============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 17 0.900 16.584 0.869 7.207 -99.200 -91.000 TRP 23 1.040 -4.899 4.733 -1.719 -99.200 -91.000 TRP6 23 1.020 -3.428 4.640 0.123 -99.200 -91.000 TYR 28 0.840 -21.481 1.288 -8.137 -99.200 -91.000 PHE 32 1.000 -20.186 -1.768 0.399 -99.200 -91.000 TYR 37 0.840 -8.694 3.722 2.160 -99.200 -91.000 TRP 49 1.040 1.893 -10.071 -2.915 -99.200 -91.000 TRP6 49 1.020 2.640 -7.895 -3.428 -99.200 -91.000 PHE 54 1.000 -0.612 -5.369 13.690 -99.200 -91.000 PHE 62 1.000 0.683 2.968 6.403 -99.200 -91.000 TYR 73 0.840 10.912 -4.259 1.367 -99.200 -91.000 PHE 75 1.000 5.932 -0.105 -1.116 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bpvA49 SER 0 H 0.13 0.00 -0.03 -0.55 8.46 8.02 1bpvA49 SER 0 HA 0.11 -0.02 0.19 -0.75 4.49 4.02 1bpvA49 SER 0 HB2 0.06 -0.01 0.04 -0.04 3.95 4.00 1bpvA49 SER 0 HB3 0.12 -0.02 0.10 -0.04 3.93 4.09 1bpvA49 PRO 1 HA 0.05 0.15 0.52 -0.51 4.44 4.66 1bpvA49 PRO 1 HB2 -0.00 0.13 0.01 -0.04 2.28 2.37 1bpvA49 PRO 1 HB3 -0.01 0.04 0.10 -0.04 2.02 2.10 1bpvA49 PRO 1 HG2 0.18 -0.10 0.04 -0.04 2.03 2.11 1bpvA49 PRO 1 HG3 -0.19 0.09 0.06 -0.04 2.03 1.95 1bpvA49 PRO 1 HD2 0.36 0.00 0.21 -0.04 3.68 4.21 1bpvA49 PRO 1 HD3 0.15 0.18 0.16 -0.04 3.65 4.10 1bpvA49 ILE 2 H 0.23 -0.11 -0.14 -0.55 8.25 7.68 1bpvA49 ILE 2 HA 0.24 -0.26 0.31 -0.75 4.18 3.71 1bpvA49 ILE 2 HB 0.25 -0.06 -0.25 -0.04 1.89 1.78 1bpvA49 ILE 2 HG12 0.10 0.09 -0.20 -0.04 1.49 1.43 1bpvA49 ILE 2 HG13 0.25 -0.11 -0.09 -0.04 1.21 1.22 1bpvA49 ILE 2 HG23 0.06 0.06 -0.20 -0.04 0.93 0.81 1bpvA49 ILE 2 HD13 -0.04 0.02 -0.36 -0.04 0.88 0.46 1bpvA49 ASP 3 H 0.15 0.08 0.15 -0.55 8.40 8.22 1bpvA49 ASP 3 HA 0.06 0.33 0.85 -0.75 4.63 5.12 1bpvA49 ASP 3 HB2 0.13 -0.37 0.17 -0.04 2.71 2.60 1bpvA49 ASP 3 HB3 0.10 0.05 -0.09 -0.04 2.70 2.72 1bpvA49 PRO 4 HA 0.02 0.05 0.46 -0.51 4.44 4.46 1bpvA49 PRO 4 HB2 -0.02 0.18 0.00 -0.04 2.28 2.40 1bpvA49 PRO 4 HB3 -0.03 -0.03 -0.10 -0.04 2.02 1.82 1bpvA49 PRO 4 HG2 0.00 0.06 -0.06 -0.04 2.03 1.99 1bpvA49 PRO 4 HG3 -0.02 0.02 -0.11 -0.04 2.03 1.88 1bpvA49 PRO 4 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 1bpvA49 PRO 4 HD3 0.02 0.12 0.10 -0.04 3.65 3.84 1bpvA49 PRO 5 HA 0.31 -0.01 0.32 -0.51 4.44 4.54 1bpvA49 PRO 5 HB2 0.06 0.11 -0.02 -0.04 2.28 2.38 1bpvA49 PRO 5 HB3 0.90 0.07 0.15 -0.04 2.02 3.10 1bpvA49 PRO 5 HG2 0.27 0.03 -0.09 -0.04 2.03 2.20 1bpvA49 PRO 5 HG3 0.49 0.01 0.03 -0.04 2.03 2.52 1bpvA49 PRO 5 HD2 -0.00 0.25 0.12 -0.04 3.68 4.01 1bpvA49 PRO 5 HD3 0.02 0.06 0.18 -0.04 3.65 3.87 1bpvA49 GLY 6 H 0.42 0.58 0.08 -0.55 8.43 8.97 1bpvA49 GLY 6 HA2 0.12 0.11 0.38 -0.51 4.01 4.11 1bpvA49 GLY 6 HA3 0.20 -0.15 0.31 -0.51 4.01 3.86 1bpvA49 LYS 7 H 0.10 0.04 0.11 -0.55 8.42 8.11 1bpvA49 LYS 7 HA 0.02 0.16 0.38 -0.75 4.32 4.13 1bpvA49 LYS 7 HB2 0.04 -0.04 0.09 -0.04 1.87 1.92 1bpvA49 LYS 7 HB3 0.07 -0.09 0.14 -0.04 1.79 1.87 1bpvA49 LYS 7 HG2 0.06 -0.09 -0.12 -0.04 1.46 1.27 1bpvA49 LYS 7 HG3 0.05 0.27 -0.23 -0.04 1.46 1.52 1bpvA49 LYS 7 HD2 0.02 0.00 -0.03 -0.04 1.69 1.64 1bpvA49 LYS 7 HD3 0.03 -0.09 -0.02 -0.04 1.68 1.56 1bpvA49 LYS 7 HE2 0.04 0.12 -0.07 -0.04 2.99 3.04 1bpvA49 LYS 7 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 1bpvA49 PRO 8 HA 0.25 0.07 0.38 -0.51 4.44 4.63 1bpvA49 PRO 8 HB2 0.05 -0.00 0.12 -0.04 2.28 2.40 1bpvA49 PRO 8 HB3 -0.17 -0.04 -0.03 -0.04 2.02 1.74 1bpvA49 PRO 8 HG2 -0.17 -0.01 0.18 -0.04 2.03 2.00 1bpvA49 PRO 8 HG3 -0.43 0.05 0.09 -0.04 2.03 1.70 1bpvA49 PRO 8 HD2 -0.02 0.36 0.16 -0.04 3.68 4.14 1bpvA49 PRO 8 HD3 -0.07 0.12 0.21 -0.04 3.65 3.87 1bpvA49 VAL 9 H 0.25 0.62 0.31 -0.55 8.24 8.87 1bpvA49 VAL 9 HA 0.15 0.14 0.96 -0.75 4.13 4.63 1bpvA49 VAL 9 HB 0.11 0.05 -0.09 -0.04 2.12 2.15 1bpvA49 VAL 9 HG13 0.12 0.05 0.12 -0.04 0.97 1.22 1bpvA49 VAL 9 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.97 1bpvA49 PRO 10 HA 0.12 0.08 0.60 -0.51 4.44 4.73 1bpvA49 PRO 10 HB2 0.13 -0.04 0.08 -0.04 2.28 2.41 1bpvA49 PRO 10 HB3 0.14 0.05 0.03 -0.04 2.02 2.21 1bpvA49 