============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 10 0.900 -27.183 -2.717 10.438 -99.200 -91.000 PHE 14 1.000 -28.624 -7.354 -3.547 -99.200 -91.000 TRP 41 1.040 -5.927 4.474 -2.634 -99.200 -91.000 TRP6 41 1.020 -4.323 4.142 -0.936 -99.200 -91.000 TYR 54 0.840 -9.662 2.827 -0.439 -99.200 -91.000 TYR 57 0.840 -3.132 -6.730 -0.927 -99.200 -91.000 TYR 58 0.840 5.309 -3.644 2.071 -99.200 -91.000 HIS 67 0.900 -1.244 -17.447 -2.156 -99.200 -91.000 TRP 69 1.040 3.104 -10.118 -3.611 -99.200 -91.000 TRP6 69 1.020 3.311 -8.104 -4.822 -99.200 -91.000 HIS 81 0.900 -0.584 2.583 4.971 -99.200 -91.000 TYR 92 0.840 11.309 -3.378 -1.458 -99.200 -91.000 TYR 93 0.840 8.666 -5.805 -8.472 -99.200 -91.000 PHE 94 1.000 5.832 0.026 -3.102 -99.200 -91.000 PHE 113 1.000 9.419 4.840 -5.679 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5kA12 GLY 1 HA2 0.00 -0.05 0.16 -0.51 4.01 3.61 1x5kA12 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 1x5kA12 SER 2 H 0.00 0.15 0.14 -0.55 8.46 8.20 1x5kA12 SER 2 HA 0.00 0.21 0.79 -0.75 4.49 4.73 1x5kA12 SER 2 HB2 0.00 -0.05 -0.03 -0.04 3.95 3.83 1x5kA12 SER 2 HB3 0.00 -0.01 0.04 -0.04 3.93 3.92 1x5kA12 SER 3 H 0.00 0.29 0.16 -0.55 8.46 8.37 1x5kA12 SER 3 HA 0.00 0.10 0.76 -0.75 4.49 4.60 1x5kA12 SER 3 HB2 0.00 -0.08 -0.02 -0.04 3.95 3.81 1x5kA12 SER 3 HB3 0.00 0.09 -0.15 -0.04 3.93 3.83 1x5kA12 GLY 4 H 0.00 0.10 0.13 -0.55 8.43 8.11 1x5kA12 GLY 4 HA2 0.00 0.19 0.58 -0.51 4.01 4.28 1x5kA12 GLY 4 HA3 0.00 -0.03 0.35 -0.51 4.01 3.83 1x5kA12 SER 5 H 0.00 0.03 0.09 -0.55 8.46 8.03 1x5kA12 SER 5 HA 0.00 -0.02 0.28 -0.75 4.49 4.00 1x5kA12 SER 5 HB2 0.00 -0.06 -0.14 -0.04 3.95 3.70 1x5kA12 SER 5 HB3 0.00 0.23 -0.06 -0.04 3.93 4.07 1x5kA12 SER 6 H 0.01 -0.12 -0.17 -0.55 8.46 7.62 1x5kA12 SER 6 HA 0.01 0.26 0.90 -0.75 4.49 4.90 1x5kA12 SER 6 HB2 0.01 -0.10 0.05 -0.04 3.95 3.86 1x5kA12 SER 6 HB3 0.01 0.04 -0.03 -0.04 3.93 3.90 1x5kA12 GLY 7 H 0.01 -0.06 0.09 -0.55 8.43 7.92 1x5kA12 GLY 7 HA2 0.01 -0.04 0.29 -0.51 4.01 3.77 1x5kA12 GLY 7 HA3 0.01 0.30 0.82 -0.51 4.01 4.63 1x5kA12 THR 8 H 0.02 0.11 0.12 -0.55 8.28 7.98 1x5kA12 THR 8 HA 0.02 0.00 0.39 -0.75 4.39 4.06 1x5kA12 THR 8 HB 0.03 0.04 -0.02 -0.04 4.32 4.33 1x5kA12 THR 8 HG23 0.02 0.01 0.05 -0.04 1.22 1.26 1x5kA12 ALA 9 H 0.03 0.09 0.13 -0.55 8.40 8.11 1x5kA12 ALA 9 HA 0.04 0.14 0.53 -0.75 4.34 4.31 1x5kA12 ALA 9 HB3 0.03 0.00 0.15 -0.04 1.41 1.56 1x5kA12 HIS 10 H 0.09 0.55 0.24 -0.55 8.41 8.74 1x5kA12 HIS 10 HA 0.01 0.08 0.46 -0.75 4.63 4.43 1x5kA12 HIS 10 HB2 0.01 0.07 -0.32 -0.04 3.26 2.98 1x5kA12 HIS 10 HB3 0.01 0.01 -0.18 -0.04 3.20 2.99 1x5kA12 HIS 10 HD2 0.00 -0.00 -0.07 -0.04 6.97 6.85 1x5kA12 HIS 10 HE1 0.00 0.03 0.01 -0.04 7.75 7.75 1x5kA12 GLY 11 H -0.73 0.17 -0.02 -0.55 8.43 7.30 1x5kA12 GLY 11 HA2 -0.39 0.04 0.35 -0.51 4.01 3.49 1x5kA12 GLY 11 HA3 -0.16 0.22 0.94 -0.51 4.01 4.51 1x5kA12 THR 12 H -0.05 0.23 -0.11 -0.55 8.28 7.80 1x5kA12 THR 12 HA -0.02 0.18 0.79 -0.75 4.39 4.58 1x5kA12 THR 12 HB 0.00 -0.00 0.16 -0.04 4.32 4.44 1x5kA12 THR 12 HG23 0.03 0.01 -0.11 -0.04 1.22 1.10 1x5kA12 THR 13 H 0.01 0.29 0.08 -0.55 8.28 8.11 1x5kA12 THR 13 HA 0.08 0.17 0.81 -0.75 4.39 4.69 1x5kA12 THR 13 HB 0.04 0.01 0.01 -0.04 4.32 4.35 1x5kA12 THR 13 HG23 0.06 0.01 -0.19 -0.04 1.22 1.05 1x5kA12 PHE 14 H 0.18 0.18 0.07 -0.55 8.34 8.22 1x5kA12 PHE 14 HA 0.00 0.18 0.85 -0.75 4.62 4.90 1x5kA12 PHE 14 HB2 0.00 0.01 -0.00 -0.04 3.15 3.12 1x5kA12 PHE 14 HB3 0.00 -0.01 0.19 -0.04 3.06 3.21 1x5kA12 PHE 14 HD2 0.00 -0.01 -0.04 -0.04 7.28 7.19 1x5kA12 PHE 14 HE2 -0.00 -0.01 -0.06 -0.04 7.38 7.27 1x5kA12 PHE 14 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 1x5kA12 GLU 15 H -0.23 0.28 0.09 -0.55 8.60 8.19 1x5kA12 GLU 15 HA -0.12 0.25 0.88 -0.75 4.29 4.55 1x5kA12 GLU 15 HB2 -0.04 -0.02 -0.18 -0.04 2.09 1.81 1x5kA12 GLU 15 HB3 -0.09 -0.02 -0.11 -0.04 1.99 1.73 1x5kA12 GLU 15 HG2 -0.04 -0.09 -0.05 -0.04 2.34 2.13 1x5kA12 GLU 15 HG3 -0.06 -0.04 -0.03 -0.04 2.34 2.17 1x5kA12 LEU 16 H -0.11 0.23 -0.05 -0.55 8.37 7.89 1x5kA12 LEU 16 HA -0.17 0.16 0.94 -0.75 4.35 4.52 1x5kA12 LEU 16 HB2 -0.06 -0.03 0.08 -0.04 1.64 1.59 1x5kA12 LEU 16 HB3 -0.08 0.07 0.01 -0.04 1.64 1.60 1x5kA12 LEU 16 HG -0.24 -0.06 -0.34 -0.04 1.64 0.96 1x5kA12 LEU 16 HD13 0.04 0.01 -0.04 -0.04 0.93 0.89 1x5kA12 LEU 16 HD23 -0.33 0.02 -0.10 -0.04 0.89 0.44 1x5kA12 VAL 17 H -0.09 0.14 0.01 -0.55 8.24 7.76 1x5kA12 VAL 17 HA -0.05 -0.01 0.25 -0.75 4.13 3.56 1x5kA12 VAL 17 HB -0.04 0.18 -0.23 -0.04 2.12 1.99 1x5kA12 VAL 17 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.78 1x5kA12 VAL 17 HG23 -0.05 -0.01 -0.11 -0.04 0.95 0.73 1x5kA12 PRO 18 HA -0.01 0.07 0.56 -0.51 4.44 4.55 1x5kA12 PRO 18 HB2 -0.01 0.14 0.16 -0.04 2.28 