============================================================================= 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 -32.204 5.061 -6.690 -99.200 -91.000 PHE 14 1.000 -28.202 -6.488 -4.125 -99.200 -91.000 TRP 41 1.040 -5.649 4.529 -3.020 -99.200 -91.000 TRP6 41 1.020 -4.061 4.307 -1.289 -99.200 -91.000 TYR 54 0.840 -9.615 2.924 -0.380 -99.200 -91.000 TYR 57 0.840 -3.014 -6.836 -0.774 -99.200 -91.000 TYR 58 0.840 5.474 -3.731 2.066 -99.200 -91.000 HIS 67 0.900 2.285 -17.411 0.090 -99.200 -91.000 TRP 69 1.040 3.145 -9.990 -3.685 -99.200 -91.000 TRP6 69 1.020 3.384 -7.935 -4.818 -99.200 -91.000 HIS 81 0.900 -0.428 2.420 4.562 -99.200 -91.000 TYR 92 0.840 11.244 -3.150 -1.498 -99.200 -91.000 TYR 93 0.840 8.332 -5.574 -8.633 -99.200 -91.000 PHE 94 1.000 5.654 0.101 -2.917 -99.200 -91.000 PHE 113 1.000 9.012 4.835 -5.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x5kA20 GLY 1 HA2 0.00 -0.02 0.16 -0.51 4.01 3.64 1x5kA20 GLY 1 HA3 0.00 -0.11 0.20 -0.51 4.01 3.60 1x5kA20 SER 2 H 0.00 0.10 0.02 -0.55 8.46 8.05 1x5kA20 SER 2 HA 0.01 0.18 0.80 -0.75 4.49 4.72 1x5kA20 SER 2 HB2 0.00 -0.02 0.21 -0.04 3.95 4.10 1x5kA20 SER 2 HB3 0.01 -0.00 0.06 -0.04 3.93 3.95 1x5kA20 SER 3 H 0.01 0.47 0.05 -0.55 8.46 8.44 1x5kA20 SER 3 HA 0.01 -0.00 0.49 -0.75 4.49 4.23 1x5kA20 SER 3 HB2 0.00 0.11 -0.16 -0.04 3.95 3.86 1x5kA20 SER 3 HB3 0.01 0.05 -0.16 -0.04 3.93 3.79 1x5kA20 GLY 4 H 0.01 0.07 0.09 -0.55 8.43 8.06 1x5kA20 GLY 4 HA2 0.01 -0.01 0.40 -0.51 4.01 3.89 1x5kA20 GLY 4 HA3 0.01 0.23 0.89 -0.51 4.01 4.64 1x5kA20 SER 5 H 0.01 0.22 0.24 -0.55 8.46 8.39 1x5kA20 SER 5 HA 0.03 0.14 0.42 -0.75 4.49 4.33 1x5kA20 SER 5 HB2 0.03 -0.01 0.14 -0.04 3.95 4.07 1x5kA20 SER 5 HB3 0.03 0.28 -0.11 -0.04 3.93 4.09 1x5kA20 SER 6 H 0.02 0.26 0.08 -0.55 8.46 8.28 1x5kA20 SER 6 HA -0.00 0.18 0.88 -0.75 4.49 4.79 1x5kA20 SER 6 HB2 -0.01 -0.02 0.18 -0.04 3.95 4.07 1x5kA20 SER 6 HB3 0.01 0.00 -0.05 -0.04 3.93 3.85 1x5kA20 GLY 7 H -0.01 0.09 -0.12 -0.55 8.43 7.85 1x5kA20 GLY 7 HA2 -0.02 0.05 0.29 -0.51 4.01 3.81 1x5kA20 GLY 7 HA3 -0.03 0.07 0.47 -0.51 4.01 4.00 1x5kA20 THR 8 H -0.06 0.15 0.11 -0.55 8.28 7.93 1x5kA20 THR 8 HA -0.15 0.19 0.77 -0.75 4.39 4.44 1x5kA20 THR 8 HB -0.07 0.01 0.19 -0.04 4.32 4.41 1x5kA20 THR 8 HG23 -0.03 0.01 -0.05 -0.04 1.22 1.10 1x5kA20 ALA 9 H -0.26 0.38 -0.49 -0.55 8.40 7.49 1x5kA20 ALA 9 HA -0.19 0.01 0.63 -0.75 4.34 4.04 1x5kA20 ALA 9 HB3 -0.07 0.02 -0.09 -0.04 1.41 1.23 1x5kA20 HIS 10 H -0.11 0.03 0.08 -0.55 8.41 7.87 1x5kA20 HIS 10 HA -0.01 0.25 0.95 -0.75 4.63 5.06 1x5kA20 HIS 10 HB2 -0.04 -0.13 0.10 -0.04 3.26 3.15 1x5kA20 HIS 10 HB3 -0.03 0.08 -0.05 -0.04 3.20 3.15 1x5kA20 HIS 10 HD2 -0.01 0.05 -0.07 -0.04 6.97 6.90 1x5kA20 HIS 10 HE1 -0.01 0.02 -0.06 -0.04 7.75 7.65 1x5kA20 GLY 11 H 0.07 -0.01 0.13 -0.55 8.43 8.07 1x5kA20 GLY 11 HA2 0.01 0.00 0.32 -0.51 4.01 3.83 1x5kA20 GLY 11 HA3 0.02 0.25 0.85 -0.51 4.01 4.63 1x5kA20 THR 12 H -0.02 0.10 0.12 -0.55 8.28 7.93 1x5kA20 THR 12 HA -0.21 0.22 0.99 -0.75 4.39 4.63 1x5kA20 THR 12 HB -0.26 0.13 0.07 -0.04 4.32 4.22 1x5kA20 THR 12 HG23 -0.13 0.00 -0.17 -0.04 1.22 0.87 1x5kA20 THR 13 H -0.07 0.26 0.08 -0.55 8.28 7.99 1x5kA20 THR 13 HA 0.00 0.20 0.85 -0.75 4.39 4.69 1x5kA20 THR 13 HB 0.08 0.02 0.18 -0.04 4.32 4.56 1x5kA20 THR 13 HG23 0.03 -0.00 -0.10 -0.04 1.22 1.11 1x5kA20 PHE 14 H -0.30 0.15 -0.12 -0.55 8.34 7.52 1x5kA20 PHE 14 HA 0.00 0.10 0.59 -0.75 4.62 4.55 1x5kA20 PHE 14 HB2 -0.00 0.05 0.11 -0.04 3.15 3.27 1x5kA20 PHE 14 HB3 0.00 0.06 -0.21 -0.04 3.06 2.86 1x5kA20 PHE 14 HD2 -0.00 0.13 -0.25 -0.04 7.28 7.12 1x5kA20 PHE 14 HE2 -0.00 0.02 -0.07 -0.04 7.38 7.29 1x5kA20 PHE 14 HZ -0.00 0.01 -0.03 -0.04 7.32 7.25 1x5kA20 GLU 15 H 0.18 0.12 0.13 -0.55 8.60 8.49 1x5kA20 GLU 15 HA -0.03 0.24 0.87 -0.75 4.29 4.62 1x5kA20 GLU 15 HB2 0.02 -0.03 -0.00 -0.04 2.09 2.04 1x5kA20 GLU 15 HB3 0.05 -0.04 -0.03 -0.04 1.99 1.93 1x5kA20 GLU 15 HG2 0.01 0.11 0.12 -0.04 2.34 2.54 1x5kA20 GLU 15 HG3 -0.02 0.09 0.15 -0.04 2.34 2.52 1x5kA20 LEU 16 H 0.04 0.50 0.18 -0.55 8.37 8.54 1x5kA20 LEU 16 HA 0.09 0.05 0.80 -0.75 4.35 4.52 1x5kA20 LEU 16 HB2 0.06 0.03 0.16 -0.04 1.64 1.85 1x5kA20 LEU 16 HB3 0.07 0.02 0.05 -0.04 1.64 1.74 1x5kA20 LEU 16 HG 0.27 -0.08 -0.62 -0.04 1.64 1.18 1x5kA20 LEU 16 HD13 0.16 -0.01 -0.05 -0.04 0.93 0.99 1x5kA20 LEU 16 HD23 0.20 -0.02 0.02 -0.04 0.89 1.05 1x5kA20 VAL 17 H 0.03 0.08 0.03 -0.55 8.24 7.83 1x5kA20 VAL 17 HA -0.00 0.00 0.25 -0.75 4.13 3.62 1x5kA20 VAL 17 HB -0.01 0.26 -0.18 -0.04 2.12 2.15 1x5kA20 VAL 17 HG13 0.00 -0.05 -0.05 -0.04 0.97 0.83 1x5kA20 VAL 17 HG23 0.00 -0.03 -0.12 -0.04 0.95 0.76 1x5kA20 PRO 18 HA 0.00 -0.03 0.45 -0.51 4.44 4.35 1x5kA20 PRO 18 HB2 -0.00 0.14 0.16 -0.04 2.28 2.53 