============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. TYR 3 0.840 -16.922 -42.008 36.423 -99.200 -91.000 TYR 9 0.840 -22.544 -30.569 35.651 -99.200 -91.000 PHE 12 1.000 -20.385 -28.955 22.182 -99.200 -91.000 TYR 13 0.840 -13.891 -22.765 21.879 -99.200 -91.000 TYR 21 0.840 -19.501 -14.118 8.525 -99.200 -91.000 TYR 23 0.840 -26.761 -22.344 3.837 -99.200 -91.000 TYR 24 0.840 -27.277 -19.987 8.945 -99.200 -91.000 TYR 36 0.840 -26.322 -18.340 21.727 -99.200 -91.000 PHE 46 1.000 -25.791 -36.526 24.644 -99.200 -91.000 HIS 52 0.900 -26.291 -28.371 31.004 -99.200 -91.000 TRP 61 1.040 -12.855 -19.835 13.039 -99.200 -91.000 TRP6 61 1.020 -12.015 -22.028 12.563 -99.200 -91.000 PHE 67 1.000 -9.619 -26.780 11.009 -99.200 -91.000 PHE 80 1.000 -12.719 -28.966 15.493 -99.200 -91.000 TRP 83 1.040 -6.909 -24.520 14.928 -99.200 -91.000 TRP6 83 1.020 -8.730 -23.797 16.233 -99.200 -91.000 PHE 105 1.000 -18.250 -32.644 6.211 -99.200 -91.000 TYR 114 0.840 -10.617 -38.667 16.001 -99.200 -91.000 TYR 131 0.840 -27.919 -32.542 7.889 -99.200 -91.000 HIS 144 0.900 -25.162 -40.735 14.823 -99.200 -91.000 HIS 148 0.900 -20.821 -42.452 16.149 -99.200 -91.000 HIS 153 0.900 -18.598 -48.650 18.675 -99.200 -91.000 HIS 154 0.900 -23.006 -45.537 13.019 -99.200 -91.000 PHE 177 1.000 -37.920 -35.506 18.879 -99.200 -91.000 PHE 179 1.000 -28.327 -40.780 23.124 -99.200 -91.000 TYR 187 0.840 -23.333 -42.053 28.949 -99.200 -91.000 TYR 190 0.840 -16.282 -43.139 27.006 -99.200 -91.000 TYR 217 0.840 -34.569 -30.622 34.476 -99.200 -91.000 PHE 218 1.000 -25.042 -25.429 34.614 -99.200 -91.000 PHE 245 1.000 -32.748 -20.030 45.874 -99.200 -91.000 HIS 282 0.900 -39.135 -30.953 73.180 -99.200 -91.000 TYR 290 0.840 -38.704 -37.532 79.559 -99.200 -91.000 TYR 292 0.840 -34.168 -43.903 71.145 -99.200 -91.000 HIS 310 0.900 -61.199 -54.056 74.857 -99.200 -91.000 PHE 311 1.000 -55.177 -56.401 77.526 -99.200 -91.000 PHE 319 1.000 -43.871 -52.366 85.193 -99.200 -91.000 PHE 330 1.000 -36.485 -61.703 82.096 -99.200 -91.000 TYR 352 0.840 -44.236 -57.643 85.306 -99.200 -91.000 TYR 396 0.840 -32.345 -39.836 74.823 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k7nA1 ASP 198 HA 0.02 -0.06 0.15 -0.75 4.63 3.99 3k7nA1 ASP 198 HB2 0.02 -0.02 0.03 -0.04 2.71 2.69 3k7nA1 ASP 198 HB3 0.05 0.02 -0.10 -0.04 2.70 2.63 3k7nA1 ARG 199 H 0.04 0.22 0.05 -0.55 8.46 8.22 3k7nA1 ARG 199 HA 0.13 0.14 0.74 -0.75 4.34 4.60 3k7nA1 ARG 199 HB2 0.01 0.07 -0.21 -0.04 1.90 1.73 3k7nA1 ARG 199 HB3 0.04 -0.36 -0.31 -0.04 1.80 1.12 3k7nA1 ARG 199 HG2 0.02 -0.05 -0.30 -0.04 1.67 1.30 3k7nA1 ARG 199 HG3 0.02 -0.01 -0.13 -0.04 1.67 1.50 3k7nA1 ARG 199 HD2 0.02 -0.10 -0.08 -0.04 3.22 3.02 3k7nA1 ARG 199 HD3 0.03 0.54 -0.36 -0.04 3.22 3.38 3k7nA1 TYR 200 H -0.35 0.10 0.07 -0.55 8.29 7.56 3k7nA1 TYR 200 HA -0.04 0.15 0.24 -0.75 4.56 4.15 3k7nA1 TYR 200 HB2 -0.06 0.07 0.18 -0.04 3.06 3.21 3k7nA1 TYR 200 HB3 -0.09 0.06 0.14 -0.04 2.98 3.06 3k7nA1 TYR 200 HD2 -0.07 -0.02 -0.07 -0.04 7.15 6.95 3k7nA1 TYR 200 HE2 -0.07 0.02 -0.07 -0.04 6.85 6.69 3k7nA1 LEU 201 H 0.03 0.01 0.22 -0.55 8.37 8.08 3k7nA1 LEU 201 HA 0.10 0.10 0.25 -0.75 4.35 4.04 3k7nA1 LEU 201 HB2 0.09 0.04 0.26 -0.04 1.64 1.98 3k7nA1 LEU 201 HB3 0.03 0.03 0.09 -0.04 1.64 1.75 3k7nA1 LEU 201 HG -0.02 0.02 0.15 -0.04 1.64 1.74 3k7nA1 LEU 201 HD13 -0.06 0.02 0.09 -0.04 0.93 0.94 3k7nA1 LEU 201 HD23 -0.00 -0.01 -0.08 -0.04 0.89 0.76 3k7nA1 GLN 202 H 0.02 0.12 0.04 -0.55 8.47 8.11 3k7nA1 GLN 202 HA 0.01 0.11 0.41 -0.75 4.36 4.14 3k7nA1 GLN 202 HB2 0.02 -0.05 0.10 -0.04 2.15 2.18 3k7nA1 GLN 202 HB3 0.01 0.25 -0.19 -0.04 2.02 2.05 3k7nA1 GLN 202 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 3k7nA1 GLN 202 HG3 0.01 0.04 0.08 -0.04 2.39 2.48 3k7nA1 GLN 202 HE21 0.01 0.00 -0.02 -0.04 6.97 6.92 3k7nA1 GLN 202 HE22 0.01 0.00 0.00 -0.04 7.69 7.66 3k7nA1 ASP 203 H -0.01 0.79 0.64 -0.55 8.40 9.27 3k7nA1 ASP 203 HA -0.01 0.03 0.93 -0.75 4.63 4.82 3k7nA1 ASP 203 HB2 -0.08 0.19 0.16 -0.04 2.71 2.94 3k7nA1 ASP 203 HB3 -0.04 0.11 0.03 -0.04 2.70 2.76 3k7nA1 LYS 204 H -0.03 0.03 0.06 -0.55 8.42 7.94 3k7nA1 LYS 204 HA -0.11 0.16 0.57 -0.75 4.32 4.18 3k7nA1 LYS 204 HB2 -0.04 -0.06 0.10 -0.04 1.87 1.83 3k7nA1 LYS 204 HB3 -0.07 -0.05 0.06 -0.04 1.79 1.69 3k7nA1 LYS 204 HG2 -0.68 0.12 -0.19 -0.04 1.46 0.66 3k7nA1 LYS 204 HG3 -0.17 -0.01 -0.08 -0.04 1.46 1.16 3k7nA1 LYS 204 HD2 0.02 -0.04 -0.02 -0.04 1.69 1.61 3k7nA1 LYS 204 HD3 0.11 -0.05 -0.04 -0.04 1.68 1.66 3k7nA1 LYS 204 HE2 0.16 -0.03 -0.10 -0.04 2.99 2.98 3k7nA1 LYS 204 HE3 0.02 -0.00 -0.14 -0.04 2.99 2.83 3k7nA1 LYS 205 H -0.19 0.69 0.38 -0.55 8.42 8.75 3k7nA1 LYS 205 HA -0.11 0.26 0.93 -0.75 4.32 4.65 3k7nA1 LYS 205 HB2 -0.00 0.00 0.15 -0.04 1.87 1.97 3k7nA1 LYS 205 HB3 0.01 -0.09 0.11 -0.04 1.79 1.78 3k7nA1 LYS 205 HG2 0.01 -0.05 -0.10 -0.04 1.46 1.28 3k7nA1 LYS 205 HG3 -0.04 0.08 -0.27 -0.04 1.46 1.19 3k7nA1 LYS 205 HD2 0.12 -0.10 -0.06 -0.04 1.69 1.61 3k7nA1 LYS 205 HD3 0.06 -0.07 -0.10 -0.04 1.68 1.53 3k7nA1 LYS 205 HE2 0.06 0.00 0.04 -0.04 2.99 3.05 3k7nA1 LYS 205 HE3 0.20 -0.12 -0.05 -0.04 2.99 2.97 3k7nA1 TYR 206 H 0.12 0.84 0.29 -0.55 8.29 8.99 3k7nA1 TYR 206 HA 0.05 0.17 1.05 -0.75 4.56 5.07 3k7nA1 TYR 206 HB2 0.06 0.20 -0.07 -0.04 3.06 3.21 3k7nA1 TYR 206 HB3 0.06 -0.10 -0.08 -0.04 2.98 2.82 3k7nA1 TYR 206 HD2 0.10 0.04 -0.31 -0.04 7.15 6.95 3k7nA1 TYR 206 HE2 0.22 -0.00 -0.14 -0.04 6.85 6.89 3k7nA1 ILE 207 H 0.05 0.73 0.34 -0.55 8.25 8.83 3k7nA1 ILE 207 HA 0.08 0.16 0.92 -0.75 4.18 4.59 3k7nA1 ILE 207 HB -0.09 -0.07 0.06 -0.04 1.89 1.74 3k7nA1 ILE 207 HG12 -0.08 -0.02 -0.17 -0.04 1.49 1.18 3k7nA1 ILE 207 HG13 0.01 0.08 -0.24 -0.04 1.21 1.02 3k7nA1 ILE 207 HG23 0.11 -0.02 -0.29 -0.04 0.93 0.70 3k7nA1 ILE 207 HD13 -0.14 -0.02 -0.29 -0.04 0.88 0.40 3k7nA1 GLU 208 H 0.10 0.23 0.14 -0.55 8.60 8.53 3k7nA1 GLU 208 HA 0.09 0.22 0.79 -0.75 4.29 4.64 3k7nA1 GLU 208 HB2 0.09 -0.14 0.24 -0.04 2.09 2.23 3k7nA1 GLU 208 HB3 0.09 0.10 0.08 -0.04 1.99 2.21 3k7nA1 GLU 208 HG2 0.05 0.02 -0.02 -0.04 2.34 2.35 3k7nA1 GLU 208 HG3 0.07 0.06 -0.06 -0.04 2.34 2.37 3k7nA1 PHE 209 H 0.21 0.79 0.34 -0.55 8.34 9.13 3k7nA1 PHE 209 HA 0.08 0.28 0.57 -0.75 4.62 4.80 3k7nA1 PHE 209 HB2 -0.00 0.02 -0.18 -0.04 3.15 2.94 3k7nA1 PHE 209 HB3 -0.00 -0.05 -0.16 -0.04 3.06 2.81 3k7nA1 PHE 209 HD2 0.03 -0.02 -0.26 -0.04 7.28 6.99 3k7nA1 PHE 209 HE2 0.05 -0.02 -0.24 -0.04 7.38 7.13 3k7nA1 PHE 209 HZ 0.07 -0.02 -0.18 -0.04 7.32 7.14 3k7nA1 TYR 210 H -0.14 0.58 0.43 -0.55 8.29 8.61 3k7nA1 TYR 210 HA -0.07 0.17 0.99 -0.75 4.56 4.90 3k7nA1 TYR 210 HB2 -0.01 0.08 -0.11 -0.04 3.06 2.99 3k7nA1 TYR 210 HB3 -0.03 -0.06 0.07 -0.04 2.98 2.92 3k7nA1 TYR 210 HD2 0.06 0.02 -0.34 -0.04 7.15 6.84 3k7nA1 TYR 210 HE2 0.14 -0.01 -0.14 -0.04 6.85 6.80 3k7nA1 VAL 211 H -0.38 0.70 0.27 -0.55 8.24 8.28 3k7nA1 VAL 211 HA -0.18 0.24 1.02 -0.75 4.13 4.47 3k7nA1 VAL 211 HB -0.15 0.01 0.15 -0.04 2.12 2.09 3k7nA1 VAL 211 HG13 -0.13 -0.02 -0.21 -0.04 0.97 0.57 3k7nA1 VAL 211 HG23 -0.14 -0.01 -0.17 -0.04 0.95 0.60 3k7nA1 ILE 212 H -0.13 0.62 0.36 -0.55 8.25 8.55 3k7nA1 ILE 212 HA -0.37 0.19 0.87 -0.75 4.18 4.11 3k7nA1 ILE 212 HB -0.56 -0.10 0.14 -0.04 1.89 1.33 3k7nA1 ILE 212 HG12 0.21 0.04 -0.20 -0.04 1.49 1.50 3k7nA1 ILE 212 HG13 0.16 -0.01 -0.11 -0.04 1.21 1.21 3k7nA1 ILE 212 HG23 -2.15 -0.03 -0.20 -0.04 0.93 -1.49 3k7nA1 ILE 212 HD13 0.42 0.03 -0.14 -0.04 0.88 1.14 3k7nA1 VAL 213 H -0.41 0.83 0.32 -0.55 8.24 8.43 3k7nA1 VAL 213 HA -0.27 0.21 0.95 -0.75 4.13 4.27 3k7nA1 VAL 213 HB -0.18 -0.04 0.24 -0.04 2.12 2.10 3k7nA1 VAL 213 HG13 -0.12 0.01 -0.09 -0.04 0.97 0.73 3k7nA1 VAL 213 HG23 -0.19 0.02 -0.10 -0.04 0.95 0.64 3k7nA1 ASP 214 H -0.25 0.59 0.25 -0.55 8.40 8.44 3k7nA1 ASP 214 HA -0.16 0.15 0.50 -0.75 4.63 4.37 3k7nA1 ASP 214 HB2 0.00 -0.03 0.20 -0.04 2.71 2.85 3k7nA1 ASP 214 HB3 -0.26 0.13 0.08 -0.04 2.70 2.61 3k7nA1 ASN 215 H 0.13 0.12 0.15 -0.55 8.53 8.38 3k7nA1 ASN 215 HA 0.12 0.31 0.46 -0.75 4.76 4.90 3k7nA1 ASN 215 HB2 0.07 0.02 -0.10 -0.04 2.88 2.82 3k7nA1 ASN 215 HB3 0.04 -0.10 0.03 -0.04 2.79 2.71 3k7nA1 ASN 215 HD21 0.08 0.14 -0.28 -0.04 7.03 6.93 3k7nA1 ASN 215 HD22 0.01 0.33 -0.26 -0.04 7.74 7.78 3k7nA1 ARG 216 H 0.01 0.03 -0.09 -0.55 8.46 7.86 3k7nA1 ARG 216 HA 0.05 0.18 0.50 -0.75 4.34 4.31 3k7nA1 ARG 216 HB2 -0.05 -0.26 -0.01 -0.04 1.90 1.54 3k7nA1 ARG 216 HB3 -0.04 0.20 -0.29 -0.04 1.80 1.64 3k7nA1 ARG 216 HG2 -0.01 0.11 -0.03 -0.04 1.67 1.70 3k7nA1 ARG 216 HG3 -0.02 -0.06 -0.01 -0.04 1.67 1.54 3k7nA1 ARG 216 HD2 -0.09 -0.13 -0.11 -0.04 3.22 2.85 3k7nA1 ARG 216 HD3 -0.07 0.12 -0.18 -0.04 3.22 3.05 3k7nA1 MET 217 H 0.01 -0.03 -0.29 -0.55 8.47 7.61 3k7nA1 MET 217 HA 0.16 0.16 0.48 -0.75 4.52 4.57 3k7nA1 MET 217 HB2 -0.04 -0.19 -0.13 -0.04 2.15 1.76 3k7nA1 MET 217 HB3 -0.04 0.12 -0.01 -0.04 2.03 2.07 3k7nA1 MET 217 HG2 -0.10 0.03 -0.23 -0.04 2.63 2.29 3k7nA1 MET 217 HG3 0.08 0.06 -0.08 -0.04 2.56 2.58 3k7nA1 MET 217 HE3 -0.33 0.02 -0.08 -0.04 2.10 1.67 3k7nA1 TYR 218 H 0.16 0.43 -0.22 -0.55 8.29 8.11 3k7nA1 TYR 218 HA 0.03 0.01 0.28 -0.75 4.56 4.13 3k7nA1 TYR 218 HB2 0.01 -0.02 -0.13 -0.04 3.06 2.88 3k7nA1 TYR 218 HB3 0.03 0.14 0.04 -0.04 2.98 3.16 3k7nA1 TYR 218 HD2 0.02 0.01 -0.16 -0.04 7.15 6.98 3k7nA1 TYR 218 HE2 0.02 0.04 -0.05 -0.04 6.85 6.82 3k7nA1 ARG 219 H 0.17 0.52 -0.24 -0.55 8.46 8.35 3k7nA1 ARG 219 HA -0.07 0.01 0.50 -0.75 4.34 4.02 3k7nA1 ARG 219 HB2 0.08 0.03 0.12 -0.04 1.90 2.08 3k7nA1 ARG 219 HB3 0.04 -0.01 -0.02 -0.04 1.80 1.76 3k7nA1 ARG 219 HG2 0.06 -0.00 0.01 -0.04 1.67 1.70 3k7nA1 ARG 219 HG3 0.17 0.05 0.01 -0.04 1.67 1.86 3k7nA1 ARG 219 HD2 0.07 -0.06 -0.10 -0.04 3.22 3.08 3k7nA1 ARG 219 HD3 0.04 -0.02 -0.03 -0.04 3.22 3.18 3k7nA1 TYR 220 H 0.19 0.59 -0.06 -0.55 8.29 8.47 3k7nA1 TYR 220 HA -0.04 0.03 0.45 -0.75 4.56 4.24 3k7nA1 TYR 220 HB2 0.01 0.01 0.13 -0.04 3.06 3.18 3k7nA1 TYR 220 HB3 0.12 0.03 0.16 -0.04 2.98 3.24 3k7nA1 TYR 220 HD2 0.12 -0.02 -0.02 -0.04 7.15 7.20 3k7nA1 TYR 220 HE2 -0.01 -0.03 -0.05 -0.04 6.85 6.72 3k7nA1 TYR 221 H 0.19 0.44 -0.41 -0.55 8.29 7.96 3k7nA1 TYR 221 HA -0.26 0.13 0.70 -0.75 4.56 4.37 3k7nA1 TYR 221 HB2 -0.08 0.09 0.04 -0.04 3.06 3.08 3k7nA1 TYR 221 HB3 -0.12 -0.09 0.13 -0.04 2.98 2.86 3k7nA1 TYR 221 HD2 -0.01 -0.01 -0.15 -0.04 7.15 6.93 3k7nA1 TYR 221 HE2 0.09 0.01 -0.09 -0.04 6.85 6.81 3k7nA1 ASN 222 H -0.16 0.50 -0.56 -0.55 8.53 7.76 3k7nA1 ASN 222 HA -0.15 0.06 0.34 -0.75 4.76 4.25 3k7nA1 ASN 222 HB2 -0.16 0.05 -0.29 -0.04 2.88 2.43 3k7nA1 ASN 222 HB3 -0.13 -0.04 0.12 -0.04 2.79 2.71 3k7nA1 ASN 222 HD21 -0.27 0.00 -0.02 -0.04 7.03 6.71 3k7nA1 ASN 222 HD22 -0.24 -0.04 -0.11 -0.04 7.74 7.31 3k7nA1 ASN 223 H -0.39 0.46 -0.19 -0.55 8.53 7.86 3k7nA1 ASN 223 HA -1.46 -0.01 0.19 -0.75 4.76 2.72 3k7nA1 ASN 223 HB2 -0.17 0.20 -0.05 -0.04 2.88 2.82 3k7nA1 ASN 223 HB3 -0.19 -0.07 0.18 -0.04 2.79 2.67 3k7nA1 ASN 223 HD21 -0.03 -0.02 -0.04 -0.04 7.03 6.90 3k7nA1 ASN 223 HD22 -0.04 0.01 -0.06 -0.04 7.74 7.61 3k7nA1 ASP 224 H -0.13 0.52 -0.37 -0.55 8.40 7.87 3k7nA1 ASP 224 HA -0.03 0.12 0.52 -0.75 4.63 4.49 3k7nA1 ASP 224 HB2 -0.06 0.22 0.07 -0.04 2.71 2.90 3k7nA1 ASP 224 HB3 0.03 -0.09 0.23 -0.04 2.70 2.82 3k7nA1 LYS 225 H 0.07 0.34 0.18 -0.55 8.42 8.45 3k7nA1 LYS 225 HA 0.07 0.02 0.37 -0.75 4.32 4.02 3k7nA1 LYS 225 HB2 0.06 0.07 0.14 -0.04 1.87 2.10 3k7nA1 LYS 225 HB3 0.05 -0.01 0.01 -0.04 1.79 1.80 3k7nA1 LYS 225 HG2 0.25 -0.06 -0.04 -0.04 1.46 1.57 3k7nA1 LYS 225 HG3 0.21 0.13 0.07 -0.04 1.46 1.82 3k7nA1 LYS 225 HD2 0.06 0.03 0.02 -0.04 1.69 1.76 3k7nA1 LYS 225 HD3 0.05 -0.05 0.01 -0.04 1.68 1.65 3k7nA1 LYS 225 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 3k7nA1 LYS 225 HE3 0.12 0.06 0.04 -0.04 2.99 3.16 3k7nA1 PRO 226 HA 0.01 0.08 0.44 -0.51 4.44 4.45 3k7nA1 PRO 226 HB2 0.01 0.03 -0.00 -0.04 2.28 2.28 3k7nA1 PRO 226 HB3 0.02 0.07 0.07 -0.04 2.02 2.14 3k7nA1 PRO 226 HG2 0.02 0.08 0.06 -0.04 2.03 2.15 3k7nA1 PRO 226 HG3 0.03 0.07 0.07 -0.04 2.03 2.15 3k7nA1 PRO 226 HD2 0.02 0.08 0.04 -0.04 3.68 3.78 3k7nA1 PRO 226 HD3 0.04 0.09 0.20 -0.04 3.65 3.93 3k7nA1 ALA 227 H 0.02 0.22 -0.49 -0.55 8.40 7.61 3k7nA1 ALA 227 HA 0.02 0.05 0.37 -0.75 4.34 4.01 3k7nA1 ALA 227 HB3 0.08 0.05 0.07 -0.04 1.41 1.57 3k7nA1 ILE 228 H -0.01 0.50 -0.01 -0.55 8.25 8.18 3k7nA1 ILE 228 HA -0.32 0.03 0.43 -0.75 4.18 3.57 3k7nA1 ILE 228 HB -0.06 0.06 0.15 -0.04 1.89 2.01 3k7nA1 ILE 228 HG12 -0.35 -0.04 -0.05 -0.04 1.49 1.01 3k7nA1 ILE 228 HG13 0.01 0.22 0.04 -0.04 1.21 1.45 3k7nA1 ILE 228 HG23 -0.20 -0.03 -0.18 -0.04 0.93 0.49 3k7nA1 ILE 228 HD13 0.09 -0.03 -0.19 -0.04 0.88 0.71 3k7nA1 LYS 229 H -0.13 0.62 -0.10 -0.55 8.42 8.26 3k7nA1 LYS 229 HA -0.44 -0.00 0.29 -0.75 4.32 3.41 3k7nA1 LYS 229 HB2 -0.14 0.08 0.10 -0.04 1.87 1.87 3k7nA1 LYS 229 HB3 -0.49 0.02 -0.06 -0.04 1.79 1.21 3k7nA1 LYS 229 HG2 -0.14 -0.02 -0.04 -0.04 1.46 1.22 3k7nA1 LYS 229 HG3 -0.10 0.01 -0.01 -0.04 1.46 1.32 3k7nA1 LYS 229 HD2 0.01 -0.03 -0.11 -0.04 1.69 1.52 3k7nA1 LYS 229 HD3 0.08 0.05 -0.04 -0.04 1.68 1.73 3k7nA1 LYS 229 HE2 0.03 0.04 -0.04 -0.04 2.99 2.97 3k7nA1 LYS 229 HE3 0.00 -0.06 -0.06 -0.04 2.99 2.83 3k7nA1 ILE 230 H -0.13 0.57 -0.04 -0.55 8.25 8.10 3k7nA1 ILE 230 HA 0.03 0.04 0.51 -0.75 4.18 4.00 3k7nA1 ILE 230 HB 0.01 0.13 0.17 -0.04 1.89 2.16 3k7nA1 ILE 230 HG12 0.05 -0.01 0.02 -0.04 1.49 1.50 3k7nA1 ILE 230 HG13 0.07 -0.05 0.04 -0.04 1.21 1.23 3k7nA1 ILE 230 HG23 0.01 0.02 -0.03 -0.04 0.93 0.88 3k7nA1 ILE 230 HD13 0.14 0.00 0.03 -0.04 0.88 1.02 3k7nA1 LYS 231 H -0.12 0.49 -0.32 -0.55 8.42 7.92 3k7nA1 LYS 231 HA -0.02 -0.03 0.36 -0.75 4.32 3.87 3k7nA1 LYS 231 HB2 -0.02 0.07 0.12 -0.04 1.87 2.00 3k7nA1 LYS 231 HB3 -0.19 0.13 0.13 -0.04 1.79 1.82 3k7nA1 LYS 231 HG2 -0.07 -0.06 -0.16 -0.04 1.46 1.13 3k7nA1 LYS 231 HG3 -0.01 -0.06 0.04 -0.04 1.46 1.40 3k7nA1 LYS 231 HD2 0.09 0.03 -0.03 -0.04 1.69 1.74 3k7nA1 LYS 231 HD3 -0.14 -0.03 -0.07 -0.04 1.68 1.40 3k7nA1 LYS 231 HE2 0.08 0.03 -0.08 -0.04 2.99 2.98 3k7nA1 LYS 231 HE3 -0.02 -0.12 -0.10 -0.04 2.99 2.72 3k7nA1 VAL 232 H -0.23 0.51 -0.12 -0.55 8.24 7.84 3k7nA1 VAL 232 HA -0.06 -0.02 0.36 -0.75 4.13 3.66 3k7nA1 VAL 232 HB -0.28 0.11 0.10 -0.04 2.12 2.01 3k7nA1 VAL 232 HG13 0.02 -0.01 -0.16 -0.04 0.97 0.78 3k7nA1 VAL 232 HG23 -0.16 0.03 -0.03 -0.04 0.95 0.74 3k7nA1 TYR 233 H -0.35 0.68 -0.04 -0.55 8.29 8.04 3k7nA1 TYR 233 HA 0.01 0.00 0.49 -0.75 4.56 4.31 3k7nA1 TYR 233 HB2 0.01 0.07 0.13 -0.04 3.06 3.23 3k7nA1 TYR 233 HB3 0.02 0.01 0.04 -0.04 2.98 3.00 3k7nA1 TYR 233 HD2 0.00 -0.07 -0.05 -0.04 7.15 6.99 3k7nA1 TYR 233 HE2 -0.01 -0.04 -0.11 -0.04 6.85 6.65 3k7nA1 GLU 234 H 0.07 0.50 -0.28 -0.55 8.60 8.34 3k7nA1 GLU 234 HA 0.08 0.04 0.33 -0.75 4.29 3.98 3k7nA1 GLU 234 HB2 0.03 0.09 0.18 -0.04 2.09 2.35 3k7nA1 GLU 234 HB3 0.04 -0.09 0.07 -0.04 1.99 1.97 3k7nA1 GLU 234 HG2 0.08 0.08 0.06 -0.04 2.34 2.52 3k7nA1 GLU 234 HG3 0.04 -0.04 0.02 -0.04 2.34 2.32 3k7nA1 MET 235 H 0.03 0.49 -0.19 -0.55 8.47 8.25 3k7nA1 MET 235 HA 0.02 -0.01 0.32 -0.75 4.52 4.09 3k7nA1 MET 235 HB2 0.02 0.11 0.15 -0.04 2.15 2.39 3k7nA1 MET 235 HB3 0.02 -0.06 -0.05 -0.04 2.03 1.89 3k7nA1 MET 235 HG2 -0.01 -0.11 0.01 -0.04 2.63 2.48 3k7nA1 MET 235 HG3 -0.01 0.28 0.07 -0.04 2.56 2.85 3k7nA1 MET 235 HE3 -0.05 0.01 -0.15 -0.04 2.10 