============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 45 rings ring int. center anis. iso. TYR 7 0.840 45.070 18.924 -20.567 -99.200 -91.000 TYR 15 0.840 24.697 18.634 -1.803 -99.200 -91.000 HIS 18 0.900 14.547 21.858 -7.473 -99.200 -91.000 TYR 29 0.840 19.485 15.971 -8.430 -99.200 -91.000 TYR 45 0.840 51.278 15.626 -23.421 -99.200 -91.000 TYR 64 0.840 33.972 22.599 -8.239 -99.200 -91.000 PHE 78 1.000 27.147 18.409 -15.225 -99.200 -91.000 HIS 85 0.900 32.903 25.376 -21.426 -99.200 -91.000 PHE 86 1.000 35.889 21.576 -20.528 -99.200 -91.000 TYR 90 0.840 38.950 26.630 -23.494 -99.200 -91.000 HIS 92 0.900 43.776 24.800 -27.603 -99.200 -91.000 HIS 94 0.900 40.533 20.267 -32.788 -99.200 -91.000 HIS 97 0.900 37.805 11.507 -24.916 -99.200 -91.000 HIS 103 0.900 29.373 8.957 -5.710 -99.200 -91.000 TRP 105 1.040 23.761 11.773 -1.315 -99.200 -91.000 TRP6 105 1.020 24.183 10.865 0.832 -99.200 -91.000 HIS 115 0.900 12.693 15.035 6.593 -99.200 -91.000 HIS 117 0.900 14.751 19.124 5.776 -99.200 -91.000 PHE 119 1.000 17.671 14.091 0.211 -99.200 -91.000 PHE 158 1.000 29.399 -24.202 -15.623 -99.200 -91.000 TRP 159 1.040 23.353 -29.234 -15.900 -99.200 -91.000 TRP6 159 1.020 22.702 -30.002 -18.042 -99.200 -91.000 PHE 161 1.000 31.698 -28.382 -15.715 -99.200 -91.000 TYR 166 0.840 45.380 -29.189 -18.511 -99.200 -91.000 TRP 173 1.040 22.038 -31.342 -12.889 -99.200 -91.000 TRP6 173 1.020 23.949 -32.663 -12.441 -99.200 -91.000 TRP 185 1.040 21.898 2.035 -20.929 -99.200 -91.000 TRP6 185 1.020 22.197 1.196 -18.739 -99.200 -91.000 TRP 187 1.040 22.318 5.909 -24.524 -99.200 -91.000 TRP6 187 1.020 19.958 5.859 -24.603 -99.200 -91.000 PHE 190 1.000 22.060 10.335 -28.497 -99.200 -91.000 HIS 199 0.900 16.204 10.877 -29.121 -99.200 -91.000 PHE 203 1.000 19.946 10.329 -22.626 -99.200 -91.000 TRP 207 1.040 19.832 3.499 -13.871 -99.200 -91.000 TRP6 207 1.020 18.226 3.753 -12.151 -99.200 -91.000 PHE 218 1.000 20.955 -12.977 -9.453 -99.200 -91.000 TYR 231 0.840 22.233 -13.730 -26.197 -99.200 -91.000 TYR 249 0.840 23.990 -7.307 -18.345 -99.200 -91.000 HIS 255 0.900 33.499 -19.101 -8.226 -99.200 -91.000 TYR 256 0.840 28.449 -16.673 -1.339 -99.200 -91.000 PHE 257 1.000 35.054 -22.718 -3.585 -99.200 -91.000 TRP 263 1.040 35.761 -32.376 9.113 -99.200 -91.000 TRP6 263 1.020 36.317 -31.473 11.227 -99.200 -91.000 HIS 264 0.900 32.689 -31.991 15.124 -99.200 -91.000 PHE 277 1.000 26.365 -23.590 0.560 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3gkoA1 ALA 2 HA -0.01 -0.08 0.16 -0.75 4.34 3.66 3gkoA1 ALA 2 HB3 -0.01 -0.01 -0.03 -0.04 1.41 1.32 3gkoA1 VAL 3 H -0.03 0.04 0.06 -0.55 8.24 7.76 3gkoA1 VAL 3 HA -0.09 0.08 0.57 -0.75 4.13 3.94 3gkoA1 VAL 3 HB -0.07 -0.05 0.13 -0.04 2.12 2.08 3gkoA1 VAL 3 HG13 -0.22 0.01 -0.23 -0.04 0.97 0.50 3gkoA1 VAL 3 HG23 -0.12 0.00 0.04 -0.04 0.95 0.84 3gkoA1 LYS 4 H -0.07 0.14 0.25 -0.55 8.42 8.18 3gkoA1 LYS 4 HA -0.03 0.17 0.76 -0.75 4.32 4.46 3gkoA1 LYS 4 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 3gkoA1 LYS 4 HB3 -0.03 -0.02 0.05 -0.04 1.79 1.76 3gkoA1 LYS 4 HG2 -0.03 0.18 0.01 -0.04 1.46 1.58 3gkoA1 LYS 4 HG3 -0.02 -0.03 0.01 -0.04 1.46 1.37 3gkoA1 LYS 4 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 3gkoA1 LYS 4 HD3 -0.02 0.05 -0.29 -0.04 1.68 1.38 3gkoA1 LYS 4 HE2 -0.01 -0.05 -0.09 -0.04 2.99 2.79 3gkoA1 LYS 4 HE3 -0.02 0.20 -0.13 -0.04 2.99 3.00 3gkoA1 ALA 5 H -0.09 0.18 0.16 -0.55 8.40 8.11 3gkoA1 ALA 5 HA -0.04 0.13 0.55 -0.75 4.34 4.22 3gkoA1 ALA 5 HB3 -0.04 0.03 -0.06 -0.04 1.41 1.30 3gkoA1 ALA 6 H -0.03 0.28 0.13 -0.55 8.40 8.24 3gkoA1 ALA 6 HA -0.09 0.09 0.52 -0.75 4.34 4.11 3gkoA1 ALA 6 HB3 -0.30 0.03 -0.07 -0.04 1.41 1.03 3gkoA1 ARG 7 H 0.09 0.35 0.21 -0.55 8.46 8.55 3gkoA1 ARG 7 HA 0.16 0.40 0.70 -0.75 4.34 4.84 3gkoA1 ARG 7 HB2 0.06 0.01 -0.11 -0.04 1.90 1.81 3gkoA1 ARG 7 HB3 0.05 0.03 -0.19 -0.04 1.80 1.65 3gkoA1 ARG 7 HG2 -0.01 -0.06 -0.11 -0.04 1.67 1.45 3gkoA1 ARG 7 HG3 0.00 -0.01 -0.24 -0.04 1.67 1.38 3gkoA1 ARG 7 HD2 -0.11 -0.01 -0.14 -0.04 3.22 2.93 3gkoA1 ARG 7 HD3 -0.10 0.01 -0.17 -0.04 3.22 2.92 3gkoA1 TYR 8 H -0.02 0.49 0.38 -0.55 8.29 8.59 3gkoA1 TYR 8 HA 0.01 0.13 0.69 -0.75 4.56 4.63 3gkoA1 TYR 8 HB2 -0.01 0.00 0.15 -0.04 3.06 3.16 3gkoA1 TYR 8 HB3 0.07 0.03 -0.26 -0.04 2.98 2.78 3gkoA1 TYR 8 HD2 -0.02 -0.00 -0.05 -0.04 7.15 7.04 3gkoA1 TYR 8 HE2 -0.08 0.03 -0.09 -0.04 6.85 6.68 3gkoA1 GLY 9 H -0.05 0.29 0.26 -0.55 8.43 8.39 3gkoA1 GLY 9 HA2 -0.46 -0.00 0.45 -0.51 4.01 3.48 3gkoA1 GLY 9 HA3 -0.34 0.45 0.84 -0.51 4.01 4.44 3gkoA1 LYS 10 H -0.16 0.39 0.34 -0.55 8.42 8.43 3gkoA1 LYS 10 HA -0.04 0.14 1.06 -0.75 4.32 4.73 3gkoA1 LYS 10 HB2 -0.06 0.02 0.07 -0.04 1.87 1.86 3gkoA1 LYS 10 HB3 -0.07 -0.02 0.10 -0.04 1.79 1.76 3gkoA1 LYS 10 HG2 -0.04 -0.03 -0.01 -0.04 1.46 1.34 3gkoA1 LYS 10 HG3 -0.03 0.19 -0.07 -0.04 1.46 1.52 3gkoA1 LYS 10 HD2 -0.00 0.07 0.04 -0.04 1.69 1.76 3gkoA1 LYS 10 HD3 -0.01 -0.01 0.09 -0.04 1.68 1.71 3gkoA1 LYS 10 HE2 -0.01 0.12 -0.40 -0.04 2.99 2.67 3gkoA1 LYS 10 HE3 0.00 0.03 -0.04 -0.04 2.99 2.93 3gkoA1 ASP 11 H -0.02 0.19 0.19 -0.55 8.40 8.21 3gkoA1 ASP 11 HA -0.02 0.11 0.93 -0.75 4.63 4.90 3gkoA1 ASP 11 HB2 -0.02 -0.01 -0.07 -0.04 2.71 2.57 3gkoA1 ASP 11 HB3 -0.01 0.04 0.02 -0.04 2.70 2.70 3gkoA1 ASN 12 H 0.00 0.11 0.05 -0.55 8.53 8.15 3gkoA1 ASN 12 HA 0.03 -0.00 0.24 -0.75 4.76 4.28 3gkoA1 ASN 12 HB2 0.02 0.13 -0.17 -0.04 2.88 2.81 3gkoA1 ASN 12 HB3 0.03 0.00 0.18 -0.04 2.79 2.96 3gkoA1 ASN 12 HD21 0.01 0.02 -0.07 -0.04 7.03 6.94 3gkoA1 ASN 12 HD22 0.01 0.02 -0.18 -0.04 7.74 7.55 3gkoA1 VAL 13 H 0.02 0.60 -0.02 -0.55 8.24 8.28 3gkoA1 VAL 13 HA 0.05 0.12 0.73 -0.75 4.13 4.28 3gkoA1 VAL 13 HB -0.01 -0.06 0.14 -0.04 2.12 2.16 3gkoA1 VAL 13 HG13 -0.10 0.02 -0.11 -0.04 0.97 0.73 3gkoA1 VAL 13 HG23 -0.05 -0.00 -0.18 -0.04 0.95 0.68 3gkoA1 ARG 14 H 0.11 0.19 0.20 -0.55 8.46 8.41 3gkoA1 ARG 14 HA 0.13 0.18 0.78 -0.75 4.34 4.68 3gkoA1 ARG 14 HB2 0.10 -0.03 0.14 -0.04 1.90 2.08 3gkoA1 ARG 14 HB3 0.11 0.02 0.04 -0.04 1.80 1.93 3gkoA1 ARG 14 HG2 0.08 -0.01 -0.03 -0.04 1.67 1.66 3gkoA1 ARG 14 HG3 0.07 0.08 0.05 -0.04 1.67 1.83 3gkoA1 ARG 14 HD2 0.03 -0.01 0.00 -0.04 3.22 3.20 3gkoA1 ARG 14 HD3 0.04 -0.01 0.02 -0.04 3.22 3.24 3gkoA1 VAL 15 H 0.16 0.70 0.39 -0.55 8.24 8.94 3gkoA1 VAL 15 HA 0.21 0.15 0.94 -0.75 4.13 4.67 3gkoA1 VAL 15 HB 0.08 -0.07 -0.01 -0.04 2.12 2.08 3gkoA1 VAL 15 HG13 0.11 0.01 -0.18 -0.04 0.97 0.87 3gkoA1 VAL 15 HG23 0.19 0.04 -0.37 -0.04 0.95 0.77 3gkoA1 TYR 16 H 0.21 0.23 0.20 -0.55 8.29 8.39 3gkoA1 TYR 16 HA 0.08 0.33 1.15 -0.75 4.56 5.37 3gkoA1 TYR 16 HB2 0.07 -0.02 0.02 -0.04 3.06 3.09 3gkoA1 TYR 16 HB3 0.02 -0.04 0.10 -0.04 2.98 3.02 3gkoA1 TYR 16 HD2 -0.02 -0.02 -0.23 -0.04 7.15 6.84 3gkoA1 TYR 16 HE2 -0.22 -0.02 -0.12 -0.04 6.85 6.44 3gkoA1 LYS 17 H -0.41 0.69 0.40 -0.55 8.42 8.54 3gkoA1 LYS 17 HA -0.05 0.14 0.77 -0.75 4.32 4.42 3gkoA1 LYS 17 HB2 -0.09 0.03 -0.14 -0.04 1.87 1.63 3gkoA1 LYS 17 HB3 -0.07 -0.09 0.02 -0.04 1.79 1.61 3gkoA1 LYS 17 HG2 -0.01 0.02 -0.17 -0.04 1.46 1.25 3gkoA1 LYS 17 HG3 -0.03 0.01 0.10 -0.04 1.46 1.50 3gkoA1 LYS 17 HD2 -0.12 0.12 -0.01 -0.04 1.69 1.63 3gkoA1 LYS 17 HD3 -0.17 -0.20 -0.03 -0.04 1.68 1.24 3gkoA1 LYS 17 HE2 -0.01 -0.10 -0.02 -0.04 2.99 2.81 3gkoA1 LYS 17 HE3 -0.02 -0.01 0.06 -0.04 2.99 2.98 3gkoA1 VAL 18 H -0.05 0.23 0.19 -0.55 8.24 8.06 3gkoA1 VAL 18 HA -0.19 0.31 1.14 -0.75 4.13 4.64 3gkoA1 VAL 18 HB -0.01 -0.03 -0.07 -0.04 2.12 1.96 3gkoA1 VAL 18 HG13 0.07 -0.01 -0.03 -0.04 0.97 0.97 3gkoA1 VAL 18 HG23 0.01 0.00 -0.18 -0.04 0.95 0.74 3gkoA1 HIS 19 H 0.08 0.63 0.37 -0.55 8.41 8.95 3gkoA1 HIS 19 HA 0.02 0.16 0.89 -0.75 4.63 4.96 3gkoA1 HIS 19 HB2 0.10 0.03 -0.01 -0.04 3.26 3.35 3gkoA1 HIS 19 HB3 0.10 -0.00 0.17 -0.04 3.20 3.43 3gkoA1 HIS 19 HD2 0.02 0.04 -0.01 -0.04 6.97 6.98 3gkoA1 HIS 19 HE1 0.03 -0.08 -0.14 -0.04 7.75 7.52 3gkoA1 LYS 20 H -0.39 0.23 0.10 -0.55 8.42 7.81 3gkoA1 LYS 20 HA -0.04 0.26 0.98 -0.75 4.32 4.76 3gkoA1 LYS 20 HB2 -0.11 -0.03 0.08 -0.04 1.87 1.77 3gkoA1 LYS 20 HB3 -0.05 0.06 -0.12 -0.04 1.79 1.63 3gkoA1 LYS 20 HG2 -0.00 0.07 -0.18 -0.04 1.46 1.30 3gkoA1 LYS 20 HG3 -0.04 -0.06 -0.35 -0.04 1.46 0.98 3gkoA1 LYS 20 HD2 -0.03 -0.01 -0.06 -0.04 1.69 1.54 3gkoA1 LYS 20 HD3 -0.03 0.03 -0.08 -0.04 1.68 1.56 3gkoA1 LYS 20 HE2 0.00 0.01 -0.09 -0.04 2.99 2.88 3gkoA1 LYS 20 HE3 0.00 -0.00 -0.10 -0.04 2.99 2.85 3gkoA1 ASP 21 H 0.02 0.76 0.12 -0.55 8.40 8.75 3gkoA1 ASP 21 HA -0.03 0.08 0.69 -0.75 4.63 4.61 3gkoA1 ASP 21 HB2 0.19 0.12 0.10 -0.04 2.71 3.08 3gkoA1 ASP 21 HB3 0.07 -0.02 0.25 -0.04 2.70 2.96 3gkoA1 GLU 22 H -0.03 0.24 0.21 -0.55 8.60 8.47 3gkoA1 GLU 22 HA -0.02 0.13 0.35 -0.75 4.29 4.00 3gkoA1 GLU 22 HB2 -0.01 -0.03 0.09 -0.04 2.09 2.09 3gkoA1 GLU 22 HB3 -0.01 0.04 0.06 -0.04 1.99 2.03 3gkoA1 GLU 22 HG2 -0.03 0.02 0.01 -0.04 2.34 2.30 3gkoA1 GLU 22 HG3 -0.05 0.08 0.12 -0.04 2.34 2.44 3gkoA1 LYS 23 H 0.01 -0.02 -0.20 -0.55 8.42 7.65 3gkoA1 LYS 23 HA 0.01 0.16 0.51 -0.75 4.32 4.24 3gkoA1 LYS 23 HB2 0.02 -0.09 0.10 -0.04 1.87 1.86 3gkoA1 LYS 23 HB3 0.01 0.06 -0.00 -0.04 1.79 1.82 3gkoA1 LYS 23 HG2 0.01 -0.08 0.04 -0.04 1.46 1.39 3gkoA1 LYS 23 HG3 0.02 0.03 0.03 -0.04 1.46 1.49 3gkoA1 LYS 23 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 3gkoA1 LYS 23 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 3gkoA1 LYS 23 HE2 0.01 -0.02 -0.01 -0.04 2.99 2.92 3gkoA1 LYS 23 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 3gkoA1 THR 24 H 0.02 -0.04 -0.05 -0.55 8.28 7.66 3gkoA1 THR 24 HA 0.01 0.24 0.77 -0.75 4.39 4.66 3gkoA1 THR 24 HB 0.01 0.06 0.10 -0.04 4.32 4.45 3gkoA1 THR 24 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 3gkoA1 GLY 25 H 0.02 0.50 -0.05 -0.55 8.43 8.36 3gkoA1 GLY 25 HA2 0.01 0.04 0.27 -0.51 4.01 3.82 3gkoA1 GLY 25 HA3 0.01 0.11 0.54 -0.51 4.01 4.17 3gkoA1 VAL 26 H 0.03 -0.10 -0.38 -0.55 8.24 7.24 3gkoA1 VAL 26 HA 0.04 0.13 0.59 -0.75 4.13 4.14 3gkoA1 VAL 26 HB 0.06 -0.15 0.09 -0.04 2.12 2.08 3gkoA1 VAL 26 HG13 0.06 0.02 -0.10 -0.04 0.97 0.91 3gkoA1 VAL 26 HG23 0.00 0.01 -0.02 -0.04 0.95 0.90 3gkoA1 GLN 27 H 0.13 0.85 0.49 -0.55 8.47 9.39 3gkoA1 GLN 27 HA 0.13 0.24 1.15 -0.75 4.36 5.12 3gkoA1 GLN 27 HB2 0.25 -0.01 0.16 -0.04 2.15 2.51 3gkoA1 GLN 27 HB3 0.11 -0.05 0.08 -0.04 2.02 2.12 3gkoA1 GLN 27 HG2 0.06 -0.06 -0.21 -0.04 2.40 2.15 3gkoA1 GLN 27 HG3 0.14 0.12 0.01 -0.04 2.39 2.62 3gkoA1 GLN 27 HE21 -0.03 -0.04 -0.05 -0.04 6.97 6.80 3gkoA1 GLN 27 HE22 -0.00 0.02 -0.09 -0.04 7.69 7.58 3gkoA1 THR 28 H 0.12 0.55 0.39 -0.55 8.28 8.78 3gkoA1 THR 28 HA 0.11 0.17 0.92 -0.75 4.39 4.84 3gkoA1 THR 28 HB 0.02 -0.07 0.10 -0.04 4.32 4.33 3gkoA1 THR 28 HG23 -0.30 0.02 -0.03 -0.04 1.22 0.86 3gkoA1 VAL 29 H -0.82 0.19 0.16 -0.55 8.24 7.22 3gkoA1 VAL 29 HA -0.55 0.32 1.25 -0.75 4.13 4.40 3gkoA1 VAL 29 HB -0.72 0.01 -0.00 -0.04 2.12 1.37 3gkoA1 VAL 29 HG13 -0.44 -0.01 -0.17 -0.04 0.97 0.32 3gkoA1 VAL 29 HG23 -1.36 -0.01 -0.08 -0.04 0.95 -0.54 3gkoA1 TYR 30 H -0.43 0.59 0.39 -0.55 8.29 8.29 3gkoA1 TYR 30 HA -0.06 0.15 0.88 -0.75 4.56 4.77 3gkoA1 TYR 30 HB2 -0.20 -0.03 0.10 -0.04 3.06 2.89 3gkoA1 TYR 30 HB3 -0.14 0.01 -0.02 -0.04 2.98 2.79 3gkoA1 TYR 30 HD2 -0.14 0.06 -0.11 -0.04 7.15 6.92 3gkoA1 TYR 30 HE2 -0.08 -0.02 -0.11 -0.04 6.85 6.60 3gkoA1 GLU 31 H 0.18 0.32 0.24 -0.55 8.60 8.79 3gkoA1 GLU 31 HA 0.19 0.37 1.12 -0.75 4.29 5.21 3gkoA1 GLU 31 HB2 0.59 -0.04 -0.11 -0.04 2.09 2.49 3gkoA1 GLU 31 HB3 0.35 -0.03 0.02 -0.04 1.99 2.29 3gkoA1 GLU 31 HG2 0.31 0.02 -0.07 -0.04 2.34 2.56 3gkoA1 GLU 31 HG3 0.32 0.07 0.01 -0.04 2.34 2.69 3gkoA1 MET 32 H 0.17 0.68 0.44 -0.55 8.47 