============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. PHE 12 1.000 85.597 72.279 -26.034 -99.200 -91.000 HIS 18 0.900 75.703 77.740 -15.028 -99.200 -91.000 TYR 26 0.840 74.078 84.880 -24.667 -99.200 -91.000 TYR 37 0.840 71.836 69.238 -25.253 -99.200 -91.000 TYR 44 0.840 79.598 65.958 -32.890 -99.200 -91.000 HIS 69 0.900 97.409 71.378 -43.326 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kwqG1 ALA 14 HA 0.00 -0.06 0.15 -0.75 4.34 3.68 3kwqG1 ALA 14 HB3 0.00 -0.01 0.06 -0.04 1.41 1.41 3kwqG1 LYS 15 H 0.00 0.22 -0.01 -0.55 8.42 8.08 3kwqG1 LYS 15 HA 0.01 -0.00 0.84 -0.75 4.32 4.40 3kwqG1 LYS 15 HB2 0.00 0.08 -0.05 -0.04 1.87 1.86 3kwqG1 LYS 15 HB3 0.00 0.03 0.16 -0.04 1.79 1.94 3kwqG1 LYS 15 HG2 0.01 0.03 -0.01 -0.04 1.46 1.45 3kwqG1 LYS 15 HG3 0.01 0.00 -0.12 -0.04 1.46 1.31 3kwqG1 LYS 15 HD2 0.01 -0.15 -0.05 -0.04 1.69 1.46 3kwqG1 LYS 15 HD3 0.01 0.05 0.02 -0.04 1.68 1.71 3kwqG1 LYS 15 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 3kwqG1 LYS 15 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 3kwqG1 THR 16 H 0.01 0.18 0.08 -0.55 8.28 8.00 3kwqG1 THR 16 HA 0.01 0.16 -0.02 -0.75 4.39 3.79 3kwqG1 THR 16 HB 0.01 -0.22 0.25 -0.04 4.32 4.31 3kwqG1 THR 16 HG23 0.01 0.08 0.11 -0.04 1.22 1.37 3kwqG1 ARG 17 H 0.02 0.04 0.19 -0.55 8.46 8.15 3kwqG1 ARG 17 HA 0.02 0.32 0.88 -0.75 4.34 4.82 3kwqG1 ARG 17 HB2 0.02 -0.07 0.16 -0.04 1.90 1.96 3kwqG1 ARG 17 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.74 3kwqG1 ARG 17 HG2 0.03 0.11 0.10 -0.04 1.67 1.86 3kwqG1 ARG 17 HG3 0.01 0.04 -0.01 -0.04 1.67 1.67 3kwqG1 ARG 17 HD2 0.06 -0.03 -0.05 -0.04 3.22 3.16 3kwqG1 ARG 17 HD3 0.04 0.06 0.00 -0.04 3.22 3.29 3kwqG1 SER 18 H 0.03 0.00 0.18 -0.55 8.46 8.13 3kwqG1 SER 18 HA 0.04 0.15 0.44 -0.75 4.49 4.37 3kwqG1 SER 18 HB2 0.03 -0.02 0.13 -0.04 3.95 4.05 3kwqG1 SER 18 HB3 0.05 0.30 -0.13 -0.04 3.93 4.12 3kwqG1 SER 19 H 0.02 -0.01 -0.05 -0.55 8.46 7.88 3kwqG1 SER 19 HA 0.02 0.16 0.33 -0.75 4.49 4.25 3kwqG1 SER 19 HB2 0.01 0.12 -0.02 -0.04 3.95 4.02 3kwqG1 SER 19 HB3 0.01 0.02 0.07 -0.04 3.93 4.00 3kwqG1 ARG 20 H 0.02 -0.08 -0.89 -0.55 8.46 6.96 3kwqG1 ARG 20 HA 0.01 0.10 0.37 -0.75 4.34 4.07 3kwqG1 ARG 20 HB2 0.02 0.02 -0.02 -0.04 1.90 1.88 3kwqG1 ARG 20 HB3 0.01 -0.04 -0.06 -0.04 1.80 1.68 3kwqG1 ARG 20 HG2 0.01 -0.07 0.05 -0.04 1.67 1.62 3kwqG1 ARG 20 HG3 0.01 0.15 0.10 -0.04 1.67 1.89 3kwqG1 ARG 20 HD2 0.01 -0.09 0.12 -0.04 3.22 3.21 3kwqG1 ARG 20 HD3 0.01 -0.08 0.05 -0.04 3.22 3.16 3kwqG1 ALA 21 H 0.02 0.35 -0.15 -0.55 8.40 8.07 3kwqG1 ALA 21 HA 0.01 0.10 0.55 -0.75 4.34 4.25 3kwqG1 ALA 21 HB3 0.02 -0.03 0.08 -0.04 1.41 1.44 3kwqG1 GLY 22 H 0.01 0.11 -0.70 -0.55 8.43 7.31 3kwqG1 GLY 22 HA2 0.01 0.04 0.25 -0.51 4.01 3.80 3kwqG1 GLY 22 HA3 0.00 0.05 0.40 -0.51 4.01 3.96 3kwqG1 LEU 23 H 0.03 0.47 0.02 -0.55 8.37 8.35 3kwqG1 LEU 23 HA 0.04 0.24 0.95 -0.75 4.35 4.83 3kwqG1 LEU 23 HB2 0.07 -0.02 0.00 -0.04 1.64 1.65 3kwqG1 LEU 23 HB3 0.08 -0.21 0.08 -0.04 1.64 1.56 3kwqG1 LEU 23 HG 0.01 0.08 -0.63 -0.04 1.64 1.06 3kwqG1 LEU 23 HD13 0.02 -0.03 -0.08 -0.04 0.93 0.80 3kwqG1 LEU 23 HD23 -0.02 0.05 -0.02 -0.04 0.89 0.86 3kwqG1 GLN 24 H 0.14 0.13 0.15 -0.55 8.47 8.35 3kwqG1 GLN 24 HA 0.08 0.16 0.68 -0.75 4.36 4.52 3kwqG1 GLN 24 HB2 0.29 -0.00 0.00 -0.04 2.15 2.40 3kwqG1 GLN 24 HB3 0.12 0.03 0.07 -0.04 2.02 2.19 3kwqG1 GLN 24 HG2 0.08 -0.03 -0.06 -0.04 2.40 2.36 3kwqG1 GLN 24 HG3 0.09 0.04 -0.02 -0.04 2.39 2.46 3kwqG1 GLN 24 HE21 0.03 0.01 -0.14 -0.04 6.97 6.83 3kwqG1 GLN 24 HE22 0.04 0.00 -0.34 -0.04 7.69 7.35 3kwqG1 PHE 25 H 0.32 -0.02 0.01 -0.55 8.34 8.11 3kwqG1 PHE 25 HA 0.01 0.24 0.73 -0.75 4.62 4.85 3kwqG1 PHE 25 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 3kwqG1 PHE 25 HB3 0.02 0.02 -0.08 -0.04 3.06 2.98 3kwqG1 PHE 25 HD2 0.01 -0.10 -0.15 -0.04 7.28 7.00 3kwqG1 PHE 25 HE2 0.01 0.03 -0.09 -0.04 7.38 7.28 3kwqG1 PHE 25 HZ -0.00 0.04 -0.05 -0.04 7.32 7.26 3kwqG1 PRO 26 HA 0.04 -0.03 0.44 -0.51 4.44 4.38 3kwqG1 PRO 26 HB2 0.01 -0.24 0.16 -0.04 2.28 2.18 3kwqG1 PRO 26 HB3 -0.02 0.14 0.14 -0.04 2.02 2.24 3kwqG1 PRO 26 HG2 -0.00 -0.00 