1.88 3k7nA1 ILE 236 H 0.07 0.67 -0.09 -0.55 8.25 8.36 3k7nA1 ILE 236 HA 0.03 -0.02 0.38 -0.75 4.18 3.81 3k7nA1 ILE 236 HB 0.09 0.16 0.12 -0.04 1.89 2.21 3k7nA1 ILE 236 HG12 0.12 0.27 0.04 -0.04 1.49 1.88 3k7nA1 ILE 236 HG13 0.16 -0.06 -0.05 -0.04 1.21 1.23 3k7nA1 ILE 236 HG23 -0.03 -0.03 -0.11 -0.04 0.93 0.72 3k7nA1 ILE 236 HD13 0.22 -0.03 -0.10 -0.04 0.88 0.93 3k7nA1 ASN 237 H 0.06 0.44 -0.32 -0.55 8.53 8.16 3k7nA1 ASN 237 HA 0.05 0.05 0.41 -0.75 4.76 4.52 3k7nA1 ASN 237 HB2 0.07 0.10 0.08 -0.04 2.88 3.09 3k7nA1 ASN 237 HB3 0.06 0.05 0.03 -0.04 2.79 2.90 3k7nA1 ASN 237 HD21 0.07 -0.02 -0.10 -0.04 7.03 6.95 3k7nA1 ASN 237 HD22 0.06 -0.00 -0.10 -0.04 7.74 7.66 3k7nA1 ALA 238 H 0.05 0.40 -0.21 -0.55 8.40 8.09 3k7nA1 ALA 238 HA 0.06 0.02 0.55 -0.75 4.34 4.22 3k7nA1 ALA 238 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3k7nA1 VAL 239 H 0.03 0.62 -0.01 -0.55 8.24 8.33 3k7nA1 VAL 239 HA 0.03 0.02 0.60 -0.75 4.13 4.02 3k7nA1 VAL 239 HB -0.00 0.13 0.13 -0.04 2.12 2.34 3k7nA1 VAL 239 HG13 0.12 -0.02 -0.18 -0.04 0.97 0.85 3k7nA1 VAL 239 HG23 0.03 0.07 -0.01 -0.04 0.95 1.00 3k7nA1 ASN 240 H 0.03 0.52 -0.14 -0.55 8.53 8.39 3k7nA1 ASN 240 HA 0.09 0.03 0.52 -0.75 4.76 4.65 3k7nA1 ASN 240 HB2 0.06 0.10 0.19 -0.04 2.88 3.18 3k7nA1 ASN 240 HB3 0.13 0.03 -0.00 -0.04 2.79 2.90 3k7nA1 ASN 240 HD21 -0.49 0.40 0.14 -0.04 7.03 7.04 3k7nA1 ASN 240 HD22 -0.06 -0.03 0.02 -0.04 7.74 7.63 3k7nA1 THR 241 H 0.08 0.45 -0.13 -0.55 8.28 8.13 3k7nA1 THR 241 HA 0.10 0.03 0.58 -0.75 4.39 4.34 3k7nA1 THR 241 HB 0.09 0.10 0.18 -0.04 4.32 4.64 3k7nA1 THR 241 HG23 0.09 -0.02 -0.02 -0.04 1.22 1.23 3k7nA1 LYS 242 H 0.04 0.39 -0.18 -0.55 8.42 8.12 3k7nA1 LYS 242 HA 0.02 0.11 0.54 -0.75 4.32 4.23 3k7nA1 LYS 242 HB2 -0.20 0.05 0.06 -0.04 1.87 1.73 3k7nA1 LYS 242 HB3 -0.23 -0.13 -0.04 -0.04 1.79 1.35 3k7nA1 LYS 242 HG2 -0.05 -0.03 0.06 -0.04 1.46 1.41 3k7nA1 LYS 242 HG3 -0.02 0.27 0.14 -0.04 1.46 1.81 3k7nA1 LYS 242 HD2 -0.15 -0.04 -0.02 -0.04 1.69 1.43 3k7nA1 LYS 242 HD3 -0.26 -0.02 -0.02 -0.04 1.68 1.33 3k7nA1 LYS 242 HE2 -0.08 -0.00 -0.25 -0.04 2.99 2.62 3k7nA1 LYS 242 HE3 -0.17 -0.14 -0.25 -0.04 2.99 2.39 3k7nA1 PHE 243 H 0.16 0.50 -0.15 -0.55 8.34 8.30 3k7nA1 PHE 243 HA 0.06 0.03 0.61 -0.75 4.62 4.57 3k7nA1 PHE 243 HB2 -0.03 0.08 0.09 -0.04 3.15 3.24 3k7nA1 PHE 243 HB3 -0.07 0.06 0.02 -0.04 3.06 3.04 3k7nA1 PHE 243 HD2 -0.18 0.05 -0.07 -0.04 7.28 7.04 3k7nA1 PHE 243 HE2 -0.21 -0.03 -0.08 -0.04 7.38 7.03 3k7nA1 PHE 243 HZ 0.05 -0.01 -0.23 -0.04 7.32 7.08 3k7nA1 ARG 244 H 0.10 0.32 -0.39 -0.55 8.46 7.94 3k7nA1 ARG 244 HA 0.02 0.01 0.33 -0.75 4.34 3.95 3k7nA1 ARG 244 HB2 0.03 0.15 0.19 -0.04 1.90 2.23 3k7nA1 ARG 244 HB3 -0.01 0.04 0.09 -0.04 1.80 1.89 3k7nA1 ARG 244 HG2 -0.18 -0.05 -0.12 -0.04 1.67 1.28 3k7nA1 ARG 244 HG3 -0.17 -0.02 0.03 -0.04 1.67 1.46 3k7nA1 ARG 244 HD2 -0.09 -0.01 0.01 -0.04 3.22 3.08 3k7nA1 ARG 244 HD3 -0.82 -0.07 -0.06 -0.04 3.22 2.24 3k7nA1 PRO 245 HA -0.01 0.05 0.55 -0.51 4.44 4.52 3k7nA1 PRO 245 HB2 0.01 -0.01 -0.02 -0.04 2.28 2.22 3k7nA1 PRO 245 HB3 0.02 -0.03 0.12 -0.04 2.02 2.09 3k7nA1 PRO 245 HG2 0.06 0.01 0.11 -0.04 2.03 2.17 3k7nA1 PRO 245 HG3 0.03 -0.01 0.09 -0.04 2.03 2.09 3k7nA1 PRO 245 HD2 0.05 0.32 -0.21 -0.04 3.68 3.80 3k7nA1 PRO 245 HD3 0.03 0.13 0.08 -0.04 3.65 3.85 3k7nA1 LEU 246 H -0.01 0.38 -0.40 -0.55 8.37 7.80 3k7nA1 LEU 246 HA 0.01 0.10 0.70 -0.75 4.35 4.40 3k7nA1 LEU 246 HB2 -0.06 0.13 0.03 -0.04 1.64 1.70 3k7nA1 LEU 246 HB3 -0.38 -0.02 0.11 -0.04 1.64 1.32 3k7nA1 LEU 246 HG -0.44 0.01 0.00 -0.04 1.64 1.18 3k7nA1 LEU 246 HD13 -1.19 -0.03 -0.05 -0.04 0.93 -0.37 3k7nA1 LEU 246 HD23 -0.33 -0.02 -0.12 -0.04 0.89 0.37 3k7nA1 LYS 247 H 0.00 0.58 -0.36 -0.55 8.42 8.09 3k7nA1 LYS 247 HA -0.02 0.01 0.28 -0.75 4.32 3.83 3k7nA1 LYS 247 HB2 0.05 0.22 -0.29 -0.04 1.87 1.81 3k7nA1 LYS 247 HB3 -0.01 -0.09 0.04 -0.04 1.79 1.68 3k7nA1 LYS 247 HG2 -0.01 0.02 -0.05 -0.04 1.46 1.38 3k7nA1 LYS 247 HG3 0.02 0.05 -0.22 -0.04 1.46 1.27 3k7nA1 LYS 247 HD2 0.02 -0.10 -0.12 -0.04 1.69 1.45 3k7nA1 LYS 247 HD3 -0.00 -0.01 -0.40 -0.04 1.68 1.23 3k7nA1 LYS 247 HE2 -0.01 0.01 -0.03 -0.04 2.99 2.92 3k7nA1 LYS 247 HE3 0.00 -0.03 -0.02 -0.04 2.99 2.90 3k7nA1 ILE 248 H 0.01 0.34 -0.23 -0.55 8.25 7.82 3k7nA1 ILE 248 HA -0.09 0.16 0.67 -0.75 4.18 4.16 3k7nA1 ILE 248 HB 0.03 0.22 -0.40 -0.04 1.89 1.70 3k7nA1 ILE 248 HG12 -0.18 -0.09 -0.22 -0.04 1.49 0.96 3k7nA1 ILE 248 HG13 -0.02 0.02 -0.12 -0.04 1.21 1.04 3k7nA1 ILE 248 HG23 -0.28 -0.01 -0.14 -0.04 0.93 0.46 3k7nA1 ILE 248 HD13 0.09 -0.01 -0.11 -0.04 0.88 0.81 3k7nA1 HIS 249 H -0.06 0.62 0.15 -0.55 8.41 8.58 3k7nA1 HIS 249 HA -0.03 0.14 0.86 -0.75 4.63 4.84 3k7nA1 HIS 249 HB2 0.03 0.05 -0.08 -0.04 3.26 3.22 3k7nA1 HIS 249 HB3 0.02 0.09 0.07 -0.04 3.20 3.33 3k7nA1 HIS 249 HD2 -0.22 -0.05 -0.36 -0.04 6.97 6.30 3k7nA1 HIS 249 HE1 0.04 -0.04 -0.07 -0.04 7.75 7.63 3k7nA1 ILE 250 H -0.51 0.21 0.05 -0.55 8.25 7.44 3k7nA1 ILE 250 HA -0.25 0.12 0.72 -0.75 4.18 4.02 3k7nA1 ILE 250 HB -0.33 0.00 0.12 -0.04 1.89 1.64 3k7nA1 ILE 250 HG12 -0.39 0.01 -0.30 -0.04 1.49 0.77 3k7nA1 ILE 250 HG13 -0.21 0.04 -0.16 -0.04 1.21 0.83 3k7nA1 ILE 250 HG23 -0.61 -0.02 -0.21 -0.04 0.93 0.05 3k7nA1 ILE 250 HD13 -0.46 -0.00 -0.17 -0.04 0.88 0.21 3k7nA1 ALA 251 H -0.07 0.87 0.33 -0.55 8.40 8.98 3k7nA1 ALA 251 HA -0.17 0.15 0.85 -0.75 4.34 4.42 3k7nA1 ALA 251 HB3 -0.09 0.02 -0.05 -0.04 1.41 1.25 3k7nA1 LEU 252 H -0.01 0.20 0.13 -0.55 8.37 8.14 3k7nA1 LEU 252 HA 0.15 0.22 0.68 -0.75 4.35 4.64 3k7nA1 LEU 252 HB2 0.14 0.03 0.03 -0.04 1.64 1.80 3k7nA1 LEU 252 HB3 0.06 -0.07 0.18 -0.04 1.64 1.77 3k7nA1 LEU 252 HG 0.03 -0.06 -0.27 -0.04 1.64 1.31 3k7nA1 LEU 252 HD13 0.07 0.07 -0.03 -0.04 0.93 1.00 3k7nA1 LEU 252 HD23 0.18 -0.01 -0.13 -0.04 0.89 0.90 3k7nA1 ILE 253 H 0.07 0.55 0.42 -0.55 8.25 8.74 3k7nA1 ILE 253 HA 0.02 0.21 1.13 -0.75 4.18 4.80 3k7nA1 ILE 253 HB 0.07 0.05 0.16 -0.04 1.89 2.12 3k7nA1 ILE 253 HG12 0.11 -0.09 -0.00 -0.04 1.49 1.46 3k7nA1 ILE 253 HG13 0.13 0.05 -0.19 -0.04 1.21 1.16 3k7nA1 ILE 253 HG23 0.04 0.02 -0.27 -0.04 0.93 0.67 3k7nA1 ILE 253 HD13 0.10 -0.00 -0.04 -0.04 0.88 0.90 3k7nA1 GLY 254 H -0.13 0.25 0.22 -0.55 8.43 8.23 3k7nA1 GLY 254 HA2 -0.23 0.13 0.46 -0.51 4.01 3.87 3k7nA1 GLY 254 HA3 -0.86 0.06 0.36 -0.51 4.01 3.05 3k7nA1 LEU 255 H -0.24 0.28 0.04 -0.55 8.37 7.91 3k7nA1 LEU 255 HA -0.27 0.32 0.79 -0.75 4.35 4.43 3k7nA1 LEU 255 HB2 -0.06 0.01 -0.12 -0.04 1.64 1.43 3k7nA1 LEU 255 HB3 -0.05 0.00 0.07 -0.04 1.64 1.63 3k7nA1 LEU 255 HG -0.09 -0.06 -0.28 -0.04 1.64 1.17 3k7nA1 LEU 255 HD13 -0.14 0.03 -0.12 -0.04 0.93 0.65 3k7nA1 LEU 255 HD23 -0.10 -0.00 -0.10 -0.04 0.89 0.65 3k7nA1 GLU 256 H -0.14 0.59 0.33 -0.55 8.60 8.83 3k7nA1 GLU 256 HA 0.05 0.23 0.99 -0.75 4.29 4.81 3k7nA1 GLU 256 HB2 0.08 -0.05 0.14 -0.04 2.09 2.22 3k7nA1 GLU 256 HB3 0.30 -0.01 -0.02 -0.04 1.99 2.22 3k7nA1 GLU 256 HG2 0.28 0.07 0.02 -0.04 2.34 2.67 3k7nA1 GLU 256 HG3 0.33 -0.02 -0.17 -0.04 2.34 2.44 3k7nA1 ILE 257 H 0.02 0.26 0.09 -0.55 8.25 8.08 3k7nA1 ILE 257 HA -0.16 0.17 0.86 -0.75 4.18 4.29 3k7nA1 ILE 257 HB -0.02 0.00 0.12 -0.04 1.89 1.95 3k7nA1 ILE 257 HG12 -0.04 -0.00 -0.07 -0.04 1.49 1.34 3k7nA1 ILE 257 HG13 -0.10 0.04 -0.15 -0.04 1.21 0.96 3k7nA1 ILE 257 HG23 0.00 -0.01 -0.19 -0.04 0.93 0.69 3k7nA1 ILE 257 HD13 -0.04 -0.02 -0.26 -0.04 0.88 0.52 3k7nA1 TRP 258 H -0.07 0.82 0.07 -0.55 7.97 8.24 3k7nA1 TRP 258 HA -0.13 0.12 0.64 -0.75 4.62 4.50 3k7nA1 TRP 258 HB2 -0.15 -0.09 0.11 -0.04 3.23 3.06 3k7nA1 TRP 258 HB3 -0.16 0.11 0.00 -0.04 3.23 3.14 3k7nA1 TRP 258 HD1 -0.05 0.07 -0.37 -0.04 7.22 6.84 3k7nA1 TRP 258 HE1 0.06 0.08 -0.08 -0.04 10.20 10.21 3k7nA1 TRP 258 HE3 -0.34 -0.15 0.13 -0.04 7.59 7.19 3k7nA1 TRP 258 HZ2 -0.97 0.12 -0.07 -0.04 7.44 6.48 3k7nA1 TRP 258 HZ3 -0.94 0.06 0.03 -0.04 7.13 6.24 3k7nA1 TRP 258 HH2 -0.65 0.10 -0.06 -0.04 7.19 6.53 3k7nA1 SER 259 H -0.14 0.50 -0.04 -0.55 8.46 8.24 3k7nA1 SER 259 HA -1.17 0.07 0.39 -0.75 4.49 3.03 3k7nA1 SER 259 HB2 -0.60 0.04 0.06 -0.04 3.95 3.40 3k7nA1 SER 259 HB3 -0.97 -0.03 0.00 -0.04 3.93 2.89 3k7nA1 ASN 260 H -0.10 0.00 -0.23 -0.55 8.53 7.65 3k7nA1 ASN 260 HA -0.05 0.28 1.05 -0.75 4.76 5.29 3k7nA1 ASN 260 HB2 -0.05 0.02 0.01 -0.04 2.88 2.82 3k7nA1 ASN 260 HB3 -0.05 0.02 -0.04 -0.04 2.79 2.67 3k7nA1 ASN 260 HD21 -0.07 0.02 -0.01 -0.04 7.03 6.93 3k7nA1 ASN 260 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 3k7nA1 LYS 261 H -0.12 0.23 0.11 -0.55 8.42 8.10 3k7nA1 LYS 261 HA -0.07 0.09 0.61 -0.75 4.32 4.21 3k7nA1 LYS 261 HB2 -0.13 0.05 0.04 -0.04 1.87 1.78 3k7nA1 LYS 261 HB3 -0.08 0.11 -0.11 -0.04 1.79 1.67 3k7nA1 LYS 261 HG2 -0.12 -0.15 -0.14 -0.04 1.46 1.01 3k7nA1 LYS 261 HG3 -0.21 0.08 -0.22 -0.04 1.46 1.08 3k7nA1 LYS 261 HD2 -0.10 0.02 -0.07 -0.04 1.69 1.50 3k7nA1 LYS 261 HD3 -0.09 0.02 -0.07 -0.04 1.68 1.50 3k7nA1 LYS 261 HE2 -0.05 0.03 -0.09 -0.04 2.99 2.83 3k7nA1 LYS 261 HE3 -0.06 -0.05 -0.10 -0.04 2.99 2.74 3k7nA1 ASP 262 H -0.14 0.11 0.14 -0.55 8.40 7.97 3k7nA1 ASP 262 HA -0.28 0.02 0.65 -0.75 4.63 4.26 3k7nA1 ASP 262 HB2 -0.21 0.04 0.12 -0.04 2.71 2.62 3k7nA1 ASP 262 HB3 -0.37 0.20 0.16 -0.04 2.70 2.65 3k7nA1 LYS 263 H -2.43 0.04 0.18 -0.55 8.42 5.66 3k7nA1 LYS 263 HA -0.60 0.23 0.69 -0.75 4.32 3.88 3k7nA1 LYS 263 HB2 -1.89 -0.05 0.05 -0.04 1.87 -0.05 3k7nA1 LYS 263 HB3 -0.35 0.06 0.04 -0.04 1.79 1.50 3k7nA1 LYS 263 HG2 -0.42 0.05 -0.02 -0.04 1.46 1.02 3k7nA1 LYS 263 HG3 -1.32 -0.04 -0.10 -0.04 1.46 -0.03 3k7nA1 LYS 263 HD2 -0.27 -0.04 -0.03 -0.04 1.69 1.30 3k7nA1 LYS 263 HD3 0.18 0.06 -0.03 -0.04 1.68 1.85 3k7nA1 LYS 263 HE2 -0.07 0.03 -0.02 -0.04 2.99 2.88 3k7nA1 LYS 263 HE3 -0.32 -0.05 -0.02 -0.04 2.99 2.56 3k7nA1 PHE 264 H -1.03 0.06 0.04 -0.55 8.34 6.85 3k7nA1 PHE 264 HA -0.10 0.21 0.29 -0.75 4.62 4.27 3k7nA1 PHE 264 HB2 0.05 -0.01 0.06 -0.04 3.15 3.20 3k7nA1 PHE 264 HB3 -0.03 0.11 0.01 -0.04 3.06 3.11 3k7nA1 PHE 264 HD2 -0.42 0.08 -0.30 -0.04 7.28 6.59 3k7nA1 PHE 264 HE2 0.18 0.01 -0.14 -0.04 7.38 7.39 3k7nA1 PHE 264 HZ -0.03 -0.03 -0.11 -0.04 7.32 7.11 3k7nA1 GLU 265 H 0.20 0.18 0.03 -0.55 8.60 8.46 3k7nA1 GLU 265 HA -0.07 0.03 0.29 -0.75 4.29 3.78 3k7nA1 GLU 265 HB2 0.11 -0.00 0.11 -0.04 2.09 2.27 3k7nA1 GLU 265 HB3 0.07 0.02 -0.15 -0.04 1.99 1.89 3k7nA1 GLU 265 HG2 -0.01 0.00 -0.05 -0.04 2.34 2.24 3k7nA1 GLU 265 HG3 0.03 0.02 -0.02 -0.04 2.34 2.33 3k7nA1 VAL 266 H -0.10 0.11 0.21 -0.55 8.24 7.90 3k7nA1 VAL 266 HA 0.13 0.19 0.92 -0.75 4.13 4.61 3k7nA1 VAL 266 HB 0.04 0.05 0.04 -0.04 2.12 2.22 3k7nA1 VAL 266 HG13 -0.33 -0.00 -0.00 -0.04 0.97 0.60 3k7nA1 VAL 266 HG23 -0.05 -0.01 -0.08 -0.04 0.95 0.77 3k7nA1 LYS 267 H 0.14 0.27 0.15 -0.55 8.42 8.42 3k7nA1 LYS 267 HA 0.04 0.23 0.77 -0.75 4.32 4.61 3k7nA1 LYS 267 HB2 0.10 -0.03 -0.06 -0.04 1.87 1.84 3k7nA1 LYS 267 HB3 0.07 -0.03 0.04 -0.04 1.79 1.83 3k7nA1 LYS 267 HG2 0.05 0.09 -0.29 -0.04 1.46 1.27 3k7nA1 LYS 267 HG3 0.10 0.09 -0.46 -0.04 1.46 1.15 3k7nA1 LYS 267 HD2 0.08 -0.01 -0.10 -0.04 1.69 1.62 3k7nA1 LYS 267 HD3 0.05 -0.01 -0.05 -0.04 1.68 1.62 3k7nA1 LYS 267 HE2 0.05 0.00 -0.11 -0.04 2.99 2.89 3k7nA1 LYS 267 HE3 0.07 0.02 -0.09 -0.04 2.99 2.95 3k7nA1 PRO 268 HA 0.16 0.13 0.35 -0.51 4.44 4.57 3k7nA1 PRO 268 HB2 0.06 -0.03 0.05 -0.04 2.28 2.32 3k7nA1 PRO 268 HB3 0.01 0.23 0.09 -0.04 2.02 2.31 3k7nA1 PRO 268 HG2 0.04 0.02 0.06 -0.04 2.03 2.10 3k7nA1 PRO 268 HG3 0.01 0.10 0.06 -0.04 2.03 2.16 3k7nA1 PRO 268 HD2 0.04 0.10 0.18 -0.04 3.68 3.96 3k7nA1 PRO 268 HD3 0.02 0.19 0.15 -0.04 3.65 3.97 3k7nA1 ALA 269 H 0.09 0.14 -0.22 -0.55 8.40 7.87 3k7nA1 ALA 269 HA 0.06 0.12 0.75 -0.75 4.34 4.51 3k7nA1 ALA 269 HB3 0.04 0.03 0.10 -0.04 1.41 1.54 3k7nA1 ALA 270 H -0.04 0.28 0.13 -0.55 8.40 8.22 3k7nA1 ALA 270 HA -0.23 0.10 0.20 -0.75 4.34 3.66 3k7nA1 ALA 270 HB3 -0.59 0.04 -0.05 -0.04 1.41 0.77 3k7nA1 SER 271 H -0.07 0.10 -0.19 -0.55 8.46 7.76 3k7nA1 SER 271 HA -0.10 0.13 0.39 -0.75 4.49 4.15 3k7nA1 SER 271 HB2 -0.04 0.08 0.01 -0.04 3.95 3.96 3k7nA1 SER 271 HB3 -0.07 0.05 0.05 -0.04 3.93 3.92 3k7nA1 VAL 272 H 0.02 0.09 -0.34 -0.55 8.24 7.46 3k7nA1 VAL 272 HA 0.05 0.12 0.53 -0.75 4.13 4.07 3k7nA1 VAL 272 HB 0.07 0.07 0.08 -0.04 2.12 2.29 3k7nA1 VAL 272 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 3k7nA1 VAL 272 HG23 0.04 -0.01 -0.02 -0.04 0.95 0.92 3k7nA1 THR 273 H 0.09 0.41 -0.16 -0.55 8.28 8.08 3k7nA1 THR 273 HA 0.23 0.09 0.52 -0.75 4.39 4.48 3k7nA1 THR 273 HB 0.20 0.08 0.07 -0.04 4.32 4.63 3k7nA1 THR 273 HG23 0.30 -0.01 -0.07 -0.04 1.22 1.40 3k7nA1 LEU 274 H 0.03 0.55 -0.17 -0.55 8.37 8.24 3k7nA1 LEU 274 HA 0.15 -0.00 0.22 -0.75 4.35 3.96 3k7nA1 LEU 274 HB2 -0.09 -0.01 -0.01 -0.04 1.64 1.50 3k7nA1 LEU 274 HB3 -0.11 0.04 0.06 -0.04 1.64 1.59 3k7nA1 LEU 274 HG -0.22 0.02 -0.36 -0.04 1.64 1.04 3k7nA1 LEU 274 HD13 0.02 0.05 -0.14 -0.04 0.93 0.82 3k7nA1 LEU 274 HD23 -0.75 -0.02 -0.26 -0.04 0.89 -0.17 3k7nA1 LYS 275 H 0.05 0.39 -0.26 -0.55 8.42 8.05 3k7nA1 LYS 275 HA 0.19 0.11 0.60 -0.75 4.32 4.47 3k7nA1 LYS 275 HB2 0.11 0.00 0.09 -0.04 1.87 2.03 3k7nA1 LYS 275 HB3 0.07 0.05 0.14 -0.04 1.79 2.01 3k7nA1 LYS 275 HG2 0.07 -0.00 -0.24 -0.04 1.46 1.24 3k7nA1 LYS 275 HG3 0.09 0.00 0.04 -0.04 1.46 1.55 3k7nA1 LYS 275 HD2 0.09 0.01 -0.00 -0.04 1.69 1.74 3k7nA1 LYS 275 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.65 3k7nA1 LYS 275 HE2 0.04 0.02 -0.02 -0.04 2.99 2.98 3k7nA1 LYS 275 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.96 3k7nA1 SER 276 H 0.08 0.54 -0.11 -0.55 8.46 8.42 3k7nA1 SER 276 HA 0.01 0.02 0.54 -0.75 4.49 4.31 3k7nA1 SER 276 HB2 0.14 0.16 0.23 -0.04 3.95 4.44 3k7nA1 SER 276 HB3 0.04 -0.08 -0.06 -0.04 3.93 3.80 3k7nA1 PHE 277 H 0.10 0.68 -0.18 -0.55 8.34 8.38 3k7nA1 PHE 277 HA -0.78 -0.03 0.40 -0.75 4.62 3.47 3k7nA1 PHE 277 HB2 0.07 -0.02 -0.00 -0.04 3.15 3.16 3k7nA1 PHE 277 HB3 0.04 0.13 0.05 -0.04 3.06 3.23 3k7nA1 PHE 277 HD2 0.11 -0.01 -0.10 -0.04 7.28 7.24 3k7nA1 PHE 277 HE2 0.24 0.06 -0.21 -0.04 7.38 7.43 3k7nA1 PHE 277 HZ 0.13 0.03 -0.33 -0.04 7.32 7.11 3k7nA1 GLY 278 H 0.10 0.54 -0.10 -0.55 8.43 8.42 3k7nA1 GLY 278 HA2 -0.16 0.01 0.24 -0.51 4.01 3.59 3k7nA1 GLY 278 HA3 0.04 0.20 0.32 -0.51 4.01 4.06 3k7nA1 GLU 279 H -0.02 0.31 -0.45 -0.55 8.60 7.90 3k7nA1 GLU 279 HA -0.05 0.07 0.41 -0.75 4.29 3.97 3k7nA1 GLU 279 HB2 0.01 0.09 0.13 -0.04 2.09 2.28 3k7nA1 GLU 279 HB3 0.01 -0.05 -0.00 -0.04 1.99 1.90 3k7nA1 GLU 279 HG2 -0.00 -0.04 0.01 -0.04 2.34 2.27 3k7nA1 GLU 279 HG3 0.02 0.29 0.10 -0.04 2.34 2.71 3k7nA1 TRP 280 H 0.05 0.50 -0.10 -0.55 7.97 7.88 3k7nA1 TRP 280 HA -0.04 0.01 0.53 -0.75 4.62 4.36 3k7nA1 TRP 280 HB2 -0.26 0.05 0.12 -0.04 3.23 3.10 3k7nA1 TRP 280 HB3 -0.15 0.10 0.13 -0.04 3.23 3.27 3k7nA1 TRP 280 HD1 0.13 0.04 -0.03 -0.04 7.22 7.31 3k7nA1 TRP 280 HE1 0.07 0.06 -0.07 -0.04 10.20 10.22 3k7nA1 TRP 280 HE3 0.29 0.10 -0.21 -0.04 7.59 7.73 3k7nA1 TRP 280 HZ2 0.19 0.03 -0.09 -0.04 7.44 7.54 3k7nA1 TRP 280 HZ3 0.36 0.02 -0.14 -0.04 7.13 7.33 3k7nA1 TRP 280 HH2 0.46 0.02 -0.10 -0.04 7.19 7.53 3k7nA1 ARG 281 H -0.09 0.77 -0.16 -0.55 8.46 8.43 3k7nA1 ARG 281 HA -0.34 -0.10 0.32 -0.75 4.34 3.46 3k7nA1 ARG 281 HB2 -0.44 -0.09 -0.01 -0.04 1.90 1.31 3k7nA1 ARG 281 HB3 -0.29 0.16 0.05 -0.04 1.80 1.68 3k7nA1 ARG 281 HG2 -0.20 0.12 -0.30 -0.04 1.67 1.25 3k7nA1 ARG 281 HG3 -0.24 -0.10 -0.04 -0.04 1.67 1.25 3k7nA1 ARG 281 HD2 -0.22 -0.14 -0.09 -0.04 3.22 2.74 3k7nA1 ARG 281 HD3 -0.20 0.05 -0.14 -0.04 3.22 2.89 3k7nA1 GLU 282 H -0.16 0.51 -0.14 -0.55 8.60 8.27 3k7nA1 GLU 282 HA -0.16 0.06 0.51 -0.75 4.29 3.95 3k7nA1 GLU 282 HB2 -0.11 0.38 0.23 -0.04 2.09 2.54 3k7nA1 GLU 282 HB3 -0.10 -0.05 0.19 -0.04 1.99 1.98 3k7nA1 GLU 282 HG2 -0.09 -0.01 -0.31 -0.04 2.34 1.88 3k7nA1 GLU 282 HG3 -0.09 -0.04 -0.02 -0.04 2.34 2.15 3k7nA1 THR 283 H -0.18 0.65 -0.06 -0.55 8.28 8.15 3k7nA1 THR 283 HA -0.12 0.08 0.39 -0.75 4.39 3.99 3k7nA1 THR 283 HB -0.10 0.03 0.12 -0.04 4.32 4.33 3k7nA1 THR 283 HG23 -0.06 -0.03 -0.05 -0.04 1.22 1.04 3k7nA1 VAL 284 H -0.49 0.48 -0.05 -0.55 8.24 7.63 3k7nA1 VAL 284 HA -0.28 0.20 0.93 -0.75 4.13 4.22 3k7nA1 VAL 284 HB -1.65 0.07 0.13 -0.04 2.12 0.62 3k7nA1 VAL 284 HG13 -0.19 -0.02 -0.11 -0.04 0.97 0.61 3k7nA1 VAL 284 HG23 -0.11 -0.02 -0.08 -0.04 0.95 0.70 3k7nA1 LEU 285 H -0.75 0.34 0.15 -0.55 8.37 7.56 3k7nA1 LEU 285 HA -0.44 0.03 0.33 -0.75 4.35 3.51 3k7nA1 LEU 285 HB2 -1.04 -0.11 0.00 -0.04 1.64 0.45 3k7nA1 LEU 285 HB3 -0.52 0.10 0.22 -0.04 1.64 1.40 3k7nA1 LEU 285 HG -0.46 0.19 -0.23 -0.04 1.64 1.11 3k7nA1 LEU 285 HD13 -0.47 -0.03 -0.07 -0.04 0.93 0.32 3k7nA1 LEU 285 HD23 -0.42 -0.03 -0.12 -0.04 0.89 0.28 3k7nA1 LEU 286 H -0.31 0.66 0.16 -0.55 8.37 8.34 3k7nA1 LEU 286 HA -0.17 0.17 0.26 -0.75 4.35 3.85 3k7nA1 LEU 286 HB2 -0.19 0.26 0.17 -0.04 1.64 1.84 3k7nA1 LEU 286 HB3 -0.13 0.04 -0.03 -0.04 1.64 1.47 3k7nA1 LEU 286 HG -0.09 -0.07 -0.02 -0.04 1.64 1.43 3k7nA1 LEU 286 HD13 -0.10 0.01 0.05 -0.04 0.93 0.86 3k7nA1 LEU 286 HD23 -0.10 -0.01 -0.00 -0.04 0.89 0.73 3k7nA1 PRO 287 HA -0.07 0.05 0.54 -0.51 4.44 4.44 3k7nA1 PRO 287 HB2 -0.09 0.03 -0.08 -0.04 2.28 2.10 3k7nA1 PRO 287 HB3 -0.07 -0.06 0.07 -0.04 2.02 1.92 3k7nA1 PRO 287 HG2 -0.12 0.15 -0.07 -0.04 2.03 1.95 3k7nA1 PRO 287 HG3 -0.10 -0.01 -0.02 -0.04 2.03 1.86 3k7nA1 PRO 287 HD2 -0.21 0.09 -0.83 -0.04 3.68 2.68 3k7nA1 PRO 287 HD3 -0.18 0.27 -0.20 -0.04 3.65 3.49 3k7nA1 ARG 288 H -0.13 0.55 -0.36 -0.55 8.46 7.97 3k7nA1 ARG 288 HA -0.04 0.14 0.86 -0.75 4.34 4.54 3k7nA1 ARG 288 HB2 -0.07 0.07 0.06 -0.04 1.90 1.92 3k7nA1 ARG 288 HB3 -0.02 -0.10 0.04 -0.04 1.80 1.68 3k7nA1 ARG 288 HG2 -0.05 -0.01 -0.22 -0.04 1.67 1.35 3k7nA1 ARG 288 HG3 -0.10 0.08 -0.12 -0.04 1.67 1.49 3k7nA1 ARG 288 HD2 -0.05 -0.03 -0.01 -0.04 3.22 3.09 3k7nA1 ARG 288 HD3 -0.05 0.03 0.02 -0.04 3.22 3.18 3k7nA1 LYS 289 H -0.12 0.64 0.10 -0.55 8.42 8.50 3k7nA1 LYS 289 HA 0.01 0.10 0.89 -0.75 4.32 4.56 3k7nA1 LYS 289 HB2 -0.22 -0.07 0.00 -0.04 1.87 1.54 3k7nA1 LYS 289 HB3 0.10 0.03 -0.07 -0.04 1.79 1.81 3k7nA1 LYS 289 HG2 0.00 -0.04 -0.73 -0.04 1.46 0.65 3k7nA1 LYS 289 HG3 -0.00 -0.08 -0.10 -0.04 1.46 1.24 3k7nA1 LYS 289 HD2 0.33 -0.06 -0.04 -0.04 1.69 1.88 3k7nA1 LYS 289 HD3 0.13 0.08 0.00 -0.04 1.68 1.85 3k7nA1 LYS 289 HE2 0.13 -0.05 -0.07 -0.04 2.99 2.96 3k7nA1 LYS 289 HE3 0.16 -0.05 -0.03 -0.04 2.99 3.03 3k7nA1 ARG 290 H 0.01 0.11 0.04 -0.55 8.46 8.07 3k7nA1 ARG 290 HA -0.03 0.12 0.37 -0.75 4.34 4.04 3k7nA1 ARG 290 HB2 0.03 -0.04 0.08 -0.04 1.90 1.93 3k7nA1 ARG 290 HB3 0.01 -0.01 -0.03 -0.04 1.80 1.74 3k7nA1 ARG 290 HG2 -0.01 0.07 -0.01 -0.04 1.67 1.68 3k7nA1 ARG 290 HG3 -0.00 0.01 0.01 -0.04 1.67 1.65 3k7nA1 ARG 290 HD2 0.01 -0.01 -0.02 -0.04 3.22 3.16 3k7nA1 ARG 290 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 3k7nA1 ASN 291 H -0.01 0.35 0.23 -0.55 8.53 8.56 3k7nA1 ASN 291 HA 0.08 0.04 0.48 -0.75 4.76 4.61 3k7nA1 ASN 291 HB2 0.13 0.05 -0.02 -0.04 2.88 3.00 3k7nA1 ASN 291 HB3 0.13 0.14 -0.34 -0.04 2.79 2.68 3k7nA1 ASN 291 HD21 -0.21 -0.10 -0.13 -0.04 7.03 6.54 3k7nA1 ASN 291 HD22 -0.15 0.46 -0.26 -0.04 7.74 7.75 3k7nA1 ASP 292 H 0.10 0.55 0.33 -0.55 8.40 8.83 3k7nA1 ASP 292 HA 0.05 0.11 0.63 -0.75 4.63 4.66 3k7nA1 ASP 292 HB2 0.11 -0.02 0.09 -0.04 2.71 2.85 3k7nA1 ASP 292 HB3 0.08 -0.08 0.06 -0.04 2.70 2.72 3k7nA1 ASN 293 H 0.12 0.41 0.07 -0.55 8.53 8.59 3k7nA1 ASN 293 HA 0.09 0.30 0.61 -0.75 4.76 5.01 3k7nA1 ASN 293 HB2 0.15 0.03 -0.47 -0.04 2.88 2.55 3k7nA1 ASN 293 HB3 0.34 -0.07 -0.19 -0.04 2.79 2.83 3k7nA1 ASN 293 HD21 0.17 -0.02 -0.23 -0.04 7.03 6.91 3k7nA1 ASN 293 HD22 0.12 0.01 -0.16 -0.04 7.74 7.67 3k7nA1 ALA 294 H 0.08 0.49 0.24 -0.55 8.40 8.66 3k7nA1 ALA 294 HA -0.11 0.29 0.91 -0.75 4.34 4.67 3k7nA1 ALA 294 HB3 0.12 -0.00 -0.02 -0.04 1.41 1.47 3k7nA1 GLN 295 H -0.25 0.52 0.33 -0.55 8.47 8.53 3k7nA1 GLN 295 HA 0.26 0.30 0.95 -0.75 4.36 5.11 3k7nA1 GLN 295 HB2 0.05 -0.03 0.02 -0.04 2.15 2.14 3k7nA1 GLN 295 HB3 0.10 -0.01 -0.16 -0.04 2.02 1.92 3k7nA1 GLN 295 HG2 0.24 0.02 -0.00 -0.04 2.40 2.61 3k7nA1 GLN 295 HG3 0.43 -0.02 -0.27 -0.04 2.39 2.48 3k7nA1 GLN 295 HE21 0.21 0.23 -0.02 -0.04 6.97 7.35 3k7nA1 GLN 295 HE22 0.27 -0.02 -0.17 -0.04 7.69 7.73 3k7nA1 LEU 296 H -0.11 0.59 0.34 -0.55 8.37 8.65 3k7nA1 LEU 296 HA -0.37 0.18 1.06 -0.75 4.35 4.47 3k7nA1 LEU 296 HB2 -1.45 0.03 0.02 -0.04 1.64 0.19 3k7nA1 LEU 296 HB3 -0.63 0.01 0.16 -0.04 1.64 1.13 3k7nA1 LEU 296 HG -0.26 0.00 -0.40 -0.04 1.64 0.95 3k7nA1 LEU 296 HD13 -0.50 -0.01 -0.08 -0.04 0.93 0.31 3k7nA1 LEU 296 HD23 -0.04 -0.02 -0.10 -0.04 0.89 0.70 3k7nA1 LEU 297 H -0.23 0.77 0.37 -0.55 8.37 8.73 3k7nA1 LEU 297 HA -0.05 0.33 0.96 -0.75 4.35 4.84 3k7nA1 LEU 297 HB2 -0.14 0.11 0.24 -0.04 1.64 1.81 3k7nA1 LEU 297 HB3 -0.12 -0.08 0.06 -0.04 1.64 1.46 3k7nA1 LEU 297 HG -0.06 -0.01 -0.06 -0.04 1.64 1.47 3k7nA1 LEU 297 HD13 -0.03 0.03 -0.10 -0.04 0.93 0.79 3k7nA1 LEU 297 HD23 0.01 0.04 -0.24 -0.04 0.89 0.66 3k7nA1 THR 298 H -0.04 0.77 0.42 -0.55 8.28 8.87 3k7nA1 THR 298 HA -0.13 0.04 1.19 -0.75 4.39 4.74 3k7nA1 THR 298 HB -0.10 0.02 -0.18 -0.04 4.32 4.02 3k7nA1 THR 298 HG23 -0.14 0.09 -0.16 -0.04 1.22 0.98 3k7nA1 GLY 299 H -0.09 -0.10 0.10 -0.55 8.43 7.80 3k7nA1 GLY 299 HA2 -0.14 0.31 0.70 -0.51 4.01 4.37 3k7nA1 GLY 299 HA3 -0.06 0.01 -0.02 -0.51 4.01 3.42 3k7nA1 ILE 300 H -0.22 -0.09 -0.21 -0.55 8.25 7.18 3k7nA1 ILE 300 HA -0.16 0.09 0.44 -0.75 4.18 3.80 3k7nA1 ILE 300 HB -0.19 -0.14 -0.08 -0.04 1.89 1.43 3k7nA1 ILE 300 HG12 -0.13 0.13 -0.17 -0.04 1.49 1.28 3k7nA1 ILE 300 HG13 -0.10 0.01 -0.05 -0.04 1.21 1.03 3k7nA1 ILE 300 HG23 -0.60 0.03 -0.57 -0.04 0.93 -0.26 3k7nA1 ILE 300 HD13 -0.04 -0.01 -0.45 -0.04 0.88 0.34 3k7nA1 ASP 301 H -0.16 0.12 0.05 -0.55 8.40 7.87 3k7nA1 ASP 301 HA -0.19 0.17 0.71 -0.75 4.63 4.56 3k7nA1 ASP 301 HB2 -0.11 0.02 0.01 -0.04 2.71 2.59 3k7nA1 ASP 301 HB3 -0.08 -0.07 0.11 -0.04 2.70 2.62 3k7nA1 PHE 302 H -0.15 0.20 0.02 -0.55 8.34 7.85 3k7nA1 PHE 302 HA -0.02 -0.02 0.54 -0.75 4.62 4.37 3k7nA1 PHE 302 HB2 -0.04 0.36 -0.04 -0.04 3.15 3.39 3k7nA1 PHE 302 HB3 -0.03 -0.06 -0.02 -0.04 3.06 2.91 3k7nA1 PHE 302 HD2 -0.02 0.12 -0.21 -0.04 7.28 7.13 3k7nA1 PHE 302 HE2 0.00 0.01 -0.26 -0.04 7.38 7.10 3k7nA1 PHE 302 HZ -0.01 -0.05 -0.22 -0.04 7.32 6.99 3k7nA1 ASN 303 H 0.17 0.55 0.28 -0.55 8.53 8.98 3k7nA1 ASN 303 HA 0.04 -0.01 0.38 -0.75 4.76 4.42 3k7nA1 ASN 303 HB2 0.05 -0.11 0.18 -0.04 2.88 2.95 3k7nA1 ASN 303 HB3 0.03 -0.00 0.07 -0.04 2.79 2.84 3k7nA1 ASN 303 HD21 0.04 -0.02 -0.11 -0.04 7.03 6.90 3k7nA1 ASN 303 HD22 0.03 -0.07 0.00 -0.04 7.74 7.66 3k7nA1 GLY 304 H 0.01 0.07 0.20 -0.55 8.43 8.16 3k7nA1 GLY 304 HA2 -0.00 0.02 0.35 -0.51 4.01 3.87 3k7nA1 GLY 304 HA3 -0.00 -0.05 0.20 -0.51 4.01 3.64 3k7nA1 ASN 305 H -0.03 0.05 0.17 -0.55 8.53 8.18 3k7nA1 ASN 305 HA -0.03 0.35 1.00 -0.75 4.76 5.32 3k7nA1 ASN 305 HB2 -0.07 0.03 0.18 -0.04 2.88 2.98 3k7nA1 ASN 305 HB3 -0.04 -0.00 -0.00 -0.04 2.79 2.71 3k7nA1 ASN 305 HD21 -0.04 -0.01 0.01 -0.04 7.03 6.94 3k7nA1 ASN 305 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 3k7nA1 THR 306 H -0.02 0.06 -0.07 -0.55 8.28 7.69 3k7nA1 THR 306 HA -0.08 -0.01 0.61 -0.75 4.39 4.15 3k7nA1 THR 306 HB 0.00 0.18 -0.00 -0.04 4.32 4.47 3k7nA1 THR 306 HG23 -0.23 -0.03 -0.07 -0.04 1.22 0.84 3k7nA1 VAL 307 H -0.10 0.04 0.29 -0.55 8.24 7.92 3k7nA1 VAL 307 HA 0.11 0.09 0.73 -0.75 4.13 4.30 3k7nA1 VAL 307 HB -0.32 0.11 0.04 -0.04 2.12 1.91 3k7nA1 VAL 307 HG13 -0.40 -0.00 0.05 -0.04 0.97 0.57 3k7nA1 VAL 307 HG23 -0.69 0.02 0.01 -0.04 0.95 0.24 3k7nA1 GLY 308 H -0.10 0.12 0.27 -0.55 8.43 8.18 3k7nA1 GLY 308 HA2 -0.08 -0.00 0.26 -0.51 4.01 3.67 3k7nA1 GLY 308 HA3 0.03 0.18 0.56 -0.51 4.01 4.27 3k7nA1 ARG 309 H -0.06 0.48 0.34 -0.55 8.46 8.67 3k7nA1 ARG 309 HA -0.06 0.15 0.67 -0.75 4.34 4.35 3k7nA1 ARG 309 HB2 -0.25 -0.09 -0.40 -0.04 1.90 1.12 3k7nA1 ARG 309 HB3 -0.18 -0.02 -0.10 -0.04 1.80 1.47 3k7nA1 ARG 309 HG2 -0.18 0.09 0.02 -0.04 1.67 1.56 3k7nA1 ARG 309 HG3 -0.14 0.05 0.07 -0.04 1.67 1.61 3k7nA1 ARG 309 HD2 -0.18 -0.20 -0.36 -0.04 3.22 2.45 3k7nA1 ARG 309 HD3 -0.18 0.03 -0.22 -0.04 3.22 2.81 3k7nA1 ALA 310 H -0.12 0.28 0.22 -0.55 8.40 8.23 3k7nA1 ALA 310 HA -0.03 0.16 1.03 -0.75 4.34 4.76 3k7nA1 ALA 310 HB3 0.10 0.01 0.00 -0.04 1.41 1.48 3k7nA1 TYR 311 H 0.07 0.35 0.27 -0.55 8.29 8.42 3k7nA1 TYR 311 HA -0.05 0.03 0.83 -0.75 4.56 4.62 3k7nA1 TYR 311 HB2 -0.01 0.20 0.15 -0.04 3.06 3.36 3k7nA1 TYR 311 HB3 -0.02 0.03 0.02 -0.04 2.98 2.97 3k7nA1 TYR 311 HD2 -0.00 0.14 0.13 -0.04 7.15 7.38 3k7nA1 TYR 311 HE2 0.00 -0.00 -0.01 -0.04 6.85 6.80 3k7nA1 ILE 312 H 0.08 0.08 0.10 -0.55 8.25 7.96 3k7nA1 ILE 312 HA -0.08 0.37 0.58 -0.75 4.18 4.29 3k7nA1 ILE 312 HB -0.06 -0.07 0.10 -0.04 1.89 1.82 3k7nA1 ILE 312 HG12 -0.30 0.14 -0.07 -0.04 1.49 1.22 3k7nA1 ILE 312 HG13 -0.24 -0.03 -0.17 -0.04 1.21 0.73 3k7nA1 ILE 312 HG23 -0.32 0.00 -0.19 -0.04 0.93 0.38 3k7nA1 ILE 312 HD13 -0.28 -0.03 -0.01 -0.04 0.88 0.51 3k7nA1 GLY 313 H -0.20 0.33 0.28 -0.55 8.43 8.30 3k7nA1 GLY 313 HA2 -0.73 0.08 0.35 -0.51 4.01 3.20 3k7nA1 GLY 313 HA3 -0.29 0.01 0.34 -0.51 4.01 3.57 3k7nA1 SER 314 H -0.05 0.41 0.19 -0.55 8.46 8.46 3k7nA1 SER 314 HA 0.04 0.22 0.84 -0.75 4.49 4.84 3k7nA1 SER 314 HB2 -0.04 -0.22 -0.13 -0.04 3.95 3.52 3k7nA1 SER 314 HB3 0.01 0.07 -0.35 -0.04 3.93 3.62 3k7nA1 LEU 315 H 0.12 0.21 0.05 -0.55 8.37 8.20 3k7nA1 LEU 315 HA 0.09 0.03 0.37 -0.75 4.35 4.09 3k7nA1 LEU 315 HB2 0.27 0.05 0.09 -0.04 1.64 2.01 3k7nA1 LEU 315 HB3 0.18 -0.01 -0.03 -0.04 1.64 1.75 3k7nA1 LEU 315 HG 0.14 0.04 -0.06 -0.04 1.64 1.72 3k7nA1 LEU 315 HD13 0.09 0.01 -0.06 -0.04 0.93 0.92 3k7nA1 LEU 315 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.73 3k7nA1 CYS 316 H 0.06 0.34 0.26 -0.55 8.50 8.62 3k7nA1 CYS 316 HA 0.03 0.09 0.43 -0.75 4.58 4.37 3k7nA1 CYS 316 HB2 0.05 0.24 -0.18 -0.04 2.97 3.04 3k7nA1 CYS 316 HB3 0.03 -0.04 0.14 -0.04 2.97 3.05 3k7nA1 LYS 317 H 0.02 0.57 -0.52 -0.55 8.42 7.95 3k7nA1 LYS 317 HA -0.02 0.09 0.55 -0.75 4.32 4.18 3k7nA1 LYS 317 HB2 -0.07 -0.12 0.12 -0.04 1.87 1.77 3k7nA1 LYS 317 HB3 -0.07 -0.14 0.13 -0.04 1.79 1.67 3k7nA1 LYS 317 HG2 -0.00 0.01 0.02 -0.04 1.46 1.45 3k7nA1 LYS 317 HG3 0.02 0.18 -0.07 -0.04 1.46 1.55 3k7nA1 LYS 317 HD2 -0.06 -0.04 0.04 -0.04 1.69 1.59 3k7nA1 LYS 317 HD3 -0.06 -0.10 0.03 -0.04 1.68 1.51 3k7nA1 LYS 317 HE2 0.02 -0.03 0.05 -0.04 2.99 2.98 3k7nA1 LYS 317 HE3 0.05 0.24 0.18 -0.04 2.99 3.42 3k7nA1 THR 318 H -0.05 0.14 0.23 -0.55 8.28 8.06 3k7nA1 THR 318 HA -0.06 0.20 0.27 -0.75 4.39 4.04 3k7nA1 THR 318 HB -0.07 0.04 0.06 -0.04 4.32 4.31 3k7nA1 THR 318 HG23 -0.05 0.02 0.07 -0.04 1.22 1.23 3k7nA1 ASN 319 H -0.10 -0.02 -0.16 -0.55 8.53 7.70 3k7nA1 ASN 319 HA -0.11 0.34 0.95 -0.75 4.76 5.18 3k7nA1 ASN 319 HB2 -0.11 -0.01 0.07 -0.04 2.88 2.79 3k7nA1 ASN 319 HB3 -0.09 0.02 -0.02 -0.04 2.79 2.65 3k7nA1 ASN 319 HD21 -0.09 0.01 -0.02 -0.04 7.03 6.88 3k7nA1 ASN 319 HD22 -0.08 -0.00 -0.02 -0.04 7.74 7.60 3k7nA1 GLU 320 H -0.12 0.16 -0.26 -0.55 8.60 7.83 3k7nA1 GLU 320 HA -0.33 0.21 0.97 -0.75 4.29 4.39 3k7nA1 GLU 320 HB2 -0.24 0.04 -0.01 -0.04 2.09 1.83 3k7nA1 GLU 320 HB3 -0.55 -0.02 0.07 -0.04 1.99 1.45 3k7nA1 GLU 320 HG2 -1.07 0.07 -0.20 -0.04 2.34 1.10 3k7nA1 GLU 320 HG3 -0.37 -0.12 -0.31 -0.04 2.34 1.51 3k7nA1 SER 321 H -0.05 0.26 -0.01 -0.55 8.46 8.12 3k7nA1 SER 321 HA 0.07 0.04 0.50 -0.75 4.49 4.35 3k7nA1 SER 321 HB2 0.02 0.08 0.21 -0.04 3.95 4.21 3k7nA1 SER 321 HB3 0.01 0.02 0.24 -0.04 3.93 4.16 3k7nA1 VAL 322 H 0.17 0.39 0.24 -0.55 8.24 8.49 3k7nA1 VAL 322 HA 0.18 0.30 0.82 -0.75 4.13 4.68 3k7nA1 VAL 322 HB 0.05 -0.08 -0.80 -0.04 2.12 1.25 3k7nA1 VAL 322 HG13 0.29 -0.03 -0.17 -0.04 0.97 1.02 3k7nA1 VAL 322 HG23 -0.44 0.02 -0.20 -0.04 0.95 0.29 3k7nA1 ALA 323 H 0.33 0.51 0.43 -0.55 8.40 9.12 3k7nA1 ALA 323 HA 0.14 0.19 0.67 -0.75 4.34 4.58 3k7nA1 ALA 323 HB3 0.17 0.03 0.01 -0.04 1.41 1.57 3k7nA1 ILE 324 H 0.07 0.66 0.42 -0.55 8.25 8.85 3k7nA1 ILE 324 HA 0.03 0.17 1.13 -0.75 4.18 4.75 3k7nA1 ILE 324 HB 0.12 -0.01 0.07 -0.04 1.89 2.02 3k7nA1 ILE 324 HG12 -0.09 0.05 0.11 -0.04 1.49 1.52 3k7nA1 ILE 324 HG13 -0.09 -0.03 -0.21 -0.04 1.21 0.83 3k7nA1 ILE 324 HG23 0.08 -0.00 -0.22 -0.04 0.93 0.75 3k7nA1 ILE 324 HD13 -0.09 -0.04 -0.07 -0.04 0.88 0.64 3k7nA1 VAL 325 H 0.09 0.63 0.37 -0.55 8.24 8.78 3k7nA1 VAL 325 HA 0.17 0.19 1.10 -0.75 4.13 4.83 3k7nA1 VAL 325 HB 0.08 -0.05 0.00 -0.04 2.12 2.11 3k7nA1 VAL 325 HG13 0.14 0.02 -0.15 -0.04 0.97 0.95 3k7nA1 VAL 325 HG23 0.12 -0.01 -0.32 -0.04 0.95 0.70 3k7nA1 GLN 326 H 0.30 0.97 0.39 -0.55 8.47 9.59 3k7nA1 GLN 326 HA 0.03 0.10 0.88 -0.75 4.36 4.62 3k7nA1 GLN 326 HB2 0.25 -0.07 0.08 -0.04 2.15 2.38 3k7nA1 GLN 326 HB3 0.26 -0.03 0.17 -0.04 2.02 2.38 3k7nA1 GLN 326 HG2 -0.02 -0.02 -0.29 -0.04 2.40 2.03 3k7nA1 GLN 326 HG3 -0.26 0.18 -0.01 -0.04 2.39 2.26 3k7nA1 GLN 326 HE21 -0.03 -0.00 -0.00 -0.04 6.97 6.89 3k7nA1 GLN 326 HE22 -0.02 0.00 -0.15 -0.04 7.69 7.48 3k7nA1 ASP 327 H -0.02 0.56 0.25 -0.55 8.40 8.64 3k7nA1 ASP 327 HA -0.06 0.08 0.78 -0.75 4.63 4.68 3k7nA1 ASP 327 HB2 -0.04 -0.05 0.03 -0.04 2.71 2.61 3k7nA1 ASP 327 HB3 0.03 -0.00 0.13 -0.04 2.70 2.81 3k7nA1 TYR 328 H -0.34 0.30 0.06 -0.55 8.29 7.76 3k7nA1 TYR 328 HA -0.10 0.17 0.29 -0.75 4.56 4.17 3k7nA1 TYR 328 HB2 -0.04 0.01 0.11 -0.04 3.06 3.10 3k7nA1 TYR 328 HB3 -0.03 -0.00 -0.06 -0.04 2.98 2.85 3k7nA1 TYR 328 HD2 -0.00 0.18 0.03 -0.04 7.15 7.32 3k7nA1 TYR 328 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 3k7nA1 ASN 329 H -0.28 0.24 -0.21 -0.55 8.53 7.73 3k7nA1 ASN 329 HA -0.03 0.10 0.50 -0.75 4.76 4.58 3k7nA1 ASN 329 HB2 -0.11 0.21 -0.20 -0.04 2.88 2.74 3k7nA1 ASN 329 HB3 -0.36 -0.03 -0.06 -0.04 2.79 2.30 3k7nA1 ASN 329 HD21 0.02 0.00 0.04 -0.04 7.03 7.06 3k7nA1 ASN 329 HD22 0.07 0.11 0.04 -0.04 7.74 7.92 3k7nA1 ARG 330 H 0.01 0.19 0.10 -0.55 8.46 8.20 3k7nA1 ARG 330 HA 0.05 0.12 0.40 -0.75 4.34 4.16 3k7nA1 ARG 330 HB2 -0.00 -0.03 0.12 -0.04 1.90 1.95 3k7nA1 ARG 330 HB3 -0.01 0.02 0.01 -0.04 1.80 1.78 3k7nA1 ARG 330 HG2 -0.04 0.04 0.04 -0.04 1.67 1.67 3k7nA1 ARG 330 HG3 0.04 -0.00 0.03 -0.04 1.67 1.70 3k7nA1 ARG 330 HD2 -0.01 -0.01 0.03 -0.04 3.22 3.19 3k7nA1 ARG 330 HD3 -0.03 -0.00 0.01 -0.04 3.22 3.16 3k7nA1 ARG 331 H -0.04 0.05 -0.28 -0.55 8.46 7.64 3k7nA1 ARG 331 HA -0.02 0.11 0.57 -0.75 4.34 4.25 3k7nA1 ARG 331 HB2 -0.05 0.03 0.11 -0.04 1.90 1.95 3k7nA1 ARG 331 HB3 -0.03 -0.08 0.01 -0.04 1.80 1.67 3k7nA1 ARG 331 HG2 -0.01 0.04 -0.02 -0.04 1.67 1.65 3k7nA1 ARG 331 HG3 -0.01 0.02 0.03 -0.04 1.67 1.68 3k7nA1 ARG 331 HD2 -0.00 -0.05 0.01 -0.04 3.22 3.14 3k7nA1 ARG 331 HD3 0.00 0.06 0.01 -0.04 3.22 3.25 3k7nA1 ILE 332 H -0.01 0.30 0.25 -0.55 8.25 8.23 3k7nA1 ILE 332 