============================================================================= 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 16.498 0.706 7.196 -99.200 -91.000 TRP 23 1.040 -4.986 4.368 -1.172 -99.200 -91.000 TRP6 23 1.020 -3.261 3.983 0.390 -99.200 -91.000 TYR 28 0.840 -22.051 1.230 -7.127 -99.200 -91.000 PHE 32 1.000 -19.677 -1.942 0.949 -99.200 -91.000 TYR 37 0.840 -8.628 3.550 1.911 -99.200 -91.000 TRP 49 1.040 1.624 -9.617 -3.073 -99.200 -91.000 TRP6 49 1.020 2.557 -7.553 -3.731 -99.200 -91.000 PHE 54 1.000 1.164 -5.458 12.548 -99.200 -91.000 PHE 62 1.000 0.835 3.013 6.294 -99.200 -91.000 TYR 73 0.840 10.711 -4.349 1.272 -99.200 -91.000 PHE 75 1.000 5.825 -0.390 -0.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bpvA44 SER 0 H 0.10 0.00 -0.04 -0.55 8.46 7.97 1bpvA44 SER 0 HA 0.10 -0.05 0.21 -0.75 4.49 4.01 1bpvA44 SER 0 HB2 0.06 0.00 0.07 -0.04 3.95 4.04 1bpvA44 SER 0 HB3 0.05 0.01 -0.07 -0.04 3.93 3.88 1bpvA44 PRO 1 HA 0.05 0.18 0.52 -0.51 4.44 4.69 1bpvA44 PRO 1 HB2 -0.04 0.05 0.23 -0.04 2.28 2.48 1bpvA44 PRO 1 HB3 -0.02 0.05 0.11 -0.04 2.02 2.12 1bpvA44 PRO 1 HG2 -0.07 -0.03 0.07 -0.04 2.03 1.96 1bpvA44 PRO 1 HG3 -0.13 0.07 0.08 -0.04 2.03 2.02 1bpvA44 PRO 1 HD2 0.28 0.02 0.09 -0.04 3.68 4.03 1bpvA44 PRO 1 HD3 0.08 0.15 0.14 -0.04 3.65 3.98 1bpvA44 ILE 2 H 0.15 0.50 -0.28 -0.55 8.25 8.07 1bpvA44 ILE 2 HA 0.23 -0.25 0.30 -0.75 4.18 3.71 1bpvA44 ILE 2 HB 0.29 -0.07 -0.01 -0.04 1.89 2.06 1bpvA44 ILE 2 HG12 0.10 0.08 -0.38 -0.04 1.49 1.26 1bpvA44 ILE 2 HG13 0.21 -0.14 0.03 -0.04 1.21 1.27 1bpvA44 ILE 2 HG23 0.08 0.04 -0.03 -0.04 0.93 0.98 1bpvA44 ILE 2 HD13 0.02 -0.01 -0.18 -0.04 0.88 0.67 1bpvA44 ASP 3 H 0.16 0.00 0.24 -0.55 8.40 8.26 1bpvA44 ASP 3 HA 0.06 0.32 0.98 -0.75 4.63 5.24 1bpvA44 ASP 3 HB2 0.13 -0.41 0.24 -0.04 2.71 2.63 1bpvA44 ASP 3 HB3 0.08 0.16 0.06 -0.04 2.70 2.95 1bpvA44 PRO 4 HA 0.04 0.04 0.49 -0.51 4.44 4.50 1bpvA44 PRO 4 HB2 -0.07 0.17 -0.03 -0.04 2.28 2.31 1bpvA44 PRO 4 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 1bpvA44 PRO 4 HG2 -0.02 0.05 -0.01 -0.04 2.03 2.01 1bpvA44 PRO 4 HG3 -0.03 0.05 -0.03 -0.04 2.03 1.97 1bpvA44 PRO 4 HD2 0.02 0.04 0.22 -0.04 3.68 3.92 1bpvA44 PRO 4 HD3 0.02 0.14 0.11 -0.04 3.65 3.88 1bpvA44 PRO 5 HA 0.08 -0.01 0.24 -0.51 4.44 4.24 1bpvA44 PRO 5 HB2 -0.00 0.11 -0.00 -0.04 2.28 2.34 1bpvA44 PRO 5 HB3 0.06 0.04 0.13 -0.04 2.02 2.21 1bpvA44 PRO 5 HG2 -0.42 0.08 -0.03 -0.04 2.03 1.62 1bpvA44 PRO 5 HG3 -0.40 -0.05 -0.05 -0.04 2.03 1.48 1bpvA44 PRO 5 HD2 -0.08 0.18 0.16 -0.04 3.68 3.89 1bpvA44 PRO 5 HD3 0.07 0.07 0.14 -0.04 3.65 3.89 1bpvA44 GLY 6 H 0.13 0.24 -0.14 -0.55 8.43 8.11 1bpvA44 GLY 6 HA2 0.03 0.10 0.37 -0.51 4.01 4.00 1bpvA44 GLY 6 HA3 0.08 -0.08 0.28 -0.51 4.01 3.78 1bpvA44 LYS 7 H 0.03 0.03 0.10 -0.55 8.42 8.03 1bpvA44 LYS 7 HA -0.01 0.15 0.32 -0.75 4.32 4.03 1bpvA44 LYS 7 HB2 0.02 -0.07 0.13 -0.04 1.87 1.91 1bpvA44 LYS 7 HB3 0.04 -0.06 0.10 -0.04 1.79 1.83 1bpvA44 LYS 7 HG2 0.01 0.18 0.01 -0.04 1.46 1.62 1bpvA44 LYS 7 HG3 0.01 -0.10 -0.00 -0.04 1.46 1.33 1bpvA44 LYS 7 HD2 0.04 -0.13 -0.06 -0.04 1.69 1.49 1bpvA44 LYS 7 HD3 0.06 0.34 -0.28 -0.04 1.68 1.75 1bpvA44 LYS 7 HE2 0.05 0.10 -0.02 -0.04 2.99 3.07 1bpvA44 LYS 7 HE3 0.02 -0.06 -0.05 -0.04 2.99 2.86 1bpvA44 PRO 8 HA 0.30 0.24 0.64 -0.51 4.44 5.11 1bpvA44 PRO 8 HB2 0.12 -0.07 0.08 -0.04 2.28 2.37 1bpvA44 PRO 8 HB3 0.13 -0.05 0.03 -0.04 2.02 2.08 1bpvA44 PRO 8 HG2 -0.16 0.06 0.18 -0.04 2.03 2.07 1bpvA44 PRO 8 HG3 -0.31 -0.00 0.07 -0.04 2.03 1.75 1bpvA44 PRO 8 HD2 -0.01 0.31 0.28 -0.04 3.68 4.22 1bpvA44 PRO 8 HD3 -0.08 0.04 0.13 -0.04 3.65 3.70 1bpvA44 VAL 9 H 0.24 0.54 0.35 -0.55 8.24 8.82 1bpvA44 VAL 9 HA 0.14 0.10 0.76 -0.75 4.13 4.38 1bpvA44 VAL 9 HB 0.09 0.13 -0.27 -0.04 2.12 2.03 1bpvA44 VAL 9 HG13 0.08 -0.01 -0.03 -0.04 0.97 0.97 1bpvA44 VAL 9 HG23 0.07 -0.01 -0.03 -0.04 0.95 0.94 1bpvA44 PRO 10 HA 0.09 0.09 0.53 -0.51 4.44 4.64 1bpvA44 PRO 10 HB2 0.12 -0.01 0.02 -0.04 2.28 2.36 1bpvA44 PRO 10 HB3 0.14 -0.06 -0.10 -0.04 