============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 67 rings ring int. center anis. iso. TYR 6 0.840 154.945 -28.174-133.266 -99.200 -91.000 PHE 13 1.000 168.146 -32.002-146.911 -99.200 -91.000 TYR 14 0.840 163.281 -31.884-139.780 -99.200 -91.000 PHE 15 1.000 167.473 -36.696-136.811 -99.200 -91.000 PHE 34 1.000 145.819 -34.212-140.429 -99.200 -91.000 PHE 50 1.000 149.916 -32.709-144.069 -99.200 -91.000 HIS 56 0.900 148.834 -22.207-144.139 -99.200 -91.000 TRP 57 1.040 147.745 -28.583-140.550 -99.200 -91.000 TRP6 57 1.020 145.607 -29.383-141.226 -99.200 -91.000 TYR 59 0.840 143.992 -34.854-145.876 -99.200 -91.000 HIS 61 0.900 139.735 -37.508-147.691 -99.200 -91.000 PHE 73 1.000 137.683 -32.706-145.344 -99.200 -91.000 PHE 86 1.000 151.266 -37.384-128.370 -99.200 -91.000 PHE 88 1.000 144.424 -30.701-132.027 -99.200 -91.000 PHE 89 1.000 149.744 -32.416-137.997 -99.200 -91.000 TYR 96 0.840 132.127 -33.231-149.385 -99.200 -91.000 TYR 118 0.840 147.360 -29.176-161.930 -99.200 -91.000 PHE 120 1.000 142.236 -35.929-164.312 -99.200 -91.000 TYR 130 0.840 147.417 -41.751-170.259 -99.200 -91.000 PHE 131 1.000 143.899 -45.917-176.745 -99.200 -91.000 TYR 144 0.840 143.526 -16.210-151.358 -99.200 -91.000 TYR 145 0.840 142.369 -18.863-141.094 -99.200 -91.000 TRP 163 1.040 152.013 -32.296-172.202 -99.200 -91.000 TRP6 163 1.020 152.924 -33.578-170.428 -99.200 -91.000 TYR 175 0.840 154.786 -18.767-152.212 -99.200 -91.000 TYR 176 0.840 162.232 -22.281-155.786 -99.200 -91.000 TRP 179 1.040 156.922 -18.047-160.435 -99.200 -91.000 TRP6 179 1.020 155.880 -18.290-162.542 -99.200 -91.000 PHE 182 1.000 149.982 -27.034-157.452 -99.200 -91.000 TYR 185 0.840 150.392 -39.123-163.669 -99.200 -91.000 TRP 195 1.040 157.752 -38.896-180.260 -99.200 -91.000 TRP6 195 1.020 156.365 -40.637-179.471 -99.200 -91.000 TYR 202 0.840 169.597 -44.579-171.964 -99.200 -91.000 PHE 203 1.000 168.149 -41.761-163.998 -99.200 -91.000 TYR 227 0.840 161.839 -43.015-170.247 -99.200 -91.000 TYR 228 0.840 158.623 -43.702-176.664 -99.200 -91.000 TRP 231 1.040 146.375 -50.557-170.799 -99.200 -91.000 TRP6 231 1.020 144.957 -52.324-171.483 -99.200 -91.000 PHE 232 1.000 147.448 -45.831-169.103 -99.200 -91.000 PHE 259 1.000 161.283 -33.356-163.201 -99.200 -91.000 TYR 273 0.840 158.943 -34.723-150.695 -99.200 -91.000 TYR 275 0.840 163.733 -32.437-148.077 -99.200 -91.000 TYR 280 0.840 166.395 -32.946-152.571 -99.200 -91.000 TYR 281 0.840 159.123 -35.550-159.601 -99.200 -91.000 TYR 282 0.840 157.566 -40.831-154.493 -99.200 -91.000 TRP 288 1.040 162.943 -49.728-166.107 -99.200 -91.000 TRP6 288 1.020 165.007 -49.912-164.963 -99.200 -91.000 TRP 289 1.040 165.180 -48.493-159.498 -99.200 -91.000 TRP6 289 1.020 166.499 -50.428-159.137 -99.200 -91.000 TYR 295 0.840 164.299 -38.504-159.942 -99.200 -91.000 PHE 301 1.000 162.499 -19.094-161.204 -99.200 -91.000 PHE 336 1.000 155.034 -49.847-170.981 -99.200 -91.000 TYR 342 0.840 152.440 -40.532-153.656 -99.200 -91.000 TRP 346 1.040 161.236 -35.464-144.313 -99.200 -91.000 TRP6 346 1.020 159.934 -33.585-144.941 -99.200 -91.000 PHE 357 1.000 172.382 -35.449-154.806 -99.200 -91.000 PHE 363 1.000 165.121 -43.906-148.508 -99.200 -91.000 TYR 367 0.840 158.511 -51.630-147.141 -99.200 -91.000 TYR 380 0.840 160.744 -46.779-145.611 -99.200 -91.000 PHE 393 1.000 147.874 -50.147-138.197 -99.200 -91.000 TYR 402 0.840 148.023 -43.707-154.442 -99.200 -91.000 HIS 404 0.900 150.560 -38.423-150.447 -99.200 -91.000 PHE 408 1.000 155.581 -32.086-137.381 -99.200 -91.000 TYR 417 0.840 156.911 -35.453-132.097 -99.200 -91.000 TYR 420 0.840 155.884 -42.465-140.907 -99.200 -91.000 PHE 432 1.000 141.376 -48.229-150.169 -99.200 -91.000 PHE 437 1.000 148.752 -45.623-138.891 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1z4vA1 ILE 118 HA -0.12 0.10 0.31 -0.75 4.18 3.72 1z4vA1 ILE 118 HB -0.08 -0.09 0.09 -0.04 1.89 1.77 1z4vA1 ILE 118 HG12 -0.02 0.31 -0.02 -0.04 1.49 1.72 1z4vA1 ILE 118 HG13 -0.03 -0.10 0.24 -0.04 1.21 1.28 1z4vA1 ILE 118 HG23 -0.05 -0.01 -0.03 -0.04 0.93 0.80 1z4vA1 ILE 118 HD13 -0.02 -0.03 0.01 -0.04 0.88 0.80 1z4vA1 ASN 119 H -0.04 0.30 0.30 -0.55 8.53 8.55 1z4vA1 ASN 119 HA -0.03 -0.09 0.56 -0.75 4.76 4.45 1z4vA1 ASN 119 HB2 0.01 0.17 0.16 -0.04 2.88 3.18 1z4vA1 ASN 119 HB3 0.06 -0.09 0.09 -0.04 2.79 2.82 1z4vA1 ASN 119 HD21 -0.07 -0.05 -0.29 -0.04 7.03 6.58 1z4vA1 ASN 119 HD22 -0.03 0.38 -0.21 -0.04 7.74 7.84 1z4vA1 ASP 120 H 0.12 0.52 0.39 -0.55 8.40 8.89 1z4vA1 ASP 120 HA 0.01 0.13 0.52 -0.75 4.63 4.54 1z4vA1 ASP 120 HB2 0.08 0.15 0.36 -0.04 2.71 3.26 1z4vA1 ASP 120 HB3 0.10 -0.07 0.19 -0.04 2.70 2.88 1z4vA1 ASN 121 H -0.03 0.20 0.22 -0.55 8.53 8.37 1z4vA1 ASN 121 HA -0.02 0.11 0.42 -0.75 4.76 4.53 1z4vA1 ASN 121 HB2 -0.04 -0.02 0.12 -0.04 2.88 2.90 1z4vA1 ASN 121 HB3 -0.03 0.03 0.04 -0.04 2.79 2.79 1z4vA1 ASN 121 HD21 -0.01 0.03 0.04 -0.04 7.03 7.05 1z4vA1 ASN 121 HD22 -0.02 -0.01 0.04 -0.04 7.74 7.72 1z4vA1 ARG 122 H -0.20 0.06 -0.43 -0.55 8.46 7.34 1z4vA1 ARG 122 HA -0.17 0.10 0.45 -0.75 4.34 3.96 1z4vA1 ARG 122 HB2 -0.71 0.04 0.01 -0.04 1.90 1.20 1z4vA1 ARG 122 HB3 -0.63 -0.06 0.08 -0.04 1.80 1.14 1z4vA1 ARG 122 HG2 -0.14 0.03 -0.02 -0.04 1.67 1.50 1z4vA1 ARG 122 HG3 -0.17 0.04 0.02 -0.04 1.67 1.52 1z4vA1 ARG 122 HD2 -0.20 -0.02 0.05 -0.04 3.22 3.01 1z4vA1 ARG 122 HD3 -0.09 -0.08 0.05 -0.04 3.22 3.06 1z4vA1 TYR 123 H -0.08 0.58 -0.29 -0.55 8.29 7.95 1z4vA1 TYR 123 HA 0.08 0.31 1.13 -0.75 4.56 5.32 1z4vA1 TYR 123 HB2 -0.07 0.09 -0.05 -0.04 3.06 2.99 1z4vA1 TYR 123 HB3 -0.05 0.02 -0.04 -0.04 2.98 2.87 1z4vA1 TYR 123 HD2 0.08 0.13 -0.17 -0.04 7.15 7.15 1z4vA1 TYR 123 HE2 0.06 -0.04 -0.29 -0.04 6.85 6.55 1z4vA1 ILE 124 H 0.06 0.27 0.04 -0.55 8.25 8.07 1z4vA1 ILE 124 HA 0.07 0.19 0.39 -0.75 4.18 4.06 1z4vA1 ILE 124 HB 0.03 -0.04 0.06 -0.04 1.89 1.90 1z4vA1 ILE 124 HG12 0.01 0.02 0.13 -0.04 1.49 1.61 1z4vA1 ILE 124 HG13 0.03 -0.01 -0.08 -0.04 1.21 1.12 1z4vA1 ILE 124 HG23 0.02 0.08 -0.05 -0.04 0.93 0.94 1z4vA1 ILE 124 HD13 0.01 -0.00 0.00 -0.04 0.88 0.85 1z4vA1 ASN 125 H 0.07 0.09 -0.44 -0.55 8.53 7.71 1z4vA1 ASN 125 HA 0.08 0.22 0.91 -0.75 4.76 5.22 1z4vA1 ASN 125 HB2 0.05 0.01 0.01 -0.04 2.88 2.91 1z4vA1 ASN 125 HB3 0.07 0.01 0.16 -0.04 2.79 2.98 1z4vA1 ASN 125 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.98 1z4vA1 ASN 125 HD22 0.03 0.02 -0.01 -0.04 7.74 7.74 1z4vA1 GLY 126 H 0.17 0.67 -0.21 -0.55 8.43 8.51 1z4vA1 GLY 126 HA2 0.25 0.20 0.90 -0.51 4.01 4.85 1z4vA1 GLY 126 HA3 0.22 0.18 0.42 -0.51 4.01 4.32 1z4vA1 ILE 127 H 0.19 0.20 -0.18 -0.55 8.25 7.91 1z4vA1 ILE 127 HA 0.37 0.16 1.07 -0.75 4.18 5.02 1z4vA1 ILE 127 HB 0.11 0.02 -0.03 -0.04 1.89 1.95 1z4vA1 ILE 127 HG12 0.11 -0.01 -0.13 -0.04 1.49 1.42 1z4vA1 ILE 127 HG13 0.17 0.02 -0.35 -0.04 1.21 1.01 1z4vA1 ILE 127 HG23 0.11 -0.03 -0.26 -0.04 0.93 0.71 1z4vA1 ILE 127 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.60 1z4vA1 ASN 128 H 0.39 0.19 0.23 -0.55 8.53 8.80 1z4vA1 ASN 128 HA 0.21 0.06 0.53 -0.75 4.76 4.81 1z4vA1 ASN 128 HB2 0.07 0.02 -0.08 -0.04 2.88 2.84 1z4vA1 ASN 128 HB3 -0.04 0.06 0.27 -0.04 2.79 3.04 1z4vA1 ASN 128 HD21 0.06 0.06 0.20 -0.04 7.03 7.32 1z4vA1 ASN 128 HD22 0.05 -0.07 0.11 -0.04 7.74 7.80 1z4vA1 GLN 129 H -0.04 0.26 0.05 -0.55 8.47 8.19 1z4vA1 GLN 129 HA -0.20 0.01 0.67 -0.75 4.36 4.09 1z4vA1 GLN 129 HB2 -0.22 0.00 -0.31 -0.04 2.15 1.59 1z4vA1 GLN 129 HB3 -0.06 -0.02 -0.01 -0.04 2.02 1.90 1z4vA1 GLN 129 HG2 0.03 -0.03 -0.11 -0.04 2.40 2.24 1z4vA1 GLN 129 HG3 0.06 0.18 -1.06 -0.04 2.39 1.53 1z4vA1 GLN 129 HE21 0.14 0.45 -0.27 -0.04 6.97 7.25 1z4vA1 GLN 129 HE22 0.12 0.16 -0.16 -0.04 7.69 7.77 1z4vA1 PHE 130 H -0.09 0.13 0.04 -0.55 8.34 7.87 1z4vA1 PHE 130 HA -0.14 0.21 0.54 -0.75 4.62 4.48 1z4vA1 PHE 130 HB2 -0.07 -0.03 0.08 -0.04 3.15 3.10 1z4vA1 PHE 130 HB3 -0.08 -0.00 -0.16 -0.04 3.06 2.77 1z4vA1 PHE 130 HD2 -0.24 0.09 -0.20 -0.04 7.28 6.88 1z4vA1 PHE 130 HE2 -0.66 0.03 -0.02 -0.04 7.38 6.69 1z4vA1 PHE 130 HZ -0.68 0.01 -0.01 -0.04 7.32 6.59 1z4vA1 TYR 131 H 0.10 0.20 0.07 -0.55 8.29 8.11 1z4vA1 TYR 131 HA -0.05 0.14 0.54 -0.75 4.56 4.43 1z4vA1 TYR 131 HB2 -0.29 0.02 0.02 -0.04 3.06 2.76 1z4vA1 TYR 131 HB3 -0.54 -0.02 -0.03 -0.04 2.98 2.35 1z4vA1 TYR 131 HD2 0.14 -0.00 -0.11 -0.04 7.15 7.13 1z4vA1 TYR 131 HE2 0.17 0.02 -0.25 -0.04 6.85 6.74 1z4vA1 PHE 132 H 0.24 0.53 0.10 -0.55 8.34 8.66 1z4vA1 PHE 132 HA 0.11 0.19 1.01 -0.75 4.62 5.18 1z4vA1 PHE 132 HB2 0.09 0.08 -0.08 -0.04 3.15 3.20 1z4vA1 PHE 132 HB3 0.06 -0.09 -0.08 -0.04 3.06 2.91 1z4vA1 PHE 132 HD2 0.12 -0.02 -0.06 -0.04 7.28 7.27 1z4vA1 PHE 132 HE2 0.05 -0.01 -0.08 -0.04 7.38 7.31 1z4vA1 PHE 132 HZ -0.02 0.08 -0.02 -0.04 7.32 7.32 1z4vA1 SER 133 H 0.22 0.10 0.13 -0.55 8.46 8.37 1z4vA1 SER 133 HA 0.06 0.15 0.54 -0.75 4.49 4.49 1z4vA1 SER 133 HB2 0.04 -0.01 0.16 -0.04 3.95 4.10 1z4vA1 SER 133 HB3 0.08 0.13 0.11 -0.04 3.93 4.21 1z4vA1 ILE 134 H 0.00 0.19 0.16 -0.55 8.25 8.05 1z4vA1 ILE 134 HA -0.01 0.13 0.32 -0.75 4.18 3.87 1z4vA1 ILE 134 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 1z4vA1 ILE 134 HG12 -0.04 -0.09 0.12 -0.04 1.49 1.45 1z4vA1 ILE 134 HG13 -0.04 0.07 -0.04 -0.04 1.21 1.15 1z4vA1 ILE 134 HG23 -0.03 0.04 -0.10 -0.04 0.93 0.79 1z4vA1 ILE 134 HD13 -0.09 0.05 -0.01 -0.04 0.88 0.80 1z4vA1 ALA 135 H 0.01 0.06 -0.13 -0.55 8.40 7.79 1z4vA1 ALA 135 HA -0.01 0.12 0.35 -0.75 4.34 4.05 1z4vA1 ALA 135 HB3 0.01 0.01 0.03 -0.04 1.41 1.42 1z4vA1 GLU 136 H 0.05 0.00 -0.32 -0.55 8.60 7.79 1z4vA1 GLU 136 HA -0.02 0.10 0.39 -0.75 4.29 4.01 1z4vA1 GLU 136 HB2 0.18 0.00 0.03 -0.04 2.09 2.27 1z4vA1 GLU 136 HB3 0.03 0.07 -0.01 -0.04 1.99 2.03 1z4vA1 GLU 136 HG2 0.08 0.07 -0.00 -0.04 2.34 2.45 1z4vA1 GLU 136 HG3 0.09 -0.13 0.03 -0.04 2.34 2.29 1z4vA1 GLY 137 H 0.01 0.42 -0.38 -0.55 8.43 7.94 1z4vA1 GLY 137 HA2 -0.13 0.01 0.19 -0.51 4.01 3.56 1z4vA1 GLY 137 HA3 -0.03 0.03 0.16 -0.51 4.01 3.66 1z4vA1 ARG 138 H -0.05 0.30 -0.53 -0.55 8.46 7.63 1z4vA1 ARG 138 HA -0.06 0.05 0.39 -0.75 4.34 3.96 1z4vA1 ARG 138 HB2 -0.04 0.14 0.05 -0.04 1.90 2.01 1z4vA1 ARG 138 HB3 -0.04 -0.03 0.05 -0.04 1.80 1.74 1z4vA1 ARG 138 HG2 -0.04 -0.04 -0.04 -0.04 1.67 1.52 1z4vA1 ARG 138 HG3 -0.03 0.11 0.00 -0.04 1.67 1.71 1z4vA1 ARG 138 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 1z4vA1 ARG 138 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 1z4vA1 ASN 139 H -0.10 0.42 -0.37 -0.55 8.53 7.94 1z4vA1 ASN 139 HA -0.07 0.26 0.86 -0.75 4.76 5.06 1z4vA1 ASN 139 HB2 -0.07 -0.00 0.11 -0.04 2.88 2.87 1z4vA1 ASN 139 HB3 -0.06 -0.04 0.21 -0.04 2.79 2.86 1z4vA1 ASN 139 HD21 -0.02 -0.04 -0.05 -0.04 7.03 6.87 1z4vA1 ASN 139 HD22 -0.03 -0.04 -0.03 -0.04 7.74 7.60 1z4vA1 LEU 140 H -0.13 0.30 -0.34 -0.55 8.37 7.66 1z4vA1 LEU 140 HA -0.19 0.30 0.95 -0.75 4.35 4.65 1z4vA1 LEU 140 HB2 -0.16 0.03 -0.03 -0.04 1.64 1.45 1z4vA1 LEU 140 HB3 -0.20 -0.03 -0.15 -0.04 1.64 1.21 1z4vA1 LEU 140 HG -0.34 0.09 -0.15 -0.04 1.64 1.20 1z4vA1 LEU 140 HD13 -0.37 -0.03 -0.17 -0.04 0.93 0.32 1z4vA1 LEU 140 HD23 -0.90 -0.02 -0.30 -0.04 0.89 -0.38 1z4vA1 THR 141 H -0.10 0.59 0.29 -0.55 8.28 8.51 1z4vA1 THR 141 HA -0.06 0.16 0.78 -0.75 4.39 4.52 1z4vA1 THR 141 HB -0.05 0.07 -0.17 -0.04 4.32 4.13 1z4vA1 THR 141 HG23 -0.05 0.00 -0.13 -0.04 1.22 1.00 1z4vA1 LEU 142 H -0.04 0.11 0.09 -0.55 8.37 7.98 1z4vA1 LEU 142 HA -0.04 0.13 0.76 -0.75 4.35 4.46 1z4vA1 LEU 142 HB2 -0.05 -0.03 -0.00 -0.04 1.64 1.52 1z4vA1 LEU 142 HB3 -0.07 0.10 -0.06 -0.04 1.64 1.57 1z4vA1 LEU 142 HG -0.04 -0.07 -0.21 -0.04 1.64 1.28 1z4vA1 LEU 142 HD13 -0.08 -0.04 -0.34 -0.04 0.93 0.43 1z4vA1 LEU 142 HD23 -0.01 0.02 -0.23 -0.04 0.89 0.62 1z4vA1 GLY 143 H -0.04 0.63 0.32 -0.55 8.43 8.80 1z4vA1 GLY 143 HA2 -0.03 0.12 0.63 -0.51 4.01 4.22 1z4vA1 GLY 143 HA3 -0.04 -0.05 0.41 -0.51 4.01 3.82 1z4vA1 PRO 144 HA -0.02 0.08 0.58 -0.51 4.44 4.56 1z4vA1 PRO 144 HB2 -0.01 0.06 -0.06 -0.04 2.28 2.22 1z4vA1 PRO 144 HB3 -0.01 0.01 0.13 -0.04 2.02 2.11 1z4vA1 PRO 144 HG2 0.00 0.01 0.08 -0.04 2.03 2.08 1z4vA1 PRO 144 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1z4vA1 PRO 144 HD2 -0.01 0.06 0.20 -0.04 3.68 3.89 1z4vA1 PRO 144 HD3 -0.02 0.19 -0.03 -0.04 3.65 3.75 1z4vA1 LEU 145 H -0.01 0.06 0.17 -0.55 8.37 8.05 1z4vA1 LEU 145 HA -0.00 0.18 0.58 -0.75 4.35 4.36 1z4vA1 LEU 145 HB2 0.05 -0.06 0.14 -0.04 1.64 1.74 1z4vA1 LEU 145 HB3 0.10 0.04 0.08 -0.04 1.64 1.82 1z4vA1 LEU 145 HG -0.06 0.00 0.00 -0.04 1.64 1.55 1z4vA1 LEU 145 HD13 -0.05 -0.00 0.00 -0.04 0.93 0.84 1z4vA1 LEU 145 HD23 -0.04 0.00 -0.10 -0.04 0.89 0.71 1z4vA1 LEU 146 H -0.07 0.70 0.42 -0.55 8.37 8.87 1z4vA1 LEU 146 HA -0.19 0.11 0.87 -0.75 4.35 4.38 1z4vA1 LEU 146 HB2 -0.52 0.01 -0.03 -0.04 1.64 1.06 1z4vA1 LEU 146 HB3 -1.42 -0.04 -0.02 -0.04 1.64 0.12 1z4vA1 LEU 146 HG -0.14 0.16 -0.09 -0.04 1.64 1.52 1z4vA1 LEU 146 HD13 -0.16 -0.03 -0.14 -0.04 0.93 0.56 1z4vA1 LEU 146 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.59 1z4vA1 ASN 147 H -0.05 0.13 0.10 -0.55 8.53 8.16 1z4vA1 ASN 147 HA 0.01 0.18 0.90 -0.75 4.76 5.10 1z4vA1 ASN 147 HB2 0.05 -0.00 0.02 -0.04 2.88 2.90 1z4vA1 ASN 147 HB3 0.11 -0.04 0.14 -0.04 2.79 2.97 1z4vA1 ASN 147 HD21 0.04 -0.01 -0.16 -0.04 7.03 6.86 1z4vA1 ASN 147 HD22 0.08 -0.04 -0.11 -0.04 7.74 7.63 1z4vA1 MET 148 H 0.06 0.29 0.20 -0.55 8.47 8.48 1z4vA1 MET 148 HA 0.24 0.15 0.79 -0.75 4.52 4.95 1z4vA1 MET 148 HB2 0.35 0.02 0.09 -0.04 2.15 2.57 1z4vA1 MET 148 HB3 0.36 0.03 -0.16 -0.04 2.03 2.22 1z4vA1 MET 148 HG2 0.07 0.01 -0.03 -0.04 2.63 2.64 1z4vA1 MET 148 HG3 0.11 0.00 -0.38 -0.04 2.56 2.25 1z4vA1 MET 148 HE3 -0.12 0.03 -0.10 -0.04 2.10 1.86 1z4vA1 PRO 149 HA 0.06 0.01 0.54 -0.51 4.44 4.54 1z4vA1 PRO 149 HB2 0.31 0.04 0.06 -0.04 2.28 2.64 1z4vA1 PRO 149 HB3 0.09 0.04 0.06 -0.04 2.02 2.16 1z4vA1 PRO 149 HG2 -0.16 0.02 0.05 -0.04 2.03 1.90 1z4vA1 PRO 149 HG3 -0.01 0.03 0.02 -0.04 2.03 2.03 1z4vA1 PRO 149 HD2 0.27 0.07 0.18 -0.04 3.68 4.17 1z4vA1 PRO 149 HD3 0.08 0.12 0.18 -0.04 3.65 4.00 1z4vA1 SER 150 H -0.03 0.08 0.20 -0.55 8.46 8.18 1z4vA1 SER 150 HA -0.16 0.06 0.43 -0.75 4.49 4.07 1z4vA1 SER 150 HB2 -0.22 0.04 0.16 -0.04 3.95 3.89 1z4vA1 SER 150 HB3 -0.16 0.00 0.12 -0.04 3.93 3.86 1z4vA1 PHE 151 H -0.59 0.12 0.14 -0.55 8.34 7.45 1z4vA1 PHE 151 HA 0.02 0.18 0.65 -0.75 4.62 4.71 1z4vA1 PHE 151 HB2 0.07 -0.04 0.03 -0.04 3.15 3.16 1z4vA1 PHE 151 HB3 -0.04 0.18 0.02 -0.04 3.06 3.17 1z4vA1 PHE 151 HD2 -0.43 0.02 -0.12 -0.04 7.28 6.71 1z4vA1 PHE 151 HE2 -1.03 0.01 -0.14 -0.04 7.38 6.18 1z4vA1 PHE 151 HZ -1.38 -0.01 -0.15 -0.04 7.32 5.75 1z4vA1 ILE 152 H -0.61 0.04 -0.24 -0.55 8.25 6.89 1z4vA1 ILE 152 HA -0.42 0.19 0.72 -0.75 4.18 3.91 1z4vA1 ILE 152 HB -0.54 0.06 0.06 -0.04 1.89 1.43 1z4vA1 ILE 152 HG12 -1.75 0.06 -0.23 -0.04 1.49 -0.47 1z4vA1 ILE 152 HG13 -1.91 -0.17 -0.19 -0.04 1.21 -1.10 1z4vA1 ILE 152 HG23 -0.09 0.01 -0.20 -0.04 0.93 0.62 1z4vA1 ILE 152 HD13 -0.71 -0.01 -0.26 -0.04 0.88 -0.15 1z4vA1 PRO 153 HA -0.17 -0.00 0.39 -0.51 4.44 4.15 1z4vA1 PRO 153 HB2 -0.36 0.08 -0.10 -0.04 2.28 1.87 1z4vA1 PRO 153 HB3 -0.42 0.01 -0.00 -0.04 2.02 1.57 1z4vA1 PRO 153 HG2 -0.55 0.01 -0.05 -0.04 2.03 1.40 1z4vA1 PRO 153 HG3 -2.48 0.01 -0.04 -0.04 2.03 -0.52 1z4vA1 PRO 153 HD2 -0.33 0.05 0.11 -0.04 3.68 3.47 1z4vA1 PRO 153 HD3 -0.41 0.23 0.07 -0.04 3.65 3.50 1z4vA1 THR 154 H -0.11 0.07 0.13 -0.55 8.28 7.82 1z4vA1 THR 154 HA -0.08 0.12 0.66 -0.75 4.39 4.34 1z4vA1 THR 154 HB -0.07 -0.06 0.09 -0.04 4.32 4.24 1z4vA1 THR 154 HG23 -0.05 0.02 -0.07 -0.04 1.22 1.08 1z4vA1 ALA 155 H -0.04 0.18 0.09 -0.55 8.40 8.08 1z4vA1 ALA 155 HA -0.03 0.09 0.50 -0.75 4.34 4.15 1z4vA1 ALA 155 HB3 -0.01 -0.00 -0.02 -0.04 1.41 1.33 1z4vA1 THR 156 H -0.01 0.09 0.12 -0.55 8.28 7.93 1z4vA1 THR 156 HA -0.02 0.27 0.94 -0.75 4.39 4.83 1z4vA1 THR 156 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 1z4vA1 THR 156 HG23 -0.03 0.03 -0.15 -0.04 1.22 1.03 1z4vA1 THR 157 H -0.01 0.13 0.06 -0.55 8.28 7.91 1z4vA1 THR 157 HA -0.00 0.30 0.84 -0.75 4.39 4.77 1z4vA1 THR 157 HB 0.00 0.02 0.18 -0.04 4.32 4.48 1z4vA1 THR 157 HG23 0.01 0.02 -0.09 -0.04 1.22 1.12 1z4vA1 PRO 158 HA -0.02 0.14 0.54 -0.51 4.44 4.59 1z4vA1 PRO 158 HB2 -0.01 -0.04 0.07 -0.04 2.28 2.26 1z4vA1 PRO 158 HB3 -0.01 0.18 0.09 -0.04 2.02 2.24 1z4vA1 PRO 158 HG2 -0.01 0.02 0.10 -0.04 2.03 2.11 1z4vA1 PRO 158 HG3 -0.01 0.17 0.09 -0.04 2.03 2.24 1z4vA1 PRO 158 HD2 -0.00 0.06 0.25 -0.04 3.68 3.95 1z4vA1 PRO 158 HD3 -0.00 0.17 0.22 -0.04 3.65 4.00 1z4vA1 GLU 159 H 0.00 0.06 -0.11 -0.55 8.60 8.01 1z4vA1 GLU 159 HA -0.00 0.26 0.71 -0.75 4.29 4.50 1z4vA1 GLU 159 HB2 0.01 -0.07 0.14 -0.04 2.09 2.12 1z4vA1 GLU 159 HB3 0.00 0.02 0.05 -0.04 1.99 2.02 1z4vA1 GLU 159 HG2 0.01 0.22 -0.12 -0.04 2.34 2.42 1z4vA1 GLU 159 HG3 0.01 -0.03 0.03 -0.04 2.34 2.32 1z4vA1 GLY 160 H 0.01 -0.04 -0.24 -0.55 8.43 7.61 1z4vA1 GLY 160 HA2 0.03 0.32 0.45 -0.51 4.01 4.29 1z4vA1 GLY 160 HA3 0.01 -0.11 0.34 -0.51 4.01 3.74 1z4vA1 CYS 161 H 0.03 0.76 0.27 -0.55 8.50 