============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 3 1.000 18.987 37.837 20.283 -99.200 -91.000 PHE 30 1.000 12.179 28.321 5.778 -99.200 -91.000 TYR 59 0.840 19.722 34.885 11.023 -99.200 -91.000 TYR 69 0.840 15.827 29.694 0.385 -99.200 -91.000 TYR 72 0.840 16.264 24.189 -2.182 -99.200 -91.000 PHE 73 1.000 15.096 24.838 2.980 -99.200 -91.000 TYR 77 0.840 1.891 18.170 8.670 -99.200 -91.000 PHE 83 1.000 18.348 22.331 13.026 -99.200 -91.000 PHE 84 1.000 21.036 25.399 4.482 -99.200 -91.000 PHE 85 1.000 29.531 24.161 10.589 -99.200 -91.000 HIS 89 0.900 19.084 21.001 4.160 -99.200 -91.000 TYR 94 0.840 15.229 15.702 12.977 -99.200 -91.000 HIS 99 0.900 17.317 10.634 7.873 -99.200 -91.000 PHE 102 1.000 12.291 19.020 15.895 -99.200 -91.000 PHE 106 1.000 13.751 21.254 19.005 -99.200 -91.000 PHE 112 1.000 17.348 25.141 19.477 -99.200 -91.000 TYR 120 0.840 30.092 24.313 17.044 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xbsA1 MET 1 HA 0.02 -0.12 0.22 -0.75 4.52 3.88 1xbsA1 MET 1 HB2 0.02 -0.04 0.05 -0.04 2.15 2.14 1xbsA1 MET 1 HB3 0.03 -0.03 0.09 -0.04 2.03 2.08 1xbsA1 MET 1 HG2 0.05 -0.01 -0.08 -0.04 2.63 2.55 1xbsA1 MET 1 HG3 0.03 0.12 -0.19 -0.04 2.56 2.47 1xbsA1 MET 1 HE3 0.01 -0.01 0.01 -0.04 2.10 2.06 1xbsA1 SER 2 H 0.02 0.02 0.07 -0.55 8.46 8.03 1xbsA1 SER 2 HA 0.06 0.04 0.34 -0.75 4.49 4.18 1xbsA1 SER 2 HB2 0.01 -0.03 0.03 -0.04 3.95 3.92 1xbsA1 SER 2 HB3 0.02 0.02 -0.02 -0.04 3.93 3.90 1xbsA1 PHE 3 H 0.15 0.18 0.18 -0.55 8.34 8.29 1xbsA1 PHE 3 HA -0.03 0.15 0.87 -0.75 4.62 4.86 1xbsA1 PHE 3 HB2 -0.03 0.10 -0.02 -0.04 3.15 3.16 1xbsA1 PHE 3 HB3 -0.03 0.04 0.14 -0.04 3.06 3.17 1xbsA1 PHE 3 HD2 -0.04 -0.02 -0.16 -0.04 7.28 7.02 1xbsA1 PHE 3 HE2 -0.07 -0.02 -0.05 -0.04 7.38 7.19 1xbsA1 PHE 3 HZ -0.09 -0.02 0.01 -0.04 7.32 7.18 1xbsA1 LEU 4 H -0.77 0.19 0.09 -0.55 8.37 7.34 1xbsA1 LEU 4 HA -0.19 0.08 0.74 -0.75 4.35 4.23 1xbsA1 LEU 4 HB2 -0.38 -0.01 0.15 -0.04 1.64 1.36 1xbsA1 LEU 4 HB3 -0.21 0.06 -0.04 -0.04 1.64 1.40 1xbsA1 LEU 4 HG -0.12 0.00 -0.06 -0.04 1.64 1.43 1xbsA1 LEU 4 HD13 -0.14 -0.02 -0.19 -0.04 0.93 0.53 1xbsA1 LEU 4 HD23 -0.11 -0.00 -0.02 -0.04 0.89 0.71 1xbsA1 LEU 5 H -0.07 0.11 0.12 -0.55 8.37 7.99 1xbsA1 LEU 5 HA 0.12 0.12 0.40 -0.75 4.35 4.23 1xbsA1 LEU 5 HB2 -0.02 -0.09 0.08 -0.04 1.64 1.57 1xbsA1 LEU 5 HB3 -0.00 0.07 -0.07 -0.04 1.64 1.60 1xbsA1 LEU 5 HG 0.09 0.01 0.02 -0.04 1.64 1.72 1xbsA1 LEU 5 HD13 -0.00 -0.03 -0.13 -0.04 0.93 0.72 1xbsA1 LEU 5 HD23 0.17 0.04 -0.12 -0.04 0.89 0.93 1xbsA1 PRO 6 HA -0.06 0.05 0.44 -0.51 4.44 4.35 1xbsA1 PRO 6 HB2 -0.21 -0.03 0.02 -0.04 2.28 2.01 1xbsA1 PRO 6 HB3 0.00 -0.02 0.14 -0.04 2.02 2.10 1xbsA1 PRO 6 HG2 -0.43 0.04 0.11 -0.04 2.03 1.71 1xbsA1 PRO 6 HG3 -0.07 0.03 0.14 -0.04 2.03 2.09 1xbsA1 PRO 6 HD2 -0.19 0.53 0.37 -0.04 3.68 4.35 1xbsA1 PRO 6 HD3 0.16 0.10 0.28 -0.04 3.65 4.15 1xbsA1 LYS 7 H 0.05 0.21 0.19 -0.55 8.42 8.32 1xbsA1 LYS 7 HA 0.04 0.16 0.94 -0.75 4.32 4.70 1xbsA1 LYS 7 HB2 -0.00 -0.04 0.05 -0.04 1.87 1.84 1xbsA1 LYS 7 HB3 -0.01 -0.02 -0.09 -0.04 1.79 1.63 1xbsA1 LYS 7 HG2 -0.02 -0.05 -0.00 -0.04 1.46 1.36 1xbsA1 LYS 7 HG3 -0.02 0.25 -0.36 -0.04 1.46 1.29 1xbsA1 LYS 7 HD2 -0.03 0.01 -0.07 -0.04 1.69 1.57 1xbsA1 LYS 7 HD3 -0.02 -0.07 -0.06 -0.04 1.68 1.50 1xbsA1 LYS 7 HE2 -0.02 -0.12 -0.05 -0.04 2.99 2.76 1xbsA1 LYS 7 HE3 -0.03 0.12 -0.06 -0.04 2.99 2.97 1xbsA1 LEU 8 H -0.01 0.70 0.28 -0.55 8.37 8.79 1xbsA1 LEU 8 HA -0.02 0.08 0.77 -0.75 4.35 4.43 1xbsA1 LEU 8 HB2 -0.13 0.03 0.01 -0.04 1.64 1.51 1xbsA1 LEU 8 HB3 -0.11 -0.10 -0.13 -0.04 1.64 1.25 1xbsA1 LEU 8 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 1xbsA1 LEU 8 HD13 -0.39 -0.00 -0.15 -0.04 0.93 0.35 1xbsA1 LEU 8 HD23 -0.21 0.04 -0.16 -0.04 0.89 0.52 1xbsA1 THR 9 H -0.02 0.08 0.16 -0.55 8.28 7.95 1xbsA1 THR 9 HA -0.01 0.22 1.03 -0.75 4.39 4.87 1xbsA1 THR 9 HB -0.00 0.01 0.10 -0.04 4.32 4.39 1xbsA1 THR 9 HG23 -0.01 0.03 -0.14 -0.04 1.22 1.07 1xbsA1 SER 10 H -0.01 0.02 0.14 -0.55 8.46 8.07 1xbsA1 SER 10 HA 0.03 0.41 0.94 -0.75 4.49 5.12 1xbsA1 SER 10 HB2 0.01 0.01 0.18 -0.04 3.95 4.11 1xbsA1 SER 10 HB3 0.01 0.15 -0.11 -0.04 3.93 3.93 1xbsA1 LYS 11 H 0.05 0.27 0.20 -0.55 8.42 8.38 1xbsA1 LYS 11 HA 0.26 0.09 0.37 -0.75 4.32 4.29 1xbsA1 LYS 11 HB2 0.02 0.01 0.19 -0.04 1.87 2.05 1xbsA1 LYS 11 HB3 0.01 -0.00 0.14 -0.04 1.79 1.89 1xbsA1 LYS 11 HG2 -0.15 -0.01 0.03 -0.04 1.46 1.28 1xbsA1 LYS 11 HG3 -0.13 0.03 0.02 -0.04 1.46 1.33 1xbsA1 LYS 11 HD2 -0.05 0.01 -0.12 -0.04 1.69 1.48 1xbsA1 LYS 11 HD3 0.02 -0.03 -0.27 -0.04 1.68 1.35 1xbsA1 LYS 11 HE2 -0.42 0.02 -0.06 -0.04 2.99 2.50 1xbsA1 LYS 11 HE3 -0.21 0.01 -0.04 -0.04 2.99 2.72 1xbsA1 LYS 12 H 0.02 0.09 -0.16 -0.55 8.42 7.82 1xbsA1 LYS 12 HA 0.02 0.13 0.37 -0.75 4.32 4.08 1xbsA1 LYS 12 HB2 0.00 0.05 0.09 -0.04 1.87 1.97 1xbsA1 LYS 12 HB3 0.00 -0.09 0.07 -0.04 1.79 1.74 1xbsA1 LYS 12 HG2 -0.01 0.00 -0.17 -0.04 1.46 1.25 1xbsA1 LYS 12 HG3 -0.01 0.06 0.00 -0.04 1.46 1.48 1xbsA1 LYS 12 HD2 -0.00 0.00 -0.01 -0.04 1.69 1.64 1xbsA1 LYS 12 HD3 -0.01 -0.03 -0.07 -0.04 1.68 1.53 1xbsA1 LYS 12 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.95 1xbsA1 LYS 12 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1xbsA1 GLU 13 H -0.00 0.01 -0.15 -0.55 8.60 7.91 1xbsA1 GLU 13 HA -0.04 0.11 0.44 -0.75 4.29 4.04 1xbsA1 GLU 13 HB2 -0.03 -0.20 0.23 -0.04 