2.02 1.96 1bpvA44 PRO 10 HG2 0.23 0.05 0.03 -0.04 2.03 2.30 1bpvA44 PRO 10 HG3 0.40 0.05 -0.00 -0.04 2.03 2.43 1bpvA44 PRO 10 HD2 0.13 0.11 0.19 -0.04 3.68 4.06 1bpvA44 PRO 10 HD3 0.20 0.13 0.17 -0.04 3.65 4.11 1bpvA44 LEU 11 H 0.04 0.34 0.53 -0.55 8.37 8.73 1bpvA44 LEU 11 HA 0.03 0.09 0.54 -0.75 4.35 4.26 1bpvA44 LEU 11 HB2 -0.01 -0.02 0.04 -0.04 1.64 1.61 1bpvA44 LEU 11 HB3 0.00 -0.02 0.07 -0.04 1.64 1.65 1bpvA44 LEU 11 HG -0.01 -0.03 -0.00 -0.04 1.64 1.56 1bpvA44 LEU 11 HD13 0.03 0.03 -0.07 -0.04 0.93 0.87 1bpvA44 LEU 11 HD23 -0.00 0.02 -0.03 -0.04 0.89 0.83 1bpvA44 ASN 12 H 0.01 0.42 0.11 -0.55 8.53 8.52 1bpvA44 ASN 12 HA 0.01 0.16 0.69 -0.75 4.76 4.87 1bpvA44 ASN 12 HB2 -0.01 0.02 -0.24 -0.04 2.88 2.61 1bpvA44 ASN 12 HB3 -0.02 -0.07 -0.01 -0.04 2.79 2.66 1bpvA44 ASN 12 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.98 1bpvA44 ASN 12 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1bpvA44 ILE 13 H 0.03 0.28 0.10 -0.55 8.25 8.11 1bpvA44 ILE 13 HA 0.02 0.06 1.12 -0.75 4.18 4.63 1bpvA44 ILE 13 HB 0.08 -0.11 -0.01 -0.04 1.89 1.81 1bpvA44 ILE 13 HG12 0.04 0.05 0.13 -0.04 1.49 1.68 1bpvA44 ILE 13 HG13 0.07 -0.10 -0.03 -0.04 1.21 1.11 1bpvA44 ILE 13 HG23 0.12 0.04 -0.14 -0.04 0.93 0.91 1bpvA44 ILE 13 HD13 0.05 0.02 -0.09 -0.04 0.88 0.82 1bpvA44 THR 14 H 0.01 0.63 0.24 -0.55 8.28 8.61 1bpvA44 THR 14 HA 0.01 0.20 0.87 -0.75 4.39 4.72 1bpvA44 THR 14 HB -0.01 -0.15 0.26 -0.04 4.32 4.38 1bpvA44 THR 14 HG23 -0.02 0.01 -0.00 -0.04 1.22 1.17 1bpvA44 ARG 15 H 0.06 0.10 -0.39 -0.55 8.46 7.68 1bpvA44 ARG 15 HA 0.11 -0.12 0.21 -0.75 4.34 3.79 1bpvA44 ARG 15 HB2 0.14 0.09 -0.02 -0.04 1.90 2.07 1bpvA44 ARG 15 HB3 0.19 0.14 -0.28 -0.04 1.80 1.80 1bpvA44 ARG 15 HG2 0.07 -0.37 -0.66 -0.04 1.67 0.67 1bpvA44 ARG 15 HG3 0.05 -0.07 -0.34 -0.04 1.67 1.27 1bpvA44 ARG 15 HD2 0.03 0.35 -0.08 -0.04 3.22 3.48 1bpvA44 ARG 15 HD3 0.02 -0.07 -0.49 -0.04 3.22 2.64 1bpvA44 HIS 16 H 0.20 0.54 0.45 -0.55 8.41 9.05 1bpvA44 HIS 16 HA -0.03 0.12 0.05 -0.75 4.63 4.01 1bpvA44 HIS 16 HB2 -0.01 0.03 0.10 -0.04 3.26 3.34 1bpvA44 HIS 16 HB3 -0.02 0.03 -0.03 -0.04 3.20 3.14 1bpvA44 HIS 16 HD2 0.01 -0.11 -0.16 -0.04 6.97 6.66 1bpvA44 HIS 16 HE1 0.01 0.02 0.04 -0.04 7.75 7.77 1bpvA44 THR 17 H 0.05 0.35 -0.37 -0.55 8.28 7.77 1bpvA44 THR 17 HA -0.07 0.16 0.90 -0.75 4.39 4.63 1bpvA44 THR 17 HB -0.08 0.05 -0.14 -0.04 4.32 4.11 1bpvA44 THR 17 HG23 0.00 -0.03 -0.16 -0.04 1.22 0.99 1bpvA44 VAL 18 H -0.14 0.56 0.02 -0.55 8.24 8.12 1bpvA44 VAL 18 HA -0.04 0.03 1.13 -0.75 4.13 4.50 1bpvA44 VAL 18 HB 0.04 0.01 0.07 -0.04 2.12 2.20 1bpvA44 VAL 18 HG13 0.13 -0.02 -0.27 -0.04 0.97 0.77 1bpvA44 VAL 18 HG23 -0.45 0.00 -0.10 -0.04 0.95 0.36 1bpvA44 THR 19 H -0.05 0.68 0.35 -0.55 8.28 8.72 1bpvA44 THR 19 HA -0.16 0.12 1.19 -0.75 4.39 4.78 1bpvA44 THR 19 HB -0.05 0.11 0.28 -0.04 4.32 4.62 1bpvA44 THR 19 HG23 -0.06 -0.01 -0.18 -0.04 1.22 0.93 1bpvA44 LEU 20 H -0.01 0.50 0.37 -0.55 8.37 8.68 1bpvA44 LEU 20 HA 0.09 0.08 1.05 -0.75 4.35 4.82 1bpvA44 LEU 20 HB2 0.30 0.10 -0.14 -0.04 1.64 1.86 1bpvA44 LEU 20 HB3 0.17 -0.04 -0.33 -0.04 1.64 1.39 1bpvA44 LEU 20 HG 0.07 0.08 -0.11 -0.04 1.64 1.63 1bpvA44 LEU 20 HD13 -0.36 -0.02 -0.36 -0.04 0.93 0.15 1bpvA44 LEU 20 HD23 0.27 0.02 -0.11 -0.04 0.89 1.03 1bpvA44 LYS 21 H 0.17 0.45 0.30 -0.55 8.42 8.77 1bpvA44 LYS 21 HA -0.39 0.46 0.97 -0.75 4.32 4.61 1bpvA44 LYS 21 HB2 -0.31 0.00 -0.00 -0.04 1.87 1.52 1bpvA44 LYS 21 HB3 -0.12 -0.07 -0.12 -0.04 1.79 1.44 1bpvA44 LYS 21 HG2 -0.05 -0.03 -0.04 -0.04 1.46 1.29 1bpvA44 LYS 21 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1bpvA44 LYS 21 HD2 0.03 -0.01 -0.67 -0.04 1.69 1.00 1bpvA44 LYS 21 HD3 -0.14 0.08 -0.06 -0.04 1.68 1.51 1bpvA44 LYS 21 HE2 -0.03 0.02 -0.13 -0.04 2.99 2.81 1bpvA44 LYS 21 HE3 -0.03 -0.03 -0.08 -0.04 2.99 2.81 1bpvA44 TRP 22 H -0.59 0.26 0.15 -0.55 7.97 7.24 1bpvA44 TRP 22 HA -0.03 0.15 0.45 -0.75 4.62 4.44 1bpvA44 TRP 22 HB2 -0.09 0.08 -0.02 -0.04 3.23 3.17 1bpvA44 TRP 22 HB3 -0.05 0.05 -0.14 -0.04 