============================================================================= 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 21.379 1.721 -4.499 -99.200 -91.000 PHE 22 1.000 6.629 -2.800 3.290 -99.200 -91.000 PHE 28 1.000 6.214 -3.417 -0.779 -99.200 -91.000 TRP 29 1.040 8.559 -4.453 -4.319 -99.200 -91.000 TRP6 29 1.020 7.356 -2.379 -4.184 -99.200 -91.000 TYR 32 0.840 3.648 -1.350 -7.227 -99.200 -91.000 HIS 41 0.900 -16.852 4.593 -7.972 -99.200 -91.000 HIS 48 0.900 -13.686 9.576 0.870 -99.200 -91.000 TYR 55 0.840 -8.691 -3.030 -2.271 -99.200 -91.000 PHE 63 1.000 -24.836 5.270 3.343 -99.200 -91.000 PHE 70 1.000 -26.143 -4.843 4.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA7 ALA 1 HA 0.01 -0.02 0.16 -0.75 4.34 3.73 1wheA7 ALA 1 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 1wheA7 ASN 2 H 0.01 0.18 0.06 -0.55 8.53 8.23 1wheA7 ASN 2 HA -0.02 0.14 0.69 -0.75 4.76 4.82 1wheA7 ASN 2 HB2 -0.02 0.09 0.06 -0.04 2.88 2.97 1wheA7 ASN 2 HB3 -0.04 -0.19 0.21 -0.04 2.79 2.74 1wheA7 ASN 2 HD21 -0.02 -0.09 0.06 -0.04 7.03 6.95 1wheA7 ASN 2 HD22 -0.01 -0.02 -0.05 -0.04 7.74 7.62 1wheA7 SER 3 H -0.07 0.09 0.16 -0.55 8.46 8.10 1wheA7 SER 3 HA -0.03 0.23 0.74 -0.75 4.49 4.67 1wheA7 SER 3 HB2 -0.15 0.09 0.12 -0.04 3.95 3.97 1wheA7 SER 3 HB3 -0.28 -0.09 0.11 -0.04 3.93 3.62 1wheA7 PHE 4 H -0.31 0.15 0.18 -0.55 8.34 7.81 1wheA7 PHE 4 HA 0.00 0.21 0.55 -0.75 4.62 4.63 1wheA7 PHE 4 HB2 0.01 0.04 0.15 -0.04 3.15 3.31 1wheA7 PHE 4 HB3 0.01 0.06 0.12 -0.04 3.06 3.21 1wheA7 PHE 4 HD2 0.01 0.04 -0.09 -0.04 7.28 7.20 1wheA7 PHE 4 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 1wheA7 PHE 4 HZ 0.02 -0.00 0.10 -0.04 7.32 7.39 1wheA7 LEU 5 H -0.57 -0.02 -0.43 -0.55 8.37 6.80 1wheA7 LEU 5 HA -0.07 0.11 0.27 -0.75 4.35 3.90 1wheA7 LEU 5 HB2 -0.27 0.02 0.08 -0.04 1.64 1.43 1wheA7 LEU 5 HB3 -0.15 0.06 0.09 -0.04 1.64 1.60 1wheA7 LEU 5 HG -0.27 -0.03 0.08 -0.04 1.64 1.38 1wheA7 LEU 5 HD13 -0.05 0.00 -0.06 -0.04 0.93 0.78 1wheA7 LEU 5 HD23 -1.49 -0.01 0.05 -0.04 0.89 -0.60 1wheA7 VAL 8 H 0.05 0.17 0.15 -0.55 8.24 8.06 1wheA7 VAL 8 HA 0.05 -0.07 0.24 -0.75 4.13 3.61 1wheA7 VAL 8 HB 0.07 -0.11 -0.08 -0.04 2.12 1.96 1wheA7 VAL 8 HG13 0.18 -0.02 -0.01 -0.04 0.97 1.07 1wheA7 VAL 8 HG23 0.03 -0.02 -0.44 -0.04 0.95 0.47 1wheA7 LYS 9 H 0.03 0.09 0.05 -0.55 8.42 8.04 1wheA7 LYS 9 HA 0.01 0.11 0.61 -0.75 4.32 4.30 1wheA7 LYS 9 HB2 0.02 -0.07 0.22 -0.04 1.87 2.00 1wheA7 LYS 9 HB3 0.01 0.08 0.16 -0.04 1.79 1.99 1wheA7 LYS 9 HG2 0.02 -0.05 0.00 -0.04 1.46 1.39 1wheA7 LYS 9 HG3 0.02 -0.01 0.06 -0.04 1.46 1.49 1wheA7 LYS 9 HD2 0.01 0.05 0.04 -0.04 1.69 1.75 1wheA7 LYS 9 