============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. TYR 23 0.840 -4.209 -5.224 5.851 -99.200 -91.000 HIS 29 0.900 -4.503 -15.275 -15.637 -99.200 -91.000 TRP 34 1.040 -12.580 -10.814 -6.494 -99.200 -91.000 TRP6 34 1.020 -12.952 -8.502 -6.650 -99.200 -91.000 PHE 39 1.000 -4.825 -2.169 -3.293 -99.200 -91.000 PHE 47 1.000 2.784 8.486 -7.879 -99.200 -91.000 HIS 49 0.900 3.226 2.859 -4.908 -99.200 -91.000 TYR 50 0.840 -0.416 -2.894 -5.718 -99.200 -91.000 TYR 51 0.840 3.210 -1.653 0.568 -99.200 -91.000 PHE 64 1.000 -3.425 1.290 -8.659 -99.200 -91.000 PHE 92 1.000 -12.443 0.247 -5.389 -99.200 -91.000 HIS 101 0.900 -11.716 0.241 -17.811 -99.200 -91.000 TYR 102 0.840 -4.731 -1.945 -12.881 -99.200 -91.000 TYR 103 0.840 -12.956 -4.777 -13.153 -99.200 -91.000 TRP 115 1.040 -9.930 1.839 0.942 -99.200 -91.000 TRP6 115 1.020 -7.648 2.357 0.747 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x1gA10 GLY 1 HA2 -0.01 -0.08 0.25 -0.51 4.01 3.65 1x1gA10 GLY 1 HA3 -0.01 -0.04 0.16 -0.51 4.01 3.61 1x1gA10 SER 2 H -0.01 0.18 0.18 -0.55 8.46 8.27 1x1gA10 SER 2 HA -0.01 0.18 0.85 -0.75 4.49 4.75 1x1gA10 SER 2 HB2 -0.00 -0.10 0.12 -0.04 3.95 3.93 1x1gA10 SER 2 HB3 -0.01 0.07 -0.12 -0.04 3.93 3.83 1x1gA10 SER 3 H -0.01 0.06 0.11 -0.55 8.46 8.08 1x1gA10 SER 3 HA -0.00 -0.01 0.41 -0.75 4.49 4.13 1x1gA10 SER 3 HB2 -0.01 0.21 -0.06 -0.04 3.95 4.04 1x1gA10 SER 3 HB3 -0.01 -0.02 0.06 -0.04 3.93 3.92 1x1gA10 GLY 4 H -0.01 0.16 0.11 -0.55 8.43 8.14 1x1gA10 GLY 4 HA2 -0.01 0.03 0.41 -0.51 4.01 3.94 1x1gA10 GLY 4 HA3 -0.01 0.10 0.38 -0.51 4.01 3.98 1x1gA10 SER 5 H -0.01 0.25 0.20 -0.55 8.46 8.36 1x1gA10 SER 5 HA -0.00 0.19 0.90 -0.75 4.49 4.82 1x1gA10 SER 5 HB2 -0.00 -0.04 -0.07 -0.04 3.95 3.80 1x1gA10 SER 5 HB3 -0.00 0.13 -0.04 -0.04 3.93 3.98 1x1gA10 SER 6 H -0.00 0.18 0.12 -0.55 8.46 8.21 1x1gA10 SER 6 HA -0.00 0.13 0.81 -0.75 4.49 4.67 1x1gA10 SER 6 HB2 -0.00 -0.00 0.13 -0.04 3.95 4.03 1x1gA10 SER 6 HB3 -0.00 0.04 -0.04 -0.04 3.93 3.89 1x1gA10 GLY 7 H -0.00 0.15 0.14 -0.55 8.43 8.17 1x1gA10 GLY 7 HA2 -0.01 -0.01 0.31 -0.51 4.01 3.79 1x1gA10 GLY 7 HA3 -0.00 0.04 0.36 -0.51 4.01 3.90 1x1gA10 SER 8 H -0.01 0.12 -0.42 -0.55 8.46 7.61 1x1gA10 SER 8 HA -0.00 0.00 0.39 -0.75 4.49 4.12 1x1gA10 SER 8 HB2 -0.00 0.29 -0.37 -0.04 3.95 3.82 1x1gA10 SER 8 HB3 -0.00 -0.09 -0.07 -0.04 3.93 3.72 1x1gA10 LEU 9 H -0.01 0.10 -0.05 -0.55 8.37 7.87 1x1gA10 LEU 9 HA -0.01 0.12 0.47 -0.75 4.35 4.17 1x1gA10 LEU 9 HB2 -0.01 0.04 -0.39 -0.04 1.64 1.24 1x1gA10 LEU 9 HB3 -0.01 -0.13 -0.02 -0.04 1.64 1.44 1x1gA10 LEU 9 HG -0.01 0.02 0.08 -0.04 1.64 1.69 1x1gA10 LEU 9 HD13 -0.02 -0.00 -0.03 -0.04 0.93 0.84 1x1gA10 LEU 9 HD23 -0.02 0.03 -0.19 -0.04 0.89 0.67 1x1gA10 SER 10 H -0.01 0.02 0.04 -0.55 8.46 7.96 1x1gA10 SER 10 HA -0.01 -0.05 0.39 -0.75 4.49 4.07 1x1gA10 SER 10 HB2 -0.00 0.07 -0.41 -0.04 3.95 3.57 1x1gA10 SER 10 HB3 -0.00 0.19 0.05 -0.04 3.93 4.13 1x1gA10 THR 11 H -0.01 0.06 0.09 -0.55 8.28 7.87 1x1gA10 THR 11 HA -0.03 0.03 0.38 -0.75 4.39 4.01 1x1gA10 THR 11 HB -0.02 0.09 -0.11 -0.04 4.32 4.25 1x1gA10 THR 11 HG23 -0.05 -0.05 -0.19 -0.04 1.22 0.90 1x1gA10 VAL 12 H -0.03 -0.12 0.09 -0.55 8.24 7.63 1x1gA10 VAL 12 HA 0.02 0.29 0.78 -0.75 4.13 4.46 1x1gA10 VAL 12 HB 0.01 0.20 -0.12 -0.04 2.12 2.17 1x1gA10 VAL 12 HG13 -0.01 -0.01 0.06 -0.04 0.97 0.97 1x1gA10 VAL 12 HG23 0.06 0.00 -0.08 -0.04 0.95 0.89 1x1gA10 GLU 13 H -0.02 0.14 0.14 -0.55 8.60 8.31 1x1gA10 GLU 13 HA 0.39 0.15 0.36 -0.75 4.29 4.44 1x1gA10 GLU 13 HB2 -0.22 -0.03 0.07 -0.04 2.09 1.88 1x1gA10 GLU 13 HB3 -0.26 0.04 -0.09 -0.04 1.99 1.64 1x1gA10 GLU 13 HG2 0.01 -0.01 -0.02 -0.04 2.34 2.28 1x1gA10 GLU 13 HG3 -0.16 0.05 0.02 -0.04 2.34 2.20 1x1gA10 LEU 14 H -0.12 -0.03 -0.12 -0.55 8.37 7.56 1x1gA10 LEU 14 HA -0.06 0.21 0.50 -0.75 4.35 4.25 1x1gA10 LEU 14 HB2 -0.09 -0.02 -0.00 -0.04 1.64 1.49 1x1gA10 LEU 14 HB3 -0.09 0.07 0.08 -0.04 1.64 1.66 1x1gA10 LEU 14 HG -0.43 -0.17 -0.02 -0.04 1.64 0.99 1x1gA10 LEU 14 HD13 -0.14 0.02 0.00 -0.04 0.93 0.76 1x1gA10 LEU 14 HD23 -0.95 0.04 -0.10 -0.04 0.89 -0.16 1x1gA10 SER 15 H 0.03 0.20 -1.27 -0.55 8.46 6.89 1x1gA10 SER 15 HA 0.00 0.15 0.71 -0.75 4.49 4.60 1x1gA10 SER 15 HB2 0.01 -0.24 -0.47 -0.04 3.95 3.21 1x1gA10 SER 15 HB3 0.02 0.09 0.14 -0.04 3.93 4.13 1x1gA10 GLY 16 H 0.03 0.25 -0.40 -0.55 8.43 7.76 1x1gA10 GLY 16 HA2 0.01 0.52 0.72 -0.51 4.01 4.75 1x1gA10 GLY 16 HA3 0.03 0.03 -0.22 -0.51 4.01 3.34 1x1gA10 THR 17 H -0.00 0.82 0.31 -0.55 8.28 8.85 1x1gA10 THR 17 HA -0.00 -0.01 0.54 -0.75 4.39 4.16 1x1gA10 THR 17 HB -0.01 0.06 0.18 -0.04 4.32 4.51 1x1gA10 THR 17 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.04 1x1gA10 VAL 18 H -0.00 0.09 0.23 -0.55 8.24 8.01 1x1gA10 VAL 18 HA 0.02 0.21 0.66 -0.75 4.13 4.26 1x1gA10 VAL 18 HB -0.00 -0.05 0.19 -0.04 2.12 2.22 1x1gA10 VAL 18 HG13 -0.01 -0.02 -0.20 -0.04 0.97 0.70 1x1gA10 VAL 18 HG23 0.02 0.02 0.04 -0.04 0.95 1.00 1x1gA10 VAL 19 H -0.02 0.58 0.31 -0.55 8.24 8.57 1x1gA10 VAL 19 HA -0.06 0.17 0.86 -0.75 4.13 4.35 