9.22 3gkoA1 MET 32 HA -0.05 0.19 0.95 -0.75 4.52 4.84 3gkoA1 MET 32 HB2 -0.04 -0.01 0.06 -0.04 2.15 2.12 3gkoA1 MET 32 HB3 -0.04 -0.01 -0.15 -0.04 2.03 1.78 3gkoA1 MET 32 HG2 0.01 0.06 -0.05 -0.04 2.63 2.61 3gkoA1 MET 32 HG3 0.04 -0.03 -0.26 -0.04 2.56 2.27 3gkoA1 MET 32 HE3 -0.49 0.00 -0.14 -0.04 2.10 1.43 3gkoA1 THR 33 H -0.04 0.52 0.38 -0.55 8.28 8.59 3gkoA1 THR 33 HA 0.11 0.26 0.81 -0.75 4.39 4.82 3gkoA1 THR 33 HB 0.09 -0.05 0.12 -0.04 4.32 4.44 3gkoA1 THR 33 HG23 0.07 -0.01 -0.23 -0.04 1.22 1.02 3gkoA1 VAL 34 H 0.06 0.75 0.26 -0.55 8.24 8.76 3gkoA1 VAL 34 HA 0.03 0.33 1.19 -0.75 4.13 4.92 3gkoA1 VAL 34 HB 0.05 0.00 0.05 -0.04 2.12 2.18 3gkoA1 VAL 34 HG13 0.05 0.00 -0.14 -0.04 0.97 0.85 3gkoA1 VAL 34 HG23 0.14 0.00 -0.18 -0.04 0.95 0.87 3gkoA1 CYS 35 H -0.00 0.70 0.42 -0.55 8.50 9.06 3gkoA1 CYS 35 HA -0.03 0.31 1.04 -0.75 4.58 5.15 3gkoA1 CYS 35 HB2 -0.02 -0.14 0.04 -0.04 2.97 2.81 3gkoA1 CYS 35 HB3 -0.02 -0.02 0.17 -0.04 2.97 3.06 3gkoA1 VAL 36 H -0.09 0.59 0.28 -0.55 8.24 8.47 3gkoA1 VAL 36 HA -0.09 0.36 1.08 -0.75 4.13 4.73 3gkoA1 VAL 36 HB -0.18 -0.08 0.14 -0.04 2.12 1.96 3gkoA1 VAL 36 HG13 -0.46 -0.01 -0.18 -0.04 0.97 0.28 3gkoA1 VAL 36 HG23 0.00 -0.00 -0.19 -0.04 0.95 0.72 3gkoA1 LEU 37 H -0.09 0.63 0.29 -0.55 8.37 8.65 3gkoA1 LEU 37 HA -0.26 0.19 0.66 -0.75 4.35 4.19 3gkoA1 LEU 37 HB2 0.01 -0.00 0.03 -0.04 1.64 1.64 3gkoA1 LEU 37 HB3 -0.05 -0.02 -0.16 -0.04 1.64 1.37 3gkoA1 LEU 37 HG -0.06 -0.01 -0.35 -0.04 1.64 1.18 3gkoA1 LEU 37 HD13 -0.04 0.01 -0.17 -0.04 0.93 0.68 3gkoA1 LEU 37 HD23 -0.09 0.02 -0.36 -0.04 0.89 0.42 3gkoA1 LEU 38 H -0.46 0.84 0.45 -0.55 8.37 8.66 3gkoA1 LEU 38 HA -0.18 0.28 1.17 -0.75 4.35 4.86 3gkoA1 LEU 38 HB2 -0.39 -0.04 0.13 -0.04 1.64 1.30 3gkoA1 LEU 38 HB3 -0.20 0.06 0.14 -0.04 1.64 1.60 3gkoA1 LEU 38 HG -0.66 -0.02 -0.01 -0.04 1.64 0.92 3gkoA1 LEU 38 HD13 -0.42 -0.00 0.00 -0.04 0.93 0.48 3gkoA1 LEU 38 HD23 -0.66 0.01 -0.07 -0.04 0.89 0.14 3gkoA1 GLU 39 H -0.06 0.67 0.46 -0.55 8.60 9.13 3gkoA1 GLU 39 HA 0.09 0.22 0.97 -0.75 4.29 4.81 3gkoA1 GLU 39 HB2 0.06 -0.04 0.10 -0.04 2.09 2.17 3gkoA1 GLU 39 HB3 0.09 0.00 0.09 -0.04 1.99 2.13 3gkoA1 GLU 39 HG2 0.10 0.29 0.13 -0.04 2.34 2.82 3gkoA1 GLU 39 HG3 0.25 -0.06 -0.22 -0.04 2.34 2.27 3gkoA1 GLY 40 H 0.08 0.31 0.27 -0.55 8.43 8.54 3gkoA1 GLY 40 HA2 0.11 0.04 0.45 -0.51 4.01 4.10 3gkoA1 GLY 40 HA3 -0.10 0.25 0.79 -0.51 4.01 4.44 3gkoA1 GLU 41 H 0.03 0.76 0.28 -0.55 8.60 9.13 3gkoA1 GLU 41 HA 0.11 0.04 0.69 -0.75 4.29 4.38 3gkoA1 GLU 41 HB2 0.18 0.04 0.31 -0.04 2.09 2.57 3gkoA1 GLU 41 HB3 0.11 -0.04 0.18 -0.04 1.99 2.20 3gkoA1 GLU 41 HG2 0.16 -0.00 0.05 -0.04 2.34 2.51 3gkoA1 GLU 41 HG3 0.32 0.03 0.11 -0.04 2.34 2.76 3gkoA1 ILE 42 H 0.11 0.45 0.02 -0.55 8.25 8.28 3gkoA1 ILE 42 HA 0.10 0.22 0.86 -0.75 4.18 4.61 3gkoA1 ILE 42 HB 0.04 -0.04 -0.01 -0.04 1.89 1.84 3gkoA1 ILE 42 HG12 0.13 0.11 -0.10 -0.04 1.49 1.59 3gkoA1 ILE 42 HG13 0.22 -0.03 -0.34 -0.04 1.21 1.02 3gkoA1 ILE 42 HG23 0.15 0.04 -0.35 -0.04 0.93 0.72 3gkoA1 ILE 42 HD13 0.26 0.02 -0.20 -0.04 0.88 0.92 3gkoA1 GLU 43 H 0.09 0.18 0.08 -0.55 8.60 8.40 3gkoA1 GLU 43 HA 0.15 0.10 0.37 -0.75 4.29 4.15 3gkoA1 GLU 43 HB2 0.04 0.02 0.09 -0.04 2.09 2.20 3gkoA1 GLU 43 HB3 0.03 0.02 0.06 -0.04 1.99 2.05 3gkoA1 GLU 43 HG2 -0.01 0.12 0.04 -0.04 2.34 2.46 3gkoA1 GLU 43 HG3 -0.01 -0.01 0.04 -0.04 2.34 2.32 3gkoA1 THR 44 H 0.06 0.16 -0.33 -0.55 8.28 7.62 3gkoA1 THR 44 HA 0.04 0.05 0.38 -0.75 4.39 4.11 3gkoA1 THR 44 HB 0.00 0.00 0.03 -0.04 4.32 4.32 3gkoA1 THR 44 HG23 0.02 0.02 -0.02 -0.04 1.22 1.20 3gkoA1 SER 45 H 0.03 0.50 -0.35 -0.55 8.46 8.09 3gkoA1 SER 45 HA -0.10 -0.01 0.30 -0.75 4.49 3.93 3gkoA1 SER 45 HB2 -0.29 -0.05 -0.06 -0.04 3.95 3.50 3gkoA1 SER 45 HB3 -0.16 0.00 0.03 -0.04 3.93 3.76 3gkoA1 TYR 46 H 0.21 0.32 -0.26 -0.55 8.29 8.02 3gkoA1 TYR 46 HA -0.04 0.14 0.65 -0.75 4.56 4.55 3gkoA1 TYR 46 HB2 -0.02 0.10 0.16 -0.04 3.06 3.26 3gkoA1 TYR 46 HB3 -0.02 0.01 0.02 -0.04 2.98 2.95 3gkoA1 TYR 46 HD2 -0.03 0.05 0.01 -0.04 7.15 7.14 3gkoA1 TYR 46 HE2 -0.03 -0.00 -0.09 -0.04 6.85 6.69 3gkoA1 THR 47 H 0.10 0.29 0.09 -0.55 8.28 8.22 3gkoA1 THR 47 HA 0.05 0.24 0.76 -0.75 4.39 4.69 3gkoA1 THR 47 HB 0.02 0.03 0.05 -0.04 4.32 4.38 3gkoA1 THR 47 HG23 0.04 0.02 -0.02 -0.04 1.22 1.22 3gkoA1 LYS 48 H 0.01 0.43 0.03 -0.55 8.42 8.33 3gkoA1 LYS 48 HA -0.00 0.26 0.91 -0.75 4.32 4.74 3gkoA1 LYS 48 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 3gkoA1 LYS 48 HB3 -0.01 0.01 0.13 -0.04 1.79 1.89 3gkoA1 LYS 48 HG2 0.01 -0.13 -0.31 -0.04 1.46 0.99 3gkoA1 LYS 48 HG3 0.00 -0.03 -0.05 -0.04 1.46 1.34 3gkoA1 LYS 48 HD2 0.00 -0.02 0.01 -0.04 1.69 1.64 3gkoA1 LYS 48 HD3 0.00 0.27 -0.04 -0.04 1.68 1.87 3gkoA1 LYS 48 HE2 0.01 -0.02 -0.09 -0.04 2.99 2.85 3gkoA1 LYS 48 HE3 0.00 -0.04 -0.04 -0.04 2.99 2.87 3gkoA1 ALA 49 H -0.02 0.18 -0.23 -0.55 8.40 7.78 3gkoA1 ALA 49 HA -0.06 0.14 0.27 -0.75 4.34 3.94 3gkoA1 ALA 49 HB3 -0.03 0.05 0.04 -0.04 1.41 1.43 3gkoA1 ASP 50 H -0.04 0.37 -0.24 -0.55 8.40 7.94 3gkoA1 ASP 50 HA -0.04 0.16 0.67 -0.75 4.63 4.67 3gkoA1 ASP 50 HB2 -0.02 0.13 -0.10 -0.04 2.71 2.67 3gkoA1 ASP 50 HB3 -0.03 -0.08 -0.24 -0.04 2.70 2.30 3gkoA1 ASN 51 H -0.06 0.36 0.09 -0.55 8.53 8.38 3gkoA1 ASN 51 HA -0.11 0.11 0.54 -0.75 4.76 4.54 3gkoA1 ASN 51 HB2 -0.06 0.05 0.08 -0.04 2.88 2.91 3gkoA1 ASN 51 HB3 -0.07 0.00 0.12 -0.04 2.79 2.79 3gkoA1 ASN 51 HD21 -0.07 0.03 -0.01 -0.04 7.03 6.94 3gkoA1 ASN 51 HD22 -0.05 0.01 0.02 -0.04 7.74 7.67 3gkoA1 SER 52 H -0.06 0.09 -0.33 -0.55 8.46 7.61 3gkoA1 SER 52 HA -0.05 0.12 0.33 -0.75 4.49 4.14 3gkoA1 SER 52 HB2 -0.05 0.05 0.05 -0.04 3.95 3.96 3gkoA1 SER 52 HB3 -0.04 -0.01 0.06 -0.04 3.93 3.90 3gkoA1 VAL 53 H -0.08 0.15 -0.49 -0.55 8.24 7.27 3gkoA1 VAL 53 HA -0.26 0.16 0.55 -0.75 4.13 3.83 3gkoA1 VAL 53 HB 0.06 0.09 0.14 -0.04 2.12 2.36 3gkoA1 VAL 53 HG13 -0.09 -0.03 -0.04 -0.04 0.97 0.76 3gkoA1 VAL 53 HG23 -0.04 0.02 -0.09 -0.04 0.95 0.79 3gkoA1 ILE 54 H -0.07 0.48 -0.44 -0.55 8.25 7.67 3gkoA1 ILE 54 HA -0.07 0.13 0.76 -0.75 4.18 4.25 3gkoA1 ILE 54 HB -0.12 0.13 0.13 -0.04 1.89 1.99 3gkoA1 ILE 54 HG12 -0.47 0.02 -0.13 -0.04 1.49 0.88 3gkoA1 ILE 54 HG13 -0.20 -0.06 -0.07 -0.04 1.21 0.83 3gkoA1 ILE 54 HG23 -0.18 -0.04 -0.41 -0.04 0.93 0.26 3gkoA1 ILE 54 HD13 -0.29 -0.01 -0.05 -0.04 0.88 0.49 3gkoA1 VAL 55 H 0.12 0.22 0.06 -0.55 8.24 8.09 3gkoA1 VAL 55 HA -0.08 0.10 0.58 -0.75 4.13 3.98 3gkoA1 VAL 55 HB -0.10 -0.03 0.13 -0.04 2.12 2.08 3gkoA1 VAL 55 HG13 -0.09 0.01 -0.11 -0.04 0.97 0.74 3gkoA1 VAL 55 HG23 -0.70 0.03 -0.04 -0.04 0.95 0.20 3gkoA1 ALA 56 H 0.02 0.22 0.05 -0.55 8.40 8.14 3gkoA1 ALA 56 HA 0.06 0.08 0.29 -0.75 4.34 4.01 3gkoA1 ALA 56 HB3 0.03 0.01 0.11 -0.04 1.41 1.52 3gkoA1 THR 57 H 0.09 0.21 0.17 -0.55 8.28 8.20 3gkoA1 THR 57 HA -0.03 0.13 0.41 -0.75 4.39 4.14 3gkoA1 THR 57 HB -0.02 0.04 -0.17 -0.04 4.32 4.13 3gkoA1 THR 57 HG23 0.12 0.02 0.08 -0.04 1.22 1.39 3gkoA1 ASP 58 H 0.03 0.07 -0.23 -0.55 8.40 7.72 3gkoA1 ASP 58 HA 0.02 0.13 0.44 -0.75 4.63 4.46 3gkoA1 ASP 58 HB2 0.03 0.03 0.08 -0.04 2.71 2.81 3gkoA1 ASP 58 HB3 0.03 -0.02 0.01 -0.04 2.70 2.68 3gkoA1 SER 59 H 0.04 0.12 -0.37 -0.55 8.46 7.70 3gkoA1 SER 59 HA 0.07 0.07 0.46 -0.75 4.49 4.33 3gkoA1 SER 59 HB2 0.07 0.18 -0.01 -0.04 3.95 4.15 3gkoA1 SER 59 HB3 0.11 0.03 -0.00 -0.04 3.93 4.03 3gkoA1 ILE 60 H 0.03 0.40 -0.23 -0.55 8.25 7.90 3gkoA1 ILE 60 HA 0.26 0.05 0.39 -0.75 4.18 4.12 3gkoA1 ILE 60 HB -0.08 0.10 0.19 -0.04 1.89 2.06 3gkoA1 ILE 60 HG12 -0.27 -0.01 -0.01 -0.04 1.49 1.16 3gkoA1 ILE 60 HG13 -0.06 0.14 -0.08 -0.04 1.21 1.17 3gkoA1 ILE 60 HG23 -0.18 0.00 -0.03 -0.04 0.93 0.69 3gkoA1 ILE 60 HD13 -0.42 -0.02 0.03 -0.04 0.88 0.43 3gkoA1 LYS 61 H -0.02 0.43 -0.30 -0.55 8.42 7.98 3gkoA1 LYS 61 HA -0.17 0.02 0.39 -0.75 4.32 3.81 3gkoA1 LYS 61 HB2 -0.06 -0.00 0.13 -0.04 1.87 1.90 3gkoA1 LYS 61 HB3 -0.02 0.20 0.21 -0.04 1.79 2.13 3gkoA1 LYS 61 HG2 -0.30 -0.01 -0.23 -0.04 1.46 0.88 3gkoA1 LYS 61 HG3 -0.25 -0.02 0.02 -0.04 1.46 1.17 3gkoA1 LYS 61 HD2 0.16 0.01 0.00 -0.04 1.69 1.82 3gkoA1 LYS 61 HD3 0.03 -0.02 0.02 -0.04 1.68 1.68 3gkoA1 LYS 61 HE2 0.06 0.02 0.08 -0.04 2.99 3.11 3gkoA1 LYS 61 HE3 0.18 0.00 -0.02 -0.04 2.99 3.12 3gkoA1 ASN 62 H 0.01 0.46 -0.09 -0.55 8.53 8.36 3gkoA1 ASN 62 HA 0.16 0.02 0.39 -0.75 4.76 4.57 3gkoA1 ASN 62 HB2 0.07 0.11 0.15 -0.04 2.88 3.17 3gkoA1 ASN 62 HB3 0.09 -0.03 0.01 -0.04 2.79 2.82 3gkoA1 ASN 62 HD21 0.06 -0.04 -0.04 -0.04 7.03 6.97 3gkoA1 ASN 62 HD22 0.07 -0.02 0.01 -0.04 7.74 7.75 3gkoA1 THR 63 H 0.05 0.57 -0.30 -0.55 8.28 8.06 3gkoA1 THR 63 HA -0.05 -0.02 0.38 -0.75 4.39 3.95 3gkoA1 THR 63 HB 0.22 0.14 0.11 -0.04 4.32 4.75 3gkoA1 THR 63 HG23 -0.47 -0.02 -0.07 -0.04 1.22 0.62 3gkoA1 ILE 64 H -0.05 0.47 -0.26 -0.55 8.25 7.86 3gkoA1 ILE 64 HA 0.04 0.01 0.40 -0.75 4.18 3.87 3gkoA1 ILE 64 HB -0.26 0.18 0.15 -0.04 1.89 1.92 3gkoA1 ILE 64 HG12 0.05 -0.06 -0.05 -0.04 1.49 1.38 3gkoA1 ILE 64 HG13 0.04 0.21 0.05 -0.04 1.21 1.47 3gkoA1 ILE 64 HG23 0.08 -0.02 -0.18 -0.04 0.93 0.78 3gkoA1 ILE 64 HD13 -0.05 -0.04 -0.11 -0.04 0.88 0.64 3gkoA1 TYR 65 H -0.16 0.42 -0.13 -0.55 8.29 7.87 3gkoA1 TYR 65 HA 0.06 0.04 0.38 -0.75 4.56 4.29 3gkoA1 TYR 65 HB2 0.03 0.10 0.15 -0.04 3.06 3.30 3gkoA1 TYR 65 HB3 0.03 -0.03 0.02 -0.04 2.98 2.96 3gkoA1 TYR 65 HD2 0.04 -0.03 -0.01 -0.04 7.15 7.11 3gkoA1 TYR 65 HE2 0.04 0.06 -0.02 -0.04 6.85 6.89 3gkoA1 ILE 66 H 0.11 0.61 -0.05 -0.55 8.25 8.36 3gkoA1 ILE 66 HA 0.05 0.02 0.41 -0.75 4.18 3.91 3gkoA1 ILE 66 HB -0.04 0.05 0.13 -0.04 1.89 1.99 3gkoA1 ILE 66 HG12 0.04 -0.04 0.02 -0.04 1.49 1.46 3gkoA1 ILE 66 HG13 0.08 0.13 0.07 -0.04 1.21 1.46 3gkoA1 ILE 66 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 3gkoA1 ILE 66 HD13 0.02 -0.03 -0.11 -0.04 0.88 0.72 3gkoA1 THR 67 H -0.00 0.65 -0.17 -0.55 8.28 8.21 3gkoA1 THR 67 HA -0.03 -0.00 0.34 -0.75 4.39 3.94 3gkoA1 THR 67 HB 0.02 0.09 0.08 -0.04 4.32 4.47 3gkoA1 THR 67 HG23 -0.13 -0.03 -0.15 -0.04 1.22 0.87 3gkoA1 ALA 68 H 0.20 0.47 -0.28 -0.55 8.40 8.25 3gkoA1 ALA 68 HA 0.05 0.04 0.33 -0.75 4.34 4.00 3gkoA1 ALA 68 HB3 0.00 -0.00 0.03 -0.04 1.41 1.40 3gkoA1 LYS 69 H 0.07 0.35 -0.34 -0.55 8.42 7.95 3gkoA1 LYS 69 HA 0.01 0.02 0.52 -0.75 4.32 4.11 3gkoA1 LYS 69 HB2 0.03 -0.02 0.11 -0.04 1.87 1.95 3gkoA1 LYS 69 HB3 0.03 0.13 0.20 -0.04 1.79 2.10 3gkoA1 LYS 69 HG2 0.01 -0.08 -0.00 -0.04 1.46 1.35 3gkoA1 LYS 69 HG3 0.01 0.01 -0.19 -0.04 1.46 1.24 3gkoA1 LYS 69 HD2 0.00 0.04 0.14 -0.04 1.69 1.83 3gkoA1 LYS 69 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 3gkoA1 LYS 69 HE2 -0.00 -0.03 0.01 -0.04 2.99 2.92 3gkoA1 LYS 69 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.96 3gkoA1 GLN 70 H 0.02 0.37 -0.17 -0.55 8.47 8.15 3gkoA1 GLN 70 HA 0.00 0.14 0.80 -0.75 4.36 4.55 3gkoA1 GLN 70 HB2 -0.01 0.02 0.04 -0.04 2.15 2.16 3gkoA1 GLN 70 HB3 -0.01 -0.08 0.14 -0.04 2.02 2.02 3gkoA1 GLN 70 HG2 -0.01 -0.02 -0.10 -0.04 2.40 2.23 3gkoA1 GLN 70 HG3 -0.00 0.14 -0.01 -0.04 2.39 2.48 3gkoA1 GLN 70 HE21 -0.02 -0.05 -0.02 -0.04 6.97 6.84 3gkoA1 GLN 70 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 3gkoA1 ASN 71 H 0.03 0.37 -0.32 -0.55 8.53 8.07 3gkoA1 ASN 71 HA 0.01 0.09 0.76 -0.75 4.76 4.86 3gkoA1 ASN 71 HB2 0.15 0.14 -0.07 -0.04 2.88 3.07 3gkoA1 ASN 71 HB3 0.07 -0.03 0.03 -0.04 2.79 2.82 3gkoA1 ASN 71 HD21 -0.04 -0.08 -0.15 -0.04 7.03 6.72 3gkoA1 ASN 71 HD22 0.02 0.30 -0.05 -0.04 7.74 7.97 3gkoA1 PRO 72 HA -0.13 0.06 0.50 -0.51 4.44 4.36 3gkoA1 PRO 72 HB2 -0.06 0.04 0.03 -0.04 2.28 2.25 3gkoA1 PRO 72 HB3 -0.11 0.02 0.12 -0.04 2.02 2.01 3gkoA1 PRO 72 HG2 -0.03 0.01 0.07 -0.04 2.03 2.03 3gkoA1 PRO 72 HG3 -0.04 0.05 0.03 -0.04 2.03 