============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. PHE 12 1.000 -2.706 4.579 7.417 -99.200 -91.000 TYR 18 0.840 4.160 -9.532 7.310 -99.200 -91.000 PHE 29 1.000 1.641 3.865 -3.082 -99.200 -91.000 TYR 32 0.840 -1.932 4.643 -9.209 -99.200 -91.000 HIS 39 0.900 6.736 6.277 7.603 -99.200 -91.000 TYR 40 0.840 8.083 -0.791 3.426 -99.200 -91.000 PHE 52 1.000 2.750 1.984 9.926 -99.200 -91.000 PHE 54 1.000 1.138 7.999 7.330 -99.200 -91.000 PHE 57 1.000 1.078 9.573 -4.917 -99.200 -91.000 PHE 59 1.000 2.790 18.098 -9.668 -99.200 -91.000 HIS 62 0.900 0.114 13.796 -10.623 -99.200 -91.000 TYR 67 0.840 -9.383 7.421 -1.692 -99.200 -91.000 PHE 75 1.000 2.866 -4.700 -4.401 -99.200 -91.000 HIS 81 0.900 -8.139 -3.060 2.904 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whwA20 GLY 30 HA2 -0.01 -0.06 0.22 -0.51 4.01 3.64 1whwA20 GLY 30 HA3 -0.00 -0.04 0.12 -0.51 4.01 3.58 1whwA20 SER 31 H 0.02 0.12 0.08 -0.55 8.46 8.13 1whwA20 SER 31 HA 0.04 0.13 0.74 -0.75 4.49 4.65 1whwA20 SER 31 HB2 0.19 0.01 0.09 -0.04 3.95 4.20 1whwA20 SER 31 HB3 0.13 -0.03 -0.05 -0.04 3.93 3.95 1whwA20 SER 32 H 0.04 0.21 0.09 -0.55 8.46 8.25 1whwA20 SER 32 HA 0.04 0.11 0.87 -0.75 4.49 4.75 1whwA20 SER 32 HB2 0.02 -0.04 0.07 -0.04 3.95 3.96 1whwA20 SER 32 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 1whwA20 GLY 33 H 0.02 0.11 0.02 -0.55 8.43 8.03 1whwA20 GLY 33 HA2 0.00 0.14 0.49 -0.51 4.01 4.13 1whwA20 GLY 33 HA3 -0.00 0.03 0.33 -0.51 4.01 3.87 1whwA20 SER 34 H -0.00 0.11 0.13 -0.55 8.46 8.15 1whwA20 SER 34 HA 0.00 0.18 0.73 -0.75 4.49 4.65 1whwA20 SER 34 HB2 -0.00 0.05 0.02 -0.04 3.95 3.98 1whwA20 SER 34 HB3 -0.00 -0.02 -0.01 -0.04 3.93 3.85 1whwA20 SER 35 H -0.00 0.16 0.12 -0.55 8.46 8.20 1whwA20 SER 35 HA 0.00 0.04 0.57 -0.75 4.49 4.35 1whwA20 SER 35 HB2 0.00 0.02 0.03 -0.04 3.95 3.96 1whwA20 SER 35 HB3 0.00 0.02 0.08 -0.04 3.93 3.99 1whwA20 GLY 36 H -0.00 0.15 0.05 -0.55 8.43 8.08 1whwA20 GLY 36 HA2 -0.01 0.11 0.53 -0.51 4.01 4.14 1whwA20 GLY 36 HA3 -0.01 0.03 0.29 -0.51 4.01 3.81 1whwA20 SER 37 H 0.00 0.26 0.16 -0.55 8.46 8.33 1whwA20 SER 37 HA 0.00 0.23 0.93 -0.75 4.49 4.90 1whwA20 SER 37 HB2 -0.01 0.09 -0.05 -0.04 3.95 3.94 1whwA20 SER 37 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 1whwA20 GLY 38 H 0.04 0.31 0.01 -0.55 8.43 8.24 1whwA20 GLY 38 HA2 0.06 0.15 0.52 -0.51 4.01 4.24 1whwA20 GLY 38 HA3 0.14 0.04 0.16 -0.51 4.01 3.84 1whwA20 ARG 39 H 0.06 0.18 -0.80 -0.55 8.46 7.35 1whwA20 ARG 39 HA 0.12 0.27 0.94 -0.75 4.34 4.92 1whwA20 ARG 39 HB2 0.05 -0.04 -0.02 -0.04 1.90 1.85 1whwA20 ARG 39 HB3 0.05 -0.02 0.02 -0.04 1.80 1.80 1whwA20 ARG 39 HG2 0.22 0.04 -0.47 -0.04 1.67 1.42 1whwA20 ARG 39 HG3 0.18 -0.00 -0.13 -0.04 1.67 1.68 1whwA20 ARG 39 HD2 -0.01 -0.03 -0.11 -0.04 3.22 3.03 1whwA20 ARG 39 HD3 0.02 -0.01 -0.15 -0.04 3.22 3.04 1whwA20 LEU 40 H 0.14 0.62 0.43 -0.55 8.37 9.02 1whwA20 LEU 40 HA 0.09 0.15 0.99 -0.75 4.35 4.82 1whwA20 LEU 40 HB2 0.09 -0.06 0.05 -0.04 1.64 1.67 1whwA20 LEU 40 HB3 0.04 0.06 0.10 -0.04 1.64 1.80 1whwA20 LEU 40 HG 0.09 -0.04 -0.52 -0.04 1.64 1.13 1whwA20 LEU 40 HD13 0.01 -0.04 0.01 -0.04 0.93 0.88 1whwA20 LEU 40 HD23 -0.07 -0.01 0.01 -0.04 0.89 0.78 1whwA20 PHE 41 H 0.13 0.49 0.28 -0.55 8.34 8.70 1whwA20 PHE 41 HA -0.38 0.16 1.07 -0.75 4.62 4.72 1whwA20 PHE 41 HB2 -0.03 -0.04 0.01 -0.04 3.15 3.05 1whwA20 PHE 41 HB3 -0.05 0.03 0.14 -0.04 3.06 3.14 1whwA20 PHE 41 HD2 -0.69 0.01 0.02 -0.04 7.28 6.58 1whwA20 PHE 41 HE2 -0.05 -0.03 -0.04 -0.04 7.38 7.22 1whwA20 PHE 41 HZ -0.09 -0.04 -0.03 -0.04 7.32 7.12 1whwA20 VAL 42 H -0.51 0.44 0.35 -0.55 8.24 7.98 1whwA20 VAL 42 HA -0.19 0.31 1.02 -0.75 4.13 4.51 1whwA20 VAL 42 HB -0.05 -0.08 -0.06 -0.04 2.12 1.89 1whwA20 VAL 42 HG13 0.15 0.03 -0.12 -0.04 0.97 0.99 1whwA20 