============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 51 rings ring int. center anis. iso. TYR 1 0.840 102.431 47.731 -10.949 -99.200 -91.000 PHE 16 1.000 95.099 32.827 -7.835 -99.200 -91.000 TRP 19 1.040 102.289 27.411 -2.641 -99.200 -91.000 TRP6 19 1.020 103.340 28.090 -0.636 -99.200 -91.000 TRP 21 1.040 99.776 34.475 -7.838 -99.200 -91.000 TRP6 21 1.020 99.345 35.207 -10.044 -99.200 -91.000 HIS 32 0.900 89.439 41.680 -9.608 -99.200 -91.000 TYR 34 0.840 88.178 44.620 0.657 -99.200 -91.000 HIS 35 0.900 88.227 48.942 -6.730 -99.200 -91.000 PHE 43 1.000 79.798 48.344 2.943 -99.200 -91.000 TRP 53 1.040 93.085 48.125 5.759 -99.200 -91.000 TRP6 53 1.020 92.039 46.300 4.691 -99.200 -91.000 PHE 55 1.000 101.284 48.380 -1.002 -99.200 -91.000 HIS 58 0.900 103.557 43.049 2.827 -99.200 -91.000 TYR 61 0.840 98.994 38.980 8.189 -99.200 -91.000 PHE 66 1.000 99.911 27.728 8.127 -99.200 -91.000 HIS 67 0.900 99.952 30.492 12.057 -99.200 -91.000 PHE 69 1.000 99.940 40.039 2.209 -99.200 -91.000 HIS 71 0.900 96.938 31.358 7.259 -99.200 -91.000 PHE 73 1.000 96.403 35.891 -2.549 -99.200 -91.000 TYR 80 0.840 87.084 37.186 -5.406 -99.200 -91.000 TRP 84 1.040 83.211 35.453 -7.197 -99.200 -91.000 TRP6 84 1.020 81.504 37.096 -7.351 -99.200 -91.000 PHE 92 1.000 76.283 35.231 4.623 -99.200 -91.000 HIS 107 0.900 93.224 34.480 9.389 -99.200 -91.000 HIS 111 0.900 100.567 33.154 14.810 -99.200 -91.000 TYR 114 0.840 107.738 30.719 19.071 -99.200 -91.000 TYR 118 0.840 106.377 29.910 23.977 -99.200 -91.000 TYR 130 0.840 94.760 40.490 24.322 -99.200 -91.000 HIS 139 0.900 99.006 41.324 19.197 -99.200 -91.000 HIS 140 0.900 96.396 36.848 15.434 -99.200 -91.000 PHE 145 1.000 88.195 46.449 14.315 -99.200 -91.000 PHE 156 1.000 86.120 48.802 7.577 -99.200 -91.000 PHE 164 1.000 84.621 51.489 13.208 -99.200 -91.000 HIS 183 0.900 86.546 22.486 14.472 -99.200 -91.000 PHE 190 1.000 76.824 25.759 10.459 -99.200 -91.000 PHE 197 1.000 71.465 28.761 8.341 -99.200 -91.000 TYR 199 0.840 70.385 30.848 4.087 -99.200 -91.000 HIS 204 0.900 69.345 29.453 12.892 -99.200 -91.000 TRP 231 1.040 99.810 26.731 1.847 -99.200 -91.000 TRP6 231 1.020 100.567 28.731 2.853 -99.200 -91.000 TYR 239 0.840 101.898 23.454 14.551 -99.200 -91.000 PHE 240 1.000 108.782 19.437 13.179 -99.200 -91.000 PHE 256 1.000 99.561 19.743 18.000 -99.200 -91.000 PHE 271 1.000 93.302 20.002 10.000 -99.200 -91.000 PHE 274 1.000 88.797 10.910 12.892 -99.200 -91.000 PHE 280 1.000 85.612 23.024 3.822 -99.200 -91.000 PHE 287 1.000 75.882 28.211 1.302 -99.200 -91.000 TRP 299 1.040 85.057 13.150 0.404 -99.200 -91.000 TRP6 299 1.020 83.232 13.306 -1.095 -99.200 -91.000 TYR 305 0.840 98.414 14.244 3.153 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3k3hB1 TYR 186 HA 0.04 -0.06 0.08 -0.75 4.56 3.87 3k3hB1 TYR 186 HB2 0.04 0.01 0.11 -0.04 3.06 3.19 3k3hB1 TYR 186 HB3 0.04 -0.03 -0.03 -0.04 2.98 2.92 3k3hB1 TYR 186 HD2 0.04 -0.00 -0.22 -0.04 7.15 6.92 3k3hB1 TYR 186 HE2 0.02 0.01 -0.05 -0.04 6.85 6.79 3k3hB1 LEU 187 H 0.03 0.26 -0.06 -0.55 8.37 8.05 3k3hB1 LEU 187 HA 0.12 0.16 0.83 -0.75 4.35 4.71 3k3hB1 LEU 187 HB2 0.03 -0.03 0.15 -0.04 1.64 1.74 3k3hB1 LEU 187 HB3 0.06 0.02 0.04 -0.04 1.64 1.73 3k3hB1 LEU 187 HG 0.19 -0.00 -0.20 -0.04 1.64 1.58 3k3hB1 LEU 187 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 3k3hB1 LEU 187 HD23 0.20 0.05 -0.06 -0.04 0.89 1.05 3k3hB1 LEU 188 H 0.03 0.19 -0.14 -0.55 8.37 7.90 3k3hB1 LEU 188 HA 0.04 -0.05 0.32 -0.75 4.35 3.91 3k3hB1 LEU 188 HB2 -0.12 0.02 -0.02 -0.04 1.64 1.48 3k3hB1 LEU 188 HB3 -0.10 -0.02 -0.06 -0.04 1.64 1.42 3k3hB1 LEU 188 HG -0.03 0.05 -0.08 -0.04 1.64 1.54 3k3hB1 LEU 188 HD13 -0.19 0.01 -0.14 -0.04 0.93 0.56 3k3hB1 LEU 188 HD23 -0.09 -0.01 -0.10 -0.04 0.89 0.65 3k3hB1 SER 189 H 0.08 0.03 0.22 -0.55 8.46 8.25 3k3hB1 SER 189 HA 0.03 0.23 0.58 -0.75 4.49 4.58 3k3hB1 SER 189 HB2 0.05 0.02 0.16 -0.04 3.95 4.13 3k3hB1 SER 189 HB3 0.06 0.13 0.17 -0.04 3.93 4.26 3k3hB1 PRO 190 HA -0.01 0.11 0.39 -0.51 4.44 4.41 3k3hB1 PRO 190 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 3k3hB1 PRO 190 HB3 0.00 0.08 0.11 -0.04 2.02 2.18 3k3hB1 PRO 190 HG2 0.02 -0.01 0.06 -0.04 2.03 2.06 3k3hB1 PRO 190 HG3 0.01 0.09 0.08 -0.04 2.03 2.17 3k3hB1 PRO 190 HD2 0.02 0.07 0.26 -0.04 3.68 3.99 3k3hB1 PRO 190 HD3 0.01 0.22 0.20 -0.04 3.65 4.04 3k3hB1 GLU 191 H 0.05 0.07 -0.40 -0.55 8.60 7.78 3k3hB1 GLU 191 HA 0.06 0.15 0.46 -0.75 4.29 4.21 3k3hB1 GLU 191 HB2 0.10 -0.05 0.04 -0.04 2.09 2.14 3k3hB1 GLU 191 HB3 0.09 0.05 -0.01 -0.04 1.99 2.08 3k3hB1 GLU 191 HG2 0.05 0.05 0.01 -0.04 2.34 2.41 3k3hB1 GLU 191 HG3 0.04 0.05 -0.00 -0.04 2.34 2.39 3k3hB1 THR 192 H 0.11 0.13 -0.12 -0.55 8.28 7.86 3k3hB1 THR 192 HA 0.28 0.06 0.41 -0.75 4.39 4.39 3k3hB1 THR 192 HB 0.06 0.11 0.10 -0.04 4.32 4.55 3k3hB1 THR 192 HG23 -0.11 0.01 -0.09 -0.04 1.22 0.99 3k3hB1 ILE 193 H -0.01 0.37 -0.29 -0.55 8.25 7.77 3k3hB1 ILE 193 HA -0.10 0.05 0.32 -0.75 4.18 3.70 3k3hB1 ILE 193 HB -0.04 0.08 0.01 -0.04 1.89 1.90 3k3hB1 ILE 193 HG12 -0.57 -0.02 -0.07 -0.04 1.49 0.79 3k3hB1 ILE 193 HG13 -0.15 0.03 -0.20 -0.04 1.21 0.85 3k3hB1 ILE 193 HG23 0.03 0.01 -0.12 -0.04 0.93 0.81 3k3hB1 ILE 193 HD13 -0.15 -0.00 -0.13 -0.04 0.88 0.56 3k3hB1 GLU 194 H 0.05 0.23 -0.57 -0.55 8.60 7.76 3k3hB1 GLU 194 HA 0.01 0.12 0.56 -0.75 4.29 4.23 3k3hB1 GLU 194 HB2 0.02 0.07 0.10 -0.04 2.09 2.24 3k3hB1 GLU 194 HB3 0.05 0.10 0.13 -0.04 1.99 2.24 3k3hB1 GLU 194 HG2 0.02 -0.02 -0.11 -0.04 2.34 2.19 3k3hB1 GLU 194 HG3 -0.02 0.00 0.06 -0.04 2.34 2.34 3k3hB1 ALA 195 H 0.13 0.33 -0.06 -0.55 8.40 8.26 3k3hB1 ALA 195 HA 0.15 0.09 0.55 -0.75 4.34 4.38 3k3hB1 ALA 195 HB3 0.34 -0.01 0.08 -0.04 1.41 1.78 3k3hB1 LEU 196 H 0.03 0.33 -0.36 -0.55 8.37 7.83 3k3hB1 LEU 196 HA -0.83 0.02 0.37 -0.75 4.35 3.16 3k3hB1 LEU 196 HB2 -0.24 0.17 0.10 -0.04 1.64 1.63 3k3hB1 LEU 196 HB3 0.09 0.12 -0.05 -0.04 1.64 1.76 3k3hB1 LEU 196 HG -0.22 0.03 0.02 -0.04 1.64 1.43 3k3hB1 LEU 196 HD13 -0.94 -0.02 -0.02 -0.04 0.93 -0.10 3k3hB1 LEU 196 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 3k3hB1 ARG 197 H 0.08 0.19 -0.72 -0.55 8.46 7.46 3k3hB1 ARG 197 HA 0.11 0.15 0.58 -0.75 4.34 4.43 3k3hB1 ARG 197 HB2 -0.02 0.11 0.01 -0.04 1.90 1.96 3k3hB1 ARG 197 HB3 0.05 -0.05 0.13 -0.04 1.80 1.88 3k3hB1 ARG 197 HG2 0.16 -0.02 -0.09 -0.04 1.67 1.68 3k3hB1 ARG 197 HG3 0.09 0.13 -0.02 -0.04 1.67 1.83 3k3hB1 ARG 197 HD2 -0.33 0.00 0.03 -0.04 3.22 2.88 3k3hB1 ARG 197 HD3 -1.14 -0.04 0.01 -0.04 3.22 2.02 3k3hB1 LYS 198 H 0.09 0.43 -0.28 -0.55 8.42 8.11 3k3hB1 LYS 198 HA 0.05 0.27 1.03 -0.75 4.32 4.91 3k3hB1 LYS 198 HB2 0.12 -0.01 0.10 -0.04 1.87 2.04 3k3hB1 LYS 198 HB3 0.07 -0.04 0.10 -0.04 1.79 1.87 3k3hB1 LYS 198 HG2 0.04 0.05 -0.06 -0.04 1.46 1.44 3k3hB1 LYS 198 HG3 0.05 -0.04 -0.33 -0.04 1.46 1.10 3k3hB1 LYS 198 HD2 0.08 -0.04 0.02 -0.04 1.69 1.71 3k3hB1 LYS 198 HD3 0.05 -0.03 -0.01 -0.04 1.68 1.65 3k3hB1 LYS 198 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 3k3hB1 LYS 198 HE3 0.01 0.14 -0.02 -0.04 2.99 3.08 3k3hB1 PRO 199 HA 0.05 0.11 0.39 -0.51 4.44 4.48 3k3hB1 PRO 199 HB2 -0.00 0.11 -0.00 -0.04 2.28 2.34 3k3hB1 PRO 199 HB3 -0.00 0.01 0.07 -0.04 2.02 2.05 3k3hB1 PRO 199 HG2 0.02 0.04 0.02 -0.04 2.03 2.07 3k3hB1 PRO 199 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 3k3hB1 PRO 199 HD2 0.03 0.07 0.25 -0.04 3.68 3.99 3k3hB1 PRO 199 HD3 0.02 0.17 0.16 -0.04 3.65 3.95 3k3hB1 THR 200 H 0.10 0.02 -0.55 -0.55 8.28 7.30 3k3hB1 THR 200 HA 0.09 0.13 0.59 -0.75 4.39 4.44 3k3hB1 THR 200 HB 0.08 -0.06 0.09 -0.04 4.32 4.39 3k3hB1 THR 200 HG23 0.05 0.01 0.02 -0.04 1.22 1.25 3k3hB1 PHE 201 H 0.28 0.44 -0.27 -0.55 8.34 8.23 3k3hB1 PHE 201 HA 0.16 -0.09 0.31 -0.75 4.62 4.24 3k3hB1 PHE 201 HB2 0.09 0.35 0.13 -0.04 3.15 3.68 3k3hB1 PHE 201 HB3 0.07 -0.02 -0.04 -0.04 3.06 3.03 3k3hB1 PHE 201 HD2 0.15 -0.01 -0.30 -0.04 7.28 7.07 3k3hB1 PHE 201 HE2 0.08 -0.05 -0.11 -0.04 7.38 7.26 3k3hB1 PHE 201 HZ -1.16 -0.07 -0.09 -0.04 7.32 5.96 3k3hB1 ASP 202 H -0.37 0.09 0.12 -0.55 8.40 7.69 3k3hB1 ASP 202 HA 0.09 0.17 0.78 -0.75 4.63 4.92 3k3hB1 ASP 202 HB2 0.00 0.10 0.12 -0.04 2.71 2.89 3k3hB1 ASP 202 HB3 -0.09 -0.04 0.23 -0.04 2.70 2.75 3k3hB1 VAL 203 H 0.11 0.35 0.12 -0.55 8.24 8.26 3k3hB1 VAL 203 HA 0.50 0.07 0.33 -0.75 4.13 4.28 3k3hB1 VAL 203 HB 0.21 -0.00 0.05 -0.04 2.12 2.34 3k3hB1 VAL 203 HG13 0.22 0.05 -0.06 -0.04 0.97 1.13 3k3hB1 VAL 203 HG23 -0.25 0.02 -0.03 -0.04 0.95 0.64 3k3hB1 TRP 204 H 0.16 0.04 -0.32 -0.55 7.97 7.30 3k3hB1 TRP 204 HA 0.01 0.20 0.60 -0.75 4.62 4.67 3k3hB1 TRP 204 HB2 -0.09 -0.03 -0.00 -0.04 3.23 3.07 3k3hB1 TRP 204 HB3 -0.12 0.04 0.04 -0.04 3.23 3.14 3k3hB1 TRP 204 HD1 -0.01 -0.07 0.05 -0.04 7.22 7.15 3k3hB1 TRP 204 HE1 -0.13 0.58 0.18 -0.04 10.20 10.79 3k3hB1 TRP 204 HE3 -0.21 0.02 0.03 -0.04 7.59 7.39 3k3hB1 TRP 204 HZ2 -1.98 -0.05 -0.12 -0.04 7.44 5.25 3k3hB1 TRP 204 HZ3 -0.46 0.00 -0.01 -0.04 7.13 6.63 3k3hB1 TRP 204 HH2 -1.42 0.03 -0.06 -0.04 7.19 5.70 3k3hB1 LEU 205 H -0.10 0.20 -0.20 -0.55 8.37 7.72 3k3hB1 LEU 205 HA -0.26 0.09 0.40 -0.75 4.35 3.83 3k3hB1 LEU 205 HB2 -1.75 0.03 0.00 -0.04 1.64 -0.12 3k3hB1 LEU 205 HB3 -0.78 -0.03 0.08 -0.04 1.64 0.87 3k3hB1 LEU 205 HG -0.22 0.01 0.07 -0.04 1.64 1.46 3k3hB1 LEU 205 HD13 -0.32 -0.01 0.04 -0.04 0.93 0.60 3k3hB1 LEU 205 HD23 -0.15 -0.00 -0.03 -0.04 0.89 0.66 3k3hB1 TRP 206 H -0.02 0.15 -0.39 -0.55 7.97 7.16 3k3hB1 TRP 206 HA -0.01 0.19 0.83 -0.75 4.62 4.87 3k3hB1 TRP 206 HB2 -0.14 0.04 -0.12 -0.04 3.23 2.97 3k3hB1 TRP 206 HB3 -0.05 -0.12 0.03 -0.04 3.23 3.05 3k3hB1 TRP 206 HD1 0.00 0.11 -0.08 -0.04 7.22 7.22 3k3hB1 TRP 206 HE1 -0.63 0.30 0.02 -0.04 10.20 9.85 3k3hB1 TRP 206 HE3 0.02 -0.02 -0.07 -0.04 7.59 7.48 3k3hB1 TRP 206 HZ2 -0.14 -0.01 -0.02 -0.04 7.44 7.22 3k3hB1 TRP 206 HZ3 0.05 -0.03 -0.04 -0.04 7.13 7.08 3k3hB1 TRP 206 HH2 0.10 -0.06 -0.02 -0.04 7.19 7.16 3k3hB1 GLU 207 H 0.20 0.06 0.19 -0.55 8.60 8.50 3k3hB1 GLU 207 HA 0.08 0.32 0.86 -0.75 4.29 4.79 3k3hB1 GLU 207 HB2 0.06 -0.13 0.09 -0.04 2.09 2.07 3k3hB1 GLU 207 HB3 0.04 0.04 0.12 -0.04 1.99 2.15 3k3hB1 GLU 207 HG2 0.03 0.12 -0.07 -0.04 2.34 2.39 3k3hB1 GLU 207 HG3 0.03 -0.00 -0.13 -0.04 2.34 2.20 3k3hB1 PRO 208 HA 0.09 0.08 0.34 -0.51 4.44 4.44 3k3hB1 PRO 208 HB2 -0.37 0.08 0.02 -0.04 2.28 1.98 3k3hB1 PRO 208 HB3 0.01 0.09 0.11 -0.04 2.02 2.19 3k3hB1 PRO 208 HG2 -0.02 -0.07 0.09 -0.04 2.03 1.99 3k3hB1 PRO 208 HG3 0.04 0.13 0.09 -0.04 2.03 2.25 3k3hB1 PRO 208 HD2 0.05 0.12 0.25 -0.04 3.68 4.06 3k3hB1 PRO 208 HD3 0.09 0.20 0.20 -0.04 3.65 4.10 3k3hB1 ASN 209 H -0.05 0.13 -0.17 -0.55 8.53 7.89 3k3hB1 ASN 209 HA -0.12 0.09 0.37 -0.75 4.76 4.34 3k3hB1 ASN 209 HB2 0.08 -0.02 0.04 -0.04 2.88 2.94 3k3hB1 ASN 209 HB3 0.13 0.07 0.04 -0.04 2.79 2.99 3k3hB1 ASN 209 HD21 0.02 0.06 0.02 -0.04 7.03 7.09 3k3hB1 ASN 209 HD22 0.03 -0.05 0.01 -0.04 7.74 7.69 3k3hB1 GLU 210 H 0.06 0.18 -0.14 -0.55 8.60 8.16 3k3hB1 GLU 210 HA 0.08 0.07 0.43 -0.75 4.29 4.12 3k3hB1 GLU 210 HB2 0.26 0.00 0.15 -0.04 2.09 2.46 3k3hB1 GLU 210 HB3 0.32 0.00 0.03 -0.04 1.99 2.30 3k3hB1 GLU 210 HG2 0.16 0.09 0.04 -0.04 2.34 2.59 3k3hB1 GLU 210 HG3 0.14 -0.06 0.12 -0.04 2.34 2.50 3k3hB1 MET 211 H -0.08 0.49 -0.14 -0.55 8.47 8.19 3k3hB1 MET 211 HA -0.62 0.01 0.39 -0.75 4.52 3.54 3k3hB1 MET 211 HB2 -0.11 0.10 -0.01 -0.04 2.15 2.09 3k3hB1 MET 211 HB3 -1.10 0.00 -0.02 -0.04 2.03 0.87 3k3hB1 MET 211 HG2 -0.95 -0.02 -0.09 -0.04 2.63 1.53 3k3hB1 MET 211 HG3 -0.16 -0.01 -0.29 -0.04 2.56 2.07 3k3hB1 MET 211 HE3 0.15 -0.05 -0.30 -0.04 2.10 1.86 3k3hB1 LEU 212 H -0.11 0.67 -0.18 -0.55 8.37 8.20 3k3hB1 LEU 212 HA -0.05 0.03 0.40 -0.75 4.35 3.97 3k3hB1 LEU 212 HB2 -0.27 0.15 0.16 -0.04 1.64 1.64 3k3hB1 LEU 212 HB3 -0.39 -0.04 -0.02 -0.04 1.64 1.16 3k3hB1 LEU 212 HG -0.35 0.03 -0.01 -0.04 1.64 1.26 3k3hB1 LEU 212 HD13 -1.25 -0.04 -0.16 -0.04 0.93 -0.56 3k3hB1 LEU 212 HD23 -0.49 0.00 -0.09 -0.04 0.89 0.27 3k3hB1 SER 213 H -0.04 0.38 -0.31 -0.55 8.46 7.94 3k3hB1 SER 213 HA 0.04 0.04 0.50 -0.75 4.49 4.32 3k3hB1 SER 213 HB2 0.03 0.13 0.19 -0.04 3.95 4.26 3k3hB1 SER 213 HB3 0.04 -0.10 -0.04 -0.04 3.93 3.80 3k3hB1 CYS 214 H -0.09 0.44 -0.07 -0.55 8.50 8.23 3k3hB1 CYS 214 HA -0.04 -0.01 0.41 -0.75 4.58 4.19 3k3hB1 CYS 214 HB2 -0.03 0.15 0.17 -0.04 2.97 3.21 3k3hB1 CYS 214 HB3 -0.03 0.01 -0.02 -0.04 2.97 2.90 3k3hB1 LEU 215 H 0.03 0.60 -0.20 -0.55 8.37 8.26 3k3hB1 LEU 215 HA 0.02 0.03 0.38 -0.75 4.35 4.02 3k3hB1 LEU 215 HB2 0.03 0.15 0.13 -0.04 1.64 1.91 3k3hB1 LEU 215 HB3 0.06 -0.04 -0.04 -0.04 1.64 1.58 3k3hB1 LEU 215 HG 0.22 0.07 0.02 -0.04 1.64 1.91 3k3hB1 LEU 215 HD13 0.04 -0.01 -0.07 -0.04 0.93 0.85 3k3hB1 LEU 215 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.82 3k3hB1 GLU 216 H 0.04 0.44 -0.23 -0.55 8.60 8.31 3k3hB1 GLU 216 HA 0.05 -0.01 0.36 -0.75 4.29 3.93 3k3hB1 GLU 216 HB2 0.06 0.08 0.12 -0.04 2.09 2.30 3k3hB1 GLU 216 HB3 0.11 0.13 0.19 -0.04 1.99 2.37 3k3hB1 GLU 216 HG2 0.27 -0.04 -0.21 -0.04 2.34 2.32 3k3hB1 GLU 216 HG3 0.09 -0.06 -0.01 -0.04 2.34 2.33 3k3hB1 HIS 217 H 0.16 0.66 -0.19 -0.55 8.41 8.49 3k3hB1 HIS 217 HA 0.15 -0.04 0.40 -0.75 4.63 4.39 3k3hB1 HIS 217 HB2 0.02 -0.01 0.11 -0.04 3.26 3.34 3k3hB1 HIS 217 HB3 -0.06 