2.03 3gkoA1 PRO 72 HD2 -0.00 0.05 0.16 -0.04 3.68 3.84 3gkoA1 PRO 72 HD3 -0.01 0.16 0.18 -0.04 3.65 3.93 3gkoA1 VAL 73 H -0.36 0.13 0.13 -0.55 8.24 7.59 3gkoA1 VAL 73 HA -0.57 0.19 0.71 -0.75 4.13 3.70 3gkoA1 VAL 73 HB -0.60 -0.06 0.03 -0.04 2.12 1.45 3gkoA1 VAL 73 HG13 -0.64 0.06 -0.08 -0.04 0.97 0.27 3gkoA1 VAL 73 HG23 -0.55 -0.01 -0.11 -0.04 0.95 0.24 3gkoA1 THR 74 H -0.27 0.16 -0.18 -0.55 8.28 7.43 3gkoA1 THR 74 HA -0.15 0.01 0.42 -0.75 4.39 3.91 3gkoA1 THR 74 HB -0.12 -0.02 0.02 -0.04 4.32 4.16 3gkoA1 THR 74 HG23 -0.30 0.01 -0.23 -0.04 1.22 0.65 3gkoA1 PRO 75 HA -0.08 0.19 0.36 -0.51 4.44 4.40 3gkoA1 PRO 75 HB2 -0.02 -0.06 0.04 -0.04 2.28 2.20 3gkoA1 PRO 75 HB3 0.07 0.07 0.12 -0.04 2.02 2.23 3gkoA1 PRO 75 HG2 -0.07 -0.23 0.06 -0.04 2.03 1.75 3gkoA1 PRO 75 HG3 0.24 0.18 0.14 -0.04 2.03 2.55 3gkoA1 PRO 75 HD2 -0.00 0.16 0.42 -0.04 3.68 4.22 3gkoA1 PRO 75 HD3 0.02 0.13 0.12 -0.04 3.65 3.89 3gkoA1 PRO 76 HA -0.02 0.20 0.38 -0.51 4.44 4.49 3gkoA1 PRO 76 HB2 -0.07 0.02 -0.09 -0.04 2.28 2.09 3gkoA1 PRO 76 HB3 -0.08 0.12 0.05 -0.04 2.02 2.07 3gkoA1 PRO 76 HG2 -0.10 -0.02 -0.01 -0.04 2.03 1.86 3gkoA1 PRO 76 HG3 -0.12 0.13 -0.03 -0.04 2.03 1.97 3gkoA1 PRO 76 HD2 -0.09 0.06 0.18 -0.04 3.68 3.79 3gkoA1 PRO 76 HD3 -0.12 0.22 0.17 -0.04 3.65 3.87 3gkoA1 GLU 77 H -0.27 0.11 -0.34 -0.55 8.60 7.55 3gkoA1 GLU 77 HA -0.31 0.07 0.28 -0.75 4.29 3.57 3gkoA1 GLU 77 HB2 -1.41 -0.03 -0.02 -0.04 2.09 0.59 3gkoA1 GLU 77 HB3 -1.42 0.05 -0.10 -0.04 1.99 0.49 3gkoA1 GLU 77 HG2 -0.69 0.06 -0.04 -0.04 2.34 1.62 3gkoA1 GLU 77 HG3 -0.29 0.01 -0.05 -0.04 2.34 1.97 3gkoA1 LEU 78 H -0.27 0.21 -0.38 -0.55 8.37 7.38 3gkoA1 LEU 78 HA -0.19 0.02 0.36 -0.75 4.35 3.79 3gkoA1 LEU 78 HB2 -0.07 -0.04 -0.01 -0.04 1.64 1.47 3gkoA1 LEU 78 HB3 -0.07 0.19 -0.11 -0.04 1.64 1.62 3gkoA1 LEU 78 HG -0.03 0.07 -0.37 -0.04 1.64 1.27 3gkoA1 LEU 78 HD13 -0.06 -0.03 -0.05 -0.04 0.93 0.75 3gkoA1 LEU 78 HD23 -0.02 0.03 -0.05 -0.04 0.89 0.81 3gkoA1 PHE 79 H 0.04 0.40 -0.25 -0.55 8.34 7.98 3gkoA1 PHE 79 HA -0.10 0.11 0.27 -0.75 4.62 4.14 3gkoA1 PHE 79 HB2 -0.12 0.06 -0.11 -0.04 3.15 2.94 3gkoA1 PHE 79 HB3 -0.11 -0.01 -0.02 -0.04 3.06 2.88 3gkoA1 PHE 79 HD2 -0.08 0.09 -0.15 -0.04 7.28 7.10 3gkoA1 PHE 79 HE2 -0.04 0.02 -0.37 -0.04 7.38 6.95 3gkoA1 PHE 79 HZ -0.02 0.10 -0.08 -0.04 7.32 7.28 3gkoA1 GLY 80 H -0.05 0.68 -0.29 -0.55 8.43 8.23 3gkoA1 GLY 80 HA2 -0.22 0.01 0.30 -0.51 4.01 3.59 3gkoA1 GLY 80 HA3 -0.11 0.07 0.19 -0.51 4.01 3.65 3gkoA1 SER 81 H -0.16 0.42 -0.38 -0.55 8.46 7.80 3gkoA1 SER 81 HA -0.09 -0.01 0.35 -0.75 4.49 4.00 3gkoA1 SER 81 HB2 -0.13 0.15 0.13 -0.04 3.95 4.06 3gkoA1 SER 81 HB3 -0.09 -0.13 -0.06 -0.04 3.93 3.61 3gkoA1 ILE 82 H -0.16 0.65 -0.12 -0.55 8.25 8.07 3gkoA1 ILE 82 HA -0.10 -0.04 0.38 -0.75 4.18 3.67 3gkoA1 ILE 82 HB -0.20 0.14 0.09 -0.04 1.89 1.89 3gkoA1 ILE 82 HG12 -0.06 -0.09 -0.02 -0.04 1.49 1.28 3gkoA1 ILE 82 HG13 -0.08 0.11 0.01 -0.04 1.21 1.20 3gkoA1 ILE 82 HG23 -0.10 -0.01 -0.17 -0.04 0.93 0.62 3gkoA1 ILE 82 HD13 -0.01 0.01 -0.10 -0.04 0.88 0.74 3gkoA1 LEU 83 H -0.38 0.66 -0.15 -0.55 8.37 7.96 3gkoA1 LEU 83 HA -0.25 0.02 0.35 -0.75 4.35 3.72 3gkoA1 LEU 83 HB2 -0.78 0.09 0.03 -0.04 1.64 0.93 3gkoA1 LEU 83 HB3 -0.33 0.06 0.08 -0.04 1.64 1.40 3gkoA1 LEU 83 HG 0.11 -0.05 -0.23 -0.04 1.64 1.43 3gkoA1 LEU 83 HD13 -0.11 -0.01 -0.08 -0.04 0.93 0.69 3gkoA1 LEU 83 HD23 -0.15 -0.01 -0.10 -0.04 0.89 0.59 3gkoA1 GLY 84 H -0.10 0.65 -0.17 -0.55 8.43 8.26 3gkoA1 GLY 84 HA2 0.14 -0.03 0.38 -0.51 4.01 3.99 3gkoA1 GLY 84 HA3 -0.01 0.08 0.29 -0.51 4.01 3.85 3gkoA1 THR 85 H -0.05 0.61 -0.21 -0.55 8.28 8.09 3gkoA1 THR 85 HA -0.02 -0.02 0.34 -0.75 4.39 3.93 3gkoA1 THR 85 HB -0.05 0.15 0.12 -0.04 4.32 4.50 3gkoA1 THR 85 HG23 -0.04 -0.04 -0.09 -0.04 1.22 1.02 3gkoA1 HIS 86 H -0.03 0.51 -0.30 -0.55 8.41 8.05 3gkoA1 HIS 86 HA -0.17 -0.01 0.34 -0.75 4.63 4.04 3gkoA1 HIS 86 HB2 -0.25 0.02 0.08 -0.04 3.26 3.08 3gkoA1 HIS 86 HB3 -0.42 0.24 0.15 -0.04 3.20 3.13 3gkoA1 HIS 86 HD2 -0.21 0.00 -0.00 -0.04 6.97 6.72 3gkoA1 HIS 86 HE1 -0.23 -0.04 -0.08 -0.04 7.75 7.36 3gkoA1 PHE 87 H -0.06 0.39 -0.21 -0.55 8.34 7.90 3gkoA1 PHE 87 HA -0.14 -0.01 0.44 -0.75 4.62 4.16 3gkoA1 PHE 87 HB2 -0.05 0.14 0.11 -0.04 3.15 3.31 3gkoA1 PHE 87 HB3 -0.01 -0.04 -0.02 -0.04 3.06 2.95 3gkoA1 PHE 87 HD2 0.09 0.04 0.01 -0.04 7.28 7.38 3gkoA1 PHE 87 HE2 0.05 -0.03 -0.08 -0.04 7.38 7.27 3gkoA1 PHE 87 HZ 0.01 0.03 0.00 -0.04 7.32 7.32 3gkoA1 ILE 88 H 0.03 0.34 -0.15 -0.55 8.25 7.93 3gkoA1 ILE 88 HA -0.00 0.27 0.54 -0.75 4.18 4.24 3gkoA1 ILE 88 HB 0.01 0.00 0.08 -0.04 1.89 1.94 3gkoA1 ILE 88 HG12 -0.01 0.06 0.02 -0.04 1.49 1.52 3gkoA1 ILE 88 HG13 -0.02 0.09 -0.23 -0.04 1.21 1.01 3gkoA1 ILE 88 HG23 -0.01 0.00 -0.27 -0.04 0.93 0.61 3gkoA1 ILE 88 HD13 0.00 -0.05 -0.18 -0.04 0.88 0.61 3gkoA1 GLU 89 H -0.14 0.33 -0.38 -0.55 8.60 7.87 3gkoA1 GLU 89 HA -0.07 0.14 0.80 -0.75 4.29 4.41 3gkoA1 GLU 89 HB2 -0.14 0.05 0.07 -0.04 2.09 2.04 3gkoA1 GLU 89 HB3 -0.09 -0.07 0.01 -0.04 1.99 1.80 3gkoA1 GLU 89 HG2 -0.04 -0.04 -0.07 -0.04 2.34 2.16 3gkoA1 GLU 89 HG3 -0.06 0.23 -0.02 -0.04 2.34 2.45 3gkoA1 LYS 90 H -0.38 0.54 0.04 -0.55 8.42 8.06 3gkoA1 LYS 90 HA -0.33 0.04 0.50 -0.75 4.32 3.78 3gkoA1 LYS 90 HB2 -0.78 -0.00 0.11 -0.04 1.87 1.16 3gkoA1 LYS 90 HB3 -0.97 0.03 0.14 -0.04 1.79 0.95 3gkoA1 LYS 90 HG2 -0.65 -0.05 -0.04 -0.04 1.46 0.67 3gkoA1 LYS 90 HG3 -1.37 -0.04 -0.20 -0.04 1.46 -0.19 3gkoA1 LYS 90 HD2 -0.30 0.03 0.11 -0.04 1.69 1.49 3gkoA1 LYS 90 HD3 -0.22 -0.00 0.02 -0.04 1.68 1.44 3gkoA1 LYS 90 HE2 -0.10 -0.02 -0.01 -0.04 2.99 2.81 3gkoA1 LYS 90 HE3 -0.20 -0.03 -0.00 -0.04 2.99 2.72 3gkoA1 TYR 91 H -0.16 0.50 -0.07 -0.55 8.29 8.00 3gkoA1 TYR 91 HA 0.03 0.10 0.93 -0.75 4.56 4.86 3gkoA1 TYR 91 HB2 -0.11 0.13 0.21 -0.04 3.06 3.24 3gkoA1 TYR 91 HB3 -0.04 -0.11 0.03 -0.04 2.98 2.82 3gkoA1 TYR 91 HD2 0.09 0.07 0.04 -0.04 7.15 7.31 3gkoA1 TYR 91 HE2 0.13 -0.01 -0.05 -0.04 6.85 6.88 3gkoA1 ASN 92 H 0.12 0.17 0.10 -0.55 8.53 8.38 3gkoA1 ASN 92 HA 0.05 0.19 0.31 -0.75 4.76 4.55 3gkoA1 ASN 92 HB2 0.11 -0.06 0.10 -0.04 2.88 2.98 3gkoA1 ASN 92 HB3 0.09 -0.00 0.04 -0.04 2.79 2.88 3gkoA1 ASN 92 HD21 0.02 0.02 0.04 -0.04 7.03 7.07 3gkoA1 ASN 92 HD22 0.05 -0.04 0.05 -0.04 7.74 7.76 3gkoA1 HIS 93 H 0.35 0.03 -0.26 -0.55 8.41 7.99 3gkoA1 HIS 93 HA -0.14 0.19 0.71 -0.75 4.63 4.63 3gkoA1 HIS 93 HB2 -0.02 -0.06 0.19 -0.04 3.26 3.34 3gkoA1 HIS 93 HB3 0.01 -0.01 0.06 -0.04 3.20 3.21 3gkoA1 HIS 93 HD2 -0.02 0.05 -0.13 -0.04 6.97 6.83 3gkoA1 HIS 93 HE1 -0.04 -0.01 -0.09 -0.04 7.75 7.57 3gkoA1 ILE 94 H -0.32 0.47 -0.27 -0.55 8.25 7.58 3gkoA1 ILE 94 HA -0.36 0.03 0.84 -0.75 4.18 3.93 3gkoA1 ILE 94 HB -0.08 0.24 0.16 -0.04 1.89 2.17 3gkoA1 ILE 94 HG12 -0.74 -0.11 -0.09 -0.04 1.49 0.50 3gkoA1 ILE 94 HG13 -0.22 -0.01 -0.01 -0.04 1.21 0.93 3gkoA1 ILE 94 HG23 -0.09 -0.03 -0.12 -0.04 0.93 0.65 3gkoA1 ILE 94 HD13 -0.26 -0.01 -0.16 -0.04 0.88 0.41 3gkoA1 HIS 95 H -0.15 0.28 0.44 -0.55 8.41 8.43 3gkoA1 HIS 95 HA -0.02 0.29 1.04 -0.75 4.63 5.19 3gkoA1 HIS 95 HB2 0.00 -0.05 0.04 -0.04 3.26 3.21 3gkoA1 HIS 95 HB3 -0.00 -0.00 0.17 -0.04 3.20 3.32 3gkoA1 HIS 95 HD2 0.03 -0.12 -0.00 -0.04 6.97 6.84 3gkoA1 HIS 95 HE1 0.04 0.14 0.05 -0.04 7.75 7.93 3gkoA1 ALA 96 H -0.04 0.38 0.21 -0.55 8.40 8.40 3gkoA1 ALA 96 HA -0.09 0.37 0.90 -0.75 4.34 4.76 3gkoA1 ALA 96 HB3 -0.11 -0.02 -0.04 -0.04 1.41 1.21 3gkoA1 ALA 97 H -0.23 0.69 0.35 -0.55 8.40 8.66 3gkoA1 ALA 97 HA -0.23 0.17 1.00 -0.75 4.34 4.52 3gkoA1 ALA 97 HB3 -0.02 -0.02 0.12 -0.04 1.41 1.44 3gkoA1 HIS 98 H -0.13 0.74 0.32 -0.55 8.41 8.80 3gkoA1 HIS 98 HA -0.04 0.18 1.01 -0.75 4.63 5.03 3gkoA1 HIS 98 HB2 -0.08 -0.05 0.20 -0.04 3.26 3.30 3gkoA1 HIS 98 HB3 -0.05 -0.01 -0.02 -0.04 3.20 3.08 3gkoA1 HIS 98 HD2 -0.06 0.04 -0.24 -0.04 6.97 6.67 3gkoA1 HIS 98 HE1 -0.01 0.02 -0.14 -0.04 7.75 7.58 3gkoA1 VAL 99 H -0.00 0.82 0.34 -0.55 8.24 8.84 3gkoA1 VAL 99 HA -0.03 0.34 1.23 -0.75 4.13 4.92 3gkoA1 VAL 99 HB -0.05 -0.03 0.21 -0.04 2.12 2.20 3gkoA1 VAL 99 HG13 -0.05 -0.01 -0.14 -0.04 0.97 0.72 3gkoA1 VAL 99 HG23 -0.04 0.01 -0.13 -0.04 0.95 0.75 3gkoA1 ASN 100 H -0.02 0.68 0.43 -0.55 8.53 9.08 3gkoA1 ASN 100 HA -0.03 0.31 1.18 -0.75 4.76 5.47 3gkoA1 ASN 100 HB2 -0.02 -0.03 0.01 -0.04 2.88 2.80 3gkoA1 ASN 100 HB3 -0.02 -0.08 0.16 -0.04 2.79 2.81 3gkoA1 ASN 100 HD21 -0.04 -0.03 -0.08 -0.04 7.03 6.84 3gkoA1 ASN 100 HD22 -0.04 -0.04 0.01 -0.04 7.74 7.64 3gkoA1 ILE 101 H -0.04 0.60 0.38 -0.55 8.25 8.64 3gkoA1 ILE 101 HA -0.01 0.29 1.10 -0.75 4.18 4.81 3gkoA1 ILE 101 HB -0.02 -0.08 0.08 -0.04 1.89 1.83 3gkoA1 ILE 101 HG12 0.09 0.06 -0.14 -0.04 1.49 1.46 3gkoA1 ILE 101 HG13 0.01 -0.09 -0.56 -0.04 1.21 0.53 3gkoA1 ILE 101 HG23 -0.01 0.00 -0.19 -0.04 0.93 0.69 3gkoA1 ILE 101 HD13 0.16 0.02 -0.13 -0.04 0.88 0.88 3gkoA1 VAL 102 H -0.06 0.63 0.35 -0.55 8.24 8.61 3gkoA1 VAL 102 HA -0.12 0.14 0.98 -0.75 4.13 4.37 3gkoA1 VAL 102 HB -0.13 -0.05 0.22 -0.04 2.12 2.12 3gkoA1 VAL 102 HG13 -0.24 0.00 -0.17 -0.04 0.97 0.53 3gkoA1 VAL 102 HG23 -0.05 -0.01 -0.10 -0.04 0.95 0.76 3gkoA1 CYS 103 H -0.17 0.72 0.38 -0.55 8.50 8.88 3gkoA1 CYS 103 HA -0.21 0.14 1.03 -0.75 4.58 4.78 3gkoA1 CYS 103 HB2 -0.15 -0.01 0.32 -0.04 2.97 3.08 3gkoA1 CYS 103 HB3 -0.12 0.06 0.10 -0.04 2.97 2.96 3gkoA1 HIS 104 H -0.15 0.62 0.40 -0.55 8.41 8.73 3gkoA1 HIS 104 HA -0.13 0.15 0.73 -0.75 4.63 4.62 3gkoA1 HIS 104 HB2 -0.19 -0.01 -0.02 -0.04 3.26 3.00 3gkoA1 HIS 104 HB3 -0.33 0.02 -0.01 -0.04 3.20 2.84 3gkoA1 HIS 104 HD2 0.01 -0.04 -0.41 -0.04 6.97 6.49 3gkoA1 HIS 104 HE1 -0.03 -0.02 -0.11 -0.04 7.75 7.54 3gkoA1 ARG 105 H -0.14 0.23 0.15 -0.55 8.46 8.16 3gkoA1 ARG 105 HA -0.06 0.08 0.68 -0.75 4.34 4.29 3gkoA1 ARG 105 HB2 -0.09 0.11 0.14 -0.04 1.90 2.02 3gkoA1 ARG 105 HB3 -0.00 -0.08 0.04 -0.04 1.80 1.71 3gkoA1 ARG 105 HG2 0.03 -0.08 -0.03 -0.04 1.67 1.55 3gkoA1 ARG 105 HG3 -0.01 0.11 0.01 -0.04 1.67 1.75 3gkoA1 ARG 105 HD2 0.09 -0.07 -0.06 -0.04 3.22 3.14 3gkoA1 ARG 105 HD3 0.02 0.11 -0.01 -0.04 3.22 3.30 3gkoA1 TRP 106 H 0.11 0.24 0.06 -0.55 7.97 7.83 3gkoA1 TRP 106 HA 0.07 0.14 0.56 -0.75 4.62 4.64 3gkoA1 TRP 106 HB2 -0.18 0.06 0.05 -0.04 3.23 3.13 3gkoA1 TRP 106 HB3 -0.23 -0.04 -0.00 -0.04 3.23 2.91 3gkoA1 TRP 106 HD1 -0.07 -0.05 -0.25 -0.04 7.22 6.81 3gkoA1 TRP 106 HE1 0.08 -0.03 -0.14 -0.04 10.20 10.07 3gkoA1 TRP 106 HE3 0.11 -0.03 -0.40 -0.04 7.59 7.24 3gkoA1 TRP 106 HZ2 0.02 -0.02 -0.07 -0.04 7.44 7.33 3gkoA1 TRP 106 HZ3 0.07 -0.08 -0.11 -0.04 7.13 6.96 3gkoA1 TRP 106 HH2 0.03 -0.02 -0.03 -0.04 7.19 7.13 3gkoA1 THR 107 H 0.27 0.51 0.15 -0.55 8.28 8.67 3gkoA1 THR 107 HA 0.21 0.09 0.74 -0.75 4.39 4.68 3gkoA1 THR 107 HB 0.15 -0.00 0.17 -0.04 4.32 4.60 3gkoA1 THR 107 HG23 0.11 0.06 -0.02 -0.04 1.22 1.33 3gkoA1 ARG 108 H 0.21 0.11 0.23 -0.55 8.46 8.45 3gkoA1 ARG 108 HA -0.13 0.12 0.53 -0.75 4.34 4.10 3gkoA1 ARG 108 HB2 0.12 -0.00 0.19 -0.04 1.90 2.17 3gkoA1 ARG 108 HB3 0.05 -0.07 0.14 -0.04 1.80 1.87 3gkoA1 ARG 108 HG2 -0.09 0.04 -0.01 -0.04 1.67 1.56 3gkoA1 ARG 108 HG3 -0.30 0.10 0.17 -0.04 1.67 1.59 3gkoA1 ARG 108 HD2 -0.00 -0.11 -0.02 -0.04 3.22 3.04 3gkoA1 ARG 108 HD3 -0.06 0.13 -0.13 -0.04 3.22 3.12 3gkoA1 MET 109 H -0.21 0.63 0.41 -0.55 8.47 8.76 3gkoA1 MET 109 HA 0.00 0.07 0.53 -0.75 4.52 4.36 3gkoA1 MET 109 HB2 -0.16 0.05 0.03 -0.04 2.15 2.03 3gkoA1 MET 109 HB3 -0.07 -0.00 -0.17 -0.04 2.03 1.74 3gkoA1 MET 109 HG2 0.00 0.00 -0.10 -0.04 2.63 2.50 3gkoA1 MET 109 HG3 -0.02 -0.04 -0.37 -0.04 2.56 2.09 3gkoA1 MET 109 HE3 -0.00 0.00 -0.10 -0.04 2.10 1.95 3gkoA1 ASP 110 H 0.00 0.19 0.15 -0.55 8.40 8.19 3gkoA1 ASP 110 HA -0.00 0.22 0.63 -0.75 4.63 4.73 3gkoA1 ASP 110 HB2 