PRO 10 HG2 0.26 0.02 0.04 -0.04 2.03 2.31 1bpvA49 PRO 10 HG3 0.46 0.05 0.02 -0.04 2.03 2.52 1bpvA49 PRO 10 HD2 0.16 0.07 0.23 -0.04 3.68 4.09 1bpvA49 PRO 10 HD3 0.25 0.18 0.11 -0.04 3.65 4.15 1bpvA49 LEU 11 H 0.08 0.18 0.49 -0.55 8.37 8.57 1bpvA49 LEU 11 HA 0.05 0.09 0.57 -0.75 4.35 4.31 1bpvA49 LEU 11 HB2 0.03 0.01 0.12 -0.04 1.64 1.76 1bpvA49 LEU 11 HB3 0.04 -0.05 0.04 -0.04 1.64 1.63 1bpvA49 LEU 11 HG 0.00 -0.00 -0.33 -0.04 1.64 1.27 1bpvA49 LEU 11 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1bpvA49 LEU 11 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.73 1bpvA49 ASN 12 H 0.03 0.50 0.21 -0.55 8.53 8.72 1bpvA49 ASN 12 HA 0.02 0.18 0.70 -0.75 4.76 4.90 1bpvA49 ASN 12 HB2 -0.00 0.08 -0.11 -0.04 2.88 2.82 1bpvA49 ASN 12 HB3 -0.01 -0.07 -0.00 -0.04 2.79 2.66 1bpvA49 ASN 12 HD21 -0.01 0.02 0.02 -0.04 7.03 7.02 1bpvA49 ASN 12 HD22 -0.00 0.05 0.06 -0.04 7.74 7.82 1bpvA49 ILE 13 H 0.02 0.26 0.18 -0.55 8.25 8.16 1bpvA49 ILE 13 HA 0.02 0.04 1.01 -0.75 4.18 4.49 1bpvA49 ILE 13 HB 0.08 -0.07 -0.08 -0.04 1.89 1.77 1bpvA49 ILE 13 HG12 0.05 -0.00 -0.12 -0.04 1.49 1.37 1bpvA49 ILE 13 HG13 0.04 -0.04 0.04 -0.04 1.21 1.22 1bpvA49 ILE 13 HG23 0.12 0.10 -0.05 -0.04 0.93 1.06 1bpvA49 ILE 13 HD13 0.07 0.02 -0.07 -0.04 0.88 0.85 1bpvA49 THR 14 H 0.02 0.31 0.11 -0.55 8.28 8.17 1bpvA49 THR 14 HA 0.01 0.09 0.81 -0.75 4.39 4.54 1bpvA49 THR 14 HB -0.00 -0.27 0.11 -0.04 4.32 4.12 1bpvA49 THR 14 HG23 -0.03 0.00 0.02 -0.04 1.22 1.18 1bpvA49 ARG 15 H 0.00 0.16 -0.08 -0.55 8.46 7.99 1bpvA49 ARG 15 HA 0.10 -0.09 0.13 -0.75 4.34 3.72 1bpvA49 ARG 15 HB2 0.04 0.16 -0.28 -0.04 1.90 1.78 1bpvA49 ARG 15 HB3 0.04 -0.31 -0.75 -0.04 1.80 0.74 1bpvA49 ARG 15 HG2 -0.10 0.25 -0.11 -0.04 1.67 1.67 1bpvA49 ARG 15 HG3 -0.04 -0.21 -0.38 -0.04 1.67 1.00 1bpvA49 ARG 15 HD2 -0.08 -0.24 -0.09 -0.04 3.22 2.77 1bpvA49 ARG 15 HD3 -0.36 0.12 -0.21 -0.04 3.22 2.73 1bpvA49 HIS 16 H 0.07 -0.12 -0.78 -0.55 8.41 7.03 1bpvA49 HIS 16 HA -0.04 0.31 0.56 -0.75 4.63 4.70 1bpvA49 HIS 16 HB2 -0.02 -0.08 -0.10 -0.04 3.26 3.03 1bpvA49 HIS 16 HB3 -0.03 0.03 -0.02 -0.04 3.20 3.14 1bpvA49 HIS 16 HD2 0.01 0.29 -0.79 -0.04 6.97 6.44 1bpvA49 HIS 16 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.70 1bpvA49 THR 17 H 0.03 0.07 -0.13 -0.55 8.28 7.70 1bpvA49 THR 17 HA -0.07 0.24 0.76 -0.75 4.39 4.57 1bpvA49 THR 17 HB -0.08 0.03 -0.16 -0.04 4.32 4.07 1bpvA49 THR 17 HG23 -0.01 -0.02 -0.17 -0.04 1.22 0.97 1bpvA49 VAL 18 H -0.14 0.55 0.21 -0.55 8.24 8.31 1bpvA49 VAL 18 HA -0.05 0.04 1.12 -0.75 4.13 4.48 1bpvA49 VAL 18 HB 0.00 0.10 0.19 -0.04 2.12 2.37 1bpvA49 VAL 18 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.90 1bpvA49 VAL 18 HG23 -0.63 -0.01 0.01 -0.04 0.95 0.27 1bpvA49 THR 19 H -0.04 0.79 0.32 -0.55 8.28 8.79 1bpvA49 THR 19 HA -0.10 0.17 1.18 -0.75 4.39 4.88 1bpvA49 THR 19 HB -0.03 -0.07 0.16 -0.04 4.32 4.35 1bpvA49 THR 19 HG23 -0.02 0.00 -0.21 -0.04 1.22 0.95 1bpvA49 LEU 20 H 0.09 0.67 0.39 -0.55 8.37 8.97 1bpvA49 LEU 20 HA 0.15 -0.08 1.05 -0.75 4.35 4.71 1bpvA49 LEU 20 HB2 0.28 0.08 -0.21 -0.04 1.64 1.75 1bpvA49 LEU 20 HB3 0.19 -0.00 -0.24 -0.04 1.64 1.55 1bpvA49 LEU 20 HG 0.03 0.08 -0.11 -0.04 1.64 1.59 1bpvA49 LEU 20 HD13 -0.43 0.03 -0.39 -0.04 0.93 0.11 1bpvA49 LEU 20 HD23 0.18 0.00 -0.02 -0.04 0.89 1.02 1bpvA49 LYS 21 H 0.22 0.51 0.28 -0.55 8.42 8.88 1bpvA49 LYS 21 HA 0.04 0.50 1.14 -0.75 4.32 5.24 1bpvA49 LYS 21 HB2 -0.02 -0.09 0.02 -0.04 1.87 1.74 1bpvA49 LYS 21 HB3 0.05 0.03 0.12 -0.04 1.79 1.95 1bpvA49 LYS 21 HG2 -0.08 -0.05 -0.02 -0.04 1.46 1.26 1bpvA49 LYS 21 HG3 -0.11 0.13 -0.03 -0.04 1.46 1.40 1bpvA49 LYS 21 HD2 -0.58 0.08 -0.22 -0.04 1.69 0.93 1bpvA49 LYS 21 HD3 -0.25 -0.10 -0.13 -0.04 1.68 1.16 1bpvA49 LYS 21 HE2 -0.31 -0.13 -0.08 -0.04 2.99 2.42 1bpvA49 LYS 21 HE3 -0.17 -0.03 -0.05 -0.04 2.99 2.71 1bpvA49 TRP 22 H -0.47 0.31 0.24 -0.55 7.97 7.50 1bpvA49 TRP 22 HA 0.02 0.18 0.61 -0.75 4.62 4.68 1bpvA49 TRP 22 HB2 0.04 -0.11 -0.21 -0.04 3.23 2.91 1bpvA49 TRP 22 HB3 0.05 -0.01 -0.35 -0.04 