============================================================================= 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 2 0.900 -23.511 70.504 132.097 -99.200 -91.000 PHE 4 1.000 -20.889 72.043 124.543 -99.200 -91.000 TYR 11 0.840 -3.161 79.058 116.781 -99.200 -91.000 PHE 31 1.000 -1.480 88.217 116.957 -99.200 -91.000 PHE 62 1.000 -17.238 81.690 125.235 -99.200 -91.000 PHE 67 1.000 -28.754 81.992 124.640 -99.200 -91.000 PHE 83 1.000 -24.707 79.937 127.538 -99.200 -91.000 PHE 91 1.000 -28.894 82.486 119.666 -99.200 -91.000 TRP 94 1.040 -19.443 88.858 120.309 -99.200 -91.000 TRP6 94 1.020 -18.796 91.123 120.483 -99.200 -91.000 HIS 98 0.900 -8.194 90.515 122.026 -99.200 -91.000 HIS 103 0.900 -10.692 85.642 120.298 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ibyA1 GLU 1 HA -0.04 -0.04 0.15 -0.75 4.29 3.61 1ibyA1 GLU 1 HB2 -0.00 0.02 0.02 -0.04 2.09 2.09 1ibyA1 GLU 1 HB3 -0.03 -0.17 0.16 -0.04 1.99 1.91 1ibyA1 GLU 1 HG2 -0.03 0.01 0.05 -0.04 2.34 2.32 1ibyA1 GLU 1 HG3 -0.02 0.00 0.05 -0.04 2.34 2.34 1ibyA1 HIS 2 H -0.06 0.12 0.08 -0.55 8.41 8.00 1ibyA1 HIS 2 HA -0.19 -0.01 0.36 -0.75 4.63 4.03 1ibyA1 HIS 2 HB2 -0.13 -0.06 0.13 -0.04 3.26 3.16 1ibyA1 HIS 2 HB3 -0.09 0.02 -0.36 -0.04 3.20 2.72 1ibyA1 HIS 2 HD2 -0.14 -0.03 0.02 -0.04 6.97 6.77 1ibyA1 HIS 2 HE1 -0.06 -0.07 -0.09 -0.04 7.75 7.48 1ibyA1 ASN 3 H -0.36 0.06 -0.36 -0.55 8.53 7.32 1ibyA1 ASN 3 HA -0.46 0.16 0.50 -0.75 4.76 4.20 1ibyA1 ASN 3 HB2 -0.17 -0.02 -0.05 -0.04 2.88 2.60 1ibyA1 ASN 3 HB3 -0.31 -0.01 -0.01 -0.04 2.79 2.42 1ibyA1 ASN 3 HD21 -0.09 -0.02 -0.07 -0.04 7.03 6.81 1ibyA1 ASN 3 HD22 -0.15 0.03 -0.08 -0.04 7.74 7.49 1ibyA1 PHE 4 H 0.03 0.64 0.55 -0.55 8.34 9.00 1ibyA1 PHE 4 HA -0.02 0.14 0.77 -0.75 4.62 4.76 1ibyA1 PHE 4 HB2 -0.00 -0.06 0.12 -0.04 3.15 3.17 1ibyA1 PHE 4 HB3 0.02 0.00 0.03 -0.04 3.06 3.07 1ibyA1 PHE 4 HD2 0.00 -0.01 0.03 -0.04 7.28 7.26 1ibyA1 PHE 4 HE2 0.01 -0.03 0.02 -0.04 7.38 7.33 1ibyA1 PHE 4 HZ 0.03 0.14 0.03 -0.04 7.32 7.47 1ibyA1 ASN 5 H 0.18 0.24 0.13 -0.55 8.53 8.53 1ibyA1 ASN 5 HA 0.03 0.26 0.98 -0.75 4.76 5.28 1ibyA1 ASN 5 HB2 0.05 -0.03 0.18 -0.04 2.88 3.04 1ibyA1 ASN 5 HB3 0.03 0.02 0.02 -0.04 2.79 2.81 1ibyA1 ASN 5 HD21 -0.03 0.00 -0.15 -0.04 7.03 6.82 1ibyA1 ASN 5 HD22 0.00 -0.02 -0.09 -0.04 7.74 7.60 1ibyA1 VAL 6 H 0.01 0.59 0.15 -0.55 8.24 8.44 1ibyA1 VAL 6 HA 0.07 0.34 0.89 -0.75 4.13 4.68 1ibyA1 VAL 6 HB -0.00 -0.08 -0.04 -0.04 2.12 1.96 1ibyA1 VAL 6 HG13 0.19 0.00 -0.33 -0.04 0.97 0.79 1ibyA1 VAL 6 HG23 0.13 0.00 -0.27 -0.04 0.95 0.78 1ibyA1 VAL 7 H 0.06 0.80 0.28 -0.55 8.24 8.82 1ibyA1 VAL 7 HA 0.02 0.20 1.05 -0.75 4.13 4.65 1ibyA1 VAL 7 HB 0.04 0.01 0.18 -0.04 2.12 2.30 1ibyA1 VAL 7 HG13 0.00 -0.01 -0.15 -0.04 0.97 0.77 1ibyA1 VAL 7 HG23 0.02 0.00 -0.07 -0.04 0.95 0.86 1ibyA1 ILE 8 H 0.02 0.73 0.35 -0.55 8.25 8.80 1ibyA1 ILE 8 HA 0.05 0.35 0.96 -0.75 4.18 4.79 1ibyA1 ILE 8 HB 0.04 -0.14 0.21 -0.04 1.89 1.95 1ibyA1 ILE 8 HG12 0.20 0.04 -0.20 -0.04 1.49 1.48 1ibyA1 ILE 8 HG13 0.09 0.02 -0.24 -0.04 1.21 1.04 1ibyA1 ILE 8 HG23 -0.01 -0.01 -0.19 -0.04 0.93 0.69 1ibyA1 ILE 8 HD13 0.22 -0.00 -0.21 -0.04 0.88 0.84 1ibyA1 ASN 9 H -0.01 0.68 0.32 -0.55 8.53 8.98 1ibyA1 ASN 9 HA -0.17 0.12 0.92 -0.75 4.76 4.88 1ibyA1 ASN 9 HB2 0.04 -0.01 0.02 -0.04 2.88 2.89 1ibyA1 ASN 9 HB3 -0.52 0.09 -0.04 -0.04 2.79 2.28 1ibyA1 ASN 9 HD21 -0.04 -0.01 -0.09 -0.04 7.03 6.85 1ibyA1 ASN 9 HD22 -0.13 0.04 0.00 -0.04 7.74 7.60 1ibyA1 ALA 10 H -0.34 0.22 0.13 -0.55 8.40 7.85 1ibyA1 ALA 10 HA -0.34 0.22 1.01 -0.75 4.34 4.48 1ibyA1 ALA 10 HB3 -0.25 -0.01 0.07 -0.04 1.41 1.19 1ibyA1 TYR 11 H -0.37 0.83 0.38 -0.55 8.29 8.58 1ibyA1 TYR 11 HA -0.13 0.13 0.88 -0.75 4.56 4.68 1ibyA1 TYR 11 HB2 -0.17 -0.03 0.11 -0.04 3.06 2.93 1ibyA1 TYR 11 HB3 -0.10 -0.01 -0.03 -0.04 2.98 2.80 1ibyA1 TYR 11 HD2 -0.10 0.02 -0.15 -0.04 7.15 6.88 1ibyA1 TYR 11 HE2 -0.05 -0.01 -0.11 -0.04 6.85 6.64 1ibyA1 ASP 12 H -0.01 0.24 0.06 -0.55 8.40 8.14 1ibyA1 ASP 12 HA 0.19 0.15 0.96 -0.75 4.63 5.17 1ibyA1 ASP 12 HB2 0.21 -0.02 0.00 -0.04 2.71 2.86 1ibyA1 ASP 12 HB3 0.10 0.00 0.22 -0.04 2.70 2.98 1ibyA1 THR 13 H 0.09 0.76 0.22 -0.55 8.28 8.80 1ibyA1 THR 13 HA 0.06 0.15 1.00 -0.75 4.39 4.85 1ibyA1 THR 13 HB 0.04 