============================================================================= 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 17.717 -6.311 3.224 -99.200 -91.000 PHE 22 1.000 8.897 6.901 0.119 -99.200 -91.000 PHE 28 1.000 5.959 4.018 1.073 -99.200 -91.000 TRP 29 1.040 8.564 2.623 5.138 -99.200 -91.000 TRP6 29 1.020 7.936 1.284 3.245 -99.200 -91.000 TYR 32 0.840 4.398 -2.051 3.192 -99.200 -91.000 HIS 41 0.900 -13.625 -5.470 7.277 -99.200 -91.000 HIS 48 0.900 -14.387 -8.796 -6.960 -99.200 -91.000 TYR 55 0.840 -8.732 1.442 1.139 -99.200 -91.000 PHE 63 1.000 -24.414 -4.628 -5.396 -99.200 -91.000 PHE 70 1.000 -26.727 4.217 -0.638 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA12 ALA 1 HA -0.02 -0.02 0.18 -0.75 4.34 3.73 1wheA12 ALA 1 HB3 -0.01 0.00 -0.00 -0.04 1.41 1.35 1wheA12 ASN 2 H -0.04 0.19 0.05 -0.55 8.53 8.19 1wheA12 ASN 2 HA -0.03 0.13 0.75 -0.75 4.76 4.86 1wheA12 ASN 2 HB2 -0.03 -0.02 0.19 -0.04 2.88 2.99 1wheA12 ASN 2 HB3 -0.00 -0.01 0.02 -0.04 2.79 2.76 1wheA12 ASN 2 HD21 -0.00 0.08 -0.13 -0.04 7.03 6.94 1wheA12 ASN 2 HD22 -0.00 0.00 -0.09 -0.04 7.74 7.61 1wheA12 SER 3 H -0.06 0.35 0.11 -0.55 8.46 8.30 1wheA12 SER 3 HA -0.43 0.09 0.83 -0.75 4.49 4.22 1wheA12 SER 3 HB2 -0.11 0.10 -0.24 -0.04 3.95 3.65 1wheA12 SER 3 HB3 -0.11 0.01 0.06 -0.04 3.93 3.85 1wheA12 PHE 4 H -1.28 0.15 0.04 -0.55 8.34 6.69 1wheA12 PHE 4 HA 0.02 0.19 0.51 -0.75 4.62 4.57 1wheA12 PHE 4 HB2 0.02 0.03 0.08 -0.04 3.15 3.24 1wheA12 PHE 4 HB3 0.02 0.02 0.04 -0.04 3.06 3.10 1wheA12 PHE 4 HD2 0.02 0.02 -0.23 -0.04 7.28 7.06 1wheA12 PHE 4 HE2 0.04 0.14 -0.16 -0.04 7.38 7.36 1wheA12 PHE 4 HZ 0.05 -0.05 -0.30 -0.04 7.32 6.98 1wheA12 LEU 5 H -0.12 -0.09 -0.82 -0.55 8.37 6.80 1wheA12 LEU 5 HA 0.15 0.04 0.19 -0.75 4.35 3.97 1wheA12 LEU 5 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 1wheA12 LEU 5 HB3 0.01 -0.07 0.03 -0.04 1.64 1.57 1wheA12 LEU 5 HG -0.09 -0.13 -0.08 -0.04 1.64 1.30 1wheA12 LEU 5 HD13 0.00 0.02 -0.08 -0.04 0.93 0.84 1wheA12 LEU 5 HD23 -0.01 0.01 -0.01 -0.04 0.89 0.83 1wheA12 VAL 8 H 0.10 0.09 0.15 -0.55 8.24 8.03 1wheA12 VAL 8 HA 0.04 -0.03 0.21 -0.75 4.13 3.60 1wheA12 VAL 8 HB 0.10 -0.12 0.09 -0.04 2.12 2.14 1wheA12 VAL 8 HG13 0.28 0.03 -0.19 -0.04 0.97 1.05 1wheA12 VAL 8 HG23 0.10 -0.06 -0.08 -0.04 0.95 0.88 1wheA12 LYS 9 H 0.04 0.09 0.11 -0.55 8.42 8.10 1wheA12 LYS 9 HA 0.02 0.14 0.58 -0.75 4.32 4.30 1wheA12 LYS 9 HB2 0.01 0.02 0.10 -0.04 1.87 1.96 1wheA12 LYS 9 HB3 0.02 -0.05 0.18 -0.04 1.79 1.90 1wheA12 LYS 9 HG2 0.01 -0.02 -0.02 -0.04 1.46 1.39 1wheA12 LYS 9 HG3 0.02 0.09 -0.24 -0.04 1.46 1.29 1wheA12 LYS 9 HD2 0.01 -0.01 -0.24 -0.04 1.69 1.42 1wheA12 LYS 9 HD3 0.01 0.02 0.12 -0.04 1.68 1.79 1wheA12 LYS 9 HE2 0.01 -0.00 0.01 -0.04 2.99 2.97 1wheA12 LYS 9 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.93 1wheA12 GLN 10 H 0.05 0.03 -0.02 -0.55 8.47 7.99 1wheA12 GLN 10 HA 0.04 -0.03 0.28 -0.75 4.36 3.89 1wheA12 GLN 10 HB2 0.02 -0.01 -0.49 -0.04 2.15 1.63 1wheA12 GLN 10 HB3 0.02 0.06 -0.05 -0.04 2.02 2.01 1wheA12 GLN 10 HG2 0.02 -0.14 0.17 -0.04 2.40 2.40 1wheA12 GLN 10 HG3 0.02 0.24 0.28 -0.04 2.39 2.89 1wheA12 GLN 10 HE21 0.01 -0.01 0.04 -0.04 6.97 6.97 1wheA12 GLN 10 HE22 0.00 -0.02 0.02 -0.04 7.69 7.65 1wheA12 GLY 11 H 0.03 0.11 0.12 -0.55 8.43 8.15 1wheA12 GLY 11 HA2 0.06 -0.04 0.41 -0.51 4.01 3.93 1wheA12 GLY 11 HA3 0.03 0.03 0.37 -0.51 4.01 3.94 1wheA12 ASN 12 H 0.06 0.02 0.23 -0.55 8.53 8.29 1wheA12 ASN 12 HA 0.02 0.29 0.86 -0.75 4.76 5.18 1wheA12 ASN 12 HB2 0.07 -0.16 0.08 -0.04 2.88 2.83 1wheA12 ASN 12 HB3 0.04 -0.02 0.18 -0.04 2.79 2.94 1wheA12 ASN 12 HD21 0.03 -0.02 0.02 -0.04 7.03 7.03 1wheA12 ASN 12 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 1wheA12 LEU 13 H 0.04 -0.07 -0.01 -0.55 8.37 7.79 1wheA12 LEU 13 HA 0.18 0.19 0.20 -0.75 4.35 4.16 1wheA12 LEU 13 HB2 -0.07 -0.00 -0.32 -0.04 1.64 1.21 1wheA12 LEU 13 HB3 -0.07 0.13 0.45 -0.04 1.64 2.11 1wheA12 LEU 13 HG -0.32 -0.03 0.05 -0.04 1.64 1.30 1wheA12 LEU 13 HD13 -0.50 -0.00 0.05 -0.04 0.93 0.44 1wheA12 LEU 13 HD23 -0.32 -0.01 -0.01 -0.04 0.89 0.52 1wheA12 ARG 15 H 0.03 0.26 -0.04 -0.55 8.46 8.16 1wheA12 ARG 15 HA 0.06 0.04 0.11 -0.75 4.34 3.79 1wheA12 ARG 15 HB2 0.03 0.01 0.13 -0.04 1.90 2.03 1wheA12 ARG 15 HB3 0.03 0.01 0.07 -0.04 1.80 1.87 1wheA12 ARG 15 HG2 0.00 0.05 0.09 -0.04 1.67 1.77 1wheA12 ARG 15 HG3 0.01 0.01 0.06 -0.04 1.67 1.71 1wheA12 ARG 15 HD2 0.01 0.01 0.03 -0.04 3.22 3.22 1wheA12 ARG 15 HD3 0.03 -0.01 0.04 -0.04 3.22 3.24 1wheA12 CYS 17 H 0.11 0.21 -0.16 -0.55 8.50 8.11 1wheA12 CYS 17 HA 0.16 -0.09 0.15 -0.75 4.58 4.04 1wheA12 CYS 17 HB2 0.10 -0.12 -0.32 -0.04 2.97 2.59 1wheA12 CYS 17 HB3 0.19 0.21 -0.37 -0.04 2.97 2.96 1wheA12 LEU 18 H 0.18 0.27 0.38 -0.55 8.37 8.65 1wheA12 LEU 18 HA 0.29 0.29 0.77 -0.75 4.35 4.94 1wheA12 LEU 18 HB2 0.26 0.01 0.13 -0.04 1.64 2.00 1wheA12 LEU 18 HB3 0.22 0.05 0.02 -0.04 1.64 1.89 1wheA12 LEU 18 HG 0.22 -0.16 -0.16 -0.04 1.64 1.50 1wheA12 LEU 18 HD13 0.14 -0.01 0.22 -0.04 0.93 1.24 1wheA12 LEU 18 HD23 0.14 0.00 0.01 -0.04 0.89 1.00 1wheA12 ALA 21 H 0.06 0.13 0.07 -0.55 8.40 8.11 1wheA12 ALA 21 HA -0.15 -0.03 0.19 -0.75 4.34 3.59 1wheA12 ALA 21 HB3 0.03 -0.02 -0.02 -0.04 1.41 1.36 1wheA12 CYS 22 H 0.20 0.22 0.25 -0.55 8.50 8.61 1wheA12 CYS 22 HA 0.51 -0.01 0.54 -0.75 4.58 4.86 1wheA12 CYS 22 HB2 0.23 0.09 0.07 -0.04 2.97 3.32 1wheA12 CYS 22 HB3 0.20 -0.13 -0.09 -0.04 2.97 2.91 1wheA12 SER 23 H 0.18 -0.11 0.21 -0.55 