1x5kA20 PRO 18 HB3 -0.01 -0.05 0.06 -0.04 2.02 1.99 1x5kA20 PRO 18 HG2 -0.02 0.16 0.07 -0.04 2.03 2.19 1x5kA20 PRO 18 HG3 -0.05 -0.05 -0.23 -0.04 2.03 1.67 1x5kA20 PRO 18 HD2 -0.02 0.17 -0.01 -0.04 3.68 3.78 1x5kA20 PRO 18 HD3 -0.02 0.07 0.02 -0.04 3.65 3.68 1x5kA20 THR 19 H 0.00 0.25 0.23 -0.55 8.28 8.22 1x5kA20 THR 19 HA -0.01 0.13 0.53 -0.75 4.39 4.29 1x5kA20 THR 19 HB -0.00 0.05 0.07 -0.04 4.32 4.40 1x5kA20 THR 19 HG23 0.00 -0.02 0.00 -0.04 1.22 1.16 1x5kA20 SER 20 H 0.00 0.07 -0.79 -0.55 8.46 7.19 1x5kA20 SER 20 HA -0.00 0.21 0.89 -0.75 4.49 4.84 1x5kA20 SER 20 HB2 0.01 0.00 -0.08 -0.04 3.95 3.84 1x5kA20 SER 20 HB3 0.01 -0.17 0.02 -0.04 3.93 3.76 1x5kA20 PRO 21 HA -0.00 0.14 0.37 -0.51 4.44 4.44 1x5kA20 PRO 21 HB2 0.01 0.09 0.03 -0.04 2.28 2.37 1x5kA20 PRO 21 HB3 -0.01 0.05 -0.04 -0.04 2.02 1.97 1x5kA20 PRO 21 HG2 0.01 0.03 0.08 -0.04 2.03 2.11 1x5kA20 PRO 21 HG3 -0.00 0.01 0.09 -0.04 2.03 2.08 1x5kA20 PRO 21 HD2 0.01 0.03 0.24 -0.04 3.68 3.92 1x5kA20 PRO 21 HD3 -0.01 0.16 0.16 -0.04 3.65 3.92 1x5kA20 PRO 22 HA 0.11 0.08 0.43 -0.51 4.44 4.55 1x5kA20 PRO 22 HB2 0.10 0.06 0.12 -0.04 2.28 2.53 1x5kA20 PRO 22 HB3 0.10 0.02 0.08 -0.04 2.02 2.17 1x5kA20 PRO 22 HG2 -0.01 -0.04 0.01 -0.04 2.03 1.95 1x5kA20 PRO 22 HG3 -0.10 0.04 -0.07 -0.04 2.03 1.85 1x5kA20 PRO 22 HD2 -0.01 0.03 0.18 -0.04 3.68 3.84 1x5kA20 PRO 22 HD3 -0.00 0.17 0.18 -0.04 3.65 3.96 1x5kA20 LYS 23 H 0.16 0.54 0.22 -0.55 8.42 8.79 1x5kA20 LYS 23 HA 0.08 0.15 0.76 -0.75 4.32 4.56 1x5kA20 LYS 23 HB2 0.08 0.05 -0.12 -0.04 1.87 1.84 1x5kA20 LYS 23 HB3 0.06 -0.07 0.11 -0.04 1.79 1.85 1x5kA20 LYS 23 HG2 0.06 0.19 -0.36 -0.04 1.46 1.31 1x5kA20 LYS 23 HG3 0.08 -0.02 -0.40 -0.04 1.46 1.09 1x5kA20 LYS 23 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1x5kA20 LYS 23 HD3 0.05 -0.14 -0.01 -0.04 1.68 1.53 1x5kA20 LYS 23 HE2 0.06 0.06 -0.00 -0.04 2.99 3.07 1x5kA20 LYS 23 HE3 0.06 0.02 -0.17 -0.04 2.99 2.86 1x5kA20 ASP 24 H 0.07 0.16 0.12 -0.55 8.40 8.21 1x5kA20 ASP 24 HA 0.07 0.04 0.27 -0.75 4.63 4.26 1x5kA20 ASP 24 HB2 0.08 0.04 -0.35 -0.04 2.71 2.44 1x5kA20 ASP 24 HB3 0.05 0.02 0.13 -0.04 2.70 2.86 1x5kA20 VAL 25 H 0.10 -0.03 -0.43 -0.55 8.24 7.33 1x5kA20 VAL 25 HA 0.22 0.24 0.63 -0.75 4.13 4.46 1x5kA20 VAL 25 HB 0.09 -0.07 0.10 -0.04 2.12 2.21 1x5kA20 VAL 25 HG13 0.09 0.02 -0.11 -0.04 0.97 0.93 1x5kA20 VAL 25 HG23 0.08 0.02 -0.11 -0.04 0.95 0.89 1x5kA20 THR 26 H 0.15 0.76 0.43 -0.55 8.28 9.07 1x5kA20 THR 26 HA 0.08 0.14 0.92 -0.75 4.39 4.78 1x5kA20 THR 26 HB 0.04 -0.04 -0.01 -0.04 4.32 4.27 1x5kA20 THR 26 HG23 0.05 0.03 -0.21 -0.04 1.22 1.05 1x5kA20 VAL 27 H 0.06 0.19 0.12 -0.55 8.24 8.05 1x5kA20 VAL 27 HA -0.17 0.15 1.05 -0.75 4.13 4.41 1x5kA20 VAL 27 HB -0.08 -0.02 0.09 -0.04 2.12 2.08 1x5kA20 VAL 27 HG13 -1.16 0.01 -0.16 -0.04 0.97 -0.38 1x5kA20 VAL 27 HG23 -0.05 -0.02 -0.31 -0.04 0.95 0.53 1x5kA20 VAL 28 H -0.16 0.63 0.30 -0.55 8.24 8.46 1x5kA20 VAL 28 HA 0.05 0.18 0.96 -0.75 4.13 4.56 1x5kA20 VAL 28 HB -0.00 -0.03 0.19 -0.04 2.12 2.23 1x5kA20 VAL 28 HG13 0.01 0.01 -0.11 -0.04 0.97 0.83 1x5kA20 VAL 28 HG23 -0.06 -0.01 0.01 -0.04 0.95 0.84 1x5kA20 SER 29 H 0.04 0.10 0.20 -0.55 8.46 8.26 1x5kA20 SER 29 HA -0.05 0.17 1.04 -0.75 4.49 4.89 1x5kA20 SER 29 HB2 0.18 0.03 0.09 -0.04 3.95 4.21 1x5kA20 SER 29 HB3 0.07 -0.08 0.11 -0.04 3.93 3.99 1x5kA20 LYS 30 H -0.03 0.69 0.32 -0.55 8.42 8.85 1x5kA20 LYS 30 HA -0.04 0.06 0.59 -0.75 4.32 4.17 1x5kA20 LYS 30 HB2 -0.05 -0.06 -0.21 -0.04 1.87 1.51 1x5kA20 LYS 30 HB3 -0.03 0.36 0.10 -0.04 1.79 2.17 1x5kA20 LYS 30 HG2 -0.03 -0.06 -0.12 -0.04 1.46 1.21 1x5kA20 LYS 30 HG3 -0.03 -0.01 -0.12 -0.04 1.46 1.26 1x5kA20 LYS 30 HD2 -0.04 -0.00 -0.03 -0.04 1.69 1.57 1x5kA20 LYS 30 HD3 -0.05 0.00 -0.13 -0.04 1.68 1.45 1x5kA20 LYS 30 HE2 -0.04 0.00 -0.06 -0.04 2.99 2.85 1x5kA20 LYS 30 HE3 -0.03 -0.02 -0.06 -0.04 2.99 2.83 1x5kA20 GLU 31 H -0.02 0.14 0.10 -0.55 8.60 8.27 1x5kA20 GLU 31 HA -0.01 0.11 0.53 -0.75 4.29 4.17 1x5kA20 GLU 31 HB2 -0.02 0.03 0.11 -0.04 2.09 2.17 1x5kA20 GLU 31 HB3 -0.02 -0.02 0.21 -0.04 1.99 2.12 1x5kA20 GLU 31 HG2 -0.01 -0.01 -0.09 -0.04 2.34 2.18 1x5kA20 GLU 31 HG3 -0.01 0.03 -0.01 -0.04 2.34 2.31 1x5kA20 GLY 32 H -0.01 0.31 0.09 -0.55 8.43 8.27 1x5kA20 GLY 32 HA2 -0.01 0.03 0.34 -0.51 4.01 3.85 1x5kA20 GLY 32 HA3 -0.01 0.18 0.82 -0.51 4.01 4.49 1x5kA20 LYS 33 H -0.02 0.15 -0.63 -0.55 8.42 7.36 1x5kA20 LYS 33 HA -0.02 0.21 0.86 -0.75 4.32 4.62 1x5kA20 LYS 33 HB2 -0.02 0.04 -0.07 -0.04 1.87 1.78 1x5kA20 LYS 33 HB3 -0.03 0.00 0.03 -0.04 1.79 1.75 1x5kA20 LYS 33 HG2 -0.03 0.01 -0.07 -0.04 1.46 1.33 1x5kA20 LYS 33 HG3 -0.03 -0.25 -0.25 -0.04 1.46 0.88 1x5kA20 LYS 33 HD2 -0.02 -0.05 0.03 -0.04 1.69 1.61 1x5kA20 LYS 33 HD3 -0.02 0.08 -0.00 -0.04 1.68 