1x1gA10 VAL 19 HB -0.07 -0.04 -0.11 -0.04 2.12 1.86 1x1gA10 VAL 19 HG13 -0.03 0.02 -0.13 -0.04 0.97 0.78 1x1gA10 VAL 19 HG23 -0.01 0.01 -0.36 -0.04 0.95 0.55 1x1gA10 LYS 20 H -0.09 0.42 0.28 -0.55 8.42 8.48 1x1gA10 LYS 20 HA -0.34 0.11 0.59 -0.75 4.32 3.93 1x1gA10 LYS 20 HB2 -0.49 0.14 -0.24 -0.04 1.87 1.24 1x1gA10 LYS 20 HB3 -0.66 -0.05 -0.07 -0.04 1.79 0.97 1x1gA10 LYS 20 HG2 -3.41 -0.03 -0.15 -0.04 1.46 -2.18 1x1gA10 LYS 20 HG3 -1.50 -0.00 -0.03 -0.04 1.46 -0.12 1x1gA10 LYS 20 HD2 -0.56 0.08 0.04 -0.04 1.69 1.21 1x1gA10 LYS 20 HD3 -0.73 0.02 -0.24 -0.04 1.68 0.68 1x1gA10 LYS 20 HE2 -1.03 0.04 0.00 -0.04 2.99 1.97 1x1gA10 LYS 20 HE3 -1.09 0.03 -0.02 -0.04 2.99 1.87 1x1gA10 GLN 21 H -0.25 0.29 0.20 -0.55 8.47 8.16 1x1gA10 GLN 21 HA 0.41 0.20 0.89 -0.75 4.36 5.09 1x1gA10 GLN 21 HB2 0.06 -0.02 0.00 -0.04 2.15 2.15 1x1gA10 GLN 21 HB3 0.12 0.04 0.11 -0.04 2.02 2.25 1x1gA10 GLN 21 HG2 0.11 0.10 0.10 -0.04 2.40 2.67 1x1gA10 GLN 21 HG3 0.01 -0.09 -0.48 -0.04 2.39 1.80 1x1gA10 GLN 21 HE21 0.02 -0.03 -0.06 -0.04 6.97 6.86 1x1gA10 GLN 21 HE22 0.01 0.01 -0.03 -0.04 7.69 7.64 1x1gA10 GLY 22 H 0.38 0.60 0.35 -0.55 8.43 9.21 1x1gA10 GLY 22 HA2 0.31 0.03 0.34 -0.51 4.01 4.18 1x1gA10 GLY 22 HA3 0.54 0.05 0.64 -0.51 4.01 4.73 1x1gA10 TYR 23 H 0.42 0.17 0.19 -0.55 8.29 8.52 1x1gA10 TYR 23 HA 0.17 0.11 1.17 -0.75 4.56 5.25 1x1gA10 TYR 23 HB2 0.11 -0.04 0.16 -0.04 3.06 3.25 1x1gA10 TYR 23 HB3 0.11 0.05 -0.08 -0.04 2.98 3.02 1x1gA10 TYR 23 HD2 0.12 -0.05 -0.14 -0.04 7.15 7.04 1x1gA10 TYR 23 HE2 0.08 0.02 -0.03 -0.04 6.85 6.88 1x1gA10 LEU 24 H 0.21 0.56 0.44 -0.55 8.37 9.03 1x1gA10 LEU 24 HA -0.05 0.25 0.97 -0.75 4.35 4.77 1x1gA10 LEU 24 HB2 -0.83 -0.04 0.04 -0.04 1.64 0.77 1x1gA10 LEU 24 HB3 -0.45 0.07 0.17 -0.04 1.64 1.39 1x1gA10 LEU 24 HG -0.90 -0.12 -0.27 -0.04 1.64 0.31 1x1gA10 LEU 24 HD13 -1.63 -0.00 -0.14 -0.04 0.93 -0.88 1x1gA10 LEU 24 HD23 -0.74 0.00 -0.02 -0.04 0.89 0.09 1x1gA10 ALA 25 H 0.04 0.26 0.21 -0.55 8.40 8.36 1x1gA10 ALA 25 HA 0.18 0.35 1.10 -0.75 4.34 5.21 1x1gA10 ALA 25 HB3 0.30 -0.00 -0.16 -0.04 1.41 1.51 1x1gA10 LYS 26 H 0.12 0.32 0.18 -0.55 8.42 8.48 1x1gA10 LYS 26 HA -0.19 0.23 0.91 -0.75 4.32 4.53 1x1gA10 LYS 26 HB2 0.13 -0.06 -0.03 -0.04 1.87 1.86 1x1gA10 LYS 26 HB3 -0.01 -0.03 0.02 -0.04 1.79 1.73 1x1gA10 LYS 26 HG2 -0.14 0.09 -0.22 -0.04 1.46 1.15 1x1gA10 LYS 26 HG3 -0.12 0.10 -0.06 -0.04 1.46 1.34 1x1gA10 LYS 26 HD2 -0.13 -0.04 -0.11 -0.04 1.69 1.36 1x1gA10 LYS 26 HD3 -0.20 -0.05 -0.13 -0.04 1.68 1.26 1x1gA10 LYS 26 HE2 0.03 0.13 -0.13 -0.04 2.99 2.98 1x1gA10 LYS 26 HE3 -0.03 -0.04 -0.08 -0.04 2.99 2.79 1x1gA10 GLN 27 H -0.62 0.47 0.22 -0.55 8.47 7.99 1x1gA10 GLN 27 HA -0.64 0.06 0.79 -0.75 4.36 3.82 1x1gA10 GLN 27 HB2 -2.94 -0.04 0.03 -0.04 2.15 -0.84 1x1gA10 GLN 27 HB3 -0.94 -0.03 0.19 -0.04 2.02 1.20 1x1gA10 GLN 27 HG2 -0.65 0.09 -0.04 -0.04 2.40 1.75 1x1gA10 GLN 27 HG3 -1.22 0.02 -0.03 -0.04 2.39 1.12 1x1gA10 GLN 27 HE21 -0.16 0.46 -0.14 -0.04 6.97 7.09 1x1gA10 GLN 27 HE22 -0.23 -0.27 -0.04 -0.04 7.69 7.11 1x1gA10 GLY 28 H -0.20 0.18 0.07 -0.55 8.43 7.93 1x1gA10 GLY 28 HA2 -0.09 0.18 0.79 -0.51 4.01 4.38 1x1gA10 GLY 28 HA3 -0.06 -0.00 0.23 -0.51 4.01 3.67 1x1gA10 HIS 29 H 0.07 0.12 0.09 -0.55 8.41 8.14 1x1gA10 HIS 29 HA -0.07 0.16 0.72 -0.75 4.63 4.69 1x1gA10 HIS 29 HB2 -0.05 0.01 0.08 -0.04 3.26 3.25 1x1gA10 HIS 29 HB3 -0.03 -0.02 0.18 -0.04 3.20 3.29 1x1gA10 HIS 29 HD2 -0.04 0.00 -0.00 -0.04 6.97 6.89 1x1gA10 HIS 29 HE1 -0.02 -0.02 -0.07 -0.04 7.75 7.59 1x1gA10 LYS 30 H -0.05 0.44 0.17 -0.55 8.42 8.42 1x1gA10 LYS 30 HA 0.12 -0.01 0.39 -0.75 4.32 4.07 1x1gA10 LYS 30 HB2 0.04 0.03 -0.60 -0.04 1.87 1.29 1x1gA10 LYS 30 HB3 0.02 0.07 -0.21 -0.04 1.79 1.63 1x1gA10 LYS 30 HG2 0.05 -0.08 0.18 -0.04 1.46 1.56 1x1gA10 LYS 30 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 1x1gA10 LYS 30 HD2 0.03 0.03 -0.03 -0.04 1.69 1.68 1x1gA10 LYS 30 HD3 0.03 -0.07 -0.04 -0.04 1.68 1.56 1x1gA10 LYS 30 HE2 0.03 -0.07 0.08 -0.04 2.99 2.98 1x1gA10 LYS 30 HE3 0.02 0.05 0.03 -0.04 2.99 3.05 1x1gA10 ARG 31 H 0.04 0.07 0.12 -0.55 8.46 8.14 1x1gA10 ARG 31 HA 0.00 0.05 0.41 -0.75 4.34 4.05 1x1gA10 ARG 31 HB2 0.02 -0.08 0.15 -0.04 1.90 1.95 1x1gA10 ARG 31 HB3 0.01 0.02 0.02 -0.04 1.80 1.81 1x1gA10 ARG 31 HG2 0.02 0.03 0.04 -0.04 1.67 1.72 1x1gA10 ARG 31 HG3 0.03 -0.05 0.10 -0.04 1.67 1.71 1x1gA10 ARG 31 HD2 0.02 -0.01 0.05 -0.04 3.22 3.24 1x1gA10 ARG 31 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1x1gA10 LYS 32 H 0.02 -0.07 -0.05 -0.55 8.42 7.77 1x1gA10 LYS 32 HA 0.03 -0.01 0.30 -0.75 4.32 3.89 1x1gA10 LYS 32 HB2 0.03 -0.09 0.07 -0.04 1.87 1.83 1x1gA10 LYS 32 HB3 0.04 0.19 -0.08 -0.04 1.79 1.90 1x1gA10 LYS 32 HG2 0.04 0.02 0.02 -0.04 1.46 1.50 1x1gA10 LYS 32 HG3 0.04 -0.05 0.10 -0.04 1.46 1.50 1x1gA10 LYS 32 HD2 0.02 -0.07 0.02 -0.04 1.69 1.63 1x1gA10 LYS 32 HD3 0.03 0.00 0.02 -0.04 1.68 1.68 1x1gA10 LYS 32 HE2 0.02 0.00 0.01 -0.04 2.99 2.98 1x1gA10 LYS 32 HE3 0.02 0.01 0.02 -0.04 2.99 3.00 1x1gA10 ASN 33 H 0.07 -0.00 0.08 -0.55 