HA -0.06 0.06 0.37 -0.75 4.18 3.79 3k7nA1 ILE 332 HB -0.01 0.01 0.01 -0.04 1.89 1.86 3k7nA1 ILE 332 HG12 0.00 0.02 0.13 -0.04 1.49 1.61 3k7nA1 ILE 332 HG13 0.00 -0.06 -0.04 -0.04 1.21 1.07 3k7nA1 ILE 332 HG23 -0.01 0.05 0.07 -0.04 0.93 1.01 3k7nA1 ILE 332 HD13 0.02 0.04 -0.06 -0.04 0.88 0.83 3k7nA1 SER 333 H -0.02 0.08 -0.24 -0.55 8.46 7.74 3k7nA1 SER 333 HA -0.05 0.12 0.32 -0.75 4.49 4.12 3k7nA1 SER 333 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 3k7nA1 SER 333 HB3 0.02 0.02 0.07 -0.04 3.93 3.99 3k7nA1 LEU 334 H -0.07 0.29 -0.51 -0.55 8.37 7.53 3k7nA1 LEU 334 HA -0.06 0.12 0.52 -0.75 4.35 4.18 3k7nA1 LEU 334 HB2 -0.12 0.10 0.04 -0.04 1.64 1.62 3k7nA1 LEU 334 HB3 0.04 0.03 -0.12 -0.04 1.64 1.54 3k7nA1 LEU 334 HG -0.02 -0.09 -0.09 -0.04 1.64 1.39 3k7nA1 LEU 334 HD13 0.06 0.01 -0.05 -0.04 0.93 0.90 3k7nA1 LEU 334 HD23 -0.01 0.04 -0.37 -0.04 0.89 0.51 3k7nA1 VAL 335 H -0.16 0.39 0.08 -0.55 8.24 8.01 3k7nA1 VAL 335 HA -0.11 0.07 0.51 -0.75 4.13 3.85 3k7nA1 VAL 335 HB -0.11 0.01 0.06 -0.04 2.12 2.04 3k7nA1 VAL 335 HG13 -0.06 0.02 -0.02 -0.04 0.97 0.87 3k7nA1 VAL 335 HG23 -0.48 0.04 0.01 -0.04 0.95 0.48 3k7nA1 ALA 336 H -0.06 0.76 -0.14 -0.55 8.40 8.42 3k7nA1 ALA 336 HA 0.00 0.00 0.28 -0.75 4.34 3.87 3k7nA1 ALA 336 HB3 -0.03 0.01 0.01 -0.04 1.41 1.36 3k7nA1 SER 337 H -0.07 0.24 -0.43 -0.55 8.46 7.65 3k7nA1 SER 337 HA -0.13 0.08 0.56 -0.75 4.49 4.24 3k7nA1 SER 337 HB2 -0.07 0.12 0.11 -0.04 3.95 4.06 3k7nA1 SER 337 HB3 -0.14 -0.02 0.05 -0.04 3.93 3.77 3k7nA1 THR 338 H 0.03 0.44 -0.07 -0.55 8.28 8.13 3k7nA1 THR 338 HA 0.02 0.04 0.60 -0.75 4.39 4.29 3k7nA1 THR 338 HB 0.18 0.09 0.14 -0.04 4.32 4.69 3k7nA1 THR 338 HG23 0.09 -0.01 -0.07 -0.04 1.22 1.19 3k7nA1 ILE 339 H 0.06 0.64 -0.13 -0.55 8.25 8.28 3k7nA1 ILE 339 HA 0.13 -0.02 0.34 -0.75 4.18 3.87 3k7nA1 ILE 339 HB 0.06 0.15 0.09 -0.04 1.89 2.15 3k7nA1 ILE 339 HG12 0.05 0.16 -0.09 -0.04 1.49 1.57 3k7nA1 ILE 339 HG13 0.08 -0.05 -0.12 -0.04 1.21 1.09 3k7nA1 ILE 339 HG23 0.14 -0.02 -0.26 -0.04 0.93 0.76 3k7nA1 ILE 339 HD13 0.11 -0.03 -0.14 -0.04 0.88 0.78 3k7nA1 THR 340 H 0.02 0.66 -0.14 -0.55 8.28 8.27 3k7nA1 THR 340 HA 0.22 0.01 0.47 -0.75 4.39 4.34 3k7nA1 THR 340 HB -0.16 0.05 0.12 -0.04 4.32 4.29 3k7nA1 THR 340 HG23 -0.44 -0.01 -0.10 -0.04 1.22 0.63 3k7nA1 HIS 341 H 0.06 0.73 -0.14 -0.55 8.41 8.51 3k7nA1 HIS 341 HA -0.13 -0.05 0.31 -0.75 4.63 4.00 3k7nA1 HIS 341 HB2 -0.12 0.12 0.10 -0.04 3.26 3.32 3k7nA1 HIS 341 HB3 -0.03 -0.01 0.18 -0.04 3.20 3.30 3k7nA1 HIS 341 HD2 0.06 -0.03 -0.46 -0.04 6.97 6.50 3k7nA1 HIS 341 HE1 0.33 -0.01 -0.19 -0.04 7.75 7.84 3k7nA1 GLU 342 H 0.21 0.72 -0.10 -0.55 8.60 8.89 3k7nA1 GLU 342 HA 0.28 -0.00 0.41 -0.75 4.29 4.23 3k7nA1 GLU 342 HB2 0.17 0.12 0.02 -0.04 2.09 2.36 3k7nA1 GLU 342 HB3 0.17 -0.07 -0.15 -0.04 1.99 1.90 3k7nA1 GLU 342 HG2 0.16 0.12 -0.05 -0.04 2.34 2.54 3k7nA1 GLU 342 HG3 0.13 0.04 -0.06 -0.04 2.34 2.41 3k7nA1 LEU 343 H 0.17 0.52 -0.25 -0.55 8.37 8.26 3k7nA1 LEU 343 HA 0.13 -0.01 0.53 -0.75 4.35 4.24 3k7nA1 LEU 343 HB2 0.15 0.09 0.05 -0.04 1.64 1.89 3k7nA1 LEU 343 HB3 0.29 0.13 0.03 -0.04 1.64 2.05 3k7nA1 LEU 343 HG -0.24 0.02 -0.17 -0.04 1.64 1.21 3k7nA1 LEU 343 HD13 0.01 -0.03 -0.12 -0.04 0.93 0.76 3k7nA1 LEU 343 HD23 -0.21 -0.01 -0.15 -0.04 0.89 0.48 3k7nA1 GLY 344 H 0.21 0.88 -0.10 -0.55 8.43 8.88 3k7nA1 GLY 344 HA2 0.22 -0.02 0.38 -0.51 4.01 4.08 3k7nA1 GLY 344 HA3 0.08 0.04 0.21 -0.51 4.01 3.83 3k7nA1 HIS 345 H -0.13 0.45 -0.22 -0.55 8.41 7.97 3k7nA1 HIS 345 HA -0.19 0.29 0.52 -0.75 4.63 4.50 3k7nA1 HIS 345 HB2 -0.04 0.16 0.12 -0.04 3.26 3.46 3k7nA1 HIS 345 HB3 -0.11 -0.04 -0.18 -0.04 3.20 2.83 3k7nA1 HIS 345 HD2 0.10 -0.08 -0.07 -0.04 6.97 6.87 3k7nA1 HIS 345 HE1 -0.92 -0.20 -0.06 -0.04 7.75 6.53 3k7nA1 ASN 346 H 0.07 0.37 -0.22 -0.55 8.53 8.21 3k7nA1 ASN 346 HA 0.01 0.24 0.45 -0.75 4.76 4.70 3k7nA1 ASN 346 HB2 0.07 0.15 0.14 -0.04 2.88 3.19 3k7nA1 ASN 346 HB3 0.05 -0.14 -0.06 -0.04 2.79 2.60 3k7nA1 ASN 346 HD21 0.16 0.23 0.20 -0.04 7.03 7.58 3k7nA1 ASN 346 HD22 0.12 0.35 0.13 -0.04 7.74 8.30 3k7nA1 LEU 347 H -0.03 0.57 -0.26 -0.55 8.37 8.11 3k7nA1 LEU 347 HA -0.24 0.05 0.70 -0.75 4.35 4.10 3k7nA1 LEU 347 HB2 0.04 0.11 0.12 -0.04 1.64 1.87 3k7nA1 LEU 347 HB3 0.24 -0.01 0.17 -0.04 1.64 2.00 3k7nA1 LEU 347 HG -0.01 -0.03 -0.10 -0.04 1.64 1.46 3k7nA1 LEU 347 HD13 -0.21 -0.01 -0.19 -0.04 0.93 0.49 3k7nA1 LEU 347 HD23 0.15 -0.01 -0.06 -0.04 0.89 0.93 3k7nA1 GLY 348 H -0.35 0.08 -0.50 -0.55 8.43 7.11 3k7nA1 GLY 348 HA2 -0.32 -0.03 0.27 -0.51 4.01 3.42 3k7nA1 GLY 348 HA3 -0.43 0.09 0.30 -0.51 4.01 3.46 3k7nA1 ILE 349 H -0.10 0.40 -0.16 -0.55 8.25 7.84 3k7nA1 ILE 349 HA 0.03 0.03 0.55 -0.75 4.18 4.03 3k7nA1 ILE 349 HB -0.07 0.02 -0.18 -0.04 1.89 1.62 3k7nA1 ILE 349 HG12 0.07 -0.02 -0.09 -0.04 1.49 1.40 3k7nA1 ILE 349 HG13 0.03 0.14 -0.22 -0.04 1.21 1.12 3k7nA1 ILE 349 HG23 0.04 0.01 -0.07 -0.04 0.93 0.88 3k7nA1 ILE 349 HD13 -0.09 -0.04 -0.04 -0.04 0.88 0.67 3k7nA1 HIS 350 H 0.17 0.10 0.13 -0.55 8.41 8.27 3k7nA1 HIS 350 HA -0.00 0.14 0.69 -0.75 4.63 4.70 3k7nA1 HIS 350 HB2 0.02 0.01 0.04 -0.04 3.26 3.28 3k7nA1 HIS 350 HB3 -0.00 -0.08 0.13 -0.04 3.20 3.21 3k7nA1 HIS 350 HD2 -0.04 -0.04 0.02 -0.04 6.97 6.86 3k7nA1 HIS 350 HE1 0.01 0.06 -0.03 -0.04 7.75 7.75 3k7nA1 HIS 351 H -0.01 0.07 0.09 -0.55 8.41 8.01 3k7nA1 HIS 351 HA 0.07 0.18 0.46 -0.75 4.63 4.59 3k7nA1 HIS 351 HB2 0.12 -0.06 0.08 -0.04 3.26 3.36 3k7nA1 HIS 351 HB3 0.10 0.01 0.09 -0.04 3.20 3.36 3k7nA1 HIS 351 HD2 0.32 0.19 -0.09 -0.04 6.97 7.35 3k7nA1 HIS 351 HE1 0.10 -0.03 0.04 -0.04 7.75 7.82 3k7nA1 ASP 352 H 0.15 0.31 -0.01 -0.55 8.40 8.30 3k7nA1 ASP 352 HA 0.08 -0.02 0.38 -0.75 4.63 4.31 3k7nA1 ASP 352 HB2 0.07 -0.00 -0.12 -0.04 2.71 2.61 3k7nA1 ASP 352 HB3 0.05 0.15 -0.10 -0.04 2.70 2.77 3k7nA1 LYS 353 H 0.06 0.05 0.17 -0.55 8.42 8.14 3k7nA1 LYS 353 HA 0.05 0.17 0.66 -0.75 4.32 4.44 3k7nA1 LYS 353 HB2 0.03 -0.04 0.10 -0.04 1.87 1.92 3k7nA1 LYS 353 HB3 0.03 -0.06 0.12 -0.04 1.79 1.83 3k7nA1 LYS 353 HG2 0.04 0.09 0.03 -0.04 1.46 1.58 3k7nA1 LYS 353 HG3 0.02 0.02 0.04 -0.04 1.46 1.50 3k7nA1 LYS 353 HD2 0.02 -0.03 0.06 -0.04 1.69 1.70 3k7nA1 LYS 353 HD3 0.04 0.04 0.05 -0.04 1.68 1.77 3k7nA1 LYS 353 HE2 0.03 0.06 -0.02 -0.04 2.99 3.02 3k7nA1 LYS 353 HE3 0.01 -0.00 0.01 -0.04 2.99 2.96 3k7nA1 ALA 354 H 0.02 0.16 0.13 -0.55 8.40 8.17 3k7nA1 ALA 354 HA 0.02 0.10 0.05 -0.75 4.34 3.75 3k7nA1 ALA 354 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 3k7nA1 SER 355 H 0.02 -0.08 -0.69 -0.55 8.46 7.17 3k7nA1 SER 355 HA 0.01 0.22 0.55 -0.75 4.49 4.52 3k7nA1 SER 355 HB2 0.02 0.01 0.06 -0.04 3.95 4.00 3k7nA1 SER 355 HB3 0.01 0.02 0.02 -0.04 3.93 3.94 3k7nA1 CYS 356 H 0.03 0.39 -0.02 -0.55 8.50 8.35 3k7nA1 CYS 356 HA 0.03 0.05 0.66 -0.75 4.58 4.56 3k7nA1 CYS 356 HB2 0.04 0.04 0.04 -0.04 2.97 3.05 3k7nA1 CYS 356 HB3 0.04 -0.21 0.16 -0.04 2.97 2.92 3k7nA1 ILE 357 H 0.02 -0.01 0.11 -0.55 8.25 7.81 3k7nA1 ILE 357 HA 0.02 0.16 0.21 -0.75 4.18 3.81 3k7nA1 ILE 357 HB 0.03 -0.04 0.27 -0.04 1.89 2.11 3k7nA1 ILE 357 HG12 0.03 -0.12 0.27 -0.04 1.49 1.63 3k7nA1 ILE 357 HG13 0.04 -0.39 0.28 -0.04 1.21 1.09 3k7nA1 ILE 357 HG23 0.02 0.01 -0.01 -0.04 0.93 0.91 3k7nA1 ILE 357 HD13 0.03 0.10 0.15 -0.04 0.88 1.11 3k7nA1 CYS 358 H 0.01 0.16 0.22 -0.55 8.50 8.35 3k7nA1 CYS 358 HA 0.02 -0.03 -0.03 -0.75 4.58 3.79 3k7nA1 CYS 358 HB2 0.02 0.20 -0.24 -0.04 2.97 2.90 3k7nA1 CYS 358 HB3 0.02 0.13 -0.12 -0.04 2.97 2.97 3k7nA1 ILE 359 H 0.02 0.18 0.09 -0.55 8.25 7.99 3k7nA1 ILE 359 HA 0.01 0.25 0.81 -0.75 4.18 4.50 3k7nA1 ILE 359 HB 0.01 -0.07 0.01 -0.04 1.89 1.80 3k7nA1 ILE 359 HG12 0.01 -0.06 0.01 -0.04 1.49 1.41 3k7nA1 ILE 359 HG13 0.01 0.09 0.14 -0.04 1.21 1.42 3k7nA1 ILE 359 HG23 0.00 -0.02 -0.00 -0.04 0.93 0.88 3k7nA1 ILE 359 HD13 0.01 0.00 -0.34 -0.04 0.88 0.52 3k7nA1 PRO 360 HA 0.01 0.08 0.45 -0.51 4.44 4.47 3k7nA1 PRO 360 HB2 0.02 0.03 -0.01 -0.04 2.28 2.29 3k7nA1 PRO 360 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 3k7nA1 PRO 360 HG2 0.03 -0.12 0.19 -0.04 2.03 2.09 3k7nA1 PRO 360 HG3 -0.01 0.04 0.11 -0.04 2.03 2.13 3k7nA1 PRO 360 HD2 0.01 0.17 0.56 -0.04 3.68 4.38 3k7nA1 PRO 360 HD3 -0.01 0.07 -0.00 -0.04 3.65 3.67 3k7nA1 GLY 361 H 0.06 0.07 -0.02 -0.55 8.43 8.00 3k7nA1 GLY 361 HA2 0.04 0.01 0.05 -0.51 4.01 3.61 3k7nA1 GLY 361 HA3 0.10 0.07 0.29 -0.51 4.01 3.96 3k7nA1 PRO 362 HA -0.00 0.09 0.53 -0.51 4.44 4.54 3k7nA1 PRO 362 HB2 -0.04 0.15 -0.01 -0.04 2.28 2.34 3k7nA1 PRO 362 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 3k7nA1 PRO 362 HG2 -0.05 0.14 -0.08 -0.04 2.03 2.01 3k7nA1 PRO 362 HG3 -0.02 -0.10 0.10 -0.04 2.03 1.96 3k7nA1 PRO 362 HD2 0.02 0.23 0.15 -0.04 3.68 4.03 3k7nA1 PRO 362 HD3 0.01 0.07 0.15 -0.04 3.65 3.83 3k7nA1 CYS 363 H -0.01 0.08 0.17 -0.55 8.50 8.18 3k7nA1 CYS 363 HA -0.06 0.32 0.76 -0.75 4.58 4.84 3k7nA1 CYS 363 HB2 -0.01 -0.02 0.07 -0.04 2.97 2.96 3k7nA1 CYS 363 HB3 -0.03 -0.19 0.10 -0.04 2.97 2.81 3k7nA1 ILE 364 H -0.27 0.62 0.20 -0.55 8.25 8.25 3k7nA1 ILE 364 HA -0.21 0.08 0.25 -0.75 4.18 3.54 3k7nA1 ILE 364 HB -1.13 -0.08 -0.08 -0.04 1.89 0.56 3k7nA1 ILE 364 HG12 -0.40 -0.05 -0.22 -0.04 1.49 0.78 3k7nA1 ILE 364 HG13 -0.85 0.06 -0.36 -0.04 1.21 0.02 3k7nA1 ILE 364 HG23 -0.51 0.03 -0.24 -0.04 0.93 0.18 3k7nA1 ILE 364 HD13 -0.34 0.06 -0.24 -0.04 0.88 0.31 3k7nA1 MET 365 H -0.10 -0.11 -0.28 -0.55 8.47 7.44 3k7nA1 MET 365 HA 0.05 0.35 0.56 -0.75 4.52 4.73 3k7nA1 MET 365 HB2 0.02 -0.16 0.02 -0.04 2.15 2.00 3k7nA1 MET 365 HB3 -0.06 0.10 0.02 -0.04 2.03 2.04 3k7nA1 MET 365 HG2 -0.03 -0.16 -0.10 -0.04 2.63 2.30 3k7nA1 MET 365 HG3 0.02 0.07 -0.11 -0.04 2.56 2.49 3k7nA1 MET 365 HE3 -1.01 0.05 -0.24 -0.04 2.10 0.86 3k7nA1 LEU 366 H 0.02 0.38 -0.35 -0.55 8.37 7.86 3k7nA1 LEU 366 HA 0.04 -0.04 0.53 -0.75 4.35 4.13 3k7nA1 LEU 366 HB2 -0.00 -0.01 0.14 -0.04 1.64 1.72 3k7nA1 LEU 366 HB3 -0.02 0.06 -0.08 -0.04 1.64 1.56 3k7nA1 LEU 366 HG -0.02 -0.10 0.08 -0.04 1.64 1.57 3k7nA1 LEU 366 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 3k7nA1 LEU 366 HD23 -0.02 0.04 0.08 -0.04 0.89 0.96 3k7nA1 LYS 367 H -0.03 0.10 0.21 -0.55 8.42 8.14 3k7nA1 LYS 367 HA -0.19 0.12 0.48 -0.75 4.32 3.99 3k7nA1 LYS 367 HB2 -0.52 -0.00 0.16 -0.04 1.87 1.47 3k7nA1 LYS 367 HB3 -0.18 -0.03 0.11 -0.04 1.79 1.65 3k7nA1 LYS 367 HG2 -0.21 -0.01 -0.10 -0.04 1.46 1.10 3k7nA1 LYS 367 HG3 -0.46 0.02 0.14 -0.04 1.46 1.12 3k7nA1 LYS 367 HD2 -0.47 -0.00 0.05 -0.04 1.69 1.23 3k7nA1 LYS 367 HD3 -0.16 -0.01 0.02 -0.04 1.68 1.49 3k7nA1 LYS 367 HE2 -0.09 -0.02 0.01 -0.04 2.99 2.85 3k7nA1 LYS 367 HE3 -0.09 0.01 0.05 -0.04 2.99 2.91 3k7nA1 LYS 368 H -0.07 0.10 -0.28 -0.55 8.42 7.61 3k7nA1 LYS 368 HA -0.12 0.18 0.80 -0.75 4.32 4.43 3k7nA1 LYS 368 HB2 -0.09 0.02 -0.20 -0.04 1.87 1.56 3k7nA1 LYS 368 HB3 -0.06 -0.06 -0.00 -0.04 1.79 1.63 3k7nA1 LYS 368 HG2 -0.05 -0.04 -0.21 -0.04 1.46 1.12 3k7nA1 LYS 368 HG3 -0.08 0.08 0.02 -0.04 1.46 1.44 3k7nA1 LYS 368 HD2 -0.07 -0.02 -0.04 -0.04 1.69 1.52 3k7nA1 LYS 368 HD3 -0.05 -0.04 -0.05 -0.04 1.68 1.50 3k7nA1 LYS 368 HE2 -0.05 -0.04 -0.02 -0.04 2.99 2.84 3k7nA1 LYS 368 HE3 -0.07 0.06 -0.01 -0.04 2.99 2.93 3k7nA1 ARG 369 H -0.09 0.28 0.13 -0.55 8.46 8.23 3k7nA1 ARG 369 HA -0.04 0.12 0.86 -0.75 4.34 4.53 3k7nA1 ARG 369 HB2 -0.07 -0.01 -0.07 -0.04 1.90 1.72 3k7nA1 ARG 369 HB3 -0.05 0.13 -0.01 -0.04 1.80 1.83 3k7nA1 ARG 369 HG2 -0.06 -0.04 -0.08 -0.04 1.67 1.46 3k7nA1 ARG 369 HG3 -0.05 -0.02 -0.33 -0.04 1.67 1.22 3k7nA1 ARG 369 HD2 -0.09 -0.06 -0.12 -0.04 3.22 2.90 3k7nA1 ARG 369 HD3 -0.09 -0.02 -0.21 -0.04 3.22 2.87 3k7nA1 THR 370 H -0.02 0.00 0.17 -0.55 8.28 7.89 3k7nA1 THR 370 HA -0.00 0.20 0.72 -0.75 4.39 4.55 3k7nA1 THR 370 HB -0.00 -0.00 0.09 -0.04 4.32 4.36 3k7nA1 THR 370 HG23 -0.02 0.00 -0.17 -0.04 1.22 1.00 3k7nA1 ALA 371 H -0.02 -0.07 0.17 -0.55 8.40 7.94 3k7nA1 ALA 371 HA -0.00 0.21 0.71 -0.75 4.34 4.50 3k7nA1 ALA 371 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3k7nA1 PRO 372 HA -0.20 0.07 0.45 -0.51 4.44 4.25 3k7nA1 PRO 372 HB2 -0.55 0.07 -0.10 -0.04 2.28 1.65 3k7nA1 PRO 372 HB3 -0.20 0.03 -0.04 -0.04 2.02 1.77 3k7nA1 PRO 372 HG2 0.08 0.03 0.05 -0.04 2.03 2.15 3k7nA1 PRO 372 HG3 0.03 -0.00 0.01 -0.04 2.03 2.04 3k7nA1 PRO 372 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 3k7nA1 PRO 372 HD3 -0.03 0.09 -0.01 -0.04 3.65 3.66 3k7nA1 ALA 373 H -0.37 0.18 0.16 -0.55 8.40 7.83 3k7nA1 ALA 373 HA -0.19 0.22 0.70 -0.75 4.34 4.32 3k7nA1 ALA 373 HB3 -0.19 -0.01 -0.16 -0.04 1.41 1.01 3k7nA1 PHE 374 H 0.01 0.21 0.11 -0.55 8.34 8.12 3k7nA1 PHE 374 HA -0.09 0.25 0.97 -0.75 4.62 5.00 3k7nA1 PHE 374 HB2 -0.04 0.01 -0.01 -0.04 3.15 3.06 3k7nA1 PHE 374 HB3 -0.04 0.03 0.06 -0.04 3.06 3.07 3k7nA1 PHE 374 HD2 -0.03 0.03 -0.07 -0.04 7.28 7.17 3k7nA1 PHE 374 HE2 -0.02 -0.00 -0.09 -0.04 7.38 7.23 3k7nA1 PHE 374 HZ -0.01 -0.05 -0.07 -0.04 7.32 7.14 3k7nA1 GLN 375 H -0.06 0.15 0.17 -0.55 8.47 8.19 3k7nA1 GLN 375 HA -0.02 0.28 0.82 -0.75 4.36 4.69 3k7nA1 GLN 375 HB2 0.06 0.03 0.18 -0.04 2.15 2.38 3k7nA1 GLN 375 HB3 0.06 0.10 -0.19 -0.04 2.02 1.95 3k7nA1 GLN 375 HG2 0.03 -0.06 -0.10 -0.04 2.40 2.22 3k7nA1 GLN 375 HG3 0.04 0.01 -0.17 -0.04 2.39 2.23 3k7nA1 GLN 375 HE21 0.02 0.00 0.01 -0.04 6.97 6.97 3k7nA1 GLN 375 HE22 0.04 0.02 0.02 -0.04 7.69 7.73 3k7nA1 PHE 376 H 0.21 0.30 0.17 -0.55 8.34 8.47 3k7nA1 PHE 376 HA -0.07 -0.08 0.74 -0.75 4.62 4.45 3k7nA1 PHE 376 HB2 -0.08 0.09 0.07 -0.04 3.15 3.19 3k7nA1 PHE 376 HB3 -0.07 -0.04 0.02 -0.04 3.06 2.93 3k7nA1 PHE 376 HD2 -0.17 -0.01 -0.01 -0.04 7.28 7.04 3k7nA1 PHE 376 HE2 -0.54 0.09 -0.19 -0.04 7.38 6.70 3k7nA1 PHE 376 HZ -1.06 0.06 -0.16 -0.04 7.32 6.12 3k7nA1 SER 377 H 0.08 0.04 0.18 -0.55 8.46 8.22 3k7nA1 SER 377 HA 0.05 0.15 0.65 -0.75 4.49 4.59 3k7nA1 SER 377 HB2 0.05 0.04 0.21 -0.04 3.95 4.21 3k7nA1 SER 377 HB3 0.04 0.05 0.17 -0.04 3.93 4.16 3k7nA1 SER 378 H 0.05 0.21 0.21 -0.55 8.46 8.38 3k7nA1 SER 378 HA 0.05 0.15 0.53 -0.75 4.49 4.47 3k7nA1 SER 378 HB2 0.03 0.08 0.11 -0.04 3.95 4.13 3k7nA1 SER 378 HB3 0.03 0.08 0.17 -0.04 3.93 4.17 3k7nA1 CYS 379 H 0.05 -0.02 -0.34 -0.55 8.50 7.64 3k7nA1 CYS 379 HA 0.05 0.15 0.40 -0.75 4.58 4.43 3k7nA1 CYS 379 HB2 0.06 -0.01 -0.08 -0.04 2.97 2.90 3k7nA1 CYS 379 HB3 0.05 0.09 0.04 -0.04 2.97 3.10 3k7nA1 SER 380 H 0.08 0.08 -0.15 -0.55 8.46 7.92 3k7nA1 SER 380 HA 0.08 0.14 0.56 -0.75 4.49 4.52 3k7nA1 SER 380 HB2 0.22 0.02 0.12 -0.04 3.95 4.27 3k7nA1 SER 380 HB3 0.21 0.11 0.01 -0.04 3.93 4.22 3k7nA1 ILE 381 H 0.06 0.50 -0.09 -0.55 8.25 8.17 3k7nA1 ILE 381 HA -0.01 0.07 0.28 -0.75 4.18 3.77 3k7nA1 ILE 381 HB 0.04 -0.00 0.14 -0.04 1.89 2.02 3k7nA1 ILE 381 HG12 0.05 0.00 -0.17 -0.04 1.49 1.34 3k7nA1 ILE 381 HG13 0.00 0.08 -0.05 -0.04 1.21 1.20 3k7nA1 ILE 381 HG23 0.05 0.02 -0.11 -0.04 0.93 0.86 3k7nA1 ILE 381 HD13 -0.21 -0.03 -0.09 -0.04 0.88 0.51 3k7nA1 ARG 382 H 0.05 0.55 -0.12 -0.55 8.46 8.39 3k7nA1 ARG 382 HA 0.04 0.04 0.49 -0.75 4.34 4.15 3k7nA1 ARG 382 HB2 0.04 0.06 0.14 -0.04 1.90 2.10 3k7nA1 ARG 382 HB3 0.05 0.03 0.13 -0.04 1.80 1.96 3k7nA1 ARG 382 HG2 0.02 -0.00 0.02 -0.04 1.67 1.67 3k7nA1 ARG 382 HG3 0.03 -0.03 -0.00 -0.04 1.67 1.62 3k7nA1 ARG 382 HD2 0.04 0.02 -0.08 -0.04 3.22 3.16 3k7nA1 ARG 382 HD3 0.03 -0.01 -0.32 -0.04 3.22 2.89 3k7nA1 GLU 383 H 0.08 0.39 -0.25 -0.55 8.60 8.27 3k7nA1 GLU 383 