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1wheA7 LYS 9 HE2 0.01 -0.02 0.02 -0.04 2.99 2.96 1wheA7 LYS 9 HE3 0.01 -0.00 0.02 -0.04 2.99 2.98 1wheA7 GLN 10 H 0.00 0.45 0.22 -0.55 8.47 8.61 1wheA7 GLN 10 HA -0.01 -0.01 0.31 -0.75 4.36 3.90 1wheA7 GLN 10 HB2 -0.01 0.02 0.14 -0.04 2.15 2.27 1wheA7 GLN 10 HB3 -0.02 -0.04 0.08 -0.04 2.02 2.00 1wheA7 GLN 10 HG2 -0.02 0.23 0.15 -0.04 2.40 2.72 1wheA7 GLN 10 HG3 -0.03 -0.02 0.08 -0.04 2.39 2.38 1wheA7 GLN 10 HE21 -0.03 0.02 0.05 -0.04 6.97 6.97 1wheA7 GLN 10 HE22 -0.04 -0.01 0.06 -0.04 7.69 7.66 1wheA7 GLY 11 H -0.02 0.15 0.13 -0.55 8.43 8.14 1wheA7 GLY 11 HA2 -0.02 -0.01 0.34 -0.51 4.01 3.82 1wheA7 GLY 11 HA3 -0.01 0.19 0.75 -0.51 4.01 4.44 1wheA7 ASN 12 H -0.00 0.22 -0.44 -0.55 8.53 7.75 1wheA7 ASN 12 HA 0.00 -0.00 0.36 -0.75 4.76 4.36 1wheA7 ASN 12 HB2 0.01 0.01 0.00 -0.04 2.88 2.86 1wheA7 ASN 12 HB3 0.01 -0.15 -0.21 -0.04 2.79 2.40 1wheA7 ASN 12 HD21 0.02 -0.08 0.02 -0.04 7.03 6.95 1wheA7 ASN 12 HD22 0.02 0.03 0.00 -0.04 7.74 7.75 1wheA7 LEU 13 H 0.00 0.07 0.14 -0.55 8.37 8.03 1wheA7 LEU 13 HA 0.02 0.27 0.33 -0.75 4.35 4.21 1wheA7 LEU 13 HB2 0.02 -0.08 0.21 -0.04 1.64 1.74 1wheA7 LEU 13 HB3 0.10 -0.00 0.15 -0.04 1.64 1.85 1wheA7 LEU 13 HG -0.09 -0.05 0.07 -0.04 1.64 1.54 1wheA7 LEU 13 HD13 -0.02 0.02 0.12 -0.04 0.93 1.00 1wheA7 LEU 13 HD23 -0.03 -0.01 0.06 -0.04 0.89 0.87 1wheA7 ARG 15 H 0.02 0.15 -0.07 -0.55 8.46 8.01 1wheA7 ARG 15 HA 0.18 0.04 0.02 -0.75 4.34 3.84 1wheA7 ARG 15 HB2 0.07 0.01 0.04 -0.04 1.90 1.98 1wheA7 ARG 15 HB3 0.10 0.04 0.06 -0.04 1.80 1.96 1wheA7 ARG 15 HG2 0.07 -0.04 0.11 -0.04 1.67 1.77 1wheA7 ARG 15 HG3 0.05 0.00 0.05 -0.04 1.67 1.74 1wheA7 ARG 15 HD2 0.13 0.01 0.02 -0.04 3.22 3.33 1wheA7 ARG 15 HD3 0.08 0.01 0.03 -0.04 3.22 3.30 1wheA7 CYS 17 H 0.10 0.28 0.06 -0.55 8.50 8.39 1wheA7 CYS 17 HA 0.20 -0.13 0.23 -0.75 4.58 4.13 1wheA7 CYS 17 HB2 0.04 -0.02 -0.08 -0.04 2.97 2.87 1wheA7 CYS 17 HB3 0.65 0.04 -0.16 -0.04 2.97 3.46 1wheA7 LEU 18 H 0.24 0.41 -0.46 -0.55 8.37 8.01 1wheA7 LEU 18 HA 0.21 0.26 0.65 -0.75 4.35 4.72 1wheA7 LEU 18 HB2 0.44 -0.09 -0.19 -0.04 1.64 1.76 1wheA7 LEU 18 HB3 0.21 0.07 0.10 -0.04 1.64 1.98 1wheA7 LEU 18 HG 0.17 0.00 -0.06 -0.04 1.64 1.72 1wheA7 LEU 18 HD13 0.26 -0.01 0.01 -0.04 0.93 1.15 1wheA7 LEU 18 HD23 0.13 0.01 0.03 -0.04 0.89 1.02 1wheA7 ALA 21 H 0.09 0.08 -0.09 -0.55 8.40 7.93 1wheA7 ALA 21 HA 0.16 0.39 0.05 -0.75 4.34 4.18 1wheA7 ALA 21 HB3 0.06 -0.02 0.08 -0.04 1.41 1.49 1wheA7 CYS 22 H 0.14 -0.06 0.08 -0.55 8.50 8.11 1wheA7 CYS 22 HA 0.26 -0.04 0.31 -0.75 4.58 4.36 1wheA7 CYS 22 HB2 0.18 -0.03 0.05 -0.04 2.97 3.13 1wheA7 CYS 22 HB3 0.14 0.04 0.13 -0.04 2.97 3.24 1wheA7 SER 23 H 