8.53 8.12 1x1gA10 ASN 33 HA 0.12 0.21 0.52 -0.75 4.76 4.85 1x1gA10 ASN 33 HB2 0.20 -0.10 0.18 -0.04 2.88 3.13 1x1gA10 ASN 33 HB3 0.09 -0.00 0.12 -0.04 2.79 2.96 1x1gA10 ASN 33 HD21 0.05 -0.04 0.06 -0.04 7.03 7.07 1x1gA10 ASN 33 HD22 0.05 -0.01 0.01 -0.04 7.74 7.75 1x1gA10 TRP 34 H 0.57 0.07 0.05 -0.55 7.97 8.12 1x1gA10 TRP 34 HA -0.01 0.06 0.26 -0.75 4.62 4.17 1x1gA10 TRP 34 HB2 -0.01 -0.02 -0.03 -0.04 3.23 3.13 1x1gA10 TRP 34 HB3 -0.01 0.01 -0.22 -0.04 3.23 2.96 1x1gA10 TRP 34 HD1 -0.04 -0.07 0.01 -0.04 7.22 7.08 1x1gA10 TRP 34 HE1 -0.08 0.07 -0.03 -0.04 10.20 10.12 1x1gA10 TRP 34 HE3 -0.05 0.07 -0.18 -0.04 7.59 7.39 1x1gA10 TRP 34 HZ2 -0.12 -0.01 0.00 -0.04 7.44 7.27 1x1gA10 TRP 34 HZ3 -0.12 -0.05 -0.51 -0.04 7.13 6.41 1x1gA10 TRP 34 HH2 -0.06 -0.02 -0.10 -0.04 7.19 6.97 1x1gA10 LYS 35 H 0.08 0.39 0.13 -0.55 8.42 8.47 1x1gA10 LYS 35 HA 0.11 0.15 0.93 -0.75 4.32 4.75 1x1gA10 LYS 35 HB2 0.07 -0.02 0.01 -0.04 1.87 1.89 1x1gA10 LYS 35 HB3 0.05 0.08 -0.06 -0.04 1.79 1.82 1x1gA10 LYS 35 HG2 0.03 0.06 0.22 -0.04 1.46 1.74 1x1gA10 LYS 35 HG3 0.04 -0.07 -0.07 -0.04 1.46 1.32 1x1gA10 LYS 35 HD2 -0.02 0.10 -0.01 -0.04 1.69 1.72 1x1gA10 LYS 35 HD3 -0.06 0.00 0.05 -0.04 1.68 1.62 1x1gA10 LYS 35 HE2 0.02 -0.03 -0.07 -0.04 2.99 2.87 1x1gA10 LYS 35 HE3 0.01 0.03 -0.12 -0.04 2.99 2.87 1x1gA10 VAL 36 H 0.11 0.14 0.13 -0.55 8.24 8.08 1x1gA10 VAL 36 HA 0.17 0.16 0.69 -0.75 4.13 4.39 1x1gA10 VAL 36 HB 0.10 -0.03 0.14 -0.04 2.12 2.29 1x1gA10 VAL 36 HG13 0.18 -0.01 -0.19 -0.04 0.97 0.91 1x1gA10 VAL 36 HG23 0.11 0.00 -0.15 -0.04 0.95 0.87 1x1gA10 ARG 37 H 0.25 1.25 0.55 -0.55 8.46 9.95 1x1gA10 ARG 37 HA 0.19 0.17 1.03 -0.75 4.34 4.98 1x1gA10 ARG 37 HB2 0.14 0.02 -0.16 -0.04 1.90 1.86 1x1gA10 ARG 37 HB3 0.12 -0.07 -0.11 -0.04 1.80 1.69 1x1gA10 ARG 37 HG2 0.04 -0.16 -0.29 -0.04 1.67 1.22 1x1gA10 ARG 37 HG3 0.11 0.21 -0.35 -0.04 1.67 1.60 1x1gA10 ARG 37 HD2 0.08 -0.07 -0.13 -0.04 3.22 3.07 1x1gA10 ARG 37 HD3 0.08 0.08 -0.17 -0.04 3.22 3.16 1x1gA10 ARG 38 H 0.14 0.68 0.36 -0.55 8.46 9.08 1x1gA10 ARG 38 HA -0.32 0.04 0.80 -0.75 4.34 4.10 1x1gA10 ARG 38 HB2 -0.35 -0.02 0.15 -0.04 1.90 1.63 1x1gA10 ARG 38 HB3 0.00 0.01 0.26 -0.04 1.80 2.03 1x1gA10 ARG 38 HG2 -0.16 -0.04 -0.14 -0.04 1.67 1.29 1x1gA10 ARG 38 HG3 -0.57 0.24 0.03 -0.04 1.67 1.32 1x1gA10 ARG 38 HD2 -0.49 -0.04 -0.04 -0.04 3.22 2.61 1x1gA10 ARG 38 HD3 -0.30 -0.01 -0.01 -0.04 3.22 2.86 1x1gA10 PHE 39 H 0.15 0.17 0.49 -0.55 8.34 8.60 1x1gA10 PHE 39 HA 0.13 0.14 0.96 -0.75 4.62 5.10 1x1gA10 PHE 39 HB2 -0.47 -0.08 0.09 -0.04 3.15 2.64 1x1gA10 PHE 39 HB3 -0.44 0.04 -0.14 -0.04 3.06 2.48 1x1gA10 PHE 39 HD2 -0.04 0.15 -0.10 -0.04 7.28 7.25 1x1gA10 PHE 39 HE2 0.03 -0.01 -0.15 -0.04 7.38 7.21 1x1gA10 PHE 39 HZ -0.35 -0.00 -0.14 -0.04 7.32 6.79 1x1gA10 VAL 40 H 0.27 0.90 0.44 -0.55 8.24 9.30 1x1gA10 VAL 40 HA 0.42 0.11 1.11 -0.75 4.13 5.02 1x1gA10 VAL 40 HB 0.20 0.00 -0.11 -0.04 2.12 2.17 1x1gA10 VAL 40 HG13 0.28 0.00 -0.01 -0.04 0.97 1.20 1x1gA10 VAL 40 HG23 0.12 0.01 0.01 -0.04 0.95 1.05 1x1gA10 LEU 41 H 0.27 0.90 0.47 -0.55 8.37 9.46 1x1gA10 LEU 41 HA 0.26 0.18 1.13 -0.75 4.35 5.16 1x1gA10 LEU 41 HB2 0.14 -0.02 0.01 -0.04 1.64 1.73 1x1gA10 LEU 41 HB3 -0.02 -0.18 0.10 -0.04 1.64 1.49 1x1gA10 LEU 41 HG 0.51 -0.01 -0.08 -0.04 1.64 2.02 1x1gA10 LEU 41 HD13 0.08 -0.01 -0.13 -0.04 0.93 0.83 1x1gA10 LEU 41 HD23 0.14 0.02 -0.03 -0.04 0.89 0.98 1x1gA10 ARG 42 H 0.13 0.48 0.32 -0.55 8.46 8.84 1x1gA10 ARG 42 HA 0.04 0.18 0.94 -0.75 4.34 4.74 1x1gA10 ARG 42 HB2 0.11 0.04 -0.06 -0.04 1.90 1.95 1x1gA10 ARG 42 HB3 0.05 -0.04 -0.32 -0.04 1.80 1.45 1x1gA10 ARG 42 HG2 0.04 0.22 -0.24 -0.04 1.67 1.66 1x1gA10 ARG 42 HG3 0.08 -0.08 -0.60 -0.04 1.67 1.03 1x1gA10 ARG 42 HD2 0.11 -0.09 -0.19 -0.04 3.22 3.01 1x1gA10 ARG 42 HD3 0.09 0.01 -0.13 -0.04 3.22 3.16 1x1gA10 LYS 43 H 0.01 0.46 0.09 -0.55 8.42 8.42 1x1gA10 LYS 43 HA -0.03 0.02 0.81 -0.75 4.32 4.36 1x1gA10 LYS 43 HB2 -0.02 -0.04 -0.01 -0.04 1.87 1.76 1x1gA10 LYS 43 HB3 -0.01 -0.01 -0.23 -0.04 1.79 1.50 1x1gA10 LYS 43 HG2 -0.01 0.15 -0.06 -0.04 1.46 1.49 1x1gA10 LYS 43 HG3 -0.02 -0.05 -0.09 -0.04 1.46 1.25 1x1gA10 LYS 43 HD2 -0.02 -0.02 -0.10 -0.04 1.69 1.50 1x1gA10 LYS 43 HD3 -0.02 0.01 -0.10 -0.04 1.68 1.53 1x1gA10 LYS 43 HE2 -0.02 0.05 -0.15 -0.04 2.99 2.83 1x1gA10 LYS 43 HE3 -0.02 -0.03 -0.07 -0.04 2.99 2.82 1x1gA10 ASP 44 H -0.07 -0.00 -0.46 -0.55 8.40 7.32 1x1gA10 ASP 44 HA -0.06 -0.08 0.34 -0.75 4.63 4.07 1x1gA10 ASP 44 HB2 -0.03 -0.02 -0.01 -0.04 2.71 2.61 1x1gA10 ASP 44 HB3 -0.02 0.12 -0.05 -0.04 2.70 2.71 1x1gA10 PRO 45 HA -0.12 0.01 0.33 -0.51 4.44 4.15 1x1gA10 PRO 45 HB2 -0.37 -0.02 -0.10 -0.04 2.28 1.75 1x1gA10 PRO 45 HB3 -0.08 0.01 0.04 -0.04 2.02 1.95 1x1gA10 PRO 45 HG2 0.20 0.06 -0.04 -0.04 2.03 2.21 1x1gA10 PRO 45 HG3 0.10 0.05 -0.02 -0.04 2.03 2.13 1x1gA10 PRO 45 HD2 0.04 -0.06 -0.64 -0.04 3.68 2.99 1x1gA10 PRO 45 HD3 0.02 0.27 0.27 -0.04 3.65 4.17 1x1gA10 ALA 46 H -0.41 0.17 0.09 -0.55 8.40 7.70 1x1gA10 ALA 46 HA -0.10 0.35 0.90 -0.75 4.34 4.73 1x1gA10 