VAL 42 HG23 -0.00 -0.01 -0.27 -0.04 0.95 0.62 1whwA20 ARG 43 H -0.12 0.30 0.22 -0.55 8.46 8.31 1whwA20 ARG 43 HA -0.10 0.13 0.90 -0.75 4.34 4.51 1whwA20 ARG 43 HB2 -0.08 -0.01 0.28 -0.04 1.90 2.04 1whwA20 ARG 43 HB3 -0.37 0.02 -0.08 -0.04 1.80 1.32 1whwA20 ARG 43 HG2 -0.08 0.25 0.08 -0.04 1.67 1.89 1whwA20 ARG 43 HG3 -0.08 -0.06 -0.12 -0.04 1.67 1.37 1whwA20 ARG 43 HD2 -0.16 0.00 -0.01 -0.04 3.22 3.02 1whwA20 ARG 43 HD3 -0.07 -0.02 0.03 -0.04 3.22 3.13 1whwA20 ASN 44 H -0.02 0.41 0.29 -0.55 8.53 8.66 1whwA20 ASN 44 HA -0.05 0.04 0.31 -0.75 4.76 4.31 1whwA20 ASN 44 HB2 -0.02 -0.06 -0.22 -0.04 2.88 2.54 1whwA20 ASN 44 HB3 -0.00 -0.14 -0.17 -0.04 2.79 2.43 1whwA20 ASN 44 HD21 -0.06 -0.13 0.02 -0.04 7.03 6.81 1whwA20 ASN 44 HD22 -0.13 -0.04 0.05 -0.04 7.74 7.58 1whwA20 LEU 45 H 0.03 0.14 -0.29 -0.55 8.37 7.70 1whwA20 LEU 45 HA 0.11 0.13 0.50 -0.75 4.35 4.34 1whwA20 LEU 45 HB2 0.11 -0.19 -0.23 -0.04 1.64 1.28 1whwA20 LEU 45 HB3 0.23 0.10 -0.23 -0.04 1.64 1.70 1whwA20 LEU 45 HG 0.11 0.08 -0.39 -0.04 1.64 1.39 1whwA20 LEU 45 HD13 0.20 -0.02 -0.35 -0.04 0.93 0.73 1whwA20 LEU 45 HD23 0.17 -0.00 -0.18 -0.04 0.89 0.84 1whwA20 SER 46 H 0.05 0.22 0.09 -0.55 8.46 8.27 1whwA20 SER 46 HA -0.36 0.07 0.32 -0.75 4.49 3.77 1whwA20 SER 46 HB2 -0.14 0.06 0.07 -0.04 3.95 3.90 1whwA20 SER 46 HB3 -0.08 0.20 0.09 -0.04 3.93 4.10 1whwA20 TYR 47 H -0.82 0.17 0.17 -0.55 8.29 7.26 1whwA20 TYR 47 HA 0.07 0.11 0.36 -0.75 4.56 4.34 1whwA20 TYR 47 HB2 0.02 -0.02 0.01 -0.04 3.06 3.03 1whwA20 TYR 47 HB3 0.03 0.04 0.13 -0.04 2.98 3.13 1whwA20 TYR 47 HD2 0.02 0.07 0.02 -0.04 7.15 7.22 1whwA20 TYR 47 HE2 0.02 0.02 -0.04 -0.04 6.85 6.81 1whwA20 THR 48 H 0.04 -0.07 -0.56 -0.55 8.28 7.14 1whwA20 THR 48 HA 0.07 0.10 0.43 -0.75 4.39 4.24 1whwA20 THR 48 HB -0.01 -0.00 0.02 -0.04 4.32 4.30 1whwA20 THR 48 HG23 0.02 -0.01 0.00 -0.04 1.22 1.20 1whwA20 SER 49 H 0.04 0.22 -0.25 -0.55 8.46 7.93 1whwA20 SER 49 HA 0.03 -0.08 0.33 -0.75 4.49 4.01 1whwA20 SER 49 HB2 0.14 -0.07 0.03 -0.04 3.95 4.02 1whwA20 SER 49 HB3 0.18 0.14 -0.10 -0.04 3.93 4.12 1whwA20 SER 50 H 0.00 0.02 0.18 -0.55 8.46 8.12 1whwA20 SER 50 HA 0.03 0.35 0.93 -0.75 4.49 5.04 1whwA20 SER 50 HB2 -0.02 -0.20 0.14 -0.04 3.95 3.84 1whwA20 SER 50 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.98 1whwA20 GLU 51 H -0.10 0.30 0.12 -0.55 8.60 8.38 1whwA20 GLU 51 HA -0.64 0.07 0.28 -0.75 4.29 3.24 1whwA20 GLU 51 HB2 0.07 0.11 0.13 -0.04 2.09 2.36 1whwA20 GLU 51 HB3 -0.03 0.00 0.04 -0.04 1.99 1.97 1whwA20 GLU 51 HG2 -0.06 -0.05 -0.01 -0.04 2.34 2.18 1whwA20 GLU 51 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 1whwA20 GLU 52 H -0.07 0.05 -0.47 -0.55 8.60 7.56 1whwA20 GLU 52 HA -0.03 0.12 0.46 -0.75 4.29 4.08 1whwA20 GLU 52 HB2 -0.02 0.05 0.05 -0.04 2.09 2.13 1whwA20 GLU 52 HB3 -0.02 -0.06 0.08 -0.04 1.99 1.95 1whwA20 GLU 52 HG2 -0.01 0.04 -0.06 -0.04 2.34 2.27 1whwA20 GLU 52 HG3 -0.01 -0.00 -0.29 -0.04 2.34 2.00 1whwA20 ASP 53 H -0.03 0.06 -0.03 -0.55 8.40 7.86 1whwA20 ASP 53 HA 0.03 0.06 0.33 -0.75 4.63 4.29 1whwA20 ASP 53 HB2 0.06 0.00 0.16 -0.04 2.71 2.88 1whwA20 ASP 53 HB3 0.18 0.05 0.04 -0.04 2.70 2.92 1whwA20 LEU 54 H -0.09 0.43 -0.47 -0.55 8.37 7.69 1whwA20 LEU 54 HA -0.14 0.03 0.39 -0.75 4.35 3.87 1whwA20 LEU 54 HB2 -0.16 0.13 0.00 -0.04 1.64 1.57 1whwA20 LEU 54 HB3 0.10 -0.03 -0.12 -0.04 1.64 1.55 1whwA20 LEU 54 HG -0.11 -0.01 -0.15 -0.04 1.64 1.32 1whwA20 LEU 54 HD13 -0.23 0.01 -0.21 -0.04 0.93 0.46 1whwA20 LEU 54 HD23 -0.06 -0.01 -0.11 -0.04 0.89 0.67 1whwA20 GLU 55 H -0.03 0.44 -0.03 -0.55 8.60 8.43 1whwA20 GLU 55 HA 0.04 -0.07 0.33 -0.75 4.29 3.84 1whwA20 GLU 55 HB2 -0.01 0.18 0.23 -0.04 2.09 2.45 1whwA20 GLU 55 HB3 -0.00 -0.02 0.00 -0.04 1.99 1.93 1whwA20 GLU 55 HG2 -0.02 -0.09 0.06 -0.04 2.34 2.25 