0.01 -0.02 0.11 -0.04 2.71 2.77 3gkoA1 ASP 110 HB3 0.01 -0.08 -0.17 -0.04 2.70 2.42 3gkoA1 ILE 111 H 0.01 0.87 0.18 -0.55 8.25 8.76 3gkoA1 ILE 111 HA -0.00 0.13 0.95 -0.75 4.18 4.51 3gkoA1 ILE 111 HB 0.05 0.08 0.10 -0.04 1.89 2.08 3gkoA1 ILE 111 HG12 -0.01 -0.05 -0.35 -0.04 1.49 1.05 3gkoA1 ILE 111 HG13 -0.03 0.00 -0.06 -0.04 1.21 1.08 3gkoA1 ILE 111 HG23 0.01 0.00 -0.09 -0.04 0.93 0.81 3gkoA1 ILE 111 HD13 -0.04 0.04 -0.08 -0.04 0.88 0.76 3gkoA1 ASP 112 H 0.00 0.18 0.11 -0.55 8.40 8.14 3gkoA1 ASP 112 HA 0.00 0.03 0.32 -0.75 4.63 4.23 3gkoA1 ASP 112 HB2 0.00 0.18 -0.09 -0.04 2.71 2.77 3gkoA1 ASP 112 HB3 0.00 0.02 0.21 -0.04 2.70 2.89 3gkoA1 GLY 113 H 0.00 0.03 -0.40 -0.55 8.43 7.52 3gkoA1 GLY 113 HA2 0.00 -0.02 0.18 -0.51 4.01 3.67 3gkoA1 GLY 113 HA3 0.00 0.11 0.42 -0.51 4.01 4.03 3gkoA1 LYS 114 H -0.00 0.35 -0.46 -0.55 8.42 7.76 3gkoA1 LYS 114 HA -0.01 0.23 0.94 -0.75 4.32 4.72 3gkoA1 LYS 114 HB2 -0.02 0.05 0.04 -0.04 1.87 1.90 3gkoA1 LYS 114 HB3 -0.03 0.05 -0.01 -0.04 1.79 1.75 3gkoA1 LYS 114 HG2 -0.01 0.02 -0.08 -0.04 1.46 1.35 3gkoA1 LYS 114 HG3 -0.01 0.07 -0.35 -0.04 1.46 1.12 3gkoA1 LYS 114 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.59 3gkoA1 LYS 114 HD3 -0.02 -0.02 -0.02 -0.04 1.68 1.58 3gkoA1 LYS 114 HE2 -0.01 0.03 -0.02 -0.04 2.99 2.96 3gkoA1 LYS 114 HE3 -0.01 -0.05 -0.01 -0.04 2.99 2.88 3gkoA1 PRO 115 HA -0.02 0.16 0.55 -0.51 4.44 4.62 3gkoA1 PRO 115 HB2 -0.03 -0.00 0.07 -0.04 2.28 2.28 3gkoA1 PRO 115 HB3 -0.01 0.05 0.03 -0.04 2.02 2.05 3gkoA1 PRO 115 HG2 0.00 0.02 0.06 -0.04 2.03 2.07 3gkoA1 PRO 115 HG3 0.00 0.02 0.01 -0.04 2.03 2.02 3gkoA1 PRO 115 HD2 -0.02 0.10 0.20 -0.04 3.68 3.92 3gkoA1 PRO 115 HD3 -0.01 0.20 0.18 -0.04 3.65 3.97 3gkoA1 HIS 116 H -0.01 0.75 0.40 -0.55 8.41 9.01 3gkoA1 HIS 116 HA -0.15 0.16 0.63 -0.75 4.63 4.52 3gkoA1 HIS 116 HB2 -0.16 0.01 0.10 -0.04 3.26 3.17 3gkoA1 HIS 116 HB3 -0.27 -0.06 0.21 -0.04 3.20 3.04 3gkoA1 HIS 116 HD2 -0.14 0.02 0.01 -0.04 6.97 6.81 3gkoA1 HIS 116 HE1 -1.50 0.05 -0.06 -0.04 7.75 6.21 3gkoA1 PRO 117 HA -0.10 0.11 0.52 -0.51 4.44 4.46 3gkoA1 PRO 117 HB2 -0.03 0.12 0.01 -0.04 2.28 2.34 3gkoA1 PRO 117 HB3 -0.13 0.05 0.07 -0.04 2.02 1.97 3gkoA1 PRO 117 HG2 -0.69 -0.03 0.07 -0.04 2.03 1.35 3gkoA1 PRO 117 HG3 -0.33 0.06 0.07 -0.04 2.03 1.79 3gkoA1 PRO 117 HD2 -1.66 0.03 0.25 -0.04 3.68 2.26 3gkoA1 PRO 117 HD3 -0.44 0.23 0.23 -0.04 3.65 3.64 3gkoA1 HIS 118 H 0.03 0.00 -0.19 -0.55 8.41 7.70 3gkoA1 HIS 118 HA 0.00 0.24 0.60 -0.75 4.63 4.72 3gkoA1 HIS 118 HB2 0.12 -0.03 0.18 -0.04 3.26 3.49 3gkoA1 HIS 118 HB3 0.07 0.12 -0.10 -0.04 3.20 3.25 3gkoA1 HIS 118 HD2 0.04 -0.01 -0.15 -0.04 6.97 6.80 3gkoA1 HIS 118 HE1 0.05 0.01 -0.03 -0.04 7.75 7.74 3gkoA1 SER 119 H -0.33 0.22 0.02 -0.55 8.46 7.83 3gkoA1 SER 119 HA -0.15 0.20 0.95 -0.75 4.49 4.74 3gkoA1 SER 119 HB2 -0.67 -0.01 -0.05 -0.04 3.95 3.18 3gkoA1 SER 119 HB3 -0.48 -0.04 0.07 -0.04 3.93 3.44 3gkoA1 PHE 120 H 0.04 0.23 0.15 -0.55 8.34 8.21 3gkoA1 PHE 120 HA 0.06 0.21 0.95 -0.75 4.62 5.08 3gkoA1 PHE 120 HB2 -0.19 -0.03 -0.15 -0.04 3.15 2.75 3gkoA1 PHE 120 HB3 0.21 0.00 -0.33 -0.04 3.06 2.90 3gkoA1 PHE 120 HD2 -0.06 0.03 -0.32 -0.04 7.28 6.89 3gkoA1 PHE 120 HE2 -0.02 0.06 -0.12 -0.04 7.38 7.25 3gkoA1 PHE 120 HZ -0.02 0.34 -0.19 -0.04 7.32 7.40 3gkoA1 ILE 121 H 0.36 0.75 0.23 -0.55 8.25 9.04 3gkoA1 ILE 121 HA 0.37 0.16 0.92 -0.75 4.18 4.87 3gkoA1 ILE 121 HB 0.12 0.00 -0.14 -0.04 1.89 1.83 3gkoA1 ILE 121 HG12 0.11 0.01 -0.42 -0.04 1.49 1.15 3gkoA1 ILE 121 HG13 0.14 -0.02 0.04 -0.04 1.21 1.33 3gkoA1 ILE 121 HG23 0.12 0.03 -0.06 -0.04 0.93 0.98 3gkoA1 ILE 121 HD13 0.06 -0.00 -0.05 -0.04 0.88 0.85 3gkoA1 ARG 122 H 0.25 0.17 0.09 -0.55 8.46 8.42 3gkoA1 ARG 122 HA -0.19 0.35 0.69 -0.75 4.34 4.44 3gkoA1 ARG 122 HB2 -0.70 0.03 0.12 -0.04 1.90 1.32 3gkoA1 ARG 122 HB3 -0.07 -0.07 0.23 -0.04 1.80 1.85 3gkoA1 ARG 122 HG2 -0.23 -0.06 0.02 -0.04 1.67 1.36 3gkoA1 ARG 122 HG3 -0.13 -0.10 -0.09 -0.04 1.67 1.31 3gkoA1 ARG 122 HD2 -0.22 -0.03 0.02 -0.04 3.22 2.95 3gkoA1 ARG 122 HD3 -0.24 0.10 0.02 -0.04 3.22 3.05 3gkoA1 ASP 123 H 0.04 0.26 0.02 -0.55 8.40 8.18 3gkoA1 ASP 123 HA 0.03 0.07 0.71 -0.75 4.63 4.69 3gkoA1 ASP 123 HB2 0.05 0.00 0.08 -0.04 2.71 2.80 3gkoA1 ASP 123 HB3 0.07 -0.01 0.02 -0.04 2.70 2.74 3gkoA1 SER 124 H -0.00 0.22 0.06 -0.55 8.46 8.19 3gkoA1 SER 124 HA -0.00 -0.02 0.43 -0.75 4.49 4.15 3gkoA1 SER 124 HB2 0.02 -0.02 -0.04 -0.04 3.95 3.87 3gkoA1 SER 124 HB3 0.03 0.62 0.70 -0.04 3.93 5.24 3gkoA1 GLU 125 H -0.01 0.15 0.20 -0.55 8.60 8.39 3gkoA1 GLU 125 HA -0.03 0.14 0.63 -0.75 4.29 4.28 3gkoA1 GLU 125 HB2 -0.01 -0.05 0.13 -0.04 2.09 2.12 3gkoA1 GLU 125 HB3 -0.00 0.03 0.07 -0.04 1.99 2.05 3gkoA1 GLU 125 HG2 -0.01 -0.02 0.05 -0.04 2.34 2.32 3gkoA1 GLU 125 HG3 -0.00 0.00 0.12 -0.04 2.34 2.41 3gkoA1 GLU 126 H 0.02 -0.09 -0.25 -0.55 8.60 7.74 3gkoA1 GLU 126 HA 0.03 0.11 0.50 -0.75 4.29 4.18 3gkoA1 GLU 126 HB2 0.04 -0.04 0.07 -0.04 2.09 2.13 3gkoA1 GLU 126 HB3 0.07 -0.01 0.04 -0.04 1.99 2.06 3gkoA1 GLU 126 HG2 0.16 0.08 -0.21 -0.04 2.34 2.33 3gkoA1 GLU 126 HG3 0.09 -0.01 -0.11 -0.04 2.34 2.27 3gkoA1 LYS 127 H 0.05 0.58 0.41 -0.55 8.42 8.91 3gkoA1 LYS 127 HA -0.01 0.33 1.06 -0.75 4.32 4.95 3gkoA1 LYS 127 HB2 -0.01 -0.14 -0.01 -0.04 1.87 1.67 3gkoA1 LYS 127 HB3 -0.08 -0.01 0.05 -0.04 1.79 1.71 3gkoA1 LYS 127 HG2 0.01 0.14 -0.08 -0.04 1.46 1.49 3gkoA1 LYS 127 HG3 -0.01 -0.11 -0.08 -0.04 1.46 1.22 3gkoA1 LYS 127 HD2 -0.09 -0.04 -0.17 -0.04 1.69 1.35 3gkoA1 LYS 127 HD3 0.00 0.20 -0.25 -0.04 1.68 1.59 3gkoA1 LYS 127 HE2 0.04 0.23 -0.01 -0.04 2.99 3.22 3gkoA1 LYS 127 HE3 0.14 -0.11 -0.07 -0.04 2.99 2.91 3gkoA1 ARG 128 H -0.06 0.48 0.35 -0.55 8.46 8.67 3gkoA1 ARG 128 HA 0.16 0.23 1.09 -0.75 4.34 5.06 3gkoA1 ARG 128 HB2 -0.16 0.01 0.09 -0.04 1.90 1.80 3gkoA1 ARG 128 HB3 -0.21 -0.03 0.21 -0.04 1.80 1.74 3gkoA1 ARG 128 HG2 -0.15 -0.04 -0.13 -0.04 1.67 1.31 3gkoA1 ARG 128 HG3 -0.01 0.11 0.17 -0.04 1.67 1.90 3gkoA1 ARG 128 HD2 -1.92 0.01 0.03 -0.04 3.22 1.31 3gkoA1 ARG 128 HD3 -0.63 -0.01 0.03 -0.04 3.22 2.56 3gkoA1 ASN 129 H -0.03 0.71 0.36 -0.55 8.53 9.01 3gkoA1 ASN 129 HA -0.09 0.29 1.25 -0.75 4.76 5.46 3gkoA1 ASN 129 HB2 -0.10 -0.05 -0.09 -0.04 2.88 2.60 3gkoA1 ASN 129 HB3 -0.08 0.08 0.15 -0.04 2.79 2.90 3gkoA1 ASN 129 HD21 -0.02 -0.02 -0.27 -0.04 7.03 6.68 3gkoA1 ASN 129 HD22 -0.06 -0.01 -0.32 -0.04 7.74 7.32 3gkoA1 VAL 130 H -0.08 0.53 0.43 -0.55 8.24 8.58 3gkoA1 VAL 130 HA -0.11 0.29 0.86 -0.75 4.13 4.42 3gkoA1 VAL 130 HB -0.09 0.01 -0.05 -0.04 2.12 1.94 3gkoA1 VAL 130 HG13 -0.10 -0.05 -0.25 -0.04 0.97 0.53 3gkoA1 VAL 130 HG23 -0.07 0.03 -0.17 -0.04 0.95 0.69 3gkoA1 GLN 131 H -0.06 0.59 0.31 -0.55 8.47 8.77 3gkoA1 GLN 131 HA -0.03 0.21 0.92 -0.75 4.36 4.71 3gkoA1 GLN 131 HB2 -0.04 -0.00 -0.00 -0.04 2.15 2.06 3gkoA1 GLN 131 HB3 -0.03 -0.05 0.21 -0.04 2.02 2.11 3gkoA1 GLN 131 HG2 -0.02 -0.02 -0.08 -0.04 2.40 2.25 3gkoA1 GLN 131 HG3 0.01 -0.01 -0.22 -0.04 2.39 2.13 3gkoA1 GLN 131 HE21 0.03 -0.04 -0.34 -0.04 6.97 6.59 3gkoA1 GLN 131 HE22 0.07 -0.02 -0.25 -0.04 7.69 7.45 3gkoA1 VAL 132 H -0.02 0.92 0.29 -0.55 8.24 8.88 3gkoA1 VAL 132 HA 0.00 0.27 1.10 -0.75 4.13 4.76 3gkoA1 VAL 132 HB -0.05 -0.00 0.09 -0.04 2.12 2.12 3gkoA1 VAL 132 HG13 -0.04 -0.02 -0.36 -0.04 0.97 0.51 3gkoA1 VAL 132 HG23 -0.09 -0.02 -0.17 -0.04 0.95 0.63 3gkoA1 ASP 133 H 0.03 0.76 0.29 -0.55 8.40 8.94 3gkoA1 ASP 133 HA -0.02 0.23 1.10 -0.75 4.63 5.19 3gkoA1 ASP 133 HB2 0.07 -0.02 0.21 -0.04 2.71 2.93 3gkoA1 ASP 133 HB3 0.11 0.02 -0.02 -0.04 2.70 2.77 3gkoA1 VAL 134 H -0.11 0.72 0.33 -0.55 8.24 8.62 3gkoA1 VAL 134 HA -0.01 0.20 0.90 -0.75 4.13 4.46 3gkoA1 VAL 134 HB -0.05 -0.02 0.14 -0.04 2.12 2.14 3gkoA1 VAL 134 HG13 -0.01 -0.00 -0.26 -0.04 0.97 0.65 3gkoA1 VAL 134 HG23 -0.03 -0.02 -0.12 -0.04 0.95 0.74 3gkoA1 VAL 135 H -0.00 0.58 0.15 -0.55 8.24 8.41 3gkoA1 VAL 135 HA -0.03 0.20 1.09 -0.75 4.13 4.64 3gkoA1 VAL 135 HB 0.01 0.02 0.01 -0.04 2.12 2.12 3gkoA1 VAL 135 HG13 0.02 0.03 -0.10 -0.04 0.97 0.88 3gkoA1 VAL 135 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.69 3gkoA1 GLU 136 H 0.03 0.75 0.30 -0.55 8.60 9.14 3gkoA1 GLU 136 HA 0.02 -0.06 0.43 -0.75 4.29 3.93 3gkoA1 GLU 136 HB2 0.08 0.09 0.22 -0.04 2.09 2.44 3gkoA1 GLU 136 HB3 0.08 -0.01 0.24 -0.04 1.99 2.26 3gkoA1 GLU 136 HG2 0.03 -0.04 -0.16 -0.04 2.34 2.13 3gkoA1 GLU 136 HG3 0.04 -0.04 0.07 -0.04 2.34 2.37 3gkoA1 GLY 137 H 0.01 0.11 0.25 -0.55 8.43 8.26 3gkoA1 GLY 137 HA2 0.01 -0.02 0.42 -0.51 4.01 3.91 3gkoA1 GLY 137 HA3 -0.00 0.13 0.57 -0.51 4.01 4.20 3gkoA1 LYS 138 H 0.01 0.60 -0.38 -0.55 8.42 8.09 3gkoA1 LYS 138 HA 0.02 0.16 0.89 -0.75 4.32 4.63 3gkoA1 LYS 138 HB2 0.01 0.02 -0.07 -0.04 1.87 1.79 3gkoA1 LYS 138 HB3 0.02 -0.07 0.13 -0.04 1.79 1.83 3gkoA1 LYS 138 HG2 0.01 0.03 -0.09 -0.04 1.46 1.37 3gkoA1 LYS 138 HG3 0.00 0.05 -0.39 -0.04 1.46 1.09 3gkoA1 LYS 138 HD2 0.01 -0.01 -0.08 -0.04 1.69 1.58 3gkoA1 LYS 138 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 3gkoA1 LYS 138 HE2 0.00 -0.04 -0.04 -0.04 2.99 2.88 3gkoA1 LYS 138 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.91 3gkoA1 GLY 139 H 0.02 -0.02 0.01 -0.55 8.43 7.90 3gkoA1 GLY 139 HA2 0.05 0.04 0.22 -0.51 4.01 3.81 3gkoA1 GLY 139 HA3 0.05 0.16 0.41 -0.51 4.01 4.13 3gkoA1 ILE 140 H 0.11 0.68 0.31 -0.55 8.25 8.80 3gkoA1 ILE 140 HA 0.05 0.27 1.05 -0.75 4.18 4.80 3gkoA1 ILE 140 HB 0.20 -0.09 0.06 -0.04 1.89 2.02 3gkoA1 ILE 140 HG12 0.02 0.10 -0.22 -0.04 1.49 1.36 3gkoA1 ILE 140 HG13 0.06 -0.10 -0.50 -0.04 1.21 0.63 3gkoA1 ILE 140 HG23 0.06 -0.00 -0.27 -0.04 0.93 0.67 3gkoA1 ILE 140 HD13 0.00 -0.01 -0.27 -0.04 0.88 0.57 3gkoA1 ASP 141 H 0.05 0.68 0.31 -0.55 8.40 8.89 3gkoA1 ASP 141 HA 0.05 0.14 0.89 -0.75 4.63 4.96 3gkoA1 ASP 141 HB2 0.05 -0.01 0.21 -0.04 2.71 2.92 3gkoA1 ASP 141 HB3 0.04 0.01 0.01 -0.04 2.70 2.72 3gkoA1 ILE 142 H 0.15 0.29 0.18 -0.55 8.25 8.32 3gkoA1 ILE 142 HA 0.08 0.36 1.28 -0.75 4.18 5.14 3gkoA1 ILE 142 HB 0.27 -0.00 0.10 -0.04 1.89 2.22 3gkoA1 ILE 142 HG12 0.01 0.03 -0.18 -0.04 1.49 1.31 3gkoA1 ILE 142 HG13 0.20 -0.04 -0.47 -0.04 1.21 0.85 3gkoA1 ILE 142 HG23 -0.00 -0.02 -0.19 -0.04 0.93 0.68 3gkoA1 ILE 142 HD13 -0.08 -0.01 -0.10 -0.04 0.88 0.65 3gkoA1 LYS 143 H 0.04 0.63 0.35 -0.55 8.42 8.89 3gkoA1 LYS 143 HA 0.02 0.19 1.02 -0.75 4.32 4.80 3gkoA1 LYS 143 HB2 -0.04 -0.02 0.19 -0.04 1.87 1.96 3gkoA1 LYS 143 HB3 -0.10 0.02 -0.05 -0.04 1.79 1.63 3gkoA1 LYS 143 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 3gkoA1 LYS 143 HG3 0.01 -0.01 -0.19 -0.04 1.46 1.23 3gkoA1 LYS 143 HD2 -0.03 -0.01 -0.08 -0.04 1.69 1.53 3gkoA1 LYS 143 HD3 -0.05 0.00 -0.10 -0.04 1.68 1.49 3gkoA1 LYS 143 HE2 -0.01 -0.00 -0.08 -0.04 2.99 2.85 3gkoA1 LYS 143 HE3 -0.00 0.01 -0.09 -0.04 2.99 2.86 3gkoA1 SER 144 H -0.32 0.64 0.35 -0.55 8.46 8.58 3gkoA1 SER 144 HA -0.27 0.21 1.04 -0.75 4.49 4.71 3gkoA1 SER 144 HB2 -1.45 0.01 0.15 -0.04 3.95 2.63 3gkoA1 SER 144 HB3 -0.20 0.03 0.15 -0.04 3.93 3.87 3gkoA1 SER 145 H -0.39 0.60 0.41 -0.55 8.46 8.53 3gkoA1 SER 145 HA -1.06 0.19 0.85 -0.75 4.49 3.72 3gkoA1 SER 145 HB2 -0.18 0.14 0.05 -0.04 3.95 3.92 3gkoA1 SER 145 HB3 -0.33 -0.03 -0.27 -0.04 3.93 3.27 3gkoA1 LEU 146 H 0.08 0.58 0.45 -0.55 8.37 8.93 3gkoA1 LEU 146 HA 0.25 0.29 1.05 -0.75 4.35 5.19 3gkoA1 LEU 146 HB2 0.28 0.07 0.17 -0.04 1.64 2.12 3gkoA1 LEU 146 HB3 0.56 -0.01 0.09 -0.04 1.64 2.24 3gkoA1 LEU 146 HG 0.31 -0.02 0.15 -0.04 1.64 2.04 3gkoA1 LEU 146 HD13 0.08 0.00 -0.19 -0.04 0.93 0.78 3gkoA1 LEU 146 HD23 -0.03 0.01 -0.08 -0.04 0.89 0.76 3gkoA1 SER 147 H 0.09 0.64 0.39 -0.55 8.46 9.04 3gkoA1 SER 147 HA 0.03 0.41 0.97 -0.75 4.49 5.15 3gkoA1 SER 147 HB2 