0.49 -0.01 0.10 -0.55 8.46 8.50 1wheA7 SER 23 HA 0.26 0.10 0.36 -0.75 4.49 4.46 1wheA7 SER 23 HB2 0.04 0.02 0.19 -0.04 3.95 4.16 1wheA7 SER 23 HB3 -0.06 -0.10 0.23 -0.04 3.93 3.96 1wheA7 LEU 24 H 0.00 -0.04 0.09 -0.55 8.37 7.88 1wheA7 LEU 24 HA 0.02 0.11 0.13 -0.75 4.35 3.85 1wheA7 LEU 24 HB2 0.07 0.22 -0.40 -0.04 1.64 1.49 1wheA7 LEU 24 HB3 0.03 -0.06 0.05 -0.04 1.64 1.62 1wheA7 LEU 24 HG 0.09 -0.02 0.09 -0.04 1.64 1.76 1wheA7 LEU 24 HD13 0.03 -0.04 0.08 -0.04 0.93 0.95 1wheA7 LEU 24 HD23 0.18 0.03 0.11 -0.04 0.89 1.16 1wheA7 ALA 27 H -0.08 0.03 0.09 -0.55 8.40 7.89 1wheA7 ALA 27 HA -0.12 0.08 0.29 -0.75 4.34 3.83 1wheA7 ALA 27 HB3 -0.14 -0.02 -0.42 -0.04 1.41 0.79 1wheA7 ARG 28 H -0.13 0.39 2.52 -0.55 8.46 10.69 1wheA7 ARG 28 HA -0.32 0.08 0.25 -0.75 4.34 3.60 1wheA7 ARG 28 HB2 -0.09 -0.03 0.16 -0.04 1.90 1.89 1wheA7 ARG 28 HB3 -0.10 0.22 0.24 -0.04 1.80 2.11 1wheA7 ARG 28 HG2 -0.05 0.01 0.05 -0.04 1.67 1.64 1wheA7 ARG 28 HG3 -0.07 -0.06 0.02 -0.04 1.67 1.52 1wheA7 ARG 28 HD2 -0.03 0.01 0.07 -0.04 3.22 3.23 1wheA7 ARG 28 HD3 -0.03 -0.02 0.03 -0.04 3.22 3.16 1wheA7 VAL 30 H -0.09 0.39 -0.10 -0.55 8.24 7.90 1wheA7 VAL 30 HA -0.02 -0.12 0.25 -0.75 4.13 3.49 1wheA7 VAL 30 HB -0.05 0.41 0.27 -0.04 2.12 2.70 1wheA7 VAL 30 HG13 -0.02 -0.02 -0.12 -0.04 0.97 0.77 1wheA7 VAL 30 HG23 -0.06 -0.09 0.12 -0.04 0.95 0.88 1wheA7 PHE 31 H 0.05 0.14 0.44 -0.55 8.34 8.41 1wheA7 PHE 31 HA -0.20 0.15 0.63 -0.75 4.62 4.44 1wheA7 PHE 31 HB2 -0.24 0.18 -0.16 -0.04 3.15 2.89 1wheA7 PHE 31 HB3 -0.19 -0.01 0.12 -0.04 3.06 2.94 1wheA7 PHE 31 HD2 -0.33 0.24 -0.02 -0.04 7.28 7.13 1wheA7 PHE 31 HE2 -0.58 -0.07 -0.18 -0.04 7.38 6.51 1wheA7 PHE 31 HZ -1.31 -0.00 -0.13 -0.04 7.32 5.84 1wheA7 ASP 33 H -0.09 0.11 0.11 -0.55 8.40 7.98 1wheA7 ASP 33 HA -0.04 -0.07 0.35 -0.75 4.63 4.11 1wheA7 ASP 33 HB2 -0.19 0.00 -0.19 -0.04 2.71 2.29 1wheA7 ASP 33 HB3 -0.06 -0.14 -0.06 -0.04 2.70 2.39 1wheA7 ALA 34 H 0.00 0.16 0.08 -0.55 8.40 8.10 1wheA7 ALA 34 HA 0.04 0.20 0.49 -0.75 4.34 4.31 1wheA7 ALA 34 HB3 0.02 0.04 0.13 -0.04 1.41 1.56 1wheA7 GLN 36 H 0.05 0.08 -0.18 -0.55 8.47 7.87 1wheA7 GLN 36 HA 0.16 -0.03 0.31 -0.75 4.36 4.04 1wheA7 GLN 36 HB2 -0.04 -0.09 -0.12 -0.04 2.15 1.86 1wheA7 GLN 36 HB3 0.18 0.09 -0.25 -0.04 2.02 1.99 1wheA7 GLN 36 HG2 -0.78 0.02 -0.14 -0.04 2.40 1.47 1wheA7 GLN 36 HG3 0.32 -0.02 -0.14 -0.04 2.39 2.51 1wheA7 GLN 36 HE21 -0.11 0.00 -0.03 -0.04 6.97 6.79 1wheA7 GLN 36 HE22 -0.32 0.01 -0.06 -0.04 7.69 7.29 1wheA7 THR 37 H 0.21 0.38 -0.29 -0.55 8.28 8.03 1wheA7 THR 37 HA 0.26 -0.05 0.28 -0.75 4.39 4.13 1wheA7 THR 37 HB 0.07 -0.06 0.13 -0.04 4.32 4.42 1wheA7 THR 37 HG23 0.09 0.03 0.19 -0.04 