1whwA20 GLU 55 HG3 -0.03 0.24 0.14 -0.04 2.34 2.65 1whwA20 LYS 56 H -0.01 0.37 -0.60 -0.55 8.42 7.63 1whwA20 LYS 56 HA 0.01 0.05 0.52 -0.75 4.32 4.14 1whwA20 LYS 56 HB2 -0.00 0.13 0.08 -0.04 1.87 2.04 1whwA20 LYS 56 HB3 -0.01 -0.01 -0.05 -0.04 1.79 1.68 1whwA20 LYS 56 HG2 -0.00 0.01 -0.03 -0.04 1.46 1.39 1whwA20 LYS 56 HG3 -0.00 -0.02 -0.09 -0.04 1.46 1.30 1whwA20 LYS 56 HD2 0.00 0.01 -0.04 -0.04 1.69 1.62 1whwA20 LYS 56 HD3 -0.00 -0.01 -0.05 -0.04 1.68 1.58 1whwA20 LYS 56 HE2 -0.00 -0.03 -0.14 -0.04 2.99 2.78 1whwA20 LYS 56 HE3 0.01 0.02 -0.15 -0.04 2.99 2.83 1whwA20 LEU 57 H -0.07 0.41 0.08 -0.55 8.37 8.23 1whwA20 LEU 57 HA -0.16 0.01 0.37 -0.75 4.35 3.82 1whwA20 LEU 57 HB2 -0.45 -0.02 0.11 -0.04 1.64 1.24 1whwA20 LEU 57 HB3 -0.40 0.05 0.28 -0.04 1.64 1.53 1whwA20 LEU 57 HG -0.94 0.01 -0.36 -0.04 1.64 0.32 1whwA20 LEU 57 HD13 -0.39 -0.00 -0.03 -0.04 0.93 0.47 1whwA20 LEU 57 HD23 -1.00 -0.02 -0.08 -0.04 0.89 -0.24 1whwA20 PHE 58 H 0.01 0.45 -0.12 -0.55 8.34 8.12 1whwA20 PHE 58 HA 0.39 0.07 0.48 -0.75 4.62 4.81 1whwA20 PHE 58 HB2 -0.07 0.02 -0.00 -0.04 3.15 3.05 1whwA20 PHE 58 HB3 0.09 -0.02 -0.11 -0.04 3.06 2.98 1whwA20 PHE 58 HD2 0.12 0.03 -0.12 -0.04 7.28 7.26 1whwA20 PHE 58 HE2 -0.02 -0.01 -0.14 -0.04 7.38 7.17 1whwA20 PHE 58 HZ -0.03 0.00 -0.15 -0.04 7.32 7.10 1whwA20 SER 59 H 0.16 0.33 -0.13 -0.55 8.46 8.26 1whwA20 SER 59 HA 0.11 0.11 0.44 -0.75 4.49 4.40 1whwA20 SER 59 HB2 0.04 -0.04 0.24 -0.04 3.95 4.15 1whwA20 SER 59 HB3 0.04 0.01 0.31 -0.04 3.93 4.25 1whwA20 ALA 60 H 0.06 0.36 -0.78 -0.55 8.40 7.50 1whwA20 ALA 60 HA -0.04 -0.05 0.33 -0.75 4.34 3.83 1whwA20 ALA 60 HB3 -0.18 0.03 0.07 -0.04 1.41 1.29 1whwA20 TYR 61 H 0.21 0.45 -0.01 -0.55 8.29 8.40 1whwA20 TYR 61 HA 0.02 -0.01 0.40 -0.75 4.56 4.22 1whwA20 TYR 61 HB2 0.28 0.08 0.08 -0.04 3.06 3.45 1whwA20 TYR 61 HB3 0.02 -0.10 -0.00 -0.04 2.98 2.86 1whwA20 TYR 61 HD2 0.08 0.04 0.06 -0.04 7.15 7.29 1whwA20 TYR 61 HE2 -0.05 0.02 -0.01 -0.04 6.85 6.76 1whwA20 GLY 62 H 0.29 0.40 -0.36 -0.55 8.43 8.22 1whwA20 GLY 62 HA2 -0.16 0.08 0.33 -0.51 4.01 3.75 1whwA20 GLY 62 HA3 -0.10 -0.12 0.31 -0.51 4.01 3.58 1whwA20 PRO 63 HA 0.08 0.09 0.51 -0.51 4.44 4.61 1whwA20 PRO 63 HB2 0.18 0.06 0.04 -0.04 2.28 2.52 1whwA20 PRO 63 HB3 0.11 0.06 0.12 -0.04 2.02 2.27 1whwA20 PRO 63 HG2 0.51 -0.13 0.18 -0.04 2.03 2.56 1whwA20 PRO 63 HG3 0.24 0.07 0.11 -0.04 2.03 2.41 1whwA20 PRO 63 HD2 -0.09 0.01 0.23 -0.04 3.68 3.79 1whwA20 PRO 63 HD3 -0.10 0.20 0.19 -0.04 3.65 3.90 1whwA20 LEU 64 H 0.03 0.18 0.25 -0.55 8.37 8.28 1whwA20 LEU 64 HA -0.20 -0.03 0.43 -0.75 4.35 3.79 1whwA20 LEU 64 HB2 -0.06 0.02 0.05 -0.04 1.64 1.60 1whwA20 LEU 64 HB3 -0.20 -0.06 -0.08 -0.04 1.64 1.26 1whwA20 LEU 64 HG -0.03 0.13 0.13 -0.04 1.64 1.82 1whwA20 LEU 64 HD13 -0.02 0.00 0.07 -0.04 0.93 0.95 1whwA20 LEU 64 HD23 -0.55 0.01 -0.25 -0.04 0.89 0.05 1whwA20 SER 65 H -0.09 0.51 0.38 -0.55 8.46 8.71 1whwA20 SER 65 HA -0.00 0.13 0.74 -0.75 4.49 4.60 1whwA20 SER 65 HB2 0.01 -0.10 -0.35 -0.04 3.95 3.48 1whwA20 SER 65 HB3 -0.02 0.09 -0.10 -0.04 3.93 3.87 1whwA20 GLU 66 H -0.08 0.38 0.21 -0.55 8.60 8.58 1whwA20 GLU 66 HA -0.02 0.08 0.54 -0.75 4.29 4.13 1whwA20 GLU 66 HB2 -0.01 0.15 0.02 -0.04 2.09 2.21 1whwA20 GLU 66 HB3 -0.01 -0.06 -0.08 -0.04 1.99 1.79 1whwA20 GLU 66 HG2 0.02 -0.07 -0.27 -0.04 2.34 1.98 1whwA20 GLU 66 HG3 0.02 0.09 -0.11 -0.04 2.34 2.30 1whwA20 LEU 67 H -0.01 0.19 0.15 -0.55 8.37 8.16 1whwA20 LEU 67 HA -0.02 0.20 1.05 -0.75 4.35 4.82 1whwA20 LEU 67 HB2 -0.05 -0.02 -0.00 -0.04 1.64 1.54 1whwA20 LEU 67 HB3 -0.01 0.01 0.06 -0.04 1.64 1.66 1whwA20 LEU 67 HG 0.03 -0.03 -0.12 -0.04 1.64 1.48 1whwA20 LEU 67 HD13 -0.07 -0.00 -0.09 -0.04 0.93 0.73 1whwA20 LEU 67 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1whwA20 HIS 