0.00 -0.03 0.11 -0.04 3.95 4.00 3gkoA1 SER 147 HB3 -0.01 0.03 -0.09 -0.04 3.93 3.82 3gkoA1 GLY 148 H 0.01 0.22 0.08 -0.55 8.43 8.19 3gkoA1 GLY 148 HA2 0.00 0.02 0.27 -0.51 4.01 3.79 3gkoA1 GLY 148 HA3 0.01 0.14 0.43 -0.51 4.01 4.09 3gkoA1 LEU 149 H 0.01 0.30 -0.19 -0.55 8.37 7.94 3gkoA1 LEU 149 HA -0.00 0.12 0.72 -0.75 4.35 4.43 3gkoA1 LEU 149 HB2 0.03 0.05 0.00 -0.04 1.64 1.68 3gkoA1 LEU 149 HB3 -0.00 -0.03 0.17 -0.04 1.64 1.74 3gkoA1 LEU 149 HG -0.09 -0.04 -0.15 -0.04 1.64 1.32 3gkoA1 LEU 149 HD13 -0.03 0.02 -0.05 -0.04 0.93 0.84 3gkoA1 LEU 149 HD23 -0.04 0.00 -0.03 -0.04 0.89 0.79 3gkoA1 THR 150 H -0.03 0.23 0.14 -0.55 8.28 8.08 3gkoA1 THR 150 HA -0.07 0.29 1.01 -0.75 4.39 4.87 3gkoA1 THR 150 HB -0.02 -0.03 0.17 -0.04 4.32 4.39 3gkoA1 THR 150 HG23 -0.02 0.02 -0.12 -0.04 1.22 1.06 3gkoA1 VAL 151 H -0.17 0.55 0.42 -0.55 8.24 8.49 3gkoA1 VAL 151 HA -0.10 0.19 0.95 -0.75 4.13 4.41 3gkoA1 VAL 151 HB -0.42 0.03 0.05 -0.04 2.12 1.74 3gkoA1 VAL 151 HG13 -0.22 -0.00 -0.30 -0.04 0.97 0.41 3gkoA1 VAL 151 HG23 -1.02 0.01 -0.09 -0.04 0.95 -0.20 3gkoA1 LEU 152 H 0.04 0.29 0.21 -0.55 8.37 8.36 3gkoA1 LEU 152 HA 0.14 0.26 0.89 -0.75 4.35 4.89 3gkoA1 LEU 152 HB2 -0.06 0.03 -0.16 -0.04 1.64 1.41 3gkoA1 LEU 152 HB3 -0.04 -0.05 -0.01 -0.04 1.64 1.50 3gkoA1 LEU 152 HG -0.23 0.07 -0.11 -0.04 1.64 1.34 3gkoA1 LEU 152 HD13 -0.48 -0.01 -0.11 -0.04 0.93 0.29 3gkoA1 LEU 152 HD23 -0.15 -0.02 -0.48 -0.04 0.89 0.20 3gkoA1 LYS 153 H 0.11 0.69 0.36 -0.55 8.42 9.03 3gkoA1 LYS 153 HA 0.00 0.11 0.88 -0.75 4.32 4.55 3gkoA1 LYS 153 HB2 -0.16 0.05 0.17 -0.04 1.87 1.88 3gkoA1 LYS 153 HB3 -0.27 0.01 0.00 -0.04 1.79 1.50 3gkoA1 LYS 153 HG2 -0.21 -0.03 0.17 -0.04 1.46 1.34 3gkoA1 LYS 153 HG3 -0.17 0.03 -0.05 -0.04 1.46 1.22 3gkoA1 LYS 153 HD2 -1.22 0.01 0.02 -0.04 1.69 0.46 3gkoA1 LYS 153 HD3 -0.40 -0.09 -0.00 -0.04 1.68 1.15 3gkoA1 LYS 153 HE2 -0.19 0.23 0.12 -0.04 2.99 3.11 3gkoA1 LYS 153 HE3 -0.31 -0.12 0.09 -0.04 2.99 2.62 3gkoA1 SER 154 H -0.06 0.16 0.13 -0.55 8.46 8.15 3gkoA1 SER 154 HA -0.15 0.10 0.65 -0.75 4.49 4.33 3gkoA1 SER 154 HB2 -0.08 0.03 0.07 -0.04 3.95 3.93 3gkoA1 SER 154 HB3 -0.10 -0.00 0.03 -0.04 3.93 3.82 3gkoA1 THR 155 H -0.06 0.23 -0.08 -0.55 8.28 7.81 3gkoA1 THR 155 HA -0.00 0.18 0.41 -0.75 4.39 4.21 3gkoA1 THR 155 HB 0.01 0.13 -0.17 -0.04 4.32 4.24 3gkoA1 THR 155 HG23 -0.01 -0.00 -0.16 -0.04 1.22 1.00 3gkoA1 ASN 156 H 0.03 0.12 0.14 -0.55 8.53 8.27 3gkoA1 ASN 156 HA 0.03 0.00 0.33 -0.75 4.76 4.36 3gkoA1 ASN 156 HB2 -0.05 0.12 -0.29 -0.04 2.88 2.62 3gkoA1 ASN 156 HB3 -0.05 0.08 0.23 -0.04 2.79 3.01 3gkoA1 ASN 156 HD21 -0.00 -0.04 -0.00 -0.04 7.03 6.94 3gkoA1 ASN 156 HD22 -0.03 0.12 -0.06 -0.04 7.74 7.73 3gkoA1 SER 157 H 0.03 0.15 -0.09 -0.55 8.46 8.01 3gkoA1 SER 157 HA -0.02 0.11 0.59 -0.75 4.49 4.41 3gkoA1 SER 157 HB2 -0.07 0.09 -0.21 -0.04 3.95 3.72 3gkoA1 SER 157 HB3 -0.00 0.22 -0.26 -0.04 3.93 3.84 3gkoA1 GLN 158 H 0.05 0.66 0.10 -0.55 8.47 8.72 3gkoA1 GLN 158 HA 0.12 0.03 0.59 -0.75 4.36 4.35 3gkoA1 GLN 158 HB2 0.11 0.06 -0.02 -0.04 2.15 2.25 3gkoA1 GLN 158 HB3 0.25 -0.01 0.12 -0.04 2.02 2.34 3gkoA1 GLN 158 HG2 0.23 0.16 -0.39 -0.04 2.40 2.36 3gkoA1 GLN 158 HG3 0.15 -0.08 -0.56 -0.04 2.39 1.85 3gkoA1 GLN 158 HE21 0.26 -0.04 -0.06 -0.04 6.97 7.09 3gkoA1 GLN 158 HE22 0.17 -0.03 -0.17 -0.04 7.69 7.62 3gkoA1 PHE 159 H 0.07 0.59 0.10 -0.55 8.34 8.55 3gkoA1 PHE 159 HA -0.21 0.24 0.52 -0.75 4.62 4.41 3gkoA1 PHE 159 HB2 -0.07 0.08 -0.17 -0.04 3.15 2.95 3gkoA1 PHE 159 HB3 -0.05 -0.04 0.11 -0.04 3.06 3.04 3gkoA1 PHE 159 HD2 -0.26 0.13 0.11 -0.04 7.28 7.22 3gkoA1 PHE 159 HE2 -0.57 -0.03 -0.00 -0.04 7.38 6.73 3gkoA1 PHE 159 HZ -0.16 -0.03 -0.01 -0.04 7.32 7.08 3gkoA1 TRP 160 H -0.89 0.37 0.21 -0.55 7.97 7.11 3gkoA1 TRP 160 HA -0.37 0.10 0.77 -0.75 4.62 4.36 3gkoA1 TRP 160 HB2 -0.51 -0.03 0.12 -0.04 3.23 2.76 3gkoA1 TRP 160 HB3 -1.19 -0.00 -0.04 -0.04 3.23 1.95 3gkoA1 TRP 160 HD1 -0.91 0.16 -0.06 -0.04 7.22 6.37 3gkoA1 TRP 160 HE1 -0.02 0.05 -0.03 -0.04 10.20 10.15 3gkoA1 TRP 160 HE3 -0.08 -0.02 -0.25 -0.04 7.59 7.20 3gkoA1 TRP 160 HZ2 0.11 0.03 -0.03 -0.04 7.44 7.50 3gkoA1 TRP 160 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 3gkoA1 TRP 160 HH2 0.06 0.01 -0.03 -0.04 7.19 7.19 3gkoA1 GLY 161 H -0.12 0.15 0.16 -0.55 8.43 8.07 3gkoA1 GLY 161 HA2 0.01 0.04 0.34 -0.51 4.01 3.89 3gkoA1 GLY 161 HA3 -0.08 0.12 0.54 -0.51 4.01 4.08 3gkoA1 PHE 162 H -0.67 -0.02 -0.27 -0.55 8.34 6.83 3gkoA1 PHE 162 HA -0.15 0.13 0.57 -0.75 4.62 4.41 3gkoA1 PHE 162 HB2 -0.02 0.00 0.05 -0.04 3.15 3.14 3gkoA1 PHE 162 HB3 -0.40 0.01 -0.03 -0.04 3.06 2.60 3gkoA1 PHE 162 HD2 -0.55 0.10 -0.27 -0.04 7.28 6.52 3gkoA1 PHE 162 HE2 -0.09 0.11 -0.07 -0.04 7.38 7.29 3gkoA1 PHE 162 HZ 0.01 0.13 -0.46 -0.04 7.32 6.96 3gkoA1 LEU 163 H 0.15 0.07 0.12 -0.55 8.37 8.16 3gkoA1 LEU 163 HA 0.02 0.06 0.39 -0.75 4.35 4.07 3gkoA1 LEU 163 HB2 0.06 0.02 0.12 -0.04 1.64 1.80 3gkoA1 LEU 163 HB3 0.11 -0.03 0.09 -0.04 1.64 1.77 3gkoA1 LEU 163 HG 0.04 0.03 -0.02 -0.04 1.64 1.65 3gkoA1 LEU 163 HD13 0.04 0.00 -0.02 -0.04 0.93 0.92 3gkoA1 LEU 163 HD23 0.09 -0.01 -0.39 -0.04 0.89 0.53 3gkoA1 ARG 164 H 0.01 0.20 0.17 -0.55 8.46 8.28 3gkoA1 ARG 164 HA 0.09 0.13 0.98 -0.75 4.34 4.79 3gkoA1 ARG 164 HB2 -0.03 -0.03 0.15 -0.04 1.90 1.95 3gkoA1 ARG 164 HB3 -0.00 0.05 0.02 -0.04 1.80 1.83 3gkoA1 ARG 164 HG2 -0.20 0.05 -0.22 -0.04 1.67 1.27 3gkoA1 ARG 164 HG3 -0.21 0.15 -0.10 -0.04 1.67 1.47 3gkoA1 ARG 164 HD2 -0.26 -0.06 -0.02 -0.04 3.22 2.84 3gkoA1 ARG 164 HD3 -0.09 -0.02 -0.01 -0.04 3.22 3.06 3gkoA1 ASP 165 H 0.10 0.13 0.14 -0.55 8.40 8.22 3gkoA1 ASP 165 HA 0.04 0.25 0.67 -0.75 4.63 4.83 3gkoA1 ASP 165 HB2 0.09 -0.05 0.21 -0.04 2.71 2.92 3gkoA1 ASP 165 HB3 0.08 0.11 -0.11 -0.04 2.70 2.74 3gkoA1 GLU 166 H 0.01 0.18 0.15 -0.55 8.60 8.40 3gkoA1 GLU 166 HA -0.06 0.17 0.41 -0.75 4.29 4.06 3gkoA1 GLU 166 HB2 -0.21 0.06 0.16 -0.04 2.09 2.06 3gkoA1 GLU 166 HB3 -0.10 0.01 0.14 -0.04 1.99 2.00 3gkoA1 GLU 166 HG2 -0.80 0.01 -0.17 -0.04 2.34 1.34 3gkoA1 GLU 166 HG3 -0.39 0.04 -0.01 -0.04 2.34 1.94 3gkoA1 TYR 167 H 0.16 -0.05 -0.52 -0.55 8.29 7.33 3gkoA1 TYR 167 HA 0.02 0.24 0.80 -0.75 4.56 4.87 3gkoA1 TYR 167 HB2 0.03 -0.04 -0.03 -0.04 3.06 2.99 3gkoA1 TYR 167 HB3 0.03 0.02 0.11 -0.04 2.98 3.09 3gkoA1 TYR 167 HD2 0.02 -0.02 -0.02 -0.04 7.15 7.08 3gkoA1 TYR 167 HE2 0.01 0.01 -0.03 -0.04 6.85 6.80 3gkoA1 THR 168 H 0.10 0.42 -0.10 -0.55 8.28 8.14 3gkoA1 THR 168 HA 0.13 0.09 0.83 -0.75 4.39 4.68 3gkoA1 THR 168 HB 0.10 0.12 0.18 -0.04 4.32 4.68 3gkoA1 THR 168 HG23 0.25 0.02 -0.05 -0.04 1.22 1.40 3gkoA1 THR 169 H 0.09 -0.06 0.25 -0.55 8.28 8.01 3gkoA1 THR 169 HA 0.05 0.23 0.85 -0.75 4.39 4.77 3gkoA1 THR 169 HB 0.02 -0.01 0.05 -0.04 4.32 4.33 3gkoA1 THR 169 HG23 0.03 0.02 -0.21 -0.04 1.22 1.01 3gkoA1 LEU 170 H 0.10 -0.13 0.17 -0.55 8.37 7.97 3gkoA1 LEU 170 HA 0.04 0.02 0.42 -0.75 4.35 4.08 3gkoA1 LEU 170 HB2 -0.01 -0.02 0.14 -0.04 1.64 1.70 3gkoA1 LEU 170 HB3 0.11 -0.03 0.10 -0.04 1.64 1.78 3gkoA1 LEU 170 HG 0.14 0.20 -0.30 -0.04 1.64 1.63 3gkoA1 LEU 170 HD13 -0.04 -0.02 0.05 -0.04 0.93 0.88 3gkoA1 LEU 170 HD23 -0.37 -0.02 -0.04 -0.04 0.89 0.43 3gkoA1 LYS 171 H 0.08 0.07 0.22 -0.55 8.42 8.24 3gkoA1 LYS 171 HA 0.13 0.09 0.64 -0.75 4.32 4.43 3gkoA1 LYS 171 HB2 0.09 -0.05 0.14 -0.04 1.87 2.01 3gkoA1 LYS 171 HB3 0.12 0.07 0.09 -0.04 1.79 2.03 3gkoA1 LYS 171 HG2 0.07 0.03 0.05 -0.04 1.46 1.56 3gkoA1 LYS 171 HG3 0.05 0.05 0.11 -0.04 1.46 1.63 3gkoA1 LYS 171 HD2 0.05 -0.04 0.06 -0.04 1.69 1.71 3gkoA1 LYS 171 HD3 0.07 -0.00 0.05 -0.04 1.68 1.76 3gkoA1 LYS 171 HE2 0.02 0.02 0.04 -0.04 2.99 3.03 3gkoA1 LYS 171 HE3 0.03 -0.05 0.03 -0.04 2.99 2.97 3gkoA1 GLU 172 H 0.09 0.07 0.19 -0.55 8.60 8.41 3gkoA1 GLU 172 HA 0.18 0.20 0.60 -0.75 4.29 4.52 3gkoA1 GLU 172 HB2 -0.02 -0.01 0.12 -0.04 2.09 2.13 3gkoA1 GLU 172 HB3 -0.58 -0.02 0.13 -0.04 1.99 1.47 3gkoA1 GLU 172 HG2 -0.49 -0.04 0.15 -0.04 2.34 1.91 3gkoA1 GLU 172 HG3 -0.17 0.06 0.13 -0.04 2.34 2.32 3gkoA1 THR 173 H -0.18 0.53 0.23 -0.55 8.28 8.32 3gkoA1 THR 173 HA 0.16 0.15 0.78 -0.75 4.39 4.73 3gkoA1 THR 173 HB 0.13 0.12 -0.15 -0.04 4.32 4.38 3gkoA1 THR 173 HG23 0.13 0.01 -0.08 -0.04 1.22 1.24 3gkoA1 TRP 174 H 0.53 0.19 0.13 -0.55 7.97 8.28 3gkoA1 TRP 174 HA 0.27 0.15 0.84 -0.75 4.62 5.13 3gkoA1 TRP 174 HB2 0.01 0.01 0.05 -0.04 3.23 3.26 3gkoA1 TRP 174 HB3 0.03 0.05 0.13 -0.04 3.23 3.40 3gkoA1 TRP 174 HD1 -0.22 0.04 -0.01 -0.04 7.22 6.98 3gkoA1 TRP 174 HE1 -1.74 0.01 -0.06 -0.04 10.20 8.37 3gkoA1 TRP 174 HE3 0.01 -0.01 -0.08 -0.04 7.59 7.47 3gkoA1 TRP 174 HZ2 -0.47 0.00 -0.05 -0.04 7.44 6.88 3gkoA1 TRP 174 HZ3 -0.01 0.11 -0.14 -0.04 7.13 7.05 3gkoA1 TRP 174 HH2 -0.10 0.00 -0.05 -0.04 7.19 7.01 3gkoA1 ASP 175 H 0.23 0.03 -0.12 -0.55 8.40 7.99 3gkoA1 ASP 175 HA 0.14 0.12 0.65 -0.75 4.63 4.79 3gkoA1 ASP 175 HB2 0.17 0.05 -0.23 -0.04 2.71 2.66 3gkoA1 ASP 175 HB3 0.17 -0.06 0.10 -0.04 2.70 2.87 3gkoA1 ARG 176 H 0.09 0.58 0.18 -0.55 8.46 8.75 3gkoA1 ARG 176 HA 0.13 0.16 0.78 -0.75 4.34 4.65 3gkoA1 ARG 176 HB2 0.14 0.00 0.08 -0.04 1.90 2.08 3gkoA1 ARG 176 HB3 0.14 -0.10 -0.21 -0.04 1.80 1.59 3gkoA1 ARG 176 HG2 0.09 0.06 -0.53 -0.04 1.67 1.25 3gkoA1 ARG 176 HG3 0.06 0.12 -0.62 -0.04 1.67 1.19 3gkoA1 ARG 176 HD2 0.10 0.03 -0.14 -0.04 3.22 3.18 3gkoA1 ARG 176 HD3 0.13 -0.07 -0.26 -0.04 3.22 2.98 3gkoA1 ILE 177 H 0.03 0.10 0.12 -0.55 8.25 7.95 3gkoA1 ILE 177 HA -0.11 0.25 0.59 -0.75 4.18 4.15 3gkoA1 ILE 177 HB -0.11 -0.06 0.09 -0.04 1.89 1.76 3gkoA1 ILE 177 HG12 -0.37 0.05 0.01 -0.04 1.49 1.14 3gkoA1 ILE 177 HG13 -0.36 -0.04 -0.06 -0.04 1.21 0.71 3gkoA1 ILE 177 HG23 -0.47 0.02 -0.18 -0.04 0.93 0.26 3gkoA1 ILE 177 HD13 -0.97 0.00 -0.09 -0.04 0.88 -0.22 3gkoA1 LEU 178 H -0.06 0.61 0.23 -0.55 8.37 8.60 3gkoA1 LEU 178 HA 0.04 0.10 0.78 -0.75 4.35 4.51 3gkoA1 LEU 178 HB2 -0.01 -0.01 -0.18 -0.04 1.64 1.40 3gkoA1 LEU 178 HB3 -0.06 0.06 0.07 -0.04 1.64 1.68 3gkoA1 LEU 178 HG 0.28 -0.00 -0.31 -0.04 1.64 1.57 3gkoA1 LEU 178 HD13 0.04 -0.03 -0.04 -0.04 0.93 0.86 3gkoA1 LEU 178 HD23 -0.03 0.00 -0.09 -0.04 0.89 0.72 3gkoA1 SER 179 H 0.06 0.26 0.15 -0.55 8.46 8.39 3gkoA1 SER 179 HA 0.08 0.25 1.00 -0.75 4.49 5.06 3gkoA1 SER 179 HB2 -0.12 -0.06 -0.05 -0.04 3.95 3.67 3gkoA1 SER 179 HB3 0.17 0.12 0.09 -0.04 3.93 4.26 3gkoA1 THR 180 H -0.08 0.52 0.36 -0.55 8.28 8.52 3gkoA1 THR 180 HA -0.03 0.13 0.71 -0.75 4.39 4.44 3gkoA1 THR 180 HB 0.00 0.03 -0.22 -0.04 4.32 4.09 3gkoA1 THR 180 HG23 -0.14 -0.02 -0.22 -0.04 1.22 0.80 3gkoA1 ASP 181 H -0.03 0.29 0.19 -0.55 8.40 8.30 3gkoA1 ASP 181 HA -0.05 0.17 0.67 -0.75 4.63 4.67 3gkoA1 ASP 181 HB2 -0.02 0.01 0.19 -0.04 2.71 2.86 3gkoA1 ASP 181 HB3 -0.02 -0.07 -0.02 -0.04 2.70 2.55 3gkoA1 VAL 182 H -0.04 0.80 0.18 -0.55 8.24 8.63 3gkoA1 VAL 182 HA 0.05 0.10 0.59 -0.75 4.13 4.12 3gkoA1 VAL 182 HB 0.01 -0.05 0.14 -0.04 2.12 2.17 3gkoA1 VAL 182 HG13 0.18 -0.01 -0.18 -0.04 0.97 0.92 3gkoA1 VAL 182 HG23 -0.07 0.04 -0.04 -0.04 0.95 0.84 3gkoA1 ASP 183 H 0.07 0.34 0.28 -0.55 8.40 8.53 3gkoA1 ASP 183 HA 0.00 0.23 1.06 -0.75 4.63 5.17 3gkoA1 ASP 183 HB2 0.00 -0.02 0.11 -0.04 2.71 2.76 3gkoA1 ASP 183 HB3 0.01 0.04 0.38 -0.04 2.70 3.09 3gkoA1 ALA 184 H -0.01 0.59 0.31 -0.55 8.40 8.73 3gkoA1 ALA 184 HA -0.44 0.34 1.21 -0.75 4.34 4.70 3gkoA1 ALA 184 HB3 -0.36 -0.02 0.03 -0.04 1.41 1.02 3gkoA1 THR 185 H -0.16 0.73 0.42 -0.55 8.28 8.73 3gkoA1 THR 185 HA -0.36 0.33 1.26 -0.75 4.39 4.87 3gkoA1 THR 185 HB -0.09 -0.08 0.10 -0.04 4.32 4.20 3gkoA1 THR 185 HG23 -0.18 0.01 -0.25 -0.04 1.22 0.76 3gkoA1 TRP 186 H -0.71 0.66 0.36 -0.55 7.97 7.73 3gkoA1 TRP 186 HA -0.16 0.31 1.21 -0.75 4.62 5.22 3gkoA1 TRP 186 HB2 -0.40 0.04 0.02 -0.04 3.23 2.84 3gkoA1 TRP 186 HB3 -0.20 0.01 0.03 -0.04 3.23 3.03 3gkoA1 TRP 186 HD1 -0.73 0.00 -0.07 -0.04 7.22 6.38 3gkoA1 TRP 186 HE1 0.50 -0.02 -0.05 -0.04 10.20 10.59 3gkoA1 TRP 186 HE3 -0.13 -0.08 -0.34 -0.04 7.59 7.00 3gkoA1 TRP 186 HZ2 0.47 -0.04 -0.05 -0.04 7.44 7.79 3gkoA1 TRP 186 HZ3 -0.06 0.00 -0.08 -0.04 7.13 6.94 3gkoA1 TRP 186 HH2 0.24 0.02 -0.13 -0.04 7.19 7.28 3gkoA1 GLN 187 H -0.03 0.54 0.31 -0.55 8.47 8.75 3gkoA1 GLN 187 HA -0.00 0.15 1.05 -0.75 4.36 4.81 3gkoA1 GLN 187 HB2 -0.02 -0.03 0.04 -0.04 2.15 2.10 3gkoA1 GLN 187 HB3 -0.02 -0.10 0.21 -0.04 2.02 2.06 3gkoA1 GLN 187 HG2 0.01 0.10 -0.22 -0.04 2.40 2.25 3gkoA1 GLN 187 HG3 0.04 0.05 0.01 -0.04 2.39 2.45 3gkoA1 GLN 187 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 3gkoA1 GLN 187 HE22 0.01 0.06 -0.05 -0.04 7.69 7.68 3gkoA1 TRP 188 H 0.33 0.60 0.42 -0.55 7.97 8.77 3gkoA1 TRP 188 HA 0.05 0.12 0.74 -0.75 4.62 4.77 3gkoA1 TRP 188 HB2 0.06 -0.07 0.19 -0.04 3.23 3.38 3gkoA1 TRP 188 HB3 -0.07 0.09 0.14 -0.04 3.23 3.35 3gkoA1 TRP 188 HD1 0.13 0.12 -0.05 -0.04 7.22 7.38 3gkoA1 TRP 188 HE1 0.36 -0.06 -0.02 -0.04 10.20 10.44 3gkoA1 TRP 188 HE3 0.19 0.12 -0.05 -0.04 7.59 7.81 3gkoA1 TRP 188 HZ2 0.66 -0.02 -0.04 -0.04 7.44 8.00 3gkoA1 TRP 188 HZ3 -0.01 -0.05 -0.09 -0.04 7.13 6.95 3gkoA1 TRP 188 HH2 0.06 0.09 -0.17 -0.04 7.19 7.12 3gkoA1 LYS 189 H 0.09 0.54 0.34 -0.55 8.42 8.85 3gkoA1 LYS 189 HA -0.06 -0.02 0.48 -0.75 4.32 3.96 3gkoA1 LYS 189 HB2 -0.03 0.06 0.12 -0.04 1.87 1.98 3gkoA1 LYS 189 HB3 -0.12 -0.04 0.14 -0.04 1.79 1.73 3gkoA1 LYS 189 HG2 -0.12 0.26 -0.10 -0.04 1.46 1.47 3gkoA1 LYS 189 HG3 -0.04 -0.07 0.08 -0.04 1.46 1.39 3gkoA1 LYS 189 HD2 0.01 -0.04 0.01 -0.04 1.69 1.63 3gkoA1 LYS 189 HD3 0.00 0.01 0.02 -0.04 1.68 1.68 3gkoA1 LYS 189 HE2 0.08 -0.05 -0.01 -0.04 2.99 2.97 3gkoA1 LYS 189 HE3 -0.01 -0.03 -0.03 -0.04 2.99 2.88 3gkoA1 ASN 190 H -0.09 0.05 0.18 -0.55 8.53 8.12 3gkoA1 ASN 190 HA -0.13 0.10 0.49 -0.75 4.76 4.47 3gkoA1 ASN 190 HB2 -0.03 0.00 0.11 -0.04 2.88 2.92 3gkoA1 ASN 190 HB3 -0.03 -0.06 0.09 -0.04 2.79 2.75 3gkoA1 ASN 190 HD21 0.03 0.30 0.01 -0.04 7.03 7.33 3gkoA1 ASN 190 HD22 0.01 -0.09 -0.11 -0.04 7.74 7.52 3gkoA1 PHE 191 H 0.03 0.59 0.38 -0.55 8.34 8.79 3gkoA1 PHE 191 HA 0.08 0.15 0.84 -0.75 4.62 4.93 3gkoA1 PHE 191 HB2 0.04 0.04 0.18 -0.04 3.15 3.37 3gkoA1 PHE 191 HB3 0.06 -0.16 0.06 -0.04 3.06 2.99 3gkoA1 PHE 191 HD2 0.09 -0.04 -0.03 -0.04 7.28 7.25 3gkoA1 PHE 191 HE2 -0.08 -0.05 -0.04 -0.04 7.38 7.17 3gkoA1 PHE 191 HZ -0.17 -0.04 -0.02 -0.04 7.32 7.05 3gkoA1 SER 192 H 0.20 0.16 0.14 -0.55 8.46 8.42 3gkoA1 SER 192 HA 0.08 0.15 0.41 -0.75 4.49 4.37 3gkoA1 SER 192 HB2 0.05 0.04 0.07 -0.04 3.95 4.07 3gkoA1 SER 192 HB3 0.08 0.08 0.09 -0.04 3.93 4.13 3gkoA1 GLY 193 H 0.12 0.15 -0.13 -0.55 8.43 8.02 3gkoA1 GLY 193 HA2 0.04 0.17 0.22 -0.51 4.01 3.93 3gkoA1 GLY 193 HA3 0.03 0.11 0.44 -0.51 4.01 4.08 3gkoA1 LEU 194 H -0.01 0.26 0.10 -0.55 8.37 8.17 3gkoA1 LEU 194 HA -0.05 0.10 0.36 -0.75 4.35 4.00 3gkoA1 LEU 194 HB2 -0.03 0.01 0.12 -0.04 1.64 1.70 3gkoA1 LEU 194 HB3 -0.04 0.06 -0.10 -0.04 1.64 1.52 3gkoA1 LEU 194 HG -0.05 0.05 -0.07 -0.04 1.64 1.53 3gkoA1 LEU 194 HD13 -0.05 0.02 -0.04 -0.04 0.93 0.83 3gkoA1 LEU 194 HD23 -0.07 -0.01 -0.15 -0.04 0.89 0.62 3gkoA1 GLN 195 H -0.02 0.12 -0.15 -0.55 8.47 7.87 3gkoA1 GLN 195 HA -0.05 0.13 0.36 -0.75 4.36 4.05 3gkoA1 GLN 195 HB2 -0.02 0.03 0.07 -0.04 2.15 2.19 3gkoA1 GLN 195 HB3 -0.01 -0.03 -0.01 -0.04 2.02 1.93 3gkoA1 GLN 195 HG2 -0.04 0.01 -0.12 -0.04 2.40 2.20 3gkoA1 GLN 195 HG3 -0.03 0.03 0.02 -0.04 2.39 2.37 3gkoA1 GLN 195 HE21 -0.02 0.03 -0.03 -0.04 6.97 6.91 3gkoA1 GLN 195 HE22 -0.03 0.01 -0.04 -0.04 7.69 7.59 3gkoA1 GLU 196 H -0.00 0.05 -0.29 -0.55 8.60 7.81 3gkoA1 GLU 196 HA -0.06 0.13 0.40 -0.75 4.29 4.01 3gkoA1 GLU 196 HB2 0.09 -0.06 0.10 -0.04 2.09 2.18 3gkoA1 GLU 196 HB3 0.15 -0.01 0.07 -0.04 1.99 2.16 3gkoA1 GLU 196 HG2 0.30 0.06 0.00 -0.04 2.34 2.66 3gkoA1 GLU 196 HG3 0.13 0.04 0.04 -0.04 2.34 2.51 3gkoA1 VAL 197 H -0.13 0.34 -0.15 -0.55 8.24 7.75 3gkoA1 VAL 197 HA -0.70 0.05 0.35 -0.75 4.13 3.08 3gkoA1 VAL 197 HB -0.14 0.07 0.11 -0.04 2.12 2.12 3gkoA1 VAL 197 HG13 -0.18 0.00 -0.20 -0.04 0.97 0.55 3gkoA1 VAL 197 HG23 -0.22 0.04 -0.03 -0.04 0.95 0.70 3gkoA1 ARG 198 H -0.10 0.64 -0.12 -0.55 8.46 8.32 3gkoA1 ARG 198 HA -0.05 -0.02 0.40 -0.75 4.34 3.92 3gkoA1 ARG 198 HB2 -0.07 0.10 0.15 -0.04 1.90 2.05 3gkoA1 ARG 198 HB3 -0.06 -0.02 0.02 -0.04 1.80 1.70 3gkoA1 ARG 198 HG2 -0.04 -0.02 0.03 -0.04 1.67 1.59 3gkoA1 ARG 198 HG3 -0.06 0.01 0.04 -0.04 1.67 1.61 3gkoA1 ARG 198 HD2 -0.05 -0.06 -0.12 -0.04 3.22 2.95 3gkoA1 ARG 198 HD3 -0.04 0.01 -0.02 -0.04 3.22 3.12 3gkoA1 SER 199 H -0.16 0.38 -0.31 -0.55 8.46 7.82 3gkoA1 SER 199 HA -0.16 0.03 0.42 -0.75 4.49 4.02 3gkoA1 SER 199 HB2 -0.26 -0.06 0.13 -0.04 3.95 3.72 3gkoA1 SER 199 HB3 -0.17 0.03 0.13 -0.04 3.93 3.88 3gkoA1 HIS 200 H -0.20 0.44 -0.47 -0.55 8.41 7.63 3gkoA1 HIS 200 HA -0.16 0.18 0.95 -0.75 4.63 4.84 3gkoA1 HIS 200 HB2 -0.51 0.10 0.07 -0.04 3.26 2.88 3gkoA1 HIS 200 HB3 -0.44 -0.13 0.15 -0.04 3.20 2.74 3gkoA1 HIS 200 HD2 -0.05 0.03 -0.07 -0.04 6.97 6.85 3gkoA1 HIS 200 HE1 0.06 -0.01 -0.02 -0.04 7.75 7.73 3gkoA1 VAL 201 H -0.09 0.43 -0.14 -0.55 8.24 7.89 3gkoA1 VAL 201 HA 0.15 -0.05 0.34 -0.75 4.13 3.82 3gkoA1 VAL 201 HB -0.01 0.12 0.16 -0.04 2.12 2.35 3gkoA1 VAL 201 HG13 0.06 -0.03 -0.10 -0.04 0.97 0.86 3gkoA1 VAL 201 HG23 0.04 -0.01 0.12 -0.04 0.95 1.07 3gkoA1 PRO 202 HA 0.03 0.02 0.47 -0.51 4.44 4.46 3gkoA1 PRO 202 HB2 -0.00 0.05 -0.00 -0.04 2.28 2.29 3gkoA1 PRO 202 HB3 0.02 0.02 0.08 -0.04 2.02 2.10 3gkoA1 PRO 202 HG2 -0.01 0.08 0.03 -0.04 2.03 2.09 3gkoA1 PRO 202 HG3 -0.00 0.03 0.04 -0.04 2.03 2.06 3gkoA1 PRO 202 HD2 -0.06 0.15 -0.21 -0.04 3.68 3.52 3gkoA1 PRO 202 HD3 -0.04 0.14 0.05 -0.04 3.65 3.76 3gkoA1 LYS 203 H -0.16 0.53 -0.24 -0.55 8.42 8.00 3gkoA1 LYS 203 HA 0.06 0.03 0.44 -0.75 4.32 4.10 3gkoA1 LYS 203 HB2 -0.37 0.19 0.11 -0.04 1.87 1.76 3gkoA1 LYS 203 HB3 0.18 -0.06 0.07 -0.04 1.79 1.94 3gkoA1 LYS 203 HG2 0.06 -0.02 0.04 -0.04 1.46 1.49 3gkoA1 LYS 203 HG3 0.00 0.03 0.08 -0.04 1.46 1.53 3gkoA1 LYS 203 HD2 -0.01 0.03 0.06 -0.04 1.69 1.73 3gkoA1 LYS 203 HD3 0.12 -0.07 0.04 -0.04 1.68 1.73 3gkoA1 LYS 203 HE2 0.12 -0.02 0.02 -0.04 2.99 3.07 3gkoA1 LYS 203 HE3 0.10 -0.01 0.03 -0.04 2.99 3.06 3gkoA1 PHE 204 H -0.25 0.48 -0.21 -0.55 8.34 7.81 3gkoA1 PHE 204 HA 0.43 0.07 0.47 -0.75 4.62 4.83 3gkoA1 PHE 204 HB2 0.02 0.10 0.19 -0.04 3.15 3.42 3gkoA1 PHE 204 HB3 0.10 -0.09 0.03 -0.04 3.06 3.07 3gkoA1 PHE 204 HD2 -0.23 0.03 0.03 -0.04 7.28 7.07 3gkoA1 PHE 204 HE2 -1.08 0.07 -0.11 -0.04 7.38 6.21 3gkoA1 PHE 204 HZ -0.81 0.01 -0.08 -0.04 7.32 6.40 3gkoA1 ASP 205 H 0.25 0.27 0.03 -0.55 8.40 8.40 3gkoA1 ASP 205 HA 0.31 0.04 0.47 -0.75 4.63 4.70 3gkoA1 ASP 205 HB2 0.15 0.09 0.14 -0.04 2.71 3.06 3gkoA1 ASP 205 HB3 0.19 0.03 0.02 -0.04 2.70 2.90 3gkoA1 ALA 206 H 0.19 0.37 -0.21 -0.55 8.40 8.20 3gkoA1 ALA 206 HA 0.14 0.03 0.42 -0.75 4.34 4.18 3gkoA1 ALA 206 HB3 0.09 0.03 0.10 -0.04 1.41 1.58 3gkoA1 THR 207 H 0.28 0.58 -0.16 -0.55 8.28 8.44 3gkoA1 THR 207 HA -0.09 0.07 0.52 -0.75 4.39 4.14 3gkoA1 THR 207 HB 0.51 0.05 0.13 -0.04 4.32 4.97 3gkoA1 THR 207 HG23 -0.66 -0.02 -0.06 -0.04 1.22 0.45 3gkoA1 TRP 208 H 0.50 0.50 -0.12 -0.55 7.97 8.30 3gkoA1 TRP 208 HA -0.02 0.01 0.43 -0.75 4.62 4.29 3gkoA1 TRP 208 HB2 0.52 -0.01 0.13 -0.04 3.23 3.84 3gkoA1 TRP 208 HB3 0.23 0.11 0.22 -0.04 3.23 3.75 3gkoA1 TRP 208 HD1 0.57 0.01 -0.00 -0.04 7.22 7.76 3gkoA1 TRP 208 HE1 0.16 0.03 0.04 -0.04 10.20 10.40 3gkoA1 TRP 208 HE3 0.10 0.12 -0.01 -0.04 7.59 7.76 3gkoA1 TRP 208 HZ2 0.07 0.03 -0.05 -0.04 7.44 7.44 3gkoA1 TRP 208 HZ3 0.07 0.00 -0.02 -0.04 7.13 7.14 3gkoA1 TRP 208 HH2 0.06 0.01 -0.03 -0.04 7.19 7.20 3gkoA1 ALA 209 H 0.29 0.55 -0.18 -0.55 8.40 8.51 3gkoA1 ALA 209 HA -0.54 -0.01 0.40 -0.75 4.34 3.43 3gkoA1 ALA 209 HB3 0.10 0.05 0.11 -0.04 1.41 1.62 3gkoA1 THR 210 H -0.13 0.49 -0.17 -0.55 8.28 7.92 3gkoA1 THR 210 HA -0.15 -0.00 0.40 -0.75 4.39 3.89 3gkoA1 THR 210 HB -0.24 0.09 0.19 -0.04 4.32 4.32 3gkoA1 THR 210 HG23 -0.17 -0.01 -0.14 -0.04 1.22 0.86 3gkoA1 ALA 211 H -0.52 0.67 -0.15 -0.55 8.40 7.86 3gkoA1 ALA 211 HA -0.34 0.00 0.37 -0.75 4.34 3.62 3gkoA1 ALA 211 HB3 -0.96 0.02 0.07 -0.04 1.41 0.50 3gkoA1 ARG 212 H -0.57 0.64 -0.12 -0.55 8.46 7.86 3gkoA1 ARG 212 HA -0.23 -0.01 0.44 -0.75 4.34 3.78 3gkoA1 ARG 212 HB2 -0.95 0.06 0.12 -0.04 1.90 1.10 3gkoA1 ARG 212 HB3 -0.64 0.08 0.13 -0.04 1.80 1.33 3gkoA1 ARG 212 HG2 -0.24 -0.02 -0.09 -0.04 1.67 1.28 3gkoA1 ARG 212 HG3 -0.22 -0.05 0.05 -0.04 1.67 1.41 3gkoA1 ARG 212 HD2 -0.65 0.01 -0.01 -0.04 3.22 2.52 3gkoA1 ARG 212 HD3 -0.50 0.01 -0.02 -0.04 3.22 2.66 3gkoA1 GLU 213 H -0.27 0.71 -0.09 -0.55 8.60 8.40 3gkoA1 GLU 213 HA -0.11 -0.01 0.45 -0.75 4.29 3.86 3gkoA1 GLU 213 HB2 -0.14 0.12 0.18 -0.04 2.09 2.22 3gkoA1 GLU 213 HB3 -0.08 -0.06 0.00 -0.04 1.99 1.81 3gkoA1 GLU 213 HG2 -0.08 -0.06 0.03 -0.04 2.34 2.18 3gkoA1 GLU 213 HG3 -0.17 0.01 0.07 -0.04 2.34 2.21 3gkoA1 VAL 214 H -0.14 0.75 -0.06 -0.55 8.24 8.24 3gkoA1 VAL 214 HA -0.06 -0.00 0.42 -0.75 4.13 3.73 3gkoA1 VAL 214 HB -0.10 0.10 0.12 -0.04 2.12 2.19 3gkoA1 VAL 214 HG13 -0.06 -0.01 -0.08 -0.04 0.97 0.78 3gkoA1 VAL 214 HG23 -0.10 0.02 -0.03 -0.04 0.95 0.80 3gkoA1 THR 215 H -0.07 0.55 -0.24 -0.55 8.28 7.97 3gkoA1 THR 215 HA 0.02 -0.03 0.37 -0.75 4.39 3.99 3gkoA1 THR 215 HB -0.04 0.15 0.21 -0.04 4.32 4.60 3gkoA1 THR 215 HG23 0.03 -0.03 -0.16 -0.04 1.22 1.02 3gkoA1 LEU 216 H -0.05 0.62 -0.06 -0.55 8.37 8.33 3gkoA1 LEU 216 HA 0.04 0.01 0.41 -0.75 4.35 4.05 3gkoA1 LEU 216 HB2 -0.04 0.08 0.16 -0.04 1.64 1.81 3gkoA1 LEU 216 HB3 0.00 -0.04 0.01 -0.04 1.64 1.57 3gkoA1 LEU 216 HG -0.07 0.12 0.09 -0.04 1.64 1.74 3gkoA1 LEU 216 HD13 -0.05 -0.02 -0.03 -0.04 0.93 0.79 3gkoA1 LEU 216 HD23 -0.05 -0.02 -0.03 -0.04 0.89 0.75 3gkoA1 LYS 217 H -0.01 0.65 -0.06 -0.55 8.42 8.44 3gkoA1 LYS 217 HA 0.01 0.02 0.43 -0.75 4.32 4.03 3gkoA1 LYS 217 HB2 -0.02 0.01 0.11 -0.04 1.87 1.93 3gkoA1 LYS 217 HB3 -0.02 0.07 0.13 -0.04 1.79 1.92 3gkoA1 LYS 217 HG2 -0.02 -0.01 -0.22 -0.04 1.46 1.17 3gkoA1 LYS 217 HG3 -0.01 -0.03 0.02 -0.04 1.46 1.40 3gkoA1 LYS 217 HD2 -0.02 -0.01 -0.02 -0.04 1.69 1.60 3gkoA1 LYS 217 HD3 -0.02 0.01 -0.05 -0.04 1.68 1.58 3gkoA1 LYS 217 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.87 3gkoA1 LYS 217 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.90 3gkoA1 THR 218 H 0.00 0.64 -0.12 -0.55 8.28 8.26 3gkoA1 THR 218 HA -0.02 -0.01 0.40 -0.75 4.39 4.00 3gkoA1 THR 218 HB -0.01 0.09 0.09 -0.04 4.32 4.45 3gkoA1 THR 218 HG23 -0.04 -0.04 -0.10 -0.04 1.22 1.00 3gkoA1 PHE 219 H 0.14 0.53 -0.20 -0.55 8.34 8.26 3gkoA1 PHE 219 HA -0.05 -0.03 0.38 -0.75 4.62 4.17 3gkoA1 PHE 219 HB2 -0.04 0.00 0.09 -0.04 3.15 3.15 3gkoA1 PHE 219 HB3 -0.03 0.09 0.14 -0.04 3.06 3.22 3gkoA1 PHE 219 HD2 -0.04 0.00 -0.13 -0.04 7.28 7.07 3gkoA1 PHE 219 HE2 -0.04 -0.03 -0.30 -0.04 7.38 6.97 3gkoA1 PHE 219 HZ -0.05 0.16 -0.15 -0.04 7.32 7.23 3gkoA1 ALA 220 H 0.11 0.48 -0.16 -0.55 8.40 8.28 3gkoA1 ALA 220 HA -0.12 0.03 0.46 -0.75 4.34 3.96 3gkoA1 ALA 220 HB3 0.05 -0.02 0.10 -0.04 1.41 1.50 3gkoA1 GLU 221 H -0.03 0.47 -0.12 -0.55 8.60 8.36 3gkoA1 GLU 221 HA -0.04 0.16 0.86 -0.75 4.29 4.51 3gkoA1 GLU 221 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 3gkoA1 GLU 221 HB3 -0.02 -0.09 0.06 -0.04 1.99 1.90 3gkoA1 GLU 221 HG2 -0.01 -0.03 -0.11 -0.04 2.34 2.15 3gkoA1 GLU 221 HG3 -0.01 0.18 0.06 -0.04 2.34 2.53 3gkoA1 ASP 222 H -0.08 0.55 -0.04 -0.55 8.40 8.29 3gkoA1 ASP 222 HA -0.03 -0.02 