9.02 1z4vA1 CYS 161 HA 0.07 0.03 1.10 -0.75 4.58 5.03 1z4vA1 CYS 161 HB2 0.07 -0.08 -0.39 -0.04 2.97 2.53 1z4vA1 CYS 161 HB3 0.04 0.14 0.01 -0.04 2.97 3.12 1z4vA1 THR 162 H 0.01 0.20 0.14 -0.55 8.28 8.08 1z4vA1 THR 162 HA -0.16 0.42 1.06 -0.75 4.39 4.96 1z4vA1 THR 162 HB -0.82 0.05 -0.06 -0.04 4.32 3.46 1z4vA1 THR 162 HG23 -0.07 -0.01 -0.22 -0.04 1.22 0.88 1z4vA1 ARG 163 H -0.16 0.69 0.26 -0.55 8.46 8.70 1z4vA1 ARG 163 HA -0.27 0.11 0.67 -0.75 4.34 4.09 1z4vA1 ARG 163 HB2 -0.18 0.03 -0.12 -0.04 1.90 1.59 1z4vA1 ARG 163 HB3 -0.33 -0.06 0.07 -0.04 1.80 1.44 1z4vA1 ARG 163 HG2 -0.71 0.08 0.04 -0.04 1.67 1.03 1z4vA1 ARG 163 HG3 -0.27 -0.06 -0.36 -0.04 1.67 0.94 1z4vA1 ARG 163 HD2 -0.88 0.00 -0.05 -0.04 3.22 2.25 1z4vA1 ARG 163 HD3 -0.31 0.04 -0.04 -0.04 3.22 2.88 1z4vA1 ILE 164 H -0.28 0.08 0.15 -0.55 8.25 7.64 1z4vA1 ILE 164 HA -0.06 0.05 0.41 -0.75 4.18 3.82 1z4vA1 ILE 164 HB -0.02 0.04 0.28 -0.04 1.89 2.15 1z4vA1 ILE 164 HG12 -0.12 -0.09 -0.45 -0.04 1.49 0.79 1z4vA1 ILE 164 HG13 -0.01 -0.02 -0.03 -0.04 1.21 1.11 1z4vA1 ILE 164 HG23 0.09 0.02 0.03 -0.04 0.93 1.03 1z4vA1 ILE 164 HD13 -0.24 0.01 0.06 -0.04 0.88 0.67 1z4vA1 PRO 165 HA -0.11 0.41 0.78 -0.51 4.44 5.00 1z4vA1 PRO 165 HB2 0.03 0.01 -0.07 -0.04 2.28 2.21 1z4vA1 PRO 165 HB3 0.16 -0.02 -0.05 -0.04 2.02 2.06 1z4vA1 PRO 165 HG2 -0.38 0.04 -0.06 -0.04 2.03 1.58 1z4vA1 PRO 165 HG3 0.00 0.00 -0.13 -0.04 2.03 1.86 1z4vA1 PRO 165 HD2 0.00 0.00 0.18 -0.04 3.68 3.82 1z4vA1 PRO 165 HD3 -0.07 0.03 -0.02 -0.04 3.65 3.55 1z4vA1 SER 166 H -0.30 0.49 0.37 -0.55 8.46 8.47 1z4vA1 SER 166 HA -0.07 0.13 0.71 -0.75 4.49 4.51 1z4vA1 SER 166 HB2 -0.01 0.33 -0.02 -0.04 3.95 4.21 1z4vA1 SER 166 HB3 -0.02 -0.16 0.01 -0.04 3.93 3.73 1z4vA1 PHE 167 H 0.25 0.22 0.20 -0.55 8.34 8.46 1z4vA1 PHE 167 HA 0.20 0.31 1.05 -0.75 4.62 5.42 1z4vA1 PHE 167 HB2 0.27 -0.01 -0.19 -0.04 3.15 3.18 1z4vA1 PHE 167 HB3 0.18 -0.04 0.03 -0.04 3.06 3.19 1z4vA1 PHE 167 HD2 0.28 0.01 -0.09 -0.04 7.28 7.43 1z4vA1 PHE 167 HE2 -0.35 -0.03 -0.20 -0.04 7.38 6.75 1z4vA1 PHE 167 HZ -0.19 -0.04 -0.18 -0.04 7.32 6.87 1z4vA1 SER 168 H -0.33 0.67 0.32 -0.55 8.46 8.57 1z4vA1 SER 168 HA -0.11 0.20 1.03 -0.75 4.49 4.85 1z4vA1 SER 168 HB2 0.00 0.24 -0.01 -0.04 3.95 4.14 1z4vA1 SER 168 HB3 -0.06 -0.08 0.05 -0.04 3.93 3.80 1z4vA1 LEU 169 H -0.11 0.28 0.23 -0.55 8.37 8.23 1z4vA1 LEU 169 HA -0.16 0.18 1.12 -0.75 4.35 4.74 1z4vA1 LEU 169 HB2 -0.18 -0.01 -0.11 -0.04 1.64 1.30 1z4vA1 LEU 169 HB3 0.03 -0.01 0.09 -0.04 1.64 1.71 1z4vA1 LEU 169 HG -0.03 0.01 -0.30 -0.04 1.64 1.28 1z4vA1 LEU 169 HD13 -0.03 0.01 -0.13 -0.04 0.93 0.73 1z4vA1 LEU 169 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.54 1z4vA1 THR 170 H -0.15 0.71 0.33 -0.55 8.28 8.62 1z4vA1 THR 170 HA -0.00 0.20 0.87 -0.75 4.39 4.70 1z4vA1 THR 170 HB -0.19 0.03 0.01 -0.04 4.32 4.12 1z4vA1 THR 170 HG23 -0.11 -0.09 0.02 -0.04 1.22 1.00 1z4vA1 LYS 171 H 0.01 0.16 0.17 -0.55 8.42 8.20 1z4vA1 LYS 171 HA 0.03 0.12 0.44 -0.75 4.32 4.16 1z4vA1 LYS 171 HB2 0.04 0.06 0.21 -0.04 1.87 2.14 1z4vA1 LYS 171 HB3 0.03 -0.11 0.18 -0.04 1.79 1.85 1z4vA1 LYS 171 HG2 0.02 -0.05 -0.13 -0.04 1.46 1.27 1z4vA1 LYS 171 HG3 0.04 0.32 0.21 -0.04 1.46 1.99 1z4vA1 LYS 171 HD2 0.04 0.02 0.08 -0.04 1.69 1.79 1z4vA1 LYS 171 HD3 0.03 -0.06 0.03 -0.04 1.68 1.64 1z4vA1 LYS 171 HE2 0.03 -0.04 0.01 -0.04 2.99 2.95 1z4vA1 LYS 171 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1z4vA1 THR 172 H -0.02 0.00 -0.10 -0.55 8.28 7.61 1z4vA1 THR 172 HA 0.00 0.15 0.71 -0.75 4.39 4.50 1z4vA1 THR 172 HB 0.03 0.05 0.08 -0.04 4.32 4.44 1z4vA1 THR 172 HG23 0.02 -0.00 0.03 -0.04 1.22 1.22 1z4vA1 HIS 173 H -0.20 0.09 -0.00 -0.55 8.41 7.76 1z4vA1 HIS 173 HA -0.17 0.07 0.62 -0.75 4.63 4.40 1z4vA1 HIS 173 HB2 -0.44 0.33 0.31 -0.04 3.26 3.42 1z4vA1 HIS 173 HB3 -0.28 0.09 -0.20 -0.04 3.20 2.78 1z4vA1 HIS 173 HD2 -0.26 0.17 -0.17 -0.04 6.97 6.66 1z4vA1 HIS 173 HE1 -0.11 0.05 0.08 -0.04 7.75 7.72 1z4vA1 TRP 174 H -0.47 0.67 0.39 -0.55 7.97 8.01 1z4vA1 TRP 174 HA -0.33 0.22 1.19 -0.75 4.62 4.95 1z4vA1 TRP 174 HB2 -0.34 0.09 0.02 -0.04 3.23 2.96 1z4vA1 TRP 174 HB3 -0.18 -0.07 -0.04 -0.04 3.23 2.91 1z4vA1 TRP 174 HD1 -0.28 -0.08 -0.31 -0.04 7.22 6.51 1z4vA1 TRP 174 HE1 -0.28 0.28 -0.34 -0.04 10.20 9.82 1z4vA1 TRP 174 HE3 0.17 0.07 -0.74 -0.04 7.59 7.05 1z4vA1 TRP 174 HZ2 -0.12 0.04 -0.71 -0.04 7.44 6.61 1z4vA1 TRP 174 HZ3 0.31 0.04 -0.42 -0.04 7.13 7.02 1z4vA1 TRP 174 HH2 0.15 0.06 -0.26 -0.04 7.19 7.10 1z4vA1 CYS 175 H 0.01 0.69 0.43 -0.55 8.50 9.08 1z4vA1 CYS 175 HA 0.19 0.26 1.04 -0.75 4.58 5.32 1z4vA1 CYS 175 HB2 0.04 -0.11 -0.02 -0.04 2.97 2.84 1z4vA1 CYS 175 HB3 0.09 0.04 -0.06 -0.04 2.97 3.00 1z4vA1 TYR 176 H 0.45 0.77 0.42 -0.55 8.29 9.38 1z4vA1 TYR 176 HA 0.39 0.29 1.02 -0.75 4.56 5.50 1z4vA1 TYR 176 HB2 0.72 -0.04 -0.16 -0.04 3.06 3.54 1z4vA1 TYR 176 HB3 0.69 -0.03 -0.04 -0.04 2.98 3.56 1z4vA1 TYR 176 HD2 0.42 -0.03 -0.18 -0.04 7.15 7.32 1z4vA1 TYR 176 HE2 -0.06 -0.03 -0.18 -0.04 6.85 6.53 1z4vA1 THR 177 H -0.91 0.46 0.36 -0.55 8.28 7.65 1z4vA1 THR 177 HA -0.16 0.26 0.76 -0.75 4.39 4.50 1z4vA1 THR 177 HB -0.06 -0.07 -0.22 -0.04 4.32 3.93 1z4vA1 THR 177 HG23 -0.08 0.00 -0.23 -0.04 1.22 0.87 1z4vA1 HIS 178 H -0.01 0.50 0.34 -0.55 8.41 8.69 1z4vA1 HIS 178 HA -0.08 0.37 0.43 -0.75 4.63 4.59 1z4vA1 HIS 178 HB2 -0.00 0.05 -0.21 -0.04 3.26 3.06 1z4vA1 HIS 178 HB3 -0.05 -0.01 -0.21 -0.04 3.20 2.89 1z4vA1 HIS 178 HD2 0.14 -0.05 -0.68 -0.04 6.97 6.34 1z4vA1 HIS 178 HE1 -0.11 0.26 -0.10 -0.04 7.75 7.76 1z4vA1 ASN 179 H 0.08 0.72 0.34 -0.55 8.53 9.12 1z4vA1 ASN 179 HA 0.12 0.17 0.94 -0.75 4.76 5.24 1z4vA1 ASN 179 HB2 0.01 -0.03 0.15 -0.04 2.88 2.96 1z4vA1 ASN 179 HB3 -0.01 -0.06 0.11 -0.04 2.79 2.80 1z4vA1 ASN 179 HD21 -0.04 0.04 -0.05 -0.04 7.03 6.94 1z4vA1 ASN 179 HD22 -0.02 -0.04 0.04 -0.04 7.74 7.68 1z4vA1 VAL 180 H 0.13 0.81 0.43 -0.55 8.24 9.05 1z4vA1 VAL 180 HA 0.07 0.33 1.17 -0.75 4.13 4.95 1z4vA1 VAL 180 HB 0.31 -0.07 0.06 -0.04 2.12 2.38 1z4vA1 VAL 180 HG13 0.16 -0.03 -0.23 -0.04 0.97 0.83 1z4vA1 VAL 180 HG23 0.37 0.00 -0.21 -0.04 0.95 1.07 1z4vA1 ILE 181 H 0.04 0.80 0.33 -0.55 8.25 8.87 1z4vA1 ILE 181 HA 0.04 0.12 0.96 -0.75 4.18 4.55 1z4vA1 ILE 181 HB 0.03 0.05 0.11 -0.04 1.89 2.04 1z4vA1 ILE 181 HG12 0.01 0.07 -0.35 -0.04 1.49 1.18 1z4vA1 ILE 181 HG13 0.02 -0.10 -0.45 -0.04 1.21 0.63 1z4vA1 ILE 181 HG23 0.03 -0.03 0.05 -0.04 0.93 0.93 1z4vA1 ILE 181 HD13 0.01 0.00 -0.21 -0.04 0.88 0.65 1z4vA1 LEU 182 H 0.04 0.19 0.13 -0.55 8.37 8.19 1z4vA1 LEU 182 HA 0.05 0.01 0.42 -0.75 4.35 4.08 1z4vA1 LEU 182 HB2 0.03 0.02 0.11 -0.04 1.64 1.76 1z4vA1 LEU 182 HB3 0.04 -0.02 0.03 -0.04 1.64 1.64 1z4vA1 LEU 182 HG 0.05 0.05 0.06 -0.04 1.64 1.76 1z4vA1 LEU 182 HD13 0.04 0.01 -0.01 -0.04 0.93 0.93 1z4vA1 LEU 182 HD23 0.09 -0.01 -0.08 -0.04 0.89 0.86 1z4vA1 ASN 183 H 0.03 0.17 -0.09 -0.55 8.53 8.10 1z4vA1 ASN 183 HA 0.02 0.15 0.98 -0.75 4.76 5.16 1z4vA1 ASN 183 HB2 0.02 0.01 0.13 -0.04 2.88 3.00 1z4vA1 ASN 183 HB3 0.02 -0.01 -0.00 -0.04 2.79 2.76 1z4vA1 ASN 183 HD21 0.02 -0.02 -0.10 -0.04 7.03 6.89 1z4vA1 ASN 183 HD22 0.02 -0.00 -0.05 -0.04 7.74 7.66 1z4vA1 GLY 184 H 0.03 0.50 0.07 -0.55 8.43 8.48 1z4vA1 GLY 184 HA2 0.04 0.07 0.38 -0.51 4.01 3.99 1z4vA1 GLY 184 HA3 0.04 0.01 0.43 -0.51 4.01 3.97 1z4vA1 CYS 185 H 0.07 0.11 0.08 -0.55 8.50 8.22 1z4vA1 CYS 185 HA 0.05 0.25 0.73 -0.75 4.58 4.85 1z4vA1 CYS 185 HB2 0.12 -0.01 0.08 -0.04 2.97 3.12 1z4vA1 CYS 185 HB3 0.06 0.02 0.15 -0.04 2.97 3.16 1z4vA1 GLN 186 H 0.05 0.16 -0.44 -0.55 8.47 7.69 1z4vA1 GLN 186 HA 0.05 0.27 0.73 -0.75 4.36 4.65 1z4vA1 GLN 186 HB2 0.06 -0.03 -0.21 -0.04 2.15 1.93 1z4vA1 GLN 186 HB3 0.05 0.02 0.01 -0.04 2.02 2.06 1z4vA1 GLN 186 HG2 0.07 -0.02 -0.00 -0.04 2.40 2.41 1z4vA1 GLN 186 HG3 0.06 -0.00 0.03 -0.04 2.39 2.44 1z4vA1 GLN 186 HE21 0.10 -0.01 0.04 -0.04 6.97 7.05 1z4vA1 GLN 186 HE22 0.08 -0.02 0.03 -0.04 7.69 7.73 1z4vA1 SER 191 HA -0.00 -0.09 0.40 -0.75 4.49 4.04 1z4vA1 SER 191 HB2 -0.00 0.09 -0.00 -0.04 3.95 4.00 1z4vA1 SER 191 HB3 -0.02 -0.07 -0.27 -0.04 3.93 3.53 1z4vA1 ASN 192 H 0.01 0.62 0.40 -0.55 8.53 9.02 1z4vA1 ASN 192 HA -0.16 0.24 1.01 -0.75 4.76 5.09 1z4vA1 ASN 192 HB2 -0.10 -0.06 0.02 -0.04 2.88 2.70 1z4vA1 ASN 192 HB3 -0.83 0.01 -0.05 -0.04 2.79 1.89 1z4vA1 ASN 192 HD21 -0.01 -0.03 -0.08 -0.04 7.03 6.87 1z4vA1 ASN 192 HD22 0.12 -0.02 -0.09 -0.04 7.74 7.71 1z4vA1 GLN 193 H -0.15 0.49 0.27 -0.55 8.47 8.53 1z4vA1 GLN 193 HA 0.11 0.24 1.14 -0.75 4.36 5.10 1z4vA1 GLN 193 HB2 -0.03 0.08 -0.10 -0.04 2.15 2.05 1z4vA1 GLN 193 HB3 -0.04 -0.11 0.13 -0.04 2.02 1.96 1z4vA1 GLN 193 HG2 -0.03 -0.07 -0.17 -0.04 2.40 2.09 1z4vA1 GLN 193 HG3 0.01 0.08 -0.24 -0.04 2.39 2.20 1z4vA1 GLN 193 HE21 0.01 0.06 -0.27 -0.04 6.97 6.72 1z4vA1 GLN 193 HE22 -0.01 -0.03 -0.25 -0.04 7.69 7.36 1z4vA1 PHE 194 H 0.32 0.59 0.31 -0.55 8.34 9.01 1z4vA1 PHE 194 HA 0.26 0.12 0.87 -0.75 4.62 5.12 1z4vA1 PHE 194 HB2 0.14 -0.04 0.04 -0.04 3.15 3.25 1z4vA1 PHE 194 HB3 -0.24 -0.00 0.13 -0.04 3.06 2.90 1z4vA1 PHE 194 HD2 -0.09 -0.08 -0.15 -0.04 7.28 6.92 1z4vA1 PHE 194 HE2 0.12 -0.02 -0.10 -0.04 7.38 7.34 1z4vA1 PHE 194 HZ 0.11 -0.01 -0.04 -0.04 7.32 7.33 1z4vA1 VAL 195 H -0.57 0.71 0.44 -0.55 8.24 8.27 1z4vA1 VAL 195 HA -0.14 0.31 1.15 -0.75 4.13 4.69 1z4vA1 VAL 195 HB -0.16 -0.10 0.00 -0.04 2.12 1.82 1z4vA1 VAL 195 HG13 -0.05 0.01 -0.14 -0.04 0.97 0.75 1z4vA1 VAL 195 HG23 -0.07 0.00 -0.26 -0.04 0.95 0.58 1z4vA1 SER 196 H 0.10 0.78 0.44 -0.55 8.46 9.24 1z4vA1 SER 196 HA -0.05 0.23 1.03 -0.75 4.49 4.95 1z4vA1 SER 196 HB2 0.49 -0.03 -0.21 -0.04 3.95 4.16 1z4vA1 SER 196 HB3 0.82 -0.07 -0.04 -0.04 3.93 4.60 1z4vA1 MET 197 H -0.11 0.60 0.40 -0.55 8.47 8.82 1z4vA1 MET 197 HA -0.58 0.24 0.88 -0.75 4.52 4.30 1z4vA1 MET 197 HB2 -0.22 0.07 0.14 -0.04 2.15 2.10 1z4vA1 MET 197 HB3 -0.09 -0.01 -0.13 -0.04 2.03 1.76 1z4vA1 MET 197 HG2 -0.09 0.00 -0.07 -0.04 2.63 2.43 1z4vA1 MET 197 HG3 -0.11 -0.04 -0.15 -0.04 2.56 2.22 1z4vA1 MET 197 HE3 -0.05 0.01 -0.24 -0.04 2.10 1.78 1z4vA1 GLY 198 H -1.72 0.53 0.35 -0.55 8.43 7.04 1z4vA1 GLY 198 HA2 -0.55 0.01 0.53 -0.51 4.01 3.49 1z4vA1 GLY 198 HA3 -0.86 0.27 0.58 -0.51 4.01 3.49 1z4vA1 ILE 199 H -0.22 0.55 0.30 -0.55 8.25 8.34 1z4vA1 ILE 199 HA -0.19 0.11 0.98 -0.75 4.18 4.33 1z4vA1 ILE 199 HB -0.10 -0.04 -0.08 -0.04 1.89 1.63 1z4vA1 ILE 199 HG12 -0.12 -0.01 0.02 -0.04 1.49 1.34 1z4vA1 ILE 199 HG13 -0.08 -0.10 -0.38 -0.04 1.21 0.61 1z4vA1 ILE 199 HG23 -0.21 0.07 -0.20 -0.04 0.93 0.55 1z4vA1 ILE 199 HD13 -0.05 0.04 -0.07 -0.04 0.88 0.75 1z4vA1 ILE 200 H -0.13 0.17 0.21 -0.55 8.25 7.95 1z4vA1 ILE 200 HA -0.47 0.28 1.02 -0.75 4.18 4.26 1z4vA1 ILE 200 HB -0.60 -0.05 0.05 -0.04 1.89 1.24 1z4vA1 ILE 200 HG12 -1.63 0.04 -0.21 -0.04 1.49 -0.35 1z4vA1 ILE 200 HG13 -0.35 -0.08 -0.22 -0.04 1.21 0.52 1z4vA1 ILE 200 HG23 -1.16 0.00 -0.19 -0.04 0.93 -0.46 1z4vA1 ILE 200 HD13 -1.11 0.02 -0.16 -0.04 0.88 -0.42 1z4vA1 GLU 201 H -0.10 0.53 0.33 -0.55 8.60 8.82 1z4vA1 GLU 201 HA 0.25 0.05 0.80 -0.75 4.29 4.63 1z4vA1 GLU 201 HB2 0.11 0.03 0.11 -0.04 2.09 2.30 1z4vA1 GLU 201 HB3 0.07 0.03 -0.14 -0.04 1.99 1.90 1z4vA1 GLU 201 HG2 0.18 0.04 0.02 -0.04 2.34 2.53 1z4vA1 GLU 201 HG3 0.27 0.05 -0.23 -0.04 2.34 2.39 1z4vA1 PRO 202 HA 0.15 0.14 0.36 -0.51 4.44 4.58 1z4vA1 PRO 202 HB2 0.02 0.13 -0.06 -0.04 2.28 2.32 1z4vA1 PRO 202 HB3 0.03 -0.01 0.00 -0.04 2.02 2.01 1z4vA1 PRO 202 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 1z4vA1 PRO 202 HG3 -0.04 -0.02 0.05 -0.04 2.03 1.98 1z4vA1 PRO 202 HD2 0.08 0.11 0.25 -0.04 3.68 4.08 1z4vA1 PRO 202 HD3 0.07 0.03 0.14 -0.04 3.65 3.85 1z4vA1 THR 203 H -0.05 0.43 0.05 -0.55 8.28 8.16 1z4vA1 THR 203 HA -0.05 0.20 0.76 -0.75 4.39 4.54 1z4vA1 THR 203 HB -0.22 -0.10 0.14 -0.04 4.32 4.09 1z4vA1 THR 203 HG23 -0.05 0.06 -0.12 -0.04 1.22 1.07 1z4vA1 SER 204 H -0.11 0.19 0.13 -0.55 8.46 8.13 1z4vA1 SER 204 HA -0.05 0.12 0.35 -0.75 4.49 4.16 1z4vA1 SER 204 HB2 -0.04 0.04 0.10 -0.04 3.95 4.01 1z4vA1 SER 204 HB3 -0.05 0.02 0.12 -0.04 3.93 3.98 1z4vA1 ALA 205 H -0.26 0.02 -0.38 -0.55 8.40 7.23 1z4vA1 ALA 205 HA -0.06 0.16 0.57 -0.75 4.34 4.26 1z4vA1 ALA 205 HB3 -0.33 0.00 0.05 -0.04 1.41 1.09 1z4vA1 GLY 206 H -0.14 0.49 -0.43 -0.55 8.43 7.81 1z4vA1 GLY 206 HA2 0.02 0.02 0.28 -0.51 4.01 3.82 1z4vA1 GLY 206 HA3 0.08 0.18 0.68 -0.51 4.01 4.45 1z4vA1 PHE 207 H -0.37 0.04 -0.37 -0.55 8.34 7.09 1z4vA1 PHE 207 HA -0.21 0.22 0.77 -0.75 4.62 4.64 1z4vA1 PHE 207 HB2 -0.21 0.08 0.00 -0.04 3.15 2.98 1z4vA1 PHE 207 HB3 0.14 0.00 -0.08 -0.04 3.06 3.08 1z4vA1 PHE 207 HD2 0.08 0.17 -0.21 -0.04 7.28 7.28 1z4vA1 PHE 207 HE2 0.06 0.09 -0.14 -0.04 7.38 7.36 1z4vA1 PHE 207 HZ 0.05 0.04 0.02 -0.04 7.32 7.39 1z4vA1 PRO 208 HA 0.10 0.15 0.37 -0.51 4.44 4.55 1z4vA1 PRO 208 HB2 0.16 0.03 -0.16 -0.04 2.28 2.27 1z4vA1 PRO 208 HB3 -0.31 -0.02 -0.10 -0.04 2.02 1.55 1z4vA1 PRO 208 HG2 -0.06 0.06 -0.08 -0.04 2.03 1.91 1z4vA1 PRO 208 HG3 -0.02 0.02 -0.08 -0.04 2.03 1.91 1z4vA1 PRO 208 HD2 -0.35 0.12 0.05 -0.04 3.68 3.46 1z4vA1 PRO 208 HD3 -1.13 0.12 0.14 -0.04 3.65 2.75 1z4vA1 PHE 209 H 0.06 0.35 0.21 -0.55 8.34 8.40 1z4vA1 PHE 209 HA 0.18 0.14 0.69 -0.75 4.62 4.87 1z4vA1 PHE 209 HB2 0.06 0.01 -0.04 -0.04 3.15 3.14 1z4vA1 PHE 209 HB3 0.03 0.10 0.07 -0.04 3.06 3.22 1z4vA1 PHE 209 HD2 0.10 0.01 -0.05 -0.04 7.28 7.29 1z4vA1 PHE 209 HE2 0.10 0.03 -0.08 -0.04 7.38 7.39 1z4vA1 PHE 209 HZ 0.11 -0.01 -0.05 -0.04 7.32 7.32 1z4vA1 PHE 210 H 0.32 0.23 -0.01 -0.55 8.34 8.33 1z4vA1 PHE 210 HA -0.24 0.15 0.72 -0.75 4.62 4.49 1z4vA1 PHE 210 HB2 -0.38 0.01 0.10 -0.04 3.15 2.84 1z4vA1 PHE 210 HB3 -1.14 0.02 -0.11 -0.04 3.06 1.80 1z4vA1 PHE 210 HD2 -1.26 -0.01 -0.20 -0.04 7.28 5.76 1z4vA1 PHE 210 HE2 -0.15 0.01 -0.20 -0.04 7.38 6.99 1z4vA1 PHE 210 HZ -0.11 0.01 -0.18 -0.04 7.32 7.00 1z4vA1 ARG 211 H -0.32 0.52 0.28 -0.55 8.46 8.39 1z4vA1 ARG 211 HA -0.59 0.07 0.58 -0.75 4.34 3.64 1z4vA1 ARG 211 HB2 -0.36 -0.00 -0.00 -0.04 1.90 1.49 1z4vA1 ARG 211 HB3 -0.12 -0.07 0.10 -0.04 1.80 1.66 1z4vA1 ARG 211 HG2 0.04 0.12 -0.30 -0.04 1.67 1.49 1z4vA1 ARG 211 HG3 0.22 -0.01 -0.04 -0.04 1.67 1.80 1z4vA1 ARG 211 HD2 0.15 -0.03 -0.06 -0.04 3.22 3.24 1z4vA1 ARG 211 HD3 0.03 -0.01 -0.08 -0.04 3.22 3.11 1z4vA1 THR 212 H 0.16 0.18 0.16 -0.55 8.28 8.23 1z4vA1 THR 212 HA 0.08 0.08 0.50 -0.75 4.39 4.29 1z4vA1 THR 212 HB 0.21 -0.03 0.12 -0.04 4.32 4.59 1z4vA1 THR 212 HG23 0.18 -0.01 -0.12 -0.04 1.22 1.24 1z4vA1 LEU 213 H -0.15 0.61 0.60 -0.55 8.37 8.87 1z4vA1 LEU 213 HA 0.04 0.17 0.95 -0.75 4.35 4.76 1z4vA1 LEU 213 HB2 0.01 0.02 0.07 -0.04 1.64 1.69 1z4vA1 LEU 213 HB3 0.22 -0.01 0.12 -0.04 1.64 1.93 1z4vA1 LEU 213 HG -0.11 -0.00 -0.09 -0.04 1.64 1.39 1z4vA1 LEU 213 HD13 -0.11 0.00 -0.03 -0.04 0.93 0.75 1z4vA1 LEU 213 HD23 0.03 0.04 -0.10 -0.04 0.89 0.83 1z4vA1 LYS 214 H -0.03 0.30 0.28 -0.55 8.42 8.41 1z4vA1 LYS 214 HA -0.03 0.09 0.54 -0.75 4.32 4.17 1z4vA1 LYS 214 HB2 -0.09 0.13 -0.12 -0.04 1.87 1.74 1z4vA1 LYS 214 HB3 -0.05 -0.09 -0.05 -0.04 1.79 1.56 1z4vA1 LYS 214 HG2 -0.07 0.09 -0.15 -0.04 1.46 1.29 1z4vA1 LYS 214 HG3 -0.10 0.02 0.11 -0.04 1.46 1.44 1z4vA1 LYS 214 HD2 -0.07 -0.06 -0.21 -0.04 1.69 1.31 1z4vA1 LYS 214 HD3 -0.09 -0.00 -0.09 -0.04 1.68 1.46 1z4vA1 LYS 214 HE2 -0.19 -0.06 -0.01 -0.04 2.99 2.69 1z4vA1 LYS 214 HE3 -0.14 -0.02 -0.01 -0.04 2.99 2.78 1z4vA1 THR 215 H -0.02 0.27 0.21 -0.55 8.28 8.19 1z4vA1 THR 215 HA -0.13 0.27 1.00 -0.75 4.39 4.77 1z4vA1 THR 215 HB 0.07 -0.06 0.01 -0.04 4.32 4.30 1z4vA1 THR 215 HG23 0.08 -0.01 -0.14 -0.04 1.22 1.12 1z4vA1 LEU 216 H -0.37 0.74 0.42 -0.55 8.37 8.61 1z4vA1 LEU 216 HA -0.03 0.12 0.68 -0.75 4.35 4.37 1z4vA1 LEU 216 HB2 -0.12 -0.03 -0.02 -0.04 1.64 1.43 1z4vA1 LEU 216 HB3 -0.05 -0.03 -0.03 -0.04 1.64 1.49 1z4vA1 LEU 216 HG -0.06 0.15 -0.15 -0.04 1.64 1.54 1z4vA1 LEU 216 HD13 -0.09 -0.02 -0.40 -0.04 0.93 0.38 1z4vA1 LEU 216 HD23 -0.05 -0.00 -0.13 -0.04 0.89 0.67 1z4vA1 TYR 217 H 0.09 0.22 0.04 -0.55 8.29 8.10 1z4vA1 TYR 217 HA 0.00 0.23 0.92 -0.75 4.56 4.96 1z4vA1 TYR 217 HB2 0.11 0.00 -0.15 -0.04 3.06 2.97 1z4vA1 TYR 217 HB3 0.05 -0.02 0.14 -0.04 2.98 3.11 1z4vA1 TYR 217 HD2 0.13 0.02 -0.10 -0.04 7.15 7.17 1z4vA1 TYR 217 HE2 0.11 -0.00 -0.16 -0.04 6.85 6.76 1z4vA1 LEU 218 H -0.04 0.64 0.17 -0.55 8.37 8.59 1z4vA1 LEU 218 HA -0.09 0.04 0.56 -0.75 4.35 4.11 1z4vA1 LEU 218 HB2 -0.09 -0.02 0.28 -0.04 1.64 1.77 1z4vA1 LEU 218 HB3 -0.08 -0.01 0.05 -0.04 1.64 1.56 1z4vA1 LEU 218 HG -0.05 0.07 -0.01 -0.04 1.64 1.61 1z4vA1 LEU 218 HD13 -0.05 0.00 -0.10 -0.04 0.93 0.74 1z4vA1 LEU 218 HD23 -0.05 -0.01 -0.12 -0.04 0.89 0.67 1z4vA1 SER 219 H -0.13 0.32 0.20 -0.55 8.46 8.30 1z4vA1 SER 219 HA -0.22 0.15 0.87 -0.75 4.49 4.52 1z4vA1 SER 219 HB2 -0.65 -0.01 -0.20 -0.04 3.95 3.05 1z4vA1 SER 219 HB3 -0.14 0.04 0.17 -0.04 3.93 3.96 1z4vA1 ASP 220 H -0.09 0.13 0.14 -0.55 8.40 8.03 1z4vA1 ASP 220 HA -0.04 0.17 0.65 -0.75 4.63 4.66 1z4vA1 ASP 220 HB2 -0.03 0.02 0.18 -0.04 2.71 2.84 1z4vA1 ASP 220 HB3 -0.04 0.08 -0.21 -0.04 2.70 2.49 1z4vA1 GLY 221 H -0.06 0.14 0.11 -0.55 8.43 8.07 1z4vA1 GLY 221 HA2 -0.03 0.06 0.34 -0.51 4.01 3.87 1z4vA1 GLY 221 HA3 -0.03 0.18 0.70 -0.51 4.01 4.35 1z4vA1 VAL 222 H -0.05 -0.00 -0.37 -0.55 8.24 7.26 1z4vA1 VAL 222 HA -0.04 0.12 0.64 -0.75 4.13 4.09 1z4vA1 VAL 222 HB -0.06 -0.06 0.05 -0.04 2.12 2.01 1z4vA1 VAL 222 HG13 -0.06 -0.00 -0.25 -0.04 0.97 0.62 1z4vA1 VAL 222 HG23 -0.03 0.02 -0.10 -0.04 0.95 0.80 1z4vA1 ASN 223 H -0.06 0.20 0.11 -0.55 8.53 8.23 1z4vA1 ASN 223 HA -0.09 0.24 0.51 -0.75 4.76 4.67 1z4vA1 ASN 223 HB2 -0.06 0.02 0.17 -0.04 2.88 2.97 1z4vA1 ASN 223 HB3 -0.10 0.11 0.34 -0.04 2.79 3.10 1z4vA1 ASN 223 HD21 -0.04 -0.06 -0.00 -0.04 7.03 6.88 1z4vA1 ASN 223 HD22 -0.05 0.16 0.01 -0.04 7.74 7.81 1z4vA1 ARG 224 H -0.11 0.45 0.07 -0.55 8.46 8.32 1z4vA1 ARG 224 HA -0.21 0.16 0.48 -0.75 4.34 4.02 1z4vA1 ARG 224 HB2 -0.09 0.02 0.06 -0.04 1.90 1.85 1z4vA1 ARG 224 HB3 -0.11 -0.01 -0.11 -0.04 1.80 1.53 1z4vA1 ARG 224 HG2 -0.09 0.01 -0.22 -0.04 1.67 1.33 1z4vA1 ARG 224 HG3 -0.09 -0.05 -0.24 -0.04 1.67 1.26 1z4vA1 ARG 224 HD2 -0.06 -0.01 -0.14 -0.04 3.22 2.97 1z4vA1 ARG 224 HD3 -0.05 -0.03 -0.17 -0.04 3.22 2.93 1z4vA1 LYS 225 H -0.49 0.67 0.43 -0.55 8.42 8.48 1z4vA1 LYS 225 HA -0.14 0.18 0.95 -0.75 4.32 4.55 1z4vA1 LYS 225 HB2 -0.99 0.03 0.03 -0.04 1.87 0.90 1z4vA1 LYS 225 HB3 -0.14 -0.09 0.08 -0.04 1.79 1.61 1z4vA1 LYS 225 HG2 -0.27 0.10 -0.47 -0.04 1.46 0.78 1z4vA1 LYS 225 HG3 -0.22 -0.06 -0.06 -0.04 1.46 1.08 1z4vA1 LYS 225 HD2 -0.05 -0.08 -0.01 -0.04 1.69 1.51 1z4vA1 LYS 225 HD3 -0.09 0.15 -0.10 -0.04 1.68 1.60 1z4vA1 LYS 225 HE2 -0.06 0.06 -0.13 -0.04 2.99 2.81 1z4vA1 LYS 225 HE3 -0.03 -0.07 -0.08 -0.04 2.99 2.78 1z4vA1 SER 226 H 0.02 0.13 0.14 -0.55 8.46 8.21 1z4vA1 SER 226 HA 0.13 0.04 0.30 -0.75 4.49 4.20 1z4vA1 SER 226 HB2 0.44 -0.10 -0.07 -0.04 3.95 4.18 1z4vA1 SER 226 HB3 0.40 0.08 0.03 -0.04 3.93 4.41 1z4vA1 CYS 227 H -0.02 -0.04 -0.38 -0.55 8.50 7.51 1z4vA1 CYS 227 HA -0.11 0.30 0.59 -0.75 4.58 4.60 1z4vA1 CYS 227 HB2 -0.03 -0.02 -0.13 -0.04 2.97 2.74 1z4vA1 CYS 227 HB3 -0.05 0.00 -0.21 -0.04 2.97 2.67 1z4vA1 SER 228 H -0.10 0.62 0.42 -0.55 8.46 8.85 1z4vA1 SER 228 HA 0.12 0.31 0.74 -0.75 4.49 4.90 1z4vA1 SER 228 HB2 0.09 -0.05 0.18 -0.04 3.95 4.14 1z4vA1 SER 228 HB3 0.43 0.01 -0.03 -0.04 3.93 4.30 1z4vA1 ILE 229 H 0.17 0.21 0.05 -0.55 8.25 8.13 1z4vA1 ILE 229 HA 0.23 0.27 1.14 -0.75 4.18 5.06 1z4vA1 ILE 229 HB 0.05 0.02 -0.26 -0.04 1.89 1.67 1z4vA1 ILE 229 HG12 0.08 -0.04 -0.18 -0.04 1.49 1.32 1z4vA1 ILE 229 HG13 0.09 0.08 -0.19 -0.04 1.21 1.14 1z4vA1 ILE 229 HG23 0.08 -0.03 -0.43 -0.04 0.93 0.51 1z4vA1 ILE 229 HD13 0.04 -0.02 -0.25 -0.04 0.88 0.61 1z4vA1 SER 230 H 0.21 0.61 0.27 -0.55 8.46 9.00 1z4vA1 SER 230 HA 0.05 0.12 0.70 -0.75 4.49 4.60 1z4vA1 SER 230 HB2 -0.10 -0.08 -0.23 -0.04 3.95 3.51 1z4vA1 SER 230 HB3 0.00 0.03 -0.12 -0.04 3.93 3.80 1z4vA1 THR 231 H -0.04 0.13 0.11 -0.55 8.28 7.93 1z4vA1 THR 231 HA -0.05 0.19 0.61 -0.75 4.39 4.38 1z4vA1 THR 231 HB -0.12 -0.04 0.06 -0.04 4.32 4.18 1z4vA1 THR 231 HG23 -0.19 -0.02 -0.22 -0.04 1.22 0.75 1z4vA1 VAL 232 H 0.01 0.69 0.19 -0.55 8.24 8.58 1z4vA1 VAL 232 HA -0.36 0.12 0.49 -0.75 4.13 3.63 1z4vA1 VAL 232 HB -0.25 0.04 -0.09 -0.04 2.12 1.78 1z4vA1 VAL 232 HG13 -0.06 0.01 -0.37 -0.04 0.97 0.50 1z4vA1 VAL 232 HG23 -0.10 0.00 -0.64 -0.04 0.95 0.17 1z4vA1 PRO 233 HA -0.03 -0.02 0.48 -0.51 4.44 4.36 1z4vA1 PRO 233 HB2 -0.08 0.04 0.08 -0.04 2.28 2.28 1z4vA1 PRO 233 HB3 -0.05 0.03 0.07 -0.04 2.02 2.03 1z4vA1 PRO 233 HG2 -0.21 0.05 0.04 -0.04 2.03 1.87 1z4vA1 PRO 233 HG3 -0.17 0.02 0.03 -0.04 2.03 1.87 1z4vA1 PRO 233 HD2 -0.62 0.13 0.10 -0.04 3.68 3.26 1z4vA1 PRO 233 HD3 -1.25 0.12 0.08 -0.04 3.65 2.56 1z4vA1 GLY 234 H -0.02 0.11 0.23 -0.55 8.43 8.21 1z4vA1 GLY 234 HA2 -0.06 0.01 0.36 -0.51 4.01 3.81 1z4vA1 GLY 234 HA3 0.07 0.09 0.46 -0.51 4.01 4.12 1z4vA1 GLY 235 H 0.02 0.56 -0.12 -0.55 8.43 8.34 1z4vA1 GLY 235 HA2 -0.08 0.00 0.35 -0.51 4.01 3.77 1z4vA1 GLY 235 HA3 -0.09 0.12 0.52 -0.51 4.01 4.06 1z4vA1 CYS 236 H -0.12 0.63 0.25 -0.55 8.50 8.71 1z4vA1 CYS 236 HA 0.02 0.18 0.93 -0.75 4.58 4.96 1z4vA1 CYS 236 HB2 -0.03 -0.03 -0.02 -0.04 2.97 2.86 1z4vA1 CYS 236 HB3 0.03 0.02 -0.08 -0.04 2.97 2.89 1z4vA1 MET 237 H 0.06 0.82 0.25 -0.55 8.47 9.05 1z4vA1 MET 237 HA -0.01 0.23 1.04 -0.75 4.52 5.03 1z4vA1 MET 237 HB2 0.03 -0.05 -0.15 -0.04 2.15 1.93 1z4vA1 MET 237 HB3 0.22 -0.02 -0.04 -0.04 2.03 2.15 1z4vA1 MET 237 HG2 0.23 0.06 -0.36 -0.04 2.63 2.52 1z4vA1 MET 237 HG3 0.06 0.00 -0.18 -0.04 2.56 2.40 1z4vA1 MET 237 HE3 0.04 0.00 -0.15 -0.04 2.10 1.95 1z4vA1 MET 238 H 0.02 0.82 0.32 -0.55 8.47 9.08 1z4vA1 MET 238 HA 0.07 0.26 1.13 -0.75 4.52 5.23 1z4vA1 MET 238 HB2 0.01 -0.06 -0.17 -0.04 2.15 1.89 1z4vA1 MET 238 HB3 -0.02 -0.05 0.02 -0.04 2.03 1.94 1z4vA1 MET 238 HG2 -0.05 -0.03 -0.36 -0.04 2.63 2.16 1z4vA1 MET 238 HG3 -0.01 0.18 -0.21 -0.04 2.56 2.48 1z4vA1 MET 238 HE3 -0.04 -0.02 -0.19 -0.04 2.10 1.81 1z4vA1 TYR 239 H -0.20 0.74 0.34 -0.55 8.29 8.62 1z4vA1 TYR 239 HA -0.26 0.28 1.12 -0.75 4.56 4.95 1z4vA1 TYR 239 HB2 -0.99 -0.04 -0.09 -0.04 3.06 1.89 1z4vA1 TYR 239 HB3 -1.26 -0.01 0.13 -0.04 2.98 1.79 1z4vA1 TYR 239 HD2 -0.24 0.12 0.01 -0.04 7.15 6.99 1z4vA1 TYR 239 HE2 -0.04 -0.00 -0.18 -0.04 6.85 6.59 1z4vA1 CYS 240 H 0.03 0.72 0.37 -0.55 8.50 9.07 1z4vA1 CYS 240 HA -0.25 0.26 0.81 -0.75 4.58 4.65 1z4vA1 CYS 240 HB2 -0.08 -0.06 -0.14 -0.04 2.97 2.64 1z4vA1 CYS 240 HB3 -0.15 0.05 0.08 -0.04 2.97 2.92 1z4vA1 PHE 241 H -0.11 0.45 0.31 -0.55 8.34 8.44 1z4vA1 PHE 241 HA -0.05 0.24 0.98 -0.75 4.62 5.03 1z4vA1 PHE 241 HB2 -0.07 0.14 0.08 -0.04 3.15 3.25 1z4vA1 PHE 241 HB3 -0.16 -0.02 -0.00 -0.04 3.06 2.83 1z4vA1 PHE 241 HD2 -0.08 0.10 -0.14 -0.04 7.28 7.12 1z4vA1 PHE 241 HE2 -0.01 -0.05 -0.15 -0.04 7.38 7.13 1z4vA1 PHE 241 HZ 0.01 -0.07 -0.07 -0.04 7.32 7.15 1z4vA1 VAL 242 H 0.10 0.57 0.18 -0.55 8.24 8.54 1z4vA1 VAL 242 HA -0.25 0.27 0.78 -0.75 4.13 4.18 1z4vA1 VAL 242 HB 0.00 -0.08 0.14 -0.04 2.12 2.14 1z4vA1 VAL 242 HG13 -0.05 -0.01 -0.19 -0.04 0.97 0.68 1z4vA1 VAL 242 HG23 -0.04 0.00 -0.25 -0.04 0.95 0.63 1z4vA1 SER 243 H -0.37 0.62 0.29 -0.55 8.46 8.45 1z4vA1 SER 243 HA 0.12 0.07 0.67 -0.75 4.49 4.60 1z4vA1 SER 243 HB2 -0.43 -0.00 0.06 -0.04 3.95 3.53 1z4vA1 SER 243 HB3 -0.15 0.05 0.11 -0.04 3.93 3.89 1z4vA1 THR 244 H 0.08 0.11 0.23 -0.55 8.28 8.15 1z4vA1 THR 244 HA 0.01 0.20 0.84 -0.75 4.39 4.68 1z4vA1 THR 244 HB 0.02 -0.03 0.17 -0.04 4.32 4.43 1z4vA1 THR 244 HG23 0.01 0.03 -0.24 -0.04 1.22 0.97 1z4vA1 GLN 245 H 0.07 0.19 0.17 -0.55 8.47 8.35 1z4vA1 GLN 245 HA 0.04 0.11 0.51 -0.75 4.36 4.26 1z4vA1 GLN 245 HB2 0.04 -0.02 0.10 -0.04 2.15 2.24 1z4vA1 GLN 245 HB3 0.04 0.15 -0.23 -0.04 2.02 1.94 1z4vA1 GLN 245 HG2 0.07 -0.15 -0.11 -0.04 2.40 2.17 1z4vA1 GLN 245 HG3 0.07 0.14 -0.31 -0.04 2.39 2.25 1z4vA1 GLN 245 HE21 0.03 0.07 -0.12 -0.04 6.97 6.91 1z4vA1 GLN 245 HE22 0.04 -0.01 -0.12 -0.04 7.69 7.56 1z4vA1 PRO 246 HA 0.11 0.06 0.43 -0.51 4.44 4.53 1z4vA1 PRO 246 HB2 0.08 -0.10 0.08 -0.04 2.28 2.30 1z4vA1 PRO 246 HB3 0.11 0.05 0.13 -0.04 2.02 2.27 1z4vA1 PRO 246 HG2 0.05 0.07 0.10 -0.04 2.03 2.20 1z4vA1 PRO 246 HG3 0.07 0.07 0.10 -0.04 2.03 2.22 1z4vA1 PRO 246 HD2 0.05 0.11 0.20 -0.04 3.68 3.99 1z4vA1 PRO 246 HD3 0.05 0.18 0.21 -0.04 3.65 4.05 1z4vA1 GLU 247 H 0.15 0.16 0.19 -0.55 8.60 8.56 1z4vA1 GLU 247 HA 0.12 0.15 0.38 -0.75 4.29 4.19 1z4vA1 GLU 247 HB2 0.19 0.06 0.12 -0.04 2.09 2.43 1z4vA1 GLU 247 HB3 0.22 -0.06 0.14 -0.04 1.99 2.24 1z4vA1 GLU 247 HG2 -0.09 -0.01 -0.38 -0.04 2.34 1.83 1z4vA1 GLU 247 HG3 0.14 0.03 -0.06 -0.04 2.34 2.41 1z4vA1 ARG 248 H 0.19 0.06 -0.17 -0.55 8.46 7.99 1z4vA1 ARG 248 HA 0.03 0.09 0.35 -0.75 4.34 4.06 1z4vA1 ARG 248 HB2 0.33 -0.01 0.08 -0.04 1.90 2.26 1z4vA1 ARG 248 HB3 0.10 -0.03 0.01 -0.04 1.80 1.85 1z4vA1 ARG 248 HG2 0.24 -0.02 -0.02 -0.04 1.67 1.83 1z4vA1 ARG 248 HG3 0.21 0.06 0.07 -0.04 1.67 1.96 1z4vA1 ARG 248 HD2 -0.56 -0.04 0.02 -0.04 3.22 2.60 1z4vA1 ARG 248 HD3 -0.30 -0.05 -0.01 -0.04 3.22 2.82 1z4vA1 ASP 249 H 0.11 0.15 -0.37 -0.55 8.40 7.74 1z4vA1 ASP 249 HA 0.13 0.01 0.37 -0.75 4.63 4.38 1z4vA1 ASP 249 HB2 0.07 0.22 -0.01 -0.04 2.71 2.94 1z4vA1 ASP 249 HB3 0.05 -0.00 -0.01 -0.04 2.70 2.70 1z4vA1 ASP 250 H 0.08 0.31 -0.34 -0.55 8.40 7.91 1z4vA1 ASP 250 HA -0.01 0.05 0.36 -0.75 4.63 4.27 1z4vA1 ASP 250 HB2 -0.11 0.19 0.12 -0.04 2.71 2.88 1z4vA1 ASP 250 HB3 -0.26 0.01 -0.04 -0.04 2.70 2.37 1z4vA1 TYR 251 H 0.21 0.23 -0.32 -0.55 8.29 7.85 1z4vA1 TYR 251 HA -0.08 0.06 0.31 -0.75 4.56 4.09 1z4vA1 TYR 251 HB2 -0.14 0.04 -0.04 -0.04 3.06 2.88 1z4vA1 TYR 251 HB3 -0.14 0.11 -0.40 -0.04 2.98 2.51 1z4vA1 TYR 251 HD2 -0.24 0.14 -0.06 -0.04 7.15 6.94 1z4vA1 TYR 251 HE2 -0.21 -0.02 -0.27 -0.04 6.85 6.31 1z4vA1 PHE 252 H 0.32 0.19 -0.24 -0.55 8.34 8.06 1z4vA1 PHE 252 HA 0.04 0.08 0.49 -0.75 4.62 4.48 1z4vA1 PHE 252 HB2 0.00 0.03 0.12 -0.04 3.15 3.26 1z4vA1 PHE 252 HB3 -0.00 -0.07 -0.03 -0.04 3.06 2.92 1z4vA1 PHE 252 HD2 -0.01 0.15 0.01 -0.04 7.28 7.40 1z4vA1 PHE 252 HE2 -0.11 0.09 0.04 -0.04 7.38 7.36 1z4vA1 PHE 252 HZ -0.12 0.08 0.02 -0.04 7.32 7.27 1z4vA1 SER 253 H 0.12 0.47 -0.08 -0.55 8.46 8.43 1z4vA1 SER 253 HA 0.06 -0.10 0.51 -0.75 4.49 4.21 1z4vA1 SER 253 HB2 0.03 -0.15 0.09 -0.04 3.95 3.88 1z4vA1 SER 253 HB3 0.05 -0.10 0.10 -0.04 3.93 3.94 1z4vA1 ALA 254 H 0.03 0.00 0.19 -0.55 8.40 8.07 1z4vA1 ALA 254 HA 0.00 0.17 0.45 -0.75 4.34 4.22 1z4vA1 ALA 254 HB3 0.00 -0.03 0.09 -0.04 1.41 1.43 1z4vA1 ALA 255 H 0.01 -0.07 -0.22 -0.55 8.40 7.58 1z4vA1 ALA 255 HA 0.02 0.07 0.73 -0.75 4.34 4.41 1z4vA1 ALA 255 HB3 0.01 -0.03 0.03 -0.04 1.41 1.38 1z4vA1 PRO 256 HA -0.04 0.41 0.55 -0.51 4.44 4.85 1z4vA1 PRO 256 HB2 -0.02 0.01 -0.09 -0.04 2.28 2.14 1z4vA1 PRO 256 HB3 0.03 0.24 -0.16 -0.04 2.02 2.09 1z4vA1 PRO 256 HG2 0.01 -0.01 -0.02 -0.04 2.03 1.97 1z4vA1 PRO 256 HG3 0.03 -0.09 -0.07 -0.04 2.03 1.85 1z4vA1 PRO 256 HD2 0.02 -0.08 0.23 -0.04 3.68 3.81 1z4vA1 PRO 256 HD3 0.03 0.18 0.29 -0.04 3.65 4.11 1z4vA1 PRO 257 HA 0.05 0.01 0.48 -0.51 4.44 4.47 1z4vA1 PRO 257 HB2 0.18 0.04 0.01 -0.04 2.28 2.47 1z4vA1 PRO 257 HB3 0.24 0.12 0.16 -0.04 2.02 2.51 1z4vA1 PRO 257 HG2 -0.25 -0.03 0.08 -0.04 2.03 1.80 1z4vA1 PRO 257 HG3 -0.01 0.03 0.11 -0.04 2.03 2.12 1z4vA1 PRO 257 HD2 -0.15 -0.01 0.23 -0.04 3.68 3.71 1z4vA1 PRO 257 HD3 -0.12 0.36 0.36 -0.04 3.65 4.21 1z4vA1 GLU 258 H 0.07 0.10 0.21 -0.55 8.60 8.42 1z4vA1 GLU 258 HA 0.03 0.11 0.53 -0.75 4.29 4.21 1z4vA1 GLU 258 HB2 0.02 0.01 0.12 -0.04 2.09 2.21 1z4vA1 GLU 258 HB3 0.03 -0.07 0.13 -0.04 1.99 2.03 1z4vA1 GLU 258 HG2 0.02 0.01 -0.27 -0.04 2.34 2.06 1z4vA1 GLU 258 HG3 0.02 0.04 0.05 -0.04 2.34 2.41 1z4vA1 GLN 259 H 0.04 0.23 0.26 -0.55 8.47 8.45 1z4vA1 GLN 259 HA 0.14 0.21 1.02 -0.75 4.36 4.97 1z4vA1 GLN 259 HB2 0.03 0.10 0.14 -0.04 2.15 2.38 1z4vA1 GLN 259 HB3 0.18 -0.02 -0.02 -0.04 2.02 2.12 1z4vA1 GLN 259 HG2 0.02 0.12 -0.11 -0.04 2.40 2.39 1z4vA1 GLN 259 HG3 -0.01 -0.04 -0.09 -0.04 2.39 2.21 1z4vA1 GLN 259 HE21 -0.08 0.28 -0.03 -0.04 6.97 7.10 1z4vA1 GLN 259 HE22 0.00 0.30 -0.29 -0.04 7.69 7.66 1z4vA1 ARG 260 H 0.14 0.77 0.34 -0.55 8.46 9.16 1z4vA1 ARG 260 HA 0.03 0.27 1.15 -0.75 4.34 5.03 1z4vA1 ARG 260 HB2 0.01 -0.05 -0.11 -0.04 1.90 1.70 1z4vA1 ARG 260 HB3 0.00 -0.01 -0.12 -0.04 1.80 1.63 1z4vA1 ARG 260 HG2 0.01 0.08 -0.25 -0.04 1.67 1.47 1z4vA1 ARG 260 HG3 0.01 -0.06 -0.55 -0.04 1.67 1.04 1z4vA1 ARG 260 HD2 -0.03 -0.03 -0.25 -0.04 3.22 2.88 1z4vA1 ARG 260 HD3 -0.02 -0.01 -0.23 -0.04 3.22 2.92 1z4vA1 ILE 261 H 0.00 0.56 0.29 -0.55 8.25 8.56 1z4vA1 ILE 261 HA 0.01 0.35 1.14 -0.75 4.18 4.92 1z4vA1 ILE 261 HB -0.05 0.04 -0.02 -0.04 1.89 1.81 1z4vA1 ILE 261 HG12 -0.01 -0.05 -0.10 -0.04 1.49 1.29 1z4vA1 ILE 261 HG13 -0.01 -0.06 0.05 -0.04 1.21 1.15 1z4vA1 ILE 261 HG23 -0.10 0.01 -0.23 -0.04 0.93 0.57 1z4vA1 ILE 261 HD13 0.02 0.01 -0.35 -0.04 0.88 0.52 1z4vA1 ILE 262 H -0.02 0.80 0.31 -0.55 8.25 8.79 1z4vA1 ILE 262 HA -0.03 0.23 1.11 -0.75 4.18 4.74 1z4vA1 ILE 262 HB -0.04 -0.04 0.03 -0.04 1.89 1.81 1z4vA1 ILE 262 HG12 -0.04 -0.01 -0.15 -0.04 1.49 1.26 1z4vA1 ILE 262 HG13 -0.02 -0.02 -0.24 -0.04 1.21 0.88 1z4vA1 ILE 262 HG23 -0.04 -0.01 -0.29 -0.04 0.93 0.55 1z4vA1 ILE 262 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.58 1z4vA1 ILE 263 H -0.06 0.71 0.31 -0.55 8.25 8.66 1z4vA1 ILE 263 HA -0.15 0.23 1.06 -0.75 4.18 4.57 1z4vA1 ILE 263 HB -0.15 -0.05 0.14 -0.04 1.89 1.79 1z4vA1 ILE 263 HG12 -0.07 -0.01 -0.13 -0.04 1.49 1.24 1z4vA1 ILE 263 HG13 -0.04 0.02 -0.15 -0.04 1.21 0.99 1z4vA1 ILE 263 HG23 -0.69 -0.01 -0.23 -0.04 0.93 -0.04 1z4vA1 ILE 263 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 1z4vA1 MET 264 H -0.22 0.80 0.25 -0.55 8.47 8.76 1z4vA1 MET 264 HA -0.12 0.22 0.97 -0.75 4.52 4.85 1z4vA1 MET 264 HB2 -0.09 -0.04 0.08 -0.04 2.15 2.06 1z4vA1 MET 264 HB3 -0.07 0.05 -0.08 -0.04 2.03 1.88 1z4vA1 MET 264 HG2 -0.06 0.02 -0.19 -0.04 2.63 2.35 1z4vA1 MET 264 HG3 -0.08 -0.09 -0.64 -0.04 2.56 1.71 1z4vA1 MET 264 HE3 -0.04 0.02 -0.22 -0.04 2.10 1.82 1z4vA1 TYR 265 H 0.01 0.58 0.17 -0.55 8.29 8.49 1z4vA1 TYR 265 HA -0.02 0.20 0.80 -0.75 4.56 4.78 1z4vA1 TYR 265 HB2 -0.04 -0.07 0.10 -0.04 3.06 3.02 1z4vA1 TYR 265 HB3 -0.02 -0.06 0.11 -0.04 2.98 2.97 1z4vA1 TYR 265 HD2 -0.03 0.09 -0.14 -0.04 7.15 7.03 1z4vA1 TYR 265 HE2 -0.04 0.04 -0.16 -0.04 6.85 6.65 1z4vA1 TYR 266 H 0.18 0.80 0.36 -0.55 8.29 9.07 1z4vA1 TYR 266 HA -0.10 0.09 0.33 -0.75 4.56 4.13 1z4vA1 TYR 266 HB2 -0.20 -0.00 0.00 -0.04 3.06 2.81 1z4vA1 TYR 266 HB3 -0.10 -0.02 0.06 -0.04 2.98 2.88 1z4vA1 TYR 266 HD2 -0.14 -0.03 -0.09 -0.04 7.15 6.85 1z4vA1 TYR 266 HE2 -0.11 -0.01 -0.06 -0.04 6.85 6.62 1z4vA1 ASN 267 H 0.08 0.04 -0.42 -0.55 8.53 7.68 1z4vA1 ASN 267 HA -0.16 0.18 0.60 -0.75 4.76 4.63 1z4vA1 ASN 267 HB2 -0.06 0.03 0.16 -0.04 2.88 2.97 1z4vA1 ASN 267 HB3 -0.02 -0.00 0.06 -0.04 2.79 2.78 1z4vA1 ASN 267 HD21 -0.19 0.00 -0.02 -0.04 7.03 6.79 1z4vA1 ASN 267 HD22 -0.09 0.02 0.01 -0.04 7.74 7.64 1z4vA1 ASP 268 H -0.08 0.41 -0.60 -0.55 8.40 7.58 1z4vA1 ASP 268 HA -0.05 0.09 0.22 -0.75 4.63 4.14 1z4vA1 ASP 268 HB2 -0.10 0.01 -0.45 -0.04 2.71 2.13 1z4vA1 ASP 268 HB3 -0.05 -0.02 0.13 -0.04 2.70 2.71 1z4vA1 THR 269 H 0.05 -0.04 -0.44 -0.55 8.28 7.31 1z4vA1 THR 269 HA 0.02 0.11 0.59 -0.75 4.39 4.36 1z4vA1 THR 269 HB 0.15 -0.11 0.03 -0.04 4.32 4.36 1z4vA1 THR 269 HG23 0.08 0.00 -0.19 -0.04 1.22 1.08 1z4vA1 ILE 270 H 0.03 0.22 0.19 -0.55 8.25 8.14 1z4vA1 ILE 270 HA 0.00 0.31 1.06 -0.75 4.18 4.80 1z4vA1 ILE 270 HB -0.01 -0.03 0.09 -0.04 1.89 1.90 1z4vA1 ILE 270 HG12 -0.03 0.02 -0.16 -0.04 1.49 1.28 1z4vA1 ILE 270 HG13 -0.01 0.10 -0.45 -0.04 1.21 0.81 1z4vA1 ILE 270 HG23 -0.03 -0.01 -0.20 -0.04 0.93 0.65 1z4vA1 ILE 270 HD13 -0.03 -0.01 -0.08 -0.04 0.88 0.72 1z4vA1 VAL 271 H -0.01 0.64 0.25 -0.55 8.24 8.57 1z4vA1 VAL 271 HA 0.01 0.17 1.02 -0.75 4.13 4.58 1z4vA1 VAL 271 HB 0.04 -0.06 0.19 -0.04 2.12 2.25 1z4vA1 VAL 271 HG13 0.02 0.04 -0.03 -0.04 0.97 0.96 1z4vA1 VAL 271 HG23 0.10 -0.02 -0.19 -0.04 0.95 0.80 1z4vA1 GLU 272 H -0.01 0.19 0.15 -0.55 8.60 8.39 1z4vA1 GLU 272 HA -0.02 0.25 1.12 -0.75 4.29 4.89 1z4vA1 GLU 272 HB2 -0.02 -0.04 -0.05 -0.04 2.09 1.93 1z4vA1 GLU 272 HB3 -0.02 -0.02 0.05 -0.04 1.99 1.97 1z4vA1 GLU 272 HG2 -0.01 -0.01 -0.34 -0.04 2.34 1.93 1z4vA1 GLU 272 HG3 -0.02 0.04 -0.14 -0.04 2.34 2.19 1z4vA1 ARG 273 H -0.01 0.55 0.28 -0.55 8.46 8.73 1z4vA1 ARG 273 HA -0.01 0.13 0.91 -0.75 4.34 4.63 1z4vA1 ARG 273 HB2 -0.01 -0.07 -0.01 -0.04 1.90 1.77 1z4vA1 ARG 273 HB3 -0.01 0.25 -0.07 -0.04 1.80 1.93 1z4vA1 ARG 273 HG2 -0.00 -0.08 -0.58 -0.04 1.67 0.96 1z4vA1 ARG 273 HG3 -0.01 -0.18 -0.22 -0.04 1.67 1.23 1z4vA1 ARG 273 HD2 -0.01 0.10 -0.05 -0.04 3.22 3.23 1z4vA1 ARG 273 HD3 -0.01 0.03 0.13 -0.04 3.22 3.34 1z4vA1 ILE 274 H -0.01 0.16 0.16 -0.55 8.25 8.02 1z4vA1 ILE 274 HA 0.00 0.24 0.83 -0.75 4.18 4.50 1z4vA1 ILE 274 HB -0.00 -0.04 0.17 -0.04 1.89 1.98 1z4vA1 ILE 274 HG12 -0.00 0.04 -0.06 -0.04 1.49 1.42 1z4vA1 ILE 274 HG13 -0.00 -0.07 -0.04 -0.04 1.21 1.05 1z4vA1 ILE 274 HG23 0.00 0.01 -0.07 -0.04 0.93 0.84 1z4vA1 ILE 274 HD13 -0.00 -0.01 -0.02 -0.04 0.88 0.81 1z4vA1 ILE 275 H 0.00 0.56 0.24 -0.55 8.25 8.49 1z4vA1 ILE 275 HA -0.02 0.30 1.05 -0.75 4.18 4.75 1z4vA1 ILE 275 HB -0.05 -0.05 -0.11 -0.04 1.89 1.65 1z4vA1 ILE 275 HG12 -0.02 0.02 -0.25 -0.04 1.49 1.19 1z4vA1 ILE 275 HG13 -0.04 0.03 -0.21 -0.04 1.21 0.95 1z4vA1 ILE 275 HG23 -0.04 -0.01 -0.34 -0.04 0.93 0.50 1z4vA1 ILE 275 HD13 -0.20 -0.01 -0.23 -0.04 0.88 0.39 1z4vA1 ASN 276 H -0.02 0.71 0.18 -0.55 8.53 8.86 1z4vA1 ASN 276 HA -0.02 0.16 0.78 -0.75 4.76 4.93 1z4vA1 ASN 276 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.90 1z4vA1 ASN 276 HB3 -0.00 -0.04 0.09 -0.04 2.79 2.79 1z4vA1 ASN 276 HD21 -0.00 -0.03 -0.16 -0.04 7.03 6.80 1z4vA1 ASN 276 HD22 -0.00 -0.00 -0.13 -0.04 7.74 7.56 1z4vA1 PRO 277 HA -0.02 0.15 0.56 -0.51 4.44 4.62 1z4vA1 PRO 277 HB2 -0.06 0.06 -0.09 -0.04 2.28 2.15 1z4vA1 PRO 277 HB3 -0.06 -0.01 -0.15 -0.04 2.02 1.76 1z4vA1 PRO 