2.53 1x5kA12 PRO 18 HB3 -0.01 0.01 0.12 -0.04 2.02 2.09 1x5kA12 PRO 18 HG2 -0.04 0.13 0.11 -0.04 2.03 2.19 1x5kA12 PRO 18 HG3 -0.05 -0.02 -0.11 -0.04 2.03 1.81 1x5kA12 PRO 18 HD2 -0.05 0.12 0.06 -0.04 3.68 3.77 1x5kA12 PRO 18 HD3 -0.04 0.05 0.07 -0.04 3.65 3.68 1x5kA12 THR 19 H -0.01 0.22 0.26 -0.55 8.28 8.20 1x5kA12 THR 19 HA -0.02 0.13 0.58 -0.75 4.39 4.33 1x5kA12 THR 19 HB -0.02 0.03 0.09 -0.04 4.32 4.38 1x5kA12 THR 19 HG23 -0.01 -0.01 0.03 -0.04 1.22 1.20 1x5kA12 SER 20 H -0.00 0.14 -0.75 -0.55 8.46 7.29 1x5kA12 SER 20 HA -0.00 0.19 0.93 -0.75 4.49 4.85 1x5kA12 SER 20 HB2 0.01 -0.05 -0.08 -0.04 3.95 3.79 1x5kA12 SER 20 HB3 0.02 -0.04 0.03 -0.04 3.93 3.89 1x5kA12 PRO 21 HA -0.00 0.18 0.41 -0.51 4.44 4.52 1x5kA12 PRO 21 HB2 0.00 0.07 0.03 -0.04 2.28 2.34 1x5kA12 PRO 21 HB3 -0.02 0.08 -0.10 -0.04 2.02 1.94 1x5kA12 PRO 21 HG2 0.01 0.02 0.05 -0.04 2.03 2.07 1x5kA12 PRO 21 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1x5kA12 PRO 21 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 1x5kA12 PRO 21 HD3 -0.01 0.15 0.15 -0.04 3.65 3.91 1x5kA12 PRO 22 HA 0.11 0.12 0.40 -0.51 4.44 4.56 1x5kA12 PRO 22 HB2 0.06 0.04 0.06 -0.04 2.28 2.40 1x5kA12 PRO 22 HB3 0.02 0.00 0.01 -0.04 2.02 2.00 1x5kA12 PRO 22 HG2 -0.01 -0.03 -0.04 -0.04 2.03 1.91 1x5kA12 PRO 22 HG3 -0.09 -0.04 -0.35 -0.04 2.03 1.51 1x5kA12 PRO 22 HD2 -0.01 0.06 0.17 -0.04 3.68 3.86 1x5kA12 PRO 22 HD3 -0.01 0.11 0.18 -0.04 3.65 3.89 1x5kA12 LYS 23 H 0.15 0.57 0.26 -0.55 8.42 8.85 1x5kA12 LYS 23 HA 0.07 0.14 0.71 -0.75 4.32 4.48 1x5kA12 LYS 23 HB2 0.07 0.04 -0.11 -0.04 1.87 1.83 1x5kA12 LYS 23 HB3 0.06 -0.09 0.12 -0.04 1.79 1.83 1x5kA12 LYS 23 HG2 0.06 0.25 -0.52 -0.04 1.46 1.21 1x5kA12 LYS 23 HG3 0.08 0.07 -0.47 -0.04 1.46 1.10 1x5kA12 LYS 23 HD2 0.05 -0.21 -0.01 -0.04 1.69 1.48 1x5kA12 LYS 23 HD3 0.05 0.03 -0.06 -0.04 1.68 1.65 1x5kA12 LYS 23 HE2 0.04 0.08 -0.02 -0.04 2.99 3.04 1x5kA12 LYS 23 HE3 0.03 -0.05 0.00 -0.04 2.99 2.93 1x5kA12 ASP 24 H 0.06 0.15 0.12 -0.55 8.40 8.18 1x5kA12 ASP 24 HA 0.05 0.04 0.28 -0.75 4.63 4.24 1x5kA12 ASP 24 HB2 0.04 -0.03 -0.15 -0.04 2.71 2.52 1x5kA12 ASP 24 HB3 0.05 0.08 -0.08 -0.04 2.70 2.70 1x5kA12 VAL 25 H 0.08 -0.03 -0.28 -0.55 8.24 7.47 1x5kA12 VAL 25 HA 0.16 0.28 0.60 -0.75 4.13 4.42 1x5kA12 VAL 25 HB 0.08 -0.07 0.07 -0.04 2.12 2.16 1x5kA12 VAL 25 HG13 0.10 0.01 -0.21 -0.04 0.97 0.83 1x5kA12 VAL 25 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.86 1x5kA12 THR 26 H 0.10 0.74 0.38 -0.55 8.28 8.95 1x5kA12 THR 26 HA 0.04 0.11 0.82 -0.75 4.39 4.60 1x5kA12 THR 26 HB -0.00 -0.04 -0.05 -0.04 4.32 4.18 1x5kA12 THR 26 HG23 0.02 0.01 -0.23 -0.04 1.22 0.99 1x5kA12 VAL 27 H -0.00 0.19 0.11 -0.55 8.24 7.99 1x5kA12 VAL 27 HA -0.22 0.29 1.15 -0.75 4.13 4.60 1x5kA12 VAL 27 HB -0.14 -0.03 0.08 -0.04 2.12 1.99 1x5kA12 VAL 27 HG13 -1.06 0.03 -0.13 -0.04 0.97 -0.24 1x5kA12 VAL 27 HG23 -0.11 0.01 -0.24 -0.04 0.95 0.58 1x5kA12 VAL 28 H -0.22 0.66 0.34 -0.55 8.24 8.48 1x5kA12 VAL 28 HA -0.01 0.18 0.98 -0.75 4.13 4.52 1x5kA12 VAL 28 HB -0.02 -0.00 0.15 -0.04 2.12 2.21 1x5kA12 VAL 28 HG13 -0.02 -0.01 -0.15 -0.04 0.97 0.76 1x5kA12 VAL 28 HG23 -0.08 -0.02 -0.08 -0.04 0.95 0.73 1x5kA12 SER 29 H 0.04 0.09 0.19 -0.55 8.46 8.24 1x5kA12 SER 29 HA -0.05 0.20 0.90 -0.75 4.49 4.78 1x5kA12 SER 29 HB2 0.06 0.14 0.16 -0.04 3.95 4.26 1x5kA12 SER 29 HB3 0.22 0.03 0.11 -0.04 3.93 4.25 1x5kA12 LYS 30 H -0.03 0.59 0.28 -0.55 8.42 8.70 1x5kA12 LYS 30 HA -0.04 0.05 0.66 -0.75 4.32 4.23 1x5kA12 LYS 30 HB2 -0.06 -0.05 -0.17 -0.04 1.87 1.56 1x5kA12 LYS 30 HB3 -0.04 0.30 0.04 -0.04 1.79 2.04 1x5kA12 LYS 30 HG2 -0.03 -0.14 -0.33 -0.04 1.46 0.92 1x5kA12 LYS 30 HG3 -0.04 -0.05 -0.05 -0.04 1.46 1.28 1x5kA12 LYS 30 HD2 -0.05 -0.00 -0.12 -0.04 1.69 1.47 1x5kA12 LYS 30 HD3 -0.04 -0.04 -0.10 -0.04 1.68 1.46 1x5kA12 LYS 30 HE2 -0.04 0.01 -0.04 -0.04 2.99 2.89 1x5kA12 LYS 30 HE3 -0.04 -0.02 -0.06 -0.04 2.99 2.83 1x5kA12 GLU 31 H -0.02 0.13 0.12 -0.55 8.60 8.28 1x5kA12 GLU 31 HA -0.01 0.07 0.49 -0.75 4.29 4.09 1x5kA12 GLU 31 HB2 -0.01 0.02 0.11 -0.04 2.09 2.16 1x5kA12 GLU 31 HB3 -0.02 -0.01 0.17 -0.04 1.99 2.09 1x5kA12 GLU 31 HG2 -0.01 0.06 -0.16 -0.04 2.34 2.19 1x5kA12 GLU 31 HG3 -0.01 -0.00 0.00 -0.04 2.34 2.29 1x5kA12 GLY 32 H -0.01 0.21 0.09 -0.55 8.43 8.17 1x5kA12 GLY 32 HA2 -0.01 0.08 0.38 -0.51 4.01 3.96 1x5kA12 GLY 32 HA3 -0.01 0.18 0.87 -0.51 4.01 4.54 1x5kA12 LYS 33 H -0.02 0.22 -0.50 -0.55 8.42 7.57 1x5kA12 LYS 33 HA -0.01 0.22 0.95 -0.75 4.32 4.73 1x5kA12 LYS 33 HB2 -0.02 0.01 -0.10 -0.04 1.87 1.72 1x5kA12 LYS 33 HB3 -0.03 -0.05 -0.00 -0.04 1.79 1.67 1x5kA12 LYS 33 HG2 -0.02 0.09 0.06 -0.04 1.46 1.55 1x5kA12 LYS 33 HG3 -0.02 0.01 -0.04 -0.04 1.46 1.37 1x5kA12 LYS 33 HD2 -0.03 -0.03 -0.14 -0.04 1.69 