68 H 0.13 0.38 0.22 -0.55 8.41 8.59 1whwA20 HIS 68 HA 0.05 0.16 0.92 -0.75 4.63 5.00 1whwA20 HIS 68 HB2 0.06 0.06 -0.06 -0.04 3.26 3.28 1whwA20 HIS 68 HB3 0.17 0.03 0.28 -0.04 3.20 3.64 1whwA20 HIS 68 HD2 0.03 0.03 -0.04 -0.04 6.97 6.95 1whwA20 HIS 68 HE1 -0.03 0.01 -0.06 -0.04 7.75 7.62 1whwA20 TYR 69 H -0.06 0.21 0.01 -0.55 8.29 7.90 1whwA20 TYR 69 HA -0.18 0.24 0.99 -0.75 4.56 4.85 1whwA20 TYR 69 HB2 -0.06 -0.06 -0.02 -0.04 3.06 2.88 1whwA20 TYR 69 HB3 -0.09 -0.01 0.16 -0.04 2.98 2.99 1whwA20 TYR 69 HD2 -0.04 -0.03 -0.05 -0.04 7.15 6.99 1whwA20 TYR 69 HE2 0.01 0.03 -0.13 -0.04 6.85 6.72 1whwA20 PRO 70 HA -0.29 0.04 0.43 -0.51 4.44 4.11 1whwA20 PRO 70 HB2 -0.16 -0.04 -0.03 -0.04 2.28 2.00 1whwA20 PRO 70 HB3 -0.11 0.03 0.05 -0.04 2.02 1.95 1whwA20 PRO 70 HG2 -0.84 -0.06 0.26 -0.04 2.03 1.35 1whwA20 PRO 70 HG3 -1.52 0.00 0.04 -0.04 2.03 0.51 1whwA20 PRO 70 HD2 -0.44 0.15 0.49 -0.04 3.68 3.85 1whwA20 PRO 70 HD3 -0.40 0.13 0.06 -0.04 3.65 3.41 1whwA20 ILE 71 H -0.12 0.20 0.12 -0.55 8.25 7.90 1whwA20 ILE 71 HA -0.13 0.07 0.52 -0.75 4.18 3.88 1whwA20 ILE 71 HB -0.06 -0.02 -0.05 -0.04 1.89 1.73 1whwA20 ILE 71 HG12 -0.26 0.00 -0.93 -0.04 1.49 0.26 1whwA20 ILE 71 HG13 -0.02 -0.02 -0.16 -0.04 1.21 0.96 1whwA20 ILE 71 HG23 -0.03 0.01 -0.43 -0.04 0.93 0.44 1whwA20 ILE 71 HD13 -0.39 -0.01 -0.08 -0.04 0.88 0.36 1whwA20 ASP 72 H -0.03 0.50 0.02 -0.55 8.40 8.34 1whwA20 ASP 72 HA 0.01 0.05 0.46 -0.75 4.63 4.39 1whwA20 ASP 72 HB2 -0.01 0.24 0.25 -0.04 2.71 3.15 1whwA20 ASP 72 HB3 -0.00 -0.34 0.12 -0.04 2.70 2.44 1whwA20 SER 73 H 0.00 0.17 0.24 -0.55 8.46 8.32 1whwA20 SER 73 HA -0.00 0.20 0.53 -0.75 4.49 4.46 1whwA20 SER 73 HB2 0.00 0.02 0.16 -0.04 3.95 4.10 1whwA20 SER 73 HB3 0.00 0.00 0.05 -0.04 3.93 3.94 1whwA20 LEU 74 H -0.00 -0.12 -0.35 -0.55 8.37 7.35 1whwA20 LEU 74 HA -0.00 0.26 0.80 -0.75 4.35 4.66 1whwA20 LEU 74 HB2 -0.01 -0.10 0.12 -0.04 1.64 1.61 1whwA20 LEU 74 HB3 -0.01 0.08 0.01 -0.04 1.64 1.69 1whwA20 LEU 74 HG 0.00 -0.13 -0.05 -0.04 1.64 1.43 1whwA20 LEU 74 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1whwA20 LEU 74 HD23 0.00 0.03 -0.03 -0.04 0.89 0.85 1whwA20 THR 75 H -0.01 -0.04 0.04 -0.55 8.28 7.72 1whwA20 THR 75 HA -0.02 0.21 0.63 -0.75 4.39 4.46 1whwA20 THR 75 HB -0.05 0.07 0.10 -0.04 4.32 4.40 1whwA20 THR 75 HG23 -0.03 -0.01 0.01 -0.04 1.22 1.15 1whwA20 LYS 76 H -0.01 0.00 -0.33 -0.55 8.42 7.53 1whwA20 LYS 76 HA -0.01 0.20 0.25 -0.75 4.32 4.01 1whwA20 LYS 76 HB2 -0.00 0.22 -0.06 -0.04 1.87 1.99 1whwA20 LYS 76 HB3 0.00 -0.06 0.16 -0.04 1.79 1.86 1whwA20 LYS 76 HG2 -0.00 -0.01 -0.47 -0.04 1.46 0.94 1whwA20 LYS 76 HG3 -0.00 -0.01 -0.17 -0.04 1.46 1.25 1whwA20 LYS 76 HD2 0.00 -0.04 -0.01 -0.04 1.69 1.60 1whwA20 LYS 76 HD3 -0.00 0.02 -0.03 -0.04 1.68 1.62 1whwA20 LYS 76 HE2 -0.00 0.12 -0.03 -0.04 2.99 3.05 1whwA20 LYS 76 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 1whwA20 LYS 77 H -0.02 -0.06 -0.23 -0.55 8.42 7.56 1whwA20 LYS 77 HA 0.02 0.28 0.87 -0.75 4.32 4.73 1whwA20 LYS 77 HB2 -0.08 -0.13 -0.05 -0.04 1.87 1.57 1whwA20 LYS 77 HB3 -0.02 0.07 0.06 -0.04 1.79 1.86 1whwA20 LYS 77 HG2 0.02 0.10 -0.02 -0.04 1.46 1.51 1whwA20 LYS 77 HG3 -0.02 0.24 -0.42 -0.04 1.46 1.21 1whwA20 LYS 77 HD2 -0.12 -0.07 -0.03 -0.04 1.69 1.43 1whwA20 LYS 77 HD3 -0.09 -0.05 -0.01 -0.04 1.68 1.48 1whwA20 LYS 77 HE2 -0.02 0.09 -0.02 -0.04 2.99 3.00 1whwA20 LYS 77 HE3 -0.04 -0.06 -0.01 -0.04 2.99 2.83 1whwA20 PRO 78 HA -0.13 0.10 0.57 -0.51 4.44 4.46 1whwA20 PRO 78 HB2 -0.14 -0.23 0.06 -0.04 2.28 1.92 1whwA20 PRO 78 HB3 -0.63 0.23 0.16 -0.04 2.02 1.74 1whwA20 PRO 78 HG2 0.19 -0.01 0.01 -0.04 2.03 2.18 1whwA20 PRO 78 HG3 0.12 0.15 0.02 -0.04 2.03 2.27 1whwA20 PRO 78 HD2 0.13 0.13 0.31 -0.04 3.68 4.20 1whwA20 PRO 78 HD3 0.03 0.18 0.20 -0.04 3.65 