0.23 0.22 -0.04 3.20 3.56 3k3hB1 HIS 217 HD2 -0.06 0.06 -0.06 -0.04 6.97 6.86 3k3hB1 HIS 217 HE1 0.08 -0.00 -0.03 -0.04 7.75 7.75 3k3hB1 MET 218 H -0.10 0.61 -0.14 -0.55 8.47 8.29 3k3hB1 MET 218 HA -0.48 -0.01 0.32 -0.75 4.52 3.59 3k3hB1 MET 218 HB2 -0.13 0.20 0.14 -0.04 2.15 2.33 3k3hB1 MET 218 HB3 -0.40 -0.06 -0.02 -0.04 2.03 1.51 3k3hB1 MET 218 HG2 -2.20 -0.03 0.00 -0.04 2.63 0.36 3k3hB1 MET 218 HG3 -0.54 0.18 0.07 -0.04 2.56 2.23 3k3hB1 MET 218 HE3 -0.28 0.01 -0.16 -0.04 2.10 1.62 3k3hB1 TYR 219 H 0.22 0.49 -0.25 -0.55 8.29 8.20 3k3hB1 TYR 219 HA -0.04 0.01 0.38 -0.75 4.56 4.15 3k3hB1 TYR 219 HB2 -0.10 0.19 0.11 -0.04 3.06 3.22 3k3hB1 TYR 219 HB3 -0.13 -0.13 -0.05 -0.04 2.98 2.63 3k3hB1 TYR 219 HD2 -0.02 0.09 -0.04 -0.04 7.15 7.13 3k3hB1 TYR 219 HE2 0.01 0.02 -0.10 -0.04 6.85 6.74 3k3hB1 HIS 220 H 0.07 0.53 -0.15 -0.55 8.41 8.31 3k3hB1 HIS 220 HA 0.08 -0.10 0.59 -0.75 4.63 4.45 3k3hB1 HIS 220 HB2 0.06 0.16 0.22 -0.04 3.26 3.67 3k3hB1 HIS 220 HB3 0.07 -0.03 0.00 -0.04 3.20 3.21 3k3hB1 HIS 220 HD2 0.10 0.06 -0.09 -0.04 6.97 7.00 3k3hB1 HIS 220 HE1 0.06 -0.01 0.00 -0.04 7.75 7.76 3k3hB1 ASP 221 H -0.03 0.82 0.12 -0.55 8.40 8.75 3k3hB1 ASP 221 HA 0.11 0.01 0.38 -0.75 4.63 4.37 3k3hB1 ASP 221 HB2 -0.53 -0.01 0.04 -0.04 2.71 2.17 3k3hB1 ASP 221 HB3 -0.02 0.07 0.05 -0.04 2.70 2.76 3k3hB1 LEU 222 H 0.04 0.58 -0.22 -0.55 8.37 8.22 3k3hB1 LEU 222 HA 0.09 0.11 0.52 -0.75 4.35 4.32 3k3hB1 LEU 222 HB2 -0.11 -0.01 0.03 -0.04 1.64 1.51 3k3hB1 LEU 222 HB3 -0.12 -0.07 0.06 -0.04 1.64 1.47 3k3hB1 LEU 222 HG 0.13 0.10 0.03 -0.04 1.64 1.85 3k3hB1 LEU 222 HD13 -0.15 -0.02 -0.09 -0.04 0.93 0.63 3k3hB1 LEU 222 HD23 -0.53 0.00 -0.05 -0.04 0.89 0.27 3k3hB1 GLY 223 H 0.09 0.43 -0.67 -0.55 8.43 7.73 3k3hB1 GLY 223 HA2 0.08 0.04 0.36 -0.51 4.01 3.98 3k3hB1 GLY 223 HA3 0.05 0.08 0.42 -0.51 4.01 4.06 3k3hB1 LEU 224 H 0.03 0.42 -0.11 -0.55 8.37 8.16 3k3hB1 LEU 224 HA 0.22 0.08 0.47 -0.75 4.35 4.37 3k3hB1 LEU 224 HB2 0.02 0.07 0.11 -0.04 1.64 1.80 3k3hB1 LEU 224 HB3 0.16 -0.02 -0.03 -0.04 1.64 1.70 3k3hB1 LEU 224 HG -0.09 0.02 -0.17 -0.04 1.64 1.36 3k3hB1 LEU 224 HD13 -0.55 -0.00 -0.11 -0.04 0.93 0.24 3k3hB1 LEU 224 HD23 0.09 -0.02 -0.10 -0.04 0.89 0.82 3k3hB1 VAL 225 H 0.09 0.44 0.01 -0.55 8.24 8.23 3k3hB1 VAL 225 HA 0.11 0.01 0.31 -0.75 4.13 3.81 3k3hB1 VAL 225 HB 0.15 -0.02 0.05 -0.04 2.12 2.26 3k3hB1 VAL 225 HG13 0.17 0.04 -0.10 -0.04 0.97 1.04 3k3hB1 VAL 225 HG23 -0.43 0.01 -0.19 -0.04 0.95 0.30 3k3hB1 ARG 226 H 0.09 0.05 -0.45 -0.55 8.46 7.59 3k3hB1 ARG 226 HA 0.05 0.07 0.41 -0.75 4.34 4.12 3k3hB1 ARG 226 HB2 0.06 -0.02 0.08 -0.04 1.90 1.98 3k3hB1 ARG 226 HB3 0.03 0.12 0.14 -0.04 1.80 2.05 3k3hB1 ARG 226 HG2 -0.02 0.03 -0.31 -0.04 1.67 1.33 3k3hB1 ARG 226 HG3 0.02 -0.03 0.00 -0.04 1.67 1.61 3k3hB1 ARG 226 HD2 -0.00 -0.02 -0.02 -0.04 3.22 3.14 3k3hB1 ARG 226 HD3 0.02 -0.01 0.02 -0.04 3.22 3.21 3k3hB1 ASP 227 H -0.06 0.60 0.03 -0.55 8.40 8.42 3k3hB1 ASP 227 HA -0.19 0.08 0.48 -0.75 4.63 4.24 3k3hB1 ASP 227 HB2 -0.47 0.05 0.12 -0.04 2.71 2.37 3k3hB1 ASP 227 HB3 -0.52 -0.09 0.15 -0.04 2.70 2.20 3k3hB1 PHE 228 H 0.03 0.38 -0.42 -0.55 8.34 7.77 3k3hB1 PHE 228 HA 0.00 0.19 0.92 -0.75 4.62 4.98 3k3hB1 PHE 228 HB2 0.03 0.10 -0.03 -0.04 3.15 3.21 3k3hB1 PHE 228 HB3 0.02 -0.03 0.05 -0.04 3.06 3.06 3k3hB1 PHE 228 HD2 -0.02 0.04 -0.01 -0.04 7.28 7.24 3k3hB1 PHE 228 HE2 -0.05 0.00 -0.11 -0.04 7.38 7.18 3k3hB1 PHE 228 HZ -0.05 -0.23 -0.50 -0.04 7.32 6.50 3k3hB1 SER 229 H 0.04 0.30 -0.18 -0.55 8.46 8.08 3k3hB1 SER 229 HA 0.05 0.08 0.34 -0.75 4.49 4.21 3k3hB1 SER 229 HB2 0.06 0.20 0.05 -0.04 3.95 4.22 3k3hB1 SER 229 HB3 0.04 -0.10 0.16 -0.04 3.93 3.99 3k3hB1 ILE 230 H 0.12 0.21 -0.12 -0.55 8.25 7.91 3k3hB1 ILE 230 HA 0.07 0.13 0.40 -0.75 4.18 4.02 3k3hB1 ILE 230 HB 0.07 -0.13 0.02 -0.04 1.89 1.81 3k3hB1 ILE 230 HG12 0.15 0.23 -0.07 -0.04 1.49 1.76 3k3hB1 ILE 230 HG13 0.21 0.02 -0.15 -0.04 1.21 1.24 3k3hB1 ILE 230 HG23 -0.04 0.01 -0.19 -0.04 0.93 0.66 3k3hB1 ILE 230 HD13 0.19 -0.05 -0.24 -0.04 0.88 0.74 3k3hB1 ASN 231 H 0.03 0.16 0.16 -0.55 8.53 8.33 3k3hB1 ASN 231 HA 0.04 0.19 0.51 -0.75 4.76 4.75 3k3hB1 ASN 231 HB2 0.02 0.15 0.16 -0.04 2.88 3.17 3k3hB1 ASN 231 HB3 0.02 -0.11 0.23 -0.04 2.79 2.88 3k3hB1 ASN 231 HD21 0.02 0.01 0.02 -0.04 7.03 7.03 3k3hB1 ASN 231 HD22 0.02 0.09 0.04 -0.04 7.74 7.84 3k3hB1 PRO 232 HA 0.09 0.06 0.30 -0.51 4.44 4.37 3k3hB1 PRO 232 HB2 0.14 0.03 -0.01 -0.04 2.28 2.39 3k3hB1 PRO 232 HB3 0.26 0.06 0.10 -0.04 2.02 2.40 3k3hB1 PRO 232 HG2 0.06 -0.04 0.04 -0.04 2.03 2.05 3k3hB1 PRO 232 HG3 0.08 0.08 0.06 -0.04 2.03 2.21 3k3hB1 PRO 232 HD2 0.06 0.05 0.27 -0.04 3.68 4.01 3k3hB1 PRO 232 HD3 0.10 0.32 0.26 -0.04 3.65 4.28 3k3hB1 VAL 233 H 0.04 0.06 -0.50 -0.55 8.24 7.29 3k3hB1 VAL 233 HA 0.04 0.15 0.61 -0.75 4.13 4.17 3k3hB1 VAL 233 HB 0.02 0.02 0.01 -0.04 2.12 2.12 3k3hB1 VAL 233 HG13 0.00 0.01 -0.03 -0.04 0.97 0.91 3k3hB1 VAL 233 HG23 0.02 0.01 -0.03 -0.04 0.95 0.91 3k3hB1 THR 234 H 0.03 0.13 -0.03 -0.55 8.28 7.86 3k3hB1 THR 234 HA 0.04 0.15 0.43 -0.75 4.39 4.25 3k3hB1 THR 234 HB -0.01 0.06 0.08 -0.04 4.32 4.41 3k3hB1 THR 234 HG23 -0.02 0.09 -0.44 -0.04 1.22 0.81 3k3hB1 LEU 235 H 0.02 0.48 -0.27 -0.55 8.37 8.05 3k3hB1 LEU 235 HA 0.05 0.01 0.26 -0.75 4.35 3.91 3k3hB1 LEU 235 HB2 -0.06 -0.01 -0.09 -0.04 1.64 1.44 3k3hB1 LEU 235 HB3 0.01 0.15 -0.05 -0.04 1.64 1.71 3k3hB1 LEU 235 HG -0.02 0.01 -0.21 -0.04 1.64 1.37 3k3hB1 LEU 235 HD13 -0.34 -0.01 -0.04 -0.04 0.93 0.50 3k3hB1 LEU 235 HD23 -0.16 0.01 -0.05 -0.04 0.89 0.65 3k3hB1 ARG 236 H 0.08 0.25 -0.46 -0.55 8.46 7.79 3k3hB1 ARG 236 HA 0.15 0.04 0.46 -0.75 4.34 4.24 3k3hB1 ARG 236 HB2 0.07 0.17 0.21 -0.04 1.90 2.31 3k3hB1 ARG 236 HB3 0.12 -0.05 -0.03 -0.04 1.80 1.80 3k3hB1 ARG 236 HG2 0.11 -0.03 0.03 -0.04 1.67 1.74 3k3hB1 ARG 236 HG3 0.07 0.07 0.09 -0.04 1.67 1.86 3k3hB1 ARG 236 HD2 0.02 -0.02 0.00 -0.04 3.22 3.19 3k3hB1 ARG 236 HD3 0.18 -0.02 -0.00 -0.04 3.22 3.33 3k3hB1 ARG 237 H 0.09 0.51 0.02 -0.55 8.46 8.53 3k3hB1 ARG 237 HA 0.08 -0.02 0.42 -0.75 4.34 4.06 3k3hB1 ARG 237 HB2 0.07 0.17 0.25 -0.04 1.90 2.35 3k3hB1 ARG 237 HB3 0.06 -0.04 -0.05 -0.04 1.80 1.73 3k3hB1 ARG 237 HG2 -0.05 -0.06 0.04 -0.04 1.67 1.56 3k3hB1 ARG 237 HG3 -0.01 0.02 0.05 -0.04 1.67 1.70 3k3hB1 ARG 237 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.10 3k3hB1 ARG 237 HD3 -0.02 -0.05 -0.01 -0.04 3.22 3.09 3k3hB1 TRP 238 H 0.25 0.82 -0.02 -0.55 7.97 8.47 3k3hB1 TRP 238 HA -0.04 -0.01 0.41 -0.75 4.62 4.22 3k3hB1 TRP 238 HB2 -0.12 0.09 0.09 -0.04 3.23 3.25 3k3hB1 TRP 238 HB3 -0.13 0.06 0.07 -0.04 3.23 3.19 3k3hB1 TRP 238 HD1 -0.14 0.07 0.03 -0.04 7.22 7.15 3k3hB1 TRP 238 HE1 -0.22 0.03 -0.04 -0.04 10.20 9.93 3k3hB1 TRP 238 HE3 -0.30 0.10 -0.06 -0.04 7.59 7.28 3k3hB1 TRP 238 HZ2 -0.16 0.03 -0.05 -0.04 7.44 7.22 3k3hB1 TRP 238 HZ3 -0.59 -0.01 -0.09 -0.04 7.13 6.41 3k3hB1 TRP 238 HH2 -0.05 0.01 -0.05 -0.04 7.19 7.06 3k3hB1 LEU 239 H 0.10 0.50 -0.30 -0.55 8.37 8.13 3k3hB1 LEU 239 HA -0.65 0.03 0.48 -0.75 4.35 3.46 3k3hB1 LEU 239 HB2 -0.08 0.15 0.18 -0.04 1.64 1.85 3k3hB1 LEU 239 HB3 -0.24 -0.09 0.06 -0.04 1.64 1.33 3k3hB1 LEU 239 HG 0.11 0.15 0.07 -0.04 1.64 1.93 3k3hB1 LEU 239 HD13 -0.02 0.00 -0.05 -0.04 0.93 0.82 3k3hB1 LEU 239 HD23 -0.29 -0.02 -0.04 -0.04 0.89 0.49 3k3hB1 PHE 240 H 0.19 0.51 -0.15 -0.55 8.34 8.33 3k3hB1 PHE 240 HA -0.17 0.01 0.57 -0.75 4.62 4.27 3k3hB1 PHE 240 HB2 -0.08 0.14 0.18 -0.04 3.15 3.36 3k3hB1 PHE 240 HB3 -0.09 -0.06 0.03 -0.04 3.06 2.90 3k3hB1 PHE 240 HD2 -0.13 0.28 0.04 -0.04 7.28 7.43 3k3hB1 PHE 240 HE2 -0.12 -0.03 -0.03 -0.04 7.38 7.16 3k3hB1 PHE 240 HZ -0.11 -0.02 -0.02 -0.04 7.32 7.13 3k3hB1 CYS 241 H 0.01 0.67 -0.05 -0.55 8.50 8.58 3k3hB1 CYS 241 HA 0.01 -0.02 0.38 -0.75 4.58 4.20 3k3hB1 CYS 241 HB2 0.01 0.09 0.17 -0.04 2.97 3.20 3k3hB1 CYS 241 HB3 -0.11 0.08 0.04 -0.04 2.97 2.94 3k3hB1 VAL 242 H -0.39 0.61 -0.14 -0.55 8.24 7.76 3k3hB1 VAL 242 HA -0.17 0.04 0.41 -0.75 4.13 3.65 3k3hB1 VAL 242 HB -0.56 0.06 0.13 -0.04 2.12 1.71 3k3hB1 VAL 242 HG13 -0.02 -0.02 -0.21 -0.04 0.97 0.67 3k3hB1 VAL 242 HG23 -1.15 0.03 -0.02 -0.04 0.95 -0.23 3k3hB1 HIS 243 H -0.15 0.37 -0.31 -0.55 8.41 7.78 3k3hB1 HIS 243 HA -0.26 -0.00 0.45 -0.75 4.63 4.07 3k3hB1 HIS 243 HB2 -1.06 0.01 0.13 -0.04 3.26 2.31 3k3hB1 HIS 243 HB3 -0.46 0.06 0.24 -0.04 3.20 2.99 3k3hB1 HIS 243 HD2 -2.11 -0.04 0.02 -0.04 6.97 4.79 3k3hB1 HIS 243 HE1 -0.12 -0.01 -0.04 -0.04 7.75 7.54 3k3hB1 ASP 244 H 0.01 0.62 -0.14 -0.55 8.40 8.35 3k3hB1 ASP 244 HA -0.03 -0.00 0.45 -0.75 4.63 4.29 3k3hB1 ASP 244 HB2 0.08 -0.03 0.12 -0.04 2.71 2.85 3k3hB1 ASP 244 HB3 0.02 0.13 0.11 -0.04 2.70 2.92 3k3hB1 ASN 245 H -0.02 0.28 -0.49 -0.55 8.53 7.75 3k3hB1 ASN 245 HA -0.02 0.11 0.62 -0.75 4.76 4.72 3k3hB1 ASN 245 HB2 -0.06 0.14 0.10 -0.04 2.88 3.02 3k3hB1 ASN 245 HB3 -0.09 -0.12 0.15 -0.04 2.79 2.70 3k3hB1 ASN 245 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.91 3k3hB1 ASN 245 HD22 -0.00 -0.01 0.01 -0.04 7.74 7.69 3k3hB1 TYR 246 H 0.04 0.45 -0.44 -0.55 8.29 7.79 3k3hB1 TYR 246 HA 0.02 -0.06 0.93 -0.75 4.56 4.70 3k3hB1 TYR 246 HB2 -0.07 0.17 0.16 -0.04 3.06 3.28 3k3hB1 TYR 246 HB3 0.03 -0.11 0.00 -0.04 2.98 2.86 3k3hB1 TYR 246 HD2 0.03 0.19 -0.14 -0.04 7.15 7.18 3k3hB1 TYR 246 HE2 -0.10 0.02 -0.14 -0.04 6.85 6.59 3k3hB1 ARG 247 H 0.13 0.14 0.20 -0.55 8.46 8.38 3k3hB1 ARG 247 HA 0.07 0.20 0.76 -0.75 4.34 4.61 3k3hB1 ARG 247 HB2 0.14 0.11 0.04 -0.04 1.90 2.15 3k3hB1 ARG 247 HB3 0.10 -0.07 0.05 -0.04 1.80 1.83 3k3hB1 ARG 247 HG2 0.07 0.03 -0.14 -0.04 1.67 1.58 3k3hB1 ARG 247 HG3 0.09 -0.04 -0.09 -0.04 1.67 1.59 3k3hB1 ARG 247 HD2 0.12 0.05 -0.04 -0.04 3.22 3.31 3k3hB1 ARG 247 HD3 0.09 -0.05 -0.04 -0.04 3.22 3.17 3k3hB1 ASN 248 H 0.07 0.16 0.09 -0.55 8.53 8.31 3k3hB1 ASN 248 HA 0.09 0.11 0.64 -0.75 4.76 4.84 3k3hB1 ASN 248 HB2 0.06 -0.00 0.20 -0.04 2.88 3.10 3k3hB1 ASN 248 HB3 0.06 0.01 0.15 -0.04 2.79 2.96 3k3hB1 ASN 248 HD21 0.03 0.02 0.03 -0.04 7.03 7.08 3k3hB1 ASN 248 HD22 0.04 -0.01 0.07 -0.04 7.74 7.81 3k3hB1 ASN 249 H 0.12 0.43 -0.23 -0.55 8.53 8.30 3k3hB1 ASN 249 HA 0.08 0.18 0.58 -0.75 4.76 4.85 3k3hB1 ASN 249 HB2 0.14 -0.04 -0.29 -0.04 2.88 2.66 3k3hB1 ASN 249 HB3 0.11 -0.11 0.01 -0.04 2.79 2.77 3k3hB1 ASN 249 HD21 0.22 0.45 -0.03 -0.04 7.03 7.63 3k3hB1 ASN 249 HD22 0.20 0.63 0.10 -0.04 7.74 8.63 3k3hB1 PRO 250 HA 0.07 0.11 0.41 -0.51 4.44 4.52 3k3hB1 PRO 250 HB2 0.06 0.17 0.13 -0.04 2.28 2.60 3k3hB1 PRO 250 HB3 0.04 0.03 0.12 -0.04 2.02 2.17 3k3hB1 PRO 250 HG2 0.04 -0.07 0.15 -0.04 2.03 2.11 3k3hB1 PRO 250 HG3 0.03 0.08 -0.05 -0.04 2.03 2.04 3k3hB1 PRO 250 HD2 0.05 0.08 0.24 -0.04 3.68 4.00 3k3hB1 PRO 250 HD3 0.05 0.20 0.14 -0.04 3.65 4.00 3k3hB1 PHE 251 H 0.16 -0.03 -0.26 -0.55 8.34 7.66 3k3hB1 PHE 251 HA 0.20 0.27 1.00 -0.75 4.62 5.33 3k3hB1 PHE 251 HB2 -0.11 0.01 -0.49 -0.04 3.15 2.52 3k3hB1 PHE 251 HB3 -0.29 -0.08 0.05 -0.04 3.06 2.69 3k3hB1 PHE 251 HD2 -0.78 0.01 -0.13 -0.04 7.28 6.34 3k3hB1 PHE 251 HE2 -0.65 0.02 -0.03 -0.04 7.38 6.67 3k3hB1 PHE 251 HZ -0.50 0.08 0.02 -0.04 7.32 6.88 3k3hB1 HIS 252 H 0.14 0.04 -0.00 -0.55 8.41 8.04 3k3hB1 HIS 252 HA -0.01 0.14 0.57 -0.75 4.63 4.57 3k3hB1 HIS 252 HB2 -0.31 -0.06 0.17 -0.04 3.26 3.02 3k3hB1 HIS 252 HB3 -0.24 0.10 0.16 -0.04 3.20 3.17 3k3hB1 HIS 252 HD2 0.02 0.10 -0.02 -0.04 6.97 7.02 3k3hB1 HIS 252 HE1 -0.16 -0.02 -0.03 -0.04 7.75 7.50 3k3hB1 ASN 253 H 0.06 0.45 0.19 -0.55 8.53 8.68 3k3hB1 ASN 253 HA 0.25 0.35 0.90 -0.75 4.76 5.51 3k3hB1 ASN 253 HB2 0.12 -0.16 0.17 -0.04 2.88 2.97 3k3hB1 ASN 253 HB3 0.12 0.16 -0.02 -0.04 2.79 3.01 3k3hB1 ASN 253 HD21 0.13 0.09 -0.12 -0.04 7.03 7.08 3k3hB1 ASN 253 HD22 0.11 0.63 -0.21 -0.04 7.74 8.22 3k3hB1 PHE 254 H 0.13 0.27 0.13 -0.55 8.34 8.32 3k3hB1 PHE 254 HA -0.85 0.14 0.37 -0.75 4.62 3.53 3k3hB1 PHE 254 HB2 -0.29 0.16 0.16 -0.04 3.15 3.14 3k3hB1 PHE 254 HB3 -0.11 -0.03 0.10 -0.04 3.06 2.98 3k3hB1 PHE 254 HD2 -0.26 0.03 -0.06 -0.04 7.28 6.95 3k3hB1 PHE 254 HE2 -0.19 0.01 -0.07 -0.04 7.38 7.09 3k3hB1 PHE 254 HZ -0.18 0.01 -0.09 -0.04 7.32 7.02 3k3hB1 ARG 255 H 0.05 0.12 -0.20 -0.55 8.46 7.88 3k3hB1 ARG 255 HA -0.10 0.09 0.46 -0.75 4.34 4.04 3k3hB1 ARG 255 HB2 0.06 0.01 0.08 -0.04 1.90 2.01 3k3hB1 ARG 255 HB3 0.17 0.05 0.02 -0.04 1.80 2.00 3k3hB1 ARG 255 HG2 0.09 -0.05 -0.06 -0.04 1.67 1.61 3k3hB1 ARG 255 HG3 0.02 0.04 0.03 -0.04 1.67 1.72 3k3hB1 ARG 255 HD2 -0.94 -0.01 -0.06 -0.04 3.22 2.17 3k3hB1 ARG 255 HD3 -0.72 0.03 -0.14 -0.04 3.22 2.35 3k3hB1 HIS 256 H 0.02 0.17 -0.18 -0.55 8.41 7.87 3k3hB1 HIS 256 HA -0.76 0.04 0.45 -0.75 4.63 3.61 3k3hB1 HIS 256 HB2 -0.77 0.14 0.21 -0.04 3.26 2.80 3k3hB1 HIS 256 HB3 -0.28 0.08 0.28 -0.04 3.20 3.23 3k3hB1 HIS 256 HD2 -0.00 -0.03 -0.06 -0.04 6.97 6.83 3k3hB1 HIS 256 HE1 -0.02 0.33 0.12 -0.04 7.75 8.13 3k3hB1 CYS 257 H -0.42 0.36 -0.19 -0.55 8.50 7.71 3k3hB1 CYS 257 HA -0.40 0.08 0.39 -0.75 4.58 3.90 3k3hB1 CYS 257 HB2 -0.56 -0.01 0.06 -0.04 2.97 2.42 3k3hB1 CYS 257 HB3 -0.97 -0.01 0.16 -0.04 2.97 2.11 3k3hB1 PHE 258 H -0.46 0.41 -0.23 -0.55 8.34 7.51 3k3hB1 PHE 258 HA -0.40 0.01 0.39 -0.75 4.62 3.87 3k3hB1 PHE 258 HB2 -0.67 -0.01 0.07 -0.04 3.15 2.50 3k3hB1 PHE 258 HB3 -0.35 0.12 0.19 -0.04 3.06 2.97 3k3hB1 PHE 258 HD2 -0.15 0.05 -0.03 -0.04 7.28 7.11 3k3hB1 PHE 258 HE2 0.01 -0.03 -0.07 -0.04 7.38 7.25 3k3hB1 PHE 258 HZ -0.19 -0.01 -0.07 -0.04 7.32 7.00 3k3hB1 CYS 259 H -0.29 0.55 -0.16 -0.55 8.50 8.05 3k3hB1 CYS 259 HA -0.39 -0.03 0.36 -0.75 4.58 3.77 3k3hB1 CYS 259 HB2 -0.47 0.22 0.22 -0.04 2.97 2.90 3k3hB1 CYS 259 HB3 -0.36 -0.01 -0.07 -0.04 2.97 2.49 3k3hB1 VAL 260 H -0.41 0.56 -0.13 -0.55 8.24 7.71 3k3hB1 VAL 260 HA -0.24 0.09 0.33 -0.75 4.13 3.56 3k3hB1 VAL 260 HB -0.22 0.17 0.06 -0.04 2.12 2.08 3k3hB1 VAL 260 HG13 -0.34 -0.05 -0.21 -0.04 0.97 0.34 3k3hB1 VAL 260 HG23 -0.42 0.13 0.03 -0.04 0.95 0.66 3k3hB1 ALA 261 H -0.29 0.56 -0.22 -0.55 8.40 7.91 3k3hB1 ALA 261 HA -0.14 0.01 0.39 -0.75 4.34 3.85 3k3hB1 ALA 261 HB3 -0.16 0.02 0.03 -0.04 1.41 1.26 3k3hB1 GLN 262 H -0.49 0.66 -0.18 -0.55 8.47 7.91 3k3hB1 GLN 262 HA -0.24 0.01 0.44 -0.75 4.36 3.82 3k3hB1 GLN 262 HB2 -1.10 0.04 0.08 -0.04 2.15 1.12 3k3hB1 GLN 262 HB3 -0.48 0.07 0.09 -0.04 2.02 1.66 3k3hB1 GLN 262 HG2 -0.30 0.05 0.06 -0.04 2.40 2.18 3k3hB1 GLN 262 HG3 -0.50 -0.10 -0.05 -0.04 2.39 1.69 3k3hB1 GLN 262 HE21 0.03 0.15 -0.28 -0.04 6.97 6.84 3k3hB1 GLN 262 HE22 -0.07 0.38 -0.07 -0.04 7.69 7.89 3k3hB1 MET 263 H -0.22 0.71 -0.10 -0.55 8.47 8.31 3k3hB1 MET 263 HA -0.07 0.01 0.39 -0.75 4.52 4.09 3k3hB1 MET 263 HB2 -0.12 0.09 0.10 -0.04 2.15 2.18 3k3hB1 MET 263 HB3 -0.12 0.08 0.12 -0.04 2.03 2.07 3k3hB1 MET 263 HG2 -0.02 0.02 -0.03 -0.04 2.63 2.56 3k3hB1 MET 263 HG3 -0.03 -0.06 -0.15 -0.04 2.56 2.27 3k3hB1 MET 263 HE3 -0.03 0.03 -0.02 -0.04 2.10 2.04 3k3hB1 MET 264 H -0.14 0.53 -0.28 -0.55 8.47 8.03 3k3hB1 MET 264 HA -0.14 -0.01 0.36 -0.75 4.52 3.97 3k3hB1 MET 264 HB2 -0.14 0.10 0.09 -0.04 2.15 2.16 3k3hB1 MET 264 HB3 -0.13 0.15 0.13 -0.04 2.03 2.15 3k3hB1 MET 264 HG2 -0.14 0.06 -0.25 -0.04 2.63 2.25 3k3hB1 MET 264 HG3 -0.16 -0.05 -0.28 -0.04 2.56 2.02 3k3hB1 MET 264 HE3 -0.16 0.01 -0.18 -0.04 2.10 1.73 3k3hB1 TYR 265 H -0.04 0.60 -0.19 -0.55 8.29 8.11 3k3hB1 TYR 265 HA -0.33 -0.06 0.36 -0.75 4.56 3.78 3k3hB1 TYR 265 HB2 -0.19 0.03 0.12 -0.04 3.06 2.98 3k3hB1 TYR 265 HB3 -0.18 0.24 0.19 -0.04 2.98 3.20 3k3hB1 TYR 265 HD2 -0.18 0.17 -0.00 -0.04 7.15 7.10 3k3hB1 TYR 265 HE2 0.09 -0.03 -0.20 -0.04 6.85 6.67 3k3hB1 SER 266 H -0.05 0.60 -0.26 -0.55 8.46 8.20 3k3hB1 SER 266 HA -0.07 0.12 0.33 -0.75 4.49 4.12 3k3hB1 SER 266 HB2 -0.05 0.15 0.09 -0.04 3.95 4.11 3k3hB1 SER 266 HB3 -0.01 -0.10 -0.10 -0.04 3.93 3.67 3k3hB1 MET 267 H -0.13 0.63 -0.17 -0.55 8.47 8.25 3k3hB1 MET 267 HA -0.11 -0.06 0.42 -0.75 4.52 4.02 3k3hB1 MET 267 HB2 -0.15 0.16 0.12 -0.04 2.15 2.24 3k3hB1 MET 267 HB3 -0.17 -0.09 -0.01 -0.04 2.03 1.71 3k3hB1 MET 267 HG2 -0.04 -0.09 -0.01 -0.04 2.63 2.46 3k3hB1 MET 267 HG3 -0.05 0.24 0.03 -0.04 2.56 2.74 3k3hB1 MET 267 HE3 -0.02 -0.02 -0.04 -0.04 2.10 1.97 3k3hB1 VAL 268 H -0.34 0.56 -0.30 -0.55 8.24 7.62 3k3hB1 VAL 268 HA -0.28 -0.08 0.40 -0.75 4.13 3.42 3k3hB1 VAL 268 HB -0.81 0.27 0.14 -0.04 2.12 1.67 3k3hB1 VAL 268 HG13 -0.79 -0.04 -0.13 -0.04 0.97 -0.03 3k3hB1 VAL 268 HG23 -0.31 0.03 -0.03 -0.04 0.95 0.60 3k3hB1 TRP 269 H -0.33 0.48 -0.23 -0.55 7.97 7.34 3k3hB1 TRP 269 HA -0.13 0.02 0.64 -0.75 4.62 4.40 3k3hB1 TRP 269 HB2 -0.21 0.24 0.26 -0.04 3.23 3.48 3k3hB1 TRP 269 HB3 -0.14 -0.06 0.05 -0.04 3.23 3.04 3k3hB1 TRP 269 HD1 -0.60 0.05 0.04 -0.04 7.22 6.67 3k3hB1 TRP 269 HE1 -0.86 -0.03 -0.07 -0.04 10.20 9.19 3k3hB1 TRP 269 HE3 -0.10 -0.01 0.04 -0.04 7.59 7.48 3k3hB1 TRP 269 HZ2 0.01 -0.01 -0.15 -0.04 7.44 7.24 3k3hB1 TRP 269 HZ3 -0.05 -0.04 -0.02 -0.04 7.13 6.99 3k3hB1 TRP 269 HH2 -0.02 0.07 -0.04 -0.04 7.19 7.16 3k3hB1 LEU 270 H 0.05 0.73 0.19 -0.55 8.37 8.80 3k3hB1 LEU 270 HA 0.05 0.01 0.38 -0.75 4.35 4.04 3k3hB1 LEU 270 HB2 0.01 0.05 0.11 -0.04 1.64 1.77 3k3hB1 LEU 270 HB3 -0.04 -0.01 0.12 -0.04 1.64 1.67 3k3hB1 LEU 270 HG 0.00 -0.03 -0.38 -0.04 1.64 1.19 3k3hB1 LEU 270 HD13 0.02 0.02 -0.01 -0.04 0.93 0.92 3k3hB1 LEU 270 HD23 -0.00 -0.01 -0.09 -0.04 0.89 0.75 3k3hB1 CYS 271 H -0.12 0.56 -0.19 -0.55 8.50 8.21 3k3hB1 CYS 271 HA -0.01 0.10 0.67 -0.75 4.58 4.59 3k3hB1 CYS 271 HB2 -0.54 0.07 -0.01 -0.04 2.97 2.45 3k3hB1 CYS 271 HB3 -1.18 -0.03 0.09 -0.04 2.97 1.80 3k3hB1 SER 272 H 0.03 0.41 -0.62 -0.55 8.46 7.73 3k3hB1 SER 272 HA 0.09 0.09 0.41 -0.75 4.49 4.34 3k3hB1 SER 272 HB2 0.07 0.11 -0.10 -0.04 3.95 3.98 3k3hB1 SER 272 HB3 0.06 -0.12 0.21 -0.04 3.93 4.04 3k3hB1 LEU 273 H -0.09 0.46 -0.03 -0.55 8.37 8.16 3k3hB1 LEU 273 HA 0.06 0.11 0.37 -0.75 4.35 4.14 3k3hB1 LEU 273 HB2 -0.08 0.02 0.08 -0.04 1.64 1.61 3k3hB1 LEU 273 HB3 0.32 -0.08 0.04 -0.04 1.64 1.88 3k3hB1 LEU 273 HG -0.21 0.15 -0.07 -0.04 1.64 1.48 3k3hB1 LEU 273 HD13 -0.13 -0.02 -0.16 -0.04 0.93 0.58 3k3hB1 LEU 273 HD23 -0.23 0.03 -0.11 -0.04 0.89 0.53 3k3hB1 GLN 274 H -0.01 0.19 -0.31 -0.55 8.47 7.80 3k3hB1 GLN 274 HA 0.05 0.15 0.49 -0.75 4.36 4.29 3k3hB1 GLN 274 HB2 0.06 0.02 0.01 -0.04 2.15 2.20 3k3hB1 GLN 274 HB3 0.03 0.01 0.09 -0.04 2.02 2.12 3k3hB1 GLN 274 HG2 -0.10 -0.03 -0.06 -0.04 2.40 2.17 3k3hB1 GLN 274 HG3 -0.19 0.01 -0.01 -0.04 2.39 2.16 3k3hB1 GLN 274 HE21 -0.02 0.24 0.07 -0.04 6.97 7.23 3k3hB1 GLN 274 HE22 -0.07 -0.09 -0.00 -0.04 7.69 7.49 3k3hB1 GLU 275 H 0.03 0.46 -0.33 -0.55 8.60 8.21 3k3hB1 GLU 275 HA 0.00 0.09 0.62 -0.75 4.29 4.25 3k3hB1 GLU 275 HB2 0.00 0.24 0.13 -0.04 2.09 2.42 3k3hB1 GLU 275 HB3 -0.03 -0.06 0.11 -0.04 1.99 1.98 3k3hB1 GLU 275 HG2 0.02 -0.03 -0.01 -0.04 2.34 2.28 3k3hB1 GLU 275 HG3 0.04 -0.05 0.01 -0.04 2.34 2.30 3k3hB1 LYS 276 H -0.01 0.19 -0.27 -0.55 8.42 7.77 3k3hB1 LYS 276 HA -0.18 0.16 0.93 -0.75 4.32 4.48 3k3hB1 LYS 276 HB2 -0.23 0.02 0.08 -0.04 1.87 1.70 3k3hB1 LYS 276 HB3 -0.22 -0.08 0.03 -0.04 1.79 1.48 3k3hB1 LYS 276 HG2 -0.04 0.03 -0.13 -0.04 1.46 1.28 3k3hB1 LYS 276 HG3 0.16 0.03 -0.04 -0.04 1.46 1.57 3k3hB1 LYS 276 HD2 -1.20 -0.08 0.00 -0.04 1.69 0.37 3k3hB1 LYS 276 HD3 -0.37 0.09 -0.14 -0.04 1.68 1.22 3k3hB1 LYS 276 HE2 -0.12 0.02 -0.04 -0.04 2.99 2.80 3k3hB1 LYS 276 HE3 -0.10 0.05 -0.01 -0.04 2.99 2.89 3k3hB1 PHE 277 H 0.10 0.70 0.25 -0.55 8.34 8.84 3k3hB1 PHE 277 HA 0.07 0.12 0.94 -0.75 4.62 4.99 3k3hB1 PHE 277 HB2 -0.01 0.12 0.04 -0.04 3.15 3.25 3k3hB1 PHE 277 HB3 0.01 -0.10 0.00 -0.04 3.06 2.93 3k3hB1 PHE 277 HD2 0.03 -0.02 0.02 -0.04 7.28 7.26 3k3hB1 PHE 277 HE2 0.07 0.01 -0.05 -0.04 7.38 7.37 3k3hB1 PHE 277 HZ 0.12 -0.02 -0.12 -0.04 7.32 7.26 3k3hB1 SER 278 H 0.22 0.04 0.17 -0.55 8.46 8.34 3k3hB1 SER 278 HA 0.08 0.25 0.54 -0.75 4.49 4.60 3k3hB1 SER 278 HB2 0.07 -0.02 0.18 -0.04 3.95 4.14 3k3hB1 SER 278 HB3 0.08 0.15 0.13 -0.04 3.93 4.25 3k3hB1 GLN 279 H 0.06 0.22 0.18 -0.55 8.47 8.39 3k3hB1 GLN 279 HA 0.08 0.16 0.42 -0.75 4.36 4.26 3k3hB1 GLN 279 HB2 -0.02 -0.03 0.13 -0.04 2.15 2.20 3k3hB1 GLN 279 HB3 0.10 0.04 0.00 -0.04 2.02 2.12 3k3hB1 GLN 279 HG2 -0.00 -0.00 0.09 -0.04 2.40 2.45 3k3hB1 GLN 279 HG3 -0.08 0.04 0.06 -0.04 2.39 2.37 3k3hB1 GLN 279 HE21 0.01 0.55 0.07 -0.04 6.97 7.56 3k3hB1 GLN 279 HE22 -0.03 0.00 -0.01 -0.04 7.69 7.61 3k3hB1 THR 280 H 0.17 0.05 -0.23 -0.55 8.28 7.73 3k3hB1 THR 280 HA 0.09 0.14 0.37 -0.75 4.39 4.23 3k3hB1 THR 280 HB 0.06 -0.05 0.02 -0.04 4.32 4.31 3k3hB1 THR 280 HG23 -0.06 0.02 -0.12 -0.04 1.22 1.02 3k3hB1 ASP 281 H 0.05 0.08 -0.23 -0.55 8.40 7.75 3k3hB1 ASP 281 HA -0.10 0.07 0.38 -0.75 4.63 4.24 3k3hB1 ASP 281 HB2 0.08 0.07 0.09 -0.04 2.71 2.91 3k3hB1 ASP 281 HB3 -0.29 0.06 -0.03 -0.04 2.70 2.40 3k3hB1 ILE 282 H -0.03 0.43 -0.31 -0.55 8.25 7.78 3k3hB1 ILE 282 HA -0.21 0.04 0.33 -0.75 4.18 3.59 3k3hB1 ILE 282 HB -0.04 0.10 0.05 -0.04 1.89 1.97 3k3hB1 ILE 282 HG12 0.02 0.22 -0.12 -0.04 1.49 1.57 3k3hB1 ILE 282 HG13 -0.04 0.03 -0.12 -0.04 1.21 1.04 3k3hB1 ILE 282 HG23 -0.18 -0.00 -0.12 -0.04 0.93 0.58 3k3hB1 ILE 282 HD13 -0.10 -0.01 -0.18 -0.04 0.88 0.56 3k3hB1 LEU 283 H -0.09 0.47 -0.31 -0.55 8.37 7.89 3k3hB1 LEU 283 HA -0.19 -0.00 0.34 -0.75 4.35 3.75 3k3hB1 LEU 283 HB2 -0.32 0.05 0.08 -0.04 1.64 1.41 3k3hB1 LEU 283 HB3 -0.39 0.16 0.16 -0.04 1.64 1.53 3k3hB1 LEU 283 HG -0.28 -0.02 -0.25 -0.04 1.64 1.05 3k3hB1 LEU 283 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 3k3hB1 LEU 283 HD23 -1.25 -0.00 -0.08 -0.04 0.89 -0.48 3k3hB1 ILE 284 H -0.16 0.49 -0.18 -0.55 8.25 7.86 3k3hB1 ILE 284 HA -0.07 0.01 0.35 -0.75 4.18 3.71 3k3hB1 ILE 284 HB -0.13 0.08 0.14 -0.04 1.89 1.95 3k3hB1 ILE 284 HG12 -0.13 0.02 0.07 -0.04 1.49 1.42 3k3hB1 ILE 284 HG13 -0.17 0.21 0.06 -0.04 1.21 1.27 3k3hB1 ILE 284 HG23 -0.07 -0.02 -0.28 -0.04 0.93 0.53 3k3hB1 ILE 284 HD13 -0.09 -0.05 -0.11 -0.04 0.88 0.59 3k3hB1 LEU 285 H -0.17 0.65 -0.18 -0.55 8.37 8.12 3k3hB1 LEU 285 HA -0.13 0.01 0.33 -0.75 4.35 3.80 3k3hB1 LEU 285 HB2 -0.23 0.10 0.12 -0.04 1.64 1.60 3k3hB1 LEU 285 HB3 -0.21 -0.03 -0.06 -0.04 1.64 1.31 3k3hB1 LEU 285 HG -0.32 0.07 0.03 -0.04 1.64 1.38 3k3hB1 LEU 285 HD13 -0.60 -0.03 -0.12 -0.04 0.93 0.14 3k3hB1 LEU 285 HD23 -0.24 -0.03 -0.01 -0.04 0.89 0.57 3k3hB1 MET 286 H -0.14 0.56 -0.16 -0.55 8.47 8.18 3k3hB1 MET 286 HA -0.07 0.05 0.42 -0.75 4.52 4.17 3k3hB1 MET 286 HB2 -0.25 0.06 0.08 -0.04 2.15 1.99 3k3hB1 MET 286 HB3 -0.13 -0.05 -0.06 -0.04 2.03 1.75 3k3hB1 MET 286 HG2 -0.21 0.10 -0.01 -0.04 2.63 2.46 3k3hB1 MET 286 HG3 -0.31 -0.04 -0.08 -0.04 2.56 2.09 3k3hB1 MET 286 HE3 -0.09 0.00 -0.03 -0.04 2.10 1.95 3k3hB1 THR 287 H 0.05 0.66 -0.08 -0.55 8.28 8.36 3k3hB1 THR 287 HA 0.40 0.02 0.43 -0.75 4.39 4.49 3k3hB1 THR 287 HB 0.14 0.03 0.02 -0.04 4.32 4.48 3k3hB1 THR 287 HG23 0.16 -0.02 -0.08 -0.04 1.22 1.24 3k3hB1 ALA 288 H 0.04 0.66 -0.15 -0.55 8.40 8.40 3k3hB1 ALA 288 HA 0.09 -0.01 0.35 -0.75 4.34 4.03 3k3hB1 ALA 288 HB3 0.01 0.01 0.06 -0.04 1.41 1.45 3k3hB1 ALA 289 H 0.00 0.49 -0.27 -0.55 8.40 8.07 3k3hB1 ALA 289 HA -0.03 -0.00 0.27 -0.75 4.34 3.82 3k3hB1 ALA 289 HB3 -0.08 0.02 -0.04 -0.04 1.41 1.26 3k3hB1 ILE 290 H 0.09 0.47 -0.23 -0.55 8.25 8.04 3k3hB1 ILE 290 HA -0.04 0.04 0.41 -0.75 4.18 3.83 3k3hB1 ILE 290 HB 0.19 0.08 0.11 -0.04 1.89 2.24 3k3hB1 ILE 290 HG12 -0.01 -0.07 -0.01 -0.04 1.49 1.36 3k3hB1 ILE 290 HG13 0.09 0.19 0.10 -0.04 1.21 1.54 3k3hB1 ILE 290 HG23 -0.18 -0.03 -0.13 -0.04 0.93 0.55 3k3hB1 ILE 290 HD13 0.29 -0.03 -0.07 -0.04 0.88 1.03 3k3hB1 CYS 291 H 0.13 0.51 -0.23 -0.55 8.50 8.37 3k3hB1 CYS 291 HA 0.09 0.12 0.73 -0.75 4.58 4.77 3k3hB1 CYS 291 HB2 0.09 0.07 -0.01 -0.04 2.97 3.08 3k3hB1 CYS 291 HB3 0.04 -0.07 0.09 -0.04 2.97 2.98 3k3hB1 HIS 292 H 0.20 0.43 -0.24 -0.55 8.41 8.25 3k3hB1 HIS 292 HA 0.04 -0.00 0.22 -0.75 4.63 4.13 3k3hB1 HIS 292 HB2 0.04 -0.07 0.08 -0.04 3.26 3.27 3k3hB1 HIS 292 HB3 0.00 0.23 0.06 -0.04 3.20 3.45 3k3hB1 HIS 292 HD2 0.11 -0.07 -0.18 -0.04 6.97 6.78 3k3hB1 HIS 292 HE1 -0.53 -0.01 -0.07 -0.04 7.75 7.10 3k3hB1 ASP 293 H -0.41 0.17 -0.40 -0.55 8.40 7.22 3k3hB1 ASP 293 HA -1.25 0.21 0.94 -0.75 4.63 3.78 3k3hB1 ASP 293 HB2 -0.26 0.04 -0.04 -0.04 2.71 2.41 3k3hB1 ASP 293 HB3 0.03 -0.08 0.11 -0.04 2.70 2.72 3k3hB1 LEU 294 H -0.32 0.49 -0.16 -0.55 8.37 7.83 3k3hB1 LEU 294 HA -1.09 -0.01 0.34 -0.75 4.35 2.83 3k3hB1 LEU 294 HB2 -0.11 0.11 0.18 -0.04 1.64 1.78 3k3hB1 LEU 294 HB3 -0.18 -0.01 -0.04 -0.04 1.64 1.37 3k3hB1 LEU 294 HG -0.15 -0.02 0.09 -0.04 1.64 1.52 3k3hB1 LEU 294 HD13 -0.04 0.00 -0.05 -0.04 0.93 0.79 3k3hB1 LEU 294 HD23 -0.24 -0.02 -0.03 -0.04 0.89 0.56 3k3hB1 ASP 295 H -0.39 0.37 0.41 -0.55 8.40 8.25 3k3hB1 ASP 295 HA 0.01 0.00 0.37 -0.75 4.63 4.26 3k3hB1 ASP 295 HB2 0.00 0.04 -0.05 -0.04 2.71 2.66 3k3hB1 ASP 295 HB3 0.18 0.08 -0.03 -0.04 2.70 2.89 3k3hB1 HIS 296 H 0.10 0.26 -0.06 -0.55 8.41 8.16 3k3hB1 HIS 296 HA 0.27 0.05 0.46 -0.75 4.63 4.65 3k3hB1 HIS 296 HB2 0.04 0.30 0.14 -0.04 3.26 3.70 3k3hB1 HIS 296 HB3 0.15 0.04 0.17 -0.04 3.20 3.52 3k3hB1 HIS 296 HD2 -0.02 0.09 0.00 -0.04 6.97 6.99 3k3hB1 HIS 296 HE1 -0.09 -0.08 -0.26 -0.04 7.75 7.27 3k3hB1 PRO 297 HA 0.17 0.18 0.57 -0.51 4.44 4.85 3k3hB1 PRO 297 HB2 0.20 -0.01 0.07 -0.04 2.28 2.50 3k3hB1 PRO 297 HB3 0.06 0.08 0.12 -0.04 2.02 2.25 3k3hB1 PRO 297 HG2 0.04 -0.13 0.13 -0.04 2.03 2.03 3k3hB1 PRO 297 HG3 -0.03 0.00 0.10 -0.04 2.03 2.07 3k3hB1 PRO 297 HD2 -0.48 0.00 0.26 -0.04 3.68 3.42 3k3hB1 PRO 297 HD3 -0.06 0.33 0.28 -0.04 3.65 4.16 3k3hB1 GLY 298 H 0.75 0.09 -0.17 -0.55 8.43 8.55 3k3hB1 GLY 298 HA2 0.16 -0.07 0.27 -0.51 4.01 3.86 3k3hB1 GLY 298 HA3 -0.02 0.25 0.73 -0.51 4.01 4.46 3k3hB1 TYR 299 H 0.23 0.16 -0.15 -0.55 8.29 7.97 3k3hB1 TYR 299 HA 0.07 0.14 0.82 -0.75 4.56 4.83 3k3hB1 TYR 299 HB2 0.02 -0.02 0.01 -0.04 3.06 3.03 3k3hB1 TYR 299 HB3 -0.11 -0.03 -0.02 -0.04 2.98 2.78 3k3hB1 TYR 299 HD2 -0.24 -0.04 -0.14 -0.04 7.15 6.69 3k3hB1 TYR 299 HE2 -0.11 0.08 -0.08 -0.04 6.85 6.70 3k3hB1 ASN 300 H 0.17 0.16 0.09 -0.55 8.53 8.40 3k3hB1 ASN 300 HA 0.11 0.17 0.39 -0.75 4.76 4.68 3k3hB1 ASN 300 HB2 0.13 -0.05 0.20 -0.04 2.88 3.11 3k3hB1 ASN 300 HB3 0.17 0.13 0.12 -0.04 2.79 3.16 3k3hB1 ASN 300 HD21 0.02 0.05 0.01 -0.04 7.03 7.06 3k3hB1 ASN 300 HD22 0.05 0.09 0.04 -0.04 7.74 7.88 3k3hB1 ASN 301 H 0.07 0.18 0.19 -0.55 8.53 8.42 3k3hB1 ASN 301 HA 0.03 0.07 0.41 -0.75 4.76 4.52 3k3hB1 ASN 301 HB2 0.05 -0.00 0.17 -0.04 2.88 3.06 3k3hB1 ASN 301 HB3 0.03 0.12 0.03 -0.04 2.79 2.92 3k3hB1 ASN 301 HD21 0.01 -0.02 0.06 -0.04 7.03 7.04 3k3hB1 ASN 301 HD22 0.04 0.03 0.10 -0.04 7.74 7.87 3k3hB1 THR 302 