============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 28 rings ring int. center anis. iso. TYR 2 0.840 8.524 -8.449 7.179 -99.200 -91.000 PHE 5 1.000 4.565 -16.867 3.180 -99.200 -91.000 HIS 8 0.900 -2.389 -6.252 1.937 -99.200 -91.000 PHE 20 1.000 -8.336 0.453 -8.027 -99.200 -91.000 PHE 23 1.000 -3.263 -0.939 -1.832 -99.200 -91.000 PHE 27 1.000 -0.481 7.097 0.225 -99.200 -91.000 TRP 30 1.040 -5.872 5.667 3.039 -99.200 -91.000 TRP6 30 1.020 -3.742 5.083 2.211 -99.200 -91.000 TRP 31 1.040 -7.821 7.860 10.126 -99.200 -91.000 TRP6 31 1.020 -9.790 8.696 9.136 -99.200 -91.000 PHE 35 1.000 -3.020 13.434 10.939 -99.200 -91.000 TRP 53 1.040 1.706 2.777 -5.087 -99.200 -91.000 TRP6 53 1.020 0.396 2.405 -3.160 -99.200 -91.000 TYR 54 0.840 5.921 8.752 -8.481 -99.200 -91.000 HIS 63 0.900 4.816 9.255 -0.315 -99.200 -91.000 PHE 65 1.000 4.035 3.992 0.700 -99.200 -91.000 TRP 81 1.040 11.165 -0.660 -0.851 -99.200 -91.000 TRP6 81 1.020 10.227 -1.210 1.237 -99.200 -91.000 PHE 86 1.000 10.895 9.266 9.321 -99.200 -91.000 PHE 97 1.000 3.639 -5.454 -2.142 -99.200 -91.000 PHE 101 1.000 -7.633 -4.910 -2.589 -99.200 -91.000 HIS 115 0.900 6.895 -11.218 -5.843 -99.200 -91.000 HIS 117 0.900 13.122 -13.459 -7.660 -99.200 -91.000 PHE 118 1.000 12.159 -9.008 -7.277 -99.200 -91.000 HIS 125 0.900 17.388 -5.768 0.441 -99.200 -91.000 TRP 137 1.040 1.329 -0.289 2.673 -99.200 -91.000 TRP6 137 1.020 1.484 -2.641 2.573 -99.200 -91.000 PHE 144 1.000 -7.351 -0.446 2.647 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gkdA1 ASN 1 HA -0.61 -0.06 0.27 -0.75 4.76 3.60 2gkdA1 ASN 1 HB2 -0.36 -0.01 0.48 -0.04 2.88 2.95 2gkdA1 ASN 1 HB3 -0.35 0.02 0.18 -0.04 2.79 2.61 2gkdA1 ASN 1 HD21 -0.01 -0.35 0.20 -0.04 7.03 6.83 2gkdA1 ASN 1 HD22 0.12 0.03 -0.00 -0.04 7.74 7.85 2gkdA1 TYR 2 H -0.22 0.69 0.10 -0.55 8.29 8.31 2gkdA1 TYR 2 HA -0.04 -0.05 0.01 -0.75 4.56 3.73 2gkdA1 TYR 2 HB2 -0.04 -0.01 0.10 -0.04 3.06 3.07 2gkdA1 TYR 2 HB3 -0.04 -0.08 -0.10 -0.04 2.98 2.72 2gkdA1 TYR 2 HD2 -0.03 -0.11 -0.16 -0.04 7.15 6.81 2gkdA1 TYR 2 HE2 -0.01 -0.07 -0.05 -0.04 6.85 6.68 2gkdA1 ASP 3 H -0.24 0.05 -0.77 -0.55 8.40 6.90 2gkdA1 ASP 3 HA 0.03 0.08 0.78 -0.75 4.63 4.76 2gkdA1 ASP 3 HB2 -0.10 -0.01 -0.01 -0.04 2.71 2.55 2gkdA1 ASP 3 HB3 -0.15 0.05 0.02 -0.04 2.70 2.57 2gkdA1 PRO 4 HA 0.05 0.22 0.83 -0.51 4.44 5.03 2gkdA1 PRO 4 HB2 0.31 0.03 -0.02 -0.04 2.28 2.56 2gkdA1 PRO 4 HB3 0.08 0.06 0.07 -0.04 2.02 2.19 2gkdA1 PRO 4 HG2 -0.10 0.06 0.09 -0.04 2.03 2.04 2gkdA1 PRO 4 HG3 -0.03 0.09 0.03 -0.04 2.03 2.08 2gkdA1 PRO 4 HD2 -0.31 -0.02 0.14 -0.04 3.68 3.45 2gkdA1 PRO 4 HD3 -0.18 0.22 0.07 -0.04 3.65 3.72 2gkdA1 PHE 5 H -0.24 0.23 0.16 -0.55 8.34 7.94 2gkdA1 PHE 5 HA 0.04 0.06 0.55 -0.75 4.62 4.52 2gkdA1 PHE 5 HB2 0.03 0.12 0.13 -0.04 3.15 3.39 2gkdA1 PHE 5 HB3 0.00 0.09 -0.14 -0.04 3.06 2.97 2gkdA1 PHE 5 HD2 0.01 0.03 -0.26 -0.04 7.28 7.02 2gkdA1 PHE 5 HE2 -0.01 0.03 -0.06 -0.04 7.38 7.30 2gkdA1 PHE 5 HZ -0.01 0.03 -0.03 -0.04 7.32 7.27 2gkdA1 VAL 6 H 0.25 0.55 0.24 -0.55 8.24 8.74 2gkdA1 VAL 6 HA -0.05 0.08 1.03 -0.75 4.13 4.44 2gkdA1 VAL 6 HB 0.14 -0.06 -0.03 -0.04 2.12 2.13 2gkdA1 VAL 6 HG13 0.30 0.04 0.00 -0.04 0.97 1.27 2gkdA1 VAL 6 HG23 -0.05 0.03 -0.20 -0.04 0.95 0.70 2gkdA1 ARG 7 H -0.08 0.23 0.19 -0.55 8.46 8.25 2gkdA1 ARG 7 HA 0.16 0.63 0.85 -0.75 4.34 5.23 2gkdA1 ARG 7 HB2 0.38 0.02 0.07 -0.04 1.90 2.34 2gkdA1 ARG 7 HB3 0.10 -0.03 0.07 -0.04 1.80 1.90 2gkdA1 ARG 7 HG2 0.08 -0.06 -0.29 -0.04 1.67 1.37 2gkdA1 ARG 7 HG3 0.11 0.02 0.14 -0.04 1.67 1.89 2gkdA1 ARG 7 HD2 0.24 -0.04 -0.01 -0.04 3.22 3.37 2gkdA1 ARG 7 HD3 0.09 -0.01 -0.03 -0.04 3.22 3.22 2gkdA1 HIS 8 H 0.14 0.18 0.37 -0.55 8.41 8.55 2gkdA1 HIS 8 HA -0.04 0.20 0.85 -0.75 4.63 4.89 2gkdA1 HIS 8 HB2 -0.02 0.03 -0.05 -0.04 3.26 3.18 2gkdA1 HIS 8 HB3 -0.06 -0.14 0.01 -0.04 3.20 2.96 2gkdA1 HIS 8 HD2 -0.18 -0.03 -0.05 -0.04 6.97 6.67 2gkdA1 HIS 8 HE1 -0.30 0.02 -0.14 -0.04 7.75 7.29 2gkdA1 SER 9 H 0.16 0.22 0.09 -0.55 8.46 8.38 2gkdA1 SER 9 HA -0.12 0.36 0.94 -0.75 4.49 4.92 2gkdA1 SER 9 HB2 -0.02 0.00 0.04 -0.04 3.95 3.92 2gkdA1 SER 9 HB3 0.00 0.04 -0.10 -0.04 3.93 3.83 2gkdA1 VAL 10 H -0.23 0.53 0.23 -0.55 8.24 8.23 2gkdA1 VAL 10 HA -0.05 0.15 0.75 -0.75 4.13 4.22 2gkdA1 VAL 10 HB -0.43 -0.06 -0.03 -0.04 2.12 1.57 2gkdA1 VAL 10 HG13 0.19 -0.01 -0.19 -0.04 0.97 0.92 2gkdA1 VAL 10 HG23 -0.05 0.02 -0.08 -0.04 0.95 0.80 2gkdA1 THR 11 H 0.01 0.23 0.14 -0.55 8.28 8.11 2gkdA1 THR 11 HA 0.02 0.17 1.06 -0.75 4.39 4.88 2gkdA1 THR 11 HB 0.01 0.02 0.13 -0.04 4.32 4.44 2gkdA1 THR 11 HG23 0.01 0.01 -0.13 -0.04 1.22 1.06 2gkdA1 VAL 12 H 0.07 0.70 0.27 -0.55 8.24 8.72 2gkdA1 VAL 12 HA 0.00 0.19 0.81 -0.75 4.13 4.38 2gkdA1 VAL 12 HB 0.11 0.15 0.16 -0.04 2.12 2.49 2gkdA1 VAL 12 HG13 -0.03 -0.08 -0.14 -0.04 0.97 0.68 2gkdA1 VAL 12 HG23 0.14 0.01 -0.14 -0.04 0.95 0.91 2gkdA1 LYS 13 H -0.03 0.19 0.06 -0.55 8.42 8.07 2gkdA1 LYS 13 HA -0.00 0.12 0.41 -0.75 4.32 4.10 2gkdA1 LYS 13 HB2 -0.02 0.06 -0.06 -0.04 1.87 1.82 2gkdA1 LYS 13 HB3 -0.00 0.07 0.14 -0.04 1.79 1.95 2gkdA1 LYS 13 HG2 -0.02 -0.02 0.06 -0.04 1.46 1.44 2gkdA1 LYS 13 HG3 -0.01 -0.00 0.06 -0.04 1.46 1.47 2gkdA1 LYS 13 HD2 -0.00 0.03 -0.05 -0.04 1.69 1.62 2gkdA1 LYS 13 HD3 0.00 -0.11 -0.38 -0.04 1.68 1.15 2gkdA1 LYS 13 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 2gkdA1 LYS 13 HE3 -0.00 0.09 0.04 -0.04 2.99 3.08 2gkdA1 ALA 14 H -0.02 -0.20 -0.47 -0.55 8.40 7.17 2gkdA1 ALA 14 HA -0.01 0.39 0.82 -0.75 4.34 4.78 2gkdA1 ALA 14 HB3 -0.03 -0.00 -0.09 -0.04 1.41 1.25 2gkdA1 ASP 15 H -0.00 -0.02 -0.31 -0.55 8.40 7.52 2gkdA1 ASP 15 HA 0.01 0.04 -0.00 -0.75 4.63 3.92 2gkdA1 ASP 15 HB2 0.00 -0.13 0.03 -0.04 2.71 2.57 2gkdA1 ASP 15 HB3 0.00 0.69 0.24 -0.04 2.70 3.59 2gkdA1 ARG 16 H 0.00 0.25 0.02 -0.55 8.46 8.17 2gkdA1 ARG 16 HA -0.06 0.09 0.26 -0.75 4.34 3.88 2gkdA1 ARG 16 HB2 0.02 -0.02 0.02 -0.04 1.90 1.88 2gkdA1 ARG 16 HB3 -0.02 0.12 -0.05 -0.04 1.80 1.80 2gkdA1 ARG 16 HG2 -0.05 -0.06 -0.37 -0.04 1.67 1.15 2gkdA1 ARG 16 HG3 0.02 -0.07 -0.16 -0.04 1.67 1.41 2gkdA1 ARG 16 HD2 0.17 0.23 -0.07 -0.04 3.22 3.51 2gkdA1 ARG 16 HD3 0.10 -0.15 -0.31 -0.04 3.22 2.82 2gkdA1 LYS 17 H -0.01 0.13 -0.18 -0.55 8.42 7.80 