3.23 2.87 1bpvA49 TRP 22 HD1 0.07 0.09 0.04 -0.04 7.22 7.38 1bpvA49 TRP 22 HE1 0.16 -0.00 -0.05 -0.04 10.20 10.27 1bpvA49 TRP 22 HE3 0.04 -0.26 -0.54 -0.04 7.59 6.79 1bpvA49 TRP 22 HZ2 -0.15 0.07 -0.04 -0.04 7.44 7.28 1bpvA49 TRP 22 HZ3 0.09 0.09 0.00 -0.04 7.13 7.27 1bpvA49 TRP 22 HH2 0.03 -0.04 -0.13 -0.04 7.19 7.01 1bpvA49 ALA 23 H 0.33 0.10 0.06 -0.55 8.40 8.35 1bpvA49 ALA 23 HA -0.01 0.17 0.80 -0.75 4.34 4.54 1bpvA49 ALA 23 HB3 0.09 0.01 0.08 -0.04 1.41 1.55 1bpvA49 LYS 24 H 0.04 0.13 0.18 -0.55 8.42 8.21 1bpvA49 LYS 24 HA 0.20 0.17 0.80 -0.75 4.32 4.74 1bpvA49 LYS 24 HB2 0.00 -0.08 0.08 -0.04 1.87 1.84 1bpvA49 LYS 24 HB3 0.05 0.04 0.10 -0.04 1.79 1.93 1bpvA49 LYS 24 HG2 0.19 0.03 0.07 -0.04 1.46 1.70 1bpvA49 LYS 24 HG3 0.07 -0.05 0.02 -0.04 1.46 1.46 1bpvA49 LYS 24 HD2 0.09 0.32 -0.39 -0.04 1.69 1.67 1bpvA49 LYS 24 HD3 0.12 -0.04 -0.09 -0.04 1.68 1.63 1bpvA49 LYS 24 HE2 0.05 -0.08 -0.02 -0.04 2.99 2.89 1bpvA49 LYS 24 HE3 0.05 0.03 -0.09 -0.04 2.99 2.94 1bpvA49 PRO 25 HA 0.12 0.11 0.14 -0.51 4.44 4.30 1bpvA49 PRO 25 HB2 0.11 -0.02 -0.20 -0.04 2.28 2.13 1bpvA49 PRO 25 HB3 0.11 0.05 -0.01 -0.04 2.02 2.13 1bpvA49 PRO 25 HG2 0.13 0.00 -0.06 -0.04 2.03 2.07 1bpvA49 PRO 25 HG3 0.15 0.07 -0.48 -0.04 2.03 1.74 1bpvA49 PRO 25 HD2 0.21 0.12 0.10 -0.04 3.68 4.08 1bpvA49 PRO 25 HD3 0.32 0.13 0.19 -0.04 3.65 4.24 1bpvA49 GLU 26 H 0.11 -0.06 0.11 -0.55 8.60 8.21 1bpvA49 GLU 26 HA 0.07 0.29 0.90 -0.75 4.29 4.80 1bpvA49 GLU 26 HB2 0.10 -0.06 -0.01 -0.04 2.09 2.08 1bpvA49 GLU 26 HB3 0.07 0.02 0.06 -0.04 1.99 2.10 1bpvA49 GLU 26 HG2 0.06 0.15 -0.19 -0.04 2.34 2.32 1bpvA49 GLU 26 HG3 0.07 -0.06 -0.13 -0.04 2.34 2.18 1bpvA49 TYR 27 H 0.17 -0.12 0.08 -0.55 8.29 7.87 1bpvA49 TYR 27 HA -0.01 0.34 0.92 -0.75 4.56 5.06 1bpvA49 TYR 27 HB2 0.01 0.06 -0.03 -0.04 3.06 3.06 1bpvA49 TYR 27 HB3 0.01 -0.22 0.10 -0.04 2.98 2.83 1bpvA49 TYR 27 HD2 -0.01 -0.13 -0.01 -0.04 7.15 6.96 1bpvA49 TYR 27 HE2 -0.03 -0.01 0.05 -0.04 6.85 6.82 1bpvA49 THR 28 H 0.21 0.09 0.09 -0.55 8.28 8.13 1bpvA49 THR 28 HA 0.20 -0.24 0.40 -0.75 4.39 3.99 1bpvA49 THR 28 HB 0.25 -0.13 0.08 -0.04 4.32 4.47 1bpvA49 THR 28 HG23 0.11 0.04 -0.10 -0.04 1.22 1.23 1bpvA49 GLY 29 H 0.12 -0.02 -0.24 -0.55 8.43 7.75 1bpvA49 GLY 29 HA2 -0.26 0.07 0.33 -0.51 4.01 3.65 1bpvA49 GLY 29 HA3 -0.44 -0.06 0.34 -0.51 4.01 3.34 1bpvA49 GLY 30 H -1.71 0.03 0.37 -0.55 8.43 6.57 1bpvA49 GLY 30 HA2 -0.38 0.23 0.65 -0.51 4.01 4.00 1bpvA49 GLY 30 HA3 -0.43 -0.04 0.38 -0.51 4.01 3.41 1bpvA49 PHE 31 H -0.55 0.75 0.31 -0.55 8.34 8.30 1bpvA49 PHE 31 HA -0.03 0.19 0.96 -0.75 4.62 4.98 1bpvA49 PHE 31 HB2 -0.03 0.12 0.10 -0.04 3.15 3.30 1bpvA49 PHE 31 HB3 -0.03 -0.33 0.31 -0.04 3.06 2.97 1bpvA49 PHE 31 HD2 -0.02 0.08 -0.03 -0.04 7.28 7.26 1bpvA49 PHE 31 HE2 -0.01 0.04 -0.12 -0.04 7.38 7.25 1bpvA49 PHE 31 HZ -0.01 0.10 -0.06 -0.04 7.32 7.32 1bpvA49 LYS 32 H 0.15 -0.15 0.26 -0.55 8.42 8.12 1bpvA49 LYS 32 HA 0.07 0.29 0.89 -0.75 4.32 4.81 1bpvA49 LYS 32 HB2 0.04 0.04 -0.08 -0.04 1.87 1.82 1bpvA49 LYS 32 HB3 0.05 -0.07 0.02 -0.04 1.79 1.75 1bpvA49 LYS 32 HG2 0.07 0.20 -0.03 -0.04 1.46 1.66 1bpvA49 LYS 32 HG3 0.05 0.01 0.07 -0.04 1.46 1.55 1bpvA49 LYS 32 HD2 0.03 -0.01 -0.01 -0.04 1.69 1.65 1bpvA49 LYS 32 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.59 1bpvA49 LYS 32 HE2 0.04 -0.05 -0.11 -0.04 2.99 2.82 1bpvA49 LYS 32 HE3 0.06 0.11 -0.04 -0.04 2.99 3.07 1bpvA49 ILE 33 H 0.06 -0.39 0.19 -0.55 8.25 7.57 1bpvA49 ILE 33 HA -0.07 -0.02 0.47 -0.75 4.18 3.81 1bpvA49 ILE 33 HB -0.02 0.32 0.23 -0.04 1.89 2.38 1bpvA49 ILE 33 HG12 -0.08 -0.03 -0.12 -0.04 1.49 1.22 1bpvA49 ILE 33 HG13 0.04 -0.13 -0.52 -0.04 1.21 0.56 1bpvA49 ILE 33 HG23 -0.63 -0.02 -0.07 -0.04 0.93 0.17 1bpvA49 ILE 33 HD13 -0.07 0.03 -0.10 -0.04 0.88 0.70 1bpvA49 THR 34 H -0.06 0.20 0.06 -0.55 8.28 7.93 1bpvA49 THR 34 HA 0.08 0.27 0.82 -0.75 4.39 4.81 1bpvA49 THR 34 HB 0.03 0.01 0.13 -0.04 4.32 4.44 1bpvA49 THR 34 HG23 0.01 0.01 -0.20 -0.04 1.22 0.99 1bpvA49 SER 35 H -0.11 0.20 -0.14 -0.55 8.46 7.86 1bpvA49 SER 35 HA 0.15 -0.05 0.21 -0.75 4.49 4.05 1bpvA49 SER 35 HB2 -0.00 0.24 -0.10 -0.04 3.95 4.05 1bpvA49 SER 35 HB3 -0.05 -0.05 -0.07 -0.04 3.93 3.72 1bpvA49 TYR 36 H 0.34 0.15 -0.00 -0.55 8.29 8.23 1bpvA49 TYR 36 HA 0.04 0.20 1.01 -0.75 4.56 5.07 1bpvA49 TYR 36 HB2 0.39 0.08 0.18 -0.04 3.06 3.67 1bpvA49 TYR 36 HB3 0.28 -0.01 -0.03 -0.04 2.98 3.18 1bpvA49 TYR 36 HD2 0.36 -0.03 -0.14 -0.04 7.15 7.31 1bpvA49 TYR 36 HE2 0.21 0.01 -0.05 -0.04 6.85 6.98 1bpvA49 ILE 37 H -0.05 0.26 0.18 -0.55 8.25 8.10 1bpvA49 ILE 37 HA -0.10 0.05 0.69 -0.75 4.18 4.08 1bpvA49 ILE 37 HB -0.05 -0.05 0.07 -0.04 1.89 1.82 1bpvA49 ILE 37 HG12 -0.05 -0.02 -0.16 -0.04 1.49 1.22 1bpvA49 ILE 37 HG13 -0.06 -0.02 -0.02 -0.04 1.21 1.08 1bpvA49 ILE 37 HG23 -0.02 0.01 -0.07 -0.04 0.93 0.81 1bpvA49 ILE 37 HD13 -0.04 0.01 -0.05 -0.04 0.88 0.76 1bpvA49 VAL 38 H -0.16 0.16 0.21 -0.55 8.24 7.90 1bpvA49 VAL 38 HA -0.11 0.13 1.16 -0.75 4.13 4.55 1bpvA49 VAL 38 HB -0.28 0.01 -0.08 -0.04 2.12 1.73 1bpvA49 VAL 38 HG13 -0.11 -0.03 0.08 -0.04 0.97 0.88 1bpvA49 VAL 38 HG23 0.05 0.07 -0.33 -0.04 0.95 0.69 1bpvA49 GLU 39 H -0.02 0.32 0.22 -0.55 8.60 8.58 1bpvA49 GLU 39 HA 0.16 0.08 0.24 -0.75 4.29 4.00 1bpvA49 GLU 39 HB2 0.09 -0.03 -0.07 -0.04 2.09 2.05 1bpvA49 GLU 39 HB3 0.28 -0.09 -0.30 -0.04 1.99 1.83 1bpvA49 GLU 39 HG2 0.02 -0.02 -0.20 -0.04 2.34 2.09 1bpvA49 GLU 39 HG3 -0.06 0.03 -0.08 -0.04 2.34 2.19 1bpvA49 LYS 40 H 0.30 0.30 0.31 -0.55 8.42 8.78 1bpvA49 LYS 40 HA 0.51 0.41 1.20 -0.75 4.32 5.68 1bpvA49 LYS 40 HB2 0.42 -0.01 -0.06 -0.04 1.87 2.18 1bpvA49 LYS 40 HB3 0.45 0.04 -0.07 -0.04 1.79 2.18 1bpvA49 LYS 40 HG2 0.20 0.06 0.18 -0.04 1.46 1.87 1bpvA49 LYS 40 HG3 0.20 -0.14 0.16 -0.04 1.46 1.63 1bpvA49 LYS 40 HD2 0.21 -0.02 -0.15 -0.04 1.69 1.69 1bpvA49 LYS 40 HD3 0.11 -0.01 -0.11 -0.04 1.68 1.64 1bpvA49 LYS 40 HE2 0.09 0.05 -0.05 -0.04 2.99 3.04 1bpvA49 LYS 40 HE3 0.11 -0.06 -0.08 -0.04 2.99 2.92 1bpvA49 ARG 41 H -0.00 0.88 0.35 -0.55 8.46 9.13 1bpvA49 ARG 41 HA -0.52 -0.12 1.09 -0.75 4.34 4.03 1bpvA49 ARG 41 HB2 -3.37 0.03 -0.02 -0.04 1.90 -1.49 1bpvA49 ARG 41 HB3 -0.93 0.01 0.22 -0.04 1.80 1.06 1bpvA49 ARG 41 HG2 -0.62 0.03 -0.16 -0.04 1.67 0.87 1bpvA49 ARG 41 HG3 -0.75 -0.15 -0.08 -0.04 1.67 0.65 1bpvA49 ARG 41 HD2 -0.67 0.07 -0.15 -0.04 3.22 2.43 1bpvA49 ARG 41 HD3 -2.62 -0.02 -0.11 -0.04 3.22 0.44 1bpvA49 ASP 42 H -0.20 0.06 0.12 -0.55 8.40 7.84 1bpvA49 ASP 42 HA -0.85 0.16 0.51 -0.75 4.63 3.70 1bpvA49 ASP 42 HB2 -0.13 0.01 0.14 -0.04 2.71 2.68 1bpvA49 ASP 42 HB3 0.09 -0.01 0.05 -0.04 2.70 2.78 1bpvA49 LEU 43 H -0.49 0.55 0.40 -0.55 8.37 8.28 1bpvA49 LEU 43 HA -0.24 -0.13 0.37 -0.75 4.35 3.59 1bpvA49 LEU 43 HB2 -0.23 0.09 0.14 -0.04 1.64 1.60 1bpvA49 LEU 43 HB3 -0.17 -0.06 0.10 -0.04 1.64 1.48 1bpvA49 LEU 43 HG -0.30 0.23 0.16 -0.04 1.64 1.69 1bpvA49 LEU 43 HD13 -0.14 -0.05 -0.13 -0.04 0.93 0.58 1bpvA49 LEU 43 HD23 -0.26 -0.05 -0.11 -0.04 0.89 0.43 1bpvA49 PRO 44 HA -0.14 0.01 0.33 -0.51 4.44 4.13 1bpvA49 PRO 44 HB2 -0.08 0.03 0.20 -0.04 2.28 2.39 1bpvA49 PRO 44 HB3 -0.08 -0.01 0.12 -0.04 2.02 2.01 1bpvA49 PRO 44 HG2 -0.07 0.05 0.00 -0.04 2.03 1.96 1bpvA49 PRO 44 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 1bpvA49 PRO 44 HD2 -0.10 0.13 0.17 -0.04 3.68 3.84 1bpvA49 PRO 44 HD3 -0.10 0.11 0.30 -0.04 3.65 3.91 1bpvA49 ASN 45 H -0.18 0.41 0.02 -0.55 8.53 8.23 1bpvA49 ASN 45 HA -0.13 0.07 0.61 -0.75 4.76 4.55 1bpvA49 ASN 45 HB2 -0.09 0.02 0.14 -0.04 2.88 2.90 1bpvA49 ASN 45 HB3 -0.08 -0.00 0.13 -0.04 2.79 2.80 1bpvA49 ASN 45 HD21 -0.08 0.05 -0.14 -0.04 7.03 6.82 1bpvA49 ASN 45 HD22 -0.06 -0.02 -0.13 -0.04 7.74 7.49 1bpvA49 GLY 46 H -0.26 -0.02 -0.18 -0.55 8.43 7.42 1bpvA49 GLY 46 HA2 -0.18 0.27 0.74 -0.51 4.01 4.34 1bpvA49 GLY 46 HA3 -0.35 -0.31 0.30 -0.51 4.01 3.14 1bpvA49 ARG 47 H -0.23 -0.00 0.23 -0.55 8.46 7.90 1bpvA49 ARG 47 HA -0.13 0.13 0.47 -0.75 4.34 4.05 1bpvA49 ARG 47 HB2 0.01 0.03 0.14 -0.04 1.90 2.05 1bpvA49 ARG 47 HB3 -0.04 0.10 0.06 -0.04 1.80 1.88 1bpvA49 