0.04 0.15 -0.04 4.32 4.50 1ibyA1 THR 13 HG23 0.02 -0.01 -0.21 -0.04 1.22 0.98 1ibyA1 THR 14 H 0.04 0.27 0.11 -0.55 8.28 8.15 1ibyA1 THR 14 HA 0.04 0.26 0.96 -0.75 4.39 4.90 1ibyA1 THR 14 HB 0.03 -0.01 0.12 -0.04 4.32 4.42 1ibyA1 THR 14 HG23 0.02 -0.00 -0.10 -0.04 1.22 1.10 1ibyA1 ILE 15 H 0.02 0.87 0.10 -0.55 8.25 8.69 1ibyA1 ILE 15 HA 0.01 0.21 0.90 -0.75 4.18 4.55 1ibyA1 ILE 15 HB 0.01 -0.04 0.09 -0.04 1.89 1.90 1ibyA1 ILE 15 HG12 0.01 0.10 -0.16 -0.04 1.49 1.41 1ibyA1 ILE 15 HG13 0.02 -0.10 -0.46 -0.04 1.21 0.62 1ibyA1 ILE 15 HG23 0.01 -0.02 -0.20 -0.04 0.93 0.68 1ibyA1 ILE 15 HD13 0.01 -0.00 -0.10 -0.04 0.88 0.75 1ibyA1 PRO 16 HA 0.01 0.00 0.48 -0.51 4.44 4.43 1ibyA1 PRO 16 HB2 0.01 0.03 0.09 -0.04 2.28 2.37 1ibyA1 PRO 16 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1ibyA1 PRO 16 HG2 0.01 0.06 0.05 -0.04 2.03 2.11 1ibyA1 PRO 16 HG3 0.01 0.04 0.02 -0.04 2.03 2.06 1ibyA1 PRO 16 HD2 0.01 0.12 0.16 -0.04 3.68 3.92 1ibyA1 PRO 16 HD3 0.01 0.25 -0.25 -0.04 3.65 3.62 1ibyA1 GLU 17 H 0.01 0.18 -0.21 -0.55 8.60 8.04 1ibyA1 GLU 17 HA 0.01 0.20 0.89 -0.75 4.29 4.63 1ibyA1 GLU 17 HB2 0.00 0.02 -0.14 -0.04 2.09 1.93 1ibyA1 GLU 17 HB3 0.01 -0.04 0.06 -0.04 1.99 1.98 1ibyA1 GLU 17 HG2 0.00 -0.01 -0.37 -0.04 2.34 1.92 1ibyA1 GLU 17 HG3 0.00 0.05 -0.08 -0.04 2.34 2.27 1ibyA1 LEU 18 H 0.00 1.02 0.35 -0.55 8.37 9.19 1ibyA1 LEU 18 HA 0.00 0.08 0.76 -0.75 4.35 4.44 1ibyA1 LEU 18 HB2 0.00 0.00 0.04 -0.04 1.64 1.65 1ibyA1 LEU 18 HB3 0.00 -0.03 0.24 -0.04 1.64 1.81 1ibyA1 LEU 18 HG 0.00 0.02 -0.24 -0.04 1.64 1.38 1ibyA1 LEU 18 HD13 0.00 -0.02 -0.02 -0.04 0.93 0.86 1ibyA1 LEU 18 HD23 0.00 -0.00 -0.07 -0.04 0.89 0.78 1ibyA1 ASN 19 H 0.00 0.19 0.08 -0.55 8.53 8.25 1ibyA1 ASN 19 HA 0.00 0.39 0.87 -0.75 4.76 5.27 1ibyA1 ASN 19 HB2 0.00 0.03 -0.23 -0.04 2.88 2.64 1ibyA1 ASN 19 HB3 0.00 -0.01 0.14 -0.04 2.79 2.87 1ibyA1 ASN 19 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.89 1ibyA1 ASN 19 HD22 0.00 0.00 -0.05 -0.04 7.74 7.66 1ibyA1 VAL 20 H 0.00 0.67 0.20 -0.55 8.24 8.57 1ibyA1 VAL 20 HA 0.00 0.14 0.88 -0.75 4.13 4.40 1ibyA1 VAL 20 HB 0.00 0.00 0.04 -0.04 2.12 2.12 1ibyA1 VAL 20 HG13 0.00 -0.02 -0.17 -0.04 0.97 0.74 1ibyA1 VAL 20 HG23 0.00 0.01 -0.05 -0.04 0.95 0.86 1ibyA1 GLU 21 H 0.00 0.18 0.15 -0.55 8.60 8.39 1ibyA1 GLU 21 HA 0.00 0.05 0.34 -0.75 4.29 3.92 1ibyA1 GLU 21 HB2 -0.00 0.15 -0.05 -0.04 2.09 2.14 1ibyA1 GLU 21 HB3 0.00 0.03 0.21 -0.04 1.99 2.19 1ibyA1 GLU 21 HG2 0.00 0.02 0.06 -0.04 2.34 2.37 1ibyA1 GLU 21 HG3 0.00 -0.07 -0.11 -0.04 2.34 2.12 1ibyA1 GLY 22 H 0.00 0.05 -0.30 -0.55 8.43 7.63 1ibyA1 GLY 22 HA2 0.00 -0.01 0.21 -0.51 4.01 3.70 1ibyA1 GLY 22 HA3 0.00 0.09 0.39 -0.51 4.01 3.99 1ibyA1 VAL 23 H 0.00 0.48 -0.50 -0.55 8.24 7.67 1ibyA1 VAL 23 HA 0.00 0.17 0.95 -0.75 4.13 4.50 1ibyA1 VAL 23 HB -0.00 0.08 0.07 -0.04 2.12 2.23 1ibyA1 VAL 23 HG13 -0.00 -0.02 -0.18 -0.04 0.97 0.73 1ibyA1 VAL 23 HG23 -0.00 0.04 -0.10 -0.04 0.95 0.85 1ibyA1 THR 24 H 0.00 0.22 0.15 -0.55 8.28 8.09 1ibyA1 THR 24 HA 0.00 0.51 1.22 -0.75 4.39 5.36 1ibyA1 THR 24 HB 0.00 0.03 -0.02 -0.04 4.32 4.29 1ibyA1 THR 24 HG23 0.00 -0.02 -0.19 -0.04 1.22 0.97 1ibyA1 VAL 25 H 0.00 0.51 0.32 -0.55 8.24 8.52 1ibyA1 VAL 25 HA 0.00 0.16 0.90 -0.75 4.13 4.44 1ibyA1 VAL 25 HB 0.00 -0.08 0.06 -0.04 2.12 2.06 1ibyA1 VAL 25 HG13 0.00 0.03 -0.07 -0.04 0.97 0.89 1ibyA1 VAL 25 HG23 0.00 0.00 -0.20 -0.04 0.95 0.72 1ibyA1 LYS 26 H 0.00 0.18 0.16 -0.55 8.42 8.21 1ibyA1 LYS 26 HA 0.01 0.21 1.16 -0.75 4.32 4.94 1ibyA1 LYS 26 HB2 0.00 0.05 0.13 -0.04 1.87 2.02 1ibyA1 LYS 26 HB3 0.00 -0.02 0.01 -0.04 1.79 1.74 1ibyA1 LYS 26 HG2 0.00 -0.06 0.11 -0.04 1.46 1.47 1ibyA1 LYS 26 HG3 0.00 0.04 -0.03 -0.04 1.46 1.43 1ibyA1 LYS 26 HD2 0.00 -0.01 -0.02 -0.04 1.69 1.63 1ibyA1 LYS 26 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 1ibyA1 LYS 26 HE2 0.00 0.02 0.00 -0.04 2.99 2.98 1ibyA1 LYS 26 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.93 1ibyA1 ASN 27 H 0.01 0.80 0.38 -0.55 8.53 9.17 1ibyA1 ASN 27 HA 0.01 -0.02 0.37 -0.75 4.76 4.36 1ibyA1 ASN 27 HB2 0.01 0.10 -0.01 -0.04 2.88 2.94 1ibyA1 ASN 27 HB3 0.01 -0.02 0.16 -0.04 2.79 2.89 1ibyA1 ASN 27 HD21 0.01 -0.02 0.05 -0.04 7.03 7.03 1ibyA1 ASN 27 HD22 0.01 0.00 0.11 -0.04 7.74 7.82 1ibyA1 ILE 28 H 0.01 0.57 -0.07 -0.55 8.25 8.21 1ibyA1 ILE 28 HA 0.01 0.15 0.65 -0.75 4.18 4.24 1ibyA1 ILE 28 HB 0.01 -0.06 0.08 -0.04 1.89 1.89 1ibyA1 ILE 28 HG12 0.01 0.05 -0.13 -0.04 1.49 1.37 1ibyA1 ILE 28 HG13 0.01 0.01 -0.34 -0.04 1.21 0.85 1ibyA1 ILE 28 HG23 0.01 -0.00 -0.20 -0.04 0.93 0.70 1ibyA1 ILE 28 HD13 0.00 -0.02 -0.09 -0.04 0.88 0.73 1ibyA1 ARG 29 H 0.02 0.28 0.09 -0.55 8.46 8.31 1ibyA1 ARG 29 HA 0.04 0.28 0.79 -0.75 4.34 4.69 1ibyA1 ARG 29 HB2 0.03 -0.01 -0.30 -0.04 1.90 1.58 1ibyA1 ARG 29 HB3 0.03 -0.01 0.07 -0.04 1.80 1.85 1ibyA1 ARG 29 HG2 0.05 0.03 0.05 -0.04 1.67 1.76 1ibyA1 ARG 29 HG3 0.03 -0.05 -0.05 -0.04 1.67 1.56 1ibyA1 ARG 29 HD2 0.05 -0.03 -0.17 -0.04 3.22 3.03 1ibyA1 ARG 29 HD3 0.08 0.08 -0.50 -0.04 3.22 2.84 1ibyA1 ALA 30 H 0.06 0.74 0.27 -0.55 8.40 8.93 1ibyA1 ALA 30 HA 0.08 0.13 0.82 -0.75 4.34 4.61 1ibyA1 ALA 30 HB3 0.02 0.01 -0.04 -0.04 1.41 1.36 1ibyA1 PHE 31 H 0.18 0.27 0.18 -0.55 8.34 8.42 1ibyA1 PHE 31 HA 0.04 0.31 1.17 -0.75 4.62 5.38 1ibyA1 PHE 31 HB2 0.01 -0.04 0.03 -0.04 3.15 3.11 1ibyA1 PHE 31 HB3 0.01 -0.02 0.19 -0.04 3.06 3.20 1ibyA1 PHE 31 HD2 -0.00 -0.05 -0.06 -0.04 7.28 7.13 1ibyA1 PHE 31 HE2 -0.06 -0.03 -0.11 -0.04 7.38 7.14 1ibyA1 PHE 31 HZ -0.07 -0.03 -0.09 -0.04 7.32 7.09 1ibyA1 ASN 32 H -0.38 0.59 0.38 -0.55 8.53 8.58 1ibyA1 ASN 32 HA -0.06 0.20 0.88 -0.75 4.76 5.03 1ibyA1 ASN 32 HB2 -0.03 -0.11 -0.05 -0.04 2.88 2.64 1ibyA1 ASN 32 HB3 -0.00 0.11 0.10 -0.04 2.79 2.96 1ibyA1 ASN 32 HD21 0.02 -0.02 -0.15 -0.04 7.03 6.84 1ibyA1 ASN 32 HD22 -0.01 -0.05 -0.33 -0.04 7.74 7.31 1ibyA1 VAL 33 H -0.06 0.66 0.32 -0.55 8.24 8.62 1ibyA1 VAL 33 HA -0.21 0.26 1.04 -0.75 4.13 4.47 1ibyA1 VAL 33 HB -0.44 -0.08 0.10 -0.04 2.12 1.65 1ibyA1 VAL 33 HG13 -0.61 -0.00 -0.22 -0.04 0.97 0.10 1ibyA1 VAL 33 HG23 -0.24 -0.02 -0.17 -0.04 0.95 0.47 1ibyA1 LEU 34 H -0.00 0.72 0.33 -0.55 8.37 8.87 1ibyA1 LEU 34 HA 0.08 0.23 1.05 -0.75 4.35 4.95 1ibyA1 LEU 34 HB2 0.18 -0.04 -0.03 -0.04 1.64 1.71 1ibyA1 LEU 34 HB3 0.06 0.07 -0.03 -0.04 1.64 1.70 1ibyA1 LEU 34 HG 0.10 -0.04 -0.32 -0.04 1.64 1.34 1ibyA1 LEU 34 HD13 -0.20 -0.01 -0.09 -0.04 0.93 0.59 1ibyA1 LEU 34 HD23 0.01 0.05 -0.09 -0.04 0.89 0.83 1ibyA1 ASN 35 H 0.14 0.26 0.11 -0.55 8.53 8.50 1ibyA1 ASN 35 HA 0.15 0.11 0.62 -0.75 4.76 4.89 1ibyA1 ASN 35 HB2 0.16 0.00 0.08 -0.04 2.88 3.08 1ibyA1 ASN 35 HB3 0.18 0.14 -0.14 -0.04 2.79 2.92 1ibyA1 ASN 35 HD21 0.23 -0.03 -0.15 -0.04 7.03 7.05 1ibyA1 ASN 35 HD22 0.22 0.02 -0.10 -0.04 7.74 7.83 1ibyA1 GLU 36 H 0.09 0.65 0.17 -0.55 8.60 8.97 1ibyA1 GLU 36 HA 0.07 0.01 0.90 -0.75 4.29 4.51 1ibyA1 GLU 36 HB2 0.07 0.05 0.19 -0.04 2.09 2.36 1ibyA1 GLU 36 HB3 0.06 -0.02 0.04 -0.04 1.99 2.03 1ibyA1 GLU 36 HG2 0.05 -0.01 -0.11 -0.04 2.34 2.24 1ibyA1 GLU 36 HG3 0.09 -0.04 -0.61 -0.04 2.34 1.74 1ibyA1 PRO 37 HA 0.05 0.05 0.44 -0.51 4.44 4.47 1ibyA1 PRO 37 HB2 0.04 -0.00 0.09 -0.04 2.28 2.36 1ibyA1 PRO 37 HB3 0.05 0.02 0.15 -0.04 2.02 2.20 1ibyA1 PRO 37 HG2 0.06 0.00 -0.04 -0.04 2.03 2.01 1ibyA1 PRO 37 HG3 0.08 0.03 0.12 -0.04 2.03 2.22 1ibyA1 PRO 37 HD2 0.08 0.31 0.59 -0.04 3.68 4.62 1ibyA1 PRO 37 HD3 0.07 0.08 0.29 -0.04 3.65 4.05 1ibyA1 GLU 38 H 0.05 0.08 0.19 -0.55 8.60 8.37 1ibyA1 GLU 38 HA 0.08 0.13 0.55 -0.75 4.29 4.30 1ibyA1 GLU 38 HB2 0.04 -0.07 0.15 -0.04 2.09 2.17 1ibyA1 GLU 38 HB3 0.05 -0.02 0.16 -0.04 1.99 2.14 1ibyA1 GLU 38 HG2 0.08 0.01 0.12 -0.04 2.34 2.50 1ibyA1 GLU 38 HG3 0.05 -0.02 0.16 -0.04 2.34 2.49 1ibyA1 THR 39 H 0.03 0.05 0.03 -0.55 8.28 7.83 1ibyA1 THR 39 HA 0.01 0.28 1.19 -0.75 4.39 5.12 1ibyA1 THR 39 HB 0.01 -0.03 0.10 -0.04 4.32 4.36 1ibyA1 THR 39 HG23 0.00 0.00 -0.15 -0.04 1.22 1.04 1ibyA1 LEU 40 H -0.03 0.78 0.44 -0.55 8.37 9.01 1ibyA1 LEU 40 HA -0.31 0.15 0.87 -0.75 4.35 4.31 1ibyA1 LEU 40 HB2 -0.14 -0.06 0.12 -0.04 1.64 1.52 1ibyA1 LEU 40 HB3 -0.78 0.02 -0.03 -0.04 1.64 0.81 1ibyA1 LEU 40 HG -0.05 0.03 -0.35 -0.04 1.64 1.23 1ibyA1 LEU 40 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.69 1ibyA1 LEU 40 HD23 -0.38 0.08 -0.18 -0.04 0.89 0.37 1ibyA1 VAL 41 H -0.08 0.25 0.16 -0.55 8.24 8.02 1ibyA1 VAL 41 HA 0.03 0.26 1.19 -0.75 4.13 4.86 1ibyA1 VAL 41 HB 0.06 -0.01 0.13 -0.04 2.12 2.26 1ibyA1 VAL 41 HG13 0.05 -0.00 -0.06 -0.04 0.97 0.92 1ibyA1 VAL 41 HG23 0.02 -0.01 -0.16 -0.04 0.95 0.76 1ibyA1 VAL 42 H 0.08 0.86 0.45 -0.55 8.24 9.08 1ibyA1 VAL 42 HA 0.14 0.17 0.85 -0.75 4.13 4.53 1ibyA1 VAL 42 HB 0.08 -0.01 0.10 -0.04 2.12 2.25 1ibyA1 VAL 42 HG13 0.23 -0.01 -0.28 -0.04 0.97 0.87 1ibyA1 VAL 42 HG23 0.05 0.01 -0.21 -0.04 0.95 0.75 1ibyA1 LYS 43 H 0.05 0.15 0.18 -0.55 8.42 8.25 1ibyA1 LYS 43 HA 0.05 0.19 0.94 -0.75 4.32 4.76 1ibyA1 LYS 43 HB2 0.03 -0.07 0.12 -0.04 1.87 1.90 1ibyA1 LYS 43 HB3 0.03 0.20 0.00 -0.04 1.79 1.98 1ibyA1 LYS 43 HG2 0.02 0.03 -0.00 -0.04 1.46 1.47 1ibyA1 LYS 43 HG3 0.04 -0.01 -0.02 -0.04 1.46 1.42 1ibyA1 LYS 43 HD2 0.05 -0.08 -0.21 -0.04 1.69 1.41 1ibyA1 LYS 43 HD3 0.03 0.01 -0.01 -0.04 1.68 1.67 1ibyA1 LYS 43 HE2 0.02 0.02 -0.03 -0.04 2.99 2.96 1ibyA1 LYS 43 HE3 0.03 -0.04 -0.07 -0.04 2.99 2.87 1ibyA1 LYS 44 H 0.06 0.63 0.24 -0.55 8.42 8.80 1ibyA1 LYS 44 HA 0.07 0.16 0.34 -0.75 4.32 4.14 1ibyA1 LYS 44 HB2 0.09 -0.05 -0.11 -0.04 1.87 1.76 1ibyA1 LYS 44 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 1ibyA1 LYS 44 HG2 0.06 0.03 -0.24 -0.04 1.46 1.28 1ibyA1 LYS 44 HG3 0.11 -0.03 -0.32 -0.04 1.46 1.18 1ibyA1 LYS 44 HD2 0.09 -0.11 -0.09 -0.04 1.69 1.54 1ibyA1 LYS 44 HD3 0.06 -0.00 -0.07 -0.04 1.68 1.63 1ibyA1 LYS 44 HE2 0.07 0.03 -0.06 -0.04 2.99 2.99 1ibyA1 LYS 44 HE3 0.11 0.12 -0.14 -0.04 2.99 3.04 1ibyA1 GLY 45 H 0.02 0.79 0.20 -0.55 8.43 8.89 1ibyA1 GLY 45 HA2 0.01 -0.06 0.21 -0.51 4.01 3.66 1ibyA1 GLY 45 HA3 0.01 0.12 0.58 -0.51 4.01 4.20 1ibyA1 ASP 46 H -0.02 0.56 -0.31 -0.55 8.40 8.09 1ibyA1 ASP 46 HA -0.06 0.03 0.41 -0.75 4.63 4.25 1ibyA1 ASP 46 HB2 -0.02 0.13 0.14 -0.04 2.71 2.92 1ibyA1 ASP 46 HB3 -0.03 0.06 -0.10 -0.04 2.70 2.59 1ibyA1 ALA 47 H -0.12 0.15 0.19 -0.55 8.40 8.07 1ibyA1 ALA 47 HA -0.13 0.05 0.65 -0.75 4.34 4.16 1ibyA1 ALA 47 HB3 -0.15 0.01 0.08 -0.04 1.41 1.31 1ibyA1 VAL 48 H -0.38 0.83 0.41 -0.55 8.24 8.55 1ibyA1 VAL 48 HA -0.02 0.20 0.94 -0.75 4.13 4.50 1ibyA1 VAL 48 HB -1.64 -0.01 0.03 -0.04 2.12 0.46 1ibyA1 VAL 48 HG13 0.00 -0.00 -0.21 -0.04 0.97 0.71 1ibyA1 VAL 48 HG23 -0.32 0.01 -0.18 -0.04 0.95 0.42 1ibyA1 LYS 49 H -0.02 0.29 0.12 -0.55 8.42 8.26 1ibyA1 LYS 49 HA -0.04 0.28 0.92 -0.75 4.32 4.73 1ibyA1 LYS 49 HB2 -0.15 0.04 -0.19 -0.04 1.87 1.52 1ibyA1 LYS 49 HB3 -0.57 -0.04 0.04 -0.04 1.79 1.17 1ibyA1 LYS 49 HG2 -0.15 -0.06 -0.23 -0.04 1.46 0.98 1ibyA1 LYS 49 HG3 -0.07 0.02 -0.14 -0.04 1.46 1.23 1ibyA1 LYS 49 HD2 -0.02 0.02 -0.10 -0.04 1.69 1.55 1ibyA1 LYS 49 HD3 -0.27 0.02 -0.08 -0.04 1.68 1.30 1ibyA1 LYS 49 HE2 -0.08 -0.03 -0.10 -0.04 2.99 2.74 1ibyA1 LYS 49 HE3 -0.03 -0.01 -0.11 -0.04 2.99 2.79 1ibyA1 VAL 50 H 0.03 0.90 0.27 -0.55 8.24 8.88 1ibyA1 VAL 50 HA 0.09 0.12 1.06 -0.75 4.13 4.65 1ibyA1 VAL 50 HB -0.10 -0.04 0.09 -0.04 2.12 2.03 1ibyA1 VAL 50 HG13 -0.04 -0.00 -0.29 -0.04 0.97 0.60 1ibyA1 VAL 50 HG23 0.26 0.02 -0.23 -0.04 0.95 0.96 1ibyA1 VAL 51 H -0.02 0.80 0.21 -0.55 8.24 8.68 1ibyA1 VAL 51 HA -0.07 0.05 0.70 -0.75 4.13 4.07 1ibyA1 VAL 51 HB -0.03 0.07 0.24 -0.04 2.12 2.36 1ibyA1 VAL 51 HG13 -0.04 -0.01 -0.20 -0.04 0.97 0.68 1ibyA1 VAL 51 HG23 -0.06 -0.01 -0.07 -0.04 0.95 0.77 1ibyA1 VAL 52 H -0.12 0.74 0.29 -0.55 8.24 8.60 1ibyA1 VAL 52 HA -0.09 0.35 0.96 -0.75 4.13 4.60 1ibyA1 VAL 52 HB -0.19 0.00 0.19 -0.04 2.12 2.08 1ibyA1 VAL 52 HG13 -0.07 -0.01 -0.25 -0.04 0.97 0.59 1ibyA1 VAL 52 HG23 -0.69 0.01 -0.16 -0.04 0.95 0.07 1ibyA1 GLU 53 H -0.02 0.66 0.32 -0.55 8.60 9.01 1ibyA1 GLU 53 HA -0.02 0.16 0.87 -0.75 4.29 4.55 1ibyA1 GLU 53 HB2 -0.00 -0.05 0.15 -0.04 2.09 2.14 1ibyA1 GLU 53 HB3 -0.01 0.05 -0.09 -0.04 1.99 1.90 1ibyA1 GLU 53 HG2 -0.02 -0.00 -0.16 -0.04 2.34 2.12 1ibyA1 GLU 53 HG3 -0.02 0.01 -0.25 -0.04 2.34 2.04 1ibyA1 ASN 54 H -0.01 0.84 0.27 -0.55 8.53 9.08 1ibyA1 ASN 54 HA 0.01 -0.01 0.85 -0.75 4.76 4.86 1ibyA1 ASN 54 HB2 0.02 -0.06 0.00 -0.04 2.88 2.80 1ibyA1 ASN 54 HB3 0.01 0.15 0.19 -0.04 2.79 3.10 1ibyA1 ASN 54 HD21 0.05 0.33 -0.03 -0.04 7.03 7.33 1ibyA1 ASN 54 HD22 0.03 0.25 -0.47 -0.04 7.74 7.51 1ibyA1 LYS 55 H -0.03 0.70 0.41 -0.55 8.42 8.95 1ibyA1 LYS 55 HA -0.03 0.13 0.77 -0.75 4.32 4.43 1ibyA1 LYS 55 HB2 -0.07 0.09 0.13 -0.04 1.87 1.97 1ibyA1 LYS 55 HB3 -0.06 -0.05 0.16 -0.04 1.79 1.79 1ibyA1 LYS 