0.10 -0.04 2.03 2.09 3kwqG1 PRO 26 HG3 -0.08 0.14 0.09 -0.04 2.03 2.14 3kwqG1 PRO 26 HD2 -0.23 0.13 0.21 -0.04 3.68 3.75 3kwqG1 PRO 26 HD3 -0.14 0.27 0.22 -0.04 3.65 3.96 3kwqG1 VAL 27 H 0.06 0.19 0.26 -0.55 8.24 8.21 3kwqG1 VAL 27 HA 0.09 0.16 0.28 -0.75 4.13 3.90 3kwqG1 VAL 27 HB 0.06 -0.18 -0.05 -0.04 2.12 1.91 3kwqG1 VAL 27 HG13 0.08 0.03 -0.15 -0.04 0.97 0.89 3kwqG1 VAL 27 HG23 0.06 0.09 -0.05 -0.04 0.95 1.01 3kwqG1 GLY 28 H 0.04 0.02 -0.16 -0.55 8.43 7.79 3kwqG1 GLY 28 HA2 0.04 0.16 0.49 -0.51 4.01 4.19 3kwqG1 GLY 28 HA3 0.02 0.07 0.28 -0.51 4.01 3.88 3kwqG1 ARG 29 H 0.04 0.03 -0.23 -0.55 8.46 7.74 3kwqG1 ARG 29 HA 0.04 0.11 0.42 -0.75 4.34 4.15 3kwqG1 ARG 29 HB2 0.01 -0.01 0.08 -0.04 1.90 1.94 3kwqG1 ARG 29 HB3 0.02 0.06 0.11 -0.04 1.80 1.95 3kwqG1 ARG 29 HG2 0.03 0.02 -0.35 -0.04 1.67 1.34 3kwqG1 ARG 29 HG3 0.02 0.01 0.01 -0.04 1.67 1.68 3kwqG1 ARG 29 HD2 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3kwqG1 ARG 29 HD3 -0.00 0.04 -0.04 -0.04 3.22 3.17 3kwqG1 VAL 30 H 0.07 0.55 -0.14 -0.55 8.24 8.18 3kwqG1 VAL 30 HA 0.07 0.10 0.46 -0.75 4.13 4.00 3kwqG1 VAL 30 HB 0.09 0.04 0.10 -0.04 2.12 2.31 3kwqG1 VAL 30 HG13 0.05 0.02 -0.15 -0.04 0.97 0.85 3kwqG1 VAL 30 HG23 0.10 0.00 -0.05 -0.04 0.95 0.97 3kwqG1 HIS 31 H 0.16 0.41 -0.25 -0.55 8.41 8.19 3kwqG1 HIS 31 HA 0.03 0.02 0.44 -0.75 4.63 4.37 3kwqG1 HIS 31 HB2 0.03 0.07 0.20 -0.04 3.26 3.53 3kwqG1 HIS 31 HB3 0.03 0.09 0.15 -0.04 3.20 3.42 3kwqG1 HIS 31 HD2 0.03 -0.07 -0.03 -0.04 6.97 6.86 3kwqG1 HIS 31 HE1 0.02 0.02 -0.01 -0.04 7.75 7.74 3kwqG1 ARG 32 H 0.12 0.37 -0.26 -0.55 8.46 8.13 3kwqG1 ARG 32 HA 0.12 0.05 0.50 -0.75 4.34 4.25 3kwqG1 ARG 32 HB2 0.04 -0.00 0.10 -0.04 1.90 1.99 3kwqG1 ARG 32 HB3 0.05 0.06 0.07 -0.04 1.80 1.94 3kwqG1 ARG 32 HG2 0.05 -0.05 0.15 -0.04 1.67 1.78 3kwqG1 ARG 32 HG3 0.02 -0.02 0.03 -0.04 1.67 1.67 3kwqG1 ARG 32 HD2 0.04 0.04 -0.24 -0.04 3.22 3.02 3kwqG1 ARG 32 HD3 0.03 0.00 -0.02 -0.04 3.22 3.18 3kwqG1 LEU 33 H 0.09 0.35 -0.35 -0.55 8.37 7.92 3kwqG1 LEU 33 HA 0.08 0.08 0.53 -0.75 4.35 4.29 3kwqG1 LEU 33 HB2 0.07 0.07 0.17 -0.04 1.64 1.91 3kwqG1 LEU 33 HB3 0.09 -0.02 -0.02 -0.04 1.64 1.65 3kwqG1 LEU 33 HG 0.05 0.03 -0.00 -0.04 1.64 1.68 3kwqG1 LEU 33 HD13 0.04 -0.03 -0.08 -0.04 0.93 0.82 3kwqG1 LEU 33 HD23 0.05 -0.00 -0.02 -0.04 0.89 0.88 3kwqG1 LEU 34 H 0.08 0.39 -0.18 -0.55 8.37 8.11 3kwqG1 LEU 34 HA 0.16 0.05 0.34 -0.75 4.35 4.15 3kwqG1 LEU 34 HB2 -0.03 0.08 0.17 -0.04 1.64 1.82 3kwqG1 LEU 34 HB3 -0.01 -0.04 -0.08 -0.04 1.64 1.47 3kwqG1 LEU 34 HG -0.03 0.09 -0.02 -0.04 1.64 1.63 3kwqG1 LEU 34 HD13 -0.11 -0.03 -0.12 -0.04 0.93 0.63 3kwqG1 LEU 34 HD23 -0.16 -0.00 -0.05 -0.04 0.89 0.64 3kwqG1 ARG 35 H 0.12 0.43 -0.12 -0.55 8.46 8.34 3kwqG1 ARG 35 HA 0.08 0.04 0.36 -0.75 4.34 4.07 3kwqG1 ARG 35 HB2 0.10 0.03 0.16 -0.04 1.90 2.14 3kwqG1 ARG 35 HB3 0.07 0.00 0.02 -0.04 1.80 1.86 3kwqG1 ARG 35 HG2 0.14 -0.05 0.05 -0.04 1.67 1.77 3kwqG1 ARG 35 HG3 0.25 0.18 0.15 -0.04 1.67 2.20 3kwqG1 ARG 35 HD2 0.12 -0.01 0.02 -0.04 3.22 3.31 3kwqG1 ARG 35 HD3 0.09 -0.01 0.03 -0.04 3.22 3.29 3kwqG1 LYS 36 H 0.07 0.37 -0.21 -0.55 8.42 8.10 3kwqG1 LYS 36 HA 0.01 0.05 0.38 -0.75 4.32 4.01 3kwqG1 LYS 36 HB2 0.04 0.13 0.12 -0.04 1.87 2.13 3kwqG1 LYS 36 HB3 0.02 -0.04 0.18 -0.04 1.79 1.90 3kwqG1 LYS 36 HG2 0.02 -0.04 0.03 -0.04 1.46 1.43 3kwqG1 LYS 36 HG3 0.05 -0.00 0.12 -0.04 1.46 1.58 3kwqG1 LYS 36 HD2 0.03 0.04 0.04 -0.04 1.69 1.76 3kwqG1 LYS 36 HD3 0.02 -0.03 0.04 -0.04 1.68 1.66 3kwqG1 LYS 36 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 3kwqG1 LYS 36 HE3 0.03 -0.01 0.06 -0.04 2.99 3.02 3kwqG1 GLY 37 H 0.06 0.33 -0.75 -0.55 8.43 7.51 3kwqG1 GLY 37 HA2 -0.14 0.14 0.80 -0.51 4.01 4.31 3kwqG1 GLY 37 HA3 -0.17 0.02 0.27 -0.51 4.01 3.62 3kwqG1 ASN 38 H -0.09 0.39 0.00 -0.55 8.53 8.28 3kwqG1 ASN 38 HA -0.07 0.06 0.36 -0.75 4.76 4.35 3kwqG1 ASN 38 HB2 -0.18 0.18 -0.24 -0.04 2.88 2.60 3kwqG1 ASN 38 HB3 -0.11 -0.05 0.23 -0.04 2.79 2.82 3kwqG1 ASN 38 HD21 -0.03 -0.03 -0.00 -0.04 7.03 6.93 3kwqG1 ASN 38 HD22 -0.04 -0.02 0.01 -0.04 7.74 7.66 3kwqG1 TYR 39 H 0.03 0.21 -0.00 -0.55 