============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 4 1.000 11.756 7.720 -1.408 -99.200 -91.000 PHE 22 1.000 8.693 -2.015 4.352 -99.200 -91.000 PHE 28 1.000 5.546 -5.454 0.221 -99.200 -91.000 TRP 29 1.040 10.834 -8.102 -1.853 -99.200 -91.000 TRP6 29 1.020 10.049 -6.000 -2.703 -99.200 -91.000 TYR 32 0.840 4.403 -6.177 -4.826 -99.200 -91.000 HIS 41 0.900 -10.243 3.638 -5.701 -99.200 -91.000 HIS 48 0.900 -6.908 5.706 3.090 -99.200 -91.000 TYR 55 0.840 -8.160 -5.454 -0.401 -99.200 -91.000 PHE 63 1.000 -18.138 10.198 -0.815 -99.200 -91.000 PHE 70 1.000 -24.624 1.298 -2.594 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1whfA15 ALA 1 HA 0.01 -0.07 0.17 -0.75 4.34 3.70 1whfA15 ALA 1 HB3 0.01 -0.00 0.08 -0.04 1.41 1.45 1whfA15 ASN 2 H 0.01 0.07 0.05 -0.55 8.53 8.11 1whfA15 ASN 2 HA 0.01 -0.05 0.41 -0.75 4.76 4.38 1whfA15 ASN 2 HB2 0.02 0.15 0.24 -0.04 2.88 3.25 1whfA15 ASN 2 HB3 0.02 -0.03 0.08 -0.04 2.79 2.82 1whfA15 ASN 2 HD21 0.01 0.01 0.01 -0.04 7.03 7.01 1whfA15 ASN 2 HD22 0.01 -0.00 -0.03 -0.04 7.74 7.67 1whfA15 SER 3 H 0.02 0.04 0.08 -0.55 8.46 8.06 1whfA15 SER 3 HA 0.11 0.30 0.82 -0.75 4.49 4.96 1whfA15 SER 3 HB2 0.08 0.18 -0.24 -0.04 3.95 3.93 1whfA15 SER 3 HB3 0.07 -0.12 -0.03 -0.04 3.93 3.80 1whfA15 PHE 4 H 0.49 0.16 0.05 -0.55 8.34 8.48 1whfA15 PHE 4 HA 0.01 0.18 0.52 -0.75 4.62 4.58 1whfA15 PHE 4 HB2 0.01 0.06 0.16 -0.04 3.15 3.34 1whfA15 PHE 4 HB3 0.02 0.01 0.09 -0.04 3.06 3.14 1whfA15 PHE 4 HD2 0.02 -0.00 -0.01 -0.04 7.28 7.25 1whfA15 PHE 4 HE2 0.03 -0.18 -0.27 -0.04 7.38 6.93 1whfA15 PHE 4 HZ 0.05 0.16 -0.13 -0.04 7.32 7.36 1whfA15 LEU 5 H -0.15 0.01 -0.86 -0.55 8.37 6.82 1whfA15 LEU 5 HA -0.62 0.05 0.16 -0.75 4.35 3.18 1whfA15 LEU 5 HB2 -0.12 -0.02 -0.00 -0.04 1.64 1.46 1whfA15 LEU 5 HB3 -0.13 0.04 0.05 -0.04 1.64 1.56 1whfA15 LEU 5 HG -0.34 -0.01 -0.07 -0.04 1.64 1.19 1whfA15 LEU 5 HD13 -0.03 -0.01 -0.04 -0.04 0.93 0.80 1whfA15 LEU 5 HD23 -0.07 0.00 -0.02 -0.04 0.89 0.75 1whfA15 VAL 8 H -0.16 0.04 0.11 -0.55 8.24 7.68 1whfA15 VAL 8 HA -0.50 -0.12 0.13 -0.75 4.13 2.89 1whfA15 VAL 8 HB -0.12 -0.16 -0.08 -0.04 2.12 1.72 1whfA15 VAL 8 HG13 -0.19 -0.03 -0.26 -0.04 0.97 0.45 1whfA15 VAL 8 HG23 -0.04 -0.00 0.14 -0.04 0.95 1.00 1whfA15 LYS 9 H 0.33 0.15 0.12 -0.55 8.42 8.46 1whfA15 LYS 9 HA 0.10 0.06 0.41 -0.75 4.32 4.14 1whfA15 LYS 9 HB2 0.37 -0.05 0.06 -0.04 1.87 2.21 1whfA15 LYS 9 HB3 0.12 0.06 0.08 -0.04 1.79 2.01 1whfA15 LYS 9 HG2 0.23 0.01 0.10 -0.04 1.46 1.75 1whfA15 LYS 9 HG3 0.19 -0.04 0.07 -0.04 1.46 1.64 1whfA15 LYS 9 HD2 0.06 -0.03 0.04 -0.04 1.69 1.72 1whfA15 LYS 9 HD3 0.06 0.03 0.07 -0.04 1.68 1.79 1whfA15 LYS 9 HE2 0.07 0.05 0.08 -0.04 2.99 3.15 1whfA15 LYS 9 HE3 0.07 -0.01 0.02 -0.04 2.99 3.03 1whfA15 GLN 10 H 0.12 -0.18 -0.81 -0.55 8.47 7.06 1whfA15 GLN 10 HA 0.02 -0.15 0.29 -0.75 4.36 3.77 1whfA15 GLN 10 HB2 0.01 0.03 -0.25 -0.04 2.15 1.90 1whfA15 GLN 10 HB3 0.00 0.17 0.53 -0.04 2.02 2.68 1whfA15 GLN 10 HG2 -0.06 -0.10 -0.07 -0.04 2.40 2.12 1whfA15 GLN 10 HG3 -0.04 -0.04 0.01 -0.04 2.39 2.28 1whfA15 GLN 10 HE21 -0.12 0.02 -0.27 -0.04 6.97 6.56 1whfA15 GLN 10 HE22 -0.08 -0.07 -0.01 -0.04 7.69 7.49 1whfA15 GLY 11 H 0.07 -0.00 0.03 -0.55 8.43 7.98 1whfA15 GLY 11 HA2 0.10 0.11 0.31 -0.51 4.01 4.02 1whfA15 GLY 11 HA3 0.15 -0.12 0.37 -0.51 4.01 3.90 1whfA15 ASN 12 H -0.13 -0.06 0.06 -0.55 8.53 7.86 1whfA15 ASN 12 HA -0.20 0.18 0.44 -0.75 4.76 4.42 1whfA15 ASN 12 HB2 -0.02 0.00 -0.44 -0.04 2.88 2.39 1whfA15 ASN 12 HB3 -0.02 -0.09 -0.06 -0.04 2.79 2.57 1whfA15 ASN 12 HD21 -0.04 -0.07 0.08 -0.04 7.03 6.95 1whfA15 ASN 12 HD22 -0.04 0.61 0.24 -0.04 7.74 8.51 1whfA15 LEU 13 H 0.07 -0.00 0.17 -0.55 8.37 8.06 1whfA15 LEU 13 HA 0.02 0.17 0.40 -0.75 4.35 4.18 1whfA15 LEU 13 HB2 -0.01 0.07 -0.48 -0.04 1.64 1.18 1whfA15 LEU 13 HB3 0.06 -0.03 -0.05 -0.04 1.64 1.58 1whfA15 LEU 13 HG 0.02 -0.00 0.02 -0.04 1.64 1.64 1whfA15 LEU 13 HD13 0.11 -0.02 0.09 -0.04 0.93 1.07 1whfA15 LEU 13 HD23 -0.05 0.05 0.17 -0.04 0.89 1.01 1whfA15 ARG 15 H 0.10 0.15 0.02 -0.55 8.46 8.17 1whfA15 ARG 15 HA 0.07 0.04 0.01 -0.75 4.34 3.71 1whfA15 ARG 15 HB2 0.06 -0.00 0.04 -0.04 1.90 1.96 1whfA15 ARG 15 HB3 0.06 0.05 0.05 -0.04 1.80 1.92 1whfA15 ARG 15 HG2 0.04 0.02 -0.01 -0.04 1.67 1.68 1whfA15 ARG 15 HG3 0.04 -0.02 -0.03 -0.04 1.67 1.62 1whfA15 ARG 15 HD2 0.02 0.01 0.04 -0.04 3.22 3.25 1whfA15 ARG 15 HD3 -0.03 0.06 0.06 -0.04 3.22 3.27 1whfA15 CYS 17 H 0.12 0.15 -0.01 -0.55 8.50 8.21 1whfA15 CYS 17 HA 0.12 0.04 0.10 -0.75 4.58 4.10 1whfA15 CYS 17 HB2 0.25 0.04 0.12 -0.04 2.97 3.34 1whfA15 CYS 17 HB3 0.32 -0.11 0.09 -0.04 2.97 3.22 1whfA15 LEU 18 H 0.08 0.32 -0.61 -0.55 8.37 7.61 1whfA15 LEU 18 HA 0.13 0.26 0.64 -0.75 4.35 4.62 1whfA15 LEU 18 HB2 0.08 -0.11 -0.22 -0.04 1.64 1.35 1whfA15 LEU 18 HB3 0.06 0.08 -0.03 -0.04 1.64 1.71 1whfA15 LEU 18 HG 0.05 0.06 -0.05 -0.04 1.64 1.66 1whfA15 LEU 18 HD13 0.11 0.03 -0.04 -0.04 0.93 0.99 1whfA15 LEU 18 HD23 0.18 -0.02 -0.18 -0.04 0.89 0.83 1whfA15 ALA 21 H -0.07 0.18 0.02 -0.55 8.40 7.99 1whfA15 ALA 21 HA -0.79 -0.00 0.14 -0.75 4.34 2.93 1whfA15 ALA 21 HB3 -0.22 0.01 0.11 -0.04 1.41 1.26 1whfA15 CYS 22 H 0.14 0.11 0.04 -0.55 8.50 8.24 1whfA15 CYS 22 HA 0.58 0.19 0.67 -0.75 4.58 5.26 1whfA15 CYS 22 HB2 0.17 -0.05 -0.29 -0.04 2.97 2.76 1whfA15 CYS 22 HB3 0.17 -0.07 -0.13 -0.04 2.97 2.90 1whfA15 SER 23 H 0.19 0.11 0.04 -0.55 8.46 8.25 1whfA15 SER 23 HA 0.13 0.09 0.30 -0.75 