HA 0.07 0.00 0.38 -0.75 4.29 3.99 3k7nA1 GLU 383 HB2 0.09 0.04 0.18 -0.04 2.09 2.36 3k7nA1 GLU 383 HB3 0.10 0.03 0.13 -0.04 1.99 2.22 3k7nA1 GLU 383 HG2 0.13 0.14 0.05 -0.04 2.34 2.62 3k7nA1 GLU 383 HG3 0.10 -0.06 0.10 -0.04 2.34 2.45 3k7nA1 TYR 384 H 0.18 0.49 -0.16 -0.55 8.29 8.24 3k7nA1 TYR 384 HA 0.08 0.18 0.54 -0.75 4.56 4.60 3k7nA1 TYR 384 HB2 -0.05 -0.03 0.06 -0.04 3.06 3.00 3k7nA1 TYR 384 HB3 -0.05 0.10 0.16 -0.04 2.98 3.14 3k7nA1 TYR 384 HD2 0.01 0.08 0.05 -0.04 7.15 7.25 3k7nA1 TYR 384 HE2 0.01 0.03 -0.01 -0.04 6.85 6.84 3k7nA1 ARG 385 H 0.11 0.55 0.02 -0.55 8.46 8.59 3k7nA1 ARG 385 HA -0.28 0.05 0.52 -0.75 4.34 3.87 3k7nA1 ARG 385 HB2 0.01 0.07 0.21 -0.04 1.90 2.15 3k7nA1 ARG 385 HB3 -0.04 -0.05 0.07 -0.04 1.80 1.73 3k7nA1 ARG 385 HG2 -0.01 0.05 0.09 -0.04 1.67 1.76 3k7nA1 ARG 385 HG3 0.11 0.15 0.10 -0.04 1.67 1.98 3k7nA1 ARG 385 HD2 0.03 0.01 -0.00 -0.04 3.22 3.21 3k7nA1 ARG 385 HD3 0.04 -0.07 -0.06 -0.04 3.22 3.09 3k7nA1 GLU 386 H 0.00 0.46 -0.27 -0.55 8.60 8.24 3k7nA1 GLU 386 HA -0.06 0.02 0.50 -0.75 4.29 4.00 3k7nA1 GLU 386 HB2 0.04 0.11 0.14 -0.04 2.09 2.34 3k7nA1 GLU 386 HB3 0.00 -0.06 -0.00 -0.04 1.99 1.89 3k7nA1 GLU 386 HG2 -0.01 -0.04 0.02 -0.04 2.34 2.27 3k7nA1 GLU 386 HG3 0.01 0.21 0.06 -0.04 2.34 2.57 3k7nA1 TYR 387 H 0.09 0.60 -0.05 -0.55 8.29 8.39 3k7nA1 TYR 387 HA -0.04 -0.04 0.45 -0.75 4.56 4.18 3k7nA1 TYR 387 HB2 0.01 -0.01 0.17 -0.04 3.06 3.19 3k7nA1 TYR 387 HB3 -0.05 0.21 0.28 -0.04 2.98 3.38 3k7nA1 TYR 387 HD2 -0.01 0.06 -0.00 -0.04 7.15 7.15 3k7nA1 TYR 387 HE2 0.01 0.05 -0.04 -0.04 6.85 6.84 3k7nA1 LEU 388 H -0.24 0.60 -0.17 -0.55 8.37 8.02 3k7nA1 LEU 388 HA -0.63 -0.03 0.31 -0.75 4.35 3.24 3k7nA1 LEU 388 HB2 -0.38 0.13 0.16 -0.04 1.64 1.51 3k7nA1 LEU 388 HB3 -0.41 -0.05 0.01 -0.04 1.64 1.14 3k7nA1 LEU 388 HG -0.78 0.18 0.03 -0.04 1.64 1.03 3k7nA1 LEU 388 HD13 -0.37 -0.01 -0.00 -0.04 0.93 0.51 3k7nA1 LEU 388 HD23 -0.06 -0.03 -0.02 -0.04 0.89 0.75 3k7nA1 LEU 389 H -0.27 0.44 -0.10 -0.55 8.37 7.90 3k7nA1 LEU 389 HA -0.36 0.02 0.52 -0.75 4.35 3.78 3k7nA1 LEU 389 HB2 -0.14 0.08 0.24 -0.04 1.64 1.78 3k7nA1 LEU 389 HB3 -0.13 -0.05 0.02 -0.04 1.64 1.45 3k7nA1 LEU 389 HG -0.10 -0.03 0.07 -0.04 1.64 1.53 3k7nA1 LEU 389 HD13 -0.18 0.02 0.06 -0.04 0.93 0.78 3k7nA1 LEU 389 HD23 -0.07 0.01 0.01 -0.04 0.89 0.80 3k7nA1 ARG 390 H -0.19 0.58 -0.13 -0.55 8.46 8.16 3k7nA1 ARG 390 HA -0.11 0.01 0.39 -0.75 4.34 3.88 3k7nA1 ARG 390 HB2 -0.06 -0.07 0.08 -0.04 1.90 1.82 3k7nA1 ARG 390 HB3 -0.07 0.11 0.16 -0.04 1.80 1.95 3k7nA1 ARG 390 HG2 -0.04 0.03 -0.24 -0.04 1.67 1.37 3k7nA1 ARG 390 HG3 -0.03 -0.07 0.02 -0.04 1.67 1.54 3k7nA1 ARG 390 HD2 0.01 -0.07 -0.01 -0.04 3.22 3.11 3k7nA1 ARG 390 HD3 0.04 0.04 -0.01 -0.04 3.22 3.25 3k7nA1 ASP 391 H -0.37 0.63 0.07 -0.55 8.40 8.19 3k7nA1 ASP 391 HA -0.13 0.13 0.82 -0.75 4.63 4.70 3k7nA1 ASP 391 HB2 -0.69 0.06 0.05 -0.04 2.71 2.09 3k7nA1 ASP 391 HB3 -0.15 -0.07 0.02 -0.04 2.70 2.47 3k7nA1 ARG 392 H -0.44 0.41 -0.10 -0.55 8.46 7.78 3k7nA1 ARG 392 HA -0.57 0.13 0.34 -0.75 4.34 3.48 3k7nA1 ARG 392 HB2 -0.12 0.05 -0.44 -0.04 1.90 1.35 3k7nA1 ARG 392 HB3 0.00 -0.12 0.15 -0.04 1.80 1.79 3k7nA1 ARG 392 HG2 -0.44 -0.05 0.02 -0.04 1.67 1.15 3k7nA1 ARG 392 HG3 -0.31 0.26 -0.07 -0.04 1.67 1.50 3k7nA1 ARG 392 HD2 0.03 -0.09 -0.03 -0.04 3.22 3.10 3k7nA1 ARG 392 HD3 -0.08 0.03 -0.01 -0.04 3.22 3.11 3k7nA1 PRO 393 HA 0.01 0.07 0.37 -0.51 4.44 4.37 3k7nA1 PRO 393 HB2 0.08 -0.11 -0.08 -0.04 2.28 2.13 3k7nA1 PRO 393 HB3 0.06 0.09 -0.05 -0.04 2.02 2.08 3k7nA1 PRO 393 HG2 0.06 0.01 0.04 -0.04 2.03 2.10 3k7nA1 PRO 393 HG3 -0.06 0.02 -0.03 -0.04 2.03 1.92 3k7nA1 PRO 393 HD2 -0.27 0.13 0.12 -0.04 3.68 3.62 3k7nA1 PRO 393 HD3 -0.54 0.08 -0.12 -0.04 3.65 3.03 3k7nA1 GLN 394 H 0.04 0.18 0.23 -0.55 8.47 8.37 3k7nA1 GLN 394 HA 0.07 0.14 0.23 -0.75 4.36 4.05 3k7nA1 GLN 394 HB2 0.03 -0.04 0.11 -0.04 2.15 2.21 3k7nA1 GLN 394 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 3k7nA1 GLN 394 HG2 0.03 0.07 0.23 -0.04 2.40 2.69 3k7nA1 GLN 394 HG3 0.02 -0.04 0.09 -0.04 2.39 2.42 3k7nA1 GLN 394 HE21 0.07 -0.10 0.03 -0.04 6.97 6.93 3k7nA1 GLN 394 HE22 0.03 0.26 0.17 -0.04 7.69 8.11 3k7nA1 CYS 395 H 0.05 0.09 -0.11 -0.55 8.50 7.98 3k7nA1 CYS 395 HA 0.04 0.07 0.14 -0.75 4.58 4.07 3k7nA1 CYS 395 HB2 0.04 0.02 0.15 -0.04 2.97 3.13 3k7nA1 CYS 395 HB3 0.03 0.01 0.13 -0.04 2.97 3.10 3k7nA1 ILE 396 H 0.07 0.28 -0.70 -0.55 8.25 7.35 3k7nA1 ILE 396 HA 0.10 0.30 0.70 -0.75 4.18 4.53 3k7nA1 ILE 396 HB 0.08 -0.06 0.11 -0.04 1.89 1.97 3k7nA1 ILE 396 HG12 0.10 0.01 -0.08 -0.04 1.49 1.49 3k7nA1 ILE 396 HG13 0.08 0.10 -0.20 -0.04 1.21 1.16 3k7nA1 ILE 396 HG23 0.09 -0.05 -0.12 -0.04 0.93 0.81 3k7nA1 ILE 396 HD13 0.13 -0.02 -0.05 -0.04 0.88 0.90 3k7nA1 LEU 397 H 0.05 0.35 -0.13 -0.55 8.37 8.09 3k7nA1 LEU 397 HA 0.04 0.18 0.75 -0.75 4.35 4.56 3k7nA1 LEU 397 HB2 -0.02 0.19 0.20 -0.04 1.64 1.98 3k7nA1 LEU 397 HB3 -0.04 -0.07 0.05 -0.04 1.64 1.54 3k7nA1 LEU 397 HG -0.21 -0.05 0.04 -0.04 1.64 1.38 3k7nA1 LEU 397 HD13 -0.32 0.00 0.02 -0.04 0.93 0.59 3k7nA1 LEU 397 HD23 -0.08 -0.00 -0.16 -0.04 0.89 0.61 3k7nA1 ASN 398 H 0.07 0.10 -0.06 -0.55 8.53 8.08 3k7nA1 ASN 398 HA 0.04 0.06 0.50 -0.75 4.76 4.60 3k7nA1 ASN 398 HB2 0.01 0.01 -0.05 -0.04 2.88 2.81 3k7nA1 ASN 398 HB3 0.02 -0.04 0.02 -0.04 2.79 2.76 3k7nA1 ASN 398 HD21 0.03 -0.04 -0.14 -0.04 7.03 6.83 3k7nA1 ASN 398 HD22 0.01 0.03 -0.29 -0.04 7.74 7.44 3k7nA1 LYS 399 H -0.05 0.10 0.14 -0.55 8.42 8.06 3k7nA1 LYS 399 HA -0.84 0.18 0.53 -0.75 4.32 3.44 3k7nA1 LYS 399 HB2 -0.17 0.05 0.06 -0.04 1.87 1.77 3k7nA1 LYS 399 HB3 -0.14 -0.09 0.10 -0.04 1.79 1.62 3k7nA1 LYS 399 HG2 -0.36 0.13 -0.08 -0.04 1.46 1.12 3k7nA1 LYS 399 HG3 -0.83 0.01 -0.05 -0.04 1.46 0.55 3k7nA1 LYS 399 HD2 -0.13 -0.07 -0.07 -0.04 1.69 1.39 3k7nA1 LYS 399 HD3 -0.25 -0.00 -0.06 -0.04 1.68 1.33 3k7nA1 LYS 399 HE2 -0.02 0.01 -0.02 -0.04 2.99 2.92 3k7nA1 LYS 399 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.95 3k7nA1 PRO 400 HA -0.00 0.02 0.48 -0.51 4.44 4.43 3k7nA1 PRO 400 HB2 0.03 0.07 -0.16 -0.04 2.28 2.19 3k7nA1 PRO 400 HB3 0.01 0.01 -0.02 -0.04 2.02 1.99 3k7nA1 PRO 400 HG2 -0.11 -0.00 -0.09 -0.04 2.03 1.78 3k7nA1 PRO 400 HG3 -0.02 0.01 -0.10 -0.04 2.03 1.88 3k7nA1 PRO 400 HD2 -0.51 0.06 0.12 -0.04 3.68 3.32 3k7nA1 PRO 400 HD3 -0.11 0.37 0.10 -0.04 3.65 3.96 3k7nA1 LEU 401 H 0.03 0.10 0.10 -0.55 8.37 8.05 3k7nA1 LEU 401 HA 0.03 0.13 0.54 -0.75 4.35 4.30 3k7nA1 LEU 401 HB2 0.03 0.02 0.12 -0.04 1.64 1.77 3k7nA1 LEU 401 HB3 0.03 -0.17 0.04 -0.04 1.64 1.50 3k7nA1 LEU 401 HG 0.01 0.01 0.03 -0.04 1.64 1.65 3k7nA1 LEU 401 HD13 -0.00 0.02 0.01 -0.04 0.93 0.92 3k7nA1 LEU 401 HD23 0.01 0.02 0.02 -0.04 0.89 0.90 3k7nA1 SER 402 H 0.04 0.19 0.16 -0.55 8.46 8.29 3k7nA1 SER 402 HA 0.22 0.14 0.47 -0.75 4.49 4.56 3k7nA1 SER 402 HB2 0.04 -0.14 0.09 -0.04 3.95 3.90 3k7nA1 SER 402 HB3 -0.02 0.19 0.14 -0.04 3.93 4.20 3k7nA1 THR 403 H 0.03 0.02 -0.28 -0.55 8.28 7.50 3k7nA1 THR 403 HA 0.03 0.14 0.32 -0.75 4.39 4.12 3k7nA1 THR 403 HB 0.02 0.06 0.07 -0.04 4.32 4.42 3k7nA1 THR 403 HG23 0.01 -0.01 0.01 -0.04 1.22 1.19 3k7nA1 ASP 404 H 0.05 0.31 -0.46 -0.55 8.40 7.76 3k7nA1 ASP 404 HA 0.03 0.20 0.85 -0.75 4.63 4.96 3k7nA1 ASP 404 HB2 0.04 0.02 0.01 -0.04 2.71 2.74 3k7nA1 ASP 404 HB3 0.04 0.04 0.12 -0.04 2.70 2.85 3k7nA1 ILE 405 H 0.05 0.26 -0.27 -0.55 8.25 7.74 3k7nA1 ILE 405 HA 0.02 0.08 0.43 -0.75 4.18 3.96 3k7nA1 ILE 405 HB 0.05 0.08 0.11 -0.04 1.89 2.09 3k7nA1 ILE 405 HG12 -0.02 -0.09 -0.11 -0.04 1.49 1.23 3k7nA1 ILE 405 HG13 0.09 0.05 -0.06 -0.04 1.21 1.26 3k7nA1 ILE 405 HG23 0.00 -0.02 -0.14 -0.04 0.93 0.73 3k7nA1 ILE 405 HD13 0.32 -0.01 -0.05 -0.04 0.88 1.09 3k7nA1 VAL 406 H 0.00 0.61 0.35 -0.55 8.24 8.66 3k7nA1 VAL 406 HA -0.01 0.16 0.52 -0.75 4.13 4.04 3k7nA1 VAL 406 HB 0.02 -0.07 -0.02 -0.04 2.12 2.01 3k7nA1 VAL 406 HG13 0.01 0.05 -0.16 -0.04 0.97 0.82 3k7nA1 VAL 406 HG23 0.00 -0.01 -0.32 -0.04 0.95 0.58 3k7nA1 SER 407 H -0.04 0.07 0.05 -0.55 8.46 7.99 3k7nA1 SER 407 HA -0.73 0.04 0.53 -0.75 4.49 3.58 3k7nA1 SER 407 HB2 -0.22 0.08 0.05 -0.04 3.95 3.82 3k7nA1 SER 407 HB3 -0.03 -0.10 0.10 -0.04 3.93 3.86 3k7nA1 PRO 408 HA -0.12 0.12 0.53 -0.51 4.44 4.47 3k7nA1 PRO 408 HB2 -0.10 0.05 -0.17 -0.04 2.28 2.02 3k7nA1 PRO 408 HB3 -0.09 0.01 0.04 -0.04 2.02 1.95 3k7nA1 PRO 408 HG2 -0.22 -0.03 0.04 -0.04 2.03 1.77 3k7nA1 PRO 408 HG3 -0.20 0.02 0.06 -0.04 2.03 1.87 3k7nA1 PRO 408 HD2 -1.26 0.00 0.20 -0.04 3.68 2.57 3k7nA1 PRO 408 HD3 -1.20 0.18 0.20 -0.04 3.65 2.79 3k7nA1 PRO 409 HA 0.02 -0.01 0.23 -0.51 4.44 4.18 3k7nA1 PRO 409 HB2 -0.01 -0.03 -0.01 -0.04 2.28 2.19 3k7nA1 PRO 409 HB3 0.00 0.00 -0.06 -0.04 2.02 1.93 3k7nA1 PRO 409 HG2 -0.01 0.12 0.05 -0.04 2.03 2.15 3k7nA1 PRO 409 HG3 0.00 -0.04 0.08 -0.04 2.03 2.03 3k7nA1 PRO 409 HD2 -0.03 0.05 0.14 -0.04 3.68 3.80 3k7nA1 PRO 409 HD3 -0.04 0.15 0.22 -0.04 3.65 3.94 3k7nA1 ILE 410 H 0.05 0.17 0.06 -0.55 8.25 7.98 3k7nA1 ILE 410 HA 0.02 0.22 0.94 -0.75 4.18 4.60 3k7nA1 ILE 410 HB 0.07 -0.05 0.08 -0.04 1.89 1.95 3k7nA1 ILE 410 HG12 0.03 0.00 -0.10 -0.04 1.49 1.38 3k7nA1 ILE 410 HG13 0.01 0.21 -0.49 -0.04 1.21 0.91 3k7nA1 ILE 410 HG23 0.05 -0.03 -0.30 -0.04 0.93 0.61 3k7nA1 ILE 410 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.80 3k7nA1 CYS 411 H -0.00 0.22 0.01 -0.55 8.50 8.18 3k7nA1 CYS 411 HA -0.03 0.03 0.39 -0.75 4.58 4.22 3k7nA1 CYS 411 HB2 -0.03 0.06 -0.01 -0.04 2.97 2.94 3k7nA1 CYS 411 HB3 -0.02 0.01 0.13 -0.04 2.97 3.05 3k7nA1 GLY 412 H -0.06 0.05 0.29 -0.55 8.43 8.16 3k7nA1 GLY 412 HA2 -0.16 -0.07 0.24 -0.51 4.01 3.51 3k7nA1 GLY 412 HA3 -0.04 0.28 0.81 -0.51 4.01 4.55 3k7nA1 ASN 413 H 0.03 0.37 0.08 -0.55 8.53 8.47 3k7nA1 ASN 413 HA 0.22 0.30 0.98 -0.75 4.76 5.50 3k7nA1 ASN 413 HB2 0.23 0.04 0.13 -0.04 2.88 3.24 3k7nA1 ASN 413 HB3 0.13 0.00 -0.04 -0.04 2.79 2.84 3k7nA1 ASN 413 HD21 0.23 0.01 -0.04 -0.04 7.03 7.19 3k7nA1 ASN 413 HD22 0.21 0.01 -0.01 -0.04 7.74 7.90 3k7nA1 TYR 414 H -0.11 -0.11 -0.25 -0.55 8.29 7.27 3k7nA1 TYR 414 HA 0.03 0.09 0.07 -0.75 4.56 3.99 3k7nA1 TYR 414 HB2 0.09 0.30 -0.30 -0.04 3.06 3.12 3k7nA1 TYR 414 HB3 0.06 0.02 0.07 -0.04 2.98 3.08 3k7nA1 TYR 414 HD2 0.05 0.04 -0.21 -0.04 7.15 6.99 3k7nA1 TYR 414 HE2 0.04 0.02 -0.09 -0.04 6.85 6.78 3k7nA1 PHE 415 H 0.16 0.01 -0.62 -0.55 8.34 7.35 3k7nA1 PHE 415 HA -0.05 0.21 0.85 -0.75 4.62 4.88 3k7nA1 PHE 415 HB2 -0.61 0.09 -0.18 -0.04 3.15 2.42 3k7nA1 PHE 415 HB3 -0.10 -0.06 -0.11 -0.04 3.06 2.74 3k7nA1 PHE 415 HD2 -0.06 -0.02 -0.27 -0.04 7.28 6.89 3k7nA1 PHE 415 HE2 -0.16 -0.01 -0.13 -0.04 7.38 7.04 3k7nA1 PHE 415 HZ -0.13 0.25 -0.14 -0.04 7.32 7.26 3k7nA1 VAL 416 H -0.80 0.21 0.02 -0.55 8.24 7.12 3k7nA1 VAL 416 HA -0.14 -0.00 0.14 -0.75 4.13 3.38 3k7nA1 VAL 416 HB -0.33 0.01 0.05 -0.04 2.12 1.81 3k7nA1 VAL 416 HG13 -0.15 0.01 -0.35 -0.04 0.97 0.44 3k7nA1 VAL 416 HG23 -0.14 -0.01 -0.19 -0.04 0.95 0.57 3k7nA1 GLU 417 H -0.04 0.12 0.10 -0.55 8.60 8.23 3k7nA1 GLU 417 HA 0.08 0.17 0.80 -0.75 4.29 4.58 3k7nA1 GLU 417 HB2 0.05 -0.05 -0.01 -0.04 2.09 2.04 3k7nA1 GLU 417 HB3 0.06 0.05 0.07 -0.04 1.99 2.13 3k7nA1 GLU 417 HG2 0.23 0.07 -0.13 -0.04 2.34 2.48 3k7nA1 GLU 417 HG3 0.44 -0.01 -0.68 -0.04 2.34 2.05 3k7nA1 VAL 418 H 0.03 0.23 0.10 -0.55 8.24 8.05 3k7nA1 VAL 418 HA -0.01 -0.02 0.43 -0.75 4.13 3.77 3k7nA1 VAL 418 HB 0.00 0.05 0.12 -0.04 2.12 2.25 3k7nA1 VAL 418 HG13 -0.00 -0.00 -0.04 -0.04 0.97 0.88 3k7nA1 VAL 418 HG23 0.01 0.03 -0.06 -0.04 0.95 0.90 3k7nA1 GLY 419 H -0.03 0.12 0.20 -0.55 8.43 8.18 3k7nA1 GLY 419 HA2 -0.03 -0.03 0.33 -0.51 4.01 3.77 3k7nA1 GLY 419 HA3 -0.03 0.08 0.34 -0.51 4.01 3.89 3k7nA1 GLU 420 H -0.06 0.57 -0.22 -0.55 8.60 8.34 3k7nA1 GLU 420 HA -0.10 0.28 1.03 -0.75 4.29 4.74 3k7nA1 GLU 420 HB2 -0.08 -0.03 0.03 -0.04 2.09 1.97 3k7nA1 GLU 420 HB3 -0.12 -0.04 -0.06 -0.04 1.99 1.74 3k7nA1 GLU 420 HG2 -0.06 0.08 -0.06 -0.04 2.34 2.26 3k7nA1 GLU 420 HG3 -0.04 0.11 -0.34 -0.04 2.34 2.03 3k7nA1 GLU 421 H -0.25 0.59 0.29 -0.55 8.60 8.68 3k7nA1 GLU 421 HA -0.35 0.12 0.74 -0.75 4.29 4.04 3k7nA1 GLU 421 HB2 -0.60 0.06 0.21 -0.04 2.09 1.71 3k7nA1 GLU 421 HB3 -2.01 -0.07 -0.08 -0.04 1.99 -0.21 3k7nA1 GLU 421 HG2 -0.28 0.02 0.00 -0.04 2.34 2.04 3k7nA1 GLU 421 HG3 -0.23 0.04 -0.14 -0.04 2.34 1.97 3k7nA1 CYS 422 H -0.31 0.42 0.01 -0.55 8.50 8.07 3k7nA1 CYS 422 HA -0.13 0.17 0.44 -0.75 4.58 4.31 3k7nA1 CYS 422 HB2 -0.02 -0.03 -0.17 -0.04 2.97 2.71 3k7nA1 CYS 422 HB3 -0.03 0.07 -0.27 -0.04 2.97 2.69 3k7nA1 ASP 423 H -0.08 0.30 -0.08 -0.55 8.40 7.99 3k7nA1 ASP 423 HA -0.12 0.14 0.71 -0.75 4.63 4.61 3k7nA1 ASP 423 HB2 -0.09 0.12 -0.36 -0.04 2.71 2.34 3k7nA1 ASP 423 HB3 -0.08 0.04 -0.30 -0.04 2.70 2.32 3k7nA1 CYS 424 H -0.18 0.24 0.02 -0.55 8.50 8.04 3k7nA1 CYS 424 HA -0.13 0.23 0.62 -0.75 4.58 4.56 3k7nA1 CYS 424 HB2 -0.00 -0.07 0.11 -0.04 2.97 2.97 3k7nA1 CYS 424 HB3 -0.02 0.02 -0.16 -0.04 2.97 2.77 3k7nA1 GLY 425 H -0.52 -0.10 -0.08 -0.55 8.43 7.19 3k7nA1 GLY 425 HA2 -0.55 0.23 0.28 -0.51 4.01 3.46 3k7nA1 GLY 425 HA3 -0.54 0.16 0.57 -0.51 4.01 3.69 3k7nA1 SER 426 H -0.02 0.14 0.18 -0.55 8.46 8.21 3k7nA1 SER 426 HA -0.03 0.21 0.47 -0.75 4.49 4.39 3k7nA1 SER 426 HB2 0.00 0.04 0.13 -0.04 3.95 4.09 3k7nA1 SER 426 HB3 0.02 0.11 0.14 -0.04 3.93 4.15 3k7nA1 PRO 427 HA -0.01 0.04 0.41 -0.51 4.44 4.37 3k7nA1 PRO 427 HB2 -0.00 0.07 0.01 -0.04 2.28 2.31 3k7nA1 PRO 427 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 3k7nA1 PRO 427 HG2 -0.01 0.08 0.08 -0.04 2.03 2.15 3k7nA1 PRO 427 HG3 -0.01 -0.05 0.07 -0.04 2.03 2.00 3k7nA1 PRO 427 HD2 -0.01 0.11 0.20 -0.04 3.68 3.94 3k7nA1 PRO 427 HD3 -0.02 0.22 0.11 -0.04 3.65 3.92 3k7nA1 GLN 428 H 0.01 -0.00 -0.40 -0.55 8.47 7.52 3k7nA1 GLN 428 HA 0.01 0.22 0.66 -0.75 4.36 4.50 3k7nA1 GLN 428 HB2 0.02 0.05 -0.01 -0.04 2.15 2.17 3k7nA1 GLN 428 HB3 0.01 0.02 0.03 -0.04 2.02 2.04 3k7nA1 GLN 428 HG2 0.02 -0.07 0.02 -0.04 2.40 2.32 3k7nA1 GLN 428 HG3 0.01 0.04 -0.00 -0.04 2.39 2.40 3k7nA1 GLN 428 HE21 0.00 0.03 0.03 -0.04 6.97 6.99 3k7nA1 GLN 428 HE22 0.01 -0.00 0.03 -0.04 7.69 7.69 3k7nA1 ALA 429 H 0.03 0.05 -0.11 -0.55 8.40 7.83 3k7nA1 ALA 429 HA 0.05 0.20 0.75 -0.75 4.34 4.59 3k7nA1 ALA 429 HB3 0.11 -0.03 0.10 -0.04 1.41 1.55 3k7nA1 CYS 430 H 0.02 0.19 -0.36 -0.55 8.50 7.80 3k7nA1 CYS 430 HA 0.03 0.15 0.20 -0.75 4.58 4.21 3k7nA1 CYS 430 HB2 -0.03 0.01 -0.17 -0.04 2.97 2.74 3k7nA1 CYS 430 HB3 0.00 0.09 0.06 -0.04 2.97 3.08 3k7nA1 GLN 431 H 0.07 0.14 0.21 -0.55 8.47 8.34 3k7nA1 GLN 431 HA 0.03 0.20 0.74 -0.75 4.36 4.58 3k7nA1 GLN 431 HB2 0.06 -0.04 0.07 -0.04 2.15 2.20 3k7nA1 GLN 431 HB3 0.04 -0.03 0.20 -0.04 2.02 2.18 3k7nA1 GLN 431 HG2 0.07 0.18 0.10 -0.04 2.40 2.72 3k7nA1 GLN 431 HG3 0.05 -0.03 0.06 -0.04 2.39 2.43 3k7nA1 GLN 431 HE21 0.02 -0.03 0.02 -0.04 6.97 6.94 3k7nA1 GLN 431 HE22 0.03 -0.02 0.03 -0.04 7.69 7.69 3k7nA1 SER 432 H 0.03 0.11 -0.20 -0.55 8.46 7.85 3k7nA1 SER 432 HA 0.03 0.13 0.85 -0.75 4.49 4.74 3k7nA1 SER 432 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 3k7nA1 SER 432 HB3 0.04 0.09 -0.07 -0.04 3.93 3.94 3k7nA1 ALA 433 H 0.02 0.17 0.17 -0.55 8.40 8.21 3k7nA1 ALA 433 HA 0.01 0.12 0.20 -0.75 4.34 3.92 3k7nA1 ALA 433 HB3 0.01 -0.01 0.10 -0.04 1.41 1.47 3k7nA1 CYS 434 H 0.03 0.43 -0.34 -0.55 8.50 8.07 3k7nA1 CYS 434 HA 0.03 0.18 0.68 -0.75 4.58 4.71 3k7nA1 CYS 