ALA 46 HB3 -0.14 -0.01 0.15 -0.04 1.41 1.37 1x1gA10 PHE 47 H 0.07 0.49 0.06 -0.55 8.34 8.41 1x1gA10 PHE 47 HA -0.01 0.05 0.69 -0.75 4.62 4.59 1x1gA10 PHE 47 HB2 0.10 0.21 -0.18 -0.04 3.15 3.24 1x1gA10 PHE 47 HB3 0.22 -0.02 -0.20 -0.04 3.06 3.02 1x1gA10 PHE 47 HD2 0.02 0.09 0.06 -0.04 7.28 7.41 1x1gA10 PHE 47 HE2 0.03 -0.07 -0.00 -0.04 7.38 7.30 1x1gA10 PHE 47 HZ 0.03 0.01 -0.01 -0.04 7.32 7.30 1x1gA10 LEU 48 H -0.10 0.37 0.12 -0.55 8.37 8.21 1x1gA10 LEU 48 HA 0.14 0.33 1.15 -0.75 4.35 5.22 1x1gA10 LEU 48 HB2 0.14 0.01 -0.02 -0.04 1.64 1.72 1x1gA10 LEU 48 HB3 -0.22 -0.01 0.10 -0.04 1.64 1.46 1x1gA10 LEU 48 HG 0.13 -0.05 -0.29 -0.04 1.64 1.39 1x1gA10 LEU 48 HD13 0.50 -0.02 -0.15 -0.04 0.93 1.22 1x1gA10 LEU 48 HD23 0.39 -0.01 -0.09 -0.04 0.89 1.14 1x1gA10 HIS 49 H 0.17 0.39 0.24 -0.55 8.41 8.67 1x1gA10 HIS 49 HA -0.45 0.08 0.98 -0.75 4.63 4.49 1x1gA10 HIS 49 HB2 -0.12 0.03 0.03 -0.04 3.26 3.16 1x1gA10 HIS 49 HB3 -0.59 0.06 0.11 -0.04 3.20 2.73 1x1gA10 HIS 49 HD2 -0.05 -0.00 -0.48 -0.04 6.97 6.39 1x1gA10 HIS 49 HE1 -0.33 0.02 -0.08 -0.04 7.75 7.31 1x1gA10 TYR 50 H -1.22 0.10 0.14 -0.55 8.29 6.75 1x1gA10 TYR 50 HA -0.28 0.42 1.02 -0.75 4.56 4.97 1x1gA10 TYR 50 HB2 -0.70 -0.03 -0.13 -0.04 3.06 2.16 1x1gA10 TYR 50 HB3 -2.01 0.04 -0.20 -0.04 2.98 0.77 1x1gA10 TYR 50 HD2 -0.44 0.05 -0.28 -0.04 7.15 6.44 1x1gA10 TYR 50 HE2 -0.08 0.06 -0.12 -0.04 6.85 6.67 1x1gA10 TYR 51 H 0.08 0.38 0.17 -0.55 8.29 8.37 1x1gA10 TYR 51 HA -0.04 -0.07 0.72 -0.75 4.56 4.41 1x1gA10 TYR 51 HB2 -0.04 -0.04 0.02 -0.04 3.06 2.96 1x1gA10 TYR 51 HB3 -0.02 0.17 -0.08 -0.04 2.98 3.01 1x1gA10 TYR 51 HD2 -0.08 0.25 -0.50 -0.04 7.15 6.78 1x1gA10 TYR 51 HE2 -0.07 -0.03 -0.11 -0.04 6.85 6.60 1x1gA10 ASP 52 H 0.09 0.17 0.12 -0.55 8.40 8.23 1x1gA10 ASP 52 HA 0.12 0.14 0.67 -0.75 4.63 4.80 1x1gA10 ASP 52 HB2 0.07 0.03 0.09 -0.04 2.71 2.86 1x1gA10 ASP 52 HB3 0.07 0.03 0.15 -0.04 2.70 2.91 1x1gA10 PRO 53 HA 0.14 0.20 0.56 -0.51 4.44 4.82 1x1gA10 PRO 53 HB2 0.12 0.04 0.00 -0.04 2.28 2.41 1x1gA10 PRO 53 HB3 0.30 0.02 0.10 -0.04 2.02 2.40 1x1gA10 PRO 53 HG2 0.14 0.03 0.13 -0.04 2.03 2.30 1x1gA10 PRO 53 HG3 0.32 -0.02 0.04 -0.04 2.03 2.32 1x1gA10 PRO 53 HD2 0.13 0.10 0.39 -0.04 3.68 4.26 1x1gA10 PRO 53 HD3 0.18 0.10 0.56 -0.04 3.65 4.46 1x1gA10 SER 54 H 0.09 0.11 0.06 -0.55 8.46 8.17 1x1gA10 SER 54 HA 0.05 0.04 0.34 -0.75 4.49 4.16 1x1gA10 SER 54 HB2 0.05 -0.01 0.13 -0.04 3.95 4.09 1x1gA10 SER 54 HB3 0.05 -0.05 0.02 -0.04 3.93 3.92 1x1gA10 LYS 55 H 0.07 -0.05 -0.82 -0.55 8.42 7.07 1x1gA10 LYS 55 HA 0.04 0.14 0.67 -0.75 4.32 4.41 1x1gA10 LYS 55 HB2 0.05 0.02 -0.02 -0.04 1.87 1.88 1x1gA10 LYS 55 HB3 0.04 -0.07 0.03 -0.04 1.79 1.74 1x1gA10 LYS 55 HG2 0.04 -0.05 -0.17 -0.04 1.46 1.24 1x1gA10 LYS 55 HG3 0.03 -0.00 -0.04 -0.04 1.46 1.41 1x1gA10 LYS 55 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.67 1x1gA10 LYS 55 HD3 0.03 0.04 0.06 -0.04 1.68 1.76 1x1gA10 LYS 55 HE2 0.02 -0.01 -0.07 -0.04 2.99 2.89 1x1gA10 LYS 55 HE3 0.02 -0.01 -0.03 -0.04 2.99 2.93 1x1gA10 GLU 56 H 0.03 0.09 0.01 -0.55 8.60 8.19 1x1gA10 GLU 56 HA 0.04 0.29 0.96 -0.75 4.29 4.83 1x1gA10 GLU 56 HB2 0.02 -0.05 0.11 -0.04 2.09 2.13 1x1gA10 GLU 56 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1x1gA10 GLU 56 HG2 0.02 -0.03 0.02 -0.04 2.34 2.31 1x1gA10 GLU 56 HG3 0.03 0.25 -0.14 -0.04 2.34 2.44 1x1gA10 GLU 57 H 0.05 0.40 -0.01 -0.55 8.60 8.49 1x1gA10 GLU 57 HA 0.02 0.15 0.79 -0.75 4.29 4.50 1x1gA10 GLU 57 HB2 0.03 -0.04 -0.21 -0.04 2.09 1.83 1x1gA10 GLU 57 HB3 0.06 0.14 -0.08 -0.04 1.99 2.07 1x1gA10 GLU 57 HG2 0.03 -0.25 0.13 -0.04 2.34 2.21 1x1gA10 GLU 57 HG3 0.02 0.04 0.18 -0.04 2.34 2.54 1x1gA10 ASN 58 H 0.02 0.04 0.17 -0.55 8.53 8.22 1x1gA10 ASN 58 HA -0.04 0.21 0.75 -0.75 4.76 4.93 1x1gA10 ASN 58 HB2 -0.01 -0.01 0.05 -0.04 2.88 2.87 1x1gA10 ASN 58 HB3 0.00 -0.03 0.04 -0.04 2.79 2.76 1x1gA10 ASN 58 HD21 -0.02 -0.03 -0.07 -0.04 7.03 6.87 1x1gA10 ASN 58 HD22 -0.05 -0.00 -0.04 -0.04 7.74 7.60 1x1gA10 ARG 59 H 0.05 -0.09 0.09 -0.55 8.46 7.96 1x1gA10 ARG 59 HA 0.13 0.07 0.41 -0.75 4.34 4.19 1x1gA10 ARG 59 HB2 0.02 -0.10 0.11 -0.04 1.90 1.88 1x1gA10 ARG 59 HB3 -0.02 0.20 -0.02 -0.04 1.80 1.92 1x1gA10 ARG 59 HG2 0.00 0.00 0.06 -0.04 1.67 1.69 1x1gA10 ARG 59 HG3 0.00 -0.07 0.06 -0.04 1.67 1.61 1x1gA10 ARG 59 HD2 -0.02 -0.03 0.02 -0.04 3.22 3.14 1x1gA10 ARG 59 HD3 -0.03 0.05 0.01 -0.04 3.22 3.21 1x1gA10 PRO 60 HA -1.06 0.18 0.74 -0.51 4.44 3.79 1x1gA10 PRO 60 HB2 -0.81 -0.15 0.11 -0.04 2.28 1.39 1x1gA10 PRO 60 HB3 -1.70 0.03 0.17 -0.04 2.02 0.48 1x1gA10 PRO 60 HG2 -0.24 0.12 0.11 -0.04 2.03 1.98 1x1gA10 PRO 60 HG3 -0.30 -0.03 0.09 -0.04 2.03 1.75 1x1gA10 PRO 60 HD2 -0.10 0.06 0.21 -0.04 3.68 3.81 1x1gA10 PRO 60 HD3 0.09 0.10 0.23 -0.04 3.65 4.04 1x1gA10 VAL 61 H -0.49 0.24 0.09 -0.55 8.24 7.52 1x1gA10 VAL 61 HA -0.09 0.14 0.47 -0.75 4.13 3.89 1x1gA10 VAL 61 HB 0.24 -0.03 -0.09 -0.04 2.12 2.20 1x1gA10 VAL 61 HG13 0.05 0.01 0.03 -0.04 0.97 1.02 1x1gA10 VAL 61 HG23 0.03 0.02 -0.04 -0.04 0.95 0.93 1x1gA10 GLY 62 