277 HG2 -0.11 0.00 -0.09 -0.04 2.03 1.79 1z4vA1 PRO 277 HG3 -0.14 0.01 -0.18 -0.04 2.03 1.68 1z4vA1 PRO 277 HD2 -0.06 0.16 -0.04 -0.04 3.68 3.70 1z4vA1 PRO 277 HD3 -0.07 0.03 -0.24 -0.04 3.65 3.32 1z4vA1 PRO 278 HA 0.01 -0.02 0.53 -0.51 4.44 4.45 1z4vA1 PRO 278 HB2 0.01 0.03 0.04 -0.04 2.28 2.33 1z4vA1 PRO 278 HB3 0.02 -0.04 0.15 -0.04 2.02 2.10 1z4vA1 PRO 278 HG2 0.02 0.04 0.13 -0.04 2.03 2.18 1z4vA1 PRO 278 HG3 0.01 0.01 0.16 -0.04 2.03 2.17 1z4vA1 PRO 278 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 1z4vA1 PRO 278 HD3 0.00 0.23 0.31 -0.04 3.65 4.15 1z4vA1 GLY 279 H 0.04 0.10 0.17 -0.55 8.43 8.20 1z4vA1 GLY 279 HA2 0.09 -0.01 0.30 -0.51 4.01 3.88 1z4vA1 GLY 279 HA3 0.09 0.12 0.42 -0.51 4.01 4.14 1z4vA1 VAL 280 H 0.05 0.05 -0.18 -0.55 8.24 7.61 1z4vA1 VAL 280 HA 0.21 0.17 0.88 -0.75 4.13 4.63 1z4vA1 VAL 280 HB -0.02 0.03 0.05 -0.04 2.12 2.13 1z4vA1 VAL 280 HG13 -0.08 0.00 -0.17 -0.04 0.97 0.68 1z4vA1 VAL 280 HG23 -0.21 0.03 -0.27 -0.04 0.95 0.46 1z4vA1 LEU 281 H 0.04 0.06 0.11 -0.55 8.37 8.03 1z4vA1 LEU 281 HA 0.05 0.16 0.50 -0.75 4.35 4.31 1z4vA1 LEU 281 HB2 0.02 0.05 0.13 -0.04 1.64 1.81 1z4vA1 LEU 281 HB3 0.03 -0.07 0.14 -0.04 1.64 1.70 1z4vA1 LEU 281 HG 0.02 0.00 -0.18 -0.04 1.64 1.45 1z4vA1 LEU 281 HD13 0.02 0.00 0.08 -0.04 0.93 0.99 1z4vA1 LEU 281 HD23 0.01 -0.01 -0.00 -0.04 0.89 0.85 1z4vA1 ASP 282 H 0.05 0.31 0.22 -0.55 8.40 8.43 1z4vA1 ASP 282 HA 0.03 0.10 0.30 -0.75 4.63 4.31 1z4vA1 ASP 282 HB2 0.03 0.22 0.04 -0.04 2.71 2.96 1z4vA1 ASP 282 HB3 0.01 -0.04 0.18 -0.04 2.70 2.81 1z4vA1 VAL 283 H 0.13 0.40 -0.38 -0.55 8.24 7.84 1z4vA1 VAL 283 HA 0.02 0.07 0.89 -0.75 4.13 4.36 1z4vA1 VAL 283 HB 0.35 0.18 -0.13 -0.04 2.12 2.48 1z4vA1 VAL 283 HG13 -0.04 -0.05 -0.05 -0.04 0.97 0.79 1z4vA1 VAL 283 HG23 0.09 -0.01 -0.24 -0.04 0.95 0.75 1z4vA1 TRP 284 H 0.39 0.56 0.22 -0.55 7.97 8.60 1z4vA1 TRP 284 HA 0.00 0.15 1.02 -0.75 4.62 5.04 1z4vA1 TRP 284 HB2 -0.03 -0.02 0.07 -0.04 3.23 3.21 1z4vA1 TRP 284 HB3 -0.07 0.24 -0.07 -0.04 3.23 3.29 1z4vA1 TRP 284 HD1 0.00 0.07 0.13 -0.04 7.22 7.39 1z4vA1 TRP 284 HE1 0.01 0.03 -0.08 -0.04 10.20 10.12 1z4vA1 TRP 284 HE3 -0.05 0.28 -0.07 -0.04 7.59 7.71 1z4vA1 TRP 284 HZ2 0.01 -0.01 -0.24 -0.04 7.44 7.16 1z4vA1 TRP 284 HZ3 0.04 -0.03 -0.36 -0.04 7.13 6.74 1z4vA1 TRP 284 HH2 0.06 -0.01 -0.47 -0.04 7.19 6.73 1z4vA1 ALA 285 H 0.03 0.48 0.28 -0.55 8.40 8.65 1z4vA1 ALA 285 HA 0.01 0.12 0.34 -0.75 4.34 4.05 1z4vA1 ALA 285 HB3 -0.04 0.03 0.01 -0.04 1.41 1.37 1z4vA1 THR 286 H -0.02 0.18 0.08 -0.55 8.28 7.97 1z4vA1 THR 286 HA -0.18 0.24 0.75 -0.75 4.39 4.44 1z4vA1 THR 286 HB -0.60 -0.10 -0.22 -0.04 4.32 3.36 1z4vA1 THR 286 HG23 -0.44 0.02 -0.00 -0.04 1.22 0.75 1z4vA1 LEU 287 H -0.32 0.32 0.10 -0.55 8.37 7.92 1z4vA1 LEU 287 HA -0.19 0.16 0.64 -0.75 4.35 4.20 1z4vA1 LEU 287 HB2 -0.28 0.05 -0.31 -0.04 1.64 1.06 1z4vA1 LEU 287 HB3 -0.19 0.02 -0.07 -0.04 1.64 1.36 1z4vA1 LEU 287 HG -0.15 0.00 -0.32 -0.04 1.64 1.13 1z4vA1 LEU 287 HD13 -0.78 0.01 -0.15 -0.04 0.93 -0.03 1z4vA1 LEU 287 HD23 -0.40 -0.01 -0.19 -0.04 0.89 0.26 1z4vA1 ASN 288 H -0.29 0.63 0.28 -0.55 8.53 8.60 1z4vA1 ASN 288 HA -0.35 0.17 0.83 -0.75 4.76 4.66 1z4vA1 ASN 288 HB2 -0.62 -0.03 -0.08 -0.04 2.88 2.11 1z4vA1 ASN 288 HB3 -0.05 0.16 0.02 -0.04 2.79 2.89 1z4vA1 ASN 288 HD21 -0.32 -0.08 -0.12 -0.04 7.03 6.48 1z4vA1 ASN 288 HD22 -0.07 0.02 -0.12 -0.04 7.74 7.53 1z4vA1 PRO 289 HA 0.07 0.16 0.64 -0.51 4.44 4.81 1z4vA1 PRO 289 HB2 -0.11 0.28 0.19 -0.04 2.28 2.60 1z4vA1 PRO 289 HB3 -0.32 -0.04 0.15 -0.04 2.02 1.77 1z4vA1 PRO 289 HG2 -0.66 0.08 -0.16 -0.04 2.03 1.25 1z4vA1 PRO 289 HG3 -2.28 -0.03 -0.23 -0.04 2.03 -0.55 1z4vA1 PRO 289 HD2 0.04 0.18 0.21 -0.04 3.68 4.07 1z4vA1 PRO 289 HD3 -0.20 0.08 0.02 -0.04 3.65 3.51 1z4vA1 GLY 290 H 0.27 0.75 0.17 -0.55 8.43 9.09 1z4vA1 GLY 290 HA2 0.26 0.06 0.41 -0.51 4.01 4.23 1z4vA1 GLY 290 HA3 0.27 -0.04 0.33 -0.51 4.01 4.07 1z4vA1 THR 291 H 0.17 0.11 -0.50 -0.55 8.28 7.51 1z4vA1 THR 291 HA 0.11 0.22 -0.12 -0.75 4.39 3.84 1z4vA1 THR 291 HB 0.10 0.03 -0.02 -0.04 4.32 4.39 1z4vA1 THR 291 HG23 0.20 -0.04 -0.37 -0.04 1.22 0.97 1z4vA1 GLY 292 H 0.26 0.30 -0.66 -0.55 8.43 7.79 1z4vA1 GLY 292 HA2 0.39 -0.01 0.67 -0.51 4.01 4.55 1z4vA1 GLY 292 HA3 0.34 0.07 0.49 -0.51 4.01 4.40 1z4vA1 SER 293 H 0.21 0.04 0.33 -0.55 8.46 8.49 1z4vA1 SER 293 HA 0.19 0.04 0.53 -0.75 4.49 4.50 1z4vA1 SER 293 HB2 0.06 0.02 0.27 -0.04 3.95 4.26 1z4vA1 SER 293 HB3 0.14 0.13 0.30 -0.04 3.93 4.45 1z4vA1 GLY 294 H 0.16 0.40 0.22 -0.55 8.43 8.67 1z4vA1 GLY 294 HA2 0.02 0.11 0.97 -0.51 4.01 4.60 1z4vA1 GLY 294 HA3 -0.34 0.00 0.38 -0.51 4.01 3.54 1z4vA1 VAL 295 H -0.16 0.52 0.36 -0.55 8.24 8.40 1z4vA1 VAL 295 HA 0.00 0.13 0.88 -0.75 4.13 4.39 1z4vA1 VAL 295 HB 0.06 0.01 -0.07 -0.04 2.12 2.07 1z4vA1 VAL 295 HG13 0.02 -0.00 -0.43 -0.04 0.97 0.52 1z4vA1 VAL 295 HG23 0.01 -0.00 -0.14 -0.04 0.95 0.77 1z4vA1 TYR 296 H 0.16 0.16 0.16 -0.55 8.29 8.22 1z4vA1 TYR 296 HA 0.04 0.22 0.83 -0.75 4.56 4.90 1z4vA1 TYR 296 HB2 0.00 0.24 0.10 -0.04 3.06 3.35 1z4vA1 TYR 296 HB3 0.02 -0.07 0.16 -0.04 2.98 3.05 1z4vA1 TYR 296 HD2 0.03 0.04 -0.16 -0.04 7.15 7.02 1z4vA1 TYR 296 HE2 0.01 0.05 -0.15 -0.04 6.85 6.72 1z4vA1 TYR 297 H 0.03 1.05 0.31 -0.55 8.29 9.13 1z4vA1 TYR 297 HA -0.15 0.10 0.93 -0.75 4.56 4.69 1z4vA1 TYR 297 HB2 0.00 0.02 -0.27 -0.04 3.06 2.77 1z4vA1 TYR 297 HB3 0.04 0.03 0.01 -0.04 2.98 3.01 1z4vA1 TYR 297 HD2 0.08 0.01 -0.09 -0.04 7.15 7.11 1z4vA1 TYR 297 HE2 0.18 0.09 -0.02 -0.04 6.85 7.05 1z4vA1 LEU 298 H -0.45 0.19 0.12 -0.55 8.37 7.68 1z4vA1 LEU 298 HA -0.32 0.02 0.35 -0.75 4.35 3.64 1z4vA1 LEU 298 HB2 -0.44 0.13 -0.18 -0.04 1.64 1.11 1z4vA1 LEU 298 HB3 -0.36 0.01 0.20 -0.04 1.64 1.45 1z4vA1 LEU 298 HG -1.33 -0.02 -0.04 -0.04 1.64 0.21 1z4vA1 LEU 298 HD13 -0.62 0.01 -0.03 -0.04 0.93 0.25 1z4vA1 LEU 298 HD23 -0.33 -0.00 0.06 -0.04 0.89 0.58 1z4vA1 GLY 299 H -0.65 0.04 -0.30 -0.55 8.43 6.98 1z4vA1 GLY 299 HA2 0.01 -0.04 0.28 -0.51 4.01 3.75 1z4vA1 GLY 299 HA3 0.00 0.15 0.55 -0.51 4.01 4.20 1z4vA1 TRP 300 H 0.19 0.62 -0.37 -0.55 7.97 7.86 1z4vA1 TRP 300 HA 0.09 0.16 0.98 -0.75 4.62 5.10 1z4vA1 TRP 300 HB2 0.13 0.09 -0.03 -0.04 3.23 3.38 1z4vA1 TRP 300 HB3 0.06 -0.02 -0.17 -0.04 3.23 3.06 1z4vA1 TRP 300 HD1 0.08 0.22 -0.17 -0.04 7.22 7.31 1z4vA1 TRP 300 HE1 0.15 0.09 0.01 -0.04 10.20 10.41 1z4vA1 TRP 300 HE3 0.02 -0.11 -0.58 -0.04 7.59 6.87 1z4vA1 TRP 300 HZ2 0.07 0.10 0.05 -0.04 7.44 7.62 1z4vA1 TRP 300 HZ3 -0.01 0.18 -0.07 -0.04 7.13 7.18 1z4vA1 TRP 300 HH2 0.01 0.05 0.02 -0.04 7.19 7.22 1z4vA1 VAL 301 H 0.21 0.79 0.27 -0.55 8.24 8.96 1z4vA1 VAL 301 HA 0.11 0.20 0.97 -0.75 4.13 4.66 1z4vA1 VAL 301 HB 0.10 -0.02 0.07 -0.04 2.12 2.23 1z4vA1 VAL 301 HG13 -0.37 0.01 -0.25 -0.04 0.97 0.32 1z4vA1 VAL 301 HG23 0.15 -0.01 -0.16 -0.04 0.95 0.89 1z4vA1 LEU 302 H -0.08 0.73 0.34 -0.55 8.37 8.81 1z4vA1 LEU 302 HA -0.00 0.32 1.01 -0.75 4.35 4.93 1z4vA1 LEU 302 HB2 -0.04 -0.07 0.08 -0.04 1.64 1.57 1z4vA1 LEU 302 HB3 -0.04 0.02 -0.07 -0.04 1.64 1.51 1z4vA1 LEU 302 HG 0.11 0.04 -0.14 -0.04 1.64 1.61 1z4vA1 LEU 302 HD13 -0.11 -0.01 -0.12 -0.04 0.93 0.65 1z4vA1 LEU 302 HD23 0.05 0.01 -0.24 -0.04 0.89 0.66 1z4vA1 PHE 303 H 0.15 0.66 0.32 -0.55 8.34 8.93 1z4vA1 PHE 303 HA 0.15 0.20 1.03 -0.75 4.62 5.24 1z4vA1 PHE 303 HB2 0.18 -0.05 0.01 -0.04 3.15 3.25 1z4vA1 PHE 303 HB3 0.31 0.11 0.01 -0.04 3.06 3.46 1z4vA1 PHE 303 HD2 0.08 0.07 -0.16 -0.04 7.28 7.23 1z4vA1 PHE 303 HE2 0.07 -0.04 -0.32 -0.04 7.38 7.05 1z4vA1 PHE 303 HZ 0.07 -0.00 -0.37 -0.04 7.32 6.98 1z4vA1 PRO 304 HA 0.23 0.21 0.67 -0.51 4.44 5.04 1z4vA1 PRO 304 HB2 0.45 0.04 -0.07 -0.04 2.28 2.66 1z4vA1 PRO 304 HB3 0.48 0.00 -0.12 -0.04 2.02 2.34 1z4vA1 PRO 304 HG2 0.32 -0.26 0.12 -0.04 2.03 2.18 1z4vA1 PRO 304 HG3 0.32 0.15 -0.20 -0.04 2.03 2.26 1z4vA1 PRO 304 HD2 0.43 0.10 0.14 -0.04 3.68 4.31 1z4vA1 PRO 304 HD3 0.27 0.19 0.09 -0.04 3.65 4.16 1z4vA1 ILE 305 H 0.22 0.70 0.31 -0.55 8.25 8.93 1z4vA1 ILE 305 HA 0.29 0.21 0.87 -0.75 4.18 4.79 1z4vA1 ILE 305 HB -0.01 0.03 -0.06 -0.04 1.89 1.82 1z4vA1 ILE 305 HG12 0.05 -0.02 -0.79 -0.04 1.49 0.69 1z4vA1 ILE 305 HG13 0.09 -0.05 -0.51 -0.04 1.21 0.70 1z4vA1 ILE 305 HG23 0.24 -0.01 -0.38 -0.04 0.93 0.74 1z4vA1 ILE 305 HD13 -0.26 0.00 -0.42 -0.04 0.88 0.16 1z4vA1 TYR 306 H 0.18 0.54 0.24 -0.55 8.29 8.70 1z4vA1 TYR 306 HA 0.34 0.27 0.58 -0.75 4.56 5.00 1z4vA1 TYR 306 HB2 0.25 -0.03 0.02 -0.04 3.06 3.25 1z4vA1 TYR 306 HB3 0.23 0.23 -0.20 -0.04 2.98 3.20 1z4vA1 TYR 306 HD2 0.19 0.03 -0.46 -0.04 7.15 6.87 1z4vA1 TYR 306 HE2 0.19 0.11 -0.22 -0.04 6.85 6.88 1z4vA1 GLY 307 H 0.45 0.53 0.27 -0.55 8.43 9.13 1z4vA1 GLY 307 HA2 -0.08 -0.01 0.14 -0.51 4.01 3.55 1z4vA1 GLY 307 HA3 0.25 0.25 0.40 -0.51 4.01 4.39 1z4vA1 GLY 308 H 0.01 0.23 0.15 -0.55 8.43 8.28 1z4vA1 GLY 308 HA2 0.16 0.32 0.95 -0.51 4.01 4.93 1z4vA1 GLY 308 HA3 0.22 0.03 0.25 -0.51 4.01 4.00 1z4vA1 VAL 309 H -0.05 0.65 0.36 -0.55 8.24 8.65 1z4vA1 VAL 309 HA -0.32 0.24 1.03 -0.75 4.13 4.32 1z4vA1 VAL 309 HB -0.11 -0.04 0.13 -0.04 2.12 2.07 1z4vA1 VAL 309 HG13 -0.11 0.02 -0.07 -0.04 0.97 0.77 1z4vA1 VAL 309 HG23 -1.15 0.01 -0.12 -0.04 0.95 -0.34 1z4vA1 ILE 310 H -0.06 0.81 0.36 -0.55 8.25 8.82 1z4vA1 ILE 310 HA -0.02 0.11 0.60 -0.75 4.18 4.11 1z4vA1 ILE 310 HB -0.05 0.01 0.07 -0.04 1.89 1.88 1z4vA1 ILE 310 HG12 -0.03 0.06 -0.06 -0.04 1.49 1.42 1z4vA1 ILE 310 HG13 -0.01 -0.03 -0.13 -0.04 1.21 0.99 1z4vA1 ILE 310 HG23 -0.12 0.04 -0.10 -0.04 0.93 0.71 1z4vA1 ILE 310 HD13 -0.01 0.00 -0.25 -0.04 0.88 0.58 1z4vA1 LYS 311 H -0.36 0.23 0.24 -0.55 8.42 7.97 1z4vA1 LYS 311 HA -2.60 -0.02 0.47 -0.75 4.32 1.42 1z4vA1 LYS 311 HB2 -1.24 0.14 0.20 -0.04 1.87 0.93 1z4vA1 LYS 311 HB3 -0.60 0.01 0.17 -0.04 1.79 1.33 1z4vA1 LYS 311 HG2 -0.83 -0.00 -0.19 -0.04 1.46 0.41 1z4vA1 LYS 311 HG3 -1.42 -0.02 0.05 -0.04 1.46 0.03 1z4vA1 LYS 311 HD2 -0.31 0.04 0.03 -0.04 1.69 1.41 1z4vA1 LYS 311 HD3 -0.32 -0.00 -0.01 -0.04 1.68 1.31 1z4vA1 LYS 311 HE2 -0.14 -0.02 -0.01 -0.04 2.99 2.77 1z4vA1 LYS 311 HE3 -0.22 -0.02 -0.03 -0.04 2.99 2.67 1z4vA1 GLY 312 H -1.45 0.11 0.19 -0.55 8.43 6.73 1z4vA1 GLY 312 HA2 -0.26 -0.02 0.36 -0.51 4.01 3.57 1z4vA1 GLY 312 HA3 -0.28 0.15 0.61 -0.51 4.01 3.98 1z4vA1 THR 313 H -0.12 0.35 -0.17 -0.55 8.28 7.79 1z4vA1 THR 313 HA -0.01 0.16 0.60 -0.75 4.39 4.38 1z4vA1 THR 313 HB 0.02 -0.13 0.20 -0.04 4.32 4.37 1z4vA1 THR 313 HG23 -0.04 0.06 0.10 -0.04 1.22 1.30 1z4vA1 SER 314 H 0.03 0.21 0.19 -0.55 8.46 8.34 1z4vA1 SER 314 HA 0.05 0.09 0.42 -0.75 4.49 4.30 1z4vA1 SER 314 HB2 0.04 -0.00 0.14 -0.04 3.95 4.09 1z4vA1 SER 314 HB3 0.03 0.04 0.04 -0.04 3.93 4.00 1z4vA1 LEU 315 H 0.05 0.12 -0.10 -0.55 8.37 7.89 1z4vA1 LEU 315 HA 0.02 0.10 0.34 -0.75 4.35 4.05 1z4vA1 LEU 315 HB2 0.02 0.05 0.07 -0.04 1.64 1.73 1z4vA1 LEU 315 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.56 1z4vA1 LEU 315 HG -0.14 0.01 -0.25 -0.04 1.64 1.21 1z4vA1 LEU 315 HD13 -0.01 0.01 -0.03 -0.04 0.93 0.85 1z4vA1 LEU 315 HD23 -0.24 0.02 -0.09 -0.04 0.89 0.54 1z4vA1 TRP 316 H 0.21 0.06 -0.30 -0.55 7.97 7.39 1z4vA1 TRP 316 HA -0.03 0.08 0.33 -0.75 4.62 4.25 1z4vA1 TRP 316 HB2 -0.03 0.14 -0.00 -0.04 3.23 3.30 1z4vA1 TRP 316 HB3 -0.02 0.06 0.15 -0.04 3.23 3.38 1z4vA1 TRP 316 HD1 0.01 0.09 -0.42 -0.04 7.22 6.86 1z4vA1 TRP 316 HE1 -0.01 0.02 -0.03 -0.04 10.20 10.14 1z4vA1 TRP 316 HE3 0.05 0.09 -0.28 -0.04 7.59 7.41 1z4vA1 TRP 316 HZ2 -0.20 -0.01 -0.01 -0.04 7.44 7.19 1z4vA1 TRP 316 HZ3 0.19 0.10 -0.02 -0.04 7.13 7.36 1z4vA1 TRP 316 HH2 -0.05 0.04 -0.05 -0.04 7.19 7.09 1z4vA1 ASN 317 H 0.27 0.59 -0.17 -0.55 8.53 8.68 1z4vA1 ASN 317 HA 0.27 -0.01 0.41 -0.75 4.76 4.68 1z4vA1 ASN 317 HB2 0.10 0.07 0.13 -0.04 2.88 3.14 1z4vA1 ASN 317 HB3 0.10 -0.04 0.02 -0.04 2.79 2.83 1z4vA1 ASN 317 HD21 0.04 0.06 -0.11 -0.04 7.03 6.97 1z4vA1 ASN 317 HD22 0.06 -0.06 -0.11 -0.04 7.74 7.59 1z4vA1 ASN 318 H 0.06 0.72 -0.03 -0.55 8.53 8.72 1z4vA1 ASN 318 HA 0.01 0.02 0.44 -0.75 4.76 4.47 1z4vA1 ASN 318 HB2 -0.00 0.07 0.08 -0.04 2.88 2.99 1z4vA1 ASN 318 HB3 -0.01 -0.06 0.09 -0.04 2.79 2.77 1z4vA1 ASN 318 HD21 0.02 -0.12 -0.07 -0.04 7.03 6.82 1z4vA1 ASN 318 HD22 0.02 -0.04 -0.22 -0.04 7.74 7.46 1z4vA1 GLN 319 H -0.05 0.31 -0.57 -0.55 8.47 7.61 1z4vA1 GLN 319 HA -0.11 0.05 0.78 -0.75 4.36 4.33 1z4vA1 GLN 319 HB2 -0.12 0.18 0.06 -0.04 2.15 2.23 1z4vA1 GLN 319 HB3 -0.25 0.02 0.01 -0.04 2.02 1.76 1z4vA1 GLN 319 HG2 -0.22 0.02 0.01 -0.04 2.40 2.17 1z4vA1 GLN 319 HG3 -0.25 -0.06 0.13 -0.04 2.39 2.17 1z4vA1 GLN 319 HE21 -0.04 0.10 -0.05 -0.04 6.97 6.94 1z4vA1 GLN 319 HE22 -0.09 -0.01 -0.04 -0.04 7.69 7.51 1z4vA1 ALA 320 H -0.07 0.27 -0.16 -0.55 8.40 7.90 1z4vA1 ALA 320 HA -0.12 -0.05 0.44 -0.75 4.34 3.86 1z4vA1 ALA 320 HB3 0.01 0.01 0.14 -0.04 1.41 1.53 1z4vA1 ASN 321 H 0.00 0.11 0.21 -0.55 8.53 8.31 1z4vA1 ASN 321 HA 0.06 -0.03 0.35 -0.75 4.76 4.38 1z4vA1 ASN 321 HB2 0.02 -0.06 -0.44 -0.04 2.88 2.37 1z4vA1 ASN 321 HB3 0.03 0.07 0.14 -0.04 2.79 2.99 1z4vA1 ASN 321 HD21 0.03 -0.05 0.02 -0.04 7.03 6.98 1z4vA1 ASN 321 HD22 0.03 -0.00 0.04 -0.04 7.74 7.77 1z4vA1 LYS 322 H -0.09 0.44 -0.24 -0.55 8.42 7.98 1z4vA1 LYS 322 HA -0.07 0.08 0.73 -0.75 4.32 4.30 1z4vA1 LYS 322 HB2 -0.21 0.19 0.06 -0.04 1.87 1.87 1z4vA1 LYS 322 HB3 -0.20 -0.15 -0.29 -0.04 1.79 1.12 1z4vA1 LYS 322 HG2 -0.10 -0.05 -0.06 -0.04 1.46 1.22 1z4vA1 LYS 322 HG3 -0.08 0.19 -0.21 -0.04 1.46 1.32 1z4vA1 LYS 322 HD2 -0.11 0.03 0.10 -0.04 1.69 1.66 1z4vA1 LYS 322 HD3 -0.12 -0.26 -0.01 -0.04 1.68 1.25 1z4vA1 LYS 322 HE2 -0.07 -0.09 0.05 -0.04 2.99 2.84 1z4vA1 LYS 322 HE3 -0.07 -0.07 0.01 -0.04 2.99 2.83 1z4vA1 TYR 323 H -0.38 0.24 0.17 -0.55 8.29 7.78 1z4vA1 TYR 323 HA -0.10 0.17 0.51 -0.75 4.56 4.38 1z4vA1 TYR 323 HB2 0.25 -0.07 -0.18 -0.04 3.06 3.02 1z4vA1 TYR 323 HB3 0.07 0.10 -0.40 -0.04 2.98 2.72 1z4vA1 TYR 323 HD2 0.05 0.08 -0.38 -0.04 7.15 6.86 1z4vA1 TYR 323 HE2 0.00 -0.02 -0.05 -0.04 6.85 6.74 1z4vA1 PHE 324 H 0.62 0.22 0.10 -0.55 8.34 8.73 1z4vA1 PHE 324 HA -0.01 0.18 0.83 -0.75 4.62 4.86 1z4vA1 PHE 324 HB2 0.06 -0.01 -0.65 -0.04 3.15 2.50 1z4vA1 PHE 324 HB3 0.19 0.02 -0.37 -0.04 3.06 2.85 1z4vA1 PHE 324 HD2 0.02 0.09 -0.23 -0.04 7.28 7.12 1z4vA1 PHE 324 HE2 0.01 -0.03 -0.09 -0.04 7.38 7.23 1z4vA1 PHE 324 HZ 0.01 -0.10 -0.06 -0.04 7.32 7.12 1z4vA1 ILE 325 H -0.42 0.24 0.01 -0.55 8.25 7.52 1z4vA1 ILE 325 HA 0.04 0.24 0.91 -0.75 4.18 4.61 1z4vA1 ILE 325 HB -0.04 -0.03 0.05 -0.04 1.89 1.83 1z4vA1 ILE 325 HG12 0.16 0.08 -0.12 -0.04 1.49 1.57 1z4vA1 ILE 325 HG13 0.34 -0.05 -0.44 -0.04 1.21 1.02 1z4vA1 ILE 325 HG23 -0.06 0.02 -0.15 -0.04 0.93 0.70 1z4vA1 ILE 325 HD13 -0.06 -0.01 -0.21 -0.04 0.88 0.56 1z4vA1 PRO 326 HA -0.51 0.02 0.42 -0.51 4.44 3.85 1z4vA1 PRO 326 HB2 -1.21 -0.01 0.05 -0.04 2.28 1.07 1z4vA1 PRO 326 HB3 -0.47 0.07 0.06 -0.04 2.02 1.64 1z4vA1 PRO 326 HG2 -1.27 0.10 0.01 -0.04 2.03 0.82 1z4vA1 PRO 326 HG3 -0.36 0.06 -0.04 -0.04 2.03 1.65 1z4vA1 PRO 326 HD2 -0.50 0.10 0.15 -0.04 3.68 3.38 1z4vA1 PRO 326 HD3 -0.45 0.25 -0.03 -0.04 3.65 3.38 1z4vA1 GLN 327 H -0.16 0.16 0.19 -0.55 8.47 8.12 1z4vA1 GLN 327 HA -0.11 0.08 0.40 -0.75 4.36 3.97 1z4vA1 GLN 327 HB2 -0.01 0.04 0.19 -0.04 2.15 2.32 1z4vA1 GLN 327 HB3 -0.02 0.01 0.06 -0.04 2.02 2.03 1z4vA1 GLN 327 HG2 -0.01 -0.01 -0.03 -0.04 2.40 2.30 1z4vA1 GLN 327 HG3 -0.01 -0.02 0.10 -0.04 2.39 2.42 1z4vA1 GLN 327 HE21 0.07 0.04 0.04 -0.04 6.97 7.07 1z4vA1 GLN 327 HE22 0.05 -0.01 0.07 -0.04 7.69 7.75 1z4vA1 MET 328 H -0.16 0.11 -0.37 -0.55 8.47 7.50 1z4vA1 MET 328 HA -0.03 0.15 0.80 -0.75 4.52 4.68 1z4vA1 MET 328 HB2 0.07 0.15 -0.09 -0.04 2.15 2.24 1z4vA1 MET 328 HB3 0.09 0.03 0.03 -0.04 2.03 2.14 1z4vA1 MET 328 HG2 0.03 -0.01 -0.10 -0.04 2.63 2.51 1z4vA1 MET 328 HG3 0.01 -0.10 -0.27 -0.04 2.56 2.16 1z4vA1 MET 328 HE3 0.08 0.02 -0.16 -0.04 2.10 2.00 1z4vA1 VAL 329 H -0.29 0.55 -0.23 -0.55 8.24 7.72 1z4vA1 VAL 329 HA -0.19 0.16 0.49 -0.75 4.13 3.84 1z4vA1 VAL 329 HB -0.22 0.05 0.06 -0.04 2.12 1.97 1z4vA1 VAL 329 HG13 -0.01 0.04 -0.09 -0.04 0.97 0.87 1z4vA1 VAL 329 HG23 -0.99 -0.01 0.01 -0.04 0.95 -0.08 1z4vA1 ALA 330 H -0.09 0.19 -0.09 -0.55 8.40 7.86 1z4vA1 ALA 330 HA -0.04 0.06 0.35 -0.75 4.34 3.95 1z4vA1 ALA 330 HB3 -0.04 0.00 0.07 -0.04 1.41 1.40 1z4vA1 ALA 331 H -0.01 0.11 -0.23 -0.55 8.40 7.72 1z4vA1 ALA 331 HA 0.01 0.04 0.35 -0.75 4.34 3.98 1z4vA1 ALA 331 HB3 0.02 0.01 0.04 -0.04 1.41 1.43 1z4vA1 LEU 332 H 0.04 0.38 -0.61 -0.55 8.37 7.63 1z4vA1 LEU 332 HA 0.06 0.14 0.96 -0.75 4.35 4.75 1z4vA1 LEU 332 HB2 0.20 0.10 0.11 -0.04 1.64 2.00 1z4vA1 LEU 332 HB3 0.17 -0.05 0.06 -0.04 1.64 1.78 1z4vA1 LEU 332 HG 0.11 -0.07 -0.20 -0.04 1.64 1.43 1z4vA1 LEU 332 HD13 0.27 0.01 -0.00 -0.04 0.93 1.17 1z4vA1 LEU 332 HD23 0.07 0.00 -0.02 -0.04 0.89 0.90 1z4vA1 CYS 333 H 0.03 0.46 0.13 -0.55 8.50 8.57 1z4vA1 CYS 333 HA 0.05 0.01 0.68 -0.75 4.58 4.57 1z4vA1 CYS 333 HB2 0.03 0.22 0.05 -0.04 2.97 3.23 1z4vA1 CYS 333 HB3 -0.03 0.01 0.06 -0.04 2.97 2.97 1z4vA1 SER 334 H 0.01 0.08 0.15 -0.55 8.46 8.15 1z4vA1 SER 334 HA -0.00 0.19 0.55 -0.75 4.49 4.47 1z4vA1 SER 334 HB2 -0.00 -0.04 0.09 -0.04 3.95 3.95 1z4vA1 SER 334 HB3 0.01 0.06 0.07 -0.04 3.93 4.02 1z4vA1 GLN 335 H -0.04 0.01 -0.13 -0.55 8.47 7.76 1z4vA1 GLN 335 HA -0.04 0.06 0.52 -0.75 4.36 4.14 1z4vA1 GLN 335 HB2 -0.10 0.04 -0.04 -0.04 2.15 2.01 1z4vA1 GLN 335 HB3 -0.08 -0.09 0.06 -0.04 2.02 1.87 1z4vA1 GLN 335 HG2 -0.05 0.00 -0.01 -0.04 2.40 2.30 1z4vA1 GLN 335 HG3 -0.06 -0.05 0.05 -0.04 2.39 2.28 1z4vA1 GLN 335 HE21 -0.08 0.09 -0.01 -0.04 6.97 6.92 1z4vA1 GLN 335 HE22 -0.05 -0.04 -0.01 -0.04 7.69 7.54 1z4vA1 ASN 336 H -0.05 0.04 0.16 -0.55 8.53 8.13 1z4vA1 ASN 336 HA -0.04 0.29 0.65 -0.75 4.76 4.91 1z4vA1 ASN 336 HB2 -0.03 -0.03 0.16 -0.04 2.88 2.94 1z4vA1 ASN 336 HB3 -0.03 0.13 0.11 -0.04 2.79 2.96 1z4vA1 ASN 336 HD21 -0.03 0.03 0.03 -0.04 7.03 7.01 1z4vA1 ASN 336 HD22 -0.03 0.10 0.06 -0.04 7.74 7.83 1z4vA1 GLN 337 H -0.04 0.21 0.16 -0.55 8.47 8.25 1z4vA1 GLN 337 HA -0.07 0.13 0.35 -0.75 4.36 4.02 1z4vA1 GLN 337 HB2 -0.03 0.05 0.17 -0.04 2.15 2.30 1z4vA1 GLN 337 HB3 -0.03 -0.02 0.08 -0.04 2.02 2.01 1z4vA1 GLN 337 HG2 -0.02 0.04 0.02 -0.04 2.40 2.40 1z4vA1 GLN 337 HG3 -0.03 0.00 -0.04 -0.04 2.39 2.28 1z4vA1 GLN 337 HE21 -0.04 0.05 -0.01 -0.04 6.97 6.93 1z4vA1 GLN 337 HE22 -0.02 -0.02 0.01 -0.04 7.69 7.62 1z4vA1 ALA 338 H -0.05 0.09 -0.13 -0.55 8.40 7.76 1z4vA1 ALA 338 HA -0.08 0.13 0.43 -0.75 4.34 4.07 1z4vA1 ALA 338 HB3 -0.04 0.02 0.05 -0.04 1.41 1.39 1z4vA1 THR 339 H -0.07 0.12 -0.28 -0.55 8.28 7.50 1z4vA1 THR 339 HA -0.09 0.09 0.50 -0.75 4.39 4.15 1z4vA1 THR 339 HB -0.08 0.05 0.11 -0.04 4.32 4.36 1z4vA1 THR 339 HG23 -0.08 0.02 -0.07 -0.04 1.22 1.04 1z4vA1 GLN 340 H -0.13 0.50 -0.13 -0.55 8.47 8.18 1z4vA1 GLN 340 HA -0.26 0.06 0.41 -0.75 4.36 3.82 1z4vA1 GLN 340 HB2 -0.15 0.06 0.08 -0.04 2.15 2.10 1z4vA1 GLN 340 HB3 -0.23 0.01 -0.02 -0.04 2.02 1.73 1z4vA1 GLN 340 HG2 -0.18 -0.05 -0.06 -0.04 2.40 2.07 1z4vA1 GLN 340 HG3 -0.12 0.19 -0.30 -0.04 2.39 2.11 1z4vA1 GLN 340 HE21 -0.06 0.01 -0.07 -0.04 6.97 6.81 1z4vA1 GLN 340 HE22 -0.07 0.39 -0.24 -0.04 7.69 7.72 1z4vA1 VAL 341 H -0.19 0.52 -0.14 -0.55 8.24 7.89 1z4vA1 VAL 341 HA -0.55 0.04 0.30 -0.75 4.13 3.16 1z4vA1 VAL 341 HB -0.21 0.06 0.12 -0.04 2.12 2.05 1z4vA1 VAL 341 HG13 -0.56 0.00 -0.16 -0.04 0.97 0.21 1z4vA1 VAL 341 HG23 -0.17 0.05 0.03 -0.04 0.95 0.82 1z4vA1 GLN 342 H -0.17 0.34 -0.30 -0.55 8.47 7.80 1z4vA1 GLN 342 HA -0.11 0.04 0.41 -0.75 4.36 3.95 1z4vA1 GLN 342 HB2 -0.08 0.01 0.12 -0.04 2.15 2.16 1z4vA1 GLN 342 HB3 -0.10 0.08 0.17 -0.04 2.02 2.13 1z4vA1 GLN 342 HG2 -0.05 0.01 -0.28 -0.04 2.40 2.05 1z4vA1 GLN 342 HG3 -0.04 -0.02 0.01 -0.04 2.39 2.30 1z4vA1 GLN 342 HE21 -0.03 -0.04 -0.01 -0.04 6.97 6.84 1z4vA1 GLN 342 HE22 -0.04 0.02 -0.05 -0.04 7.69 7.59 1z4vA1 ASN 343 H -0.16 0.52 -0.15 -0.55 8.53 8.19 1z4vA1 ASN 343 HA -0.06 0.01 0.44 -0.75 4.76 4.40 1z4vA1 ASN 343 HB2 -0.26 0.08 0.01 -0.04 2.88 2.67 1z4vA1 ASN 343 HB3 -0.21 -0.06 -0.47 -0.04 2.79 2.01 1z4vA1 ASN 343 HD21 -0.09 -0.14 -0.01 -0.04 7.03 6.74 1z4vA1 ASN 343 HD22 -0.17 -0.00 -0.08 -0.04 7.74 7.44 1z4vA1 ALA 344 H -0.22 0.68 -0.14 -0.55 8.40 8.17 1z4vA1 ALA 344 HA -0.01 -0.03 0.42 -0.75 4.34 3.96 1z4vA1 ALA 344 HB3 0.04 0.02 0.02 -0.04 1.41 1.45 1z4vA1 LYS 345 H -0.04 0.47 -0.24 -0.55 8.42 8.06 1z4vA1 LYS 345 HA 0.28 0.18 0.36 -0.75 4.32 4.38 1z4vA1 LYS 345 HB2 0.03 0.09 0.09 -0.04 1.87 2.05 1z4vA1 LYS 345 HB3 0.12 -0.10 0.00 -0.04 1.79 1.78 1z4vA1 LYS 345 HG2 0.18 0.05 -0.23 -0.04 1.46 1.42 1z4vA1 LYS 345 HG3 -0.24 0.31 0.05 -0.04 1.46 1.54 1z4vA1 LYS 345 HD2 -0.04 -0.06 -0.02 -0.04 1.69 1.53 1z4vA1 LYS 345 HD3 0.05 -0.09 -0.01 -0.04 1.68 1.59 1z4vA1 LYS 345 HE2 0.18 0.21 -0.02 -0.04 2.99 3.31 1z4vA1 LYS 345 HE3 -0.22 -0.06 -0.11 -0.04 2.99 2.57 1z4vA1 SER 346 H 0.12 0.31 -0.38 -0.55 8.46 7.96 1z4vA1 SER 346 HA 0.34 0.06 0.56 -0.75 4.49 4.70 1z4vA1 SER 346 HB2 0.14 -0.08 0.14 -0.04 3.95 4.11 1z4vA1 SER 346 HB3 0.09 0.02 0.11 -0.04 3.93 4.11 1z4vA1 SER 347 H 0.24 0.44 -0.32 -0.55 8.46 8.27 1z4vA1 SER 347 HA 0.40 -0.02 0.49 -0.75 4.49 4.61 1z4vA1 SER 347 HB2 0.17 -0.11 0.29 -0.04 3.95 4.26 1z4vA1 SER 347 HB3 0.19 -0.01 0.06 -0.04 3.93 4.13 1z4vA1 TYR 348 H 0.31 0.28 -0.45 -0.55 8.29 7.88 1z4vA1 TYR 348 HA 0.01 0.15 0.88 -0.75 4.56 4.85 1z4vA1 TYR 348 HB2 -0.58 0.10 0.09 -0.04 3.06 2.64 1z4vA1 TYR 348 HB3 -0.39 -0.06 0.19 -0.04 2.98 2.67 1z4vA1 TYR 348 HD2 0.00 0.08 0.06 -0.04 7.15 7.24 1z4vA1 TYR 348 HE2 0.14 0.06 -0.11 -0.04 6.85 6.90 1z4vA1 TYR 349 H 0.30 0.42 -0.18 -0.55 8.29 8.27 1z4vA1 TYR 349 HA 0.13 0.30 1.05 -0.75 4.56 5.27 1z4vA1 TYR 349 HB2 0.03 0.01 0.09 -0.04 3.06 3.15 1z4vA1 TYR 349 HB3 0.09 -0.02 -0.12 -0.04 2.98 2.89 1z4vA1 TYR 349 HD2 -0.06 0.04 -0.07 -0.04 7.15 7.02 1z4vA1 TYR 349 HE2 -1.20 0.04 -0.01 -0.04 6.85 5.63 1z4vA1 SER 350 H 0.21 0.65 0.19 -0.55 8.46 8.96 1z4vA1 SER 350 HA -0.58 0.17 1.03 -0.75 4.49 4.37 1z4vA1 SER 350 HB2 0.44 0.16 -0.05 -0.04 3.95 4.46 1z4vA1 SER 350 HB3 0.24 0.13 0.14 -0.04 3.93 4.41 1z4vA1 SER 351 H -0.23 0.24 0.13 -0.55 8.46 8.05 1z4vA1 SER 351 HA 0.02 0.11 0.50 -0.75 4.49 4.38 1z4vA1 SER 351 HB2 0.05 0.03 0.05 -0.04 3.95 4.04 1z4vA1 SER 351 HB3 -0.02 0.06 0.06 -0.04 3.93 3.99 1z4vA1 TRP 352 H 0.17 0.07 -0.08 -0.55 7.97 7.58 1z4vA1 TRP 352 HA 0.12 0.10 0.43 -0.75 4.62 4.51 1z4vA1 TRP 352 HB2 -0.02 0.00 0.07 -0.04 3.23 3.24 1z4vA1 TRP 352 HB3 -0.14 0.01 0.03 -0.04 3.23 3.09 1z4vA1 TRP 352 HD1 -0.82 0.04 -0.19 -0.04 7.22 6.21 1z4vA1 TRP 352 HE1 0.11 -0.03 -0.03 -0.04 10.20 10.21 1z4vA1 TRP 352 HE3 0.06 -0.01 0.01 -0.04 7.59 7.61 1z4vA1 TRP 352 HZ2 0.09 -0.02 0.01 -0.04 7.44 7.48 1z4vA1 TRP 352 HZ3 0.05 -0.00 0.01 -0.04 7.13 7.14 1z4vA1 TRP 352 HH2 0.06 -0.01 0.01 -0.04 7.19 7.20 1z4vA1 PHE 353 H 0.19 0.03 -0.47 -0.55 8.34 7.54 1z4vA1 PHE 353 HA -0.15 0.18 0.77 -0.75 4.62 4.66 1z4vA1 PHE 353 HB2 -0.08 -0.03 0.07 -0.04 3.15 3.07 1z4vA1 PHE 353 HB3 -0.58 0.05 0.08 -0.04 3.06 2.57 1z4vA1 PHE 353 HD2 -0.23 0.10 -0.10 -0.04 7.28 7.00 1z4vA1 PHE 353 HE2 0.16 -0.02 -0.09 -0.04 7.38 7.39 1z4vA1 PHE 353 HZ 0.19 -0.02 -0.09 -0.04 7.32 7.37 1z4vA1 GLY 354 H -0.67 0.27 -0.34 -0.55 8.43 7.14 1z4vA1 GLY 354 HA2 -1.84 -0.01 0.18 -0.51 4.01 1.83 1z4vA1 GLY 354 HA3 -0.85 0.14 -0.02 -0.51 4.01 2.77 1z4vA1 ASN 355 H -0.07 0.13 -0.30 -0.55 8.53 7.75 1z4vA1 ASN 355 HA 0.08 -0.04 0.12 -0.75 4.76 4.16 1z4vA1 ASN 355 HB2 -0.04 0.21 -0.13 -0.04 2.88 2.88 1z4vA1 ASN 355 HB3 0.05 -0.07 0.20 -0.04 2.79 2.93 1z4vA1 ASN 355 HD21 0.05 -0.05 -0.04 -0.04 7.03 6.94 1z4vA1 ASN 355 HD22 0.01 0.05 -0.15 -0.04 7.74 7.61 1z4vA1 ARG 356 H 0.15 0.34 -0.06 -0.55 8.46 8.33 1z4vA1 ARG 356 HA 0.31 0.23 0.89 -0.75 4.34 5.02 1z4vA1 ARG 356 HB2 0.31 -0.08 -0.06 -0.04 1.90 2.03 1z4vA1 ARG 356 HB3 0.18 -0.11 -0.07 -0.04 1.80 1.76 1z4vA1 ARG 356 HG2 0.09 0.10 -0.19 -0.04 1.67 1.63 1z4vA1 ARG 356 HG3 0.17 -0.07 -0.10 -0.04 1.67 1.62 1z4vA1 ARG 356 HD2 0.05 -0.12 -0.32 -0.04 3.22 2.79 1z4vA1 ARG 356 HD3 0.04 0.05 -0.35 -0.04 3.22 2.91 1z4vA1 MET 357 H 0.35 0.51 0.31 -0.55 8.47 9.09 1z4vA1 MET 357 HA -0.07 0.35 0.93 -0.75 4.52 4.97 1z4vA1 MET 357 HB2 -0.33 -0.03 0.09 -0.04 2.15 1.84 1z4vA1 MET 357 HB3 0.03 -0.11 0.22 -0.04 2.03 2.12 1z4vA1 MET 357 HG2 -0.16 -0.04 -0.30 -0.04 2.63 2.09 1z4vA1 MET 357 HG3 -0.50 0.16 0.03 -0.04 2.56 2.20 1z4vA1 MET 357 HE3 -0.13 -0.02 -0.16 -0.04 2.10 1.74 1z4vA1 ILE 358 H 0.11 0.41 0.21 -0.55 8.25 8.42 1z4vA1 ILE 358 HA 0.25 0.23 0.71 -0.75 4.18 4.60 1z4vA1 ILE 358 HB 0.17 -0.04 0.20 -0.04 1.89 2.19 1z4vA1 ILE 358 HG12 0.26 0.03 -0.01 -0.04 1.49 1.73 1z4vA1 ILE 358 HG13 0.32 -0.01 -0.04 -0.04 1.21 1.44 1z4vA1 ILE 358 HG23 0.34 -0.02 -0.11 -0.04 0.93 1.10 1z4vA1 ILE 358 HD13 0.34 -0.04 -0.18 -0.04 0.88 0.97 1z4vA1 GLN 359 H 0.15 0.69 0.42 -0.55 8.47 9.19 1z4vA1 GLN 359 HA 0.15 0.14 0.98 -0.75 4.36 4.87 1z4vA1 GLN 359 HB2 -0.19 0.02 -0.11 -0.04 2.15 1.82 1z4vA1 GLN 359 HB3 -0.31 -0.04 -0.05 -0.04 2.02 1.58 1z4vA1 GLN 359 HG2 -0.12 -0.06 -0.13 -0.04 2.40 2.05 1z4vA1 GLN 359 HG3 0.30 0.13 -0.26 -0.04 2.39 2.52 1z4vA1 GLN 359 HE21 0.09 0.06 0.01 -0.04 6.97 7.09 1z4vA1 GLN 359 HE22 0.19 0.28 0.24 -0.04 7.69 8.36 1z4vA1 SER 360 H 0.24 0.22 0.21 -0.55 8.46 8.58 1z4vA1 SER 360 HA 0.39 0.27 1.01 -0.75 4.49 5.41 1z4vA1 SER 360 HB2 0.20 0.05 0.05 -0.04 3.95 4.21 1z4vA1 SER 360 HB3 0.30 -0.01 -0.03 -0.04 3.93 4.16 1z4vA1 GLY 361 H 0.29 0.65 0.31 -0.55 8.43 9.13 1z4vA1 GLY 361 HA2 -0.14 -0.00 0.47 -0.51 4.01 3.83 1z4vA1 GLY 361 HA3 0.07 0.03 0.24 -0.51 4.01 3.85 1z4vA1 ILE 362 H -0.23 0.74 0.23 -0.55 8.25 8.44 1z4vA1 ILE 362 HA -0.01 0.26 0.98 -0.75 4.18 4.66 1z4vA1 ILE 362 HB -0.34 0.01 -0.01 -0.04 1.89 1.51 1z4vA1 ILE 362 HG12 -0.07 0.05 -0.18 -0.04 1.49 1.25 1z4vA1 ILE 362 HG13 -0.39 -0.04 -0.47 -0.04 1.21 0.27 1z4vA1 ILE 362 HG23 -0.10 -0.02 -0.34 -0.04 0.93 0.43 1z4vA1 ILE 362 HD13 -0.19 -0.02 -0.21 -0.04 0.88 0.43 1z4vA1 LEU 363 H 0.08 0.73 0.25 -0.55 8.37 8.88 1z4vA1 LEU 363 HA -0.07 0.30 0.87 -0.75 4.35 4.69 1z4vA1 LEU 363 HB2 -0.05 0.00 -0.16 -0.04 1.64 1.40 1z4vA1 LEU 363 HB3 0.09 -0.05 0.05 -0.04 1.64 1.69 1z4vA1 LEU 363 HG -0.07 -0.01 -0.45 -0.04 1.64 1.07 1z4vA1 LEU 363 HD13 -0.16 0.03 -0.35 -0.04 0.93 0.40 1z4vA1 LEU 363 HD23 -0.79 -0.01 -0.22 -0.04 0.89 -0.17 1z4vA1 ALA 364 H -0.01 0.71 0.26 -0.55 8.40 8.81 1z4vA1 ALA 364 HA 0.15 0.22 0.94 -0.75 4.34 4.90 1z4vA1 ALA 364 HB3 -0.06 -0.00 0.00 -0.04 1.41 1.30 1z4vA1 CYS 365 H 0.28 0.78 0.27 -0.55 8.50 9.29 1z4vA1 CYS 365 HA 0.18 0.19 1.03 -0.75 4.58 5.22 1z4vA1 CYS 365 HB2 0.18 0.03 0.05 -0.04 2.97 3.19 1z4vA1 CYS 365 HB3 0.05 0.06 -0.11 -0.04 2.97 2.92 1z4vA1 PRO 366 HA -1.06 0.14 0.56 -0.51 4.44 3.57 1z4vA1 PRO 366 HB2 -0.58 0.03 -0.08 -0.04 2.28 1.61 1z4vA1 PRO 366 HB3 -1.62 0.10 0.05 -0.04 2.02 0.50 1z4vA1 PRO 366 HG2 -0.25 -0.09 -0.01 -0.04 2.03 1.64 1z4vA1 PRO 366 HG3 -0.30 0.06 -0.02 -0.04 2.03 1.73 1z4vA1 PRO 366 HD2 -0.08 -0.04 0.01 -0.04 3.68 3.53 1z4vA1 PRO 366 HD3 -0.18 0.34 -0.01 -0.04 3.65 3.76 1z4vA1 LEU 367 H -0.24 0.41 0.23 -0.55 8.37 8.23 1z4vA1 LEU 367 HA -0.03 0.07 0.45 -0.75 4.35 4.08 1z4vA1 LEU 367 HB2 0.09 0.02 0.04 -0.04 1.64 1.75 1z4vA1 LEU 367 HB3 0.01 0.00 0.21 -0.04 1.64 1.82 1z4vA1 LEU 367 HG 0.02 -0.03 -0.15 -0.04 1.64 1.43 1z4vA1 LEU 367 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.76 1z4vA1 LEU 367 HD23 -0.10 -0.01 -0.05 -0.04 0.89 0.69 1z4vA1 ARG 368 H -0.05 0.41 0.26 -0.55 8.46 8.53 1z4vA1 ARG 368 HA -0.03 0.15 0.69 -0.75 4.34 4.40 1z4vA1 ARG 368 HB2 -0.07 0.02 -0.11 -0.04 1.90 1.70 1z4vA1 ARG 368 HB3 -0.04 -0.17 -0.00 -0.04 1.80 1.55 1z4vA1 ARG 368 HG2 -0.08 0.02 -0.11 -0.04 1.67 1.46 1z4vA1 ARG 368 HG3 -0.14 0.02 -0.86 -0.04 1.67 0.64 1z4vA1 ARG 368 HD2 -0.19 0.04 -0.16 -0.04 3.22 2.87 1z4vA1 ARG 368 HD3 -0.11 -0.04 -0.15 -0.04 3.22 2.88 1z4vA1 GLN 369 H 0.00 0.16 0.09 -0.55 8.47 8.18 1z4vA1 GLN 369 HA 0.04 0.25 0.80 -0.75 4.36 4.70 1z4vA1 GLN 369 HB2 0.02 -0.01 0.04 -0.04 2.15 2.15 1z4vA1 GLN 369 HB3 0.04 0.04 0.10 -0.04 2.02 2.16 1z4vA1 GLN 369 HG2 0.20 0.05 -0.08 -0.04 2.40 2.52 1z4vA1 GLN 369 HG3 0.11 -0.04 -0.19 -0.04 2.39 2.23 1z4vA1 GLN 369 HE21 -0.15 -0.00 -0.06 -0.04 6.97 6.72 1z4vA1 GLN 369 HE22 -0.03 0.01 -0.09 -0.04 7.69 7.54 1z4vA1 ASP 370 H -0.01 0.01 -0.20 -0.55 8.40 7.65 1z4vA1 ASP 370 HA -0.01 0.30 0.82 -0.75 4.63 4.99 1z4vA1 ASP 370 HB2 -0.01 0.04 0.13 -0.04 2.71 2.83 1z4vA1 ASP 370 HB3 -0.01 0.01 -0.08 -0.04 2.70 2.58 1z4vA1 LEU 371 H -0.02 0.16 -0.34 -0.55 8.37 7.62 1z4vA1 LEU 371 HA -0.03 -0.08 0.31 -0.75 4.35 3.80 1z4vA1 LEU 371 HB2 -0.02 0.07 -0.06 -0.04 1.64 1.59 1z4vA1 LEU 371 HB3 -0.03 -0.02 -0.13 -0.04 1.64 1.42 1z4vA1 LEU 371 HG -0.03 -0.01 -0.08 -0.04 1.64 1.47 1z4vA1 LEU 371 HD13 -0.02 0.03 -0.07 -0.04 0.93 0.83 1z4vA1 LEU 371 HD23 -0.06 0.05 -0.03 -0.04 0.89 0.80 1z4vA1 THR 372 H -0.02 -0.14 0.14 -0.55 8.28 7.72 1z4vA1 THR 372 HA -0.01 0.34 0.85 -0.75 4.39 4.81 1z4vA1 THR 372 HB -0.01 0.03 0.06 -0.04 4.32 4.36 1z4vA1 THR 372 HG23 -0.01 0.07 -0.12 -0.04 1.22 1.13 1z4vA1 ASN 373 H -0.00 0.12 0.15 -0.55 8.53 8.25 1z4vA1 ASN 373 HA -0.01 0.20 0.68 -0.75 4.76 4.88 1z4vA1 ASN 373 HB2 0.00 0.10 0.27 -0.04 2.88 3.21 1z4vA1 ASN 373 HB3 -0.00 0.04 -0.03 -0.04 2.79 2.76 1z4vA1 ASN 373 HD21 0.01 -0.03 0.01 -0.04 7.03 6.98 1z4vA1 ASN 373 HD22 0.01 0.04 0.04 -0.04 7.74 7.79 1z4vA1 GLU 374 H -0.00 -0.09 0.03 -0.55 8.60 7.99 1z4vA1 GLU 374 HA 0.05 0.23 0.75 -0.75 4.29 4.57 1z4vA1 GLU 374 HB2 -0.03 -0.05 0.06 -0.04 2.09 2.02 1z4vA1 GLU 374 HB3 -0.01 0.07 0.09 -0.04 1.99 2.10 1z4vA1 GLU 374 HG2 -0.02 0.05 -0.00 -0.04 2.34 2.32 1z4vA1 GLU 374 HG3 0.01 0.06 -0.06 -0.04 2.34 2.31 1z4vA1 CYS 375 H 0.01 -0.09 -0.13 -0.55 8.50 7.74 1z4vA1 CYS 375 HA 0.16 0.27 0.68 -0.75 4.58 4.94 1z4vA1 CYS 375 HB2 -0.04 -0.05 -0.11 -0.04 2.97 2.73 1z4vA1 CYS 375 HB3 -0.02 0.06 -0.21 -0.04 2.97 2.75 1z4vA1 LEU 376 H 0.11 0.64 0.35 -0.55 8.37 8.93 1z4vA1 LEU 376 HA -0.01 0.18 0.95 -0.75 4.35 4.72 1z4vA1 LEU 376 HB2 -0.09 -0.09 0.09 -0.04 1.64 1.51 1z4vA1 LEU 376 HB3 -0.08 0.06 -0.06 -0.04 1.64 1.52 1z4vA1 LEU 376 HG 0.18 0.12 -0.13 -0.04 1.64 1.77 1z4vA1 LEU 376 HD13 -0.13 -0.00 -0.00 -0.04 0.93 0.75 1z4vA1 LEU 376 HD23 0.03 0.02 -0.11 -0.04 0.89 0.79 1z4vA1 VAL 377 H -0.06 0.26 0.08 -0.55 8.24 7.97 1z4vA1 VAL 377 HA -0.13 0.11 0.69 -0.75 4.13 4.04 1z4vA1 VAL 377 HB -0.07 0.08 0.06 -0.04 2.12 2.15 1z4vA1 VAL 377 HG13 -0.23 -0.01 -0.29 -0.04 0.97 0.39 1z4vA1 VAL 377 HG23 -0.27 -0.01 -0.20 -0.04 0.95 0.42 1z4vA1 LEU 378 H -0.13 0.81 0.24 -0.55 8.37 8.75 1z4vA1 LEU 378 HA -0.10 0.23 0.85 -0.75 4.35 4.58 1z4vA1 LEU 378 HB2 -0.26 -0.03 0.10 -0.04 1.64 1.41 1z4vA1 LEU 378 HB3 -0.27 -0.06 -0.12 -0.04 1.64 1.16 1z4vA1 LEU 378 HG -0.18 0.01 -0.50 -0.04 1.64 0.93 1z4vA1 LEU 378 HD13 -0.31 -0.03 -0.25 -0.04 0.93 0.30 1z4vA1 LEU 378 HD23 -0.19 0.04 -0.37 -0.04 0.89 0.33 1z4vA1 PRO 379 HA 0.04 0.07 0.67 -0.51 4.44 4.71 1z4vA1 PRO 379 HB2 0.09 0.14 -0.03 -0.04 2.28 2.43 1z4vA1 PRO 379 HB3 0.36 -0.01 -0.06 -0.04 2.02 2.27 1z4vA1 PRO 379 HG2 0.01 0.00 0.00 -0.04 2.03 2.00 1z4vA1 PRO 379 HG3 0.11 -0.00 -0.02 -0.04 2.03 2.08 1z4vA1 PRO 379 HD2 -0.01 0.11 0.19 -0.04 3.68 3.93 1z4vA1 PRO 379 HD3 0.13 0.18 -0.14 -0.04 3.65 3.78 1z4vA1 PHE 380 H 0.12 0.51 0.26 -0.55 8.34 8.68 1z4vA1 PHE 380 HA -0.13 0.06 0.51 -0.75 4.62 4.31 1z4vA1 PHE 380 HB2 -0.10 0.07 -0.07 -0.04 3.15 3.01 1z4vA1 PHE 380 HB3 -0.19 0.02 -0.15 -0.04 3.06 2.70 1z4vA1 PHE 380 HD2 -0.24 -0.02 -0.34 -0.04 7.28 6.64 1z4vA1 PHE 380 HE2 -0.67 0.02 -0.28 -0.04 7.38 6.41 1z4vA1 PHE 380 HZ -0.59 -0.01 -0.23 -0.04 7.32 6.44 1z4vA1 SER 381 H 0.03 0.10 0.14 -0.55 8.46 8.19 1z4vA1 SER 381 HA -0.05 0.16 0.52 -0.75 4.49 4.38 1z4vA1 SER 381 HB2 -0.05 0.11 0.14 -0.04 3.95 4.10 1z4vA1 SER 381 HB3 -0.06 -0.05 0.18 -0.04 3.93 3.96 1z4vA1 ASN 382 H -0.12 0.25 0.15 -0.55 8.53 8.26 1z4vA1 ASN 382 HA -0.04 0.18 0.39 -0.75 4.76 4.54 1z4vA1 ASN 382 HB2 -0.36 0.03 0.06 -0.04 2.88 2.58 1z4vA1 ASN 382 HB3 -0.91 0.06 0.00 -0.04 2.79 1.90 1z4vA1 ASN 382 HD21 -0.13 -0.01 -0.03 -0.04 7.03 6.82 1z4vA1 ASN 382 HD22 -0.46 0.05 0.01 -0.04 7.74 7.30 1z4vA1 ASP 383 H -0.11 -0.02 -0.73 -0.55 8.40 7.00 1z4vA1 ASP 383 HA -0.14 0.32 0.58 -0.75 4.63 4.63 1z4vA1 ASP 383 HB2 -0.10 -0.06 0.01 -0.04 2.71 2.52 1z4vA1 ASP 383 HB3 -0.10 0.00 0.08 -0.04 2.70 2.64 1z4vA1 GLN 384 H -0.15 0.43 -0.16 -0.55 8.47 8.05 1z4vA1 GLN 384 HA -0.57 0.20 0.94 -0.75 4.36 4.17 1z4vA1 GLN 384 HB2 -0.26 -0.03 0.03 -0.04 2.15 1.84 1z4vA1 GLN 384 HB3 -0.28 0.18 0.21 -0.04 2.02 2.09 1z4vA1 GLN 384 HG2 -0.12 0.09 -0.21 -0.04 2.40 2.11 1z4vA1 GLN 384 HG3 -0.12 -0.12 -0.12 -0.04 2.39 2.00 1z4vA1 GLN 384 HE21 -0.07 -0.05 0.05 -0.04 6.97 6.86 1z4vA1 GLN 384 HE22 -0.07 0.04 0.01 -0.04 7.69 7.62 1z4vA1 VAL 385 H -0.15 0.20 -0.08 -0.55 8.24 7.66 1z4vA1 VAL 385 HA -0.28 0.10 0.71 -0.75 4.13 3.91 1z4vA1 VAL 385 HB -0.20 0.01 -0.18 -0.04 2.12 1.72 1z4vA1 VAL 385 HG13 -0.08 0.06 -0.21 -0.04 0.97 0.69 1z4vA1 VAL 385 HG23 -1.21 -0.02 -0.30 -0.04 0.95 -0.62 1z4vA1 LEU 386 H 0.13 0.09 0.01 -0.55 8.37 8.05 1z4vA1 LEU 386 HA 0.19 0.12 0.55 -0.75 4.35 4.45 1z4vA1 LEU 386 HB2 -0.02 0.11 0.02 -0.04 1.64 1.70 1z4vA1 LEU 386 HB3 -0.16 -0.12 0.18 -0.04 1.64 1.50 1z4vA1 LEU 386 HG 0.22 -0.06 -0.05 -0.04 1.64 1.71 1z4vA1 LEU 386 HD13 -0.17 -0.00 0.00 -0.04 0.93 0.72 1z4vA1 LEU 386 HD23 -0.04 -0.02 -0.04 -0.04 0.89 0.75 1z4vA1 MET 387 H -0.33 0.02 0.13 -0.55 8.47 7.74 1z4vA1 MET 387 HA -0.17 0.08 0.44 -0.75 4.52 4.12 1z4vA1 MET 387 HB2 -0.35 0.08 0.17 -0.04 2.15 2.00 1z4vA1 MET 387 HB3 -0.16 -0.13 0.09 -0.04 2.03 1.79 1z4vA1 MET 387 HG2 0.05 0.18 -0.16 -0.04 2.63 2.66 1z4vA1 MET 387 HG3 0.02 -0.04 0.20 -0.04 2.56 2.70 1z4vA1 MET 387 HE3 -0.05 0.00 -0.09 -0.04 2.10 1.91 1z4vA1 GLY 388 H 0.15 0.59 0.10 -0.55 8.43 8.72 1z4vA1 GLY 388 HA2 0.20 -0.03 0.15 -0.51 4.01 3.81 1z4vA1 GLY 388 HA3 0.28 -0.06 -0.32 -0.51 4.01 3.40 1z4vA1 ALA 389 H 0.14 0.26 0.16 -0.55 8.40 8.41 1z4vA1 ALA 389 HA -0.15 0.02 0.36 -0.75 4.34 3.82 1z4vA1 ALA 389 HB3 -0.11 0.01 -0.07 -0.04 1.41 1.20 