55 HG2 -0.02 0.03 -0.16 -0.04 1.46 1.27 1ibyA1 LYS 55 HG3 -0.03 -0.04 -0.06 -0.04 1.46 1.29 1ibyA1 LYS 55 HD2 -0.03 -0.02 -0.01 -0.04 1.69 1.59 1ibyA1 LYS 55 HD3 -0.02 0.07 -0.20 -0.04 1.68 1.49 1ibyA1 LYS 55 HE2 -0.01 -0.02 -0.14 -0.04 2.99 2.77 1ibyA1 LYS 55 HE3 -0.01 -0.02 -0.07 -0.04 2.99 2.85 1ibyA1 SER 56 H -0.04 0.03 -0.05 -0.55 8.46 7.86 1ibyA1 SER 56 HA -0.10 0.03 0.52 -0.75 4.49 4.19 1ibyA1 SER 56 HB2 -0.09 -0.03 -0.08 -0.04 3.95 3.71 1ibyA1 SER 56 HB3 -0.01 0.10 -0.00 -0.04 3.93 3.98 1ibyA1 PRO 57 HA -0.01 0.13 0.45 -0.51 4.44 4.50 1ibyA1 PRO 57 HB2 0.01 0.01 0.07 -0.04 2.28 2.33 1ibyA1 PRO 57 HB3 -0.01 0.05 0.11 -0.04 2.02 2.13 1ibyA1 PRO 57 HG2 0.02 0.01 -0.03 -0.04 2.03 2.00 1ibyA1 PRO 57 HG3 0.02 0.03 0.04 -0.04 2.03 2.08 1ibyA1 PRO 57 HD2 -0.05 0.02 0.20 -0.04 3.68 3.81 1ibyA1 PRO 57 HD3 -0.06 0.18 0.22 -0.04 3.65 3.95 1ibyA1 ILE 58 H 0.01 0.08 -0.54 -0.55 8.25 7.25 1ibyA1 ILE 58 HA 0.03 0.18 0.80 -0.75 4.18 4.43 1ibyA1 ILE 58 HB 0.07 -0.06 0.10 -0.04 1.89 1.96 1ibyA1 ILE 58 HG12 0.02 -0.12 -0.13 -0.04 1.49 1.22 1ibyA1 ILE 58 HG13 0.12 0.27 -0.37 -0.04 1.21 1.19 1ibyA1 ILE 58 HG23 0.03 -0.00 -0.24 -0.04 0.93 0.68 1ibyA1 ILE 58 HD13 -0.00 -0.01 -0.08 -0.04 0.88 0.74 1ibyA1 SER 59 H 0.06 0.09 0.10 -0.55 8.46 8.17 1ibyA1 SER 59 HA 0.05 0.19 0.43 -0.75 4.49 4.40 1ibyA1 SER 59 HB2 0.05 -0.02 0.03 -0.04 3.95 3.97 1ibyA1 SER 59 HB3 0.03 0.03 -0.14 -0.04 3.93 3.81 1ibyA1 GLU 60 H 0.07 0.65 0.27 -0.55 8.60 9.05 1ibyA1 GLU 60 HA 0.26 0.13 0.89 -0.75 4.29 4.82 1ibyA1 GLU 60 HB2 0.12 0.02 0.03 -0.04 2.09 2.21 1ibyA1 GLU 60 HB3 0.27 0.04 -0.04 -0.04 1.99 2.22 1ibyA1 GLU 60 HG2 0.10 0.25 -0.35 -0.04 2.34 2.30 1ibyA1 GLU 60 HG3 0.06 -0.09 -0.10 -0.04 2.34 2.17 1ibyA1 GLY 61 H 0.07 0.10 0.16 -0.55 8.43 8.21 1ibyA1 GLY 61 HA2 -0.05 0.40 1.03 -0.51 4.01 4.87 1ibyA1 GLY 61 HA3 -0.19 -0.22 0.39 -0.51 4.01 3.48 1ibyA1 PHE 62 H -0.04 0.62 0.20 -0.55 8.34 8.57 1ibyA1 PHE 62 HA -0.15 0.16 0.62 -0.75 4.62 4.49 1ibyA1 PHE 62 HB2 -0.03 0.03 -0.26 -0.04 3.15 2.85 1ibyA1 PHE 62 HB3 -0.06 -0.08 0.04 -0.04 3.06 2.93 1ibyA1 PHE 62 HD2 -0.01 -0.02 -0.21 -0.04 7.28 6.99 1ibyA1 PHE 62 HE2 0.05 0.01 -0.19 -0.04 7.38 7.21 1ibyA1 PHE 62 HZ 0.07 0.00 -0.18 -0.04 7.32 7.17 1ibyA1 SER 63 H -0.61 0.62 0.27 -0.55 8.46 8.20 1ibyA1 SER 63 HA -0.24 0.22 0.82 -0.75 4.49 4.54 1ibyA1 SER 63 HB2 -1.69 -0.01 0.02 -0.04 3.95 2.22 1ibyA1 SER 63 HB3 -0.42 0.04 0.06 -0.04 3.93 3.57 1ibyA1 ILE 64 H -0.11 0.73 0.09 -0.55 8.25 8.42 1ibyA1 ILE 64 HA 0.09 0.35 0.72 -0.75 4.18 4.58 1ibyA1 ILE 64 HB -0.19 -0.06 0.07 -0.04 1.89 1.67 1ibyA1 ILE 64 HG12 -0.16 0.15 -0.10 -0.04 1.49 1.34 1ibyA1 ILE 64 HG13 -0.30 -0.10 -0.65 -0.04 1.21 0.13 1ibyA1 ILE 64 HG23 0.09 -0.01 -0.13 -0.04 0.93 0.84 1ibyA1 ILE 64 HD13 0.00 0.00 -0.18 -0.04 0.88 0.67 1ibyA1 ASP 65 H 0.23 0.24 0.04 -0.55 8.40 8.37 1ibyA1 ASP 65 HA 0.04 0.09 0.37 -0.75 4.63 4.37 1ibyA1 ASP 65 HB2 0.04 -0.04 0.13 -0.04 2.71 2.79 1ibyA1 ASP 65 HB3 0.02 0.06 -0.00 -0.04 2.70 2.73 1ibyA1 ALA 66 H -0.17 0.09 -0.13 -0.55 8.40 7.64 1ibyA1 ALA 66 HA -0.36 0.08 0.32 -0.75 4.34 3.62 1ibyA1 ALA 66 HB3 -1.09 0.01 -0.01 -0.04 1.41 0.29 1ibyA1 PHE 67 H -0.28 0.26 -0.50 -0.55 8.34 7.27 1ibyA1 PHE 67 HA -0.11 0.25 0.96 -0.75 4.62 4.97 1ibyA1 PHE 67 HB2 -0.56 -0.01 -0.03 -0.04 3.15 2.50 1ibyA1 PHE 67 HB3 -0.08 0.01 0.10 -0.04 3.06 3.05 1ibyA1 PHE 67 HD2 -0.18 0.04 -0.06 -0.04 7.28 7.04 1ibyA1 PHE 67 HE2 -0.31 -0.08 -0.08 -0.04 7.38 6.86 1ibyA1 PHE 67 HZ -0.27 0.31 -0.06 -0.04 7.32 7.26 1ibyA1 GLY 68 H -0.09 0.58 -0.09 -0.55 8.43 8.28 1ibyA1 GLY 68 HA2 -0.03 0.02 0.28 -0.51 4.01 3.77 1ibyA1 GLY 68 HA3 -0.00 0.03 0.35 -0.51 4.01 3.87 1ibyA1 VAL 69 H -0.09 0.35 -0.29 -0.55 8.24 7.66 1ibyA1 VAL 69 HA -0.03 0.18 0.73 -0.75 4.13 4.26 1ibyA1 VAL 69 HB -0.17 -0.13 0.08 -0.04 2.12 1.86 1ibyA1 VAL 69 HG13 0.11 0.02 -0.21 -0.04 0.97 0.85 1ibyA1 VAL 69 HG23 -0.41 0.05 -0.19 -0.04 0.95 0.36 1ibyA1 GLN 70 H -0.02 0.29 -0.01 -0.55 8.47 8.17 1ibyA1 GLN 70 HA -0.16 0.05 0.63 -0.75 4.36 4.12 1ibyA1 GLN 70 HB2 -0.07 0.01 -0.24 -0.04 2.15 1.81 1ibyA1 GLN 70 HB3 -0.05 0.04 0.10 -0.04 2.02 2.06 1ibyA1 GLN 70 HG2 -0.13 0.00 -0.17 -0.04 2.40 2.06 1ibyA1 GLN 70 HG3 -0.24 -0.05 -0.02 -0.04 2.39 2.04 1ibyA1 