8.29 7.98 3kwqG1 TYR 39 HA -0.00 0.17 0.66 -0.75 4.56 4.63 3kwqG1 TYR 39 HB2 -0.01 0.02 0.01 -0.04 3.06 3.03 3kwqG1 TYR 39 HB3 -0.01 -0.05 0.07 -0.04 2.98 2.95 3kwqG1 TYR 39 HD2 -0.00 0.11 0.02 -0.04 7.15 7.24 3kwqG1 TYR 39 HE2 0.00 0.03 -0.03 -0.04 6.85 6.81 3kwqG1 ALA 40 H 0.06 0.24 -0.04 -0.55 8.40 8.11 3kwqG1 ALA 40 HA 0.03 0.06 0.33 -0.75 4.34 4.02 3kwqG1 ALA 40 HB3 0.04 0.05 -0.03 -0.04 1.41 1.42 3kwqG1 GLU 41 H 0.02 0.12 0.13 -0.55 8.60 8.32 3kwqG1 GLU 41 HA 0.01 0.12 0.45 -0.75 4.29 4.12 3kwqG1 GLU 41 HB2 0.01 -0.05 0.15 -0.04 2.09 2.16 3kwqG1 GLU 41 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 3kwqG1 GLU 41 HG2 0.01 -0.02 0.03 -0.04 2.34 2.32 3kwqG1 GLU 41 HG3 0.01 0.01 0.04 -0.04 2.34 2.36 3kwqG1 ARG 42 H 0.02 0.09 0.03 -0.55 8.46 8.04 3kwqG1 ARG 42 HA 0.03 0.25 0.90 -0.75 4.34 4.76 3kwqG1 ARG 42 HB2 0.01 -0.03 0.01 -0.04 1.90 1.85 3kwqG1 ARG 42 HB3 0.02 -0.02 -0.08 -0.04 1.80 1.69 3kwqG1 ARG 42 HG2 0.02 0.10 -0.10 -0.04 1.67 1.65 3kwqG1 ARG 42 HG3 0.01 -0.06 -0.17 -0.04 1.67 1.41 3kwqG1 ARG 42 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3kwqG1 ARG 42 HD3 0.02 -0.02 -0.05 -0.04 3.22 3.13 3kwqG1 VAL 43 H 0.04 0.23 0.01 -0.55 8.24 7.98 3kwqG1 VAL 43 HA -0.04 0.13 0.98 -0.75 4.13 4.45 3kwqG1 VAL 43 HB -0.05 -0.00 0.16 -0.04 2.12 2.18 3kwqG1 VAL 43 HG13 -0.26 0.05 -0.05 -0.04 0.97 0.67 3kwqG1 VAL 43 HG23 0.02 0.02 -0.35 -0.04 0.95 0.59 3kwqG1 GLY 44 H -0.02 0.17 0.02 -0.55 8.43 8.05 3kwqG1 GLY 44 HA2 0.03 0.09 0.35 -0.51 4.01 3.96 3kwqG1 GLY 44 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 3kwqG1 ALA 45 H 0.05 0.15 0.22 -0.55 8.40 8.26 3kwqG1 ALA 45 HA 0.17 0.18 0.57 -0.75 4.34 4.51 3kwqG1 ALA 45 HB3 0.08 0.02 0.14 -0.04 1.41 1.61 3kwqG1 GLY 46 H 0.02 0.04 -0.09 -0.55 8.43 7.86 3kwqG1 GLY 46 HA2 0.05 0.09 0.24 -0.51 4.01 3.89 3kwqG1 GLY 46 HA3 0.03 0.07 0.29 -0.51 4.01 3.89 3kwqG1 ALA 47 H -0.03 0.22 -0.86 -0.55 8.40 7.19 3kwqG1 ALA 47 HA -0.04 0.15 0.49 -0.75 4.34 4.20 3kwqG1 ALA 47 HB3 -0.09 0.05 -0.02 -0.04 1.41 1.31 3kwqG1 PRO 48 HA 0.01 0.05 0.26 -0.51 4.44 4.25 3kwqG1 PRO 48 HB2 0.09 0.06 0.04 -0.04 2.28 2.43 3kwqG1 PRO 48 HB3 -0.04 0.03 -0.01 -0.04 2.02 1.96 3kwqG1 PRO 48 HG2 0.10 -0.02 0.12 -0.04 2.03 2.19 3kwqG1 PRO 48 HG3 0.18 0.05 0.13 -0.04 2.03 2.36 3kwqG1 PRO 48 HD2 -0.02 0.19 -0.24 -0.04 3.68 3.57 3kwqG1 PRO 48 HD3 -0.27 0.23 0.11 -0.04 3.65 3.67 3kwqG1 VAL 49 H 0.07 0.31 -0.30 -0.55 8.24 7.77 3kwqG1 VAL 49 HA 0.06 -0.01 0.33 -0.75 4.13 3.76 3kwqG1 VAL 49 HB 0.08 0.00 0.02 -0.04 2.12 2.18 3kwqG1 VAL 49 HG13 0.03 0.01 -0.14 -0.04 0.97 0.83 3kwqG1 VAL 49 HG23 0.06 0.03 0.02 -0.04 0.95 1.03 3kwqG1 TYR 50 H 0.17 0.29 -0.17 -0.55 8.29 8.03 3kwqG1 TYR 50 HA -0.01 0.04 0.38 -0.75 4.56 4.21 3kwqG1 TYR 50 HB2 -0.01 0.21 0.23 -0.04 3.06 3.44 3kwqG1 TYR 50 HB3 -0.02 -0.01 0.19 -0.04 2.98 3.09 3kwqG1 TYR 50 HD2 -0.02 -0.00 -0.16 -0.04 7.15 6.93 3kwqG1 TYR 50 HE2 -0.02 0.00 -0.02 -0.04 6.85 6.77 3kwqG1 LEU 51 H 0.17 0.58 -0.06 -0.55 8.37 8.52 3kwqG1 LEU 51 HA 0.13 0.01 0.37 -0.75 4.35 4.11 3kwqG1 LEU 51 HB2 0.02 0.01 0.04 -0.04 1.64 1.66 3kwqG1 LEU 51 HB3 0.04 0.05 0.06 -0.04 1.64 1.75 3kwqG1 LEU 51 HG 0.03 -0.02 -0.26 -0.04 1.64 1.36 3kwqG1 LEU 51 HD13 0.02 -0.02 -0.01 -0.04 0.93 0.88 3kwqG1 LEU 51 HD23 -0.05 -0.00 -0.09 -0.04 0.89 0.71 3kwqG1 ALA 52 H 0.07 0.93 -0.15 -0.55 8.40 8.71 3kwqG1 ALA 52 HA 0.10 -0.04 0.34 -0.75 4.34 3.98 3kwqG1 ALA 52 HB3 0.10 0.01 0.02 -0.04 1.41 1.49 3kwqG1 ALA 53 H 0.00 0.84 -0.04 -0.55 8.40 8.65 3kwqG1 ALA 53 HA -0.07 -0.09 0.43 -0.75 4.34 3.86 3kwqG1 ALA 53 HB3 -0.11 0.05 0.13 -0.04 1.41 1.44 3kwqG1 VAL 54 H -0.01 0.58 -0.20 -0.55 8.24 8.06 3kwqG1 VAL 54 HA 0.03 -0.00 0.47 -0.75 4.13 3.87 3kwqG1 VAL 54 HB 0.07 0.12 0.13 -0.04 2.12 2.40 3kwqG1 VAL 54 HG13 0.08 -0.02 -0.05 -0.04 0.97 0.94 3kwqG1 VAL 54 HG23 0.12 0.09 -0.03 -0.04 0.95 1.08 3kwqG1 LEU 55 H -0.05 0.59 -0.09 -0.55 8.37 8.26 3kwqG1 LEU 55 HA -0.07 0.03 0.47 -0.75 4.35 4.02 3kwqG1 LEU 55 HB2 -0.01 0.09 0.16 -0.04 1.64 1.84 3kwqG1 LEU 55 HB3 0.07 -0.06 0.01 -0.04 1.64 1.62 3kwqG1 LEU 55 HG 0.03 0.16 0.00 -0.04 1.64 1.79 