8.46 8.18 1wheA12 SER 23 HA 0.20 0.28 0.94 -0.75 4.49 5.15 1wheA12 SER 23 HB2 0.08 -0.10 0.01 -0.04 3.95 3.90 1wheA12 SER 23 HB3 0.02 0.04 -0.03 -0.04 3.93 3.92 1wheA12 LEU 24 H 0.09 -0.00 0.18 -0.55 8.37 8.09 1wheA12 LEU 24 HA 0.61 0.27 0.61 -0.75 4.35 5.09 1wheA12 LEU 24 HB2 -0.05 0.04 -0.19 -0.04 1.64 1.40 1wheA12 LEU 24 HB3 0.04 0.03 0.10 -0.04 1.64 1.77 1wheA12 LEU 24 HG -0.57 0.08 0.11 -0.04 1.64 1.22 1wheA12 LEU 24 HD13 -0.24 0.00 -0.01 -0.04 0.93 0.64 1wheA12 LEU 24 HD23 0.18 -0.01 0.07 -0.04 0.89 1.09 1wheA12 ALA 27 H 0.14 0.16 0.02 -0.55 8.40 8.17 1wheA12 ALA 27 HA -0.12 -0.16 0.22 -0.75 4.34 3.53 1wheA12 ALA 27 HB3 -0.47 0.03 -0.35 -0.04 1.41 0.58 1wheA12 ARG 28 H -0.02 0.34 0.63 -0.55 8.46 8.86 1wheA12 ARG 28 HA -0.44 0.18 0.53 -0.75 4.34 3.86 1wheA12 ARG 28 HB2 0.08 -0.01 0.15 -0.04 1.90 2.07 1wheA12 ARG 28 HB3 0.16 0.24 0.25 -0.04 1.80 2.40 1wheA12 ARG 28 HG2 0.02 -0.04 0.07 -0.04 1.67 1.68 1wheA12 ARG 28 HG3 0.01 -0.01 0.10 -0.04 1.67 1.73 1wheA12 ARG 28 HD2 0.09 -0.01 0.08 -0.04 3.22 3.33 1wheA12 ARG 28 HD3 0.04 -0.01 0.04 -0.04 3.22 3.24 1wheA12 VAL 30 H -0.03 0.13 -0.28 -0.55 8.24 7.51 1wheA12 VAL 30 HA 0.03 -0.01 0.20 -0.75 4.13 3.58 1wheA12 VAL 30 HB 0.02 -0.08 0.13 -0.04 2.12 2.15 1wheA12 VAL 30 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.94 1wheA12 VAL 30 HG23 0.01 0.03 -0.06 -0.04 0.95 0.89 1wheA12 PHE 31 H 0.10 0.18 0.31 -0.55 8.34 8.38 1wheA12 PHE 31 HA -0.18 0.22 0.72 -0.75 4.62 4.63 1wheA12 PHE 31 HB2 -0.15 0.17 -0.06 -0.04 3.15 3.07 1wheA12 PHE 31 HB3 -0.13 -0.00 0.04 -0.04 3.06 2.92 1wheA12 PHE 31 HD2 -0.23 -0.01 -0.52 -0.04 7.28 6.48 1wheA12 PHE 31 HE2 -0.65 0.12 -0.02 -0.04 7.38 6.80 1wheA12 PHE 31 HZ -2.49 -0.01 -0.05 -0.04 7.32 4.72 1wheA12 ASP 33 H -0.06 0.11 0.09 -0.55 8.40 7.99 1wheA12 ASP 33 HA -0.02 -0.05 0.36 -0.75 4.63 4.16 1wheA12 ASP 33 HB2 -0.15 0.07 -0.21 -0.04 2.71 2.38 1wheA12 ASP 33 HB3 -0.04 -0.19 -0.02 -0.04 2.70 2.41 1wheA12 ALA 34 H 0.01 0.19 0.11 -0.55 8.40 8.16 1wheA12 ALA 34 HA 0.05 0.19 0.47 -0.75 4.34 4.30 1wheA12 ALA 34 HB3 0.03 0.04 0.15 -0.04 1.41 1.58 1wheA12 GLN 36 H 0.06 0.11 -0.27 -0.55 8.47 7.82 1wheA12 GLN 36 HA 0.12 -0.02 0.19 -0.75 4.36 3.89 1wheA12 GLN 36 HB2 0.02 0.02 -0.15 -0.04 2.15 2.00 1wheA12 GLN 36 HB3 -0.24 0.04 -0.07 -0.04 2.02 1.70 1wheA12 GLN 36 HG2 -0.07 -0.05 0.03 -0.04 2.40 2.26 1wheA12 GLN 36 HG3 -0.24 0.00 -0.04 -0.04 2.39 2.07 1wheA12 GLN 36 HE21 -0.29 -0.00 -0.01 -0.04 6.97 6.62 1wheA12 GLN 36 HE22 -0.27 0.01 -0.01 -0.04 7.69 7.38 1wheA12 THR 37 H 0.18 0.21 -1.25 -0.55 8.28 6.87 1wheA12 THR 37 HA 0.11 0.11 0.57 -0.75 4.39 4.42 1wheA12 THR 37 HB 0.07 -0.06 0.09 -0.04 4.32 4.37 1wheA12 THR 37 HG23 0.11 0.08 0.05 -0.04 1.22 1.41 