============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 38 1.000 0.503 -0.112 -3.732 -99.200 -91.000 TYR 42 0.840 -4.235 13.852 -9.558 -99.200 -91.000 TRP 51 1.040 -0.780 3.580 0.583 -99.200 -91.000 TRP6 51 1.020 -0.902 4.575 -1.540 -99.200 -91.000 TRP 66 1.040 -14.468 -7.456 -3.354 -99.200 -91.000 TRP6 66 1.020 -12.160 -7.706 -3.709 -99.200 -91.000 HIS 70 0.900 -1.242 -4.913 4.678 -99.200 -91.000 PHE 89 1.000 -6.122 -26.922 0.479 -99.200 -91.000 TYR 92 0.840 -9.911 -15.231 1.253 -99.200 -91.000 PHE 94 1.000 -5.019 -11.314 -1.582 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wisA12 GLY 1 HA2 -0.00 -0.07 0.15 -0.51 4.01 3.58 1wisA12 GLY 1 HA3 -0.00 -0.05 0.13 -0.51 4.01 3.58 1wisA12 SER 2 H -0.00 -0.08 0.10 -0.55 8.46 7.93 1wisA12 SER 2 HA -0.00 0.30 0.99 -0.75 4.49 5.03 1wisA12 SER 2 HB2 -0.00 -0.06 -0.09 -0.04 3.95 3.76 1wisA12 SER 2 HB3 -0.00 0.05 0.01 -0.04 3.93 3.95 1wisA12 SER 3 H -0.00 -0.04 0.12 -0.55 8.46 7.99 1wisA12 SER 3 HA -0.00 -0.01 0.36 -0.75 4.49 4.09 1wisA12 SER 3 HB2 -0.00 0.17 -0.20 -0.04 3.95 3.88 1wisA12 SER 3 HB3 -0.00 0.05 0.12 -0.04 3.93 4.05 1wisA12 GLY 4 H -0.00 0.06 -0.03 -0.55 8.43 7.91 1wisA12 GLY 4 HA2 0.00 0.19 0.69 -0.51 4.01 4.38 1wisA12 GLY 4 HA3 0.00 -0.04 0.25 -0.51 4.01 3.72 1wisA12 SER 5 H 0.00 0.03 0.11 -0.55 8.46 8.05 1wisA12 SER 5 HA 0.00 0.08 0.43 -0.75 4.49 4.24 1wisA12 SER 5 HB2 0.00 -0.05 0.14 -0.04 3.95 4.01 1wisA12 SER 5 HB3 0.00 0.08 0.05 -0.04 3.93 4.02 1wisA12 SER 6 H 0.00 0.03 0.17 -0.55 8.46 8.11 1wisA12 SER 6 HA 0.00 0.15 0.43 -0.75 4.49 4.32 1wisA12 SER 6 HB2 0.00 -0.07 0.04 -0.04 3.95 3.88 1wisA12 SER 6 HB3 0.00 0.05 0.11 -0.04 3.93 4.05 1wisA12 GLY 7 H -0.00 0.07 0.00 -0.55 8.43 7.95 1wisA12 GLY 7 HA2 -0.00 0.15 0.47 -0.51 4.01 4.12 1wisA12 GLY 7 HA3 -0.00 -0.07 0.33 -0.51 4.01 3.76 1wisA12 THR 8 H -0.00 -0.07 0.14 -0.55 8.28 7.80 1wisA12 THR 8 HA -0.00 0.27 0.87 -0.75 4.39 4.78 1wisA12 THR 8 HB -0.00 0.04 0.01 -0.04 4.32 4.32 1wisA12 THR 8 HG23 -0.00 0.00 -0.20 -0.04 1.22 0.98 1wisA12 ILE 9 H -0.00 -0.06 0.17 -0.55 8.25 7.81 1wisA12 ILE 9 HA -0.00 0.16 0.59 -0.75 4.18 4.17 1wisA12 ILE 9 HB -0.00 -0.05 0.23 -0.04 1.89 2.03 1wisA12 ILE 9 HG12 -0.00 0.04 0.04 -0.04 1.49 1.53 1wisA12 ILE 9 HG13 -0.00 -0.00 -0.02 -0.04 1.21 1.15 1wisA12 ILE 9 HG23 -0.00 0.02 -0.09 -0.04 0.93 0.82 1wisA12 ILE 9 HD13 -0.00 -0.01 0.06 -0.04 0.88 0.89 1wisA12 SER 10 H -0.00 0.16 0.12 -0.55 8.46 8.19 1wisA12 SER 10 HA -0.00 0.12 0.29 -0.75 4.49 4.14 1wisA12 SER 10 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 