1z4vA1 GLU 390 H -0.40 0.05 0.07 -0.55 8.60 7.78 1z4vA1 GLU 390 HA -0.36 0.07 0.44 -0.75 4.29 3.68 1z4vA1 GLU 390 HB2 0.04 -0.14 0.05 -0.04 2.09 2.00 1z4vA1 GLU 390 HB3 0.15 0.36 0.24 -0.04 1.99 2.70 1z4vA1 GLU 390 HG2 -0.00 0.10 -0.00 -0.04 2.34 2.39 1z4vA1 GLU 390 HG3 -0.22 -0.08 0.02 -0.04 2.34 2.02 1z4vA1 GLY 391 H 0.21 0.29 0.38 -0.55 8.43 8.77 1z4vA1 GLY 391 HA2 -0.05 0.03 0.59 -0.51 4.01 4.06 1z4vA1 GLY 391 HA3 0.08 0.11 0.47 -0.51 4.01 4.17 1z4vA1 ARG 392 H 0.12 0.53 0.44 -0.55 8.46 8.99 1z4vA1 ARG 392 HA 0.25 0.21 0.71 -0.75 4.34 4.75 1z4vA1 ARG 392 HB2 0.33 -0.01 -0.02 -0.04 1.90 2.16 1z4vA1 ARG 392 HB3 0.26 -0.08 0.09 -0.04 1.80 2.03 1z4vA1 ARG 392 HG2 -0.67 0.08 -0.16 -0.04 1.67 0.88 1z4vA1 ARG 392 HG3 -0.02 0.09 0.25 -0.04 1.67 1.95 1z4vA1 ARG 392 HD2 0.18 -0.09 0.17 -0.04 3.22 3.44 1z4vA1 ARG 392 HD3 -0.04 -0.05 0.06 -0.04 3.22 3.15 1z4vA1 LEU 393 H 0.09 0.75 0.30 -0.55 8.37 8.96 1z4vA1 LEU 393 HA 0.34 0.29 1.19 -0.75 4.35 5.41 1z4vA1 LEU 393 HB2 0.09 0.08 0.13 -0.04 1.64 1.89 1z4vA1 LEU 393 HB3 0.11 -0.02 0.03 -0.04 1.64 1.71 1z4vA1 LEU 393 HG 0.29 -0.06 -0.23 -0.04 1.64 1.60 1z4vA1 LEU 393 HD13 0.06 0.02 -0.36 -0.04 0.93 0.61 1z4vA1 LEU 393 HD23 0.26 0.01 -0.05 -0.04 0.89 1.07 1z4vA1 TYR 394 H 0.36 0.60 0.41 -0.55 8.29 9.11 1z4vA1 TYR 394 HA -0.03 0.23 0.99 -0.75 4.56 4.99 1z4vA1 TYR 394 HB2 -0.03 -0.09 -0.05 -0.04 3.06 2.85 1z4vA1 TYR 394 HB3 -0.67 -0.01 0.06 -0.04 2.98 2.32 1z4vA1 TYR 394 HD2 -0.03 0.03 -0.15 -0.04 7.15 6.96 1z4vA1 TYR 394 HE2 0.29 0.01 -0.04 -0.04 6.85 7.07 1z4vA1 MET 395 H -0.19 0.25 0.21 -0.55 8.47 8.18 1z4vA1 MET 395 HA 0.01 0.33 0.95 -0.75 4.52 5.06 1z4vA1 MET 395 HB2 0.02 -0.07 -0.03 -0.04 2.15 2.03 1z4vA1 MET 395 HB3 -0.03 -0.02 0.17 -0.04 2.03 2.10 1z4vA1 MET 395 HG2 0.08 -0.04 0.02 -0.04 2.63 2.65 1z4vA1 MET 395 HG3 0.07 0.19 -0.11 -0.04 2.56 2.66 1z4vA1 MET 395 HE3 0.17 -0.06 -0.13 -0.04 2.10 2.03 1z4vA1 TYR 396 H 0.05 0.71 0.06 -0.55 8.29 8.56 1z4vA1 TYR 396 HA -0.42 0.15 0.50 -0.75 4.56 4.03 1z4vA1 TYR 396 HB2 -0.52 -0.02 0.09 -0.04 3.06 2.57 1z4vA1 TYR 396 HB3 -1.72 -0.08 -0.06 -0.04 2.98 1.08 1z4vA1 TYR 396 HD2 -0.82 0.01 -0.30 -0.04 7.15 6.00 1z4vA1 TYR 396 HE2 -1.25 0.05 -0.04 -0.04 6.85 5.57 1z4vA1 GLY 397 H -0.06 0.74 0.19 -0.55 8.43 8.77 1z4vA1 GLY 397 HA2 0.04 0.09 0.42 -0.51 4.01 4.05 1z4vA1 GLY 397 HA3 0.07 -0.04 0.59 -0.51 4.01 4.12 1z4vA1 ASP 398 H 0.11 0.10 0.25 -0.55 8.40 8.31 1z4vA1 ASP 398 HA 0.14 0.18 0.71 -0.75 4.63 4.90 1z4vA1 ASP 398 HB2 0.11 -0.01 0.10 -0.04 2.71 2.87 1z4vA1 ASP 398 HB3 0.12 0.00 0.18 -0.04 2.70 2.96 1z4vA1 SER 399 H 0.16 0.41 -0.16 -0.55 8.46 8.33 1z4vA1 SER 399 HA 0.14 0.15 0.89 -0.75 4.49 4.92 1z4vA1 SER 399 HB2 0.39 0.07 0.13 -0.04 3.95 4.50 1z4vA1 SER 399 HB3 0.34 0.06 0.01 -0.04 3.93 4.29 1z4vA1 VAL 400 H 0.02 0.23 0.28 -0.55 8.24 8.22 1z4vA1 VAL 400 HA 0.09 0.33 0.93 -0.75 4.13 4.73 1z4vA1 VAL 400 HB -0.13 0.05 0.17 -0.04 2.12 2.17 1z4vA1 VAL 400 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1z4vA1 VAL 400 HG23 -0.53 0.00 -0.03 -0.04 0.95 0.35 1z4vA1 TYR 401 H 0.34 0.55 0.37 -0.55 8.29 9.00 1z4vA1 TYR 401 HA 0.20 0.22 1.15 -0.75 4.56 5.37 1z4vA1 TYR 401 HB2 0.30 -0.07 -0.04 -0.04 3.06 3.22 1z4vA1 TYR 401 HB3 0.16 0.04 -0.02 -0.04 2.98 3.12 1z4vA1 TYR 401 HD2 0.15 -0.01 -0.40 -0.04 7.15 6.85 1z4vA1 TYR 401 HE2 0.19 -0.02 -0.10 -0.04 6.85 6.88 1z4vA1 TYR 402 H 0.36 0.62 0.39 -0.55 8.29 9.12 1z4vA1 TYR 402 HA 0.32 0.36 1.18 -0.75 4.56 5.67 1z4vA1 TYR 402 HB2 0.19 -0.02 -0.16 -0.04 3.06 3.04 1z4vA1 TYR 402 HB3 0.05 -0.06 0.01 -0.04 2.98 2.94 1z4vA1 TYR 402 HD2 -0.22 0.00 -0.13 -0.04 7.15 6.77 1z4vA1 TYR 402 HE2 -0.17 -0.06 -0.09 -0.04 6.85 6.49 1z4vA1 TYR 403 H 0.16 0.69 0.44 -0.55 8.29 9.03 1z4vA1 TYR 403 HA -0.13 0.32 1.15 -0.75 4.56 5.15 1z4vA1 TYR 403 HB2 0.12 -0.00 0.13 -0.04 3.06 3.26 1z4vA1 TYR 403 HB3 0.15 -0.07 0.22 -0.04 2.98 3.25 1z4vA1 TYR 403 HD2 -0.22 -0.02 -0.08 -0.04 7.15 6.79 1z4vA1 TYR 403 HE2 -0.73 -0.01 -0.13 -0.04 6.85 5.94 1z4vA1 GLN 404 H -0.68 0.67 0.26 -0.55 8.47 8.17 1z4vA1 GLN 404 HA -0.76 0.20 1.11 -0.75 4.36 4.16 1z4vA1 GLN 404 HB2 -0.36 -0.08 -0.13 -0.04 2.15 1.55 1z4vA1 GLN 404 HB3 -0.10 -0.05 0.05 -0.04 2.02 1.88 1z4vA1 GLN 404 HG2 -0.19 0.31 -0.29 -0.04 2.40 2.18 1z4vA1 GLN 404 HG3 -0.10 0.01 -0.04 -0.04 2.39 2.23 1z4vA1 GLN 404 HE21 0.04 0.20 -0.27 -0.04 6.97 6.89 1z4vA1 GLN 404 HE22 0.08 -0.10 -0.16 -0.04 7.69 7.47 1z4vA1 ARG 405 H -0.51 0.63 0.13 -0.55 8.46 8.16 1z4vA1 ARG 405 HA -0.41 -0.01 0.35 -0.75 4.34 3.52 1z4vA1 ARG 405 HB2 -0.16 -0.10 -0.05 -0.04 1.90 1.54 1z4vA1 ARG 405 HB3 -0.19 0.04 0.04 -0.04 1.80 1.65 1z4vA1 ARG 405 HG2 -0.10 -0.02 -0.58 -0.04 1.67 0.94 1z4vA1 ARG 405 HG3 -0.09 0.21 -0.29 -0.04 1.67 1.46 1z4vA1 ARG 405 HD2 -0.04 -0.09 -0.36 -0.04 3.22 2.69 1z4vA1 ARG 405 HD3 -0.05 -0.13 -0.13 -0.04 3.22 2.86 1z4vA1 SER 406 H -0.16 0.18 0.08 -0.55 8.46 8.02 1z4vA1 SER 406 HA -0.17 0.06 0.69 -0.75 4.49 4.32 1z4vA1 SER 406 HB2 -0.15 -0.05 0.11 -0.04 3.95 3.82 1z4vA1 SER 406 HB3 -0.19 0.20 0.11 -0.04 3.93 4.01 1z4vA1 ASN 407 H -0.12 0.34 -0.10 -0.55 8.53 8.10 1z4vA1 ASN 407 HA -0.06 0.35 0.61 -0.75 4.76 4.91 1z4vA1 ASN 407 HB2 -0.05 -0.08 -0.19 -0.04 2.88 2.52 1z4vA1 ASN 407 HB3 -0.03 0.11 -0.09 -0.04 2.79 2.75 1z4vA1 ASN 407 HD21 0.12 -0.05 -0.17 -0.04 7.03 6.88 1z4vA1 ASN 407 HD22 0.10 0.09 -0.08 -0.04 7.74 7.82 1z4vA1 SER 408 H -0.16 0.01 -0.26 -0.55 8.46 7.51 1z4vA1 SER 408 HA -0.19 0.28 0.76 -0.75 4.49 4.59 1z4vA1 SER 408 HB2 -0.19 0.07 0.07 -0.04 3.95 3.87 1z4vA1 SER 408 HB3 -0.33 -0.04 0.13 -0.04 3.93 3.66 1z4vA1 TRP 409 H -0.01 0.08 0.16 -0.55 7.97 7.66 1z4vA1 TRP 409 HA -0.03 0.14 0.34 -0.75 4.62 4.32 1z4vA1 TRP 409 HB2 0.04 0.16 -0.09 -0.04 3.23 3.31 1z4vA1 TRP 409 HB3 -0.03 0.14 0.08 -0.04 3.23 3.37 1z4vA1 TRP 409 HD1 -0.08 0.14 0.25 -0.04 7.22 7.49 1z4vA1 TRP 409 HE1 -0.01 0.07 0.14 -0.04 10.20 10.35 1z4vA1 TRP 409 HE3 0.22 0.07 -0.77 -0.04 7.59 7.07 1z4vA1 TRP 409 HZ2 -0.08 0.17 0.14 -0.04 7.44 7.63 1z4vA1 TRP 409 HZ3 -0.02 0.11 -0.18 -0.04 7.13 7.01 1z4vA1 TRP 409 HH2 -0.35 -0.06 0.03 -0.04 7.19 6.77 1z4vA1 TRP 410 H -0.96 -0.02 -0.11 -0.55 7.97 6.33 1z4vA1 TRP 410 HA -0.21 0.18 0.47 -0.75 4.62 4.31 1z4vA1 TRP 410 HB2 -1.84 -0.06 0.03 -0.04 3.23 1.32 1z4vA1 TRP 410 HB3 -0.81 -0.03 0.10 -0.04 3.23 2.46 1z4vA1 TRP 410 HD1 -0.28 0.05 -0.10 -0.04 7.22 6.84 1z4vA1 TRP 410 HE1 -0.14 0.05 -0.12 -0.04 10.20 9.96 1z4vA1 TRP 410 HE3 0.14 0.02 -0.09 -0.04 7.59 7.62 1z4vA1 TRP 410 HZ2 -0.04 0.19 0.08 -0.04 7.44 7.63 1z4vA1 TRP 410 HZ3 0.10 0.03 0.05 -0.04 7.13 7.27 1z4vA1 TRP 410 HH2 0.01 0.03 -0.07 -0.04 7.19 7.12 1z4vA1 PRO 411 HA -0.27 0.17 0.47 -0.51 4.44 4.30 1z4vA1 PRO 411 HB2 -0.23 -0.19 0.18 -0.04 2.28 2.01 1z4vA1 PRO 411 HB3 -0.16 0.17 -0.06 -0.04 2.02 1.93 1z4vA1 PRO 411 HG2 -0.56 -0.05 -0.08 -0.04 2.03 1.29 1z4vA1 PRO 411 HG3 -0.22 0.13 -0.01 -0.04 2.03 1.89 1z4vA1 PRO 411 HD2 -0.72 -0.03 0.14 -0.04 3.68 3.02 1z4vA1 PRO 411 HD3 -0.05 0.38 0.19 -0.04 3.65 4.13 1z4vA1 MET 412 H -1.38 0.02 -0.47 -0.55 8.47 6.10 1z4vA1 MET 412 HA -0.39 0.38 0.76 -0.75 4.52 4.52 1z4vA1 MET 412 HB2 -0.69 -0.05 -0.18 -0.04 2.15 1.18 1z4vA1 MET 412 HB3 -0.26 0.02 -0.27 -0.04 2.03 1.48 1z4vA1 MET 412 HG2 -1.74 -0.02 -0.21 -0.04 2.63 0.61 1z4vA1 MET 412 HG3 -0.59 -0.08 -0.24 -0.04 2.56 1.61 1z4vA1 MET 412 HE3 -0.26 0.00 -0.10 -0.04 2.10 1.70 1z4vA1 THR 413 H -0.16 0.49 0.12 -0.55 8.28 8.18 1z4vA1 THR 413 HA -0.05 0.00 0.33 -0.75 4.39 3.92 1z4vA1 THR 413 HB -0.29 -0.05 0.08 -0.04 4.32 4.02 1z4vA1 THR 413 HG23 -0.20 -0.04 -0.25 -0.04 1.22 0.69 1z4vA1 MET 414 H -0.12 0.21 0.18 -0.55 8.47 8.19 1z4vA1 MET 414 HA -0.23 0.15 0.99 -0.75 4.52 4.68 1z4vA1 MET 414 HB2 -0.24 0.22 0.23 -0.04 2.15 2.32 1z4vA1 MET 414 HB3 -0.30 -0.10 -0.00 -0.04 2.03 1.59 1z4vA1 MET 414 HG2 -0.03 0.37 -0.11 -0.04 2.63 2.81 1z4vA1 MET 414 HG3 -0.01 -0.06 -0.04 -0.04 2.56 2.41 1z4vA1 MET 414 HE3 0.25 0.08 -0.28 -0.04 2.10 2.11 1z4vA1 LEU 415 H -0.34 0.29 0.22 -0.55 8.37 7.99 1z4vA1 LEU 415 HA -0.04 0.33 1.07 -0.75 4.35 4.96 1z4vA1 LEU 415 HB2 -0.14 -0.03 0.06 -0.04 1.64 1.50 1z4vA1 LEU 415 HB3 0.01 -0.03 0.01 -0.04 1.64 1.59 1z4vA1 LEU 415 HG -0.22 -0.00 -0.41 -0.04 1.64 0.96 1z4vA1 LEU 415 HD13 -0.36 -0.02 -0.19 -0.04 0.93 0.33 1z4vA1 LEU 415 HD23 0.00 0.02 -0.03 -0.04 0.89 0.85 1z4vA1 TYR 416 H 0.26 0.58 0.36 -0.55 8.29 8.94 1z4vA1 TYR 416 HA 0.03 0.27 0.97 -0.75 4.56 5.08 1z4vA1 TYR 416 HB2 -0.03 -0.06 -0.14 -0.04 3.06 2.78 1z4vA1 TYR 416 HB3 -0.12 -0.07 -0.26 -0.04 2.98 2.49 1z4vA1 TYR 416 HD2 -0.14 0.05 -0.28 -0.04 7.15 6.74 1z4vA1 TYR 416 HE2 -0.35 0.09 -0.10 -0.04 6.85 6.46 1z4vA1 LYS 417 H -0.05 0.66 0.33 -0.55 8.42 8.80 1z4vA1 LYS 417 HA -1.23 0.13 0.81 -0.75 4.32 3.27 1z4vA1 LYS 417 HB2 -0.32 -0.05 0.10 -0.04 1.87 1.57 1z4vA1 LYS 417 HB3 -0.35 -0.02 0.21 -0.04 1.79 1.59 1z4vA1 LYS 417 HG2 -0.21 0.02 -0.24 -0.04 1.46 0.99 1z4vA1 LYS 417 HG3 -0.38 0.07 0.05 -0.04 1.46 1.17 1z4vA1 LYS 417 HD2 0.25 -0.07 -0.01 -0.04 1.69 1.82 1z4vA1 LYS 417 HD3 -0.15 -0.01 -0.03 -0.04 1.68 1.45 1z4vA1 LYS 417 HE2 -0.00 0.02 -0.05 -0.04 2.99 2.92 1z4vA1 LYS 417 HE3 0.14 -0.00 -0.00 -0.04 2.99 3.08 1z4vA1 VAL 418 H -0.19 0.77 0.37 -0.55 8.24 8.64 1z4vA1 VAL 418 HA -0.04 0.33 1.05 -0.75 4.13 4.71 1z4vA1 VAL 418 HB -0.02 -0.04 -0.08 -0.04 2.12 1.94 1z4vA1 VAL 418 HG13 -0.03 -0.02 -0.30 -0.04 0.97 0.58 1z4vA1 VAL 418 HG23 0.15 0.01 -0.28 -0.04 0.95 0.79 1z4vA1 THR 419 H -0.06 0.71 0.36 -0.55 8.28 8.74 1z4vA1 THR 419 HA -0.04 0.12 0.89 -0.75 4.39 4.60 1z4vA1 THR 419 HB -0.06 -0.04 0.16 -0.04 4.32 4.33 1z4vA1 THR 419 HG23 -0.02 -0.00 -0.15 -0.04 1.22 1.00 1z4vA1 ILE 420 H -0.01 0.19 0.16 -0.55 8.25 8.04 1z4vA1 ILE 420 HA -0.13 0.28 1.08 -0.75 4.18 4.66 1z4vA1 ILE 420 HB 0.11 -0.02 0.06 -0.04 1.89 2.00 1z4vA1 ILE 420 HG12 -0.19 0.03 -0.22 -0.04 1.49 1.07 1z4vA1 ILE 420 HG13 -0.16 -0.02 -0.25 -0.04 1.21 0.73 1z4vA1 ILE 420 HG23 -0.35 0.01 -0.19 -0.04 0.93 0.35 1z4vA1 ILE 420 HD13 -0.34 0.01 -0.11 -0.04 0.88 0.39 1z4vA1 THR 421 H -0.15 0.75 0.35 -0.55 8.28 8.68 1z4vA1 THR 421 HA 0.06 0.15 0.91 -0.75 4.39 4.75 1z4vA1 THR 421 HB -0.10 -0.03 0.12 -0.04 4.32 4.26 1z4vA1 THR 421 HG23 -0.02 -0.00 -0.18 -0.04 1.22 0.98 1z4vA1 PHE 422 H 0.24 0.20 0.14 -0.55 8.34 8.37 1z4vA1 PHE 422 HA -0.14 0.31 0.83 -0.75 4.62 4.85 1z4vA1 PHE 422 HB2 -0.06 -0.01 0.04 -0.04 3.15 3.07 1z4vA1 PHE 422 HB3 -0.08 -0.14 -0.24 -0.04 3.06 2.56 1z4vA1 PHE 422 HD2 -0.13 -0.02 -0.49 -0.04 7.28 6.61 1z4vA1 PHE 422 HE2 -0.26 0.06 -0.17 -0.04 7.38 6.98 1z4vA1 PHE 422 HZ -0.10 0.05 -0.15 -0.04 7.32 7.08 1z4vA1 THR 423 H -0.05 0.88 0.13 -0.55 8.28 8.70 1z4vA1 THR 423 HA 0.03 0.11 0.90 -0.75 4.39 4.67 1z4vA1 THR 423 HB -0.04 0.10 0.13 -0.04 4.32 4.46 1z4vA1 THR 423 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.09 1z4vA1 ASN 424 H 0.04 0.16 0.06 -0.55 8.53 8.24 1z4vA1 ASN 424 HA 0.04 0.02 0.31 -0.75 4.76 4.38 1z4vA1 ASN 424 HB2 0.04 0.34 0.14 -0.04 2.88 3.36 1z4vA1 ASN 424 HB3 0.05 0.00 0.22 -0.04 2.79 3.02 1z4vA1 ASN 424 HD21 0.01 -0.02 -0.05 -0.04 7.03 6.93 1z4vA1 ASN 424 HD22 0.02 0.06 -0.05 -0.04 7.74 7.73 1z4vA1 GLY 425 H 0.10 0.04 -0.17 -0.55 8.43 7.85 1z4vA1 GLY 425 HA2 0.15 -0.01 0.21 -0.51 4.01 3.85 1z4vA1 GLY 425 HA3 0.16 0.10 0.38 -0.51 4.01 4.15 1z4vA1 GLN 426 H 0.10 0.10 -0.76 -0.55 8.47 7.36 1z4vA1 GLN 426 HA -0.22 0.26 0.92 -0.75 4.36 4.57 1z4vA1 GLN 426 HB2 -0.02 0.08 -0.03 -0.04 2.15 2.15 1z4vA1 GLN 426 HB3 -0.13 0.12 -0.08 -0.04 2.02 1.88 1z4vA1 GLN 426 HG2 0.40 0.05 -0.16 -0.04 2.40 2.65 1z4vA1 GLN 426 HG3 0.15 0.07 -0.18 -0.04 2.39 2.39 1z4vA1 GLN 426 HE21 0.21 -0.00 0.02 -0.04 6.97 7.15 1z4vA1 GLN 426 HE22 0.42 -0.03 -0.01 -0.04 7.69 8.03 1z4vA1 PRO 427 HA -1.20 0.07 0.36 -0.51 4.44 3.16 1z4vA1 PRO 427 HB2 -0.63 0.05 0.01 -0.04 2.28 1.66 1z4vA1 PRO 427 HB3 -0.75 0.00 -0.05 -0.04 2.02 1.18 1z4vA1 PRO 427 HG2 -1.22 0.01 -0.04 -0.04 2.03 0.74 1z4vA1 PRO 427 HG3 -1.56 0.02 -0.07 -0.04 2.03 0.38 1z4vA1 PRO 427 HD2 -1.57 0.14 0.13 -0.04 3.68 2.34 1z4vA1 PRO 427 HD3 -1.91 0.20 0.11 -0.04 3.65 2.01 1z4vA1 SER 428 H -0.37 0.83 0.51 -0.55 8.46 8.88 1z4vA1 SER 428 HA -0.19 0.25 1.00 -0.75 4.49 4.79 1z4vA1 SER 428 HB2 -0.10 -0.03 0.05 -0.04 3.95 3.82 1z4vA1 SER 428 HB3 -0.13 0.02 -0.02 -0.04 3.93 3.76 1z4vA1 ALA 429 H -0.24 0.22 0.28 -0.55 8.40 8.11 1z4vA1 ALA 429 HA -0.17 0.16 0.51 -0.75 4.34 4.08 1z4vA1 ALA 429 HB3 -0.11 0.04 -0.07 -0.04 1.41 1.23 1z4vA1 ILE 430 H -0.20 0.32 0.16 -0.55 8.25 7.98 1z4vA1 ILE 430 HA -0.17 0.33 1.08 -0.75 4.18 4.67 1z4vA1 ILE 430 HB -0.29 -0.01 -0.11 -0.04 1.89 1.43 1z4vA1 ILE 430 HG12 -0.41 0.03 -0.13 -0.04 1.49 0.93 1z4vA1 ILE 430 HG13 -0.48 -0.06 -0.24 -0.04 1.21 0.38 1z4vA1 ILE 430 HG23 -0.33 -0.02 -0.28 -0.04 0.93 0.27 1z4vA1 ILE 430 HD13 -1.42 -0.00 -0.31 -0.04 0.88 -0.89 1z4vA1 SER 431 H -0.08 0.46 0.31 -0.55 8.46 8.61 1z4vA1 SER 431 HA -0.04 0.12 0.87 -0.75 4.49 4.69 1z4vA1 SER 431 HB2 -0.07 0.02 -0.11 -0.04 3.95 3.76 1z4vA1 SER 431 HB3 -0.07 -0.05 0.10 -0.04 3.93 3.87 1z4vA1 ALA 432 H -0.06 0.19 0.15 -0.55 8.40 8.13 1z4vA1 ALA 432 HA -0.06 0.36 1.08 -0.75 4.34 4.97 1z4vA1 ALA 432 HB3 -0.32 0.00 -0.15 -0.04 1.41 0.90 1z4vA1 GLN 433 H -0.08 0.56 0.25 -0.55 8.47 8.66 1z4vA1 GLN 433 HA -0.07 0.15 0.97 -0.75 4.36 4.65 1z4vA1 GLN 433 HB2 -0.26 -0.00 -0.02 -0.04 2.15 1.83 1z4vA1 GLN 433 HB3 -0.44 -0.05 0.20 -0.04 2.02 1.70 1z4vA1 GLN 433 HG2 -0.69 0.04 -0.21 -0.04 2.40 1.51 1z4vA1 GLN 433 HG3 -0.18 0.04 0.04 -0.04 2.39 2.25 1z4vA1 GLN 433 HE21 -0.21 -0.04 0.02 -0.04 6.97 6.70 1z4vA1 GLN 433 HE22 -0.13 0.05 0.02 -0.04 7.69 7.60 1z4vA1 ASN 434 H 0.09 0.16 0.14 -0.55 8.53 8.38 1z4vA1 ASN 434 HA -0.08 0.21 0.62 -0.75 4.76 4.75 1z4vA1 ASN 434 HB2 0.09 0.09 0.05 -0.04 2.88 3.07 1z4vA1 ASN 434 HB3 0.25 -0.07 0.08 -0.04 2.79 3.01 1z4vA1 ASN 434 HD21 -0.33 0.00 0.06 -0.04 7.03 6.72 1z4vA1 ASN 434 HD22 -0.87 0.16 0.06 -0.04 7.74 7.05 1z4vA1 VAL 435 H -0.06 0.60 0.31 -0.55 8.24 8.54 1z4vA1 VAL 435 HA 0.03 0.11 0.66 -0.75 4.13 4.17 1z4vA1 VAL 435 HB -0.09 0.00 0.19 -0.04 2.12 2.18 1z4vA1 VAL 435 HG13 -0.13 -0.01 -0.10 -0.04 0.97 0.68 1z4vA1 VAL 435 HG23 0.02 -0.02 -0.07 -0.04 0.95 0.85 1z4vA1 PRO 436 HA 0.03 -0.05 0.47 -0.51 4.44 4.38 1z4vA1 PRO 436 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 1z4vA1 PRO 436 HB3 0.04 -0.09 0.09 -0.04 2.02 2.01 1z4vA1 PRO 436 HG2 0.01 0.12 0.09 -0.04 2.03 2.20 1z4vA1 PRO 436 HG3 0.05 0.02 0.04 -0.04 2.03 2.11 1z4vA1 PRO 436 HD2 0.01 0.04 0.24 -0.04 3.68 3.93 1z4vA1 PRO 436 HD3 0.14 0.29 0.14 -0.04 3.65 4.17 1z4vA1 THR 437 H 0.10 0.20 0.27 -0.55 8.28 8.31 1z4vA1 THR 437 HA 0.10 0.17 0.87 -0.75 4.39 4.77 1z4vA1 THR 437 HB 0.17 -0.05 0.21 -0.04 4.32 4.61 1z4vA1 THR 437 HG23 0.02 0.09 -0.29 -0.04 1.22 1.00 1z4vA1 GLN 438 H 0.11 0.63 0.30 -0.55 8.47 8.96 1z4vA1 GLN 438 HA 0.25 0.12 0.57 -0.75 4.36 4.55 1z4vA1 GLN 438 HB2 0.17 0.02 0.15 -0.04 2.15 2.45 1z4vA1 GLN 438 HB3 0.23 -0.03 -0.12 -0.04 2.02 2.06 1z4vA1 GLN 438 HG2 0.07 0.10 0.06 -0.04 2.40 2.58 1z4vA1 GLN 438 HG3 0.03 0.02 -0.00 -0.04 2.39 2.40 1z4vA1 GLN 438 HE21 0.03 -0.04 0.00 -0.04 6.97 6.92 1z4vA1 GLN 438 HE22 0.02 0.06 0.05 -0.04 7.69 7.78 1z4vA1 GLN 439 H 0.07 0.11 0.05 -0.55 8.47 8.16 1z4vA1 GLN 439 HA -0.11 0.27 1.10 -0.75 4.36 4.86 1z4vA1 GLN 439 HB2 0.09 0.07 -0.21 -0.04 2.15 2.06 1z4vA1 GLN 439 HB3 -0.03 -0.00 -0.30 -0.04 2.02 1.65 1z4vA1 GLN 439 HG2 -0.04 -0.08 -0.79 -0.04 2.40 1.45 1z4vA1 GLN 439 HG3 -0.12 -0.13 -0.57 -0.04 2.39 1.53 1z4vA1 GLN 439 HE21 -0.10 -0.06 0.02 -0.04 6.97 6.80 1z4vA1 GLN 439 HE22 -0.06 0.46 -0.07 -0.04 7.69 7.98 1z4vA1 VAL 440 H -0.28 0.10 0.00 -0.55 8.24 7.51 1z4vA1 VAL 440 HA -0.66 0.03 0.31 -0.75 4.13 3.06 1z4vA1 VAL 440 HB -0.06 0.15 0.22 -0.04 2.12 2.38 1z4vA1 VAL 440 HG13 -0.34 0.02 -0.16 -0.04 0.97 0.44 1z4vA1 VAL 440 HG23 -0.90 -0.04 -0.29 -0.04 0.95 -0.33 1z4vA1 PRO 441 HA -0.24 0.56 0.67 -0.51 4.44 4.92 1z4vA1 PRO 441 HB2 -0.12 0.04 0.10 -0.04 2.28 2.26 1z4vA1 PRO 441 HB3 -0.21 0.05 -0.01 -0.04 2.02 1.81 1z4vA1 PRO 441 HG2 0.02 0.03 -0.11 -0.04 2.03 1.93 1z4vA1 PRO 441 HG3 -0.07 -0.01 -0.02 -0.04 2.03 1.88 1z4vA1 PRO 441 HD2 -0.39 0.02 0.15 -0.04 3.68 3.42 1z4vA1 PRO 441 HD3 -0.24 0.03 0.06 -0.04 3.65 3.46 1z4vA1 ARG 442 H -0.11 0.34 0.27 -0.55 8.46 8.41 1z4vA1 ARG 442 HA 0.06 0.13 0.86 -0.75 4.34 4.64 1z4vA1 ARG 442 HB2 0.03 -0.08 0.07 -0.04 1.90 1.88 1z4vA1 ARG 442 HB3 -0.04 0.04 -0.12 -0.04 1.80 1.64 1z4vA1 ARG 442 HG2 -0.01 0.24 -0.33 -0.04 1.67 1.53 1z4vA1 ARG 442 HG3 -0.01 -0.26 0.08 -0.04 1.67 1.44 1z4vA1 ARG 442 HD2 -0.08 0.29 0.13 -0.04 3.22 3.52 1z4vA1 ARG 442 HD3 -0.12 0.02 0.04 -0.04 3.22 3.12 1z4vA1 PRO 443 HA -0.00 0.14 0.46 -0.51 4.44 4.54 1z4vA1 PRO 443 HB2 0.02 -0.07 -0.59 -0.04 2.28 1.59 1z4vA1 PRO 443 HB3 0.01 0.05 -0.25 -0.04 2.02 1.79 1z4vA1 PRO 443 HG2 0.05 -0.04 -0.09 -0.04 2.03 1.90 1z4vA1 PRO 443 HG3 0.04 -0.01 -0.05 -0.04 2.03 1.97 1z4vA1 PRO 443 HD2 0.06 0.00 0.22 -0.04 3.68 3.91 1z4vA1 PRO 443 HD3 0.04 0.39 0.25 -0.04 3.65 4.29 