3.23 3.05 1bpvA44 TRP 22 HD1 -0.34 0.30 -0.08 -0.04 7.22 7.06 1bpvA44 TRP 22 HE1 -1.74 -0.03 -0.10 -0.04 10.20 8.29 1bpvA44 TRP 22 HE3 -0.00 0.01 -0.53 -0.04 7.59 7.02 1bpvA44 TRP 22 HZ2 0.03 -0.10 -0.14 -0.04 7.44 7.19 1bpvA44 TRP 22 HZ3 0.10 -0.01 -0.18 -0.04 7.13 6.99 1bpvA44 TRP 22 HH2 0.07 -0.12 -0.14 -0.04 7.19 6.97 1bpvA44 ALA 23 H 0.21 0.15 0.02 -0.55 8.40 8.23 1bpvA44 ALA 23 HA 0.02 0.17 0.66 -0.75 4.34 4.44 1bpvA44 ALA 23 HB3 0.06 0.04 0.09 -0.04 1.41 1.55 1bpvA44 LYS 24 H 0.05 0.16 0.18 -0.55 8.42 8.26 1bpvA44 LYS 24 HA 0.13 0.20 0.96 -0.75 4.32 4.86 1bpvA44 LYS 24 HB2 0.14 0.04 0.04 -0.04 1.87 2.05 1bpvA44 LYS 24 HB3 0.06 -0.06 0.04 -0.04 1.79 1.79 1bpvA44 LYS 24 HG2 0.06 -0.07 -0.01 -0.04 1.46 1.40 1bpvA44 LYS 24 HG3 0.06 0.01 -0.03 -0.04 1.46 1.46 1bpvA44 LYS 24 HD2 0.10 0.06 -0.37 -0.04 1.69 1.43 1bpvA44 LYS 24 HD3 0.11 -0.05 -0.11 -0.04 1.68 1.58 1bpvA44 LYS 24 HE2 0.05 -0.10 -0.07 -0.04 2.99 2.83 1bpvA44 LYS 24 HE3 0.05 0.07 -0.02 -0.04 2.99 3.05 1bpvA44 PRO 25 HA 0.08 0.10 0.19 -0.51 4.44 4.30 1bpvA44 PRO 25 HB2 0.11 -0.21 -0.06 -0.04 2.28 2.09 1bpvA44 PRO 25 HB3 0.11 0.26 -0.14 -0.04 2.02 2.21 1bpvA44 PRO 25 HG2 0.15 0.02 -0.15 -0.04 2.03 2.01 1bpvA44 PRO 25 HG3 0.17 0.11 -0.03 -0.04 2.03 2.24 1bpvA44 PRO 25 HD2 0.20 0.11 0.14 -0.04 3.68 4.08 1bpvA44 PRO 25 HD3 0.15 0.12 -0.01 -0.04 3.65 3.87 1bpvA44 GLU 26 H 0.10 -0.07 0.13 -0.55 8.60 8.22 1bpvA44 GLU 26 HA 0.07 0.29 0.89 -0.75 4.29 4.78 1bpvA44 GLU 26 HB2 0.08 -0.06 0.05 -0.04 2.09 2.12 1bpvA44 GLU 26 HB3 0.08 0.01 0.03 -0.04 1.99 2.07 1bpvA44 GLU 26 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.31 1bpvA44 GLU 26 HG3 0.05 0.22 -0.29 -0.04 2.34 2.28 1bpvA44 TYR 27 H 0.17 -0.15 0.11 -0.55 8.29 7.87 1bpvA44 TYR 27 HA -0.00 0.33 0.92 -0.75 4.56 5.05 1bpvA44 TYR 27 HB2 0.01 0.02 0.01 -0.04 3.06 3.05 1bpvA44 TYR 27 HB3 0.01 -0.13 0.16 -0.04 2.98 2.98 1bpvA44 TYR 27 HD2 -0.02 -0.08 -0.06 -0.04 7.15 6.96 1bpvA44 TYR 27 HE2 -0.04 -0.04 0.01 -0.04 6.85 6.74 1bpvA44 THR 28 H 0.21 0.11 0.15 -0.55 8.28 8.20 1bpvA44 THR 28 HA 0.21 -0.21 0.41 -0.75 4.39 4.03 1bpvA44 THR 28 HB 0.30 -0.15 0.09 -0.04 4.32 4.52 1bpvA44 THR 28 HG23 0.14 0.03 -0.11 -0.04 1.22 1.24 1bpvA44 GLY 29 H 0.15 0.10 -0.35 -0.55 8.43 7.79 1bpvA44 GLY 29 HA2 -0.17 0.04 0.21 -0.51 4.01 3.59 1bpvA44 GLY 29 HA3 -0.52 -0.08 0.29 -0.51 4.01 3.19 1bpvA44 GLY 30 H -1.63 -0.00 0.28 -0.55 8.43 6.53 1bpvA44 GLY 30 HA2 -0.40 0.27 0.74 -0.51 4.01 4.11 1bpvA44 GLY 30 HA3 -0.40 -0.05 0.36 -0.51 4.01 3.41 1bpvA44 PHE 31 H -0.57 0.71 0.22 -0.55 8.34 8.15 1bpvA44 PHE 31 HA -0.03 0.18 0.82 -0.75 4.62 4.84 1bpvA44 PHE 31 HB2 -0.01 0.11 0.08 -0.04 3.15 3.29 1bpvA44 PHE 31 HB3 -0.02 -0.17 0.17 -0.04 3.06 3.00 1bpvA44 PHE 31 HD2 -0.01 0.13 -0.00 -0.04 7.28 7.36 1bpvA44 PHE 31 HE2 0.00 0.08 -0.07 -0.04 7.38 7.36 1bpvA44 PHE 31 HZ 0.01 0.12 -0.01 -0.04 7.32 7.39 1bpvA44 LYS 32 H 0.16 -0.08 0.06 -0.55 8.42 8.01 1bpvA44 LYS 32 HA 0.07 0.23 0.62 -0.75 4.32 4.48 1bpvA44 LYS 32 HB2 0.03 0.05 -0.23 -0.04 1.87 1.68 1bpvA44 LYS 32 HB3 0.03 -0.03 -0.10 -0.04 1.79 1.65 1bpvA44 LYS 32 HG2 0.04 0.04 0.17 -0.04 1.46 1.67 1bpvA44 LYS 32 HG3 0.02 -0.01 0.01 -0.04 1.46 1.44 1bpvA44 LYS 32 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1bpvA44 LYS 32 HD3 0.01 -0.05 -0.09 -0.04 1.68 1.51 1bpvA44 LYS 32 HE2 -0.02 0.23 -0.04 -0.04 2.99 3.13 1bpvA44 LYS 32 HE3 0.02 -0.01 0.13 -0.04 2.99 3.09 1bpvA44 ILE 33 H 0.08 -0.28 -0.06 -0.55 8.25 7.45 1bpvA44 ILE 33 HA -0.07 0.18 0.50 -0.75 4.18 4.02 1bpvA44 ILE 33 HB -0.04 0.20 0.00 -0.04 1.89 2.00 1bpvA44 ILE 33 HG12 0.16 0.05 -0.09 -0.04 1.49 1.57 1bpvA44 ILE 33 HG13 0.11 -0.22 -0.10 -0.04 1.21 0.96 1bpvA44 ILE 33 HG23 -0.44 0.02 -0.22 -0.04 0.93 0.25 1bpvA44 ILE 33 HD13 0.24 0.04 -0.20 -0.04 0.88 0.92 1bpvA44 THR 34 H -0.12 0.49 0.23 -0.55 8.28 8.33 1bpvA44 THR 34 HA -0.11 0.23 0.90 -0.75 4.39 4.65 1bpvA44 THR 34 HB -0.05 -0.02 0.17 -0.04 4.32 4.38 1bpvA44 THR 34 HG23 -0.03 0.02 -0.11 -0.04 1.22 1.06 1bpvA44 SER 35 H -0.32 