H 0.08 0.06 -0.17 -0.55 8.28 7.70 3k3hB1 THR 302 HA 0.03 0.12 0.40 -0.75 4.39 4.17 3k3hB1 THR 302 HB 0.06 -0.04 0.02 -0.04 4.32 4.31 3k3hB1 THR 302 HG23 0.01 0.04 -0.10 -0.04 1.22 1.13 3k3hB1 TYR 303 H 0.19 0.07 -0.30 -0.55 8.29 7.70 3k3hB1 TYR 303 HA 0.01 0.13 0.37 -0.75 4.56 4.32 3k3hB1 TYR 303 HB2 0.10 -0.03 0.04 -0.04 3.06 3.13 3k3hB1 TYR 303 HB3 0.12 0.07 -0.04 -0.04 2.98 3.09 3k3hB1 TYR 303 HD2 0.01 0.00 -0.16 -0.04 7.15 6.96 3k3hB1 TYR 303 HE2 -0.13 0.03 -0.10 -0.04 6.85 6.61 3k3hB1 GLN 304 H 0.11 0.37 -0.21 -0.55 8.47 8.20 3k3hB1 GLN 304 HA -0.08 0.02 0.32 -0.75 4.36 3.87 3k3hB1 GLN 304 HB2 0.01 0.07 0.10 -0.04 2.15 2.29 3k3hB1 GLN 304 HB3 -0.00 -0.18 -0.02 -0.04 2.02 1.78 3k3hB1 GLN 304 HG2 0.11 0.31 -0.10 -0.04 2.40 2.68 3k3hB1 GLN 304 HG3 0.01 -0.11 -0.08 -0.04 2.39 2.18 3k3hB1 GLN 304 HE21 0.16 -0.02 -0.01 -0.04 6.97 7.06 3k3hB1 GLN 304 HE22 0.15 0.46 0.02 -0.04 7.69 8.28 3k3hB1 ILE 305 H -0.03 0.67 -0.05 -0.55 8.25 8.29 3k3hB1 ILE 305 HA -0.05 -0.01 0.44 -0.75 4.18 3.81 3k3hB1 ILE 305 HB -0.02 0.03 0.17 -0.04 1.89 2.03 3k3hB1 ILE 305 HG12 -0.00 -0.06 0.05 -0.04 1.49 1.43 3k3hB1 ILE 305 HG13 -0.00 0.03 0.10 -0.04 1.21 1.30 3k3hB1 ILE 305 HG23 -0.02 0.01 -0.08 -0.04 0.93 0.81 3k3hB1 ILE 305 HD13 0.01 0.01 0.02 -0.04 0.88 0.88 3k3hB1 ASN 306 H -0.09 0.66 0.02 -0.55 8.53 8.57 3k3hB1 ASN 306 HA -0.08 0.03 0.40 -0.75 4.76 4.36 3k3hB1 ASN 306 HB2 -0.12 0.03 0.12 -0.04 2.88 2.87 3k3hB1 ASN 306 HB3 -0.09 0.01 0.01 -0.04 2.79 2.69 3k3hB1 ASN 306 HD21 -0.01 -0.09 -0.04 -0.04 7.03 6.84 3k3hB1 ASN 306 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63 3k3hB1 ALA 307 H -0.40 0.58 -0.22 -0.55 8.40 7.82 3k3hB1 ALA 307 HA -0.21 0.16 0.66 -0.75 4.34 4.20 3k3hB1 ALA 307 HB3 -0.69 -0.04 0.05 -0.04 1.41 0.69 3k3hB1 ARG 308 H -0.15 0.31 -0.52 -0.55 8.46 7.55 3k3hB1 ARG 308 HA -0.07 -0.02 0.36 -0.75 4.34 3.85 3k3hB1 ARG 308 HB2 -0.07 0.11 -0.05 -0.04 1.90 1.85 3k3hB1 ARG 308 HB3 -0.05 -0.09 0.15 -0.04 1.80 1.77 3k3hB1 ARG 308 HG2 -0.05 -0.01 0.03 -0.04 1.67 1.60 3k3hB1 ARG 308 HG3 -0.07 0.12 -0.23 -0.04 1.67 1.45 3k3hB1 ARG 308 HD2 -0.04 0.00 -0.06 -0.04 3.22 3.08 3k3hB1 ARG 308 HD3 -0.04 -0.07 -0.01 -0.04 3.22 3.07 3k3hB1 THR 309 H -0.11 0.34 -0.00 -0.55 8.28 7.96 3k3hB1 THR 309 HA -0.05 0.23 0.39 -0.75 4.39 4.20 3k3hB1 THR 309 HB -0.02 -0.11 0.17 -0.04 4.32 4.32 3k3hB1 THR 309 HG23 -0.04 0.06 -0.02 -0.04 1.22 1.18 3k3hB1 GLU 310 H -0.03 0.19 0.16 -0.55 8.60 8.37 3k3hB1 GLU 310 HA -0.04 0.16 0.45 -0.75 4.29 4.11 3k3hB1 GLU 310 HB2 -0.04 -0.03 0.14 -0.04 2.09 2.12 3k3hB1 GLU 310 HB3 -0.04 0.05 -0.00 -0.04 1.99 1.95 3k3hB1 GLU 310 HG2 -0.03 0.05 0.05 -0.04 2.34 2.37 3k3hB1 GLU 310 HG3 -0.02 0.01 0.08 -0.04 2.34 2.37 3k3hB1 LEU 311 H -0.04 0.08 -0.11 -0.55 8.37 7.76 3k3hB1 LEU 311 HA 0.01 0.16 0.37 -0.75 4.35 4.13 3k3hB1 LEU 311 HB2 -0.02 -0.10 0.02 -0.04 1.64 1.50 3k3hB1 LEU 311 HB3 0.05 -0.00 -0.17 -0.04 1.64 1.48 3k3hB1 LEU 311 HG -0.14 -0.02 0.02 -0.04 1.64 1.47 3k3hB1 LEU 311 HD13 -0.19 0.02 -0.07 -0.04 0.93 0.65 3k3hB1 LEU 311 HD23 -0.21 0.04 -0.02 -0.04 0.89 0.66 3k3hB1 ALA 312 H -0.01 0.06 -0.36 -0.55 8.40 7.54 3k3hB1 ALA 312 HA 0.04 -0.03 0.24 -0.75 4.34 3.83 3k3hB1 ALA 312 HB3 -0.03 0.02 -0.18 -0.04 1.41 1.18 3k3hB1 VAL 313 H -0.03 0.53 -0.29 -0.55 8.24 7.90 3k3hB1 VAL 313 HA -0.03 0.04 0.43 -0.75 4.13 3.81 3k3hB1 VAL 313 HB -0.05 0.02 0.11 -0.04 2.12 2.17 3k3hB1 VAL 313 HG13 -0.04 -0.01 -0.10 -0.04 0.97 0.78 3k3hB1 VAL 313 HG23 -0.03 0.03 -0.04 -0.04 0.95 0.86 3k3hB1 ARG 314 H -0.09 0.71 -0.11 -0.55 8.46 8.42 3k3hB1 ARG 314 HA -0.17 0.01 0.37 -0.75 4.34 3.80 3k3hB1 ARG 314 HB2 -0.19 -0.04 0.10 -0.04 1.90 1.74 3k3hB1 ARG 314 HB3 -0.29 0.01 0.19 -0.04 1.80 1.67 3k3hB1 ARG 314 HG2 -1.20 0.03 -0.32 -0.04 1.67 0.13 3k3hB1 ARG 314 HG3 -0.37 -0.03 0.03 -0.04 1.67 1.25 3k3hB1 ARG 314 HD2 -0.37 -0.03 -0.06 -0.04 3.22 2.73 3k3hB1 ARG 314 HD3 -0.33 -0.01 -0.06 -0.04 3.22 2.78 3k3hB1 TYR 315 H -0.00 0.52 -0.24 -0.55 8.29 8.02 3k3hB1 TYR 315 HA -0.00 0.23 0.88 -0.75 4.56 4.91 3k3hB1 TYR 315 HB2 -0.01 -0.08 -0.00 -0.04 3.06 2.92 3k3hB1 TYR 315 HB3 -0.00 0.12 0.09 -0.04 2.98 3.15 3k3hB1 TYR 315 HD2 -0.00 -0.01 -0.00 -0.04 7.15 7.09 3k3hB1 TYR 315 HE2 0.06 -0.03 -0.06 -0.04 6.85 6.77 3k3hB1 ASN 316 H 0.00 0.40 -0.46 -0.55 8.53 7.92 3k3hB1 ASN 316 HA 0.01 0.07 0.34 -0.75 4.76 4.42 3k3hB1 ASN 316 HB2 0.04 0.06 -0.06 -0.04 2.88 2.87 3k3hB1 ASN 316 HB3 0.01 -0.05 0.16 -0.04 2.79 2.87 3k3hB1 ASN 316 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.94 3k3hB1 ASN 316 HD22 0.03 -0.02 -0.18 -0.04 7.74 7.53 3k3hB1 ASP 317 H 0.04 0.45 -0.12 -0.55 8.40 8.23 3k3hB1 ASP 317 HA 0.03 -0.12 0.23 -0.75 4.63 4.01 3k3hB1 ASP 317 HB2 0.01 0.23 -0.05 -0.04 2.71 2.85 3k3hB1 ASP 317 HB3 0.01 -0.10 0.16 -0.04 2.70 2.73 3k3hB1 ILE 318 H 0.07 0.64 -0.67 -0.55 8.25 7.74 3k3hB1 ILE 318 HA 0.02 0.02 0.71 -0.75 4.18 4.18 3k3hB1 ILE 318 HB 0.06 0.15 0.14 -0.04 1.89 2.20 3k3hB1 ILE 318 HG12 0.02 -0.08 -0.02 -0.04 1.49 1.37 3k3hB1 ILE 318 HG13 0.04 0.34 -0.01 -0.04 1.21 1.53 3k3hB1 ILE 318 HG23 0.01 -0.03 -0.10 -0.04 0.93 0.77 3k3hB1 ILE 318 HD13 0.03 -0.02 0.00 -0.04 0.88 0.85 3k3hB1 SER 319 H 0.01 0.18 0.10 -0.55 8.46 8.21 3k3hB1 SER 319 HA -0.01 -0.08 0.31 -0.75 4.49 3.96 3k3hB1 SER 319 HB2 -0.04 0.14 -0.03 -0.04 3.95 3.97 3k3hB1 SER 319 HB3 -0.03 -0.12 0.17 -0.04 3.93 3.91 3k3hB1 PRO 320 HA -0.13 0.23 0.35 -0.51 4.44 4.38 3k3hB1 PRO 320 HB2 0.04 -0.05 -0.27 -0.04 2.28 1.96 3k3hB1 PRO 320 HB3 0.13 0.14 -0.30 -0.04 2.02 1.95 3k3hB1 PRO 320 HG2 -0.01 -0.13 0.01 -0.04 2.03 1.86 3k3hB1 PRO 320 HG3 0.02 0.05 -0.11 -0.04 2.03 1.96 3k3hB1 PRO 320 HD2 0.00 0.02 -0.07 -0.04 3.68 3.59 3k3hB1 PRO 320 HD3 0.03 0.14 -0.73 -0.04 3.65 3.05 3k3hB1 LEU 321 H -0.10 0.01 -0.16 -0.55 8.37 7.58 3k3hB1 LEU 321 HA -0.30 0.13 0.40 -0.75 4.35 3.83 3k3hB1 LEU 321 HB2 -0.09 -0.13 0.12 -0.04 1.64 1.50 3k3hB1 LEU 321 HB3 -0.30 0.13 -0.02 -0.04 1.64 1.42 3k3hB1 LEU 321 HG -0.10 -0.10 -0.01 -0.04 1.64 1.39 3k3hB1 LEU 321 HD13 -0.11 0.03 0.04 -0.04 0.93 0.84 3k3hB1 LEU 321 HD23 -0.29 0.05 0.03 -0.04 0.89 0.64 3k3hB1 GLU 322 H -0.10 -0.01 -0.09 -0.55 8.60 7.86 3k3hB1 GLU 322 HA 0.17 0.15 0.34 -0.75 4.29 4.20 3k3hB1 GLU 322 HB2 -0.02 -0.00 0.10 -0.04 2.09 2.13 3k3hB1 GLU 322 HB3 0.06 0.10 -0.10 -0.04 1.99 2.01 3k3hB1 GLU 322 HG2 0.09 0.03 0.03 -0.04 2.34 2.45 3k3hB1 GLU 322 HG3 0.21 0.14 0.00 -0.04 2.34 2.65 3k3hB1 ASN 323 H -0.27 0.50 -0.25 -0.55 8.53 7.97 3k3hB1 ASN 323 HA -0.20 -0.00 0.39 -0.75 4.76 4.19 3k3hB1 ASN 323 HB2 -0.85 0.17 0.14 -0.04 2.88 2.30 3k3hB1 ASN 323 HB3 -1.57 -0.04 -0.06 -0.04 2.79 1.08 3k3hB1 ASN 323 HD21 -0.06 -0.12 -0.08 -0.04 7.03 6.73 3k3hB1 ASN 323 HD22 -0.20 0.38 -0.06 -0.04 7.74 7.83 3k3hB1 HIS 324 H -0.33 0.47 -0.14 -0.55 8.41 7.87 3k3hB1 HIS 324 HA 0.03 -0.03 0.41 -0.75 4.63 4.28 3k3hB1 HIS 324 HB2 0.00 -0.03 0.14 -0.04 3.26 3.33 3k3hB1 HIS 324 HB3 -0.29 0.14 0.23 -0.04 3.20 3.23 3k3hB1 HIS 324 HD2 -0.02 0.16 -0.12 -0.04 6.97 6.95 3k3hB1 HIS 324 HE1 0.05 -0.03 -0.03 -0.04 7.75 7.70 3k3hB1 HIS 325 H -0.32 0.62 -0.02 -0.55 8.41 8.14 3k3hB1 HIS 325 HA -0.12 0.17 0.31 -0.75 4.63 4.25 3k3hB1 HIS 325 HB2 0.02 0.04 0.10 -0.04 3.26 3.38 3k3hB1 HIS 325 HB3 -0.02 -0.02 -0.16 -0.04 3.20 2.96 3k3hB1 HIS 325 HD2 0.07 -0.05 -0.03 -0.04 6.97 6.93 3k3hB1 HIS 325 HE1 -0.05 -0.14 -0.13 -0.04 7.75 7.39 3k3hB1 CYS 326 H 0.08 0.55 -0.21 -0.55 8.50 8.37 3k3hB1 CYS 326 HA 0.17 0.00 0.35 -0.75 4.58 4.35 3k3hB1 CYS 326 HB2 0.09 0.11 0.09 -0.04 2.97 3.22 3k3hB1 CYS 326 HB3 0.06 0.11 0.07 -0.04 2.97 3.16 3k3hB1 ALA 327 H 0.02 0.53 -0.22 -0.55 8.40 8.18 3k3hB1 ALA 327 HA 0.15 -0.02 0.43 -0.75 4.34 4.14 3k3hB1 ALA 327 HB3 0.10 0.02 0.09 -0.04 1.41 1.58 3k3hB1 VAL 328 H -0.12 0.76 -0.07 -0.55 8.24 8.26 3k3hB1 VAL 328 HA -0.04 -0.03 0.40 -0.75 4.13 3.70 3k3hB1 VAL 328 HB -0.15 0.22 0.10 -0.04 2.12 2.25 3k3hB1 VAL 328 HG13 -0.07 -0.02 -0.14 -0.04 0.97 0.69 3k3hB1 VAL 328 HG23 -0.42 0.01 -0.04 -0.04 0.95 0.46 3k3hB1 ALA 329 H 0.03 0.54 -0.25 -0.55 8.40 8.17 3k3hB1 ALA 329 HA -0.02 0.01 0.39 -0.75 4.34 3.97 3k3hB1 ALA 329 HB3 -0.04 0.06 0.06 -0.04 1.41 1.45 3k3hB1 PHE 330 H 0.25 0.50 -0.18 -0.55 8.34 8.35 3k3hB1 PHE 330 HA 0.13 0.02 0.56 -0.75 4.62 4.57 3k3hB1 PHE 330 HB2 0.07 0.13 0.09 -0.04 3.15 3.39 3k3hB1 PHE 330 HB3 0.13 -0.04 -0.00 -0.04 3.06 3.10 3k3hB1 PHE 330 HD2 0.14 0.20 -0.00 -0.04 7.28 7.57 3k3hB1 PHE 330 HE2 -0.10 -0.02 -0.08 -0.04 7.38 7.13 3k3hB1 PHE 330 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.19 3k3hB1 GLN 331 H 0.12 0.43 -0.33 -0.55 8.47 8.14 3k3hB1 GLN 331 HA 0.11 0.02 0.41 -0.75 4.36 4.15 3k3hB1 GLN 331 HB2 0.05 0.15 0.17 -0.04 2.15 2.48 3k3hB1 GLN 331 HB3 0.05 -0.07 -0.02 -0.04 2.02 1.95 3k3hB1 GLN 331 HG2 0.07 -0.08 -0.00 -0.04 2.40 2.35 3k3hB1 GLN 331 HG3 0.10 0.14 0.02 -0.04 2.39 2.60 3k3hB1 GLN 331 HE21 0.07 -0.04 -0.10 -0.04 6.97 6.86 3k3hB1 GLN 331 HE22 0.07 -0.02 -0.08 -0.04 7.69 7.63 3k3hB1 ILE 332 H 0.05 0.48 -0.27 -0.55 8.25 7.96 3k3hB1 ILE 332 HA 0.06 0.01 0.42 -0.75 4.18 3.92 3k3hB1 ILE 332 HB 0.08 0.21 0.15 -0.04 1.89 2.29 3k3hB1 ILE 332 HG12 0.01 -0.08 -0.02 -0.04 1.49 1.36 3k3hB1 ILE 332 HG13 0.01 0.27 0.08 -0.04 1.21 1.53 3k3hB1 ILE 332 HG23 0.13 -0.02 -0.15 -0.04 0.93 0.84 3k3hB1 ILE 332 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.64 3k3hB1 LEU 333 H 0.04 0.45 -0.15 -0.55 8.37 8.16 3k3hB1 LEU 333 HA -0.02 0.03 0.23 -0.75 4.35 3.84 3k3hB1 LEU 333 HB2 0.07 0.08 0.01 -0.04 1.64 1.76 3k3hB1 LEU 333 HB3 0.02 -0.12 0.07 -0.04 1.64 1.56 3k3hB1 LEU 333 HG -0.13 0.29 0.06 -0.04 1.64 1.83 3k3hB1 LEU 333 HD13 -0.48 -0.03 -0.10 -0.04 0.93 0.28 3k3hB1 LEU 333 HD23 -0.67 -0.02 -0.02 -0.04 0.89 0.14 3k3hB1 ALA 334 H 0.08 0.20 -1.22 -0.55 8.40 6.92 3k3hB1 ALA 334 HA 0.06 0.06 0.63 -0.75 4.34 4.34 3k3hB1 ALA 334 HB3 0.09 0.06 0.07 -0.04 1.41 1.59 3k3hB1 GLU 335 H 0.05 0.51 -0.25 -0.55 8.60 8.37 3k3hB1 GLU 335 HA 0.03 0.13 0.70 -0.75 4.29 4.39 3k3hB1 GLU 335 HB2 0.05 0.08 0.22 -0.04 2.09 2.39 3k3hB1 GLU 335 HB3 0.03 -0.14 0.07 -0.04 1.99 1.91 3k3hB1 GLU 335 HG2 0.04 0.23 0.10 -0.04 2.34 2.68 3k3hB1 GLU 335 HG3 0.04 -0.05 0.05 -0.04 2.34 2.33 3k3hB1 PRO 336 HA -0.00 0.10 0.36 -0.51 4.44 4.39 3k3hB1 PRO 336 HB2 0.00 0.01 -0.00 -0.04 2.28 2.25 3k3hB1 PRO 336 HB3 -0.00 0.06 0.11 -0.04 2.02 2.15 3k3hB1 PRO 336 HG2 0.01 -0.07 0.10 -0.04 2.03 2.02 3k3hB1 PRO 336 HG3 0.00 0.06 0.09 -0.04 2.03 2.15 3k3hB1 PRO 336 HD2 0.01 0.07 0.30 -0.04 3.68 4.02 3k3hB1 PRO 336 HD3 0.01 0.26 0.20 -0.04 3.65 4.08 3k3hB1 GLU 337 H 0.02 0.10 -0.31 -0.55 8.60 7.86 3k3hB1 GLU 337 HA 0.01 0.07 0.37 -0.75 4.29 3.98 3k3hB1 GLU 337 HB2 0.01 -0.00 0.03 -0.04 2.09 2.09 3k3hB1 GLU 337 HB3 0.01 -0.01 0.05 -0.04 1.99 2.00 3k3hB1 GLU 337 HG2 0.02 -0.05 -0.03 -0.04 2.34 2.24 3k3hB1 GLU 337 HG3 0.03 0.07 -0.17 -0.04 2.34 2.24 3k3hB1 CYS 338 H 0.04 0.46 -0.29 -0.55 8.50 8.16 3k3hB1 CYS 338 HA 0.12 0.10 0.78 -0.75 4.58 4.84 3k3hB1 CYS 338 HB2 0.11 0.23 0.08 -0.04 2.97 3.34 3k3hB1 CYS 338 HB3 0.29 -0.06 0.07 -0.04 2.97 3.23 3k3hB1 ASN 339 H -0.01 0.35 -0.29 -0.55 8.53 8.03 3k3hB1 ASN 339 HA -0.18 0.09 0.58 -0.75 4.76 4.48 3k3hB1 ASN 339 HB2 -0.02 0.19 -0.13 -0.04 2.88 2.88 3k3hB1 ASN 339 HB3 -0.03 0.02 0.21 -0.04 2.79 2.95 3k3hB1 ASN 339 HD21 -0.06 -0.00 -0.11 -0.04 7.03 6.82 3k3hB1 ASN 339 HD22 -0.04 0.01 -0.01 -0.04 7.74 7.66 3k3hB1 ILE 340 H -0.62 0.45 0.18 -0.55 8.25 7.70 3k3hB1 ILE 340 HA -0.18 0.00 0.25 -0.75 4.18 3.50 3k3hB1 ILE 340 HB -0.42 -0.04 0.03 -0.04 1.89 1.42 3k3hB1 ILE 340 HG12 -1.81 0.10 0.06 -0.04 1.49 -0.21 3k3hB1 ILE 340 HG13 -1.57 0.01 -0.26 -0.04 1.21 -0.66 3k3hB1 ILE 340 HG23 -0.36 0.02 -0.17 -0.04 0.93 0.38 3k3hB1 ILE 340 HD13 -1.89 0.00 -0.09 -0.04 0.88 -1.13 3k3hB1 PHE 341 H -0.17 0.05 -0.74 -0.55 8.34 6.93 3k3hB1 PHE 341 HA -0.05 0.24 0.79 -0.75 4.62 4.84 3k3hB1 PHE 341 HB2 0.10 0.06 -0.06 -0.04 3.15 3.21 3k3hB1 PHE 341 HB3 0.16 -0.02 0.05 -0.04 3.06 3.21 3k3hB1 PHE 341 HD2 0.02 0.10 -0.23 -0.04 7.28 7.14 3k3hB1 PHE 341 HE2 -0.23 0.01 -0.14 -0.04 7.38 6.98 3k3hB1 PHE 341 HZ -0.23 0.01 -0.13 -0.04 7.32 6.94 3k3hB1 SER 342 H 0.03 0.51 -0.14 -0.55 8.46 8.31 3k3hB1 SER 342 HA 0.00 0.02 0.32 -0.75 4.49 4.09 3k3hB1 SER 342 HB2 0.00 -0.05 0.06 -0.04 3.95 3.93 3k3hB1 SER 342 HB3 -0.01 0.11 0.19 -0.04 3.93 4.18 3k3hB1 ASN 343 H 0.07 0.13 -0.45 -0.55 8.53 7.74 3k3hB1 ASN 343 HA 0.04 0.14 0.83 -0.75 4.76 5.01 3k3hB1 ASN 343 HB2 0.07 0.24 0.11 -0.04 2.88 3.26 3k3hB1 ASN 343 HB3 0.05 -0.07 0.18 -0.04 2.79 2.90 3k3hB1 ASN 343 HD21 0.03 -0.16 0.03 -0.04 7.03 6.89 3k3hB1 ASN 343 HD22 0.05 0.60 0.18 -0.04 7.74 8.52 3k3hB1 ILE 344 H 0.07 0.42 -0.31 -0.55 8.25 7.88 3k3hB1 ILE 344 HA 0.10 0.20 0.96 -0.75 4.18 4.69 3k3hB1 ILE 344 HB 0.10 0.05 0.09 -0.04 1.89 2.09 3k3hB1 ILE 344 HG12 0.21 0.05 -0.05 -0.04 1.49 1.67 3k3hB1 ILE 344 HG13 0.14 0.00 -0.24 -0.04 1.21 1.06 3k3hB1 ILE 344 HG23 0.05 0.00 -0.09 -0.04 0.93 0.85 3k3hB1 ILE 344 HD13 -0.22 -0.04 -0.04 -0.04 0.88 0.53 3k3hB1 PRO 345 HA 0.03 0.17 0.45 -0.51 4.44 4.58 3k3hB1 PRO 345 HB2 0.03 -0.12 0.08 -0.04 2.28 2.23 3k3hB1 PRO 345 HB3 0.03 0.10 0.14 -0.04 2.02 2.25 3k3hB1 PRO 345 HG2 0.05 -0.20 0.10 -0.04 2.03 1.93 3k3hB1 PRO 345 HG3 0.04 0.10 0.10 -0.04 2.03 2.22 