H -1.03 0.00 -0.25 -0.55 8.43 6.61 1x1gA10 GLY 62 HA2 -0.19 0.19 0.41 -0.51 4.01 3.91 1x1gA10 GLY 62 HA3 -0.08 -0.05 0.32 -0.51 4.01 3.69 1x1gA10 GLY 63 H -0.00 0.09 0.02 -0.55 8.43 7.98 1x1gA10 GLY 63 HA2 -0.66 0.12 0.53 -0.51 4.01 3.49 1x1gA10 GLY 63 HA3 -1.07 0.18 0.87 -0.51 4.01 3.48 1x1gA10 PHE 64 H -0.97 0.34 0.26 -0.55 8.34 7.42 1x1gA10 PHE 64 HA -0.13 0.18 0.99 -0.75 4.62 4.91 1x1gA10 PHE 64 HB2 -0.06 0.07 0.07 -0.04 3.15 3.19 1x1gA10 PHE 64 HB3 -0.20 -0.02 0.03 -0.04 3.06 2.82 1x1gA10 PHE 64 HD2 -0.03 0.05 -0.06 -0.04 7.28 7.19 1x1gA10 PHE 64 HE2 0.04 -0.02 -0.06 -0.04 7.38 7.31 1x1gA10 PHE 64 HZ 0.19 0.00 -0.08 -0.04 7.32 7.40 1x1gA10 SER 65 H 0.14 0.09 0.15 -0.55 8.46 8.29 1x1gA10 SER 65 HA 0.46 0.10 0.45 -0.75 4.49 4.74 1x1gA10 SER 65 HB2 0.27 -0.10 0.04 -0.04 3.95 4.11 1x1gA10 SER 65 HB3 0.29 0.06 0.12 -0.04 3.93 4.36 1x1gA10 LEU 66 H 0.20 0.12 0.23 -0.55 8.37 8.37 1x1gA10 LEU 66 HA 0.19 0.19 0.80 -0.75 4.35 4.78 1x1gA10 LEU 66 HB2 0.03 0.10 -0.11 -0.04 1.64 1.62 1x1gA10 LEU 66 HB3 0.09 0.05 -0.12 -0.04 1.64 1.61 1x1gA10 LEU 66 HG 0.12 -0.07 -0.20 -0.04 1.64 1.45 1x1gA10 LEU 66 HD13 0.10 0.00 -0.33 -0.04 0.93 0.66 1x1gA10 LEU 66 HD23 0.21 0.03 -0.13 -0.04 0.89 0.95 1x1gA10 ARG 67 H -0.01 0.05 0.16 -0.55 8.46 8.11 1x1gA10 ARG 67 HA -0.00 0.23 0.32 -0.75 4.34 4.13 1x1gA10 ARG 67 HB2 -0.03 -0.10 0.21 -0.04 1.90 1.94 1x1gA10 ARG 67 HB3 0.02 0.02 0.03 -0.04 1.80 1.84 1x1gA10 ARG 67 HG2 -0.05 -0.05 0.08 -0.04 1.67 1.61 1x1gA10 ARG 67 HG3 -0.02 0.09 0.08 -0.04 1.67 1.78 1x1gA10 ARG 67 HD2 -0.04 0.29 0.08 -0.04 3.22 3.50 1x1gA10 ARG 67 HD3 -0.10 -0.11 0.11 -0.04 3.22 3.08 1x1gA10 GLY 68 H 0.09 -0.05 -0.29 -0.55 8.43 7.63 1x1gA10 GLY 68 HA2 0.05 0.26 0.70 -0.51 4.01 4.51 1x1gA10 GLY 68 HA3 0.07 -0.09 0.33 -0.51 4.01 3.81 1x1gA10 SER 69 H 0.08 0.68 -0.34 -0.55 8.46 8.32 1x1gA10 SER 69 HA 0.10 -0.02 0.75 -0.75 4.49 4.57 1x1gA10 SER 69 HB2 0.16 0.12 -0.03 -0.04 3.95 4.16 1x1gA10 SER 69 HB3 0.16 -0.11 0.00 -0.04 3.93 3.95 1x1gA10 LEU 70 H 0.08 0.15 0.01 -0.55 8.37 8.07 1x1gA10 LEU 70 HA 0.05 0.14 0.62 -0.75 4.35 4.41 1x1gA10 LEU 70 HB2 0.03 0.14 -0.06 -0.04 1.64 1.70 1x1gA10 LEU 70 HB3 0.01 0.14 0.06 -0.04 1.64 1.80 1x1gA10 LEU 70 HG -0.00 -0.05 -0.18 -0.04 1.64 1.36 1x1gA10 LEU 70 HD13 0.02 -0.02 0.11 -0.04 0.93 0.99 1x1gA10 LEU 70 HD23 -0.03 -0.03 -0.05 -0.04 0.89 0.74 1x1gA10 VAL 71 H 0.05 0.30 0.19 -0.55 8.24 8.22 1x1gA10 VAL 71 HA 0.09 0.22 1.14 -0.75 4.13 4.83 1x1gA10 VAL 71 HB 0.14 -0.01 -0.13 -0.04 2.12 2.09 1x1gA10 VAL 71 HG13 0.05 0.04 -0.09 -0.04 0.97 0.93 1x1gA10 VAL 71 HG23 0.18 0.01 -0.03 -0.04 0.95 1.08 1x1gA10 SER 72 H 0.14 0.72 0.38 -0.55 8.46 9.16 1x1gA10 SER 72 HA 0.05 0.09 0.54 -0.75 4.49 4.41 1x1gA10 SER 72 HB2 -0.02 -0.07 -0.16 -0.04 3.95 3.66 1x1gA10 SER 72 HB3 0.02 0.07 0.06 -0.04 3.93 4.04 1x1gA10 ALA 73 H 0.06 0.14 0.16 -0.55 8.40 8.21 1x1gA10 ALA 73 HA 0.20 0.14 0.94 -0.75 4.34 4.86 1x1gA10 ALA 73 HB3 0.08 0.02 -0.00 -0.04 1.41 1.47 1x1gA10 LEU 74 H 0.13 1.00 0.23 -0.55 8.37 9.18 1x1gA10 LEU 74 HA 0.08 0.05 0.78 -0.75 4.35 4.50 1x1gA10 LEU 74 HB2 0.10 -0.02 -0.00 -0.04 1.64 1.68 1x1gA10 LEU 74 HB3 0.12 -0.03 -0.03 -0.04 1.64 1.65 1x1gA10 LEU 74 HG 0.16 -0.00 -0.41 -0.04 1.64 1.35 1x1gA10 LEU 74 HD13 0.24 -0.02 -0.25 -0.04 0.93 0.86 1x1gA10 LEU 74 HD23 0.21 0.00 -0.26 -0.04 0.89 0.80 1x1gA10 GLU 75 H 0.05 0.10 0.08 -0.55 8.60 8.29 1x1gA10 GLU 75 HA 0.03 0.02 0.25 -0.75 4.29 3.83 1x1gA10 GLU 75 HB2 0.03 -0.02 0.07 -0.04 2.09 2.14 1x1gA10 GLU 75 HB3 0.02 0.07 -0.18 -0.04 1.99 1.86 1x1gA10 GLU 75 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 1x1gA10 GLU 75 HG3 0.02 -0.00 0.06 -0.04 2.34 2.38 1x1gA10 ASP 76 H 0.02 0.08 0.12 -0.55 8.40 8.08 1x1gA10 ASP 76 HA 0.02 0.03 0.46 -0.75 4.63 4.39 1x1gA10 ASP 76 HB2 0.01 -0.01 0.22 -0.04 2.71 2.89 1x1gA10 ASP 76 HB3 0.01 -0.00 0.06 -0.04 2.70 2.72 1x1gA10 ASN 77 H 0.01 0.29 0.27 -0.55 8.53 8.56 1x1gA10 ASN 77 HA 0.00 0.04 0.49 -0.75 4.76 4.54 1x1gA10 ASN 77 HB2 0.02 0.03 -0.52 -0.04 2.88 2.37 1x1gA10 ASN 77 HB3 0.01 0.01 -0.36 -0.04 2.79 2.40 1x1gA10 ASN 77 HD21 0.01 -0.04 -0.18 -0.04 7.03 6.78 1x1gA10 ASN 77 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 1x1gA10 GLY 78 H -0.01 0.14 0.07 -0.55 8.43 8.09 1x1gA10 GLY 78 HA2 -0.03 -0.01 0.36 -0.51 4.01 3.81 1x1gA10 GLY 78 HA3 -0.02 0.04 0.37 -0.51 4.01 3.90 1x1gA10 VAL 79 H -0.01 0.15 0.01 -0.55 8.24 7.85 1x1gA10 VAL 79 HA -0.00 0.15 0.98 -0.75 4.13 4.51 1x1gA10 VAL 79 HB -0.01 -0.13 -0.03 -0.04 2.12 1.92 1x1gA10 VAL 79 HG13 -0.01 -0.01 0.04 -0.04 0.97 0.95 1x1gA10 VAL 79 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 1x1gA10 PRO 80 HA 0.01 0.09 0.35 -0.51 4.44 4.38 1x1gA10 PRO 80 HB2 0.03 -0.04 0.05 -0.04 2.28 2.28 1x1gA10 PRO 80 HB3 0.06 0.02 0.01 -0.04 2.02 2.07 1x1gA10 PRO 80 HG2 -0.13 0.07 -0.08 -0.04 2.03 1.84 1x1gA10 PRO 80 HG3 0.07 0.02 -0.03 -0.04 2.03 2.06 1x1gA10 PRO 80 HD2 -0.00 0.16 0.08 -0.04 3.68 3.87 1x1gA10 PRO 80 HD3 0.02 0.18 0.17 -0.04 3.65 3.98 1x1gA10 THR 81 H 0.02 0.09 