GLN 70 HE21 -0.04 0.01 -0.05 -0.04 6.97 6.84 1ibyA1 GLN 70 HE22 -0.10 -0.02 -0.10 -0.04 7.69 7.44 1ibyA1 GLU 71 H -0.02 0.70 0.21 -0.55 8.60 8.94 1ibyA1 GLU 71 HA -0.02 0.23 1.02 -0.75 4.29 4.76 1ibyA1 GLU 71 HB2 0.07 0.02 0.02 -0.04 2.09 2.16 1ibyA1 GLU 71 HB3 0.01 0.03 -0.03 -0.04 1.99 1.95 1ibyA1 GLU 71 HG2 0.04 -0.14 -0.17 -0.04 2.34 2.03 1ibyA1 GLU 71 HG3 0.03 0.02 -0.07 -0.04 2.34 2.28 1ibyA1 VAL 72 H -0.02 0.28 0.14 -0.55 8.24 8.09 1ibyA1 VAL 72 HA -0.02 0.25 0.89 -0.75 4.13 4.49 1ibyA1 VAL 72 HB -0.02 -0.01 0.08 -0.04 2.12 2.13 1ibyA1 VAL 72 HG13 -0.01 -0.01 -0.28 -0.04 0.97 0.63 1ibyA1 VAL 72 HG23 -0.06 -0.01 -0.24 -0.04 0.95 0.60 1ibyA1 ILE 73 H 0.03 0.81 0.23 -0.55 8.25 8.77 1ibyA1 ILE 73 HA -0.00 0.12 0.83 -0.75 4.18 4.37 1ibyA1 ILE 73 HB 0.03 -0.05 0.06 -0.04 1.89 1.88 1ibyA1 ILE 73 HG12 -0.04 0.07 -0.10 -0.04 1.49 1.38 1ibyA1 ILE 73 HG13 -0.02 -0.01 -0.21 -0.04 1.21 0.93 1ibyA1 ILE 73 HG23 -0.01 0.07 -0.19 -0.04 0.93 0.76 1ibyA1 ILE 73 HD13 0.04 -0.02 -0.28 -0.04 0.88 0.58 1ibyA1 LYS 74 H 0.00 0.14 0.07 -0.55 8.42 8.08 1ibyA1 LYS 74 HA 0.02 -0.04 0.36 -0.75 4.32 3.89 1ibyA1 LYS 74 HB2 0.00 0.01 0.02 -0.04 1.87 1.86 1ibyA1 LYS 74 HB3 0.01 0.07 0.03 -0.04 1.79 1.85 1ibyA1 LYS 74 HG2 0.00 -0.02 0.01 -0.04 1.46 1.41 1ibyA1 LYS 74 HG3 0.00 0.00 0.05 -0.04 1.46 1.47 1ibyA1 LYS 74 HD2 -0.00 0.01 0.02 -0.04 1.69 1.67 1ibyA1 LYS 74 HD3 0.00 0.02 0.00 -0.04 1.68 1.67 1ibyA1 LYS 74 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1ibyA1 LYS 74 HE3 0.00 -0.01 0.00 -0.04 2.99 2.94 1ibyA1 ALA 75 H 0.02 -0.01 -0.05 -0.55 8.40 7.81 1ibyA1 ALA 75 HA 0.01 0.18 0.22 -0.75 4.34 4.00 1ibyA1 ALA 75 HB3 0.01 -0.06 -0.26 -0.04 1.41 1.06 1ibyA1 GLY 76 H -0.01 0.34 0.15 -0.55 8.43 8.38 1ibyA1 GLY 76 HA2 -0.01 0.06 0.43 -0.51 4.01 3.97 1ibyA1 GLY 76 HA3 -0.01 -0.05 0.36 -0.51 4.01 3.80 1ibyA1 GLU 77 H -0.00 0.45 -0.39 -0.55 8.60 8.12 1ibyA1 GLU 77 HA -0.01 0.19 0.98 -0.75 4.29 4.69 1ibyA1 GLU 77 HB2 -0.00 0.02 -0.05 -0.04 2.09 2.02 1ibyA1 GLU 77 HB3 -0.01 -0.05 0.08 -0.04 1.99 1.97 1ibyA1 GLU 77 HG2 -0.00 0.04 -0.14 -0.04 2.34 2.20 1ibyA1 GLU 77 HG3 -0.00 0.20 -0.29 -0.04 2.34 2.21 1ibyA1 THR 78 H -0.01 0.19 0.20 -0.55 8.28 8.11 1ibyA1 THR 78 HA -0.03 0.35 1.12 -0.75 4.39 5.08 1ibyA1 THR 78 HB -0.02 -0.03 0.06 -0.04 4.32 4.29 1ibyA1 THR 78 HG23 -0.03 -0.01 -0.30 -0.04 1.22 0.83 1ibyA1 LYS 79 H -0.05 0.71 0.31 -0.55 8.42 8.83 1ibyA1 LYS 79 HA -0.03 0.14 0.91 -0.75 4.32 4.58 1ibyA1 LYS 79 HB2 -0.03 -0.02 -0.14 -0.04 1.87 1.64 1ibyA1 LYS 79 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 1ibyA1 LYS 79 HG2 -0.03 0.04 -0.20 -0.04 1.46 1.23 1ibyA1 LYS 79 HG3 -0.02 0.02 0.08 -0.04 1.46 1.50 1ibyA1 LYS 79 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1ibyA1 LYS 79 HD3 -0.02 -0.08 -0.13 -0.04 1.68 1.41 1ibyA1 LYS 79 HE2 -0.00 0.01 -0.00 -0.04 2.99 2.95 1ibyA1 LYS 79 HE3 -0.01 0.01 0.04 -0.04 2.99 2.99 1ibyA1 THR 80 H -0.03 0.18 0.14 -0.55 8.28 8.02 1ibyA1 THR 80 HA -0.06 0.22 0.92 -0.75 4.39 4.72 1ibyA1 THR 80 HB -0.03 0.02 -0.10 -0.04 4.32 4.17 1ibyA1 THR 80 HG23 -0.04 -0.00 -0.08 -0.04 1.22 1.05 1ibyA1 ILE 81 H -0.06 0.83 0.35 -0.55 8.25 8.82 1ibyA1 ILE 81 HA 0.04 0.15 0.90 -0.75 4.18 4.52 1ibyA1 ILE 81 HB -0.04 -0.03 0.12 -0.04 1.89 1.89 1ibyA1 ILE 81 HG12 -0.02 0.02 -0.18 -0.04 1.49 1.27 1ibyA1 ILE 81 HG13 -0.14 0.07 -0.25 -0.04 1.21 0.84 1ibyA1 ILE 81 HG23 0.22 -0.00 -0.18 -0.04 0.93 0.93 1ibyA1 ILE 81 HD13 -0.28 -0.01 -0.11 -0.04 0.88 0.43 1ibyA1 SER 82 H 0.11 0.24 0.18 -0.55 8.46 8.45 1ibyA1 SER 82 HA 0.05 0.44 1.16 -0.75 4.49 5.38 1ibyA1 SER 82 HB2 0.03 0.03 0.01 -0.04 3.95 3.97 1ibyA1 SER 82 HB3 0.02 -0.04 -0.08 -0.04 3.93 3.79 1ibyA1 PHE 83 H -0.27 0.67 0.37 -0.55 8.34 8.56 1ibyA1 PHE 83 HA 0.01 0.09 0.51 -0.75 4.62 4.48 1ibyA1 PHE 83 HB2 0.01 0.03 0.08 -0.04 3.15 3.23 1ibyA1 PHE 83 HB3 0.04 0.15 -0.13 -0.04 3.06 3.08 1ibyA1 PHE 83 HD2 -0.22 0.02 -0.51 -0.04 7.28 6.53 1ibyA1 PHE 83 HE2 -0.28 -0.01 -0.24 -0.04 7.38 6.81 1ibyA1 PHE 83 HZ 0.01 -0.01 -0.19 -0.04 7.32 7.09 1ibyA1 THR 84 H 0.12 0.21 0.16 -0.55 8.28 8.23 1ibyA1 THR 84 HA -0.18 0.25 1.00 -0.75 4.39 4.71 1ibyA1 THR 84 HB 0.04 -0.04 0.13 -0.04 4.32 4.41 1ibyA1 THR 84 HG23 -0.02 0.02 -0.31 -0.04 1.22 0.88 