ARG 47 HG2 -0.02 0.04 -0.11 -0.04 1.67 1.53 1bpvA49 ARG 47 HG3 -0.07 -0.08 -0.47 -0.04 1.67 1.00 1bpvA49 ARG 47 HD2 -0.01 -0.06 -0.08 -0.04 3.22 3.03 1bpvA49 ARG 47 HD3 0.02 0.05 -0.37 -0.04 3.22 2.88 1bpvA49 TRP 48 H -0.47 -0.11 0.15 -0.55 7.97 6.99 1bpvA49 TRP 48 HA 0.03 0.05 0.21 -0.75 4.62 4.15 1bpvA49 TRP 48 HB2 0.00 0.13 -0.14 -0.04 3.23 3.18 1bpvA49 TRP 48 HB3 0.01 -0.02 -0.03 -0.04 3.23 3.14 1bpvA49 TRP 48 HD1 -0.01 0.05 -0.15 -0.04 7.22 7.07 1bpvA49 TRP 48 HE1 -0.02 0.03 -0.09 -0.04 10.20 10.08 1bpvA49 TRP 48 HE3 0.03 -0.04 -0.49 -0.04 7.59 7.05 1bpvA49 TRP 48 HZ2 -0.03 0.03 -0.08 -0.04 7.44 7.31 1bpvA49 TRP 48 HZ3 -0.01 0.16 -0.28 -0.04 7.13 6.96 1bpvA49 TRP 48 HH2 -0.06 0.01 -0.15 -0.04 7.19 6.95 1bpvA49 LEU 49 H 0.24 0.33 0.29 -0.55 8.37 8.69 1bpvA49 LEU 49 HA 0.13 0.22 0.94 -0.75 4.35 4.89 1bpvA49 LEU 49 HB2 0.08 -0.06 -0.08 -0.04 1.64 1.53 1bpvA49 LEU 49 HB3 0.08 0.05 -0.13 -0.04 1.64 1.59 1bpvA49 LEU 49 HG 0.04 -0.01 -0.07 -0.04 1.64 1.55 1bpvA49 LEU 49 HD13 0.05 0.00 -0.01 -0.04 0.93 0.94 1bpvA49 LEU 49 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 1bpvA49 LYS 50 H 0.10 0.20 0.05 -0.55 8.42 8.22 1bpvA49 LYS 50 HA 0.08 0.03 0.14 -0.75 4.32 3.81 1bpvA49 LYS 50 HB2 0.07 0.15 -0.00 -0.04 1.87 2.05 1bpvA49 LYS 50 HB3 0.05 -0.03 0.00 -0.04 1.79 1.76 1bpvA49 LYS 50 HG2 0.09 -0.06 0.10 -0.04 1.46 1.55 1bpvA49 LYS 50 HG3 0.14 0.07 0.09 -0.04 1.46 1.72 1bpvA49 LYS 50 HD2 0.06 -0.03 0.01 -0.04 1.69 1.68 1bpvA49 LYS 50 HD3 0.15 -0.01 0.02 -0.04 1.68 1.79 1bpvA49 LYS 50 HE2 0.14 0.24 0.04 -0.04 2.99 3.37 1bpvA49 LYS 50 HE3 0.03 -0.07 -0.01 -0.04 2.99 2.90 1bpvA49 ALA 51 H 0.12 0.27 0.53 -0.55 8.40 8.78 1bpvA49 ALA 51 HA 0.09 0.03 0.34 -0.75 4.34 4.04 1bpvA49 ALA 51 HB3 0.14 0.00 0.09 -0.04 1.41 1.61 1bpvA49 ASN 52 H 0.03 0.12 -0.02 -0.55 8.53 8.12 1bpvA49 ASN 52 HA 0.29 -0.02 0.50 -0.75 4.76 4.78 1bpvA49 ASN 52 HB2 -0.63 -0.04 0.04 -0.04 2.88 2.21 1bpvA49 ASN 52 HB3 -1.09 -0.00 0.13 -0.04 2.79 1.79 1bpvA49 ASN 52 HD21 -0.17 0.14 -0.19 -0.04 7.03 6.78 1bpvA49 ASN 52 HD22 -0.11 -0.08 -0.10 -0.04 7.74 7.41 1bpvA49 PHE 53 H 0.28 0.05 0.26 -0.55 8.34 8.37 1bpvA49 PHE 53 HA 0.01 0.25 0.88 -0.75 4.62 5.01 1bpvA49 PHE 53 HB2 0.05 0.12 0.10 -0.04 3.15 3.37 1bpvA49 PHE 53 HB3 0.04 -0.07 0.05 -0.04 3.06 3.04 1bpvA49 PHE 53 HD2 0.02 0.07 0.04 -0.04 7.28 7.37 1bpvA49 PHE 53 HE2 0.01 -0.03 0.02 -0.04 7.38 7.35 1bpvA49 PHE 53 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1bpvA49 SER 54 H 0.13 -0.04 0.00 -0.55 8.46 8.00 1bpvA49 SER 54 HA -0.02 0.26 0.89 -0.75 4.49 4.86 1bpvA49 SER 54 HB2 0.15 -0.04 0.07 -0.04 3.95 4.09 1bpvA49 SER 54 HB3 0.10 0.05 0.08 -0.04 3.93 4.12 1bpvA49 ASN 55 H 0.03 0.13 0.13 -0.55 8.53 8.28 1bpvA49 ASN 55 HA 0.01 0.14 0.69 -0.75 4.76 4.85 1bpvA49 ASN 55 HB2 0.00 0.05 0.09 -0.04 2.88 2.99 1bpvA49 ASN 55 HB3 0.03 -0.03 0.21 -0.04 2.79 2.96 1bpvA49 ASN 55 HD21 0.04 -0.11 0.13 -0.04 7.03 7.05 1bpvA49 ASN 55 HD22 0.07 0.36 -0.02 -0.04 7.74 8.11 1bpvA49 ILE 56 H 0.06 0.19 0.08 -0.55 8.25 8.02 1bpvA49 ILE 56 HA 0.14 0.14 0.72 -0.75 4.18 4.42 1bpvA49 ILE 56 HB 0.14 -0.08 0.23 -0.04 1.89 2.14 1bpvA49 ILE 56 HG12 -0.05 -0.05 -0.11 -0.04 1.49 1.24 1bpvA49 ILE 56 HG13 -0.22 0.02 -0.17 -0.04 1.21 0.81 1bpvA49 ILE 56 HG23 0.28 0.01 -0.02 -0.04 0.93 1.17 1bpvA49 ILE 56 HD13 -1.31 0.02 0.07 -0.04 0.88 -0.38 1bpvA49 LEU 57 H 0.08 0.25 -0.39 -0.55 8.37 7.76 1bpvA49 LEU 57 HA 0.18 0.02 0.13 -0.75 4.35 3.92 1bpvA49 LEU 57 HB2 0.05 0.01 0.06 -0.04 1.64 1.72 1bpvA49 LEU 57 HB3 0.02 -0.11 0.10 -0.04 1.64 1.61 1bpvA49 LEU 57 HG 0.03 -0.02 -0.01 -0.04 1.64 1.60 1bpvA49 LEU 57 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 1bpvA49 LEU 57 HD23 0.09 0.03 -0.02 -0.04 0.89 0.95 1bpvA49 GLU 58 H -0.04 -0.00 -0.10 -0.55 8.60 7.92 1bpvA49 GLU 58 HA -0.23 0.14 0.45 -0.75 4.29 3.89 1bpvA49 GLU 58 HB2 -0.23 -0.07 0.14 -0.04 2.09 1.89 1bpvA49 GLU 58 HB3 -0.11 0.03 0.09 -0.04 1.99 1.96 1bpvA49 GLU 58 HG2 -0.05 -0.04 0.03 -0.04 2.34 2.24 1bpvA49 GLU 58 HG3 -0.14 -0.05 -0.15 -0.04 2.34 1.96 1bpvA49 ASN 59 H -0.55 0.12 0.11 -0.55 8.53 7.67 1bpvA49 ASN 59 HA -1.78 0.26 0.58 -0.75 4.76 3.06 1bpvA49 ASN 59 HB2 -1.12 0.01 0.11 -0.04 2.88 1.84 1bpvA49 ASN 59 HB3 -2.94 0.01 0.03 -0.04 2.79 -0.15 1bpvA49 ASN 59 HD21 -0.42 0.02 0.05 -0.04 7.03 6.65 1bpvA49 ASN 59 HD22 -0.26 -0.01 -0.01 -0.04 7.74 7.42 1bpvA49 GLU 60 H -0.41 0.02 -0.56 -0.55 8.60 7.10 1bpvA49 GLU 60 HA -0.22 0.24 0.99 -0.75 4.29 4.56 1bpvA49 GLU 60 HB2 -0.21 -0.05 0.01 -0.04 2.09 1.80 1bpvA49 GLU 60 HB3 -0.11 -0.02 0.13 -0.04 1.99 1.94 1bpvA49 GLU 60 HG2 -0.05 0.05 -0.13 -0.04 2.34 2.16 1bpvA49 GLU 60 HG3 -0.10 0.00 -0.03 -0.04 2.34 2.17 1bpvA49 PHE 61 H 0.29 0.62 0.21 -0.55 8.34 8.91 1bpvA49 PHE 61 HA 0.04 0.16 0.89 -0.75 4.62 4.96 1bpvA49 PHE 61 HB2 0.19 0.07 -0.14 -0.04 3.15 3.23 1bpvA49 PHE 61 HB3 0.37 0.07 -0.03 -0.04 3.06 3.44 1bpvA49 PHE 61 HD2 0.07 0.01 -0.16 -0.04 7.28 7.16 1bpvA49 PHE 61 HE2 0.03 -0.09 -0.11 -0.04 7.38 7.17 1bpvA49 PHE 61 HZ 0.05 -0.08 0.09 -0.04 7.32 7.34 1bpvA49 THR 62 H -1.68 0.20 0.15 -0.55 8.28 6.40 1bpvA49 THR 62 HA -0.29 0.18 1.18 -0.75 4.39 4.71 1bpvA49 THR 62 HB -0.43 -0.02 0.01 -0.04 4.32 3.84 1bpvA49 THR 62 HG23 -0.17 -0.00 -0.49 -0.04 1.22 0.52 1bpvA49 VAL 63 H -0.24 0.72 0.33 -0.55 8.24 8.50 1bpvA49 VAL 63 HA 0.21 0.08 0.66 -0.75 4.13 4.32 1bpvA49 VAL 63 HB -0.37 -0.06 0.22 -0.04 2.12 1.87 1bpvA49 VAL 63 HG13 0.06 0.03 -0.11 -0.04 0.97 0.91 1bpvA49 VAL 63 HG23 -0.14 -0.01 -0.05 -0.04 0.95 0.71 1bpvA49 SER 64 H -0.02 0.27 0.23 -0.55 8.46 8.40 1bpvA49 SER 64 HA -0.08 0.09 0.89 -0.75 4.49 4.64 1bpvA49 SER 64 HB2 -0.02 0.05 -0.01 -0.04 3.95 3.93 1bpvA49 SER 64 HB3 -0.06 -0.02 0.04 -0.04 3.93 3.85 1bpvA49 GLY 65 H -0.07 0.40 0.33 -0.55 8.43 8.54 1bpvA49 GLY 65 HA2 -0.07 -0.01 0.37 -0.51 4.01 3.79 1bpvA49 GLY 65 HA3 -0.06 0.16 0.83 -0.51 4.01 4.43 1bpvA49 LEU 66 H -0.18 0.02 0.04 -0.55 8.37 7.71 1bpvA49 LEU 66 HA -0.79 0.00 0.28 -0.75 4.35 3.10 1bpvA49 LEU 66 HB2 -0.17 -0.06 -0.37 -0.04 1.64 1.00 1bpvA49 LEU 66 HB3 -0.34 0.17 -0.02 -0.04 1.64 1.42 1bpvA49 LEU 66 HG -0.93 0.02 -0.03 -0.04 1.64 0.65 1bpvA49 LEU 66 HD13 -0.23 0.01 -0.16 -0.04 0.93 0.51 1bpvA49 LEU 66 HD23 0.02 0.01 -0.05 -0.04 0.89 0.82 1bpvA49 THR 67 H -0.03 0.19 0.21 -0.55 8.28 8.10 1bpvA49 THR 67 HA -0.24 0.06 0.89 -0.75 4.39 4.35 1bpvA49 THR 67 HB 0.17 0.06 0.01 -0.04 4.32 4.51 1bpvA49 THR 67 HG23 -0.02 -0.05 0.08 -0.04 1.22 1.19 1bpvA49 GLU 68 H 0.13 -0.01 0.14 -0.55 8.60 8.31 1bpvA49 GLU 68 HA 0.19 0.24 0.56 -0.75 4.29 4.52 1bpvA49 GLU 68 HB2 0.36 -0.06 0.16 -0.04 2.09 2.50 1bpvA49 GLU 68 HB3 0.12 -0.02 0.01 -0.04 1.99 2.06 1bpvA49 GLU 68 HG2 0.06 -0.15 0.25 -0.04 2.34 2.46 1bpvA49 GLU 68 HG3 0.06 -0.05 0.09 -0.04 2.34 2.40 1bpvA49 ASP 69 H 0.09 0.13 0.49 -0.55 8.40 8.55 1bpvA49 ASP 69 HA 0.04 -0.17 0.28 -0.75 4.63 4.04 1bpvA49 ASP 69 HB2 0.04 0.15 -0.00 -0.04 2.71 2.86 1bpvA49 ASP 69 HB3 0.02 -0.05 0.16 -0.04 2.70 2.79 1bpvA49 ALA 70 H 0.09 0.80 0.14 -0.55 8.40 8.89 1bpvA49 ALA 70 HA -0.06 -0.08 0.53 -0.75 4.34 3.97 1bpvA49 ALA 70 HB3 -0.05 0.04 -0.09 -0.04 1.41 1.27 1bpvA49 ALA 71 H -0.11 0.09 0.01 -0.55 8.40 7.84 1bpvA49 ALA 71 HA 0.02 0.11 -0.37 -0.75 4.34 3.34 1bpvA49 ALA 71 HB3 -0.08 -0.00 -0.12 -0.04 1.41 1.17 1bpvA49 TYR 72 H 0.11 0.27 0.09 -0.55 8.29 8.22 1bpvA49 TYR 72 HA -0.14 0.26 1.08 -0.75 4.56 5.00 1bpvA49 TYR 72 HB2 0.19 0.02 0.15 -0.04 3.06 3.37 1bpvA49 TYR 72 HB3 0.20 -0.04 -0.11 -0.04 2.98 2.99 1bpvA49 TYR 72 HD2 0.07 0.14 -0.14 -0.04 7.15 7.18 1bpvA49 TYR 72 HE2 0.02 0.13 -0.01 -0.04 6.85 6.95 1bpvA49 GLU 73 H -0.23 0.40 0.29 -0.55 8.60 8.51 1bpvA49 GLU 73 HA -0.51 0.54 0.76 -0.75 4.29 4.33 1bpvA49 GLU 73 HB2 -0.15 -0.05 0.12 -0.04 2.09 1.97 1bpvA49 GLU 73 HB3 0.32 -0.05 -0.10 -0.04 1.99 2.13 1bpvA49 GLU 73 HG2 0.02 0.21 -0.27 -0.04 2.34 2.26 1bpvA49 GLU 73 HG3 -0.10 -0.10 -0.23 -0.04 2.34 1.87 1bpvA49 PHE 74 H -0.32 0.47 0.15 -0.55 8.34 8.09 1bpvA49 PHE 74 HA 0.33 0.30 1.23 -0.75 4.62 5.73 1bpvA49 PHE 74 HB2 0.08 -0.02 0.01 -0.04 3.15 3.18 1bpvA49 PHE 74 HB3 0.15 0.06 -0.07 -0.04 3.06 3.15 1bpvA49 PHE 74 HD2 0.13 -0.03 -0.11 -0.04 7.28 7.23 1bpvA49 PHE 74 HE2 0.10 -0.03 -0.07 -0.04 7.38 7.35 1bpvA49 PHE 74 HZ 0.11 -0.10 0.05 -0.04 7.32 7.33 1bpvA49 ARG 75 H 0.16 0.31 0.15 -0.55 8.46 8.53 1bpvA49 ARG 75 HA -0.10 0.38 0.63 -0.75 4.34 4.50 1bpvA49 ARG 75 HB2 -0.32 -0.05 -0.24 -0.04 1.90 1.24 1bpvA49 ARG 75 HB3 -0.41 0.03 -0.16 -0.04 1.80 1.22 1bpvA49 ARG 75 HG2 -1.21 -0.03 -0.07 -0.04 1.67 0.31 1bpvA49 ARG 75 HG3 -0.31 -0.09 0.03 -0.04 1.67 1.27 1bpvA49 ARG 75 HD2 -0.85 -0.03 -0.11 -0.04 3.22 2.18 1bpvA49 ARG 75 HD3 -0.60 0.02 -0.15 -0.04 3.22 2.45 1bpvA49 VAL 76 H -0.21 0.52 0.21 -0.55 8.24 8.21 1bpvA49 VAL 76 HA -0.26 0.08 0.94 -0.75 4.13 4.14 1bpvA49 VAL 76 HB -0.54 0.08 0.15 -0.04 2.12 1.77 1bpvA49 VAL 76 HG13 -0.66 -0.00 -0.28 -0.04 0.97 -0.02 1bpvA49 VAL 76 HG23 -0.89 -0.00 -0.15 -0.04 0.95 -0.13 1bpvA49 ILE 77 H -0.15 0.57 0.34 -0.55 8.25 8.47 1bpvA49 ILE 77 HA -0.12 0.38 0.82 -0.75 4.18 4.51 1bpvA49 ILE 77 HB -0.09 0.08 0.11 -0.04 1.89 1.95 1bpvA49 ILE 77 HG12 -0.13 0.07 -0.23 -0.04 1.49 1.16 1bpvA49 ILE 77 HG13 -0.17 -0.16 -0.25 -0.04 1.21 0.59 1bpvA49 ILE 77 HG23 -0.09 0.03 -0.12 -0.04 0.93 0.71 1bpvA49 ILE 77 HD13 -0.13 -0.02 -0.08 -0.04 0.88 0.62 1bpvA49 ALA 78 H -0.10 0.50 0.18 -0.55 8.40 8.43 1bpvA49 ALA 78 HA -0.13 -0.06 0.67 -0.75 4.34 4.06 1bpvA49 ALA 78 HB3 -0.29 0.09 0.05 -0.04 1.41 1.22 1bpvA49 LYS 79 H -0.12 0.12 0.18 -0.55 8.42 8.04 1bpvA49 LYS 79 HA -0.13 -0.02 0.80 -0.75 4.32 4.21 1bpvA49 LYS 79 HB2 -0.13 0.31 -0.01 -0.04 1.87 2.01 1bpvA49 LYS 79 HB3 -0.10 -0.08 0.11 -0.04 1.79 1.67 1bpvA49 LYS 79 HG2 -0.10 -0.06 0.05 -0.04 1.46 1.31 1bpvA49 LYS 79 HG3 -0.11 -0.04 -0.30 -0.04 1.46 0.97 1bpvA49 LYS 79 HD2 -0.07 -0.05 -0.05 -0.04 1.69 1.48 1bpvA49 LYS 79 HD3 -0.09 0.08 -0.00 -0.04 1.68 1.63 1bpvA49 LYS 79 HE2 -0.07 -0.01 0.00 -0.04 2.99 2.87 1bpvA49 LYS 79 HE3 -0.06 -0.03 -0.02 -0.04 2.99 2.84 1bpvA49 ASN 80 H -0.24 0.82 0.13 -0.55 8.53 8.69 1bpvA49 ASN 80 HA -0.14 0.18 0.84 -0.75 4.76 4.89 1bpvA49 ASN 80 HB2 -0.76 -0.03 0.01 -0.04 2.88 2.06 1bpvA49 ASN 80 HB3 -0.48 -0.18 0.13 -0.04 2.79 2.22 1bpvA49 ASN 80 HD21 -0.15 -0.02 -0.21 -0.04 7.03 6.62 1bpvA49 ASN 80 HD22 -0.02 0.10 -0.18 -0.04 7.74 7.60 1bpvA49 ALA 81 H -0.01 -0.02 0.24 -0.55 8.40 8.06 1bpvA49 ALA 81 HA -0.03 0.14 0.38 -0.75 4.34 4.08 1bpvA49 ALA 81 HB3 0.15 -0.03 0.20 -0.04 1.41 1.69 1bpvA49 ALA 82 H -0.29 0.02 -0.12 -0.55 8.40 7.46 1bpvA49 ALA 82 HA -0.02 0.13 0.39 -0.75 4.34 4.08 1bpvA49 ALA 82 HB3 -0.06 -0.01 0.05 -0.04 1.41 1.36 1bpvA49 GLY 83 H -0.28 0.42 -0.72 -0.55 8.43 7.31 1bpvA49 GLY 83 HA2 -0.13 0.07 0.29 -0.51 4.01 3.73 1bpvA49 GLY 83 HA3 -0.11 0.17 0.82 -0.51 4.01 4.39 1bpvA49 ALA 84 H -0.37 -0.07 -0.29 -0.55 8.40 7.13 1bpvA49 ALA 84 HA -0.14 0.11 0.29 -0.75 4.34 3.86 1bpvA49 ALA 84 HB3 -0.28 0.01 -0.03 -0.04 1.41 1.06 1bpvA49 ILE 85 H -0.09 0.17 0.12 -0.55 8.25 7.90 1bpvA49 ILE 85 HA -0.10 0.10 0.90 -0.75 4.18 4.32 1bpvA49 ILE 85 HB -0.07 0.05 -0.01 -0.04 1.89 1.82 1bpvA49 ILE 85 HG12 -0.06 -0.01 -0.20 -0.04 1.49 1.18 1bpvA49 ILE 85 HG13 -0.07 0.09 -0.41 -0.04 1.21 0.77 1bpvA49 ILE 85 HG23 -0.05 -0.01 0.05 -0.04 0.93 0.88 1bpvA49 ILE 85 HD13 -0.06 -0.00 -0.09 -0.04 0.88 0.69 1bpvA49 SER 86 H -0.09 0.35 -0.10 -0.55 8.46 8.07 1bpvA49 SER 86 HA -0.03 0.08 0.51 -0.75 4.49 4.29 1bpvA49 SER 86 HB2 -0.02 -0.08 -0.06 -0.04 3.95 3.75 1bpvA49 SER 86 HB3 -0.06 0.03 0.11 -0.04 3.93 3.96 1bpvA49 PRO 87 HA -0.07 0.00 0.27 -0.51 4.44 4.13 1bpvA49 PRO 87 HB2 -0.05 0.04 -0.05 -0.04 2.28 2.18 1bpvA49 PRO 87 HB3 -0.06 0.01 0.11 -0.04 2.02 2.04 1bpvA49 PRO 87 HG2 -0.02 0.04 0.09 -0.04 2.03 2.10 1bpvA49 PRO 87 HG3 -0.03 0.01 0.11 -0.04 2.03 2.08 1bpvA49 PRO 87 HD2 -0.01 0.02 0.19 -0.04 3.68 3.84 1bpvA49 PRO 87 HD3 -0.03 0.39 0.34 -0.04 3.65 4.31 1bpvA49 PRO 88 HA -0.16 0.10 0.17 -0.51 4.44 4.04 1bpvA49 PRO 88 HB2 -0.31 -0.01 -0.22 -0.04 2.28 1.70 1bpvA49 PRO 88 HB3 -0.26 -0.01 -0.06 -0.04 2.02 1.65 