3kwqG1 LEU 55 HD13 0.12 -0.02 -0.07 -0.04 0.93 0.91 3kwqG1 LEU 55 HD23 0.04 -0.01 -0.02 -0.04 0.89 0.85 3kwqG1 GLU 56 H -0.45 0.52 -0.12 -0.55 8.60 8.00 3kwqG1 GLU 56 HA -1.50 0.02 0.42 -0.75 4.29 2.48 3kwqG1 GLU 56 HB2 -0.64 -0.05 0.14 -0.04 2.09 1.50 3kwqG1 GLU 56 HB3 -0.25 0.14 0.23 -0.04 1.99 2.06 3kwqG1 GLU 56 HG2 -0.13 0.04 -0.16 -0.04 2.34 2.05 3kwqG1 GLU 56 HG3 -0.18 -0.01 0.02 -0.04 2.34 2.12 3kwqG1 TYR 57 H -0.06 0.63 0.04 -0.55 8.29 8.34 3kwqG1 TYR 57 HA -0.11 -0.01 0.38 -0.75 4.56 4.07 3kwqG1 TYR 57 HB2 -0.10 0.03 0.16 -0.04 3.06 3.11 3kwqG1 TYR 57 HB3 -0.11 0.12 0.21 -0.04 2.98 3.16 3kwqG1 TYR 57 HD2 -0.05 0.02 0.03 -0.04 7.15 7.10 3kwqG1 TYR 57 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 3kwqG1 LEU 58 H -0.15 0.52 -0.21 -0.55 8.37 7.98 3kwqG1 LEU 58 HA -0.55 -0.02 0.42 -0.75 4.35 3.44 3kwqG1 LEU 58 HB2 -0.12 0.14 0.14 -0.04 1.64 1.76 3kwqG1 LEU 58 HB3 -0.12 -0.04 -0.01 -0.04 1.64 1.43 3kwqG1 LEU 58 HG -0.02 0.08 0.09 -0.04 1.64 1.75 3kwqG1 LEU 58 HD13 -0.01 -0.01 -0.01 -0.04 0.93 0.86 3kwqG1 LEU 58 HD23 -0.15 -0.02 0.03 -0.04 0.89 0.70 3kwqG1 THR 59 H -0.20 0.54 -0.22 -0.55 8.28 7.85 3kwqG1 THR 59 HA -0.04 -0.00 0.53 -0.75 4.39 4.12 3kwqG1 THR 59 HB -0.04 0.08 0.16 -0.04 4.32 4.48 3kwqG1 THR 59 HG23 0.15 -0.03 -0.01 -0.04 1.22 1.29 3kwqG1 ALA 60 H -0.14 0.63 -0.07 -0.55 8.40 8.26 3kwqG1 ALA 60 HA -0.02 -0.00 0.46 -0.75 4.34 4.03 3kwqG1 ALA 60 HB3 -0.03 0.03 0.10 -0.04 1.41 1.47 3kwqG1 GLU 61 H -0.28 0.69 -0.02 -0.55 8.60 8.44 3kwqG1 GLU 61 HA -0.11 -0.02 0.34 -0.75 4.29 3.74 3kwqG1 GLU 61 HB2 -0.62 0.05 0.12 -0.04 2.09 1.60 3kwqG1 GLU 61 HB3 -0.30 0.18 0.19 -0.04 1.99 2.02 3kwqG1 GLU 61 HG2 -0.19 -0.04 0.00 -0.04 2.34 2.08 3kwqG1 GLU 61 HG3 -0.11 -0.01 -0.16 -0.04 2.34 2.01 3kwqG1 ILE 62 H -0.10 0.50 -0.12 -0.55 8.25 7.97 3kwqG1 ILE 62 HA -0.04 0.05 0.48 -0.75 4.18 3.91 3kwqG1 ILE 62 HB -0.03 0.07 0.13 -0.04 1.89 2.02 3kwqG1 ILE 62 HG12 -0.04 -0.04 0.01 -0.04 1.49 1.38 3kwqG1 ILE 62 HG13 -0.07 0.14 0.08 -0.04 1.21 1.32 3kwqG1 ILE 62 HG23 -0.01 -0.01 -0.12 -0.04 0.93 0.75 3kwqG1 ILE 62 HD13 -0.02 -0.01 -0.03 -0.04 0.88 0.79 3kwqG1 LEU 63 H -0.02 0.55 -0.11 -0.55 8.37 8.23 3kwqG1 LEU 63 HA 0.01 -0.03 0.36 -0.75 4.35 3.94 3kwqG1 LEU 63 HB2 0.00 0.13 0.19 -0.04 1.64 1.92 3kwqG1 LEU 63 HB3 0.01 -0.06 0.04 -0.04 1.64 1.59 3kwqG1 LEU 63 HG 0.01 0.20 0.14 -0.04 1.64 1.95 3kwqG1 LEU 63 HD13 0.04 -0.03 -0.02 -0.04 0.93 0.89 3kwqG1 LEU 63 HD23 0.02 -0.03 -0.03 -0.04 0.89 0.81 3kwqG1 GLU 64 H -0.02 0.69 -0.22 -0.55 8.60 8.50 3kwqG1 GLU 64 HA -0.00 0.00 0.42 -0.75 4.29 3.96 3kwqG1 GLU 64 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.11 3kwqG1 GLU 64 HB3 -0.02 0.22 0.20 -0.04 1.99 2.35 3kwqG1 GLU 64 HG2 0.00 -0.03 -0.00 -0.04 2.34 2.27 3kwqG1 GLU 64 HG3 -0.01 0.01 -0.22 -0.04 2.34 2.08 3kwqG1 LEU 65 H -0.02 0.44 -0.05 -0.55 8.37 8.20 3kwqG1 LEU 65 HA -0.01 -0.01 0.43 -0.75 4.35 4.01 3kwqG1 LEU 65 HB2 -0.01 0.10 0.14 -0.04 1.64 1.82 3kwqG1 LEU 65 HB3 -0.01 -0.00 0.09 -0.04 1.64 1.67 3kwqG1 LEU 65 HG -0.02 0.13 0.16 -0.04 1.64 1.86 3kwqG1 LEU 65 HD13 -0.02 0.00 0.04 -0.04 0.93 0.91 3kwqG1 LEU 65 HD23 -0.01 -0.02 0.03 -0.04 0.89 0.86 3kwqG1 ALA 66 H 0.00 0.69 -0.12 -0.55 8.40 8.43 3kwqG1 ALA 66 HA 0.03 0.17 0.50 -0.75 4.34 4.28 3kwqG1 ALA 66 HB3 0.04 -0.03 -0.05 -0.04 1.41 1.32 3kwqG1 GLY 67 H 0.01 0.71 -0.21 -0.55 8.43 8.39 3kwqG1 GLY 67 HA2 0.02 -0.04 0.41 -0.51 4.01 3.89 3kwqG1 GLY 67 HA3 0.01 0.09 0.35 -0.51 4.01 3.95 3kwqG1 ASN 68 H -0.01 0.41 -0.19 -0.55 8.53 8.20 3kwqG1 ASN 68 HA -0.02 0.01 0.44 -0.75 4.76 4.44 3kwqG1 ASN 68 HB2 -0.02 0.12 0.15 -0.04 2.88 3.08 3kwqG1 ASN 68 HB3 -0.02 -0.05 0.01 -0.04 2.79 2.70 3kwqG1 ASN 68 HD21 -0.00 -0.07 -0.09 -0.04 7.03 6.82 3kwqG1 ASN 68 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 3kwqG1 ALA 69 H -0.03 0.59 -0.07 -0.55 8.40 8.34 3kwqG1 ALA 69 HA -0.08 -0.01 0.31 -0.75 4.34 3.82 3kwqG1 ALA 69 HB3 -0.06 0.03 0.10 -0.04 1.41 1.45 3kwqG1 ALA 70 H -0.10 0.43 -0.46 -0.55 8.40 7.72 3kwqG1 ALA 70 HA -0.62 -0.01 0.34 -0.75 4.34 3.30 3kwqG1 ALA 70 HB3 0.09 0.01 -0.12 -0.04 1.41 1.35 