1.70 1x5kA20 LYS 33 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.88 1x5kA20 LYS 33 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1x5kA20 PRO 34 HA 0.01 0.16 0.43 -0.51 4.44 4.53 1x5kA20 PRO 34 HB2 -0.00 0.02 -0.25 -0.04 2.28 2.00 1x5kA20 PRO 34 HB3 -0.00 0.13 -0.06 -0.04 2.02 2.05 1x5kA20 PRO 34 HG2 -0.01 -0.10 0.05 -0.04 2.03 1.92 1x5kA20 PRO 34 HG3 -0.01 0.07 -0.05 -0.04 2.03 2.00 1x5kA20 PRO 34 HD2 -0.01 0.04 0.25 -0.04 3.68 3.92 1x5kA20 PRO 34 HD3 -0.01 0.37 0.10 -0.04 3.65 4.07 1x5kA20 LYS 35 H -0.02 0.12 -0.06 -0.55 8.42 7.91 1x5kA20 LYS 35 HA -0.05 0.12 0.17 -0.75 4.32 3.81 1x5kA20 LYS 35 HB2 -0.03 -0.03 0.04 -0.04 1.87 1.81 1x5kA20 LYS 35 HB3 -0.05 -0.26 0.04 -0.04 1.79 1.48 1x5kA20 LYS 35 HG2 -0.04 0.24 -0.07 -0.04 1.46 1.54 1x5kA20 LYS 35 HG3 -0.03 -0.05 -0.03 -0.04 1.46 1.31 1x5kA20 LYS 35 HD2 -0.02 -0.08 0.03 -0.04 1.69 1.58 1x5kA20 LYS 35 HD3 -0.02 0.07 0.02 -0.04 1.68 1.71 1x5kA20 LYS 35 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1x5kA20 LYS 35 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1x5kA20 THR 36 H -0.04 -0.01 -1.05 -0.55 8.28 6.64 1x5kA20 THR 36 HA -0.08 0.43 0.99 -0.75 4.39 4.98 1x5kA20 THR 36 HB -0.05 0.05 -0.00 -0.04 4.32 4.28 1x5kA20 THR 36 HG23 -0.07 0.00 -0.27 -0.04 1.22 0.84 1x5kA20 ILE 37 H -0.13 0.53 0.32 -0.55 8.25 8.43 1x5kA20 ILE 37 HA -0.12 -0.00 0.97 -0.75 4.18 4.27 1x5kA20 ILE 37 HB -0.43 0.25 0.08 -0.04 1.89 1.75 1x5kA20 ILE 37 HG12 -0.22 0.06 -0.01 -0.04 1.49 1.28 1x5kA20 ILE 37 HG13 -0.30 -0.14 -0.11 -0.04 1.21 0.62 1x5kA20 ILE 37 HG23 -0.07 0.04 -0.24 -0.04 0.93 0.62 1x5kA20 ILE 37 HD13 -0.83 -0.00 -0.16 -0.04 0.88 -0.15 1x5kA20 ILE 38 H -0.18 0.66 0.11 -0.55 8.25 8.29 1x5kA20 ILE 38 HA -0.11 0.35 1.16 -0.75 4.18 4.82 1x5kA20 ILE 38 HB -0.09 -0.03 -0.01 -0.04 1.89 1.71 1x5kA20 ILE 38 HG12 -0.07 -0.03 -0.15 -0.04 1.49 1.20 1x5kA20 ILE 38 HG13 -0.09 0.06 -0.27 -0.04 1.21 0.87 1x5kA20 ILE 38 HG23 -0.08 0.02 -0.17 -0.04 0.93 0.66 1x5kA20 ILE 38 HD13 -0.07 -0.01 -0.42 -0.04 0.88 0.34 1x5kA20 VAL 39 H -0.02 0.52 0.27 -0.55 8.24 8.46 1x5kA20 VAL 39 HA -0.07 0.13 1.02 -0.75 4.13 4.46 1x5kA20 VAL 39 HB 0.24 -0.08 0.14 -0.04 2.12 2.37 1x5kA20 VAL 39 HG13 0.17 0.03 -0.16 -0.04 0.97 0.96 1x5kA20 VAL 39 HG23 -0.40 -0.02 -0.13 -0.04 0.95 0.36 1x5kA20 ASN 40 H 0.07 0.53 0.40 -0.55 8.53 8.98 1x5kA20 ASN 40 HA -0.23 0.24 1.07 -0.75 4.76 5.08 1x5kA20 ASN 40 HB2 -0.02 -0.01 0.05 -0.04 2.88 2.86 1x5kA20 ASN 40 HB3 -0.15 -0.01 0.12 -0.04 2.79 2.71 1x5kA20 ASN 40 HD21 -0.11 0.01 -0.05 -0.04 7.03 6.84 1x5kA20 ASN 40 HD22 -0.07 -0.02 -0.10 -0.04 7.74 7.50 1x5kA20 TRP 41 H -0.43 0.31 0.33 -0.55 7.97 7.63 1x5kA20 TRP 41 HA -0.02 0.34 0.41 -0.75 4.62 4.59 1x5kA20 TRP 41 HB2 -0.01 -0.03 0.13 -0.04 3.23 3.29 1x5kA20 TRP 41 HB3 -0.02 0.11 -0.10 -0.04 3.23 3.18 1x5kA20 TRP 41 HD1 -0.08 0.02 -0.32 -0.04 7.22 6.80 1x5kA20 TRP 41 HE1 -1.20 0.00 -0.14 -0.04 10.20 8.82 1x5kA20 TRP 41 HE3 -0.06 -0.07 -0.68 -0.04 7.59 6.74 1x5kA20 TRP 41 HZ2 -0.34 0.11 -0.19 -0.04 7.44 6.99 1x5kA20 TRP 41 HZ3 -0.02 -0.03 -0.10 -0.04 7.13 6.94 1x5kA20 TRP 41 HH2 -0.05 -0.03 -0.46 -0.04 7.19 6.61 1x5kA20 GLN 42 H 0.32 0.52 0.23 -0.55 8.47 8.99 1x5kA20 GLN 42 HA -0.04 0.17 0.82 -0.75 4.36 4.56 1x5kA20 GLN 42 HB2 0.08 -0.10 -0.17 -0.04 2.15 1.92 1x5kA20 GLN 42 HB3 0.05 0.09 -0.00 -0.04 2.02 2.12 1x5kA20 GLN 42 HG2 -0.04 0.04 -0.45 -0.04 2.40 1.91 1x5kA20 GLN 42 HG3 0.00 -0.07 -0.10 -0.04 2.39 2.18 1x5kA20 GLN 42 HE21 0.00 0.00 0.01 -0.04 6.97 6.95 1x5kA20 GLN 42 HE22 -0.03 -0.04 0.04 -0.04 7.69 7.62 1x5kA20 PRO 43 HA 0.32 0.07 0.46 -0.51 4.44 4.78 1x5kA20 PRO 43 HB2 0.13 0.13 -0.02 -0.04 2.28 2.48 1x5kA20 PRO 43 HB3 0.28 0.01 0.08 -0.04 2.02 2.34 1x5kA20 PRO 43 HG2 0.08 0.03 0.06 -0.04 2.03 2.15 1x5kA20 PRO 43 HG3 0.10 0.03 0.06 -0.04 2.03 2.17 1x5kA20 PRO 43 HD2 0.04 0.07 0.21 -0.04 3.68 3.96 1x5kA20 PRO 43 HD3 0.04 0.16 0.15 -0.04 3.65 3.96 1x5kA20 PRO 44 HA 0.07 0.09 0.37 -0.51 4.44 4.45 1x5kA20 PRO 44 HB2 0.04 -0.21 -0.03 -0.04 2.28 2.04 1x5kA20 PRO 44 HB3 0.06 0.45 -0.01 -0.04 2.02 2.48 1x5kA20 PRO 44 HG2 0.06 -0.19 0.00 -0.04 2.03 1.86 1x5kA20 PRO 44 HG3 0.06 0.23 -0.04 -0.04 2.03 2.24 1x5kA20 PRO 44 HD2 0.15 0.07 0.19 -0.04 3.68 4.05 1x5kA20 PRO 44 HD3 0.18 0.16 0.18 -0.04 3.65 4.13 1x5kA20 SER 45 H 0.04 0.15 0.11 -0.55 8.46 8.21 1x5kA20 SER 45 HA 0.03 0.14 0.35 -0.75 4.49 4.25 1x5kA20 SER 45 HB2 0.02 0.01 0.10 -0.04 3.95 4.04 1x5kA20 SER 45 HB3 0.02 -0.04 0.06 -0.04 3.93 3.93 1x5kA20 GLU 46 H 0.02 0.02 -0.17 -0.55 8.60 7.93 1x5kA20 GLU 46 HA 0.01 0.06 0.27 -0.75 4.29 3.88 1x5kA20 GLU 46 HB2 0.02 -0.02 0.05 -0.04 2.09 2.10 1x5kA20 GLU 46 HB3 0.01 -0.04 -0.02 -0.04 1.99 1.90 1x5kA20 GLU 46 HG2 0.01 -0.01 0.02 -0.04 2.34 2.32 1x5kA20 