4.49 4.26 1whfA15 SER 23 HB2 0.20 -0.15 -0.29 -0.04 3.95 3.68 1whfA15 SER 23 HB3 0.10 0.19 0.34 -0.04 3.93 4.52 1whfA15 LEU 24 H 0.18 -0.03 -0.59 -0.55 8.37 7.38 1whfA15 LEU 24 HA 0.32 0.07 0.06 -0.75 4.35 4.04 1whfA15 LEU 24 HB2 0.16 -0.03 -0.45 -0.04 1.64 1.27 1whfA15 LEU 24 HB3 0.06 0.13 0.33 -0.04 1.64 2.12 1whfA15 LEU 24 HG 0.62 -0.04 -0.00 -0.04 1.64 2.18 1whfA15 LEU 24 HD13 0.32 0.01 -0.05 -0.04 0.93 1.17 1whfA15 LEU 24 HD23 -0.28 0.00 0.04 -0.04 0.89 0.62 1whfA15 ALA 27 H 0.16 0.18 0.02 -0.55 8.40 8.21 1whfA15 ALA 27 HA -0.05 -0.14 0.20 -0.75 4.34 3.60 1whfA15 ALA 27 HB3 -0.48 -0.01 -0.44 -0.04 1.41 0.44 1whfA15 ARG 28 H 0.26 0.24 -0.10 -0.55 8.46 8.32 1whfA15 ARG 28 HA 0.14 0.23 0.60 -0.75 4.34 4.55 1whfA15 ARG 28 HB2 0.40 0.04 0.11 -0.04 1.90 2.40 1whfA15 ARG 28 HB3 0.69 0.04 0.07 -0.04 1.80 2.56 1whfA15 ARG 28 HG2 0.12 -0.02 -0.01 -0.04 1.67 1.73 1whfA15 ARG 28 HG3 0.11 0.01 0.05 -0.04 1.67 1.79 1whfA15 ARG 28 HD2 -0.08 0.02 0.02 -0.04 3.22 3.14 1whfA15 ARG 28 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 1whfA15 VAL 30 H 0.18 0.11 -0.09 -0.55 8.24 7.88 1whfA15 VAL 30 HA -0.01 0.02 0.21 -0.75 4.13 3.60 1whfA15 VAL 30 HB 0.10 -0.06 0.04 -0.04 2.12 2.17 1whfA15 VAL 30 HG13 -0.30 -0.03 -0.23 -0.04 0.97 0.36 1whfA15 VAL 30 HG23 -0.02 0.02 0.05 -0.04 0.95 0.96 1whfA15 PHE 31 H 0.30 0.15 -1.09 -0.55 8.34 7.15 1whfA15 PHE 31 HA -0.07 0.19 0.61 -0.75 4.62 4.59 1whfA15 PHE 31 HB2 -0.17 0.28 0.08 -0.04 3.15 3.30 1whfA15 PHE 31 HB3 -0.18 -0.11 -0.23 -0.04 3.06 2.51 1whfA15 PHE 31 HD2 -0.16 -0.08 -0.14 -0.04 7.28 6.86 1whfA15 PHE 31 HE2 -0.11 -0.04 -0.03 -0.04 7.38 7.16 1whfA15 PHE 31 HZ -0.10 -0.19 -0.05 -0.04 7.32 6.93 1whfA15 ASP 33 H 0.04 0.14 0.07 -0.55 8.40 8.11 1whfA15 ASP 33 HA 0.02 -0.08 0.37 -0.75 4.63 4.19 1whfA15 ASP 33 HB2 0.08 0.09 -0.26 -0.04 2.71 2.58 1whfA15 ASP 33 HB3 0.04 -0.24 0.02 -0.04 2.70 2.48 1whfA15 ALA 34 H 0.02 0.16 0.14 -0.55 8.40 8.17 1whfA15 ALA 34 HA 0.03 0.22 0.50 -0.75 4.34 4.34 1whfA15 ALA 34 HB3 0.02 0.03 0.15 -0.04 1.41 1.57 1whfA15 GLN 36 H 0.01 0.12 -0.05 -0.55 8.47 8.01 1whfA15 GLN 36 HA 0.00 -0.10 0.27 -0.75 4.36 3.77 1whfA15 GLN 36 HB2 -0.00 0.05 -0.09 -0.04 2.15 2.06 1whfA15 GLN 36 HB3 0.05 0.03 -0.02 -0.04 2.02 2.04 1whfA15 GLN 36 HG2 0.05 -0.06 0.06 -0.04 2.40 2.41 1whfA15 GLN 36 HG3 0.10 0.07 0.04 -0.04 2.39 2.56 1whfA15 GLN 36 HE21 0.05 0.03 0.08 -0.04 6.97 7.08 1whfA15 GLN 36 HE22 -0.00 -0.03 0.06 -0.04 7.69 7.69 1whfA15 THR 37 H -0.02 0.24 -0.96 -0.55 8.28 6.98 1whfA15 THR 37 HA -0.19 0.03 0.29 -0.75 4.39 3.76 1whfA15 THR 37 HB 0.11 -0.07 0.04 -0.04 4.32 4.36 1whfA15 THR 37 HG23 0.07 -0.02 0.15 -0.04 1.22 1.38 1whfA15 ASP 38 H 0.05 0.27 -0.05 -0.55 