1.45 1x5kA12 LYS 33 HD3 -0.02 -0.12 -0.05 -0.04 1.68 1.45 1x5kA12 LYS 33 HE2 -0.03 -0.09 -0.02 -0.04 2.99 2.82 1x5kA12 LYS 33 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.98 1x5kA12 PRO 34 HA 0.01 0.15 0.47 -0.51 4.44 4.56 1x5kA12 PRO 34 HB2 0.00 0.04 -0.23 -0.04 2.28 2.05 1x5kA12 PRO 34 HB3 0.01 0.10 -0.05 -0.04 2.02 2.04 1x5kA12 PRO 34 HG2 -0.01 -0.10 0.05 -0.04 2.03 1.93 1x5kA12 PRO 34 HG3 -0.00 0.06 -0.11 -0.04 2.03 1.93 1x5kA12 PRO 34 HD2 -0.01 0.07 0.23 -0.04 3.68 3.93 1x5kA12 PRO 34 HD3 -0.01 0.27 0.06 -0.04 3.65 3.93 1x5kA12 LYS 35 H -0.02 0.11 -0.03 -0.55 8.42 7.93 1x5kA12 LYS 35 HA -0.04 0.14 0.19 -0.75 4.32 3.85 1x5kA12 LYS 35 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.80 1x5kA12 LYS 35 HB3 -0.05 -0.29 0.12 -0.04 1.79 1.54 1x5kA12 LYS 35 HG2 -0.03 0.18 0.03 -0.04 1.46 1.59 1x5kA12 LYS 35 HG3 -0.02 -0.06 0.05 -0.04 1.46 1.40 1x5kA12 LYS 35 HD2 -0.03 -0.09 0.04 -0.04 1.69 1.57 1x5kA12 LYS 35 HD3 -0.03 0.18 0.03 -0.04 1.68 1.82 1x5kA12 LYS 35 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1x5kA12 LYS 35 HE3 -0.01 -0.01 0.01 -0.04 2.99 2.93 1x5kA12 THR 36 H -0.04 -0.04 -1.04 -0.55 8.28 6.61 1x5kA12 THR 36 HA -0.08 0.29 0.92 -0.75 4.39 4.77 1x5kA12 THR 36 HB -0.05 0.09 0.01 -0.04 4.32 4.33 1x5kA12 THR 36 HG23 -0.07 0.01 -0.11 -0.04 1.22 1.01 1x5kA12 ILE 37 H -0.12 0.67 0.37 -0.55 8.25 8.62 1x5kA12 ILE 37 HA -0.13 0.01 0.90 -0.75 4.18 4.20 1x5kA12 ILE 37 HB -0.43 0.12 0.06 -0.04 1.89 1.60 1x5kA12 ILE 37 HG12 -0.18 0.04 -0.08 -0.04 1.49 1.23 1x5kA12 ILE 37 HG13 -0.27 -0.11 -0.13 -0.04 1.21 0.67 1x5kA12 ILE 37 HG23 -0.06 0.03 -0.27 -0.04 0.93 0.59 1x5kA12 ILE 37 HD13 -0.65 -0.00 -0.17 -0.04 0.88 0.02 1x5kA12 ILE 38 H -0.21 0.78 0.31 -0.55 8.25 8.58 1x5kA12 ILE 38 HA -0.12 0.28 1.10 -0.75 4.18 4.68 1x5kA12 ILE 38 HB -0.11 -0.02 0.00 -0.04 1.89 1.72 1x5kA12 ILE 38 HG12 -0.08 -0.02 -0.14 -0.04 1.49 1.20 1x5kA12 ILE 38 HG13 -0.10 0.06 -0.22 -0.04 1.21 0.91 1x5kA12 ILE 38 HG23 -0.10 -0.02 -0.16 -0.04 0.93 0.62 1x5kA12 ILE 38 HD13 -0.09 0.01 -0.38 -0.04 0.88 0.38 1x5kA12 VAL 39 H -0.03 0.43 0.27 -0.55 8.24 8.36 1x5kA12 VAL 39 HA -0.08 0.30 1.24 -0.75 4.13 4.83 1x5kA12 VAL 39 HB 0.16 -0.06 0.19 -0.04 2.12 2.37 1x5kA12 VAL 39 HG13 0.19 0.03 -0.12 -0.04 0.97 1.03 1x5kA12 VAL 39 HG23 -0.40 -0.02 -0.18 -0.04 0.95 0.31 1x5kA12 ASN 40 H -0.01 0.40 0.29 -0.55 8.53 8.66 1x5kA12 ASN 40 HA -0.34 0.23 1.02 -0.75 4.76 4.92 1x5kA12 ASN 40 HB2 -0.07 0.00 0.07 -0.04 2.88 2.84 1x5kA12 ASN 40 HB3 -0.21 0.02 0.11 -0.04 2.79 2.68 1x5kA12 ASN 40 HD21 -0.06 0.05 -0.04 -0.04 7.03 6.94 1x5kA12 ASN 40 HD22 -0.09 -0.03 -0.14 -0.04 7.74 7.44 1x5kA12 TRP 41 H -0.57 0.36 0.36 -0.55 7.97 7.57 1x5kA12 TRP 41 HA -0.04 0.35 0.50 -0.75 4.62 4.67 1x5kA12 TRP 41 HB2 -0.04 -0.07 0.13 -0.04 3.23 3.20 1x5kA12 TRP 41 HB3 -0.05 0.02 -0.21 -0.04 3.23 2.95 1x5kA12 TRP 41 HD1 -0.25 -0.03 -0.39 -0.04 7.22 6.51 1x5kA12 TRP 41 HE1 -1.94 -0.01 -0.15 -0.04 10.20 8.06 1x5kA12 TRP 41 HE3 -0.06 -0.05 -0.45 -0.04 7.59 6.99 1x5kA12 TRP 41 HZ2 -0.27 0.17 -0.15 -0.04 7.44 7.15 1x5kA12 TRP 41 HZ3 0.00 -0.05 -0.06 -0.04 7.13 6.98 1x5kA12 TRP 41 HH2 -0.05 -0.04 -0.43 -0.04 7.19 6.63 1x5kA12 GLN 42 H 0.30 0.52 0.25 -0.55 8.47 9.00 1x5kA12 GLN 42 HA 0.01 0.18 0.83 -0.75 4.36 4.63 1x5kA12 GLN 42 HB2 0.08 -0.15 -0.26 -0.04 2.15 1.78 1x5kA12 GLN 42 HB3 0.05 0.07 -0.00 -0.04 2.02 2.10 1x5kA12 GLN 42 HG2 -0.02 0.05 -0.64 -0.04 2.40 1.75 1x5kA12 GLN 42 HG3 0.01 -0.09 -0.15 -0.04 2.39 2.12 1x5kA12 GLN 42 HE21 -0.08 -0.01 -0.04 -0.04 6.97 6.80 1x5kA12 GLN 42 HE22 -0.08 -0.06 0.02 -0.04 7.69 7.54 1x5kA12 PRO 43 HA 0.30 0.08 0.41 -0.51 4.44 4.73 1x5kA12 PRO 43 HB2 0.14 0.12 -0.06 -0.04 2.28 2.44 1x5kA12 PRO 43 HB3 0.29 -0.00 0.06 -0.04 2.02 2.33 1x5kA12 PRO 43 HG2 0.09 0.02 0.01 -0.04 2.03 2.10 1x5kA12 PRO 43 HG3 0.11 0.04 0.05 -0.04 2.03 2.18 1x5kA12 PRO 43 HD2 0.06 0.07 0.20 -0.04 3.68 3.96 1x5kA12 PRO 43 HD3 0.07 0.17 0.15 -0.04 3.65 4.00 1x5kA12 PRO 44 HA 0.07 0.08 0.37 -0.51 4.44 4.45 1x5kA12 PRO 44 HB2 0.04 -0.18 -0.15 -0.04 2.28 1.95 1x5kA12 PRO 44 HB3 0.05 0.44 -0.11 -0.04 2.02 2.36 1x5kA12 PRO 44 HG2 0.05 -0.05 -0.10 -0.04 2.03 1.89 1x5kA12 PRO 44 HG3 0.06 0.22 -0.01 -0.04 2.03 2.25 1x5kA12 PRO 44 HD2 0.15 0.03 0.15 -0.04 3.68 3.97 1x5kA12 PRO 44 HD3 0.17 0.14 0.11 -0.04 3.65 4.03 1x5kA12 SER 45 H 0.04 0.17 0.11 -0.55 8.46 8.24 1x5kA12 SER 45 HA 0.04 0.12 0.36 -0.75 4.49 4.25 1x5kA12 SER 45 HB2 0.03 -0.02 0.09 -0.04 3.95 4.00 1x5kA12 SER 45 HB3 0.02 0.00 0.04 -0.04 3.93 3.95 1x5kA12 GLU 46 H 0.03 0.05 -0.46 -0.55 8.60 7.67 1x5kA12 GLU 46 HA 0.02 0.19 0.76 -0.75 4.29 4.51 1x5kA12 GLU 46 HB2 0.02 -0.00 0.09 -0.04 2.09 2.15 1x5kA12 GLU 46 HB3 0.01 -0.03 0.13 -0.04 1.99 2.05 1x5kA12 GLU 46 HG2 0.02 -0.03 -0.11 -0.04 2.34 2.18 1x5kA12 GLU 46 HG3 0.01 0.02 -0.01 -0.04 2.34 2.31 1x5kA12 ALA 47 H 0.02 0.35 -0.27 -0.55 8.40 7.96 1x5kA12 ALA 47 HA 0.01 0.09 0.76 -0.75 4.34 4.45 1x5kA12 ALA 47 HB3 0.03 0.07 0.10 -0.04 1.41 1.57 1x5kA12 ASN 48 H 0.00 0.26 -0.31 -0.55 8.53 7.94 1x5kA12 ASN 48 HA 0.01 -0.00 0.29 -0.75 4.76 4.30 1x5kA12 ASN 48 HB2 -0.02 0.37 0.06 -0.04 2.88 3.25 1x5kA12 ASN 48 HB3 -0.00 -0.08 0.08 -0.04 2.79 2.75 1x5kA12 ASN 48 HD21 -0.01 0.16 0.01 -0.04 7.03 7.15 1x5kA12 ASN 48 HD22 -0.00 -0.06 0.04 -0.04 7.74 7.69 1x5kA12 GLY 49 H -0.01 -0.02 -0.63 -0.55 8.43 7.23 1x5kA12 GLY 49 HA2 -0.01 0.17 0.87 -0.51 4.01 4.53 1x5kA12 GLY 49 HA3 -0.02 -0.09 0.18 -0.51 4.01 3.57 1x5kA12 LYS 50 H -0.01 0.04 0.11 -0.55 8.42 8.01 1x5kA12 LYS 50 HA 0.00 0.20 0.77 -0.75 4.32 4.54 1x5kA12 LYS 50 HB2 0.00 0.02 0.06 -0.04 1.87 1.91 1x5kA12 LYS 50 HB3 -0.00 -0.09 0.08 -0.04 1.79 1.74 1x5kA12 LYS 50 HG2 0.00 0.21 -0.08 -0.04 1.46 1.55 1x5kA12 LYS 50 HG3 0.01 0.01 0.06 -0.04 1.46 1.49 1x5kA12 LYS 50 HD2 0.00 -0.03 0.00 -0.04 1.69 1.63 1x5kA12 LYS 50 HD3 -0.00 -0.07 -0.04 -0.04 1.68 1.52 1x5kA12 LYS 50 HE2 0.01 0.16 0.02 -0.04 2.99 3.14 1x5kA12 LYS 50 HE3 0.01 -0.01 0.02 -0.04 2.99 2.97 1x5kA12 ILE 51 H 0.01 0.17 0.17 -0.55 8.25 8.04 1x5kA12 ILE 51 HA -0.08 0.08 0.55 -0.75 4.18 3.97 1x5kA12 ILE 51 HB 0.05 0.00 0.10 -0.04 1.89 2.00 1x5kA12 ILE 51 HG12 0.04 0.03 0.06 -0.04 1.49 1.58 1x5kA12 ILE 51 HG13 0.10 0.03 0.01 -0.04 1.21 1.30 1x5kA12 ILE 51 HG23 -0.17 -0.01 -0.04 -0.04 0.93 0.66 1x5kA12 ILE 51 HD13 -0.05 -0.00 -0.20 -0.04 0.88 0.60 1x5kA12 THR 52 H -0.12 0.30 0.40 -0.55 8.28 8.31 1x5kA12 THR 52 HA -0.01 0.18 0.98 -0.75 4.39 4.80 1x5kA12 THR 52 HB -0.01 -0.00 0.07 -0.04 4.32 4.33 1x5kA12 THR 52 HG23 -0.02 0.03 -0.06 -0.04 1.22 1.13 1x5kA12 GLY 53 H -0.18 0.34 0.39 -0.55 8.43 8.44 1x5kA12 GLY 53 HA2 0.10 0.02 0.49 -0.51 4.01 4.12 1x5kA12 GLY 53 HA3 -0.00 0.13 0.40 -0.51 4.01 4.03 1x5kA12 TYR 54 H 0.19 0.35 0.26 -0.55 8.29 8.53 1x5kA12 TYR 54 HA -0.02 0.13 0.95 -0.75 4.56 4.86 1x5kA12 TYR 54 HB2 0.23 0.01 -0.03 -0.04 3.06 3.24 1x5kA12 TYR 54 HB3 -0.26 0.07 0.16 -0.04 2.98 2.91 1x5kA12 TYR 54 HD2 0.07 0.02 -0.26 -0.04 7.15 6.94 1x5kA12 TYR 54 HE2 0.18 -0.02 -0.22 -0.04 6.85 6.74 1x5kA12 ILE 55 H -0.03 0.56 0.29 -0.55 8.25 8.52 1x5kA12 ILE 55 HA -0.17 0.20 0.83 -0.75 4.18 4.29 1x5kA12 ILE 55 HB 0.01 -0.01 -0.08 -0.04 1.89 1.77 1x5kA12 ILE 55 HG12 -0.08 0.02 -0.17 -0.04 1.49 1.22 1x5kA12 ILE 55 HG13 -0.04 -0.13 -0.77 -0.04 1.21 0.24 1x5kA12 ILE 55 HG23 -0.60 0.01 -0.28 -0.04 0.93 0.02 1x5kA12 ILE 55 HD13 0.03 -0.00 -0.20 -0.04 0.88 0.67 1x5kA12 ILE 56 H -0.28 0.45 0.16 -0.55 8.25 8.03 1x5kA12 ILE 56 HA -0.04 0.41 1.15 -0.75 4.18 4.95 1x5kA12 ILE 56 HB 0.04 -0.01 0.13 -0.04 1.89 2.00 1x5kA12 ILE 56 HG12 -0.29 0.04 -0.06 -0.04 1.49 1.14 1x5kA12 ILE 56 HG13 -0.29 -0.08 -0.32 -0.04 1.21 0.48 1x5kA12 ILE 56 HG23 0.29 -0.01 -0.09 -0.04 0.93 1.07 1x5kA12 ILE 56 HD13 0.22 -0.00 -0.10 -0.04 0.88 0.96 1x5kA12 TYR 57 H 0.39 0.53 0.27 -0.55 8.29 8.92 1x5kA12 TYR 57 HA 0.13 0.45 1.03 -0.75 4.56 5.42 1x5kA12 TYR 57 HB2 0.20 -0.08 0.03 -0.04 3.06 3.17 1x5kA12 TYR 57 HB3 0.34 0.07 -0.08 -0.04 2.98 3.27 1x5kA12 TYR 57 HD2 0.04 0.14 -0.20 -0.04 7.15 7.08 1x5kA12 TYR 57 HE2 -0.03 0.03 -0.23 -0.04 6.85 6.58 1x5kA12 TYR 58 H -0.07 0.31 0.16 -0.55 8.29 8.13 1x5kA12 TYR 58 HA 0.07 0.45 1.07 -0.75 4.56 5.40 1x5kA12 TYR 58 HB2 -0.28 0.04 -0.06 -0.04 3.06 2.72 1x5kA12 TYR 58 HB3 0.33 -0.06 -0.19 -0.04 2.98 3.02 1x5kA12 TYR 58 HD2 0.12 -0.01 -0.34 -0.04 7.15 6.88 1x5kA12 TYR 58 HE2 0.08 -0.01 -0.05 -0.04 6.85 6.83 1x5kA12 SER 59 H -0.57 0.62 0.28 -0.55 8.46 8.25 1x5kA12 SER 59 HA -0.21 0.08 0.66 -0.75 4.49 4.27 1x5kA12 SER 59 HB2 -0.78 0.04 -0.10 -0.04 3.95 3.07 1x5kA12 SER 59 HB3 -2.27 0.16 -0.07 -0.04 3.93 1.71 1x5kA12 THR 60 H -0.25 0.15 0.16 -0.55 8.28 7.78 1x5kA12 THR 60 HA -0.68 0.13 0.44 -0.75 4.39 3.52 1x5kA12 THR 60 HB -0.29 0.04 0.07 -0.04 4.32 4.10 1x5kA12 THR 60 HG23 -0.23 0.00 0.06 -0.04 1.22 1.01 1x5kA12 ASP 61 H -0.32 -0.01 -0.25 -0.55 8.40 7.27 1x5kA12 ASP 61 HA -0.08 0.17 0.74 -0.75 4.63 4.70 1x5kA12 ASP 61 HB2 -0.15 0.04 0.03 -0.04 2.71 2.58 1x5kA12 ASP 61 HB3 -0.04 -0.26 0.04 -0.04 2.70 2.39 1x5kA12 VAL 62 H -0.17 0.05 0.19 -0.55 8.24 7.76 1x5kA12 VAL 62 HA 0.02 0.30 0.83 -0.75 4.13 4.53 1x5kA12 VAL 62 HB -1.91 0.08 -0.04 -0.04 2.12 0.22 1x5kA12 VAL 62 HG13 -0.23 -0.04 -0.01 -0.04 0.97 0.65 1x5kA12 VAL 62 HG23 -0.26 0.01 0.02 -0.04 0.95 0.68 1x5kA12 ASN 63 H -0.03 -0.10 0.11 -0.55 8.53 7.96 1x5kA12 ASN 63 HA -0.01 0.25 0.74 -0.75 4.76 5.00 1x5kA12 ASN 63 HB2 -0.01 0.03 0.07 -0.04 2.88 2.92 1x5kA12 ASN 63 HB3 -0.03 0.02 0.03 -0.04 2.79 2.77 1x5kA12 ASN 63 HD21 -0.05 -0.05 