GLU 46 HG3 0.01 -0.02 -0.05 -0.04 2.34 2.25 1x5kA20 ALA 47 H 0.02 0.06 -0.27 -0.55 8.40 7.66 1x5kA20 ALA 47 HA 0.01 0.01 0.21 -0.75 4.34 3.82 1x5kA20 ALA 47 HB3 0.02 0.05 -0.04 -0.04 1.41 1.40 1x5kA20 ASN 48 H 0.00 -0.03 -0.53 -0.55 8.53 7.43 1x5kA20 ASN 48 HA -0.02 0.13 0.48 -0.75 4.76 4.60 1x5kA20 ASN 48 HB2 0.01 0.32 0.19 -0.04 2.88 3.36 1x5kA20 ASN 48 HB3 -0.00 -0.06 0.14 -0.04 2.79 2.83 1x5kA20 ASN 48 HD21 0.00 -0.10 -0.00 -0.04 7.03 6.89 1x5kA20 ASN 48 HD22 -0.01 0.06 -0.02 -0.04 7.74 7.73 1x5kA20 GLY 49 H -0.01 0.73 -0.48 -0.55 8.43 8.12 1x5kA20 GLY 49 HA2 -0.02 -0.07 0.32 -0.51 4.01 3.74 1x5kA20 GLY 49 HA3 -0.01 0.06 0.53 -0.51 4.01 4.08 1x5kA20 LYS 50 H -0.01 0.08 0.09 -0.55 8.42 8.03 1x5kA20 LYS 50 HA 0.00 0.03 0.39 -0.75 4.32 3.98 1x5kA20 LYS 50 HB2 -0.00 -0.01 0.15 -0.04 1.87 1.97 1x5kA20 LYS 50 HB3 -0.00 -0.07 0.08 -0.04 1.79 1.76 1x5kA20 LYS 50 HG2 0.01 0.22 -0.05 -0.04 1.46 1.59 1x5kA20 LYS 50 HG3 0.01 -0.02 0.07 -0.04 1.46 1.48 1x5kA20 LYS 50 HD2 0.01 0.01 0.00 -0.04 1.69 1.68 1x5kA20 LYS 50 HD3 0.00 -0.05 0.01 -0.04 1.68 1.60 1x5kA20 LYS 50 HE2 0.01 -0.04 -0.04 -0.04 2.99 2.87 1x5kA20 LYS 50 HE3 0.00 -0.11 -0.18 -0.04 2.99 2.66 1x5kA20 ILE 51 H 0.01 0.07 0.21 -0.55 8.25 8.00 1x5kA20 ILE 51 HA -0.06 0.11 0.64 -0.75 4.18 4.11 1x5kA20 ILE 51 HB 0.05 -0.03 0.11 -0.04 1.89 1.97 1x5kA20 ILE 51 HG12 0.01 -0.01 0.07 -0.04 1.49 1.53 1x5kA20 ILE 51 HG13 0.07 0.00 0.03 -0.04 1.21 1.27 1x5kA20 ILE 51 HG23 -0.15 -0.04 -0.00 -0.04 0.93 0.70 1x5kA20 ILE 51 HD13 -0.07 0.04 -0.05 -0.04 0.88 0.76 1x5kA20 THR 52 H -0.09 0.34 0.38 -0.55 8.28 8.36 1x5kA20 THR 52 HA 0.01 0.15 0.91 -0.75 4.39 4.71 1x5kA20 THR 52 HB 0.01 -0.03 -0.04 -0.04 4.32 4.22 1x5kA20 THR 52 HG23 -0.01 -0.01 -0.22 -0.04 1.22 0.94 1x5kA20 GLY 53 H -0.13 0.27 0.30 -0.55 8.43 8.32 1x5kA20 GLY 53 HA2 0.24 0.22 0.42 -0.51 4.01 4.38 1x5kA20 GLY 53 HA3 0.08 0.08 0.38 -0.51 4.01 4.04 1x5kA20 TYR 54 H 0.27 0.46 0.35 -0.55 8.29 8.82 1x5kA20 TYR 54 HA 0.03 0.10 0.92 -0.75 4.56 4.86 1x5kA20 TYR 54 HB2 0.27 0.01 0.02 -0.04 3.06 3.32 1x5kA20 TYR 54 HB3 -0.05 0.04 0.15 -0.04 2.98 3.08 1x5kA20 TYR 54 HD2 0.16 -0.04 -0.22 -0.04 7.15 7.00 1x5kA20 TYR 54 HE2 0.20 -0.08 -0.17 -0.04 6.85 6.76 1x5kA20 ILE 55 H 0.02 0.75 0.35 -0.55 8.25 8.83 1x5kA20 ILE 55 HA -0.16 0.16 0.96 -0.75 4.18 4.39 1x5kA20 ILE 55 HB -0.00 -0.01 0.02 -0.04 1.89 1.86 1x5kA20 ILE 55 HG12 -0.05 0.01 -0.18 -0.04 1.49 1.23 1x5kA20 ILE 55 HG13 -0.01 -0.11 -0.58 -0.04 1.21 0.47 1x5kA20 ILE 55 HG23 -0.60 0.00 -0.25 -0.04 0.93 0.04 1x5kA20 ILE 55 HD13 0.04 -0.00 -0.16 -0.04 0.88 0.72 1x5kA20 ILE 56 H -0.31 0.59 0.22 -0.55 8.25 8.21 1x5kA20 ILE 56 HA -0.14 0.39 1.15 -0.75 4.18 4.83 1x5kA20 ILE 56 HB -0.07 -0.01 0.09 -0.04 1.89 1.86 1x5kA20 ILE 56 HG12 -0.51 -0.01 -0.13 -0.04 1.49 0.80 1x5kA20 ILE 56 HG13 -0.30 -0.05 -0.16 -0.04 1.21 0.67 1x5kA20 ILE 56 HG23 0.16 0.00 -0.07 -0.04 0.93 0.98 1x5kA20 ILE 56 HD13 -0.04 0.00 -0.12 -0.04 0.88 0.68 1x5kA20 TYR 57 H 0.27 0.64 0.39 -0.55 8.29 9.05 1x5kA20 TYR 57 HA 0.14 0.42 1.08 -0.75 4.56 5.45 1x5kA20 TYR 57 HB2 0.10 -0.09 0.08 -0.04 3.06 3.11 1x5kA20 TYR 57 HB3 0.29 0.05 -0.03 -0.04 2.98 3.26 1x5kA20 TYR 57 HD2 0.01 0.14 -0.17 -0.04 7.15 7.08 1x5kA20 TYR 57 HE2 -0.04 0.02 -0.17 -0.04 6.85 6.62 1x5kA20 TYR 58 H 0.02 0.32 0.24 -0.55 8.29 8.32 1x5kA20 TYR 58 HA 0.11 0.41 1.00 -0.75 4.56 5.33 1x5kA20 TYR 58 HB2 -0.26 0.04 0.04 -0.04 3.06 2.84 1x5kA20 TYR 58 HB3 0.35 -0.05 -0.18 -0.04 2.98 3.06 1x5kA20 TYR 58 HD2 0.14 -0.01 -0.35 -0.04 7.15 6.89 1x5kA20 TYR 58 HE2 0.13 -0.01 -0.07 -0.04 6.85 6.86 1x5kA20 SER 59 H -0.44 0.43 0.29 -0.55 8.46 8.19 1x5kA20 SER 59 HA -0.21 0.08 0.48 -0.75 4.49 4.09 1x5kA20 SER 59 HB2 -0.97 0.06 -0.37 -0.04 3.95 2.64 1x5kA20 SER 59 HB3 -1.39 0.03 -0.13 -0.04 3.93 2.40 1x5kA20 THR 60 H -0.35 0.20 0.09 -0.55 8.28 7.67 1x5kA20 THR 60 HA -0.62 0.22 0.66 -0.75 4.39 3.89 1x5kA20 THR 60 HB -0.30 0.04 0.22 -0.04 4.32 4.24 1x5kA20 THR 60 HG23 -0.62 0.01 0.01 -0.04 1.22 0.58 1x5kA20 ASP 61 H -0.39 0.44 -0.75 -0.55 8.40 7.15 1x5kA20 ASP 61 HA -0.08 0.02 0.43 -0.75 4.63 4.25 1x5kA20 ASP 61 HB2 -0.24 -0.03 -0.30 -0.04 2.71 2.10 1x5kA20 ASP 61 HB3 -0.11 -0.11 -0.17 -0.04 2.70 2.27 1x5kA20 VAL 62 H -0.23 0.17 0.08 -0.55 8.24 7.72 1x5kA20 VAL 62 HA -0.05 0.19 0.55 -0.75 4.13 4.07 1x5kA20 VAL 62 HB -1.64 0.01 0.05 -0.04 2.12 0.50 1x5kA20 VAL 62 HG13 -0.17 0.00 -0.08 -0.04 0.97 0.68 1x5kA20 VAL 62 HG23 -0.25 0.02 0.01 -0.04 0.95 0.69 1x5kA20 ASN 63 H -0.07 0.02 -0.13 -0.55 8.53 7.82 1x5kA20 ASN 63 HA -0.00 0.23 0.66 -0.75 4.76 4.90 1x5kA20 ASN 63 HB2 -0.03 -0.03 0.05 -0.04 2.88 2.84 1x5kA20 ASN 63 HB3 -0.01 0.02 0.16 -0.04 2.79 2.91 1x5kA20 ASN 63 HD21 -0.04 -0.03 -0.01 -0.04 7.03 6.91 1x5kA20 ASN 