============================================================================= 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 15.728 -0.312 -7.829 -99.200 -91.000 PHE 22 1.000 9.171 -1.367 6.058 -99.200 -91.000 PHE 28 1.000 6.914 -2.491 2.701 -99.200 -91.000 TRP 29 1.040 8.794 -4.296 -0.792 -99.200 -91.000 TRP6 29 1.020 7.201 -2.515 -1.017 -99.200 -91.000 TYR 32 0.840 3.262 -2.927 -3.629 -99.200 -91.000 HIS 41 0.900 -12.141 7.105 -4.263 -99.200 -91.000 HIS 48 0.900 -12.846 8.602 4.672 -99.200 -91.000 TYR 55 0.840 -8.113 -2.127 -0.341 -99.200 -91.000 PHE 63 1.000 -23.999 5.947 -2.004 -99.200 -91.000 PHE 70 1.000 -24.245 -2.852 -7.556 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wheA2 ALA 1 HA -0.03 -0.03 0.14 -0.75 4.34 3.67 1wheA2 ALA 1 HB3 0.02 -0.03 0.04 -0.04 1.41 1.41 1wheA2 ASN 2 H -0.12 0.23 0.12 -0.55 8.53 8.21 1wheA2 ASN 2 HA -0.63 0.03 0.29 -0.75 4.76 3.70 1wheA2 ASN 2 HB2 -0.18 -0.15 0.10 -0.04 2.88 2.61 1wheA2 ASN 2 HB3 -0.18 0.21 0.33 -0.04 2.79 3.11 1wheA2 ASN 2 HD21 -0.05 -0.06 -0.18 -0.04 7.03 6.70 1wheA2 ASN 2 HD22 -0.08 0.09 -0.11 -0.04 7.74 7.60 1wheA2 SER 3 H -0.34 0.16 0.09 -0.55 8.46 7.82 1wheA2 SER 3 HA -0.04 0.11 0.37 -0.75 4.49 4.18 1wheA2 SER 3 HB2 0.00 -0.04 0.21 -0.04 3.95 4.08 1wheA2 SER 3 HB3 -0.05 -0.03 -0.03 -0.04 3.93 3.78 1wheA2 PHE 4 H -0.79 -0.08 -0.79 -0.55 8.34 6.13 1wheA2 PHE 4 HA 0.02 0.08 0.41 -0.75 4.62 4.38 1wheA2 PHE 4 HB2 0.03 0.04 0.02 -0.04 3.15 3.20 1wheA2 PHE 4 HB3 0.03 -0.00 0.02 -0.04 3.06 3.06 1wheA2 PHE 4 HD2 0.04 0.03 -0.15 -0.04 7.28 7.15 1wheA2 PHE 4 HE2 0.07 0.00 -0.24 -0.04 7.38 7.17 1wheA2 PHE 4 HZ 0.09 -0.04 -0.15 -0.04 7.32 7.18 1wheA2 LEU 5 H 0.15 0.37 0.31 -0.55 8.37 8.66 1wheA2 LEU 5 HA 0.14 0.08 0.44 -0.75 4.35 4.25 1wheA2 LEU 5 HB2 0.06 0.00 0.15 -0.04 1.64 1.82 1wheA2 LEU 5 HB3 0.07 -0.06 0.11 -0.04 1.64 1.71 1wheA2 LEU 5 HG 0.11 0.14 0.01 -0.04 1.64 1.86 1wheA2 LEU 5 HD13 0.05 0.03 0.18 -0.04 0.93 1.15 1wheA2 LEU 5 HD23 0.05 -0.04 0.03 -0.04 0.89 0.89 1wheA2 VAL 8 H -0.04 0.08 0.14 -0.55 8.24 7.87 1wheA2 VAL 8 HA -0.13 0.02 0.27 -0.75 4.13 3.53 1wheA2 VAL 8 HB -0.01 -0.11 0.09 -0.04 2.12 2.05 1wheA2 VAL 8 HG13 -0.02 0.08 0.09 -0.04 0.97 1.08 1wheA2 VAL 8 HG23 0.02 -0.05 0.15 -0.04 0.95 1.03 1wheA2 LYS 9 H -0.03 0.21 0.11 -0.55 8.42 8.15 1wheA2 LYS 9 HA -0.02 0.12 0.52 -0.75 4.32 4.18 1wheA2 LYS 9 HB2 -0.02 -0.04 0.08 -0.04 1.87 1.85 1wheA2 LYS 9 HB3 -0.01 0.09 0.05 -0.04 1.79 1.88 1wheA2 LYS 9 HG2 -0.01 -0.00 0.04 -0.04 1.46 1.43 1wheA2 LYS 9 HG3 -0.02 0.04 0.04 -0.04 1.46 1.47 1wheA2 LYS 9 HD2 -0.04 -0.02 -0.01 -0.04 1.69 1.59 1wheA2 LYS 9 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.62 