0.10 -0.04 7.03 6.99 1x5kA12 ASN 63 HD22 -0.02 0.04 0.04 -0.04 7.74 7.76 1x5kA12 ALA 64 H 0.12 -0.12 -0.24 -0.55 8.40 7.61 1x5kA12 ALA 64 HA 0.07 0.01 0.33 -0.75 4.34 3.99 1x5kA12 ALA 64 HB3 0.11 0.02 -0.09 -0.04 1.41 1.41 1x5kA12 GLU 65 H 0.02 0.06 0.14 -0.55 8.60 8.27 1x5kA12 GLU 65 HA -0.24 0.14 0.41 -0.75 4.29 3.85 1x5kA12 GLU 65 HB2 -0.12 -0.02 0.17 -0.04 2.09 2.08 1x5kA12 GLU 65 HB3 -1.25 -0.09 0.03 -0.04 1.99 0.64 1x5kA12 GLU 65 HG2 -0.05 0.02 0.05 -0.04 2.34 2.32 1x5kA12 GLU 65 HG3 -0.18 0.08 0.07 -0.04 2.34 2.26 1x5kA12 ILE 66 H -0.44 0.19 0.14 -0.55 8.25 7.59 1x5kA12 ILE 66 HA -0.63 0.11 0.24 -0.75 4.18 3.14 1x5kA12 ILE 66 HB -0.47 0.02 0.10 -0.04 1.89 1.50 1x5kA12 ILE 66 HG12 -0.48 -0.00 -0.07 -0.04 1.49 0.90 1x5kA12 ILE 66 HG13 -0.20 0.08 -0.06 -0.04 1.21 0.99 1x5kA12 ILE 66 HG23 -0.14 -0.02 -0.15 -0.04 0.93 0.57 1x5kA12 ILE 66 HD13 -0.81 0.01 -0.05 -0.04 0.88 -0.02 1x5kA12 HIS 67 H -0.65 -0.10 -0.79 -0.55 8.41 6.32 1x5kA12 HIS 67 HA 0.05 0.09 0.28 -0.75 4.63 4.30 1x5kA12 HIS 67 HB2 0.05 -0.02 -0.05 -0.04 3.26 3.20 1x5kA12 HIS 67 HB3 0.03 0.03 -0.00 -0.04 3.20 3.22 1x5kA12 HIS 67 HD2 -0.03 0.06 -0.09 -0.04 6.97 6.87 1x5kA12 HIS 67 HE1 -0.01 0.02 0.00 -0.04 7.75 7.71 1x5kA12 ASP 68 H 0.16 0.36 -0.14 -0.55 8.40 8.23 1x5kA12 ASP 68 HA 0.11 0.03 0.38 -0.75 4.63 4.40 1x5kA12 ASP 68 HB2 0.11 -0.10 0.06 -0.04 2.71 2.73 1x5kA12 ASP 68 HB3 0.14 0.01 -0.10 -0.04 2.70 2.71 1x5kA12 TRP 69 H 0.55 0.12 -0.47 -0.55 7.97 7.62 1x5kA12 TRP 69 HA -0.02 -0.10 0.25 -0.75 4.62 3.99 1x5kA12 TRP 69 HB2 0.04 0.22 0.06 -0.04 3.23 3.51 1x5kA12 TRP 69 HB3 0.09 -0.02 -0.17 -0.04 3.23 3.09 1x5kA12 TRP 69 HD1 -0.06 0.04 -0.46 -0.04 7.22 6.69 1x5kA12 TRP 69 HE1 -0.09 0.05 -0.36 -0.04 10.20 9.76 1x5kA12 TRP 69 HE3 0.13 -0.08 -0.64 -0.04 7.59 6.95 1x5kA12 TRP 69 HZ2 -0.13 -0.08 -0.00 -0.04 7.44 7.18 1x5kA12 TRP 69 HZ3 0.13 0.09 -0.36 -0.04 7.13 6.94 1x5kA12 TRP 69 HH2 0.04 -0.10 -0.09 -0.04 7.19 6.99 1x5kA12 VAL 70 H -0.14 0.15 0.25 -0.55 8.24 7.95 1x5kA12 VAL 70 HA -0.04 0.06 0.43 -0.75 4.13 3.84 1x5kA12 VAL 70 HB -0.28 0.00 0.22 -0.04 2.12 2.02 1x5kA12 VAL 70 HG13 -1.23 -0.07 0.06 -0.04 0.97 -0.31 1x5kA12 VAL 70 HG23 -0.10 0.01 0.02 -0.04 0.95 0.84 1x5kA12 ILE 71 H -0.05 0.11 0.18 -0.55 8.25 7.93 1x5kA12 ILE 71 HA -0.32 0.21 0.91 -0.75 4.18 4.23 1x5kA12 ILE 71 HB -0.04 -0.05 0.19 -0.04 1.89 1.95 1x5kA12 ILE 71 HG12 0.11 0.03 -0.13 -0.04 1.49 1.46 1x5kA12 ILE 71 HG13 0.07 0.10 -0.13 -0.04 1.21 1.21 1x5kA12 ILE 71 HG23 -0.16 -0.02 -0.15 -0.04 0.93 0.57 1x5kA12 ILE 71 HD13 0.06 -0.02 -0.03 -0.04 0.88 0.86 1x5kA12 GLU 72 H -0.28 0.69 0.20 -0.55 8.60 8.67 1x5kA12 GLU 72 HA 0.00 0.20 0.93 -0.75 4.29 4.67 1x5kA12 GLU 72 HB2 0.05 0.15 0.22 -0.04 2.09 2.46 1x5kA12 GLU 72 HB3 0.06 -0.04 0.07 -0.04 1.99 2.04 1x5kA12 GLU 72 HG2 0.12 -0.02 -0.22 -0.04 2.34 2.18 1x5kA12 GLU 72 HG3 0.49 -0.05 -0.07 -0.04 2.34 2.67 1x5kA12 PRO 73 HA -0.09 0.12 0.60 -0.51 4.44 4.56 1x5kA12 PRO 73 HB2 -0.02 0.01 -0.04 -0.04 2.28 2.19 1x5kA12 PRO 73 HB3 -0.04 0.00 0.05 -0.04 2.02 1.99 1x5kA12 PRO 73 HG2 0.00 -0.01 0.12 -0.04 2.03 2.09 1x5kA12 PRO 73 HG3 -0.01 0.02 0.05 -0.04 2.03 2.05 1x5kA12 PRO 73 HD2 -0.01 0.11 0.31 -0.04 3.68 4.04 1x5kA12 PRO 73 HD3 -0.06 0.18 -0.27 -0.04 3.65 3.45 1x5kA12 VAL 74 H -0.02 0.72 0.43 -0.55 8.24 8.83 1x5kA12 VAL 74 HA -0.00 0.15 0.96 -0.75 4.13 4.48 1x5kA12 VAL 74 HB 0.23 -0.08 0.05 -0.04 2.12 2.27 1x5kA12 VAL 74 HG13 0.19 -0.01 0.03 -0.04 0.97 1.13 1x5kA12 VAL 74 HG23 -0.24 -0.00 -0.27 -0.04 0.95 0.39 1x5kA12 VAL 75 H 0.09 0.18 0.19 -0.55 8.24 8.15 1x5kA12 VAL 75 HA 0.07 0.24 1.00 -0.75 4.13 4.69 1x5kA12 VAL 75 HB 0.04 -0.12 0.21 -0.04 2.12 2.21 1x5kA12 VAL 75 HG13 0.04 0.02 -0.22 -0.04 0.97 0.76 1x5kA12 VAL 75 HG23 0.05 0.01 -0.03 -0.04 0.95 0.95 1x5kA12 GLY 76 H 0.05 0.18 0.21 -0.55 8.43 8.32 1x5kA12 GLY 76 HA2 0.04 0.05 0.37 -0.51 4.01 3.96 1x5kA12 GLY 76 HA3 0.04 0.07 0.43 -0.51 4.01 4.04 1x5kA12 ASN 77 H 0.10 0.21 -0.14 -0.55 8.53 8.15 1x5kA12 ASN 77 HA 0.25 0.02 0.00 -0.75 4.76 4.28 1x5kA12 ASN 77 HB2 0.15 -0.01 0.05 -0.04 2.88 3.02 1x5kA12 ASN 77 HB3 0.09 0.03 -0.08 -0.04 2.79 2.79 1x5kA12 ASN 77 HD21 0.04 0.00 -0.12 -0.04 7.03 6.91 1x5kA12 ASN 77 HD22 0.03 -0.02 -0.13 -0.04 7.74 7.57 1x5kA12 ARG 78 H 0.14 0.20 -0.91 -0.55 8.46 7.33 1x5kA12 ARG 78 HA -0.06 0.01 0.49 -0.75 4.34 4.03 1x5kA12 ARG 78 HB2 0.06 0.23 0.18 -0.04 1.90 2.33 1x5kA12 ARG 78 HB3 0.09 -0.05 0.04 -0.04 1.80 1.84 1x5kA12 ARG 78 HG2 0.01 0.17 0.14 -0.04 1.67 1.95 1x5kA12 ARG 78 HG3 -0.14 -0.25 0.17 -0.04 1.67 1.41 1x5kA12 ARG 78 HD2 -0.03 0.06 0.09 -0.04 3.22 3.30 1x5kA12 ARG 78 HD3 0.01 -0.02 0.07 -0.04 3.22 3.25 1x5kA12 LEU 79 H -0.36 0.12 0.22 -0.55 8.37 7.81 1x5kA12 LEU 79 HA -1.40 0.17 0.68 -0.75 