4.02 1whwA20 LYS 79 H 0.06 0.19 0.19 -0.55 8.42 8.30 1whwA20 LYS 79 HA 0.16 0.18 0.63 -0.75 4.32 4.53 1whwA20 LYS 79 HB2 0.46 -0.00 0.03 -0.04 1.87 2.32 1whwA20 LYS 79 HB3 0.17 0.04 0.11 -0.04 1.79 2.07 1whwA20 LYS 79 HG2 0.15 0.02 0.01 -0.04 1.46 1.60 1whwA20 LYS 79 HG3 0.10 0.04 -0.02 -0.04 1.46 1.55 1whwA20 LYS 79 HD2 0.07 -0.06 0.03 -0.04 1.69 1.69 1whwA20 LYS 79 HD3 0.33 0.05 0.01 -0.04 1.68 2.03 1whwA20 LYS 79 HE2 0.17 0.04 -0.03 -0.04 2.99 3.12 1whwA20 LYS 79 HE3 0.07 -0.05 -0.03 -0.04 2.99 2.94 1whwA20 GLY 80 H 0.10 -0.00 -0.16 -0.55 8.43 7.83 1whwA20 GLY 80 HA2 0.07 0.25 0.29 -0.51 4.01 4.11 1whwA20 GLY 80 HA3 0.10 0.19 0.82 -0.51 4.01 4.61 1whwA20 PHE 81 H 0.03 0.12 0.17 -0.55 8.34 8.11 1whwA20 PHE 81 HA -0.11 0.17 0.69 -0.75 4.62 4.61 1whwA20 PHE 81 HB2 -0.10 0.14 0.21 -0.04 3.15 3.36 1whwA20 PHE 81 HB3 0.01 0.01 -0.34 -0.04 3.06 2.70 1whwA20 PHE 81 HD2 0.14 -0.02 -0.11 -0.04 7.28 7.25 1whwA20 PHE 81 HE2 0.22 -0.03 -0.07 -0.04 7.38 7.47 1whwA20 PHE 81 HZ 0.20 -0.01 -0.05 -0.04 7.32 7.41 1whwA20 ALA 82 H -0.14 0.67 0.36 -0.55 8.40 8.75 1whwA20 ALA 82 HA -0.12 0.12 0.67 -0.75 4.34 4.26 1whwA20 ALA 82 HB3 0.11 -0.02 0.02 -0.04 1.41 1.47 1whwA20 PHE 83 H 0.33 0.55 0.35 -0.55 8.34 9.02 1whwA20 PHE 83 HA 0.09 0.25 1.12 -0.75 4.62 5.32 1whwA20 PHE 83 HB2 -0.11 -0.04 0.12 -0.04 3.15 3.08 1whwA20 PHE 83 HB3 -0.01 0.01 -0.04 -0.04 3.06 2.98 1whwA20 PHE 83 HD2 -0.01 0.02 -0.09 -0.04 7.28 7.16 1whwA20 PHE 83 HE2 0.13 -0.02 -0.09 -0.04 7.38 7.35 1whwA20 PHE 83 HZ -0.18 -0.00 -0.04 -0.04 7.32 7.05 1whwA20 VAL 84 H 0.01 0.47 0.26 -0.55 8.24 8.42 1whwA20 VAL 84 HA -0.16 0.14 1.05 -0.75 4.13 4.40 1whwA20 VAL 84 HB -0.42 0.02 0.10 -0.04 2.12 1.78 1whwA20 VAL 84 HG13 -0.91 -0.01 -0.14 -0.04 0.97 -0.13 1whwA20 VAL 84 HG23 -1.02 0.00 -0.17 -0.04 0.95 -0.29 1whwA20 THR 85 H -0.13 0.61 0.27 -0.55 8.28 8.49 1whwA20 THR 85 HA 0.05 0.15 0.89 -0.75 4.39 4.73 1whwA20 THR 85 HB -0.03 -0.11 0.21 -0.04 4.32 4.35 1whwA20 THR 85 HG23 0.01 0.02 -0.13 -0.04 1.22 1.09 1whwA20 PHE 86 H 0.28 0.75 0.09 -0.55 8.34 8.91 1whwA20 PHE 86 HA 0.07 -0.02 0.55 -0.75 4.62 4.47 1whwA20 PHE 86 HB2 0.08 0.14 0.12 -0.04 3.15 3.45 1whwA20 PHE 86 HB3 0.18 -0.06 0.01 -0.04 3.06 3.15 1whwA20 PHE 86 HD2 0.08 0.13 -0.16 -0.04 7.28 7.30 1whwA20 PHE 86 HE2 0.03 0.07 -0.20 -0.04 7.38 7.24 1whwA20 PHE 86 HZ 0.33 -0.01 -0.12 -0.04 7.32 7.48 1whwA20 MET 87 H 0.32 0.43 0.21 -0.55 8.47 8.89 1whwA20 MET 87 HA -0.03 0.10 0.52 -0.75 4.52 4.35 1whwA20 MET 87 HB2 0.34 0.08 0.19 -0.04 2.15 2.73 1whwA20 MET 87 HB3 -0.33 -0.03 -0.00 -0.04 2.03 1.63 1whwA20 MET 87 HG2 -0.01 -0.04 -0.03 -0.04 2.63 2.51 1whwA20 MET 87 HG3 0.09 0.14 -0.33 -0.04 2.56 2.42 1whwA20 MET 87 HE3 -0.02 -0.01 0.01 -0.04 2.10 2.03 1whwA20 PHE 88 H 0.56 0.09 0.05 -0.55 8.34 8.49 1whwA20 PHE 88 HA 0.02 0.32 0.92 -0.75 4.62 5.12 1whwA20 PHE 88 HB2 -0.31 -0.09 0.10 -0.04 3.15 2.81 1whwA20 PHE 88 HB3 -0.19 -0.02 0.10 -0.04 3.06 2.91 1whwA20 PHE 88 HD2 0.14 -0.03 0.05 -0.04 7.28 7.40 1whwA20 PHE 88 HE2 0.09 0.03 0.01 -0.04 7.38 7.46 1whwA20 PHE 88 HZ 0.07 0.02 -0.00 -0.04 7.32 7.37 1whwA20 PRO 89 HA 0.03 0.11 0.33 -0.51 4.44 4.39 1whwA20 PRO 89 HB2 0.00 0.10 -0.12 -0.04 2.28 2.23 1whwA20 PRO 89 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 1whwA20 PRO 89 HG2 0.02 0.03 0.04 -0.04 2.03 2.07 1whwA20 PRO 89 HG3 0.01 0.08 0.02 -0.04 2.03 2.10 1whwA20 PRO 89 HD2 0.12 0.09 0.23 -0.04 3.68 4.08 1whwA20 PRO 89 HD3 0.01 0.28 0.15 -0.04 3.65 4.05 1whwA20 GLU 90 H -0.05 0.13 -0.19 -0.55 8.60 7.95 1whwA20 GLU 90 HA -0.05 0.14 0.38 -0.75 4.29 4.00 1whwA20 GLU 90 HB2 -0.11 0.08 0.00 -0.04 2.09 2.02 1whwA20 GLU 90 HB3 -0.10 0.04 0.08 -0.04 1.99 1.97 1whwA20 GLU 90 HG2 -0.50 -0.21 0.02 -0.04 2.34 1.61 1whwA20 GLU 90 HG3 -0.83 0.11 -0.04 -0.04 2.34 1.53 1whwA20 HIS 91 H -0.39 0.08 -0.22 -0.55 8.41 7.34 1whwA20 HIS 91 HA -0.04 0.12 0.41 -0.75 4.63 4.37 1whwA20 HIS 91 HB2 0.02 -0.00 -0.03 -0.04 3.26 3.21 1whwA20 HIS 91 HB3 0.01 0.15 -0.16 -0.04 3.20 3.15 1whwA20 HIS 91 HD2 -0.01 0.05 0.00 -0.04 6.97 6.96 1whwA20 HIS 91 HE1 -0.73 0.01 0.06 -0.04 7.75 7.05 1whwA20 ALA 92 H -0.10 0.27 -0.30 -0.55 8.40 7.72 1whwA20 ALA 92 HA -0.84 0.01 0.27 -0.75 4.34 3.02 1whwA20 ALA 92 HB3 -0.03 0.07 0.03 -0.04 1.41 1.43 1whwA20 VAL 93 H -0.07 0.30 -0.61 -0.55 8.24 7.31 1whwA20 VAL 93 HA 0.08 0.07 0.52 -0.75 4.13 4.04 1whwA20 VAL 93 HB -0.00 0.11 0.16 -0.04 2.12 2.35 1whwA20 VAL 93 HG13 0.05 -0.01 -0.04 -0.04 0.97 0.93 1whwA20 VAL 93 HG23 0.01 -0.05 0.01 -0.04 0.95 0.88 1whwA20 LYS 94 H -0.03 0.42 0.06 -0.55 8.42 8.32 1whwA20 LYS 94 HA -0.01 0.05 0.38 -0.75 4.32 3.98 1whwA20 LYS 94 HB2 0.05 0.00 0.14 -0.04 1.87 2.02 1whwA20 LYS 94 HB3 0.06 0.07 0.20 -0.04 1.79 2.08 1whwA20 LYS 94 HG2 0.17 -0.03 -0.20 -0.04 1.46 1.35 1whwA20 LYS 94 HG3 0.08 -0.01 0.04 -0.04 1.46 1.52 1whwA20 LYS 94 HD2 0.13 -0.01 0.04 -0.04 1.69 1.81 1whwA20 LYS 94 HD3 0.31 0.02 0.01 -0.04 1.68 1.98 1whwA20 LYS 94 HE2 0.07 0.05 0.01 -0.04 2.99 3.08 1whwA20 LYS 94 HE3 0.13 -0.03 -0.02 -0.04 2.99 3.03 1whwA20 ALA 95 H -0.22 0.61 -0.27 -0.55 8.40 7.97 1whwA20 ALA 95 HA -1.14 0.02 0.46 -0.75 4.34 2.93 1whwA20 ALA 95 HB3 -0.66 0.05 -0.00 -0.04 1.41 0.76 1whwA20 TYR 96 H -0.05 0.39 -0.22 -0.55 8.29 7.87 1whwA20 TYR 96 HA -0.06 -0.09 0.34 -0.75 4.56 3.99 1whwA20 TYR 96 HB2 -0.04 -0.06 0.07 -0.04 3.06 2.98 1whwA20 TYR 96 HB3 -0.07 0.14 0.19 -0.04 2.98 3.21 1whwA20 TYR 96 HD2 -0.01 -0.05 -0.06 -0.04 7.15 6.98 1whwA20 TYR 96 HE2 0.00 0.07 -0.02 -0.04 6.85 6.86 1whwA20 ALA 97 H -0.13 0.27 -0.69 -0.55 8.40 7.31 1whwA20 ALA 97 HA -0.41 0.08 0.59 -0.75 4.34 3.85 1whwA20 ALA 97 HB3 -0.10 0.01 0.05 -0.04 1.41 1.33 1whwA20 GLU 98 H -0.10 0.27 -0.05 -0.55 8.60 8.18 1whwA20 GLU 98 HA -0.01 0.14 0.66 -0.75 4.29 4.33 1whwA20 GLU 98 HB2 0.22 -0.07 0.20 -0.04 2.09 2.40 1whwA20 GLU 98 HB3 0.16 -0.04 -0.01 -0.04 1.99 2.05 1whwA20 GLU 98 HG2 0.05 0.03 -0.02 -0.04 2.34 2.36 1whwA20 GLU 98 HG3 0.22 -0.05 0.01 -0.04 2.34 2.47 1whwA20 VAL 99 H -0.13 0.41 0.19 -0.55 8.24 8.15 1whwA20 VAL 99 HA 0.02 -0.04 0.29 -0.75 4.13 3.64 1whwA20 VAL 99 HB -0.03 0.01 0.01 -0.04 2.12 2.07 1whwA20 VAL 99 HG13 0.01 -0.04 -0.20 -0.04 0.97 0.70 1whwA20 VAL 99 HG23 -0.26 -0.02 0.04 -0.04 0.95 0.67 1whwA20 ASP 100 H -0.03 0.16 -0.26 -0.55 8.40 7.72 1whwA20 ASP 100 HA 0.01 -0.22 0.41 -0.75 4.63 4.07 1whwA20 ASP 100 HB2 0.05 -0.04 0.19 -0.04 2.71 2.87 1whwA20 ASP 100 HB3 -0.19 0.16 0.13 -0.04 2.70 2.76 1whwA20 GLY 101 H -0.03 0.13 0.48 -0.55 8.43 8.47 1whwA20 GLY 101 HA2 -0.07 -0.10 0.36 -0.51 4.01 3.69 1whwA20 GLY 101 HA3 -0.05 0.19 0.99 -0.51 4.01 4.63 1whwA20 GLN 102 H 0.01 0.18 0.40 -0.55 8.47 8.50 1whwA20 GLN 102 HA 0.02 0.13 1.03 -0.75 4.36 4.78 1whwA20 GLN 102 HB2 0.02 -0.07 0.09 -0.04 2.15 2.15 1whwA20 GLN 102 HB3 0.01 0.23 0.01 -0.04 2.02 2.23 1whwA20 GLN 102 HG2 -0.00 0.09 0.13 -0.04 2.40 2.58 1whwA20 GLN 102 HG3 0.01 -0.08 -0.31 -0.04 2.39 1.97 1whwA20 GLN 102 HE21 0.02 -0.04 -0.05 -0.04 6.97 6.86 1whwA20 GLN 102 HE22 0.03 0.06 -0.04 -0.04 7.69 7.69 1whwA20 VAL 103 H 0.04 0.16 0.19 -0.55 8.24 8.08 1whwA20 VAL 103 HA 0.08 0.17 0.74 -0.75 4.13 4.37 1whwA20 VAL 103 HB 0.04 0.02 0.08 -0.04 2.12 2.22 1whwA20 VAL 103 HG13 0.03 -0.05 -0.19 -0.04 0.97 0.72 1whwA20 VAL 103 HG23 0.03 0.04 -0.09 -0.04 0.95 0.89 1whwA20 PHE 104 H 0.13 0.45 0.23 -0.55 8.34 8.60 1whwA20 PHE 104 HA -0.03 0.15 0.90 -0.75 4.62 4.89 1whwA20 PHE 104 HB2 -0.03 0.10 -0.14 -0.04 3.15 3.03 1whwA20 PHE 104 HB3 -0.03 0.05 0.17 -0.04 3.06 3.21 1whwA20 PHE 104 HD2 -0.04 0.04 0.03 -0.04 7.28 7.27 