0.05 -0.23 -0.55 8.46 7.41 1bpvA44 SER 35 HA -0.13 0.36 0.49 -0.75 4.49 4.46 1bpvA44 SER 35 HB2 -0.06 -0.06 -0.02 -0.04 3.95 3.77 1bpvA44 SER 35 HB3 -0.06 0.06 0.25 -0.04 3.93 4.14 1bpvA44 TYR 36 H 0.00 0.30 0.07 -0.55 8.29 8.11 1bpvA44 TYR 36 HA 0.02 0.14 0.77 -0.75 4.56 4.74 1bpvA44 TYR 36 HB2 0.45 -0.14 -0.05 -0.04 3.06 3.28 1bpvA44 TYR 36 HB3 0.20 0.05 -0.13 -0.04 2.98 3.06 1bpvA44 TYR 36 HD2 0.19 -0.11 -0.20 -0.04 7.15 6.99 1bpvA44 TYR 36 HE2 0.12 0.15 -0.09 -0.04 6.85 6.98 1bpvA44 ILE 37 H 0.03 0.60 0.28 -0.55 8.25 8.61 1bpvA44 ILE 37 HA -0.09 0.12 1.00 -0.75 4.18 4.45 1bpvA44 ILE 37 HB -0.06 -0.03 0.12 -0.04 1.89 1.89 1bpvA44 ILE 37 HG12 -0.02 -0.03 -0.14 -0.04 1.49 1.26 1bpvA44 ILE 37 HG13 -0.03 -0.07 -0.06 -0.04 1.21 1.01 1bpvA44 ILE 37 HG23 -0.07 0.00 -0.05 -0.04 0.93 0.77 1bpvA44 ILE 37 HD13 -0.03 0.03 -0.18 -0.04 0.88 0.66 1bpvA44 VAL 38 H -0.15 0.14 0.07 -0.55 8.24 7.75 1bpvA44 VAL 38 HA -0.17 0.24 1.14 -0.75 4.13 4.58 1bpvA44 VAL 38 HB -0.37 0.01 -0.10 -0.04 2.12 1.62 1bpvA44 VAL 38 HG13 0.03 -0.05 0.02 -0.04 0.97 0.93 1bpvA44 VAL 38 HG23 0.08 0.06 -0.29 -0.04 0.95 0.76 1bpvA44 GLU 39 H -0.02 0.31 0.12 -0.55 8.60 8.46 1bpvA44 GLU 39 HA 0.12 0.04 -0.03 -0.75 4.29 3.66 1bpvA44 GLU 39 HB2 0.15 -0.05 -0.05 -0.04 2.09 2.09 1bpvA44 GLU 39 HB3 0.35 -0.13 -0.36 -0.04 1.99 1.80 1bpvA44 GLU 39 HG2 0.01 -0.04 -0.26 -0.04 2.34 2.01 1bpvA44 GLU 39 HG3 -0.05 0.01 -0.12 -0.04 2.34 2.15 1bpvA44 LYS 40 H 0.22 0.45 0.29 -0.55 8.42 8.82 1bpvA44 LYS 40 HA 0.49 0.28 0.94 -0.75 4.32 5.28 1bpvA44 LYS 40 HB2 0.28 0.03 0.05 -0.04 1.87 2.19 1bpvA44 LYS 40 HB3 0.18 0.01 0.16 -0.04 1.79 2.10 1bpvA44 LYS 40 HG2 0.38 -0.10 -0.30 -0.04 1.46 1.40 1bpvA44 LYS 40 HG3 0.58 0.03 -0.08 -0.04 1.46 1.95 1bpvA44 LYS 40 HD2 0.20 -0.02 -0.13 -0.04 1.69 1.70 1bpvA44 LYS 40 HD3 -0.23 0.02 -0.16 -0.04 1.68 1.26 1bpvA44 LYS 40 HE2 0.04 -0.02 -0.15 -0.04 2.99 2.82 1bpvA44 LYS 40 HE3 0.08 0.01 -0.04 -0.04 2.99 3.00 1bpvA44 ARG 41 H 0.04 0.55 0.23 -0.55 8.46 8.73 1bpvA44 ARG 41 HA -0.46 -0.10 1.08 -0.75 4.34 4.10 1bpvA44 ARG 41 HB2 -2.78 -0.01 -0.10 -0.04 1.90 -1.04 1bpvA44 ARG 41 HB3 -1.00 0.05 0.18 -0.04 1.80 0.99 1bpvA44 ARG 41 HG2 -0.69 -0.03 -0.18 -0.04 1.67 0.73 1bpvA44 ARG 41 HG3 -0.68 -0.03 -0.43 -0.04 1.67 0.49 1bpvA44 ARG 41 HD2 -0.76 0.39 -0.19 -0.04 3.22 2.61 1bpvA44 ARG 41 HD3 -2.66 -0.13 -0.12 -0.04 3.22 0.27 1bpvA44 ASP 42 H -0.20 0.07 0.07 -0.55 8.40 7.79 1bpvA44 ASP 42 HA -1.20 0.19 0.53 -0.75 4.63 3.39 1bpvA44 ASP 42 HB2 -0.28 0.12 0.15 -0.04 2.71 2.66 1bpvA44 ASP 42 HB3 -0.07 0.07 0.08 -0.04 2.70 2.73 1bpvA44 LEU 43 H -0.50 0.51 0.40 -0.55 8.37 8.24 1bpvA44 LEU 43 HA -0.26 -0.06 0.19 -0.75 4.35 3.46 1bpvA44 LEU 43 HB2 -0.24 0.08 0.04 -0.04 1.64 1.48 1bpvA44 LEU 43 HB3 -0.17 -0.03 0.05 -0.04 1.64 1.45 1bpvA44 LEU 43 HG -0.30 0.12 0.03 -0.04 1.64 1.46 1bpvA44 LEU 43 HD13 -0.12 -0.03 -0.13 -0.04 0.93 0.61 1bpvA44 LEU 43 HD23 -0.24 -0.01 -0.15 -0.04 0.89 0.45 1bpvA44 PRO 44 HA -0.15 0.03 0.28 -0.51 4.44 4.10 1bpvA44 PRO 44 HB2 -0.08 0.04 0.19 -0.04 2.28 2.39 1bpvA44 PRO 44 HB3 -0.09 -0.01 0.11 -0.04 2.02 1.99 1bpvA44 PRO 44 HG2 -0.08 0.04 -0.01 -0.04 2.03 1.94 1bpvA44 PRO 44 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 1bpvA44 PRO 44 HD2 -0.11 0.10 0.20 -0.04 3.68 3.83 1bpvA44 PRO 44 HD3 -0.11 0.09 0.28 -0.04 3.65 3.87 1bpvA44 ASN 45 H -0.20 0.32 -0.01 -0.55 8.53 8.09 1bpvA44 ASN 45 HA -0.14 0.20 0.94 -0.75 4.76 5.01 1bpvA44 ASN 45 HB2 -0.13 -0.05 0.15 -0.04 2.88 2.81 1bpvA44 ASN 45 HB3 -0.11 0.05 0.04 -0.04 2.79 2.73 1bpvA44 ASN 45 HD21 -0.06 -0.03 -0.05 -0.04 7.03 6.85 1bpvA44 ASN 45 HD22 -0.07 0.01 -0.01 -0.04 7.74 7.63 1bpvA44 GLY 46 H -0.19 0.24 0.08 -0.55 8.43 8.01 1bpvA44 GLY 46 HA2 -0.19 0.01 0.36 -0.51 4.01 3.68 1bpvA44 GLY 46 HA3 -0.38 -0.17 0.20 -0.51 4.01 3.14 1bpvA44 ARG 47 H -0.27 0.02 0.21 -0.55 8.46 7.87 1bpvA44 ARG 47 HA -0.21 0.17 0.45 -0.75 4.34 3.99 1bpvA44 ARG 47 HB2 -0.01 0.03 0.12 -0.04 1.90 1.99 1bpvA44 ARG 47 HB3 -0.05 0.08 0.09 -0.04 