1.22 1.48 1wheA7 ASP 38 H 0.16 0.12 -0.83 -0.55 8.40 7.30 1wheA7 ASP 38 HA 0.13 0.04 0.35 -0.75 4.63 4.40 1wheA7 ASP 38 HB2 0.10 0.00 -0.12 -0.04 2.71 2.65 1wheA7 ASP 38 HB3 0.09 0.03 0.01 -0.04 2.70 2.79 1wheA7 PHE 40 H 0.36 0.27 0.05 -0.55 8.34 8.46 1wheA7 PHE 40 HA 0.25 0.27 0.34 -0.75 4.62 4.73 1wheA7 PHE 40 HB2 0.39 -0.10 -0.08 -0.04 3.15 3.32 1wheA7 PHE 40 HB3 0.27 0.23 -0.41 -0.04 3.06 3.12 1wheA7 PHE 40 HD2 0.04 0.02 -0.12 -0.04 7.28 7.17 1wheA7 PHE 40 HE2 -0.94 -0.04 -0.16 -0.04 7.38 6.20 1wheA7 PHE 40 HZ -2.44 -0.05 -0.24 -0.04 7.32 4.55 1wheA7 TRP 41 H 0.25 0.19 -0.34 -0.55 7.97 7.51 1wheA7 TRP 41 HA -0.65 0.02 0.56 -0.75 4.62 3.80 1wheA7 TRP 41 HB2 -0.22 0.12 0.17 -0.04 3.23 3.25 1wheA7 TRP 41 HB3 -0.16 -0.16 0.20 -0.04 3.23 3.08 1wheA7 TRP 41 HD1 -0.08 -0.01 0.01 -0.04 7.22 7.11 1wheA7 TRP 41 HE1 -0.04 0.08 -0.08 -0.04 10.20 10.12 1wheA7 TRP 41 HE3 -2.14 0.08 -0.63 -0.04 7.59 4.86 1wheA7 TRP 41 HZ2 -0.03 -0.00 -0.51 -0.04 7.44 6.85 1wheA7 TRP 41 HZ3 -0.71 -0.03 -0.15 -0.04 7.13 6.20 1wheA7 TRP 41 HH2 -0.20 -0.06 -0.24 -0.04 7.19 6.65 1wheA7 SER 42 H 0.23 0.12 0.17 -0.55 8.46 8.44 1wheA7 SER 42 HA 0.07 -0.09 0.39 -0.75 4.49 4.11 1wheA7 SER 42 HB2 0.09 -0.08 0.13 -0.04 3.95 4.05 1wheA7 SER 42 HB3 0.09 0.19 -0.27 -0.04 3.93 3.90 1wheA7 LYS 43 H -0.06 0.01 -0.08 -0.55 8.42 7.74 1wheA7 LYS 43 HA -0.14 -0.02 0.25 -0.75 4.32 3.66 1wheA7 LYS 43 HB2 -0.04 -0.10 -0.19 -0.04 1.87 1.50 1wheA7 LYS 43 HB3 -0.05 0.24 0.24 -0.04 1.79 2.17 1wheA7 LYS 43 HG2 -0.10 0.01 0.08 -0.04 1.46 1.40 1wheA7 LYS 43 HG3 -0.09 -0.03 0.02 -0.04 1.46 1.32 1wheA7 LYS 43 HD2 -0.05 -0.02 0.00 -0.04 1.69 1.58 1wheA7 LYS 43 HD3 -0.04 -0.03 -0.01 -0.04 1.68 1.56 1wheA7 LYS 43 HE2 -0.03 0.04 0.02 -0.04 2.99 2.98 1wheA7 LYS 43 HE3 -0.06 0.01 0.05 -0.04 2.99 2.95 1wheA7 TYR 44 H -0.37 -0.11 -0.29 -0.55 8.29 6.97 1wheA7 TYR 44 HA -0.31 0.19 0.35 -0.75 4.56 4.04 1wheA7 TYR 44 HB2 -1.52 0.01 0.11 -0.04 3.06 1.62 1wheA7 TYR 44 HB3 -1.08 -0.05 0.11 -0.04 2.98 1.92 1wheA7 TYR 44 HD2 -0.47 0.05 -0.01 -0.04 7.15 6.67 1wheA7 TYR 44 HE2 -0.07 -0.07 -0.04 -0.04 6.85 6.64 1wheA7 LYS 45 H -0.12 0.27 0.43 -0.55 8.42 8.44 1wheA7 LYS 45 HA -0.39 0.10 0.85 -0.75 4.32 4.13 1wheA7 LYS 45 HB2 -0.16 -0.09 0.12 -0.04 1.87 1.69 1wheA7 LYS 45 HB3 -0.12 0.25 0.25 -0.04 1.79 2.12 1wheA7 LYS 45 HG2 -0.07 -0.06 0.04 -0.04 1.46 1.34 1wheA7 LYS 45 HG3 -0.09 0.28 -0.25 -0.04 1.46 1.36 1wheA7 LYS 45 HD2 -0.08 -0.06 0.05 -0.04 1.69 1.56 1wheA7 LYS 45 HD3 -0.15 -0.03 0.22 -0.04 1.68 1.68 1wheA7 LYS 45 HE2 -0.11 0.00 0.06 -0.04 2.99 2.90 1wheA7 LYS 45 HE3 -0.08 0.00 0.04 -0.04 2.99 2.92 1wheA7 ASP 46 H -0.08 0.04 -0.01 -0.55 8.40 7.81 