============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 10 0.840 22.969 37.340 124.458 -99.200 -91.000 HIS 13 0.900 28.657 37.184 134.238 -99.200 -91.000 TYR 26 0.840 23.074 32.801 119.445 -99.200 -91.000 PHE 30 1.000 25.256 33.730 109.652 -99.200 -91.000 HIS 31 0.900 23.584 29.397 102.434 -99.200 -91.000 HIS 34 0.900 32.267 37.218 103.882 -99.200 -91.000 PHE 56 1.000 25.921 22.596 109.359 -99.200 -91.000 TRP 60 1.040 20.295 21.599 105.665 -99.200 -91.000 TRP6 60 1.020 22.038 20.007 105.857 -99.200 -91.000 PHE 62 1.000 26.810 28.071 107.343 -99.200 -91.000 TYR 63 0.840 25.169 27.733 115.844 -99.200 -91.000 HIS 67 0.900 33.272 36.180 123.163 -99.200 -91.000 PHE 70 1.000 28.564 45.454 128.422 -99.200 -91.000 TYR 78 0.840 28.683 49.579 125.695 -99.200 -91.000 HIS 84 0.900 24.041 37.102 105.322 -99.200 -91.000 TYR 94 0.840 21.905 51.792 118.726 -99.200 -91.000 TRP 95 1.040 22.859 45.361 126.297 -99.200 -91.000 TRP6 95 1.020 23.602 46.662 128.125 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wbyB1 ILE 1 HA 0.05 -0.08 0.22 -0.75 4.18 3.61 1wbyB1 ILE 1 HB 0.01 -0.03 0.04 -0.04 1.89 1.86 1wbyB1 ILE 1 HG12 0.03 0.02 -0.16 -0.04 1.49 1.34 1wbyB1 ILE 1 HG13 0.04 -0.02 0.03 -0.04 1.21 1.22 1wbyB1 ILE 1 HG23 -0.02 -0.01 -0.06 -0.04 0.93 0.80 1wbyB1 ILE 1 HD13 0.01 -0.01 -0.01 -0.04 0.88 0.82 1wbyB1 GLN 2 H 0.08 0.16 0.14 -0.55 8.47 8.30 1wbyB1 GLN 2 HA 0.24 0.24 0.92 -0.75 4.36 5.01 1wbyB1 GLN 2 HB2 0.08 -0.06 0.01 -0.04 2.15 2.15 1wbyB1 GLN 2 HB3 0.13 0.01 0.03 -0.04 2.02 2.15 1wbyB1 GLN 2 HG2 0.10 0.09 -0.11 -0.04 2.40 2.44 1wbyB1 GLN 2 HG3 0.07 -0.02 -0.45 -0.04 2.39 1.94 1wbyB1 GLN 2 HE21 -0.04 -0.02 -0.07 -0.04 6.97 6.79 1wbyB1 GLN 2 HE22 -0.01 0.01 -0.05 -0.04 7.69 7.60 1wbyB1 LYS 3 H 0.31 0.67 0.37 -0.55 8.42 9.22 1wbyB1 LYS 3 HA 0.14 0.16 1.13 -0.75 4.32 4.99 1wbyB1 LYS 3 HB2 0.22 -0.23 -0.01 -0.04 1.87 1.82 1wbyB1 LYS 3 HB3 0.13 0.33 0.00 -0.04 1.79 2.21 1wbyB1 LYS 3 HG2 0.11 0.09 -0.35 -0.04 1.46 1.26 1wbyB1 LYS 3 HG3 0.13 -0.03 -0.23 -0.04 1.46 1.29 1wbyB1 LYS 3 HD2 0.08 0.05 -0.01 -0.04 1.69 1.76 1wbyB1 LYS 3 HD3 0.06 -0.03 -0.08 -0.04 1.68 1.59 1wbyB1 LYS 3 HE2 0.08 -0.02 -0.18 -0.04 2.99 2.84 1wbyB1 LYS 3 HE3 0.09 0.08 -0.26 -0.04 2.99 2.85 1wbyB1 THR 4 H 0.11 0.11 0.18 -0.55 8.28 8.13 1wbyB1 THR 4 HA 0.13 0.05 0.50 -0.75 4.39 4.32 1wbyB1 THR 4 HB 0.06 -0.04 0.13 -0.04 4.32 4.43 1wbyB1 THR 4 HG23 0.06 0.04 -0.04 -0.04 1.22 1.24 1wbyB1 PRO 5 HA 0.12 0.32 0.43 -0.51 4.44 4.80 1wbyB1 PRO 5 HB2 -0.06 -0.01 -0.15 -0.04 2.28 2.02 1wbyB1 PRO 5 HB3 -0.20 0.01 -0.01 -0.04 2.02 1.78 1wbyB1 PRO 5 HG2 -0.04 -0.01 0.01 -0.04 2.03 1.94 1wbyB1 PRO 5 HG3 -0.23 -0.00 -0.05 -0.04 2.03 1.71 1wbyB1 PRO 5 HD2 0.06 0.01 0.20 -0.04 3.68 3.90 1wbyB1 PRO 5 HD3 -0.35 0.20 0.18 -0.04 3.65 3.64 1wbyB1 GLN 6 H 0.06 0.44 0.20 -0.55 8.47 8.62 1wbyB1 GLN 6 HA 0.03 0.13 0.71 -0.75 4.36 4.47 1wbyB1 GLN 6 HB2 0.00 -0.10 0.02 -0.04 2.15 2.03 1wbyB1 GLN 6 HB3 0.02 -0.01 0.01 -0.04 2.02 2.00 1wbyB1 GLN 6 HG2 0.03 0.04 0.02 -0.04 2.40 2.45 1wbyB1 GLN 6 HG3 0.03 0.12 -0.07 -0.04 2.39 2.43 1wbyB1 GLN 6 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1wbyB1 GLN 6 HE22 0.02 0.07 -0.02 -0.04 7.69 7.72 1wbyB1 ILE 7 H 0.04 0.23 0.07 -0.55 8.25 8.04 1wbyB1 ILE 7 HA 0.04 0.30 0.90 -0.75 4.18 4.67 1wbyB1 ILE 7 HB 0.03 -0.03 -0.01 -0.04 1.89 1.84 1wbyB1 ILE 7 HG12 -0.02 0.01 -0.26 -0.04 1.49 1.18 1wbyB1 ILE 7 HG13 0.00 -0.07 -0.88 -0.04 1.21 0.22 1wbyB1 ILE 7 HG23 0.04 -0.01 -0.27 -0.04 0.93 0.65 1wbyB1 ILE 7 HD13 -0.01 0.01 -0.15 -0.04 0.88 0.68 1wbyB1 GLN 8 H 0.17 0.56 0.26 -0.55 8.47 8.91 1wbyB1 GLN 8 HA 0.16 0.17 0.87 -0.75 4.36 4.81 1wbyB1 GLN 8 HB2 0.33 -0.03 0.11 -0.04 2.15 2.52 1wbyB1 GLN 8 HB3 0.18 0.06 -0.05 -0.04 2.02 2.16 1wbyB1 GLN 8 HG2 0.08 0.07 0.01 -0.04 2.40 2.53 1wbyB1 GLN 8 HG3 0.11 -0.04 -0.17 -0.04 2.39 2.26 1wbyB1 GLN 8 HE21 -0.12 0.00 -0.03 -0.04 6.97 6.79 1wbyB1 GLN 8 HE22 -0.02 0.06 0.00 -0.04 7.69 7.69 1wbyB1 VAL 9 H 0.24 0.24 0.12 -0.55 8.24 8.29 1wbyB1 VAL 9 HA 0.12 0.41 1.01 -0.75 4.13 4.92 1wbyB1 VAL 9 HB 0.26 -0.00 -0.05 -0.04 2.12 2.28 