0.03 -0.55 8.28 7.87 1x1gA10 THR 81 HA -0.01 0.00 0.33 -0.75 4.39 3.96 1x1gA10 THR 81 HB 0.03 0.00 0.14 -0.04 4.32 4.46 1x1gA10 THR 81 HG23 -0.00 0.00 -0.05 -0.04 1.22 1.13 1x1gA10 GLY 82 H -0.03 0.10 0.16 -0.55 8.43 8.11 1x1gA10 GLY 82 HA2 -0.04 -0.01 0.33 -0.51 4.01 3.78 1x1gA10 GLY 82 HA3 -0.06 -0.03 0.38 -0.51 4.01 3.78 1x1gA10 VAL 83 H -0.14 0.23 0.31 -0.55 8.24 8.09 1x1gA10 VAL 83 HA -0.22 0.00 0.36 -0.75 4.13 3.52 1x1gA10 VAL 83 HB -0.14 0.05 -0.48 -0.04 2.12 1.51 1x1gA10 VAL 83 HG13 0.02 -0.01 0.04 -0.04 0.97 0.99 1x1gA10 VAL 83 HG23 -0.75 -0.02 -0.04 -0.04 0.95 0.09 1x1gA10 LYS 84 H -0.09 0.00 -0.10 -0.55 8.42 7.67 1x1gA10 LYS 84 HA -0.01 0.05 0.27 -0.75 4.32 3.87 1x1gA10 LYS 84 HB2 -0.03 -0.00 0.08 -0.04 1.87 1.87 1x1gA10 LYS 84 HB3 -0.07 -0.05 0.07 -0.04 1.79 1.70 1x1gA10 LYS 84 HG2 -0.13 -0.02 -0.01 -0.04 1.46 1.26 1x1gA10 LYS 84 HG3 -0.08 -0.03 -0.15 -0.04 1.46 1.16 1x1gA10 LYS 84 HD2 -0.03 0.15 -0.13 -0.04 1.69 1.64 1x1gA10 LYS 84 HD3 -0.01 -0.08 -0.10 -0.04 1.68 1.45 1x1gA10 LYS 84 HE2 -0.12 -0.10 -0.01 -0.04 2.99 2.72 1x1gA10 LYS 84 HE3 -0.05 0.27 0.06 -0.04 2.99 3.23 1x1gA10 GLY 85 H 0.04 0.11 0.09 -0.55 8.43 8.12 1x1gA10 GLY 85 HA2 0.10 -0.00 0.39 -0.51 4.01 3.99 1x1gA10 GLY 85 HA3 0.29 0.13 0.73 -0.51 4.01 4.65 1x1gA10 ASN 86 H 0.21 0.50 -0.33 -0.55 8.53 8.37 1x1gA10 ASN 86 HA 0.03 0.01 0.40 -0.75 4.76 4.44 1x1gA10 ASN 86 HB2 -0.02 0.17 0.17 -0.04 2.88 3.16 1x1gA10 ASN 86 HB3 -0.03 -0.08 -0.06 -0.04 2.79 2.58 1x1gA10 ASN 86 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.87 1x1gA10 ASN 86 HD22 -0.01 0.00 -0.05 -0.04 7.74 7.65 1x1gA10 VAL 87 H -0.28 0.04 0.17 -0.55 8.24 7.63 1x1gA10 VAL 87 HA -0.41 0.22 0.88 -0.75 4.13 4.07 1x1gA10 VAL 87 HB -1.98 -0.05 0.07 -0.04 2.12 0.11 1x1gA10 VAL 87 HG13 -0.74 0.08 -0.06 -0.04 0.97 0.21 1x1gA10 VAL 87 HG23 -1.45 -0.01 -0.12 -0.04 0.95 -0.67 1x1gA10 GLN 88 H -0.20 -0.06 0.18 -0.55 8.47 7.85 1x1gA10 GLN 88 HA -0.08 0.19 0.50 -0.75 4.36 4.21 1x1gA10 GLN 88 HB2 -0.06 -0.26 0.19 -0.04 2.15 1.98 1x1gA10 GLN 88 HB3 -0.06 0.09 0.17 -0.04 2.02 2.18 1x1gA10 GLN 88 HG2 -0.13 -0.11 -1.05 -0.04 2.40 1.07 1x1gA10 GLN 88 HG3 -0.11 0.21 -0.23 -0.04 2.39 2.21 1x1gA10 GLN 88 HE21 -0.07 0.05 -0.07 -0.04 6.97 6.84 1x1gA10 GLN 88 HE22 -0.04 -0.04 -0.04 -0.04 7.69 7.52 1x1gA10 GLY 89 H -0.05 0.05 0.21 -0.55 8.43 8.09 1x1gA10 GLY 89 HA2 -0.03 -0.01 0.32 -0.51 4.01 3.78 1x1gA10 GLY 89 HA3 -0.06 0.25 0.76 -0.51 4.01 4.45 1x1gA10 ASN 90 H -0.01 -0.01 0.10 -0.55 8.53 8.07 1x1gA10 ASN 90 HA 0.04 0.19 0.36 -0.75 4.76 4.60 1x1gA10 ASN 90 HB2 0.03 0.20 0.00 -0.04 2.88 3.07 1x1gA10 ASN 90 HB3 0.05 -0.01 0.23 -0.04 2.79 3.02 1x1gA10 ASN 90 HD21 0.02 0.01 -0.03 -0.04 7.03 7.00 1x1gA10 ASN 90 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.67 1x1gA10 LEU 91 H 0.04 -0.02 -0.18 -0.55 8.37 7.66 1x1gA10 LEU 91 HA 0.17 0.09 0.34 -0.75 4.35 4.19 1x1gA10 LEU 91 HB2 0.13 -0.06 0.02 -0.04 1.64 1.69 1x1gA10 LEU 91 HB3 0.16 0.17 0.22 -0.04 1.64 2.15 1x1gA10 LEU 91 HG -0.09 0.06 -0.20 -0.04 1.64 1.36 1x1gA10 LEU 91 HD13 -0.20 -0.07 -0.16 -0.04 0.93 0.45 1x1gA10 LEU 91 HD23 -0.49 -0.01 -0.05 -0.04 0.89 0.30 1x1gA10 PHE 92 H 0.06 0.44 0.31 -0.55 8.34 8.60 1x1gA10 PHE 92 HA 0.07 0.02 0.98 -0.75 4.62 4.94 1x1gA10 PHE 92 HB2 0.04 0.19 -0.00 -0.04 3.15 3.34 1x1gA10 PHE 92 HB3 0.06 -0.02 -0.20 -0.04 3.06 2.86 1x1gA10 PHE 92 HD2 0.05 0.03 -0.17 -0.04 7.28 7.15 1x1gA10 PHE 92 HE2 -0.03 -0.03 -0.38 -0.04 7.38 6.90 1x1gA10 PHE 92 HZ -0.24 -0.01 -0.23 -0.04 7.32 6.79 1x1gA10 LYS 93 H 0.11 0.74 0.32 -0.55 8.42 9.04 1x1gA10 LYS 93 HA -0.33 0.28 0.83 -0.75 4.32 4.34 1x1gA10 LYS 93 HB2 -0.62 -0.09 -0.27 -0.04 1.87 0.85 1x1gA10 LYS 93 HB3 -0.49 0.02 -0.26 -0.04 1.79 1.03 1x1gA10 LYS 93 HG2 -0.07 0.01 -0.22 -0.04 1.46 1.14 1x1gA10 LYS 93 HG3 -0.06 0.06 -0.10 -0.04 1.46 1.32 1x1gA10 LYS 93 HD2 -0.24 -0.02 -0.27 -0.04 1.69 1.12 1x1gA10 LYS 93 HD3 -0.38 -0.08 -0.35 -0.04 1.68 0.82 1x1gA10 LYS 93 HE2 -0.09 0.00 -0.14 -0.04 2.99 2.71 1x1gA10 LYS 93 HE3 -0.49 0.02 -0.15 -0.04 2.99 2.32 1x1gA10 VAL 94 H -0.20 0.12 0.03 -0.55 8.24 7.64 1x1gA10 VAL 94 HA 0.04 0.30 1.23 -0.75 4.13 4.95 1x1gA10 VAL 94 HB -0.03 -0.07 0.24 -0.04 2.12 2.22 1x1gA10 VAL 94 HG13 0.11 0.03 -0.11 -0.04 0.97 0.96 1x1gA10 VAL 94 HG23 0.25 0.04 -0.18 -0.04 0.95 1.02 1x1gA10 ILE 95 H -0.06 0.32 -0.05 -0.55 8.25 7.91 1x1gA10 ILE 95 HA 0.03 -0.15 0.70 -0.75 4.18 4.00 1x1gA10 ILE 95 HB -0.12 0.04 0.06 -0.04 1.89 1.83 1x1gA10 ILE 95 HG12 -1.52 0.03 -0.18 -0.04 1.49 -0.22 1x1gA10 ILE 95 HG13 -0.37 -0.08 -0.24 -0.04 1.21 0.47 1x1gA10 ILE 95 HG23 -0.00 -0.01 -0.09 -0.04 0.93 0.80 1x1gA10 ILE 95 HD13 -0.30 0.02 -0.13 -0.04 0.88 0.43 1x1gA10 THR 96 H 0.11 -0.13 0.24 -0.55 8.28 7.95 1x1gA10 THR 96 HA 0.11 0.19 0.64 -0.75 4.39 4.57 1x1gA10 THR 96 HB 0.14 0.02 0.26 -0.04 4.32 4.70 1x1gA10 THR 96 HG23 0.21 0.03 0.05 -0.04 1.22 1.47 1x1gA10 LYS 97 H 0.09 0.18 0.25 -0.55 8.42 8.39 1x1gA10 LYS 97 HA 0.06 0.20 0.58 -0.75 4.32 4.41 1x1gA10 LYS 97 HB2 0.05 0.00 0.14 -0.04 1.87 