2gkdA1 LYS 17 HA 0.04 0.11 0.44 -0.75 4.32 4.16 2gkdA1 LYS 17 HB2 -0.00 0.07 0.07 -0.04 1.87 1.96 2gkdA1 LYS 17 HB3 0.01 0.02 0.04 -0.04 1.79 1.82 2gkdA1 LYS 17 HG2 0.08 -0.04 -0.03 -0.04 1.46 1.43 2gkdA1 LYS 17 HG3 0.02 0.06 -0.03 -0.04 1.46 1.48 2gkdA1 LYS 17 HD2 0.02 -0.03 -0.37 -0.04 1.69 1.27 2gkdA1 LYS 17 HD3 0.04 0.01 -0.22 -0.04 1.68 1.47 2gkdA1 LYS 17 HE2 0.01 0.05 -0.08 -0.04 2.99 2.94 2gkdA1 LYS 17 HE3 0.02 0.02 -0.06 -0.04 2.99 2.93 2gkdA1 THR 18 H -0.00 0.10 -0.32 -0.55 8.28 7.51 2gkdA1 THR 18 HA 0.01 0.11 0.40 -0.75 4.39 4.16 2gkdA1 THR 18 HB -0.03 0.01 -0.09 -0.04 4.32 4.17 2gkdA1 THR 18 HG23 -0.06 0.03 -0.11 -0.04 1.22 1.04 2gkdA1 ALA 19 H -0.05 0.30 -0.41 -0.55 8.40 7.69 2gkdA1 ALA 19 HA -0.03 0.06 0.34 -0.75 4.34 3.95 2gkdA1 ALA 19 HB3 -0.17 0.04 -0.01 -0.04 1.41 1.23 2gkdA1 PHE 20 H -0.08 0.65 -0.16 -0.55 8.34 8.20 2gkdA1 PHE 20 HA -0.05 0.02 0.29 -0.75 4.62 4.13 2gkdA1 PHE 20 HB2 -0.19 -0.04 0.08 -0.04 3.15 2.95 2gkdA1 PHE 20 HB3 -0.08 0.06 0.14 -0.04 3.06 3.15 2gkdA1 PHE 20 HD2 0.06 0.02 -0.19 -0.04 7.28 7.12 2gkdA1 PHE 20 HE2 0.07 0.01 -0.18 -0.04 7.38 7.24 2gkdA1 PHE 20 HZ 0.04 0.01 -0.15 -0.04 7.32 7.17 2gkdA1 LYS 21 H 0.14 0.70 -0.21 -0.55 8.42 8.50 2gkdA1 LYS 21 HA -0.05 0.00 0.33 -0.75 4.32 3.85 2gkdA1 LYS 21 HB2 0.09 0.02 0.06 -0.04 1.87 2.00 2gkdA1 LYS 21 HB3 0.05 0.05 0.16 -0.04 1.79 2.01 2gkdA1 LYS 21 HG2 0.02 0.01 -0.07 -0.04 1.46 1.38 2gkdA1 LYS 21 HG3 0.02 0.00 -0.33 -0.04 1.46 1.11 2gkdA1 LYS 21 HD2 0.00 0.03 -0.08 -0.04 1.69 1.60 2gkdA1 LYS 21 HD3 -0.00 -0.07 0.01 -0.04 1.68 1.58 2gkdA1 LYS 21 HE2 0.08 -0.01 -0.03 -0.04 2.99 2.99 2gkdA1 LYS 21 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2gkdA1 THR 22 H 0.08 0.68 -0.20 -0.55 8.28 8.30 2gkdA1 THR 22 HA 0.25 0.01 0.32 -0.75 4.39 4.21 2gkdA1 THR 22 HB 0.01 0.06 0.10 -0.04 4.32 4.45 2gkdA1 THR 22 HG23 0.03 0.00 -0.11 -0.04 1.22 1.10 2gkdA1 PHE 23 H 0.48 0.59 -0.25 -0.55 8.34 8.61 2gkdA1 PHE 23 HA 0.48 -0.01 0.13 -0.75 4.62 4.47 2gkdA1 PHE 23 HB2 0.44 0.02 -0.00 -0.04 3.15 3.57 2gkdA1 PHE 23 HB3 0.20 0.03 0.04 -0.04 3.06 3.29 2gkdA1 PHE 23 HD2 0.00 0.00 -0.15 -0.04 7.28 7.09 2gkdA1 PHE 23 HE2 0.62 -0.02 -0.11 -0.04 7.38 7.82 2gkdA1 PHE 23 HZ 0.70 -0.01 -0.09 -0.04 7.32 7.87 2gkdA1 LEU 24 H -0.05 0.50 -0.21 -0.55 8.37 8.06 2gkdA1 LEU 24 HA -0.60 0.16 0.68 -0.75 4.35 3.84 2gkdA1 LEU 24 HB2 -0.31 -0.03 -0.10 -0.04 1.64 1.16 2gkdA1 LEU 24 HB3 -0.67 0.02 -0.13 -0.04 1.64 0.82 2gkdA1 LEU 24 HG -0.49 -0.03 -0.05 -0.04 1.64 1.03 2gkdA1 LEU 24 HD13 -0.57 0.00 -0.14 -0.04 0.93 0.19 2gkdA1 LEU 24 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.68 2gkdA1 GLU 25 H -0.12 0.36 0.03 -0.55 8.60 8.33 2gkdA1 GLU 25 HA -0.16 0.23 1.05 -0.75 4.29 4.65 2gkdA1 GLU 25 HB2 -0.08 0.10 0.13 -0.04 2.09 2.20 2gkdA1 GLU 25 HB3 -0.08 -0.03 0.10 -0.04 1.99 1.93 2gkdA1 GLU 25 HG2 -0.19 0.06 -0.33 -0.04 2.34 1.83 2gkdA1 GLU 25 HG3 -0.22 -0.02 -0.10 -0.04 2.34 1.96 2gkdA1 GLY 26 H 0.02 0.41 0.18 -0.55 8.43 8.49 2gkdA1 GLY 26 HA2 -0.14 0.09 0.41 -0.51 4.01 3.85 2gkdA1 GLY 26 HA3 0.01 -0.02 0.32 -0.51 4.01 3.81 2gkdA1 PHE 27 H -0.26 0.16 -0.82 -0.55 8.34 6.86 2gkdA1 PHE 27 HA -2.98 0.03 0.31 -0.75 4.62 1.22 2gkdA1 PHE 27 HB2 -0.50 0.08 -0.04 -0.04 3.15 2.66 2gkdA1 PHE 27 HB3 -0.47 0.01 -0.00 -0.04 3.06 2.55 2gkdA1 PHE 27 HD2 -0.28 0.06 -0.17 -0.04 7.28 6.85 2gkdA1 PHE 27 HE2 0.28 -0.02 -0.15 -0.04 7.38 7.45 2gkdA1 PHE 27 HZ -0.72 -0.03 -0.11 -0.04 7.32 6.42 2gkdA1 PRO 28 HA -0.13 0.03 0.33 -0.51 4.44 4.16 2gkdA1 PRO 28 HB2 -0.10 0.04 -0.07 -0.04 2.28 2.11 2gkdA1 PRO 28 HB3 -0.10 0.01 -0.01 -0.04 2.02 1.88 2gkdA1 PRO 28 HG2 -0.15 0.05 -0.02 -0.04 2.03 1.86 2gkdA1 PRO 28 HG3 -0.12 -0.05 0.10 -0.04 2.03 1.92 2gkdA1 PRO 28 HD2 -0.24 0.24 -0.02 -0.04 3.68 3.61 2gkdA1 PRO 28 HD3 -0.16 0.03 0.02 -0.04 3.65 3.50 2gkdA1 GLU 29 H -0.47 0.38 -0.68 -0.55 8.60 7.29 2gkdA1 GLU 29 HA -0.05 0.15 0.54 -0.75 4.29 4.18 2gkdA1 GLU 29 HB2 -0.04 -0.04 0.12 -0.04 2.09 2.09 2gkdA1 GLU 29 HB3 -0.09 -0.07 -0.03 -0.04 1.99 1.76 2gkdA1 GLU 29 HG2 -0.17 0.03 0.12 -0.04 2.34 2.27 2gkdA1 GLU 29 HG3 -0.03 0.01 -0.20 -0.04 2.34 2.08 2gkdA1 TRP 30 H -0.51 0.31 -0.22 -0.55 7.97 7.00 2gkdA1 TRP 30 HA -0.95 0.14 0.80 -0.75 4.62 3.86 2gkdA1 TRP 30 HB2 -0.24 -0.12 0.04 -0.04 3.23 2.87 2gkdA1 TRP 30 HB3 -0.43 -0.12 0.11 -0.04 3.23 2.75 2gkdA1 TRP 30 HD1 -0.27 -0.02 -0.21 -0.04 7.22 6.67 2gkdA1 TRP 30 HE1 -0.01 0.08 -0.20 -0.04 10.20 10.03 2gkdA1 TRP 30 HE3 -0.37 -0.23 0.03 -0.04 7.59 6.99 2gkdA1 TRP 30 HZ2 -0.10 0.21 -0.08 -0.04 7.44 7.43 2gkdA1 TRP 30 HZ3 -1.16 -0.09 -0.04 -0.04 7.13 5.81 2gkdA1 TRP 30 HH2 -0.48 0.05 -0.03 -0.04 7.19 6.70 2gkdA1 TRP 31 H -0.55 0.06 0.06 -0.55 7.97 7.00 2gkdA1 TRP 31 HA 0.32 0.20 0.42 -0.75 4.62 4.81 2gkdA1 TRP 31 HB2 -0.09 -0.01 0.14 -0.04 3.23 3.23 2gkdA1 TRP 31 HB3 0.22 0.13 -0.01 -0.04 3.23 3.53 2gkdA1 TRP 31 HD1 -0.01 -0.01 -0.11 -0.04 7.22 7.05 2gkdA1 TRP 31 HE1 0.01 -0.04 -0.01 -0.04 10.20 10.12 2gkdA1 TRP 31 HE3 0.14 0.10 -0.25 -0.04 7.59 7.55 2gkdA1 TRP 31 HZ2 0.02 -0.04 -0.01 -0.04 7.44 7.37 2gkdA1 TRP 31 HZ3 0.07 0.01 -0.04 -0.04 7.13 7.13 2gkdA1 TRP 31 HH2 0.04 -0.01 0.00 -0.04 7.19 7.19 2gkdA1 PRO 32 HA 0.08 0.21 0.62 -0.51 4.44 4.85 2gkdA1 PRO 32 HB2 0.01 0.04 -0.26 -0.04 2.28 2.04 2gkdA1 PRO 32 HB3 0.02 0.11 -0.13 -0.04 2.02 1.98 2gkdA1 PRO 32 HG2 -0.06 0.01 0.12 -0.04 2.03 2.06 2gkdA1 PRO 32 HG3 -0.08 0.01 0.09 -0.04 2.03 2.00 2gkdA1 PRO 32 HD2 0.30 -0.18 0.13 -0.04 3.68 3.89 2gkdA1 PRO 32 HD3 0.11 -0.11 0.23 -0.04 3.65 3.83 2gkdA1 ASN 33 H 0.20 -0.02 0.03 -0.55 8.53 8.20 2gkdA1 ASN 33 HA 0.08 0.31 0.89 -0.75 4.76 5.27 2gkdA1 ASN 33 HB2 0.10 0.01 -0.16 -0.04 2.88 2.80 2gkdA1 ASN 33 HB3 0.14 -0.02 -0.04 -0.04 2.79 2.82 2gkdA1 ASN 33 HD21 0.13 -0.01 -0.03 -0.04 7.03 7.07 2gkdA1 ASN 33 HD22 0.19 -0.07 -0.18 -0.04 7.74 7.64 2gkdA1 ASN 34 H 0.21 -0.03 -0.00 -0.55 8.53 8.16 2gkdA1 ASN 34 HA 0.15 0.12 -0.20 -0.75 4.76 4.07 2gkdA1 ASN 34 HB2 0.06 -0.08 -0.00 -0.04 2.88 2.82 2gkdA1 ASN 34 HB3 0.07 -0.08 -0.06 -0.04 2.79 2.68 2gkdA1 ASN 34 HD21 0.02 -0.01 -0.18 -0.04 7.03 6.82 2gkdA1 ASN 34 HD22 0.09 0.45 -0.47 -0.04 7.74 7.76 2gkdA1 PHE 35 H 0.26 0.10 -1.38 -0.55 8.34 6.77 2gkdA1 PHE 35 HA 0.09 