1bpvA49 PRO 88 HG2 -0.19 0.02 0.05 -0.04 2.03 1.86 1bpvA49 PRO 88 HG3 -0.23 0.02 0.01 -0.04 2.03 1.79 1bpvA49 PRO 88 HD2 -0.10 0.08 0.18 -0.04 3.68 3.80 1bpvA49 PRO 88 HD3 -0.12 0.10 0.11 -0.04 3.65 3.71 1bpvA49 SER 89 H -0.17 0.35 0.04 -0.55 8.46 8.14 1bpvA49 SER 89 HA -0.08 0.07 0.67 -0.75 4.49 4.40 1bpvA49 SER 89 HB2 -0.19 -0.19 0.24 -0.04 3.95 3.77 1bpvA49 SER 89 HB3 -0.07 0.02 -0.12 -0.04 3.93 3.72 1bpvA49 GLU 90 H -0.08 0.17 0.09 -0.55 8.60 8.24 1bpvA49 GLU 90 HA -0.09 0.00 0.28 -0.75 4.29 3.73 1bpvA49 GLU 90 HB2 -0.02 -0.04 0.08 -0.04 2.09 2.06 1bpvA49 GLU 90 HB3 -0.01 0.06 -0.00 -0.04 1.99 1.99 1bpvA49 GLU 90 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 1bpvA49 GLU 90 HG3 -0.02 0.02 0.02 -0.04 2.34 2.31 1bpvA49 PRO 91 HA -0.00 0.02 -0.39 -0.51 4.44 3.56 1bpvA49 PRO 91 HB2 0.18 0.02 -0.10 -0.04 2.28 2.34 1bpvA49 PRO 91 HB3 0.39 -0.09 -0.28 -0.04 2.02 2.00 1bpvA49 PRO 91 HG2 0.04 0.01 -0.06 -0.04 2.03 1.99 1bpvA49 PRO 91 HG3 -0.83 -0.02 -0.09 -0.04 2.03 1.05 1bpvA49 PRO 91 HD2 -0.09 0.07 0.07 -0.04 3.68 3.69 1bpvA49 PRO 91 HD3 -0.29 0.10 -0.11 -0.04 3.65 3.30 1bpvA49 SER 92 H 0.13 0.72 0.22 -0.55 8.46 8.99 1bpvA49 SER 92 HA 0.09 0.18 0.57 -0.75 4.49 4.58 1bpvA49 SER 92 HB2 0.23 0.21 0.00 -0.04 3.95 4.34 1bpvA49 SER 92 HB3 0.42 0.09 0.24 -0.04 3.93 4.64 1bpvA49 ASP 93 H 0.07 0.14 0.22 -0.55 8.40 8.28 1bpvA49 ASP 93 HA 0.01 -0.01 0.34 -0.75 4.63 4.21 1bpvA49 ASP 93 HB2 0.05 0.04 0.15 -0.04 2.71 2.91 1bpvA49 ASP 93 HB3 0.03 -0.01 0.01 -0.04 2.70 2.69 1bpvA49 ALA 94 H -0.03 0.08 0.08 -0.55 8.40 7.98 1bpvA49 ALA 94 HA -0.19 0.37 0.15 -0.75 4.34 3.92 1bpvA49 ALA 94 HB3 -0.08 -0.02 -0.08 -0.04 1.41 1.19 1bpvA49 ILE 95 H -0.01 0.65 0.31 -0.55 8.25 8.64 1bpvA49 ILE 95 HA 0.08 0.07 0.64 -0.75 4.18 4.21 1bpvA49 ILE 95 HB 0.30 0.08 0.20 -0.04 1.89 2.42 1bpvA49 ILE 95 HG12 0.20 -0.06 -0.02 -0.04 1.49 1.56 1bpvA49 ILE 95 HG13 0.14 -0.00 -0.15 -0.04 1.21 1.15 1bpvA49 ILE 95 HG23 0.13 -0.07 -0.13 -0.04 0.93 0.81 1bpvA49 ILE 95 HD13 0.40 0.06 0.08 -0.04 0.88 1.38 1bpvA49 THR 96 H 0.05 0.25 0.15 -0.55 8.28 8.17 1bpvA49 THR 96 HA 0.03 0.04 0.01 -0.75 4.39 3.71 1bpvA49 THR 96 HB 0.04 -0.15 0.03 -0.04 4.32 4.19 1bpvA49 THR 96 HG23 0.03 -0.01 -0.17 -0.04 1.22 1.03 1bpvA49 CYS 97 H 0.09 -0.09 -0.47 -0.55 8.50 7.48 1bpvA49 CYS 97 HA 0.10 -0.20 0.16 -0.75 4.58 3.89 1bpvA49 CYS 97 HB2 0.24 0.52 0.15 -0.04 2.97 3.84 1bpvA49 CYS 97 HB3 0.17 0.23 0.19 -0.04 2.97 3.52 1bpvA49 ARG 98 H 0.05 -0.12 0.02 -0.55 8.46 7.86 1bpvA49 ARG 98 HA 0.05 0.13 1.04 -0.75 4.34 4.81 1bpvA49 ARG 98 HB2 0.02 -0.05 0.14 -0.04 1.90 1.96 1bpvA49 ARG 98 HB3 0.03 0.16 0.06 -0.04 1.80 2.01 1bpvA49 ARG 98 HG2 0.02 0.17 -0.05 -0.04 1.67 1.77 1bpvA49 ARG 98 HG3 0.04 -0.06 -0.20 -0.04 1.67 1.41 1bpvA49 ARG 98 HD2 0.02 -0.15 0.12 -0.04 3.22 3.17 1bpvA49 ARG 98 HD3 0.02 0.13 -0.03 -0.04 3.22 3.29 1bpvA49 ASP 99 H 0.01 -0.06 0.22 -0.55 8.40 8.03 1bpvA49 ASP 99 HA -0.03 0.36 0.90 -0.75 4.63 5.11 1bpvA49 ASP 99 HB2 -0.01 0.07 0.12 -0.04 2.71 2.84 1bpvA49 ASP 99 HB3 -0.00 -0.08 0.06 -0.04 2.70 2.64 1bpvA49 ASP 100 H 0.01 -0.12 0.13 -0.55 8.40 7.88 1bpvA49 ASP 100 HA 0.02 -0.00 0.33 -0.75 4.63 4.22 1bpvA49 ASP 100 HB2 0.01 0.30 0.27 -0.04 2.71 3.24 1bpvA49 ASP 100 HB3 0.00 -0.41 -0.02 -0.04 2.70 2.23 1bpvA49 VAL 101 H 0.00 -0.21 -0.57 -0.55 8.24 6.91 1bpvA49 VAL 101 HA 0.00 0.29 0.87 -0.75 4.13 4.55 1bpvA49 VAL 101 HB -0.00 0.02 0.10 -0.04 2.12 2.20 1bpvA49 VAL 101 HG13 -0.01 0.06 -0.01 -0.04 0.97 0.96 1bpvA49 VAL 101 HG23 -0.01 0.03 -0.06 -0.04 0.95 0.87 1bpvA49 GLU 102 H 0.01 -0.29 0.06 -0.55 8.60 7.83 1bpvA49 GLU 102 HA 0.01 0.36 0.92 -0.75 4.29 4.83 1bpvA49 GLU 102 HB2 0.01 0.11 0.09 -0.04 2.09 2.26 1bpvA49 GLU 102 HB3 0.01 0.04 -0.08 -0.04 1.99 1.92 1bpvA49 GLU 102 HG2 0.01 -0.26 0.03 -0.04 2.34 2.08 1bpvA49 GLU 102 HG3 0.01 -0.03 -0.30 -0.04 2.34 1.98 1bpvA49 ALA 103 H 0.02 -0.18 -0.06 -0.55 8.40 7.63 1bpvA49 ALA 103 HA 0.02 -0.01 0.15 -0.75 4.34 3.75 1bpvA49 ALA 103 HB3 0.02 0.07 -0.19 -0.04 1.41 1.27