1wbyB1 VAL 9 HG13 0.09 -0.01 -0.14 -0.04 0.97 0.87 1wbyB1 VAL 9 HG23 0.08 0.02 -0.21 -0.04 0.95 0.81 1wbyB1 TYR 10 H -0.20 0.57 0.30 -0.55 8.29 8.41 1wbyB1 TYR 10 HA 0.46 0.01 0.62 -0.75 4.56 4.90 1wbyB1 TYR 10 HB2 0.14 0.08 0.03 -0.04 3.06 3.26 1wbyB1 TYR 10 HB3 0.15 0.14 -0.23 -0.04 2.98 3.01 1wbyB1 TYR 10 HD2 0.05 0.04 -0.51 -0.04 7.15 6.69 1wbyB1 TYR 10 HE2 0.02 -0.00 -0.15 -0.04 6.85 6.67 1wbyB1 SER 11 H 0.35 0.15 0.15 -0.55 8.46 8.56 1wbyB1 SER 11 HA -0.28 0.19 1.00 -0.75 4.49 4.65 1wbyB1 SER 11 HB2 0.15 -0.06 0.16 -0.04 3.95 4.15 1wbyB1 SER 11 HB3 -0.08 -0.11 0.05 -0.04 3.93 3.74 1wbyB1 ARG 12 H -0.11 0.49 0.35 -0.55 8.46 8.65 1wbyB1 ARG 12 HA -0.11 0.09 0.51 -0.75 4.34 4.07 1wbyB1 ARG 12 HB2 -0.22 -0.01 0.09 -0.04 1.90 1.72 1wbyB1 ARG 12 HB3 -0.34 -0.12 0.19 -0.04 1.80 1.49 1wbyB1 ARG 12 HG2 -1.07 0.03 -0.26 -0.04 1.67 0.33 1wbyB1 ARG 12 HG3 -0.29 0.01 0.02 -0.04 1.67 1.37 1wbyB1 ARG 12 HD2 -0.20 -0.02 -0.04 -0.04 3.22 2.92 1wbyB1 ARG 12 HD3 -0.18 -0.00 -0.05 -0.04 3.22 2.95 1wbyB1 HIS 13 H -0.01 -0.00 0.03 -0.55 8.41 7.88 1wbyB1 HIS 13 HA 0.04 0.18 0.73 -0.75 4.63 4.84 1wbyB1 HIS 13 HB2 0.02 -0.01 0.02 -0.04 3.26 3.25 1wbyB1 HIS 13 HB3 0.02 0.08 0.08 -0.04 3.20 3.34 1wbyB1 HIS 13 HD2 -0.01 -0.08 0.05 -0.04 6.97 6.89 1wbyB1 HIS 13 HE1 -0.01 -0.00 -0.05 -0.04 7.75 7.64 1wbyB1 PRO 14 HA 0.16 0.10 0.47 -0.51 4.44 4.66 1wbyB1 PRO 14 HB2 0.08 -0.00 0.01 -0.04 2.28 2.33 1wbyB1 PRO 14 HB3 0.09 0.04 0.08 -0.04 2.02 2.19 1wbyB1 PRO 14 HG2 0.07 0.01 0.07 -0.04 2.03 2.14 1wbyB1 PRO 14 HG3 0.08 0.06 0.06 -0.04 2.03 2.20 1wbyB1 PRO 14 HD2 0.13 0.07 0.18 -0.04 3.68 4.02 1wbyB1 PRO 14 HD3 0.14 0.14 0.21 -0.04 3.65 4.11 1wbyB1 PRO 15 HA 0.12 0.09 0.33 -0.51 4.44 4.48 1wbyB1 PRO 15 HB2 0.40 -0.03 -0.06 -0.04 2.28 2.55 1wbyB1 PRO 15 HB3 0.57 0.00 0.06 -0.04 2.02 2.62 1wbyB1 PRO 15 HG2 0.19 -0.00 0.11 -0.04 2.03 2.29 1wbyB1 PRO 15 HG3 0.45 -0.01 0.14 -0.04 2.03 2.57 1wbyB1 PRO 15 HD2 0.15 0.09 0.20 -0.04 3.68 4.08 1wbyB1 PRO 15 HD3 0.26 0.15 0.27 -0.04 3.65 4.29 1wbyB1 GLU 16 H 0.03 0.30 0.14 -0.55 8.60 8.51 1wbyB1 GLU 16 HA 0.05 0.09 0.66 -0.75 4.29 4.34 1wbyB1 GLU 16 HB2 0.00 -0.02 0.08 -0.04 2.09 2.11 1wbyB1 GLU 16 HB3 0.01 0.02 0.02 -0.04 1.99 2.00 1wbyB1 GLU 16 HG2 0.03 0.02 -0.06 -0.04 2.34 2.29 1wbyB1 GLU 16 HG3 0.04 0.07 -0.52 -0.04 2.34 1.89 1wbyB1 ASN 17 H 0.04 0.11 0.02 -0.55 8.53 8.16 1wbyB1 ASN 17 HA 0.04 0.25 0.31 -0.75 4.76 4.61 1wbyB1 ASN 17 HB2 0.03 0.01 0.10 -0.04 2.88 2.98 1wbyB1 ASN 17 HB3 0.04 -0.05 0.04 -0.04 2.79 2.77 1wbyB1 ASN 17 HD21 0.05 0.06 -0.12 -0.04 7.03 6.98 1wbyB1 ASN 17 HD22 0.04 0.01 -0.03 -0.04 7.74 7.72 1wbyB1 GLY 18 H -0.01 0.61 0.28 -0.55 8.43 8.77 1wbyB1 GLY 18 HA2 -0.01 -0.06 0.34 -0.51 4.01 3.77 1wbyB1 GLY 18 HA3 -0.01 0.09 0.62 -0.51 4.01 4.20 1wbyB1 LYS 19 H -0.05 0.56 -0.12 -0.55 8.42 8.26 1wbyB1 LYS 19 HA -0.05 0.12 0.70 -0.75 4.32 4.33 1wbyB1 LYS 19 HB2 -0.03 0.02 0.03 -0.04 1.87 1.84 1wbyB1 LYS 19 HB3 -0.06 -0.03 0.09 -0.04 1.79 1.75 1wbyB1 LYS 19 HG2 -0.04 -0.01 0.04 -0.04 1.46 1.40 1wbyB1 LYS 19 HG3 -0.03 -0.05 -0.01 -0.04 1.46 1.32 1wbyB1 LYS 19 HD2 -0.06 -0.07 0.00 -0.04 1.69 1.52 1wbyB1 LYS 19 HD3 -0.06 0.03 -0.04 -0.04 1.68 1.57 1wbyB1 LYS 19 HE2 -0.07 0.15 0.05 -0.04 2.99 3.08 1wbyB1 LYS 19 HE3 -0.05 -0.09 0.05 -0.04 2.99 2.85 1wbyB1 PRO 20 HA -0.16 0.05 0.54 -0.51 4.44 4.36 1wbyB1 PRO 20 HB2 -0.05 -0.00 0.05 -0.04 2.28 2.24 1wbyB1 PRO 20 HB3 -0.05 -0.01 0.09 -0.04 2.02 2.00 1wbyB1 PRO 20 HG2 -0.04 0.01 0.11 -0.04 2.03 2.06 1wbyB1 PRO 20 HG3 -0.05 0.02 0.09 -0.04 2.03 2.06 1wbyB1 PRO 20 HD2 -0.05 0.06 0.26 -0.04 3.68 3.90 1wbyB1 PRO 20 HD3 -0.05 0.32 0.36 -0.04 3.65 4.24 1wbyB1 ASN 21 H -0.17 0.52 0.46 -0.55 8.53 8.79 1wbyB1 ASN 21 HA 0.06 0.10 0.77 -0.75 4.76 4.94 1wbyB1 ASN 21 HB2 -0.29 0.18 -0.22 -0.04 2.88 2.51 1wbyB1 ASN 21 HB3 -0.44 -0.04 -0.03 -0.04 2.79 2.23 1wbyB1 ASN 21 HD21 0.14 0.26 -0.31 -0.04 7.03 7.09 1wbyB1 ASN 21 HD22 -0.02 -0.02 -0.13 -0.04 7.74 7.54 1wbyB1 ILE 22 H 0.12 0.11 0.25 -0.55 8.25 8.18 1wbyB1 ILE 22 HA 0.09 0.31 1.05 -0.75 4.18 4.88 1wbyB1 ILE 22 HB -0.08 -0.13 0.16 -0.04 1.89 1.80 1wbyB1 ILE 22 HG12 0.08 -0.10 -0.36 -0.04 1.49 1.07 1wbyB1 ILE 22 HG13 0.00 0.02 -0.06 -0.04 1.21 1.13 1wbyB1 ILE 22 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 1wbyB1 ILE 22 HD13 0.05 0.02 -0.07 -0.04 0.88 0.84 1wbyB1 LEU 23 H -0.20 0.64 0.23 -0.55 8.37 8.50 1wbyB1 LEU 23 HA -0.72 0.14 0.98 -0.75 4.35 4.00 1wbyB1 LEU 23 HB2 -2.20 -0.04 -0.07 -0.04 1.64 -0.72 1wbyB1 LEU 23 HB3 -0.68 -0.01 0.00 -0.04 1.64 0.91 1wbyB1 LEU 23 HG -0.60 0.11 -0.23 -0.04 1.64 0.88 1wbyB1 LEU 23 HD13 -1.59 0.00 -0.21 -0.04 0.93 -0.90 1wbyB1 LEU 23 HD23 -0.66 -0.02 -0.15 -0.04 0.89 0.02 1wbyB1 ASN 24 H -0.57 0.78 0.37 -0.55 8.53 8.56 1wbyB1 ASN 24 HA -0.22 0.27 1.05 -0.75 4.76 5.11 1wbyB1 ASN 24 HB2 -1.51 0.11 0.05 -0.04 2.88 1.49 1wbyB1 ASN 24 HB3 -0.59 -0.02 -0.07 -0.04 2.79 2.07 1wbyB1 ASN 24 HD21 -0.21 -0.06 -0.16 -0.04 7.03 6.57 1wbyB1 ASN 24 HD22 -0.48 0.09 -0.30 -0.04 7.74 7.01 1wbyB1 CYS 25 H -0.07 0.85 0.31 -0.55 8.50 9.04 1wbyB1 CYS 25 HA 0.02 0.29 0.94 -0.75 4.58 5.08 1wbyB1 CYS 25 HB2 -0.06 -0.02 -0.09 -0.04 2.97 2.76 1wbyB1 CYS 25 HB3 -0.03 -0.05 0.11 -0.04 2.97 2.96 1wbyB1 TYR 26 H 0.29 0.72 0.25 -0.55 8.29 9.01 1wbyB1 TYR 26 HA 0.13 0.20 0.95 -0.75 4.56 5.08 1wbyB1 TYR 26 HB2 0.29 -0.02 -0.06 -0.04 3.06 3.23 1wbyB1 TYR 26 HB3 0.30 -0.03 0.16 -0.04 2.98 3.37 1wbyB1 TYR 26 HD2 0.10 0.01 -0.09 -0.04 7.15 7.14 1wbyB1 TYR 26 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 1wbyB1 VAL 27 H 0.06 0.72 0.41 -0.55 8.24 8.88 1wbyB1 VAL 27 HA -0.01 0.38 0.98 -0.75 4.13 4.72 1wbyB1 VAL 27 HB 0.07 -0.05 0.12 -0.04 2.12 2.21 1wbyB1 VAL 27 HG13 -0.10 0.02 -0.13 -0.04 0.97 0.72 1wbyB1 VAL 27 HG23 -0.01 -0.00 -0.23 -0.04 0.95 0.67 1wbyB1 THR 28 H 0.00 0.55 0.35 -0.55 8.28 8.64 1wbyB1 THR 28 HA 0.06 0.24 1.06 -0.75 4.39 5.00 1wbyB1 THR 28 HB -0.09 -0.09 0.10 -0.04 4.32 4.20 1wbyB1 THR 28 HG23 -0.64 -0.01 -0.26 -0.04 1.22 0.27 1wbyB1 GLN 29 H -0.01 0.16 0.09 -0.55 8.47 8.17 1wbyB1 GLN 29 HA 0.02 -0.06 0.27 -0.75 4.36 3.84 1wbyB1 GLN 29 HB2 0.04 -0.06 -0.52 -0.04 2.15 1.58 1wbyB1 GLN 29 HB3 0.06 0.14 0.17 -0.04 2.02 2.34 1wbyB1 GLN 29 HG2 0.01 -0.02 -0.07 -0.04 2.40 2.28 1wbyB1 GLN 29 HG3 0.02 0.03 0.00 -0.04 2.39 2.40 1wbyB1 GLN 29 HE21 -0.03 -0.04 -0.02 -0.04 6.97 6.84 1wbyB1 GLN 29 HE22 -0.03 0.00 -0.04 -0.04 7.69 7.58 1wbyB1 PHE 30 H -0.22 0.26 -0.17 -0.55 8.34 7.66 1wbyB1 PHE 30 HA 0.03 0.27 0.79 -0.75 4.62 4.95 1wbyB1 PHE 30 HB2 -0.61 0.09 -0.02 -0.04 3.15 2.58 1wbyB1 PHE 30 HB3 -0.22 -0.00 -0.24 -0.04 3.06 2.57 1wbyB1 PHE 30 HD2 -0.05 0.15 -0.39 -0.04 7.28 6.94 1wbyB1 PHE 30 HE2 -0.04 0.14 -0.17 -0.04 7.38 7.27 1wbyB1 PHE 30 HZ 0.02 -0.04 -0.22 -0.04 7.32 7.04 1wbyB1 HIS 31 H 0.39 0.40 0.26 -0.55 8.41 8.91 1wbyB1 HIS 31 HA 0.34 -0.00 0.23 -0.75 4.63 4.44 1wbyB1 HIS 31 HB2 0.20 0.04 -0.04 -0.04 3.26 3.42 1wbyB1 HIS 31 HB3 0.17 -0.03 0.02 -0.04 3.20 3.31 1wbyB1 HIS 31 HD2 0.10 0.22 -0.10 -0.04 6.97 7.14 1wbyB1 HIS 31 HE1 0.09 -0.04 0.03 -0.04 7.75 7.79 1wbyB1 PRO 32 HA -1.04 0.10 0.37 -0.51 4.44 3.36 1wbyB1 PRO 32 HB2 -0.20 -0.06 0.08 -0.04 2.28 2.06 1wbyB1 PRO 32 HB3 -0.43 0.06 0.14 -0.04 2.02 1.75 1wbyB1 PRO 32 HG2 -0.09 0.01 0.06 -0.04 2.03 1.97 1wbyB1 PRO 32 HG3 -0.11 0.05 0.09 -0.04 2.03 2.02 1wbyB1 PRO 32 HD2 -0.13 0.01 0.28 -0.04 3.68 3.80 1wbyB1 PRO 32 HD3 -0.01 0.17 0.30 -0.04 3.65 4.06 1wbyB1 PRO 33 HA -0.38 0.09 0.30 -0.51 4.44 3.94 1wbyB1 PRO 33 HB2 -0.37 0.02 -0.05 -0.04 2.28 1.84 1wbyB1 PRO 33 HB3 -1.63 0.05 0.09 -0.04 2.02 0.49 1wbyB1 PRO 33 HG2 -0.20 -0.02 0.10 -0.04 2.03 1.86 1wbyB1 PRO 33 HG3 -0.31 0.06 0.08 -0.04 2.03 1.82 1wbyB1 PRO 33 HD2 -0.32 0.09 0.23 -0.04 3.68 3.64 1wbyB1 PRO 33 HD3 -0.36 0.16 0.18 -0.04 3.65 3.60 1wbyB1 HIS 34 H 0.01 0.01 -0.20 -0.55 8.41 7.68 1wbyB1 HIS 34 HA -0.04 0.02 0.42 -0.75 4.63 4.28 1wbyB1 HIS 34 HB2 -0.07 -0.03 0.08 -0.04 3.26 3.19 1wbyB1 HIS 34 HB3 -0.07 -0.02 0.04 -0.04 3.20 3.10 1wbyB1 HIS 34 HD2 -0.07 -0.04 -0.24 -0.04 6.97 6.58 1wbyB1 HIS 34 HE1 -0.03 -0.01 -0.04 -0.04 7.75 7.62 1wbyB1 ILE 35 H -0.57 0.24 0.26 -0.55 8.25 7.64 1wbyB1 ILE 35 HA -0.19 0.17 0.71 -0.75 4.18 4.11 1wbyB1 