2.09 2.05 1xbsA1 GLU 13 HB3 -0.06 0.08 0.07 -0.04 1.99 2.04 1xbsA1 GLU 13 HG2 -0.02 0.12 0.10 -0.04 2.34 2.50 1xbsA1 GLU 13 HG3 -0.01 -0.02 0.09 -0.04 2.34 2.36 1xbsA1 VAL 14 H -0.02 0.49 -0.23 -0.55 8.24 7.94 1xbsA1 VAL 14 HA -0.23 0.05 0.42 -0.75 4.13 3.61 1xbsA1 VAL 14 HB 0.01 0.10 0.09 -0.04 2.12 2.28 1xbsA1 VAL 14 HG13 -0.77 0.01 -0.19 -0.04 0.97 -0.02 1xbsA1 VAL 14 HG23 -0.15 -0.01 -0.14 -0.04 0.95 0.61 1xbsA1 ASP 15 H 0.05 0.45 -0.11 -0.55 8.40 8.24 1xbsA1 ASP 15 HA 0.03 0.06 0.39 -0.75 4.63 4.35 1xbsA1 ASP 15 HB2 0.02 0.12 0.18 -0.04 2.71 2.99 1xbsA1 ASP 15 HB3 0.02 -0.00 -0.02 -0.04 2.70 2.66 1xbsA1 GLN 16 H -0.05 0.45 -0.13 -0.55 8.47 8.20 1xbsA1 GLN 16 HA -0.04 0.04 0.44 -0.75 4.36 4.04 1xbsA1 GLN 16 HB2 -0.05 0.05 0.19 -0.04 2.15 2.29 1xbsA1 GLN 16 HB3 -0.06 0.02 -0.04 -0.04 2.02 1.89 1xbsA1 GLN 16 HG2 -0.02 -0.00 0.02 -0.04 2.40 2.36 1xbsA1 GLN 16 HG3 -0.02 -0.03 0.00 -0.04 2.39 2.30 1xbsA1 GLN 16 HE21 -0.01 0.04 0.00 -0.04 6.97 6.96 1xbsA1 GLN 16 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1xbsA1 ALA 17 H -0.19 0.46 -0.16 -0.55 8.40 7.97 1xbsA1 ALA 17 HA -0.21 -0.01 0.37 -0.75 4.34 3.73 1xbsA1 ALA 17 HB3 -0.54 0.02 0.02 -0.04 1.41 0.88 1xbsA1 ILE 18 H -0.20 0.34 -0.40 -0.55 8.25 7.44 1xbsA1 ILE 18 HA -0.19 -0.00 0.36 -0.75 4.18 3.59 1xbsA1 ILE 18 HB -0.14 0.13 0.11 -0.04 1.89 1.95 1xbsA1 ILE 18 HG12 -0.72 -0.07 -0.09 -0.04 1.49 0.57 1xbsA1 ILE 18 HG13 -0.37 0.27 0.05 -0.04 1.21 1.12 1xbsA1 ILE 18 HG23 -0.16 -0.02 -0.12 -0.04 0.93 0.59 1xbsA1 ILE 18 HD13 -0.45 -0.04 -0.11 -0.04 0.88 0.23 1xbsA1 LYS 19 H -0.06 0.29 -0.17 -0.55 8.42 7.92 1xbsA1 LYS 19 HA 0.00 0.08 0.54 -0.75 4.32 4.20 1xbsA1 LYS 19 HB2 -0.02 -0.05 0.18 -0.04 1.87 1.94 1xbsA1 LYS 19 HB3 -0.00 -0.03 -0.02 -0.04 1.79 1.70 1xbsA1 LYS 19 HG2 0.02 0.01 -0.01 -0.04 1.46 1.44 1xbsA1 LYS 19 HG3 0.00 0.05 0.00 -0.04 1.46 1.48 1xbsA1 LYS 19 HD2 -0.00 -0.05 -0.06 -0.04 1.69 1.53 1xbsA1 LYS 19 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1xbsA1 LYS 19 HE2 0.01 -0.05 -0.03 -0.04 2.99 2.88 1xbsA1 LYS 19 HE3 0.02 0.03 -0.02 -0.04 2.99 2.98 1xbsA1 SER 20 H -0.04 0.66 0.14 -0.55 8.46 8.68 1xbsA1 SER 20 HA -0.01 -0.05 0.31 -0.75 4.49 3.98 1xbsA1 SER 20 HB2 -0.02 -0.11 0.06 -0.04 3.95 3.84 1xbsA1 SER 20 HB3 -0.05 0.09 0.11 -0.04 3.93 4.04 1xbsA1 THR 21 H -0.03 0.28 -0.08 -0.55 8.28 7.89 1xbsA1 THR 21 HA 0.02 -0.08 0.36 -0.75 4.39 3.94 1xbsA1 THR 21 HB -0.00 0.08 0.04 -0.04 4.32 4.40 1xbsA1 THR 21 HG23 0.05 -0.03 -0.22 -0.04 1.22 0.98 1xbsA1 ALA 22 H -0.02 0.18 0.23 -0.55 8.40 8.24 1xbsA1 ALA 22 HA -0.14 0.05 0.87 -0.75 4.34 4.36 1xbsA1 ALA 22 HB3 -0.04 0.05 0.02 -0.04 1.41 1.40 1xbsA1 GLU 23 H -0.39 0.15 0.16 -0.55 8.60 7.98 1xbsA1 GLU 23 HA -0.28 0.03 0.35 -0.75 4.29 3.64 1xbsA1 GLU 23 HB2 0.01 0.26 0.15 -0.04 2.09 2.47 1xbsA1 GLU 23 HB3 0.09 0.01 0.19 -0.04 1.99 2.24 1xbsA1 GLU 23 HG2 -0.03 -0.05 -0.22 -0.04 2.34 2.00 1xbsA1 GLU 23 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1xbsA1 LYS 24 H -0.11 0.01 -0.67 -0.55 8.42 7.09 1xbsA1 LYS 24 HA 0.34 0.29 0.84 -0.75 4.32 5.04 1xbsA1 LYS 24 HB2 0.06 -0.11 -0.23 -0.04 1.87 1.54 1xbsA1 LYS 24 HB3 0.09 -0.04 -0.46 -0.04 1.79 1.34 1xbsA1 LYS 24 HG2 0.05 0.16 -0.21 -0.04 1.46 1.42 1xbsA1 LYS 24 HG3 0.05 0.01 -0.28 -0.04 1.46 1.20 1xbsA1 LYS 24 HD2 0.03 -0.14 -0.18 -0.04 1.69 1.35 1xbsA1 LYS 24 HD3 0.00 0.01 -0.33 -0.04 1.68 1.32 1xbsA1 LYS 24 HE2 -0.02 0.17 -0.03 -0.04 2.99 3.07 1xbsA1 LYS 24 HE3 0.01 -0.09 -0.04 -0.04 2.99 2.83 1xbsA1 VAL 25 H 0.30 0.68 0.27 -0.55 8.24 8.95 1xbsA1 VAL 25 HA 0.42 0.24 0.76 -0.75 4.13 4.79 1xbsA1 VAL 25 HB 0.33 0.00 -0.01 -0.04 2.12 2.40 1xbsA1 VAL 25 HG13 0.34 0.03 -0.02 -0.04 0.97 1.28 1xbsA1 VAL 25 HG23 0.19 0.02 0.07 -0.04 0.95 1.18 1xbsA1 LEU 26 H 0.28 0.68 0.33 -0.55 8.37 9.12 1xbsA1 LEU 26 HA 0.20 0.15 0.69 -0.75 4.35 4.63 1xbsA1 LEU 26 HB2 0.11 0.07 0.00 -0.04 1.64 1.78 1xbsA1 LEU 26 HB3 0.21 -0.14 0.10 -0.04 1.64 1.77 1xbsA1 LEU 26 HG 0.00 -0.06 -0.30 -0.04 1.64 1.24 1xbsA1 LEU 26 HD13 0.06 0.03 -0.08 -0.04 0.93 0.89 1xbsA1 LEU 26 HD23 -0.21 0.03 -0.33 -0.04 0.89 0.35 1xbsA1 VAL 27 H 0.21 0.71 0.35 -0.55 8.24 8.96 1xbsA1 VAL 27 HA 0.02 0.24 0.93 -0.75 4.13 4.57 1xbsA1 VAL 27 HB 0.19 -0.06 0.13 -0.04 2.12 2.34 1xbsA1 VAL 27 HG13 0.13 -0.02 -0.18 -0.04 0.97 0.85 1xbsA1 VAL 27 HG23 0.41 0.04 -0.22 -0.04 0.95 1.15 1xbsA1 LEU 28 H -0.08 0.75 0.21 -0.55 8.37 8.70 1xbsA1 LEU 28 HA -0.02 0.19 0.94 -0.75 4.35 4.71 1xbsA1 LEU 28 HB2 0.05 0.10 0.09 -0.04 1.64 1.84 1xbsA1 LEU 28 HB3 0.07 -0.06 -0.07 -0.04 1.64 1.54 1xbsA1 LEU 28 HG -0.20 -0.07 -0.16 -0.04 1.64 1.17 1xbsA1 LEU 28 HD13 -0.08 0.05 -0.38 -0.04 0.93 0.48 1xbsA1 LEU 28 HD23 -0.11 0.01 -0.15 -0.04 0.89 0.60 1xbsA1 ARG 29 H -0.04 0.59 0.20 -0.55 8.46 8.66 1xbsA1 ARG 29 HA 0.06 0.19 0.79 -0.75 4.34 4.62 1xbsA1 ARG 29 HB2 -0.00 0.05 -0.02 -0.04 1.90 1.88 1xbsA1 ARG 29 HB3 -0.01 -0.05 0.21 -0.04 1.80 1.90 1xbsA1 ARG 29 HG2 0.06 0.06 -0.16 -0.04 1.67 1.59 1xbsA1 ARG 29 HG3 0.01 -0.01 -0.12 -0.04 1.67 1.50 1xbsA1 ARG 29 HD2 0.04 0.01 -0.98 -0.04 3.22 2.25 1xbsA1 ARG 29 HD3 0.05 -0.04 -0.32 -0.04 3.22 2.86 1xbsA1 PHE 30 H 0.33 0.90 0.37 -0.55 8.34 9.39 1xbsA1 PHE 30 HA 0.05 0.20 0.81 -0.75 4.62 4.92 1xbsA1 PHE 30 HB2 0.08 0.17 0.25 -0.04 3.15 3.60 1xbsA1 PHE 30 HB3 0.09 -0.07 -0.01 -0.04 3.06 3.03 1xbsA1 PHE 30 HD2 0.07 0.08 -0.14 -0.04 7.28 7.25 1xbsA1 PHE 30 HE2 0.12 -0.01 -0.16 -0.04 7.38 7.29 1xbsA1 PHE 30 HZ 0.13 -0.03 -0.17 -0.04 7.32 7.21 1xbsA1 GLY 31 H 0.06 0.70 0.34 -0.55 8.43 8.98 1xbsA1 GLY 31 HA2 0.10 0.08 0.46 -0.51 4.01 4.14 1xbsA1 GLY 31 HA3 0.07 0.00 0.39 -0.51 4.01 3.96 1xbsA1 ARG 32 H 0.04 0.34 0.07 -0.55 8.46 8.35 1xbsA1 ARG 32 HA 0.02 0.07 0.70 -0.75 4.34 4.38 1xbsA1 ARG 32 HB2 0.03 -0.02 0.09 -0.04 1.90 1.95 1xbsA1 ARG 32 HB3 0.02 -0.03 0.06 -0.04 1.80 1.81 1xbsA1 ARG 32 HG2 0.03 -0.01 0.09 -0.04 1.67 1.74 1xbsA1 ARG 32 HG3 0.05 0.05 -0.54 -0.04 1.67 1.18 1xbsA1 ARG 32 HD2 0.03 0.01 -0.06 -0.04 3.22 3.16 1xbsA1 ARG 32 HD3 0.02 0.01 -0.01 -0.04 3.22 3.20 1xbsA1 ASP 33 H 0.01 0.17 0.08 -0.55 8.40 8.11 1xbsA1 ASP 33 HA 0.00 0.10 0.28 -0.75 4.63 4.26 1xbsA1 ASP 33 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.67 1xbsA1 ASP 33 HB3 -0.01 0.09 0.01 -0.04 2.70 2.76 1xbsA1 GLU 34 H 0.01 -0.04 -0.28 -0.55 8.60 7.74 1xbsA1 GLU 34 HA 0.01 0.12 0.38 -0.75 4.29 4.04 1xbsA1 GLU 34 HB2 0.01 0.05 -0.03 -0.04 2.09 2.08 1xbsA1 GLU 34 HB3 0.01 0.01 0.05 -0.04 1.99 2.01 1xbsA1 GLU 34 HG2 0.01 -0.24 0.01 -0.04 2.34 2.08 1xbsA1 GLU 34 HG3 0.01 0.06 -0.05 -0.04 2.34 2.32 1xbsA1 ASP 35 H 0.02 0.01 -0.17 -0.55 8.40 7.70 1xbsA1 ASP 35 HA 0.02 0.09 0.37 -0.75 4.63 4.36 1xbsA1 ASP 35 HB2 0.03 0.00 0.10 -0.04 2.71 2.80 1xbsA1 ASP 35 HB3 0.03 0.07 0.13 -0.04 2.70 2.89 1xbsA1 PRO 36 HA 0.01 0.15 0.49 -0.51 4.44 4.58 1xbsA1 PRO 36 HB2 0.01 0.05 0.06 -0.04 2.28 2.36 1xbsA1 PRO 36 HB3 0.01 0.09 0.16 -0.04 2.02 2.24 1xbsA1 PRO 36 HG2 0.02 -0.12 0.18 -0.04 2.03 2.07 1xbsA1 PRO 36 HG3 0.02 0.11 0.12 -0.04 2.03 2.23 1xbsA1 PRO 36 HD2 0.02 0.04 0.25 -0.04 3.68 3.95 1xbsA1 PRO 36 HD3 0.01 0.22 0.21 -0.04 3.65 4.05 1xbsA1 VAL 37 H 0.02 0.18 0.02 -0.55 8.24 7.90 1xbsA1 VAL 37 HA 0.02 0.09 0.42 -0.75 4.13 3.90 1xbsA1 VAL 37 HB 0.03 0.05 0.07 -0.04 2.12 2.22 1xbsA1 VAL 37 HG13 0.02 0.01 -0.05 -0.04 0.97 0.92 1xbsA1 VAL 37 HG23 0.02 0.01 0.08 -0.04 0.95 1.02 1xbsA1 CYS 38 H 0.03 0.05 -0.49 -0.55 8.50 7.54 1xbsA1 CYS 38 HA 0.03 0.03 0.39 -0.75 4.58 4.28 1xbsA1 CYS 38 HB2 0.02 0.26 0.06 -0.04 2.97 3.27 1xbsA1 CYS 38 HB3 0.02 -0.01 -0.10 -0.04 2.97 2.85 1xbsA1 LEU 39 H 0.02 0.56 -0.09 -0.55 8.37 8.31 1xbsA1 LEU 39 HA 0.01 -0.01 0.37 -0.75 4.35 3.96 1xbsA1 LEU 39 HB2 0.01 0.14 0.22 -0.04 1.64 1.97 1xbsA1 LEU 39 HB3 0.01 -0.08 0.02 -0.04 1.64 1.55 1xbsA1 LEU 39 HG 0.01 0.25 -0.09 -0.04 1.64 1.76 1xbsA1 LEU 39 HD13 0.01 -0.05 -0.02 -0.04 0.93 0.82 1xbsA1 LEU 39 HD23 0.00 -0.05 0.04 -0.04 0.89 0.84 1xbsA1 GLN 40 H 0.02 0.43 -0.25 -0.55 8.47 8.11 1xbsA1 GLN 40 HA 0.01 0.02 0.42 -0.75 4.36 4.06 1xbsA1 GLN 40 HB2 0.02 0.17 0.19 -0.04 2.15 2.49 1xbsA1 GLN 40 HB3 0.03 -0.02 0.00 -0.04 2.02 1.99 1xbsA1 GLN 40 HG2 0.02 -0.02 0.03 -0.04 2.40 2.39 1xbsA1 GLN 40 HG3 0.02 0.10 0.03 -0.04 2.39 2.49 1xbsA1 GLN 40 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.91 1xbsA1 GLN 40 HE22 0.01 0.01 -0.01 -0.04 7.69 7.66 1xbsA1 LEU 41 H 0.02 0.47 -0.13 -0.55 8.37 8.19 1xbsA1 LEU 41 HA 0.04 -0.01 0.47 -0.75 4.35 4.09 1xbsA1 LEU 41 HB2 0.05 0.02 0.09 -0.04 1.64 1.76 1xbsA1 LEU 41 HB3 0.03 0.08 0.16 -0.04 1.64 1.87 1xbsA1 LEU 41 HG -0.02 -0.04 -0.29 -0.04 1.64 1.24 1xbsA1 LEU 41 HD13 0.17 -0.00 0.03 -0.04 0.93 1.08 1xbsA1 LEU 41 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 1xbsA1 ASP 42 H -0.00 0.75 -0.00 -0.55 8.40 8.60 1xbsA1 ASP 42 HA -0.04 -0.01 0.34 -0.75 4.63 4.17 1xbsA1 ASP 42 HB2 -0.01 0.12 0.10 -0.04 2.71 2.89 1xbsA1 ASP 42 HB3 -0.01 -0.04 0.00 -0.04 2.70 2.61 1xbsA1 ASP 43 H -0.01 0.52 -0.29 -0.55 8.40 8.08 1xbsA1 ASP 43 HA -0.00 0.00 0.42 -0.75 4.63 4.29 1xbsA1 ASP 43 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 1xbsA1 ASP 43 HB3 0.00 0.17 0.16 -0.04 2.70 2.99 1xbsA1 ILE 44 H -0.02 0.40 -0.17 -0.55 8.25 7.90 1xbsA1 ILE 44 HA -0.03 -0.03 0.36 -0.75 4.18 3.73 1xbsA1 ILE 44 HB -0.06 0.17 0.19 -0.04 1.89 2.15 1xbsA1 ILE 44 HG12 0.02 -0.12 -0.07 -0.04 1.49 1.28 1xbsA1 ILE 44 HG13 0.01 0.11 0.07 -0.04 1.21 1.37 1xbsA1 ILE 44 HG23 -0.18 -0.03 -0.16 -0.04 0.93 0.51 1xbsA1 ILE 44 HD13 0.10 -0.01 -0.11 -0.04 0.88 0.82 1xbsA1 LEU 45 H -0.14 0.57 -0.16 -0.55 8.37 8.10 1xbsA1 LEU 45 HA -0.35 0.01 0.36 -0.75 4.35 3.62 1xbsA1 LEU 45 HB2 -0.09 0.07 0.10 -0.04 1.64 1.67 1xbsA1 LEU 45 HB3 -0.12 -0.04 -0.04 -0.04 1.64 1.40 1xbsA1 LEU 45 HG -0.24 0.21 -0.14 -0.04 1.64 1.44 1xbsA1 LEU 45 HD13 -0.07 -0.02 -0.16 -0.04 0.93 0.64 1xbsA1 LEU 45 HD23 -0.77 -0.01 -0.13 -0.04 0.89 -0.06 1xbsA1 SER 46 H -0.03 0.75 -0.12 -0.55 8.46 8.52 1xbsA1 SER 46 HA 0.09 0.01 0.52 -0.75 4.49 4.35 1xbsA1 SER 46 HB2 0.01 0.08 0.28 -0.04 3.95 4.28 1xbsA1 SER 46 HB3 0.06 -0.07 0.13 -0.04 3.93 4.01 1xbsA1 LYS 47 H -0.00 0.75 0.08 -0.55 8.42 8.69 1xbsA1 LYS 47 HA 0.02 0.06 0.47 -0.75 4.32 4.11 1xbsA1 LYS 47 HB2 0.00 0.04 0.07 -0.04 1.87 1.95 1xbsA1 LYS 47 HB3 0.01 -0.05 0.16 -0.04 1.79 1.86 1xbsA1 LYS 47 HG2 0.01 -0.02 0.03 -0.04 1.46 1.45 1xbsA1 LYS 47 HG3 0.01 0.09 0.10 -0.04 1.46 1.62 1xbsA1 LYS 47 HD2 0.01 -0.02 -0.04 -0.04 1.69 1.60 1xbsA1 LYS 47 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 1xbsA1 LYS 47 HE2 0.01 -0.00 0.00 -0.04 2.99 2.96 1xbsA1 LYS 47 HE3 0.01 -0.00 0.00 -0.04 2.99 2.96 1xbsA1 THR 48 H 0.00 0.19 -0.75 -0.55 8.28 7.18 1xbsA1 THR 48 HA 0.01 0.16 0.98 -0.75 4.39 4.79 1xbsA1 THR 48 HB 0.11 -0.07 