3kwqG1 ARG 71 H -0.05 0.41 -0.07 -0.55 8.46 8.19 3kwqG1 ARG 71 HA -0.02 0.01 0.47 -0.75 4.34 4.04 3kwqG1 ARG 71 HB2 -0.02 0.03 0.19 -0.04 1.90 2.07 3kwqG1 ARG 71 HB3 -0.03 0.13 0.25 -0.04 1.80 2.11 3kwqG1 ARG 71 HG2 -0.02 -0.03 -0.16 -0.04 1.67 1.42 3kwqG1 ARG 71 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 3kwqG1 ARG 71 HD2 -0.01 -0.01 0.01 -0.04 3.22 3.17 3kwqG1 ARG 71 HD3 -0.02 0.02 -0.02 -0.04 3.22 3.16 3kwqG1 ASP 72 H -0.07 0.62 -0.17 -0.55 8.40 8.23 3kwqG1 ASP 72 HA -0.03 -0.04 0.29 -0.75 4.63 4.09 3kwqG1 ASP 72 HB2 -0.07 0.23 0.06 -0.04 2.71 2.89 3kwqG1 ASP 72 HB3 -0.04 -0.07 0.10 -0.04 2.70 2.65 3kwqG1 ASN 73 H -0.09 0.49 -0.90 -0.55 8.53 7.49 3kwqG1 ASN 73 HA -0.03 0.14 0.92 -0.75 4.76 5.03 3kwqG1 ASN 73 HB2 -0.15 0.03 0.05 -0.04 2.88 2.78 3kwqG1 ASN 73 HB3 -0.02 -0.09 0.15 -0.04 2.79 2.79 3kwqG1 ASN 73 HD21 -0.14 -0.08 -0.10 -0.04 7.03 6.67 3kwqG1 ASN 73 HD22 -0.41 0.00 -0.11 -0.04 7.74 7.18 3kwqG1 LYS 74 H -0.03 0.72 0.05 -0.55 8.42 8.61 3kwqG1 LYS 74 HA -0.01 0.01 0.38 -0.75 4.32 3.95 3kwqG1 LYS 74 HB2 0.00 0.13 0.02 -0.04 1.87 1.99 3kwqG1 LYS 74 HB3 0.00 -0.09 0.18 -0.04 1.79 1.84 3kwqG1 LYS 74 HG2 -0.01 0.02 -0.27 -0.04 1.46 1.15 3kwqG1 LYS 74 HG3 -0.00 -0.05 -0.07 -0.04 1.46 1.30 3kwqG1 LYS 74 HD2 -0.00 -0.07 0.01 -0.04 1.69 1.58 3kwqG1 LYS 74 HD3 -0.01 0.06 0.08 -0.04 1.68 1.77 3kwqG1 LYS 74 HE2 -0.01 -0.06 -0.01 -0.04 2.99 2.87 3kwqG1 LYS 74 HE3 -0.01 0.12 -0.03 -0.04 2.99 3.03 3kwqG1 LYS 75 H -0.01 0.53 -0.03 -0.55 8.42 8.35 3kwqG1 LYS 75 HA 0.03 0.09 0.82 -0.75 4.32 4.50 3kwqG1 LYS 75 HB2 0.12 0.02 -0.07 -0.04 1.87 1.90 3kwqG1 LYS 75 HB3 0.11 -0.12 0.02 -0.04 1.79 1.76 3kwqG1 LYS 75 HG2 0.05 0.01 -0.07 -0.04 1.46 1.41 3kwqG1 LYS 75 HG3 0.04 0.34 -0.48 -0.04 1.46 1.32 3kwqG1 LYS 75 HD2 0.26 -0.04 -0.05 -0.04 1.69 1.82 3kwqG1 LYS 75 HD3 0.14 -0.07 -0.02 -0.04 1.68 1.70 3kwqG1 LYS 75 HE2 0.05 -0.03 -0.00 -0.04 2.99 2.97 3kwqG1 LYS 75 HE3 0.07 0.12 0.00 -0.04 2.99 3.14 3kwqG1 THR 76 H 0.03 0.12 0.12 -0.55 8.28 8.00 3kwqG1 THR 76 HA 0.02 0.25 0.82 -0.75 4.39 4.73 3kwqG1 THR 76 HB 0.02 0.00 0.09 -0.04 4.32 4.39 3kwqG1 THR 76 HG23 0.01 0.01 -0.08 -0.04 1.22 1.12 3kwqG1 ARG 77 H 0.05 0.08 -0.04 -0.55 8.46 7.99 3kwqG1 ARG 77 HA 0.03 0.17 0.95 -0.75 4.34 4.73 3kwqG1 ARG 77 HB2 0.01 -0.00 -0.04 -0.04 1.90 1.83 3kwqG1 ARG 77 HB3 0.02 -0.03 0.08 -0.04 1.80 1.82 3kwqG1 ARG 77 HG2 -0.01 0.12 -0.44 -0.04 1.67 1.30 3kwqG1 ARG 77 HG3 0.00 -0.00 -0.03 -0.04 1.67 1.60 3kwqG1 ARG 77 HD2 -0.01 -0.03 -0.07 -0.04 3.22 3.07 3kwqG1 ARG 77 HD3 -0.01 0.01 -0.05 -0.04 3.22 3.12 3kwqG1 ILE 78 H 0.04 0.15 0.09 -0.55 8.25 7.97 3kwqG1 ILE 78 HA 0.18 0.06 0.38 -0.75 4.18 4.05 3kwqG1 ILE 78 HB 0.03 -0.03 0.04 -0.04 1.89 1.89 3kwqG1 ILE 78 HG12 0.10 0.16 -0.19 -0.04 1.49 1.51 3kwqG1 ILE 78 HG13 0.06 -0.02 -0.02 -0.04 1.21 1.19 3kwqG1 ILE 78 HG23 0.06 0.00 -0.22 -0.04 0.93 0.74 3kwqG1 ILE 78 HD13 0.03 -0.01 -0.09 -0.04 0.88 0.77 3kwqG1 ILE 79 H -0.42 0.10 0.18 -0.55 8.25 7.56 3kwqG1 ILE 79 HA -0.10 0.27 0.84 -0.75 4.18 4.43 3kwqG1 ILE 79 HB -0.14 0.05 0.18 -0.04 1.89 1.94 3kwqG1 ILE 79 HG12 -0.96 -0.09 0.04 -0.04 1.49 0.43 3kwqG1 ILE 79 HG13 -0.27 -0.26 -0.08 -0.04 1.21 0.56 3kwqG1 ILE 79 HG23 -0.14 0.05 -0.14 -0.04 0.93 0.66 3kwqG1 ILE 79 HD13 -0.24 0.05 -0.00 -0.04 0.88 0.64 3kwqG1 PRO 80 HA -0.02 0.02 0.40 -0.51 4.44 4.33 3kwqG1 PRO 80 HB2 -0.03 0.38 0.22 -0.04 2.28 2.81 3kwqG1 PRO 80 HB3 -0.02 0.23 -0.03 -0.04 2.02 2.16 3kwqG1 PRO 80 HG2 -0.03 0.04 0.14 -0.04 2.03 2.13 3kwqG1 PRO 80 HG3 -0.03 0.02 0.10 -0.04 2.03 2.08 3kwqG1 PRO 80 HD2 -0.08 0.10 0.24 -0.04 3.68 3.90 3kwqG1 PRO 80 HD3 -0.06 0.15 0.20 -0.04 3.65 3.90 3kwqG1 ARG 81 H -0.08 0.15 -0.10 -0.55 8.46 7.88 3kwqG1 ARG 81 HA 0.02 0.14 0.32 -0.75 4.34 4.07 3kwqG1 ARG 81 HB2 -0.04 -0.00 0.09 -0.04 1.90 1.90 3kwqG1 ARG 81 HB3 0.06 0.00 -0.06 -0.04 1.80 1.76 3kwqG1 ARG 81 HG2 0.03 -0.01 -0.07 -0.04 1.67 1.59 3kwqG1 ARG 81 HG3 0.07 0.01 -0.05 -0.04 1.67 1.66 3kwqG1 ARG 81 HD2 0.08 0.02 -0.06 -0.04 3.22 3.22 3kwqG1 ARG 81 HD3 0.12 -0.05 -0.05 -0.04 3.22 3.20 3kwqG1 HIS 82 H -0.07 0.20 -0.42 -0.55 8.41 