0.15 0.29 -0.75 4.62 4.40 2gkdA1 PHE 35 HB2 0.13 -0.07 -0.30 -0.04 3.15 2.87 2gkdA1 PHE 35 HB3 0.07 0.02 -0.02 -0.04 3.06 3.08 2gkdA1 PHE 35 HD2 0.14 0.00 0.03 -0.04 7.28 7.41 2gkdA1 PHE 35 HE2 0.08 -0.03 0.00 -0.04 7.38 7.39 2gkdA1 PHE 35 HZ 0.02 -0.04 -0.00 -0.04 7.32 7.26 2gkdA1 ARG 36 H -0.00 0.73 -0.28 -0.55 8.46 8.35 2gkdA1 ARG 36 HA -0.09 0.09 0.66 -0.75 4.34 4.24 2gkdA1 ARG 36 HB2 -0.01 0.24 -0.27 -0.04 1.90 1.81 2gkdA1 ARG 36 HB3 -0.02 -0.12 -0.02 -0.04 1.80 1.60 2gkdA1 ARG 36 HG2 0.07 0.08 -0.59 -0.04 1.67 1.19 2gkdA1 ARG 36 HG3 0.02 -0.11 -0.10 -0.04 1.67 1.44 2gkdA1 ARG 36 HD2 0.05 -0.03 -0.01 -0.04 3.22 3.20 2gkdA1 ARG 36 HD3 0.02 -0.07 0.01 -0.04 3.22 3.14 2gkdA1 THR 37 H -0.04 0.16 0.08 -0.55 8.28 7.94 2gkdA1 THR 37 HA -0.04 0.31 0.76 -0.75 4.39 4.66 2gkdA1 THR 37 HB -0.04 -0.03 0.03 -0.04 4.32 4.25 2gkdA1 THR 37 HG23 -0.06 0.01 -0.13 -0.04 1.22 0.99 2gkdA1 THR 38 H -0.03 0.20 0.24 -0.55 8.28 8.14 2gkdA1 THR 38 HA -0.01 0.42 0.42 -0.75 4.39 4.47 2gkdA1 THR 38 HB -0.00 -0.52 0.36 -0.04 4.32 4.11 2gkdA1 THR 38 HG23 -0.02 0.06 -0.08 -0.04 1.22 1.14 2gkdA1 LYS 39 H -0.02 0.25 -0.57 -0.55 8.42 7.53 2gkdA1 LYS 39 HA -0.01 0.10 0.61 -0.75 4.32 4.27 2gkdA1 LYS 39 HB2 -0.02 0.23 -0.45 -0.04 1.87 1.59 2gkdA1 LYS 39 HB3 -0.04 0.10 -0.23 -0.04 1.79 1.58 2gkdA1 LYS 39 HG2 0.01 0.07 -0.01 -0.04 1.46 1.49 2gkdA1 LYS 39 HG3 0.01 0.06 -0.03 -0.04 1.46 1.46 2gkdA1 LYS 39 HD2 0.03 0.10 0.02 -0.04 1.69 1.79 2gkdA1 LYS 39 HD3 -0.07 -0.65 0.08 -0.04 1.68 1.00 2gkdA1 LYS 39 HE2 0.01 -0.01 0.08 -0.04 2.99 3.03 2gkdA1 LYS 39 HE3 0.04 0.08 0.07 -0.04 2.99 3.14 2gkdA1 VAL 40 H -0.14 0.21 -0.05 -0.55 8.24 7.72 2gkdA1 VAL 40 HA -0.73 0.08 0.72 -0.75 4.13 3.45 2gkdA1 VAL 40 HB -0.73 -0.10 0.02 -0.04 2.12 1.26 2gkdA1 VAL 40 HG13 -0.10 0.04 0.05 -0.04 0.97 0.91 2gkdA1 VAL 40 HG23 -0.16 0.01 -0.31 -0.04 0.95 0.45 2gkdA1 GLY 41 H -0.06 0.11 -0.24 -0.55 8.43 7.69 2gkdA1 GLY 41 HA2 0.02 0.03 0.39 -0.51 4.01 3.94 2gkdA1 GLY 41 HA3 -0.01 0.29 0.50 -0.51 4.01 4.28 2gkdA1 ALA 42 H -0.08 0.22 0.16 -0.55 8.40 8.15 2gkdA1 ALA 42 HA -0.05 0.20 0.45 -0.75 4.34 4.19 2gkdA1 ALA 42 HB3 -0.04 -0.10 0.00 -0.04 1.41 1.23 2gkdA1 PRO 43 HA -0.07 0.14 0.46 -0.51 4.44 4.45 2gkdA1 PRO 43 HB2 -0.05 0.02 0.31 -0.04 2.28 2.52 2gkdA1 PRO 43 HB3 -0.05 0.07 0.18 -0.04 2.02 2.17 2gkdA1 PRO 43 HG2 -0.04 0.06 0.14 -0.04 2.03 2.15 2gkdA1 PRO 43 HG3 -0.04 0.08 0.12 -0.04 2.03 2.14 2gkdA1 PRO 43 HD2 -0.05 0.11 0.24 -0.04 3.68 3.94 2gkdA1 PRO 43 HD3 -0.05 0.12 0.29 -0.04 3.65 3.97 2gkdA1 LEU 44 H -0.12 0.62 0.18 -0.55 8.37 8.50 2gkdA1 LEU 44 HA -0.10 0.09 0.39 -0.75 4.35 3.97 2gkdA1 LEU 44 HB2 -0.07 0.23 0.18 -0.04 1.64 1.94 2gkdA1 LEU 44 HB3 -0.10 -0.26 0.11 -0.04 1.64 1.35 2gkdA1 LEU 44 HG -0.11 0.03 -0.15 -0.04 1.64 1.37 2gkdA1 LEU 44 HD13 -0.07 -0.02 0.10 -0.04 0.93 0.90 2gkdA1 LEU 44 HD23 -0.04 -0.02 -0.21 -0.04 0.89 0.57 2gkdA1 GLY 45 H -0.21 0.18 0.25 -0.55 8.43 8.11 2gkdA1 GLY 45 HA2 -0.72 -0.11 0.28 -0.51 4.01 2.95 2gkdA1 GLY 45 HA3 -0.34 0.15 0.72 -0.51 4.01 4.03 2gkdA1 VAL 46 H -0.23 0.43 -0.23 -0.55 8.24 7.65 2gkdA1 VAL 46 HA -0.24 -0.06 0.98 -0.75 4.13 4.06 2gkdA1 VAL 46 HB -0.46 0.29 0.04 -0.04 2.12 1.95 2gkdA1 VAL 46 HG13 -0.62 -0.03 -0.22 -0.04 0.97 0.06 2gkdA1 VAL 46 HG23 -1.16 -0.02 -0.20 -0.04 0.95 -0.47 2gkdA1 ASP 47 H -0.06 0.79 0.35 -0.55 8.40 8.94 2gkdA1 ASP 47 HA -0.04 0.15 0.90 -0.75 4.63 4.89 2gkdA1 ASP 47 HB2 0.04 0.09 0.06 -0.04 2.71 2.87 2gkdA1 ASP 47 HB3 0.08 0.02 0.25 -0.04 2.70 3.01 2gkdA1 LYS 48 H -0.03 0.22 0.20 -0.55 8.42 8.26 2gkdA1 LYS 48 HA 0.01 0.15 0.44 -0.75 4.32 4.17 2gkdA1 LYS 48 HB2 0.01 -0.03 0.14 -0.04 1.87 1.96 2gkdA1 LYS 48 HB3 0.06 0.04 0.01 -0.04 1.79 1.86 2gkdA1 LYS 48 HG2 -0.04 0.06 0.07 -0.04 1.46 1.50 2gkdA1 LYS 48 HG3 0.02 0.02 0.01 -0.04 1.46 1.47 2gkdA1 LYS 48 HD2 0.00 0.00 -0.10 -0.04 1.69 1.55 2gkdA1 LYS 48 HD3 0.05 -0.04 -0.07 -0.04 1.68 1.58 2gkdA1 LYS 48 HE2 -0.24 -0.01 -0.23 -0.04 2.99 2.48 2gkdA1 LYS 48 HE3 -0.14 -0.19 -0.56 -0.04 2.99 2.06 2gkdA1 LYS 49 H 0.01 0.06 0.06 -0.55 8.42 7.98 2gkdA1 LYS 49 HA 0.02 0.14 0.27 -0.75 4.32 4.00 2gkdA1 LYS 49 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 2gkdA1 LYS 49 HB3 0.01 0.00 0.09 -0.04 1.79 1.85 2gkdA1 LYS 49 HG2 -0.01 -0.10 0.07 -0.04 1.46 1.38 2gkdA1 LYS 49 HG3 -0.00 0.05 -0.16 -0.04 1.46 1.30 2gkdA1 LYS 49 HD2 -0.01 0.01 0.02 -0.04 1.69 1.67 2gkdA1 LYS 49 HD3 -0.02 0.01 -0.02 -0.04 1.68 1.62 2gkdA1 LYS 49 HE2 -0.01 0.01 -0.07 -0.04 2.99 2.89 2gkdA1 LYS 49 HE3 -0.00 0.02 -0.02 -0.04 2.99 2.95 2gkdA1 GLY 50 H 0.02 -0.13 -0.48 -0.55 8.43 7.29 2gkdA1 GLY 50 HA2 0.03 0.25 0.89 -0.51 4.01 4.66 2gkdA1 GLY 50 HA3 0.03 -0.03 0.17 -0.51 4.01 3.68 2gkdA1 GLY 51 H 0.04 0.02 -0.20 -0.55 8.43 7.74 2gkdA1 GLY 51 HA2 0.05 0.08 0.39 -0.51 4.01 4.02 2gkdA1 GLY 51 HA3 0.08 0.12 0.54 -0.51 4.01 4.23 2gkdA1 ARG 52 H 0.05 0.32 0.23 -0.55 8.46 8.51 2gkdA1 ARG 52 HA 0.19 0.18 0.81 -0.75 4.34 4.76 2gkdA1 ARG 52 HB2 0.48 0.05 -0.01 -0.04 1.90 2.38 2gkdA1 ARG 52 HB3 0.18 0.18 -0.18 -0.04 1.80 1.94 2gkdA1 ARG 52 HG2 0.12 -0.16 -0.25 -0.04 1.67 1.34 2gkdA1 ARG 52 HG3 0.30 -0.06 0.01 -0.04 1.67 1.88 2gkdA1 ARG 52 HD2 0.20 0.05 -0.11 -0.04 3.22 3.32 2gkdA1 ARG 52 HD3 0.10 0.08 -0.15 -0.04 3.22 3.20 2gkdA1 TRP 53 H 0.22 0.61 0.31 -0.55 7.97 8.55 2gkdA1 TRP 53 HA -0.16 0.05 0.81 -0.75 4.62 4.57 2gkdA1 TRP 53 HB2 -0.26 -0.38 0.11 -0.04 3.23 2.66 2gkdA1 TRP 53 HB3 -0.17 0.21 0.05 -0.04 3.23 3.27 2gkdA1 TRP 53 HD1 -0.11 -0.00 -0.11 -0.04 7.22 6.95 2gkdA1 TRP 53 HE1 0.00 -0.06 -0.18 -0.04 10.20 9.92 2gkdA1 TRP 53 HE3 0.49 -0.01 -0.08 -0.04 7.59 7.95 2gkdA1 TRP 53 HZ2 0.08 -0.07 -0.12 -0.04 7.44 7.29 2gkdA1 TRP 53 HZ3 0.48 -0.04 -0.03 -0.04 7.13 7.50 2gkdA1 TRP 53 HH2 -0.98 -0.03 -0.06 -0.04 7.19 6.08 2gkdA1 TYR 54 H -0.07 0.21 0.05 -0.55 8.29 7.93 2gkdA1 TYR 54 HA -0.25 0.48 0.73 -0.75 4.56 4.76 2gkdA1 TYR 54 HB2 -0.10 -0.10 -0.16 -0.04 3.06 2.66 2gkdA1 TYR 54 HB3 -0.10 0.08 -0.05 -0.04 2.98 2.88 2gkdA1 TYR 54 HD2 -0.05 0.10 -0.30 -0.04 7.15 6.85 2gkdA1 TYR 54 HE2 -0.02 -0.04 -0.11 -0.04 6.85 6.64 2gkdA1 GLU 55 H -0.05 0.56 0.01 -0.55 8.60 8.57 2gkdA1 GLU 55 HA -0.10 0.02 0.81 -0.75 4.29 4.26 2gkdA1 GLU 55 HB2 0.04 0.15 -0.13 -0.04 2.09 2.10 2gkdA1 GLU 55 HB3 -0.08 -0.11 -0.01 -0.04 1.99 1.75 2gkdA1 GLU 55 HG2 -0.34 -0.11 0.03 -0.04 2.34 1.88 2gkdA1 GLU 55 HG3 -0.45 0.14 -0.34 -0.04 2.34 1.65 2gkdA1 ILE 56 H -0.05 0.06 -0.06 -0.55 8.25 7.65 2gkdA1 ILE 56 HA -0.02 0.27 0.73 -0.75 4.18 4.40 2gkdA1 ILE 56 HB -0.04 -0.10 0.22 -0.04 1.89 1.94 2gkdA1 ILE 56 HG12 -0.05 -0.14 -0.21 -0.04 1.49 1.04 2gkdA1 ILE 56 HG13 -0.04 0.09 0.03 -0.04 1.21 1.25 2gkdA1 ILE 56 HG23 -0.03 0.05 -0.01 -0.04 0.93 0.90 2gkdA1 ILE 56 HD13 -0.04 0.01 -0.15 -0.04 0.88 0.65 2gkdA1 ASP 57 H 0.00 0.15 0.20 -0.55 8.40 8.21 2gkdA1 ASP 57 HA 0.00 0.10 0.64 -0.75 4.63 4.62 2gkdA1 ASP 57 HB2 0.03 0.02 -0.24 -0.04 2.71 2.48 2gkdA1 ASP 57 HB3 0.01 -0.10 -0.48 -0.04 2.70 2.09 2gkdA1 GLU 58 H -0.00 0.25 0.18 -0.55 8.60 8.48 2gkdA1 GLU 58 HA -0.01 0.15 0.46 -0.75 4.29 4.14 2gkdA1 GLU 58 HB2 -0.01 0.03 0.07 -0.04 2.09 2.14 2gkdA1 GLU 58 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 2gkdA1 GLU 58 HG2 0.00 0.02 0.16 -0.04 2.34 2.48 2gkdA1 GLU 58 HG3 -0.00 -0.01 -0.04 -0.04 2.34 2.25 2gkdA1 GLN 59 H -0.00 0.00 -0.25 -0.55 8.47 7.67 2gkdA1 GLN 59 HA -0.01 0.21 0.66 -0.75 4.36 4.46 2gkdA1 GLN 59 HB2 -0.00 0.03 0.10 -0.04 2.15 2.23 2gkdA1 GLN 59 HB3 0.00 -0.01 0.00 -0.04 2.02 1.97 2gkdA1 GLN 59 HG2 0.00 -0.09 -0.21 -0.04 2.40 2.06 2gkdA1 GLN 59 HG3 0.00 0.02 -0.17 -0.04 2.39 2.21 2gkdA1 GLN 59 HE21 0.01 0.01 -0.02 -0.04 6.97 6.93 2gkdA1 GLN 59 HE22 0.01 0.01 -0.06 -0.04 7.69 7.61 2gkdA1 GLY 60 H -0.01 0.19 -0.69 -0.55 8.43 7.38 2gkdA1 GLY 60 HA2 -0.02 0.08 0.23 -0.51 4.01 3.79 2gkdA1 GLY 60 HA3 -0.02 0.08 0.56 -0.51 4.01 4.12 2gkdA1 GLU 61 H -0.02 0.22 0.06 -0.55 8.60 8.31 2gkdA1 GLU 61 HA -0.00 0.20 1.21 -0.75 4.29 4.94 2gkdA1 GLU 61 HB2 -0.04 -0.04 0.11 -0.04 2.09 2.08 2gkdA1 GLU 61 HB3 0.01 0.10 0.03 -0.04 1.99 2.09 2gkdA1 GLU 61 HG2 -0.16 0.00 -0.11 -0.04 2.34 2.04 2gkdA1 GLU 61 HG3 -0.07 0.02 -0.31 -0.04 2.34 1.94 2gkdA1 GLU 62 H 0.04 0.26 0.07 -0.55 8.60 8.42 2gkdA1 GLU 62 HA 0.08 0.12 0.62 -0.75 4.29 4.36 2gkdA1 GLU 62 HB2 0.05 -0.06 -0.37 -0.04 2.09 1.68 2gkdA1 GLU 62 HB3 0.18 0.17 -0.27 -0.04 1.99 2.03 2gkdA1 GLU 62 HG2 0.05 0.01 -0.03 -0.04 2.34 2.33 2gkdA1 GLU 62 HG3 0.03 0.11 -0.19 -0.04 2.34 2.25 2gkdA1 HIS 63 H 0.27 0.05 -0.04 -0.55 8.41 8.14 2gkdA1 HIS 63 HA 0.03 -0.01 0.16 -0.75 4.63 4.05 2gkdA1 HIS 63 HB2 0.03 0.39 0.01 -0.04 3.26 3.66 2gkdA1 HIS 63 HB3 0.02 -0.21 0.09 -0.04 3.20 3.06 2gkdA1 HIS 63 HD2 -0.10 0.01 -0.28 -0.04 6.97 6.55 2gkdA1 HIS 63 HE1 -0.54 0.03 -0.17 -0.04 7.75 7.03 2gkdA1 THR 64 H -0.02 0.04 0.04 -0.55 8.28 7.80 2gkdA1 THR 64 HA -0.74 0.55 1.05 -0.75 4.39 4.49 2gkdA1 THR 64 HB -0.16 0.02 0.11 -0.04 4.32 4.25 2gkdA1 THR 64 HG23 -0.06 -0.02 0.10 -0.04 1.22 1.20 2gkdA1 PHE 65 H -0.29 0.57 0.23 -0.55 8.34 8.30 2gkdA1 PHE 65 HA -0.41 0.17 0.42 -0.75 4.62 4.05 2gkdA1 PHE 65 HB2 -0.36 0.01 -0.28 -0.04 3.15 2.49 2gkdA1 PHE 65 HB3 0.06 0.01 -0.03 -0.04 3.06 3.05 2gkdA1 PHE 65 HD2 -0.20 0.03 -0.18 -0.04 7.28 6.89 2gkdA1 PHE 65 HE2 -0.06 -0.07 -0.01 -0.04 7.38 7.20 2gkdA1 PHE 65 HZ 0.12 -0.13 0.03 -0.04 7.32 7.31 2gkdA1 GLY 66 H -0.37 0.10 -0.02 -0.55 8.43 7.59 2gkdA1 GLY 66 HA2 -0.63 0.28 0.17 -0.51 4.01 3.33 2gkdA1 GLY 66 HA3 -1.06 0.09 0.55 -0.51 4.01 3.08 2gkdA1 LEU 67 H -0.27 0.40 -0.01 -0.55 8.37 7.95 2gkdA1 LEU 67 HA -0.00 0.18 1.00 -0.75 4.35 4.78 2gkdA1 LEU 67 HB2 -0.05 0.09 0.06 -0.04 1.64 1.70 2gkdA1 LEU 67 HB3 -0.07 0.01 0.05 -0.04 1.64 1.59 2gkdA1 LEU 67 HG -0.16 -0.16 0.24 -0.04 1.64 1.51 2gkdA1 LEU 67 HD13 -0.12 0.01 0.02 -0.04 0.93 0.80 2gkdA1 LEU 67 HD23 -0.15 -0.04 -0.10 -0.04 0.89 0.57 2gkdA1 ILE 68 H 0.11 0.46 0.13 -0.55 8.25 8.40 2gkdA1 ILE 68 HA 0.07 -0.05 0.62 -0.75 4.18 4.06 2gkdA1 ILE 68 HB 0.13 0.11 0.08 -0.04 1.89 2.17 2gkdA1 ILE 68 HG12 0.54 -0.02 -0.20 -0.04 1.49 1.78 2gkdA1 ILE 68 HG13 0.41 -0.02 -0.37 -0.04 1.21 1.19 2gkdA1 ILE 68 HG23 0.16 -0.01 -0.24 -0.04 0.93 0.80 2gkdA1 ILE 68 HD13 0.02 -0.03 -0.15 -0.04 0.88 0.68 2gkdA1 ARG 69 H 0.03 0.83 0.50 -0.55 8.46 9.26 2gkdA1 ARG 69 HA 0.02 0.16 0.71 -0.75 4.34 4.48 2gkdA1 ARG 69 HB2 0.03 -0.07 -0.00 -0.04 1.90 1.82 2gkdA1 ARG 69 HB3 0.02 -0.03 0.07 -0.04 1.80 1.82 2gkdA1 ARG 69 HG2 -0.06 0.04 -0.10 -0.04 1.67 1.50 2gkdA1 ARG 69 HG3 -0.04 -0.10 -0.15 -0.04 1.67 1.34 2gkdA1 ARG 69 HD2 -0.03 0.09 -0.23 -0.04 3.22 3.00 2gkdA1 ARG 69 HD3 -0.10 0.04 -0.10 -0.04 3.22 3.02 2gkdA1 LYS 70 H 0.09 0.35 0.19 -0.55 8.42 8.49 2gkdA1 LYS 70 HA 0.07 0.16 0.73 -0.75 4.32 4.54 2gkdA1 LYS 70 HB2 0.07 0.15 -0.08 -0.04 1.87 1.97 2gkdA1 LYS 70 HB3 0.09 -0.15 0.09 -0.04 1.79 1.78 2gkdA1 LYS 70 HG2 0.11 -0.07 -0.28 -0.04 1.46 1.17 2gkdA1 LYS 70 HG3 0.07 0.07 -0.12 -0.04 1.46 1.44 2gkdA1 LYS 70 HD2 0.09 -0.06 -0.07 -0.04 1.69 1.61 2gkdA1 LYS 70 HD3 0.08 0.02 -0.09 -0.04 1.68 1.65 2gkdA1 LYS 70 HE2 0.06 0.05 -0.03 -0.04 2.99 3.03 2gkdA1 LYS 70 HE3 0.06 -0.01 -0.04 -0.04 2.99 2.96 2gkdA1 VAL 71 H 0.09 0.26 -0.00 -0.55 8.24 8.03 2gkdA1 VAL 71 HA 0.20 0.17 0.97 -0.75 4.13 4.72 2gkdA1 VAL 71 HB 0.10 0.04 0.22 -0.04 2.12 2.44 2gkdA1 VAL 71 HG13 0.21 0.00 0.02 -0.04 0.97 1.16 2gkdA1 VAL 71 HG23 0.10 0.01 -0.14 -0.04 0.95 0.89 2gkdA1 ASP 72 H 0.14 0.63 0.07 -0.55 8.40 8.69 2gkdA1 ASP 72 HA 0.02 0.14 0.64 -0.75 4.63 4.68 2gkdA1 ASP 72 HB2 0.08 -0.06 -0.00 -0.04 2.71 2.69 2gkdA1 ASP 72 HB3 0.06 -0.11 0.29 -0.04 2.70 2.90 2gkdA1 GLU 73 H -0.07 0.28 -0.25 -0.55 8.60 8.01 2gkdA1 GLU 73 HA -0.56 0.04 0.20 -0.75 4.29 3.21 2gkdA1 GLU 73 HB2 -0.23 0.01 0.08 -0.04 2.09 1.91 2gkdA1 GLU 73 HB3 -0.13 -0.01 -0.07 -0.04 1.99 1.74 2gkdA1 GLU 73 HG2 -0.08 -0.00 -0.61 -0.04 2.34 1.61 2gkdA1 GLU 73 HG3 -0.15 0.05 -0.39 -0.04 2.34 1.82 2gkdA1 PRO 74 HA -0.29 0.04 0.55 -0.51 4.44 4.23 2gkdA1 PRO 74 HB2 -0.12 0.01 0.11 -0.04 2.28 2.24 2gkdA1 PRO 74 HB3 -0.08 -0.00 -0.23 -0.04 2.02 1.67 2gkdA1 PRO 74 HG2 -0.12 0.03 0.06 -0.04 2.03 1.96 2gkdA1 PRO 74 HG3 -0.17 0.05 0.05 -0.04 2.03 1.92 2gkdA1 PRO 74 HD2 -0.27 0.12 0.14 -0.04 3.68 3.62 2gkdA1 PRO 74 HD3 -0.66 0.10 0.06 -0.04 3.65 3.12 2gkdA1 ASP 75 H 0.01 0.30 -0.01 -0.55 8.40 8.16 2gkdA1 ASP 75 HA 0.09 0.04 0.55 -0.75 4.63 4.55 2gkdA1 ASP 75 HB2 -0.02 0.05 -0.25 -0.04 2.71 2.45 2gkdA1 ASP 75 HB3 0.01 0.33 0.11 -0.04 2.70 3.12 