0.00 -0.04 4.32 4.32 1xbsA1 THR 48 HG23 0.06 0.01 -0.14 -0.04 1.22 1.11 1xbsA1 SER 49 H -0.02 0.36 0.02 -0.55 8.46 8.28 1xbsA1 SER 49 HA -0.04 0.04 0.29 -0.75 4.49 4.03 1xbsA1 SER 49 HB2 -0.25 -0.04 0.06 -0.04 3.95 3.68 1xbsA1 SER 49 HB3 -0.04 0.23 0.21 -0.04 3.93 4.28 1xbsA1 SER 50 H -0.16 0.20 -0.19 -0.55 8.46 7.77 1xbsA1 SER 50 HA -0.25 0.07 0.44 -0.75 4.49 4.00 1xbsA1 SER 50 HB2 -0.09 0.02 -0.01 -0.04 3.95 3.84 1xbsA1 SER 50 HB3 -0.13 0.07 0.08 -0.04 3.93 3.91 1xbsA1 ASP 51 H -0.06 0.14 -0.18 -0.55 8.40 7.74 1xbsA1 ASP 51 HA -0.06 0.02 0.34 -0.75 4.63 4.18 1xbsA1 ASP 51 HB2 -0.04 0.10 0.01 -0.04 2.71 2.74 1xbsA1 ASP 51 HB3 -0.04 -0.04 0.12 -0.04 2.70 2.70 1xbsA1 LEU 52 H -0.09 0.28 -0.90 -0.55 8.37 7.12 1xbsA1 LEU 52 HA -0.11 0.11 0.90 -0.75 4.35 4.49 1xbsA1 LEU 52 HB2 -0.04 0.11 -0.01 -0.04 1.64 1.65 1xbsA1 LEU 52 HB3 -0.08 -0.11 0.05 -0.04 1.64 1.45 1xbsA1 LEU 52 HG -0.05 0.05 -0.20 -0.04 1.64 1.40 1xbsA1 LEU 52 HD13 0.01 -0.04 -0.25 -0.04 0.93 0.61 1xbsA1 LEU 52 HD23 -0.16 -0.01 -0.05 -0.04 0.89 0.63 1xbsA1 SER 53 H -0.12 0.53 0.04 -0.55 8.46 8.37 1xbsA1 SER 53 HA -0.11 0.10 0.45 -0.75 4.49 4.18 1xbsA1 SER 53 HB2 -0.15 -0.00 0.24 -0.04 3.95 4.00 1xbsA1 SER 53 HB3 -0.09 -0.01 0.15 -0.04 3.93 3.93 1xbsA1 LYS 54 H -0.10 0.07 -0.48 -0.55 8.42 7.36 1xbsA1 LYS 54 HA -0.07 0.03 0.37 -0.75 4.32 3.89 1xbsA1 LYS 54 HB2 -0.15 0.01 0.03 -0.04 1.87 1.72 1xbsA1 LYS 54 HB3 -0.12 -0.00 0.01 -0.04 1.79 1.64 1xbsA1 LYS 54 HG2 -0.06 -0.02 0.01 -0.04 1.46 1.36 1xbsA1 LYS 54 HG3 -0.08 -0.00 -0.00 -0.04 1.46 1.34 1xbsA1 LYS 54 HD2 -0.08 0.05 0.02 -0.04 1.69 1.64 1xbsA1 LYS 54 HD3 -0.06 -0.01 0.00 -0.04 1.68 1.57 1xbsA1 LYS 54 HE2 -0.04 -0.02 0.00 -0.04 2.99 2.89 1xbsA1 LYS 54 HE3 -0.05 0.01 0.00 -0.04 2.99 2.92 1xbsA1 MET 55 H -0.19 0.41 -0.04 -0.55 8.47 8.10 1xbsA1 MET 55 HA -0.24 0.27 1.03 -0.75 4.52 4.83 1xbsA1 MET 55 HB2 -1.00 -0.05 0.20 -0.04 2.15 1.25 1xbsA1 MET 55 HB3 -1.56 0.03 -0.03 -0.04 2.03 0.43 1xbsA1 MET 55 HG2 -0.32 -0.04 0.04 -0.04 2.63 2.28 1xbsA1 MET 55 HG3 -0.29 0.01 -0.06 -0.04 2.56 2.18 1xbsA1 MET 55 HE3 -0.09 0.01 -0.06 -0.04 2.10 1.91 1xbsA1 ALA 56 H -0.07 0.52 0.02 -0.55 8.40 8.33 1xbsA1 ALA 56 HA 0.09 0.09 0.75 -0.75 4.34 4.52 1xbsA1 ALA 56 HB3 0.03 -0.00 -0.11 -0.04 1.41 1.28 1xbsA1 ALA 57 H 0.12 0.59 0.14 -0.55 8.40 8.71 1xbsA1 ALA 57 HA -0.02 0.14 0.82 -0.75 4.34 4.52 1xbsA1 ALA 57 HB3 0.15 -0.00 -0.02 -0.04 1.41 1.50 1xbsA1 ILE 58 H -0.12 0.20 0.13 -0.55 8.25 7.92 1xbsA1 ILE 58 HA 0.12 0.25 1.17 -0.75 4.18 4.97 1xbsA1 ILE 58 HB -0.01 -0.02 0.05 -0.04 1.89 1.87 1xbsA1 ILE 58 HG12 0.19 0.04 -0.24 -0.04 1.49 1.44 1xbsA1 ILE 58 HG13 0.07 -0.03 -0.39 -0.04 1.21 0.82 1xbsA1 ILE 58 HG23 0.03 -0.01 -0.12 -0.04 0.93 0.79 1xbsA1 ILE 58 HD13 0.17 -0.00 -0.10 -0.04 0.88 0.91 1xbsA1 TYR 59 H 0.18 0.69 0.36 -0.55 8.29 8.97 1xbsA1 TYR 59 HA -0.00 0.24 0.76 -0.75 4.56 4.80 1xbsA1 TYR 59 HB2 -0.08 -0.01 -0.08 -0.04 3.06 2.85 1xbsA1 TYR 59 HB3 -0.07 -0.07 -0.15 -0.04 2.98 2.65 1xbsA1 TYR 59 HD2 -0.02 -0.00 -0.30 -0.04 7.15 6.80 1xbsA1 TYR 59 HE2 0.00 0.01 -0.15 -0.04 6.85 6.66 1xbsA1 LEU 60 H 0.05 0.48 0.19 -0.55 8.37 8.55 1xbsA1 LEU 60 HA -0.04 0.17 0.96 -0.75 4.35 4.68 1xbsA1 LEU 60 HB2 -0.02 0.02 0.13 -0.04 1.64 1.73 1xbsA1 LEU 60 HB3 -0.03 -0.08 0.00 -0.04 1.64 1.50 1xbsA1 LEU 60 HG -0.01 0.11 -0.13 -0.04 1.64 1.56 1xbsA1 LEU 60 HD13 -0.02 -0.01 -0.05 -0.04 0.93 0.81 1xbsA1 LEU 60 HD23 -0.01 0.01 -0.13 -0.04 0.89 0.72 1xbsA1 VAL 61 H -0.17 0.80 0.27 -0.55 8.24 8.59 1xbsA1 VAL 61 HA -0.16 0.26 0.92 -0.75 4.13 4.39 1xbsA1 VAL 61 HB -1.10 0.01 -0.16 -0.04 2.12 0.82 1xbsA1 VAL 61 HG13 -0.38 0.01 -0.26 -0.04 0.97 0.30 1xbsA1 VAL 61 HG23 -0.39 -0.00 -0.37 -0.04 0.95 0.15 1xbsA1 ASP 62 H -0.06 0.27 0.13 -0.55 8.40 8.19 1xbsA1 ASP 62 HA 0.01 0.27 0.72 -0.75 4.63 4.88 1xbsA1 ASP 62 HB2 -0.00 0.06 0.13 -0.04 2.71 2.86 1xbsA1 ASP 62 HB3 0.01 0.03 0.21 -0.04 2.70 2.90 1xbsA1 VAL 63 H 0.10 0.64 0.33 -0.55 8.24 8.76 1xbsA1 VAL 63 HA 0.27 0.11 0.26 -0.75 4.13 4.01 1xbsA1 VAL 63 HB 0.15 0.06 -0.03 -0.04 2.12 2.26 1xbsA1 VAL 63 HG13 0.24 0.03 -0.12 -0.04 0.97 1.09 1xbsA1 VAL 63 HG23 0.08 0.03 -0.12 -0.04 0.95 0.90 1xbsA1 ASP 64 H 0.06 0.04 -0.23 -0.55 8.40 7.72 1xbsA1 ASP 64 HA 0.05 0.19 0.56 -0.75 4.63 4.67 1xbsA1 ASP 64 HB2 0.03 -0.05 0.06 -0.04 2.71 2.72 1xbsA1 ASP 64 HB3 0.03 0.06 0.02 -0.04 2.70 2.77 1xbsA1 GLN 65 H 0.04 0.02 -0.15 -0.55 8.47 7.84 1xbsA1 GLN 65 HA 0.03 0.11 0.50 -0.75 4.36 4.25 1xbsA1 GLN 65 HB2 0.02 -0.06 0.13 -0.04 2.15 2.19 1xbsA1 GLN 65 HB3 0.02 0.02 0.12 -0.04 2.02 2.14 1xbsA1 GLN 65 HG2 0.02 0.29 0.22 -0.04 2.40 2.88 1xbsA1 GLN 65 HG3 0.02 -0.07 0.20 -0.04 2.39 2.49 1xbsA1 GLN 65 HE21 0.00 -0.02 0.05 -0.04 6.97 6.96 1xbsA1 GLN 65 HE22 0.01 -0.01 0.07 -0.04 7.69 7.72 1xbsA1 THR 66 H 0.10 0.24 -0.66 -0.55 8.28 7.41 1xbsA1 THR 66 HA 0.09 0.09 0.82 -0.75 4.39 4.63 1xbsA1 THR 66 HB 0.21 0.08 -0.01 -0.04 4.32 4.56 1xbsA1 THR 66 HG23 0.25 -0.08 -0.11 -0.04 1.22 1.24 1xbsA1 ALA 67 H 0.06 0.27 -0.14 -0.55 8.40 8.05 1xbsA1 ALA 67 HA 0.09 0.19 0.42 -0.75 4.34 4.28 1xbsA1 ALA 67 HB3 0.03 0.05 0.08 -0.04 1.41 1.52 1xbsA1 VAL 68 H 0.01 0.08 -0.13 -0.55 8.24 7.65 1xbsA1 VAL 68 HA -0.05 0.13 0.40 -0.75 4.13 3.86 1xbsA1 VAL 68 HB -0.23 0.09 -0.01 -0.04 2.12 1.93 1xbsA1 VAL 68 HG13 -0.07 0.01 0.05 -0.04 0.97 0.92 1xbsA1 VAL 68 HG23 -0.15 -0.01 