1wheA7 ASP 46 HA 0.14 -0.07 0.34 -0.75 4.63 4.29 1wheA7 ASP 46 HB2 0.00 -0.09 0.06 -0.04 2.71 2.64 1wheA7 ASP 46 HB3 -0.23 0.15 -0.52 -0.04 2.70 2.06 1wheA7 GLY 47 H 0.08 0.01 0.07 -0.55 8.43 8.05 1wheA7 GLY 47 HA2 0.04 0.31 0.83 -0.51 4.01 4.68 1wheA7 GLY 47 HA3 0.12 0.13 0.34 -0.51 4.01 4.10 1wheA7 ASP 48 H -0.02 0.20 -0.16 -0.55 8.40 7.87 1wheA7 ASP 48 HA -0.08 0.04 0.21 -0.75 4.63 4.04 1wheA7 ASP 48 HB2 -0.05 0.14 -0.45 -0.04 2.71 2.32 1wheA7 ASP 48 HB3 -0.10 -0.06 0.14 -0.04 2.70 2.64 1wheA7 GLN 49 H -0.09 -0.15 -0.85 -0.55 8.47 6.84 1wheA7 GLN 49 HA -1.76 0.11 0.22 -0.75 4.36 2.18 1wheA7 GLN 49 HB2 -0.08 -0.03 -0.12 -0.04 2.15 1.89 1wheA7 GLN 49 HB3 -0.06 0.07 0.04 -0.04 2.02 2.03 1wheA7 GLN 49 HG2 0.39 0.14 -0.40 -0.04 2.40 2.49 1wheA7 GLN 49 HG3 0.20 0.11 -0.18 -0.04 2.39 2.48 1wheA7 GLN 49 HE21 -0.02 -0.02 -0.12 -0.04 6.97 6.77 1wheA7 GLN 49 HE22 0.08 0.05 -0.06 -0.04 7.69 7.72 1wheA7 CYS 50 H -0.20 -0.11 -1.08 -0.55 8.50 6.57 1wheA7 CYS 50 HA -0.20 0.15 0.78 -0.75 4.58 4.55 1wheA7 CYS 50 HB2 -0.08 0.18 -0.23 -0.04 2.97 2.80 1wheA7 CYS 50 HB3 -0.07 -0.05 0.06 -0.04 2.97 2.86 1wheA7 GLU 51 H -0.18 0.33 -0.02 -0.55 8.60 8.18 1wheA7 GLU 51 HA -0.11 0.10 0.53 -0.75 4.29 4.06 1wheA7 GLU 51 HB2 -0.12 0.08 0.15 -0.04 2.09 2.15 1wheA7 GLU 51 HB3 -0.12 0.00 0.23 -0.04 1.99 2.06 1wheA7 GLU 51 HG2 -0.08 0.01 0.07 -0.04 2.34 2.29 1wheA7 GLU 51 HG3 -0.09 -0.08 0.04 -0.04 2.34 2.17 1wheA7 GLY 52 H -0.14 0.38 -0.88 -0.55 8.43 7.25 1wheA7 GLY 52 HA2 -0.15 0.01 0.30 -0.51 4.01 3.66 1wheA7 GLY 52 HA3 -0.49 0.22 0.81 -0.51 4.01 4.04 1wheA7 HIS 53 H -0.31 0.07 -0.58 -0.55 8.41 7.05 1wheA7 HIS 53 HA -0.02 -0.02 0.25 -0.75 4.63 4.10 1wheA7 HIS 53 HB2 -0.03 0.05 0.07 -0.04 3.26 3.32 1wheA7 HIS 53 HB3 -0.02 0.19 0.40 -0.04 3.20 3.73 1wheA7 HIS 53 HD2 -0.02 0.01 -0.07 -0.04 6.97 6.84 1wheA7 HIS 53 HE1 -0.02 -0.02 -0.06 -0.04 7.75 7.61 1wheA7 PRO 54 HA 0.02 0.07 0.31 -0.51 4.44 4.33 1wheA7 PRO 54 HB2 0.09 0.03 -0.08 -0.04 2.28 2.28 1wheA7 PRO 54 HB3 0.00 0.02 0.07 -0.04 2.02 2.07 1wheA7 PRO 54 HG2 -0.09 0.20 0.13 -0.04 2.03 2.23 1wheA7 PRO 54 HG3 -0.22 0.02 0.03 -0.04 2.03 1.82 1wheA7 PRO 54 HD2 -0.01 0.14 0.16 -0.04 3.68 3.93 1wheA7 PRO 54 HD3 -0.10 -0.16 0.09 -0.04 3.65 3.43 1wheA7 CYS 55 H 0.07 -0.01 -0.64 -0.55 8.50 7.37 1wheA7 CYS 55 HA 0.03 0.05 0.51 -0.75 4.58 4.40 1wheA7 CYS 55 HB2 0.00 0.02 -0.30 -0.04 2.97 2.65 1wheA7 CYS 55 HB3 0.01 -0.01 -0.09 -0.04 2.97 2.84 1wheA7 LEU 56 H -0.02 0.21 0.10 -0.55 8.37 8.11 1wheA7 LEU 56 HA -0.04 0.12 0.51 -0.75 4.35 4.17 1wheA7 LEU 56 HB2 -0.04 0.28 -0.09 -0.04 1.64 1.75 1wheA7 LEU 56 HB3 -0.02 -0.12 0.07 -0.04 1.64 1.53 1wheA7 LEU 56 HG -0.02 