1ibyA1 ALA 85 H -0.26 0.63 0.10 -0.55 8.40 8.33 1ibyA1 ALA 85 HA -1.05 0.07 0.48 -0.75 4.34 3.09 1ibyA1 ALA 85 HB3 -0.17 0.03 0.03 -0.04 1.41 1.26 1ibyA1 ASP 86 H 0.15 0.54 0.06 -0.55 8.40 8.60 1ibyA1 ASP 86 HA 0.09 0.03 0.51 -0.75 4.63 4.50 1ibyA1 ASP 86 HB2 0.09 -0.01 0.13 -0.04 2.71 2.89 1ibyA1 ASP 86 HB3 0.09 -0.00 -0.01 -0.04 2.70 2.74 1ibyA1 LYS 87 H 0.44 0.13 -0.45 -0.55 8.42 7.99 1ibyA1 LYS 87 HA 0.18 0.14 0.84 -0.75 4.32 4.72 1ibyA1 LYS 87 HB2 0.01 -0.05 -0.03 -0.04 1.87 1.76 1ibyA1 LYS 87 HB3 0.17 0.08 -0.03 -0.04 1.79 1.96 1ibyA1 LYS 87 HG2 0.08 0.08 -0.05 -0.04 1.46 1.52 1ibyA1 LYS 87 HG3 0.13 -0.10 -0.41 -0.04 1.46 1.04 1ibyA1 LYS 87 HD2 -0.04 -0.01 -0.02 -0.04 1.69 1.58 1ibyA1 LYS 87 HD3 -0.04 0.00 -0.02 -0.04 1.68 1.58 1ibyA1 LYS 87 HE2 -0.37 0.04 -0.00 -0.04 2.99 2.61 1ibyA1 LYS 87 HE3 -0.73 -0.11 -0.06 -0.04 2.99 2.06 1ibyA1 ALA 88 H 0.18 0.11 0.08 -0.55 8.40 8.22 1ibyA1 ALA 88 HA 0.25 0.15 0.53 -0.75 4.34 4.52 1ibyA1 ALA 88 HB3 0.10 -0.01 0.04 -0.04 1.41 1.49 1ibyA1 GLY 89 H 0.12 0.65 0.40 -0.55 8.43 9.05 1ibyA1 GLY 89 HA2 -0.13 -0.01 0.31 -0.51 4.01 3.67 1ibyA1 GLY 89 HA3 -0.35 0.18 0.79 -0.51 4.01 4.12 1ibyA1 ALA 90 H -0.60 0.25 0.17 -0.55 8.40 7.67 1ibyA1 ALA 90 HA -0.22 0.22 0.98 -0.75 4.34 4.56 1ibyA1 ALA 90 HB3 -0.16 0.00 0.04 -0.04 1.41 1.25 1ibyA1 PHE 91 H 0.04 0.80 0.31 -0.55 8.34 8.93 1ibyA1 PHE 91 HA -0.01 0.14 1.05 -0.75 4.62 5.05 1ibyA1 PHE 91 HB2 0.14 0.01 0.05 -0.04 3.15 3.31 1ibyA1 PHE 91 HB3 0.01 -0.10 0.02 -0.04 3.06 2.96 1ibyA1 PHE 91 HD2 0.10 0.04 -0.11 -0.04 7.28 7.27 1ibyA1 PHE 91 HE2 0.09 0.07 -0.19 -0.04 7.38 7.31 1ibyA1 PHE 91 HZ 0.06 0.18 -0.55 -0.04 7.32 6.97 1ibyA1 THR 92 H 0.07 0.11 0.17 -0.55 8.28 8.08 1ibyA1 THR 92 HA 0.04 0.24 0.62 -0.75 4.39 4.54 1ibyA1 THR 92 HB -0.11 -0.09 0.12 -0.04 4.32 4.20 1ibyA1 THR 92 HG23 -0.02 0.03 -0.14 -0.04 1.22 1.05 1ibyA1 ILE 93 H 0.05 0.61 0.09 -0.55 8.25 8.44 1ibyA1 ILE 93 HA -0.10 0.29 0.86 -0.75 4.18 4.47 1ibyA1 ILE 93 HB -0.05 -0.12 0.05 -0.04 1.89 1.74 1ibyA1 ILE 93 HG12 -0.10 0.01 -0.15 -0.04 1.49 1.20 1ibyA1 ILE 93 HG13 0.03 -0.06 -0.27 -0.04 1.21 0.87 1ibyA1 ILE 93 HG23 -0.60 0.01 -0.15 -0.04 0.93 0.14 1ibyA1 ILE 93 HD13 0.05 0.04 -0.20 -0.04 0.88 0.73 1ibyA1 TRP 94 H -0.05 0.58 0.28 -0.55 7.97 8.23 1ibyA1 TRP 94 HA -0.19 0.26 0.94 -0.75 4.62 4.87 1ibyA1 TRP 94 HB2 -0.11 0.06 0.03 -0.04 3.23 3.17 1ibyA1 TRP 94 HB3 -0.10 0.01 -0.25 -0.04 3.23 2.85 1ibyA1 TRP 94 HD1 -0.12 0.25 -0.15 -0.04 7.22 7.15 1ibyA1 TRP 94 HE1 -0.08 -0.15 -0.12 -0.04 10.20 9.80 1ibyA1 TRP 94 HE3 -0.07 0.18 -0.23 -0.04 7.59 7.43 1ibyA1 TRP 94 HZ2 -0.05 -0.01 -0.06 -0.04 7.44 7.27 1ibyA1 TRP 94 HZ3 -0.05 0.08 -0.05 -0.04 7.13 7.08 1ibyA1 TRP 94 HH2 -0.04 0.03 -0.04 -0.04 7.19 7.09 1ibyA1 CYS 95 H -0.09 0.33 0.09 -0.55 8.50 8.29 1ibyA1 CYS 95 HA -0.43 0.05 0.59 -0.75 4.58 4.04 1ibyA1 CYS 95 HB2 -1.09 0.19 0.05 -0.04 2.97 2.08 1ibyA1 CYS 95 HB3 -0.37 0.15 0.17 -0.04 2.97 2.88 1ibyA1 GLN 96 H -0.65 0.15 0.03 -0.55 8.47 7.45 1ibyA1 GLN 96 HA -0.50 0.16 0.44 -0.75 4.36 3.71 1ibyA1 GLN 96 HB2 -0.36 0.04 0.04 -0.04 2.15 1.84 1ibyA1 GLN 96 HB3 -1.09 -0.01 -0.01 -0.04 2.02 0.87 1ibyA1 GLN 96 HG2 -0.27 0.04 -0.35 -0.04 2.40 1.78 1ibyA1 GLN 96 HG3 -0.24 0.04 -0.14 -0.04 2.39 2.01 1ibyA1 GLN 96 HE21 -0.17 0.24 -0.32 -0.04 6.97 6.68 1ibyA1 GLN 96 HE22 -0.16 0.02 -0.26 -0.04 7.69 7.25 1ibyA1 LEU 97 H -0.31 -0.09 -0.30 -0.55 8.37 7.12 1ibyA1 LEU 97 HA -0.19 0.20 0.60 -0.75 4.35 4.21 1ibyA1 LEU 97 HB2 -0.87 -0.05 -0.03 -0.04 1.64 0.65 1ibyA1 LEU 97 HB3 -0.50 0.06 -0.05 -0.04 1.64 1.10 1ibyA1 LEU 97 HG -0.22 -0.14 -0.13 -0.04 1.64 1.11 1ibyA1 LEU 97 HD13 -0.09 -0.00 -0.34 -0.04 0.93 0.46 1ibyA1 LEU 97 HD23 -0.12 0.03 -0.18 -0.04 0.89 0.58 1ibyA1 HIS 98 H -0.12 0.09 -0.16 -0.55 8.41 7.68 1ibyA1 HIS 98 HA 0.09 0.25 0.91 -0.75 4.63 5.13 1ibyA1 HIS 98 HB2 0.20 -0.02 -0.02 -0.04 3.26 3.38 1ibyA1 HIS 98 HB3 0.15 0.04 0.07 -0.04 3.20 3.42 1ibyA1 HIS 98 HD2 0.08 0.10 -0.16 -0.04 6.97 6.94 1ibyA1 HIS 98 HE1 0.11 0.21 0.07 -0.04 7.75 8.10 1ibyA1 PRO 99 HA 0.12 0.06 0.46 -0.51 4.44 4.57 1ibyA1 PRO 99 HB2 0.12 -0.05 0.10 -0.04 2.28 2.41 1ibyA1 PRO 99 HB3 0.09 0.05 0.10 -0.04 2.02 2.22 1ibyA1 PRO 99 HG2 0.10 0.07 0.09 -0.04 2.03 2.24 