8.40 8.12 1whfA15 ASP 38 HA 0.23 0.11 0.50 -0.75 4.63 4.71 1whfA15 ASP 38 HB2 0.10 0.05 0.10 -0.04 2.71 2.92 1whfA15 ASP 38 HB3 0.06 0.09 0.16 -0.04 2.70 2.98 1whfA15 PHE 40 H -0.03 0.18 0.02 -0.55 8.34 7.96 1whfA15 PHE 40 HA -0.34 -0.10 0.27 -0.75 4.62 3.70 1whfA15 PHE 40 HB2 -0.50 -0.20 0.06 -0.04 3.15 2.47 1whfA15 PHE 40 HB3 -1.06 0.13 -0.18 -0.04 3.06 1.92 1whfA15 PHE 40 HD2 -0.95 -0.01 -0.21 -0.04 7.28 6.07 1whfA15 PHE 40 HE2 -0.70 -0.02 -0.07 -0.04 7.38 6.55 1whfA15 PHE 40 HZ -0.44 -0.01 -0.11 -0.04 7.32 6.71 1whfA15 TRP 41 H -0.04 0.43 -0.82 -0.55 7.97 7.00 1whfA15 TRP 41 HA 0.20 0.03 0.64 -0.75 4.62 4.74 1whfA15 TRP 41 HB2 0.06 0.00 0.35 -0.04 3.23 3.61 1whfA15 TRP 41 HB3 0.09 -0.07 0.08 -0.04 3.23 3.29 1whfA15 TRP 41 HD1 0.01 -0.03 0.07 -0.04 7.22 7.23 1whfA15 TRP 41 HE1 -0.08 -0.08 0.02 -0.04 10.20 10.02 1whfA15 TRP 41 HE3 0.26 0.00 0.00 -0.04 7.59 7.82 1whfA15 TRP 41 HZ2 -0.19 -0.14 -0.00 -0.04 7.44 7.07 1whfA15 TRP 41 HZ3 0.18 -0.05 -0.04 -0.04 7.13 7.19 1whfA15 TRP 41 HH2 -0.13 0.08 0.02 -0.04 7.19 7.12 1whfA15 SER 42 H 0.29 0.37 0.27 -0.55 8.46 8.84 1whfA15 SER 42 HA 0.16 0.06 0.46 -0.75 4.49 4.42 1whfA15 SER 42 HB2 0.13 -0.03 0.22 -0.04 3.95 4.23 1whfA15 SER 42 HB3 0.09 0.02 -0.02 -0.04 3.93 3.98 1whfA15 LYS 43 H 0.10 0.16 -0.35 -0.55 8.42 7.77 1whfA15 LYS 43 HA 0.05 0.13 0.39 -0.75 4.32 4.15 1whfA15 LYS 43 HB2 0.02 0.00 -0.05 -0.04 1.87 1.80 1whfA15 LYS 43 HB3 0.02 -0.09 -0.17 -0.04 1.79 1.51 1whfA15 LYS 43 HG2 -0.06 0.04 -0.48 -0.04 1.46 0.92 1whfA15 LYS 43 HG3 -0.01 0.09 -0.06 -0.04 1.46 1.44 1whfA15 LYS 43 HD2 -0.03 -0.08 -0.16 -0.04 1.69 1.38 1whfA15 LYS 43 HD3 -0.05 -0.00 -0.20 -0.04 1.68 1.39 1whfA15 LYS 43 HE2 -0.00 0.08 -0.07 -0.04 2.99 2.96 1whfA15 LYS 43 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 1whfA15 TYR 44 H 0.21 0.13 -1.31 -0.55 8.29 6.78 1whfA15 TYR 44 HA -0.19 -0.03 0.36 -0.75 4.56 3.94 1whfA15 TYR 44 HB2 0.23 0.15 0.56 -0.04 3.06 3.95 1whfA15 TYR 44 HB3 0.12 -0.20 0.24 -0.04 2.98 3.10 1whfA15 TYR 44 HD2 0.18 -0.00 0.09 -0.04 7.15 7.37 1whfA15 TYR 44 HE2 0.13 -0.11 -0.03 -0.04 6.85 6.80 1whfA15 LYS 45 H 0.11 0.21 -0.09 -0.55 8.42 8.10 1whfA15 LYS 45 HA -0.13 -0.08 0.30 -0.75 4.32 3.66 1whfA15 LYS 45 HB2 -0.02 -0.01 0.14 -0.04 1.87 1.95 1whfA15 LYS 45 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 1whfA15 LYS 45 HG2 0.06 0.08 -0.24 -0.04 1.46 1.31 1whfA15 LYS 45 HG3 0.02 0.11 -0.22 -0.04 1.46 1.34 1whfA15 LYS 45 HD2 0.01 -0.06 0.03 -0.04 1.69 1.64 1whfA15 LYS 45 HD3 0.03 0.07 0.03 -0.04 1.68 1.77 1whfA15 LYS 45 HE2 0.02 -0.00 -0.01 -0.04 2.99 2.95 1whfA15 LYS 45 HE3 0.01 0.01 0.03 -0.04 2.99 2.99 1whfA15 ASP 46 H -0.13 -0.29 0.06 -0.55 8.40 7.49 1whfA15 