7.57 3kwqG1 HIS 82 HA -0.00 0.11 0.54 -0.75 4.63 4.53 3kwqG1 HIS 82 HB2 -0.00 0.02 0.10 -0.04 3.26 3.34 3kwqG1 HIS 82 HB3 -0.00 0.09 0.04 -0.04 3.20 3.29 3kwqG1 HIS 82 HD2 -0.00 -0.04 -0.38 -0.04 6.97 6.51 3kwqG1 HIS 82 HE1 0.00 0.06 -0.06 -0.04 7.75 7.71 3kwqG1 LEU 83 H 0.05 0.48 0.01 -0.55 8.37 8.36 3kwqG1 LEU 83 HA 0.04 0.05 0.52 -0.75 4.35 4.21 3kwqG1 LEU 83 HB2 0.01 0.12 0.14 -0.04 1.64 1.87 3kwqG1 LEU 83 HB3 0.01 -0.04 -0.04 -0.04 1.64 1.53 3kwqG1 LEU 83 HG 0.02 0.01 -0.11 -0.04 1.64 1.52 3kwqG1 LEU 83 HD13 0.01 -0.01 -0.09 -0.04 0.93 0.80 3kwqG1 LEU 83 HD23 0.02 -0.00 -0.08 -0.04 0.89 0.78 3kwqG1 GLN 84 H 0.03 0.56 -0.08 -0.55 8.47 8.43 3kwqG1 GLN 84 HA 0.01 0.01 0.46 -0.75 4.36 4.08 3kwqG1 GLN 84 HB2 0.01 -0.07 0.07 -0.04 2.15 2.11 3kwqG1 GLN 84 HB3 0.03 0.18 0.14 -0.04 2.02 2.32 3kwqG1 GLN 84 HG2 0.01 0.43 -0.19 -0.04 2.40 2.60 3kwqG1 GLN 84 HG3 0.01 -0.09 -0.36 -0.04 2.39 1.90 3kwqG1 GLN 84 HE21 0.01 -0.04 0.01 -0.04 6.97 6.91 3kwqG1 GLN 84 HE22 0.01 0.23 0.01 -0.04 7.69 7.89 3kwqG1 LEU 85 H 0.04 0.51 -0.05 -0.55 8.37 8.33 3kwqG1 LEU 85 HA 0.01 0.03 0.33 -0.75 4.35 3.96 3kwqG1 LEU 85 HB2 0.02 0.05 0.03 -0.04 1.64 1.69 3kwqG1 LEU 85 HB3 0.00 -0.03 0.06 -0.04 1.64 1.63 3kwqG1 LEU 85 HG 0.05 0.29 0.11 -0.04 1.64 2.05 3kwqG1 LEU 85 HD13 0.01 -0.02 -0.04 -0.04 0.93 0.83 3kwqG1 LEU 85 HD23 0.02 -0.02 -0.05 -0.04 0.89 0.80 3kwqG1 ALA 86 H 0.02 0.15 -0.92 -0.55 8.40 7.10 3kwqG1 ALA 86 HA -0.00 0.12 0.59 -0.75 4.34 4.29 3kwqG1 ALA 86 HB3 0.01 0.03 -0.08 -0.04 1.41 1.32 3kwqG1 VAL 87 H 0.01 0.42 -0.01 -0.55 8.24 8.11 3kwqG1 VAL 87 HA -0.01 -0.01 0.64 -0.75 4.13 4.00 3kwqG1 VAL 87 HB 0.00 0.09 0.20 -0.04 2.12 2.37 3kwqG1 VAL 87 HG13 -0.00 -0.02 -0.23 -0.04 0.97 0.68 3kwqG1 VAL 87 HG23 -0.00 -0.01 -0.01 -0.04 0.95 0.88 3kwqG1 ARG 88 H 0.00 0.72 0.06 -0.55 8.46 8.70 3kwqG1 ARG 88 HA 0.00 0.10 0.51 -0.75 4.34 4.20 3kwqG1 ARG 88 HB2 0.00 0.00 -0.05 -0.04 1.90 1.82 3kwqG1 ARG 88 HB3 0.00 -0.03 0.11 -0.04 1.80 1.85 3kwqG1 ARG 88 HG2 0.01 0.04 0.18 -0.04 1.67 1.86 3kwqG1 ARG 88 HG3 0.01 -0.04 -0.07 -0.04 1.67 1.53 3kwqG1 ARG 88 HD2 0.01 -0.03 0.01 -0.04 3.22 3.17 3kwqG1 ARG 88 HD3 0.00 -0.03 0.02 -0.04 3.22 3.18 3kwqG1 ASN 89 H 0.00 0.11 -0.78 -0.55 8.53 7.31 3kwqG1 ASN 89 HA -0.00 0.18 0.86 -0.75 4.76 5.04 3kwqG1 ASN 89 HB2 -0.00 0.24 0.09 -0.04 2.88 3.16 3kwqG1 ASN 89 HB3 -0.00 -0.11 0.10 -0.04 2.79 2.74 3kwqG1 ASN 89 HD21 -0.00 -0.14 0.04 -0.04 7.03 6.89 3kwqG1 ASN 89 HD22 -0.00 0.52 0.18 -0.04 7.74 8.39 3kwqG1 ASP 90 H -0.00 0.30 -0.29 -0.55 8.40 7.85 3kwqG1 ASP 90 HA -0.00 0.12 0.82 -0.75 4.63 4.82 3kwqG1 ASP 90 HB2 -0.01 0.16 0.10 -0.04 2.71 2.93 3kwqG1 ASP 90 HB3 -0.01 0.02 0.18 -0.04 2.70 2.85 3kwqG1 GLU 91 H 0.00 0.16 0.10 -0.55 8.60 8.31 3kwqG1 GLU 91 HA 0.00 0.18 0.32 -0.75 4.29 4.03 3kwqG1 GLU 91 HB2 0.00 0.06 0.10 -0.04 2.09 2.21 3kwqG1 GLU 91 HB3 0.00 -0.08 0.13 -0.04 1.99 2.00 3kwqG1 GLU 91 HG2 0.00 -0.01 -0.22 -0.04 2.34 2.08 3kwqG1 GLU 91 HG3 0.00 0.05 0.01 -0.04 2.34 2.35 3kwqG1 GLU 92 H 0.00 0.06 -0.05 -0.55 8.60 8.07 3kwqG1 GLU 92 HA 0.00 0.12 0.40 -0.75 4.29 4.06 3kwqG1 GLU 92 HB2 0.01 -0.02 0.10 -0.04 2.09 2.14 3kwqG1 GLU 92 HB3 0.01 0.05 0.02 -0.04 1.99 2.03 3kwqG1 GLU 92 HG2 0.01 0.01 0.01 -0.04 2.34 2.33 3kwqG1 GLU 92 HG3 0.01 -0.02 0.09 -0.04 2.34 2.37 3kwqG1 LEU 93 H -0.01 0.11 -0.08 -0.55 8.37 7.84 3kwqG1 LEU 93 HA -0.01 0.02 0.39 -0.75 4.35 3.99 3kwqG1 LEU 93 HB2 -0.01 0.15 0.15 -0.04 1.64 1.89 3kwqG1 LEU 93 HB3 -0.02 0.02 0.02 -0.04 1.64 1.62 3kwqG1 LEU 93 HG -0.02 -0.10 0.06 -0.04 1.64 1.53 3kwqG1 LEU 93 HD13 -0.03 0.03 -0.01 -0.04 0.93 0.87 3kwqG1 LEU 93 HD23 -0.05 -0.00 -0.00 -0.04 0.89 0.79 3kwqG1 ASN 94 H -0.00 0.37 -0.26 -0.55 8.53 8.09 3kwqG1 ASN 94 HA -0.00 -0.01 0.16 -0.75 4.76 4.16 3kwqG1 ASN 94 HB2 -0.00 0.25 0.19 -0.04 2.88 3.27 3kwqG1 ASN 94 HB3 0.00 0.09 0.07 -0.04 2.79 2.91 3kwqG1 ASN 94 HD21 0.00 -0.05 -0.03 -0.04 7.03 6.90 3kwqG1 ASN 94 HD22 0.00 -0.00 -0.07 -0.04 7.74 7.63 3kwqG1 LYS 95 H 0.00 0.30 -0.52 -0.55 8.42 7.65 3kwqG1 LYS 95 HA 0.00 0.04 0.52 -0.75 4.32 4.13 3kwqG1 LYS 95 HB2 0.00 0.06 0.13 -0.04 1.87 2.02 3kwqG1 LYS 95 HB3 0.00 0.14 0.21 -0.04 1.79 2.10 3kwqG1 LYS 95 HG2 0.00 -0.03 -0.09 -0.04 1.46 1.30 3kwqG1 LYS 95 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 3kwqG1 LYS 95 HD2 0.00 -0.01 -0.01 -0.04 1.69 1.64 3kwqG1 LYS 95 HD3 0.01 -0.01 0.00 -0.04 1.68 1.63 3kwqG1 LYS 95 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.92 3kwqG1 LYS 95 HE3 0.00 -0.00 -0.01 -0.04 2.99 2.94 3kwqG1 LEU 96 H 0.00 0.43 0.07 -0.55 8.37 8.33 3kwqG1 LEU 96 HA 0.00 -0.02 0.38 -0.75 4.35 3.97 3kwqG1 LEU 96 HB2 0.00 -0.06 0.11 -0.04 1.64 1.64 3kwqG1 LEU 96 HB3 -0.00 0.06 0.21 -0.04 1.64 1.87 3kwqG1 LEU 96 HG -0.00 0.03 -0.37 -0.04 1.64 1.26 3kwqG1 LEU 96 HD13 0.00 -0.01 0.08 -0.04 0.93 0.96 3kwqG1 LEU 96 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3kwqG1 LEU 97 H -0.00 0.61 -0.39 -0.55 8.37 8.03 3kwqG1 LEU 97 HA 0.00 0.12 0.87 -0.75 4.35 4.59 3kwqG1 LEU 97 HB2 -0.00 0.08 -0.00 -0.04 1.64 1.68 3kwqG1 LEU 97 HB3 0.00 -0.09 0.12 -0.04 1.64 1.63 3kwqG1 LEU 97 HG -0.01 0.03 -0.15 -0.04 1.64 1.47 3kwqG1 LEU 97 HD13 -0.00 -0.02 -0.09 -0.04 0.93 0.78 3kwqG1 LEU 97 HD23 -0.00 0.02 -0.12 -0.04 0.89 0.74 3kwqG1 GLY 98 H 0.00 0.48 -0.38 -0.55 8.43 7.98 3kwqG1 GLY 98 HA2 0.00 0.19 0.47 -0.51 4.01 4.16 3kwqG1 GLY 98 HA3 0.00 0.01 0.39 -0.51 4.01 3.90 3kwqG1 ARG 99 H 0.00 0.08 -0.32 -0.55 8.46 7.67 3kwqG1 ARG 99 HA 0.00 0.24 0.89 -0.75 4.34 4.72 3kwqG1 ARG 99 HB2 0.00 -0.02 0.02 -0.04 1.90 1.87 3kwqG1 ARG 99 HB3 0.00 -0.03 0.15 -0.04 1.80 1.88 3kwqG1 ARG 99 HG2 0.00 0.00 0.00 -0.04 1.67 1.64 3kwqG1 ARG 99 HG3 0.00 0.02 -0.27 -0.04 1.67 1.39 3kwqG1 ARG 99 HD2 0.00 0.00 -0.03 -0.04 3.22 3.15 3kwqG1 ARG 99 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3kwqG1 VAL 100 H 0.00 0.45 -0.36 -0.55 8.24 7.79 3kwqG1 VAL 100 HA 0.00 0.11 0.80 -0.75 4.13 4.30 3kwqG1 VAL 100 HB 0.00 0.15 0.07 -0.04 2.12 2.30 3kwqG1 VAL 100 HG13 0.00 -0.03 -0.25 -0.04 0.97 0.65 3kwqG1 VAL 100 HG23 0.00 -0.03 -0.08 -0.04 0.95 0.80 3kwqG1 THR 101 H 0.00 0.18 0.11 -0.55 8.28 8.02 3kwqG1 THR 101 HA 0.00 0.25 0.97 -0.75 4.39 4.86 3kwqG1 THR 101 HB 0.00 -0.05 0.10 -0.04 4.32 4.34 3kwqG1 THR 101 HG23 0.00 -0.00 -0.17 -0.04 1.22 1.01 3kwqG1 ILE 102 H 0.00 0.25 0.03 -0.55 8.25 7.98 3kwqG1 ILE 102 HA 0.00 0.08 0.61 -0.75 4.18 4.12 3kwqG1 ILE 102 HB 0.00 0.00 0.10 -0.04 1.89 1.96 3kwqG1 ILE 102 HG12 0.00 0.01 -0.09 -0.04 1.49 1.37 3kwqG1 ILE 102 HG13 0.00 0.01 -0.17 -0.04 1.21 1.01 3kwqG1 ILE 102 HG23 0.00 0.01 -0.22 -0.04 0.93 0.69 3kwqG1 ILE 102 HD13 0.00 -0.00 -0.13 -0.04 0.88 0.72 3kwqG1 ALA 103 H -0.00 0.17 0.12 -0.55 8.40 8.15 3kwqG1 ALA 103 HA -0.00 -0.02 0.31 -0.75 4.34 3.87 3kwqG1 ALA 103 HB3 -0.00 0.02 0.08 -0.04 1.41 1.47 3kwqG1 GLN 104 H -0.00 0.10 0.19 -0.55 8.47 8.20 3kwqG1 GLN 104 HA -0.01 -0.01 0.36 -0.75 4.36 3.95 3kwqG1 GLN 104 HB2 -0.01 0.23 -0.20 -0.04 2.15 2.13 3kwqG1 GLN 104 HB3 -0.02 -0.05 0.29 -0.04 2.02 2.20 3kwqG1 GLN 104 HG2 -0.01 -0.05 -0.03 -0.04 2.40 2.27 3kwqG1 GLN 104 HG3 -0.01 0.02 -0.02 -0.04 2.39 2.34 3kwqG1 GLN 104 HE21 -0.01 0.02 0.02 -0.04 6.97 6.96 3kwqG1 GLN 104 HE22 -0.01 -0.01 0.03 -0.04 7.69 7.66 3kwqG1 GLY 105 H -0.00 0.10 -0.00 -0.55 8.43 7.98 3kwqG1 GLY 105 HA2 0.00 0.07 0.59 -0.51 4.01 4.17 3kwqG1 GLY 105 HA3 0.00 0.09 0.18 -0.51 4.01 3.78 3kwqG1 GLY 106 H 0.00 -0.10 0.01 -0.55 8.43 7.80 3kwqG1 GLY 106 HA2 0.01 -0.02 0.30 -0.51 4.01 3.79 3kwqG1 GLY 106 HA3 0.01 0.10 0.33 -0.51 4.01 3.94 3kwqG1 VAL 107 H 0.01 0.18 0.17 -0.55 8.24 8.04 3kwqG1 VAL 107 HA 0.01 0.18 0.84 -0.75 4.13 4.41 3kwqG1 VAL 107 HB 0.00 0.05 0.06 -0.04 2.12 2.19 3kwqG1 VAL 107 HG13 0.00 -0.02 -0.21 -0.04 0.97 0.70 3kwqG1 VAL 107 HG23 0.00 -0.00 -0.08 -0.04 0.95 0.83 3kwqG1 LEU 108 H 0.01 0.10 0.08 -0.55 8.37 8.01 3kwqG1 LEU 108 HA 0.01 0.10 0.41 -0.75 4.35 4.12 3kwqG1 LEU 108 HB2 0.00 -0.05 0.01 -0.04 1.64 1.57 3kwqG1 LEU 108 HB3 0.00 0.10 -0.02 -0.04 1.64 1.69 3kwqG1 LEU 108 HG 0.01 -0.05 -0.00 -0.04 1.64 1.55 3kwqG1 LEU 108 HD13 0.00 -0.00 -0.15 -0.04 0.93 0.75 3kwqG1 LEU 108 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 3kwqG1 PRO 109 HA 0.00 0.02 0.48 -0.51 