2gkdA1 THR 76 H 0.10 0.63 0.21 -0.55 8.28 8.67 2gkdA1 THR 76 HA 0.23 0.30 1.07 -0.75 4.39 5.24 2gkdA1 THR 76 HB 0.12 -0.07 -0.08 -0.04 4.32 4.26 2gkdA1 THR 76 HG23 0.10 0.05 -0.06 -0.04 1.22 1.26 2gkdA1 LEU 77 H 0.23 0.59 0.27 -0.55 8.37 8.90 2gkdA1 LEU 77 HA 0.26 0.34 0.97 -0.75 4.35 5.16 2gkdA1 LEU 77 HB2 0.46 -0.06 0.13 -0.04 1.64 2.14 2gkdA1 LEU 77 HB3 0.47 0.03 0.01 -0.04 1.64 2.11 2gkdA1 LEU 77 HG 0.51 0.12 -0.20 -0.04 1.64 2.02 2gkdA1 LEU 77 HD13 0.62 -0.01 -0.29 -0.04 0.93 1.21 2gkdA1 LEU 77 HD23 0.62 0.00 -0.13 -0.04 0.89 1.34 2gkdA1 VAL 78 H 0.15 0.45 0.28 -0.55 8.24 8.57 2gkdA1 VAL 78 HA 0.08 0.33 1.23 -0.75 4.13 5.02 2gkdA1 VAL 78 HB 0.07 -0.09 0.17 -0.04 2.12 2.23 2gkdA1 VAL 78 HG13 0.03 0.01 -0.19 -0.04 0.97 0.77 2gkdA1 VAL 78 HG23 0.11 -0.01 -0.02 -0.04 0.95 0.99 2gkdA1 ILE 79 H -0.27 0.49 0.36 -0.55 8.25 8.29 2gkdA1 ILE 79 HA -0.08 0.09 0.96 -0.75 4.18 4.40 2gkdA1 ILE 79 HB -0.05 -0.03 -0.09 -0.04 1.89 1.69 2gkdA1 ILE 79 HG12 -0.13 -0.03 -0.06 -0.04 1.49 1.24 2gkdA1 ILE 79 HG13 -1.21 -0.02 -0.31 -0.04 1.21 -0.37 2gkdA1 ILE 79 HG23 0.47 0.04 -0.31 -0.04 0.93 1.08 2gkdA1 ILE 79 HD13 -0.78 0.05 -0.06 -0.04 0.88 0.04 2gkdA1 GLY 80 H -0.25 0.26 0.06 -0.55 8.43 7.95 2gkdA1 GLY 80 HA2 -0.39 0.31 1.02 -0.51 4.01 4.44 2gkdA1 GLY 80 HA3 -0.25 0.04 0.41 -0.51 4.01 3.70 2gkdA1 TRP 81 H -0.06 0.90 0.20 -0.55 7.97 8.46 2gkdA1 TRP 81 HA -0.41 0.04 0.22 -0.75 4.62 3.72 2gkdA1 TRP 81 HB2 -0.22 0.01 -0.21 -0.04 3.23 2.77 2gkdA1 TRP 81 HB3 -0.24 -0.16 -0.21 -0.04 3.23 2.57 2gkdA1 TRP 81 HD1 -0.20 -0.14 -0.30 -0.04 7.22 6.54 2gkdA1 TRP 81 HE1 -0.15 0.15 -0.33 -0.04 10.20 9.83 2gkdA1 TRP 81 HE3 -0.23 0.04 -0.10 -0.04 7.59 7.26 2gkdA1 TRP 81 HZ2 -0.14 -0.02 -0.02 -0.04 7.44 7.22 2gkdA1 TRP 81 HZ3 -0.25 0.01 -0.07 -0.04 7.13 6.77 2gkdA1 TRP 81 HH2 -0.17 -0.03 -0.01 -0.04 7.19 6.95 2gkdA1 ARG 82 H -1.48 0.32 0.10 -0.55 8.46 6.85 2gkdA1 ARG 82 HA -0.68 -0.01 0.25 -0.75 4.34 3.14 2gkdA1 ARG 82 HB2 -0.51 -0.08 -0.57 -0.04 1.90 0.70 2gkdA1 ARG 82 HB3 -0.49 0.10 -0.59 -0.04 1.80 0.78 2gkdA1 ARG 82 HG2 -0.24 -0.03 -0.12 -0.04 1.67 1.25 2gkdA1 ARG 82 HG3 -0.20 -0.05 0.11 -0.04 1.67 1.49 2gkdA1 ARG 82 HD2 -0.17 0.41 0.12 -0.04 3.22 3.54 2gkdA1 ARG 82 HD3 -0.21 -0.14 -0.24 -0.04 3.22 2.58 2gkdA1 LEU 83 H -0.36 0.20 0.14 -0.55 8.37 7.79 2gkdA1 LEU 83 HA -0.55 0.19 0.89 -0.75 4.35 4.13 2gkdA1 LEU 83 HB2 -0.08 -0.22 0.15 -0.04 1.64 1.45 2gkdA1 LEU 83 HB3 -0.72 0.03 -0.08 -0.04 1.64 0.83 2gkdA1 LEU 83 HG -0.32 -0.09 -0.15 -0.04 1.64 1.04 2gkdA1 LEU 83 HD13 0.02 0.10 -0.09 -0.04 0.93 0.92 2gkdA1 LEU 83 HD23 0.35 0.05 0.06 -0.04 0.89 1.32 2gkdA1 ASN 84 H 0.11 0.07 0.09 -0.55 8.53 8.26 2gkdA1 ASN 84 HA 0.20 0.13 0.38 -0.75 4.76 4.71 2gkdA1 ASN 84 HB2 0.09 -0.01 -0.03 -0.04 2.88 2.89 2gkdA1 ASN 84 HB3 -0.01 0.03 -0.07 -0.04 2.79 2.70 2gkdA1 ASN 84 HD21 -0.17 0.03 -0.16 -0.04 7.03 6.69 2gkdA1 ASN 84 HD22 0.10 0.04 -0.25 -0.04 7.74 7.59 2gkdA1 GLY 85 H 0.07 0.09 0.07 -0.55 8.43 8.11 2gkdA1 GLY 85 HA2 0.10 0.13 0.58 -0.51 4.01 4.31 2gkdA1 GLY 85 HA3 0.09 -0.00 0.42 -0.51 4.01 4.01 2gkdA1 PHE 86 H 0.19 0.52 0.07 -0.55 8.34 8.57 2gkdA1 PHE 86 HA 0.03 0.22 0.75 -0.75 4.62 4.87 2gkdA1 PHE 86 HB2 0.04 -0.05 -0.30 -0.04 3.15 2.80 2gkdA1 PHE 86 HB3 0.05 -0.02 -0.08 -0.04 3.06 2.97 2gkdA1 PHE 86 HD2 0.04 0.03 -0.02 -0.04 7.28 7.29 2gkdA1 PHE 86 HE2 0.04 0.08 0.04 -0.04 7.38 7.49 2gkdA1 PHE 86 HZ 0.03 0.02 0.04 -0.04 7.32 7.38 2gkdA1 GLY 87 H -0.69 0.18 0.03 -0.55 8.43 7.40 2gkdA1 GLY 87 HA2 -0.08 0.16 0.64 -0.51 4.01 4.22 2gkdA1 GLY 87 HA3 -0.17 0.04 0.39 -0.51 4.01 3.76 2gkdA1 ARG 88 H 0.08 0.43 -0.27 -0.55 8.46 8.15 2gkdA1 ARG 88 HA 0.16 0.02 0.32 -0.75 4.34 4.08 2gkdA1 ARG 88 HB2 0.16 0.10 0.08 -0.04 1.90 2.20 2gkdA1 ARG 88 HB3 0.18 -0.12 -0.05 -0.04 1.80 1.77 2gkdA1 ARG 88 HG2 0.11 0.32 0.04 -0.04 1.67 2.11 2gkdA1 ARG 88 HG3 0.12 0.09 -0.02 -0.04 1.67 1.82 2gkdA1 ARG 88 HD2 0.10 0.15 -0.60 -0.04 3.22 2.83 2gkdA1 ARG 88 HD3 0.08 -0.03 -0.16 -0.04 3.22 3.06 2gkdA1 ILE 89 H 0.17 0.07 0.18 -0.55 8.25 8.12 2gkdA1 ILE 89 HA 0.07 0.15 0.85 -0.75 4.18 4.49 2gkdA1 ILE 89 HB 0.03 0.13 0.01 -0.04 1.89 2.02 2gkdA1 ILE 89 HG12 0.02 -0.24 0.17 -0.04 1.49 1.40 2gkdA1 ILE 89 HG13 -0.00 -0.00 0.03 -0.04 1.21 1.20 2gkdA1 ILE 89 HG23 0.07 -0.01 -0.10 -0.04 0.93 0.84 2gkdA1 ILE 89 HD13 -0.21 0.06 -0.04 -0.04 0.88 0.65 2gkdA1 ASP 90 H 0.06 0.10 0.12 -0.55 8.40 8.13 2gkdA1 ASP 90 HA 0.10 0.18 0.46 -0.75 4.63 4.62 2gkdA1 ASP 90 HB2 0.05 0.07 0.10 -0.04 2.71 2.88 2gkdA1 ASP 90 HB3 0.05 0.04 0.09 -0.04 2.70 2.83 2gkdA1 PRO 91 HA 0.44 0.06 0.35 -0.51 4.44 4.78 2gkdA1 PRO 91 HB2 0.03 0.03 0.16 -0.04 2.28 2.46 2gkdA1 PRO 91 HB3 0.10 0.21 0.15 -0.04 2.02 2.44 2gkdA1 PRO 91 HG2 0.01 0.06 0.08 -0.04 2.03 2.15 2gkdA1 PRO 91 HG3 0.03 0.05 0.07 -0.04 2.03 2.14 2gkdA1 PRO 91 HD2 0.05 0.12 0.11 -0.04 3.68 3.92 2gkdA1 PRO 91 HD3 0.07 0.14 0.19 -0.04 3.65 4.01 2gkdA1 ASP 92 H -0.04 0.70 -0.70 -0.55 8.40 7.81 2gkdA1 ASP 92 HA -0.00 0.11 0.31 -0.75 4.63 4.30 2gkdA1 ASP 92 HB2 0.03 -0.04 -0.00 -0.04 2.71 2.66 2gkdA1 ASP 92 HB3 0.01 0.05 0.00 -0.04 2.70 2.72 2gkdA1 ASN 93 H -0.25 -0.04 -0.78 -0.55 8.53 6.92 2gkdA1 ASN 93 HA -0.12 0.22 0.56 -0.75 4.76 4.67 2gkdA1 ASN 93 HB2 -0.78 -0.02 -0.13 -0.04 2.88 1.91 2gkdA1 ASN 93 HB3 -0.61 0.04 -0.01 -0.04 2.79 2.17 2gkdA1 ASN 93 HD21 -1.42 -0.07 -0.06 -0.04 7.03 5.44 2gkdA1 ASN 93 HD22 -0.90 0.09 -0.07 -0.04 7.74 6.83 2gkdA1 SER 94 H -0.13 0.18 -0.16 -0.55 8.46 7.80 2gkdA1 SER 94 HA -0.20 0.11 0.38 -0.75 4.49 4.03 2gkdA1 SER 94 HB2 -1.01 0.13 0.36 -0.04 3.95 3.39 2gkdA1 SER 94 HB3 -0.86 -0.03 0.04 -0.04 3.93 3.04 2gkdA1 SER 95 H -0.07 0.71 -0.63 -0.55 8.46 7.92 2gkdA1 SER 95 HA 0.18 -0.15 0.17 -0.75 4.49 3.93 2gkdA1 SER 95 HB2 0.26 -0.03 -0.15 -0.04 3.95 4.00 2gkdA1 SER 95 HB3 0.18 0.04 -0.10 -0.04 3.93 4.01 2gkdA1 GLU 96 H 0.12 -0.09 0.10 -0.55 8.60 8.18 2gkdA1 GLU 96 HA -0.42 0.50 1.01 -0.75 4.29 4.62 2gkdA1 GLU 96 HB2 -0.19 0.07 -0.08 -0.04 2.09 1.85 2gkdA1 GLU 96 HB3 -0.13 -0.15 0.06 -0.04 1.99 1.73 2gkdA1 GLU 96 HG2 -0.27 -0.05 -0.21 -0.04 2.34 1.77 2gkdA1 GLU 96 HG3 -0.17 0.07 -0.13 -0.04 2.34 2.08 2gkdA1 PHE 97 H -0.60 0.61 0.32 -0.55 8.34 8.11 2gkdA1 PHE 97 HA 0.07 0.02 0.41 -0.75 