434 HB2 0.02 -0.01 -0.66 -0.04 2.97 2.27 3k7nA1 CYS 434 HB3 0.01 -0.00 0.06 -0.04 2.97 3.00 3k7nA1 CYS 435 H 0.04 0.49 -0.15 -0.55 8.50 8.33 3k7nA1 CYS 435 HA 0.09 0.15 0.72 -0.75 4.58 4.78 3k7nA1 CYS 435 HB2 0.05 -0.05 -0.14 -0.04 2.97 2.79 3k7nA1 CYS 435 HB3 0.01 0.08 -0.03 -0.04 2.97 2.99 3k7nA1 ASN 436 H 0.01 0.85 0.13 -0.55 8.53 8.97 3k7nA1 ASN 436 HA -0.00 0.16 0.77 -0.75 4.76 4.93 3k7nA1 ASN 436 HB2 0.01 0.07 -0.02 -0.04 2.88 2.90 3k7nA1 ASN 436 HB3 -0.01 -0.01 0.14 -0.04 2.79 2.86 3k7nA1 ASN 436 HD21 -0.00 0.01 0.00 -0.04 7.03 7.00 3k7nA1 ASN 436 HD22 -0.00 0.11 0.06 -0.04 7.74 7.86 3k7nA1 ALA 437 H -0.02 0.34 -0.01 -0.55 8.40 8.17 3k7nA1 ALA 437 HA -0.06 -0.01 0.16 -0.75 4.34 3.68 3k7nA1 ALA 437 HB3 -0.04 0.08 -0.15 -0.04 1.41 1.26 3k7nA1 ALA 438 H -0.02 0.08 -0.18 -0.55 8.40 7.73 3k7nA1 ALA 438 HA -0.02 0.08 0.23 -0.75 4.34 3.87 3k7nA1 ALA 438 HB3 -0.01 0.01 0.04 -0.04 1.41 1.40 3k7nA1 THR 439 H -0.03 0.15 -0.34 -0.55 8.28 7.51 3k7nA1 THR 439 HA -0.03 0.23 0.86 -0.75 4.39 4.70 3k7nA1 THR 439 HB -0.03 0.04 0.08 -0.04 4.32 4.36 3k7nA1 THR 439 HG23 -0.02 -0.01 -0.10 -0.04 1.22 1.05 3k7nA1 CYS 440 H -0.06 0.24 -0.15 -0.55 8.50 7.99 3k7nA1 CYS 440 HA -0.10 0.03 0.36 -0.75 4.58 4.12 3k7nA1 CYS 440 HB2 -0.07 0.14 -0.19 -0.04 2.97 2.81 3k7nA1 CYS 440 HB3 -0.11 -0.15 0.34 -0.04 2.97 3.00 3k7nA1 GLN 441 H -0.07 0.27 -0.11 -0.55 8.47 8.01 3k7nA1 GLN 441 HA -0.21 0.12 0.86 -0.75 4.36 4.37 3k7nA1 GLN 441 HB2 -0.04 -0.09 -0.06 -0.04 2.15 1.92 3k7nA1 GLN 441 HB3 -0.02 0.12 -0.05 -0.04 2.02 2.03 3k7nA1 GLN 441 HG2 -0.08 -0.01 0.03 -0.04 2.40 2.30 3k7nA1 GLN 441 HG3 -0.07 0.21 -0.20 -0.04 2.39 2.28 3k7nA1 GLN 441 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 3k7nA1 GLN 441 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.64 3k7nA1 PHE 442 H -0.16 0.12 0.02 -0.55 8.34 7.77 3k7nA1 PHE 442 HA -0.02 0.14 0.52 -0.75 4.62 4.51 3k7nA1 PHE 442 HB2 -0.02 0.03 -0.00 -0.04 3.15 3.12 3k7nA1 PHE 442 HB3 -0.02 0.03 -0.26 -0.04 3.06 2.78 3k7nA1 PHE 442 HD2 -0.02 0.10 -0.23 -0.04 7.28 7.09 3k7nA1 PHE 442 HE2 -0.03 -0.03 -0.16 -0.04 7.38 7.12 3k7nA1 PHE 442 HZ -0.03 0.08 -0.11 -0.04 7.32 7.21 3k7nA1 LYS 443 H 0.12 0.77 0.13 -0.55 8.42 8.88 3k7nA1 LYS 443 HA 0.05 -0.00 0.54 -0.75 4.32 4.14 3k7nA1 LYS 443 HB2 0.04 0.01 0.06 -0.04 1.87 1.94 3k7nA1 LYS 443 HB3 0.02 0.01 0.03 -0.04 1.79 1.81 3k7nA1 LYS 443 HG2 0.03 -0.06 -0.08 -0.04 1.46 1.31 3k7nA1 LYS 443 HG3 0.04 -0.08 -0.50 -0.04 1.46 0.88 3k7nA1 LYS 443 HD2 0.02 0.28 0.06 -0.04 1.69 2.01 3k7nA1 LYS 443 HD3 0.01 -0.05 -0.01 -0.04 1.68 1.59 3k7nA1 LYS 443 HE2 0.01 -0.08 -0.04 -0.04 2.99 2.84 3k7nA1 LYS 443 HE3 0.01 -0.07 -0.23 -0.04 2.99 2.66 3k7nA1 GLY 444 H 0.02 0.06 0.10 -0.55 8.43 8.07 3k7nA1 GLY 444 HA2 0.02 0.18 0.53 -0.51 4.01 4.23 3k7nA1 GLY 444 HA3 0.01 -0.02 0.33 -0.51 4.01 3.83 3k7nA1 ALA 445 H -0.01 0.17 0.08 -0.55 8.40 8.10 3k7nA1 ALA 445 HA -0.02 0.29 0.15 -0.75 4.34 4.01 3k7nA1 ALA 445 HB3 -0.02 0.04 -0.09 -0.04 1.41 1.29 3k7nA1 GLU 446 H -0.00 -0.01 -0.39 -0.55 8.60 7.65 3k7nA1 GLU 446 HA -0.01 0.17 0.65 -0.75 4.29 4.35 3k7nA1 GLU 446 HB2 -0.00 0.02 0.08 -0.04 2.09 2.14 3k7nA1 GLU 446 HB3 -0.00 -0.02 0.02 -0.04 1.99 1.94 3k7nA1 GLU 446 HG2 -0.00 0.05 -0.28 -0.04 2.34 2.06 3k7nA1 GLU 446 HG3 -0.00 0.01 -0.06 -0.04 2.34 2.25 3k7nA1 THR 447 H -0.01 0.36 -0.34 -0.55 8.28 7.74 3k7nA1 THR 447 HA -0.00 0.02 0.32 -0.75 4.39 3.97 3k7nA1 THR 447 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 3k7nA1 THR 447 HG23 0.00 0.03 -0.09 -0.04 1.22 1.12 3k7nA1 GLU 448 H -0.00 0.12 0.22 -0.55 8.60 8.38 3k7nA1 GLU 448 HA -0.01 0.12 0.59 -0.75 4.29 4.24 3k7nA1 GLU 448 HB2 -0.00 -0.04 0.06 -0.04 2.09 2.06 3k7nA1 GLU 448 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 3k7nA1 GLU 448 HG2 -0.01 0.03 -0.04 -0.04 2.34 2.27 3k7nA1 GLU 448 HG3 -0.01 0.09 0.13 -0.04 2.34 2.51 3k7nA1 CYS 449 H -0.01 0.61 0.27 -0.55 8.50 8.82 3k7nA1 CYS 449 HA -0.00 0.27 1.06 -0.75 4.58 5.16 3k7nA1 CYS 449 HB2 -0.00 -0.04 0.05 -0.04 2.97 2.94 3k7nA1 CYS 449 HB3 -0.00 0.03 -0.19 -0.04 2.97 2.77 3k7nA1 ARG 450 H -0.01 0.41 0.06 -0.55 8.46 8.37 3k7nA1 ARG 450 HA -0.01 0.10 0.50 -0.75 4.34 4.19 3k7nA1 ARG 450 HB2 -0.01 0.07 -0.11 -0.04 1.90 1.81 3k7nA1 ARG 450 HB3 -0.01 -0.11 0.17 -0.04 1.80 1.80 3k7nA1 ARG 450 HG2 -0.01 0.13 -0.05 -0.04 1.67 1.69 3k7nA1 ARG 450 HG3 -0.01 0.01 0.08 -0.04 1.67 1.71 3k7nA1 ARG 450 HD2 -0.01 -0.01 -0.00 -0.04 3.22 3.15 3k7nA1 ARG 450 HD3 -0.01 -0.02 0.01 -0.04 3.22 3.16 3k7nA1 VAL 451 H -0.01 0.12 -0.01 -0.55 8.24 7.80 3k7nA1 VAL 451 HA -0.01 0.01 0.47 -0.75 4.13 3.85 3k7nA1 VAL 451 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 3k7nA1 VAL 451 HG13 -0.00 0.02 -0.14 -0.04 0.97 0.80 3k7nA1 VAL 451 HG23 -0.01 0.06 0.02 -0.04 0.95 0.98 3k7nA1 ALA 452 H -0.01 0.07 0.09 -0.55 8.40 8.00 3k7nA1 ALA 452 HA -0.01 0.09 0.29 -0.75 4.34 3.95 3k7nA1 ALA 452 HB3 -0.01 0.05 -0.02 -0.04 1.41 1.38 3k7nA1 LYS 453 H -0.01 0.14 0.15 -0.55 8.42 8.14 3k7nA1 LYS 453 HA -0.00 0.13 0.51 -0.75 4.32 4.20 3k7nA1 LYS 453 HB2 -0.00 -0.01 0.08 -0.04 1.87 1.90 3k7nA1 LYS 453 HB3 -0.01 0.06 0.09 -0.04 1.79 1.89 3k7nA1 LYS 453 HG2 -0.01 0.01 0.08 -0.04 1.46 1.50 3k7nA1 LYS 453 HG3 -0.01 -0.08 -0.10 -0.04 1.46 1.23 3k7nA1 LYS 453 HD2 -0.00 -0.02 -0.04 -0.04 1.69 1.59 3k7nA1 LYS 453 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 3k7nA1 LYS 453 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 3k7nA1 LYS 453 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 3k7nA1 ASP 454 H -0.01 0.26 -0.05 -0.55 8.40 8.05 3k7nA1 ASP 454 HA 0.00 0.16 0.34 -0.75 4.63 4.38 3k7nA1 ASP 454 HB2 0.01 -0.16 0.18 -0.04 2.71 2.69 3k7nA1 ASP 454 HB3 0.00 0.23 0.03 -0.04 2.70 2.92 3k7nA1 ASP 455 H 0.01 0.16 0.12 -0.55 8.40 8.15 3k7nA1 ASP 455 HA 0.01 0.26 0.17 -0.75 4.63 4.32 3k7nA1 ASP 455 HB2 0.04 0.09 0.18 -0.04 2.71 2.98 3k7nA1 ASP 455 HB3 0.02 0.02 0.12 -0.04 2.70 2.81 3k7nA1 CYS 456 H 0.01 0.09 -0.38 -0.55 8.50 7.66 3k7nA1 CYS 456 HA 0.02 0.25 0.85 -0.75 4.58 4.95 3k7nA1 CYS 456 HB2 0.02 0.04 -0.29 -0.04 2.97 2.70 3k7nA1 CYS 456 HB3 0.01 -0.11 -0.22 -0.04 2.97 2.61 3k7nA1 ASP 457 H -0.01 0.26 -0.11 -0.55 8.40 7.99 3k7nA1 ASP 457 HA -0.03 0.10 0.85 -0.75 4.63 4.79 3k7nA1 ASP 457 HB2 -0.01 -0.06 0.04 -0.04 2.71 2.64 3k7nA1 ASP 457 HB3 -0.01 0.06 0.19 -0.04 2.70 2.90 3k7nA1 LEU 458 H -0.04 0.30 0.11 -0.55 8.37 8.19 3k7nA1 LEU 458 HA -0.04 0.15 0.68 -0.75 4.35 4.39 3k7nA1 LEU 458 HB2 -0.05 0.06 -0.24 -0.04 1.64 1.37 3k7nA1 LEU 458 HB3 -0.04 0.09 -0.06 -0.04 1.64 1.59 3k7nA1 LEU 458 HG -0.08 -0.13 -0.61 -0.04 1.64 0.78 3k7nA1 LEU 458 HD13 -0.07 -0.01 -0.14 -0.04 0.93 0.68 3k7nA1 LEU 458 HD23 -0.09 0.02 -0.02 -0.04 0.89 0.76 3k7nA1 PRO 459 HA -0.02 0.21 0.57 -0.51 4.44 4.69 3k7nA1 PRO 459 HB2 -0.02 0.04 -0.12 -0.04 2.28 2.14 3k7nA1 PRO 459 HB3 -0.01 -0.15 0.12 -0.04 2.02 1.94 3k7nA1 PRO 459 HG2 -0.02 0.04 0.04 -0.04 2.03 2.05 3k7nA1 PRO 459 HG3 -0.01 0.00 0.07 -0.04 2.03 2.05 3k7nA1 PRO 459 HD2 -0.03 0.08 0.17 -0.04 3.68 3.86 3k7nA1 PRO 459 HD3 -0.03 0.14 0.15 -0.04 3.65 3.87 3k7nA1 GLU 460 H -0.02 0.56 0.26 -0.55 8.60 8.86 3k7nA1 GLU 460 HA -0.02 0.25 0.98 -0.75 4.29 4.74 3k7nA1 GLU 460 HB2 -0.02 -0.03 0.08 -0.04 2.09 2.08 3k7nA1 GLU 460 HB3 -0.02 0.00 -0.08 -0.04 1.99 1.85 3k7nA1 GLU 460 HG2 -0.02 0.20 -0.19 -0.04 2.34 2.30 3k7nA1 GLU 460 HG3 -0.03 -0.02 0.04 -0.04 2.34 2.29 3k7nA1 LEU 461 H -0.02 0.27 0.11 -0.55 8.37 8.18 3k7nA1 LEU 461 HA -0.02 0.06 0.99 -0.75 4.35 4.63 3k7nA1 LEU 461 HB2 -0.02 -0.06 -0.01 -0.04 1.64 1.51 3k7nA1 LEU 461 HB3 -0.02 0.28 -0.10 -0.04 1.64 1.76 3k7nA1 LEU 461 HG -0.01 -0.03 -0.33 -0.04 1.64 1.23 3k7nA1 LEU 461 HD13 -0.02 -0.04 -0.34 -0.04 0.93 0.50 3k7nA1 LEU 461 HD23 -0.01 0.04 -0.08 -0.04 0.89 0.80 3k7nA1 CYS 462 H -0.02 0.63 0.14 -0.55 8.50 8.71 3k7nA1 CYS 462 HA -0.03 0.03 0.47 -0.75 4.58 4.30 3k7nA1 CYS 462 HB2 -0.01 0.15 -0.04 -0.04 2.97 3.02 3k7nA1 CYS 462 HB3 -0.03 -0.08 -0.09 -0.04 2.97 2.73 3k7nA1 THR 463 H -0.09 0.15 0.12 -0.55 8.28 7.92 3k7nA1 THR 463 HA -0.06 0.23 0.50 -0.75 4.39 4.31 3k7nA1 THR 463 HB -0.10 0.04 0.08 -0.04 4.32 4.30 3k7nA1 THR 463 HG23 -0.08 0.04 0.03 -0.04 1.22 1.17 3k7nA1 GLY 464 H -0.09 0.15 -0.36 -0.55 8.43 7.58 3k7nA1 GLY 464 HA2 -0.03 0.34 0.26 -0.51 4.01 4.07 3k7nA1 GLY 464 HA3 -0.05 0.07 0.56 -0.51 4.01 4.07 3k7nA1 GLN 465 H -0.34 -0.08 -0.34 -0.55 8.47 7.17 3k7nA1 GLN 465 HA -0.85 0.14 0.64 -0.75 4.36 3.54 3k7nA1 GLN 465 HB2 -0.18 -0.01 0.13 -0.04 2.15 2.05 3k7nA1 GLN 465 HB3 -0.12 0.09 -0.26 -0.04 2.02 1.69 3k7nA1 GLN 465 HG2 -0.15 0.14 -0.20 -0.04 2.40 2.15 3k7nA1 GLN 465 HG3 -0.22 -0.02 -0.22 -0.04 2.39 1.88 3k7nA1 GLN 465 HE21 -0.05 -0.01 -0.01 -0.04 6.97 6.85 3k7nA1 GLN 465 HE22 -0.10 -0.02 -0.05 -0.04 7.69 7.48 3k7nA1 SER 466 H -0.67 0.11 0.10 -0.55 8.46 7.46 3k7nA1 SER 466 HA -0.51 0.19 0.43 -0.75 4.49 3.83 3k7nA1 SER 466 HB2 -0.22 0.13 -0.06 -0.04 3.95 3.77 3k7nA1 SER 466 HB3 -0.18 -0.02 -0.02 -0.04 3.93 3.67 3k7nA1 ALA 467 H 0.07 0.15 0.08 -0.55 8.40 8.15 3k7nA1 ALA 467 HA 0.21 0.17 0.04 -0.75 4.34 4.00 3k7nA1 ALA 467 HB3 0.14 0.02 -0.10 -0.04 1.41 1.43 3k7nA1 GLU 468 H 0.01 0.05 -0.04 -0.55 8.60 8.08 3k7nA1 GLU 468 HA 0.02 0.02 0.82 -0.75 4.29 4.39 3k7nA1 GLU 468 HB2 -0.00 0.01 -0.07 -0.04 2.09 1.99 3k7nA1 GLU 468 HB3 0.01 0.14 0.04 -0.04 1.99 2.13 3k7nA1 GLU 468 HG2 0.03 -0.15 -0.05 -0.04 2.34 2.13 3k7nA1 GLU 468 HG3 0.02 0.08 -0.02 -0.04 2.34 2.37 3k7nA1 CYS 469 H 0.00 0.05 0.10 -0.55 8.50 8.10 3k7nA1 CYS 469 HA -0.01 0.10 0.51 -0.75 4.58 4.43 3k7nA1 CYS 469 HB2 -0.00 -0.06 0.06 -0.04 2.97 2.93 3k7nA1 CYS 469 HB3 -0.00 0.01 0.05 -0.04 2.97 2.98 3k7nA1 PRO 470 HA -0.03 -0.04 0.40 -0.51 4.44 4.26 3k7nA1 PRO 470 HB2 -0.03 0.04 -0.02 -0.04 2.28 2.24 3k7nA1 PRO 470 HB3 -0.03 0.00 0.08 -0.04 2.02 2.03 3k7nA1 PRO 470 HG2 -0.03 0.20 0.11 -0.04 2.03 2.27 3k7nA1 PRO 470 HG3 -0.04 -0.05 0.09 -0.04 2.03 1.99 3k7nA1 PRO 470 HD2 -0.02 0.00 -0.01 -0.04 3.68 3.61 3k7nA1 PRO 470 HD3 -0.03 0.14 0.20 -0.04 3.65 3.92 3k7nA1 THR 471 H -0.02 0.03 0.10 -0.55 8.28 7.84 3k7nA1 THR 471 HA -0.01 0.09 0.43 -0.75 4.39 4.14 3k7nA1 THR 471 HB -0.02 0.02 0.00 -0.04 4.32 4.28 3k7nA1 THR 471 HG23 -0.01 0.01 0.05 -0.04 1.22 1.22 3k7nA1 ASP 472 H -0.02 0.11 0.08 -0.55 8.40 8.02 3k7nA1 ASP 472 HA -0.02 0.14 0.43 -0.75 4.63 4.42 3k7nA1 ASP 472 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 3k7nA1 ASP 472 HB3 -0.02 -0.04 0.18 -0.04 2.70 2.77 3k7nA1 SER 473 H -0.03 0.30 0.20 -0.55 8.46 8.39 3k7nA1 SER 473 HA -0.04 0.06 0.71 -0.75 4.49 4.47 3k7nA1 SER 473 HB2 -0.04 0.02 0.02 -0.04 3.95 3.92 3k7nA1 SER 473 HB3 -0.04 0.04 0.00 -0.04 3.93 3.89 3k7nA1 LEU 474 H -0.05 0.15 0.12 -0.55 8.37 8.04 3k7nA1 LEU 474 HA -0.05 -0.01 0.88 -0.75 4.35 4.42 3k7nA1 LEU 474 HB2 -0.07 -0.03 0.02 -0.04 1.64 1.52 3k7nA1 LEU 474 HB3 -0.05 0.13 0.18 -0.04 1.64 1.85 3k7nA1 LEU 474 HG -0.05 0.02 -0.32 -0.04 1.64 1.26 3k7nA1 LEU 474 HD13 -0.07 -0.01 -0.20 -0.04 0.93 0.61 3k7nA1 LEU 474 HD23 -0.03 0.02 -0.05 -0.04 0.89 0.78 3k7nA1 GLN 475 H -0.05 0.43 -0.11 -0.55 8.47 8.19 3k7nA1 GLN 475 HA -0.13 0.02 0.53 -0.75 4.36 4.03 3k7nA1 GLN 475 HB2 -0.10 0.03 -0.33 -0.04 2.15 1.72 3k7nA1 GLN 475 HB3 -0.04 -0.05 0.01 -0.04 2.02 1.90 3k7nA1 GLN 475 HG2 -0.19 0.10 0.01 -0.04 2.40 2.28 3k7nA1 GLN 475 HG3 -0.13 0.09 -0.03 -0.04 2.39 2.28 3k7nA1 GLN 475 HE21 -0.37 -0.03 -0.01 -0.04 6.97 6.52 3k7nA1 GLN 475 HE22 -0.32 0.08 -0.03 -0.04 7.69 7.37 3k7nA1 ARG 476 H -0.11 0.09 0.09 -0.55 8.46 7.99 3k7nA1 ARG 476 HA -0.06 0.01 0.51 -0.75 4.34 4.05 3k7nA1 ARG 476 HB2 -0.04 0.01 0.13 -0.04 1.90 1.96 3k7nA1 ARG 476 HB3 0.02 -0.06 0.03 -0.04 1.80 1.75 3k7nA1 ARG 476 HG2 0.01 0.33 -0.11 -0.04 1.67 1.86 3k7nA1 ARG 476 HG3 -0.01 -0.03 0.04 -0.04 1.67 1.63 3k7nA1 ARG 476 HD2 0.04 0.01 -0.02 -0.04 3.22 3.21 3k7nA1 ARG 476 HD3 0.02 -0.02 0.00 -0.04 3.22 3.18 3k7nA1 ASN 477 H -0.14 0.08 0.13 -0.55 8.53 8.06 3k7nA1 ASN 477 HA -0.19 0.19 0.40 -0.75 4.76 4.41 3k7nA1 ASN 477 HB2 -0.49 -0.01 0.08 -0.04 2.88 2.43 3k7nA1 ASN 477 HB3 -1.72 0.03 0.09 -0.04 2.79 1.15 3k7nA1 ASN 477 HD21 -0.21 0.00 0.06 -0.04 7.03 6.84 3k7nA1 ASN 477 HD22 -0.22 0.04 0.02 -0.04 7.74 7.54 3k7nA1 GLY 478 H 0.06 0.55 0.22 -0.55 8.43 8.70 3k7nA1 GLY 478 HA2 0.28 -0.02 0.28 -0.51 4.01 4.04 3k7nA1 GLY 478 HA3 0.20 0.06 0.51 -0.51 4.01 4.27 3k7nA1 HIS 479 H 0.20 0.37 -0.20 -0.55 8.41 8.24 3k7nA1 HIS 479 HA 0.11 0.10 0.24 -0.75 4.63 4.33 3k7nA1 HIS 479 HB2 0.03 0.08 0.01 -0.04 3.26 3.35 3k7nA1 HIS 479 HB3 0.05 -0.08 0.04 -0.04 3.20 3.16 3k7nA1 HIS 479 HD2 0.03 0.09 -0.07 -0.04 6.97 6.97 3k7nA1 HIS 479 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 3k7nA1 PRO 480 HA -0.07 0.03 0.14 -0.51 4.44 4.02 3k7nA1 PRO 480 HB2 -0.14 -0.04 0.03 -0.04 2.28 2.09 3k7nA1 PRO 480 HB3 -0.10 0.03 0.08 -0.04 2.02 1.99 3k7nA1 PRO 480 HG2 -0.12 0.02 0.09 -0.04 2.03 1.97 3k7nA1 PRO 480 HG3 0.08 0.08 0.10 -0.04 2.03 2.24 3k7nA1 PRO 480 HD2 -0.81 0.06 0.18 -0.04 3.68 3.07 3k7nA1 PRO 480 HD3 -0.09 0.22 0.26 -0.04 3.65 3.99 3k7nA1 CYS 481 H -0.11 0.12 0.20 -0.55 8.50 8.16 3k7nA1 CYS 481 HA 0.02 0.20 0.48 -0.75 4.58 4.53 3k7nA1 CYS 481 HB2 0.03 -0.11 -0.00 -0.04 2.97 2.84 3k7nA1 CYS 481 HB3 0.08 0.24 -0.07 -0.04 2.97 3.18 3k7nA1 GLN 482 H 0.00 0.18 0.10 -0.55 8.47 8.21 3k7nA1 GLN 482 HA -0.01 0.06 0.33 -0.75 4.36 3.99 3k7nA1 GLN 482 HB2 -0.03 0.07 0.24 -0.04 2.15 2.39 3k7nA1 GLN 482 HB3 -0.01 0.07 0.10 -0.04 2.02 2.13 3k7nA1 GLN 482 HG2 -0.01 -0.21 -0.28 -0.04 2.40 1.86 3k7nA1 GLN 482 HG3 -0.02 0.08 -0.11 -0.04 2.39 2.31 3k7nA1 GLN 482 HE21 0.01 0.02 0.01 -0.04 6.97 6.97 3k7nA1 GLN 482 HE22 0.00 0.02 -0.00 -0.04 7.69 7.67 3k7nA1 ASN 483 H -0.02 0.09 -0.09 -0.55 8.53 7.97 3k7nA1 ASN 483 HA -0.02 0.02 0.26 -0.75 4.76 4.27 3k7nA1 ASN 483 HB2 -0.02 -0.07 -0.56 -0.04 2.88 2.19 3k7nA1 ASN 483 HB3 -0.02 0.11 0.15 -0.04 2.79 2.98 3k7nA1 ASN 483 HD21 -0.01 -0.01 0.01 -0.04 7.03 6.98 3k7nA1 ASN 483 HD22 -0.02 0.05 0.05 -0.04 7.74 7.78 3k7nA1 ASN 484 H -0.06 -0.08 -0.39 -0.55 8.53 7.45 3k7nA1 ASN 484 HA -0.13 -0.07 0.27 -0.75 4.76 4.09 3k7nA1 ASN 484 HB2 -0.05 0.30 0.08 -0.04 2.88 3.17 3k7nA1 ASN 484 HB3 -0.07 -0.01 0.22 -0.04 2.79 2.89 3k7nA1 ASN 484 HD21 -0.04 0.00 -0.01 -0.04 7.03 6.94 3k7nA1 ASN 484 HD22 -0.05 0.03 0.04 -0.04 7.74 7.71 3k7nA1 GLN 485 H -0.14 0.40 0.18 -0.55 8.47 8.36 3k7nA1 GLN 485 HA -0.15 0.19 1.29 -0.75 4.36 4.94 3k7nA1 GLN 485 HB2 -0.06 0.44 -0.23 -0.04 2.15 2.26 3k7nA1 GLN 485 HB3 -0.06 -0.16 -0.27 -0.04 2.02 1.48 3k7nA1 GLN 485 HG2 -0.04 -0.15 -0.09 -0.04 2.40 2.08 3k7nA1 GLN 485 HG3 -0.06 0.00 0.06 -0.04 2.39 2.35 3k7nA1 GLN 485 HE21 -0.02 -0.07 -0.04 -0.04 6.97 6.79 3k7nA1 GLN 485 HE22 -0.02 -0.08 -0.03 -0.04 7.69 7.51 3k7nA1 SER 486 H -0.11 0.22 0.11 -0.55 8.46 8.13 3k7nA1 SER 486 HA -0.33 0.16 -0.80 -0.75 4.49 2.76 3k7nA1 SER 486 HB2 -0.03 -0.05 -0.01 -0.04 3.95 3.82 3k7nA1 SER 486 HB3 0.01 -0.01 -0.11 -0.04 3.93 3.77 3k7nA1 TYR 487 H -1.07 0.11 -0.06 -0.55 8.29 6.71 3k7nA1 TYR 487 HA 0.08 0.03 0.42 -0.75 4.56 4.33 3k7nA1 TYR 487 HB2 0.10 0.11 0.05 -0.04 3.06 3.28 3k7nA1 TYR 487 HB3 0.18 -0.08 -0.07 -0.04 2.98 2.97 3k7nA1 TYR 487 HD2 0.02 0.05 -0.29 -0.04 7.15 6.89 3k7nA1 TYR 487 HE2 -0.02 0.03 0.05 -0.04 6.85 6.88 3k7nA1 CYS 488 H 0.18 0.60 0.04 -0.55 8.50 8.78 3k7nA1 CYS 