0.02 0.13 -0.04 1.64 1.73 1wheA7 LEU 56 HD13 -0.02 -0.04 0.00 -0.04 0.93 0.83 1wheA7 LEU 56 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 1wheA7 ASN 57 H -0.09 0.14 0.11 -0.55 8.53 8.15 1wheA7 ASN 57 HA -0.22 0.02 0.29 -0.75 4.76 4.10 1wheA7 ASN 57 HB2 -1.05 -0.08 0.21 -0.04 2.88 1.92 1wheA7 ASN 57 HB3 -0.83 -0.02 0.07 -0.04 2.79 1.97 1wheA7 ASN 57 HD21 0.06 -0.06 -0.09 -0.04 7.03 6.90 1wheA7 ASN 57 HD22 0.06 -0.01 -0.46 -0.04 7.74 7.29 1wheA7 GLN 58 H -0.20 0.09 -0.30 -0.55 8.47 7.52 1wheA7 GLN 58 HA -0.22 0.03 0.28 -0.75 4.36 3.70 1wheA7 GLN 58 HB2 -0.22 -0.14 -0.73 -0.04 2.15 1.02 1wheA7 GLN 58 HB3 -0.24 0.02 0.21 -0.04 2.02 1.97 1wheA7 GLN 58 HG2 -0.13 -0.05 0.02 -0.04 2.40 2.19 1wheA7 GLN 58 HG3 -0.17 0.05 0.12 -0.04 2.39 2.35 1wheA7 GLN 58 HE21 -0.17 0.03 0.03 -0.04 6.97 6.82 1wheA7 GLN 58 HE22 -0.20 -0.02 0.00 -0.04 7.69 7.43 1wheA7 GLY 59 H -0.20 0.28 -0.77 -0.55 8.43 7.20 1wheA7 GLY 59 HA2 -0.18 -0.07 0.27 -0.51 4.01 3.52 1wheA7 GLY 59 HA3 -0.10 0.08 0.31 -0.51 4.01 3.80 1wheA7 HIS 60 H 0.04 0.29 0.27 -0.55 8.41 8.47 1wheA7 HIS 60 HA 0.00 0.24 0.89 -0.75 4.63 5.01 1wheA7 HIS 60 HB2 0.00 -0.03 0.05 -0.04 3.26 3.24 1wheA7 HIS 60 HB3 0.01 -0.02 -0.14 -0.04 3.20 3.01 1wheA7 HIS 60 HD2 0.01 -0.01 0.09 -0.04 6.97 7.01 1wheA7 HIS 60 HE1 -0.00 -0.03 -0.03 -0.04 7.75 7.64 1wheA7 CYS 61 H 0.18 0.20 0.09 -0.55 8.50 8.42 1wheA7 CYS 61 HA 0.09 0.18 0.96 -0.75 4.58 5.05 1wheA7 CYS 61 HB2 -0.01 0.19 0.10 -0.04 2.97 3.21 1wheA7 CYS 61 HB3 0.05 -0.11 0.03 -0.04 2.97 2.90 1wheA7 LYS 62 H 0.10 0.46 0.06 -0.55 8.42 8.48 1wheA7 LYS 62 HA 0.03 0.16 0.40 -0.75 4.32 4.15 1wheA7 LYS 62 HB2 0.09 -0.27 0.13 -0.04 1.87 1.78 1wheA7 LYS 62 HB3 0.05 0.04 0.06 -0.04 1.79 1.90 1wheA7 LYS 62 HG2 0.07 0.06 -0.28 -0.04 1.46 1.27 1wheA7 LYS 62 HG3 0.05 -0.01 -0.17 -0.04 1.46 1.29 1wheA7 LYS 62 HD2 0.02 0.01 -0.09 -0.04 1.69 1.58 1wheA7 LYS 62 HD3 0.01 0.04 -0.20 -0.04 1.68 1.48 1wheA7 LYS 62 HE2 0.02 0.00 -0.19 -0.04 2.99 2.78 1wheA7 LYS 62 HE3 0.07 0.01 -0.27 -0.04 2.99 2.76 1wheA7 GLY 64 H 0.19 0.18 -0.05 -0.55 8.43 8.20 1wheA7 GLY 64 HA2 0.12 -0.14 0.26 -0.51 4.01 3.73 1wheA7 GLY 64 HA3 0.11 -0.02 0.22 -0.51 4.01 3.81 1wheA7 ILE 65 H 0.18 0.09 0.06 -0.55 8.25 8.03 1wheA7 ILE 65 HA 0.24 -0.11 0.35 -0.75 4.18 3.90 1wheA7 ILE 65 HB 0.39 -0.04 0.09 -0.04 1.89 2.29 1wheA7 ILE 65 HG12 -0.20 0.05 0.01 -0.04 1.49 1.32 1wheA7 ILE 65 HG13 0.19 -0.05 0.10 -0.04 1.21 1.41 1wheA7 ILE 65 HG23 0.01 0.03 -0.02 -0.04 0.93 0.91 1wheA7 ILE 65 HD13 0.21 -0.01 0.02 -0.04 0.88 1.06 1wheA7 GLY 66 H 0.22 -0.10 0.02 -0.55 8.43 8.02 1wheA7 GLY 66 HA2 0.17 -0.02 0.34 -0.51 4.01 3.99 1wheA7 GLY 66 HA3 0.19 0.20 