3k3hB1 PRO 345 HD2 0.08 0.12 0.26 -0.04 3.68 4.10 3k3hB1 PRO 345 HD3 0.05 0.23 0.17 -0.04 3.65 4.06 3k3hB1 PRO 346 HA 0.07 0.11 0.44 -0.51 4.44 4.56 3k3hB1 PRO 346 HB2 0.04 0.03 0.01 -0.04 2.28 2.32 3k3hB1 PRO 346 HB3 0.01 0.09 0.14 -0.04 2.02 2.22 3k3hB1 PRO 346 HG2 0.02 -0.07 0.11 -0.04 2.03 2.05 3k3hB1 PRO 346 HG3 0.01 0.09 0.10 -0.04 2.03 2.19 3k3hB1 PRO 346 HD2 0.02 0.07 0.25 -0.04 3.68 3.98 3k3hB1 PRO 346 HD3 0.01 0.22 0.22 -0.04 3.65 4.06 3k3hB1 ASP 347 H 0.04 0.13 -0.21 -0.55 8.40 7.81 3k3hB1 ASP 347 HA 0.04 0.08 0.41 -0.75 4.63 4.40 3k3hB1 ASP 347 HB2 0.03 -0.01 0.06 -0.04 2.71 2.74 3k3hB1 ASP 347 HB3 0.02 0.03 -0.07 -0.04 2.70 2.64 3k3hB1 GLY 348 H 0.05 0.24 -0.31 -0.55 8.43 7.87 3k3hB1 GLY 348 HA2 0.01 0.03 0.44 -0.51 4.01 3.98 3k3hB1 GLY 348 HA3 0.04 0.11 0.26 -0.51 4.01 3.91 3k3hB1 PHE 349 H 0.17 0.47 -0.15 -0.55 8.34 8.27 3k3hB1 PHE 349 HA -0.14 0.02 0.34 -0.75 4.62 4.09 3k3hB1 PHE 349 HB2 -0.01 0.14 0.02 -0.04 3.15 3.26 3k3hB1 PHE 349 HB3 -0.00 0.08 0.09 -0.04 3.06 3.19 3k3hB1 PHE 349 HD2 0.05 0.01 -0.11 -0.04 7.28 7.19 3k3hB1 PHE 349 HE2 0.24 0.00 -0.08 -0.04 7.38 7.50 3k3hB1 PHE 349 HZ 0.35 0.05 -0.08 -0.04 7.32 7.59 3k3hB1 LYS 350 H 0.11 0.48 -0.24 -0.55 8.42 8.22 3k3hB1 LYS 350 HA -0.08 0.03 0.40 -0.75 4.32 3.92 3k3hB1 LYS 350 HB2 0.02 0.13 0.12 -0.04 1.87 2.10 3k3hB1 LYS 350 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 3k3hB1 LYS 350 HG2 0.06 -0.03 0.02 -0.04 1.46 1.48 3k3hB1 LYS 350 HG3 0.14 0.10 0.06 -0.04 1.46 1.71 3k3hB1 LYS 350 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.64 3k3hB1 LYS 350 HD3 0.02 -0.02 -0.01 -0.04 1.68 1.63 3k3hB1 LYS 350 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 3k3hB1 LYS 350 HE3 0.04 -0.00 -0.02 -0.04 2.99 2.97 3k3hB1 GLN 351 H -0.05 0.38 -0.25 -0.55 8.47 8.01 3k3hB1 GLN 351 HA -0.06 0.02 0.46 -0.75 4.36 4.02 3k3hB1 GLN 351 HB2 -0.02 0.03 0.12 -0.04 2.15 2.23 3k3hB1 GLN 351 HB3 -0.05 0.13 0.15 -0.04 2.02 2.21 3k3hB1 GLN 351 HG2 -0.05 -0.02 -0.17 -0.04 2.40 2.12 3k3hB1 GLN 351 HG3 -0.02 -0.02 0.03 -0.04 2.39 2.33 3k3hB1 GLN 351 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3k3hB1 GLN 351 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 3k3hB1 ILE 352 H -0.20 0.57 -0.14 -0.55 8.25 7.93 3k3hB1 ILE 352 HA -0.19 0.01 0.44 -0.75 4.18 3.69 3k3hB1 ILE 352 HB -0.47 0.08 0.11 -0.04 1.89 1.58 3k3hB1 ILE 352 HG12 -0.40 -0.04 -0.03 -0.04 1.49 0.98 3k3hB1 ILE 352 HG13 -0.27 0.11 -0.00 -0.04 1.21 1.00 3k3hB1 ILE 352 HG23 -0.54 -0.01 -0.19 -0.04 0.93 0.16 3k3hB1 ILE 352 HD13 -0.75 -0.01 -0.12 -0.04 0.88 -0.04 3k3hB1 ARG 353 H -0.38 0.81 -0.02 -0.55 8.46 8.31 3k3hB1 ARG 353 HA 0.05 0.02 0.36 -0.75 4.34 4.01 3k3hB1 ARG 353 HB2 -0.80 0.04 0.07 -0.04 1.90 1.17 3k3hB1 ARG 353 HB3 -0.40 0.04 0.16 -0.04 1.80 1.56 3k3hB1 ARG 353 HG2 -0.50 -0.02 -0.31 -0.04 1.67 0.79 3k3hB1 ARG 353 HG3 -1.53 -0.01 -0.04 -0.04 1.67 0.04 3k3hB1 ARG 353 HD2 -0.30 0.01 -0.06 -0.04 3.22 2.83 3k3hB1 ARG 353 HD3 -0.23 -0.01 -0.05 -0.04 3.22 2.89 3k3hB1 GLN 354 H -0.17 0.63 -0.09 -0.55 8.47 8.30 3k3hB1 GLN 354 HA -0.11 -0.00 0.36 -0.75 4.36 3.86 3k3hB1 GLN 354 HB2 -0.08 0.03 0.12 -0.04 2.15 2.17 3k3hB1 GLN 354 HB3 -0.07 0.08 0.14 -0.04 2.02 2.12 3k3hB1 GLN 354 HG2 -0.04 -0.03 -0.04 -0.04 2.40 2.26 3k3hB1 GLN 354 HG3 -0.04 -0.01 -0.28 -0.04 2.39 2.02 3k3hB1 GLN 354 HE21 -0.03 0.01 0.00 -0.04 6.97 6.90 3k3hB1 GLN 354 HE22 -0.03 -0.05 0.01 -0.04 7.69 7.57 3k3hB1 GLY 355 H -0.08 0.44 -0.39 -0.55 8.43 7.86 3k3hB1 GLY 355 HA2 -0.03 -0.03 0.36 -0.51 4.01 3.80 3k3hB1 GLY 355 HA3 -0.05 0.07 0.28 -0.51 4.01 3.80 3k3hB1 MET 356 H 0.02 0.65 -0.06 -0.55 8.47 8.53 3k3hB1 MET 356 HA 0.05 0.02 0.42 -0.75 4.52 4.25 3k3hB1 MET 356 HB2 0.33 0.11 0.12 -0.04 2.15 2.67 3k3hB1 MET 356 HB3 0.23 -0.03 -0.07 -0.04 2.03 2.12 3k3hB1 MET 356 HG2 0.08 -0.01 0.01 -0.04 2.63 2.67 3k3hB1 MET 356 HG3 0.05 0.09 0.04 -0.04 2.56 2.70 3k3hB1 MET 356 HE3 -0.00 0.01 -0.23 -0.04 2.10 1.83 3k3hB1 ILE 357 H 0.02 0.60 -0.18 -0.55 8.25 8.15 3k3hB1 ILE 357 HA 0.07 0.01 0.38 -0.75 4.18 3.88 3k3hB1 ILE 357 HB -0.06 0.13 0.14 -0.04 1.89 2.06 3k3hB1 ILE 357 HG12 -0.07 -0.04 -0.03 -0.04 1.49 1.32 3k3hB1 ILE 357 HG13 -0.16 0.16 0.03 -0.04 1.21 1.20 3k3hB1 ILE 357 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3k3hB1 ILE 357 HD13 -0.25 -0.03 -0.11 -0.04 0.88 0.45 3k3hB1 THR 358 H -0.01 0.56 -0.11 -0.55 8.28 8.17 3k3hB1 THR 358 HA -0.01 -0.02 0.31 -0.75 4.39 3.92 3k3hB1 THR 358 HB -0.02 0.13 0.14 -0.04 4.32 4.53 3k3hB1 THR 358 HG23 -0.01 -0.03 -0.14 -0.04 1.22 1.00 3k3hB1 LEU 359 H -0.00 0.53 -0.21 -0.55 8.37 8.14 3k3hB1 LEU 359 HA -0.02 0.01 0.35 -0.75 4.35 3.93 3k3hB1 LEU 359 HB2 -0.00 0.08 0.07 -0.04 1.64 1.74 3k3hB1 LEU 359 HB3 -0.04 -0.03 -0.06 -0.04 1.64 1.47 3k3hB1 LEU 359 HG -0.04 0.27 0.01 -0.04 1.64 1.84 3k3hB1 LEU 359 HD13 -0.09 -0.01 -0.17 -0.04 0.93 0.62 3k3hB1 LEU 359 HD23 -0.06 -0.01 -0.29 -0.04 0.89 0.49 3k3hB1 ILE 360 H 0.05 0.69 -0.06 -0.55 8.25 8.38 3k3hB1 ILE 360 HA 0.10 0.05 0.46 -0.75 4.18 4.04 3k3hB1 ILE 360 HB 0.10 0.03 0.12 -0.04 1.89 2.11 3k3hB1 ILE 360 HG12 0.13 -0.00 -0.01 -0.04 1.49 1.57 3k3hB1 ILE 360 HG13 0.10 0.24 0.10 -0.04 1.21 1.61 3k3hB1 ILE 360 HG23 0.17 -0.02 -0.05 -0.04 0.93 0.99 3k3hB1 ILE 360 HD13 0.14 -0.02 -0.17 -0.04 0.88 0.79 3k3hB1 LEU 361 H 0.04 0.70 -0.09 -0.55 8.37 8.47 3k3hB1 LEU 361 HA 0.04 -0.07 0.38 -0.75 4.35 3.94 3k3hB1 LEU 361 HB2 0.01 0.18 0.07 -0.04 1.64 1.86 3k3hB1 LEU 361 HB3 0.00 -0.10 0.00 -0.04 1.64 1.50 3k3hB1 LEU 361 HG 0.01 0.10 -0.01 -0.04 1.64 1.70 3k3hB1 LEU 361 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3k3hB1 LEU 361 HD23 -0.04 -0.04 -0.16 -0.04 0.89 0.61 3k3hB1 ALA 362 H 0.02 0.37 -0.53 -0.55 8.40 7.72 3k3hB1 ALA 362 HA 0.01 -0.02 0.41 -0.75 4.34 3.99 3k3hB1 ALA 362 HB3 -0.01 0.04 0.09 -0.04 1.41 1.48 3k3hB1 THR 363 H 0.06 0.46 -0.51 -0.55 8.28 7.75 3k3hB1 THR 363 HA 0.05 0.13 0.50 -0.75 4.39 4.31 3k3hB1 THR 363 HB 0.11 -0.11 0.09 -0.04 4.32 4.38 3k3hB1 THR 363 HG23 -0.02 0.06 -0.05 -0.04 1.22 1.17 3k3hB1 ASP 364 H 0.07 0.40 -0.38 -0.55 8.40 7.94 3k3hB1 ASP 364 HA 0.10 -0.04 0.54 -0.75 4.63 4.48 3k3hB1 ASP 364 HB2 0.05 0.10 0.17 -0.04 2.71 2.98 3k3hB1 ASP 364 HB3 0.05 0.10 0.17 -0.04 2.70 2.98 3k3hB1 MET 365 H 0.10 0.18 0.24 -0.55 8.47 8.44 3k3hB1 MET 365 HA 0.12 0.16 0.34 -0.75 4.52 4.39 3k3hB1 MET 365 HB2 0.07 -0.08 0.15 -0.04 2.15 2.26 3k3hB1 MET 365 HB3 0.05 -0.00 0.08 -0.04 2.03 2.12 3k3hB1 MET 365 HG2 0.10 0.12 0.11 -0.04 2.63 2.92 3k3hB1 MET 365 HG3 0.07 -0.01 0.06 -0.04 2.56 2.63 3k3hB1 MET 365 HE3 -0.23 -0.01 0.03 -0.04 2.10 1.85 3k3hB1 ALA 366 H 0.07 0.02 -0.40 -0.55 8.40 7.54 3k3hB1 ALA 366 HA 0.06 0.07 0.39 -0.75 4.34 4.10 3k3hB1 ALA 366 HB3 0.05 0.01 0.07 -0.04 1.41 1.49 3k3hB1 ARG 367 H 0.07 0.62 -0.48 -0.55 8.46 8.12 3k3hB1 ARG 367 HA 0.04 0.13 0.87 -0.75 4.34 4.62 3k3hB1 ARG 367 HB2 0.04 0.26 0.04 -0.04 1.90 2.20 3k3hB1 ARG 367 HB3 0.02 -0.09 0.13 -0.04 1.80 1.82 3k3hB1 ARG 367 HG2 0.02 -0.01 -0.06 -0.04 1.67 1.58 3k3hB1 ARG 367 HG3 0.03 -0.13 -0.15 -0.04 1.67 1.39 3k3hB1 ARG 367 HD2 0.02 -0.04 -0.03 -0.04 3.22 3.13 3k3hB1 ARG 367 HD3 0.02 0.16 0.02 -0.04 3.22 3.38 3k3hB1 HIS 368 H 0.15 0.58 -0.14 -0.55 8.41 8.46 3k3hB1 HIS 368 HA 0.01 0.09 0.30 -0.75 4.63 4.27 3k3hB1 HIS 368 HB2 0.03 0.02 0.19 -0.04 3.26 3.47 3k3hB1 HIS 368 HB3 0.03 -0.03 0.15 -0.04 3.20 3.30 3k3hB1 HIS 368 HD2 0.02 -0.02 -0.13 -0.04 6.97 6.79 3k3hB1 HIS 368 HE1 -0.04 0.04 -0.03 -0.04 7.75 7.68 3k3hB1 ALA 369 H 0.09 0.16 -0.13 -0.55 8.40 7.97 3k3hB1 ALA 369 HA -0.04 0.09 0.41 -0.75 4.34 4.05 3k3hB1 ALA 369 HB3 0.04 0.01 0.05 -0.04 1.41 1.47 3k3hB1 GLU 370 H 0.00 0.11 -0.21 -0.55 8.60 7.95 3k3hB1 GLU 370 HA -0.01 0.01 0.39 -0.75 4.29 3.93 3k3hB1 GLU 370 HB2 0.00 -0.02 0.11 -0.04 2.09 2.14 3k3hB1 GLU 370 HB3 0.00 0.13 0.17 -0.04 1.99 2.25 3k3hB1 GLU 370 HG2 -0.01 0.02 -0.37 -0.04 2.34 1.94 3k3hB1 GLU 370 HG3 -0.00 -0.03 -0.01 -0.04 2.34 2.25 3k3hB1 ILE 371 H -0.04 0.66 -0.04 -0.55 8.25 8.28 3k3hB1 ILE 371 HA -0.02 -0.02 0.39 -0.75 4.18 3.78 3k3hB1 ILE 371 HB -0.10 0.09 0.07 -0.04 1.89 1.91 3k3hB1 ILE 371 HG12 -0.02 -0.07 0.01 -0.04 1.49 1.36 3k3hB1 ILE 371 HG13 -0.02 0.06 0.06 -0.04 1.21 1.27 3k3hB1 ILE 371 HG23 -0.08 -0.00 -0.16 -0.04 0.93 0.65 3k3hB1 ILE 371 HD13 -0.01 -0.00 -0.03 -0.04 0.88 0.80 3k3hB1 MET 372 H -0.19 0.66 -0.06 -0.55 8.47 8.33 3k3hB1 MET 372 HA -0.01 -0.01 0.38 -0.75 4.52 4.13 3k3hB1 MET 372 HB2 -0.21 0.13 0.19 -0.04 2.15 2.22 3k3hB1 MET 372 HB3 -0.06 -0.05 -0.02 -0.04 2.03 1.86 3k3hB1 MET 372 HG2 -0.64 0.05 0.07 -0.04 2.63 2.07 3k3hB1 MET 372 HG3 -0.38 -0.01 -0.00 -0.04 2.56 2.13 3k3hB1 MET 372 HE3 0.06 0.01 -0.07 -0.04 2.10 2.06 3k3hB1 ASP 373 H -0.03 0.58 -0.22 -0.55 8.40 8.19 3k3hB1 ASP 373 HA -0.01 0.01 0.48 -0.75 4.63 4.36 3k3hB1 ASP 373 HB2 -0.01 0.13 0.20 -0.04 2.71 2.99 3k3hB1 ASP 373 HB3 -0.01 -0.06 -0.01 -0.04 2.70 2.57 3k3hB1 SER 374 H 0.00 0.58 0.05 -0.55 8.46 8.55 3k3hB1 SER 374 HA -0.01 -0.03 0.37 -0.75 4.49 4.06 3k3hB1 SER 374 HB2 0.02 0.14 0.17 -0.04 3.95 4.24 3k3hB1 SER 374 HB3 0.01 -0.08 0.02 -0.04 3.93 3.84 3k3hB1 PHE 375 H 0.14 0.62 -0.29 -0.55 8.34 8.25 3k3hB1 PHE 375 HA -0.05 -0.05 0.40 -0.75 4.62 4.17 3k3hB1 PHE 375 HB2 -0.05 0.02 0.03 -0.04 3.15 3.11 3k3hB1 PHE 375 HB3 -0.06 0.13 0.11 -0.04 3.06 3.19 3k3hB1 PHE 375 HD2 -0.02 -0.01 -0.09 -0.04 7.28 7.12 3k3hB1 PHE 375 HE2 -0.04 -0.03 -0.16 -0.04 7.38 7.11 3k3hB1 PHE 375 HZ -0.19 0.01 -0.11 -0.04 7.32 7.00 3k3hB1 LYS 376 H 0.02 0.77 0.06 -0.55 8.42 8.71 3k3hB1 LYS 376 HA -0.27 -0.01 0.38 -0.75 4.32 3.67 3k3hB1 LYS 376 HB2 -0.03 0.10 0.21 -0.04 1.87 2.11 3k3hB1 LYS 376 HB3 -0.06 -0.06 0.01 -0.04 1.79 1.65 3k3hB1 LYS 376 HG2 -0.05 -0.04 0.06 -0.04 1.46 1.38 3k3hB1 LYS 376 HG3 0.02 0.07 0.07 -0.04 1.46 1.58 3k3hB1 LYS 376 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 3k3hB1 LYS 376 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3k3hB1 LYS 376 HE2 0.01 0.01 -0.16 -0.04 2.99 2.81 3k3hB1 LYS 376 HE3 -0.00 0.00 -0.07 -0.04 2.99 2.88 3k3hB1 GLU 377 H -0.07 0.56 -0.43 -0.55 8.60 8.12 3k3hB1 GLU 377 HA -0.06 0.01 0.42 -0.75 4.29 3.90 3k3hB1 GLU 377 HB2 -0.04 0.18 0.11 -0.04 2.09 2.29 3k3hB1 GLU 377 HB3 -0.07 0.01 0.14 -0.04 1.99 2.03 3k3hB1 GLU 377 HG2 -0.04 -0.03 -0.04 -0.04 2.34 2.19 3k3hB1 GLU 377 HG3 -0.03 -0.02 0.00 -0.04 2.34 2.25 3k3hB1 LYS 378 H -0.15 0.58 0.09 -0.55 8.42 8.38 3k3hB1 LYS 378 HA -0.23 -0.02 0.30 -0.75 4.32 3.61 3k3hB1 LYS 378 HB2 -0.23 0.12 0.07 -0.04 1.87 1.78 3k3hB1 LYS 378 HB3 -1.20 -0.15 0.04 -0.04 1.79 0.44 3k3hB1 LYS 378 HG2 -0.15 0.56 0.19 -0.04 1.46 2.03 3k3hB1 LYS 378 HG3 -0.23 -0.08 -0.03 -0.04 1.46 1.07 3k3hB1 LYS 378 HD2 -0.56 -0.12 -0.03 -0.04 1.69 0.94 3k3hB1 LYS 378 HD3 -0.23 -0.01 -0.00 -0.04 1.68 1.40 3k3hB1 LYS 378 HE2 -0.08 0.07 0.02 -0.04 2.99 2.97 3k3hB1 LYS 378 HE3 -0.09 -0.03 -0.07 -0.04 2.99 2.76 3k3hB1 MET 379 H -0.28 0.53 -0.53 -0.55 8.47 7.64 3k3hB1 MET 379 HA -0.05 -0.10 0.33 -0.75 4.52 3.95 3k3hB1 MET 379 HB2 -0.68 0.10 0.05 -0.04 2.15 1.58 3k3hB1 MET 379 HB3 -0.26 0.20 0.05 -0.04 2.03 1.99 3k3hB1 MET 379 HG2 -0.31 -0.00 0.00 -0.04 2.63 2.28 3k3hB1 MET 379 HG3 -0.18 -0.01 -0.04 -0.04 2.56 2.29 3k3hB1 MET 379 HE3 -0.85 -0.02 -0.08 -0.04 2.10 1.10 3k3hB1 GLU 380 H -0.08 0.59 -0.26 -0.55 8.60 8.30 3k3hB1 GLU 380 HA -0.04 -0.02 0.38 -0.75 4.29 3.86 3k3hB1 GLU 380 HB2 -0.03 0.10 0.09 -0.04 2.09 2.21 3k3hB1 GLU 380 HB3 -0.02 -0.10 0.07 -0.04 1.99 1.90 3k3hB1 GLU 380 HG2 -0.04 -0.07 0.09 -0.04 2.34 2.28 3k3hB1 GLU 380 HG3 -0.06 0.24 0.22 -0.04 2.34 2.70 3k3hB1 ASN 381 H 0.03 0.41 -0.61 -0.55 8.53 7.82 3k3hB1 ASN 381 HA 0.03 0.09 0.53 -0.75 4.76 4.65 3k3hB1 ASN 381 HB2 0.01 -0.03 -0.31 -0.04 2.88 2.51 3k3hB1 ASN 381 HB3 0.03 -0.07 0.15 -0.04 2.79 2.85 3k3hB1 ASN 381 HD21 0.00 -0.08 0.06 -0.04 7.03 6.97 3k3hB1 ASN 381 HD22 0.00 0.10 0.06 -0.04 7.74 7.86 3k3hB1 PHE 382 H 0.16 0.27 0.05 -0.55 8.34 8.27 3k3hB1 PHE 382 HA 0.29 0.03 0.35 -0.75 4.62 4.53 3k3hB1 PHE 382 HB2 -0.12 0.10 0.11 -0.04 3.15 3.20 3k3hB1 PHE 382 HB3 -0.11 -0.00 0.00 -0.04 3.06 2.91 3k3hB1 PHE 382 HD2 -0.35 0.02 -0.20 -0.04 7.28 6.71 3k3hB1 PHE 382 HE2 -0.75 0.03 -0.12 -0.04 7.38 6.50 3k3hB1 PHE 382 HZ -0.11 -0.00 -0.25 -0.04 7.32 6.91 3k3hB1 ASP 383 H -1.09 0.11 0.09 -0.55 8.40 6.97 3k3hB1 ASP 383 HA -0.12 0.18 0.78 -0.75 4.63 4.71 3k3hB1 ASP 383 HB2 -0.28 0.27 -0.06 -0.04 2.71 2.60 3k3hB1 ASP 383 HB3 -0.77 -0.05 0.20 -0.04 2.70 2.04 3k3hB1 TYR 384 H 0.24 0.28 0.08 -0.55 8.29 8.34 3k3hB1 TYR 384 HA -0.07 0.05 0.35 -0.75 4.56 4.14 3k3hB1 TYR 384 HB2 -0.01 0.01 0.08 -0.04 3.06 3.09 3k3hB1 TYR 384 HB3 -0.03 0.10 0.17 -0.04 2.98 3.18 3k3hB1 TYR 384 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 3k3hB1 TYR 384 HE2 0.01 0.03 -0.02 -0.04 6.85 6.83 3k3hB1 SER 385 H -0.10 -0.04 -0.82 -0.55 8.46 6.95 3k3hB1 SER 385 HA -0.01 0.23 0.83 -0.75 4.49 4.78 3k3hB1 SER 385 HB2 -0.07 -0.01 -0.01 -0.04 3.95 3.81 3k3hB1 SER 385 HB3 -0.04 -0.01 0.08 -0.04 3.93 3.92 3k3hB1 ASN 386 H -0.27 0.58 0.08 -0.55 8.53 8.37 3k3hB1 ASN 386 HA -0.12 0.10 0.70 -0.75 4.76 4.67 3k3hB1 ASN 386 HB2 -0.47 0.07 0.18 -0.04 2.88 2.62 3k3hB1 ASN 386 HB3 -0.72 0.03 0.31 -0.04 2.79 2.37 3k3hB1 ASN 386 HD21 0.01 0.03 0.03 -0.04 7.03 