0.00 -0.04 0.95 0.75 1xbsA1 TYR 69 H 0.10 0.10 -0.23 -0.55 8.29 7.72 1xbsA1 TYR 69 HA -0.20 0.11 0.44 -0.75 4.56 4.16 1xbsA1 TYR 69 HB2 0.21 0.00 0.04 -0.04 3.06 3.27 1xbsA1 TYR 69 HB3 0.25 0.07 -0.14 -0.04 2.98 3.12 1xbsA1 TYR 69 HD2 -0.27 -0.04 -0.03 -0.04 7.15 6.77 1xbsA1 TYR 69 HE2 -0.05 0.09 -0.04 -0.04 6.85 6.81 1xbsA1 THR 70 H 0.19 0.35 -0.13 -0.55 8.28 8.14 1xbsA1 THR 70 HA -0.08 0.02 0.32 -0.75 4.39 3.89 1xbsA1 THR 70 HB 0.09 0.07 0.16 -0.04 4.32 4.60 1xbsA1 THR 70 HG23 0.07 -0.00 -0.09 -0.04 1.22 1.15 1xbsA1 GLN 71 H 0.03 0.60 -0.23 -0.55 8.47 8.32 1xbsA1 GLN 71 HA 0.02 0.04 0.43 -0.75 4.36 4.09 1xbsA1 GLN 71 HB2 0.01 0.08 0.13 -0.04 2.15 2.33 1xbsA1 GLN 71 HB3 -0.00 0.09 0.14 -0.04 2.02 2.21 1xbsA1 GLN 71 HG2 0.01 0.01 -0.06 -0.04 2.40 2.33 1xbsA1 GLN 71 HG3 0.01 -0.01 0.04 -0.04 2.39 2.38 1xbsA1 GLN 71 HE21 -0.00 -0.03 -0.02 -0.04 6.97 6.87 1xbsA1 GLN 71 HE22 0.00 0.01 -0.01 -0.04 7.69 7.65 1xbsA1 TYR 72 H 0.01 0.56 -0.03 -0.55 8.29 8.29 1xbsA1 TYR 72 HA -0.10 0.00 0.39 -0.75 4.56 4.10 1xbsA1 TYR 72 HB2 -0.28 0.01 0.13 -0.04 3.06 2.88 1xbsA1 TYR 72 HB3 -0.48 -0.00 0.18 -0.04 2.98 2.63 1xbsA1 TYR 72 HD2 -0.41 -0.02 -0.02 -0.04 7.15 6.66 1xbsA1 TYR 72 HE2 0.17 -0.00 -0.02 -0.04 6.85 6.96 1xbsA1 PHE 73 H -0.08 0.54 -0.35 -0.55 8.34 7.89 1xbsA1 PHE 73 HA -0.10 0.14 0.66 -0.75 4.62 4.56 1xbsA1 PHE 73 HB2 -0.23 0.01 -0.01 -0.04 3.15 2.88 1xbsA1 PHE 73 HB3 -0.08 -0.03 0.02 -0.04 3.06 2.92 1xbsA1 PHE 73 HD2 -0.46 0.01 -0.13 -0.04 7.28 6.66 1xbsA1 PHE 73 HE2 0.19 -0.04 -0.10 -0.04 7.38 7.39 1xbsA1 PHE 73 HZ 0.24 -0.02 -0.11 -0.04 7.32 7.40 1xbsA1 ASP 74 H 0.03 0.44 -0.56 -0.55 8.40 7.75 1xbsA1 ASP 74 HA 0.03 0.04 0.31 -0.75 4.63 4.26 1xbsA1 ASP 74 HB2 0.02 0.03 -0.14 -0.04 2.71 2.58 1xbsA1 ASP 74 HB3 0.04 0.06 0.06 -0.04 2.70 2.82 1xbsA1 ILE 75 H 0.04 0.57 -0.05 -0.55 8.25 8.26 1xbsA1 ILE 75 HA 0.06 0.07 0.61 -0.75 4.18 4.17 1xbsA1 ILE 75 HB 0.02 -0.04 0.08 -0.04 1.89 1.92 1xbsA1 ILE 75 HG12 0.02 0.03 -0.12 -0.04 1.49 1.38 1xbsA1 ILE 75 HG13 0.05 0.04 -0.25 -0.04 1.21 1.00 1xbsA1 ILE 75 HG23 0.07 -0.02 -0.25 -0.04 0.93 0.70 1xbsA1 ILE 75 HD13 -0.29 -0.03 -0.06 -0.04 0.88 0.46 1xbsA1 SER 76 H 0.06 0.04 0.21 -0.55 8.46 8.22 1xbsA1 SER 76 HA -0.07 0.19 0.87 -0.75 4.49 4.73 1xbsA1 SER 76 HB2 -0.04 -0.01 0.06 -0.04 3.95 3.92 1xbsA1 SER 76 HB3 -0.27 -0.04 -0.02 -0.04 3.93 3.56 1xbsA1 TYR 77 H 0.15 0.05 0.16 -0.55 8.29 8.11 1xbsA1 TYR 77 HA 0.01 0.16 0.85 -0.75 4.56 4.83 1xbsA1 TYR 77 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.04 1xbsA1 TYR 77 HB3 -0.02 0.06 -0.03 -0.04 2.98 2.95 1xbsA1 TYR 77 HD2 -0.01 -0.01 0.02 -0.04 7.15 7.10 1xbsA1 TYR 77 HE2 -0.01 0.00 -0.02 -0.04 6.85 6.79 1xbsA1 ILE 78 H 0.12 0.21 0.15 -0.55 8.25 8.18 1xbsA1 ILE 78 HA 0.11 0.22 0.77 -0.75 4.18 4.52 1xbsA1 ILE 78 HB 0.08 -0.05 0.15 -0.04 1.89 2.02 1xbsA1 ILE 78 HG12 0.06 0.04 0.03 -0.04 1.49 1.57 1xbsA1 ILE 78 HG13 0.06 0.01 -0.10 -0.04 1.21 1.14 1xbsA1 ILE 78 HG23 0.09 0.02 -0.25 -0.04 0.93 0.75 1xbsA1 ILE 78 HD13 0.05 -0.03 -0.05 -0.04 0.88 0.80 1xbsA1 PRO 79 HA 0.10 0.22 0.53 -0.51 4.44 4.78 1xbsA1 PRO 79 HB2 0.09 0.11 -0.10 -0.04 2.28 2.33 1xbsA1 PRO 79 HB3 0.06 -0.10 0.01 -0.04 2.02 1.95 1xbsA1 PRO 79 HG2 0.07 0.20 -0.01 -0.04 2.03 2.24 1xbsA1 PRO 79 HG3 0.06 0.04 -0.15 -0.04 2.03 1.93 1xbsA1 PRO 79 HD2 0.04 0.08 0.33 -0.04 3.68 4.09 1xbsA1 PRO 79 HD3 0.05 -0.08 -0.11 -0.04 3.65 3.46 1xbsA1 SER 80 H 0.16 0.58 0.35 -0.55 8.46 8.99 1xbsA1 SER 80 HA 0.10 0.23 0.97 -0.75 4.49 5.04 1xbsA1 SER 80 HB2 0.12 -0.06 0.16 -0.04 3.95 4.13 1xbsA1 SER 80 HB3 0.06 0.03 -0.06 -0.04 3.93 3.92 1xbsA1 THR 81 H 0.17 0.78 0.29 -0.55 8.28 8.97 1xbsA1 THR 81 HA 0.05 0.35 1.31 -0.75 4.39 5.35 1xbsA1 THR 81 HB 0.14 -0.01 0.07 -0.04 4.32 4.48 1xbsA1 THR 81 HG23 -0.40 -0.00 -0.30 -0.04 1.22 0.48 1xbsA1 VAL 82 H -0.09 0.53 0.37 -0.55 8.24 8.49 1xbsA1 VAL 82 HA -0.08 0.24 1.03 -0.75 4.13 4.57 1xbsA1 VAL 82 HB -0.27 -0.09 0.08 -0.04 2.12 1.79 1xbsA1 VAL 82 HG13 -0.52 0.06 -0.03 -0.04 0.97 0.43 1xbsA1 VAL 82 HG23 -0.75 0.02 -0.12 -0.04 0.95 0.06 1xbsA1 PHE 83 H 0.21 0.36 0.24 -0.55 8.34 8.59 1xbsA1 PHE 83 HA 0.21 0.42 1.17 -0.75 4.62 5.67 1xbsA1 PHE 83 HB2 0.12 0.05 0.03 -0.04 3.15 3.31 1xbsA1 PHE 83 HB3 0.15 0.04 -0.04 -0.04 3.06 3.16 1xbsA1 PHE 83 HD2 0.19 0.09 -0.12 -0.04 7.28 7.39 1xbsA1 PHE 83 HE2 0.32 -0.03 -0.15 -0.04 7.38 7.48 1xbsA1 PHE 83 HZ 0.30 -0.06 -0.17 -0.04 7.32 7.35 1xbsA1 PHE 84 H 0.43 0.56 0.36 -0.55 8.34 9.13 1xbsA1 PHE 84 HA 0.20 0.33 1.05 -0.75 4.62 5.45 1xbsA1 PHE 84 HB2 0.08 -0.04 -0.01 -0.04 3.15 3.13 1xbsA1 PHE 84 HB3 0.10 -0.05 -0.15 -0.04 3.06 2.93 1xbsA1 PHE 84 HD2 0.02 -0.07 -0.57 -0.04 7.28 6.62 1xbsA1 PHE 84 HE2 -0.07 0.04 -0.13 -0.04 7.38 7.18 1xbsA1 PHE 84 HZ 0.37 -0.02 -0.08 -0.04 7.32 7.55 1xbsA1 PHE 85 H 0.34 0.53 0.16 -0.55 8.34 8.82 1xbsA1 PHE 85 HA 0.16 0.17 0.75 -0.75 4.62 4.94 1xbsA1 PHE 85 HB2 0.10 0.01 -0.27 -0.04 3.15 2.95 1xbsA1 PHE 85 HB3 0.07 0.05 0.05 -0.04 3.06 3.18 1xbsA1 PHE 85 HD2 0.08 -0.01 -0.28 -0.04 7.28 7.02 1xbsA1 PHE 85 HE2 0.03 0.08 -0.19 -0.04 7.38 7.26 1xbsA1 PHE 85 HZ -0.08 0.03 -0.07 -0.04 7.32 7.16 1xbsA1 ASN 86 H -0.24 0.24 0.11 -0.55 8.53 8.10 1xbsA1 ASN 86 HA -0.09 0.22 0.45 -0.75 4.76 4.58 1xbsA1 ASN 86 HB2 0.02 0.14 -0.06 -0.04 2.88 2.94 1xbsA1 ASN 86 HB3 -0.01 0.02 0.30 -0.04 2.79 3.06 1xbsA1 ASN 86 HD21 -0.30 -0.01 0.07 -0.04 7.03 6.75 1xbsA1 ASN 86 HD22 -0.02 0.12 -0.04 -0.04 7.74 7.76 1xbsA1 GLY 87 H 0.16 0.08 -0.20 -0.55 8.43 7.92 1xbsA1 GLY 87 HA2 0.22 0.06 0.25 -0.51 4.01 4.03 1xbsA1 GLY 87 HA3 0.15 0.12 0.58 -0.51 4.01 4.36 1xbsA1 GLN 88 H 0.24 0.48 -0.51 -0.55 8.47 8.14 1xbsA1 GLN 88 HA 0.16 0.10 0.84 -0.75 4.36 4.71 1xbsA1 GLN 88 HB2 0.19 0.20 0.14 -0.04 2.15 2.65 1xbsA1 GLN 88 HB3 0.09 0.03 -0.07 -0.04 2.02 2.03 1xbsA1 GLN 88 HG2 0.10 -0.06 -0.02 -0.04 2.40 2.38 1xbsA1 GLN 88 HG3 0.14 0.03 -0.14 -0.04 2.39 2.38 1xbsA1 GLN 88 HE21 0.07 0.00 -0.01 -0.04 6.97 6.99 1xbsA1 GLN 88 HE22 0.07 -0.06 -0.01 -0.04 7.69 7.65 1xbsA1 HIS 89 H -0.02 0.14 0.17 -0.55 8.41 8.16 1xbsA1 HIS 89 HA -1.51 0.07 0.55 -0.75 4.63 2.99 1xbsA1 HIS 89 HB2 -0.37 -0.04 0.13 -0.04 3.26 2.94 1xbsA1 HIS 89 HB3 -0.16 -0.03 0.20 -0.04 3.20 3.16 1xbsA1 HIS 89 HD2 0.19 -0.05 -0.00 -0.04 6.97 7.06 1xbsA1 HIS 89 HE1 -0.07 0.41 0.22 -0.04 7.75 8.27 1xbsA1 MET 90 H 0.00 0.66 0.46 -0.55 8.47 9.05 1xbsA1 MET 90 HA 0.00 0.18 0.68 -0.75 4.52 4.62 1xbsA1 MET 90 HB2 0.16 -0.05 -0.08 -0.04 2.15 2.14 1xbsA1 MET 90 HB3 0.02 -0.02 -0.18 -0.04 2.03 1.81 1xbsA1 MET 90 HG2 0.13 0.06 -0.16 -0.04 2.63 2.62 1xbsA1 MET 90 HG3 0.10 -0.06 -0.25 -0.04 2.56 2.31 1xbsA1 MET 90 HE3 -0.09 -0.00 -0.43 -0.04 2.10 1.54 1xbsA1 LYS 91 H -0.04 0.55 0.33 -0.55 8.42 8.70 1xbsA1 LYS 91 HA -0.00 0.35 0.93 -0.75 4.32 4.84 1xbsA1 LYS 91 HB2 -0.05 -0.03 0.21 -0.04 1.87 1.96 1xbsA1 LYS 91 HB3 0.00 -0.07 -0.02 -0.04 1.79 1.67 1xbsA1 LYS 91 HG2 -0.16 0.03 -0.17 -0.04 1.46 1.11 1xbsA1 LYS 91 HG3 -0.12 0.12 -0.04 -0.04 1.46 1.39 1xbsA1 LYS 91 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1xbsA1 LYS 91 HD3 0.00 -0.06 -0.06 -0.04 1.68 1.52 1xbsA1 LYS 91 HE2 -0.14 -0.02 -0.08 -0.04 2.99 2.70 1xbsA1 LYS 91 HE3 -0.13 0.03 -0.04 -0.04 2.99 2.81 1xbsA1 VAL 92 H -0.14 0.69 0.27 -0.55 8.24 8.51 1xbsA1 VAL 92 HA -0.27 0.25 0.99 -0.75 4.13 4.34 1xbsA1 VAL 92 HB -0.67 0.02 -0.03 -0.04 2.12 1.40 1xbsA1 VAL 92 HG13 -0.32 -0.10 -0.20 -0.04 0.97 0.31 1xbsA1 VAL 92 HG23 -0.15 0.02 -0.31 -0.04 0.95 0.47 1xbsA1 ASP 93 H -0.35 0.54 0.34 -0.55 8.40 8.38 1xbsA1 ASP 93 HA -0.88 0.17 0.38 -0.75 4.63 3.54 1xbsA1 ASP 93 HB2 -0.31 0.06 0.02 -0.04 2.71 2.44 1xbsA1 ASP 93 HB3 -0.21 -0.12 0.04 -0.04 2.70 2.37 1xbsA1 TYR 94 H -0.35 -0.01 -0.18 -0.55 8.29 7.20 1xbsA1 TYR 94 HA 0.06 -0.05 0.30 -0.75 4.56 4.12 1xbsA1 TYR 94 HB2 0.02 -0.24 0.08 -0.04 3.06 2.88 1xbsA1 TYR 94 HB3 0.05 -0.04 0.06 -0.04 2.98 3.01 1xbsA1 TYR 94 HD2 0.14 -0.01 -0.05 -0.04 7.15 7.19 1xbsA1 TYR 94 HE2 0.23 0.11 -0.24 -0.04 6.85 6.91 1xbsA1 GLY 95 H 0.22 -0.04 0.21 -0.55 8.43 8.27 1xbsA1 GLY 95 HA2 0.04 0.11 0.63 -0.51 4.01 4.28 1xbsA1 GLY 95 HA3 0.06 -0.09 0.38 -0.51 4.01 3.86 1xbsA1 SER 96 H 0.11 -0.04 0.19 -0.55 8.46 8.17 1xbsA1 SER 96 HA 0.05 0.09 0.40 -0.75 4.49 4.28 1xbsA1 SER 96 HB2 0.04 -0.05 0.20 -0.04 3.95 4.10 1xbsA1 SER 96 HB3 0.07 -0.07 0.08 -0.04 3.93 3.97 1xbsA1 PRO 97 HA -0.01 0.16 0.50 -0.51 4.44 4.59 1xbsA1 PRO 97 HB2 -0.04 0.02 0.04 -0.04 2.28 2.26 1xbsA1 PRO 97 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1xbsA1 PRO 97 HG2 0.01 -0.00 0.10 -0.04 2.03 2.10 1xbsA1 PRO 97 HG3 0.00 0.04 0.10 -0.04 2.03 2.12 1xbsA1 PRO 97 HD2 0.02 0.04 0.26 -0.04 3.68 3.96 1xbsA1 PRO 97 HD3 0.02 0.15 0.19 -0.04 3.65 3.97 1xbsA1 ASP 98 H 0.07 0.06 -0.21 -0.55 8.40 7.78 1xbsA1 ASP 98 HA -0.02 0.12 0.80 -0.75 4.63 4.77 1xbsA1 ASP 98 HB2 0.04 -0.01 0.10 -0.04 2.71 2.79 1xbsA1 ASP 98 HB3 0.09 0.03 0.21 -0.04 2.70 2.98 1xbsA1 HIS 99 H -0.07 0.25 0.17 -0.55 8.41 8.22 1xbsA1 HIS 99 HA -0.08 0.36 0.65 -0.75 4.63 4.80 1xbsA1 HIS 99 HB2 -0.07 -0.02 -0.00 -0.04 3.26 3.13 1xbsA1 HIS 99 HB3 -0.13 -0.11 -0.06 -0.04 3.20 2.87 1xbsA1 HIS 99 HD2 -0.01 0.03 -0.55 -0.04 6.97 6.39 1xbsA1 HIS 99 HE1 -0.04 -0.06 -0.05 -0.04 7.75 7.56 1xbsA1 THR 100 H 0.09 -0.02 -0.22 -0.55 8.28 7.58 1xbsA1 THR 100 HA 0.00 0.16 0.49 -0.75 4.39 4.29 1xbsA1 THR 100 HB 0.05 -0.06 0.08 -0.04 4.32 4.35 1xbsA1 THR 100 HG23 0.18 0.02 -0.11 -0.04 1.22 1.26 1xbsA1 LYS 101 H 0.26 0.23 -0.21 -0.55 8.42 8.14 1xbsA1 LYS 101 HA 0.31 0.19 0.72 -0.75 4.32 4.78 1xbsA1 LYS 101 HB2 0.09 -0.02 -0.17 -0.04 1.87 1.73 1xbsA1 LYS 101 HB3 0.05 0.10 -0.27 -0.04 1.79 1.63 1xbsA1 LYS 101 HG2 0.11 -0.12 -0.16 -0.04 1.46 1.26 1xbsA1 LYS 101 HG3 0.09 -0.06 -0.19 -0.04 1.46 1.26 1xbsA1 LYS 101 HD2 0.05 -0.10 -0.15 -0.04 1.69 1.45 1xbsA1 LYS 101 HD3 0.06 0.15 -0.16 -0.04 1.68 1.68 1xbsA1 LYS 101 HE2 0.07 -0.15 -0.02 -0.04 2.99 2.85 1xbsA1 LYS 101 HE3 0.07 -0.02 -0.11 -0.04 2.99 2.89 1xbsA1 PHE 102 H 0.43 0.61 0.26 -0.55 8.34 9.09 1xbsA1 PHE 102 HA -0.46 0.11 0.78 -0.75 4.62 4.29 1xbsA1 PHE 102 HB2 0.12 0.00 -0.01 -0.04 3.15 3.21 1xbsA1 PHE 102 HB3 0.27 0.00 0.11 -0.04 3.06 3.40 1xbsA1 PHE 102 HD2 -0.48 -0.04 -0.33 -0.04 7.28 6.39 1xbsA1 PHE 102 HE2 -0.45 -0.03 -0.59 -0.04 7.38 6.27 1xbsA1 PHE 102 HZ -0.74 0.13 -0.26 -0.04 7.32 6.41 1xbsA1 VAL 103 H -0.68 0.17 0.15 -0.55 8.24 7.33 1xbsA1 VAL 103 HA -0.08 0.22 0.99 -0.75 4.13 4.50 1xbsA1 VAL 103 HB -0.28 -0.04 0.14 -0.04 2.12 1.90 1xbsA1 VAL 103 HG13 -0.11 0.00 -0.15 -0.04 0.97 0.67 1xbsA1 VAL 103 HG23 -0.02 0.02 -0.10 -0.04 0.95 0.81 1xbsA1 GLY 104 H -0.03 0.69 0.22 -0.55 8.43 8.76 1xbsA1 GLY 104 HA2 -0.04 -0.03 0.26 -0.51 4.01 3.69 1xbsA1 GLY 104 HA3 -0.18 0.16 0.83 -0.51 4.01 4.32 