1wheA2 LYS 9 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 1wheA2 LYS 9 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1wheA2 GLN 10 H -0.01 -0.08 -0.53 -0.55 8.47 7.31 1wheA2 GLN 10 HA 0.00 -0.14 0.31 -0.75 4.36 3.79 1wheA2 GLN 10 HB2 -0.00 0.03 -0.31 -0.04 2.15 1.83 1wheA2 GLN 10 HB3 -0.01 0.16 0.27 -0.04 2.02 2.40 1wheA2 GLN 10 HG2 0.00 -0.09 0.01 -0.04 2.40 2.28 1wheA2 GLN 10 HG3 0.00 -0.01 -0.02 -0.04 2.39 2.32 1wheA2 GLN 10 HE21 -0.00 -0.06 -0.10 -0.04 6.97 6.77 1wheA2 GLN 10 HE22 -0.00 -0.01 -0.05 -0.04 7.69 7.58 1wheA2 GLY 11 H 0.00 -0.03 -0.02 -0.55 8.43 7.84 1wheA2 GLY 11 HA2 -0.01 -0.06 0.39 -0.51 4.01 3.81 1wheA2 GLY 11 HA3 -0.01 0.27 0.80 -0.51 4.01 4.56 1wheA2 ASN 12 H -0.03 0.24 0.14 -0.55 8.53 8.34 1wheA2 ASN 12 HA -0.04 0.10 0.29 -0.75 4.76 4.36 1wheA2 ASN 12 HB2 -0.02 -0.16 0.09 -0.04 2.88 2.75 1wheA2 ASN 12 HB3 -0.01 0.30 -0.15 -0.04 2.79 2.89 1wheA2 ASN 12 HD21 0.00 -0.06 -0.48 -0.04 7.03 6.46 1wheA2 ASN 12 HD22 0.01 -0.06 -0.09 -0.04 7.74 7.56 1wheA2 LEU 13 H -0.07 0.07 0.00 -0.55 8.37 7.83 1wheA2 LEU 13 HA -0.25 0.37 0.43 -0.75 4.35 4.15 1wheA2 LEU 13 HB2 -0.19 0.22 -0.13 -0.04 1.64 1.50 1wheA2 LEU 13 HB3 -0.19 -0.10 0.02 -0.04 1.64 1.33 1wheA2 LEU 13 HG -0.54 -0.08 0.07 -0.04 1.64 1.06 1wheA2 LEU 13 HD13 -0.69 0.05 0.16 -0.04 0.93 0.40 1wheA2 LEU 13 HD23 -0.24 -0.00 0.02 -0.04 0.89 0.63 1wheA2 ARG 15 H -0.05 0.20 0.03 -0.55 8.46 8.08 1wheA2 ARG 15 HA 0.10 0.02 0.08 -0.75 4.34 3.78 1wheA2 ARG 15 HB2 -0.00 0.02 0.08 -0.04 1.90 1.95 1wheA2 ARG 15 HB3 0.03 0.04 0.07 -0.04 1.80 1.90 1wheA2 ARG 15 HG2 0.03 0.06 0.04 -0.04 1.67 1.76 1wheA2 ARG 15 HG3 0.06 -0.04 0.04 -0.04 1.67 1.69 1wheA2 ARG 15 HD2 0.00 0.01 0.02 -0.04 3.22 3.21 1wheA2 ARG 15 HD3 -0.03 -0.04 0.05 -0.04 3.22 3.15 1wheA2 CYS 17 H 0.10 0.19 -0.02 -0.55 8.50 8.22 1wheA2 CYS 17 HA 0.18 -0.13 0.30 -0.75 4.58 4.17 1wheA2 CYS 17 HB2 -0.08 0.11 0.11 -0.04 2.97 3.07 1wheA2 CYS 17 HB3 -0.36 0.06 -0.08 -0.04 2.97 2.56 1wheA2 LEU 18 H 0.24 0.26 -0.80 -0.55 8.37 7.52 1wheA2 LEU 18 HA 0.34 0.23 0.58 -0.75 4.35 4.75 1wheA2 LEU 18 HB2 0.23 0.04 0.07 -0.04 1.64 1.93 1wheA2 LEU 18 HB3 0.03 0.00 -0.04 -0.04 1.64 1.59 1wheA2 LEU 18 HG 0.20 -0.19 -0.26 -0.04 1.64 1.35 1wheA2 LEU 18 HD13 0.13 -0.02 0.14 -0.04 0.93 1.13 1wheA2 LEU 18 HD23 0.13 -0.01 0.00 -0.04 0.89 0.97 1wheA2 ALA 21 H 0.07 0.06 0.06 -0.55 8.40 8.05 1wheA2 ALA 21 HA -0.06 -0.03 0.22 -0.75 4.34 3.72 1wheA2 ALA 21 HB3 0.02 -0.02 -0.04 -0.04 1.41 1.33 1wheA2 CYS 22 H 0.16 0.02 0.17 -0.55 8.50 8.31 1wheA2 CYS 22 HA 0.14 -0.05 0.37 -0.75 4.58 4.29 1wheA2 CYS 22 HB2 0.39 0.28 0.27 -0.04 2.97 3.86 1wheA2 CYS 22 HB3 0.43 0.03 -0.04 -0.04 2.97 3.35 1wheA2 SER 23 H 0.15 -0.09 0.18 -0.55 8.46 8.16 1wheA2 SER 23 HA 0.31 0.38 0.83 -0.75 4.49 5.25 1wheA2 SER 23 HB2 0.07 -0.05 0.10 -0.04 3.95 4.03 1wheA2 SER 23 HB3 0.09 -0.07 0.02 -0.04 3.93 3.93 1wheA2 LEU 24 H 0.13 -0.06 0.04 -0.55 8.37 7.93 1wheA2 LEU 24 HA 0.18 0.09 0.21 -0.75 4.35 4.07 1wheA2 LEU 24 HB2 0.10 -0.05 -0.33 -0.04 1.64 1.33 1wheA2 LEU 24 HB3 0.06 0.21 0.47 -0.04 1.64 2.34 1wheA2 LEU 24 HG 0.09 0.00 0.13 -0.04 1.64 1.82 1wheA2 LEU 24 HD13 0.23 0.01 0.02 -0.04 0.93 1.15 1wheA2 LEU 24 HD23 -0.03 -0.03 0.09 -0.04 0.89 0.88 1wheA2 ALA 27 H 0.02 0.08 0.00 -0.55 8.40 7.95 1wheA2 ALA 27 HA 0.00 0.03 0.17 -0.75 4.34 3.79 1wheA2 ALA 27 HB3 -0.10 -0.03 -0.31 -0.04 1.41 0.93 1wheA2 ARG 28 H -0.10 0.25 1.62 -0.55 8.46 9.68 1wheA2 ARG 28 HA -0.43 0.09 0.26 -0.75 4.34 3.51 1wheA2 ARG 28 HB2 -0.07 0.07 0.19 -0.04 1.90 2.05 1wheA2 ARG 28 HB3 -0.08 -0.00 0.15 -0.04 1.80 1.82 1wheA2 ARG 28 HG2 -0.24 -0.03 0.10 -0.04 1.67 1.46 1wheA2 ARG 28 HG3 -0.08 0.14 0.14 -0.04 1.67 1.83 1wheA2 ARG 28 HD2 -0.06 -0.02 0.07 -0.04 3.22 3.16 1wheA2 ARG 28 HD3 -0.01 0.02 0.07 -0.04 3.22 3.26 1wheA2 VAL 30 H 0.02 0.25 -0.40 -0.55 8.24 7.56 1wheA2 VAL 30 HA 0.02 -0.07 0.27 -0.75 4.13 3.59 1wheA2 VAL 30 HB 0.04 -0.02 0.10 -0.04 2.12 2.19 1wheA2 VAL 30 HG13 -0.03 -0.02 0.08 -0.04 0.97 0.95 1wheA2 VAL 30 HG23 0.00 -0.03 0.07 -0.04 0.95 0.95 1wheA2 PHE 31 H 0.11 0.14 0.41 -0.55 8.34 8.45 1wheA2 PHE 31 HA -0.19 0.17 0.75 -0.75 4.62 4.60 1wheA2 PHE 31 HB2 -0.13 0.27 0.05 -0.04 3.15 3.31 1wheA2 PHE 31 HB3 -0.13 0.03 0.09 -0.04 3.06 3.02 1wheA2 PHE 31 HD2 -0.24 0.12 -0.35 -0.04 7.28 6.76 1wheA2 PHE 31 HE2 -0.72 0.09 -0.18 -0.04 7.38 6.53 1wheA2 PHE 31 HZ -4.02 -0.04 -0.16 -0.04 7.32 3.05 1wheA2 ASP 33 H 0.02 0.11 0.12 -0.55 8.40 8.10 1wheA2 ASP 33 HA 0.02 -0.08 0.35 -0.75 4.63 4.18 1wheA2 ASP 33 HB2 0.06 -0.03 -0.13 -0.04 2.71 2.56 1wheA2 ASP 33 HB3 0.03 -0.09 0.02 -0.04 2.70 2.62 1wheA2 ALA 34 H 0.04 0.16 0.10 -0.55 8.40 8.15 1wheA2 ALA 34 HA 0.04 0.19 0.50 -0.75 4.34 4.32 1wheA2 ALA 34 HB3 0.03 0.04 0.13 -0.04 1.41 1.57 1wheA2 GLN 36 H 0.10 0.09 -0.14 -0.55 8.47 7.97 1wheA2 GLN 36 HA 0.19 -0.02 0.33 -0.75 4.36 4.10 1wheA2 GLN 36 HB2 0.18 -0.03 -0.23 -0.04 2.15 2.02 1wheA2 GLN 36 HB3 0.39 0.04 -0.20 -0.04 2.02 2.21 1wheA2 GLN 36 HG2 -0.04 0.02 -0.05 -0.04 2.40 2.29 1wheA2 GLN 36 HG3 0.12 0.03 0.03 -0.04 2.39 2.52 1wheA2 GLN 36 HE21 0.08 0.01 0.07 -0.04 6.97 7.10 1wheA2 GLN 36 HE22 0.04 -0.01 0.04 -0.04 7.69 7.72 1wheA2 THR 37 H 0.17 0.32 -0.48 -0.55 8.28 7.74 1wheA2 THR 37 HA -0.15 -0.06 0.27 -0.75 4.39 3.70 1wheA2 THR 37 HB -0.13 -0.08 0.13 -0.04 4.32 4.20 1wheA2 THR 37 HG23 -0.13 