1wheA12 ASP 38 H 0.14 0.21 0.14 -0.55 8.40 8.35 1wheA12 ASP 38 HA 0.11 0.05 0.26 -0.75 4.63 4.30 1wheA12 ASP 38 HB2 0.08 0.04 0.07 -0.04 2.71 2.87 1wheA12 ASP 38 HB3 0.08 0.04 0.10 -0.04 2.70 2.88 1wheA12 PHE 40 H 0.31 0.03 -0.16 -0.55 8.34 7.97 1wheA12 PHE 40 HA 0.19 -0.03 0.25 -0.75 4.62 4.28 1wheA12 PHE 40 HB2 0.20 -0.12 0.02 -0.04 3.15 3.20 1wheA12 PHE 40 HB3 0.18 0.27 -0.24 -0.04 3.06 3.23 1wheA12 PHE 40 HD2 -0.24 0.02 0.01 -0.04 7.28 7.03 1wheA12 PHE 40 HE2 -1.32 -0.03 -0.09 -0.04 7.38 5.90 1wheA12 PHE 40 HZ -0.84 0.04 -0.09 -0.04 7.32 6.39 1wheA12 TRP 41 H 0.37 0.27 -0.15 -0.55 7.97 7.92 1wheA12 TRP 41 HA -0.52 -0.01 0.60 -0.75 4.62 3.94 1wheA12 TRP 41 HB2 -0.12 0.17 0.31 -0.04 3.23 3.54 1wheA12 TRP 41 HB3 -0.12 -0.23 0.29 -0.04 3.23 3.13 1wheA12 TRP 41 HD1 -0.12 -0.05 0.05 -0.04 7.22 7.06 1wheA12 TRP 41 HE1 -0.10 -0.05 -0.02 -0.04 10.20 9.99 1wheA12 TRP 41 HE3 -2.24 0.04 -0.42 -0.04 7.59 4.93 1wheA12 TRP 41 HZ2 -0.06 -0.10 -0.44 -0.04 7.44 6.79 1wheA12 TRP 41 HZ3 -1.29 -0.02 -0.10 -0.04 7.13 5.68 1wheA12 TRP 41 HH2 -0.22 -0.05 -0.25 -0.04 7.19 6.63 1wheA12 SER 42 H 0.24 0.25 0.25 -0.55 8.46 8.66 1wheA12 SER 42 HA 0.06 -0.07 0.37 -0.75 4.49 4.09 1wheA12 SER 42 HB2 0.10 0.16 0.01 -0.04 3.95 4.18 1wheA12 SER 42 HB3 0.05 0.05 0.04 -0.04 3.93 4.04 1wheA12 LYS 43 H -0.10 -0.03 -0.20 -0.55 8.42 7.53 1wheA12 LYS 43 HA -0.18 -0.04 0.27 -0.75 4.32 3.61 1wheA12 LYS 43 HB2 -0.06 -0.10 -0.36 -0.04 1.87 1.32 1wheA12 LYS 43 HB3 -0.08 0.12 0.47 -0.04 1.79 2.26 1wheA12 LYS 43 HG2 -0.08 -0.01 0.04 -0.04 1.46 1.37 1wheA12 LYS 43 HG3 -0.13 0.01 0.02 -0.04 1.46 1.32 1wheA12 LYS 43 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.53 1wheA12 LYS 43 HD3 -0.09 -0.06 0.00 -0.04 1.68 1.50 1wheA12 LYS 43 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1wheA12 LYS 43 HE3 -0.07 0.01 -0.01 -0.04 2.99 2.88 1wheA12 TYR 44 H -0.48 -0.12 -0.11 -0.55 8.29 7.04 1wheA12 TYR 44 HA -0.37 0.19 0.42 -0.75 4.56 4.05 1wheA12 TYR 44 HB2 -1.75 0.01 0.18 -0.04 3.06 1.45 1wheA12 TYR 44 HB3 -1.16 -0.05 0.18 -0.04 2.98 1.92 1wheA12 TYR 44 HD2 -0.50 0.05 0.05 -0.04 7.15 6.71 1wheA12 TYR 44 HE2 -0.05 -0.05 0.01 -0.04 6.85 6.72 1wheA12 LYS 45 H -0.13 0.24 0.45 -0.55 8.42 8.43 1wheA12 LYS 45 HA -0.38 0.18 0.84 -0.75 4.32 4.20 1wheA12 LYS 45 HB2 -0.16 -0.01 0.13 -0.04 1.87 1.79 1wheA12 LYS 45 HB3 -0.12 0.28 0.27 -0.04 1.79 2.17 1wheA12 LYS 45 HG2 -0.07 0.05 0.04 -0.04 1.46 1.44 1wheA12 LYS 45 HG3 -0.10 -0.27 -0.36 -0.04 1.46 0.69 1wheA12 LYS 45 HD2 -0.12 0.05 0.06 -0.04 1.69 1.64 1wheA12 LYS 45 HD3 -0.08 0.02 -0.00 -0.04 1.68 1.57 1wheA12 LYS 45 HE2 -0.09 -0.12 -0.10 -0.04 2.99 2.63 1wheA12 LYS 45 HE3 -0.14 0.03 0.11 -0.04 2.99 2.95 1wheA12 ASP 46 H -0.04 0.16 0.07 -0.55 8.40 8.05 1wheA12 ASP 46 HA 0.17 0.02 0.31 -0.75 4.63 4.37 1wheA12 ASP 46 HB2 -0.28 0.07 -0.42 -0.04 2.71 2.04 1wheA12 ASP 46 HB3 -0.09 0.03 0.32 -0.04 2.70 2.92 1wheA12 GLY 47 H -0.03 0.09 -0.38 -0.55 8.43 7.57 1wheA12 GLY 47 HA2 -0.01 0.07 0.22 -0.51 4.01 3.78 1wheA12 GLY 47 HA3 0.06 0.07 0.28 -0.51 4.01 3.91 1wheA12 ASP 48 H -0.05 0.10 -0.94 -0.55 8.40 6.96 1wheA12 ASP 48 HA -0.06 0.01 0.18 -0.75 4.63 4.00 1wheA12 ASP 48 HB2 -0.09 -0.04 -0.42 -0.04 2.71 2.11 1wheA12 ASP 48 HB3 -0.13 -0.03 0.10 -0.04 2.70 2.60 1wheA12 GLN 49 H -0.00 0.42 -0.74 -0.55 8.47 7.59 1wheA12 GLN 49 HA -0.49 0.07 0.30 -0.75 4.36 3.48 1wheA12 GLN 49 HB2 0.06 -0.13 -0.15 -0.04 2.15 1.89 1wheA12 GLN 49 HB3 0.23 -0.02 -0.15 -0.04 2.02 2.03 1wheA12 GLN 49 HG2 0.32 0.15 -0.31 -0.04 2.40 2.52 1wheA12 GLN 49 HG3 0.17 0.09 -0.12 -0.04 2.39 2.50 1wheA12 GLN 49 HE21 0.18 0.12 -0.81 -0.04 6.97 6.43 1wheA12 GLN 49 HE22 0.16 -0.03 -0.14 -0.04 7.69 7.64 1wheA12 CYS 50 H -0.05 0.09 -0.39 -0.55 8.50 7.60 1wheA12 CYS 50 HA -0.09 0.03 0.55 -0.75 4.58 4.32 1wheA12 CYS 50 HB2 0.01 -0.07 -0.14 -0.04 2.97 2.73 1wheA12 CYS 50 HB3 -0.02 0.02 0.03 -0.04 2.97 2.96 1wheA12 GLU 51 H -0.16 0.57 -0.45 -0.55 8.60 8.01 1wheA12 GLU 51 HA -0.08 0.08 0.53 -0.75 4.29 4.06 1wheA12 GLU 51 HB2 -0.16 -0.07 0.10 -0.04 2.09 1.92 1wheA12 GLU 51 HB3 -0.16 0.32 0.13 -0.04 1.99 2.24 1wheA12 GLU 51 HG2 -0.14 -0.24 -0.29 -0.04 2.34 1.62 1wheA12 GLU 51 HG3 -0.26 0.01 -0.02 -0.04 2.34 2.03 1wheA12 GLY 52 H -0.06 0.06 -0.35 -0.55 8.43 7.53 1wheA12 GLY 52 HA2 -0.00 -0.02 0.16 -0.51 4.01 3.64 1wheA12 GLY 52 HA3 0.02 0.16 0.51 -0.51 4.01 4.19 1wheA12 HIS 53 H 0.03 -0.01 -0.25 -0.55 8.41 7.63 1wheA12 HIS 53 HA -0.05 0.14 0.54 -0.75 4.63 4.51 1wheA12 HIS 53 HB2 -0.09 -0.02 0.03 -0.04 3.26 3.14 1wheA12 HIS 53 HB3 -0.07 -0.01 -0.11 -0.04 3.20 2.98 1wheA12 HIS 53 HD2 -0.03 -0.02 -0.05 -0.04 6.97 6.82 1wheA12 HIS 53 HE1 -0.03 -0.01 -0.05 -0.04 7.75 7.62 1wheA12 PRO 54 HA 0.01 0.05 0.37 -0.51 4.44 4.36 1wheA12 PRO 54 HB2 0.06 0.05 -0.08 -0.04 2.28 2.26 1wheA12 PRO 54 HB3 0.09 0.00 0.06 -0.04 2.02 2.13 1wheA12 PRO 54 HG2 -0.36 0.10 0.13 -0.04 2.03 1.86 1wheA12 PRO 54 HG3 -0.53 0.07 0.12 -0.04 2.03 1.65 1wheA12 PRO 54 HD2 -0.07 -0.12 0.17 -0.04 3.68 3.61 1wheA12 PRO 54 HD3 -0.03 0.13 0.19 -0.04 3.65 3.90 1wheA12 CYS 55 H -0.03 0.02 -0.30 -0.55 8.50 7.64 1wheA12 CYS 55 HA -0.04 0.06 0.63 -0.75 4.58 4.48 1wheA12 CYS 55 HB2 -0.04 -0.02 -0.09 -0.04 2.97 2.78 1wheA12 CYS 55 HB3 -0.05 0.21 0.23 -0.04 2.97 3.32 1wheA12 LEU 56 H -0.09 0.23 0.19 -0.55 8.37 8.15 1wheA12 LEU 56 HA -0.10 0.15 0.61 -0.75 4.35 4.26 1wheA12 LEU 56 HB2 -0.11 0.24 -0.06 -0.04 1.64 1.68 1wheA12 LEU 56 HB3 -0.08 -0.14 0.09 -0.04 1.64 1.47 