4.62 4.37 2gkdA1 PHE 97 HB2 0.11 -0.02 -0.20 -0.04 3.15 2.99 2gkdA1 PHE 97 HB3 0.07 0.03 -0.06 -0.04 3.06 3.06 2gkdA1 PHE 97 HD2 0.01 -0.04 -0.42 -0.04 7.28 6.79 2gkdA1 PHE 97 HE2 -0.13 0.00 -0.15 -0.04 7.38 7.06 2gkdA1 PHE 97 HZ -0.81 0.04 -0.14 -0.04 7.32 6.37 2gkdA1 THR 98 H 0.32 0.41 0.10 -0.55 8.28 8.55 2gkdA1 THR 98 HA 0.16 0.06 0.77 -0.75 4.39 4.63 2gkdA1 THR 98 HB 0.16 0.01 0.31 -0.04 4.32 4.75 2gkdA1 THR 98 HG23 0.11 -0.00 -0.10 -0.04 1.22 1.19 2gkdA1 VAL 99 H 0.21 0.58 0.20 -0.55 8.24 8.68 2gkdA1 VAL 99 HA 0.10 0.03 0.64 -0.75 4.13 4.15 2gkdA1 VAL 99 HB 0.20 0.07 0.36 -0.04 2.12 2.71 2gkdA1 VAL 99 HG13 -0.43 -0.02 -0.22 -0.04 0.97 0.26 2gkdA1 VAL 99 HG23 0.46 -0.01 -0.03 -0.04 0.95 1.33 2gkdA1 THR 100 H -0.07 0.50 0.15 -0.55 8.28 8.31 2gkdA1 THR 100 HA 0.03 0.14 0.83 -0.75 4.39 4.64 2gkdA1 THR 100 HB -0.02 -0.03 0.34 -0.04 4.32 4.57 2gkdA1 THR 100 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.12 2gkdA1 PHE 101 H 0.16 0.65 0.31 -0.55 8.34 8.90 2gkdA1 PHE 101 HA -0.01 0.06 0.71 -0.75 4.62 4.63 2gkdA1 PHE 101 HB2 0.05 0.22 0.11 -0.04 3.15 3.48 2gkdA1 PHE 101 HB3 0.04 -0.11 -0.16 -0.04 3.06 2.79 2gkdA1 PHE 101 HD2 0.06 0.04 -0.26 -0.04 7.28 7.08 2gkdA1 PHE 101 HE2 -0.03 0.02 -0.19 -0.04 7.38 7.14 2gkdA1 PHE 101 HZ -0.37 0.04 -0.21 -0.04 7.32 6.75 2gkdA1 VAL 102 H 0.08 0.66 0.14 -0.55 8.24 8.58 2gkdA1 VAL 102 HA 0.07 0.12 0.84 -0.75 4.13 4.41 2gkdA1 VAL 102 HB 0.03 -0.01 0.25 -0.04 2.12 2.36 2gkdA1 VAL 102 HG13 0.03 -0.00 -0.10 -0.04 0.97 0.85 2gkdA1 VAL 102 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 2gkdA1 ALA 103 H 0.06 0.22 0.17 -0.55 8.40 8.31 2gkdA1 ALA 103 HA 0.05 0.08 0.62 -0.75 4.34 4.33 2gkdA1 ALA 103 HB3 0.03 0.00 0.13 -0.04 1.41 1.53 2gkdA1 ASP 104 H 0.03 0.86 0.35 -0.55 8.40 9.10 2gkdA1 ASP 104 HA 0.02 0.17 0.95 -0.75 4.63 5.02 2gkdA1 ASP 104 HB2 0.02 0.04 -0.14 -0.04 2.71 2.60 2gkdA1 ASP 104 HB3 0.02 -0.06 0.02 -0.04 2.70 2.63 2gkdA1 GLY 105 H 0.01 0.25 0.10 -0.55 8.43 8.25 2gkdA1 GLY 105 HA2 0.01 0.08 0.33 -0.51 4.01 3.91 2gkdA1 GLY 105 HA3 0.01 0.13 0.33 -0.51 4.01 3.97 2gkdA1 GLN 106 H 0.01 -0.01 -0.65 -0.55 8.47 7.29 2gkdA1 GLN 106 HA 0.01 -0.11 0.27 -0.75 4.36 3.77 2gkdA1 GLN 106 HB2 0.01 -0.06 -0.15 -0.04 2.15 1.91 2gkdA1 GLN 106 HB3 0.01 0.22 0.10 -0.04 2.02 2.30 2gkdA1 GLN 106 HG2 0.00 0.03 0.06 -0.04 2.40 2.46 2gkdA1 GLN 106 HG3 0.00 0.02 0.22 -0.04 2.39 2.60 2gkdA1 GLN 106 HE21 0.00 0.05 0.02 -0.04 6.97 7.00 2gkdA1 GLN 106 HE22 0.00 0.01 0.04 -0.04 7.69 7.69 2gkdA1 LYS 107 H 0.01 0.25 -0.51 -0.55 8.42 7.62 2gkdA1 LYS 107 HA 0.00 0.53 0.47 -0.75 4.32 4.57 2gkdA1 LYS 107 HB2 0.00 0.10 0.18 -0.04 1.87 2.11 2gkdA1 LYS 107 HB3 0.00 0.02 -0.05 -0.04 1.79 1.73 2gkdA1 LYS 107 HG2 0.01 0.05 -0.10 -0.04 1.46 1.38 2gkdA1 LYS 107 HG3 0.01 -0.02 -0.27 -0.04 1.46 1.13 2gkdA1 LYS 107 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 2gkdA1 LYS 107 HD3 0.00 -0.08 -0.02 -0.04 1.68 1.54 2gkdA1 LYS 107 HE2 0.00 -0.03 0.02 -0.04 2.99 2.94 2gkdA1 LYS 107 HE3 0.00 0.12 0.10 -0.04 2.99 3.18 2gkdA1 LYS 108 H 0.01 0.11 0.14 -0.55 8.42 8.13 2gkdA1 LYS 108 HA 0.02 0.29 0.47 -0.75 4.32 4.34 2gkdA1 LYS 108 HB2 0.01 0.10 -0.17 -0.04 1.87 1.77 2gkdA1 LYS 108 HB3 0.02 -0.09 0.05 -0.04 1.79 1.73 2gkdA1 LYS 108 HG2 0.02 -0.14 0.01 -0.04 1.46 1.32 2gkdA1 LYS 108 HG3 0.01 0.11 0.04 -0.04 1.46 1.58 2gkdA1 LYS 108 HD2 0.01 -0.08 -0.08 -0.04 1.69 1.51 2gkdA1 LYS 108 HD3 0.01 -0.02 -0.08 -0.04 1.68 1.55 2gkdA1 LYS 108 HE2 0.01 -0.02 -0.06 -0.04 2.99 2.88 2gkdA1 LYS 108 HE3 0.01 0.09 -0.06 -0.04 2.99 2.99 2gkdA1 THR 109 H 0.04 0.63 0.19 -0.55 8.28 8.59 2gkdA1 THR 109 HA 0.07 0.37 0.67 -0.75 4.39 4.75 2gkdA1 THR 109 HB 0.10 -0.05 -0.22 -0.04 4.32 4.11 2gkdA1 THR 109 HG23 0.29 0.00 -0.44 -0.04 1.22 1.03 2gkdA1 ARG 110 H 0.06 0.49 0.23 -0.55 8.46 8.68 2gkdA1 ARG 110 HA 0.01 0.29 1.11 -0.75 4.34 5.00 2gkdA1 ARG 110 HB2 0.01 -0.02 0.08 -0.04 1.90 1.93 2gkdA1 ARG 110 HB3 0.01 -0.01 0.21 -0.04 1.80 1.97 2gkdA1 ARG 110 HG2 -0.01 -0.02 -0.04 -0.04 1.67 1.56 2gkdA1 ARG 110 HG3 -0.04 0.02 -0.34 -0.04 1.67 1.27 2gkdA1 ARG 110 HD2 -0.05 0.15 -0.04 -0.04 3.22 3.24 2gkdA1 ARG 110 HD3 -0.02 -0.05 -0.07 -0.04 3.22 3.04 2gkdA1 VAL 111 H -0.10 0.67 0.35 -0.55 8.24 8.61 2gkdA1 VAL 111 HA -0.27 0.46 1.11 -0.75 4.13 4.67 2gkdA1 VAL 111 HB -0.81 -0.05 -0.11 -0.04 2.12 1.11 2gkdA1 VAL 111 HG13 -0.75 0.02 -0.05 -0.04 0.97 0.15 2gkdA1 VAL 111 HG23 -1.04 -0.02 -0.46 -0.04 0.95 -0.60 2gkdA1 ASP 112 H -0.17 0.73 0.37 -0.55 8.40 8.78 2gkdA1 ASP 112 HA -0.09 0.64 1.01 -0.75 4.63 5.43 2gkdA1 ASP 112 HB2 0.01 0.03 0.13 -0.04 2.71 2.83 2gkdA1 ASP 112 HB3 -0.04 -0.01 -0.01 -0.04 2.70 2.61 2gkdA1 VAL 113 H 0.09 0.16 0.36 -0.55 8.24 8.30 2gkdA1 VAL 113 HA 0.14 0.57 1.14 -0.75 4.13 5.22 2gkdA1 VAL 113 HB 0.18 -0.08 0.03 -0.04 2.12 2.21 2gkdA1 VAL 113 HG13 0.11 -0.00 -0.48 -0.04 0.97 0.55 2gkdA1 VAL 113 HG23 0.25 0.00 -0.33 -0.04 0.95 0.83 2gkdA1 GLU 114 H 0.17 0.49 0.28 -0.55 8.60 9.00 2gkdA1 GLU 114 HA 0.19 0.29 0.93 -0.75 4.29 4.95 2gkdA1 GLU 114 HB2 0.10 -0.00 0.18 -0.04 2.09 2.32 2gkdA1 GLU 114 HB3 0.08 -0.01 0.08 -0.04 1.99 2.09 2gkdA1 GLU 114 HG2 0.08 -0.00 -0.45 -0.04 2.34 1.92 2gkdA1 GLU 114 HG3 0.04 -0.01 -0.04 -0.04 2.34 2.29 2gkdA1 HIS 115 H 0.28 0.60 0.31 -0.55 8.41 9.05 2gkdA1 HIS 115 HA 0.12 0.12 0.23 -0.75 4.63 4.35 2gkdA1 HIS 115 HB2 0.23 -0.15 0.18 -0.04 3.26 3.49 2gkdA1 HIS 115 HB3 0.25 0.02 0.18 -0.04 3.20 3.61 2gkdA1 HIS 115 HD2 0.12 0.04 -0.04 -0.04 6.97 7.04 2gkdA1 HIS 115 HE1 -0.04 -0.10 -0.00 -0.04 7.75 7.57 2gkdA1 THR 116 H -0.64 0.23 0.03 -0.55 8.28 7.36 2gkdA1 THR 116 HA 0.13 -0.01 0.68 -0.75 4.39 4.44 2gkdA1 THR 116 HB -0.07 0.02 0.16 -0.04 4.32 4.39 2gkdA1 THR 116 HG23 0.02 0.05 0.05 -0.04 1.22 1.31 2gkdA1 HIS 117 H 0.19 -0.10 0.02 -0.55 8.41 7.97 2gkdA1 HIS 117 HA -0.15 0.19 0.31 -0.75 4.63 4.22 2gkdA1 HIS 117 HB2 -0.33 0.25 0.13 -0.04 3.26 3.28 2gkdA1 HIS 117 HB3 -0.70 -0.18 0.14 -0.04 3.20 2.43 2gkdA1 HIS 117 HD2 -0.62 0.00 -0.26 -0.04 6.97 6.05 2gkdA1 HIS 117 HE1 -0.10 0.01 0.02 -0.04 7.75 7.64 2gkdA1 PHE 118 H 0.11 0.11 0.21 -0.55 8.34 8.21 2gkdA1 PHE 118 HA 0.17 0.28 0.65 -0.75 4.62 4.96 2gkdA1 PHE 118 HB2 0.05 -0.23 0.18 -0.04 3.15 3.11 2gkdA1 