0.06 0.18 -0.04 1.22 1.29 1wheA2 ASP 38 H 0.11 0.15 -0.71 -0.55 8.40 7.40 1wheA2 ASP 38 HA 0.09 0.05 0.37 -0.75 4.63 4.38 1wheA2 ASP 38 HB2 0.09 0.02 -0.06 -0.04 2.71 2.71 1wheA2 ASP 38 HB3 0.07 0.00 0.03 -0.04 2.70 2.76 1wheA2 PHE 40 H 0.34 0.23 0.07 -0.55 8.34 8.43 1wheA2 PHE 40 HA 0.25 0.18 0.31 -0.75 4.62 4.60 1wheA2 PHE 40 HB2 0.29 -0.10 -0.10 -0.04 3.15 3.21 1wheA2 PHE 40 HB3 0.21 0.22 -0.42 -0.04 3.06 3.03 1wheA2 PHE 40 HD2 -0.06 0.01 -0.15 -0.04 7.28 7.04 1wheA2 PHE 40 HE2 -0.84 -0.08 -0.14 -0.04 7.38 6.28 1wheA2 PHE 40 HZ -2.00 -0.08 -0.08 -0.04 7.32 5.11 1wheA2 TRP 41 H 0.24 0.17 -0.29 -0.55 7.97 7.55 1wheA2 TRP 41 HA -0.61 0.02 0.56 -0.75 4.62 3.84 1wheA2 TRP 41 HB2 -0.25 0.07 0.18 -0.04 3.23 3.19 1wheA2 TRP 41 HB3 -0.18 -0.00 0.14 -0.04 3.23 3.15 1wheA2 TRP 41 HD1 -0.08 0.02 0.02 -0.04 7.22 7.13 1wheA2 TRP 41 HE1 -0.00 -0.07 -0.02 -0.04 10.20 10.07 1wheA2 TRP 41 HE3 -2.07 0.06 -0.66 -0.04 7.59 4.88 1wheA2 TRP 41 HZ2 0.01 0.27 -0.02 -0.04 7.44 7.67 1wheA2 TRP 41 HZ3 -0.68 -0.04 -0.19 -0.04 7.13 6.19 1wheA2 TRP 41 HH2 -0.26 -0.12 -0.67 -0.04 7.19 6.10 1wheA2 SER 42 H 0.21 0.14 0.18 -0.55 8.46 8.44 1wheA2 SER 42 HA 0.05 -0.04 0.45 -0.75 4.49 4.20 1wheA2 SER 42 HB2 0.07 0.01 0.10 -0.04 3.95 4.10 1wheA2 SER 42 HB3 0.05 0.11 -0.21 -0.04 3.93 3.85 1wheA2 LYS 43 H -0.01 0.22 0.26 -0.55 8.42 8.34 1wheA2 LYS 43 HA -0.12 0.16 0.86 -0.75 4.32 4.46 1wheA2 LYS 43 HB2 -0.04 -0.06 0.00 -0.04 1.87 1.74 1wheA2 LYS 43 HB3 -0.06 -0.02 0.23 -0.04 1.79 1.90 1wheA2 LYS 43 HG2 -0.09 -0.03 0.04 -0.04 1.46 1.35 1wheA2 LYS 43 HG3 -0.09 0.05 0.06 -0.04 1.46 1.44 1wheA2 LYS 43 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 1wheA2 LYS 43 HD3 -0.04 -0.03 0.00 -0.04 1.68 1.58 1wheA2 LYS 43 HE2 -0.06 0.01 0.00 -0.04 2.99 2.90 1wheA2 LYS 43 HE3 -0.04 -0.01 -0.00 -0.04 2.99 2.90 1wheA2 TYR 44 H -0.26 0.13 -0.34 -0.55 8.29 7.26 1wheA2 TYR 44 HA -0.27 0.11 0.35 -0.75 4.56 3.99 1wheA2 TYR 44 HB2 -1.37 0.02 0.12 -0.04 3.06 1.79 1wheA2 TYR 44 HB3 -0.99 -0.05 0.11 -0.04 2.98 2.02 1wheA2 TYR 44 HD2 -0.50 0.06 -0.08 -0.04 7.15 6.59 1wheA2 TYR 44 HE2 -0.07 -0.08 -0.09 -0.04 6.85 6.57 1wheA2 LYS 45 H -0.08 0.19 0.35 -0.55 8.42 8.32 1wheA2 LYS 45 HA -0.42 0.14 1.07 -0.75 4.32 4.35 1wheA2 LYS 45 HB2 -0.15 -0.06 0.09 -0.04 1.87 1.71 1wheA2 LYS 45 HB3 -0.15 0.12 0.06 -0.04 1.79 1.77 1wheA2 LYS 45 HG2 -0.06 -0.07 0.07 -0.04 1.46 1.35 1wheA2 LYS 45 HG3 -0.07 -0.05 0.07 -0.04 1.46 1.37 1wheA2 LYS 45 HD2 -0.04 -0.08 0.12 -0.04 1.69 1.65 1wheA2 LYS 45 HD3 -0.08 0.58 0.35 -0.04 1.68 2.49 1wheA2 LYS 45 HE2 0.01 -0.08 0.26 -0.04 2.99 3.13 1wheA2 LYS 45 HE3 0.00 -0.05 0.23 -0.04 2.99 3.13 1wheA2 ASP 46 H -0.34 0.32 0.20 -0.55 8.40 8.04 1wheA2 ASP 46 HA -0.00 0.09 0.32 -0.75 4.63 4.28 1wheA2 ASP 46 HB2 0.10 0.04 -0.60 -0.04 2.71 2.20 1wheA2 ASP 46 HB3 0.15 -0.35 0.04 -0.04 2.70 2.50 1wheA2 GLY 47 H 0.10 0.11 0.05 -0.55 8.43 8.15 1wheA2 GLY 47 HA2 0.01 0.33 0.88 -0.51 4.01 4.71 1wheA2 GLY 47 HA3 0.02 0.07 0.35 -0.51 4.01 3.94 1wheA2 ASP 48 H 0.16 0.26 -0.25 -0.55 8.40 8.02 1wheA2 ASP 48 HA 0.16 0.06 0.27 -0.75 4.63 4.36 1wheA2 ASP 48 HB2 0.06 0.04 -0.46 -0.04 2.71 2.31 1wheA2 ASP 48 HB3 0.01 -0.12 0.05 -0.04 2.70 2.61 1wheA2 GLN 49 H 0.04 -0.13 -0.77 -0.55 8.47 7.07 1wheA2 GLN 49 HA -0.65 -0.01 0.24 -0.75 4.36 3.18 1wheA2 GLN 49 HB2 0.08 -0.03 -0.09 -0.04 2.15 2.07 1wheA2 GLN 49 HB3 0.18 0.11 -0.19 -0.04 2.02 2.08 1wheA2 GLN 49 HG2 0.43 0.04 -0.13 -0.04 2.40 2.71 1wheA2 GLN 49 HG3 0.22 -0.10 -0.19 -0.04 2.39 2.28 1wheA2 GLN 49 HE21 0.19 -0.26 -0.56 -0.04 6.97 6.30 1wheA2 GLN 49 HE22 0.18 0.19 -0.57 -0.04 7.69 7.45 1wheA2 CYS 50 H -0.97 0.08 -0.00 -0.55 8.50 7.07 1wheA2 CYS 50 HA -0.34 -0.05 0.39 -0.75 4.58 3.83 1wheA2 CYS 50 HB2 -0.20 -0.01 -0.19 -0.04 2.97 2.54 1wheA2 CYS 50 HB3 -0.11 0.29 0.35 -0.04 2.97 3.45 1wheA2 GLU 51 H -0.12 0.50 -1.05 -0.55 8.60 7.39 1wheA2 GLU 51 HA -0.01 0.11 0.51 -0.75 4.29 4.14 1wheA2 GLU 51 HB2 -0.00 0.33 0.19 -0.04 2.09 2.57 1wheA2 GLU 51 HB3 0.02 -0.04 -0.02 -0.04 1.99 1.90 1wheA2 GLU 51 HG2 0.01 0.00 0.09 -0.04 2.34 2.41 1wheA2 GLU 51 HG3 0.01 0.04 0.07 -0.04 2.34 2.43 1wheA2 GLY 52 H -0.08 0.01 -0.37 -0.55 8.43 7.45 1wheA2 GLY 52 HA2 0.01 0.15 0.54 -0.51 4.01 4.21 1wheA2 GLY 52 HA3 -0.01 -0.01 0.19 -0.51 4.01 3.68 1wheA2 HIS 53 H -0.04 0.07 -0.71 -0.55 8.41 7.18 1wheA2 HIS 53 HA -0.08 0.04 0.27 -0.75 4.63 4.12 1wheA2 HIS 53 HB2 -0.05 -0.02 -0.38 -0.04 3.26 2.77 1wheA2 HIS 53 HB3 -0.04 0.14 0.37 -0.04 3.20 3.63 1wheA2 HIS 53 HD2 -0.08 0.00 0.02 -0.04 6.97 6.87 1wheA2 HIS 53 HE1 -0.08 -0.17 0.02 -0.04 7.75 7.48 1wheA2 PRO 54 HA 0.01 0.11 0.27 -0.51 4.44 4.32 1wheA2 PRO 54 HB2 0.15 0.06 -0.15 -0.04 2.28 2.30 1wheA2 PRO 54 HB3 0.14 0.00 -0.01 -0.04 2.02 2.10 1wheA2 PRO 54 HG2 -0.27 0.15 0.03 -0.04 2.03 1.91 1wheA2 PRO 54 HG3 -0.61 -0.23 0.04 -0.04 2.03 1.19 1wheA2 PRO 54 HD2 -0.23 0.24 0.20 -0.04 3.68 3.85 1wheA2 PRO 54 HD3 -0.19 -0.16 -0.01 -0.04 3.65 3.25 1wheA2 CYS 55 H -0.19 0.04 -0.18 -0.55 8.50 7.63 1wheA2 CYS 55 HA -0.07 -0.02 0.29 -0.75 4.58 4.03 1wheA2 CYS 55 HB2 -0.28 0.03 -0.12 -0.04 2.97 2.56 1wheA2 CYS 55 HB3 -0.11 0.10 -0.14 -0.04 2.97 2.77 1wheA2 LEU 56 H -0.06 0.18 0.02 -0.55 8.37 7.96 1wheA2 LEU 56 HA 0.02 0.13 0.56 -0.75 4.35 4.30 1wheA2 LEU 56 HB2 -0.04 0.31 -0.17 -0.04 1.64 1.70 1wheA2 LEU 56 HB3 -0.00 -0.17 0.09 -0.04 1.64 