4.35 3.05 1x5kA12 LEU 79 HB2 -0.57 -0.07 0.14 -0.04 1.64 1.10 1x5kA12 LEU 79 HB3 -1.04 0.23 0.21 -0.04 1.64 1.00 1x5kA12 LEU 79 HG -0.23 0.12 -0.01 -0.04 1.64 1.48 1x5kA12 LEU 79 HD13 -0.16 -0.02 0.08 -0.04 0.93 0.79 1x5kA12 LEU 79 HD23 -0.25 -0.01 -0.13 -0.04 0.89 0.46 1x5kA12 THR 80 H -0.59 0.07 -0.09 -0.55 8.28 7.12 1x5kA12 THR 80 HA -0.81 0.51 0.97 -0.75 4.39 4.31 1x5kA12 THR 80 HB -0.38 0.01 -0.09 -0.04 4.32 3.82 1x5kA12 THR 80 HG23 -0.22 -0.04 -0.02 -0.04 1.22 0.90 1x5kA12 HIS 81 H 0.16 0.44 0.24 -0.55 8.41 8.70 1x5kA12 HIS 81 HA 0.06 0.14 0.90 -0.75 4.63 4.97 1x5kA12 HIS 81 HB2 0.43 0.04 -0.19 -0.04 3.26 3.50 1x5kA12 HIS 81 HB3 0.20 -0.02 -0.01 -0.04 3.20 3.33 1x5kA12 HIS 81 HD2 0.14 -0.03 -0.14 -0.04 6.97 6.89 1x5kA12 HIS 81 HE1 0.07 -0.01 -0.00 -0.04 7.75 7.76 1x5kA12 GLN 82 H -0.32 0.18 0.09 -0.55 8.47 7.88 1x5kA12 GLN 82 HA -0.13 0.32 1.04 -0.75 4.36 4.84 1x5kA12 GLN 82 HB2 -0.13 -0.04 0.15 -0.04 2.15 2.09 1x5kA12 GLN 82 HB3 -0.12 0.01 0.00 -0.04 2.02 1.87 1x5kA12 GLN 82 HG2 -0.09 0.03 -0.10 -0.04 2.40 2.21 1x5kA12 GLN 82 HG3 -0.09 -0.04 -0.20 -0.04 2.39 2.02 1x5kA12 GLN 82 HE21 -0.06 0.00 -0.09 -0.04 6.97 6.78 1x5kA12 GLN 82 HE22 -0.05 -0.01 -0.06 -0.04 7.69 7.53 1x5kA12 ILE 83 H -0.14 0.47 0.24 -0.55 8.25 8.26 1x5kA12 ILE 83 HA -0.12 0.11 0.79 -0.75 4.18 4.20 1x5kA12 ILE 83 HB -0.13 0.02 0.05 -0.04 1.89 1.79 1x5kA12 ILE 83 HG12 0.13 0.02 -0.11 -0.04 1.49 1.49 1x5kA12 ILE 83 HG13 0.03 -0.05 -0.22 -0.04 1.21 0.93 1x5kA12 ILE 83 HG23 -0.23 -0.02 -0.08 -0.04 0.93 0.57 1x5kA12 ILE 83 HD13 0.22 0.01 -0.11 -0.04 0.88 0.96 1x5kA12 GLN 84 H -0.07 0.20 0.17 -0.55 8.47 8.22 1x5kA12 GLN 84 HA -0.09 0.30 0.71 -0.75 4.36 4.52 1x5kA12 GLN 84 HB2 -0.05 -0.12 0.03 -0.04 2.15 1.97 1x5kA12 GLN 84 HB3 -0.06 0.04 -0.12 -0.04 2.02 1.83 1x5kA12 GLN 84 HG2 -0.05 0.02 -0.10 -0.04 2.40 2.23 1x5kA12 GLN 84 HG3 -0.06 -0.01 -0.01 -0.04 2.39 2.27 1x5kA12 GLN 84 HE21 -0.02 -0.02 -0.06 -0.04 6.97 6.83 1x5kA12 GLN 84 HE22 -0.01 -0.00 -0.07 -0.04 7.69 7.57 1x5kA12 GLU 85 H -0.05 0.07 0.01 -0.55 8.60 8.08 1x5kA12 GLU 85 HA -0.04 -0.01 0.32 -0.75 4.29 3.81 1x5kA12 GLU 85 HB2 -0.02 0.16 -0.29 -0.04 2.09 1.90 1x5kA12 GLU 85 HB3 -0.01 0.00 0.27 -0.04 1.99 2.21 1x5kA12 GLU 85 HG2 -0.01 -0.01 0.04 -0.04 2.34 2.31 1x5kA12 GLU 85 HG3 -0.01 -0.03 -0.09 -0.04 2.34 2.16 1x5kA12 LEU 86 H -0.09 0.06 -0.03 -0.55 8.37 7.76 1x5kA12 LEU 86 HA -0.19 0.18 0.86 -0.75 4.35 4.44 1x5kA12 LEU 86 HB2 -0.20 0.14 -0.02 -0.04 1.64 1.53 1x5kA12 LEU 86 HB3 -0.55 -0.02 0.04 -0.04 1.64 1.07 1x5kA12 LEU 86 HG -0.22 -0.03 -0.51 -0.04 1.64 0.84 1x5kA12 LEU 86 HD13 -0.20 0.02 -0.15 -0.04 0.93 0.56 1x5kA12 LEU 86 HD23 -0.51 0.00 -0.13 -0.04 0.89 0.21 1x5kA12 THR 87 H -0.28 0.12 0.11 -0.55 8.28 7.68 1x5kA12 THR 87 HA -0.00 0.06 0.62 -0.75 4.39 4.32 1x5kA12 THR 87 HB 0.27 0.05 -0.02 -0.04 4.32 4.58 1x5kA12 THR 87 HG23 0.06 0.04 0.04 -0.04 1.22 1.31 1x5kA12 LEU 88 H 0.02 0.07 0.13 -0.55 8.37 8.04 1x5kA12 LEU 88 HA 0.02 0.20 0.72 -0.75 4.35 4.53 1x5kA12 LEU 88 HB2 0.01 -0.05 0.02 -0.04 1.64 1.57 1x5kA12 LEU 88 HB3 0.00 0.35 0.16 -0.04 1.64 2.11 1x5kA12 LEU 88 HG -0.01 -0.02 -0.03 -0.04 1.64 1.54 1x5kA12 LEU 88 HD13 -0.00 -0.04 -0.01 -0.04 0.93 0.84 1x5kA12 LEU 88 HD23 -0.01 0.01 -0.29 -0.04 0.89 0.56 1x5kA12 ASP 89 H 0.00 0.50 0.08 -0.55 8.40 8.43 1x5kA12 ASP 89 HA -0.02 0.08 0.31 -0.75 4.63 4.25 1x5kA12 ASP 89 HB2 -0.00 -0.04 0.01 -0.04 2.71 2.63 1x5kA12 ASP 89 HB3 0.00 0.08 -0.15 -0.04 2.70 2.60 1x5kA12 THR 90 H 0.04 0.07 -0.57 -0.55 8.28 7.27 1x5kA12 THR 90 HA -0.00 0.18 0.78 -0.75 4.39 4.58 1x5kA12 THR 90 HB 0.22 -0.03 -0.20 -0.04 4.32 4.27 1x5kA12 THR 90 HG23 -0.11 -0.02 -0.21 -0.04 1.22 0.85 1x5kA12 PRO 91 HA -0.07 0.04 0.34 -0.51 4.44 4.23 1x5kA12 PRO 91 HB2 -0.31 0.04 -0.07 -0.04 2.28 1.89 1x5kA12 PRO 91 HB3 -0.11 -0.02 -0.02 -0.04 2.02 1.83 1x5kA12 PRO 91 HG2 -0.13 0.05 0.13 -0.04 2.03 2.04 1x5kA12 PRO 91 HG3 -0.06 0.02 0.05 -0.04 2.03 2.00 1x5kA12 PRO 91 HD2 -0.07 0.12 0.20 -0.04 3.68 3.89 1x5kA12 PRO 91 HD3 -0.05 0.13 0.07 -0.04 3.65 3.76 1x5kA12 TYR 92 H 0.10 0.49 0.30 -0.55 8.29 8.62 1x5kA12 TYR 92 HA -0.41 0.16 0.84 -0.75 4.56 4.40 1x5kA12 TYR 92 HB2 -0.05 0.09 0.11 -0.04 3.06 3.17 1x5kA12 TYR 92 HB3 -0.75 -0.01 -0.14 -0.04 2.98 2.04 1x5kA12 TYR 92 HD2 -0.17 0.15 -0.21 -0.04 7.15 6.89 1x5kA12 TYR 92 HE2 -0.04 -0.03 -0.09 -0.04 6.85 6.66 1x5kA12 TYR 93 H -0.29 0.34 0.14 -0.55 8.29 7.93 1x5kA12 TYR 93 HA 0.10 0.35 0.84 -0.75 4.56 5.10 1x5kA12 TYR 93 HB2 -0.00 0.07 0.07 -0.04 3.06 3.15 1x5kA12 TYR 93 HB3 0.28 -0.04 -0.11 -0.04 2.98 3.07 1x5kA12 TYR 93 HD2 -0.08 0.15 -0.23 -0.04 7.15 6.95 1x5kA12 TYR 93 HE2 -0.05 0.10 -0.06 -0.04 6.85 6.80 1x5kA12 PHE 94 H 0.47 0.49 0.30 -0.55 8.34 9.04 1x5kA12 PHE 94 HA 