ILE 35 HB -0.47 0.17 -0.36 -0.04 1.89 1.19 1wbyB1 ILE 35 HG12 -0.30 -0.05 -0.18 -0.04 1.49 0.92 1wbyB1 ILE 35 HG13 -0.22 0.11 0.01 -0.04 1.21 1.07 1wbyB1 ILE 35 HG23 -0.27 -0.01 -0.13 -0.04 0.93 0.48 1wbyB1 ILE 35 HD13 -1.01 -0.01 -0.15 -0.04 0.88 -0.34 1wbyB1 GLU 36 H -0.16 0.57 0.28 -0.55 8.60 8.74 1wbyB1 GLU 36 HA -0.15 0.15 0.88 -0.75 4.29 4.42 1wbyB1 GLU 36 HB2 -0.07 -0.04 0.17 -0.04 2.09 2.11 1wbyB1 GLU 36 HB3 -0.06 0.01 0.03 -0.04 1.99 1.92 1wbyB1 GLU 36 HG2 -0.06 0.02 0.00 -0.04 2.34 2.27 1wbyB1 GLU 36 HG3 -0.22 -0.01 -0.40 -0.04 2.34 1.67 1wbyB1 ILE 37 H -0.09 0.25 0.13 -0.55 8.25 8.00 1wbyB1 ILE 37 HA -0.08 0.31 1.08 -0.75 4.18 4.74 1wbyB1 ILE 37 HB -0.06 -0.02 0.04 -0.04 1.89 1.81 1wbyB1 ILE 37 HG12 -0.11 0.03 -0.17 -0.04 1.49 1.20 1wbyB1 ILE 37 HG13 -0.14 -0.11 -0.55 -0.04 1.21 0.37 1wbyB1 ILE 37 HG23 -0.05 -0.01 -0.22 -0.04 0.93 0.60 1wbyB1 ILE 37 HD13 -0.07 0.01 -0.15 -0.04 0.88 0.63 1wbyB1 GLN 38 H -0.05 0.77 0.33 -0.55 8.47 8.97 1wbyB1 GLN 38 HA -0.04 0.19 0.86 -0.75 4.36 4.62 1wbyB1 GLN 38 HB2 -0.04 -0.03 0.05 -0.04 2.15 2.08 1wbyB1 GLN 38 HB3 -0.03 0.02 -0.00 -0.04 2.02 1.96 1wbyB1 GLN 38 HG2 -0.03 0.07 0.02 -0.04 2.40 2.42 1wbyB1 GLN 38 HG3 -0.04 -0.04 -0.30 -0.04 2.39 1.97 1wbyB1 GLN 38 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.85 1wbyB1 GLN 38 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.58 1wbyB1 MET 39 H -0.04 0.25 0.17 -0.55 8.47 8.30 1wbyB1 MET 39 HA -0.04 0.27 1.00 -0.75 4.52 4.99 1wbyB1 MET 39 HB2 -0.05 0.01 0.04 -0.04 2.15 2.11 1wbyB1 MET 39 HB3 -0.06 0.02 -0.01 -0.04 2.03 1.94 1wbyB1 MET 39 HG2 -0.07 0.04 -0.18 -0.04 2.63 2.39 1wbyB1 MET 39 HG3 -0.07 0.00 -0.21 -0.04 2.56 2.25 1wbyB1 MET 39 HE3 -0.19 -0.00 -0.35 -0.04 2.10 1.51 1wbyB1 LEU 40 H -0.00 0.63 0.29 -0.55 8.37 8.75 1wbyB1 LEU 40 HA -0.00 0.29 0.80 -0.75 4.35 4.69 1wbyB1 LEU 40 HB2 -0.03 -0.10 -0.14 -0.04 1.64 1.32 1wbyB1 LEU 40 HB3 -0.02 -0.07 -0.37 -0.04 1.64 1.14 1wbyB1 LEU 40 HG -0.05 0.00 -0.50 -0.04 1.64 1.05 1wbyB1 LEU 40 HD13 -0.06 0.00 -0.30 -0.04 0.93 0.53 1wbyB1 LEU 40 HD23 -0.02 0.05 -0.48 -0.04 0.89 0.39 1wbyB1 LYS 41 H -0.01 0.74 0.20 -0.55 8.42 8.80 1wbyB1 LYS 41 HA -0.33 0.31 1.00 -0.75 4.32 4.54 1wbyB1 LYS 41 HB2 0.05 -0.00 0.05 -0.04 1.87 1.93 1wbyB1 LYS 41 HB3 -0.02 0.05 0.14 -0.04 1.79 1.93 1wbyB1 LYS 41 HG2 -0.17 -0.01 -0.19 -0.04 1.46 1.05 1wbyB1 LYS 41 HG3 -0.65 0.02 0.04 -0.04 1.46 0.84 1wbyB1 LYS 41 HD2 0.16 -0.00 -0.00 -0.04 1.69 1.81 1wbyB1 LYS 41 HD3 0.03 0.02 -0.02 -0.04 1.68 1.67 1wbyB1 LYS 41 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1wbyB1 LYS 41 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 1wbyB1 ASN 42 H -0.17 0.66 0.18 -0.55 8.53 8.65 1wbyB1 ASN 42 HA -0.01 -0.00 0.32 -0.75 4.76 4.31 1wbyB1 ASN 42 HB2 -0.04 0.13 -0.05 -0.04 2.88 2.88 1wbyB1 ASN 42 HB3 -0.02 0.03 0.20 -0.04 2.79 2.96 1wbyB1 ASN 42 HD21 -0.04 -0.05 0.00 -0.04 7.03 6.90 1wbyB1 ASN 42 HD22 -0.03 0.06 -0.05 -0.04 7.74 7.68 1wbyB1 GLY 43 H 0.02 0.04 -0.47 -0.55 8.43 7.46 1wbyB1 GLY 43 HA2 0.02 -0.03 0.10 -0.51 4.01 3.59 1wbyB1 GLY 43 HA3 0.03 0.11 0.35 -0.51 4.01 3.99 1wbyB1 LYS 44 H -0.01 0.46 -0.49 -0.55 8.42 7.83 1wbyB1 LYS 44 HA -0.00 0.12 0.87 -0.75 4.32 4.55 1wbyB1 LYS 44 HB2 -0.00 0.00 -0.04 -0.04 1.87 1.78 1wbyB1 LYS 44 HB3 -0.01 0.19 0.09 -0.04 1.79 2.02 1wbyB1 LYS 44 HG2 0.00 -0.06 -0.05 -0.04 1.46 1.31 1wbyB1 LYS 44 HG3 0.00 0.19 -0.42 -0.04 1.46 1.19 1wbyB1 LYS 44 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 1wbyB1 LYS 44 HD3 0.00 -0.03 0.00 -0.04 1.68 1.62 1wbyB1 LYS 44 HE2 0.00 0.10 0.00 -0.04 2.99 3.05 1wbyB1 LYS 44 HE3 0.00 -0.05 0.00 -0.04 2.99 2.91 1wbyB1 LYS 45 H -0.01 0.13 0.07 -0.55 8.42 8.06 1wbyB1 LYS 45 HA -0.01 0.10 0.41 -0.75 4.32 4.07 1wbyB1 LYS 45 HB2 -0.01 -0.02 0.07 -0.04 1.87 1.86 1wbyB1 LYS 45 HB3 -0.01 -0.03 0.10 -0.04 1.79 1.81 1wbyB1 LYS 45 HG2 -0.01 0.04 -0.27 -0.04 1.46 1.17 1wbyB1 LYS 45 HG3 -0.02 0.03 0.05 -0.04 1.46 1.48 1wbyB1 LYS 45 HD2 -0.02 0.04 0.01 -0.04 1.69 1.67 1wbyB1 LYS 45 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 1wbyB1 LYS 45 