1.52 1wheA2 LEU 56 HG -0.04 0.04 0.10 -0.04 1.64 1.70 1wheA2 LEU 56 HD13 -0.03 -0.06 0.00 -0.04 0.93 0.80 1wheA2 LEU 56 HD23 0.02 0.03 -0.18 -0.04 0.89 0.72 1wheA2 ASN 57 H -0.01 0.11 0.09 -0.55 8.53 8.17 1wheA2 ASN 57 HA -0.08 -0.03 0.29 -0.75 4.76 4.18 1wheA2 ASN 57 HB2 -0.27 0.18 -0.27 -0.04 2.88 2.49 1wheA2 ASN 57 HB3 -0.88 -0.06 0.18 -0.04 2.79 1.98 1wheA2 ASN 57 HD21 0.05 0.05 -0.13 -0.04 7.03 6.97 1wheA2 ASN 57 HD22 0.14 0.02 -0.06 -0.04 7.74 7.81 1wheA2 GLN 58 H -0.02 -0.00 -0.62 -0.55 8.47 7.28 1wheA2 GLN 58 HA -0.02 -0.04 0.32 -0.75 4.36 3.87 1wheA2 GLN 58 HB2 -0.18 -0.03 -0.72 -0.04 2.15 1.17 1wheA2 GLN 58 HB3 -0.17 -0.04 0.23 -0.04 2.02 2.00 1wheA2 GLN 58 HG2 -0.04 0.02 0.01 -0.04 2.40 2.35 1wheA2 GLN 58 HG3 -0.04 -0.04 -0.05 -0.04 2.39 2.22 1wheA2 GLN 58 HE21 -0.06 0.02 -0.07 -0.04 6.97 6.83 1wheA2 GLN 58 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 1wheA2 GLY 59 H -0.18 0.17 0.09 -0.55 8.43 7.97 1wheA2 GLY 59 HA2 -0.11 0.02 0.65 -0.51 4.01 4.06 1wheA2 GLY 59 HA3 -0.13 0.14 0.36 -0.51 4.01 3.87 1wheA2 HIS 60 H 0.03 0.33 0.25 -0.55 8.41 8.48 1wheA2 HIS 60 HA -0.06 0.21 0.95 -0.75 4.63 4.98 1wheA2 HIS 60 HB2 -0.02 -0.01 0.04 -0.04 3.26 3.23 1wheA2 HIS 60 HB3 -0.02 -0.01 -0.08 -0.04 3.20 3.04 1wheA2 HIS 60 HD2 -0.01 -0.01 -0.11 -0.04 6.97 6.79 1wheA2 HIS 60 HE1 -0.00 0.00 0.01 -0.04 7.75 7.71 1wheA2 CYS 61 H 0.13 0.27 0.20 -0.55 8.50 8.55 1wheA2 CYS 61 HA 0.07 0.02 0.63 -0.75 4.58 4.55 1wheA2 CYS 61 HB2 0.05 0.13 0.09 -0.04 2.97 3.20 1wheA2 CYS 61 HB3 0.04 -0.06 0.19 -0.04 2.97 3.09 1wheA2 LYS 62 H 0.09 0.04 0.01 -0.55 8.42 8.00 1wheA2 LYS 62 HA 0.04 0.18 0.44 -0.75 4.32 4.24 1wheA2 LYS 62 HB2 0.06 -0.02 0.08 -0.04 1.87 1.95 1wheA2 LYS 62 HB3 0.07 0.02 0.13 -0.04 1.79 1.97 1wheA2 LYS 62 HG2 0.03 0.02 0.05 -0.04 1.46 1.51 1wheA2 LYS 62 HG3 0.03 0.05 0.07 -0.04 1.46 1.57 1wheA2 LYS 62 HD2 0.01 0.02 -0.02 -0.04 1.69 1.66 1wheA2 LYS 62 HD3 0.02 -0.03 -0.09 -0.04 1.68 1.54 1wheA2 LYS 62 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 1wheA2 LYS 62 HE3 0.03 -0.04 -0.01 -0.04 2.99 2.93 1wheA2 GLY 64 H 0.12 0.01 -0.05 -0.55 8.43 7.98 1wheA2 GLY 64 HA2 0.09 -0.07 0.18 -0.51 4.01 3.70 1wheA2 GLY 64 HA3 0.10 -0.04 0.25 -0.51 4.01 3.81 1wheA2 ILE 65 H 0.16 0.12 0.02 -0.55 8.25 7.99 1wheA2 ILE 65 HA 0.24 -0.12 0.25 -0.75 4.18 3.79 1wheA2 ILE 65 HB 0.41 -0.04 -0.13 -0.04 1.89 2.09 1wheA2 ILE 65 HG12 0.13 -0.00 -0.04 -0.04 1.49 1.53 1wheA2 ILE 65 HG13 0.19 -0.02 0.03 -0.04 1.21 1.37 1wheA2 ILE 65 HG23 0.26 -0.02 -0.14 -0.04 0.93 0.99 1wheA2 ILE 65 HD13 0.40 -0.00 -0.09 -0.04 0.88 1.14 1wheA2 GLY 66 H 0.22 -0.02 -0.18 -0.55 8.43 7.90 1wheA2 GLY 66 HA2 0.14 0.04 