0.53 -0.75 4.63 4.36 3gkoA1 ASP 222 HB2 -0.04 0.03 0.14 -0.04 2.71 2.79 3gkoA1 ASP 222 HB3 -0.08 0.03 0.14 -0.04 2.70 2.75 3gkoA1 ASN 223 H -0.01 0.12 0.12 -0.55 8.53 8.22 3gkoA1 ASN 223 HA -0.02 0.24 0.57 -0.75 4.76 4.80 3gkoA1 ASN 223 HB2 0.02 0.04 0.14 -0.04 2.88 3.04 3gkoA1 ASN 223 HB3 0.04 -0.08 0.20 -0.04 2.79 2.91 3gkoA1 ASN 223 HD21 0.08 -0.03 0.00 -0.04 7.03 7.04 3gkoA1 ASN 223 HD22 0.05 0.00 0.03 -0.04 7.74 7.78 3gkoA1 SER 224 H -0.06 0.71 0.10 -0.55 8.46 8.66 3gkoA1 SER 224 HA -0.03 -0.10 0.27 -0.75 4.49 3.89 3gkoA1 SER 224 HB2 -0.09 0.19 0.10 -0.04 3.95 4.11 3gkoA1 SER 224 HB3 -0.06 0.00 0.17 -0.04 3.93 4.01 3gkoA1 ALA 225 H -0.03 0.08 0.17 -0.55 8.40 8.08 3gkoA1 ALA 225 HA -0.10 0.13 0.56 -0.75 4.34 4.19 3gkoA1 ALA 225 HB3 -0.14 -0.00 0.07 -0.04 1.41 1.30 3gkoA1 SER 226 H -0.02 0.16 0.04 -0.55 8.46 8.10 3gkoA1 SER 226 HA 0.05 0.24 0.36 -0.75 4.49 4.38 3gkoA1 SER 226 HB2 0.07 -0.06 0.17 -0.04 3.95 4.09 3gkoA1 SER 226 HB3 0.18 0.38 0.06 -0.04 3.93 4.50 3gkoA1 VAL 227 H -0.10 0.23 0.12 -0.55 8.24 7.93 3gkoA1 VAL 227 HA -0.02 0.16 0.41 -0.75 4.13 3.92 3gkoA1 VAL 227 HB -0.07 -0.05 0.07 -0.04 2.12 2.03 3gkoA1 VAL 227 HG13 -0.02 0.03 -0.15 -0.04 0.97 0.79 3gkoA1 VAL 227 HG23 -0.06 0.03 -0.03 -0.04 0.95 0.86 3gkoA1 GLN 228 H -0.03 0.09 -0.12 -0.55 8.47 7.86 3gkoA1 GLN 228 HA -0.00 0.11 0.27 -0.75 4.36 3.98 3gkoA1 GLN 228 HB2 -0.00 -0.05 0.03 -0.04 2.15 2.08 3gkoA1 GLN 228 HB3 -0.01 0.09 -0.07 -0.04 2.02 1.98 3gkoA1 GLN 228 HG2 -0.00 0.08 0.02 -0.04 2.40 2.45 3gkoA1 GLN 228 HG3 -0.01 0.02 0.01 -0.04 2.39 2.37 3gkoA1 GLN 228 HE21 -0.05 0.01 0.03 -0.04 6.97 6.92 3gkoA1 GLN 228 HE22 -0.01 0.06 0.03 -0.04 7.69 7.73 3gkoA1 ALA 229 H -0.01 0.05 -0.32 -0.55 8.40 7.57 3gkoA1 ALA 229 HA 0.00 0.10 0.37 -0.75 4.34 4.06 3gkoA1 ALA 229 HB3 -0.03 0.01 0.03 -0.04 1.41 1.37 3gkoA1 THR 230 H -0.02 0.38 -0.21 -0.55 8.28 7.88 3gkoA1 THR 230 HA -0.02 0.08 0.45 -0.75 4.39 4.14 3gkoA1 THR 230 HB -0.02 0.05 0.13 -0.04 4.32 4.43 3gkoA1 THR 230 HG23 -0.02 0.02 -0.15 -0.04 1.22 1.03 3gkoA1 MET 231 H -0.05 0.64 -0.07 -0.55 8.47 8.44 3gkoA1 MET 231 HA -0.37 0.05 0.36 -0.75 4.52 3.81 3gkoA1 MET 231 HB2 -0.30 -0.05 -0.02 -0.04 2.15 1.74 3gkoA1 MET 231 HB3 -0.14 0.02 0.02 -0.04 2.03 1.89 3gkoA1 MET 231 HG2 -0.01 0.21 0.13 -0.04 2.63 2.92 3gkoA1 MET 231 HG3 0.02 -0.03 -0.20 -0.04 2.56 2.30 3gkoA1 MET 231 HE3 0.09 -0.04 -0.28 -0.04 2.10 1.83 3gkoA1 TYR 232 H 0.08 0.39 -0.36 -0.55 8.29 7.84 3gkoA1 TYR 232 HA -0.04 0.01 0.38 -0.75 4.56 4.16 3gkoA1 TYR 232 HB2 -0.03 0.07 0.08 -0.04 3.06 3.14 3gkoA1 TYR 232 HB3 -0.04 0.13 0.08 -0.04 2.98 3.11 3gkoA1 TYR 232 HD2 -0.01 0.01 -0.10 -0.04 7.15 7.01 3gkoA1 TYR 232 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 3gkoA1 LYS 233 H 0.03 0.38 -0.24 -0.55 8.42 8.03 3gkoA1 LYS 233 HA -0.07 0.01 0.37 -0.75 4.32 3.88 3gkoA1 LYS 233 HB2 -0.04 0.18 0.12 -0.04 1.87 2.09 3gkoA1 LYS 233 HB3 -0.03 -0.03 0.01 -0.04 1.79 1.70 3gkoA1 LYS 233 HG2 0.05 -0.06 0.02 -0.04 1.46 1.44 3gkoA1 LYS 233 HG3 0.06 0.27 0.13 -0.04 1.46 1.87 3gkoA1 LYS 233 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.63 3gkoA1 LYS 233 HD3 0.00 -0.01 -0.01 -0.04 1.68 1.61 3gkoA1 LYS 233 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.93 3gkoA1 LYS 233 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.83 3gkoA1 MET 234 H -0.16 0.34 -0.35 -0.55 8.47 7.76 3gkoA1 MET 234 HA -0.08 0.05 0.33 -0.75 4.52 4.06 3gkoA1 MET 234 HB2 -0.52 0.14 0.11 -0.04 2.15 1.83 3gkoA1 MET 234 HB3 -0.08 -0.05 -0.08 -0.04 2.03 1.78 3gkoA1 MET 234 HG2 -0.09 0.04 -0.05 -0.04 2.63 2.49 3gkoA1 MET 234 HG3 -0.17 0.21 0.02 -0.04 2.56 2.58 3gkoA1 MET 234 HE3 0.08 0.00 0.00 -0.04 2.10 2.14 3gkoA1 ALA 235 H -0.15 0.50 -0.13 -0.55 8.40 8.07 3gkoA1 ALA 235 HA 0.09 -0.02 0.33 -0.75 4.34 3.99 3gkoA1 ALA 235 HB3 -0.03 0.02 0.07 -0.04 1.41 1.43 3gkoA1 GLU 236 H -0.34 0.63 -0.10 -0.55 8.60 8.24 3gkoA1 GLU 236 HA -0.19 0.03 0.35 -0.75 4.29 3.73 3gkoA1 GLU 236 HB2 -0.16 -0.03 0.04 -0.04 2.09 1.90 3gkoA1 GLU 236 HB3 -0.53 -0.00 0.07 -0.04 1.99 1.49 3gkoA1 GLU 236 HG2 -0.21 0.14 0.14 -0.04 2.34 2.37 3gkoA1 GLU 236 HG3 -0.11 0.01 -0.12 -0.04 2.34 2.08 3gkoA1 GLN 237 H -0.12 0.45 -0.33 -0.55 8.47 7.93 3gkoA1 GLN 237 HA -0.07 0.03 0.41 -0.75 4.36 3.97 3gkoA1 GLN 237 HB2 -0.08 0.15 0.13 -0.04 2.15 2.31 3gkoA1 GLN 237 HB3 -0.07 -0.06 -0.02 -0.04 2.02 1.83 3gkoA1 GLN 237 HG2 -0.05 -0.07 0.01 -0.04 2.40 2.24 3gkoA1 GLN 237 HG3 -0.07 0.20 0.09 -0.04 2.39 2.56 3gkoA1 GLN 237 HE21 -0.04 -0.06 -0.10 -0.04 6.97 6.73 3gkoA1 GLN 237 HE22 -0.06 0.14 -0.22 -0.04 7.69 7.51 3gkoA1 ILE 238 H -0.09 0.49 -0.14 -0.55 8.25 7.96 3gkoA1 ILE 238 HA -0.15 0.02 0.36 -0.75 4.18 3.65 3gkoA1 ILE 238 HB -0.09 0.10 0.09 -0.04 1.89 1.95 3gkoA1 ILE 238 HG12 -0.20 -0.05 -0.09 -0.04 1.49 1.11 3gkoA1 ILE 238 HG13 -0.08 0.21 0.04 -0.04 1.21 1.34 3gkoA1 ILE 238 HG23 -0.30 -0.02 -0.16 -0.04 0.93 0.41 3gkoA1 ILE 238 HD13 -0.05 -0.02 -0.08 -0.04 0.88 0.69 3gkoA1 LEU 239 H -0.10 0.53 -0.17 -0.55 8.37 8.08 3gkoA1 LEU 239 HA -0.11 0.07 0.31 -0.75 4.35 3.87 3gkoA1 LEU 239 HB2 -0.08 0.08 0.03 -0.04 1.64 1.63 3gkoA1 LEU 239 HB3 -0.07 -0.02 -0.10 -0.04 1.64 1.41 3gkoA1 LEU 239 HG -0.07 0.02 -0.09 -0.04 1.64 1.46 3gkoA1 LEU 239 HD13 -0.06 0.00 -0.34 -0.04 0.93 0.49 3gkoA1 LEU 239 HD23 -0.07 -0.02 -0.31 -0.04 0.89 0.46 3gkoA1 ALA 240 H -0.08 0.34 -0.47 -0.55 8.40 7.65 3gkoA1 ALA 240 HA -0.05 0.04 0.45 -0.75 4.34 4.03 3gkoA1 ALA 240 HB3 -0.05 0.01 0.09 -0.04 1.41 1.42 3gkoA1 ARG 241 H -0.09 0.38 -0.46 -0.55 8.46 7.73 3gkoA1 ARG 241 HA -0.05 0.15 0.90 -0.75 4.34 4.59 3gkoA1 ARG 241 HB2 -0.10 0.07 0.08 -0.04 1.90 1.90 3gkoA1 ARG 241 HB3 -0.07 -0.10 0.15 -0.04 1.80 1.74 3gkoA1 ARG 241 HG2 -0.05 -0.05 -0.04 -0.04 1.67 1.50 3gkoA1 ARG 241 HG3 -0.06 0.03 -0.23 -0.04 1.67 1.36 3gkoA1 ARG 241 HD2 -0.06 -0.05 -0.05 -0.04 3.22 3.02 3gkoA1 ARG 241 HD3 -0.08 0.05 -0.11 -0.04 3.22 3.03 3gkoA1 GLN 242 H -0.09 0.40 -0.35 -0.55 8.47 7.88 3gkoA1 GLN 242 HA -0.04 0.02 0.61 -0.75 4.36 4.19 3gkoA1 GLN 242 HB2 -0.13 0.09 -0.10 -0.04 2.15 1.96 3gkoA1 GLN 242 HB3 -0.22 0.07 0.08 -0.04 2.02 1.92 3gkoA1 GLN 242 HG2 -0.20 0.01 -0.02 -0.04 2.40 2.14 3gkoA1 GLN 242 HG3 -0.22 -0.15 -0.14 -0.04 2.39 1.84 3gkoA1 GLN 242 HE21 0.10 -0.02 0.06 -0.04 6.97 7.08 3gkoA1 GLN 242 HE22 0.09 0.04 0.06 -0.04 7.69 7.83 3gkoA1 GLN 243 H -0.01 0.15 0.06 -0.55 8.47 8.11 3gkoA1 GLN 243 HA -0.03 0.23 0.46 -0.75 4.36 4.27 3gkoA1 GLN 243 HB2 0.01 -0.05 0.06 -0.04 2.15 2.13 3gkoA1 GLN 243 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 3gkoA1 GLN 243 HG2 0.00 -0.01 0.03 -0.04 2.40 2.38 3gkoA1 GLN 243 HG3 -0.01 0.08 0.02 -0.04 2.39 2.44 3gkoA1 GLN 243 HE21 -0.02 0.06 -0.23 -0.04 6.97 6.74 3gkoA1 GLN 243 HE22 -0.02 0.12 -0.12 -0.04 7.69 7.63 3gkoA1 LEU 244 H 0.03 0.02 -0.25 -0.55 8.37 7.61 3gkoA1 LEU 244 HA 0.05 0.15 0.55 -0.75 4.35 4.35 3gkoA1 LEU 244 HB2 0.33 -0.01 0.03 -0.04 1.64 1.95 3gkoA1 LEU 244 HB3 0.45 -0.04 0.12 -0.04 1.64 2.13 3gkoA1 LEU 244 HG 0.03 -0.04 -0.02 -0.04 1.64 1.57 3gkoA1 LEU 244 HD13 -0.33 0.00 0.01 -0.04 0.93 0.57 3gkoA1 LEU 244 HD23 0.02 0.02 0.01 -0.04 0.89 0.89 3gkoA1 ILE 245 H -0.14 0.39 -0.42 -0.55 8.25 7.54 3gkoA1 ILE 245 HA -0.29 0.07 0.76 -0.75 4.18 3.97 3gkoA1 ILE 245 HB -0.22 0.21 0.04 -0.04 1.89 1.87 3gkoA1 ILE 245 HG12 -0.64 -0.11 -0.13 -0.04 1.49 0.57 3gkoA1 ILE 245 HG13 -0.52 0.00 -0.09 -0.04 1.21 0.56 3gkoA1 ILE 245 HG23 -0.15 -0.04 -0.17 -0.04 0.93 0.52 3gkoA1 ILE 245 HD13 -1.54 -0.02 -0.25 -0.04 0.88 -0.97 3gkoA1 GLU 246 H -0.09 0.69 0.35 -0.55 8.60 9.01 3gkoA1 GLU 246 HA -0.04 0.19 0.85 -0.75 4.29 4.54 3gkoA1 GLU 246 HB2 -0.03 0.03 0.06 -0.04 2.09 2.11 3gkoA1 GLU 246 HB3 -0.02 -0.06 0.02 -0.04 1.99 1.89 3gkoA1 GLU 246 HG2 -0.02 0.04 -0.06 -0.04 2.34 2.26 3gkoA1 GLU 246 HG3 -0.03 0.01 -0.18 -0.04 2.34 2.10 3gkoA1 THR 247 H -0.05 0.21 0.30 -0.55 8.28 8.19 3gkoA1 THR 247 HA -0.02 0.35 0.94 -0.75 4.39 4.91 3gkoA1 THR 247 HB 0.00 0.02 -0.02 -0.04 4.32 4.28 3gkoA1 THR 247 HG23 -0.00 -0.03 -0.25 -0.04 1.22 0.90 3gkoA1 VAL 248 H 0.01 0.64 0.36 -0.55 8.24 8.70 3gkoA1 VAL 248 HA 0.05 0.28 1.12 -0.75 4.13 4.82 3gkoA1 VAL 248 HB 0.03 -0.04 0.16 -0.04 2.12 2.22 3gkoA1 VAL 248 HG13 0.08 -0.01 -0.12 -0.04 0.97 0.88 3gkoA1 VAL 248 HG23 -0.03 -0.00 -0.17 -0.04 0.95 0.71 3gkoA1 GLU 249 H -0.02 0.81 0.45 -0.55 8.60 9.29 3gkoA1 GLU 249 HA 0.07 0.31 1.31 -0.75 4.29 5.23 3gkoA1 GLU 249 HB2 0.01 -0.05 0.01 -0.04 2.09 2.01 3gkoA1 GLU 249 HB3 -0.03 -0.02 0.14 -0.04 1.99 2.03 3gkoA1 GLU 249 HG2 -0.01 -0.02 -0.36 -0.04 2.34 1.91 3gkoA1 GLU 249 HG3 0.03 0.09 -0.02 -0.04 2.34 2.40 3gkoA1 TYR 250 H 0.17 0.59 0.43 -0.55 8.29 8.92 3gkoA1 TYR 250 HA 0.03 0.33 1.18 -0.75 4.56 5.34 3gkoA1 TYR 250 HB2 0.02 -0.02 0.09 -0.04 3.06 3.12 3gkoA1 TYR 250 HB3 0.02 -0.01 -0.05 -0.04 2.98 2.90 3gkoA1 TYR 250 HD2 0.01 -0.01 -0.14 -0.04 7.15 6.97 3gkoA1 TYR 250 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.64 3gkoA1 SER 251 H 0.10 0.62 0.32 -0.55 8.46 8.95 3gkoA1 SER 251 HA 0.05 0.16 0.89 -0.75 4.49 4.84 3gkoA1 SER 251 HB2 0.02 -0.02 -0.03 -0.04 3.95 3.87 3gkoA1 SER 251 HB3 0.01 -0.00 0.22 -0.04 3.93 4.12 3gkoA1 LEU 252 H 0.04 0.74 0.25 -0.55 8.37 8.86 3gkoA1 LEU 252 HA 0.03 0.34 1.19 -0.75 4.35 5.16 3gkoA1 LEU 252 HB2 0.02 -0.08 0.06 -0.04 1.64 1.60 3gkoA1 LEU 252 HB3 0.01 0.08 -0.06 -0.04 1.64 1.64 3gkoA1 LEU 252 HG 0.15 -0.08 -0.29 -0.04 1.64 1.38 3gkoA1 LEU 252 HD13 -0.03 -0.00 -0.10 -0.04 0.93 0.76 3gkoA1 LEU 252 HD23 0.12 0.06 -0.07 -0.04 0.89 0.96 3gkoA1 PRO 253 HA -0.05 0.30 0.82 -0.51 4.44 5.00 3gkoA1 PRO 253 HB2 -0.07 0.06 -0.03 -0.04 2.28 2.21 3gkoA1 PRO 253 HB3 -0.04 0.02 0.08 -0.04 2.02 2.04 3gkoA1 PRO 253 HG2 -0.04 -0.12 0.21 -0.04 2.03 2.05 3gkoA1 PRO 253 HG3 -0.03 0.07 0.12 -0.04 2.03 2.15 3gkoA1 PRO 253 HD2 -0.01 0.18 0.41 -0.04 3.68 4.22 3gkoA1 PRO 253 HD3 -0.01 0.18 0.15 -0.04 3.65 3.93 3gkoA1 ASN 254 H -0.13 0.61 0.19 -0.55 8.53 8.66 3gkoA1 ASN 254 HA -0.10 0.22 0.84 -0.75 4.76 4.98 3gkoA1 ASN 254 HB2 -0.10 -0.04 0.04 -0.04 2.88 2.74 3gkoA1 ASN 254 HB3 -0.23 -0.18 0.29 -0.04 2.79 2.62 3gkoA1 ASN 254 HD21 -0.03 0.06 -0.03 -0.04 7.03 6.99 3gkoA1 ASN 254 HD22 -0.07 -0.07 0.01 -0.04 7.74 7.57 3gkoA1 LYS 255 H -0.08 0.67 0.12 -0.55 8.42 8.57 3gkoA1 LYS 255 HA -0.20 0.09 0.60 -0.75 4.32 4.05 3gkoA1 LYS 255 HB2 0.08 -0.03 0.04 -0.04 1.87 1.92 3gkoA1 LYS 255 HB3 -0.02 0.07 -0.02 -0.04 1.79 1.78 3gkoA1 LYS 255 HG2 -0.06 0.01 -0.12 -0.04 1.46 1.25 3gkoA1 LYS 255 HG3 -0.05 0.06 -0.12 -0.04 1.46 1.31 3gkoA1 LYS 255 HD2 -0.02 -0.10 -0.19 -0.04 1.69 1.33 3gkoA1 LYS 255 HD3 0.01 0.00 -0.27 -0.04 1.68 1.39 3gkoA1 LYS 255 HE2 -0.00 0.05 -0.09 -0.04 2.99 2.91 3gkoA1 LYS 255 HE3 -0.03 0.01 -0.08 -0.04 2.99 2.86 3gkoA1 HIS 256 H -0.40 0.23 0.22 -0.55 8.41 7.92 3gkoA1 HIS 256 HA 0.14 0.03 0.31 -0.75 4.63 4.36 3gkoA1 HIS 256 HB2 -0.27 0.04 0.08 -0.04 3.26 3.07 3gkoA1 HIS 256 HB3 0.18 -0.02 -0.04 -0.04 3.20 3.27 3gkoA1 HIS 256 HD2 -0.02 0.24 0.05 -0.04 6.97 7.20 3gkoA1 HIS 256 HE1 -0.05 -0.07 0.05 -0.04 7.75 7.63 3gkoA1 TYR 257 H 0.41 0.22 0.10 -0.55 8.29 8.47 3gkoA1 TYR 257 HA 0.07 0.15 0.75 -0.75 4.56 4.77 3gkoA1 TYR 257 HB2 0.01 -0.04 0.09 -0.04 3.06 3.09 3gkoA1 TYR 257 HB3 0.05 0.00 -0.12 -0.04 2.98 2.87 3gkoA1 TYR 257 HD2 0.00 0.05 -0.21 -0.04 7.15 6.95 3gkoA1 TYR 257 HE2 -0.02 0.02 -0.10 -0.04 6.85 6.71 3gkoA1 PHE 258 H 0.18 0.60 0.13 -0.55 8.34 8.70 3gkoA1 PHE 258 HA 0.20 0.07 0.76 -0.75 4.62 4.89 3gkoA1 PHE 258 HB2 0.08 0.07 0.14 -0.04 3.15 3.39 3gkoA1 PHE 258 HB3 0.07 0.12 0.05 -0.04 3.06 3.26 3gkoA1 PHE 258 HD2 0.07 -0.00 -0.18 -0.04 7.28 7.12 3gkoA1 PHE 258 HE2 -0.08 -0.02 -0.03 -0.04 7.38 7.21 3gkoA1 PHE 258 HZ -0.09 -0.01 -0.03 -0.04 7.32 7.15 3gkoA1 GLU 259 H 0.17 0.07 0.21 -0.55 8.60 8.51 3gkoA1 GLU 259 HA -0.49 0.15 0.54 -0.75 4.29 3.74 3gkoA1 GLU 259 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.14 3gkoA1 GLU 259 HB3 -0.13 0.01 0.07 -0.04 1.99 1.90 3gkoA1 GLU 259 HG2 -0.47 0.11 0.07 -0.04 2.34 2.00 3gkoA1 GLU 259 HG3 0.19 0.03 0.09 -0.04 2.34 2.61 3gkoA1 ILE 260 H -0.19 0.35 0.20 -0.55 8.25 8.07 3gkoA1 ILE 260 HA 0.05 0.15 0.91 -0.75 4.18 4.54 3gkoA1 ILE 260 HB -0.01 0.07 0.14 -0.04 1.89 2.05 3gkoA1 ILE 260 HG12 0.09 0.03 -0.16 -0.04 1.49 1.41 3gkoA1 ILE 260 HG13 0.04 -0.00 -0.25 -0.04 1.21 0.95 3gkoA1 ILE 260 HG23 0.11 -0.01 -0.21 -0.04 0.93 0.78 3gkoA1 ILE 260 HD13 0.07 0.01 -0.31 -0.04 0.88 0.61 3gkoA1 ASP 261 H 0.08 0.20 0.05 -0.55 8.40 8.18 3gkoA1 ASP 261 HA 0.04 -0.01 0.50 -0.75 4.63 4.41 3gkoA1 ASP 261 HB2 0.07 0.04 0.09 -0.04 2.71 2.86 3gkoA1 ASP 261 HB3 0.15 0.05 0.17 -0.04 2.70 3.02 3gkoA1 LEU 262 H -0.01 0.16 0.20 -0.55 8.37 8.17 3gkoA1 LEU 262 HA -0.18 0.20 0.86 -0.75 4.35 4.48 3gkoA1 LEU 262 HB2 -0.12 0.04 -0.04 -0.04 1.64 1.49 3gkoA1 LEU 262 HB3 -0.30 -0.01 0.15 -0.04 1.64 1.45 3gkoA1 LEU 262 HG 0.01 0.14 -0.30 -0.04 1.64 1.45 3gkoA1 LEU 262 HD13 -0.05 0.00 -0.04 -0.04 0.93 0.80 3gkoA1 LEU 262 HD23 0.10 0.02 -0.10 -0.04 0.89 0.87 3gkoA1 SER 263 H 0.02 0.01 -0.05 -0.55 8.46 7.89 3gkoA1 SER 263 HA -0.09 0.23 0.21 -0.75 4.49 4.07 3gkoA1 SER 263 HB2 0.01 0.03 0.01 -0.04 3.95 3.95 3gkoA1 SER 263 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 3gkoA1 TRP 264 H 0.04 0.09 -0.48 -0.55 7.97 7.08 3gkoA1 TRP 264 HA 0.02 0.09 0.42 -0.75 4.62 4.39 3gkoA1 TRP 264 HB2 0.03 0.02 0.06 -0.04 3.23 3.30 3gkoA1 TRP 264 HB3 0.02 -0.01 0.03 -0.04 3.23 3.23 3gkoA1 TRP 264 HD1 0.02 -0.04 -0.10 -0.04 7.22 7.06 3gkoA1 TRP 264 HE1 0.01 0.16 0.11 -0.04 10.20 10.45 3gkoA1 TRP 264 HE3 0.08 -0.02 -0.25 -0.04 7.59 7.36 3gkoA1 TRP 264 HZ2 -0.02 0.02 -0.02 -0.04 7.44 7.38 3gkoA1 TRP 264 HZ3 0.11 -0.01 -0.05 -0.04 7.13 7.13 3gkoA1 TRP 264 HH2 -0.04 0.00 -0.03 -0.04 7.19 7.09 3gkoA1 HIS 265 H -0.78 0.49 -0.43 -0.55 8.41 7.15 3gkoA1 HIS 265 HA -0.31 0.15 0.91 -0.75 4.63 4.63 3gkoA1 HIS 265 HB2 -2.16 -0.03 -0.00 -0.04 3.26 1.03 3gkoA1 HIS 265 HB3 -0.97 0.11 0.21 -0.04 3.20 2.52 3gkoA1 HIS 265 HD2 -0.25 -0.01 -0.04 -0.04 6.97 6.63 3gkoA1 HIS 265 HE1 -0.03 -0.00 -0.02 -0.04 7.75 7.65 3gkoA1 LYS 266 H -0.26 0.23 0.06 -0.55 8.42 7.89 3gkoA1 LYS 266 HA -0.17 0.03 0.30 -0.75 4.32 3.72 3gkoA1 LYS 266 HB2 -0.29 0.16 -0.04 -0.04 1.87 1.66 3gkoA1 LYS 266 HB3 -0.18 0.01 0.18 -0.04 1.79 1.76 3gkoA1 LYS 266 HG2 -0.27 0.01 0.03 -0.04 1.46 1.19 3gkoA1 LYS 266 HG3 -0.86 -0.08 -0.16 -0.04 1.46 0.32 3gkoA1 LYS 266 HD2 -0.26 0.03 -0.07 -0.04 1.69 1.35 3gkoA1 LYS 266 HD3 -0.15 0.01 -0.00 -0.04 1.68 1.49 3gkoA1 LYS 266 HE2 -0.14 -0.00 -0.01 -0.04 2.99 2.80 3gkoA1 LYS 266 HE3 -0.30 -0.01 -0.03 -0.04 2.99 2.61 3gkoA1 GLY 267 H -0.12 0.19 -0.42 -0.55 8.43 7.54 3gkoA1 GLY 267 HA2 -0.06 0.12 0.30 -0.51 4.01 3.86 3gkoA1 GLY 267 HA3 -0.06 -0.01 0.33 -0.51 4.01 3.76 3gkoA1 LEU 268 H -0.15 0.42 -0.42 -0.55 8.37 7.67 3gkoA1 LEU 268 HA -0.06 0.02 0.36 -0.75 4.35 3.92 3gkoA1 LEU 268 HB2 -0.09 0.25 0.12 -0.04 1.64 1.87 3gkoA1 LEU 268 HB3 -0.16 -0.04 -0.02 -0.04 1.64 1.38 3gkoA1 LEU 268 HG -0.06 -0.04 -0.20 -0.04 1.64 1.30 3gkoA1 LEU 268 HD13 -0.03 -0.01 0.02 -0.04 0.93 0.87 3gkoA1 LEU 268 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 3gkoA1 GLN 269 H -0.04 0.19 0.18 -0.55 8.47 8.26 3gkoA1 GLN 269 HA -0.03 0.00 0.83 -0.75 4.36 4.41 3gkoA1 GLN 269 HB2 -0.02 0.04 0.22 -0.04 2.15 2.35 3gkoA1 GLN 269 HB3 -0.01 -0.06 0.05 -0.04 2.02 1.96 3gkoA1 GLN 269 HG2 -0.02 0.20 0.06 -0.04 2.40 2.60 3gkoA1 GLN 269 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.35 3gkoA1 GLN 269 HE21 -0.01 -0.12 -0.10 -0.04 6.97 6.70 3gkoA1 GLN 269 HE22 -0.03 0.46 -0.08 -0.04 7.69 8.01 3gkoA1 ASN 270 H -0.03 0.03 0.13 -0.55 8.53 8.12 3gkoA1 ASN 270 HA -0.03 0.44 0.67 -0.75 4.76 5.09 3gkoA1 ASN 270 HB2 -0.04 0.02 -0.19 -0.04 2.88 2.63 3gkoA1 ASN 270 HB3 -0.05 0.08 0.15 -0.04 2.79 2.93 3gkoA1 ASN 270 HD21 -0.12 0.43 0.35 -0.04 7.03 7.64 3gkoA1 ASN 270 HD22 -0.07 0.39 0.28 -0.04 7.74 8.30 3gkoA1 THR 271 H -0.02 0.12 0.00 -0.55 8.28 7.83 3gkoA1 THR 271 HA -0.06 0.28 0.94 -0.75 4.39 4.79 3gkoA1 THR 271 HB 0.01 0.00 0.10 -0.04 4.32 4.39 3gkoA1 THR 271 HG23 -0.01 -0.02 -0.21 -0.04 1.22 0.94 3gkoA1 GLY 272 H 0.04 0.16 0.15 -0.55 8.43 8.24 3gkoA1 GLY 272 HA2 0.09 0.11 0.38 -0.51 4.01 4.07 3gkoA1 GLY 272 HA3 0.05 0.02 0.46 -0.51 4.01 4.03 3gkoA1 LYS 273 H 0.04 0.13 0.22 -0.55 8.42 8.25 3gkoA1 LYS 273 HA 0.07 0.13 0.42 -0.75 4.32 4.19 3gkoA1 LYS 273 HB2 0.02 -0.01 0.08 -0.04 1.87 1.93 3gkoA1 LYS 273 HB3 0.03 0.05 0.11 -0.04 1.79 1.95 3gkoA1 LYS 273 HG2 0.04 0.04 0.05 -0.04 1.46 1.55 3gkoA1 LYS 273 HG3 0.03 -0.08 0.11 -0.04 1.46 1.48 3gkoA1 LYS 273 HD2 0.00 -0.00 0.03 -0.04 1.69 1.69 3gkoA1 LYS 273 HD3 0.01 0.03 0.03 -0.04 1.68 1.71 3gkoA1 LYS 273 HE2 -0.01 -0.03 0.03 -0.04 2.99 2.93 3gkoA1 LYS 273 HE3 -0.02 0.01 0.02 -0.04 2.99 2.96 3gkoA1 ASN 274 H 0.03 0.34 -0.44 -0.55 8.53 7.91 3gkoA1 ASN 274 HA 0.03 0.18 0.62 -0.75 4.76 4.84 3gkoA1 ASN 274 HB2 0.00 -0.06 -0.14 -0.04 2.88 2.64 3gkoA1 ASN 274 HB3 0.00 0.18 -0.03 -0.04 2.79 2.89 3gkoA1 ASN 274 HD21 0.01 -0.03 -0.08 -0.04 7.03 6.89 3gkoA1 ASN 274 HD22 0.01 0.12 -0.10 -0.04 7.74 7.73 3gkoA1 ALA 275 H 0.05 0.37 -0.71 -0.55 8.40 7.57 3gkoA1 ALA 275 HA -0.08 0.08 0.14 -0.75 4.34 3.73 3gkoA1 ALA 275 HB3 -0.09 -0.05 -0.05 -0.04 1.41 1.18 3gkoA1 GLU 276 H -0.02 -0.00 0.27 -0.55 8.60 8.30 3gkoA1 GLU 276 HA 0.22 0.22 0.91 -0.75 4.29 4.88 3gkoA1 GLU 276 HB2 0.05 -0.05 0.14 -0.04 2.09 2.20 3gkoA1 GLU 276 HB3 0.09 -0.04 -0.01 -0.04 1.99 1.99 3gkoA1 GLU 276 HG2 0.08 0.03 -0.09 -0.04 2.34 2.32 3gkoA1 GLU 276 HG3 0.05 0.19 -0.28 -0.04 2.34 2.26 3gkoA1 VAL 277 H 0.01 0.05 0.23 -0.55 8.24 7.97 3gkoA1 VAL 277 HA 0.20 0.17 0.89 -0.75 4.13 4.64 3gkoA1 VAL 277 HB 0.02 -0.03 0.18 -0.04 2.12 2.24 3gkoA1 VAL 277 HG13 0.08 0.01 -0.10 -0.04 0.97 0.91 3gkoA1 VAL 277 HG23 0.05 0.00 -0.03 -0.04 0.95 0.94 3gkoA1 PHE 278 H 0.40 0.21 0.15 -0.55 8.34 8.54 3gkoA1 PHE 278 HA 0.12 0.20 0.96 -0.75 4.62 5.14 3gkoA1 PHE 278 HB2 0.22 -0.02 -0.10 -0.04 3.15 3.20 3gkoA1 PHE 278 HB3 0.22 -0.00 -0.23 -0.04 3.06 3.01 3gkoA1 PHE 278 HD2 0.15 0.03 -0.63 -0.04 7.28 6.80 3gkoA1 PHE 278 HE2 0.10 0.06 -0.31 -0.04 7.38 7.19 3gkoA1 PHE 278 HZ 0.08 0.05 -0.13 -0.04 7.32 7.28 3gkoA1 ALA 279 H 0.26 0.71 0.15 -0.55 8.40 8.97 3gkoA1 ALA 279 HA 0.08 0.20 0.88 -0.75 4.34 4.75 3gkoA1 ALA 279 HB3 0.09 -0.01 0.03 -0.04 1.41 1.48 3gkoA1 PRO 280 HA -0.82 0.09 0.57 -0.51 4.44 3.77 3gkoA1 PRO 280 HB2 -0.24 -0.02 -0.00 -0.04 2.28 1.97 3gkoA1 PRO 280 HB3 -0.75 0.06 -0.00 -0.04 2.02 1.28 3gkoA1 PRO 280 HG2 0.00 0.02 0.04 -0.04 2.03 2.05 3gkoA1 PRO 280 HG3 0.02 0.02 -0.04 -0.04 2.03 2.00 3gkoA1 PRO 280 HD2 -0.03 0.06 0.21 -0.04 3.68 3.88 3gkoA1 PRO 280 HD3 0.08 0.40 0.14 -0.04 3.65 4.23 3gkoA1 GLN 281 H -0.45 0.77 0.33 -0.55 8.47 8.57 3gkoA1 GLN 281 HA -0.24 0.08 0.84 -0.75 4.36 4.29 3gkoA1 GLN 281 HB2 -0.35 0.01 0.13 -0.04 2.15 1.90 3gkoA1 GLN 281 HB3 -0.33 0.05 -0.04 -0.04 2.02 1.66 3gkoA1 GLN 281 HG2 -0.85 0.02 -0.06 -0.04 2.40 1.47 3gkoA1 GLN 281 HG3 -2.08 -0.08 -0.06 -0.04 2.39 0.13 3gkoA1 GLN 281 HE21 -0.05 -0.06 -0.10 -0.04 6.97 6.71 3gkoA1 GLN 281 HE22 -0.22 0.42 -0.18 -0.04 7.69 7.67 3gkoA1 SER 282 H -0.12 0.15 0.15 -0.55 8.46 8.09 3gkoA1 SER 282 HA -0.10 0.08 0.43 -0.75 4.49 4.14 3gkoA1 SER 282 HB2 -0.06 -0.01 0.11 -0.04 3.95 3.94 3gkoA1 SER 282 HB3 -0.05 -0.02 0.03 -0.04 3.93 3.85 3gkoA1 ASP 283 H -0.08 0.21 0.00 -0.55 8.40 7.99 3gkoA1 ASP 283 HA -0.03 0.10 0.29 -0.75 4.63 4.23 3gkoA1 ASP 283 HB2 -0.01 -0.06 0.07 -0.04 2.71 2.68 3gkoA1 ASP 283 HB3 -0.03 0.14 -0.12 -0.04 2.70 2.65 3gkoA1 PRO 284 HA 0.01 0.09 0.34 -0.51 4.44 4.36 3gkoA1 PRO 284 HB2 0.05 0.03 0.08 -0.04 2.28 2.40 3gkoA1 PRO 284 HB3 0.03 0.03 0.11 -0.04 2.02 2.14 3gkoA1 PRO 284 HG2 0.09 0.01 -0.06 -0.04 2.03 2.03 3gkoA1 PRO 284 HG3 0.05 0.03 0.05 -0.04 2.03 2.12 3gkoA1 PRO 284 HD2 0.05 0.12 0.45 -0.04 3.68 4.25 3gkoA1 PRO 284 HD3 0.03 0.07 0.06 -0.04 3.65 3.77 3gkoA1 ASN 285 H 0.02 0.24 0.17 -0.55 8.53 8.41 3gkoA1 ASN 285 HA -0.03 0.17 0.83 -0.75 4.76 4.97 3gkoA1 ASN 285 HB2 -0.16 0.07 -0.02 -0.04 2.88 2.72 3gkoA1 ASN 285 HB3 -0.09 0.11 -0.14 -0.04 2.79 2.63 3gkoA1 ASN 285 HD21 -0.03 -0.07 -0.10 -0.04 7.03 6.79 3gkoA1 ASN 285 HD22 -0.06 0.25 -0.17 -0.04 7.74 7.71 3gkoA1 GLY 286 H -0.13 0.30 0.28 -0.55 8.43 8.34 3gkoA1 GLY 286 HA2 0.03 0.10 0.61 -0.51 4.01 4.24 3gkoA1 GLY 286 HA3 0.01 0.01 0.40 -0.51 4.01 3.92 3gkoA1 LEU 287 H -0.02 0.23 0.18 -0.55 8.37 8.22 3gkoA1 LEU 287 HA -0.03 0.18 0.78 -0.75 4.35 4.53 3gkoA1 LEU 287 HB2 -0.02 0.08 -0.10 -0.04 1.64 1.56 3gkoA1 LEU 287 HB3 -0.01 -0.03 0.14 -0.04 1.64 1.70 3gkoA1 LEU 287 HG -0.00 -0.04 -0.25 -0.04 1.64 1.31 3gkoA1 LEU 287 HD13 -0.01 0.01 -0.18 -0.04 0.93 0.72 3gkoA1 LEU 287 HD23 -0.01 0.00 -0.06 -0.04 0.89 0.78 3gkoA1 ILE 288 H -0.01 0.72 0.20 -0.55 8.25 8.61 3gkoA1 ILE 288 HA -0.01 0.15 0.97 -0.75 4.18 4.54 3gkoA1 ILE 288 HB -0.01 0.02 0.04 -0.04 1.89 1.90 3gkoA1 ILE 288 HG12 -0.04 0.11 -0.14 -0.04 1.49 1.37 3gkoA1 ILE 288 HG13 -0.06 -0.11 -0.07 -0.04 1.21 0.92 3gkoA1 ILE 288 HG23 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3gkoA1 ILE 288 HD13 -0.06 0.04 -0.23 -0.04 0.88 0.59 3gkoA1 LYS 289 H 0.01 0.22 0.21 -0.55 8.42 8.31 3gkoA1 LYS 289 HA 0.05 0.38 1.14 -0.75 4.32 5.14 3gkoA1 LYS 289 HB2 0.02 -0.03 0.04 -0.04 1.87 1.86 3gkoA1 LYS 289 HB3 0.03 0.03 0.05 -0.04 1.79 1.86 3gkoA1 LYS 289 HG2 0.02 0.04 -0.02 -0.04 1.46 1.45 3gkoA1 LYS 289 HG3 0.01 -0.11 -0.44 -0.04 1.46 0.88 3gkoA1 LYS 289 HD2 0.00 -0.00 -0.07 -0.04 1.69 1.58 3gkoA1 LYS 289 HD3 0.01 0.02 -0.06 -0.04 1.68 1.60 3gkoA1 LYS 289 HE2 -0.00 -0.02 -0.12 -0.04 2.99 2.81 3gkoA1 LYS 289 HE3 -0.00 0.01 -0.07 -0.04 2.99 2.88 3gkoA1 CYS 290 H 0.08 0.56 0.34 -0.55 8.50 8.94 3gkoA1 CYS 290 HA 0.06 0.07 0.61 -0.75 4.58 4.57 3gkoA1 CYS 290 HB2 0.07 0.06 -0.25 -0.04 2.97 2.81 3gkoA1 CYS 290 HB3 0.12 -0.04 -0.05 -0.04 2.97 2.96 3gkoA1 THR 291 H 0.06 0.25 0.16 -0.55 8.28 8.20 3gkoA1 THR 291 HA 0.06 0.21 1.01 -0.75 4.39 4.92 3gkoA1 THR 291 HB 0.03 -0.02 0.13 -0.04 4.32 4.43 3gkoA1 THR 291 HG23 0.02 0.00 -0.18 -0.04 1.22 1.02 3gkoA1 VAL 292 H 0.05 0.78 0.34 -0.55 8.24 8.86 3gkoA1 VAL 292 HA 0.08 0.13 0.99 -0.75 4.13 4.58 3gkoA1 VAL 292 HB -0.02 -0.00 0.13 -0.04 2.12 2.18 3gkoA1 VAL 292 HG13 -0.09 0.02 -0.09 -0.04 0.97 0.77 3gkoA1 VAL 292 HG23 0.08 -0.01 -0.12 -0.04 0.95 0.86 3gkoA1 GLY 293 H 0.04 0.15 0.17 -0.55 8.43 8.25 3gkoA1 GLY 293 HA2 -0.01 0.32 1.02 -0.51 4.01 4.83 3gkoA1 GLY 293 HA3 0.01 0.01 0.34 -0.51 4.01 3.86 3gkoA1 ARG 294 H -0.01 0.22 0.21 -0.55 8.46 8.33 3gkoA1 ARG 294 HA -0.00 0.07 0.68 -0.75 4.34 4.33 3gkoA1 ARG 294 HB2 -0.01 -0.04 0.12 -0.04 1.90 1.94 3gkoA1 ARG 294 HB3 -0.01 0.05 0.08 -0.04 1.80 1.88 3gkoA1 ARG 294 HG2 -0.03 0.01 -0.00 -0.04 1.67 1.60 3gkoA1 ARG 294 HG3 -0.02 0.02 0.07 -0.04 1.67 1.70 3gkoA1 ARG 294 HD2 -0.02 -0.07 0.11 -0.04 3.22 3.20 3gkoA1 ARG 294 HD3 -0.02 -0.05 0.06 -0.04 3.22 3.17 3gkoA1 SER 295 H 0.01 0.11 0.18 -0.55 8.46 8.21 3gkoA1 SER 295 HA 0.02 0.04 0.55 -0.75 4.49 4.34 3gkoA1 SER 295 HB2 0.02 0.05 0.05 -0.04 3.95 4.02 3gkoA1 SER 295 HB3 0.03 -0.02 0.09 -0.04 3.93 4.00 3gkoA1 SER 296 H 0.01 0.05 0.07 -0.55 8.46 8.05 3gkoA1 SER 296 HA 0.01 0.23 0.49 -0.75 4.49 4.46 3gkoA1 SER 296 HB2 0.01 -0.02 0.10 -0.04 3.95 4.00 3gkoA1 SER 296 HB3 0.01 0.02 0.07 -0.04 3.93 3.98