2.01 1x1gA10 LYS 97 HB3 0.07 0.25 0.19 -0.04 1.79 2.25 1x1gA10 LYS 97 HG2 0.07 -0.19 0.13 -0.04 1.46 1.43 1x1gA10 LYS 97 HG3 0.05 0.01 -0.07 -0.04 1.46 1.41 1x1gA10 LYS 97 HD2 0.06 -0.00 0.04 -0.04 1.69 1.75 1x1gA10 LYS 97 HD3 0.08 0.12 0.12 -0.04 1.68 1.96 1x1gA10 LYS 97 HE2 0.07 -0.00 0.04 -0.04 2.99 3.06 1x1gA10 LYS 97 HE3 0.08 -0.02 0.04 -0.04 2.99 3.06 1x1gA10 ASP 98 H 0.06 -0.04 -0.14 -0.55 8.40 7.74 1x1gA10 ASP 98 HA 0.01 0.28 0.72 -0.75 4.63 4.90 1x1gA10 ASP 98 HB2 0.03 0.00 0.04 -0.04 2.71 2.74 1x1gA10 ASP 98 HB3 0.01 -0.09 0.04 -0.04 2.70 2.63 1x1gA10 ASP 99 H 0.06 0.29 -0.82 -0.55 8.40 7.38 1x1gA10 ASP 99 HA 0.21 0.04 0.14 -0.75 4.63 4.27 1x1gA10 ASP 99 HB2 -0.06 0.12 -0.11 -0.04 2.71 2.61 1x1gA10 ASP 99 HB3 0.06 -0.01 0.08 -0.04 2.70 2.78 1x1gA10 THR 100 H 0.00 -0.20 -0.38 -0.55 8.28 7.15 1x1gA10 THR 100 HA -0.28 0.23 0.54 -0.75 4.39 4.12 1x1gA10 THR 100 HB -0.19 -0.19 0.09 -0.04 4.32 4.00 1x1gA10 THR 100 HG23 -0.79 0.03 -0.15 -0.04 1.22 0.27 1x1gA10 HIS 101 H 0.01 -0.14 0.13 -0.55 8.41 7.86 1x1gA10 HIS 101 HA -0.27 0.01 -0.02 -0.75 4.63 3.59 1x1gA10 HIS 101 HB2 -0.30 0.29 0.36 -0.04 3.26 3.57 1x1gA10 HIS 101 HB3 -0.47 -0.08 -0.08 -0.04 3.20 2.53 1x1gA10 HIS 101 HD2 -0.11 -0.30 -0.45 -0.04 6.97 6.06 1x1gA10 HIS 101 HE1 -0.03 -0.01 -0.09 -0.04 7.75 7.58 1x1gA10 TYR 102 H -0.11 0.49 0.27 -0.55 8.29 8.40 1x1gA10 TYR 102 HA -0.25 0.23 0.83 -0.75 4.56 4.62 1x1gA10 TYR 102 HB2 -0.41 -0.01 0.26 -0.04 3.06 2.86 1x1gA10 TYR 102 HB3 -0.39 0.05 0.00 -0.04 2.98 2.60 1x1gA10 TYR 102 HD2 -0.29 0.06 0.03 -0.04 7.15 6.91 1x1gA10 TYR 102 HE2 -0.13 -0.03 -0.01 -0.04 6.85 6.64 1x1gA10 TYR 103 H -0.04 0.27 0.19 -0.55 8.29 8.16 1x1gA10 TYR 103 HA -0.25 0.18 0.76 -0.75 4.56 4.50 1x1gA10 TYR 103 HB2 -0.38 -0.01 0.22 -0.04 3.06 2.85 1x1gA10 TYR 103 HB3 -0.08 0.04 0.06 -0.04 2.98 2.95 1x1gA10 TYR 103 HD2 -0.10 0.02 0.02 -0.04 7.15 7.05 1x1gA10 TYR 103 HE2 -0.04 0.01 -0.00 -0.04 6.85 6.77 1x1gA10 ILE 104 H -0.67 0.65 0.44 -0.55 8.25 8.12 1x1gA10 ILE 104 HA -0.17 0.22 0.90 -0.75 4.18 4.38 1x1gA10 ILE 104 HB -0.97 0.02 -0.08 -0.04 1.89 0.81 1x1gA10 ILE 104 HG12 -0.32 -0.06 -0.18 -0.04 1.49 0.89 1x1gA10 ILE 104 HG13 -0.30 -0.00 -1.00 -0.04 1.21 -0.13 1x1gA10 ILE 104 HG23 -0.48 -0.00 -0.13 -0.04 0.93 0.27 1x1gA10 ILE 104 HD13 -0.15 0.00 -0.16 -0.04 0.88 0.53 1x1gA10 GLN 105 H 0.03 0.06 0.18 -0.55 8.47 8.20 1x1gA10 GLN 105 HA 0.16 0.18 1.05 -0.75 4.36 4.99 1x1gA10 GLN 105 HB2 0.00 0.05 -0.01 -0.04 2.15 2.15 1x1gA10 GLN 105 HB3 0.21 -0.10 0.16 -0.04 2.02 2.24 1x1gA10 GLN 105 HG2 0.03 -0.02 -0.23 -0.04 2.40 2.14 1x1gA10 GLN 105 HG3 0.01 -0.06 0.10 -0.04 2.39 2.40 1x1gA10 GLN 105 HE21 -0.04 -0.09 -0.07 -0.04 6.97 6.73 1x1gA10 GLN 105 HE22 -0.33 0.02 -0.03 -0.04 7.69 7.31 1x1gA10 ALA 106 H 0.15 0.22 0.11 -0.55 8.40 8.34 1x1gA10 ALA 106 HA 0.03 0.18 0.84 -0.75 4.34 4.63 1x1gA10 ALA 106 HB3 0.20 0.01 -0.16 -0.04 1.41 1.43 1x1gA10 SER 107 H 0.19 0.10 0.13 -0.55 8.46 8.34 1x1gA10 SER 107 HA 0.09 0.14 0.43 -0.75 4.49 4.41 1x1gA10 SER 107 HB2 0.20 -0.13 0.21 -0.04 3.95 4.19 1x1gA10 SER 107 HB3 0.12 0.02 0.05 -0.04 3.93 4.08 1x1gA10 SER 108 H 0.14 -0.01 0.03 -0.55 8.46 8.07 1x1gA10 SER 108 HA 0.05 0.38 0.91 -0.75 4.49 5.08 1x1gA10 SER 108 HB2 0.07 -0.10 0.06 -0.04 3.95 3.94 1x1gA10 SER 108 HB3 0.04 -0.11 0.15 -0.04 3.93 3.98 1x1gA10 LYS 109 H 0.04 0.22 0.15 -0.55 8.42 8.27 1x1gA10 LYS 109 HA 0.04 0.20 0.40 -0.75 4.32 4.21 1x1gA10 LYS 109 HB2 0.02 -0.04 0.19 -0.04 1.87 2.00 1x1gA10 LYS 109 HB3 0.02 0.04 0.02 -0.04 1.79 1.83 1x1gA10 LYS 109 HG2 0.01 0.02 0.05 -0.04 1.46 1.51 1x1gA10 LYS 109 HG3 0.02 0.11 0.08 -0.04 1.46 1.63 1x1gA10 LYS 109 HD2 0.02 -0.14 0.10 -0.04 1.69 1.63 1x1gA10 LYS 109 HD3 0.01 0.01 0.07 -0.04 1.68 1.73 1x1gA10 LYS 109 HE2 0.01 0.14 0.03 -0.04 2.99 3.12 1x1gA10 LYS 109 HE3 0.00 0.04 0.03 -0.04 2.99 3.02 1x1gA10 ALA 110 H 0.03 0.09 -0.09 -0.55 8.40 7.89 1x1gA10 ALA 110 HA 0.01 0.12 0.40 -0.75 4.34 4.11 1x1gA10 ALA 110 HB3 0.01 0.04 0.05 -0.04 1.41 1.47 1x1gA10 GLU 111 H 0.07 -0.01 -0.25 -0.55 8.60 7.87 1x1gA10 GLU 111 HA 0.05 0.09 0.30 -0.75 4.29 3.98 1x1gA10 GLU 111 HB2 0.16 -0.07 0.16 -0.04 2.09 2.29 1x1gA10 GLU 111 HB3 0.27 0.01 0.06 -0.04 1.99 2.29 1x1gA10 GLU 111 HG2 0.59 -0.07 0.09 -0.04 2.34 2.90 1x1gA10 GLU 111 HG3 0.34 0.07 0.10 -0.04 2.34 2.81 1x1gA10 ARG 112 H 0.10 0.45 -0.57 -0.55 8.46 7.89 1x1gA10 ARG 112 HA 0.07 -0.00 0.34 -0.75 4.34 4.00 1x1gA10 ARG 112 HB2 0.08 0.14 0.18 -0.04 1.90 2.26 1x1gA10 ARG 112 HB3 0.04 -0.03 0.15 -0.04 1.80 1.92 1x1gA10 ARG 112 HG2 0.12 -0.07 -0.06 -0.04 1.67 1.61 1x1gA10 ARG 112 HG3 0.19 -0.13 -0.01 -0.04 1.67 1.68 1x1gA10 ARG 112 HD2 0.11 -0.04 0.05 -0.04 3.22 3.30 1x1gA10 ARG 112 HD3 0.28 -0.11 -0.03 -0.04 3.22 3.33 1x1gA10 ALA 113 H 0.01 0.41 0.13 -0.55 8.40 8.41 1x1gA10 ALA 113 HA -0.03 -0.01 0.34 -0.75 4.34 3.89 1x1gA10 ALA 113 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 1x1gA10 GLU 114 H -0.02 0.57 -0.68 -0.55 8.60 7.92 1x1gA10 GLU 114 HA -0.09 0.02 0.44 -0.75 4.29 3.91 1x1gA10 