0.96 -0.51 4.01 4.85 1wheA7 ASP 67 H 0.14 0.36 0.04 -0.55 8.40 8.40 1wheA7 ASP 67 HA -0.03 0.19 0.94 -0.75 4.63 4.97 1wheA7 ASP 67 HB2 -0.02 -0.02 -0.02 -0.04 2.71 2.61 1wheA7 ASP 67 HB3 -0.14 0.01 0.12 -0.04 2.70 2.65 1wheA7 TYR 68 H -0.69 0.25 0.18 -0.55 8.29 7.47 1wheA7 TYR 68 HA 0.03 0.08 0.33 -0.75 4.56 4.25 1wheA7 TYR 68 HB2 0.03 0.31 0.02 -0.04 3.06 3.37 1wheA7 TYR 68 HB3 0.04 -0.11 -0.27 -0.04 2.98 2.60 1wheA7 TYR 68 HD2 0.03 0.01 -0.31 -0.04 7.15 6.85 1wheA7 TYR 68 HE2 0.02 0.02 -0.04 -0.04 6.85 6.82 1wheA7 THR 69 H 0.18 0.04 0.11 -0.55 8.28 8.06 1wheA7 THR 69 HA 0.02 0.24 0.94 -0.75 4.39 4.83 1wheA7 THR 69 HB 0.04 0.07 0.09 -0.04 4.32 4.48 1wheA7 THR 69 HG23 -0.00 0.02 -0.03 -0.04 1.22 1.16 1wheA7 CYS 70 H 0.05 0.23 0.22 -0.55 8.50 8.46 1wheA7 CYS 70 HA 0.09 0.27 0.95 -0.75 4.58 5.14 1wheA7 CYS 70 HB2 0.06 -0.02 -0.04 -0.04 2.97 2.93 1wheA7 CYS 70 HB3 0.04 0.01 -0.09 -0.04 2.97 2.89 1wheA7 THR 71 H 0.06 0.43 0.27 -0.55 8.28 8.49 1wheA7 THR 71 HA 0.04 0.17 0.97 -0.75 4.39 4.82 1wheA7 THR 71 HB 0.10 -0.03 0.04 -0.04 4.32 4.39 1wheA7 THR 71 HG23 0.07 0.03 -0.19 -0.04 1.22 1.09 1wheA7 CYS 72 H 0.04 0.16 0.12 -0.55 8.50 8.27 1wheA7 CYS 72 HA -0.05 0.12 0.62 -0.75 4.58 4.52 1wheA7 CYS 72 HB2 0.14 0.34 -0.15 -0.04 2.97 3.26 1wheA7 CYS 72 HB3 0.17 -0.05 -0.12 -0.04 2.97 2.92 1wheA7 ALA 73 H -0.26 0.15 0.07 -0.55 8.40 7.81 1wheA7 ALA 73 HA -0.01 0.08 0.26 -0.75 4.34 3.92 1wheA7 ALA 73 HB3 -0.12 0.00 0.07 -0.04 1.41 1.32 1wheA7 GLU 74 H 0.13 0.12 0.14 -0.55 8.60 8.43 1wheA7 GLU 74 HA 0.08 0.13 0.46 -0.75 4.29 4.21 1wheA7 GLU 74 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 1wheA7 GLU 74 HB3 0.09 -0.08 0.14 -0.04 1.99 2.10 1wheA7 GLU 74 HG2 0.04 -0.01 -0.01 -0.04 2.34 2.32 1wheA7 GLU 74 HG3 0.04 0.00 -0.31 -0.04 2.34 2.03 1wheA7 GLY 75 H 0.21 0.04 -0.20 -0.55 8.43 7.94 1wheA7 GLY 75 HA2 -0.04 0.22 0.70 -0.51 4.01 4.38 1wheA7 GLY 75 HA3 -0.15 -0.08 0.35 -0.51 4.01 3.62 1wheA7 PHE 76 H 0.19 0.58 -0.63 -0.55 8.34 7.93 1wheA7 PHE 76 HA 0.04 0.16 1.05 -0.75 4.62 5.12 1wheA7 PHE 76 HB2 0.01 -0.01 -0.14 -0.04 3.15 2.96 1wheA7 PHE 76 HB3 0.01 0.11 0.04 -0.04 3.06 3.17 1wheA7 PHE 76 HD2 0.01 0.00 -0.33 -0.04 7.28 6.92 1wheA7 PHE 76 HE2 0.01 -0.03 -0.05 -0.04 7.38 7.26 1wheA7 PHE 76 HZ -0.00 -0.01 -0.02 -0.04 7.32 7.25 1wheA7 GLU 77 H 0.18 0.65 0.31 -0.55 8.60 9.19 1wheA7 GLU 77 HA 0.08 0.15 0.58 -0.75 4.29 4.35 1wheA7 GLU 77 HB2 0.07 -0.09 0.17 -0.04 2.09 2.20 1wheA7 GLU 77 HB3 0.07 0.15 -0.25 -0.04 1.99 1.92 1wheA7 GLU 77 HG2 0.10 0.00 -0.17 -0.04 2.34 2.23 1wheA7 GLU 77 HG3 0.20 -0.05 -0.37 -0.04 2.34 2.08 1wheA7 GLY 78 H 0.05 0.19 0.16 -0.55 8.43 8.28 1wheA7 GLY 78 HA2 