0.34 -0.51 4.01 4.01 1wheA2 GLY 66 HA3 0.16 0.25 0.84 -0.51 4.01 4.74 1wheA2 ASP 67 H 0.13 0.36 -0.13 -0.55 8.40 8.21 1wheA2 ASP 67 HA 0.05 0.18 0.90 -0.75 4.63 5.00 1wheA2 ASP 67 HB2 0.06 -0.01 -0.02 -0.04 2.71 2.71 1wheA2 ASP 67 HB3 0.01 0.00 0.02 -0.04 2.70 2.70 1wheA2 TYR 68 H -0.09 0.30 0.13 -0.55 8.29 8.08 1wheA2 TYR 68 HA 0.03 0.07 0.42 -0.75 4.56 4.33 1wheA2 TYR 68 HB2 0.03 0.18 -0.25 -0.04 3.06 2.99 1wheA2 TYR 68 HB3 0.05 -0.09 -0.73 -0.04 2.98 2.16 1wheA2 TYR 68 HD2 0.02 0.16 -0.26 -0.04 7.15 7.03 1wheA2 TYR 68 HE2 -0.00 0.01 -0.16 -0.04 6.85 6.66 1wheA2 THR 69 H 0.25 0.07 0.11 -0.55 8.28 8.16 1wheA2 THR 69 HA -0.07 0.24 0.92 -0.75 4.39 4.72 1wheA2 THR 69 HB 0.04 0.10 0.12 -0.04 4.32 4.54 1wheA2 THR 69 HG23 -0.02 0.03 -0.03 -0.04 1.22 1.15 1wheA2 CYS 70 H 0.04 0.23 0.21 -0.55 8.50 8.43 1wheA2 CYS 70 HA 0.07 0.19 0.88 -0.75 4.58 4.98 1wheA2 CYS 70 HB2 0.06 -0.04 -0.10 -0.04 2.97 2.85 1wheA2 CYS 70 HB3 0.01 0.06 -0.15 -0.04 2.97 2.85 1wheA2 THR 71 H 0.00 0.32 0.21 -0.55 8.28 8.27 1wheA2 THR 71 HA 0.02 0.12 0.90 -0.75 4.39 4.67 1wheA2 THR 71 HB 0.06 0.21 0.07 -0.04 4.32 4.62 1wheA2 THR 71 HG23 0.05 -0.05 -0.11 -0.04 1.22 1.08 1wheA2 CYS 72 H 0.02 0.16 0.15 -0.55 8.50 8.28 1wheA2 CYS 72 HA -0.08 0.26 0.91 -0.75 4.58 4.93 1wheA2 CYS 72 HB2 0.12 0.14 -0.12 -0.04 2.97 3.06 1wheA2 CYS 72 HB3 -0.02 0.09 -0.07 -0.04 2.97 2.93 1wheA2 ALA 73 H -0.19 0.32 0.16 -0.55 8.40 8.14 1wheA2 ALA 73 HA 0.06 0.04 0.36 -0.75 4.34 4.05 1wheA2 ALA 73 HB3 0.07 0.00 0.14 -0.04 1.41 1.58 1wheA2 GLU 74 H 0.16 0.10 0.18 -0.55 8.60 8.49 1wheA2 GLU 74 HA 0.09 0.16 0.55 -0.75 4.29 4.34 1wheA2 GLU 74 HB2 0.06 0.03 0.15 -0.04 2.09 2.29 1wheA2 GLU 74 HB3 0.08 -0.07 0.18 -0.04 1.99 2.14 1wheA2 GLU 74 HG2 0.04 0.01 -0.34 -0.04 2.34 2.01 1wheA2 GLU 74 HG3 0.04 0.02 0.06 -0.04 2.34 2.42 1wheA2 GLY 75 H 0.18 0.04 -0.04 -0.55 8.43 8.06 1wheA2 GLY 75 HA2 -0.07 0.16 0.57 -0.51 4.01 4.16 1wheA2 GLY 75 HA3 -0.18 -0.04 0.37 -0.51 4.01 3.66 1wheA2 PHE 76 H 0.18 0.52 -0.86 -0.55 8.34 7.62 1wheA2 PHE 76 HA 0.05 0.12 1.01 -0.75 4.62 5.05 1wheA2 PHE 76 HB2 0.02 0.03 -0.14 -0.04 3.15 3.02 1wheA2 PHE 76 HB3 0.02 0.10 0.00 -0.04 3.06 3.14 1wheA2 PHE 76 HD2 0.03 -0.07 -0.30 -0.04 7.28 6.90 1wheA2 PHE 76 HE2 0.03 -0.07 -0.01 -0.04 7.38 7.30 1wheA2 PHE 76 HZ 0.03 -0.02 0.01 -0.04 7.32 7.30 1wheA2 GLU 77 H 0.19 0.60 0.29 -0.55 8.60 9.13 1wheA2 GLU 77 HA 0.08 0.16 0.58 -0.75 4.29 4.36 1wheA2 GLU 77 HB2 0.08 -0.10 0.14 -0.04 2.09 2.16 1wheA2 GLU 77 HB3 0.07 0.15 -0.25 -0.04 1.99 1.92 1wheA2 GLU 77 HG2 0.12 0.02 -0.15 -0.04 2.34 2.29 1wheA2 GLU 77 HG3 0.20 -0.05 -0.37 -0.04 2.34 2.07 1wheA2 GLY 78 H 0.05 0.18 0.13 -0.55 