488 HA 0.12 0.28 0.83 -0.75 4.58 5.05 3k7nA1 CYS 488 HB2 0.12 0.05 0.06 -0.04 2.97 3.16 3k7nA1 CYS 488 HB3 0.04 -0.06 -0.13 -0.04 2.97 2.78 3k7nA1 TYR 489 H 0.12 0.67 0.28 -0.55 8.29 8.80 3k7nA1 TYR 489 HA -0.12 -0.00 0.77 -0.75 4.56 4.45 3k7nA1 TYR 489 HB2 0.17 0.08 -0.14 -0.04 3.06 3.13 3k7nA1 TYR 489 HB3 0.08 0.07 0.04 -0.04 2.98 3.13 3k7nA1 TYR 489 HD2 0.02 -0.01 -0.03 -0.04 7.15 7.08 3k7nA1 TYR 489 HE2 0.12 -0.01 -0.05 -0.04 6.85 6.86 3k7nA1 ASN 490 H -0.38 0.14 0.10 -0.55 8.53 7.83 3k7nA1 ASN 490 HA -0.26 0.05 0.33 -0.75 4.76 4.13 3k7nA1 ASN 490 HB2 -0.47 0.18 -0.17 -0.04 2.88 2.38 3k7nA1 ASN 490 HB3 -0.23 0.03 0.22 -0.04 2.79 2.77 3k7nA1 ASN 490 HD21 -0.23 -0.00 -0.01 -0.04 7.03 6.74 3k7nA1 ASN 490 HD22 -0.22 0.03 -0.01 -0.04 7.74 7.50 3k7nA1 GLY 491 H -0.09 0.07 -0.25 -0.55 8.43 7.61 3k7nA1 GLY 491 HA2 -0.03 0.16 0.25 -0.51 4.01 3.87 3k7nA1 GLY 491 HA3 -0.05 0.04 0.18 -0.51 4.01 3.68 3k7nA1 THR 492 H 0.01 0.11 -0.32 -0.55 8.28 7.53 3k7nA1 THR 492 HA 0.02 0.05 0.75 -0.75 4.39 4.46 3k7nA1 THR 492 HB 0.01 0.24 -0.22 -0.04 4.32 4.30 3k7nA1 THR 492 HG23 0.12 -0.01 -0.13 -0.04 1.22 1.16 3k7nA1 CYS 493 H 0.04 0.14 -0.00 -0.55 8.50 8.14 3k7nA1 CYS 493 HA 0.08 0.37 0.92 -0.75 4.58 5.20 3k7nA1 CYS 493 HB2 0.04 -0.07 -0.17 -0.04 2.97 2.72 3k7nA1 CYS 493 HB3 0.02 -0.01 0.11 -0.04 2.97 3.05 3k7nA1 PRO 494 HA 0.05 -0.03 0.31 -0.51 4.44 4.26 3k7nA1 PRO 494 HB2 0.04 -0.02 -0.15 -0.04 2.28 2.11 3k7nA1 PRO 494 HB3 0.08 0.03 -0.03 -0.04 2.02 2.06 3k7nA1 PRO 494 HG2 0.09 0.15 -0.39 -0.04 2.03 1.85 3k7nA1 PRO 494 HG3 0.17 0.13 -0.07 -0.04 2.03 2.22 3k7nA1 PRO 494 HD2 0.14 0.46 0.21 -0.04 3.68 4.44 3k7nA1 PRO 494 HD3 0.16 0.09 -0.28 -0.04 3.65 3.59 3k7nA1 THR 495 H 0.02 0.14 0.27 -0.55 8.28 8.16 3k7nA1 THR 495 HA 0.00 0.29 0.90 -0.75 4.39 4.82 3k7nA1 THR 495 HB -0.01 0.08 0.23 -0.04 4.32 4.57 3k7nA1 THR 495 HG23 -0.01 0.10 -0.11 -0.04 1.22 1.16 3k7nA1 LEU 496 H -0.01 0.33 0.21 -0.55 8.37 8.35 3k7nA1 LEU 496 HA 0.03 0.11 0.44 -0.75 4.35 4.17 3k7nA1 LEU 496 HB2 -0.01 -0.01 0.18 -0.04 1.64 1.76 3k7nA1 LEU 496 HB3 0.06 0.05 0.11 -0.04 1.64 1.83 3k7nA1 LEU 496 HG -0.03 -0.05 0.07 -0.04 1.64 1.58 3k7nA1 LEU 496 HD13 -0.21 0.02 0.06 -0.04 0.93 0.76 3k7nA1 LEU 496 HD23 0.01 0.03 0.05 -0.04 0.89 0.94 3k7nA1 THR 497 H 0.02 0.15 -0.05 -0.55 8.28 7.86 3k7nA1 THR 497 HA 0.06 -0.01 0.41 -0.75 4.39 4.09 3k7nA1 THR 497 HB 0.02 0.03 0.12 -0.04 4.32 4.44 3k7nA1 THR 497 HG23 0.04 0.02 -0.00 -0.04 1.22 1.24 3k7nA1 ASN 498 H 0.02 0.07 -0.28 -0.55 8.53 7.80 3k7nA1 ASN 498 HA 0.03 0.11 0.37 -0.75 4.76 4.51 3k7nA1 ASN 498 HB2 0.02 -0.05 0.18 -0.04 2.88 2.99 3k7nA1 ASN 498 HB3 0.02 0.04 0.01 -0.04 2.79 2.83 3k7nA1 ASN 498 HD21 0.01 -0.00 0.01 -0.04 7.03 7.01 3k7nA1 ASN 498 HD22 0.01 0.07 0.05 -0.04 7.74 7.84 3k7nA1 GLN 499 H 0.03 0.52 -0.07 -0.55 8.47 8.40 3k7nA1 GLN 499 HA 0.02 0.02 0.50 -0.75 4.36 4.14 3k7nA1 GLN 499 HB2 0.03 0.10 0.14 -0.04 2.15 2.38 3k7nA1 GLN 499 HB3 0.01 0.02 0.01 -0.04 2.02 2.03 3k7nA1 GLN 499 HG2 0.02 0.01 0.03 -0.04 2.40 2.42 3k7nA1 GLN 499 HG3 0.02 -0.07 0.09 -0.04 2.39 2.40 3k7nA1 GLN 499 HE21 0.01 0.00 -0.28 -0.04 6.97 6.67 3k7nA1 GLN 499 HE22 0.02 -0.07 -0.15 -0.04 7.69 7.45 3k7nA1 CYS 500 H 0.04 0.46 -0.25 -0.55 8.50 8.21 3k7nA1 CYS 500 HA 0.00 0.03 0.36 -0.75 4.58 4.22 3k7nA1 CYS 500 HB2 0.09 0.05 -0.10 -0.04 2.97 2.97 3k7nA1 CYS 500 HB3 0.12 -0.03 -0.32 -0.04 2.97 2.69 3k7nA1 ILE 501 H 0.05 0.45 -0.24 -0.55 8.25 7.95 3k7nA1 ILE 501 HA 0.08 0.22 0.40 -0.75 4.18 4.13 3k7nA1 ILE 501 HB 0.04 0.03 0.15 -0.04 1.89 2.06 3k7nA1 ILE 501 HG12 0.09 0.09 0.02 -0.04 1.49 1.65 3k7nA1 ILE 501 HG13 0.08 0.08 0.04 -0.04 1.21 1.36 3k7nA1 ILE 501 HG23 0.03 -0.04 -0.27 -0.04 0.93 0.61 3k7nA1 ILE 501 HD13 0.03 -0.06 -0.02 -0.04 0.88 0.80 3k7nA1 THR 502 H 0.02 0.59 -0.04 -0.55 8.28 8.30 3k7nA1 THR 502 HA 0.01 0.05 0.44 -0.75 4.39 4.13 3k7nA1 THR 502 HB 0.01 -0.04 0.09 -0.04 4.32 4.33 3k7nA1 THR 502 HG23 0.01 0.02 0.04 -0.04 1.22 1.25 3k7nA1 LEU 503 H -0.02 0.38 -0.37 -0.55 8.37 7.81 3k7nA1 LEU 503 HA -0.04 0.03 0.38 -0.75 4.35 3.96 3k7nA1 LEU 503 HB2 -0.06 0.06 0.12 -0.04 1.64 1.71 3k7nA1 LEU 503 HB3 -0.08 -0.05 -0.00 -0.04 1.64 1.47 3k7nA1 LEU 503 HG -0.02 0.00 0.00 -0.04 1.64 1.58 3k7nA1 LEU 503 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 3k7nA1 LEU 503 HD23 -0.03 -0.01 -0.04 -0.04 0.89 0.78 3k7nA1 LEU 504 H -0.08 0.43 -0.09 -0.55 8.37 8.09 3k7nA1 LEU 504 HA -0.19 0.17 0.64 -0.75 4.35 4.22 3k7nA1 LEU 504 HB2 -0.55 0.13 -0.04 -0.04 1.64 1.14 3k7nA1 LEU 504 HB3 -1.28 -0.10 -0.03 -0.04 1.64 0.19 3k7nA1 LEU 504 HG -0.25 -0.05 -0.27 -0.04 1.64 1.03 3k7nA1 LEU 504 HD13 -0.59 -0.02 -0.18 -0.04 0.93 0.09 3k7nA1 LEU 504 HD23 -0.28 0.01 -0.08 -0.04 0.89 0.50 3k7nA1 GLY 505 H 0.00 0.47 0.10 -0.55 8.43 8.46 3k7nA1 GLY 505 HA2 0.05 0.08 0.36 -0.51 4.01 4.00 3k7nA1 GLY 505 HA3 0.13 0.18 0.95 -0.51 4.01 4.76 3k7nA1 PRO 506 HA 0.03 0.09 0.37 -0.51 4.44 4.42 3k7nA1 PRO 506 HB2 -0.16 0.02 -0.01 -0.04 2.28 2.09 3k7nA1 PRO 506 HB3 -0.04 0.01 0.12 -0.04 2.02 2.07 3k7nA1 PRO 506 HG2 -0.17 0.01 0.05 -0.04 2.03 1.89 3k7nA1 PRO 506 HG3 -0.06 0.04 0.07 -0.04 2.03 2.04 3k7nA1 PRO 506 HD2 0.06 0.15 0.24 -0.04 3.68 4.09 3k7nA1 PRO 506 HD3 0.02 0.14 0.19 -0.04 3.65 3.95 3k7nA1 HIS 507 H 0.19 0.12 -0.35 -0.55 8.41 7.82 3k7nA1 HIS 507 HA -0.05 0.14 0.73 -0.75 4.63 4.70 3k7nA1 HIS 507 HB2 0.01 0.07 0.03 -0.04 3.26 3.33 3k7nA1 HIS 507 HB3 -0.32 -0.05 0.13 -0.04 3.20 2.92 3k7nA1 HIS 507 HD2 -0.06 0.00 0.04 -0.04 6.97 6.90 3k7nA1 HIS 507 HE1 0.01 -0.00 -0.00 -0.04 7.75 7.71 3k7nA1 PHE 508 H 0.30 0.43 -0.34 -0.55 8.34 8.18 3k7nA1 PHE 508 HA 0.06 0.10 0.86 -0.75 4.62 4.88 3k7nA1 PHE 508 HB2 0.04 0.17 -0.20 -0.04 3.15 3.13 3k7nA1 PHE 508 HB3 0.04 -0.02 -0.19 -0.04 3.06 2.85 3k7nA1 PHE 508 HD2 0.06 -0.03 -0.43 -0.04 7.28 6.84 3k7nA1 PHE 508 HE2 0.04 -0.01 -0.15 -0.04 7.38 7.23 3k7nA1 PHE 508 HZ 0.02 -0.01 -0.09 -0.04 7.32 7.19 3k7nA1 THR 509 H 0.16 0.82 0.27 -0.55 8.28 8.98 3k7nA1 THR 509 HA 0.11 0.15 0.57 -0.75 4.39 4.47 3k7nA1 THR 509 HB 0.07 -0.06 0.16 -0.04 4.32 4.45 3k7nA1 THR 509 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 3k7nA1 VAL 510 H 0.09 -0.02 0.12 -0.55 8.24 7.88 3k7nA1 VAL 510 HA 0.18 0.20 0.57 -0.75 4.13 4.33 3k7nA1 VAL 510 HB 0.09 -0.18 -0.07 -0.04 2.12 1.91 3k7nA1 VAL 510 HG13 0.06 -0.00 -0.03 -0.04 0.97 0.95 3k7nA1 VAL 510 HG23 0.23 0.10 0.07 -0.04 0.95 1.31 3k7nA1 SER 511 H 0.24 0.50 0.13 -0.55 8.46 8.78 3k7nA1 SER 511 HA 0.11 0.07 0.48 -0.75 4.49 4.39 3k7nA1 SER 511 HB2 0.12 -0.02 -0.14 -0.04 3.95 3.86 3k7nA1 SER 511 HB3 0.04 0.05 -0.07 -0.04 3.93 3.91 3k7nA1 PRO 512 HA 0.09 0.06 0.54 -0.51 4.44 4.61 3k7nA1 PRO 512 HB2 0.04 -0.07 0.03 -0.04 2.28 2.23 3k7nA1 PRO 512 HB3 0.04 0.05 0.12 -0.04 2.02 2.18 3k7nA1 PRO 512 HG2 0.02 0.04 -0.03 -0.04 2.03 2.02 3k7nA1 PRO 512 HG3 0.02 0.04 0.07 -0.04 2.03 2.12 3k7nA1 PRO 512 HD2 0.05 0.34 0.09 -0.04 3.68 4.13 3k7nA1 PRO 512 HD3 0.05 0.05 0.11 -0.04 3.65 3.82 3k7nA1 LYS 513 H 0.07 0.16 0.15 -0.55 8.42 8.25 3k7nA1 LYS 513 HA 0.17 0.12 0.31 -0.75 4.32 4.17 3k7nA1 LYS 513 HB2 0.01 0.06 0.14 -0.04 1.87 2.04 3k7nA1 LYS 513 HB3 0.04 -0.05 0.12 -0.04 1.79 1.86 3k7nA1 LYS 513 HG2 0.03 -0.01 -0.21 -0.04 1.46 1.23 3k7nA1 LYS 513 HG3 0.01 0.03 0.01 -0.04 1.46 1.47 3k7nA1 LYS 513 HD2 0.00 0.01 -0.02 -0.04 1.69 1.65 3k7nA1 LYS 513 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 3k7nA1 LYS 513 HE2 0.01 -0.05 0.02 -0.04 2.99 2.93 3k7nA1 LYS 513 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 3k7nA1 GLY 514 H 0.05 0.07 -0.42 -0.55 8.43 7.58 3k7nA1 GLY 514 HA2 0.03 0.07 0.22 -0.51 4.01 3.81 3k7nA1 GLY 514 HA3 0.00 0.05 0.21 -0.51 4.01 3.76 3k7nA1 CYS 515 H 0.01 0.56 -0.30 -0.55 8.50 8.21 3k7nA1 CYS 515 HA -0.30 0.02 0.39 -0.75 4.58 3.94 3k7nA1 CYS 515 HB2 -0.33 0.10 -0.04 -0.04 2.97 2.65 3k7nA1 CYS 515 HB3 -0.77 -0.01 -0.07 -0.04 2.97 2.08 3k7nA1 PHE 516 H 0.23 0.28 -0.27 -0.55 8.34 8.02 3k7nA1 PHE 516 HA 0.10 0.11 0.24 -0.75 4.62 4.31 3k7nA1 PHE 516 HB2 0.02 0.11 0.00 -0.04 3.15 3.25 3k7nA1 PHE 516 HB3 0.07 -0.03 -0.22 -0.04 3.06 2.84 3k7nA1 PHE 516 HD2 0.08 0.12 -0.07 -0.04 7.28 7.37 3k7nA1 PHE 516 HE2 0.06 0.14 -0.01 -0.04 7.38 7.53 3k7nA1 PHE 516 HZ 0.09 0.04 0.16 -0.04 7.32 7.56 3k7nA1 ASN 517 H 0.03 0.28 -0.53 -0.55 8.53 7.76 3k7nA1 ASN 517 HA 0.05 0.02 0.45 -0.75 4.76 4.52 3k7nA1 ASN 517 HB2 -0.02 0.15 0.05 -0.04 2.88 3.02 3k7nA1 ASN 517 HB3 0.00 -0.06 0.04 -0.04 2.79 2.73 3k7nA1 ASN 517 HD21 0.02 -0.09 -0.01 -0.04 7.03 6.91 3k7nA1 ASN 517 HD22 -0.01 0.07 0.08 -0.04 7.74 7.84 3k7nA1 LEU 518 H -0.15 0.51 -0.13 -0.55 8.37 8.05 3k7nA1 LEU 518 HA -0.04 -0.01 0.44 -0.75 4.35 3.99 3k7nA1 LEU 518 HB2 -0.16 0.08 -0.01 -0.04 1.64 1.50 3k7nA1 LEU 518 HB3 -0.05 -0.09 0.05 -0.04 1.64 1.51 3k7nA1 LEU 518 HG -0.32 0.28 0.19 -0.04 1.64 1.74 3k7nA1 LEU 518 HD13 -0.39 -0.02 -0.01 -0.04 0.93 0.48 3k7nA1 LEU 518 HD23 -0.09 -0.04 0.03 -0.04 0.89 0.75 3k7nA1 ASN 519 H 0.06 0.54 -0.46 -0.55 8.53 8.12 3k7nA1 ASN 519 HA 0.06 -0.06 -0.05 -0.75 4.76 3.95 3k7nA1 ASN 519 HB2 0.11 0.15 0.06 -0.04 2.88 3.15 3k7nA1 ASN 519 HB3 0.05 -0.09 -0.05 -0.04 2.79 2.67 3k7nA1 ASN 519 HD21 0.19 0.35 0.03 -0.04 7.03 7.56 3k7nA1 ASN 519 HD22 0.22 0.35 0.15 -0.04 7.74 8.42 3k7nA1 MET 520 H 0.04 0.57 -0.35 -0.55 8.47 8.18 3k7nA1 MET 520 HA 0.05 0.17 0.64 -0.75 4.52 4.61 3k7nA1 MET 520 HB2 0.02 0.10 0.08 -0.04 2.15 2.31 3k7nA1 MET 520 HB3 0.03 -0.06 0.08 -0.04 2.03 2.04 3k7nA1 MET 520 HG2 0.04 0.21 -0.18 -0.04 2.63 2.66 3k7nA1 MET 520 HG3 0.04 0.01 -0.02 -0.04 2.56 2.55 3k7nA1 MET 520 HE3 0.02 0.02 0.03 -0.04 2.10 2.12 3k7nA1 ARG 521 H 0.05 0.61 -0.12 -0.55 8.46 8.44 3k7nA1 ARG 521 HA 0.04 0.03 0.40 -0.75 4.34 4.05 3k7nA1 ARG 521 HB2 0.05 0.17 0.23 -0.04 1.90 2.31 3k7nA1 ARG 521 HB3 0.05 -0.13 0.09 -0.04 1.80 1.77 3k7nA1 ARG 521 HG2 0.02 -0.04 0.06 -0.04 1.67 1.66 3k7nA1 ARG 521 HG3 0.02 0.05 0.10 -0.04 1.67 1.80 3k7nA1 ARG 521 HD2 0.02 0.01 0.09 -0.04 3.22 3.30 3k7nA1 ARG 521 HD3 0.02 -0.06 0.05 -0.04 3.22 3.18 3k7nA1 GLY 522 H 0.10 0.21 -0.13 -0.55 8.43 8.07 3k7nA1 GLY 522 HA2 0.19 0.05 0.30 -0.51 4.01 4.04 3k7nA1 GLY 522 HA3 0.09 -0.01 0.42 -0.51 4.01 3.99 3k7nA1 ASP 523 H 0.11 0.02 -0.25 -0.55 8.40 7.74 3k7nA1 ASP 523 HA 0.05 0.17 0.44 -0.75 4.63 4.53 3k7nA1 ASP 523 HB2 0.05 -0.11 0.16 -0.04 2.71 2.77 3k7nA1 ASP 523 HB3 0.05 0.07 0.02 -0.04 2.70 2.81 3k7nA1 ASP 524 H 0.06 0.07 0.10 -0.55 8.40 8.09 3k7nA1 ASP 524 HA 0.03 0.32 -0.00 -0.75 4.63 4.23 3k7nA1 ASP 524 HB2 -0.01 0.08 0.10 -0.04 2.71 2.84 3k7nA1 ASP 524 HB3 -0.02 0.02 -0.02 -0.04 2.70 2.64 3k7nA1 GLY 525 H 0.14 -0.09 -0.22 -0.55 8.43 7.72 3k7nA1 GLY 525 HA2 0.23 0.22 0.65 -0.51 4.01 4.59 3k7nA1 GLY 525 HA3 0.11 -0.05 0.21 -0.51 4.01 3.77 3k7nA1 SER 526 H 0.19 0.03 -0.23 -0.55 8.46 7.91 3k7nA1 SER 526 HA -0.14 0.20 0.71 -0.75 4.49 4.51 3k7nA1 SER 526 HB2 0.08 -0.09 0.03 -0.04 3.95 3.92 3k7nA1 SER 526 HB3 0.08 -0.01 -0.51 -0.04 3.93 3.45 3k7nA1 PHE 527 H -0.39 0.25 0.24 -0.55 8.34 7.89 3k7nA1 PHE 527 HA 0.04 0.08 0.77 -0.75 4.62 4.75 3k7nA1 PHE 527 HB2 0.01 0.14 0.05 -0.04 3.15 3.32 3k7nA1 PHE 527 HB3 0.02 0.13 -0.49 -0.04 3.06 2.68 3k7nA1 PHE 527 HD2 0.01 0.04 -0.70 -0.04 7.28 6.58 3k7nA1 PHE 527 HE2 -0.01 0.08 -0.12 -0.04 7.38 7.29 3k7nA1 PHE 527 HZ -0.02 -0.14 0.10 -0.04 7.32 7.22 3k7nA1 CYS 528 H 0.21 0.68 0.24 -0.55 8.50 9.07 3k7nA1 CYS 528 HA 0.12 0.10 0.71 -0.75 4.58 4.76 3k7nA1 CYS 528 HB2 0.09 0.06 -0.11 -0.04 2.97 2.97 3k7nA1 CYS 528 HB3 0.08 0.07 0.02 -0.04 2.97 3.10 3k7nA1 ARG 529 H 0.10 0.25 0.12 -0.55 8.46 8.38 3k7nA1 ARG 529 HA 0.07 0.30 0.64 -0.75 4.34 4.60 3k7nA1 ARG 529 HB2 0.08 -0.06 -0.04 -0.04 1.90 1.84 3k7nA1 ARG 529 HB3 0.04 0.03 -0.18 -0.04 1.80 1.65 3k7nA1 ARG 529 HG2 0.02 0.02 -0.34 -0.04 1.67 1.33 3k7nA1 ARG 529 HG3 0.27 -0.06 -0.48 -0.04 1.67 1.35 3k7nA1 ARG 529 HD2 0.13 -0.05 -0.14 -0.04 3.22 3.12 3k7nA1 ARG 529 HD3 0.04 0.00 -0.07 -0.04 3.22 3.16 3k7nA1 MET 530 H 0.02 0.54 0.08 -0.55 8.47 8.57 3k7nA1 MET 530 HA 0.02 0.14 0.59 -0.75 4.52 4.51 3k7nA1 MET 530 HB2 0.01 -0.15 0.10 -0.04 2.15 2.07 3k7nA1 MET 530 HB3 0.01 -0.09 0.09 -0.04 2.03 1.99 3k7nA1 MET 530 HG2 0.01 -0.00 0.04 -0.04 2.63 2.64 3k7nA1 MET 530 HG3 0.02 0.09 -0.02 -0.04 2.56 2.60 3k7nA1 MET 530 HE3 0.00 -0.03 0.01 -0.04 2.10 2.04 3k7nA1 GLU 531 H 0.01 0.16 0.14 -0.55 8.60 8.36 3k7nA1 GLU 531 HA 0.01 0.06 0.33 -0.75 4.29 3.94 3k7nA1 GLU 531 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 3k7nA1 GLU 531 HB3 0.01 -0.04 0.17 -0.04 1.99 2.08 3k7nA1 GLU 531 HG2 0.01 -0.00 -0.11 -0.04 2.34 2.20 3k7nA1 GLU 531 HG3 0.01 0.01 0.05 -0.04 2.34 2.38 3k7nA1 ASP 532 H 0.01 -0.06 -0.42 -0.55 8.40 7.38 3k7nA1 ASP 532 HA 0.01 0.25 0.58 -0.75 4.63 4.71 3k7nA1 ASP 532 HB2 0.00 0.03 0.11 -0.04 2.71 2.81 3k7nA1 ASP 532 HB3 0.00 -0.04 0.01 -0.04 2.70 2.63 3k7nA1 GLY 533 H 0.00 0.17 -0.01 -0.55 8.43 8.04 3k7nA1 GLY 533 HA2 0.01 -0.09 0.01 -0.51 4.01 3.43 3k7nA1 GLY 533 HA3 0.01 0.14 0.11 -0.51 4.01 3.76 3k7nA1 THR 534 H -0.01 -0.03 -0.03 -0.55 8.28 7.66 3k7nA1 THR 534 HA -0.05 0.16 0.68 -0.75 4.39 4.43 3k7nA1 THR 534 HB -0.03 0.03 0.08 -0.04 4.32 4.36 3k7nA1 THR 534 HG23 -0.01 -0.01 -0.05 -0.04 1.22 1.10 3k7nA1 LYS 535 H -0.11 0.09 0.15 -0.55 8.42 7.99 3k7nA1 LYS 535 HA -0.10 0.26 0.55 -0.75 4.32 4.27 3k7nA1 LYS 535 HB2 -0.23 -0.09 0.17 -0.04 1.87 1.68 3k7nA1 LYS 535 HB3 -0.14 -0.00 -0.02 -0.04 1.79 1.59 3k7nA1 LYS 535 HG2 -0.40 0.09 -0.16 -0.04 1.46 0.95 3k7nA1 LYS 535 HG3 -0.69 0.07 -0.02 -0.04 1.46 0.78 3k7nA1 LYS 535 HD2 -1.11 0.04 -0.03 -0.04 1.69 0.54 3k7nA1 LYS 535 HD3 -0.44 -0.12 0.03 -0.04 1.68 1.11 3k7nA1 LYS 535 HE2 -0.40 -0.15 -0.06 -0.04 2.99 2.34 3k7nA1 LYS 535 HE3 -1.41 0.10 -0.14 -0.04 2.99 1.49 3k7nA1 ILE 536 H 0.07 0.62 0.28 -0.55 8.25 8.67 3k7nA1 ILE 536 HA 0.02 0.15 0.70 -0.75 4.18 4.30 3k7nA1 ILE 536 HB 0.03 0.06 0.08 -0.04 1.89 2.02 3k7nA1 ILE 536 HG12 0.05 -0.06 -0.27 -0.04 1.49 1.17 3k7nA1 ILE 536 HG13 0.06 0.02 -0.26 -0.04 1.21 0.99 3k7nA1 ILE 536 HG23 0.01 -0.01 -0.19 -0.04 0.93 0.69 3k7nA1 ILE 536 HD13 0.03 -0.02 -0.10 -0.04 0.88 0.75 3k7nA1 PRO 537 HA 0.09 0.02 0.50 -0.51 4.44 4.54 3k7nA1 PRO 537 HB2 0.04 0.10 -0.05 -0.04 2.28 2.33 3k7nA1 PRO 537 HB3 0.05 0.19 -0.15 -0.04 2.02 2.07 3k7nA1 PRO 537 HG2 0.03 -0.07 0.03 -0.04 2.03 1.98 3k7nA1 PRO 537 HG3 0.03 0.01 0.06 -0.04 2.03 2.09 3k7nA1 PRO 537 HD2 0.03 0.03 0.25 -0.04 3.68 3.95 3k7nA1 PRO 537 HD3 0.03 0.20 0.15 -0.04 3.65 3.99 3k7nA1 CYS 538 H 0.07 0.67 0.32 -0.55 8.50 9.01 3k7nA1 CYS 538 HA 0.05 0.09 0.70 -0.75 4.58 4.67 3k7nA1 CYS 538 HB2 0.06 -0.09 -0.37 -0.04 2.97 2.52 3k7nA1 CYS 538 HB3 0.05 0.00 -0.25 -0.04 2.97 2.73 3k7nA1 ALA 539 H 0.03 0.12 0.08 -0.55 8.40 8.09 3k7nA1 ALA 539 HA 0.02 0.14 0.64 -0.75 4.34 4.39 3k7nA1 ALA 539 HB3 0.01 0.00 0.10 -0.04 1.41 1.49 3k7nA1 ALA 540 H 0.01 0.17 0.12 -0.55 8.40 8.16 3k7nA1 ALA 540 HA 0.02 0.13 0.23 -0.75 4.34 3.98 3k7nA1 ALA 540 HB3 0.01 0.02 0.06 -0.04 1.41 1.46 3k7nA1 LYS 541 H 0.01 0.05 -0.29 -0.55 8.42 7.63 3k7nA1 LYS 541 HA -0.00 0.15 0.49 -0.75 4.32 4.20 3k7nA1 LYS 541 HB2 -0.01 0.05 0.07 -0.04 1.87 1.94 3k7nA1 LYS 541 HB3 -0.00 -0.05 0.05 -0.04 1.79 1.75 3k7nA1 LYS 541 HG2 -0.00 -0.09 -0.06 -0.04 1.46 1.27 3k7nA1 LYS 541 HG3 -0.01 0.04 -0.29 -0.04 1.46 1.16 3k7nA1 LYS 541 HD2 -0.02 0.06 -0.02 -0.04 1.69 1.68 3k7nA1 LYS 541 HD3 -0.01 -0.05 -0.01 -0.04 1.68 1.57 3k7nA1 LYS 541 HE2 -0.01 -0.02 0.00 -0.04 2.99 2.92 3k7nA1 LYS 541 HE3 -0.01 -0.06 -0.01 -0.04 2.99 2.87 3k7nA1 ASP 542 H 0.01 0.32 -0.37 -0.55 8.40 7.82 3k7nA1 ASP 542 HA -0.00 0.09 0.53 -0.75 4.63 4.49 3k7nA1 ASP 542 HB2 0.02 0.08 0.08 -0.04 2.71 2.85 3k7nA1 ASP 542 HB3 0.02 0.15 0.17 -0.04 2.70 3.00 3k7nA1 VAL 543 H 0.03 0.25 -0.43 -0.55 8.24 7.55 3k7nA1 VAL 543 HA 0.09 0.05 -0.02 -0.75 4.13 3.50 3k7nA1 VAL 543 HB 0.16 0.21 -0.16 -0.04 2.12 2.30 3k7nA1 VAL 543 HG13 0.06 -0.01 -0.16 -0.04 0.97 0.81 3k7nA1 VAL 543 HG23 0.06 0.02 -0.09 -0.04 0.95 0.90 3k7nA1 LYS 544 H -0.01 0.13 -0.27 -0.55 8.42 7.71 3k7nA1 LYS 544 HA -0.04 0.14 0.29 -0.75 4.32 3.96 3k7nA1 LYS 544 HB2 -0.14 0.06 0.03 -0.04 1.87 1.78 3k7nA1 LYS 544 HB3 -0.30 -0.01 0.06 -0.04 1.79 1.50 3k7nA1 LYS 544 HG2 -0.73 -0.02 -0.04 -0.04 1.46 0.63 3k7nA1 LYS 544 HG3 -0.22 0.03 0.01 -0.04 1.46 1.24 3k7nA1 LYS 544 HD2 -0.30 0.04 -0.00 -0.04 1.69 1.38 3k7nA1 LYS 544 HD3 -0.85 -0.02 0.02 -0.04 1.68 0.79 3k7nA1 LYS 544 HE2 -0.25 -0.01 0.01 -0.04 2.99 2.70 3k7nA1 LYS 544 HE3 -0.18 0.03 -0.02 -0.04 2.99 2.78 3k7nA1 CYS 545 H 0.01 0.34 -0.35 -0.55 8.50 7.96 3k7nA1 CYS 545 HA -0.00 0.03 0.60 -0.75 4.58 4.46 3k7nA1 CYS 545 HB2 0.00 0.21 -0.19 -0.04 2.97 2.95 3k7nA1 CYS 545 HB3 -0.01 -0.12 -0.19 -0.04 2.97 2.61 3k7nA1 GLY 546 H 0.08 0.31 -0.39 -0.55 8.43 7.89 3k7nA1 GLY 546 HA2 0.01 0.05 0.87 -0.51 4.01 4.43 3k7nA1 GLY 546 HA3 0.00 0.09 0.46 -0.51 4.01 4.05 3k7nA1 ARG 547 H -0.36 0.48 0.30 -0.55 8.46 8.33 3k7nA1 ARG 547 HA -0.33 0.20 0.45 -0.75 4.34 3.91 3k7nA1 ARG 547 HB2 -1.00 0.04 0.15 -0.04 1.90 1.05 3k7nA1 ARG 547 HB3 -0.53 -0.20 0.19 -0.04 1.80 1.22 3k7nA1 ARG 547 HG2 -0.54 0.03 0.03 -0.04 1.67 1.16 3k7nA1 ARG 547 HG3 -0.81 0.08 -0.21 -0.04 1.67 0.68 3k7nA1 ARG 547 HD2 -0.29 -0.05 0.05 -0.04 3.22 2.89 3k7nA1 ARG 547 HD3 -0.33 0.08 -0.14 -0.04 3.22 2.78 3k7nA1 LEU 548 H -0.25 0.58 0.31 -0.55 8.37 8.47 3k7nA1 LEU 548 HA 0.04 0.06 0.66 -0.75 4.35 4.35 3k7nA1 LEU 548 HB2 -0.08 0.04 -0.13 -0.04 1.64 1.43 3k7nA1 LEU 548 HB3 -0.12 -0.03 -0.07 -0.04 1.64 1.37 3k7nA1 LEU 548 HG 0.05 -0.03 -0.12 -0.04 1.64 1.49 3k7nA1 LEU 548 HD13 -0.00 -0.02 -0.22 -0.04 0.93 0.64 3k7nA1 LEU 548 HD23 0.20 0.03 -0.01 -0.04 0.89 1.07 3k7nA1 TYR 549 H -0.15 0.18 0.21 -0.55 8.29 7.98 3k7nA1 TYR 549 HA -0.15 0.38 0.97 -0.75 4.56 5.00 3k7nA1 TYR 549 HB2 -0.69 -0.10 -0.03 -0.04 3.06 2.20 3k7nA1 TYR 549 HB3 -0.24 -0.02 -0.09 -0.04 2.98 2.59 3k7nA1 TYR 549 HD2 -0.96 0.00 -0.25 -0.04 7.15 5.91 3k7nA1 TYR 549 HE2 -0.23 -0.01 -0.15 -0.04 6.85 6.42 3k7nA1 CYS 550 H 0.08 0.91 0.37 -0.55 8.50 9.31 3k7nA1 CYS 550 HA 0.15 0.14 0.94 -0.75 4.58 5.05 3k7nA1 CYS 550 HB2 0.03 0.00 -0.17 -0.04 2.97 2.80 3k7nA1 CYS 550 HB3 0.16 0.00 -0.09 -0.04 2.97 3.00 3k7nA1 THR 551 H 0.22 0.70 0.20 -0.55 8.28 8.85 3k7nA1 THR 551 HA 0.17 0.06 0.72 -0.75 4.39 4.59 3k7nA1 THR 551 HB 0.08 0.23 -0.24 -0.04 4.32 4.36 3k7nA1 THR 551 HG23 0.06 0.04 -0.24 -0.04 1.22 1.04 3k7nA1 GLU 552 H -0.04 0.10 0.08 -0.55 8.60 8.18 3k7nA1 GLU 552 HA -0.60 0.21 0.71 -0.75 4.29 3.85 3k7nA1 GLU 552 HB2 -0.16 -0.10 0.14 -0.04 2.09 1.93 3k7nA1 GLU 552 HB3 -0.19 0.15 -0.02 -0.04 1.99 1.90 3k7nA1 GLU 552 HG2 -0.56 0.13 0.08 -0.04 2.34 1.95 3k7nA1 GLU 552 HG3 -0.83 -0.05 -0.00 -0.04 2.34 1.41 3k7nA1 LYS 553 H -0.15 0.71 0.34 -0.55 8.42 8.77 3k7nA1 LYS 553 HA -0.01 -0.06 0.37 -0.75 4.32 3.86 3k7nA1 LYS 553 HB2 -0.03 0.19 0.05 -0.04 1.87 2.04 3k7nA1 LYS 553 HB3 -0.01 -0.02 -0.03 -0.04 1.79 1.68 3k7nA1 LYS 553 HG2 0.01 0.00 -0.06 -0.04 1.46 1.37 3k7nA1 LYS 553 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 3k7nA1 LYS 553 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 3k7nA1 LYS 553 HD3 -0.00 0.01 -0.02 -0.04 1.68 1.63 3k7nA1 LYS 553 HE2 0.01 0.04 0.01 -0.04 2.99 3.01 3k7nA1 LYS 553 HE3 0.01 0.02 0.01 -0.04 2.99 2.98 3k7nA1 ASN 554 H -0.00 0.06 0.14 -0.55 8.53 8.18 3k7nA1 ASN 554 HA -0.00 -0.05 0.36 -0.75 4.76 4.32 3k7nA1 ASN 554 HB2 -0.01 0.04 0.24 -0.04 2.88 3.10 3k7nA1 ASN 554 HB3 -0.00 -0.03 0.13 -0.04 2.79 2.84 3k7nA1 ASN 554 HD21 -0.01 -0.02 -0.12 -0.04 7.03 6.84 3k7nA1 ASN 554 HD22 -0.01 0.07 -0.09 -0.04 7.74 7.66 3k7nA1 THR 555 H -0.01 0.20 -0.12 -0.55 8.28 7.80 3k7nA1 THR 555 HA -0.01 0.24 1.01 -0.75 4.39 4.87 3k7nA1 THR 555 HB -0.02 -0.05 0.19 -0.04 4.32 4.40 3k7nA1 THR 555 HG23 -0.04 0.09 -0.18 -0.04 1.22 1.04 3k7nA1 MET 556 H 0.01 0.08 0.06 -0.55 8.47 8.08 3k7nA1 MET 556 HA 0.01 -0.02 0.38 -0.75 4.52 4.14 3k7nA1 MET 556 HB2 -0.00 0.24 -0.42 -0.04 2.15 1.93 3k7nA1 MET 556 HB3 -0.00 -0.04 0.10 -0.04 2.03 2.05 3k7nA1 MET 556 HG2 -0.00 0.02 -0.26 -0.04 2.63 2.35 3k7nA1 MET 556 HG3 -0.00 0.00 -0.08 -0.04 2.56 2.44 3k7nA1 MET 556 HE3 0.01 -0.01 0.01 -0.04 2.10 2.07 3k7nA1 SER 557 H 0.01 0.01 -0.44 -0.55 8.46 7.49 3k7nA1 SER 557 HA -0.00 0.11 0.75 -0.75 4.49 4.60 3k7nA1 SER 557 HB2 0.04 -0.09 0.09 -0.04 3.95 3.95 3k7nA1 SER 557 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 3k7nA1 CYS 558 H -0.02 0.17 0.17 -0.55 8.50 8.27 3k7nA1 CYS 558 HA -0.01 0.15 0.48 -0.75 4.58 4.45 3k7nA1 CYS 558 HB2 -0.13 -0.01 0.12 -0.04 2.97 2.91 3k7nA1 CYS 558 HB3 -0.31 0.03 -0.12 -0.04 2.97 2.53 3k7nA1 LEU 559 H 0.10 0.61 0.25 -0.55 8.37 8.79 3k7nA1 LEU 559 HA 0.07 0.11 0.29 -0.75 4.35 4.06 3k7nA1 LEU 559 HB2 0.10 0.06 -0.11 -0.04 1.64 1.66 3k7nA1 LEU 559 HB3 0.06 0.01 -0.12 -0.04 1.64 1.54 3k7nA1 LEU 559 HG 0.07 -0.25 -0.30 -0.04 1.64 1.12 3k7nA1 LEU 559 HD13 0.15 -0.01 -0.06 -0.04 0.93 0.97 3k7nA1 LEU 559 HD23 0.05 0.02 -0.11 -0.04 0.89 0.81 3k7nA1 ILE 560 H 0.03 0.16 0.14 -0.55 8.25 8.03 3k7nA1 ILE 560 HA -0.11 0.31 0.92 -0.75 4.18 4.54 3k7nA1 ILE 560 HB -0.01 -0.09 0.11 -0.04 1.89 1.86 3k7nA1 ILE 560 HG12 -0.25 0.16 -0.10 -0.04 1.49 1.26 3k7nA1 ILE 560 HG13 0.14 -0.10 -0.21 -0.04 1.21 1.00 3k7nA1 ILE 560 HG23 -0.11 0.04 -0.17 -0.04 0.93 0.66 3k7nA1 ILE 560 HD13 0.08 -0.01 -0.07 -0.04 0.88 0.84 3k7nA1 PRO 561 HA -0.09 0.08 0.49 -0.51 4.44 4.41 3k7nA1 PRO 561 HB2 -0.08 0.05 -0.06 -0.04 2.28 2.15 3k7nA1 PRO 561 HB3 -0.12 0.02 -0.01 -0.04 2.02 1.87 3k7nA1 PRO 561 HG2 -0.09 -0.01 0.05 -0.04 2.03 1.94 3k7nA1 PRO 561 HG3 -0.08 -0.00 -0.04 -0.04 2.03 1.86 3k7nA1 PRO 561 HD2 -0.15 0.27 0.24 -0.04 3.68 4.00 3k7nA1 PRO 561 HD3 -0.09 0.09 0.07 -0.04 3.65 3.67 3k7nA1 PRO 562 HA -0.02 0.03 0.12 -0.51 4.44 4.06 3k7nA1 PRO 562 HB2 -0.01 -0.01 0.03 -0.04 2.28 2.25 3k7nA1 PRO 562 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 3k7nA1 PRO 562 HG2 -0.03 0.02 0.12 -0.04 2.03 2.10 3k7nA1 PRO 562 HG3 -0.02 0.00 0.10 -0.04 2.03 2.07 3k7nA1 PRO 562 HD2 -0.06 0.09 0.16 -0.04 3.68 3.83 3k7nA1 PRO 562 HD3 -0.05 0.14 0.25 -0.04 3.65 3.96 3k7nA1 ASN 563 H -0.01 0.17 0.07 -0.55 8.53 8.21 3k7nA1 ASN 563 HA -0.01 0.18 0.84 -0.75 4.76 5.02 3k7nA1 ASN 563 HB2 -0.00 -0.15 0.01 -0.04 2.88 2.69 3k7nA1 ASN 563 HB3 -0.02 0.14 -0.13 -0.04 2.79 2.74 3k7nA1 ASN 563 HD21 -0.08 0.08 0.11 -0.04 7.03 7.10 3k7nA1 ASN 563 HD22 -0.05 0.01 -0.02 -0.04 7.74 7.64 3k7nA1 PRO 564 HA 0.01 0.04 0.38 -0.51 4.44 4.36 3k7nA1 PRO 564 HB2 0.01 0.04 0.01 -0.04 2.28 2.30 3k7nA1 PRO 564 HB3 0.00 0.01 0.09 -0.04 2.02 2.09 3k7nA1 PRO 564 HG2 0.00 0.02 0.07 -0.04 2.03 2.08 3k7nA1 PRO 564 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 3k7nA1 PRO 564 HD2 -0.00 0.17 0.22 -0.04 3.68 4.03 3k7nA1 PRO 564 HD3 0.00 0.12 0.07 -0.04 3.65 3.80 3k7nA1 ASP 565 H 0.02 -0.04 -0.32 -0.55 8.40 7.51 3k7nA1 ASP 565 HA 0.03 0.02 0.35 -0.75 4.63 4.27 3k7nA1 ASP 565 HB2 0.05 -0.07 -0.06 -0.04 2.71 2.59 3k7nA1 ASP 565 HB3 0.05 0.04 -0.02 -0.04 2.70 2.73 3k7nA1 GLY 566 H 0.32 0.09 0.03 -0.55 8.43 8.32 3k7nA1 GLY 566 HA2 0.04 -0.16 0.17 -0.51 4.01 3.55 3k7nA1 GLY 566 HA3 0.03 0.12 0.29 -0.51 4.01 3.94 3k7nA1 ILE 567 H -0.05 0.17 0.10 -0.55 8.25 7.93 3k7nA1 ILE 567 HA -0.01 0.02 0.12 -0.75 4.18 3.56 3k7nA1 ILE 567 HB -0.06 0.04 0.12 -0.04 1.89 1.94 3k7nA1 ILE 567 HG12 -0.01 0.02 -0.02 -0.04 1.49 1.44 3k7nA1 ILE 567 HG13 -0.01 -0.11 -0.05 -0.04 1.21 1.00 3k7nA1 ILE 567 HG23 -0.03 -0.00 -0.16 -0.04 0.93 0.69 3k7nA1 ILE 567 HD13 -0.03 0.02 -0.04 -0.04 0.88 0.79 3k7nA1 MET 568 H -0.00 0.14 0.13 -0.55 8.47 8.19 3k7nA1 MET 568 HA -0.07 0.23 0.62 -0.75 4.52 4.55 3k7nA1 MET 568 HB2 0.01 0.00 -0.07 -0.04 2.15 2.05 3k7nA1 MET 568 HB3 -0.01 0.17 -0.10 -0.04 2.03 2.05 3k7nA1 MET 568 HG2 -0.01 0.07 -0.52 -0.04 2.63 2.12 3k7nA1 MET 568 HG3 0.07 -0.01 -0.11 -0.04 2.56 2.47 3k7nA1 MET 568 HE3 0.06 -0.01 -0.00 -0.04 2.10 2.11 3k7nA1 ALA 569 H 0.01 0.39 -0.04 -0.55 8.40 8.20 3k7nA1 ALA 569 HA 0.01 -0.10 0.48 -0.75 4.34 3.97 3k7nA1 ALA 569 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 3k7nA1 GLU 570 H 0.01 0.01 0.13 -0.55 8.60 8.20 3k7nA1 GLU 570 HA 0.01 0.15 0.56 -0.75 4.29 4.25 3k7nA1 GLU 570 HB2 0.02 -0.12 0.07 -0.04 2.09 2.01 3k7nA1 GLU 570 HB3 0.03 0.11 -0.05 -0.04 1.99 2.04 3k7nA1 GLU 570 HG2 0.03 0.04 0.04 -0.04 2.34 2.41 3k7nA1 GLU 570 HG3 0.02 0.03 0.04 -0.04 2.34 2.39 3k7nA1 PRO 571 HA -0.13 0.05 0.38 -0.51 4.44 4.23 3k7nA1 PRO 571 HB2 -0.17 0.02 0.06 -0.04 2.28 2.15 3k7nA1 PRO 571 HB3 -0.15 -0.02 0.12 -0.04 2.02 1.93 3k7nA1 PRO 571 HG2 0.05 0.04 0.09 -0.04 2.03 2.17 3k7nA1 PRO 571 HG3 -0.00 0.03 0.10 -0.04 2.03 2.11 3k7nA1 PRO 571 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 3k7nA1 PRO 571 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 3k7nA1 GLY 572 H -0.22 0.78 0.32 -0.55 8.43 8.76 3k7nA1 GLY 572 HA2 -0.14 -0.03 0.27 -0.51 4.01 3.59 3k7nA1 GLY 572 HA3 -0.29 0.03 0.36 -0.51 4.01 3.60 3k7nA1 THR 573 H -0.06 0.42 -0.28 -0.55 8.28 7.81 3k7nA1 THR 573 HA 0.03 0.18 0.37 -0.75 4.39 4.21 3k7nA1 THR 573 HB -0.02 -0.06 -0.03 -0.04 4.32 4.16 3k7nA1 THR 573 HG23 -0.01 -0.00 -0.23 -0.04 1.22 0.93 3k7nA1 LYS 574 H 0.03 0.25 0.23 -0.55 8.42 8.38 3k7nA1 LYS 574 HA 0.14 0.18 0.67 -0.75 4.32 4.56 3k7nA1 LYS 574 HB2 -0.02 -0.05 -0.13 -0.04 1.87 1.64 3k7nA1 LYS 574 HB3 -0.03 0.00 0.16 -0.04 1.79 1.87 3k7nA1 LYS 574 HG2 0.04 -0.30 -0.23 -0.04 1.46 0.93 3k7nA1 LYS 574 HG3 0.25 0.09 0.03 -0.04 1.46 1.79 3k7nA1 LYS 574 HD2 -0.29 0.02 -0.28 -0.04 1.69 1.11 3k7nA1 LYS 574 HD3 -0.09 -0.02 -0.03 -0.04 1.68 1.51 3k7nA1 LYS 574 HE2 -0.01 -0.14 -0.16 -0.04 2.99 2.63 3k7nA1 LYS 574 HE3 -0.04 -0.09 -0.01 -0.04 2.99 2.80 3k7nA1 CYS 575 H 0.03 0.50 0.14 -0.55 8.50 8.63 3k7nA1 CYS 575 HA -0.07 0.19 0.80 -0.75 4.58 4.75 3k7nA1 CYS 575 HB2 -0.06 -0.06 0.04 -0.04 2.97 2.85 3k7nA1 CYS 575 HB3 -0.05 0.02 -0.23 -0.04 2.97 2.67 3k7nA1 GLY 576 H 0.02 0.23 -0.15 -0.55 8.43 7.97 3k7nA1 GLY 576 HA2 -0.01 0.00 0.41 -0.51 4.01 3.91 3k7nA1 GLY 576 HA3 -0.01 0.13 0.21 -0.51 4.01 3.83 3k7nA1 ASP 577 H 0.02 0.12 0.13 -0.55 8.40 8.12 3k7nA1 ASP 577 HA 0.12 0.07 0.43 -0.75 4.63 4.50 3k7nA1 ASP 577 HB2 0.02 0.00 0.14 -0.04 2.71 2.84 3k7nA1 ASP 577 HB3 0.05 0.03 0.10 -0.04 2.70 2.83 3k7nA1 GLY 578 H 0.27 0.14 0.22 -0.55 8.43 8.52 3k7nA1 GLY 578 HA2 -0.12 0.00 0.38 -0.51 4.01 3.76 3k7nA1 GLY 578 HA3 -0.03 0.06 0.52 -0.51 4.01 4.04 3k7nA1 MET 579 H 0.08 0.45 -0.31 -0.55 8.47 8.14 3k7nA1 MET 579 HA -0.13 0.15 0.93 -0.75 4.52 4.72 3k7nA1 MET 579 HB2 -0.01 -0.08 -0.32 -0.04 2.15 1.69 3k7nA1 MET 579 HB3 -0.05 -0.00 -0.16 -0.04 2.03 1.78 3k7nA1 MET 579 HG2 -0.07 0.04 -0.44 -0.04 2.63 2.13 3k7nA1 MET 579 HG3 -0.04 -0.07 -0.95 -0.04 2.56 1.46 3k7nA1 MET 579 HE3 -0.04 -0.03 -0.38 -0.04 2.10 1.61 3k7nA1 VAL 580 H -0.11 0.65 0.26 -0.55 8.24 8.48 3k7nA1 VAL 580 HA 0.00 0.24 0.93 -0.75 4.13 4.55 3k7nA1 VAL 580 HB -0.05 0.04 -0.24 -0.04 2.12 1.82 3k7nA1 VAL 580 HG13 0.09 -0.03 -0.35 -0.04 0.97 0.64 3k7nA1 VAL 580 HG23 -0.37 -0.02 -0.22 -0.04 0.95 0.30 3k7nA1 CYS 581 H -0.05 0.66 0.14 -0.55 8.50 8.70 3k7nA1 CYS 581 HA -0.06 0.33 0.66 -0.75 4.58 4.75 3k7nA1 CYS 581 HB2 -0.06 -0.06 0.00 -0.04 2.97 2.81 3k7nA1 CYS 581 HB3 -0.05 -0.02 -0.15 -0.04 2.97 2.71 3k7nA1 SER 582 H -0.07 0.79 0.34 -0.55 8.46 8.96 3k7nA1 SER 582 HA -0.10 0.03 0.80 -0.75 4.49 4.46 3k7nA1 SER 582 HB2 -0.19 0.05 -0.18 -0.04 3.95 3.59 3k7nA1 SER 582 HB3 -0.12 0.05 0.03 -0.04 3.93 3.86 3k7nA1 LYS 583 H -0.03 0.16 0.13 -0.55 8.42 8.13 3k7nA1 LYS 583 HA -0.01 0.08 0.34 -0.75 4.32 3.97 3k7nA1 LYS 583 HB2 -0.01 0.08 0.08 -0.04 1.87 1.98 3k7nA1 LYS 583 HB3 -0.00 -0.04 0.24 -0.04 1.79 1.95 3k7nA1 LYS 583 HG2 0.01 0.04 0.08 -0.04 1.46 1.55 3k7nA1 LYS 583 HG3 -0.00 -0.05 0.06 -0.04 1.46 1.43 3k7nA1 LYS 583 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.60 3k7nA1 LYS 583 HD3 0.00 -0.01 0.02 -0.04 1.68 1.66 3k7nA1 LYS 583 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 3k7nA1 LYS 583 HE3 0.02 -0.01 0.00 -0.04 2.99 2.96 3k7nA1 GLY 584 H -0.02 0.04 -0.24 -0.55 8.43 7.67 3k7nA1 GLY 584 HA2 0.01 0.12 0.27 -0.51 4.01 3.89 3k7nA1 GLY 584 HA3 0.02 0.30 0.37 -0.51 4.01 4.19 3k7nA1 GLN 585 H -0.03 0.19 -0.42 -0.55 8.47 7.67 3k7nA1 GLN 585 HA -0.01 0.19 0.97 -0.75 4.36 4.76 3k7nA1 GLN 585 HB2 -0.02 0.14 -0.06 -0.04 2.15 2.16 3k7nA1 GLN 585 HB3 -0.02 -0.01 -0.12 -0.04 2.02 1.83 3k7nA1 GLN 585 HG2 0.00 -0.06 0.01 -0.04 2.40 2.31 3k7nA1 GLN 585 HG3 0.00 0.13 -0.36 -0.04 2.39 2.12 3k7nA1 GLN 585 HE21 -0.00 -0.04 -0.01 -0.04 6.97 6.88 3k7nA1 GLN 585 HE22 0.00 -0.03 -0.01 -0.04 7.69 7.61 3k7nA1 CYS 586 H -0.02 0.12 0.04 -0.55 8.50 8.10 3k7nA1 CYS 586 HA -0.05 0.15 0.64 -0.75 4.58 4.57 3k7nA1 CYS 586 HB2 -0.03 -0.08 -0.03 -0.04 2.97 2.80 3k7nA1 CYS 586 HB3 -0.02 0.04 -0.00 -0.04 2.97 2.95 3k7nA1 VAL 587 H -0.08 0.57 0.24 -0.55 8.24 8.42 3k7nA1 VAL 587 HA -0.06 0.17 0.94 -0.75 4.13 4.43 3k7nA1 VAL 587 HB -0.08 -0.11 0.11 -0.04 2.12 2.00 3k7nA1 VAL 587 HG13 -0.06 0.01 -0.31 -0.04 0.97 0.57 3k7nA1 VAL 587 HG23 -0.15 0.08 -0.17 -0.04 0.95 0.67 3k7nA1 ASP 588 H -0.08 0.09 0.11 -0.55 8.40 7.97 3k7nA1 ASP 588 HA -0.11 0.34 0.75 -0.75 4.63 4.86 3k7nA1 ASP 588 HB2 -0.06 -0.08 0.06 -0.04 2.71 2.59 3k7nA1 ASP 588 HB3 -0.07 -0.07 -0.39 -0.04 2.70 2.12 3k7nA1 VAL 589 H -0.21 0.39 0.17 -0.55 8.24 8.04 3k7nA1 VAL 589 HA -0.14 -0.12 0.29 -0.75 4.13 3.40 3k7nA1 VAL 589 HB -0.19 0.05 0.07 -0.04 2.12 2.02 3k7nA1 VAL 589 HG13 0.01 -0.03 0.07 -0.04 0.97 0.98 3k7nA1 VAL 589 HG23 -0.46 0.08 -0.08 -0.04 0.95 0.44 3k7nA1 GLN 590 H -0.04 0.13 -0.06 -0.55 8.47 7.95 3k7nA1 GLN 590 HA -0.01 -0.07 0.29 -0.75 4.36 3.81 3k7nA1 GLN 590 HB2 0.01 0.08 0.24 -0.04 2.15 2.44 3k7nA1 GLN 590 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 3k7nA1 GLN 590 HG2 0.00 0.02 0.05 -0.04 2.40 2.43 3k7nA1 GLN 590 HG3 -0.01 0.02 0.05 -0.04 2.39 2.41 3k7nA1 GLN 590 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 3k7nA1 GLN 590 HE22 -0.01 -0.00 0.02 -0.04 7.69 7.66 3k7nA1 THR 591 H -0.09 0.56 -0.23 -0.55 8.28 7.97 3k7nA1 THR 591 HA -0.01 0.18 -0.22 -0.75 4.39 3.59 3k7nA1 THR 591 HB -0.09 0.01 0.25 -0.04 4.32 4.44 3k7nA1 THR 591 HG23 -0.02 -0.02 -0.00 -0.04 1.22 1.14 3k7nA1 ALA 592 H -0.41 0.07 0.08 -0.55 8.40 7.59 3k7nA1 ALA 592 HA 0.96 0.05 0.16 -0.75 4.34 4.76 3k7nA1 ALA 592 HB3 0.13 -0.03 0.06 -0.04 1.41 1.53 3k7nA1 TYR 593 H 0.18 0.39 -0.11 -0.55 8.29 8.20 3k7nA1 TYR 593 HA 0.01 0.20 -0.63 -0.75 4.56 3.39 3k7nA1 TYR 593 HB2 0.08 0.03 -0.10 -0.04 3.06 3.03 3k7nA1 TYR 593 HB3 0.12 0.07 -0.04 -0.04 2.98 3.09 3k7nA1 TYR 593 HD2 0.11 -0.10 -0.04 -0.04 7.15 7.08 3k7nA1 TYR 593 HE2 0.02 0.05 -0.06 -0.04 6.85 6.82