7.06 3k3hB1 ASN 386 HD22 -0.35 0.11 0.06 -0.04 7.74 7.52 3k3hB1 GLU 387 H -0.03 0.24 0.19 -0.55 8.60 8.45 3k3hB1 GLU 387 HA 0.02 0.12 0.30 -0.75 4.29 3.98 3k3hB1 GLU 387 HB2 0.00 0.08 0.15 -0.04 2.09 2.28 3k3hB1 GLU 387 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 3k3hB1 GLU 387 HG2 0.02 -0.02 -0.02 -0.04 2.34 2.29 3k3hB1 GLU 387 HG3 0.03 0.02 0.05 -0.04 2.34 2.40 3k3hB1 GLU 388 H 0.04 0.09 -0.21 -0.55 8.60 7.98 3k3hB1 GLU 388 HA 0.04 0.12 0.51 -0.75 4.29 4.21 3k3hB1 GLU 388 HB2 0.11 0.01 0.02 -0.04 2.09 2.19 3k3hB1 GLU 388 HB3 0.03 0.06 0.02 -0.04 1.99 2.05 3k3hB1 GLU 388 HG2 0.02 0.03 -0.02 -0.04 2.34 2.33 3k3hB1 GLU 388 HG3 0.03 -0.05 0.04 -0.04 2.34 2.31 3k3hB1 HIS 389 H 0.20 0.14 -0.19 -0.55 8.41 8.01 3k3hB1 HIS 389 HA -0.02 0.08 0.43 -0.75 4.63 4.37 3k3hB1 HIS 389 HB2 -0.48 0.29 0.21 -0.04 3.26 3.23 3k3hB1 HIS 389 HB3 -1.26 -0.02 -0.03 -0.04 3.20 1.84 3k3hB1 HIS 389 HD2 -0.14 -0.20 0.02 -0.04 6.97 6.61 3k3hB1 HIS 389 HE1 -0.13 0.27 -0.02 -0.04 7.75 7.82 3k3hB1 MET 390 H 0.05 0.44 -0.15 -0.55 8.47 8.25 3k3hB1 MET 390 HA 0.31 0.04 0.32 -0.75 4.52 4.44 3k3hB1 MET 390 HB2 0.12 0.07 0.04 -0.04 2.15 2.34 3k3hB1 MET 390 HB3 0.29 -0.03 -0.02 -0.04 2.03 2.23 3k3hB1 MET 390 HG2 0.01 0.12 -0.08 -0.04 2.63 2.64 3k3hB1 MET 390 HG3 0.10 0.07 -0.05 -0.04 2.56 2.65 3k3hB1 MET 390 HE3 -0.22 0.03 -0.01 -0.04 2.10 1.86 3k3hB1 THR 391 H 0.09 0.37 -0.33 -0.55 8.28 7.87 3k3hB1 THR 391 HA 0.05 0.03 0.42 -0.75 4.39 4.14 3k3hB1 THR 391 HB 0.04 0.06 0.16 -0.04 4.32 4.54 3k3hB1 THR 391 HG23 0.01 -0.01 -0.13 -0.04 1.22 1.05 3k3hB1 LEU 392 H 0.08 0.55 -0.12 -0.55 8.37 8.33 3k3hB1 LEU 392 HA -0.00 0.02 0.40 -0.75 4.35 4.01 3k3hB1 LEU 392 HB2 0.18 0.15 0.17 -0.04 1.64 2.10 3k3hB1 LEU 392 HB3 0.22 -0.04 -0.04 -0.04 1.64 1.74 3k3hB1 LEU 392 HG 0.03 0.03 0.04 -0.04 1.64 1.71 3k3hB1 LEU 392 HD13 0.02 -0.02 -0.21 -0.04 0.93 0.67 3k3hB1 LEU 392 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 3k3hB1 LEU 393 H 0.21 0.61 -0.20 -0.55 8.37 8.45 3k3hB1 LEU 393 HA -0.27 0.02 0.37 -0.75 4.35 3.71 3k3hB1 LEU 393 HB2 0.46 0.02 0.02 -0.04 1.64 2.09 3k3hB1 LEU 393 HB3 0.38 0.10 0.11 -0.04 1.64 2.19 3k3hB1 LEU 393 HG 0.38 -0.01 -0.26 -0.04 1.64 1.70 3k3hB1 LEU 393 HD13 0.08 -0.01 0.00 -0.04 0.93 0.96 3k3hB1 LEU 393 HD23 0.24 -0.00 -0.07 -0.04 0.89 1.01 3k3hB1 LYS 394 H 0.08 0.62 -0.14 -0.55 8.42 8.43 3k3hB1 LYS 394 HA -0.13 -0.01 0.40 -0.75 4.32 3.83 3k3hB1 LYS 394 HB2 -0.04 0.10 0.12 -0.04 1.87 2.01 3k3hB1 LYS 394 HB3 -0.15 -0.05 0.01 -0.04 1.79 1.55 3k3hB1 LYS 394 HG2 -0.51 -0.06 -0.01 -0.04 1.46 0.84 3k3hB1 LYS 394 HG3 0.12 0.32 0.09 -0.04 1.46 1.94 3k3hB1 LYS 394 HD2 -0.20 -0.01 -0.02 -0.04 1.69 1.42 3k3hB1 LYS 394 HD3 -0.19 -0.10 -0.03 -0.04 1.68 1.32 3k3hB1 LYS 394 HE2 0.10 -0.03 -0.22 -0.04 2.99 2.79 3k3hB1 LYS 394 HE3 -0.01 0.06 -0.02 -0.04 2.99 2.98 3k3hB1 MET 395 H -0.07 0.55 -0.28 -0.55 8.47 8.13 3k3hB1 MET 395 HA -0.08 0.01 0.41 -0.75 4.52 4.11 3k3hB1 MET 395 HB2 -0.09 0.13 0.18 -0.04 2.15 2.33 3k3hB1 MET 395 HB3 -0.07 -0.04 -0.02 -0.04 2.03 1.85 3k3hB1 MET 395 HG2 -0.03 -0.01 -0.10 -0.04 2.63 2.45 3k3hB1 MET 395 HG3 -0.03 0.16 -0.01 -0.04 2.56 2.63 3k3hB1 MET 395 HE3 -0.02 -0.01 -0.04 -0.04 2.10 2.00 3k3hB1 ILE 396 H -0.27 0.62 -0.15 -0.55 8.25 7.90 3k3hB1 ILE 396 HA -0.25 0.01 0.39 -0.75 4.18 3.56 3k3hB1 ILE 396 HB -0.66 0.13 0.16 -0.04 1.89 1.47 3k3hB1 ILE 396 HG12 -0.62 0.15 -0.00 -0.04 1.49 0.97 3k3hB1 ILE 396 HG13 -2.14 -0.04 -0.07 -0.04 1.21 -1.08 3k3hB1 ILE 396 HG23 -0.42 -0.02 -0.18 -0.04 0.93 0.27 3k3hB1 ILE 396 HD13 -0.24 -0.01 -0.08 -0.04 0.88 0.50 3k3hB1 LEU 397 H -0.19 0.64 -0.13 -0.55 8.37 8.14 3k3hB1 LEU 397 HA -0.19 -0.01 0.36 -0.75 4.35 3.75 3k3hB1 LEU 397 HB2 -0.15 0.09 0.15 -0.04 1.64 1.68 3k3hB1 LEU 397 HB3 -0.16 -0.04 -0.05 -0.04 1.64 1.35 3k3hB1 LEU 397 HG -0.06 0.14 0.01 -0.04 1.64 1.69 3k3hB1 LEU 397 HD13 0.01 -0.02 -0.11 -0.04 0.93 0.76 3k3hB1 LEU 397 HD23 -0.12 -0.02 -0.04 -0.04 0.89 0.67 3k3hB1 ILE 398 H -0.14 0.58 -0.16 -0.55 8.25 7.98 3k3hB1 ILE 398 HA -0.15 0.03 0.43 -0.75 4.18 3.73 3k3hB1 ILE 398 HB -0.12 0.01 0.06 -0.04 1.89 1.79 3k3hB1 ILE 398 HG12 -0.20 -0.05 -0.06 -0.04 1.49 1.14 3k3hB1 ILE 398 HG13 -0.15 -0.02 -0.02 -0.04 1.21 0.99 3k3hB1 ILE 398 HG23 -0.08 0.04 -0.07 -0.04 0.93 0.78 3k3hB1 ILE 398 HD13 -0.06 0.04 -0.28 -0.04 0.88 0.54 3k3hB1 LYS 399 H -0.13 0.43 -0.38 -0.55 8.42 7.79 3k3hB1 LYS 399 HA -0.05 -0.01 0.37 -0.75 4.32 3.88 3k3hB1 LYS 399 HB2 -0.11 0.13 0.18 -0.04 1.87 2.03 3k3hB1 LYS 399 HB3 -0.01 -0.10 -0.04 -0.04 1.79 1.60 3k3hB1 LYS 399 HG2 0.02 -0.08 -0.04 -0.04 1.46 1.32 3k3hB1 LYS 399 HG3 -0.04 0.11 -0.07 -0.04 1.46 1.41 3k3hB1 LYS 399 HD2 -0.00 0.14 -0.05 -0.04 1.69 1.75 3k3hB1 LYS 399 HD3 -0.07 -0.04 -0.15 -0.04 1.68 1.38 3k3hB1 LYS 399 HE2 -0.04 -0.07 -0.03 -0.04 2.99 2.82 3k3hB1 LYS 399 HE3 0.05 0.01 -0.05 -0.04 2.99 2.96 3k3hB1 CYS 400 H -0.19 0.64 -0.14 -0.55 8.50 8.27 3k3hB1 CYS 400 HA -0.15 -0.01 0.29 -0.75 4.58 3.95 3k3hB1 CYS 400 HB2 -0.26 0.13 0.11 -0.04 2.97 2.91 3k3hB1 CYS 400 HB3 -0.36 -0.06 -0.09 -0.04 2.97 2.42 3k3hB1 CYS 401 H -0.11 0.51 -0.17 -0.55 8.50 8.18 3k3hB1 CYS 401 HA -0.02 -0.02 0.31 -0.75 4.58 4.09 3k3hB1 CYS 401 HB2 -0.15 0.09 0.11 -0.04 2.97 2.98 3k3hB1 CYS 401 HB3 -0.15 0.04 0.09 -0.04 2.97 2.91 3k3hB1 ASP 402 H -0.11 0.58 -0.24 -0.55 8.40 8.07 3k3hB1 ASP 402 HA -0.13 -0.01 0.39 -0.75 4.63 4.12 3k3hB1 ASP 402 HB2 -0.24 0.10 0.11 -0.04 2.71 2.64 3k3hB1 ASP 402 HB3 -0.03 0.10 0.13 -0.04 2.70 2.86 3k3hB1 ILE 403 H 0.06 0.50 -0.25 -0.55 8.25 8.01 3k3hB1 ILE 403 HA 0.11 0.12 0.91 -0.75 4.18 4.57 3k3hB1 ILE 403 HB 0.39 -0.12 0.18 -0.04 1.89 2.30 3k3hB1 ILE 403 HG12 0.09 0.41 0.06 -0.04 1.49 2.01 3k3hB1 ILE 403 HG13 0.18 -0.00 -0.15 -0.04 1.21 1.19 3k3hB1 ILE 403 HG23 0.15 -0.01 -0.08 -0.04 0.93 0.94 3k3hB1 ILE 403 HD13 0.06 -0.04 -0.06 -0.04 0.88 0.79 3k3hB1 SER 404 H 0.04 0.43 -0.35 -0.55 8.46 8.03 3k3hB1 SER 404 HA 0.11 0.07 0.51 -0.75 4.49 4.42 3k3hB1 SER 404 HB2 0.04 -0.11 0.10 -0.04 3.95 3.94 3k3hB1 SER 404 HB3 0.20 0.26 -0.03 -0.04 3.93 4.32 3k3hB1 ASN 405 H 0.00 0.15 -0.49 -0.55 8.53 7.65 3k3hB1 ASN 405 HA -0.07 0.08 0.31 -0.75 4.76 4.33 3k3hB1 ASN 405 HB2 0.06 -0.03 0.05 -0.04 2.88 2.92 3k3hB1 ASN 405 HB3 0.12 0.03 0.01 -0.04 2.79 2.91 3k3hB1 ASN 405 HD21 -0.30 0.03 0.03 -0.04 7.03 6.75 3k3hB1 ASN 405 HD22 0.07 -0.04 -0.00 -0.04 7.74 7.72 3k3hB1 GLU 406 H 0.11 0.15 -0.21 -0.55 8.60 8.10 3k3hB1 GLU 406 HA 0.13 0.06 0.36 -0.75 4.29 4.09 3k3hB1 GLU 406 HB2 0.10 0.03 0.01 -0.04 2.09 2.19 3k3hB1 GLU 406 HB3 0.12 0.00 0.12 -0.04 1.99 2.20 3k3hB1 GLU 406 HG2 0.17 -0.04 0.00 -0.04 2.34 2.43 3k3hB1 GLU 406 HG3 0.20 -0.01 0.02 -0.04 2.34 2.50 3k3hB1 VAL 407 H -0.02 0.58 -0.60 -0.55 8.24 7.65 3k3hB1 VAL 407 HA -0.14 0.05 0.57 -0.75 4.13 3.85 3k3hB1 VAL 407 HB -0.10 0.14 0.08 -0.04 2.12 2.21 3k3hB1 VAL 407 HG13 -0.18 -0.01 0.07 -0.04 0.97 0.80 3k3hB1 VAL 407 HG23 -0.45 -0.04 -0.03 -0.04 0.95 0.39 3k3hB1 ARG 408 H 0.04 0.33 -0.03 -0.55 8.46 8.24 3k3hB1 ARG 408 HA 0.05 0.20 0.54 -0.75 4.34 4.38 3k3hB1 ARG 408 HB2 0.15 0.02 0.07 -0.04 1.90 2.10 3k3hB1 ARG 408 HB3 0.14 -0.05 0.13 -0.04 1.80 1.98 3k3hB1 ARG 408 HG2 0.06 0.30 0.11 -0.04 1.67 2.10 3k3hB1 ARG 408 HG3 0.03 -0.02 0.06 -0.04 1.67 1.69 3k3hB1 ARG 408 HD2 0.10 -0.06 -0.00 -0.04 3.22 3.23 3k3hB1 ARG 408 HD3 0.14 -0.04 0.02 -0.04 3.22 3.30 3k3hB1 PRO 409 HA 0.05 0.07 0.44 -0.51 4.44 4.49 3k3hB1 PRO 409 HB2 0.08 -0.16 0.11 -0.04 2.28 2.28 3k3hB1 PRO 409 HB3 0.05 0.01 0.13 -0.04 2.02 2.18 3k3hB1 PRO 409 HG2 0.08 0.15 0.15 -0.04 2.03 2.37 3k3hB1 PRO 409 HG3 0.05 0.06 0.14 -0.04 2.03 2.24 3k3hB1 PRO 409 HD2 0.11 0.10 0.22 -0.04 3.68 4.08 3k3hB1 PRO 409 HD3 0.07 0.28 0.28 -0.04 3.65 4.25 3k3hB1 MET 410 H 0.04 0.19 0.18 -0.55 8.47 8.33 3k3hB1 MET 410 HA 0.06 0.10 0.35 -0.75 4.52 4.27 3k3hB1 MET 410 HB2 0.00 -0.03 0.12 -0.04 2.15 2.20 3k3hB1 MET 410 HB3 -0.02 0.01 0.04 -0.04 2.03 2.02 3k3hB1 MET 410 HG2 -0.04 0.03 0.06 -0.04 2.63 2.64 3k3hB1 MET 410 HG3 0.01 0.04 0.12 -0.04 2.56 2.69 3k3hB1 MET 410 HE3 -0.01 0.02 -0.09 -0.04 2.10 1.98 3k3hB1 GLU 411 H 0.04 0.06 -0.33 -0.55 8.60 7.83 3k3hB1 GLU 411 HA 0.00 0.08 0.42 -0.75 4.29 4.03 3k3hB1 GLU 411 HB2 0.04 -0.00 0.01 -0.04 2.09 2.10 3k3hB1 GLU 411 HB3 -0.01 0.03 0.01 -0.04 1.99 1.98 3k3hB1 GLU 411 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 3k3hB1 GLU 411 HG3 -0.01 0.00 -0.00 -0.04 2.34 2.29 3k3hB1 VAL 412 H 0.14 0.29 -0.17 -0.55 8.24 7.96 3k3hB1 VAL 412 HA 0.46 0.04 0.56 -0.75 4.13 4.43 3k3hB1 VAL 412 HB 0.23 0.15 0.06 -0.04 2.12 2.52 3k3hB1 VAL 412 HG13 0.35 0.00 0.02 -0.04 0.97 1.30 3k3hB1 VAL 412 HG23 0.18 -0.01 0.02 -0.04 0.95 1.10 3k3hB1 ALA 413 H 0.22 0.55 -0.15 -0.55 8.40 8.48 3k3hB1 ALA 413 HA 0.50 0.05 0.39 -0.75 4.34 4.53 3k3hB1 ALA 413 HB3 0.20 0.01 -0.12 -0.04 1.41 1.46 3k3hB1 GLU 414 H 0.16 0.50 -0.07 -0.55 8.60 8.64 3k3hB1 GLU 414 HA 0.21 -0.04 0.34 -0.75 4.29 4.05 3k3hB1 GLU 414 HB2 0.05 0.30 0.18 -0.04 2.09 2.57 3k3hB1 GLU 414 HB3 0.03 -0.05 -0.06 -0.04 1.99 1.88 3k3hB1 GLU 414 HG2 0.17 -0.08 0.05 -0.04 2.34 2.44 3k3hB1 GLU 414 HG3 0.03 0.04 0.07 -0.04 2.34 2.43 3k3hB1 PRO 415 HA -0.12 -0.01 0.46 -0.51 4.44 4.26 3k3hB1 PRO 415 HB2 -0.96 0.02 0.01 -0.04 2.28 1.30 3k3hB1 PRO 415 HB3 -0.52 0.00 0.10 -0.04 2.02 1.56 3k3hB1 PRO 415 HG2 -0.10 0.16 -0.02 -0.04 2.03 2.03 3k3hB1 PRO 415 HG3 -0.72 0.08 0.08 -0.04 2.03 1.42 3k3hB1 PRO 415 HD2 0.10 0.04 -0.60 -0.04 3.68 3.18 3k3hB1 PRO 415 HD3 -0.11 0.11 0.05 -0.04 3.65 3.65 3k3hB1 TRP 416 H 0.40 0.48 -0.41 -0.55 7.97 7.89 3k3hB1 TRP 416 HA 0.33 0.06 0.49 -0.75 4.62 4.74 3k3hB1 TRP 416 HB2 0.22 0.30 0.16 -0.04 3.23 3.86 3k3hB1 TRP 416 HB3 0.28 -0.08 0.02 -0.04 3.23 3.40 3k3hB1 TRP 416 HD1 0.26 0.17 0.09 -0.04 7.22 7.69 3k3hB1 TRP 416 HE1 -0.40 -0.04 -0.02 -0.04 10.20 9.70 3k3hB1 TRP 416 HE3 -0.18 -0.10 0.11 -0.04 7.59 7.38 3k3hB1 TRP 416 HZ2 -0.73 0.02 -0.13 -0.04 7.44 6.55 3k3hB1 TRP 416 HZ3 -0.54 0.10 0.13 -0.04 7.13 6.79 3k3hB1 TRP 416 HH2 -0.39 -0.18 -0.23 -0.04 7.19 6.35 3k3hB1 VAL 417 H 0.26 0.49 -0.09 -0.55 8.24 8.36 3k3hB1 VAL 417 HA 0.04 0.02 0.43 -0.75 4.13 3.87 3k3hB1 VAL 417 HB 0.10 0.15 0.14 -0.04 2.12 2.47 3k3hB1 VAL 417 HG13 -0.04 -0.03 -0.03 -0.04 0.97 0.84 3k3hB1 VAL 417 HG23 0.12 0.03 0.05 -0.04 0.95 1.11 3k3hB1 ASP 418 H 0.06 0.33 -0.22 -0.55 8.40 8.03 3k3hB1 ASP 418 HA -0.01 0.01 0.46 -0.75 4.63 4.34 3k3hB1 ASP 418 HB2 -0.04 0.18 0.10 -0.04 2.71 2.91 3k3hB1 ASP 418 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.69 3k3hB1 CYS 419 H 0.11 0.39 -0.24 -0.55 8.50 8.21 3k3hB1 CYS 419 HA 0.05 0.04 0.45 -0.75 4.58 4.36 3k3hB1 CYS 419 HB2 0.45 0.07 0.18 -0.04 2.97 3.63 3k3hB1 CYS 419 HB3 0.23 0.19 -0.21 -0.04 2.97 3.14 3k3hB1 LEU 420 H 0.11 0.61 -0.12 -0.55 8.37 8.42 3k3hB1 LEU 420 HA -0.39 -0.04 0.44 -0.75 4.35 3.60 3k3hB1 LEU 420 HB2 -0.65 0.09 0.13 -0.04 1.64 1.17 3k3hB1 LEU 420 HB3 -0.42 0.10 0.17 -0.04 1.64 1.45 3k3hB1 LEU 420 HG -1.42 -0.04 -0.12 -0.04 1.64 0.02 3k3hB1 LEU 420 HD13 -1.36 -0.02 0.04 -0.04 0.93 -0.46 3k3hB1 LEU 420 HD23 -0.68 0.01 -0.01 -0.04 0.89 0.17 3k3hB1 LEU 421 H -0.24 0.66 -0.02 -0.55 8.37 8.22 3k3hB1 LEU 421 HA -0.51 0.01 0.46 -0.75 4.35 3.56 3k3hB1 LEU 421 HB2 -0.18 0.07 0.16 -0.04 1.64 1.65 3k3hB1 LEU 421 HB3 -0.67 -0.02 0.02 -0.04 1.64 0.92 3k3hB1 LEU 421 HG -0.18 0.12 0.09 -0.04 1.64 1.62 3k3hB1 LEU 421 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.82 3k3hB1 LEU 421 HD23 -0.15 -0.02 -0.01 -0.04 0.89 0.66 3k3hB1 GLU 422 H -0.13 0.54 -0.35 -0.55 8.60 8.11 3k3hB1 GLU 422 HA 0.08 -0.01 0.41 -0.75 4.29 4.02 3k3hB1 GLU 422 HB2 0.01 0.19 0.21 -0.04 2.09 2.47 3k3hB1 GLU 422 HB3 0.00 0.13 0.20 -0.04 1.99 2.28 3k3hB1 GLU 422 HG2 0.04 -0.03 -0.06 -0.04 2.34 2.25 3k3hB1 GLU 422 HG3 0.07 -0.04 0.08 -0.04 2.34 2.41 3k3hB1 GLU 423 H -0.11 0.42 -0.22 -0.55 8.60 8.15 3k3hB1 GLU 423 HA -0.03 0.06 0.58 -0.75 4.29 4.15 3k3hB1 GLU 423 HB2 -0.00 -0.01 0.21 -0.04 2.09 2.25 3k3hB1 GLU 423 HB3 -0.11 0.10 0.20 -0.04 1.99 2.13 3k3hB1 GLU 423 HG2 -0.00 0.16 0.06 -0.04 2.34 2.51 3k3hB1 GLU 423 HG3 -0.03 0.03 0.19 -0.04 2.34 2.49 3k3hB1 TYR 424 H -0.15 0.61 0.01 -0.55 8.29 8.21 3k3hB1 TYR 424 HA -0.08 -0.05 0.50 -0.75 4.56 4.18 3k3hB1 TYR 424 HB2 -0.36 0.11 0.26 -0.04 3.06 3.03 3k3hB1 TYR 424 HB3 -0.15 -0.05 0.07 -0.04 2.98 2.81 3k3hB1 TYR 424 HD2 -0.02 0.04 -0.03 -0.04 7.15 7.10 3k3hB1 TYR 424 HE2 0.00 -0.04 -0.03 -0.04 6.85 6.74 3k3hB1 PHE 425 H -0.13 0.77 -0.02 -0.55 8.34 8.40 3k3hB1 PHE 425 HA 0.04 0.08 0.55 -0.75 4.62 4.54 3k3hB1 PHE 425 HB2 0.03 0.13 0.16 -0.04 3.15 3.43 3k3hB1 PHE 425 HB3 0.03 -0.07 0.10 -0.04 3.06 3.07 3k3hB1 PHE 425 HD2 0.03 0.10 0.00 -0.04 7.28 7.38 3k3hB1 PHE 425 HE2 0.04 -0.04 -0.26 -0.04 7.38 7.08 3k3hB1 PHE 425 HZ 0.04 0.05 -0.05 -0.04 7.32 7.32 3k3hB1 MET 426 H 0.11 0.38 -0.31 -0.55 8.47 8.11 3k3hB1 MET 426 HA 0.10 -0.00 0.46 -0.75 4.52 4.32 3k3hB1 MET 426 HB2 0.03 0.12 0.26 -0.04 2.15 2.52 3k3hB1 MET 426 HB3 -0.10 0.20 0.21 -0.04 2.03 2.29 3k3hB1 MET 426 HG2 0.10 -0.03 0.00 -0.04 2.63 2.66 3k3hB1 MET 426 HG3 0.08 -0.04 0.12 -0.04 2.56 2.67 3k3hB1 MET 426 HE3 0.04 0.00 0.05 -0.04 2.10 2.15 3k3hB1 GLN 427 H 0.03 0.35 -0.25 -0.55 8.47 8.06 3k3hB1 GLN 427 HA 0.28 0.04 0.50 -0.75 4.36 