ASP 46 HA -0.04 0.10 0.63 -0.75 4.63 4.56 1whfA15 ASP 46 HB2 0.01 0.44 -0.16 -0.04 2.71 2.96 1whfA15 ASP 46 HB3 -0.02 -0.34 0.03 -0.04 2.70 2.34 1whfA15 GLY 47 H -0.05 0.08 0.20 -0.55 8.43 8.11 1whfA15 GLY 47 HA2 -0.04 0.04 0.33 -0.51 4.01 3.83 1whfA15 GLY 47 HA3 -0.06 0.25 0.79 -0.51 4.01 4.49 1whfA15 ASP 48 H 0.12 0.15 0.04 -0.55 8.40 8.17 1whfA15 ASP 48 HA -0.24 0.09 0.29 -0.75 4.63 4.01 1whfA15 ASP 48 HB2 -0.15 -0.02 0.07 -0.04 2.71 2.56 1whfA15 ASP 48 HB3 0.07 -0.01 -0.49 -0.04 2.70 2.23 1whfA15 GLN 49 H -0.10 0.06 -0.66 -0.55 8.47 7.22 1whfA15 GLN 49 HA -0.33 0.05 0.20 -0.75 4.36 3.53 1whfA15 GLN 49 HB2 -0.03 0.30 0.16 -0.04 2.15 2.55 1whfA15 GLN 49 HB3 0.12 -0.18 -0.27 -0.04 2.02 1.65 1whfA15 GLN 49 HG2 -0.05 -0.27 -0.35 -0.04 2.40 1.69 1whfA15 GLN 49 HG3 0.05 0.47 -0.14 -0.04 2.39 2.73 1whfA15 GLN 49 HE21 0.03 0.29 -0.09 -0.04 6.97 7.17 1whfA15 GLN 49 HE22 0.09 -0.11 0.06 -0.04 7.69 7.68 1whfA15 CYS 50 H -0.14 0.05 -0.90 -0.55 8.50 6.96 1whfA15 CYS 50 HA -0.24 0.22 0.88 -0.75 4.58 4.68 1whfA15 CYS 50 HB2 -0.06 0.09 -0.08 -0.04 2.97 2.87 1whfA15 CYS 50 HB3 -0.05 -0.08 -0.04 -0.04 2.97 2.76 1whfA15 GLU 51 H -0.11 0.16 -0.00 -0.55 8.60 8.11 1whfA15 GLU 51 HA -0.03 0.02 0.55 -0.75 4.29 4.08 1whfA15 GLU 51 HB2 -0.01 0.14 0.25 -0.04 2.09 2.43 1whfA15 GLU 51 HB3 -0.05 -0.03 0.20 -0.04 1.99 2.07 1whfA15 GLU 51 HG2 -0.03 0.04 -0.04 -0.04 2.34 2.27 1whfA15 GLU 51 HG3 -0.01 -0.03 0.12 -0.04 2.34 2.38 1whfA15 GLY 52 H -0.01 0.11 0.14 -0.55 8.43 8.13 1whfA15 GLY 52 HA2 0.01 -0.04 0.32 -0.51 4.01 3.79 1whfA15 GLY 52 HA3 -0.02 0.19 0.59 -0.51 4.01 4.26 1whfA15 HIS 53 H 0.03 0.17 -0.48 -0.55 8.41 7.58 1whfA15 HIS 53 HA -0.03 -0.00 0.31 -0.75 4.63 4.15 1whfA15 HIS 53 HB2 -0.02 -0.15 -0.19 -0.04 3.26 2.86 1whfA15 HIS 53 HB3 -0.02 0.24 0.34 -0.04 3.20 3.72 1whfA15 HIS 53 HD2 -0.01 -0.07 0.02 -0.04 6.97 6.87 1whfA15 HIS 53 HE1 -0.02 0.01 -0.36 -0.04 7.75 7.34 1whfA15 PRO 54 HA -0.01 0.05 0.26 -0.51 4.44 4.24 1whfA15 PRO 54 HB2 0.25 -0.04 -0.09 -0.04 2.28 2.36 1whfA15 PRO 54 HB3 0.07 0.02 0.01 -0.04 2.02 2.08 1whfA15 PRO 54 HG2 -0.03 0.02 0.11 -0.04 2.03 2.09 1whfA15 PRO 54 HG3 -0.41 0.21 -0.03 -0.04 2.03 1.76 1whfA15 PRO 54 HD2 0.08 0.06 0.16 -0.04 3.68 3.94 1whfA15 PRO 54 HD3 -0.05 0.10 -0.28 -0.04 3.65 3.39 1whfA15 CYS 55 H 0.11 0.05 -0.22 -0.55 8.50 7.88 1whfA15 CYS 55 HA -0.04 0.02 0.55 -0.75 4.58 4.35 1whfA15 CYS 55 HB2 0.12 0.12 -0.20 -0.04 2.97 2.96 1whfA15 CYS 55 HB3 0.01 -0.07 0.05 -0.04 2.97 2.91 1whfA15 LEU 56 H -0.08 0.26 0.17 -0.55 8.37 8.18 1whfA15 LEU 56 HA -0.31 0.15 0.73 -0.75 4.35 4.17 1whfA15 LEU 56 HB2 -0.09 0.03 -0.04 -0.04 1.64 1.50 1whfA15 LEU 56 HB3 -0.04 -0.14 0.02 -0.04 1.64 1.44 1whfA15 LEU 