1whwA20 PHE 104 HE2 -0.05 -0.02 -0.05 -0.04 7.38 7.22 1whwA20 PHE 104 HZ -0.06 -0.03 -0.08 -0.04 7.32 7.11 1whwA20 GLN 105 H -0.28 0.24 0.11 -0.55 8.47 7.99 1whwA20 GLN 105 HA -0.22 0.06 0.31 -0.75 4.36 3.76 1whwA20 GLN 105 HB2 -0.35 0.12 -0.14 -0.04 2.15 1.74 1whwA20 GLN 105 HB3 -0.22 0.02 0.19 -0.04 2.02 1.96 1whwA20 GLN 105 HG2 -0.49 0.04 0.04 -0.04 2.40 1.94 1whwA20 GLN 105 HG3 -1.32 -0.02 -0.13 -0.04 2.39 0.87 1whwA20 GLN 105 HE21 -0.41 -0.02 -0.08 -0.04 6.97 6.41 1whwA20 GLN 105 HE22 -0.13 0.06 -0.28 -0.04 7.69 7.30 1whwA20 GLY 106 H -0.05 -0.02 -0.49 -0.55 8.43 7.32 1whwA20 GLY 106 HA2 -0.02 -0.00 0.20 -0.51 4.01 3.68 1whwA20 GLY 106 HA3 -0.04 0.14 0.55 -0.51 4.01 4.16 1whwA20 ARG 107 H 0.01 -0.00 -0.19 -0.55 8.46 7.72 1whwA20 ARG 107 HA -0.01 0.13 0.89 -0.75 4.34 4.61 1whwA20 ARG 107 HB2 0.01 0.18 0.15 -0.04 1.90 2.21 1whwA20 ARG 107 HB3 0.01 0.36 0.03 -0.04 1.80 2.16 1whwA20 ARG 107 HG2 -0.08 0.11 -0.28 -0.04 1.67 1.38 1whwA20 ARG 107 HG3 -0.13 -0.20 -0.11 -0.04 1.67 1.20 1whwA20 ARG 107 HD2 -0.12 -0.06 -0.24 -0.04 3.22 2.76 1whwA20 ARG 107 HD3 -0.06 -0.00 0.05 -0.04 3.22 3.18 1whwA20 MET 108 H 0.03 0.16 0.07 -0.55 8.47 8.18 1whwA20 MET 108 HA 0.10 0.04 0.44 -0.75 4.52 4.35 1whwA20 MET 108 HB2 0.09 -0.04 0.11 -0.04 2.15 2.27 1whwA20 MET 108 HB3 0.17 -0.00 0.14 -0.04 2.03 2.30 1whwA20 MET 108 HG2 0.09 -0.03 -0.07 -0.04 2.63 2.58 1whwA20 MET 108 HG3 0.21 -0.01 -0.04 -0.04 2.56 2.67 1whwA20 MET 108 HE3 0.02 -0.01 -0.24 -0.04 2.10 1.82 1whwA20 LEU 109 H 0.11 0.40 0.49 -0.55 8.37 8.83 1whwA20 LEU 109 HA 0.10 0.18 0.58 -0.75 4.35 4.46 1whwA20 LEU 109 HB2 0.05 0.08 0.21 -0.04 1.64 1.94 1whwA20 LEU 109 HB3 0.05 -0.08 -0.02 -0.04 1.64 1.55 1whwA20 LEU 109 HG 0.12 0.12 0.19 -0.04 1.64 2.03 1whwA20 LEU 109 HD13 -0.13 -0.04 -0.09 -0.04 0.93 0.62 1whwA20 LEU 109 HD23 0.08 0.08 -0.07 -0.04 0.89 0.94 1whwA20 HIS 110 H 0.14 0.23 0.11 -0.55 8.41 8.35 1whwA20 HIS 110 HA 0.03 0.15 0.98 -0.75 4.63 5.03 1whwA20 HIS 110 HB2 -0.00 -0.08 0.10 -0.04 3.26 3.24 1whwA20 HIS 110 HB3 0.03 0.05 -0.04 -0.04 3.20 3.21 1whwA20 HIS 110 HD2 0.03 -0.01 -0.04 -0.04 6.97 6.90 1whwA20 HIS 110 HE1 0.02 -0.07 -0.10 -0.04 7.75 7.56 1whwA20 VAL 111 H 0.09 0.17 0.16 -0.55 8.24 8.11 1whwA20 VAL 111 HA 0.06 0.33 1.04 -0.75 4.13 4.81 1whwA20 VAL 111 HB 0.26 0.07 0.10 -0.04 2.12 2.50 1whwA20 VAL 111 HG13 0.15 0.00 -0.05 -0.04 0.97 1.03 1whwA20 VAL 111 HG23 0.12 -0.06 -0.24 -0.04 0.95 0.73 1whwA20 LEU 112 H 0.06 0.44 0.35 -0.55 8.37 8.68 1whwA20 LEU 112 HA -0.04 0.20 0.78 -0.75 4.35 4.53 1whwA20 LEU 112 HB2 0.19 -0.06 -0.01 -0.04 1.64 1.72 1whwA20 LEU 112 HB3 0.05 0.08 0.04 -0.04 1.64 1.77 1whwA20 LEU 112 HG 0.14 0.09 -0.60 -0.04 1.64 1.23 1whwA20 LEU 112 HD13 0.18 -0.02 -0.12 -0.04 0.93 0.93 1whwA20 LEU 112 HD23 0.10 0.01 0.05 -0.04 0.89 1.01 1whwA20 PRO 113 HA -0.27 0.03 0.53 -0.51 4.44 4.23 1whwA20 PRO 113 HB2 -0.12 0.05 -0.05 -0.04 2.28 2.13 1whwA20 PRO 113 HB3 -0.34 0.02 0.08 -0.04 2.02 1.74 1whwA20 PRO 113 HG2 -0.08 0.02 0.11 -0.04 2.03 2.04 1whwA20 PRO 113 HG3 -0.12 0.05 0.07 -0.04 2.03 1.99 1whwA20 PRO 113 HD2 -0.08 0.10 0.24 -0.04 3.68 3.90 1whwA20 PRO 113 HD3 -0.54 0.18 0.18 -0.04 3.65 3.43 1whwA20 SER 114 H -0.04 0.20 0.31 -0.55 8.46 8.39 1whwA20 SER 114 HA 0.02 0.11 0.73 -0.75 4.49 4.61 1whwA20 SER 114 HB2 0.15 -0.07 -0.05 -0.04 3.95 3.94 1whwA20 SER 114 HB3 0.06 0.30 0.15 -0.04 3.93 4.40 1whwA20 THR 115 H -0.01 0.23 0.19 -0.55 8.28 8.14 1whwA20 THR 115 HA -0.01 0.12 0.75 -0.75 4.39 4.49 1whwA20 THR 115 HB -0.02 -0.02 -0.01 -0.04 4.32 4.23 1whwA20 THR 115 HG23 -0.02 0.06 -0.24 -0.04 1.22 0.98 1whwA20 ILE 116 H -0.02 0.19 0.08 -0.55 8.25 7.95 1whwA20 ILE 116 HA -0.03 0.04 0.37 -0.75 4.18 3.80 1whwA20 ILE 116 HB -0.02 0.01 0.17 -0.04 1.89 2.01 1whwA20 ILE 116 