0.02 0.08 0.34 -0.51 4.01 3.94 1wheA7 GLY 78 HA3 -0.26 0.09 0.82 -0.51 4.01 4.15 1wheA7 LYS 79 H -0.17 0.15 0.15 -0.55 8.42 7.98 1wheA7 LYS 79 HA -0.04 0.16 0.48 -0.75 4.32 4.16 1wheA7 LYS 79 HB2 -0.07 -0.00 0.21 -0.04 1.87 1.97 1wheA7 LYS 79 HB3 -0.08 -0.04 0.17 -0.04 1.79 1.80 1wheA7 LYS 79 HG2 -0.02 0.01 0.07 -0.04 1.46 1.48 1wheA7 LYS 79 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 1wheA7 LYS 79 HD2 -0.03 0.02 -0.20 -0.04 1.69 1.44 1wheA7 LYS 79 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1wheA7 LYS 79 HE2 -0.02 0.00 -0.00 -0.04 2.99 2.93 1wheA7 LYS 79 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.88 1wheA7 ASN 80 H -0.16 0.08 0.05 -0.55 8.53 7.95 1wheA7 ASN 80 HA -0.04 0.23 0.51 -0.75 4.76 4.72 1wheA7 ASN 80 HB2 -0.12 -0.09 0.09 -0.04 2.88 2.72 1wheA7 ASN 80 HB3 -0.04 0.06 0.18 -0.04 2.79 2.95 1wheA7 ASN 80 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 1wheA7 ASN 80 HD22 -0.01 0.04 0.01 -0.04 7.74 7.74 1wheA7 CYS 81 H -0.12 0.10 -1.37 -0.55 8.50 6.56 1wheA7 CYS 81 HA 0.00 0.19 -0.09 -0.75 4.58 3.93 1wheA7 CYS 81 HB2 -0.03 0.24 -0.18 -0.04 2.97 2.96 1wheA7 CYS 81 HB3 0.05 -0.08 -0.02 -0.04 2.97 2.88 1wheA7 GLU 82 H -0.26 -0.15 -0.81 -0.55 8.60 6.83 1wheA7 GLU 82 HA 0.02 0.07 0.25 -0.75 4.29 3.87 1wheA7 GLU 82 HB2 0.02 0.04 -0.01 -0.04 2.09 2.11 1wheA7 GLU 82 HB3 -0.08 0.04 0.04 -0.04 1.99 1.94 1wheA7 GLU 82 HG2 -0.41 -0.18 -0.02 -0.04 2.34 1.69 1wheA7 GLU 82 HG3 -1.44 0.00 -0.06 -0.04 2.34 0.80 1wheA7 PHE 83 H -0.17 0.08 -0.76 -0.55 8.34 6.94 1wheA7 PHE 83 HA 0.04 0.12 0.74 -0.75 4.62 4.77 1wheA7 PHE 83 HB2 0.03 0.07 -0.01 -0.04 3.15 3.20 1wheA7 PHE 83 HB3 0.00 0.04 -0.11 -0.04 3.06 2.96 1wheA7 PHE 83 HD2 0.03 0.12 -0.36 -0.04 7.28 7.02 1wheA7 PHE 83 HE2 0.02 0.02 -0.06 -0.04 7.38 7.33 1wheA7 PHE 83 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 1wheA7 SER 84 H 0.15 0.22 0.10 -0.55 8.46 8.38 1wheA7 SER 84 HA -0.63 0.17 0.85 -0.75 4.49 4.12 1wheA7 SER 84 HB2 -0.53 -0.05 0.04 -0.04 3.95 3.38 1wheA7 SER 84 HB3 0.17 0.01 0.04 -0.04 3.93 4.11 1wheA7 THR 85 H -0.27 0.30 0.07 -0.55 8.28 7.83 1wheA7 THR 85 HA -0.08 -0.00 0.27 -0.75 4.39 3.83 1wheA7 THR 85 HB -0.06 -0.01 -0.02 -0.04 4.32 4.19 1wheA7 THR 85 HG23 -0.05 0.00 -0.23 -0.04 1.22 0.90 1wheA7 ARG 86 H -0.28 0.12 -0.13 -0.55 8.46 7.61 1wheA7 ARG 86 HA -0.09 0.08 0.23 -0.75 4.34 3.81 1wheA7 ARG 86 HB2 -0.20 0.01 0.05 -0.04 1.90 1.72 1wheA7 ARG 86 HB3 -0.07 0.02 0.05 -0.04 1.80 1.75 1wheA7 ARG 86 HG2 -0.06 0.03 -0.00 -0.04 1.67 1.60 1wheA7 ARG 86 HG3 -0.11 -0.05 0.03 -0.04 1.67 1.50 1wheA7 ARG 86 HD2 -0.04 -0.08 0.02 -0.04 3.22 3.09 1wheA7 ARG 86 HD3 -0.03 0.02 0.02 -0.04 3.22 3.19