56 HG -0.17 0.11 -0.21 -0.04 1.64 1.33 1whfA15 LEU 56 HD13 -0.03 -0.03 0.00 -0.04 0.93 0.83 1whfA15 LEU 56 HD23 -0.23 0.02 0.13 -0.04 0.89 0.77 1whfA15 ASN 57 H 0.02 0.14 0.11 -0.55 8.53 8.25 1whfA15 ASN 57 HA 0.11 0.00 0.33 -0.75 4.76 4.45 1whfA15 ASN 57 HB2 0.08 0.04 -0.52 -0.04 2.88 2.44 1whfA15 ASN 57 HB3 0.25 -0.12 0.23 -0.04 2.79 3.10 1whfA15 ASN 57 HD21 0.09 -0.21 -0.14 -0.04 7.03 6.73 1whfA15 ASN 57 HD22 0.15 0.08 0.13 -0.04 7.74 8.06 1whfA15 GLN 58 H 0.05 0.07 -0.15 -0.55 8.47 7.89 1whfA15 GLN 58 HA -0.04 0.02 0.20 -0.75 4.36 3.78 1whfA15 GLN 58 HB2 -0.46 0.07 0.03 -0.04 2.15 1.76 1whfA15 GLN 58 HB3 -0.12 -0.02 0.08 -0.04 2.02 1.92 1whfA15 GLN 58 HG2 -0.04 -0.21 -0.56 -0.04 2.40 1.54 1whfA15 GLN 58 HG3 0.01 0.03 -0.16 -0.04 2.39 2.22 1whfA15 GLN 58 HE21 0.03 0.00 -0.01 -0.04 6.97 6.95 1whfA15 GLN 58 HE22 0.06 0.01 -0.03 -0.04 7.69 7.69 1whfA15 GLY 59 H -0.01 0.13 -0.84 -0.55 8.43 7.16 1whfA15 GLY 59 HA2 -0.12 -0.11 0.62 -0.51 4.01 3.89 1whfA15 GLY 59 HA3 -0.03 0.05 0.35 -0.51 4.01 3.87 1whfA15 HIS 60 H 0.08 0.17 0.10 -0.55 8.41 8.21 1whfA15 HIS 60 HA -0.02 0.11 0.49 -0.75 4.63 4.45 1whfA15 HIS 60 HB2 -0.03 0.02 0.00 -0.04 3.26 3.22 1whfA15 HIS 60 HB3 -0.01 -0.06 -0.10 -0.04 3.20 3.00 1whfA15 HIS 60 HD2 -0.00 -0.02 -0.13 -0.04 6.97 6.76 1whfA15 HIS 60 HE1 -0.01 0.01 0.01 -0.04 7.75 7.71 1whfA15 CYS 61 H -0.40 0.16 0.10 -0.55 8.50 7.81 1whfA15 CYS 61 HA -0.05 0.12 1.06 -0.75 4.58 4.97 1whfA15 CYS 61 HB2 0.06 -0.08 0.03 -0.04 2.97 2.94 1whfA15 CYS 61 HB3 -0.04 -0.06 0.17 -0.04 2.97 3.00 1whfA15 LYS 62 H -0.06 0.33 -0.17 -0.55 8.42 7.96 1whfA15 LYS 62 HA -0.14 0.11 0.37 -0.75 4.32 3.91 1whfA15 LYS 62 HB2 -0.03 -0.01 -0.14 -0.04 1.87 1.65 1whfA15 LYS 62 HB3 0.00 -0.02 0.06 -0.04 1.79 1.80 1whfA15 LYS 62 HG2 -0.01 -0.00 -0.02 -0.04 1.46 1.39 1whfA15 LYS 62 HG3 -0.05 0.01 -0.05 -0.04 1.46 1.34 1whfA15 LYS 62 HD2 -0.02 -0.00 -0.18 -0.04 1.69 1.44 1whfA15 LYS 62 HD3 -0.02 0.02 -0.09 -0.04 1.68 1.56 1whfA15 LYS 62 HE2 0.01 -0.02 -0.04 -0.04 2.99 2.90 1whfA15 LYS 62 HE3 0.03 -0.00 -0.07 -0.04 2.99 2.91 1whfA15 GLY 64 H 0.01 0.17 0.06 -0.55 8.43 8.12 1whfA15 GLY 64 HA2 0.01 -0.18 0.26 -0.51 4.01 3.60 1whfA15 GLY 64 HA3 0.02 -0.11 0.15 -0.51 4.01 3.56 1whfA15 ILE 65 H -0.04 0.05 0.10 -0.55 8.25 7.81 1whfA15 ILE 65 HA -0.18 0.08 0.32 -0.75 4.18 3.64 1whfA15 ILE 65 HB -0.07 -0.08 0.19 -0.04 1.89 1.89 1whfA15 ILE 65 HG12 -0.44 -0.03 0.07 -0.04 1.49 1.05 1whfA15 ILE 65 HG13 -0.20 -0.02 0.01 -0.04 1.21 0.97 1whfA15 ILE 65 HG23 -0.05 -0.02 -0.16 -0.04 0.93 0.65 1whfA15 ILE 65 HD13 -0.34 0.03 -0.05 -0.04 0.88 0.48 1whfA15 GLY 66 H -0.02 -0.03 -0.10 -0.55 8.43 7.73 1whfA15 GLY 66 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 