1z4vA1 GLY 444 H -0.01 0.46 0.50 -0.55 8.43 8.83 1z4vA1 GLY 444 HA2 -0.01 0.03 0.64 -0.51 4.01 4.16 1z4vA1 GLY 444 HA3 -0.02 0.51 0.31 -0.51 4.01 4.29 1z4vA1 THR 445 H -0.02 0.15 0.05 -0.55 8.28 7.92 1z4vA1 THR 445 HA -0.01 0.14 0.79 -0.75 4.39 4.56 1z4vA1 THR 445 HB -0.02 0.05 0.06 -0.04 4.32 4.37 1z4vA1 THR 445 HG23 -0.05 0.00 -0.10 -0.04 1.22 1.03 1z4vA1 GLY 446 H -0.01 0.12 0.13 -0.55 8.43 8.11 1z4vA1 GLY 446 HA2 -0.01 0.03 0.33 -0.51 4.01 3.86 1z4vA1 GLY 446 HA3 -0.01 0.01 0.35 -0.51 4.01 3.84 1z4vA1 ASP 447 H 0.00 0.16 0.15 -0.55 8.40 8.17 1z4vA1 ASP 447 HA 0.01 0.10 0.64 -0.75 4.63 4.63 1z4vA1 ASP 447 HB2 0.02 0.05 0.09 -0.04 2.71 2.83 1z4vA1 ASP 447 HB3 0.02 0.03 0.19 -0.04 2.70 2.91 1z4vA1 CYS 448 H 0.00 0.32 -0.70 -0.55 8.50 7.57 1z4vA1 CYS 448 HA 0.04 0.24 0.80 -0.75 4.58 4.91 1z4vA1 CYS 448 HB2 -0.02 -0.03 0.06 -0.04 2.97 2.94 1z4vA1 CYS 448 HB3 0.00 0.19 0.03 -0.04 2.97 3.15 1z4vA1 SER 449 H 0.00 0.02 -0.31 -0.55 8.46 7.63 1z4vA1 SER 449 HA -0.02 0.14 0.58 -0.75 4.49 4.45 1z4vA1 SER 449 HB2 -0.01 0.04 0.13 -0.04 3.95 4.07 1z4vA1 SER 449 HB3 -0.01 0.07 -0.08 -0.04 3.93 3.88 1z4vA1 ALA 450 H -0.02 0.30 0.36 -0.55 8.40 8.49 1z4vA1 ALA 450 HA -0.09 0.22 0.49 -0.75 4.34 4.20 1z4vA1 ALA 450 HB3 -0.03 -0.01 0.02 -0.04 1.41 1.34 1z4vA1 THR 451 H -0.02 -0.08 -0.42 -0.55 8.28 7.20 1z4vA1 THR 451 HA -0.03 0.22 0.64 -0.75 4.39 4.46 1z4vA1 THR 451 HB -0.00 0.01 0.08 -0.04 4.32 4.37 1z4vA1 THR 451 HG23 -0.01 -0.02 -0.05 -0.04 1.22 1.09 1z4vA1 ASN 452 H -0.01 0.40 -0.37 -0.55 8.53 8.01 1z4vA1 ASN 452 HA 0.06 -0.06 0.45 -0.75 4.76 4.46 1z4vA1 ASN 452 HB2 0.05 -0.18 -0.04 -0.04 2.88 2.67 1z4vA1 ASN 452 HB3 0.07 0.25 0.03 -0.04 2.79 3.10 1z4vA1 ASN 452 HD21 0.29 0.19 0.02 -0.04 7.03 7.49 1z4vA1 ASN 452 HD22 0.29 0.53 0.04 -0.04 7.74 8.56 1z4vA1 ARG 453 H 0.16 -0.16 0.25 -0.55 8.46 8.16 1z4vA1 ARG 453 HA 0.55 0.20 0.65 -0.75 4.34 4.98 1z4vA1 ARG 453 HB2 0.16 -0.05 -0.05 -0.04 1.90 1.93 1z4vA1 ARG 453 HB3 0.33 -0.06 -0.05 -0.04 1.80 1.98 1z4vA1 ARG 453 HG2 0.10 0.10 -0.75 -0.04 1.67 1.08 1z4vA1 ARG 453 HG3 0.12 -0.00 -0.09 -0.04 1.67 1.66 1z4vA1 ARG 453 HD2 0.36 -0.10 -0.01 -0.04 3.22 3.43 1z4vA1 ARG 453 HD3 0.13 0.16 0.05 -0.04 3.22 3.51 1z4vA1 CYS 454 H 0.16 -0.03 0.19 -0.55 8.50 8.27 1z4vA1 CYS 454 HA -0.08 0.21 0.95 -0.75 4.58 4.91 1z4vA1 CYS 454 HB2 -0.02 0.04 0.10 -0.04 2.97 3.05 1z4vA1 CYS 454 HB3 -0.10 0.03 0.06 -0.04 2.97 2.91 1z4vA1 PRO 455 HA -2.38 0.05 0.38 -0.51 4.44 1.99 1z4vA1 PRO 455 HB2 -0.64 -0.03 0.06 -0.04 2.28 1.62 1z4vA1 PRO 455 HB3 -1.25 0.04 0.03 -0.04 2.02 0.80 1z4vA1 PRO 455 HG2 -0.65 -0.04 0.07 -0.04 2.03 1.36 1z4vA1 PRO 455 HG3 -2.15 0.09 0.04 -0.04 2.03 -0.04 1z4vA1 PRO 455 HD2 -0.41 -0.01 0.19 -0.04 3.68 3.42 1z4vA1 PRO 455 HD3 -0.44 0.27 0.27 -0.04 3.65 3.70 1z4vA1 GLY 456 H -0.61 0.31 0.20 -0.55 8.43 7.79 1z4vA1 GLY 456 HA2 -0.08 -0.01 0.33 -0.51 4.01 3.74 1z4vA1 GLY 456 HA3 -0.05 0.12 0.42 -0.51 4.01 3.98 1z4vA1 PHE 457 H 0.18 0.08 0.13 -0.55 8.34 8.19 1z4vA1 PHE 457 HA 0.10 0.14 0.81 -0.75 4.62 4.91 1z4vA1 PHE 457 HB2 0.07 0.09 0.06 -0.04 3.15 3.33 1z4vA1 PHE 457 HB3 0.04 -0.10 0.15 -0.04 3.06 3.11 1z4vA1 PHE 457 HD2 0.05 -0.03 -0.06 -0.04 7.28 7.21 1z4vA1 PHE 457 HE2 0.02 -0.06 -0.24 -0.04 7.38 7.06 1z4vA1 PHE 457 HZ 0.00 -0.09 -0.08 -0.04 7.32 7.11 1z4vA1 CYS 458 H -0.81 0.34 0.34 -0.55 8.50 7.82 1z4vA1 CYS 458 HA -0.24 0.05 0.72 -0.75 4.58 4.36 1z4vA1 CYS 458 HB2 -0.10 -0.17 -0.37 -0.04 2.97 2.29 1z4vA1 CYS 458 HB3 -0.12 0.10 -0.16 -0.04 2.97 2.75 1z4vA1 LEU 459 H -0.19 0.08 -0.03 -0.55 8.37 7.70 1z4vA1 LEU 459 HA -0.17 0.37 0.74 -0.75 4.35 4.53 1z4vA1 LEU 459 HB2 -0.11 0.00 -0.17 -0.04 1.64 1.32 1z4vA1 LEU 459 HB3 -0.13 -0.10 0.14 -0.04 1.64 1.52 1z4vA1 LEU 459 HG -0.13 -0.02 0.03 -0.04 1.64 1.48 1z4vA1 LEU 459 HD13 0.07 0.04 0.01 -0.04 0.93 1.01 1z4vA1 LEU 459 HD23 -0.67 -0.04 -0.03 -0.04 0.89 0.10 1z4vA1 THR 460 H -0.09 0.68 0.11 -0.55 8.28 8.43 1z4vA1 THR 460 HA -0.01 0.05 0.67 -0.75 4.39 4.34 1z4vA1 THR 460 HB -0.06 0.02 -0.11 -0.04 4.32 4.13 1z4vA1 THR 460 HG23 -0.05 0.04 -0.04 -0.04 1.22 1.13 1z4vA1 GLY 461 H 0.03 0.16 0.24 -0.55 8.43 8.31 1z4vA1 GLY 461 HA2 -0.00 0.33 0.36 -0.51 4.01 4.19 1z4vA1 GLY 461 HA3 -0.02 0.32 0.73 -0.51 4.01 4.54 1z4vA1 VAL 462 H 0.01 0.39 0.15 -0.55 8.24 8.25 1z4vA1 VAL 462 HA 0.15 0.08 0.68 -0.75 4.13 4.29 1z4vA1 VAL 462 HB 0.13 0.12 -0.25 -0.04 2.12 2.08 1z4vA1 VAL 462 HG13 0.28 -0.02 0.01 -0.04 0.97 1.19 1z4vA1 VAL 462 HG23 0.08 0.02 -0.18 -0.04 0.95 0.83 1z4vA1 TYR 463 H -0.21 0.09 0.11 -0.55 8.29 7.72 1z4vA1 TYR 463 HA -0.11 0.07 0.55 -0.75 4.56 4.33 1z4vA1 TYR 463 HB2 -0.84 0.03 0.07 -0.04 3.06 2.27 1z4vA1 TYR 463 HB3 -1.58 -0.09 0.17 -0.04 2.98 1.44 1z4vA1 TYR 463 HD2 -0.16 -0.08 -0.21 -0.04 7.15 6.66 1z4vA1 TYR 463 HE2 -0.40 0.07 -0.07 -0.04 6.85 6.41 1z4vA1 ALA 464 H -0.32 0.15 -0.02 -0.55 8.40 7.67 1z4vA1 ALA 464 HA 0.01 0.08 0.69 -0.75 4.34 4.37 1z4vA1 ALA 464 HB3 0.08 0.09 0.02 -0.04 1.41 1.55 1z4vA1 ASP 465 H -0.51 0.25 0.22 -0.55 8.40 7.81 1z4vA1 ASP 465 HA -2.23 0.12 0.53 -0.75 4.63 2.29 1z4vA1 ASP 465 HB2 -0.34 -0.01 0.17 -0.04 2.71 2.50 1z4vA1 ASP 465 HB3 -1.01 -0.02 0.11 -0.04 2.70 1.73 1z4vA1 ALA 466 H -0.24 0.21 0.19 -0.55 8.40 8.02 1z4vA1 ALA 466 HA 0.12 0.24 0.83 -0.75 4.34 4.77 1z4vA1 ALA 466 HB3 0.05 0.01 -0.20 -0.04 1.41 1.24 1z4vA1 TRP 467 H 0.32 0.71 0.32 -0.55 7.97 8.78 1z4vA1 TRP 467 HA -0.01 0.12 0.83 -0.75 4.62 4.81 1z4vA1 TRP 467 HB2 0.13 0.10 -0.08 -0.04 3.23 3.34 1z4vA1 TRP 467 HB3 0.09 -0.02 0.06 -0.04 3.23 3.33 1z4vA1 TRP 467 HD1 0.20 -0.10 -0.56 -0.04 7.22 6.72 1z4vA1 TRP 467 HE1 0.29 0.04 -0.05 -0.04 10.20 10.44 1z4vA1 TRP 467 HE3 0.36 0.19 0.13 -0.04 7.59 8.22 1z4vA1 TRP 467 HZ2 0.07 -0.04 0.16 -0.04 7.44 7.59 1z4vA1 TRP 467 HZ3 0.19 0.04 0.18 -0.04 7.13 7.50 1z4vA1 TRP 467 HH2 0.01 -0.06 0.24 -0.04 7.19 7.34 1z4vA1 LEU 468 H -0.56 0.17 0.14 -0.55 8.37 7.57 1z4vA1 LEU 468 HA 0.06 0.19 0.83 -0.75 4.35 4.68 1z4vA1 LEU 468 HB2 -0.93 -0.05 0.19 -0.04 1.64 0.81 1z4vA1 LEU 468 HB3 -0.25 0.17 0.12 -0.04 1.64 1.65 1z4vA1 LEU 468 HG -0.30 0.01 -0.09 -0.04 1.64 1.21 1z4vA1 LEU 468 HD13 -0.52 -0.01 -0.02 -0.04 0.93 0.33 1z4vA1 LEU 468 HD23 -0.07 0.03 -0.10 -0.04 0.89 0.71 1z4vA1 LEU 469 H 0.23 0.46 0.31 -0.55 8.37 8.82 1z4vA1 LEU 469 HA 0.52 0.06 0.58 -0.75 4.35 4.75 1z4vA1 LEU 469 HB2 0.25 0.05 -0.08 -0.04 1.64 1.81 1z4vA1 LEU 469 HB3 0.55 -0.05 0.01 -0.04 1.64 2.11 1z4vA1 LEU 469 HG 0.43 0.06 -0.12 -0.04 1.64 1.97 1z4vA1 LEU 469 HD13 0.15 0.01 -0.19 -0.04 0.93 0.86 1z4vA1 LEU 469 HD23 0.52 -0.00 -0.12 -0.04 0.89 1.24 1z4vA1 THR 470 H 0.07 0.27 -0.08 -0.55 8.28 7.99 1z4vA1 THR 470 HA 0.04 0.32 0.79 -0.75 4.39 4.79 1z4vA1 THR 470 HB 0.01 -0.12 0.03 -0.04 4.32 4.20 1z4vA1 THR 470 HG23 -0.13 -0.01 -0.22 -0.04 1.22 0.83 1z4vA1 ASN 471 H -0.34 0.19 0.11 -0.55 8.53 7.95 1z4vA1 ASN 471 HA -2.06 0.22 0.64 -0.75 4.76 2.80 1z4vA1 ASN 471 HB2 -0.77 0.08 0.09 -0.04 2.88 2.25 1z4vA1 ASN 471 HB3 -0.38 -0.05 0.19 -0.04 2.79 2.51 1z4vA1 ASN 471 HD21 0.02 0.05 -0.04 -0.04 7.03 7.02 1z4vA1 ASN 471 HD22 -0.06 0.04 -0.01 -0.04 7.74 7.67 1z4vA1 PRO 472 HA -0.36 0.09 0.43 -0.51 4.44 4.09 1z4vA1 PRO 472 HB2 -0.73 0.06 0.01 -0.04 2.28 1.58 1z4vA1 PRO 472 HB3 -0.78 0.05 0.11 -0.04 2.02 1.36 1z4vA1 PRO 472 HG2 -0.11 0.08 0.05 -0.04 2.03 2.01 1z4vA1 PRO 472 HG3 -0.29 0.07 0.05 -0.04 2.03 1.82 1z4vA1 PRO 472 HD2 -0.38 0.07 0.22 -0.04 3.68 3.54 1z4vA1 PRO 472 HD3 -0.77 0.41 0.42 -0.04 3.65 3.68 1z4vA1 SER 473 H -0.15 0.12 -0.25 -0.55 8.46 7.63 1z4vA1 SER 473 HA 0.18 0.17 0.62 -0.75 4.49 4.71 1z4vA1 SER 473 HB2 0.06 -0.02 -0.02 -0.04 3.95 3.93 1z4vA1 SER 473 HB3 0.12 0.06 0.07 -0.04 3.93 4.13 1z4vA1 SER 474 H -0.16 0.32 -0.40 -0.55 8.46 7.66 1z4vA1 SER 474 HA -0.03 0.09 0.43 -0.75 4.49 4.22 1z4vA1 SER 474 HB2 -0.13 0.24 0.12 -0.04 3.95 4.14 1z4vA1 SER 474 HB3 -0.06 -0.08 0.12 -0.04 3.93 3.87 1z4vA1 THR 475 H -0.07 0.17 -0.59 -0.55 8.28 7.24 1z4vA1 THR 475 HA -0.03 0.13 0.82 -0.75 4.39 4.56 1z4vA1 THR 475 HB -0.04 -0.05 0.01 -0.04 4.32 4.21 1z4vA1 THR 475 HG23 -0.07 -0.02 -0.08 -0.04 1.22 1.00 1z4vA1 SER 476 H -0.00 0.12 0.09 -0.55 8.46 8.12 1z4vA1 SER 476 HA 0.02 0.08 0.31 -0.75 4.49 4.15 1z4vA1 SER 476 HB2 0.01 0.03 0.01 -0.04 3.95 3.96 1z4vA1 SER 476 HB3 0.01 0.01 0.11 -0.04 3.93 4.02 1z4vA1 THR 477 H 0.01 0.03 -0.31 -0.55 8.28 7.46 1z4vA1 THR 477 HA 0.06 0.17 0.89 -0.75 4.39 4.75 1z4vA1 THR 477 HB 0.02 -0.08 0.10 -0.04 4.32 4.32 1z4vA1 THR 477 HG23 0.05 0.05 -0.09 -0.04 1.22 1.18 1z4vA1 PHE 478 H 0.19 0.14 0.07 -0.55 8.34 8.19 1z4vA1 PHE 478 HA -0.01 0.17 0.41 -0.75 4.62 4.43 1z4vA1 PHE 478 HB2 -0.00 0.01 0.13 -0.04 3.15 3.24 1z4vA1 PHE 478 HB3 0.00 0.00 0.10 -0.04 3.06 3.13 1z4vA1 PHE 478 HD2 0.00 0.04 -0.14 -0.04 7.28 7.15 1z4vA1 PHE 478 HE2 0.04 0.02 -0.32 -0.04 7.38 7.08 1z4vA1 PHE 478 HZ 0.04 -0.03 -0.06 -0.04 7.32 7.23 1z4vA1 GLY 479 H -0.56 0.61 0.33 -0.55 8.43 8.27 1z4vA1 GLY 479 HA2 -0.39 -0.10 0.32 -0.51 4.01 3.33 1z4vA1 GLY 479 HA3 -0.41 0.08 0.39 -0.51 4.01 3.56 1z4vA1 SER 480 H -0.09 0.51 -0.20 -0.55 8.46 8.13 1z4vA1 SER 480 HA -0.02 0.09 0.35 -0.75 4.49 4.16 1z4vA1 SER 480 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 1z4vA1 SER 480 HB3 -0.01 0.08 0.09 -0.04 3.93 4.05 1z4vA1 GLU 481 H -0.08 0.06 -0.35 -0.55 8.60 7.68 1z4vA1 GLU 481 HA -0.03 0.16 0.72 -0.75 4.29 4.38 1z4vA1 GLU 481 HB2 -0.03 0.01 -0.14 -0.04 2.09 1.89 1z4vA1 GLU 481 HB3 -0.05 -0.08 0.10 -0.04 1.99 1.92 1z4vA1 GLU 481 HG2 -0.04 0.01 -0.19 -0.04 2.34 2.08 1z4vA1 GLU 481 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1z4vA1 ALA 482 H -0.02 0.25 0.03 -0.55 8.40 8.11 1z4vA1 ALA 482 HA -0.07 0.12 0.84 -0.75 4.34 4.47 1z4vA1 ALA 482 HB3 -0.05 0.02 -0.07 -0.04 1.41 1.27 1z4vA1 THR 483 H 0.01 0.13 0.13 -0.55 8.28 8.00 1z4vA1 THR 483 HA -0.09 0.43 1.12 -0.75 4.39 5.09 1z4vA1 THR 483 HB 0.04 -0.15 0.00 -0.04 4.32 4.17 1z4vA1 THR 483 HG23 -0.06 0.04 -0.09 -0.04 1.22 1.07 1z4vA1 PHE 484 H -0.43 0.78 0.39 -0.55 8.34 8.53 1z4vA1 PHE 484 HA 0.10 0.07 0.98 -0.75 4.62 5.02 1z4vA1 PHE 484 HB2 0.07 0.00 -0.15 -0.04 3.15 3.03 1z4vA1 PHE 484 HB3 -0.01 -0.05 -0.29 -0.04 3.06 2.67 1z4vA1 PHE 484 HD2 0.12 -0.06 -0.46 -0.04 7.28 6.84 1z4vA1 PHE 484 HE2 0.03 0.01 -0.35 -0.04 7.38 7.02 1z4vA1 PHE 484 HZ -0.05 0.05 -0.25 -0.04 7.32 7.03 1z4vA1 THR 485 H 0.32 0.50 0.36 -0.55 8.28 8.92 1z4vA1 THR 485 HA -0.26 0.25 1.01 -0.75 4.39 4.65 1z4vA1 THR 485 HB 0.07 -0.06 -0.12 -0.04 4.32 4.17 1z4vA1 THR 485 HG23 0.16 -0.01 -0.11 -0.04 1.22 1.22 1z4vA1 GLY 486 H -0.77 0.56 0.31 -0.55 8.43 7.98 1z4vA1 GLY 486 HA2 0.14 -0.04 0.28 -0.51 4.01 3.88 1z4vA1 GLY 486 HA3 0.05 0.26 0.53 -0.51 4.01 4.34 1z4vA1 SER 487 H 0.24 0.29 0.14 -0.55 8.46 8.58 1z4vA1 SER 487 HA 0.27 0.31 0.98 -0.75 4.49 5.30 1z4vA1 SER 487 HB2 0.12 -0.02 -0.10 -0.04 3.95 3.91 1z4vA1 SER 487 HB3 0.16 -0.07 -0.18 -0.04 3.93 3.80 1z4vA1 TYR 488 H 0.25 0.46 0.31 -0.55 8.29 8.75 1z4vA1 TYR 488 HA 0.11 0.12 0.51 -0.75 4.56 4.54 1z4vA1 TYR 488 HB2 0.01 0.20 0.06 -0.04 3.06 3.30 1z4vA1 TYR 488 HB3 0.12 0.02 -0.31 -0.04 2.98 2.77 1z4vA1 TYR 488 HD2 0.09 0.22 -0.15 -0.04 7.15 7.26 1z4vA1 TYR 488 HE2 -0.04 -0.04 -0.14 -0.04 6.85 6.59 1z4vA1 LEU 489 H 0.08 0.22 0.09 -0.55 8.37 8.22 1z4vA1 LEU 489 HA -0.14 0.10 0.48 -0.75 4.35 4.04 1z4vA1 LEU 489 HB2 0.03 0.01 0.19 -0.04 1.64 1.83 1z4vA1 LEU 489 HB3 -0.00 0.03 0.02 -0.04 1.64 1.64 1z4vA1 LEU 489 HG 0.09 -0.02 -0.08 -0.04 1.64 1.60 1z4vA1 LEU 489 HD13 0.11 -0.00 -0.10 -0.04 0.93 0.89 1z4vA1 LEU 489 HD23 0.05 -0.02 -0.37 -0.04 0.89 0.51 1z4vA1 ASN 490 H -0.40 0.53 0.19 -0.55 8.53 8.31 1z4vA1 ASN 490 HA -0.15 0.09 0.49 -0.75 4.76 4.44 1z4vA1 ASN 490 HB2 -0.65 0.04 0.09 -0.04 2.88 2.32 1z4vA1 ASN 490 HB3 -0.20 -0.04 0.24 -0.04 2.79 2.76 1z4vA1 ASN 490 HD21 0.04 -0.04 -0.04 -0.04 7.03 6.96 1z4vA1 ASN 490 HD22 -0.03 -0.02 0.00 -0.04 7.74 7.65 1z4vA1 THR 491 H -0.01 0.65 0.30 -0.55 8.28 8.68 1z4vA1 THR 491 HA -0.01 -0.00 0.44 -0.75 4.39 4.06 1z4vA1 THR 491 HB -0.03 0.18 -0.53 -0.04 4.32 3.90 1z4vA1 THR 491 HG23 -0.00 -0.07 -0.13 -0.04 1.22 0.98 1z4vA1 ALA 492 H -0.01 0.07 0.16 -0.55 8.40 8.08 1z4vA1 ALA 492 HA -0.01 0.18 0.69 -0.75 4.34 4.45 1z4vA1 ALA 492 HB3 -0.01 0.00 0.12 -0.04 1.41 1.48 1z4vA1 THR 493 H -0.00 -0.09 0.13 -0.55 8.28 7.78 1z4vA1 THR 493 HA 0.00 0.30 1.15 -0.75 4.39 5.09 1z4vA1 THR 493 HB 0.00 -0.01 0.12 -0.04 4.32 4.39 1z4vA1 THR 493 HG23 -0.00 0.04 -0.08 -0.04 1.22 1.14 1z4vA1 GLN 494 H 0.00 -0.10 0.05 -0.55 8.47 7.88 1z4vA1 GLN 494 HA 0.02 0.23 0.83 -0.75 4.36 4.68 1z4vA1 GLN 494 HB2 0.00 -0.04 -0.00 -0.04 2.15 2.07 1z4vA1 GLN 494 HB3 0.01 0.07 -0.10 -0.04 2.02 1.97 1z4vA1 GLN 494 HG2 0.01 0.07 -0.06 -0.04 2.40 2.38 1z4vA1 GLN 494 HG3 0.00 -0.12 -0.10 -0.04 2.39 2.13 1z4vA1 GLN 494 HE21 -0.00 0.00 -0.02 -0.04 6.97 6.91 1z4vA1 GLN 494 HE22 0.00 0.03 -0.03 -0.04 7.69 7.66 1z4vA1 ARG 495 H 0.04 0.15 0.06 -0.55 8.46 8.16 1z4vA1 ARG 495 HA 0.06 0.16 0.58 -0.75 4.34 4.38 1z4vA1 ARG 495 HB2 0.09 -0.10 0.29 -0.04 1.90 2.14 1z4vA1 ARG 495 HB3 0.12 0.34 0.28 -0.04 1.80 2.49 1z4vA1 ARG 495 HG2 0.10 0.08 -0.05 -0.04 1.67 1.75 1z4vA1 ARG 495 HG3 0.08 -0.05 -0.01 -0.04 1.67 1.64 1z4vA1 ARG 495 HD2 0.12 -0.07 0.08 -0.04 3.22 3.32 1z4vA1 ARG 495 HD3 0.15 0.02 0.14 -0.04 3.22 3.49 1z4vA1 ILE 496 H 0.01 0.50 -0.10 -0.55 8.25 8.12 1z4vA1 ILE 496 HA 0.02 0.28 0.75 -0.75 4.18 4.48 1z4vA1 ILE 496 HB 0.00 -0.15 -0.41 -0.04 1.89 1.30 1z4vA1 ILE 496 HG12 -0.01 -0.12 -0.12 -0.04 1.49 1.21 1z4vA1 ILE 496 HG13 -0.00 0.11 -0.68 -0.04 1.21 0.59 1z4vA1 ILE 496 HG23 -0.02 -0.03 -0.26 -0.04 0.93 0.58 1z4vA1 ILE 496 HD13 0.01 0.10 -0.13 -0.04 0.88 0.82 1z4vA1 ASN 497 H -0.01 0.39 0.09 -0.55 8.53 8.45 1z4vA1 ASN 497 HA -0.04 0.07 0.35 -0.75 4.76 4.38 1z4vA1 ASN 497 HB2 -0.10 0.24 0.03 -0.04 2.88 3.01 1z4vA1 ASN 497 HB3 -0.10 -0.02 0.17 -0.04 2.79 2.81 1z4vA1 ASN 497 HD21 -0.04 -0.13 0.01 -0.04 7.03 6.84 1z4vA1 ASN 497 HD22 -0.05 0.41 0.08 -0.04 7.74 8.13 1z4vA1 PRO 498 HA -0.04 0.11 0.34 -0.51 4.44 4.34 1z4vA1 PRO 498 HB2 0.04 -0.03 -0.07 -0.04 2.28 2.18 1z4vA1 PRO 498 HB3 0.08 0.02 -0.05 -0.04 2.02 2.03 1z4vA1 PRO 498 HG2 0.14 0.06 0.14 -0.04 2.03 2.32 1z4vA1 PRO 498 HG3 0.18 0.04 -0.04 -0.04 2.03 2.16 1z4vA1 PRO 498 HD2 0.03 0.06 0.18 -0.04 3.68 3.90 1z4vA1 PRO 498 HD3 0.05 0.16 -0.11 -0.04 3.65 3.71 1z4vA1 THR 499 H -0.11 0.45 0.35 -0.55 8.28 8.42 1z4vA1 THR 499 HA -0.07 0.11 1.02 -0.75 4.39 4.70 1z4vA1 THR 499 HB -0.44 0.03 0.12 -0.04 4.32 3.99 1z4vA1 THR 499 HG23 0.08 -0.01 -0.31 -0.04 1.22 0.94 1z4vA1 MET 500 H -0.11 0.44 0.24 -0.55 8.47 8.49 1z4vA1 MET 500 HA -0.08 0.23 0.87 -0.75 4.52 4.79 1z4vA1 MET 500 HB2 -0.36 0.04 0.13 -0.04 2.15 1.92 1z4vA1 MET 500 HB3 -0.74 0.01 -0.00 -0.04 2.03 1.25 1z4vA1 MET 500 HG2 -0.67 0.01 -0.11 -0.04 2.63 1.81 1z4vA1 MET 500 HG3 -0.34 -0.06 -0.10 -0.04 2.56 2.02 1z4vA1 MET 500 HE3 -0.91 0.01 -0.05 -0.04 2.10 1.11 1z4vA1 TYR 501 H -0.31 0.63 0.41 -0.55 8.29 8.47 1z4vA1 TYR 501 HA -0.02 0.15 0.89 -0.75 4.56 4.82 1z4vA1 TYR 501 HB2 -0.03 0.05 0.11 -0.04 3.06 3.14 1z4vA1 TYR 501 HB3 0.12 -0.01 -0.36 -0.04 2.98 2.69 1z4vA1 TYR 501 HD2 0.08 0.03 -0.48 -0.04 7.15 6.75 1z4vA1 TYR 501 HE2 0.05 0.08 -0.50 -0.04 6.85 6.45 1z4vA1 ILE 502 H 0.13 0.71 0.40 -0.55 8.25 8.94 1z4vA1 ILE 502 HA -0.06 0.22 0.94 -0.75 4.18 4.52 1z4vA1 ILE 502 HB -0.03 -0.02 0.01 -0.04 1.89 1.81 1z4vA1 ILE 502 HG12 -0.01 0.02 -0.16 -0.04 1.49 1.30 1z4vA1 ILE 502 HG13 -0.02 -0.08 -0.44 -0.04 1.21 0.63 1z4vA1 ILE 502 HG23 -0.06 0.00 -0.14 -0.04 0.93 0.69 1z4vA1 ILE 502 HD13 -0.04 -0.00 -0.42 -0.04 0.88 0.38 1z4vA1 ALA 503 H -0.28 0.74 0.42 -0.55 8.40 8.74 1z4vA1 ALA 503 HA -0.19 -0.04 0.97 -0.75 4.34 4.32 1z4vA1 ALA 503 HB3 -0.44 0.03 -0.12 -0.04 1.41 0.85 1z4vA1 ASN 504 H -0.20 0.60 0.36 -0.55 8.53 8.74 1z4vA1 ASN 504 HA -0.15 0.46 1.08 -0.75 4.76 5.39 1z4vA1 ASN 504 HB2 -0.05 -0.06 0.19 -0.04 2.88 2.93 1z4vA1 ASN 504 HB3 -0.09 0.03 0.01 -0.04 2.79 2.70 1z4vA1 ASN 504 HD21 -0.05 0.00 -0.02 -0.04 7.03 6.92 1z4vA1 ASN 504 HD22 -0.05 0.05 -0.03 -0.04 7.74 7.67 1z4vA1 ASN 505 H 0.02 0.15 0.21 -0.55 8.53 8.36 1z4vA1 ASN 505 HA 0.17 0.08 0.34 -0.75 4.76 4.61 1z4vA1 ASN 505 HB2 0.03 -0.04 0.12 -0.04 2.88 2.94 1z4vA1 ASN 505 HB3 0.06 0.14 0.26 -0.04 2.79 3.20 1z4vA1 ASN 505 HD21 -0.02 0.15 0.06 -0.04 7.03 7.18 1z4vA1 ASN 505 HD22 0.02 0.76 0.23 -0.04 7.74 8.71 1z4vA1 THR 506 H -0.01 -0.09 -0.31 -0.55 8.28 7.31 1z4vA1 THR 506 HA 0.01 0.23 0.89 -0.75 4.39 4.77 1z4vA1 THR 506 HB 0.00 0.04 0.01 -0.04 4.32 4.33 1z4vA1 THR 506 HG23 0.02 -0.00 -0.20 -0.04 1.22 0.99 1z4vA1 GLN 507 H -0.06 -0.02 0.00 -0.55 8.47 7.85 1z4vA1 GLN 507 HA -0.08 0.25 0.83 -0.75 4.36 4.61 1z4vA1 GLN 507 HB2 -0.05 -0.08 -0.09 -0.04 2.15 1.89 1z4vA1 GLN 507 HB3 -0.06 0.11 -0.07 -0.04 2.02 1.96 1z4vA1 GLN 507 HG2 -0.04 0.09 -0.01 -0.04 2.40 2.40 1z4vA1 GLN 507 HG3 -0.03 -0.08 -0.53 -0.04 2.39 1.71 1z4vA1 GLN 507 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.84 1z4vA1 GLN 507 HE22 -0.02 0.00 -0.09 -0.04 7.69 7.54 1z4vA1 ILE 508 H -0.10 0.21 0.14 -0.55 8.25 7.96 1z4vA1 ILE 508 HA -0.14 0.14 0.81 -0.75 4.18 4.24 1z4vA1 ILE 508 HB -0.09 -0.01 0.17 -0.04 1.89 1.92 1z4vA1 ILE 508 HG12 -0.39 0.05 -0.08 -0.04 1.49 1.02 1z4vA1 ILE 508 HG13 -0.23 -0.06 -0.02 -0.04 1.21 0.87 1z4vA1 ILE 508 HG23 -0.01 -0.01 -0.13 -0.04 0.93 0.75 1z4vA1 ILE 508 HD13 -0.33 0.01 -0.04 -0.04 0.88 0.47 1z4vA1 ILE 509 H -0.07 0.38 0.30 -0.55 8.25 8.31 1z4vA1 ILE 509 HA -0.05 0.14 0.80 -0.75 4.18 4.33 1z4vA1 ILE 509 HB -0.05 0.05 0.15 -0.04 1.89 2.00 1z4vA1 ILE 509 HG12 -0.08 -0.04 -0.17 -0.04 1.49 1.15 1z4vA1 ILE 509 HG13 -0.06 0.09 -0.24 -0.04 1.21 0.96 1z4vA1 ILE 509 HG23 -0.07 -0.01 -0.11 -0.04 0.93 0.70 1z4vA1 ILE 509 HD13 -0.08 -0.02 -0.08 -0.04 0.88 0.66 1z4vA1 SER 510 H -0.01 0.25 -0.01 -0.55 8.46 8.15 1z4vA1 SER 510 HA -0.02 0.06 0.50 -0.75 4.49 4.28 1z4vA1 SER 510 HB2 -0.04 0.36 0.03 -0.04 3.95 4.26 1z4vA1 SER 510 HB3 -0.02 -0.09 -0.00 -0.04 3.93 3.78 1z4vA1 SER 511 H -0.00 0.29 0.21 -0.55 8.46 8.42 1z4vA1 SER 511 HA 0.05 0.25 0.75 -0.75 4.49 4.78 1z4vA1 SER 511 HB2 0.15 0.08 0.03 -0.04 3.95 4.17 1z4vA1 SER 511 HB3 0.10 -0.01 -0.29 -0.04 3.93 3.69 1z4vA1 GLN 512 H -0.01 0.65 0.21 -0.55 8.47 8.78 1z4vA1 GLN 512 HA -0.03 0.04 0.70 -0.75 4.36 4.32 1z4vA1 GLN 512 HB2 -0.05 0.04 -0.19 -0.04 2.15 1.90 1z4vA1 GLN 512 HB3 -0.09 -0.04 0.06 -0.04 2.02 1.91 1z4vA1 GLN 512 HG2 -0.05 0.17 -0.10 -0.04 2.40 2.37 1z4vA1 GLN 512 HG3 -0.04 -0.02 0.11 -0.04 2.39 2.39 1z4vA1 GLN 512 HE21 -0.02 -0.07 0.02 -0.04 6.97 6.85 1z4vA1 GLN 512 HE22 -0.03 0.02 0.02 -0.04 7.69 7.66 1z4vA1 GLN 513 H -0.04 0.09 0.14 -0.55 8.47 8.11 1z4vA1 GLN 513 HA -0.06 0.15 0.74 -0.75 4.36 4.44 1z4vA1 GLN 513 HB2 -0.06 -0.05 0.09 -0.04 2.15 2.10 1z4vA1 GLN 513 HB3 -0.06 -0.06 0.08 -0.04 2.02 1.94 1z4vA1 GLN 513 HG2 -0.08 0.16 -0.28 -0.04 2.40 2.16 1z4vA1 GLN 513 HG3 -0.07 0.19 -0.10 -0.04 2.39 2.36 1z4vA1 GLN 513 HE21 -0.06 -0.15 -0.04 -0.04 6.97 6.68 1z4vA1 GLN 513 HE22 -0.08 0.14 -0.35 -0.04 7.69 7.36 1z4vA1 PHE 514 H 0.01 0.67 0.31 -0.55 8.34 8.78 1z4vA1 PHE 514 HA -0.14 0.11 0.97 -0.75 4.62 4.80 1z4vA1 PHE 514 HB2 -0.41 -0.01 0.02 -0.04 3.15 2.70 1z4vA1 PHE 514 HB3 -0.21 0.04 0.09 -0.04 3.06 2.94 1z4vA1 PHE 514 HD2 -0.10 0.02 -0.06 -0.04 7.28 7.10 1z4vA1 PHE 514 HE2 0.13 -0.00 -0.02 -0.04 7.38 7.45 1z4vA1 PHE 514 HZ 0.14 -0.02 -0.01 -0.04 7.32 7.40 1z4vA1 GLY 515 H -0.91 0.06 0.12 -0.55 8.43 7.16 1z4vA1 GLY 515 HA2 -0.55 -0.03 0.35 -0.51 4.01 3.27 1z4vA1 GLY 515 HA3 -0.43 0.12 0.52 -0.51 4.01 3.71 1z4vA1 SER 516 H -0.15 0.09 0.17 -0.55 8.46 8.02 1z4vA1 SER 516 HA -0.10 0.15 0.76 -0.75 4.49 4.54 1z4vA1 SER 516 HB2 -0.06 0.05 0.09 -0.04 3.95 3.98 1z4vA1 SER 516 HB3 -0.08 -0.01 0.07 -0.04 3.93 3.86 1z4vA1 SER 517 H -0.06 0.10 0.15 -0.55 8.46 8.10 1z4vA1 SER 517 HA -0.05 0.05 0.41 -0.75 4.49 4.15 1z4vA1 SER 517 HB2 -0.04 -0.02 0.12 -0.04 3.95 3.96 1z4vA1 SER 517 HB3 -0.03 0.02 0.03 -0.04 3.93 3.91 1z4vA1 GLY 518 H -0.03 0.14 0.15 -0.55 8.43 8.14 1z4vA1 GLY 518 HA2 -0.02 -0.02 0.32 -0.51 4.01 3.78 1z4vA1 GLY 518 HA3 -0.02 0.18 0.77 -0.51 4.01 4.42 1z4vA1 GLN 519 H -0.03 0.47 -0.13 -0.55 8.47 8.23 1z4vA1 GLN 519 HA -0.01 -0.01 0.48 -0.75 4.36 4.06 1z4vA1 GLN 519 HB2 -0.04 -0.04 0.19 -0.04 2.15 2.22 1z4vA1 GLN 519 HB3 -0.01 -0.01 0.19 -0.04 2.02 2.15 1z4vA1 GLN 519 HG2 0.11 0.01 0.01 -0.04 2.40 2.48 1z4vA1 GLN 519 HG3 0.09 0.06 -0.24 -0.04 2.39 2.26 1z4vA1 GLN 519 HE21 0.04 0.36 0.21 -0.04 6.97 7.54 1z4vA1 GLN 519 HE22 0.08 0.47 0.19 -0.04 7.69 8.38 1z4vA1 GLU 520 H -0.00 0.07 0.33 -0.55 8.60 8.45 1z4vA1 GLU 520 HA 0.04 0.23 0.78 -0.75 4.29 4.58 1z4vA1 GLU 520 HB2 -0.04 -0.08 0.23 -0.04 2.09 2.16 1z4vA1 GLU 520 HB3 0.01 0.04 0.11 -0.04 1.99 2.11 1z4vA1 GLU 520 HG2 0.01 0.07 0.12 -0.04 2.34 2.50 1z4vA1 GLU 520 HG3 -0.02 0.02 0.15 -0.04 2.34 2.45 1z4vA1 ALA 521 H 0.11 0.58 0.29 -0.55 8.40 8.83 1z4vA1 ALA 521 HA 0.23 0.11 0.74 -0.75 4.34 4.66 1z4vA1 ALA 521 HB3 0.13 -0.00 -0.10 -0.04 1.41 1.40 1z4vA1 ALA 522 H 0.19 0.36 0.14 -0.55 8.40 8.54 1z4vA1 ALA 522 HA 0.19 0.16 0.78 -0.75 4.34 4.71 1z4vA1 ALA 522 HB3 -0.05 -0.01 0.12 -0.04 1.41 1.42 1z4vA1 TYR 523 H 0.10 0.02 0.23 -0.55 8.29 8.09 1z4vA1 TYR 523 HA 0.21 0.40 0.60 -0.75 4.56 5.01 1z4vA1 TYR 523 HB2 0.07 -0.10 0.13 -0.04 3.06 3.13 1z4vA1 TYR 523 HB3 0.21 0.05 0.03 -0.04 2.98 3.23 1z4vA1 TYR 523 HD2 0.03 0.04 0.02 -0.04 7.15 7.20 1z4vA1 TYR 523 HE2 0.06 0.07 0.06 -0.04 6.85 7.00 1z4vA1 GLY 524 H 0.41 0.31 0.13 -0.55 8.43 8.73 1z4vA1 GLY 524 HA2 0.28 0.34 0.91 -0.51 4.01 5.03 1z4vA1 GLY 524 HA3 0.24 0.00 0.28 -0.51 4.01 4.02 1z4vA1 HIS 525 H 0.34 0.75 0.26 -0.55 8.41 9.22 1z4vA1 HIS 525 HA 0.28 0.09 0.95 -0.75 4.63 5.19 1z4vA1 HIS 525 HB2 0.15 -0.03 0.12 -0.04 3.26 3.47 1z4vA1 HIS 525 HB3 0.22 0.02 -0.03 -0.04 3.20 3.37 1z4vA1 HIS 525 HD2 0.12 -0.11 -0.33 -0.04 6.97 6.61 1z4vA1 HIS 525 HE1 -0.14 0.12 -0.04 -0.04 7.75 7.65 1z4vA1 THR 526 H 0.20 0.19 0.10 -0.55 8.28 8.22 1z4vA1 THR 526 HA -0.06 0.41 1.17 -0.75 4.39 5.16 1z4vA1 THR 526 HB 0.14 0.01 0.02 -0.04 4.32 4.44 1z4vA1 THR 526 HG23 -0.35 0.00 -0.31 -0.04 1.22 0.53 1z4vA1 THR 527 H -0.17 0.62 0.32 -0.55 8.28 8.51 1z4vA1 THR 527 HA -0.05 0.13 0.84 -0.75 4.39 4.56 1z4vA1 THR 527 HB 0.18 -0.04 0.05 -0.04 4.32 4.47 1z4vA1 THR 527 HG23 0.13 0.00 -0.06 -0.04 1.22 1.25 1z4vA1 CYS 528 H -2.37 0.19 0.21 -0.55 8.50 5.98 1z4vA1 CYS 528 HA -0.48 0.29 1.27 -0.75 4.58 4.91 1z4vA1 CYS 528 HB2 -1.30 -0.02 0.01 -0.04 2.97 1.62 1z4vA1 CYS 528 HB3 -0.39 0.07 0.02 -0.04 2.97 2.62 1z4vA1 PHE 529 H -0.63 0.73 0.44 -0.55 8.34 8.32 1z4vA1 PHE 529 HA 0.12 0.15 0.74 -0.75 4.62 4.88 1z4vA1 PHE 529 HB2 0.06 0.09 0.03 -0.04 3.15 3.29 1z4vA1 PHE 529 HB3 0.01 0.01 -0.09 -0.04 3.06 2.95 1z4vA1 PHE 529 HD2 -0.01 0.03 -0.39 -0.04 7.28 6.86 1z4vA1 PHE 529 HE2 -0.12 -0.02 -0.20 -0.04 7.38 7.01 1z4vA1 PHE 529 HZ -0.07 -0.02 -0.17 -0.04 7.32 7.02 1z4vA1 ARG 530 H 0.09 0.73 0.35 -0.55 8.46 9.08 1z4vA1 ARG 530 HA -0.17 0.22 1.21 -0.75 4.34 4.85 1z4vA1 ARG 530 HB2 -0.58 -0.03 -0.11 -0.04 1.90 1.13 1z4vA1 ARG 530 HB3 -0.04 0.01 0.09 -0.04 1.80 1.81 1z4vA1 ARG 530 HG2 0.03 -0.09 -0.87 -0.04 1.67 0.70 1z4vA1 ARG 530 HG3 -0.07 0.03 -0.32 -0.04 1.67 1.26 1z4vA1 ARG 530 HD2 0.08 0.00 -0.13 -0.04 3.22 3.13 1z4vA1 ARG 530 HD3 0.02 -0.01 -0.17 -0.04 3.22 3.02 1z4vA1 ASP 531 H 0.16 0.64 0.31 -0.55 8.40 8.97 1z4vA1 ASP 531 HA 0.16 0.36 0.85 -0.75 4.63 5.25 1z4vA1 ASP 531 HB2 0.47 0.07 0.08 -0.04 2.71 3.29 1z4vA1 ASP 531 HB3 0.31 0.05 0.28 -0.04 2.70 3.29 1z4vA1 THR 532 H 0.02 0.67 0.24 -0.55 8.28 8.66 1z4vA1 THR 532 HA 0.04 0.11 0.50 -0.75 4.39 4.28 1z4vA1 THR 532 HB 0.03 0.01 0.09 -0.04 4.32 4.41 1z4vA1 THR 532 HG23 0.08 0.04 -0.20 -0.04 1.22 1.10 1z4vA1 GLY 533 H -0.03 -0.01 -0.40 -0.55 8.43 7.44 1z4vA1 GLY 533 HA2 -0.01 0.19 0.65 -0.51 4.01 4.32 1z4vA1 GLY 533 HA3 -0.03 -0.02 0.28 -0.51 4.01 3.73 1z4vA1 SER 534 H 0.04 0.03 0.03 -0.55 8.46 8.01 1z4vA1 SER 534 HA 0.04 0.16 0.56 -0.75 4.49 4.50 1z4vA1 SER 534 HB2 0.08 0.04 0.06 -0.04 3.95 4.09 1z4vA1 SER 534 HB3 0.08 0.00 0.06 -0.04 3.93 4.03 1z4vA1 VAL 535 H 0.04 0.10 -0.33 -0.55 8.24 7.50 1z4vA1 VAL 535 HA 0.02 0.08 0.28 -0.75 4.13 3.76 1z4vA1 VAL 535 HB 0.03 0.16 0.16 -0.04 2.12 2.43 1z4vA1 VAL 535 HG13 0.03 -0.03 0.08 -0.04 0.97 1.02 1z4vA1 VAL 535 HG23 0.03 0.01 -0.32 -0.04 0.95 0.63 1z4vA1 MET 536 H 0.05 0.09 0.04 -0.55 8.47 8.10 1z4vA1 MET 536 HA -0.04 0.26 1.00 -0.75 4.52 5.00 1z4vA1 MET 536 HB2 -0.34 0.02 -0.09 -0.04 2.15 1.70 1z4vA1 MET 536 HB3 -0.08 0.06 0.02 -0.04 2.03 2.00 1z4vA1 MET 536 HG2 0.06 0.00 -0.37 -0.04 2.63 2.27 1z4vA1 MET 536 HG3 0.16 -0.07 -0.06 -0.04 2.56 2.55 1z4vA1 MET 536 HE3 0.04 0.02 -0.05 -0.04 2.10 2.06 1z4vA1 VAL 537 H -0.12 0.25 0.18 -0.55 8.24 8.00 1z4vA1 VAL 537 HA -0.32 0.20 1.00 -0.75 4.13 4.25 1z4vA1 VAL 537 HB 0.04 0.08 0.16 -0.04 2.12 2.36 1z4vA1 VAL 537 HG13 -0.24 -0.01 -0.21 -0.04 0.97 0.47 1z4vA1 VAL 537 HG23 -0.45 -0.01 -0.13 -0.04 0.95 0.32 1z4vA1 TYR 538 H -0.44 0.75 0.46 -0.55 8.29 8.51 1z4vA1 TYR 538 HA -0.21 0.26 1.13 -0.75 4.56 4.99 1z4vA1 TYR 538 HB2 -1.02 -0.02 0.08 -0.04 3.06 2.05 1z4vA1 TYR 538 HB3 -0.33 0.04 0.01 -0.04 2.98 2.66 1z4vA1 TYR 538 HD2 -0.09 0.05 -0.15 -0.04 7.15 6.92 1z4vA1 TYR 538 HE2 0.09 -0.03 -0.12 -0.04 6.85 6.75 1z4vA1 CYS 539 H -0.06 0.53 0.29 -0.55 8.50 8.71 1z4vA1 CYS 539 HA -0.35 0.25 1.10 -0.75 4.58 4.82 1z4vA1 CYS 539 HB2 -0.13 -0.03 -0.10 -0.04 2.97 2.67 1z4vA1 CYS 539 HB3 -0.63 0.03 -0.18 -0.04 2.97 2.15 1z4vA1 ILE 540 H -0.23 0.80 0.36 -0.55 8.25 8.63 1z4vA1 ILE 540 HA -0.04 0.37 1.04 -0.75 4.18 4.80 1z4vA1 ILE 540 HB -0.07 -0.04 -0.06 -0.04 1.89 1.68 1z4vA1 ILE 540 HG12 -0.26 -0.05 -0.35 -0.04 1.49 0.79 1z4vA1 ILE 540 HG13 -0.23 0.17 -0.21 -0.04 1.21 0.90 1z4vA1 ILE 540 HG23 -0.11 0.04 0.09 -0.04 0.93 0.90 1z4vA1 ILE 540 HD13 -0.76 -0.03 -0.14 -0.04 0.88 -0.08 1z4vA1 TYR 541 H 0.22 0.70 0.12 -0.55 8.29 8.79 1z4vA1 TYR 541 HA 0.05 0.18 0.90 -0.75 4.56 4.93 1z4vA1 TYR 541 HB2 0.08 -0.05 0.09 -0.04 3.06 3.13 1z4vA1 TYR 541 HB3 0.05 0.00 -0.14 -0.04 2.98 2.85 1z4vA1 TYR 541 HD2 -0.00 0.02 -0.33 -0.04 7.15 6.79 1z4vA1 TYR 541 HE2 -0.10 0.02 -0.17 -0.04 6.85 6.56 1z4vA1 ILE 542 H 0.08 0.89 0.22 -0.55 8.25 8.89 1z4vA1 ILE 542 HA -0.07 0.26 0.77 -0.75 4.18 4.38 1z4vA1 ILE 542 HB 0.09 -0.05 0.19 -0.04 1.89 2.08 1z4vA1 ILE 542 HG12 -0.35 -0.03 -0.14 -0.04 1.49 0.94 1z4vA1 ILE 542 HG13 -0.21 0.04 -0.12 -0.04 1.21 0.88 1z4vA1 ILE 542 HG23 -0.02 -0.01 -0.27 -0.04 0.93 0.59 1z4vA1 ILE 542 HD13 -0.33 -0.01 -0.14 -0.04 0.88 0.36 1z4vA1 ILE 543 H 0.04 0.62 0.38 -0.55 8.25 8.74 1z4vA1 ILE 543 HA 0.17 0.33 1.16 -0.75 4.18 5.08 1z4vA1 ILE 543 HB 0.27 -0.02 0.08 -0.04 1.89 2.17 1z4vA1 ILE 543 HG12 0.19 0.04 -0.20 -0.04 1.49 1.48 1z4vA1 ILE 543 HG13 0.24 -0.05 -0.63 -0.04 1.21 0.73 1z4vA1 ILE 543 HG23 0.15 0.02 -0.27 -0.04 0.93 0.79 1z4vA1 ILE 543 HD13 0.03 -0.01 -0.15 -0.04 0.88 0.71 1z4vA1 GLU 544 H 0.13 0.57 0.20 -0.55 8.60 8.95 1z4vA1 GLU 544 HA 0.05 0.07 0.59 -0.75 4.29 4.24 1z4vA1 GLU 544 HB2 -0.02 -0.17 0.27 -0.04 2.09 2.14 1z4vA1 GLU 544 HB3 -0.21 0.06 0.03 -0.04 1.99 1.82 1z4vA1 GLU 544 HG2 -0.12 0.05 -0.00 -0.04 2.34 2.24 1z4vA1 GLU 544 HG3 0.02 0.11 0.07 -0.04 2.34 2.50 1z4vA1 LEU 545 H 0.13 0.70 0.35 -0.55 8.37 8.99 1z4vA1 LEU 545 HA 0.19 0.18 1.05 -0.75 4.35 5.02 1z4vA1 LEU 545 HB2 0.07 0.08 0.21 -0.04 1.64 1.96 1z4vA1 LEU 545 HB3 0.13 0.09 -0.02 -0.04 1.64 1.80 1z4vA1 LEU 545 HG 0.15 -0.00 -0.11 -0.04 1.64 1.64 1z4vA1 LEU 545 HD13 0.11 -0.02 -0.01 -0.04 0.93 0.97 1z4vA1 LEU 545 HD23 0.23 0.01 -0.03 -0.04 0.89 1.06 1z4vA1 SER 546 H 0.05 0.59 0.21 -0.55 8.46 8.77 1z4vA1 SER 546 HA -0.49 0.22 0.64 -0.75 4.49 4.11 1z4vA1 SER 546 HB2 -0.25 -0.06 0.02 -0.04 3.95 3.62 1z4vA1 SER 546 HB3 -0.08 -0.03 0.23 -0.04 3.93 4.01 1z4vA1 SER 547 H -0.17 0.57 0.19 -0.55 8.46 8.49 1z4vA1 SER 547 HA -0.03 0.10 0.97 -0.75 4.49 4.77 1z4vA1 SER 547 HB2 -0.02 -0.28 0.03 -0.04 3.95 3.64 1z4vA1 SER 547 HB3 -0.02 -0.01 -0.12 -0.04 3.93 3.74 1z4vA1 SER 548 H -0.02 0.05 0.14 -0.55 8.46 8.08 1z4vA1 SER 548 HA -0.05 0.23 0.71 -0.75 4.49 4.63 1z4vA1 SER 548 HB2 -0.03 -0.00 0.07 -0.04 3.95 3.95 1z4vA1 SER 548 HB3 -0.03 0.01 0.02 -0.04 3.93 3.89 1z4vA1 LEU 549 H -0.02 -0.04 -0.04 -0.55 8.37 7.72 1z4vA1 LEU 549 HA -0.02 0.15 0.71 -0.75 4.35 4.44 1z4vA1 LEU 549 HB2 -0.01 -0.05 0.09 -0.04 1.64 1.62 1z4vA1 LEU 549 HB3 -0.02 -0.10 0.17 -0.04 1.64 1.65 1z4vA1 LEU 549 HG -0.01 0.03 -0.12 -0.04 1.64 1.50 1z4vA1 LEU 549 HD13 -0.01 0.01 -0.00 -0.04 0.93 0.88 1z4vA1 LEU 549 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 1z4vA1 LEU 550 H -0.02 0.07 0.03 -0.55 8.37 7.90 1z4vA1 LEU 550 HA -0.02 0.12 0.76 -0.75 4.35 4.46 1z4vA1 LEU 550 HB2 -0.02 -0.08 0.07 -0.04 1.64 1.57 1z4vA1 LEU 550 HB3 -0.02 0.14 -0.16 -0.04 1.64 1.55 1z4vA1 LEU 550 HG -0.02 0.03 -0.07 -0.04 1.64 1.54 1z4vA1 LEU 550 HD13 -0.01 -0.02 -0.35 -0.04 0.93 0.51 1z4vA1 LEU 550 HD23 -0.02 -0.01 -0.33 -0.04 0.89 0.50 1z4vA1 GLY 551 H -0.02 0.19 0.18 -0.55 8.43 8.24 1z4vA1 GLY 551 HA2 -0.01 0.01 0.24 -0.51 4.01 3.74 1z4vA1 GLY 551 HA3 -0.01 -0.03 0.38 -0.51 4.01 3.84 1z4vA1 GLN 552 H 0.02 0.55 0.19 -0.55 8.47 8.68 1z4vA1 GLN 552 HA -0.12 0.09 0.51 -0.75 4.36 4.08 1z4vA1 GLN 552 HB2 0.20 -0.10 0.12 -0.04 2.15 2.33 1z4vA1 GLN 552 HB3 -0.06 -0.06 0.04 -0.04 2.02 1.90 1z4vA1 GLN 552 HG2 0.02 0.21 -0.15 -0.04 2.40 2.44 1z4vA1 GLN 552 HG3 0.08 -0.14 -0.10 -0.04 2.39 2.19 1z4vA1 GLN 552 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 1z4vA1 GLN 552 HE22 0.04 -0.07 0.04 -0.04 7.69 7.66 1z4vA1 PHE 553 H 0.15 0.06 0.13 -0.55 8.34 8.12 1z4vA1 PHE 553 HA -0.03 0.30 0.96 -0.75 4.62 5.10 1z4vA1 PHE 553 HB2 -0.08 0.08 0.05 -0.04 3.15 3.17 1z4vA1 PHE 553 HB3 -0.05 -0.06 -0.12 -0.04 3.06 2.79 1z4vA1 PHE 553 HD2 -0.03 -0.07 -0.40 -0.04 7.28 6.75 1z4vA1 PHE 553 HE2 -0.01 -0.01 -0.21 -0.04 7.38 7.12 1z4vA1 PHE 553 HZ -0.01 0.01 -0.08 -0.04 7.32 7.19 1z4vA1 GLN 554 H 0.11 0.85 0.27 -0.55 8.47 9.15 1z4vA1 GLN 554 HA -0.03 0.11 0.82 -0.75 4.36 4.50 1z4vA1 GLN 554 HB2 -0.02 0.05 -0.03 -0.04 2.15 2.11 1z4vA1 GLN 554 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.04 1z4vA1 GLN 554 HG2 -0.11 0.07 -0.22 -0.04 2.40 2.10 1z4vA1 GLN 554 HG3 -0.07 -0.01 0.04 -0.04 2.39 2.31 1z4vA1 GLN 554 HE21 -0.08 -0.05 -0.03 -0.04 6.97 6.77 1z4vA1 GLN 554 HE22 -0.14 0.06 -0.08 -0.04 7.69 7.48 1z4vA1 ILE 555 H -0.08 0.22 -0.00 -0.55 8.25 7.83 1z4vA1 ILE 555 HA -0.04 0.15 0.71 -0.75 4.18 4.24 1z4vA1 ILE 555 HB -0.05 0.05 0.01 -0.04 1.89 1.85 1z4vA1 ILE 555 HG12 -0.07 -0.07 -0.12 -0.04 1.49 1.19 1z4vA1 ILE 555 HG13 -0.11 0.04 -0.17 -0.04 1.21 0.94 1z4vA1 ILE 555 HG23 -0.01 -0.01 -0.32 -0.04 0.93 0.55 1z4vA1 ILE 555 HD13 -0.16 -0.01 -0.31 -0.04 0.88 0.36 1z4vA1 VAL 556 H -0.14 0.62 0.32 -0.55 8.24 8.49 1z4vA1 VAL 556 HA -0.40 0.24 0.94 -0.75 4.13 4.17 1z4vA1 VAL 556 HB -0.61 0.00 0.17 -0.04 2.12 1.64 1z4vA1 VAL 556 HG13 -1.18 -0.02 -0.19 -0.04 0.97 -0.46 1z4vA1 VAL 556 HG23 -0.28 0.04 -0.16 -0.04 0.95 0.50 1z4vA1 PRO 557 HA -0.32 0.13 0.57 -0.51 4.44 4.31 1z4vA1 PRO 557 HB2 -0.52 0.03 0.04 -0.04 2.28 1.79 1z4vA1 PRO 557 HB3 -0.95 0.01 -0.03 -0.04 2.02 1.01 1z4vA1 PRO 557 HG2 -0.44 0.07 0.14 -0.04 2.03 1.75 1z4vA1 PRO 557 HG3 -0.92 -0.19 0.11 -0.04 2.03 0.99 1z4vA1 PRO 557 HD2 -0.47 0.10 0.19 -0.04 3.68 3.46 1z4vA1 PRO 557 HD3 -0.58 0.23 0.09 -0.04 3.65 3.35 1z4vA1 PHE 558 H -0.05 0.58 0.05 -0.55 8.34 8.37 1z4vA1 PHE 558 HA -0.12 0.05 0.50 -0.75 4.62 4.30 1z4vA1 PHE 558 HB2 -0.01 0.07 0.17 -0.04 3.15 3.34 1z4vA1 PHE 558 HB3 -0.08 -0.01 -0.00 -0.04 3.06 2.93 1z4vA1 PHE 558 HD2 -0.17 0.08 0.06 -0.04 7.28 7.21 1z4vA1 PHE 558 HE2 -0.49 -0.00 -0.00 -0.04 7.38 6.85 1z4vA1 PHE 558 HZ -1.72 -0.01 -0.02 -0.04 7.32 5.53 1z4vA1 ILE 559 H 0.10 0.24 0.28 -0.55 8.25 8.33 1z4vA1 ILE 559 HA 0.13 0.34 1.02 -0.75 4.18 4.91 1z4vA1 ILE 559 HB 0.02 0.04 -0.18 -0.04 1.89 1.72 1z4vA1 ILE 559 HG12 0.11 -0.03 -0.24 -0.04 1.49 1.29 1z4vA1 ILE 559 HG13 0.11 0.09 -0.02 -0.04 1.21 1.34 1z4vA1 ILE 559 HG23 -0.01 -0.02 0.01 -0.04 0.93 0.87 1z4vA1 ILE 559 HD13 0.16 -0.02 -0.15 -0.04 0.88 0.84 1z4vA1 ARG 560 H 0.14 0.50 0.32 -0.55 8.46 8.87 1z4vA1 ARG 560 HA 0.02 0.13 0.54 -0.75 4.34 4.28 1z4vA1 ARG 560 HB2 -0.01 0.09 -0.06 -0.04 1.90 1.88 1z4vA1 ARG 560 HB3 0.01 -0.03 -0.25 -0.04 1.80 1.49 1z4vA1 ARG 560 HG2 0.15 -0.06 -0.22 -0.04 1.67 1.49 1z4vA1 ARG 560 HG3 0.08 -0.01 -0.32 -0.04 1.67 1.38 1z4vA1 ARG 560 HD2 -0.07 -0.09 -0.12 -0.04 3.22 2.89 1z4vA1 ARG 560 HD3 -0.06 0.42 -0.18 -0.04 3.22 3.37 1z4vA1 GLN 561 H -0.05 0.19 0.17 -0.55 8.47 8.24 1z4vA1 GLN 561 HA -0.31 0.30 1.15 -0.75 4.36 4.74 1z4vA1 GLN 561 HB2 -0.40 -0.01 -0.02 -0.04 2.15 1.68 1z4vA1 GLN 561 HB3 -0.13 -0.06 0.09 -0.04 2.02 1.88 1z4vA1 GLN 561 HG2 -0.16 -0.04 -0.50 -0.04 2.40 1.66 1z4vA1 GLN 561 HG3 -0.41 0.18 0.04 -0.04 2.39 2.15 1z4vA1 GLN 561 HE21 -0.06 0.03 -0.02 -0.04 6.97 6.88 1z4vA1 GLN 561 HE22 -0.11 -0.01 0.01 -0.04 7.69 7.55 1z4vA1 VAL 562 H -0.15 0.65 0.19 -0.55 8.24 8.39 1z4vA1 VAL 562 HA -0.03 0.19 0.80 -0.75 4.13 4.32 1z4vA1 VAL 562 HB 0.08 -0.04 0.07 -0.04 2.12 2.19 1z4vA1 VAL 562 HG13 0.01 -0.00 -0.21 -0.04 0.97 0.72 1z4vA1 VAL 562 HG23 0.04 -0.01 -0.23 -0.04 0.95 0.71 1z4vA1 THR 563 H -0.06 0.57 0.13 -0.55 8.28 8.37 1z4vA1 THR 563 HA -0.04 0.07 0.65 -0.75 4.39 4.32 1z4vA1 THR 563 HB -0.05 -0.02 -0.06 -0.04 4.32 4.15 1z4vA1 THR 563 HG23 -0.03 0.02 -0.18 -0.04 1.22 0.98 1z4vA1 LEU 564 H -0.01 0.17 0.17 -0.55 8.37 8.15 1z4vA1 LEU 564 HA -0.20 0.18 0.65 -0.75 4.35 4.23 1z4vA1 LEU 564 HB2 0.05 0.01 0.11 -0.04 1.64 1.76 1z4vA1 LEU 564 HB3 0.03 -0.01 0.19 -0.04 1.64 1.81 1z4vA1 LEU 564 HG -0.22 0.01 -0.05 -0.04 1.64 1.35 1z4vA1 LEU 564 HD13 0.18 -0.02 0.00 -0.04 0.93 1.05 1z4vA1 LEU 564 HD23 -0.04 0.01 -0.13 -0.04 0.89 0.69 1z4vA1 SER 565 H -0.09 1.00 0.27 -0.55 8.46 9.09 1z4vA1 SER 565 HA -0.04 -0.02 0.16 -0.75 4.49 3.84 1z4vA1 SER 565 HB2 -0.02 0.32 0.61 -0.04 3.95 4.82 1z4vA1 SER 565 HB3 -0.03 -0.05 -0.13 -0.04 3.93 3.68