1.80 1.88 1bpvA44 ARG 47 HG2 -0.03 0.02 -0.15 -0.04 1.67 1.47 1bpvA44 ARG 47 HG3 -0.09 -0.01 -0.78 -0.04 1.67 0.75 1bpvA44 ARG 47 HD2 -0.07 -0.17 -0.08 -0.04 3.22 2.85 1bpvA44 ARG 47 HD3 -0.02 0.06 -0.22 -0.04 3.22 3.01 1bpvA44 TRP 48 H -0.60 -0.03 0.15 -0.55 7.97 6.95 1bpvA44 TRP 48 HA 0.01 0.06 0.15 -0.75 4.62 4.08 1bpvA44 TRP 48 HB2 -0.02 0.15 -0.07 -0.04 3.23 3.25 1bpvA44 TRP 48 HB3 -0.02 -0.06 -0.04 -0.04 3.23 3.08 1bpvA44 TRP 48 HD1 -0.02 0.05 -0.18 -0.04 7.22 7.03 1bpvA44 TRP 48 HE1 -0.03 0.03 -0.10 -0.04 10.20 10.06 1bpvA44 TRP 48 HE3 0.01 -0.01 -0.49 -0.04 7.59 7.06 1bpvA44 TRP 48 HZ2 -0.04 0.03 -0.10 -0.04 7.44 7.28 1bpvA44 TRP 48 HZ3 -0.04 0.09 -0.52 -0.04 7.13 6.62 1bpvA44 TRP 48 HH2 -0.07 0.01 -0.18 -0.04 7.19 6.91 1bpvA44 LEU 49 H 0.15 0.39 0.27 -0.55 8.37 8.64 1bpvA44 LEU 49 HA 0.06 0.25 0.96 -0.75 4.35 4.88 1bpvA44 LEU 49 HB2 0.03 -0.07 -0.02 -0.04 1.64 1.55 1bpvA44 LEU 49 HB3 -0.01 0.05 -0.14 -0.04 1.64 1.51 1bpvA44 LEU 49 HG 0.01 -0.02 -0.08 -0.04 1.64 1.51 1bpvA44 LEU 49 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 1bpvA44 LEU 49 HD23 0.04 0.03 -0.27 -0.04 0.89 0.65 1bpvA44 LYS 50 H -0.01 0.22 0.04 -0.55 8.42 8.11 1bpvA44 LYS 50 HA -0.03 0.05 0.08 -0.75 4.32 3.67 1bpvA44 LYS 50 HB2 -0.11 0.12 -0.05 -0.04 1.87 1.79 1bpvA44 LYS 50 HB3 -0.05 -0.01 -0.01 -0.04 1.79 1.68 1bpvA44 LYS 50 HG2 -0.05 -0.01 0.05 -0.04 1.46 1.41 1bpvA44 LYS 50 HG3 -0.18 -0.04 0.05 -0.04 1.46 1.25 1bpvA44 LYS 50 HD2 -0.03 -0.03 -0.00 -0.04 1.69 1.58 1bpvA44 LYS 50 HD3 -0.22 0.10 -0.06 -0.04 1.68 1.46 1bpvA44 LYS 50 HE2 -0.04 0.11 -0.01 -0.04 2.99 3.01 1bpvA44 LYS 50 HE3 -0.03 -0.06 -0.02 -0.04 2.99 2.84 1bpvA44 ALA 51 H 0.02 0.34 0.49 -0.55 8.40 8.69 1bpvA44 ALA 51 HA -0.10 0.06 0.37 -0.75 4.34 3.91 1bpvA44 ALA 51 HB3 0.09 -0.01 0.08 -0.04 1.41 1.52 1bpvA44 ASN 52 H -0.07 0.11 -0.07 -0.55 8.53 7.95 1bpvA44 ASN 52 HA 0.15 -0.01 0.48 -0.75 4.76 4.63 1bpvA44 ASN 52 HB2 -0.85 -0.03 -0.02 -0.04 2.88 1.93 1bpvA44 ASN 52 HB3 -1.28 -0.03 0.07 -0.04 2.79 1.51 1bpvA44 ASN 52 HD21 -0.24 -0.01 -0.05 -0.04 7.03 6.68 1bpvA44 ASN 52 HD22 -0.13 0.05 0.20 -0.04 7.74 7.82 1bpvA44 PHE 53 H 0.19 0.16 0.35 -0.55 8.34 8.49 1bpvA44 PHE 53 HA 0.01 0.17 0.60 -0.75 4.62 4.64 1bpvA44 PHE 53 HB2 0.05 0.01 0.21 -0.04 3.15 3.38 1bpvA44 PHE 53 HB3 0.03 -0.05 0.04 -0.04 3.06 3.05 1bpvA44 PHE 53 HD2 0.02 0.01 0.10 -0.04 7.28 7.37 1bpvA44 PHE 53 HE2 0.02 -0.04 0.02 -0.04 7.38 7.34 1bpvA44 PHE 53 HZ 0.02 -0.04 0.00 -0.04 7.32 7.26 1bpvA44 SER 54 H 0.15 -0.09 -0.15 -0.55 8.46 7.82 1bpvA44 SER 54 HA 0.09 0.18 0.59 -0.75 4.49 4.59 1bpvA44 SER 54 HB2 0.10 -0.01 0.16 -0.04 3.95 4.16 1bpvA44 SER 54 HB3 0.16 -0.00 0.09 -0.04 3.93 4.13 1bpvA44 ASN 55 H 0.06 0.12 0.08 -0.55 8.53 8.24 1bpvA44 ASN 55 HA -0.00 0.25 0.96 -0.75 4.76 5.21 1bpvA44 ASN 55 HB2 0.02 -0.03 0.02 -0.04 2.88 2.85 1bpvA44 ASN 55 HB3 0.02 -0.05 0.14 -0.04 2.79 2.86 1bpvA44 ASN 55 HD21 -0.02 0.07 0.06 -0.04 7.03 7.10 1bpvA44 ASN 55 HD22 -0.00 -0.06 0.00 -0.04 7.74 7.64 1bpvA44 ILE 56 H -0.02 0.31 0.11 -0.55 8.25 8.09 1bpvA44 ILE 56 HA 0.10 0.03 0.53 -0.75 4.18 4.09 1bpvA44 ILE 56 HB 0.27 -0.12 0.15 -0.04 1.89 2.14 1bpvA44 ILE 56 HG12 -0.15 0.21 0.14 -0.04 1.49 1.64 1bpvA44 ILE 56 HG13 -0.18 -0.07 -0.02 -0.04 1.21 0.90 1bpvA44 ILE 56 HG23 0.43 -0.06 -0.11 -0.04 0.93 1.15 1bpvA44 ILE 56 HD13 -0.86 -0.05 -0.17 -0.04 0.88 -0.25 1bpvA44 LEU 57 H 0.11 -0.01 0.09 -0.55 8.37 8.01 1bpvA44 LEU 57 HA -0.04 0.22 0.67 -0.75 4.35 4.44 1bpvA44 LEU 57 HB2 0.02 0.01 -0.10 -0.04 1.64 1.53 1bpvA44 LEU 57 HB3 0.01 0.01 0.02 -0.04 1.64 1.64 1bpvA44 LEU 57 HG -0.04 0.15 -0.19 -0.04 1.64 1.52 1bpvA44 LEU 57 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 1bpvA44 LEU 57 HD23 -0.07 -0.01 -0.02 -0.04 0.89 0.75 1bpvA44 GLU 58 H 0.03 0.15 0.15 -0.55 8.60 8.39 1bpvA44 GLU 58 HA -0.00 0.16 0.39 -0.75 4.29 4.08 1bpvA44 GLU 58 HB2 -0.07 0.05 0.12 -0.04 2.09 2.15 1bpvA44 GLU 58 HB3 -0.02 0.06 0.16 -0.04 1.99 2.14 1bpvA44 GLU 58 HG2 -0.01 -0.21 0.11 -0.04 2.34 