PHE 118 HB3 0.04 0.47 0.32 -0.04 3.06 3.84 2gkdA1 PHE 118 HD2 0.05 -0.04 0.07 -0.04 7.28 7.32 2gkdA1 PHE 118 HE2 -0.04 0.04 -0.01 -0.04 7.38 7.33 2gkdA1 PHE 118 HZ -0.20 0.05 -0.01 -0.04 7.32 7.12 2gkdA1 ASP 119 H 0.32 -0.07 0.04 -0.55 8.40 8.14 2gkdA1 ASP 119 HA 0.13 0.16 0.35 -0.75 4.63 4.52 2gkdA1 ASP 119 HB2 0.18 0.03 -0.14 -0.04 2.71 2.74 2gkdA1 ASP 119 HB3 0.26 0.12 0.00 -0.04 2.70 3.04 2gkdA1 ARG 120 H 0.13 -0.06 -0.58 -0.55 8.46 7.40 2gkdA1 ARG 120 HA 0.07 -0.00 -0.23 -0.75 4.34 3.42 2gkdA1 ARG 120 HB2 0.04 -0.19 -0.08 -0.04 1.90 1.63 2gkdA1 ARG 120 HB3 0.01 0.10 -0.14 -0.04 1.80 1.73 2gkdA1 ARG 120 HG2 0.03 0.26 0.08 -0.04 1.67 2.00 2gkdA1 ARG 120 HG3 0.04 0.25 0.05 -0.04 1.67 1.97 2gkdA1 ARG 120 HD2 -0.00 -0.02 0.06 -0.04 3.22 3.22 2gkdA1 ARG 120 HD3 -0.04 -0.04 0.00 -0.04 3.22 3.10 2gkdA1 MET 121 H 0.10 0.12 -1.04 -0.55 8.47 7.10 2gkdA1 MET 121 HA 0.06 0.03 0.26 -0.75 4.52 4.12 2gkdA1 MET 121 HB2 0.30 -0.15 0.16 -0.04 2.15 2.42 2gkdA1 MET 121 HB3 0.20 0.17 0.14 -0.04 2.03 2.51 2gkdA1 MET 121 HG2 0.03 0.07 -0.06 -0.04 2.63 2.63 2gkdA1 MET 121 HG3 -0.01 -0.11 -0.43 -0.04 2.56 1.97 2gkdA1 MET 121 HE3 -0.59 -0.02 -0.14 -0.04 2.10 1.30 2gkdA1 GLY 122 H 0.08 0.21 -0.95 -0.55 8.43 7.22 2gkdA1 GLY 122 HA2 0.13 -0.11 0.41 -0.51 4.01 3.93 2gkdA1 GLY 122 HA3 0.10 0.06 0.51 -0.51 4.01 4.16 2gkdA1 THR 123 H 0.09 0.17 0.12 -0.55 8.28 8.10 2gkdA1 THR 123 HA 0.04 0.06 0.41 -0.75 4.39 4.14 2gkdA1 THR 123 HB 0.01 0.12 0.60 -0.04 4.32 5.01 2gkdA1 THR 123 HG23 0.01 -0.00 0.04 -0.04 1.22 1.23 2gkdA1 LYS 124 H 0.01 0.40 0.09 -0.55 8.42 8.37 2gkdA1 LYS 124 HA 0.01 0.09 0.35 -0.75 4.32 4.02 2gkdA1 LYS 124 HB2 -0.02 0.01 0.07 -0.04 1.87 1.89 2gkdA1 LYS 124 HB3 -0.01 0.02 0.14 -0.04 1.79 1.89 2gkdA1 LYS 124 HG2 -0.04 0.11 0.18 -0.04 1.46 1.67 2gkdA1 LYS 124 HG3 -0.07 0.03 0.05 -0.04 1.46 1.42 2gkdA1 LYS 124 HD2 -0.13 0.03 0.05 -0.04 1.69 1.59 2gkdA1 LYS 124 HD3 -0.08 -0.02 0.02 -0.04 1.68 1.56 2gkdA1 LYS 124 HE2 -0.05 -0.00 0.04 -0.04 2.99 2.93 2gkdA1 LYS 124 HE3 -0.03 -0.03 0.06 -0.04 2.99 2.95 2gkdA1 HIS 125 H 0.07 0.49 0.05 -0.55 8.41 8.48 2gkdA1 HIS 125 HA -0.09 0.04 0.29 -0.75 4.63 4.11 2gkdA1 HIS 125 HB2 -0.06 0.15 0.23 -0.04 3.26 3.54 2gkdA1 HIS 125 HB3 -0.13 -0.00 -0.07 -0.04 3.20 2.95 2gkdA1 HIS 125 HD2 -0.10 -0.03 0.00 -0.04 6.97 6.79 2gkdA1 HIS 125 HE1 -0.07 0.25 -0.02 -0.04 7.75 7.86 2gkdA1 ALA 126 H 0.04 0.17 -0.46 -0.55 8.40 7.60 2gkdA1 ALA 126 HA -0.19 0.08 0.41 -0.75 4.34 3.90 2gkdA1 ALA 126 HB3 0.05 0.02 0.01 -0.04 1.41 1.45 2gkdA1 LYS 127 H 0.02 0.34 -0.36 -0.55 8.42 7.87 2gkdA1 LYS 127 HA 0.02 0.06 0.59 -0.75 4.32 4.23 2gkdA1 LYS 127 HB2 0.02 0.15 0.24 -0.04 1.87 2.24 2gkdA1 LYS 127 HB3 0.02 -0.04 0.02 -0.04 1.79 1.75 2gkdA1 LYS 127 HG2 0.03 -0.05 0.07 -0.04 1.46 1.47 2gkdA1 LYS 127 HG3 0.03 0.14 0.14 -0.04 1.46 1.73 2gkdA1 LYS 127 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 2gkdA1 LYS 127 HD3 0.02 -0.03 0.01 -0.04 1.68 1.64 2gkdA1 LYS 127 HE2 0.02 -0.03 0.01 -0.04 2.99 2.96 2gkdA1 LYS 127 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2gkdA1 ARG 128 H 0.00 0.44 -0.11 -0.55 8.46 8.25 2gkdA1 ARG 128 HA 0.02 0.12 0.59 -0.75 4.34 4.32 2gkdA1 ARG 128 HB2 0.01 -0.04 0.08 -0.04 1.90 1.91 2gkdA1 ARG 128 HB3 0.02 0.02 0.10 -0.04 1.80 1.90 2gkdA1 ARG 128 HG2 0.02 0.09 0.17 -0.04 1.67 1.91 2gkdA1 ARG 128 HG3 -0.08 -0.01 -0.05 -0.04 1.67 1.49 2gkdA1 ARG 128 HD2 0.07 0.02 -0.02 -0.04 3.22 3.26 2gkdA1 ARG 128 HD3 0.33 -0.03 -0.00 -0.04 3.22 3.47 2gkdA1 VAL 129 H -0.10 0.33 -0.36 -0.55 8.24 7.56 2gkdA1 VAL 129 HA 0.02 -0.01 0.60 -0.75 4.13 3.99 2gkdA1 VAL 129 HB -0.21 0.14 0.20 -0.04 2.12 2.21 2gkdA1 VAL 129 HG13 0.04 -0.03 -0.10 -0.04 0.97 0.84 2gkdA1 VAL 129 HG23 -0.84 0.04 0.00 -0.04 0.95 0.12 2gkdA1 ARG 130 H -0.01 0.35 -0.47 -0.55 8.46 7.78 2gkdA1 ARG 130 HA 0.03 -0.09 0.23 -0.75 4.34 3.76 2gkdA1 ARG 130 HB2 0.02 0.08 0.22 -0.04 1.90 2.18 2gkdA1 ARG 130 HB3 0.04 0.20 0.09 -0.04 1.80 2.09 2gkdA1 ARG 130 HG2 0.04 0.00 0.03 -0.04 1.67 1.70 2gkdA1 ARG 130 HG3 0.05 -0.03 0.07 -0.04 1.67 1.72 2gkdA1 ARG 130 HD2 0.05 -0.00 0.02 -0.04 3.22 3.24 2gkdA1 ARG 130 HD3 0.03 -0.09 0.04 -0.04 3.22 3.16 2gkdA1 ASN 131 H 0.07 0.23 -0.87 -0.55 8.53 7.42 2gkdA1 ASN 131 HA 0.09 0.04 0.28 -0.75 4.76 4.42 2gkdA1 ASN 131 HB2 0.13 -0.19 0.16 -0.04 2.88 2.93 2gkdA1 ASN 131 HB3 0.12 0.28 0.09 -0.04 2.79 3.24 2gkdA1 ASN 131 HD21 0.07 -0.13 -0.07 -0.04 7.03 6.87 2gkdA1 ASN 131 HD22 0.04 -0.13 0.04 -0.04 7.74 7.65 2gkdA1 GLY 132 H 0.16 0.07 -0.01 -0.55 8.43 8.10 2gkdA1 GLY 132 HA2 0.13 0.26 0.83 -0.51 4.01 4.72 2gkdA1 GLY 132 HA3 0.28 -0.03 0.16 -0.51 4.01 3.91 2gkdA1 MET 133 H 0.14 0.28 0.13 -0.55 8.47 8.48 2gkdA1 MET 133 HA 0.09 0.07 0.52 -0.75 4.52 4.44 2gkdA1 MET 133 HB2 0.17 -0.03 0.14 -0.04 2.15 2.39 2gkdA1 MET 133 HB3 0.24 0.18 0.07 -0.04 2.03 2.49 2gkdA1 MET 133 HG2 0.04 0.04 -0.02 -0.04 2.63 2.65 2gkdA1 MET 133 HG3 0.09 -0.05 -0.03 -0.04 2.56 2.53 2gkdA1 MET 133 HE3 -1.04 0.03 0.05 -0.04 2.10 1.10 2gkdA1 ASP 134 H 0.09 0.21 -0.18 -0.55 8.40 7.96 2gkdA1 ASP 134 HA 0.07 0.05 0.35 -0.75 4.63 4.34 2gkdA1 ASP 134 HB2 0.04 -0.02 0.06 -0.04 2.71 2.74 2gkdA1 ASP 134 HB3 0.05 0.17 -0.01 -0.04 2.70 2.87 2gkdA1 LYS 135 H 0.04 0.14 -0.67 -0.55 8.42 7.37 2gkdA1 LYS 135 HA 0.01 0.16 0.64 -0.75 4.32 4.38 2gkdA1 LYS 135 HB2 -0.05 0.07 0.04 -0.04 1.87 1.89 2gkdA1 LYS 135 HB3 -0.03 0.02 0.18 -0.04 1.79 1.93 2gkdA1 LYS 135 HG2 0.04 -0.05 -0.15 -0.04 1.46 1.25 2gkdA1 LYS 135 HG3 0.03 0.03 0.01 -0.04 1.46 1.49 2gkdA1 LYS 135 HD2 0.02 0.05 -0.15 -0.04 1.69 1.57 2gkdA1 LYS 135 HD3 0.03 0.00 -0.06 -0.04 1.68 1.61 2gkdA1 LYS 135 HE2 0.02 -0.00 0.02 -0.04 2.99 2.98 2gkdA1 LYS 135 HE3 0.00 0.02 0.06 -0.04 2.99 3.03 2gkdA1 GLY 136 H 0.08 0.24 -0.64 -0.55 8.43 7.55 2gkdA1 GLY 136 HA2 0.05 0.27 0.84 -0.51 4.01 4.67 2gkdA1 GLY 136 HA3 0.11 0.02 0.30 -0.51 4.01 3.93 2gkdA1 TRP 137 H 0.33 0.33 0.20 -0.55 7.97 8.28 2gkdA1 TRP 137 HA 0.04 0.03 0.28 -0.75 4.62 4.21 2gkdA1 TRP 137 HB2 0.29 0.03 0.14 -0.04 3.23 3.64 2gkdA1 TRP 137 HB3 -0.02 0.08 0.12 -0.04 3.23 3.37 2gkdA1 TRP 137 HD1 0.27 -0.00 0.00 -0.04 7.22 7.45 2gkdA1 TRP 137 HE1 0.14 0.05 -0.05 -0.04 10.20 10.30 2gkdA1 TRP 137 HE3 -0.14 0.03 -0.13 -0.04 7.59 7.31 2gkdA1 TRP 137 HZ2 0.06 0.00 -0.10 -0.04 7.44 7.36 2gkdA1 TRP 137 HZ3 -0.37 0.01 -0.10 -0.04 7.13 6.64 2gkdA1 TRP 137 HH2 -0.84 -0.04 -0.11 -0.04 7.19 6.16 2gkdA1 PRO 138 HA -0.31 0.06 0.49 -0.51 4.44 4.17 2gkdA1 PRO 138 HB2 -0.02 0.09 -0.05 -0.04 2.28 2.26 2gkdA1 PRO 138 HB3 0.01 0.03 0.09 -0.04 2.02 2.12 2gkdA1 PRO 138 HG2 0.04 0.18 -0.03 -0.04 2.03 2.18 2gkdA1 PRO 138 HG3 0.08 0.03 0.09 -0.04 2.03 2.19 2gkdA1 PRO 138 HD2 0.20 0.05 0.12 -0.04 3.68 4.01 2gkdA1 PRO 138 HD3 0.31 0.12 0.09 -0.04 3.65 4.12 2gkdA1 THR 139 H -0.03 0.16 -0.54 -0.55 8.28 7.32 2gkdA1 THR 139 HA -0.06 0.07 0.48 -0.75 4.39 4.12 2gkdA1 THR 139 HB -0.01 0.28 -0.05 -0.04 4.32 4.50 2gkdA1 THR 139 HG23 -0.00 -0.02 -0.05 -0.04 1.22 1.10 2gkdA1 ILE 140 H -0.12 0.58 -0.02 -0.55 8.25 8.14 2gkdA1 ILE 140 HA -0.20 -0.07 0.42 -0.75 4.18 3.58 2gkdA1 ILE 140 HB -0.45 0.26 0.25 -0.04 1.89 1.91 2gkdA1 ILE 140 HG12 0.07 -0.18 0.00 -0.04 1.49 1.33 2gkdA1 ILE 140 HG13 0.03 0.31 -0.23 -0.04 1.21 1.29 2gkdA1 ILE 140 HG23 -0.97 -0.01 -0.15 -0.04 0.93 -0.24 2gkdA1 ILE 140 HD13 0.25 -0.01 -0.11 -0.04 0.88 0.97 2gkdA1 LEU 141 H -0.52 0.57 -0.20 -0.55 8.37 7.67 2gkdA1 LEU 141 HA -0.40 -0.02 0.26 -0.75 4.35 3.44 2gkdA1 LEU 141 HB2 -0.37 0.19 0.10 -0.04 1.64 1.51 2gkdA1 LEU 141 HB3 -0.27 -0.03 0.05 -0.04 1.64 1.35 2gkdA1 LEU 141 HG -1.38 0.24 0.05 -0.04 1.64 0.51 2gkdA1 LEU 141 HD13 -0.96 -0.01 -0.02 -0.04 0.93 -0.11 2gkdA1 LEU 141 HD23 -0.82 -0.03 -0.07 -0.04 0.89 -0.07 2gkdA1 GLN 142 H -0.16 0.33 -0.52 -0.55 8.47 7.57 2gkdA1 GLN 142 HA -0.04 0.06 0.58 -0.75 4.36 4.20 2gkdA1 GLN 142 HB2 -0.04 0.14 0.20 -0.04 2.15 2.40 2gkdA1 GLN 142 HB3 -0.02 -0.04 0.07 -0.04 2.02 1.99 2gkdA1 GLN 142 HG2 -0.09 0.27 0.18 -0.04 2.40 2.72 2gkdA1 GLN 142 HG3 -0.04 -0.03 0.06 -0.04 2.39 2.35 2gkdA1 GLN 142 HE21 -0.12 -0.03 -0.13 -0.04 6.97 6.64 2gkdA1 GLN 142 HE22 -0.06 0.00 -0.03 -0.04 7.69 7.55 2gkdA1 SER 143 H -0.08 0.51 0.06 -0.55 8.46 8.41 2gkdA1 SER 143 HA 0.06 0.04 0.48 -0.75 4.49 4.32 2gkdA1 SER 143 HB2 -0.11 0.05 0.12 -0.04 3.95 3.97 2gkdA1 SER 143 HB3 -0.06 -0.06 0.08 -0.04 3.93 3.85 2gkdA1 PHE 144 H -0.15 0.71 -0.21 -0.55 8.34 8.13 2gkdA1 PHE 144 HA -0.54 0.04 0.45 -0.75 4.62 3.81 2gkdA1 PHE 144 HB2 -0.70 0.05 -0.08 -0.04 3.15 2.38 2gkdA1 PHE 144 HB3 -0.32 0.12 0.12 -0.04 3.06 2.94 2gkdA1 PHE 144 HD2 -0.43 0.06 -0.18 -0.04 7.28 6.69 2gkdA1 PHE 144 HE2 0.15 -0.03 -0.19 -0.04 7.38 7.27 2gkdA1 PHE 144 HZ 0.19 0.00 -0.06 -0.04 7.32 7.41 2gkdA1 GLN 145 H 0.05 0.52 -0.15 -0.55 8.47 8.35 2gkdA1 GLN 145 HA -0.12 -0.03 0.40 -0.75 4.36 3.85 2gkdA1 GLN 145 HB2 0.01 0.16 0.22 -0.04 2.15 2.50 2gkdA1 GLN 145 HB3 0.00 0.02 0.11 -0.04 2.02 2.11 2gkdA1 GLN 145 HG2 0.09 0.02 -0.02 -0.04 2.40 2.45 2gkdA1 GLN 145 HG3 0.23 0.04 0.10 -0.04 2.39 2.71 2gkdA1 GLN 145 HE21 -0.00 0.54 0.08 -0.04 6.97 7.55 2gkdA1 GLN 145 HE22 -0.02 -0.02 0.06 -0.04 7.69 7.67 2gkdA1 ASP 146 H -0.03 0.35 -0.32 -0.55 8.40 7.85 2gkdA1 ASP 146 HA 0.02 0.06 0.51 -0.75 4.63 4.47 2gkdA1 ASP 146 HB2 0.05 0.07 0.09 -0.04 2.71 2.89 2gkdA1 ASP 146 HB3 0.13 0.01 0.14 -0.04 2.70 2.94 2gkdA1 LYS 147 H -0.05 0.83 0.07 -0.55 8.42 8.71 2gkdA1 LYS 147 HA 0.19 0.03 0.49 -0.75 4.32 4.28 2gkdA1 LYS 147 HB2 -0.47 0.08 0.21 -0.04 1.87 1.65 2gkdA1 LYS 147 HB3 -0.29 0.01 0.13 -0.04 1.79 1.59 2gkdA1 LYS 147 HG2 -0.39 -0.03 0.08 -0.04 1.46 1.07 2gkdA1 LYS 147 HG3 -0.64 0.14 0.05 -0.04 1.46 0.98 2gkdA1 LYS 147 HD2 -0.11 -0.03 -0.16 -0.04 1.69 1.35 2gkdA1 LYS 147 HD3 -0.03 -0.09 -0.21 -0.04 1.68 1.31 2gkdA1 LYS 147 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.87 2gkdA1 LYS 147 HE3 0.12 -0.02 0.00 -0.04 2.99 3.06 2gkdA1 ILE 148 H -0.23 0.54 -0.26 -0.55 8.25 7.75 2gkdA1 ILE 148 HA -0.12 0.06 0.36 -0.75 4.18 3.73 2gkdA1 ILE 148 HB -0.30 0.14 0.11 -0.04 1.89 1.81 2gkdA1 ILE 148 HG12 -0.27 -0.03 -0.07 -0.04 1.49 1.07 2gkdA1 ILE 148 HG13 -0.55 0.17 0.04 -0.04 1.21 0.82 2gkdA1 ILE 148 HG23 -0.13 -0.07 -0.11 -0.04 0.93 0.57 2gkdA1 ILE 148 HD13 -0.86 -0.05 -0.14 -0.04 0.88 -0.21 2gkdA1 ASP 149 H -0.06 0.42 -0.34 -0.55 8.40 7.88 2gkdA1 ASP 149 HA -0.02 -0.01 0.44 -0.75 4.63 4.28 2gkdA1 ASP 149 HB2 -0.01 0.19 0.24 -0.04 2.71 3.08 2gkdA1 ASP 149 HB3 0.02 0.17 0.23 -0.04 2.70 3.08 2gkdA1 GLU 150 H 0.03 0.50 -0.41 -0.55 8.60 8.17 2gkdA1 GLU 150 HA 0.03 -0.35 0.65 -0.75 4.29 3.87 2gkdA1 GLU 150 HB2 0.11 0.24 0.11 -0.04 2.09 2.51 2gkdA1 GLU 150 HB3 0.08 -0.08 0.14 -0.04 1.99 2.09 2gkdA1 GLU 150 HG2 0.07 -0.12 0.00 -0.04 2.34 2.25 2gkdA1 GLU 150 HG3 0.13 0.40 0.14 -0.04 2.34 2.97 2gkdA1 GLU 151 H -0.00 0.26 -0.48 -0.55 8.60 7.83 2gkdA1 GLU 151 HA 0.02 0.08 0.44 -0.75 4.29 4.07 2gkdA1 GLU 151 HB2 -0.03 0.13 0.11 -0.04 2.09 2.25 2gkdA1 GLU 151 HB3 -0.01 -0.07 0.06 -0.04 1.99 1.92 2gkdA1 GLU 151 HG2 -0.02 0.32 0.05 -0.04 2.34 2.64 2gkdA1 GLU 151 HG3 -0.05 -0.11 -0.04 -0.04 2.34 2.10 2gkdA1 GLY 152 H -0.00 0.15 -0.43 -0.55 8.43 7.60 2gkdA1 GLY 152 HA2 0.00 0.10 0.36 -0.51 4.01 3.97 2gkdA1 GLY 152 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 2gkdA1 ALA 153 H 0.01 0.10 -0.08 -0.55 8.40 7.88 2gkdA1 ALA 153 HA 0.00 0.05 0.49 -0.75 4.34 4.13 2gkdA1 ALA 153 HB3 0.00 0.08 0.10 -0.04 1.41 1.55 2gkdA1 LYS 154 H 0.01 0.63 0.33 -0.55 8.42 8.84 2gkdA1 LYS 154 HA 0.01 0.12 0.66 -0.75 4.32 4.36 2gkdA1 LYS 154 HB2 0.02 -0.01 -0.04 -0.04 1.87 1.79 2gkdA1 LYS 154 HB3 0.03 -0.09 0.00 -0.04 1.79 1.69 2gkdA1 LYS 154 HG2 0.02 0.01 -0.18 -0.04 1.46 1.26 2gkdA1 LYS 154 HG3 0.01 -0.02 -0.02 -0.04 1.46 1.40 2gkdA1 LYS 154 HD2 0.04 -0.00 -0.06 -0.04 1.69 1.63 2gkdA1 LYS 154 HD3 0.02 -0.02 -0.05 -0.04 1.68 1.58 2gkdA1 LYS 154 HE2 0.02 -0.02 -0.03 -0.04 2.99 2.92 2gkdA1 LYS 154 HE3 0.04 0.01 -0.08 -0.04 2.99 2.91 2gkdA1 LYS 155 H 0.02 0.07 0.19 -0.55 8.42 8.15 2gkdA1 LYS 155 HA 0.02 0.14 0.31 -0.75 4.32 4.03 2gkdA1 LYS 155 HB2 0.04 -0.06 0.06 -0.04 1.87 1.87 2gkdA1 LYS 155 HB3 0.04 0.26 0.25 -0.04 1.79 2.30 2gkdA1 LYS 155 HG2 0.03 0.02 0.07 -0.04 1.46 1.53 2gkdA1 LYS 155 HG3 0.03 -0.03 0.04 -0.04 1.46 1.45 2gkdA1 LYS 155 HD2 0.05 -0.03 0.01 -0.04 1.69 1.69 2gkdA1 LYS 155 HD3 0.07 -0.04 0.02 -0.04 1.68 1.69 2gkdA1 LYS 155 HE2 0.10 -0.03 -0.04 -0.04 2.99 2.98 2gkdA1 LYS 155 HE3 0.08 -0.03 -0.06 -0.04 2.99 2.93