GLU 114 HB2 -0.14 0.05 0.08 -0.04 2.09 2.03 1x1gA10 GLU 114 HB3 -0.22 -0.01 -0.04 -0.04 1.99 1.68 1x1gA10 GLU 114 HG2 -0.06 -0.07 -0.08 -0.04 2.34 2.09 1x1gA10 GLU 114 HG3 -0.05 -0.09 -0.31 -0.04 2.34 1.85 1x1gA10 TRP 115 H 0.06 0.92 0.21 -0.55 7.97 8.62 1x1gA10 TRP 115 HA -0.08 -0.04 0.32 -0.75 4.62 4.06 1x1gA10 TRP 115 HB2 -0.26 0.09 0.17 -0.04 3.23 3.20 1x1gA10 TRP 115 HB3 -0.27 -0.07 -0.06 -0.04 3.23 2.79 1x1gA10 TRP 115 HD1 -0.00 -0.08 -0.10 -0.04 7.22 7.00 1x1gA10 TRP 115 HE1 0.07 -0.07 -0.09 -0.04 10.20 10.06 1x1gA10 TRP 115 HE3 0.03 0.01 -0.06 -0.04 7.59 7.54 1x1gA10 TRP 115 HZ2 0.10 -0.06 -0.70 -0.04 7.44 6.73 1x1gA10 TRP 115 HZ3 0.15 0.02 -0.35 -0.04 7.13 6.91 1x1gA10 TRP 115 HH2 0.14 0.11 -0.49 -0.04 7.19 6.92 1x1gA10 ILE 116 H -0.10 0.50 -0.76 -0.55 8.25 7.34 1x1gA10 ILE 116 HA -0.13 0.05 0.52 -0.75 4.18 3.87 1x1gA10 ILE 116 HB -0.10 0.05 0.06 -0.04 1.89 1.86 1x1gA10 ILE 116 HG12 -0.53 -0.02 -0.22 -0.04 1.49 0.69 1x1gA10 ILE 116 HG13 -0.60 0.10 -0.29 -0.04 1.21 0.38 1x1gA10 ILE 116 HG23 -0.01 -0.02 -0.25 -0.04 0.93 0.60 1x1gA10 ILE 116 HD13 -0.02 -0.02 -0.25 -0.04 0.88 0.55 1x1gA10 GLU 117 H -0.05 0.72 0.21 -0.55 8.60 8.93 1x1gA10 GLU 117 HA -0.01 -0.03 0.32 -0.75 4.29 3.80 1x1gA10 GLU 117 HB2 -0.04 0.26 0.22 -0.04 2.09 2.49 1x1gA10 GLU 117 HB3 -0.04 0.01 -0.03 -0.04 1.99 1.89 1x1gA10 GLU 117 HG2 -0.02 0.01 0.07 -0.04 2.34 2.36 1x1gA10 GLU 117 HG3 -0.02 -0.05 0.08 -0.04 2.34 2.32 1x1gA10 ALA 118 H -0.05 0.61 -0.58 -0.55 8.40 7.83 1x1gA10 ALA 118 HA -0.04 -0.00 0.31 -0.75 4.34 3.85 1x1gA10 ALA 118 HB3 -0.09 -0.01 -0.05 -0.04 1.41 1.22 1x1gA10 ILE 119 H 0.06 0.38 -0.10 -0.55 8.25 8.04 1x1gA10 ILE 119 HA 0.10 -0.06 0.30 -0.75 4.18 3.76 1x1gA10 ILE 119 HB 0.10 0.11 0.15 -0.04 1.89 2.22 1x1gA10 ILE 119 HG12 0.25 -0.09 -0.02 -0.04 1.49 1.59 1x1gA10 ILE 119 HG13 0.22 -0.02 0.07 -0.04 1.21 1.45 1x1gA10 ILE 119 HG23 0.15 -0.03 -0.24 -0.04 0.93 0.77 1x1gA10 ILE 119 HD13 0.26 -0.02 0.01 -0.04 0.88 1.09 1x1gA10 LYS 120 H 0.03 0.45 -0.30 -0.55 8.42 8.05 1x1gA10 LYS 120 HA 0.03 -0.07 0.29 -0.75 4.32 3.82 1x1gA10 LYS 120 HB2 0.01 0.18 0.08 -0.04 1.87 2.10 1x1gA10 LYS 120 HB3 0.01 0.01 0.01 -0.04 1.79 1.78 1x1gA10 LYS 120 HG2 0.03 -0.08 0.02 -0.04 1.46 1.39 1x1gA10 LYS 120 HG3 0.02 0.00 -0.23 -0.04 1.46 1.21 1x1gA10 LYS 120 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1x1gA10 LYS 120 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 1x1gA10 LYS 120 HE2 0.02 0.02 -0.18 -0.04 2.99 2.81 1x1gA10 LYS 120 HE3 0.00 -0.06 -0.15 -0.04 2.99 2.74 1x1gA10 LYS 121 H 0.00 0.53 -0.29 -0.55 8.42 8.11 1x1gA10 LYS 121 HA -0.00 0.11 0.30 -0.75 4.32 3.97 1x1gA10 LYS 121 HB2 -0.01 0.08 0.16 -0.04 1.87 2.05 1x1gA10 LYS 121 HB3 -0.01 -0.13 0.01 -0.04 1.79 1.61 1x1gA10 LYS 121 HG2 -0.01 -0.00 0.12 -0.04 1.46 1.52 1x1gA10 LYS 121 HG3 -0.02 -0.03 0.10 -0.04 1.46 1.46 1x1gA10 LYS 121 HD2 -0.03 -0.06 -0.02 -0.04 1.69 1.53 1x1gA10 LYS 121 HD3 -0.02 -0.02 0.02 -0.04 1.68 1.61 1x1gA10 LYS 121 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1x1gA10 LYS 121 HE3 -0.03 -0.06 -0.10 -0.04 2.99 2.75 1x1gA10 LEU 122 H 0.01 0.37 -0.08 -0.55 8.37 8.12 1x1gA10 LEU 122 HA -0.01 -0.07 0.34 -0.75 4.35 3.85 1x1gA10 LEU 122 HB2 0.04 0.14 0.12 -0.04 1.64 1.90 1x1gA10 LEU 122 HB3 -0.00 -0.15 -0.09 -0.04 1.64 1.36 1x1gA10 LEU 122 HG 0.01 -0.03 0.02 -0.04 1.64 1.60 1x1gA10 LEU 122 HD13 -0.03 -0.02 0.08 -0.04 0.93 0.92 1x1gA10 LEU 122 HD23 0.02 -0.00 -0.12 -0.04 0.89 0.74 1x1gA10 THR 123 H 0.03 0.60 -0.12 -0.55 8.28 8.25 1x1gA10 THR 123 HA 0.03 0.02 0.37 -0.75 4.39 4.05 1x1gA10 THR 123 HB 0.04 0.11 0.12 -0.04 4.32 4.55 1x1gA10 THR 123 HG23 0.07 -0.12 -0.31 -0.04 1.22 0.83 1x1gA10 SER 124 H 0.01 0.62 -0.54 -0.55 8.46 8.01 1x1gA10 SER 124 HA 0.00 -0.07 0.42 -0.75 4.49 4.09 1x1gA10 SER 124 HB2 0.00 -0.11 0.04 -0.04 3.95 3.85 1x1gA10 SER 124 HB3 0.01 0.19 -0.06 -0.04 3.93 4.04 1x1gA10 GLY 125 H -0.00 0.04 0.12 -0.55 8.43 8.04 1x1gA10 GLY 125 HA2 -0.01 0.13 0.60 -0.51 4.01 4.22 1x1gA10 GLY 125 HA3 -0.01 -0.07 0.29 -0.51 4.01 3.71 1x1gA10 PRO 126 HA -0.00 -0.00 0.51 -0.51 4.44 4.44 1x1gA10 PRO 126 HB2 -0.01 -0.01 0.01 -0.04 2.28 2.23 1x1gA10 PRO 126 HB3 -0.00 0.00 0.05 -0.04 2.02 2.03 1x1gA10 PRO 126 HG2 -0.01 -0.02 0.10 -0.04 2.03 2.06 1x1gA10 PRO 126 HG3 -0.01 0.04 0.06 -0.04 2.03 2.08 1x1gA10 PRO 126 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 1x1gA10 PRO 126 HD3 -0.00 0.48 0.35 -0.04 3.65 4.43 1x1gA10 SER 127 H -0.00 0.11 0.17 -0.55 8.46 8.18 1x1gA10 SER 127 HA -0.00 -0.03 0.39 -0.75 4.49 4.09 1x1gA10 SER 127 HB2 -0.00 -0.04 -0.18 -0.04 3.95 3.68 1x1gA10 SER 127 HB3 -0.01 0.04 0.16 -0.04 3.93 4.08 1x1gA10 SER 128 H -0.01 0.24 0.02 -0.55 8.46 8.17 1x1gA10 SER 128 HA -0.01 0.05 0.50 -0.75 4.49 4.28 1x1gA10 SER 128 HB2 -0.01 0.19 -0.60 -0.04 3.95 3.49 1x1gA10 SER 128 HB3 -0.01 -0.02 -0.19 -0.04 3.93 3.67 1x1gA10 GLY 129 H -0.01 0.18 0.02 -0.55 8.43 8.08 1x1gA10 GLY 129 HA2 -0.01 0.09 0.16 -0.51 4.01 3.74 1x1gA10 GLY 129 HA3 -0.01 0.16 0.40 -0.51 4.01 4.06