63 HD22 -0.03 0.03 -0.04 -0.04 7.74 7.66 1x5kA20 ALA 64 H 0.17 0.23 -0.87 -0.55 8.40 7.39 1x5kA20 ALA 64 HA 0.01 0.09 0.68 -0.75 4.34 4.37 1x5kA20 ALA 64 HB3 -0.05 0.08 -0.14 -0.04 1.41 1.27 1x5kA20 GLU 65 H -0.05 0.11 0.09 -0.55 8.60 8.21 1x5kA20 GLU 65 HA -0.05 0.07 0.33 -0.75 4.29 3.88 1x5kA20 GLU 65 HB2 -0.40 0.02 0.14 -0.04 2.09 1.81 1x5kA20 GLU 65 HB3 -0.21 -0.10 0.01 -0.04 1.99 1.65 1x5kA20 GLU 65 HG2 0.00 0.05 0.06 -0.04 2.34 2.41 1x5kA20 GLU 65 HG3 0.11 0.03 0.05 -0.04 2.34 2.49 1x5kA20 ILE 66 H -0.11 0.14 0.15 -0.55 8.25 7.88 1x5kA20 ILE 66 HA -0.43 0.14 0.31 -0.75 4.18 3.44 1x5kA20 ILE 66 HB -0.26 0.02 0.12 -0.04 1.89 1.72 1x5kA20 ILE 66 HG12 -0.28 -0.00 -0.06 -0.04 1.49 1.10 1x5kA20 ILE 66 HG13 -0.24 0.06 -0.18 -0.04 1.21 0.82 1x5kA20 ILE 66 HG23 -0.06 -0.00 -0.05 -0.04 0.93 0.78 1x5kA20 ILE 66 HD13 -0.68 0.01 -0.02 -0.04 0.88 0.15 1x5kA20 HIS 67 H 0.00 -0.06 -0.47 -0.55 8.41 7.34 1x5kA20 HIS 67 HA 0.05 0.12 0.34 -0.75 4.63 4.39 1x5kA20 HIS 67 HB2 0.03 0.04 0.01 -0.04 3.26 3.30 1x5kA20 HIS 67 HB3 0.01 -0.06 0.03 -0.04 3.20 3.13 1x5kA20 HIS 67 HD2 0.01 -0.03 -0.02 -0.04 6.97 6.89 1x5kA20 HIS 67 HE1 0.02 0.01 -0.06 -0.04 7.75 7.68 1x5kA20 ASP 68 H -0.63 0.20 -0.27 -0.55 8.40 7.15 1x5kA20 ASP 68 HA 0.05 -0.02 0.30 -0.75 4.63 4.20 1x5kA20 ASP 68 HB2 -0.34 -0.16 0.05 -0.04 2.71 2.22 1x5kA20 ASP 68 HB3 -0.04 0.12 -0.14 -0.04 2.70 2.60 1x5kA20 TRP 69 H 0.43 0.23 -0.56 -0.55 7.97 7.52 1x5kA20 TRP 69 HA -0.07 -0.04 0.35 -0.75 4.62 4.11 1x5kA20 TRP 69 HB2 -0.02 0.24 0.04 -0.04 3.23 3.45 1x5kA20 TRP 69 HB3 0.05 -0.05 -0.11 -0.04 3.23 3.08 1x5kA20 TRP 69 HD1 -0.14 0.12 -0.35 -0.04 7.22 6.82 1x5kA20 TRP 69 HE1 -0.13 0.09 -0.13 -0.04 10.20 9.99 1x5kA20 TRP 69 HE3 0.09 -0.08 -0.68 -0.04 7.59 6.88 1x5kA20 TRP 69 HZ2 -0.18 -0.04 0.09 -0.04 7.44 7.27 1x5kA20 TRP 69 HZ3 0.09 0.11 -0.31 -0.04 7.13 6.97 1x5kA20 TRP 69 HH2 0.00 -0.13 -0.13 -0.04 7.19 6.89 1x5kA20 VAL 70 H -0.15 0.31 0.31 -0.55 8.24 8.17 1x5kA20 VAL 70 HA -0.01 0.09 0.54 -0.75 4.13 3.99 1x5kA20 VAL 70 HB -0.28 0.01 0.19 -0.04 2.12 2.00 1x5kA20 VAL 70 HG13 -1.13 0.04 0.06 -0.04 0.97 -0.11 1x5kA20 VAL 70 HG23 -0.08 -0.04 0.03 -0.04 0.95 0.81 1x5kA20 ILE 71 H -0.01 0.12 0.18 -0.55 8.25 7.98 1x5kA20 ILE 71 HA -0.23 0.21 0.87 -0.75 4.18 4.27 1x5kA20 ILE 71 HB 0.00 -0.04 0.20 -0.04 1.89 2.01 1x5kA20 ILE 71 HG12 0.24 0.02 -0.10 -0.04 1.49 1.61 1x5kA20 ILE 71 HG13 0.13 0.10 -0.10 -0.04 1.21 1.30 1x5kA20 ILE 71 HG23 -0.08 -0.02 -0.12 -0.04 0.93 0.67 1x5kA20 ILE 71 HD13 0.09 -0.02 -0.01 -0.04 0.88 0.90 1x5kA20 GLU 72 H -0.30 0.73 0.23 -0.55 8.60 8.72 1x5kA20 GLU 72 HA 0.00 0.20 0.94 -0.75 4.29 4.67 1x5kA20 GLU 72 HB2 0.00 0.19 0.16 -0.04 2.09 2.40 1x5kA20 GLU 72 HB3 -0.08 -0.06 0.09 -0.04 1.99 1.90 1x5kA20 GLU 72 HG2 0.49 -0.04 -0.09 -0.04 2.34 2.65 1x5kA20 GLU 72 HG3 0.32 0.00 -0.02 -0.04 2.34 2.60 1x5kA20 PRO 73 HA -0.08 0.10 0.58 -0.51 4.44 4.53 1x5kA20 PRO 73 HB2 0.01 -0.00 -0.04 -0.04 2.28 2.21 1x5kA20 PRO 73 HB3 -0.02 0.01 0.03 -0.04 2.02 1.99 1x5kA20 PRO 73 HG2 0.02 -0.01 0.15 -0.04 2.03 2.15 1x5kA20 PRO 73 HG3 0.00 0.02 0.06 -0.04 2.03 2.07 1x5kA20 PRO 73 HD2 0.01 0.12 0.29 -0.04 3.68 4.05 1x5kA20 PRO 73 HD3 -0.05 0.15 -0.29 -0.04 3.65 3.42 1x5kA20 VAL 74 H -0.01 0.77 0.45 -0.55 8.24 8.90 1x5kA20 VAL 74 HA 0.06 0.04 0.82 -0.75 4.13 4.30 1x5kA20 VAL 74 HB 0.22 -0.06 0.28 -0.04 2.12 2.51 1x5kA20 VAL 74 HG13 0.21 0.03 -0.02 -0.04 0.97 1.15 1x5kA20 VAL 74 HG23 -0.15 -0.01 -0.11 -0.04 0.95 0.63 1x5kA20 VAL 75 H 0.09 0.13 0.20 -0.55 8.24 8.11 1x5kA20 VAL 75 HA 0.06 0.02 0.41 -0.75 4.13 3.87 1x5kA20 VAL 75 HB 0.05 -0.07 0.12 -0.04 2.12 2.18 1x5kA20 VAL 75 HG13 0.05 0.01 0.05 -0.04 0.97 1.04 1x5kA20 VAL 75 HG23 0.07 -0.01 0.00 -0.04 0.95 0.96 1x5kA20 GLY 76 H 0.06 0.02 0.19 -0.55 8.43 8.14 1x5kA20 GLY 76 HA2 0.05 0.01 0.44 -0.51 4.01 4.00 1x5kA20 GLY 76 HA3 0.05 -0.00 0.34 -0.51 4.01 3.89 1x5kA20 ASN 77 H 0.06 0.04 0.10 -0.55 8.53 8.19 1x5kA20 ASN 77 HA 0.22 0.16 0.36 -0.75 4.76 4.75 1x5kA20 ASN 77 HB2 0.11 -0.02 0.09 -0.04 2.88 3.02 1x5kA20 ASN 77 HB3 0.09 0.07 0.00 -0.04 2.79 2.91 1x5kA20 ASN 77 HD21 0.02 -0.03 0.05 -0.04 7.03 7.02 1x5kA20 ASN 77 HD22 0.02 0.02 0.17 -0.04 7.74 7.91 1x5kA20 ARG 78 H 0.16 0.72 -0.05 -0.55 8.46 8.74 1x5kA20 ARG 78 HA -0.09 0.06 0.80 -0.75 4.34 4.36 1x5kA20 ARG 78 HB2 0.04 0.12 -0.01 -0.04 1.90 2.01 1x5kA20 ARG 78 HB3 0.05 0.05 0.01 -0.04 1.80 1.87 1x5kA20 ARG 78 HG2 -0.02 0.20 0.09 -0.04 1.67 1.90 1x5kA20 ARG 78 HG3 -0.15 -0.27 0.16 -0.04 1.67 1.38 1x5kA20 ARG 78 HD2 -0.02 -0.01 -0.07 -0.04 3.22 3.08 1x5kA20 ARG 78 HD3 -0.00 0.00 -0.02 -0.04 3.22 3.16 1x5kA20 LEU 79 H -0.38 0.11 0.18 -0.55 8.37 7.73 1x5kA20 LEU 79 HA -1.34 0.21 0.77 -0.75 4.35 3.24 1x5kA20 LEU 79 HB2 -0.59 -0.05 0.10 -0.04 1.64 1.05 1x5kA20 LEU 79 HB3 -1.06 0.22 0.15 -0.04 1.64 0.91 1x5kA20 LEU 79 HG -0.27 -0.00 -0.13 -0.04 1.64 1.19 1x5kA20 LEU 79 HD13 -0.18 0.00 0.07 -0.04 0.93 0.78 1x5kA20 LEU 79 HD23 -0.35 0.02 -0.24 -0.04 0.89 0.28 1x5kA20 THR 80 H -0.52 0.03 0.02 -0.55 8.28 7.26 1x5kA20 THR 80 HA -0.74 0.51 1.07 -0.75 4.39 4.48 1x5kA20 THR 80 HB -0.34 -0.00 -0.05 -0.04 4.32 3.88 1x5kA20 THR 80 HG23 -0.20 -0.03 0.01 -0.04 1.22 0.96 1x5kA20 HIS 81 H 0.19 0.55 0.30 -0.55 8.41 8.90 1x5kA20 HIS 81 HA 0.07 0.16 0.88 -0.75 4.63 4.99 1x5kA20 HIS 81 HB2 0.43 0.04 -0.19 -0.04 3.26 3.49 1x5kA20 HIS 81 HB3 0.18 -0.04 -0.04 -0.04 3.20 3.25 1x5kA20 HIS 81 HD2 0.11 -0.04 -0.16 -0.04 6.97 6.84 1x5kA20 HIS 81 HE1 0.07 0.01 -0.01 -0.04 7.75 7.78 1x5kA20 GLN 82 H -0.60 0.21 0.15 -0.55 8.47 7.69 1x5kA20 GLN 82 HA -0.15 0.35 1.12 -0.75 4.36 4.93 1x5kA20 GLN 82 HB2 -0.17 -0.02 0.07 -0.04 2.15 1.99 1x5kA20 GLN 82 HB3 -0.13 -0.02 -0.09 -0.04 2.02 1.74 1x5kA20 GLN 82 HG2 -0.09 0.00 -0.12 -0.04 2.40 2.15 1x5kA20 GLN 82 HG3 -0.10 0.04 -0.29 -0.04 2.39 2.00 1x5kA20 GLN 82 HE21 -0.07 0.02 -0.15 -0.04 6.97 6.72 1x5kA20 GLN 82 HE22 -0.06 -0.01 -0.09 -0.04 7.69 7.49 1x5kA20 ILE 83 H -0.15 0.63 0.27 -0.55 8.25 8.45 1x5kA20 ILE 83 HA -0.10 0.14 0.98 -0.75 4.18 4.44 1x5kA20 ILE 83 HB -0.14 -0.01 0.11 -0.04 1.89 1.81 1x5kA20 ILE 83 HG12 0.10 0.07 -0.21 -0.04 1.49 1.41 1x5kA20 ILE 83 HG13 -0.03 -0.10 -0.42 -0.04 1.21 0.62 1x5kA20 ILE 83 HG23 -0.14 0.02 -0.07 -0.04 0.93 0.70 1x5kA20 ILE 83 HD13 0.12 0.00 -0.14 -0.04 0.88 0.82 1x5kA20 GLN 84 H -0.06 0.16 0.07 -0.55 8.47 8.10 1x5kA20 GLN 84 HA -0.07 0.23 0.77 -0.75 4.36 4.54 1x5kA20 GLN 84 HB2 -0.04 -0.11 0.07 -0.04 2.15 2.02 1x5kA20 GLN 84 HB3 -0.05 -0.00 -0.06 -0.04 2.02 1.87 1x5kA20 GLN 84 HG2 -0.05 0.01 -0.08 -0.04 2.40 2.25 1x5kA20 GLN 84 HG3 -0.03 0.04 -0.02 -0.04 2.39 2.34 1x5kA20 GLN 84 HE21 -0.01 0.03 -0.04 -0.04 6.97 6.91 1x5kA20 GLN 84 HE22 -0.01 -0.01 -0.04 -0.04 7.69 7.60 1x5kA20 GLU 85 H -0.04 0.04 0.00 -0.55 8.60 8.06 1x5kA20 GLU 85 HA -0.03 -0.01 0.33 -0.75 4.29 3.83 1x5kA20 GLU 85 HB2 -0.00 0.01 0.16 -0.04 2.09 2.22 1x5kA20 GLU 85 HB3 -0.01 -0.06 0.00 -0.04 1.99 1.88 1x5kA20 GLU 85 HG2 -0.01 -0.17 -0.71 -0.04 2.34 1.41 1x5kA20 GLU 85 HG3 0.00 0.17 0.14 -0.04 2.34 2.62 1x5kA20 LEU 86 H -0.07 0.01 -0.15 -0.55 8.37 7.61 1x5kA20 LEU 86 HA -0.12 0.20 0.79 -0.75 4.35 4.47 1x5kA20 LEU 86 HB2 -0.15 0.28 0.03 -0.04 1.64 1.76 1x5kA20 LEU 86 HB3 -0.37 -0.09 0.09 -0.04 1.64 1.23 1x5kA20 LEU 86 HG -0.16 0.08 -0.42 -0.04 1.64 1.10 1x5kA20 LEU 86 HD13 -0.16 0.00 -0.07 -0.04 0.93 0.66 1x5kA20 LEU 86 HD23 -0.36 -0.01 -0.05 -0.04 0.89 0.43 1x5kA20 THR 87 H -0.40 0.18 0.10 -0.55 8.28 7.61 1x5kA20 THR 87 HA -0.03 0.10 0.86 -0.75 4.39 4.56 1x5kA20 THR 87 HB 0.17 0.03 0.03 -0.04 4.32 4.50 1x5kA20 THR 87 HG23 0.07 0.03 -0.01 -0.04 1.22 1.26 1x5kA20 LEU 88 H -0.02 0.08 0.10 -0.55 8.37 7.98 1x5kA20 LEU 88 HA -0.03 0.19 0.61 -0.75 4.35 4.37 1x5kA20 LEU 88 HB2 -0.01 -0.04 0.01 -0.04 1.64 1.57 1x5kA20 LEU 88 HB3 -0.01 0.22 0.15 -0.04 1.64 1.95 1x5kA20 LEU 88 HG -0.03 -0.01 -0.10 -0.04 1.64 1.47 1x5kA20 LEU 88 HD13 -0.01 -0.03 -0.03 -0.04 0.93 0.82 1x5kA20 LEU 88 HD23 -0.02 0.01 -0.34 -0.04 0.89 0.50 1x5kA20 ASP 89 H -0.01 0.42 0.09 -0.55 8.40 8.35 1x5kA20 ASP 89 HA -0.01 0.07 0.31 -0.75 4.63 4.24 1x5kA20 ASP 89 HB2 -0.01 -0.05 0.02 -0.04 2.71 2.64 1x5kA20 ASP 89 HB3 0.00 0.07 -0.10 -0.04 2.70 2.63 1x5kA20 THR 90 H 0.03 0.10 -0.48 -0.55 8.28 7.38 1x5kA20 THR 90 HA 0.04 0.12 0.69 -0.75 4.39 4.49 1x5kA20 THR 90 HB 0.23 0.01 -0.22 -0.04 4.32 4.30 1x5kA20 THR 90 HG23 0.10 0.00 -0.14 -0.04 1.22 1.14 1x5kA20 PRO 91 HA -0.06 0.01 0.38 -0.51 4.44 4.26 1x5kA20 PRO 91 HB2 -0.31 -0.00 -0.09 -0.04 2.28 1.84 1x5kA20 PRO 91 HB3 -0.10 0.01 0.02 -0.04 2.02 1.91 1x5kA20 PRO 91 HG2 -0.08 0.02 0.10 -0.04 2.03 2.03 1x5kA20 PRO 91 HG3 -0.03 0.03 0.05 -0.04 2.03 2.04 1x5kA20 PRO 91 HD2 -0.01 0.13 0.21 -0.04 3.68 3.97 1x5kA20 PRO 91 HD3 -0.01 0.13 0.10 -0.04 3.65 3.83 1x5kA20 TYR 92 H -0.02 0.32 0.16 -0.55 8.29 8.19 1x5kA20 TYR 92 HA -0.35 0.14 0.90 -0.75 4.56 4.50 1x5kA20 TYR 92 HB2 0.00 0.13 0.12 -0.04 3.06 3.27 1x5kA20 TYR 92 HB3 -0.57 -0.00 -0.08 -0.04 2.98 2.28 1x5kA20 TYR 92 HD2 -0.18 0.04 -0.42 -0.04 7.15 6.56 1x5kA20 TYR 92 HE2 -0.03 -0.01 -0.10 -0.04 6.85 6.66 1x5kA20 TYR 93 H -0.27 0.29 0.18 -0.55 8.29 7.94 1x5kA20 TYR 93 HA 0.08 0.40 0.83 -0.75 4.56 5.12 1x5kA20 TYR 93 HB2 0.14 0.02 0.00 -0.04 3.06 3.18 1x5kA20 TYR 93 HB3 0.28 -0.03 -0.17 -0.04 2.98 3.02 1x5kA20 TYR 93 HD2 -0.09 0.13 -0.17 -0.04 7.15 6.98 1x5kA20 TYR 93 HE2 -0.04 0.01 -0.13 -0.04 6.85 6.65 1x5kA20 PHE 94 H 0.41 0.49 0.32 -0.55 8.34 9.01 1x5kA20 PHE 94 HA 0.43 0.34 1.10 -0.75 4.62 5.73 1x5kA20 PHE 94 