1xbsA1 SER 105 H -0.02 0.12 0.11 -0.55 8.46 8.13 1xbsA1 SER 105 HA 0.03 0.19 0.78 -0.75 4.49 4.74 1xbsA1 SER 105 HB2 0.04 0.02 -0.04 -0.04 3.95 3.93 1xbsA1 SER 105 HB3 0.03 -0.00 -0.05 -0.04 3.93 3.87 1xbsA1 PHE 106 H 0.24 0.15 0.06 -0.55 8.34 8.23 1xbsA1 PHE 106 HA 0.15 0.26 0.85 -0.75 4.62 5.13 1xbsA1 PHE 106 HB2 0.02 0.08 0.07 -0.04 3.15 3.27 1xbsA1 PHE 106 HB3 0.05 -0.13 0.06 -0.04 3.06 3.01 1xbsA1 PHE 106 HD2 -0.08 -0.02 -0.08 -0.04 7.28 7.05 1xbsA1 PHE 106 HE2 -0.34 0.02 -0.17 -0.04 7.38 6.86 1xbsA1 PHE 106 HZ -0.50 0.04 -0.17 -0.04 7.32 6.66 1xbsA1 LYS 107 H 0.18 0.32 0.19 -0.55 8.42 8.56 1xbsA1 LYS 107 HA 0.08 0.03 0.40 -0.75 4.32 4.07 1xbsA1 LYS 107 HB2 0.10 -0.13 0.18 -0.04 1.87 1.99 1xbsA1 LYS 107 HB3 0.07 -0.01 0.06 -0.04 1.79 1.87 1xbsA1 LYS 107 HG2 0.05 -0.11 0.12 -0.04 1.46 1.48 1xbsA1 LYS 107 HG3 0.09 0.44 0.31 -0.04 1.46 2.26 1xbsA1 LYS 107 HD2 0.08 -0.05 0.06 -0.04 1.69 1.73 1xbsA1 LYS 107 HD3 0.05 -0.06 0.01 -0.04 1.68 1.64 1xbsA1 LYS 107 HE2 0.03 -0.10 -0.13 -0.04 2.99 2.75 1xbsA1 LYS 107 HE3 0.06 0.28 -0.44 -0.04 2.99 2.85 1xbsA1 THR 108 H 0.14 0.00 -0.06 -0.55 8.28 7.82 1xbsA1 THR 108 HA 0.07 0.36 0.90 -0.75 4.39 4.96 1xbsA1 THR 108 HB 0.04 -0.12 0.21 -0.04 4.32 4.41 1xbsA1 THR 108 HG23 0.05 0.04 -0.14 -0.04 1.22 1.13 1xbsA1 LYS 109 H 0.04 0.20 0.16 -0.55 8.42 8.27 1xbsA1 LYS 109 HA 0.04 0.18 0.59 -0.75 4.32 4.37 1xbsA1 GLN 110 H 0.03 0.05 -0.03 -0.55 8.47 7.96 1xbsA1 GLN 110 HA -0.01 0.16 0.36 -0.75 4.36 4.12 1xbsA1 GLN 110 HB2 0.01 0.02 0.09 -0.04 2.15 2.23 1xbsA1 GLN 110 HB3 0.01 -0.02 0.00 -0.04 2.02 1.98 1xbsA1 GLN 110 HG2 -0.00 0.05 -0.02 -0.04 2.40 2.38 1xbsA1 GLN 110 HG3 -0.01 0.01 -0.10 -0.04 2.39 2.24 1xbsA1 GLN 110 HE21 -0.04 0.07 -0.02 -0.04 6.97 6.94 1xbsA1 GLN 110 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.59 1xbsA1 ASP 111 H 0.05 0.01 -0.32 -0.55 8.40 7.59 1xbsA1 ASP 111 HA 0.03 0.10 0.34 -0.75 4.63 4.36 1xbsA1 ASP 111 HB2 0.18 0.06 0.06 -0.04 2.71 2.97 1xbsA1 ASP 111 HB3 0.28 0.10 -0.01 -0.04 2.70 3.03 1xbsA1 PHE 112 H -0.11 0.22 -0.26 -0.55 8.34 7.64 1xbsA1 PHE 112 HA -0.90 0.02 0.27 -0.75 4.62 3.25 1xbsA1 PHE 112 HB2 -1.31 -0.03 0.01 -0.04 3.15 1.78 1xbsA1 PHE 112 HB3 -0.39 0.15 0.02 -0.04 3.06 2.80 1xbsA1 PHE 112 HD2 -0.63 0.01 -0.15 -0.04 7.28 6.47 1xbsA1 PHE 112 HE2 0.03 0.02 -0.17 -0.04 7.38 7.23 1xbsA1 PHE 112 HZ 0.02 0.03 -0.15 -0.04 7.32 7.18 1xbsA1 ILE 113 H -0.10 0.34 -0.30 -0.55 8.25 7.64 1xbsA1 ILE 113 HA -0.35 0.06 0.34 -0.75 4.18 3.48 1xbsA1 ILE 113 HB -0.08 0.04 0.11 -0.04 1.89 1.91 1xbsA1 ILE 113 HG12 -0.02 0.01 -0.02 -0.04 1.49 1.42 1xbsA1 ILE 113 HG13 0.01 0.19 0.09 -0.04 1.21 1.46 1xbsA1 ILE 113 HG23 -0.10 -0.00 -0.08 -0.04 0.93 0.71 1xbsA1 ILE 113 HD13 -0.01 -0.06 -0.13 -0.04 0.88 0.64 1xbsA1 ASP 114 H -0.13 0.71 -0.13 -0.55 8.40 8.30 1xbsA1 ASP 114 HA -0.10 0.01 0.43 -0.75 4.63 4.22 1xbsA1 ASP 114 HB2 -0.05 0.11 0.22 -0.04 2.71 2.95 1xbsA1 ASP 114 HB3 -0.05 -0.05 -0.02 -0.04 2.70 2.54 1xbsA1 LEU 115 H -0.17 0.77 0.05 -0.55 8.37 8.47 1xbsA1 LEU 115 HA -0.10 -0.03 0.35 -0.75 4.35 3.82 1xbsA1 LEU 115 HB2 -0.01 -0.07 0.02 -0.04 1.64 1.54 1xbsA1 LEU 115 HB3 -0.30 0.10 0.05 -0.04 1.64 1.44 1xbsA1 LEU 115 HG -0.33 0.05 -0.33 -0.04 1.64 0.98 1xbsA1 LEU 115 HD13 -0.01 -0.03 -0.02 -0.04 0.93 0.83 1xbsA1 LEU 115 HD23 0.19 -0.00 -0.14 -0.04 0.89 0.90 1xbsA1 ILE 116 H -0.45 0.58 -0.38 -0.55 8.25 7.45 1xbsA1 ILE 116 HA -0.29 -0.01 0.32 -0.75 4.18 3.45 1xbsA1 ILE 116 HB -0.41 0.16 0.08 -0.04 1.89 1.68 1xbsA1 ILE 116 HG12 -1.24 0.30 0.03 -0.04 1.49 0.54 1xbsA1 ILE 116 HG13 -1.10 -0.05 -0.11 -0.04 1.21 -0.10 1xbsA1 ILE 116 HG23 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1xbsA1 ILE 116 HD13 -0.15 -0.03 -0.12 -0.04 0.88 0.54 1xbsA1 GLU 117 H -0.17 0.48 -0.19 -0.55 8.60 8.18 1xbsA1 GLU 117 HA -0.02 0.03 0.48 -0.75 4.29 4.02 1xbsA1 GLU 117 HB2 -0.07 0.08 0.19 -0.04 2.09 2.25 1xbsA1 GLU 117 HB3 -0.03 -0.07 0.05 -0.04 1.99 1.89 1xbsA1 GLU 117 HG2 -0.10 -0.04 0.04 -0.04 2.34 2.19 1xbsA1 GLU 117 HG3 -0.12 0.34 0.14 -0.04 2.34 2.66 1xbsA1 VAL 118 H -0.09 0.50 -0.03 -0.55 8.24 8.06 1xbsA1 VAL 118 HA -0.07 -0.02 0.37 -0.75 4.13 3.66 1xbsA1 VAL 118 HB -0.11 0.13 0.13 -0.04 2.12 2.23 1xbsA1 VAL 118 HG13 -0.09 0.10 -0.06 -0.04 0.97 0.87 1xbsA1 VAL 118 HG23 -0.06 0.03 0.06 -0.04 0.95 0.93 1xbsA1 ILE 119 H -0.14 0.51 -0.29 -0.55 8.25 7.78 1xbsA1 ILE 119 HA -0.14 -0.01 0.26 -0.75 4.18 3.53 1xbsA1 ILE 119 HB -0.13 0.12 0.08 -0.04 1.89 1.92 1xbsA1 ILE 119 HG12 -0.26 -0.05 -0.15 -0.04 1.49 0.99 1xbsA1 ILE 119 HG13 -0.26 0.20 -0.02 -0.04 1.21 1.09 1xbsA1 ILE 119 HG23 -0.04 -0.01 -0.24 -0.04 0.93 0.60 1xbsA1 ILE 119 HD13 -0.85 -0.03 -0.19 -0.04 0.88 -0.24 1xbsA1 TYR 120 H 0.05 0.69 -0.04 -0.55 8.29 8.44 1xbsA1 TYR 120 HA -0.09 0.01 0.36 -0.75 4.56 4.08 1xbsA1 TYR 120 HB2 -0.03 0.09 0.19 -0.04 3.06 3.27 1xbsA1 TYR 120 HB3 -0.06 0.00 0.22 -0.04 2.98 3.10 1xbsA1 TYR 120 HD2 0.08 -0.03 0.04 -0.04 7.15 7.20 1xbsA1 TYR 120 HE2 0.11 0.18 0.13 -0.04 6.85 7.22 1xbsA1 ARG 121 H -0.01 0.72 -0.06 -0.55 8.46 8.56 1xbsA1 ARG 121 HA -0.22 0.04 0.49 -0.75 4.34 3.89 1xbsA1 ARG 121 HB2 -0.06 0.06 0.15 -0.04 1.90 2.00 1xbsA1 ARG 121 HB3 -0.07 -0.04 -0.01 -0.04 1.80 1.64 1xbsA1 ARG 121 HG2 0.03 -0.02 0.02 -0.04 1.67 1.66 1xbsA1 ARG 121 HG3 0.05 0.09 0.04 -0.04 1.67 1.81 1xbsA1 ARG 121 HD2 -0.03 -0.01 -0.01 -0.04 3.22 