1ibyA1 PRO 99 HG3 0.10 0.08 0.08 -0.04 2.03 2.25 1ibyA1 PRO 99 HD2 0.20 0.07 0.20 -0.04 3.68 4.11 1ibyA1 PRO 99 HD3 0.19 0.20 0.22 -0.04 3.65 4.23 1ibyA1 LYS 100 H 0.11 0.14 0.22 -0.55 8.42 8.34 1ibyA1 LYS 100 HA 0.15 0.32 0.48 -0.75 4.32 4.51 1ibyA1 LYS 100 HB2 0.05 -0.06 0.12 -0.04 1.87 1.94 1ibyA1 LYS 100 HB3 0.06 0.03 0.12 -0.04 1.79 1.96 1ibyA1 LYS 100 HG2 0.21 0.02 0.12 -0.04 1.46 1.77 1ibyA1 LYS 100 HG3 0.17 0.03 0.13 -0.04 1.46 1.74 1ibyA1 LYS 100 HD2 -0.08 -0.02 0.04 -0.04 1.69 1.59 1ibyA1 LYS 100 HD3 -0.08 -0.00 0.04 -0.04 1.68 1.59 1ibyA1 LYS 100 HE2 -0.59 -0.04 -0.04 -0.04 2.99 2.29 1ibyA1 LYS 100 HE3 -0.18 0.04 -0.00 -0.04 2.99 2.81 1ibyA1 ASN 101 H 0.09 0.01 -0.36 -0.55 8.53 7.72 1ibyA1 ASN 101 HA 0.07 0.24 0.78 -0.75 4.76 5.09 1ibyA1 ASN 101 HB2 0.04 0.04 0.14 -0.04 2.88 3.06 1ibyA1 ASN 101 HB3 0.04 -0.03 0.02 -0.04 2.79 2.77 1ibyA1 ASN 101 HD21 0.04 -0.01 -0.02 -0.04 7.03 7.01 1ibyA1 ASN 101 HD22 0.04 0.02 0.02 -0.04 7.74 7.77 1ibyA1 ILE 102 H 0.14 0.39 -0.41 -0.55 8.25 7.82 1ibyA1 ILE 102 HA 0.13 0.25 0.90 -0.75 4.18 4.71 1ibyA1 ILE 102 HB 0.19 0.07 0.17 -0.04 1.89 2.28 1ibyA1 ILE 102 HG12 0.12 -0.14 -0.11 -0.04 1.49 1.32 1ibyA1 ILE 102 HG13 0.14 -0.03 0.03 -0.04 1.21 1.31 1ibyA1 ILE 102 HG23 0.25 0.02 -0.12 -0.04 0.93 1.04 1ibyA1 ILE 102 HD13 0.16 0.06 0.06 -0.04 0.88 1.11 1ibyA1 HIS 103 H 0.26 0.53 0.08 -0.55 8.41 8.73 1ibyA1 HIS 103 HA 0.07 0.20 0.91 -0.75 4.63 5.06 1ibyA1 HIS 103 HB2 0.17 -0.09 0.05 -0.04 3.26 3.36 1ibyA1 HIS 103 HB3 0.18 0.01 0.13 -0.04 3.20 3.48 1ibyA1 HIS 103 HD2 0.09 0.33 -0.32 -0.04 6.97 7.03 1ibyA1 HIS 103 HE1 0.11 -0.01 -0.07 -0.04 7.75 7.74 1ibyA1 LEU 104 H 0.17 0.32 0.12 -0.55 8.37 8.43 1ibyA1 LEU 104 HA 0.12 0.34 0.49 -0.75 4.35 4.55 1ibyA1 LEU 104 HB2 0.10 -0.09 0.17 -0.04 1.64 1.77 1ibyA1 LEU 104 HB3 0.07 0.06 0.10 -0.04 1.64 1.82 1ibyA1 LEU 104 HG 0.07 0.07 -0.04 -0.04 1.64 1.69 1ibyA1 LEU 104 HD13 0.02 -0.03 0.01 -0.04 0.93 0.89 1ibyA1 LEU 104 HD23 0.06 0.04 -0.00 -0.04 0.89 0.95 1ibyA1 PRO 105 HA 0.08 0.13 0.76 -0.51 4.44 4.90 1ibyA1 PRO 105 HB2 0.03 -0.02 0.08 -0.04 2.28 2.32 1ibyA1 PRO 105 HB3 0.08 -0.03 0.15 -0.04 2.02 2.19 1ibyA1 PRO 105 HG2 0.02 -0.06 0.13 -0.04 2.03 2.08 1ibyA1 PRO 105 HG3 0.10 -0.01 0.20 -0.04 2.03 2.29 1ibyA1 PRO 105 HD2 0.05 0.01 0.27 -0.04 3.68 3.97 1ibyA1 PRO 105 HD3 0.08 0.56 0.42 -0.04 3.65 4.68 1ibyA1 GLY 106 H 0.04 0.69 0.46 -0.55 8.43 9.07 1ibyA1 GLY 106 HA2 0.04 0.10 0.86 -0.51 4.01 4.50 1ibyA1 GLY 106 HA3 0.04 0.22 0.53 -0.51 4.01 4.29 1ibyA1 THR 107 H 0.03 0.51 0.32 -0.55 8.28 8.59 1ibyA1 THR 107 HA 0.04 0.20 1.01 -0.75 4.39 4.89 1ibyA1 THR 107 HB 0.01 -0.07 -0.01 -0.04 4.32 4.22 1ibyA1 THR 107 HG23 0.00 -0.01 -0.26 -0.04 1.22 0.91 1ibyA1 LEU 108 H 0.14 0.88 0.34 -0.55 8.37 9.17 1ibyA1 LEU 108 HA 0.08 0.21 0.97 -0.75 4.35 4.87 1ibyA1 LEU 108 HB2 0.19 -0.00 -0.01 -0.04 1.64 1.77 1ibyA1 LEU 108 HB3 0.34 -0.05 0.14 -0.04 1.64 2.03 1ibyA1 LEU 108 HG 0.34 -0.00 -0.42 -0.04 1.64 1.51 1ibyA1 LEU 108 HD13 0.13 0.04 -0.12 -0.04 0.93 0.94 1ibyA1 LEU 108 HD23 0.37 -0.02 -0.16 -0.04 0.89 1.04 1ibyA1 ASN 109 H 0.07 0.92 0.42 -0.55 8.53 9.39 1ibyA1 ASN 109 HA 0.07 0.22 1.15 -0.75 4.76 5.45 1ibyA1 ASN 109 HB2 0.04 -0.01 0.20 -0.04 2.88 3.06 1ibyA1 ASN 109 HB3 0.03 -0.01 0.01 -0.04 2.79 2.78 1ibyA1 ASN 109 HD21 0.00 -0.01 -0.14 -0.04 7.03 6.84 1ibyA1 ASN 109 HD22 0.01 0.05 -0.14 -0.04 7.74 7.62 1ibyA1 VAL 110 H 0.18 0.76 0.30 -0.55 8.24 8.92 1ibyA1 VAL 110 HA 0.14 0.26 0.85 -0.75 4.13 4.63 1ibyA1 VAL 110 HB 0.43 -0.09 0.29 -0.04 2.12 2.70 1ibyA1 VAL 110 HG13 0.16 0.00 -0.38 -0.04 0.97 0.71 1ibyA1 VAL 110 HG23 0.40 0.00 -0.22 -0.04 0.95 1.09 1ibyA1 VAL 111 H 0.08 0.71 0.33 -0.55 8.24 8.81 1ibyA1 VAL 111 HA 0.05 0.11 0.82 -0.75 4.13 4.36 1ibyA1 VAL 111 HB 0.04 -0.07 0.08 -0.04 2.12 2.12 1ibyA1 VAL 111 HG13 0.04 0.02 -0.08 -0.04 0.97 0.90 1ibyA1 VAL 111 HG23 0.05 0.08 -0.06 -0.04 0.95 0.97 1ibyA1 GLU 112 H 0.04 0.14 0.10 -0.55 8.60 8.34 1ibyA1 GLU 112 HA 0.05 0.12 0.37 -0.75 4.29 4.08 1ibyA1 GLU 112 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 1ibyA1 GLU 112 HB3 0.03 0.06 0.09 -0.04 1.99 2.12 1ibyA1 GLU 112 HG2 0.04 -0.04 0.04 -0.04 2.34 2.35 1ibyA1 GLU 112 HG3 0.03 0.03 0.04 -0.04 2.34 2.40