1wheA12 LEU 56 HG -0.08 0.09 0.10 -0.04 1.64 1.71 1wheA12 LEU 56 HD13 -0.07 -0.05 -0.01 -0.04 0.93 0.76 1wheA12 LEU 56 HD23 -0.08 -0.00 -0.26 -0.04 0.89 0.51 1wheA12 ASN 57 H -0.12 0.13 0.13 -0.55 8.53 8.12 1wheA12 ASN 57 HA -0.17 -0.00 0.29 -0.75 4.76 4.13 1wheA12 ASN 57 HB2 -1.03 0.13 -0.12 -0.04 2.88 1.82 1wheA12 ASN 57 HB3 -1.43 -0.03 0.09 -0.04 2.79 1.38 1wheA12 ASN 57 HD21 -0.15 0.03 -0.44 -0.04 7.03 6.43 1wheA12 ASN 57 HD22 0.11 -0.07 -0.13 -0.04 7.74 7.60 1wheA12 GLN 58 H -0.14 0.07 -0.23 -0.55 8.47 7.62 1wheA12 GLN 58 HA -0.10 -0.02 0.26 -0.75 4.36 3.75 1wheA12 GLN 58 HB2 -0.13 -0.12 -0.75 -0.04 2.15 1.12 1wheA12 GLN 58 HB3 -0.15 0.05 0.24 -0.04 2.02 2.11 1wheA12 GLN 58 HG2 -0.05 0.03 0.10 -0.04 2.40 2.44 1wheA12 GLN 58 HG3 -0.04 -0.07 -0.01 -0.04 2.39 2.23 1wheA12 GLN 58 HE21 -0.02 0.02 -0.02 -0.04 6.97 6.91 1wheA12 GLN 58 HE22 0.00 -0.06 0.01 -0.04 7.69 7.61 1wheA12 GLY 59 H -0.25 0.22 -0.76 -0.55 8.43 7.09 1wheA12 GLY 59 HA2 -0.37 0.06 -0.03 -0.51 4.01 3.17 1wheA12 GLY 59 HA3 -0.22 0.30 -0.46 -0.51 4.01 3.13 1wheA12 HIS 60 H -0.05 0.00 -0.00 -0.55 8.41 7.81 1wheA12 HIS 60 HA -0.03 0.23 0.55 -0.75 4.63 4.62 1wheA12 HIS 60 HB2 -0.01 -0.11 -0.17 -0.04 3.26 2.93 1wheA12 HIS 60 HB3 -0.00 -0.03 -0.04 -0.04 3.20 3.09 1wheA12 HIS 60 HD2 -0.00 -0.09 -0.14 -0.04 6.97 6.69 1wheA12 HIS 60 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.67 1wheA12 CYS 61 H 0.09 0.29 0.08 -0.55 8.50 8.41 1wheA12 CYS 61 HA 0.07 0.11 0.66 -0.75 4.58 4.66 1wheA12 CYS 61 HB2 0.01 -0.05 -0.06 -0.04 2.97 2.83 1wheA12 CYS 61 HB3 0.00 0.10 0.02 -0.04 2.97 3.04 1wheA12 LYS 62 H 0.08 0.12 -0.10 -0.55 8.42 7.96 1wheA12 LYS 62 HA 0.03 0.18 0.39 -0.75 4.32 4.18 1wheA12 LYS 62 HB2 0.07 -0.09 0.12 -0.04 1.87 1.93 1wheA12 LYS 62 HB3 0.05 0.06 0.06 -0.04 1.79 1.92 1wheA12 LYS 62 HG2 0.04 0.05 -0.06 -0.04 1.46 1.45 1wheA12 LYS 62 HG3 0.05 -0.05 -0.14 -0.04 1.46 1.28 1wheA12 LYS 62 HD2 0.05 -0.04 0.01 -0.04 1.69 1.66 1wheA12 LYS 62 HD3 0.04 0.03 -0.02 -0.04 1.68 1.68 1wheA12 LYS 62 HE2 0.05 0.00 -0.10 -0.04 2.99 2.90 1wheA12 LYS 62 HE3 0.04 0.01 -0.01 -0.04 2.99 2.98 1wheA12 GLY 64 H 0.17 0.10 -0.02 -0.55 8.43 8.14 1wheA12 GLY 64 HA2 0.12 -0.14 0.25 -0.51 4.01 3.72 1wheA12 GLY 64 HA3 0.11 -0.02 0.21 -0.51 4.01 3.79 1wheA12 ILE 65 H 0.17 0.11 0.09 -0.55 8.25 8.06 1wheA12 ILE 65 HA 0.24 -0.04 0.36 -0.75 4.18 3.99 1wheA12 ILE 65 HB 0.28 -0.03 0.18 -0.04 1.89 2.28 1wheA12 ILE 65 HG12 0.23 0.04 0.06 -0.04 1.49 1.78 1wheA12 ILE 65 HG13 0.23 -0.05 0.14 -0.04 1.21 1.49 1wheA12 ILE 65 HG23 0.11 -0.00 -0.04 -0.04 0.93 0.96 1wheA12 ILE 65 HD13 0.19 0.00 0.05 -0.04 0.88 1.08 1wheA12 GLY 66 H 0.19 0.07 0.13 -0.55 8.43 8.27 1wheA12 GLY 66 HA2 0.15 -0.05 0.35 -0.51 4.01 