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.88 1wbyB1 LYS 45 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 1wbyB1 ILE 46 H -0.00 0.67 0.38 -0.55 8.25 8.75 1wbyB1 ILE 46 HA 0.02 0.11 0.68 -0.75 4.18 4.24 1wbyB1 ILE 46 HB 0.00 -0.03 0.00 -0.04 1.89 1.83 1wbyB1 ILE 46 HG12 0.07 0.01 -0.05 -0.04 1.49 1.48 1wbyB1 ILE 46 HG13 0.03 0.01 -0.07 -0.04 1.21 1.14 1wbyB1 ILE 46 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1wbyB1 ILE 46 HD13 0.12 -0.00 -0.34 -0.04 0.88 0.62 1wbyB1 PRO 47 HA -0.01 0.09 0.34 -0.51 4.44 4.35 1wbyB1 PRO 47 HB2 -0.00 0.01 0.06 -0.04 2.28 2.30 1wbyB1 PRO 47 HB3 -0.00 0.04 0.10 -0.04 2.02 2.11 1wbyB1 PRO 47 HG2 0.01 -0.06 0.15 -0.04 2.03 2.09 1wbyB1 PRO 47 HG3 0.01 0.05 0.11 -0.04 2.03 2.15 1wbyB1 PRO 47 HD2 0.02 0.06 0.21 -0.04 3.68 3.93 1wbyB1 PRO 47 HD3 0.01 0.26 0.26 -0.04 3.65 4.14 1wbyB1 LYS 48 H -0.00 0.10 0.01 -0.55 8.42 7.98 1wbyB1 LYS 48 HA -0.03 0.18 0.76 -0.75 4.32 4.48 1wbyB1 LYS 48 HB2 -0.01 -0.04 0.19 -0.04 1.87 1.98 1wbyB1 LYS 48 HB3 -0.02 -0.02 0.12 -0.04 1.79 1.83 1wbyB1 LYS 48 HG2 -0.02 0.05 0.01 -0.04 1.46 1.46 1wbyB1 LYS 48 HG3 -0.01 -0.01 -0.03 -0.04 1.46 1.37 1wbyB1 LYS 48 HD2 -0.00 -0.01 0.03 -0.04 1.69 1.66 1wbyB1 LYS 48 HD3 -0.00 0.01 0.01 -0.04 1.68 1.65 1wbyB1 LYS 48 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1wbyB1 LYS 48 HE3 0.00 -0.02 0.05 -0.04 2.99 2.98 1wbyB1 VAL 49 H -0.05 0.40 0.15 -0.55 8.24 8.20 1wbyB1 VAL 49 HA -0.10 0.16 0.97 -0.75 4.13 4.41 1wbyB1 VAL 49 HB -0.06 0.03 0.14 -0.04 2.12 2.19 1wbyB1 VAL 49 HG13 -0.10 -0.01 -0.19 -0.04 0.97 0.62 1wbyB1 VAL 49 HG23 -0.05 -0.01 -0.18 -0.04 0.95 0.67 1wbyB1 GLU 50 H -0.29 0.47 0.31 -0.55 8.60 8.54 1wbyB1 GLU 50 HA -0.15 0.07 0.73 -0.75 4.29 4.19 1wbyB1 GLU 50 HB2 -1.12 -0.03 0.03 -0.04 2.09 0.92 1wbyB1 GLU 50 HB3 -0.17 0.01 0.04 -0.04 1.99 1.82 1wbyB1 GLU 50 HG2 -0.19 0.04 0.06 -0.04 2.34 2.20 1wbyB1 GLU 50 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1wbyB1 MET 51 H -0.09 0.19 0.22 -0.55 8.47 8.25 1wbyB1 MET 51 HA -0.05 0.14 1.03 -0.75 4.52 4.89 1wbyB1 MET 51 HB2 -0.05 0.01 0.06 -0.04 2.15 2.14 1wbyB1 MET 51 HB3 -0.02 -0.02 0.16 -0.04 2.03 2.11 1wbyB1 MET 51 HG2 -0.02 -0.04 0.01 -0.04 2.63 2.55 1wbyB1 MET 51 HG3 0.01 0.16 -0.03 -0.04 2.56 2.66 1wbyB1 MET 51 HE3 -0.05 0.00 0.01 -0.04 2.10 2.02 1wbyB1 SER 52 H 0.09 0.76 0.34 -0.55 8.46 9.10 1wbyB1 SER 52 HA 0.09 -0.01 0.53 -0.75 4.49 4.35 1wbyB1 SER 52 HB2 0.11 -0.05 0.18 -0.04 3.95 4.15 1wbyB1 SER 52 HB3 0.16 0.08 0.22 -0.04 3.93 4.35 1wbyB1 ASP 53 H 0.05 0.04 0.18 -0.55 8.40 8.13 1wbyB1 ASP 53 HA 0.03 0.08 0.68 -0.75 4.63 4.67 1wbyB1 ASP 53 HB2 0.03 -0.05 0.12 -0.04 2.71 2.77 1wbyB1 ASP 53 HB3 0.02 0.09 0.07 -0.04 2.70 2.84 1wbyB1 MET 54 H 0.04 0.07 0.19 -0.55 8.47 8.22 1wbyB1 MET 54 HA 0.04 0.18 0.66 -0.75 4.52 4.65 1wbyB1 MET 54 HB2 0.06 -0.08 0.18 -0.04 2.15 2.26 1wbyB1 MET 54 HB3 0.12 0.04 -0.02 -0.04 2.03 2.12 1wbyB1 MET 54 HG2 0.11 0.02 0.01 -0.04 2.63 2.73 1wbyB1 MET 54 HG3 0.05 -0.03 0.04 -0.04 2.56 2.57 1wbyB1 MET 54 HE3 0.22 0.03 0.02 -0.04 2.10 2.32 1wbyB1 SER 55 H -0.28 0.59 0.40 -0.55 8.46 8.62 1wbyB1 SER 55 HA -0.13 0.16 0.77 -0.75 4.49 4.54 1wbyB1 SER 55 HB2 -1.47 -0.03 -0.00 -0.04 3.95 2.40 1wbyB1 SER 55 HB3 -0.36 -0.02 0.15 -0.04 3.93 3.66 1wbyB1 PHE 56 H -0.48 0.27 0.20 -0.55 8.34 7.78 1wbyB1 PHE 56 HA -0.28 0.13 0.60 -0.75 4.62 4.32 1wbyB1 PHE 56 HB2 -0.63 0.19 -0.34 -0.04 3.15 2.34 1wbyB1 PHE 56 HB3 -0.97 -0.02 -0.16 -0.04 3.06 1.87 1wbyB1 PHE 56 HD2 -0.14 0.17 -0.21 -0.04 7.28 7.05 1wbyB1 PHE 56 HE2 -0.09 -0.03 -0.07 -0.04 7.38 7.14 1wbyB1 PHE 56 HZ 0.14 -0.03 -0.04 -0.04 7.32 7.35 1wbyB1 SER 57 H 0.18 0.64 0.12 -0.55 8.46 8.85 1wbyB1 SER 57 HA 0.04 0.19 0.75 -0.75 4.49 4.72 1wbyB1 SER 57 HB2 -0.02 -0.09 0.15 -0.04 3.95 3.95 1wbyB1 SER 57 HB3 0.09 0.06 0.00 -0.04 3.93 4.04 1wbyB1 LYS 58 H -0.09 0.17 0.14 -0.55 8.42 8.08 1wbyB1 LYS 58 HA -0.31 0.13 0.34 -0.75 4.32 3.74 1wbyB1 LYS 58 HB2 -0.13 -0.03 0.11 -0.04 1.87 1.79 1wbyB1 LYS 58 HB3 -0.19 0.05 0.01 -0.04 1.79 1.62 1wbyB1 LYS 58 HG2 -0.18 0.04 0.07 -0.04 1.46 1.35 1wbyB1 LYS 58 HG3 -0.14 -0.01 0.07 -0.04 1.46 1.34 1wbyB1 LYS 58 HD2 -0.09 -0.01 0.03 -0.04 1.69 1.58 1wbyB1 LYS 58 HD3 -0.10 0.02 0.02 -0.04 1.68 1.58 1wbyB1 LYS 58 HE2 -0.08 -0.00 0.02 -0.04 2.99 2.89 1wbyB1 LYS 58 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 1wbyB1 ASP 59 H -0.12 0.03 -0.38 -0.55 8.40 7.39 1wbyB1 ASP 59 HA -0.21 0.22 0.72 -0.75 4.63 4.60 1wbyB1 ASP 59 HB2 -0.01 0.07 0.14 -0.04 2.71 2.86 1wbyB1 ASP 59 HB3 -0.06 -0.02 0.02 -0.04 2.70 2.60 1wbyB1 TRP 60 H -0.24 0.40 -0.41 -0.55 7.97 7.17 1wbyB1 TRP 60 HA -0.25 0.09 0.24 -0.75 4.62 3.94 1wbyB1 TRP 60 HB2 -0.17 0.18 0.16 -0.04 3.23 3.36 1wbyB1 TRP 60 HB3 -0.33 -0.04 0.06 -0.04 3.23 2.89 1wbyB1 TRP 60 HD1 -0.08 0.07 -0.20 -0.04 7.22 6.98 1wbyB1 TRP 60 HE1 -0.04 -0.03 -0.04 -0.04 10.20 10.04 1wbyB1 TRP 60 HE3 -0.66 0.00 -0.00 -0.04 7.59 6.89 1wbyB1 TRP 60 HZ2 -0.02 -0.03 -0.01 -0.04 7.44 7.34 1wbyB1 TRP 60 HZ3 -0.05 -0.02 -0.02 -0.04 7.13 6.99 1wbyB1 TRP 60 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.11 1wbyB1 SER 61 H 0.02 -0.04 -0.61 -0.55 8.46 7.28 1wbyB1 SER 61 HA -0.01 0.20 0.30 -0.75 4.49 4.23 1wbyB1 SER 61 HB2 0.02 0.03 -0.14 -0.04 3.95 3.82 1wbyB1 SER 61 HB3 0.04 0.08 -0.09 -0.04 3.93 3.92 1wbyB1 PHE 62 H -0.09 0.64 0.30 -0.55 8.34 8.64 1wbyB1 PHE 62 HA -0.10 0.15 0.83 -0.75 4.62 4.75 1wbyB1 PHE 62 HB2 -1.16 0.07 0.06 -0.04 3.15 2.08 1wbyB1 PHE 62 HB3 -0.45 0.04 0.12 -0.04 3.06 2.73 1wbyB1 PHE 62 HD2 -0.01 0.16 0.03 -0.04 7.28 7.42 1wbyB1 PHE 62 HE2 0.19 -0.04 -0.02 -0.04 7.38 7.47 1wbyB1 PHE 62 HZ 0.01 -0.04 0.01 -0.04 7.32 7.25 1wbyB1 TYR 63 H -0.17 0.65 0.34 -0.55 8.29 8.56 1wbyB1 TYR 63 HA 0.06 0.33 0.77 -0.75 4.56 4.96 1wbyB1 TYR 63 HB2 -0.07 0.05 0.06 -0.04 3.06 3.06 1wbyB1 TYR 63 HB3 -0.09 -0.08 -0.03 -0.04 2.98 2.74 1wbyB1 TYR 63 HD2 0.08 0.02 -0.29 -0.04 7.15 6.92 1wbyB1 TYR 63 HE2 0.01 0.02 -0.35 -0.04 6.85 6.48 1wbyB1 ILE 64 H 0.29 0.69 0.38 -0.55 8.25 9.06 1wbyB1 ILE 64 HA 0.20 0.13 0.62 -0.75 4.18 4.38 1wbyB1 ILE 64 HB 0.22 0.05 -0.20 -0.04 1.89 1.91 1wbyB1 ILE 64 HG12 0.08 -0.06 -0.18 -0.04 1.49 1.30 1wbyB1 ILE 64 HG13 0.11 -0.05 -0.03 -0.04 1.21 1.21 1wbyB1 ILE 64 HG23 0.17 0.00 -0.10 -0.04 0.93 0.96 1wbyB1 ILE 64 HD13 0.06 0.01 -0.08 -0.04 0.88 0.83 1wbyB1 LEU 65 H 0.19 0.23 0.13 -0.55 8.37 8.38 1wbyB1 LEU 65 HA 0.25 0.28 1.07 -0.75 4.35 5.19 1wbyB1 LEU 65 HB2 0.32 -0.01 -0.06 -0.04 1.64 1.86 1wbyB1 LEU 65 HB3 0.19 -0.06 0.13 -0.04 1.64 1.86 1wbyB1 LEU 65 HG 0.15 0.07 -0.33 -0.04 1.64 1.49 1wbyB1 LEU 65 HD13 0.09 0.01 -0.15 -0.04 0.93 0.85 1wbyB1 LEU 65 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.71 1wbyB1 ALA 66 H 0.08 0.65 0.32 -0.55 8.40 8.90 1wbyB1 ALA 66 HA -0.02 0.28 1.05 -0.75 4.34 4.89 1wbyB1 ALA 66 HB3 -0.03 -0.01 0.04 -0.04 1.41 1.37 1wbyB1 HIS 67 H -0.30 0.75 0.35 -0.55 8.41 8.67 1wbyB1 HIS 67 HA -0.15 0.35 0.79 -0.75 4.63 4.87 1wbyB1 HIS 67 HB2 -0.11 -0.03 0.03 -0.04 3.26 3.11 1wbyB1 HIS 67 HB3 -0.11 0.01 -0.09 -0.04 3.20 2.96 1wbyB1 HIS 67 HD2 -0.04 -0.02 -0.22 -0.04 6.97 6.65 1wbyB1 HIS 67 HE1 -0.00 -0.01 -0.17 -0.04 7.75 7.52 1wbyB1 THR 68 H -0.06 0.51 0.35 -0.55 8.28 8.54 1wbyB1 THR 68 HA -0.04 0.08 0.77 -0.75 4.39 4.45 1wbyB1 THR 68 HB -0.08 -0.02 -0.14 -0.04 4.32 4.04 1wbyB1 THR 68 HG23 -0.10 0.01 -0.17 -0.04 1.22 0.92 1wbyB1 GLU 69 H 0.02 0.15 0.22 -0.55 8.60 8.45 1wbyB1 GLU 69 HA 0.07 0.25 0.89 -0.75 4.29 4.74 1wbyB1 GLU 69 HB2 0.03 -0.03 0.21 -0.04 2.09 2.27 1wbyB1 GLU 69 HB3 0.03 -0.01 0.00 -0.04 1.99 1.97 1wbyB1 GLU 69 HG2 0.04 -0.00 0.10 -0.04 2.34 2.44 1wbyB1 GLU 69 HG3 0.02 -0.03 0.06 -0.04 2.34 2.36 1wbyB1 PHE 70 H 0.12 0.60 0.29 -0.55 8.34 8.79 1wbyB1 PHE 70 HA -0.07 0.06 0.30 -0.75 4.62 4.16 1wbyB1 PHE 70 HB2 -0.42 0.00 0.00 -0.04 3.15 2.69 1wbyB1 PHE 70 HB3 -0.29 0.08 -0.34 -0.04 3.06 2.47 1wbyB1 PHE 70 HD2 -1.10 0.00 -0.36 -0.04 7.28 5.79 1wbyB1 PHE 70 HE2 -0.89 -0.00 -0.27 -0.04 7.38 6.17 1wbyB1 PHE 70 HZ -1.13 0.01 -0.12 -0.04 7.32 6.04 1wbyB1 THR 71 H -0.06 0.21 0.02 -0.55 8.28 7.91 1wbyB1 THR 71 HA -0.42 0.34 0.68 -0.75 4.39 4.23 1wbyB1 THR 71 HB -0.03 -0.06 0.07 -0.04 4.32 4.26 1wbyB1 THR 71 HG23 -0.07 0.03 -0.37 -0.04 1.22 0.77 