HB2 0.15 -0.00 0.03 -0.04 3.15 3.29 1x5kA20 PHE 94 HB3 0.16 -0.03 -0.01 -0.04 3.06 3.14 1x5kA20 PHE 94 HD2 0.18 0.06 -0.09 -0.04 7.28 7.39 1x5kA20 PHE 94 HE2 -0.03 0.04 -0.10 -0.04 7.38 7.25 1x5kA20 PHE 94 HZ -0.11 0.02 -0.12 -0.04 7.32 7.07 1x5kA20 LYS 95 H 0.42 0.37 0.30 -0.55 8.42 8.95 1x5kA20 LYS 95 HA 0.12 0.14 0.86 -0.75 4.32 4.68 1x5kA20 LYS 95 HB2 0.12 0.01 0.12 -0.04 1.87 2.08 1x5kA20 LYS 95 HB3 -0.03 -0.04 0.03 -0.04 1.79 1.71 1x5kA20 LYS 95 HG2 0.01 0.23 -0.11 -0.04 1.46 1.55 1x5kA20 LYS 95 HG3 0.04 -0.09 -0.41 -0.04 1.46 0.96 1x5kA20 LYS 95 HD2 -0.32 -0.06 -0.07 -0.04 1.69 1.19 1x5kA20 LYS 95 HD3 -0.32 -0.06 -0.10 -0.04 1.68 1.16 1x5kA20 LYS 95 HE2 -1.79 -0.02 -0.10 -0.04 2.99 1.03 1x5kA20 LYS 95 HE3 -1.02 0.01 -0.10 -0.04 2.99 1.83 1x5kA20 ILE 96 H -0.04 0.14 0.21 -0.55 8.25 8.02 1x5kA20 ILE 96 HA -0.26 0.21 0.95 -0.75 4.18 4.33 1x5kA20 ILE 96 HB -0.31 -0.05 0.09 -0.04 1.89 1.58 1x5kA20 ILE 96 HG12 -1.03 0.05 -0.15 -0.04 1.49 0.32 1x5kA20 ILE 96 HG13 -0.23 -0.12 -0.24 -0.04 1.21 0.58 1x5kA20 ILE 96 HG23 -1.23 -0.01 -0.10 -0.04 0.93 -0.46 1x5kA20 ILE 96 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.57 1x5kA20 GLN 97 H -0.14 0.30 0.27 -0.55 8.47 8.36 1x5kA20 GLN 97 HA -0.01 0.20 0.94 -0.75 4.36 4.74 1x5kA20 GLN 97 HB2 0.12 0.02 -0.11 -0.04 2.15 2.14 1x5kA20 GLN 97 HB3 0.21 0.07 0.13 -0.04 2.02 2.39 1x5kA20 GLN 97 HG2 0.02 0.01 -0.25 -0.04 2.40 2.14 1x5kA20 GLN 97 HG3 0.01 0.31 -0.10 -0.04 2.39 2.57 1x5kA20 GLN 97 HE21 -0.02 0.43 -0.01 -0.04 6.97 7.33 1x5kA20 GLN 97 HE22 0.07 -0.11 -0.07 -0.04 7.69 7.53 1x5kA20 ALA 98 H 0.00 0.26 0.22 -0.55 8.40 8.34 1x5kA20 ALA 98 HA -0.22 0.20 1.04 -0.75 4.34 4.61 1x5kA20 ALA 98 HB3 -0.02 0.02 0.10 -0.04 1.41 1.47 1x5kA20 ARG 99 H -0.32 0.50 0.35 -0.55 8.46 8.44 1x5kA20 ARG 99 HA -0.07 0.23 0.95 -0.75 4.34 4.70 1x5kA20 ARG 99 HB2 -0.03 0.04 -0.44 -0.04 1.90 1.43 1x5kA20 ARG 99 HB3 -0.04 -0.07 -0.33 -0.04 1.80 1.32 1x5kA20 ARG 99 HG2 -0.08 -0.01 -0.30 -0.04 1.67 1.24 1x5kA20 ARG 99 HG3 -0.05 0.02 -0.55 -0.04 1.67 1.04 1x5kA20 ARG 99 HD2 -0.01 0.05 -0.28 -0.04 3.22 2.94 1x5kA20 ARG 99 HD3 -0.01 -0.03 -0.25 -0.04 3.22 2.89 1x5kA20 ASN 100 H -0.04 0.63 0.27 -0.55 8.53 8.83 1x5kA20 ASN 100 HA -0.05 0.06 0.94 -0.75 4.76 4.96 1x5kA20 ASN 100 HB2 -0.02 -0.09 0.06 -0.04 2.88 2.79 1x5kA20 ASN 100 HB3 -0.04 0.16 -0.15 -0.04 2.79 2.72 1x5kA20 ASN 100 HD21 -0.01 0.07 -0.32 -0.04 7.03 6.73 1x5kA20 ASN 100 HD22 -0.00 0.03 -0.43 -0.04 7.74 7.30 1x5kA20 SER 101 H -0.01 0.29 0.07 -0.55 8.46 8.26 1x5kA20 SER 101 HA -0.00 0.06 0.26 -0.75 4.49 4.06 1x5kA20 SER 101 HB2 0.00 0.03 0.09 -0.04 3.95 4.03 1x5kA20 SER 101 HB3 0.01 -0.06 0.00 -0.04 3.93 3.84 1x5kA20 LYS 102 H 0.00 -0.06 -0.52 -0.55 8.42 7.28 1x5kA20 LYS 102 HA 0.01 0.06 0.42 -0.75 4.32 4.06 1x5kA20 LYS 102 HB2 0.01 -0.08 0.03 -0.04 1.87 1.79 1x5kA20 LYS 102 HB3 0.01 0.05 -0.03 -0.04 1.79 1.78 1x5kA20 LYS 102 HG2 0.03 -0.06 -0.07 -0.04 1.46 1.32 1x5kA20 LYS 102 HG3 0.04 -0.04 -0.23 -0.04 1.46 1.20 1x5kA20 LYS 102 HD2 0.02 0.07 -0.00 -0.04 1.69 1.74 1x5kA20 LYS 102 HD3 0.05 -0.06 -0.02 -0.04 1.68 1.61 1x5kA20 LYS 102 HE2 0.07 0.16 -0.04 -0.04 2.99 3.15 1x5kA20 LYS 102 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1x5kA20 GLY 103 H -0.01 0.01 0.05 -0.55 8.43 7.94 1x5kA20 GLY 103 HA2 -0.00 0.17 0.44 -0.51 4.01 4.10 1x5kA20 GLY 103 HA3 -0.00 0.01 0.35 -0.51 4.01 3.86 1x5kA20 MET 104 H -0.00 0.10 0.13 -0.55 8.47 8.15 1x5kA20 MET 104 HA -0.02 0.16 0.90 -0.75 4.52 4.81 1x5kA20 MET 104 HB2 0.01 0.14 0.07 -0.04 2.15 2.33 1x5kA20 MET 104 HB3 0.01 -0.02 -0.05 -0.04 2.03 1.94 1x5kA20 MET 104 HG2 0.01 -0.05 0.01 -0.04 2.63 2.56 1x5kA20 MET 104 HG3 0.00 -0.01 0.02 -0.04 2.56 2.53 1x5kA20 MET 104 HE3 0.04 -0.01 -0.07 -0.04 2.10 2.02 1x5kA20 GLY 105 H -0.01 0.18 0.18 -0.55 8.43 8.23 1x5kA20 GLY 105 HA2 -0.02 0.08 0.82 -0.51 4.01 4.38 1x5kA20 GLY 105 HA3 -0.02 0.28 0.45 -0.51 4.01 4.21 1x5kA20 PRO 106 HA -0.08 0.03 0.41 -0.51 4.44 4.29 1x5kA20 PRO 106 HB2 -0.06 0.09 0.01 -0.04 2.28 2.28 1x5kA20 PRO 106 HB3 -0.05 -0.01 0.08 -0.04 2.02 1.99 1x5kA20 PRO 106 HG2 -0.03 -0.00 -0.34 -0.04 2.03 1.62 1x5kA20 PRO 106 HG3 -0.03 0.10 -0.24 -0.04 2.03 1.82 1x5kA20 PRO 106 HD2 -0.02 0.37 0.22 -0.04 3.68 4.22 1x5kA20 PRO 106 HD3 -0.03 0.06 0.16 -0.04 3.65 3.80 1x5kA20 MET 107 H -0.12 0.08 0.16 -0.55 8.47 8.05 1x5kA20 MET 107 HA -0.08 0.31 0.94 -0.75 4.52 4.93 1x5kA20 MET 107 HB2 -0.26 -0.06 0.03 -0.04 2.15 1.82 1x5kA20 MET 107 HB3 -0.23 0.05 0.02 -0.04 2.03 1.83 1x5kA20 MET 107 HG2 -0.61 0.00 -0.09 -0.04 2.63 1.89 1x5kA20 MET 107 HG3 -0.25 0.11 -0.20 -0.04 2.56 2.17 1x5kA20 MET 107 HE3 -0.37 0.00 -0.09 -0.04 2.10 1.60 1x5kA20 SER 108 H -0.06 0.24 0.24 -0.55 8.46 8.33 1x5kA20 SER 108 HA -0.03 0.08 0.68 -0.75 4.49 4.47 1x5kA20 SER 108 HB2 0.01 0.00 0.14 -0.04 3.95 4.07 1x5kA20 SER 108 HB3 -0.01 0.04 0.17 -0.04 3.93 4.09 1x5kA20 GLU 109 H -0.00 0.07 0.17 -0.55 8.60 8.29 1x5kA20 GLU 109 HA -0.03 0.01 0.36 -0.75 4.29 3.88 1x5kA20 GLU 109 HB2 0.04 -0.01 0.07 -0.04 2.09 2.15 1x5kA20 GLU 109 HB3 0.03 0.04 0.01 -0.04 1.99 2.03 1x5kA20 GLU 109 HG2 -0.01 -0.01 0.14 -0.04 2.34 2.42 1x5kA20 GLU 109 HG3 0.01 0.00 0.07 -0.04 2.34 2.39 1x5kA20 ALA 110 H 0.00 0.05 0.15 -0.55 8.40 8.05 1x5kA20 ALA 110 HA 0.17 0.16 0.38 -0.75 4.34 4.30 1x5kA20 ALA 110 HB3 0.12 -0.01 0.10 -0.04 1.41 1.58 1x5kA20 VAL 111 H 0.27 0.61 0.40 -0.55 8.24 8.97 1x5kA20 VAL 111 HA 0.21 0.04 0.62 -0.75 4.13 4.24 1x5kA20 VAL 111 HB 0.32 -0.02 0.26 -0.04 2.12 2.64 1x5kA20 VAL 111 HG13 0.24 0.00 -0.15 -0.04 0.97 1.02 1x5kA20 VAL 111 HG23 0.14 0.02 0.00 -0.04 0.95 1.08 1x5kA20 GLN 112 H 0.23 0.21 0.21 -0.55 8.47 8.57 1x5kA20 GLN 112 HA 0.03 0.09 0.47 -0.75 4.36 4.19 1x5kA20 GLN 112 HB2 0.28 0.03 0.07 -0.04 2.15 2.48 1x5kA20 GLN 112 HB3 0.12 -0.01 0.13 -0.04 2.02 2.22 1x5kA20 GLN 112 HG2 -0.08 -0.02 -0.22 -0.04 2.40 2.04 1x5kA20 GLN 112 HG3 -0.37 -0.02 -0.13 -0.04 2.39 1.82 1x5kA20 GLN 112 HE21 -0.04 -0.02 -0.09 -0.04 6.97 6.77 1x5kA20 GLN 112 HE22 0.04 -0.00 -0.04 -0.04 7.69 7.64 1x5kA20 PHE 113 H 0.16 0.64 0.28 -0.55 8.34 8.87 1x5kA20 PHE 113 HA 0.08 0.10 0.91 -0.75 4.62 4.96 1x5kA20 PHE 113 HB2 0.19 -0.00 -0.13 -0.04 3.15 3.17 1x5kA20 PHE 113 HB3 0.44 0.07 0.12 -0.04 3.06 3.65 1x5kA20 PHE 113 HD2 0.12 -0.04 -0.12 -0.04 7.28 7.20 1x5kA20 PHE 113 HE2 -0.00 -0.01 -0.11 -0.04 7.38 7.22 1x5kA20 PHE 113 HZ -0.02 -0.09 -0.16 -0.04 7.32 7.01 1x5kA20 ARG 114 H -0.30 0.14 0.05 -0.55 8.46 7.80 1x5kA20 ARG 114 HA -0.09 -0.00 0.46 -0.75 4.34 3.95 1x5kA20 ARG 114 HB2 -0.14 -0.04 0.06 -0.04 1.90 1.73 1x5kA20 ARG 114 HB3 -0.23 0.02 0.03 -0.04 1.80 1.58 1x5kA20 ARG 114 HG2 -0.09 0.15 -0.14 -0.04 1.67 1.55 1x5kA20 ARG 114 HG3 -0.07 -0.06 -0.13 -0.04 1.67 1.38 1x5kA20 ARG 114 HD2 -0.05 -0.01 -0.08 -0.04 3.22 3.05 1x5kA20 ARG 114 HD3 -0.06 -0.03 -0.05 -0.04 3.22 3.04 1x5kA20 THR 115 H -0.01 0.24 0.19 -0.55 8.28 8.15 1x5kA20 THR 115 HA 0.11 0.12 0.41 -0.75 4.39 4.28 1x5kA20 THR 115 HB -0.01 -0.05 0.04 -0.04 4.32 4.26 1x5kA20 THR 115 HG23 -0.02 0.01 0.05 -0.04 1.22 1.22 1x5kA20 PRO 116 HA -0.05 0.09 0.39 -0.51 4.44 4.37 1x5kA20 PRO 116 HB2 0.00 -0.02 0.19 -0.04 2.28 2.41 1x5kA20 PRO 116 HB3 0.01 0.05 0.16 -0.04 2.02 2.19 1x5kA20 PRO 116 HG2 0.02 -0.09 -0.09 -0.04 2.03 1.84 1x5kA20 PRO 116 HG3 0.08 0.08 0.11 -0.04 2.03 2.25 1x5kA20 PRO 116 HD2 0.09 0.12 0.10 -0.04 3.68 3.96 1x5kA20 PRO 116 HD3 0.17 0.19 0.16 -0.04 3.65 4.13 1x5kA20 LYS 117 H -0.01 0.25 0.22 -0.55 8.42 8.33 1x5kA20 LYS 117 HA -0.01 0.15 0.81 -0.75 4.32 4.51 1x5kA20 LYS 117 HB2 -0.01 0.02 0.05 -0.04 1.87 1.88 1x5kA20 LYS 117 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.75 1x5kA20 LYS 117 HG2 -0.02 0.15 -0.55 -0.04 1.46 1.01 1x5kA20 LYS 117 HG3 -0.02 0.02 -0.08 -0.04 1.46 1.34 1x5kA20 LYS 117 HD2 -0.01 0.02 0.00 -0.04 1.69 1.66 1x5kA20 LYS 117 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.61 1x5kA20 LYS 117 HE2 -0.01 -0.17 0.15 -0.04 2.99 2.92 1x5kA20 LYS 117 HE3 -0.01 0.09 0.15 -0.04 2.99 3.17 1x5kA20 ALA 118 H -0.01 0.16 0.08 -0.55 8.40 8.08 1x5kA20 ALA 118 HA -0.01 0.18 0.52 -0.75 4.34 4.28 1x5kA20 ALA 118 HB3 -0.01 0.00 0.15 -0.04 1.41 1.52 1x5kA20 SER 119 H -0.01 0.39 -0.79 -0.55 8.46 7.50 1x5kA20 SER 119 HA -0.01 0.11 0.86 -0.75 4.49 4.71 1x5kA20 SER 119 HB2 -0.01 -0.07 -0.08 -0.04 3.95 3.76 1x5kA20 SER 119 HB3 -0.01 0.04 0.04 -0.04 3.93 3.95 1x5kA20 GLY 120 H -0.00 0.09 0.09 -0.55 8.43 8.06 1x5kA20 GLY 120 HA2 -0.00 0.00 0.39 -0.51 4.01 3.88 1x5kA20 GLY 120 HA3 -0.00 0.18 0.87 -0.51 4.01 4.54 1x5kA20 PRO 121 HA -0.00 0.07 0.41 -0.51 4.44 4.40 1x5kA20 PRO 121 HB2 -0.00 0.13 0.09 -0.04 2.28 2.46 1x5kA20 PRO 121 HB3 -0.00 -0.00 0.14 -0.04 2.02 2.11 1x5kA20 PRO 121 HG2 -0.00 0.08 0.02 -0.04 2.03 2.08 1x5kA20 PRO 121 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1x5kA20 PRO 121 HD2 -0.00 0.10 0.22 -0.04 3.68 3.95 1x5kA20 PRO 121 HD3 -0.00 0.03 0.21 -0.04 3.65 3.85 1x5kA20 SER 122 H -0.00 0.04 0.15 -0.55 8.46 8.10 1x5kA20 SER 122 HA -0.00 0.17 0.57 -0.75 4.49 4.46 1x5kA20 SER 122 HB2 -0.01 -0.04 0.08 -0.04 3.95 3.94 1x5kA20 SER 122 HB3 -0.01 0.03 0.03 -0.04 3.93 3.94 1x5kA20 SER 123 H -0.00 0.18 0.15 -0.55 8.46 8.24 1x5kA20 SER 123 HA -0.00 0.16 0.93 -0.75 4.49 4.83 1x5kA20 SER 123 HB2 -0.00 0.05 -0.05 -0.04 3.95 3.90 1x5kA20 SER 123 HB3 -0.00 -0.01 0.07 -0.04 3.93 3.94 1x5kA20 GLY 124 H -0.00 0.21 0.03 -0.55 8.43 8.12 1x5kA20 GLY 124 HA2 -0.00 0.14 0.30 -0.51 4.01 3.93 1x5kA20 GLY 124 HA3 -0.00 0.09 0.15 -0.51 4.01 3.73