4.42 3k3hB1 GLN 427 HB2 -0.07 0.10 0.24 -0.04 2.15 2.38 3k3hB1 GLN 427 HB3 0.03 0.15 0.29 -0.04 2.02 2.45 3k3hB1 GLN 427 HG2 0.11 0.03 -0.14 -0.04 2.40 2.36 3k3hB1 GLN 427 HG3 0.22 -0.00 0.07 -0.04 2.39 2.64 3k3hB1 GLN 427 HE21 0.05 -0.16 0.01 -0.04 6.97 6.83 3k3hB1 GLN 427 HE22 0.09 0.13 -0.03 -0.04 7.69 7.84 3k3hB1 SER 428 H 0.09 0.65 0.16 -0.55 8.46 8.82 3k3hB1 SER 428 HA 0.05 -0.01 0.41 -0.75 4.49 4.18 3k3hB1 SER 428 HB2 0.05 -0.09 0.00 -0.04 3.95 3.87 3k3hB1 SER 428 HB3 0.04 -0.06 0.07 -0.04 3.93 3.94 3k3hB1 ASP 429 H 0.10 0.72 -0.11 -0.55 8.40 8.56 3k3hB1 ASP 429 HA 0.04 -0.01 0.45 -0.75 4.63 4.36 3k3hB1 ASP 429 HB2 0.07 0.11 0.18 -0.04 2.71 3.03 3k3hB1 ASP 429 HB3 0.04 -0.04 0.04 -0.04 2.70 2.70 3k3hB1 ARG 430 H 0.09 0.48 -0.12 -0.55 8.46 8.36 3k3hB1 ARG 430 HA 0.04 -0.01 0.41 -0.75 4.34 4.03 3k3hB1 ARG 430 HB2 0.07 0.06 0.19 -0.04 1.90 2.18 3k3hB1 ARG 430 HB3 0.04 0.11 0.22 -0.04 1.80 2.12 3k3hB1 ARG 430 HG2 -0.00 -0.01 -0.17 -0.04 1.67 1.44 3k3hB1 ARG 430 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.64 3k3hB1 ARG 430 HD2 -0.27 0.01 0.01 -0.04 3.22 2.94 3k3hB1 ARG 430 HD3 -0.84 -0.03 -0.02 -0.04 3.22 2.29 3k3hB1 GLU 431 H 0.08 0.61 -0.16 -0.55 8.60 8.59 3k3hB1 GLU 431 HA 0.14 -0.02 0.40 -0.75 4.29 4.06 3k3hB1 GLU 431 HB2 0.07 0.00 0.10 -0.04 2.09 2.22 3k3hB1 GLU 431 HB3 0.08 0.20 -0.16 -0.04 1.99 2.06 3k3hB1 GLU 431 HG2 0.35 -0.07 -0.04 -0.04 2.34 2.54 3k3hB1 GLU 431 HG3 0.18 0.22 0.01 -0.04 2.34 2.70 3k3hB1 LYS 432 H 0.04 0.68 -0.05 -0.55 8.42 8.55 3k3hB1 LYS 432 HA 0.02 0.02 0.38 -0.75 4.32 3.99 3k3hB1 LYS 432 HB2 0.02 0.12 0.24 -0.04 1.87 2.20 3k3hB1 LYS 432 HB3 0.01 -0.06 0.02 -0.04 1.79 1.72 3k3hB1 LYS 432 HG2 0.01 -0.06 0.03 -0.04 1.46 1.40 3k3hB1 LYS 432 HG3 0.02 0.13 0.08 -0.04 1.46 1.64 3k3hB1 LYS 432 HD2 0.01 -0.01 -0.06 -0.04 1.69 1.59 3k3hB1 LYS 432 HD3 0.00 -0.02 0.00 -0.04 1.68 1.62 3k3hB1 LYS 432 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 3k3hB1 LYS 432 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.88 3k3hB1 SER 433 H 0.03 0.67 -0.12 -0.55 8.46 8.50 3k3hB1 SER 433 HA 0.02 -0.02 0.42 -0.75 4.49 4.16 3k3hB1 SER 433 HB2 0.02 -0.05 0.10 -0.04 3.95 3.99 3k3hB1 SER 433 HB3 0.03 0.10 0.21 -0.04 3.93 4.24 3k3hB1 GLU 434 H 0.05 0.60 -0.08 -0.55 8.60 8.62 3k3hB1 GLU 434 HA 0.02 0.05 0.56 -0.75 4.29 4.17 3k3hB1 GLU 434 HB2 0.07 -0.03 0.06 -0.04 2.09 2.15 3k3hB1 GLU 434 HB3 0.03 -0.05 0.14 -0.04 1.99 2.07 3k3hB1 GLU 434 HG2 0.03 -0.08 0.00 -0.04 2.34 2.26 3k3hB1 GLU 434 HG3 0.06 0.51 0.17 -0.04 2.34 3.04 3k3hB1 GLY 435 H 0.02 0.33 -0.58 -0.55 8.43 7.66 3k3hB1 GLY 435 HA2 0.01 0.00 0.28 -0.51 4.01 3.80 3k3hB1 GLY 435 HA3 0.01 -0.01 0.46 -0.51 4.01 3.96 3k3hB1 LEU 436 H 0.03 0.57 -0.02 -0.55 8.37 8.40 3k3hB1 LEU 436 HA -0.00 0.16 0.73 -0.75 4.35 4.49 3k3hB1 LEU 436 HB2 0.07 -0.10 0.03 -0.04 1.64 1.60 3k3hB1 LEU 436 HB3 0.00 -0.03 -0.02 -0.04 1.64 1.55 3k3hB1 LEU 436 HG 0.01 0.07 -0.24 -0.04 1.64 1.43 3k3hB1 LEU 436 HD13 -0.08 -0.04 -0.10 -0.04 0.93 0.67 3k3hB1 LEU 436 HD23 -0.05 0.02 -0.10 -0.04 0.89 0.72 3k3hB1 PRO 437 HA -0.00 0.03 0.34 -0.51 4.44 4.30 3k3hB1 PRO 437 HB2 -0.01 -0.03 -0.09 -0.04 2.28 2.10 3k3hB1 PRO 437 HB3 -0.01 0.04 0.07 -0.04 2.02 2.09 3k3hB1 PRO 437 HG2 -0.01 -0.05 0.00 -0.04 2.03 1.93 3k3hB1 PRO 437 HG3 -0.01 0.04 0.05 -0.04 2.03 2.06 3k3hB1 PRO 437 HD2 -0.02 0.10 0.19 -0.04 3.68 3.91 3k3hB1 PRO 437 HD3 -0.01 0.19 0.18 -0.04 3.65 3.96 3k3hB1 VAL 438 H -0.02 0.18 0.11 -0.55 8.24 7.96 3k3hB1 VAL 438 HA -0.04 0.13 0.89 -0.75 4.13 4.35 3k3hB1 VAL 438 HB -0.02 -0.02 0.04 -0.04 2.12 2.07 3k3hB1 VAL 438 HG13 -0.04 0.00 -0.18 -0.04 0.97 0.71 3k3hB1 VAL 438 HG23 0.01 0.05 -0.13 -0.04 0.95 0.84 3k3hB1 ALA 439 H -0.21 0.11 0.06 -0.55 8.40 7.82 3k3hB1 ALA 439 HA -0.16 0.19 0.52 -0.75 4.34 4.14 3k3hB1 ALA 439 HB3 -0.68 -0.01 0.04 -0.04 1.41 0.73 3k3hB1 PRO 440 HA -0.03 0.12 0.40 -0.51 4.44 4.42 3k3hB1 PRO 440 HB2 0.09 -0.02 0.07 -0.04 2.28 2.38 3k3hB1 PRO 440 HB3 0.04 0.09 0.06 -0.04 2.02 2.17 3k3hB1 PRO 440 HG2 0.04 0.06 0.09 -0.04 2.03 2.17 3k3hB1 PRO 440 HG3 0.00 0.11 0.09 -0.04 2.03 2.20 3k3hB1 PRO 440 HD2 0.01 0.05 0.20 -0.04 3.68 3.89 3k3hB1 PRO 440 HD3 -0.05 0.23 0.27 -0.04 3.65 4.06 3k3hB1 PHE 441 H -0.02 0.13 -0.18 -0.55 8.34 7.72 3k3hB1 PHE 441 HA 0.05 0.11 0.32 -0.75 4.62 4.34 3k3hB1 PHE 441 HB2 0.02 0.02 0.09 -0.04 3.15 3.24 3k3hB1 PHE 441 HB3 0.02 0.02 0.05 -0.04 3.06 3.11 3k3hB1 PHE 441 HD2 -0.07 0.03 -0.12 -0.04 7.28 7.07 3k3hB1 PHE 441 HE2 -0.39 0.01 -0.04 -0.04 7.38 6.91 3k3hB1 PHE 441 HZ -0.14 -0.04 -0.03 -0.04 7.32 7.07 3k3hB1 MET 442 H -0.32 0.40 -0.76 -0.55 8.47 7.25 3k3hB1 MET 442 HA 0.05 0.18 0.82 -0.75 4.52 4.82 3k3hB1 MET 442 HB2 -0.32 0.07 0.02 -0.04 2.15 1.88 3k3hB1 MET 442 HB3 -0.08 0.03 0.09 -0.04 2.03 2.04 3k3hB1 MET 442 HG2 -0.58 0.06 -0.09 -0.04 2.63 1.98 3k3hB1 MET 442 HG3 -1.17 -0.10 -0.17 -0.04 2.56 1.08 3k3hB1 MET 442 HE3 -0.58 -0.03 0.01 -0.04 2.10 1.46 3k3hB1 ASP 443 H 0.04 0.48 -0.09 -0.55 8.40 8.28 3k3hB1 ASP 443 HA 0.08 0.10 0.75 -0.75 4.63 4.80 3k3hB1 ASP 443 HB2 -0.00 0.07 -0.01 -0.04 2.71 2.72 3k3hB1 ASP 443 HB3 0.03 0.05 0.16 -0.04 2.70 2.90 3k3hB1 ARG 444 H -0.09 0.23 0.16 -0.55 8.46 8.21 3k3hB1 ARG 444 HA -0.22 0.08 0.32 -0.75 4.34 3.77 3k3hB1 ARG 444 HB2 -0.22 -0.02 0.08 -0.04 1.90 1.69 3k3hB1 ARG 444 HB3 -0.38 0.04 0.05 -0.04 1.80 1.47 3k3hB1 ARG 444 HG2 -1.60 0.02 0.08 -0.04 1.67 0.13 3k3hB1 ARG 444 HG3 -0.61 0.00 0.17 -0.04 1.67 1.19 3k3hB1 ARG 444 HD2 -0.21 -0.01 0.05 -0.04 3.22 3.02 3k3hB1 ARG 444 HD3 -0.30 0.02 0.03 -0.04 3.22 2.92 3k3hB1 ASP 445 H -0.04 0.02 -0.38 -0.55 8.40 7.46 3k3hB1 ASP 445 HA -0.01 0.15 0.46 -0.75 4.63 4.47 3k3hB1 ASP 445 HB2 -0.01 0.00 -0.01 -0.04 2.71 2.66 3k3hB1 ASP 445 HB3 -0.01 0.04 0.14 -0.04 2.70 2.83 3k3hB1 LYS 446 H 0.06 0.44 -0.41 -0.55 8.42 7.95 3k3hB1 LYS 446 HA 0.04 0.15 0.80 -0.75 4.32 4.56 3k3hB1 LYS 446 HB2 0.06 0.15 0.07 -0.04 1.87 2.11 3k3hB1 LYS 446 HB3 0.05 -0.08 0.02 -0.04 1.79 1.74 3k3hB1 LYS 446 HG2 0.02 0.16 -0.22 -0.04 1.46 1.38 3k3hB1 LYS 446 HG3 0.02 -0.15 -0.42 -0.04 1.46 0.87 3k3hB1 LYS 446 HD2 0.02 -0.04 0.02 -0.04 1.69 1.65 3k3hB1 LYS 446 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 3k3hB1 LYS 446 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 3k3hB1 LYS 446 HE3 0.01 -0.03 -0.07 -0.04 2.99 2.85 3k3hB1 VAL 447 H 0.13 0.40 0.09 -0.55 8.24 8.32 3k3hB1 VAL 447 HA 0.11 0.06 0.68 -0.75 4.13 4.23 3k3hB1 VAL 447 HB 0.18 -0.02 -0.02 -0.04 2.12 2.22 3k3hB1 VAL 447 HG13 0.31 0.04 -0.19 -0.04 0.97 1.08 3k3hB1 VAL 447 HG23 0.13 -0.01 -0.14 -0.04 0.95 0.88 3k3hB1 THR 448 H 0.08 0.17 0.19 -0.55 8.28 8.17 3k3hB1 THR 448 HA 0.09 0.24 0.85 -0.75 4.39 4.82 3k3hB1 THR 448 HB 0.07 0.05 0.09 -0.04 4.32 4.48 3k3hB1 THR 448 HG23 0.06 0.09 -0.14 -0.04 1.22 1.18 3k3hB1 LYS 449 H 0.08 0.25 0.10 -0.55 8.42 8.30 3k3hB1 LYS 449 HA 0.00 0.06 0.33 -0.75 4.32 3.96 3k3hB1 LYS 449 HB2 0.10 -0.01 0.13 -0.04 1.87 2.05 3k3hB1 LYS 449 HB3 0.10 0.05 -0.01 -0.04 1.79 1.89 3k3hB1 LYS 449 HG2 0.04 0.01 0.00 -0.04 1.46 1.46 3k3hB1 LYS 449 HG3 0.08 0.03 0.06 -0.04 1.46 1.58 3k3hB1 LYS 449 HD2 0.06 0.02 -0.03 -0.04 1.69 1.70 3k3hB1 LYS 449 HD3 0.08 0.02 0.01 -0.04 1.68 1.76 3k3hB1 LYS 449 HE2 0.19 -0.01 -0.02 -0.04 2.99 3.11 3k3hB1 LYS 449 HE3 0.10 -0.04 -0.02 -0.04 2.99 2.98 3k3hB1 ALA 450 H 0.09 0.09 -0.23 -0.55 8.40 7.80 3k3hB1 ALA 450 HA 0.13 0.08 0.37 -0.75 4.34 4.17 3k3hB1 ALA 450 HB3 0.13 0.04 0.01 -0.04 1.41 1.55 3k3hB1 THR 451 H 0.05 0.09 -0.03 -0.55 8.28 7.85 3k3hB1 THR 451 HA 0.05 0.05 0.37 -0.75 4.39 4.11 3k3hB1 THR 451 HB 0.06 0.03 0.05 -0.04 4.32 4.42 3k3hB1 THR 451 HG23 0.06 0.01 0.08 -0.04 1.22 1.32 3k3hB1 ALA 452 H 0.02 0.53 -0.19 -0.55 8.40 8.20 3k3hB1 ALA 452 HA 0.04 0.01 0.42 -0.75 4.34 4.06 3k3hB1 ALA 452 HB3 -0.01 0.01 0.06 -0.04 1.41 1.43 3k3hB1 GLN 453 H -0.19 0.65 0.06 -0.55 8.47 8.44 3k3hB1 GLN 453 HA -0.04 -0.05 0.43 -0.75 4.36 3.95 3k3hB1 GLN 453 HB2 -1.07 0.14 0.15 -0.04 2.15 1.34 3k3hB1 GLN 453 HB3 -0.62 -0.04 0.07 -0.04 2.02 1.39 3k3hB1 GLN 453 HG2 -0.31 0.08 0.13 -0.04 2.40 2.27 3k3hB1 GLN 453 HG3 -0.52 -0.02 0.04 -0.04 2.39 1.85 3k3hB1 GLN 453 HE21 -0.08 -0.00 -0.01 -0.04 6.97 6.84 3k3hB1 GLN 453 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 3k3hB1 ILE 454 H -0.05 0.50 -0.33 -0.55 8.25 7.83 3k3hB1 ILE 454 HA 0.04 0.04 0.45 -0.75 4.18 3.95 3k3hB1 ILE 454 HB 0.05 0.12 0.17 -0.04 1.89 2.18 3k3hB1 ILE 454 HG12 0.11 -0.02 -0.13 -0.04 1.49 1.40 3k3hB1 ILE 454 HG13 0.08 0.21 -0.08 -0.04 1.21 1.38 3k3hB1 ILE 454 HG23 0.02 -0.02 -0.13 -0.04 0.93 0.76 3k3hB1 ILE 454 HD13 0.08 0.01 -0.13 -0.04 0.88 0.79 3k3hB1 GLY 455 H 0.08 0.47 0.02 -0.55 8.43 8.45 3k3hB1 GLY 455 HA2 0.11 0.02 0.43 -0.51 4.01 4.06 3k3hB1 GLY 455 HA3 0.23 0.08 0.33 -0.51 4.01 4.14 3k3hB1 PHE 456 H 0.18 0.51 -0.12 -0.55 8.34 8.36 3k3hB1 PHE 456 HA 0.01 0.02 0.43 -0.75 4.62 4.33 3k3hB1 PHE 456 HB2 -0.06 0.05 0.08 -0.04 3.15 3.17 3k3hB1 PHE 456 HB3 -0.07 0.05 0.13 -0.04 3.06 3.13 3k3hB1 PHE 456 HD2 -0.06 0.01 -0.02 -0.04 7.28 7.17 3k3hB1 PHE 456 HE2 -0.06 0.05 0.02 -0.04 7.38 7.35 3k3hB1 PHE 456 HZ -0.04 0.06 0.03 -0.04 7.32 7.32 3k3hB1 ILE 457 H 0.07 0.64 -0.11 -0.55 8.25 8.30 3k3hB1 ILE 457 HA -0.11 -0.05 0.51 -0.75 4.18 3.79 3k3hB1 ILE 457 HB 0.03 0.18 0.28 -0.04 1.89 2.33 3k3hB1 ILE 457 HG12 0.10 -0.06 0.07 -0.04 1.49 1.55 3k3hB1 ILE 457 HG13 0.13 0.02 0.15 -0.04 1.21 1.46 3k3hB1 ILE 457 HG23 0.04 -0.03 -0.10 -0.04 0.93 0.81 3k3hB1 ILE 457 HD13 0.21 -0.02 -0.15 -0.04 0.88 0.88 3k3hB1 LYS 458 H -0.15 0.67 0.03 -0.55 8.42 8.42 3k3hB1 LYS 458 HA -0.17 0.02 0.44 -0.75 4.32 3.86 3k3hB1 LYS 458 HB2 -0.65 0.08 0.16 -0.04 1.87 1.41 3k3hB1 LYS 458 HB3 -0.93 -0.03 -0.03 -0.04 1.79 0.76 3k3hB1 LYS 458 HG2 -0.17 -0.03 0.04 -0.04 1.46 1.25 3k3hB1 LYS 458 HG3 -0.12 -0.01 0.09 -0.04 1.46 1.38 3k3hB1 LYS 458 HD2 -0.08 -0.05 -0.02 -0.04 1.69 1.51 3k3hB1 LYS 458 HD3 -0.15 0.01 -0.09 -0.04 1.68 1.41 3k3hB1 LYS 458 HE2 -0.55 0.02 -0.04 -0.04 2.99 2.38 3k3hB1 LYS 458 HE3 -0.18 -0.01 -0.02 -0.04 2.99 2.74 3k3hB1 PHE 459 H -0.17 0.55 -0.09 -0.55 8.34 8.07 3k3hB1 PHE 459 HA 0.01 0.20 0.95 -0.75 4.62 5.03 3k3hB1 PHE 459 HB2 -0.01 0.09 0.08 -0.04 3.15 3.26 3k3hB1 PHE 459 HB3 0.01 -0.05 0.07 -0.04 3.06 3.05 3k3hB1 PHE 459 HD2 0.02 0.05 0.03 -0.04 7.28 7.33 3k3hB1 PHE 459 HE2 0.03 -0.02 -0.03 -0.04 7.38 7.32 3k3hB1 PHE 459 HZ 0.02 -0.01 -0.03 -0.04 7.32 7.26 3k3hB1 VAL 460 H -0.15 0.37 -0.03 -0.55 8.24 7.88 3k3hB1 VAL 460 HA -0.05 0.17 0.97 -0.75 4.13 4.47 3k3hB1 VAL 460 HB -0.96 0.14 0.29 -0.04 2.12 1.54 3k3hB1 VAL 460 HG13 -0.53 -0.02 -0.08 -0.04 0.97 0.31 3k3hB1 VAL 460 HG23 -0.09 -0.02 -0.03 -0.04 0.95 0.77 3k3hB1 LEU 461 H -0.49 0.49 0.26 -0.55 8.37 8.08 3k3hB1 LEU 461 HA -0.01 0.03 0.37 -0.75 4.35 3.98 3k3hB1 LEU 461 HB2 -0.20 0.01 0.29 -0.04 1.64 1.70 3k3hB1 LEU 461 HB3 -0.05 0.01 -0.02 -0.04 1.64 1.54 3k3hB1 LEU 461 HG -0.40 -0.03 0.03 -0.04 1.64 1.19 3k3hB1 LEU 461 HD13 0.11 -0.01 -0.01 -0.04 0.93 0.98 3k3hB1 LEU 461 HD23 0.16 0.06 -0.05 -0.04 0.89 1.02 3k3hB1 ILE 462 H -0.03 0.71 0.13 -0.55 8.25 8.51 3k3hB1 ILE 462 HA 0.07 -0.04 0.35 -0.75 4.18 3.81 3k3hB1 ILE 462 HB 0.05 0.20 0.12 -0.04 1.89 2.21 3k3hB1 ILE 462 HG12 0.05 -0.07 -0.04 -0.04 1.49 1.39 3k3hB1 ILE 462 HG13 0.03 0.08 0.01 -0.04 1.21 1.29 3k3hB1 ILE 462 HG23 0.25 -0.03 -0.15 -0.04 0.93 0.95 3k3hB1 ILE 462 HD13 0.26 -0.01 -0.12 -0.04 0.88 0.97 3k3hB1 PRO 463 HA 0.10 0.01 0.38 -0.51 4.44 4.42 3k3hB1 PRO 463 HB2 0.10 0.10 -0.05 -0.04 2.28 2.39 3k3hB1 PRO 463 HB3 0.10 -0.03 0.03 -0.04 2.02 2.07 3k3hB1 PRO 463 HG2 0.11 0.15 -0.07 -0.04 2.03 2.18 3k3hB1 PRO 463 HG3 0.09 0.00 0.03 -0.04 2.03 2.11 3k3hB1 PRO 463 HD2 0.03 0.05 -0.91 -0.04 3.68 2.81 3k3hB1 PRO 463 HD3 0.02 0.21 -0.16 -0.04 3.65 3.68 3k3hB1 MET 464 H 0.09 0.50 -0.26 -0.55 8.47 8.26 3k3hB1 MET 464 HA 0.05 -0.01 0.41 -0.75 4.52 4.21 3k3hB1 MET 464 HB2 0.11 0.04 0.10 -0.04 2.15 2.36 3k3hB1 MET 464 HB3 0.04 0.15 0.15 -0.04 2.03 2.33 3k3hB1 MET 464 HG2 -0.35 -0.02 -0.23 -0.04 2.63 1.99 3k3hB1 MET 464 HG3 -0.11 -0.07 -0.01 -0.04 2.56 2.33 3k3hB1 MET 464 HE3 -0.04 0.02 -0.20 -0.04 2.10 1.84 3k3hB1 PHE 465 H 0.28 0.62 -0.04 -0.55 8.34 8.65 3k3hB1 PHE 465 HA 0.01 0.00 0.39 -0.75 4.62 4.27 3k3hB1 PHE 465 HB2 -0.06 0.12 0.02 -0.04 3.15 3.19 3k3hB1 PHE 465 HB3 -0.06 -0.10 -0.07 -0.04 3.06 2.79 3k3hB1 PHE 465 HD2 -0.05 0.11 -0.03 -0.04 7.28 7.27 3k3hB1 PHE 465 HE2 -0.05 0.01 -0.08 -0.04 7.38 7.22 3k3hB1 PHE 465 HZ -0.05 0.07 -0.13 -0.04 7.32 7.16 3k3hB1 GLU 466 H 0.14 0.47 -0.47 -0.55 8.60 8.19 3k3hB1 GLU 466 HA 0.12 -0.03 0.44 -0.75 4.29 4.06 3k3hB1 GLU 466 HB2 0.11 0.22 0.19 -0.04 2.09 2.57 3k3hB1 GLU 466 HB3 0.10 -0.06 -0.04 -0.04 1.99 1.96 3k3hB1 GLU 466 HG2 0.20 -0.09 0.00 -0.04 2.34 2.41 3k3hB1 GLU 466 HG3 0.18 0.12 -0.01 -0.04 2.34 2.59 3k3hB1 THR 467 H 0.09 0.50 -0.09 -0.55 8.28 8.23 3k3hB1 THR 467 HA 0.02 0.03 0.34 -0.75 4.39 4.03 3k3hB1 THR 467 HB 0.25 0.07 0.04 -0.04 4.32 4.63 3k3hB1 THR 467 HG23 -0.09 -0.02 -0.05 -0.04 1.22 1.01 3k3hB1 VAL 468 H 0.08 0.35 -0.30 -0.55 8.24 7.82 3k3hB1 VAL 468 HA 0.15 0.04 0.44 -0.75 4.13 4.01 3k3hB1 VAL 468 HB 0.02 0.11 0.08 -0.04 2.12 2.29 3k3hB1 VAL 468 HG13 0.23 -0.01 -0.14 -0.04 0.97 1.00 3k3hB1 