3.95 1wheA12 GLY 66 HA3 0.17 0.14 0.92 -0.51 4.01 4.72 1wheA12 ASP 67 H 0.10 0.17 -0.24 -0.55 8.40 7.88 1wheA12 ASP 67 HA -0.22 0.17 0.93 -0.75 4.63 4.75 1wheA12 ASP 67 HB2 -0.00 -0.02 0.03 -0.04 2.71 2.67 1wheA12 ASP 67 HB3 -0.09 -0.00 -0.00 -0.04 2.70 2.56 1wheA12 TYR 68 H -0.67 0.25 0.22 -0.55 8.29 7.54 1wheA12 TYR 68 HA 0.04 0.09 0.74 -0.75 4.56 4.68 1wheA12 TYR 68 HB2 0.03 -0.01 -0.05 -0.04 3.06 2.99 1wheA12 TYR 68 HB3 0.04 0.04 -0.27 -0.04 2.98 2.75 1wheA12 TYR 68 HD2 0.03 0.09 -0.35 -0.04 7.15 6.89 1wheA12 TYR 68 HE2 0.03 0.01 -0.01 -0.04 6.85 6.83 1wheA12 THR 69 H 0.18 -0.02 0.17 -0.55 8.28 8.06 1wheA12 THR 69 HA 0.09 0.24 0.84 -0.75 4.39 4.81 1wheA12 THR 69 HB 0.07 0.06 0.17 -0.04 4.32 4.58 1wheA12 THR 69 HG23 0.03 0.02 0.01 -0.04 1.22 1.25 1wheA12 CYS 70 H 0.07 0.22 0.23 -0.55 8.50 8.47 1wheA12 CYS 70 HA 0.06 0.23 0.86 -0.75 4.58 4.98 1wheA12 CYS 70 HB2 0.07 -0.06 -0.17 -0.04 2.97 2.77 1wheA12 CYS 70 HB3 0.02 0.10 -0.02 -0.04 2.97 3.02 1wheA12 THR 71 H 0.00 0.39 0.38 -0.55 8.28 8.50 1wheA12 THR 71 HA 0.00 0.17 0.71 -0.75 4.39 4.52 1wheA12 THR 71 HB 0.08 0.02 -0.09 -0.04 4.32 4.28 1wheA12 THR 71 HG23 -0.10 -0.04 -0.18 -0.04 1.22 0.86 1wheA12 CYS 72 H -0.08 0.09 0.11 -0.55 8.50 8.07 1wheA12 CYS 72 HA -0.33 0.36 0.81 -0.75 4.58 4.67 1wheA12 CYS 72 HB2 -0.27 -0.02 -0.10 -0.04 2.97 2.54 1wheA12 CYS 72 HB3 -0.26 0.16 -0.07 -0.04 2.97 2.76 1wheA12 ALA 73 H 0.00 0.22 0.22 -0.55 8.40 8.29 1wheA12 ALA 73 HA -0.01 0.08 0.28 -0.75 4.34 3.93 1wheA12 ALA 73 HB3 0.08 0.02 -0.09 -0.04 1.41 1.38 1wheA12 GLU 74 H 0.17 0.19 0.15 -0.55 8.60 8.56 1wheA12 GLU 74 HA 0.08 0.15 0.62 -0.75 4.29 4.39 1wheA12 GLU 74 HB2 0.06 0.03 0.12 -0.04 2.09 2.26 1wheA12 GLU 74 HB3 0.06 -0.04 0.16 -0.04 1.99 2.13 1wheA12 GLU 74 HG2 0.02 0.01 -0.01 -0.04 2.34 2.31 1wheA12 GLU 74 HG3 0.01 0.01 -0.35 -0.04 2.34 1.97 1wheA12 GLY 75 H 0.08 0.07 -0.04 -0.55 8.43 8.01 1wheA12 GLY 75 HA2 -0.11 0.23 0.74 -0.51 4.01 4.36 1wheA12 GLY 75 HA3 -0.28 -0.10 0.40 -0.51 4.01 3.52 1wheA12 PHE 76 H 0.14 0.37 -0.57 -0.55 8.34 7.72 1wheA12 PHE 76 HA 0.03 0.27 1.08 -0.75 4.62 5.25 1wheA12 PHE 76 HB2 -0.01 -0.10 -0.11 -0.04 3.15 2.89 1wheA12 PHE 76 HB3 -0.01 0.12 -0.01 -0.04 3.06 3.12 1wheA12 PHE 76 HD2 -0.00 -0.02 -0.38 -0.04 7.28 6.84 1wheA12 PHE 76 HE2 -0.00 -0.06 -0.08 -0.04 7.38 7.19 1wheA12 PHE 76 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.22 1wheA12 GLU 77 H 0.19 0.56 0.27 -0.55 8.60 9.07 1wheA12 GLU 77 HA 0.08 0.12 0.58 -0.75 4.29 4.32 1wheA12 GLU 77 HB2 0.08 -0.07 0.10 -0.04 2.09 2.15 1wheA12 GLU 77 HB3 0.07 0.12 -0.23 -0.04 1.99 1.91 1wheA12 GLU 77 HG2 0.12 0.07 -0.12 -0.04 2.34 2.37 1wheA12 GLU 77 HG3 0.21 -0.06 -0.27 -0.04 2.34 2.17 1wheA12 GLY 78 H 0.04 0.18 