2.19 1bpvA44 GLU 58 HG3 -0.07 0.02 0.01 -0.04 2.34 2.27 1bpvA44 ASN 59 H -0.03 -0.14 -0.73 -0.55 8.53 7.09 1bpvA44 ASN 59 HA -0.89 -0.01 0.16 -0.75 4.76 3.27 1bpvA44 ASN 59 HB2 -2.06 -0.03 0.03 -0.04 2.88 0.78 1bpvA44 ASN 59 HB3 -0.42 0.11 -0.35 -0.04 2.79 2.09 1bpvA44 ASN 59 HD21 -0.23 -0.09 0.06 -0.04 7.03 6.73 1bpvA44 ASN 59 HD22 -0.23 -0.15 0.13 -0.04 7.74 7.45 1bpvA44 GLU 60 H -0.27 0.04 -0.65 -0.55 8.60 7.17 1bpvA44 GLU 60 HA -0.30 0.18 0.73 -0.75 4.29 4.15 1bpvA44 GLU 60 HB2 -0.16 0.05 0.02 -0.04 2.09 1.96 1bpvA44 GLU 60 HB3 -0.11 -0.06 0.13 -0.04 1.99 1.90 1bpvA44 GLU 60 HG2 -0.07 -0.02 -0.14 -0.04 2.34 2.07 1bpvA44 GLU 60 HG3 -0.09 0.02 -0.09 -0.04 2.34 2.14 1bpvA44 PHE 61 H -0.07 0.61 0.25 -0.55 8.34 8.58 1bpvA44 PHE 61 HA -0.01 0.16 0.92 -0.75 4.62 4.93 1bpvA44 PHE 61 HB2 0.12 -0.09 -0.12 -0.04 3.15 3.01 1bpvA44 PHE 61 HB3 0.31 0.10 -0.04 -0.04 3.06 3.40 1bpvA44 PHE 61 HD2 0.11 0.02 -0.15 -0.04 7.28 7.22 1bpvA44 PHE 61 HE2 0.02 -0.06 -0.09 -0.04 7.38 7.21 1bpvA44 PHE 61 HZ 0.02 -0.04 0.04 -0.04 7.32 7.29 1bpvA44 THR 62 H -1.54 0.17 0.14 -0.55 8.28 6.51 1bpvA44 THR 62 HA -0.42 0.11 1.23 -0.75 4.39 4.56 1bpvA44 THR 62 HB -0.44 -0.04 0.12 -0.04 4.32 3.92 1bpvA44 THR 62 HG23 -0.22 -0.03 -0.43 -0.04 1.22 0.50 1bpvA44 VAL 63 H -0.37 0.33 0.17 -0.55 8.24 7.82 1bpvA44 VAL 63 HA 0.09 0.09 0.62 -0.75 4.13 4.18 1bpvA44 VAL 63 HB -0.54 -0.05 0.17 -0.04 2.12 1.66 1bpvA44 VAL 63 HG13 0.00 0.03 -0.10 -0.04 0.97 0.86 1bpvA44 VAL 63 HG23 0.02 -0.01 -0.09 -0.04 0.95 0.84 1bpvA44 SER 64 H -0.10 0.34 0.19 -0.55 8.46 8.35 1bpvA44 SER 64 HA -0.08 -0.06 0.74 -0.75 4.49 4.34 1bpvA44 SER 64 HB2 -0.00 0.06 -0.02 -0.04 3.95 3.94 1bpvA44 SER 64 HB3 -0.06 -0.04 0.03 -0.04 3.93 3.81 1bpvA44 GLY 65 H -0.05 0.44 0.39 -0.55 8.43 8.67 1bpvA44 GLY 65 HA2 -0.02 -0.02 0.38 -0.51 4.01 3.84 1bpvA44 GLY 65 HA3 -0.03 0.13 0.80 -0.51 4.01 4.40 1bpvA44 LEU 66 H -0.18 0.02 0.23 -0.55 8.37 7.90 1bpvA44 LEU 66 HA -0.91 -0.02 0.32 -0.75 4.35 2.99 1bpvA44 LEU 66 HB2 -0.14 0.04 -0.06 -0.04 1.64 1.43 1bpvA44 LEU 66 HB3 -0.42 0.00 0.17 -0.04 1.64 1.35 1bpvA44 LEU 66 HG -0.06 -0.03 -0.03 -0.04 1.64 1.48 1bpvA44 LEU 66 HD13 -0.41 -0.04 -0.08 -0.04 0.93 0.36 1bpvA44 LEU 66 HD23 -0.09 -0.03 -0.15 -0.04 0.89 0.57 1bpvA44 THR 67 H -0.01 0.26 0.15 -0.55 8.28 8.14 1bpvA44 THR 67 HA -0.47 0.03 0.69 -0.75 4.39 3.88 1bpvA44 THR 67 HB 0.12 -0.01 -0.04 -0.04 4.32 4.35 1bpvA44 THR 67 HG23 -0.07 0.02 -0.03 -0.04 1.22 1.10 1bpvA44 GLU 68 H -0.29 0.05 0.08 -0.55 8.60 7.90 1bpvA44 GLU 68 HA 0.12 0.18 0.47 -0.75 4.29 4.31 1bpvA44 GLU 68 HB2 0.28 -0.05 0.16 -0.04 2.09 2.45 1bpvA44 GLU 68 HB3 0.11 0.01 0.01 -0.04 1.99 2.07 1bpvA44 GLU 68 HG2 0.26 -0.13 0.01 -0.04 2.34 2.45 1bpvA44 GLU 68 HG3 0.14 -0.04 0.06 -0.04 2.34 2.47 1bpvA44 ASP 69 H 0.07 0.52 0.58 -0.55 8.40 9.02 1bpvA44 ASP 69 HA 0.03 -0.15 0.33 -0.75 4.63 4.09 1bpvA44 ASP 69 HB2 0.03 -0.13 -0.11 -0.04 2.71 2.46 1bpvA44 ASP 69 HB3 0.02 0.27 0.32 -0.04 2.70 3.27 1bpvA44 ALA 70 H 0.07 0.81 0.28 -0.55 8.40 9.01 1bpvA44 ALA 70 HA -0.06 -0.05 0.58 -0.75 4.34 4.06 1bpvA44 ALA 70 HB3 -0.00 0.06 -0.09 -0.04 1.41 1.34 1bpvA44 ALA 71 H -0.11 0.12 0.03 -0.55 8.40 7.89 1bpvA44 ALA 71 HA 0.00 0.07 -0.32 -0.75 4.34 3.33 1bpvA44 ALA 71 HB3 -0.09 -0.02 -0.12 -0.04 1.41 1.15 1bpvA44 TYR 72 H 0.05 0.17 0.07 -0.55 8.29 8.02 1bpvA44 TYR 72 HA -0.20 0.26 1.06 -0.75 4.56 4.92 1bpvA44 TYR 72 HB2 0.06 0.06 0.15 -0.04 3.06 3.29 1bpvA44 TYR 72 HB3 -0.04 -0.04 -0.08 -0.04 2.98 2.77 1bpvA44 TYR 72 HD2 0.03 0.13 -0.17 -0.04 7.15 7.09 1bpvA44 TYR 72 HE2 -0.01 0.02 -0.04 -0.04 6.85 6.77 1bpvA44 GLU 73 H -0.30 0.43 0.27 -0.55 8.60 8.44 1bpvA44 GLU 73 HA -0.45 0.52 0.75 -0.75 4.29 4.35 1bpvA44 GLU 73 HB2 -0.12 -0.08 0.01 -0.04 2.09 1.87 1bpvA44 GLU 73 HB3 0.28 -0.07 -0.09 -0.04 1.99 2.07 1bpvA44 GLU 73 HG2 0.10 0.14 -0.36 -0.04 2.34 2.18 1bpvA44 GLU 73 HG3 -0.04 -0.09 -0.24 -0.04 2.34 1.93 1bpvA44 PHE 74 H -0.13 0.43 0.10 -0.55 8.34 8.19 1bpvA44 PHE 74 HA 0.42 0.33 1.14 -0.75 4.62 5.76 