4.44 4.43 3kwqG1 PRO 109 HB2 0.00 -0.00 0.11 -0.04 2.28 2.35 3kwqG1 PRO 109 HB3 0.00 -0.00 0.07 -0.04 2.02 2.05 3kwqG1 PRO 109 HG2 0.00 0.03 0.09 -0.04 2.03 2.12 3kwqG1 PRO 109 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 3kwqG1 PRO 109 HD2 0.00 0.09 0.21 -0.04 3.68 3.94 3kwqG1 PRO 109 HD3 0.01 0.13 0.24 -0.04 3.65 3.99 3kwqG1 ASN 110 H 0.00 0.19 0.10 -0.55 8.53 8.28 3kwqG1 ASN 110 HA 0.00 0.04 0.54 -0.75 4.76 4.59 3kwqG1 ASN 110 HB2 0.00 0.16 -0.40 -0.04 2.88 2.59 3kwqG1 ASN 110 HB3 0.00 0.01 -0.06 -0.04 2.79 2.69 3kwqG1 ASN 110 HD21 0.00 -0.05 -0.16 -0.04 7.03 6.78 3kwqG1 ASN 110 HD22 0.00 -0.00 -0.15 -0.04 7.74 7.55 3kwqG1 ILE 111 H 0.00 0.23 0.06 -0.55 8.25 8.00 3kwqG1 ILE 111 HA 0.00 0.16 0.90 -0.75 4.18 4.49 3kwqG1 ILE 111 HB 0.00 -0.01 0.04 -0.04 1.89 1.88 3kwqG1 ILE 111 HG12 0.00 0.08 -0.11 -0.04 1.49 1.41 3kwqG1 ILE 111 HG13 0.00 -0.12 -0.28 -0.04 1.21 0.77 3kwqG1 ILE 111 HG23 0.00 0.04 -0.16 -0.04 0.93 0.77 3kwqG1 ILE 111 HD13 0.00 0.01 -0.06 -0.04 0.88 0.79 3kwqG1 GLN 112 H 0.00 0.17 0.05 -0.55 8.47 8.15 3kwqG1 GLN 112 HA 0.00 0.02 0.37 -0.75 4.36 3.99 3kwqG1 GLN 112 HB2 0.00 0.03 0.06 -0.04 2.15 2.20 3kwqG1 GLN 112 HB3 0.00 -0.04 -0.07 -0.04 2.02 1.88 3kwqG1 GLN 112 HG2 0.00 0.03 0.04 -0.04 2.40 2.43 3kwqG1 GLN 112 HG3 0.00 0.04 0.00 -0.04 2.39 2.39 3kwqG1 GLN 112 HE21 0.00 0.03 -0.05 -0.04 6.97 6.91 3kwqG1 GLN 112 HE22 0.00 0.04 -0.08 -0.04 7.69 7.61 3kwqG1 SER 113 H 0.00 0.13 0.21 -0.55 8.46 8.26 3kwqG1 SER 113 HA 0.00 0.11 0.39 -0.75 4.49 4.23 3kwqG1 SER 113 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 3kwqG1 SER 113 HB3 0.00 0.03 0.19 -0.04 3.93 4.11 3kwqG1 VAL 114 H 0.00 0.05 -0.19 -0.55 8.24 7.55 3kwqG1 VAL 114 HA 0.00 0.13 0.33 -0.75 4.13 3.84 3kwqG1 VAL 114 HB 0.00 -0.04 0.08 -0.04 2.12 2.12 3kwqG1 VAL 114 HG13 0.00 -0.01 -0.09 -0.04 0.97 0.83 3kwqG1 VAL 114 HG23 0.00 0.01 0.11 -0.04 0.95 1.03 3kwqG1 LEU 115 H 0.00 0.31 -0.90 -0.55 8.37 7.23 3kwqG1 LEU 115 HA 0.00 0.14 0.87 -0.75 4.35 4.61 3kwqG1 LEU 115 HB2 0.00 0.22 -0.02 -0.04 1.64 1.80 3kwqG1 LEU 115 HB3 0.00 -0.07 0.02 -0.04 1.64 1.54 3kwqG1 LEU 115 HG 0.00 -0.10 -0.29 -0.04 1.64 1.22 3kwqG1 LEU 115 HD13 0.00 -0.04 -0.01 -0.04 0.93 0.84 3kwqG1 LEU 115 HD23 0.00 0.05 0.05 -0.04 0.89 0.95 3kwqG1 LEU 116 H 0.00 0.39 0.20 -0.55 8.37 8.42 3kwqG1 LEU 116 HA 0.00 0.01 0.44 -0.75 4.35 4.04 3kwqG1 LEU 116 HB2 0.00 0.11 0.17 -0.04 1.64 1.88 3kwqG1 LEU 116 HB3 0.00 0.01 0.11 -0.04 1.64 1.72 3kwqG1 LEU 116 HG 0.00 0.01 0.00 -0.04 1.64 1.61 3kwqG1 LEU 116 HD13 0.00 -0.02 0.04 -0.04 0.93 0.91 3kwqG1 LEU 116 HD23 0.00 -0.02 0.00 -0.04 0.89 0.83 3kwqG1 PRO 117 HA 0.00 0.06 0.42 -0.51 4.44 4.41 3kwqG1 PRO 117 HB2 0.00 -0.11 0.03 -0.04 2.28 2.16 3kwqG1 PRO 117 HB3 0.00 0.04 0.13 -0.04 2.02 2.15 3kwqG1 PRO 117 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 3kwqG1 PRO 117 HG3 0.00 0.03 0.07 -0.04 2.03 2.09 3kwqG1 PRO 117 HD2 0.00 0.07 0.21 -0.04 3.68 3.92 3kwqG1 PRO 117 HD3 0.00 0.13 0.19 -0.04 3.65 3.93 3kwqG1 LYS 118 H 0.00 0.09 0.14 -0.55 8.42 8.09 3kwqG1 LYS 118 HA 0.00 0.11 0.35 -0.75 4.32 4.03 3kwqG1 LYS 118 HB2 0.00 -0.01 0.01 -0.04 1.87 1.83 3kwqG1 LYS 118 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3kwqG1 LYS 118 HG2 0.00 0.06 0.04 -0.04 1.46 1.52 3kwqG1 LYS 118 HG3 0.00 -0.07 0.12 -0.04 1.46 1.47 3kwqG1 LYS 118 HD2 0.00 -0.02 0.02 -0.04 1.69 1.65 3kwqG1 LYS 118 HD3 0.00 0.01 0.01 -0.04 1.68 1.66 3kwqG1 LYS 118 HE2 0.00 0.02 0.01 -0.04 2.99 2.98 3kwqG1 LYS 118 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 3kwqG1 LYS 119 H 0.00 -0.08 -0.37 -0.55 8.42 7.42 3kwqG1 LYS 119 HA 0.00 0.00 0.10 -0.75 4.32 3.67 3kwqG1 LYS 119 HB2 0.00 0.20 -0.33 -0.04 1.87 1.71 3kwqG1 LYS 119 HB3 0.00 -0.02 0.04 -0.04 1.79 1.76 3kwqG1 LYS 119 HG2 0.00 -0.05 -0.04 -0.04 1.46 1.33 3kwqG1 LYS 119 HG3 0.00 0.08 -0.19 -0.04 1.46 1.31 3kwqG1 LYS 119 HD2 0.00 0.05 -0.07 -0.04 1.69 1.63 3kwqG1 LYS 119 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 3kwqG1 LYS 119 HE2 0.00 -0.03 -0.02 -0.04 2.99 2.90 3kwqG1 LYS 119 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94