0.13 -0.55 8.43 8.24 1wheA12 GLY 78 HA2 0.01 0.07 0.34 -0.51 4.01 3.93 1wheA12 GLY 78 HA3 -0.20 0.13 0.86 -0.51 4.01 4.29 1wheA12 LYS 79 H -0.10 0.16 0.14 -0.55 8.42 8.07 1wheA12 LYS 79 HA -0.03 0.12 0.41 -0.75 4.32 4.07 1wheA12 LYS 79 HB2 -0.04 -0.00 0.21 -0.04 1.87 1.99 1wheA12 LYS 79 HB3 -0.06 -0.05 0.18 -0.04 1.79 1.81 1wheA12 LYS 79 HG2 -0.01 0.00 0.07 -0.04 1.46 1.48 1wheA12 LYS 79 HG3 -0.01 0.02 0.04 -0.04 1.46 1.47 1wheA12 LYS 79 HD2 -0.01 0.03 -0.05 -0.04 1.69 1.62 1wheA12 LYS 79 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1wheA12 LYS 79 HE2 -0.01 -0.05 -0.05 -0.04 2.99 2.84 1wheA12 LYS 79 HE3 -0.01 0.05 -0.34 -0.04 2.99 2.66 1wheA12 ASN 80 H -0.15 0.06 0.00 -0.55 8.53 7.90 1wheA12 ASN 80 HA -0.05 0.25 0.53 -0.75 4.76 4.73 1wheA12 ASN 80 HB2 -0.15 -0.14 0.05 -0.04 2.88 2.60 1wheA12 ASN 80 HB3 -0.08 0.12 0.17 -0.04 2.79 2.97 1wheA12 ASN 80 HD21 -0.04 0.10 0.07 -0.04 7.03 7.12 1wheA12 ASN 80 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.69 1wheA12 CYS 81 H -0.13 0.03 -1.36 -0.55 8.50 6.49 1wheA12 CYS 81 HA -0.02 0.12 -0.26 -0.75 4.58 3.67 1wheA12 CYS 81 HB2 -0.06 0.14 -0.77 -0.04 2.97 2.23 1wheA12 CYS 81 HB3 -0.01 -0.02 0.01 -0.04 2.97 2.90 1wheA12 GLU 82 H -0.31 -0.13 -0.70 -0.55 8.60 6.92 1wheA12 GLU 82 HA -0.02 0.10 0.24 -0.75 4.29 3.86 1wheA12 GLU 82 HB2 -0.18 -0.01 0.01 -0.04 2.09 1.88 1wheA12 GLU 82 HB3 -0.55 -0.06 -0.05 -0.04 1.99 1.30 1wheA12 GLU 82 HG2 0.05 -0.02 0.01 -0.04 2.34 2.34 1wheA12 GLU 82 HG3 0.14 0.01 0.09 -0.04 2.34 2.55 1wheA12 PHE 83 H -0.18 0.06 -0.88 -0.55 8.34 6.78 1wheA12 PHE 83 HA 0.05 0.12 0.77 -0.75 4.62 4.80 1wheA12 PHE 83 HB2 0.04 0.12 0.10 -0.04 3.15 3.37 1wheA12 PHE 83 HB3 0.02 0.02 -0.07 -0.04 3.06 2.99 1wheA12 PHE 83 HD2 0.03 0.13 -0.32 -0.04 7.28 7.07 1wheA12 PHE 83 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1wheA12 PHE 83 HZ 0.02 0.01 -0.03 -0.04 7.32 7.27 1wheA12 SER 84 H 0.19 0.21 0.09 -0.55 8.46 8.40 1wheA12 SER 84 HA -0.35 0.17 0.81 -0.75 4.49 4.36 1wheA12 SER 84 HB2 -0.24 0.14 -0.03 -0.04 3.95 3.77 1wheA12 SER 84 HB3 0.19 -0.01 0.02 -0.04 3.93 4.09 1wheA12 THR 85 H -0.24 0.39 0.15 -0.55 8.28 8.03 1wheA12 THR 85 HA -0.06 0.04 0.40 -0.75 4.39 4.01 1wheA12 THR 85 HB -0.05 -0.02 -0.01 -0.04 4.32 4.20 1wheA12 THR 85 HG23 -0.03 0.01 -0.18 -0.04 1.22 0.97 1wheA12 ARG 86 H -0.25 0.09 0.01 -0.55 8.46 7.77 1wheA12 ARG 86 HA -0.09 0.28 0.69 -0.75 4.34 4.46 1wheA12 ARG 86 HB2 -0.06 0.02 0.05 -0.04 1.90 1.86 1wheA12 ARG 86 HB3 -0.07 0.03 -0.13 -0.04 1.80 1.59 1wheA12 ARG 86 HG2 -0.09 0.02 0.00 -0.04 1.67 1.56 1wheA12 ARG 86 HG3 -0.17 -0.03 0.13 -0.04 1.67 1.55 1wheA12 ARG 86 HD2 -0.05 0.04 0.02 -0.04 3.22 3.19 1wheA12 ARG 86 HD3 -0.04 0.01 -0.01 -0.04 3.22 3.14