HG12 -0.02 0.03 0.02 -0.04 1.49 1.48 1whwA20 ILE 116 HG13 -0.03 -0.00 0.02 -0.04 1.21 1.16 1whwA20 ILE 116 HG23 -0.03 0.02 -0.07 -0.04 0.93 0.81 1whwA20 ILE 116 HD13 -0.02 0.01 0.05 -0.04 0.88 0.88 1whwA20 LYS 117 H -0.04 0.30 0.45 -0.55 8.42 8.58 1whwA20 LYS 117 HA -0.03 0.04 0.31 -0.75 4.32 3.87 1whwA20 LYS 117 HB2 -0.04 -0.05 0.01 -0.04 1.87 1.76 1whwA20 LYS 117 HB3 -0.03 0.07 -0.02 -0.04 1.79 1.77 1whwA20 LYS 117 HG2 -0.03 0.01 0.13 -0.04 1.46 1.53 1whwA20 LYS 117 HG3 -0.03 -0.00 0.07 -0.04 1.46 1.45 1whwA20 LYS 117 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 1whwA20 LYS 117 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.64 1whwA20 LYS 117 HE2 -0.03 -0.01 0.00 -0.04 2.99 2.92 1whwA20 LYS 117 HE3 -0.03 0.00 0.01 -0.04 2.99 2.93 1whwA20 LYS 118 H -0.02 0.02 -0.98 -0.55 8.42 6.88 1whwA20 LYS 118 HA -0.01 0.14 0.82 -0.75 4.32 4.51 1whwA20 LYS 118 HB2 -0.02 0.11 -0.11 -0.04 1.87 1.82 1whwA20 LYS 118 HB3 -0.01 -0.07 -0.06 -0.04 1.79 1.61 1whwA20 LYS 118 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1whwA20 LYS 118 HG3 -0.01 0.03 -0.05 -0.04 1.46 1.39 1whwA20 LYS 118 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.54 1whwA20 LYS 118 HD3 -0.01 -0.00 -0.13 -0.04 1.68 1.50 1whwA20 LYS 118 HE2 -0.01 -0.00 -0.13 -0.04 2.99 2.80 1whwA20 LYS 118 HE3 -0.01 -0.01 -0.07 -0.04 2.99 2.87 1whwA20 GLU 119 H -0.01 0.22 0.01 -0.55 8.60 8.27 1whwA20 GLU 119 HA -0.01 0.19 0.87 -0.75 4.29 4.59 1whwA20 GLU 119 HB2 -0.01 0.00 -0.18 -0.04 2.09 1.86 1whwA20 GLU 119 HB3 -0.01 -0.01 0.16 -0.04 1.99 2.09 1whwA20 GLU 119 HG2 -0.00 -0.00 -0.14 -0.04 2.34 2.16 1whwA20 GLU 119 HG3 -0.01 0.03 -0.02 -0.04 2.34 2.30 1whwA20 ALA 120 H -0.00 0.32 -0.01 -0.55 8.40 8.17 1whwA20 ALA 120 HA -0.00 0.08 0.54 -0.75 4.34 4.21 1whwA20 ALA 120 HB3 -0.00 0.04 -0.07 -0.04 1.41 1.34 1whwA20 SER 121 H 0.00 0.10 0.12 -0.55 8.46 8.13 1whwA20 SER 121 HA 0.01 0.05 0.45 -0.75 4.49 4.24 1whwA20 SER 121 HB2 0.01 0.05 0.02 -0.04 3.95 3.98 1whwA20 SER 121 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 1whwA20 GLN 122 H 0.01 0.19 0.24 -0.55 8.47 8.36 1whwA20 GLN 122 HA 0.00 0.16 0.86 -0.75 4.36 4.63 1whwA20 GLN 122 HB2 0.00 0.03 -0.01 -0.04 2.15 2.14 1whwA20 GLN 122 HB3 0.00 0.04 -0.15 -0.04 2.02 1.87 1whwA20 GLN 122 HG2 0.00 0.03 0.09 -0.04 2.40 2.48 1whwA20 GLN 122 HG3 0.01 -0.00 -0.02 -0.04 2.39 2.34 1whwA20 GLN 122 HE21 -0.00 0.06 -0.02 -0.04 6.97 6.97 1whwA20 GLN 122 HE22 -0.01 -0.04 -0.06 -0.04 7.69 7.54 1whwA20 SER 123 H 0.00 0.29 0.16 -0.55 8.46 8.37 1whwA20 SER 123 HA 0.01 0.06 0.56 -0.75 4.49 4.36 1whwA20 SER 123 HB2 0.01 -0.01 0.04 -0.04 3.95 3.94 1whwA20 SER 123 HB3 0.01 0.12 -0.07 -0.04 3.93 3.95 1whwA20 GLY 124 H 0.01 0.09 0.11 -0.55 8.43 8.09 1whwA20 GLY 124 HA2 0.01 -0.00 0.43 -0.51 4.01 3.93 1whwA20 GLY 124 HA3 0.00 0.14 0.66 -0.51 4.01 4.30 1whwA20 PRO 125 HA 0.00 0.13 0.38 -0.51 4.44 4.45 1whwA20 PRO 125 HB2 0.00 -0.00 -0.01 -0.04 2.28 2.23 1whwA20 PRO 125 HB3 0.00 0.05 0.09 -0.04 2.02 2.12 1whwA20 PRO 125 HG2 0.00 0.01 -0.03 -0.04 2.03 1.97 1whwA20 PRO 125 HG3 0.00 0.04 0.04 -0.04 2.03 2.07 1whwA20 PRO 125 HD2 0.00 0.10 0.21 -0.04 3.68 3.95 1whwA20 PRO 125 HD3 0.00 0.12 0.17 -0.04 3.65 3.91 1whwA20 SER 126 H 0.00 0.15 0.10 -0.55 8.46 8.17 1whwA20 SER 126 HA 0.00 0.21 0.93 -0.75 4.49 4.88 1whwA20 SER 126 HB2 0.00 -0.06 0.13 -0.04 3.95 3.98 1whwA20 SER 126 HB3 0.00 -0.00 -0.03 -0.04 3.93 3.86 1whwA20 SER 127 H 0.00 0.27 0.06 -0.55 8.46 8.25 1whwA20 SER 127 HA 0.00 0.15 0.97 -0.75 4.49 4.86 1whwA20 SER 127 HB2 0.00 0.02 -0.08 -0.04 3.95 3.86 1whwA20 SER 127 HB3 0.00 0.03 0.09 -0.04 3.93 4.01 1whwA20 GLY 128 H 0.00 0.18 0.04 -0.55 8.43 8.10 1whwA20 GLY 128 HA2 0.00 0.05 0.18 -0.51 4.01 3.73 1whwA20 GLY 128 HA3 0.00 0.06 0.15 -0.51 4.01 3.71