1whfA15 GLY 66 HA3 -0.00 -0.07 0.24 -0.51 4.01 3.67 1whfA15 ASP 67 H 0.03 -0.04 -0.50 -0.55 8.40 7.35 1whfA15 ASP 67 HA 0.19 0.15 0.42 -0.75 4.63 4.63 1whfA15 ASP 67 HB2 -0.04 -0.03 0.18 -0.04 2.71 2.78 1whfA15 ASP 67 HB3 0.01 0.07 -0.27 -0.04 2.70 2.46 1whfA15 TYR 68 H -0.23 0.18 0.11 -0.55 8.29 7.80 1whfA15 TYR 68 HA -0.03 0.05 0.24 -0.75 4.56 4.06 1whfA15 TYR 68 HB2 -0.04 0.03 0.04 -0.04 3.06 3.04 1whfA15 TYR 68 HB3 -0.04 0.13 -0.34 -0.04 2.98 2.69 1whfA15 TYR 68 HD2 -0.03 -0.06 -0.16 -0.04 7.15 6.86 1whfA15 TYR 68 HE2 -0.02 -0.06 -0.05 -0.04 6.85 6.68 1whfA15 THR 69 H 0.14 0.25 0.16 -0.55 8.28 8.28 1whfA15 THR 69 HA -0.20 0.16 0.66 -0.75 4.39 4.26 1whfA15 THR 69 HB -0.04 0.09 0.11 -0.04 4.32 4.44 1whfA15 THR 69 HG23 -0.08 0.02 0.03 -0.04 1.22 1.15 1whfA15 CYS 70 H -0.04 0.20 0.19 -0.55 8.50 8.30 1whfA15 CYS 70 HA 0.01 0.13 0.98 -0.75 4.58 4.95 1whfA15 CYS 70 HB2 -0.01 -0.03 -0.04 -0.04 2.97 2.84 1whfA15 CYS 70 HB3 0.00 -0.03 0.13 -0.04 2.97 3.03 1whfA15 THR 71 H 0.02 0.45 0.21 -0.55 8.28 8.42 1whfA15 THR 71 HA 0.01 0.06 0.60 -0.75 4.39 4.31 1whfA15 THR 71 HB 0.11 -0.15 -0.04 -0.04 4.32 4.20 1whfA15 THR 71 HG23 0.04 -0.01 0.03 -0.04 1.22 1.24 1whfA15 CYS 72 H 0.01 0.15 0.15 -0.55 8.50 8.27 1whfA15 CYS 72 HA -0.04 0.20 0.91 -0.75 4.58 4.90 1whfA15 CYS 72 HB2 0.04 -0.03 0.09 -0.04 2.97 3.03 1whfA15 CYS 72 HB3 0.09 0.07 -0.05 -0.04 2.97 3.04 1whfA15 ALA 73 H -0.24 0.24 0.08 -0.55 8.40 7.93 1whfA15 ALA 73 HA -0.00 0.08 0.47 -0.75 4.34 4.13 1whfA15 ALA 73 HB3 -0.25 0.07 -0.02 -0.04 1.41 1.17 1whfA15 GLU 74 H 0.13 0.16 0.11 -0.55 8.60 8.45 1whfA15 GLU 74 HA 0.14 0.06 0.67 -0.75 4.29 4.40 1whfA15 GLU 74 HB2 0.07 0.02 0.13 -0.04 2.09 2.27 1whfA15 GLU 74 HB3 0.10 0.00 0.24 -0.04 1.99 2.29 1whfA15 GLU 74 HG2 0.06 0.01 -0.06 -0.04 2.34 2.30 1whfA15 GLU 74 HG3 0.06 -0.01 -0.06 -0.04 2.34 2.29 1whfA15 GLY 75 H 0.17 0.20 0.34 -0.55 8.43 8.59 1whfA15 GLY 75 HA2 -0.14 -0.01 0.30 -0.51 4.01 3.66 1whfA15 GLY 75 HA3 -0.32 0.20 0.85 -0.51 4.01 4.22 1whfA15 PHE 76 H 0.22 0.16 0.27 -0.55 8.34 8.44 1whfA15 PHE 76 HA 0.03 0.05 0.96 -0.75 4.62 4.91 1whfA15 PHE 76 HB2 0.01 -0.02 0.02 -0.04 3.15 3.12 1whfA15 PHE 76 HB3 0.00 0.15 0.12 -0.04 3.06 3.29 1whfA15 PHE 76 HD2 0.02 0.01 -0.48 -0.04 7.28 6.79 1whfA15 PHE 76 HE2 0.02 -0.00 -0.22 -0.04 7.38 7.14 1whfA15 PHE 76 HZ 0.02 -0.03 -0.11 -0.04 7.32 7.17 1whfA15 GLU 77 H 0.13 0.41 0.03 -0.55 8.60 8.62 1whfA15 GLU 77 HA 0.03 0.17 0.71 -0.75 4.29 4.44 1whfA15 GLU 77 HB2 0.17 0.12 -0.11 -0.04 2.09 2.22 1whfA15 GLU 77 HB3 0.30 -0.08 0.01 -0.04 1.99 2.18 1whfA15 GLU 77 HG2 0.10 -0.09 0.12 -0.04 2.34 2.43 1whfA15 GLU 77 HG3 0.08 0.21 0.12 -0.04 2.34 2.71 1whfA15 GLY 78 H -0.11 0.18 0.11 -0.55 8.43 8.06 1whfA15 GLY 78 HA2 -0.72 0.10 0.35 -0.51 4.01 3.23 1whfA15 GLY 78 HA3 -1.45 0.01 0.68 -0.51 4.01 2.74 1whfA15 LYS 79 H -0.28 0.17 0.14 -0.55 8.42 7.89 1whfA15 LYS 79 HA -0.09 0.12 0.41 -0.75 4.32 4.00 1whfA15 LYS 79 HB2 -0.07 -0.01 0.18 -0.04 1.87 1.93 1whfA15 LYS 79 HB3 -0.08 0.02 0.11 -0.04 1.79 1.79 1whfA15 LYS 79 HG2 -0.05 -0.00 0.06 -0.04 1.46 1.43 1whfA15 LYS 79 HG3 -0.04 0.04 0.02 -0.04 1.46 1.44 1whfA15 LYS 79 HD2 -0.04 0.06 -0.14 -0.04 1.69 1.52 1whfA15 LYS 79 HD3 -0.06 -0.00 -0.18 -0.04 1.68 1.40 1whfA15 LYS 79 HE2 -0.05 -0.02 0.00 -0.04 2.99 2.88 1whfA15 LYS 79 HE3 -0.06 0.03 -0.03 -0.04 2.99 2.89 1whfA15 ASN 80 H -0.16 0.05 -0.08 -0.55 8.53 7.80 1whfA15 ASN 80 HA -0.07 0.23 0.63 -0.75 4.76 4.80 1whfA15 ASN 80 HB2 -0.09 -0.07 0.02 -0.04 2.88 2.70 1whfA15 ASN 80 HB3 -0.09 0.15 0.11 -0.04 2.79 2.92 1whfA15 ASN 80 HD21 -0.05 -0.00 -0.00 -0.04 7.03 6.93 1whfA15 ASN 80 HD22 -0.03 0.01 0.01 -0.04 7.74 7.68 1whfA15 CYS 81 H -0.16 0.37 -1.22 -0.55 8.50 6.94 1whfA15 CYS 81 HA -0.06 0.01 -0.06 -0.75 4.58 3.72 1whfA15 CYS 81 HB2 -0.02 0.38 -0.06 -0.04 2.97 3.22 1whfA15 CYS 81 HB3 0.07 -0.12 0.07 -0.04 2.97 2.94 1whfA15 GLU 82 H -0.24 -0.21 -0.68 -0.55 8.60 6.92 1whfA15 GLU 82 HA 0.01 0.04 0.24 -0.75 4.29 3.82 1whfA15 GLU 82 HB2 -0.13 -0.07 0.02 -0.04 2.09 1.87 1whfA15 GLU 82 HB3 -0.27 -0.07 -0.00 -0.04 1.99 1.61 1whfA15 GLU 82 HG2 0.23 0.01 -0.12 -0.04 2.34 2.43 1whfA15 GLU 82 HG3 0.06 0.04 0.05 -0.04 2.34 2.45 1whfA15 PHE 83 H -0.58 0.20 -0.38 -0.55 8.34 7.04 1whfA15 PHE 83 HA 0.02 0.11 0.47 -0.75 4.62 4.46 1whfA15 PHE 83 HB2 0.02 -0.13 -0.02 -0.04 3.15 2.99 1whfA15 PHE 83 HB3 0.01 0.07 -0.07 -0.04 3.06 3.02 1whfA15 PHE 83 HD2 0.02 0.04 -0.26 -0.04 7.28 7.03 1whfA15 PHE 83 HE2 0.01 0.04 -0.03 -0.04 7.38 7.36 1whfA15 PHE 83 HZ 0.01 0.03 0.01 -0.04 7.32 7.33 1whfA15 SER 84 H 0.16 0.35 0.20 -0.55 8.46 8.62 1whfA15 SER 84 HA -0.02 0.03 0.59 -0.75 4.49 4.34 1whfA15 SER 84 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.02 1whfA15 SER 84 HB3 0.06 0.01 0.12 -0.04 3.93 4.08 1whfA15 THR 85 H -0.19 0.21 0.17 -0.55 8.28 7.92 1whfA15 THR 85 HA -0.05 0.15 0.64 -0.75 4.39 4.38 1whfA15 THR 85 HB -0.04 -0.01 -0.02 -0.04 4.32 4.21 1whfA15 THR 85 HG23 0.04 0.01 -0.18 -0.04 1.22 1.04 1whfA15 ARG 86 H -0.41 0.43 0.08 -0.55 8.46 8.01 1whfA15 ARG 86 HA -0.28 0.05 0.26 -0.75 4.34 3.62 1whfA15 ARG 86 HB2 -0.18 0.00 -0.38 -0.04 1.90 1.31 1whfA15 ARG 86 HB3 -0.10 0.03 0.02 -0.04 1.80 1.71 1whfA15 ARG 86 HG2 -0.08 -0.02 0.03 -0.04 1.67 1.56 1whfA15 ARG 86 HG3 -0.28 0.03 0.07 -0.04 1.67 1.45 1whfA15 ARG 86 HD2 -0.09 0.01 -0.02 -0.04 3.22 3.07 1whfA15 ARG 86 HD3 -0.10 0.01 -0.08 -0.04 3.22 3.00