VAL 468 HG23 -0.06 0.02 -0.05 -0.04 0.95 0.82 3k3hB1 THR 469 H 0.09 0.47 -0.30 -0.55 8.28 8.00 3k3hB1 THR 469 HA 0.11 0.11 0.26 -0.75 4.39 4.12 3k3hB1 THR 469 HB 0.08 0.18 0.08 -0.04 4.32 4.62 3k3hB1 THR 469 HG23 0.06 -0.04 0.08 -0.04 1.22 1.28 3k3hB1 LYS 470 H -0.00 0.36 -0.62 -0.55 8.42 7.61 3k3hB1 LYS 470 HA -0.02 0.03 0.45 -0.75 4.32 4.02 3k3hB1 LYS 470 HB2 -0.09 0.20 0.08 -0.04 1.87 2.01 3k3hB1 LYS 470 HB3 -0.07 -0.04 0.06 -0.04 1.79 1.70 3k3hB1 LYS 470 HG2 -0.01 -0.07 -0.01 -0.04 1.46 1.34 3k3hB1 LYS 470 HG3 -0.00 0.15 0.03 -0.04 1.46 1.60 3k3hB1 LYS 470 HD2 -0.06 0.02 0.02 -0.04 1.69 1.63 3k3hB1 LYS 470 HD3 -0.05 -0.01 0.00 -0.04 1.68 1.59 3k3hB1 LYS 470 HE2 0.00 -0.04 -0.03 -0.04 2.99 2.88 3k3hB1 LYS 470 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 3k3hB1 LEU 471 H -0.16 0.35 -0.28 -0.55 8.37 7.73 3k3hB1 LEU 471 HA -0.30 0.14 0.80 -0.75 4.35 4.24 3k3hB1 LEU 471 HB2 -0.70 0.10 0.10 -0.04 1.64 1.10 3k3hB1 LEU 471 HB3 -1.03 -0.05 0.01 -0.04 1.64 0.53 3k3hB1 LEU 471 HG -0.43 0.04 -0.06 -0.04 1.64 1.15 3k3hB1 LEU 471 HD13 -0.89 -0.02 -0.04 -0.04 0.93 -0.07 3k3hB1 LEU 471 HD23 -0.51 -0.00 -0.03 -0.04 0.89 0.31 3k3hB1 PHE 472 H -0.07 0.39 0.00 -0.55 8.34 8.11 3k3hB1 PHE 472 HA 0.02 0.23 0.89 -0.75 4.62 5.01 3k3hB1 PHE 472 HB2 0.02 -0.04 0.14 -0.04 3.15 3.23 3k3hB1 PHE 472 HB3 0.03 -0.05 0.08 -0.04 3.06 3.08 3k3hB1 PHE 472 HD2 0.02 0.04 0.01 -0.04 7.28 7.31 3k3hB1 PHE 472 HE2 0.03 0.01 -0.05 -0.04 7.38 7.33 3k3hB1 PHE 472 HZ 0.13 -0.05 -0.07 -0.04 7.32 7.28 3k3hB1 PRO 473 HA 0.06 0.13 0.50 -0.51 4.44 4.62 3k3hB1 PRO 473 HB2 0.04 -0.03 0.01 -0.04 2.28 2.26 3k3hB1 PRO 473 HB3 0.03 0.11 0.11 -0.04 2.02 2.22 3k3hB1 PRO 473 HG2 0.06 -0.06 0.07 -0.04 2.03 2.05 3k3hB1 PRO 473 HG3 0.03 0.07 0.04 -0.04 2.03 2.12 3k3hB1 PRO 473 HD2 0.06 0.19 0.10 -0.04 3.68 3.99 3k3hB1 PRO 473 HD3 -0.01 0.25 -0.22 -0.04 3.65 3.62 3k3hB1 MET 474 H 0.10 0.20 -0.28 -0.55 8.47 7.95 3k3hB1 MET 474 HA 0.04 0.03 0.38 -0.75 4.52 4.22 3k3hB1 MET 474 HB2 0.04 -0.01 0.10 -0.04 2.15 2.24 3k3hB1 MET 474 HB3 0.06 0.01 0.10 -0.04 2.03 2.15 3k3hB1 MET 474 HG2 0.08 -0.05 -0.29 -0.04 2.63 2.32 3k3hB1 MET 474 HG3 0.06 0.44 -0.02 -0.04 2.56 3.00 3k3hB1 MET 474 HE3 0.10 0.04 0.05 -0.04 2.10 2.25 3k3hB1 VAL 475 H 0.10 0.59 -0.47 -0.55 8.24 7.91 3k3hB1 VAL 475 HA 0.03 0.04 0.43 -0.75 4.13 3.88 3k3hB1 VAL 475 HB 0.12 0.17 0.09 -0.04 2.12 2.46 3k3hB1 VAL 475 HG13 0.15 -0.03 -0.13 -0.04 0.97 0.93 3k3hB1 VAL 475 HG23 0.13 -0.01 -0.03 -0.04 0.95 1.00 3k3hB1 GLU 476 H 0.03 0.46 -0.03 -0.55 8.60 8.51 3k3hB1 GLU 476 HA -0.15 -0.02 0.40 -0.75 4.29 3.76 3k3hB1 GLU 476 HB2 0.04 0.05 0.15 -0.04 2.09 2.30 3k3hB1 GLU 476 HB3 0.03 0.11 0.16 -0.04 1.99 2.25 3k3hB1 GLU 476 HG2 -0.01 -0.02 -0.30 -0.04 2.34 1.97 3k3hB1 GLU 476 HG3 -0.00 -0.03 0.02 -0.04 2.34 2.28 3k3hB1 GLU 477 H -0.01 0.24 -0.22 -0.55 8.60 8.06 3k3hB1 GLU 477 HA -0.04 0.04 0.48 -0.75 4.29 4.02 3k3hB1 GLU 477 HB2 0.02 -0.01 0.09 -0.04 2.09 2.15 3k3hB1 GLU 477 HB3 0.00 0.11 0.08 -0.04 1.99 2.14 3k3hB1 GLU 477 HG2 0.01 0.02 -0.06 -0.04 2.34 2.26 3k3hB1 GLU 477 HG3 0.03 -0.03 0.05 -0.04 2.34 2.35 3k3hB1 ILE 478 H -0.04 0.28 -0.10 -0.55 8.25 7.84 3k3hB1 ILE 478 HA -0.04 0.12 0.69 -0.75 4.18 4.20 3k3hB1 ILE 478 HB -0.02 0.03 0.12 -0.04 1.89 1.97 3k3hB1 ILE 478 HG12 -0.00 0.09 0.10 -0.04 1.49 1.63 3k3hB1 ILE 478 HG13 0.01 -0.00 0.04 -0.04 1.21 1.22 3k3hB1 ILE 478 HG23 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3k3hB1 ILE 478 HD13 0.00 -0.01 -0.05 -0.04 0.88 0.78 3k3hB1 MET 479 H -0.13 0.70 0.11 -0.55 8.47 8.61 3k3hB1 MET 479 HA -0.21 0.29 1.08 -0.75 4.52 4.93 3k3hB1 MET 479 HB2 -0.09 0.02 0.06 -0.04 2.15 2.10 3k3hB1 MET 479 HB3 -0.48 -0.03 -0.02 -0.04 2.03 1.47 3k3hB1 MET 479 HG2 -0.10 0.07 -0.08 -0.04 2.63 2.48 3k3hB1 MET 479 HG3 -0.05 -0.10 -0.35 -0.04 2.56 2.01 3k3hB1 MET 479 HE3 0.12 0.00 -0.06 -0.04 2.10 2.11 3k3hB1 LEU 480 H -0.32 0.30 0.15 -0.55 8.37 7.95 3k3hB1 LEU 480 HA -0.60 0.05 0.49 -0.75 4.35 3.53 3k3hB1 LEU 480 HB2 -0.58 0.12 0.31 -0.04 1.64 1.45 3k3hB1 LEU 480 HB3 -1.63 -0.03 -0.01 -0.04 1.64 -0.07 3k3hB1 LEU 480 HG -0.13 0.01 -0.13 -0.04 1.64 1.35 3k3hB1 LEU 480 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3k3hB1 LEU 480 HD23 -0.15 0.01 -0.05 -0.04 0.89 0.66 3k3hB1 GLN 481 H -0.51 0.50 -0.03 -0.55 8.47 7.88 3k3hB1 GLN 481 HA -0.27 -0.04 0.36 -0.75 4.36 3.66 3k3hB1 GLN 481 HB2 -0.14 0.07 0.21 -0.04 2.15 2.25 3k3hB1 GLN 481 HB3 -0.12 0.17 0.04 -0.04 2.02 2.06 3k3hB1 GLN 481 HG2 0.02 0.04 0.02 -0.04 2.40 2.45 3k3hB1 GLN 481 HG3 0.04 -0.09 -0.18 -0.04 2.39 2.13 3k3hB1 GLN 481 HE21 0.30 -0.02 0.00 -0.04 6.97 7.22 3k3hB1 GLN 481 HE22 0.20 -0.05 -0.01 -0.04 7.69 7.79 3k3hB1 PRO 482 HA -0.02 -0.06 0.47 -0.51 4.44 4.33 3k3hB1 PRO 482 HB2 -0.05 0.17 -0.04 -0.04 2.28 2.31 3k3hB1 PRO 482 HB3 -0.04 -0.08 0.05 -0.04 2.02 1.91 3k3hB1 PRO 482 HG2 -0.19 0.18 0.05 -0.04 2.03 2.03 3k3hB1 PRO 482 HG3 -0.10 0.25 0.12 -0.04 2.03 2.26 3k3hB1 PRO 482 HD2 -0.23 -0.14 -0.65 -0.04 3.68 2.62 3k3hB1 PRO 482 HD3 -0.10 0.14 -0.07 -0.04 3.65 3.58 3k3hB1 LEU 483 H -0.29 0.36 -0.56 -0.55 8.37 7.34 3k3hB1 LEU 483 HA -0.06 0.10 0.52 -0.75 4.35 4.16 3k3hB1 LEU 483 HB2 -0.41 0.18 0.23 -0.04 1.64 1.59 3k3hB1 LEU 483 HB3 -0.14 -0.14 0.00 -0.04 1.64 1.32 3k3hB1 LEU 483 HG -0.38 0.26 0.02 -0.04 1.64 1.50 3k3hB1 LEU 483 HD13 -0.61 -0.05 -0.17 -0.04 0.93 0.07 3k3hB1 LEU 483 HD23 -0.14 -0.01 -0.16 -0.04 0.89 0.54 3k3hB1 TRP 484 H -0.11 0.63 0.01 -0.55 7.97 7.95 3k3hB1 TRP 484 HA -0.01 0.01 0.51 -0.75 4.62 4.37 3k3hB1 TRP 484 HB2 -0.01 0.17 0.16 -0.04 3.23 3.52 3k3hB1 TRP 484 HB3 -0.01 -0.08 0.04 -0.04 3.23 3.14 3k3hB1 TRP 484 HD1 -0.02 -0.04 -0.06 -0.04 7.22 7.05 3k3hB1 TRP 484 HE1 -0.00 -0.00 -0.04 -0.04 10.20 10.11 3k3hB1 TRP 484 HE3 -0.00 0.01 -0.01 -0.04 7.59 7.55 3k3hB1 TRP 484 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 3k3hB1 TRP 484 HZ3 0.01 -0.01 -0.05 -0.04 7.13 7.04 3k3hB1 TRP 484 HH2 0.01 -0.01 -0.04 -0.04 7.19 7.11 3k3hB1 GLU 485 H 0.14 0.47 -0.18 -0.55 8.60 8.49 3k3hB1 GLU 485 HA 0.10 -0.00 0.46 -0.75 4.29 4.09 3k3hB1 GLU 485 HB2 0.05 0.16 0.16 -0.04 2.09 2.42 3k3hB1 GLU 485 HB3 0.04 -0.07 0.01 -0.04 1.99 1.93 3k3hB1 GLU 485 HG2 0.07 -0.06 0.03 -0.04 2.34 2.33 3k3hB1 GLU 485 HG3 0.13 0.05 0.02 -0.04 2.34 2.50 3k3hB1 SER 486 H 0.07 0.50 -0.25 -0.55 8.46 8.24 3k3hB1 SER 486 HA 0.03 -0.03 0.45 -0.75 4.49 4.18 3k3hB1 SER 486 HB2 0.08 0.25 0.21 -0.04 3.95 4.45 3k3hB1 SER 486 HB3 0.11 0.10 0.23 -0.04 3.93 4.32 3k3hB1 ARG 487 H 0.14 0.61 -0.15 -0.55 8.46 8.50 3k3hB1 ARG 487 HA 0.17 0.01 0.39 -0.75 4.34 4.15 3k3hB1 ARG 487 HB2 0.11 0.05 0.13 -0.04 1.90 2.15 3k3hB1 ARG 487 HB3 0.14 0.11 0.23 -0.04 1.80 2.24 3k3hB1 ARG 487 HG2 0.05 -0.06 -0.25 -0.04 1.67 1.37 3k3hB1 ARG 487 HG3 0.02 -0.02 0.04 -0.04 1.67 1.67 3k3hB1 ARG 487 HD2 -0.02 -0.03 -0.01 -0.04 3.22 3.11 3k3hB1 ARG 487 HD3 0.04 0.02 -0.00 -0.04 3.22 3.23 3k3hB1 ASP 488 H 0.10 0.68 -0.03 -0.55 8.40 8.60 3k3hB1 ASP 488 HA 0.04 -0.03 0.40 -0.75 4.63 4.29 3k3hB1 ASP 488 HB2 0.05 0.09 0.17 -0.04 2.71 2.97 3k3hB1 ASP 488 HB3 0.03 -0.06 0.03 -0.04 2.70 2.65 3k3hB1 ARG 489 H 0.02 0.72 -0.21 -0.55 8.46 8.44 3k3hB1 ARG 489 HA -0.03 -0.04 0.41 -0.75 4.34 3.93 3k3hB1 ARG 489 HB2 -0.06 0.01 0.15 -0.04 1.90 1.96 3k3hB1 ARG 489 HB3 -0.14 0.15 0.23 -0.04 1.80 2.00 3k3hB1 ARG 489 HG2 -0.39 -0.01 -0.22 -0.04 1.67 1.00 3k3hB1 ARG 489 HG3 -0.13 -0.07 0.04 -0.04 1.67 1.47 3k3hB1 ARG 489 HD2 -0.10 -0.01 0.02 -0.04 3.22 3.09 3k3hB1 ARG 489 HD3 -0.20 0.03 0.01 -0.04 3.22 3.02 3k3hB1 TYR 490 H 0.10 0.68 -0.18 -0.55 8.29 8.34 3k3hB1 TYR 490 HA 0.04 -0.03 0.52 -0.75 4.56 4.34 3k3hB1 TYR 490 HB2 0.04 0.21 0.14 -0.04 3.06 3.41 3k3hB1 TYR 490 HB3 0.05 -0.04 0.01 -0.04 2.98 2.95 3k3hB1 TYR 490 HD2 0.05 0.03 -0.05 -0.04 7.15 7.14 3k3hB1 TYR 490 HE2 0.06 -0.03 -0.06 -0.04 6.85 6.77 3k3hB1 GLU 491 H 0.11 0.58 -0.09 -0.55 8.60 8.65 3k3hB1 GLU 491 HA 0.08 0.01 0.52 -0.75 4.29 4.15 3k3hB1 GLU 491 HB2 0.06 0.13 0.19 -0.04 2.09 2.42 3k3hB1 GLU 491 HB3 0.04 -0.03 0.00 -0.04 1.99 1.96 3k3hB1 GLU 491 HG2 0.04 -0.05 0.04 -0.04 2.34 2.34 3k3hB1 GLU 491 HG3 0.06 -0.01 0.01 -0.04 2.34 2.35 3k3hB1 GLU 492 H 0.04 0.73 0.02 -0.55 8.60 8.85 3k3hB1 GLU 492 HA 0.03 0.01 0.46 -0.75 4.29 4.03 3k3hB1 GLU 492 HB2 0.01 0.01 0.13 -0.04 2.09 2.20 3k3hB1 GLU 492 HB3 0.01 0.16 0.17 -0.04 1.99 2.28 3k3hB1 GLU 492 HG2 0.00 0.01 -0.00 -0.04 2.34 2.31 3k3hB1 GLU 492 HG3 0.01 -0.02 -0.18 -0.04 2.34 2.11 3k3hB1 LEU 493 H 0.04 0.47 -0.30 -0.55 8.37 8.04 3k3hB1 LEU 493 HA 0.03 0.02 0.40 -0.75 4.35 4.04 3k3hB1 LEU 493 HB2 -0.01 0.33 0.22 -0.04 1.64 2.14 3k3hB1 LEU 493 HB3 0.13 0.06 0.11 -0.04 1.64 1.90 3k3hB1 LEU 493 HG 0.08 -0.09 0.04 -0.04 1.64 1.64 3k3hB1 LEU 493 HD13 0.01 -0.00 0.06 -0.04 0.93 0.95 3k3hB1 LEU 493 HD23 0.02 -0.01 -0.02 -0.04 0.89 0.84 3k3hB1 LYS 494 H 0.07 0.40 -0.56 -0.55 8.42 7.78 3k3hB1 LYS 494 HA 0.07 0.02 0.69 -0.75 4.32 4.34 3k3hB1 LYS 494 HB2 0.09 0.10 0.08 -0.04 1.87 2.09 3k3hB1 LYS 494 HB3 0.06 0.15 0.11 -0.04 1.79 2.07 3k3hB1 LYS 494 HG2 0.05 -0.07 0.08 -0.04 1.46 1.48 3k3hB1 LYS 494 HG3 0.06 -0.13 0.03 -0.04 1.46 1.38 3k3hB1 LYS 494 HD2 0.06 0.01 -0.01 -0.04 1.69 1.71 3k3hB1 LYS 494 HD3 0.05 0.05 -0.06 -0.04 1.68 1.67 3k3hB1 LYS 494 HE2 0.05 -0.02 -0.00 -0.04 2.99 2.97 3k3hB1 LYS 494 HE3 0.05 -0.04 0.02 -0.04 2.99 2.98 3k3hB1 ARG 495 H 0.04 0.46 -0.01 -0.55 8.46 8.40 3k3hB1 ARG 495 HA 0.03 0.01 0.46 -0.75 4.34 4.09 3k3hB1 ARG 495 HB2 0.02 0.15 0.18 -0.04 1.90 2.21 3k3hB1 ARG 495 HB3 0.02 -0.03 0.08 -0.04 1.80 1.82 3k3hB1 ARG 495 HG2 0.03 -0.05 0.08 -0.04 1.67 1.69 3k3hB1 ARG 495 HG3 0.03 0.29 0.18 -0.04 1.67 2.13 3k3hB1 ARG 495 HD2 0.02 -0.00 0.05 -0.04 3.22 3.24 3k3hB1 ARG 495 HD3 0.02 -0.02 0.03 -0.04 3.22 3.20 3k3hB1 ILE 496 H 0.03 0.42 -0.25 -0.55 8.25 7.90 3k3hB1 ILE 496 HA 0.02 0.04 0.39 -0.75 4.18 3.87 3k3hB1 ILE 496 HB 0.03 0.13 0.07 -0.04 1.89 2.08 3k3hB1 ILE 496 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 3k3hB1 ILE 496 HG13 0.02 0.21 0.09 -0.04 1.21 1.49 3k3hB1 ILE 496 HG23 0.02 -0.01 -0.07 -0.04 0.93 0.82 3k3hB1 ILE 496 HD13 0.01 -0.02 -0.03 -0.04 0.88 0.79 3k3hB1 ASP 497 H 0.04 0.23 -0.35 -0.55 8.40 7.77 3k3hB1 ASP 497 HA 0.03 0.04 0.44 -0.75 4.63 4.39 3k3hB1 ASP 497 HB2 0.05 0.09 0.26 -0.04 2.71 3.06 3k3hB1 ASP 497 HB3 0.04 -0.03 -0.00 -0.04 2.70 2.67 3k3hB1 ASP 498 H 0.03 0.59 -0.07 -0.55 8.40 8.40 3k3hB1 ASP 498 HA 0.03 0.03 0.46 -0.75 4.63 4.39 3k3hB1 ASP 498 HB2 0.02 0.06 0.21 -0.04 2.71 2.96 3k3hB1 ASP 498 HB3 0.02 -0.02 0.04 -0.04 2.70 2.70 3k3hB1 ALA 499 H 0.02 0.61 0.04 -0.55 8.40 8.52 3k3hB1 ALA 499 HA 0.01 0.00 0.38 -0.75 4.34 3.98 3k3hB1 ALA 499 HB3 0.01 0.01 0.10 -0.04 1.41 1.49 3k3hB1 MET 500 H 0.02 0.36 -0.53 -0.55 8.47 7.76 3k3hB1 MET 500 HA 0.01 0.04 0.50 -0.75 4.52 4.32 3k3hB1 MET 500 HB2 0.02 0.09 0.13 -0.04 2.15 2.35 3k3hB1 MET 500 HB3 0.02 0.07 0.17 -0.04 2.03 2.25 3k3hB1 MET 500 HG2 0.01 -0.06 -0.01 -0.04 2.63 2.53 3k3hB1 MET 500 HG3 0.01 0.00 -0.16 -0.04 2.56 2.38 3k3hB1 MET 500 HE3 0.01 -0.01 -0.01 -0.04 2.10 2.05 3k3hB1 LYS 501 H 0.02 0.62 0.08 -0.55 8.42 8.59 3k3hB1 LYS 501 HA 0.01 0.04 0.51 -0.75 4.32 4.13 3k3hB1 LYS 501 HB2 0.02 0.04 0.20 -0.04 1.87 2.09 3k3hB1 LYS 501 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 3k3hB1 LYS 501 HG2 0.02 -0.04 0.04 -0.04 1.46 1.44 3k3hB1 LYS 501 HG3 0.02 0.16 0.12 -0.04 1.46 1.72 3k3hB1 LYS 501 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.62 3k3hB1 LYS 501 HD3 0.02 0.00 -0.00 -0.04 1.68 1.66 3k3hB1 LYS 501 HE2 0.02 0.00 -0.01 -0.04 2.99 2.97 3k3hB1 LYS 501 HE3 0.03 -0.05 -0.00 -0.04 2.99 2.93 3k3hB1 GLU 502 H 0.01 0.80 -0.02 -0.55 8.60 8.85 3k3hB1 GLU 502 HA 0.01 0.01 0.41 -0.75 4.29 3.97 3k3hB1 GLU 502 HB2 0.01 -0.05 0.06 -0.04 2.09 2.07 3k3hB1 GLU 502 HB3 0.01 0.07 0.09 -0.04 1.99 2.12 3k3hB1 GLU 502 HG2 0.01 -0.07 -0.04 -0.04 2.34 2.20 3k3hB1 GLU 502 HG3 0.01 0.06 -0.18 -0.04 2.34 2.19 3k3hB1 LEU 503 H 0.01 0.31 -0.43 -0.55 8.37 7.71 3k3hB1 LEU 503 HA 0.01 -0.00 0.38 -0.75 4.35 3.98 3k3hB1 LEU 503 HB2 0.01 0.32 0.27 -0.04 1.64 2.19 3k3hB1 LEU 503 HB3 0.01 0.07 0.04 -0.04 1.64 1.72 3k3hB1 LEU 503 HG 0.01 -0.06 0.07 -0.04 1.64 1.62 3k3hB1 LEU 503 HD13 0.01 -0.03 0.01 -0.04 0.93 0.88 3k3hB1 LEU 503 HD23 0.00 -0.01 0.07 -0.04 0.89 0.91 3k3hB1 GLN 504 H 0.01 0.28 -0.56 -0.55 8.47 7.65 3k3hB1 GLN 504 HA 0.01 0.08 0.74 -0.75 4.36 4.44 3k3hB1 GLN 504 HB2 0.01 0.09 0.09 -0.04 2.15 2.29 3k3hB1 GLN 504 HB3 0.01 -0.10 0.11 -0.04 2.02 2.00 3k3hB1 GLN 504 HG2 0.01 -0.07 -0.02 -0.04 2.40 2.28 3k3hB1 GLN 504 HG3 0.01 0.31 0.06 -0.04 2.39 2.73 3k3hB1 GLN 504 HE21 0.01 -0.10 -0.08 -0.04 6.97 6.76 3k3hB1 GLN 504 HE22 0.01 0.16 -0.34 -0.04 7.69 7.49 3k3hB1 LYS 505 H 0.01 0.32 -0.26 -0.55 8.42 7.94 3k3hB1 LYS 505 HA 0.01 0.03 0.78 -0.75 4.32 4.39 3k3hB1 LYS 505 HB2 0.01 -0.12 -0.04 -0.04 1.87 1.68 3k3hB1 LYS 505 HB3 0.01 0.06 0.10 -0.04 1.79 1.91 3k3hB1 LYS 505 HG2 0.01 0.05 0.05 -0.04 1.46 1.53 3k3hB1 LYS 505 HG3 0.01 -0.08 0.05 -0.04 1.46 1.39 3k3hB1 LYS 505 HD2 0.01 -0.05 -0.00 -0.04 1.69 1.60 3k3hB1 LYS 505 HD3 0.01 -0.00 0.02 -0.04 1.68 1.66 3k3hB1 LYS 505 HE2 0.01 0.01 0.02 -0.04 2.99 2.98 3k3hB1 LYS 505 HE3 0.01 -0.03 0.01 -0.04 2.99 2.94