1wbyB1 PRO 72 HA 0.15 0.06 0.54 -0.51 4.44 4.67 1wbyB1 PRO 72 HB2 0.22 0.01 -0.16 -0.04 2.28 2.31 1wbyB1 PRO 72 HB3 0.25 0.03 -0.01 -0.04 2.02 2.25 1wbyB1 PRO 72 HG2 -0.10 0.08 -0.10 -0.04 2.03 1.86 1wbyB1 PRO 72 HG3 -0.28 0.02 -0.03 -0.04 2.03 1.69 1wbyB1 PRO 72 HD2 -0.42 0.51 0.21 -0.04 3.68 3.94 1wbyB1 PRO 72 HD3 -1.48 0.11 -0.10 -0.04 3.65 2.14 1wbyB1 THR 73 H 0.30 0.25 0.19 -0.55 8.28 8.48 1wbyB1 THR 73 HA 0.09 0.13 0.66 -0.75 4.39 4.51 1wbyB1 THR 73 HB 0.07 -0.10 0.22 -0.04 4.32 4.47 1wbyB1 THR 73 HG23 0.08 0.07 -0.15 -0.04 1.22 1.17 1wbyB1 GLU 74 H 0.07 0.14 0.15 -0.55 8.60 8.42 1wbyB1 GLU 74 HA 0.07 0.14 0.45 -0.75 4.29 4.19 1wbyB1 GLU 74 HB2 0.04 0.00 0.12 -0.04 2.09 2.21 1wbyB1 GLU 74 HB3 0.04 -0.02 0.10 -0.04 1.99 2.06 1wbyB1 GLU 74 HG2 0.03 0.04 -0.05 -0.04 2.34 2.31 1wbyB1 GLU 74 HG3 0.02 0.01 0.06 -0.04 2.34 2.40 1wbyB1 THR 75 H 0.07 -0.08 -0.07 -0.55 8.28 7.65 1wbyB1 THR 75 HA 0.04 0.33 1.02 -0.75 4.39 5.02 1wbyB1 THR 75 HB 0.02 0.03 0.02 -0.04 4.32 4.35 1wbyB1 THR 75 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 1wbyB1 ASP 76 H 0.10 -0.11 -0.05 -0.55 8.40 7.79 1wbyB1 ASP 76 HA -0.00 0.04 0.47 -0.75 4.63 4.38 1wbyB1 ASP 76 HB2 0.22 -0.08 0.08 -0.04 2.71 2.89 1wbyB1 ASP 76 HB3 -0.15 0.08 -0.02 -0.04 2.70 2.57 1wbyB1 THR 77 H -0.06 0.07 0.25 -0.55 8.28 7.99 1wbyB1 THR 77 HA 0.20 0.26 0.97 -0.75 4.39 5.07 1wbyB1 THR 77 HB 0.20 0.05 0.08 -0.04 4.32 4.62 1wbyB1 THR 77 HG23 -0.00 0.04 -0.01 -0.04 1.22 1.20 1wbyB1 TYR 78 H 0.46 0.30 0.24 -0.55 8.29 8.75 1wbyB1 TYR 78 HA 0.11 0.41 0.99 -0.75 4.56 5.31 1wbyB1 TYR 78 HB2 0.30 -0.05 0.05 -0.04 3.06 3.33 1wbyB1 TYR 78 HB3 -0.08 0.04 0.03 -0.04 2.98 2.93 1wbyB1 TYR 78 HD2 0.22 0.06 -0.13 -0.04 7.15 7.26 1wbyB1 TYR 78 HE2 0.20 -0.02 -0.08 -0.04 6.85 6.90 1wbyB1 ALA 79 H 0.08 0.50 0.34 -0.55 8.40 8.78 1wbyB1 ALA 79 HA -0.02 0.20 0.83 -0.75 4.34 4.60 1wbyB1 ALA 79 HB3 -0.49 -0.01 -0.25 -0.04 1.41 0.62 1wbyB1 CYS 80 H -0.09 0.69 0.29 -0.55 8.50 8.84 1wbyB1 CYS 80 HA -0.06 0.25 1.05 -0.75 4.58 5.07 1wbyB1 CYS 80 HB2 -0.02 -0.03 -0.03 -0.04 2.97 2.85 1wbyB1 CYS 80 HB3 -0.02 -0.03 0.10 -0.04 2.97 2.98 1wbyB1 ARG 81 H -0.06 0.70 0.23 -0.55 8.46 8.78 1wbyB1 ARG 81 HA -0.06 0.36 1.11 -0.75 4.34 4.99 1wbyB1 ARG 81 HB2 -0.07 -0.07 -0.15 -0.04 1.90 1.57 1wbyB1 ARG 81 HB3 -0.05 -0.06 0.01 -0.04 1.80 1.66 1wbyB1 ARG 81 HG2 -0.04 -0.01 -0.36 -0.04 1.67 1.22 1wbyB1 ARG 81 HG3 -0.04 0.06 -0.36 -0.04 1.67 1.29 1wbyB1 ARG 81 HD2 -0.02 0.03 -0.18 -0.04 3.22 3.01 1wbyB1 ARG 81 HD3 -0.03 -0.02 -0.18 -0.04 3.22 2.95 1wbyB1 VAL 82 H -0.04 0.73 0.24 -0.55 8.24 8.62 1wbyB1 VAL 82 HA -0.07 0.27 0.97 -0.75 4.13 4.54 1wbyB1 VAL 82 HB -0.05 0.03 0.11 -0.04 2.12 2.18 1wbyB1 VAL 82 HG13 -0.12 -0.01 -0.22 -0.04 0.97 0.58 1wbyB1 VAL 82 HG23 -0.06 -0.01 -0.27 -0.04 0.95 0.56 1wbyB1 LYS 83 H -0.06 0.74 0.34 -0.55 8.42 8.88 1wbyB1 LYS 83 HA -0.01 0.12 0.94 -0.75 4.32 4.62 1wbyB1 LYS 83 HB2 -0.02 -0.02 -0.02 -0.04 1.87 1.76 1wbyB1 LYS 83 HB3 -0.04 -0.03 0.17 -0.04 1.79 1.85 1wbyB1 LYS 83 HG2 -0.01 -0.03 -0.26 -0.04 1.46 1.12 1wbyB1 LYS 83 HG3 -0.01 0.07 -0.13 -0.04 1.46 1.35 1wbyB1 LYS 83 HD2 -0.01 -0.00 -0.06 -0.04 1.69 1.57 1wbyB1 LYS 83 HD3 -0.01 -0.03 -0.06 -0.04 1.68 1.54 1wbyB1 LYS 83 HE2 0.01 -0.03 -0.09 -0.04 2.99 2.83 1wbyB1 LYS 83 HE3 -0.01 0.07 -0.12 -0.04 2.99 2.90 1wbyB1 HIS 84 H 0.04 0.33 0.11 -0.55 8.41 8.35 1wbyB1 HIS 84 HA -0.06 0.16 0.79 -0.75 4.63 4.76 1wbyB1 HIS 84 HB2 -0.18 0.03 -0.25 -0.04 3.26 2.83 1wbyB1 HIS 84 HB3 -0.06 -0.01 -0.02 -0.04 3.20 3.07 1wbyB1 HIS 84 HD2 -0.18 0.21 0.15 -0.04 6.97 7.10 1wbyB1 HIS 84 HE1 0.15 0.23 -0.14 -0.04 7.75 7.94 1wbyB1 ASP 85 H -0.58 0.24 0.12 -0.55 8.40 7.63 1wbyB1 ASP 85 HA -0.11 0.10 0.30 -0.75 4.63 4.16 1wbyB1 ASP 85 HB2 -0.38 0.04 0.13 -0.04 2.71 2.45 1wbyB1 ASP 85 HB3 -0.14 0.04 -0.03 -0.04 2.70 2.52 1wbyB1 SER 86 H -0.15 0.09 -0.36 -0.55 8.46 7.49 1wbyB1 SER 86 HA 0.04 0.07 0.45 -0.75 4.49 4.30 1wbyB1 SER 86 HB2 0.15 -0.04 -0.14 -0.04 3.95 3.87 1wbyB1 SER 86 HB3 0.24 0.03 -0.18 -0.04 3.93 3.98 1wbyB1 MET 87 H 0.02 0.54 -0.36 -0.55 8.47 8.12 1wbyB1 MET 87 