0.45 0.28 1.05 -0.75 4.62 5.65 1x5kA12 PHE 94 HB2 0.18 -0.03 0.01 -0.04 3.15 3.27 1x5kA12 PHE 94 HB3 0.22 -0.04 0.04 -0.04 3.06 3.23 1x5kA12 PHE 94 HD2 0.18 0.08 -0.07 -0.04 7.28 7.43 1x5kA12 PHE 94 HE2 -0.02 0.04 -0.10 -0.04 7.38 7.26 1x5kA12 PHE 94 HZ -0.07 0.02 -0.13 -0.04 7.32 7.09 1x5kA12 LYS 95 H 0.47 0.20 0.23 -0.55 8.42 8.76 1x5kA12 LYS 95 HA 0.18 0.13 0.69 -0.75 4.32 4.57 1x5kA12 LYS 95 HB2 0.31 0.10 0.04 -0.04 1.87 2.27 1x5kA12 LYS 95 HB3 0.05 -0.02 -0.04 -0.04 1.79 1.73 1x5kA12 LYS 95 HG2 -0.04 0.14 -0.17 -0.04 1.46 1.35 1x5kA12 LYS 95 HG3 0.14 0.10 -0.29 -0.04 1.46 1.37 1x5kA12 LYS 95 HD2 -0.96 -0.02 -0.14 -0.04 1.69 0.53 1x5kA12 LYS 95 HD3 -0.47 -0.04 -0.07 -0.04 1.68 1.06 1x5kA12 LYS 95 HE2 -0.32 0.13 -0.03 -0.04 2.99 2.73 1x5kA12 LYS 95 HE3 -0.41 -0.06 -0.07 -0.04 2.99 2.41 1x5kA12 ILE 96 H 0.03 0.18 0.20 -0.55 8.25 8.11 1x5kA12 ILE 96 HA -0.19 0.30 1.09 -0.75 4.18 4.63 1x5kA12 ILE 96 HB -0.14 -0.04 0.05 -0.04 1.89 1.72 1x5kA12 ILE 96 HG12 -0.40 0.07 -0.14 -0.04 1.49 0.98 1x5kA12 ILE 96 HG13 -0.03 -0.15 -0.43 -0.04 1.21 0.56 1x5kA12 ILE 96 HG23 -0.93 0.02 -0.07 -0.04 0.93 -0.10 1x5kA12 ILE 96 HD13 0.11 0.01 -0.11 -0.04 0.88 0.85 1x5kA12 GLN 97 H -0.22 0.33 0.30 -0.55 8.47 8.33 1x5kA12 GLN 97 HA -0.03 0.13 0.68 -0.75 4.36 4.38 1x5kA12 GLN 97 HB2 -0.00 0.04 -0.05 -0.04 2.15 2.10 1x5kA12 GLN 97 HB3 0.18 0.00 -0.08 -0.04 2.02 2.08 1x5kA12 GLN 97 HG2 0.03 -0.12 -0.30 -0.04 2.40 1.97 1x5kA12 GLN 97 HG3 -0.01 0.00 0.05 -0.04 2.39 2.39 1x5kA12 GLN 97 HE21 0.07 -0.11 -0.15 -0.04 6.97 6.73 1x5kA12 GLN 97 HE22 -0.03 -0.00 -0.12 -0.04 7.69 7.49 1x5kA12 ALA 98 H 0.01 0.28 0.22 -0.55 8.40 8.36 1x5kA12 ALA 98 HA -0.18 0.20 1.10 -0.75 4.34 4.70 1x5kA12 ALA 98 HB3 0.00 0.01 0.08 -0.04 1.41 1.47 1x5kA12 ARG 99 H -0.34 0.52 0.38 -0.55 8.46 8.46 1x5kA12 ARG 99 HA -0.08 0.15 0.87 -0.75 4.34 4.52 1x5kA12 ARG 99 HB2 -0.05 0.14 -0.31 -0.04 1.90 1.64 1x5kA12 ARG 99 HB3 -0.05 -0.05 -0.27 -0.04 1.80 1.39 1x5kA12 ARG 99 HG2 -0.08 -0.03 -0.31 -0.04 1.67 1.20 1x5kA12 ARG 99 HG3 -0.10 -0.07 -0.32 -0.04 1.67 1.14 1x5kA12 ARG 99 HD2 -0.03 0.06 -0.33 -0.04 3.22 2.88 1x5kA12 ARG 99 HD3 -0.02 -0.01 -0.25 -0.04 3.22 2.89 1x5kA12 ASN 100 H -0.06 0.60 0.32 -0.55 8.53 8.84 1x5kA12 ASN 100 HA -0.07 0.06 1.02 -0.75 4.76 5.01 1x5kA12 ASN 100 HB2 -0.04 -0.05 0.21 -0.04 2.88 2.96 1x5kA12 ASN 100 HB3 -0.06 0.14 -0.01 -0.04 2.79 2.82 1x5kA12 ASN 100 HD21 -0.04 0.03 -0.16 -0.04 7.03 6.82 1x5kA12 ASN 100 HD22 -0.05 -0.03 -0.22 -0.04 7.74 7.40 1x5kA12 SER 101 H -0.03 0.19 0.12 -0.55 8.46 8.20 1x5kA12 SER 101 HA -0.01 0.07 0.28 -0.75 4.49 4.07 1x5kA12 SER 101 HB2 -0.00 -0.05 0.05 -0.04 3.95 3.90 1x5kA12 SER 101 HB3 0.01 0.05 0.04 -0.04 3.93 3.98 1x5kA12 LYS 102 H -0.03 -0.11 -0.64 -0.55 8.42 7.08 1x5kA12 LYS 102 HA -0.03 0.06 0.43 -0.75 4.32 4.03 1x5kA12 LYS 102 HB2 -0.05 -0.13 0.07 -0.04 1.87 1.72 1x5kA12 LYS 102 HB3 -0.05 0.05 -0.02 -0.04 1.79 1.72 1x5kA12 LYS 102 HG2 -0.04 -0.08 -0.06 -0.04 1.46 1.25 1x5kA12 LYS 102 HG3 -0.07 -0.06 -0.17 -0.04 1.46 1.12 1x5kA12 LYS 102 HD2 -0.04 0.06 -0.00 -0.04 1.69 1.66 1x5kA12 LYS 102 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.52 1x5kA12 LYS 102 HE2 -0.11 0.00 0.07 -0.04 2.99 2.92 1x5kA12 LYS 102 HE3 -0.13 0.05 -0.11 -0.04 2.99 2.76 1x5kA12 GLY 103 H -0.04 -0.01 0.10 -0.55 8.43 7.93 1x5kA12 GLY 103 HA2 -0.03 0.17 0.47 -0.51 4.01 4.11 1x5kA12 GLY 103 HA3 -0.03 0.02 0.34 -0.51 4.01 3.83 1x5kA12 MET 104 H -0.02 0.13 0.15 -0.55 8.47 8.19 1x5kA12 MET 104 HA -0.04 0.12 0.96 -0.75 4.52 4.81 1x5kA12 MET 104 HB2 -0.01 0.06 -0.03 -0.04 2.15 2.13 1x5kA12 MET 104 HB3 0.00 0.04 -0.01 -0.04 2.03 2.02 1x5kA12 MET 104 HG2 0.03 0.03 -0.12 -0.04 2.63 2.53 1x5kA12 MET 104 HG3 -0.01 -0.04 -0.23 -0.04 2.56 2.24 1x5kA12 MET 104 HE3 0.02 0.01 -0.05 -0.04 2.10 2.04 1x5kA12 GLY 105 H -0.03 0.37 0.25 -0.55 8.43 8.48 1x5kA12 GLY 105 HA2 -0.03 0.07 0.78 -0.51 4.01 4.31 1x5kA12 GLY 105 HA3 -0.03 0.34 0.49 -0.51 4.01 4.30 1x5kA12 PRO 106 HA -0.07 0.00 0.43 -0.51 4.44 4.30 1x5kA12 PRO 106 HB2 -0.04 0.11 -0.06 -0.04 2.28 2.24 1x5kA12 PRO 106 HB3 -0.04 -0.01 0.06 -0.04 2.02 1.99 1x5kA12 PRO 106 HG2 -0.02 -0.02 -0.41 -0.04 2.03 1.53 1x5kA12 PRO 106 HG3 -0.02 0.17 -0.45 -0.04 2.03 1.69 1x5kA12 PRO 106 HD2 -0.02 0.33 0.19 -0.04 3.68 4.13 1x5kA12 PRO 106 HD3 -0.03 0.04 0.19 -0.04 3.65 3.81 1x5kA12 MET 107 H -0.11 0.05 0.17 -0.55 8.47 8.04 1x5kA12 MET 107 HA -0.11 0.18 0.76 -0.75 4.52 4.60 1x5kA12 MET 107 HB2 -0.22 -0.03 0.06 -0.04 2.15 1.92 1x5kA12 MET 107 HB3 -0.28 0.04 0.08 -0.04 2.03 1.83 1x5kA12 MET 107 HG2 -0.26 0.07 -0.10 -0.04 2.63 2.30 1x5kA12 MET 107 HG3 -0.21 -0.05 0.04 -0.04 2.56 2.30 1x5kA12 MET 107 HE3 -0.41 0.01 -0.09 -0.04 2.10 1.56 1x5kA12 SER 108 H -0.08 0.25 