3.13 1xbsA1 ARG 121 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 1xbsA1 GLY 122 H -0.13 0.64 0.02 -0.55 8.43 8.41 1xbsA1 GLY 122 HA2 -0.13 -0.03 0.33 -0.51 4.01 3.66 1xbsA1 GLY 122 HA3 -0.14 0.06 0.28 -0.51 4.01 3.69 1xbsA1 ALA 123 H -0.33 0.70 -0.37 -0.55 8.40 7.85 1xbsA1 ALA 123 HA -0.38 0.14 0.40 -0.75 4.34 3.74 1xbsA1 ALA 123 HB3 -1.05 -0.01 -0.01 -0.04 1.41 0.30 1xbsA1 MET 124 H -0.57 0.67 -0.02 -0.55 8.47 8.00 1xbsA1 MET 124 HA -0.27 -0.01 0.48 -0.75 4.52 3.97 1xbsA1 MET 124 HB2 -0.74 0.29 0.26 -0.04 2.15 1.92 1xbsA1 MET 124 HB3 -0.30 -0.04 0.12 -0.04 2.03 1.77 1xbsA1 MET 124 HG2 -0.23 -0.06 0.05 -0.04 2.63 2.35 1xbsA1 MET 124 HG3 -0.11 -0.06 0.09 -0.04 2.56 2.44 1xbsA1 MET 124 HE3 0.15 0.01 0.08 -0.04 2.10 2.29 1xbsA1 ARG 125 H -0.22 0.62 -0.33 -0.55 8.46 7.97 1xbsA1 ARG 125 HA -0.09 0.05 0.59 -0.75 4.34 4.14 1xbsA1 ARG 125 HB2 -0.11 0.07 0.06 -0.04 1.90 1.88 1xbsA1 ARG 125 HB3 -0.07 -0.09 0.16 -0.04 1.80 1.75 1xbsA1 ARG 125 HG2 -0.09 -0.02 -0.06 -0.04 1.67 1.46 1xbsA1 ARG 125 HG3 -0.11 0.04 -0.11 -0.04 1.67 1.45 1xbsA1 ARG 125 HD2 -0.05 -0.02 0.01 -0.04 3.22 3.13 1xbsA1 ARG 125 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.05 1xbsA1 GLY 126 H -0.15 0.46 -0.68 -0.55 8.43 7.51 1xbsA1 GLY 126 HA2 -0.05 0.05 0.31 -0.51 4.01 3.81 1xbsA1 GLY 126 HA3 -0.04 -0.04 0.45 -0.51 4.01 3.87 1xbsA1 LYS 127 H -0.14 0.67 0.02 -0.55 8.42 8.42 1xbsA1 LYS 127 HA -0.06 0.07 0.69 -0.75 4.32 4.27 1xbsA1 LYS 127 HB2 -0.12 -0.02 -0.15 -0.04 1.87 1.54 1xbsA1 LYS 127 HB3 -0.08 -0.10 0.15 -0.04 1.79 1.72 1xbsA1 LYS 127 HG2 -0.07 -0.01 -0.06 -0.04 1.46 1.29 1xbsA1 LYS 127 HG3 -0.10 0.16 -0.01 -0.04 1.46 1.47 1xbsA1 LYS 127 HD2 -0.07 -0.04 0.03 -0.04 1.69 1.57 1xbsA1 LYS 127 HD3 -0.09 -0.06 0.06 -0.04 1.68 1.56 1xbsA1 LYS 127 HE2 -0.06 0.09 0.12 -0.04 2.99 3.09 1xbsA1 LYS 127 HE3 -0.05 -0.02 0.04 -0.04 2.99 2.91 1xbsA1 LEU 128 H -0.05 -0.00 0.21 -0.55 8.37 7.98 1xbsA1 LEU 128 HA -0.04 0.23 0.78 -0.75 4.35 4.57 1xbsA1 LEU 128 HB2 -0.03 -0.05 0.03 -0.04 1.64 1.56 1xbsA1 LEU 128 HB3 -0.02 0.01 0.11 -0.04 1.64 1.69 1xbsA1 LEU 128 HG -0.02 0.05 -0.31 -0.04 1.64 1.32 1xbsA1 LEU 128 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.85 1xbsA1 LEU 128 HD23 0.01 0.06 -0.05 -0.04 0.89 0.87 1xbsA1 ILE 129 H -0.07 0.06 0.17 -0.55 8.25 7.87 1xbsA1 ILE 129 HA -0.08 0.37 0.86 -0.75 4.18 4.59 1xbsA1 ILE 129 HB -0.04 0.06 -0.06 -0.04 1.89 1.80 1xbsA1 ILE 129 HG12 -0.05 -0.04 -0.13 -0.04 1.49 1.23 1xbsA1 ILE 129 HG13 -0.09 -0.01 -0.49 -0.04 1.21 0.58 1xbsA1 ILE 129 HG23 -0.04 -0.03 0.01 -0.04 0.93 0.83 1xbsA1 ILE 129 HD13 -0.12 0.04 -0.21 -0.04 0.88 0.54 1xbsA1 VAL 130 H -0.13 0.60 0.30 -0.55 8.24 8.45 1xbsA1 VAL 130 HA -0.10 0.15 0.77 -0.75 4.13 4.19 1xbsA1 VAL 130 HB -0.11 -0.00 0.02 -0.04 2.12 1.99 1xbsA1 VAL 130 HG13 -0.12 0.02 -0.33 -0.04 0.97 0.51 1xbsA1 VAL 130 HG23 -0.14 0.01 -0.29 -0.04 0.95 0.49 1xbsA1 GLN 131 H -0.09 0.19 0.12 -0.55 8.47 8.14 1xbsA1 GLN 131 HA -0.16 -0.02 0.96 -0.75 4.36 4.39 1xbsA1 GLN 131 HB2 -0.07 -0.00 0.06 -0.04 2.15 2.10 1xbsA1 GLN 131 HB3 -0.06 0.15 -0.03 -0.04 2.02 2.03 1xbsA1 GLN 131 HG2 -0.12 0.01 -0.08 -0.04 2.40 2.17 1xbsA1 GLN 131 HG3 -0.08 -0.02 -0.10 -0.04 2.39 2.14 1xbsA1 GLN 131 HE21 -0.04 -0.00 -0.03 -0.04 6.97 6.86 1xbsA1 GLN 131 HE22 -0.05 -0.01 -0.04 -0.04 7.69 7.54 1xbsA1 SER 132 H -0.08 0.08 0.12 -0.55 8.46 8.03 1xbsA1 SER 132 HA 0.02 0.13 0.49 -0.75 4.49 4.37 1xbsA1 SER 132 HB2 0.27 -0.11 0.09 -0.04 3.95 4.16 1xbsA1 SER 132 HB3 0.12 0.21 0.18 -0.04 3.93 4.40 1xbsA1 PRO 133 HA 0.00 0.15 0.52 -0.51 4.44 4.60 1xbsA1 PRO 133 HB2 -0.01 -0.01 0.06 -0.04 2.28 2.28 1xbsA1 PRO 133 HB3 -0.02 0.06 0.06 -0.04 2.02 2.07 1xbsA1 PRO 133 HG2 0.01 -0.02 -0.15 -0.04 2.03 1.83 1xbsA1 PRO 133 HG3 -0.04 0.06 -0.30 -0.04 2.03 1.71 1xbsA1 PRO 133 HD2 0.04 -0.01 0.19 -0.04 3.68 3.86 1xbsA1 PRO 133 HD3 -0.03 0.27 0.23 -0.04 3.65 4.08 1xbsA1 ILE 134 H 0.10 -0.04 -0.41 -0.55 8.25 7.35 1xbsA1 ILE 134 HA 0.07 0.26 0.93 -0.75 4.18 4.68 1xbsA1 ILE 134 HB 0.13 -0.09 0.21 -0.04 1.89 2.10 1xbsA1 ILE 134 HG12 0.20 -0.07 -0.07 -0.04 1.49 1.51 1xbsA1 ILE 134 HG13 0.24 0.12 -0.19 -0.04 1.21 1.34 1xbsA1 ILE 134 HG23 0.06 -0.02 -0.14 -0.04 0.93 0.80 1xbsA1 ILE 134 HD13 0.36 0.01 -0.11 -0.04 0.88 1.10 1xbsA1 ASP 135 H 0.13 0.24 0.21 -0.55 8.40 8.44 1xbsA1 ASP 135 HA 0.09 0.19 0.64 -0.75 4.63 4.79 1xbsA1 ASP 135 HB2 0.06 -0.06 -0.11 -0.04 2.71 2.55 1xbsA1 ASP 135 HB3 0.06 0.01 -0.12 -0.04 2.70 2.60 1xbsA1 PRO 136 HA 0.09 0.10 0.41 -0.51 4.44 4.54 1xbsA1 PRO 136 HB2 -0.18 -0.01 0.26 -0.04 2.28 2.32 1xbsA1 PRO 136 HB3 -0.25 0.03 0.15 -0.04 2.02 1.92 1xbsA1 PRO 136 HG2 -0.04 0.01 0.02 -0.04 2.03 1.98 1xbsA1 PRO 136 HG3 -0.07 0.05 0.09 -0.04 2.03 2.06 1xbsA1 PRO 136 HD2 0.02 0.10 0.13 -0.04 3.68 3.89 1xbsA1 PRO 136 HD3 0.02 0.12 0.12 -0.04 3.65 3.87 1xbsA1 LYS 137 H -0.08 0.37 0.07 -0.55 8.42 8.22 1xbsA1 LYS 137 HA 0.01 0.08 0.19 -0.75 4.32 3.84 1xbsA1 LYS 137 HB2 0.05 0.00 0.14 -0.04 1.87 2.02 1xbsA1 LYS 137 HB3 0.02 0.18 -0.52 -0.04 1.79 1.44 1xbsA1 LYS 137 HG2 0.03 -0.01 -0.39 -0.04 1.46 1.05 1xbsA1 LYS 137 HG3 -0.01 -0.05 -0.05 -0.04 1.46 1.30 1xbsA1 LYS 137 HD2 0.01 -0.01 0.01 -0.04 1.69 1.65 1xbsA1 LYS 137 HD3 0.03 0.01 -0.05 -0.04 1.68 1.64 1xbsA1 LYS 137 HE2 0.02 0.03 -0.09 -0.04 2.99 2.92 1xbsA1 LYS 137 HE3 0.01 -0.04 -0.03 -0.04 2.99 2.88