HA 0.04 0.09 0.93 -0.75 4.52 4.82 1wbyB1 MET 87 HB2 0.04 0.06 0.11 -0.04 2.15 2.32 1wbyB1 MET 87 HB3 0.03 0.12 0.04 -0.04 2.03 2.18 1wbyB1 MET 87 HG2 0.04 -0.04 0.03 -0.04 2.63 2.62 1wbyB1 MET 87 HG3 0.08 -0.04 -0.30 -0.04 2.56 2.25 1wbyB1 MET 87 HE3 0.03 0.00 0.00 -0.04 2.10 2.09 1wbyB1 ALA 88 H 0.02 0.10 0.13 -0.55 8.40 8.10 1wbyB1 ALA 88 HA 0.00 0.10 0.50 -0.75 4.34 4.19 1wbyB1 ALA 88 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 1wbyB1 GLU 89 H 0.01 0.08 -0.04 -0.55 8.60 8.10 1wbyB1 GLU 89 HA 0.00 0.22 0.77 -0.75 4.29 4.53 1wbyB1 GLU 89 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1wbyB1 GLU 89 HB3 0.01 -0.03 -0.13 -0.04 1.99 1.79 1wbyB1 GLU 89 HG2 0.01 -0.09 -0.09 -0.04 2.34 2.13 1wbyB1 GLU 89 HG3 0.01 0.17 -0.13 -0.04 2.34 2.35 1wbyB1 PRO 90 HA -0.01 0.23 0.64 -0.51 4.44 4.79 1wbyB1 PRO 90 HB2 -0.01 -0.03 -0.11 -0.04 2.28 2.08 1wbyB1 PRO 90 HB3 -0.02 0.00 -0.23 -0.04 2.02 1.73 1wbyB1 PRO 90 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.98 1wbyB1 PRO 90 HG3 -0.01 0.03 -0.02 -0.04 2.03 1.99 1wbyB1 PRO 90 HD2 -0.00 0.07 0.16 -0.04 3.68 3.87 1wbyB1 PRO 90 HD3 -0.00 0.17 0.14 -0.04 3.65 3.92 1wbyB1 LYS 91 H -0.01 0.56 0.33 -0.55 8.42 8.75 1wbyB1 LYS 91 HA 0.00 0.07 0.71 -0.75 4.32 4.35 1wbyB1 LYS 91 HB2 0.01 0.04 0.11 -0.04 1.87 1.98 1wbyB1 LYS 91 HB3 -0.01 0.00 0.20 -0.04 1.79 1.94 1wbyB1 LYS 91 HG2 0.01 0.03 -0.04 -0.04 1.46 1.42 1wbyB1 LYS 91 HG3 0.00 -0.04 -0.27 -0.04 1.46 1.11 1wbyB1 LYS 91 HD2 0.02 0.11 -0.03 -0.04 1.69 1.75 1wbyB1 LYS 91 HD3 0.02 -0.02 0.08 -0.04 1.68 1.72 1wbyB1 LYS 91 HE2 0.03 -0.03 0.02 -0.04 2.99 2.97 1wbyB1 LYS 91 HE3 0.02 0.02 0.00 -0.04 2.99 2.99 1wbyB1 THR 92 H -0.01 0.20 0.15 -0.55 8.28 8.06 1wbyB1 THR 92 HA -0.09 0.30 0.95 -0.75 4.39 4.80 1wbyB1 THR 92 HB -0.04 -0.00 0.07 -0.04 4.32 4.31 1wbyB1 THR 92 HG23 -0.35 -0.03 -0.28 -0.04 1.22 0.52 1wbyB1 VAL 93 H -0.12 0.62 0.24 -0.55 8.24 8.44 1wbyB1 VAL 93 HA 0.01 0.16 0.94 -0.75 4.13 4.48 1wbyB1 VAL 93 HB 0.01 -0.05 0.05 -0.04 2.12 2.09 1wbyB1 VAL 93 HG13 0.08 0.04 -0.12 -0.04 0.97 0.93 1wbyB1 VAL 93 HG23 0.02 0.02 -0.21 -0.04 0.95 0.73 1wbyB1 TYR 94 H 0.18 0.17 0.11 -0.55 8.29 8.19 1wbyB1 TYR 94 HA 0.13 0.11 0.83 -0.75 4.56 4.88 1wbyB1 TYR 94 HB2 0.05 -0.03 0.09 -0.04 3.06 3.14 1wbyB1 TYR 94 HB3 0.09 0.14 0.05 -0.04 2.98 3.21 1wbyB1 TYR 94 HD2 0.07 0.07 -0.03 -0.04 7.15 7.21 1wbyB1 TYR 94 HE2 0.03 -0.03 -0.15 -0.04 6.85 6.66 1wbyB1 TRP 95 H 0.43 0.60 0.28 -0.55 7.97 8.74 1wbyB1 TRP 95 HA 0.08 0.09 0.58 -0.75 4.62 4.62 1wbyB1 TRP 95 HB2 0.02 -0.01 -0.06 -0.04 3.23 3.13 1wbyB1 TRP 95 HB3 0.17 -0.03 0.10 -0.04 3.23 3.43 1wbyB1 TRP 95 HD1 0.05 0.17 -0.40 -0.04 7.22 7.00 1wbyB1 TRP 95 HE1 0.09 -0.03 -0.04 -0.04 10.20 10.18 1wbyB1 TRP 95 HE3 0.31 -0.01 -0.06 -0.04 7.59 7.78 1wbyB1 TRP 95 HZ2 0.17 0.07 0.00 -0.04 7.44 7.65 1wbyB1 TRP 95 HZ3 0.30 0.02 -0.04 -0.04 7.13 7.36 1wbyB1 TRP 95 HH2 0.17 0.00 -0.06 -0.04 7.19 7.26 1wbyB1 ASP 96 H -0.11 0.31 0.16 -0.55 8.40 8.22 1wbyB1 ASP 96 HA -0.40 0.15 0.77 -0.75 4.63 4.41 1wbyB1 ASP 96 HB2 -0.06 0.12 -0.02 -0.04 2.71 2.71 1wbyB1 ASP 96 HB3 -0.08 0.02 0.18 -0.04 2.70 2.77 1wbyB1 ARG 97 H -0.80 0.24 0.06 -0.55 8.46 7.40 1wbyB1 ARG 97 HA -0.53 0.08 0.34 -0.75 4.34 3.47 1wbyB1 ARG 97 HB2 -0.12 0.07 0.12 -0.04 1.90 1.93 1wbyB1 ARG 97 HB3 -0.97 0.01 0.08 -0.04 1.80 0.87 1wbyB1 ARG 97 HG2 -0.32 -0.05 0.07 -0.04 1.67 1.33 1wbyB1 ARG 97 HG3 -0.15 0.05 -0.14 -0.04 1.67 1.38 1wbyB1 ARG 97 HD2 -0.07 0.01 -0.02 -0.04 3.22 3.09 1wbyB1 ARG 97 HD3 -0.03 0.04 -0.04 -0.04 3.22 3.15 1wbyB1 ASP 98 H -0.20 0.01 -0.42 -0.55 8.40 7.24 1wbyB1 ASP 98 HA -0.04 0.17 0.61 -0.75 4.63 4.62 1wbyB1 ASP 98 HB2 -0.07 -0.02 -0.01 -0.04 2.71 2.57 1wbyB1 ASP 98 HB3 -0.04 0.04 0.12 -0.04 2.70 2.78 1wbyB1 MET 99 H -0.06 0.47 -0.37 -0.55 8.47 7.96 1wbyB1 MET 99 HA 0.01 0.21 0.75 -0.75 4.52 4.74 1wbyB1 MET 99 HB2 0.03 0.08 0.16 -0.04 2.15 2.37 1wbyB1 MET 99 HB3 0.03 0.00 0.09 -0.04 2.03 2.11 1wbyB1 MET 99 HG2 -0.04 -0.17 -0.32 -0.04 2.63 2.06 1wbyB1 MET 99 HG3 -0.00 0.00 -0.01 -0.04 2.56 2.50 1wbyB1 MET 99 HE3 0.01 -0.00 0.02 -0.04 2.10 2.09