0.27 -0.55 8.46 8.35 1x5kA12 SER 108 HA -0.04 0.13 0.75 -0.75 4.49 4.58 1x5kA12 SER 108 HB2 -0.01 0.03 0.15 -0.04 3.95 4.08 1x5kA12 SER 108 HB3 -0.01 -0.02 0.27 -0.04 3.93 4.12 1x5kA12 GLU 109 H 0.00 0.07 0.16 -0.55 8.60 8.29 1x5kA12 GLU 109 HA -0.03 0.08 0.50 -0.75 4.29 4.08 1x5kA12 GLU 109 HB2 0.04 -0.01 0.05 -0.04 2.09 2.13 1x5kA12 GLU 109 HB3 0.03 0.03 0.06 -0.04 1.99 2.08 1x5kA12 GLU 109 HG2 -0.01 0.01 0.05 -0.04 2.34 2.36 1x5kA12 GLU 109 HG3 -0.01 -0.03 0.08 -0.04 2.34 2.35 1x5kA12 ALA 110 H 0.03 0.07 0.16 -0.55 8.40 8.10 1x5kA12 ALA 110 HA 0.21 0.34 0.58 -0.75 4.34 4.72 1x5kA12 ALA 110 HB3 0.22 -0.01 0.07 -0.04 1.41 1.64 1x5kA12 VAL 111 H 0.31 0.70 0.34 -0.55 8.24 9.05 1x5kA12 VAL 111 HA 0.22 0.04 0.59 -0.75 4.13 4.22 1x5kA12 VAL 111 HB 0.36 -0.08 0.12 -0.04 2.12 2.48 1x5kA12 VAL 111 HG13 0.22 0.00 -0.21 -0.04 0.97 0.94 1x5kA12 VAL 111 HG23 0.16 0.03 -0.08 -0.04 0.95 1.02 1x5kA12 GLN 112 H 0.23 0.17 0.18 -0.55 8.47 8.50 1x5kA12 GLN 112 HA 0.12 0.19 0.58 -0.75 4.36 4.50 1x5kA12 GLN 112 HB2 0.28 0.03 0.01 -0.04 2.15 2.43 1x5kA12 GLN 112 HB3 0.15 -0.03 0.16 -0.04 2.02 2.25 1x5kA12 GLN 112 HG2 0.03 -0.05 -0.25 -0.04 2.40 2.09 1x5kA12 GLN 112 HG3 -0.13 0.04 -0.18 -0.04 2.39 2.07 1x5kA12 GLN 112 HE21 -0.01 0.04 -0.11 -0.04 6.97 6.85 1x5kA12 GLN 112 HE22 0.17 -0.03 -0.05 -0.04 7.69 7.74 1x5kA12 PHE 113 H 0.24 0.62 0.22 -0.55 8.34 8.87 1x5kA12 PHE 113 HA 0.08 0.08 0.85 -0.75 4.62 4.87 1x5kA12 PHE 113 HB2 0.12 0.00 -0.15 -0.04 3.15 3.09 1x5kA12 PHE 113 HB3 0.35 0.05 0.02 -0.04 3.06 3.44 1x5kA12 PHE 113 HD2 0.12 -0.04 -0.16 -0.04 7.28 7.16 1x5kA12 PHE 113 HE2 0.01 -0.07 -0.12 -0.04 7.38 7.15 1x5kA12 PHE 113 HZ -0.02 -0.11 -0.10 -0.04 7.32 7.05 1x5kA12 ARG 114 H -0.39 0.13 0.07 -0.55 8.46 7.71 1x5kA12 ARG 114 HA -0.12 0.00 0.43 -0.75 4.34 3.89 1x5kA12 ARG 114 HB2 -0.17 -0.03 0.04 -0.04 1.90 1.70 1x5kA12 ARG 114 HB3 -0.27 0.02 -0.04 -0.04 1.80 1.47 1x5kA12 ARG 114 HG2 -0.10 0.13 -0.14 -0.04 1.67 1.52 1x5kA12 ARG 114 HG3 -0.08 -0.05 -0.19 -0.04 1.67 1.31 1x5kA12 ARG 114 HD2 -0.05 0.02 -0.09 -0.04 3.22 3.05 1x5kA12 ARG 114 HD3 -0.07 -0.02 -0.06 -0.04 3.22 3.03 1x5kA12 THR 115 H -0.02 0.14 0.04 -0.55 8.28 7.89 1x5kA12 THR 115 HA 0.15 0.17 0.49 -0.75 4.39 4.45 1x5kA12 THR 115 HB 0.03 -0.01 0.06 -0.04 4.32 4.36 1x5kA12 THR 115 HG23 0.09 0.02 0.03 -0.04 1.22 1.33 1x5kA12 PRO 116 HA -0.03 0.09 0.39 -0.51 4.44 4.38 1x5kA12 PRO 116 HB2 0.02 -0.02 0.20 -0.04 2.28 2.43 1x5kA12 PRO 116 HB3 0.04 0.04 0.15 -0.04 2.02 2.21 1x5kA12 PRO 116 HG2 0.03 -0.13 -0.08 -0.04 2.03 1.81 1x5kA12 PRO 116 HG3 0.08 0.12 0.14 -0.04 2.03 2.33 1x5kA12 PRO 116 HD2 0.10 0.14 0.08 -0.04 3.68 3.97 1x5kA12 PRO 116 HD3 0.23 0.19 0.18 -0.04 3.65 4.20 1x5kA12 LYS 117 H -0.00 0.24 0.22 -0.55 8.42 8.33 1x5kA12 LYS 117 HA -0.00 0.16 0.79 -0.75 4.32 4.51 1x5kA12 LYS 117 HB2 -0.01 0.02 0.04 -0.04 1.87 1.88 1x5kA12 LYS 117 HB3 -0.01 -0.03 0.06 -0.04 1.79 1.77 1x5kA12 LYS 117 HG2 -0.01 0.16 -0.53 -0.04 1.46 1.03 1x5kA12 LYS 117 HG3 -0.01 0.02 -0.08 -0.04 1.46 1.35 1x5kA12 LYS 117 HD2 -0.01 0.03 -0.01 -0.04 1.69 1.66 1x5kA12 LYS 117 HD3 -0.01 -0.02 0.00 -0.04 1.68 1.61 1x5kA12 LYS 117 HE2 -0.00 -0.12 0.14 -0.04 2.99 2.97 1x5kA12 LYS 117 HE3 -0.00 0.04 0.09 -0.04 2.99 3.08 1x5kA12 ALA 118 H -0.00 0.17 0.08 -0.55 8.40 8.10 1x5kA12 ALA 118 HA -0.00 0.19 0.58 -0.75 4.34 4.36 1x5kA12 ALA 118 HB3 -0.00 0.01 0.17 -0.04 1.41 1.54 1x5kA12 SER 119 H -0.00 0.33 -0.77 -0.55 8.46 7.47 1x5kA12 SER 119 HA -0.00 0.15 0.93 -0.75 4.49 4.82 1x5kA12 SER 119 HB2 -0.00 -0.01 -0.05 -0.04 3.95 3.84 1x5kA12 SER 119 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1x5kA12 GLY 120 H -0.00 0.24 0.10 -0.55 8.43 8.22 1x5kA12 GLY 120 HA2 -0.00 -0.02 0.31 -0.51 4.01 3.78 1x5kA12 GLY 120 HA3 -0.00 0.16 0.58 -0.51 4.01 4.23 1x5kA12 PRO 121 HA -0.00 0.08 0.40 -0.51 4.44 4.41 1x5kA12 PRO 121 HB2 -0.00 -0.07 -0.04 -0.04 2.28 2.12 1x5kA12 PRO 121 HB3 -0.00 0.05 0.07 -0.04 2.02 2.10 1x5kA12 PRO 121 HG2 -0.00 0.01 -0.15 -0.04 2.03 1.85 1x5kA12 PRO 121 HG3 -0.00 0.05 -0.01 -0.04 2.03 2.02 1x5kA12 PRO 121 HD2 -0.00 0.14 0.16 -0.04 3.68 3.94 1x5kA12 PRO 121 HD3 -0.00 0.11 0.13 -0.04 3.65 3.85 1x5kA12 SER 122 H -0.00 0.07 0.12 -0.55 8.46 8.10 1x5kA12 SER 122 HA -0.01 0.21 0.61 -0.75 4.49 4.55 1x5kA12 SER 122 HB2 -0.01 0.03 0.03 -0.04 3.95 3.97 1x5kA12 SER 122 HB3 -0.00 0.02 0.11 -0.04 3.93 4.01 1x5kA12 SER 123 H -0.00 0.10 0.02 -0.55 8.46 8.02 1x5kA12 SER 123 HA -0.01 0.10 0.58 -0.75 4.49 4.41 1x5kA12 SER 123 HB2 -0.01 0.01 0.01 -0.04 3.95 3.93 1x5kA12 SER 123 HB3 -0.01 0.07 -0.25 -0.04 3.93 3.70 1x5kA12 GLY 124 H -0.01 0.16 -0.04 -0.55 8.43 8.00 1x5kA12 GLY 124 HA2 -0.00 0.21 0.61 -0.51 4.01 4.31 1x5kA12 GLY 124 HA3 -0.00 0.06 0.15 -0.51 4.01 3.71