8.43 8.24 1wheA2 GLY 78 HA2 0.04 0.07 0.33 -0.51 4.01 3.94 1wheA2 GLY 78 HA3 -0.21 0.13 0.80 -0.51 4.01 4.22 1wheA2 LYS 79 H -0.09 0.17 0.12 -0.55 8.42 8.06 1wheA2 LYS 79 HA -0.04 0.12 0.40 -0.75 4.32 4.05 1wheA2 LYS 79 HB2 -0.03 0.05 0.15 -0.04 1.87 2.00 1wheA2 LYS 79 HB3 -0.09 -0.11 0.20 -0.04 1.79 1.75 1wheA2 LYS 79 HG2 -0.03 0.03 -0.01 -0.04 1.46 1.40 1wheA2 LYS 79 HG3 -0.05 0.07 -0.35 -0.04 1.46 1.09 1wheA2 LYS 79 HD2 -0.04 0.02 -0.05 -0.04 1.69 1.58 1wheA2 LYS 79 HD3 -0.03 -0.02 0.05 -0.04 1.68 1.65 1wheA2 LYS 79 HE2 -0.03 0.01 0.01 -0.04 2.99 2.94 1wheA2 LYS 79 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.93 1wheA2 ASN 80 H -0.16 0.08 -0.05 -0.55 8.53 7.85 1wheA2 ASN 80 HA -0.05 0.20 0.46 -0.75 4.76 4.61 1wheA2 ASN 80 HB2 -0.13 -0.09 0.05 -0.04 2.88 2.67 1wheA2 ASN 80 HB3 -0.06 0.11 0.15 -0.04 2.79 2.95 1wheA2 ASN 80 HD21 -0.04 0.01 0.01 -0.04 7.03 6.97 1wheA2 ASN 80 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.68 1wheA2 CYS 81 H -0.11 0.37 -1.45 -0.55 8.50 6.76 1wheA2 CYS 81 HA -0.02 0.15 -0.21 -0.75 4.58 3.74 1wheA2 CYS 81 HB2 -0.04 0.12 -0.29 -0.04 2.97 2.72 1wheA2 CYS 81 HB3 0.06 -0.03 -0.08 -0.04 2.97 2.87 1wheA2 GLU 82 H -0.36 -0.15 -0.82 -0.55 8.60 6.73 1wheA2 GLU 82 HA -0.03 0.10 0.35 -0.75 4.29 3.96 1wheA2 GLU 82 HB2 -0.20 -0.01 -0.01 -0.04 2.09 1.84 1wheA2 GLU 82 HB3 -0.65 -0.06 -0.06 -0.04 1.99 1.18 1wheA2 GLU 82 HG2 0.13 0.00 0.14 -0.04 2.34 2.57 1wheA2 GLU 82 HG3 0.02 0.02 0.10 -0.04 2.34 2.44 1wheA2 PHE 83 H -0.09 0.19 -0.80 -0.55 8.34 7.09 1wheA2 PHE 83 HA 0.05 0.16 0.89 -0.75 4.62 4.97 1wheA2 PHE 83 HB2 0.04 0.08 0.01 -0.04 3.15 3.24 1wheA2 PHE 83 HB3 0.02 0.03 -0.11 -0.04 3.06 2.95 1wheA2 PHE 83 HD2 0.03 0.18 -0.25 -0.04 7.28 7.20 1wheA2 PHE 83 HE2 0.02 0.01 -0.06 -0.04 7.38 7.31 1wheA2 PHE 83 HZ 0.02 0.01 -0.04 -0.04 7.32 7.27 1wheA2 SER 84 H 0.19 0.21 0.04 -0.55 8.46 8.36 1wheA2 SER 84 HA -0.40 0.20 0.85 -0.75 4.49 4.38 1wheA2 SER 84 HB2 -0.31 -0.04 0.04 -0.04 3.95 3.60 1wheA2 SER 84 HB3 0.30 0.04 0.04 -0.04 3.93 4.27 1wheA2 THR 85 H -0.26 0.36 0.10 -0.55 8.28 7.93 1wheA2 THR 85 HA -0.06 0.01 0.26 -0.75 4.39 3.84 1wheA2 THR 85 HB -0.07 -0.01 -0.00 -0.04 4.32 4.20 1wheA2 THR 85 HG23 -0.08 0.03 -0.21 -0.04 1.22 0.92 1wheA2 ARG 86 H -0.26 0.14 -0.20 -0.55 8.46 7.58 1wheA2 ARG 86 HA -0.07 0.26 0.68 -0.75 4.34 4.45 1wheA2 ARG 86 HB2 -0.09 -0.03 0.04 -0.04 1.90 1.78 1wheA2 ARG 86 HB3 -0.05 0.01 0.04 -0.04 1.80 1.77 1wheA2 ARG 86 HG2 -0.08 -0.12 -0.84 -0.04 1.67 0.59 1wheA2 ARG 86 HG3 -0.06 -0.02 -0.11 -0.04 1.67 1.44 1wheA2 ARG 86 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 1wheA2 ARG 86 HD3 -0.04 0.14 -0.05 -0.04 3.22 3.23