1bpvA44 PHE 74 HB2 0.11 -0.03 -0.01 -0.04 3.15 3.18 1bpvA44 PHE 74 HB3 0.16 0.08 -0.11 -0.04 3.06 3.15 1bpvA44 PHE 74 HD2 0.14 -0.03 -0.09 -0.04 7.28 7.26 1bpvA44 PHE 74 HE2 0.07 -0.01 -0.08 -0.04 7.38 7.31 1bpvA44 PHE 74 HZ 0.09 -0.07 -0.01 -0.04 7.32 7.29 1bpvA44 ARG 75 H 0.13 0.27 0.13 -0.55 8.46 8.44 1bpvA44 ARG 75 HA -0.15 0.43 0.54 -0.75 4.34 4.40 1bpvA44 ARG 75 HB2 -0.40 -0.12 -0.17 -0.04 1.90 1.18 1bpvA44 ARG 75 HB3 -0.49 0.04 -0.30 -0.04 1.80 1.00 1bpvA44 ARG 75 HG2 -1.86 -0.01 -0.09 -0.04 1.67 -0.32 1bpvA44 ARG 75 HG3 -0.46 -0.06 -0.02 -0.04 1.67 1.09 1bpvA44 ARG 75 HD2 -0.97 0.01 -0.11 -0.04 3.22 2.11 1bpvA44 ARG 75 HD3 -0.72 -0.03 -0.14 -0.04 3.22 2.29 1bpvA44 VAL 76 H -0.28 0.39 0.21 -0.55 8.24 8.01 1bpvA44 VAL 76 HA -0.33 0.13 1.08 -0.75 4.13 4.26 1bpvA44 VAL 76 HB -0.62 0.08 0.10 -0.04 2.12 1.63 1bpvA44 VAL 76 HG13 -0.85 -0.02 -0.30 -0.04 0.97 -0.24 1bpvA44 VAL 76 HG23 -1.03 0.02 -0.20 -0.04 0.95 -0.31 1bpvA44 ILE 77 H -0.18 0.89 0.40 -0.55 8.25 8.81 1bpvA44 ILE 77 HA -0.11 0.52 0.89 -0.75 4.18 4.72 1bpvA44 ILE 77 HB -0.09 -0.03 0.06 -0.04 1.89 1.80 1bpvA44 ILE 77 HG12 -0.13 0.07 -0.43 -0.04 1.49 0.95 1bpvA44 ILE 77 HG13 -0.18 -0.22 -0.44 -0.04 1.21 0.33 1bpvA44 ILE 77 HG23 -0.06 -0.05 -0.13 -0.04 0.93 0.65 1bpvA44 ILE 77 HD13 -0.12 -0.02 -0.10 -0.04 0.88 0.60 1bpvA44 ALA 78 H -0.03 0.46 0.24 -0.55 8.40 8.52 1bpvA44 ALA 78 HA -0.01 0.09 0.65 -0.75 4.34 4.32 1bpvA44 ALA 78 HB3 0.16 0.10 -0.06 -0.04 1.41 1.56 1bpvA44 LYS 79 H -0.05 0.27 0.07 -0.55 8.42 8.16 1bpvA44 LYS 79 HA -0.11 0.17 0.18 -0.75 4.32 3.81 1bpvA44 LYS 79 HB2 -0.13 -0.15 -0.27 -0.04 1.87 1.28 1bpvA44 LYS 79 HB3 -0.09 0.12 -0.23 -0.04 1.79 1.55 1bpvA44 LYS 79 HG2 -0.05 0.02 0.02 -0.04 1.46 1.40 1bpvA44 LYS 79 HG3 -0.07 0.07 0.10 -0.04 1.46 1.53 1bpvA44 LYS 79 HD2 -0.05 0.06 -0.02 -0.04 1.69 1.64 1bpvA44 LYS 79 HD3 -0.07 -0.07 -0.06 -0.04 1.68 1.44 1bpvA44 LYS 79 HE2 -0.04 0.00 -0.02 -0.04 2.99 2.89 1bpvA44 LYS 79 HE3 -0.03 0.03 -0.02 -0.04 2.99 2.93 1bpvA44 ASN 80 H -0.17 0.54 0.14 -0.55 8.53 8.50 1bpvA44 ASN 80 HA -0.05 0.08 0.35 -0.75 4.76 4.38 1bpvA44 ASN 80 HB2 -0.95 -0.32 0.25 -0.04 2.88 1.83 1bpvA44 ASN 80 HB3 0.16 -0.05 0.14 -0.04 2.79 2.99 1bpvA44 ASN 80 HD21 0.05 -0.06 0.03 -0.04 7.03 7.01 1bpvA44 ASN 80 HD22 0.08 0.08 0.07 -0.04 7.74 7.93 1bpvA44 ALA 81 H -0.71 -0.05 0.13 -0.55 8.40 7.22 1bpvA44 ALA 81 HA -0.08 0.35 0.96 -0.75 4.34 4.81 1bpvA44 ALA 81 HB3 0.14 -0.01 0.05 -0.04 1.41 1.56 1bpvA44 ALA 82 H -0.71 -0.05 0.12 -0.55 8.40 7.22 1bpvA44 ALA 82 HA -0.04 0.29 0.69 -0.75 4.34 4.52 1bpvA44 ALA 82 HB3 0.13 0.03 0.13 -0.04 1.41 1.66 1bpvA44 GLY 83 H -0.21 0.20 -0.84 -0.55 8.43 7.03 1bpvA44 GLY 83 HA2 -0.12 0.08 0.14 -0.51 4.01 3.61 1bpvA44 GLY 83 HA3 -0.09 0.19 0.42 -0.51 4.01 4.01 1bpvA44 ALA 84 H -0.46 -0.12 -0.70 -0.55 8.40 6.56 1bpvA44 ALA 84 HA -0.11 0.16 0.32 -0.75 4.34 3.96 1bpvA44 ALA 84 HB3 -0.36 -0.01 0.07 -0.04 1.41 1.07 1bpvA44 ILE 85 H -0.08 0.40 0.38 -0.55 8.25 8.40 1bpvA44 ILE 85 HA -0.07 -0.10 0.10 -0.75 4.18 3.36 1bpvA44 ILE 85 HB -0.05 0.06 0.08 -0.04 1.89 1.94 1bpvA44 ILE 85 HG12 -0.04 0.00 -0.21 -0.04 1.49 1.20 1bpvA44 ILE 85 HG13 -0.05 0.05 -0.34 -0.04 1.21 0.83 1bpvA44 ILE 85 HG23 -0.03 -0.02 0.04 -0.04 0.93 0.88 1bpvA44 ILE 85 HD13 -0.04 -0.01 -0.11 -0.04 0.88 0.69 1bpvA44 SER 86 H -0.04 0.60 0.14 -0.55 8.46 8.62 1bpvA44 SER 86 HA -0.00 0.05 0.44 -0.75 4.49 4.23 1bpvA44 SER 86 HB2 0.02 -0.04 0.01 -0.04 3.95 3.90 1bpvA44 SER 86 HB3 0.03 0.12 0.27 -0.04 3.93 4.31 1bpvA44 PRO 87 HA -0.07 0.01 0.28 -0.51 4.44 4.15 1bpvA44 PRO 87 HB2 -0.07 0.11 0.01 -0.04 2.28 2.29 1bpvA44 PRO 87 HB3 -0.05 -0.03 0.14 -0.04 2.02 2.04 1bpvA44 PRO 87 HG2 -0.03 0.04 0.03 -0.04 2.03 2.03 1bpvA44 PRO 87 HG3 -0.02 0.01 0.08 -0.04 2.03 2.05 1bpvA44 PRO 87 HD2 -0.00 -0.01 0.18 -0.04 3.68 3.81 1bpvA44 PRO 87 HD3 -0.02 0.22 0.23 -0.04 3.65 4.05 1bpvA44 PRO 88 HA -0.22 -0.00 0.18 -0.51 4.44 3.89 1bpvA44 PRO 88 HB2 -0.33 -0.01 -0.12 -0.04 2.28 1.78 1bpvA44 PRO 88 HB3 -0.35 -0.00 -0.01 -0.04 2.02 1.62 1bpvA44 PRO 88 HG2 -0.16 0.02 0.08 -0.04 2.03 1.93 1bpvA44 PRO 88 HG3 -0.19 0.04 0.04 -0.04 2.03 1.87 1bpvA44 PRO 88 HD2 -0.10 0.08 0.20 -0.04 3.68 3.83 1bpvA44 PRO 88 HD3 -0.12 0.12 0.12 -0.04 3.65 3.73 1bpvA44 SER 89 H -0.24 0.05 0.09 -0.55 8.46 7.81 1bpvA44 SER 89 HA -0.14 0.14 0.87 -0.75 4.49 4.62 1bpvA44 SER 89 HB2 -0.29 -0.24 0.30 -0.04 3.95 3.69 1bpvA44 SER 89 HB3 -0.17 0.14 -0.05 -0.04 3.93 3.81 1bpvA44 GLU 90 H -0.13 0.21 -0.00 -0.55 8.60 8.13 1bpvA44 GLU 90 HA -0.12 0.01 0.29 -0.75 4.29 3.72 1bpvA44 GLU 90 HB2 -0.05 -0.03 -0.06 -0.04 2.09 1.91 1bpvA44 GLU 90 HB3 -0.03 0.06 -0.04 -0.04 1.99 1.93 1bpvA44 GLU 90 HG2 -0.06 0.00 0.07 -0.04 2.34 2.31 1bpvA44 GLU 90 HG3 -0.04 -0.01 0.03 -0.04 2.34 2.28 1bpvA44 PRO 91 HA -0.06 0.04 -0.43 -0.51 4.44 3.48 1bpvA44 PRO 91 HB2 0.17 0.03 -0.10 -0.04 2.28 2.34 1bpvA44 PRO 91 HB3 0.30 -0.06 -0.29 -0.04 2.02 1.92 1bpvA44 PRO 91 HG2 -0.14 0.04 -0.06 -0.04 2.03 1.82 1bpvA44 PRO 91 HG3 -1.06 -0.02 -0.11 -0.04 2.03 0.80 1bpvA44 PRO 91 HD2 -0.10 0.10 0.06 -0.04 3.68 3.70 1bpvA44 PRO 91 HD3 -0.30 0.07 -0.04 -0.04 3.65 3.34 1bpvA44 SER 92 H 0.14 0.88 0.24 -0.55 8.46 9.17 1bpvA44 SER 92 HA 0.11 0.17 0.41 -0.75 4.49 4.43 1bpvA44 SER 92 HB2 0.25 0.00 -0.10 -0.04 3.95 4.07 1bpvA44 SER 92 HB3 0.46 0.12 0.22 -0.04 3.93 4.68 1bpvA44 ASP 93 H 0.09 0.13 0.19 -0.55 8.40 8.26 1bpvA44 ASP 93 HA 0.03 0.01 0.34 -0.75 4.63 4.26 1bpvA44 ASP 93 HB2 0.05 0.05 0.15 -0.04 2.71 2.92 1bpvA44 ASP 93 HB3 0.04 -0.01 0.03 -0.04 2.70 2.72 1bpvA44 ALA 94 H -0.01 0.09 0.10 -0.55 8.40 8.03 1bpvA44 ALA 94 HA -0.15 0.35 0.13 -0.75 4.34 3.91 1bpvA44 ALA 94 HB3 -0.07 -0.01 -0.06 -0.04 1.41 1.23 1bpvA44 ILE 95 H -0.02 0.71 0.33 -0.55 8.25 8.72 1bpvA44 ILE 95 HA 0.06 0.10 0.73 -0.75 4.18 4.32 1bpvA44 ILE 95 HB 0.23 0.08 0.24 -0.04 1.89 2.39 1bpvA44 ILE 95 HG12 0.17 -0.07 -0.02 -0.04 1.49 1.53 1bpvA44 ILE 95 HG13 0.11 0.02 -0.19 -0.04 1.21 1.11 1bpvA44 ILE 95 HG23 0.11 -0.04 -0.02 -0.04 0.93 0.94 1bpvA44 ILE 95 HD13 0.33 0.08 0.09 -0.04 0.88 1.33 1bpvA44 THR 96 H 0.04 0.26 0.14 -0.55 8.28 8.17 1bpvA44 THR 96 HA 0.02 0.04 -0.04 -0.75 4.39 3.66 1bpvA44 THR 96 HB 0.03 -0.14 -0.01 -0.04 4.32 4.17 1bpvA44 THR 96 HG23 0.02 0.01 -0.15 -0.04 1.22 1.06 1bpvA44 CYS 97 H 0.09 -0.11 -0.64 -0.55 8.50 7.29 1bpvA44 CYS 97 HA 0.10 -0.21 0.30 -0.75 4.58 4.02 1bpvA44 CYS 97 HB2 0.19 0.49 0.05 -0.04 2.97 3.66 1bpvA44 CYS 97 HB3 0.13 -0.02 0.06 -0.04 2.97 3.11 1bpvA44 ARG 98 H 0.06 -0.11 0.01 -0.55 8.46 7.87 1bpvA44 ARG 98 HA 0.07 0.20 1.03 -0.75 4.34 4.88 1bpvA44 ARG 98 HB2 0.03 0.09 0.06 -0.04 1.90 2.04 1bpvA44 ARG 98 HB3 0.04 0.16 0.00 -0.04 1.80 1.96 1bpvA44 ARG 98 HG2 0.04 0.08 -0.21 -0.04 1.67 1.54 1bpvA44 ARG 98 HG3 0.04 -0.25 0.12 -0.04 1.67 1.54 1bpvA44 ARG 98 HD2 0.02 0.03 -0.01 -0.04 3.22 3.22 1bpvA44 ARG 98 HD3 0.02 -0.06 0.04 -0.04 3.22 3.18 1bpvA44 ASP 99 H 0.04 0.02 0.15 -0.55 8.40 8.06 1bpvA44 ASP 99 HA 0.02 0.35 0.85 -0.75 4.63 5.10 1bpvA44 ASP 99 HB2 0.02 0.06 0.16 -0.04 2.71 2.90 1bpvA44 ASP 99 HB3 0.02 -0.06 0.09 -0.04 2.70 2.70 1bpvA44 ASP 100 H 0.04 -0.06 -0.22 -0.55 8.40 7.61 1bpvA44 ASP 100 HA 0.04 -0.05 0.26 -0.75 4.63 4.12 1bpvA44 ASP 100 HB2 0.01 0.26 0.30 -0.04 2.71 3.25 1bpvA44 ASP 100 HB3 0.02 -0.10 -0.19 -0.04 2.70 2.38 1bpvA44 VAL 101 H 0.03 -0.33 -0.58 -0.55 8.24 6.81 1bpvA44 VAL 101 HA 0.02 0.31 0.87 -0.75 4.13 4.57 1bpvA44 VAL 101 HB 0.02 -0.17 -0.07 -0.04 2.12 1.85 1bpvA44 VAL 101 HG13 0.01 0.10 0.00 -0.04 0.97 1.04 1bpvA44 VAL 101 HG23 0.01 0.02 -0.15 -0.04 0.95 0.78 1bpvA44 GLU 102 H 0.03 -0.27 0.01 -0.55 8.60 7.82 1bpvA44 GLU 102 HA 0.03 -0.09 0.30 -0.75 4.29 3.78 1bpvA44 GLU 102 HB2 0.03 0.09 -0.38 -0.04 2.09 1.79 1bpvA44 GLU 102 HB3 0.03 0.09 0.22 -0.04 1.99 2.29 1bpvA44 GLU 102 HG2 0.05 0.07 -0.03 -0.04 2.34 2.39 1bpvA44 GLU 102 HG3 0.04 0.06 0.05 -0.04 2.34 2.44 1bpvA44 ALA 103 H 0.02 -0.09 -0.26 -0.55 8.40 7.52 1bpvA44 ALA 103 HA 0.01 0.01 0.12 -0.75 4.34 3.72 1bpvA44 ALA 103 HB3 0.01 0.04 -0.13 -0.04 1.41 1.29