1wisA12 SER 10 HB3 -0.00 0.26 -0.06 -0.04 3.93 4.09 1wisA12 SER 11 H -0.00 0.19 -0.07 -0.55 8.46 8.03 1wisA12 SER 11 HA -0.00 0.06 0.45 -0.75 4.49 4.24 1wisA12 SER 11 HB2 -0.00 -0.22 -0.34 -0.04 3.95 3.35 1wisA12 SER 11 HB3 -0.00 0.07 0.20 -0.04 3.93 4.16 1wisA12 GLY 12 H -0.00 0.07 0.04 -0.55 8.43 7.99 1wisA12 GLY 12 HA2 -0.00 0.07 0.41 -0.51 4.01 3.98 1wisA12 GLY 12 HA3 -0.00 0.02 0.37 -0.51 4.01 3.89 1wisA12 VAL 13 H -0.00 0.13 0.15 -0.55 8.24 7.97 1wisA12 VAL 13 HA 0.00 0.27 0.94 -0.75 4.13 4.59 1wisA12 VAL 13 HB 0.00 -0.07 0.07 -0.04 2.12 2.08 1wisA12 VAL 13 HG13 0.01 0.07 -0.02 -0.04 0.97 0.98 1wisA12 VAL 13 HG23 0.00 0.02 -0.12 -0.04 0.95 0.82 1wisA12 PRO 14 HA -0.01 0.08 0.53 -0.51 4.44 4.53 1wisA12 PRO 14 HB2 -0.00 0.16 -0.00 -0.04 2.28 2.39 1wisA12 PRO 14 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 1wisA12 PRO 14 HG2 0.00 0.04 0.06 -0.04 2.03 2.08 1wisA12 PRO 14 HG3 -0.00 0.02 0.06 -0.04 2.03 2.07 1wisA12 PRO 14 HD2 0.00 0.07 0.20 -0.04 3.68 3.91 1wisA12 PRO 14 HD3 0.00 0.19 0.21 -0.04 3.65 4.00 1wisA12 PRO 15 HA -0.01 0.11 0.55 -0.51 4.44 4.59 1wisA12 PRO 15 HB2 -0.03 0.09 0.00 -0.04 2.28 2.29 1wisA12 PRO 15 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 1wisA12 PRO 15 HG2 -0.03 0.01 -0.07 -0.04 2.03 1.90 1wisA12 PRO 15 HG3 -0.03 -0.02 0.02 -0.04 2.03 1.97 1wisA12 PRO 15 HD2 -0.01 0.10 0.16 -0.04 3.68 3.89 1wisA12 PRO 15 HD3 -0.01 0.11 0.22 -0.04 3.65 3.93 1wisA12 GLU 16 H -0.00 0.51 0.31 -0.55 8.60 8.88 1wisA12 GLU 16 HA 0.01 0.20 0.94 -0.75 4.29 4.70 1wisA12 GLU 16 HB2 0.10 -0.04 0.09 -0.04 2.09 2.21 1wisA12 GLU 16 HB3 0.07 -0.05 0.17 -0.04 1.99 2.14 1wisA12 GLU 16 HG2 0.03 0.02 -0.05 -0.04 2.34 2.30 1wisA12 GLU 16 HG3 0.03 0.04 -0.22 -0.04 2.34 2.15 1wisA12 LEU 17 H 0.03 0.07 0.14 -0.55 8.37 8.07 1wisA12 LEU 17 HA -0.01 0.03 0.55 -0.75 4.35 4.16 1wisA12 LEU 17 HB2 0.02 -0.04 0.10 -0.04 1.64 1.68 1wisA12 LEU 17 HB3 0.01 0.12 -0.01 -0.04 1.64 1.72 1wisA12 LEU 17 HG -0.00 -0.01 -0.11 -0.04 1.64 1.48 1wisA12 LEU 17 HD13 -0.00 0.00 -0.09 -0.04 0.93 0.80 1wisA12 LEU 17 HD23 -0.02 -0.03 -0.23 -0.04 0.89 0.57 1wisA12 PRO 18 HA 0.05 0.21 0.35 -0.51 4.44 4.53 1wisA12 PRO 18 HB2 0.02 -0.02 0.27 -0.04 2.28 2.51 1wisA12 PRO 18 HB3 -0.05 0.05 0.29 -0.04 2.02 2.27 1wisA12 PRO 18 HG2 -0.03 -0.07 0.11 -0.04 2.03 2.01 1wisA12 PRO 18 HG3 -0.09 -0.04 -0.00 -0.04 2.03 1.85 1wisA12 PRO 18 HD2 -0.01 0.03 0.07 -0.04 3.68 3.73 1wisA12 PRO 18 HD3 -0.04 0.05 0.19 -0.04 3.65 3.82 1wisA12 GLY 19 H 0.11 0.28 0.29 -0.55 8.43 8.57 1wisA12 GLY 19 HA2 0.08 0.23 0.87 -0.51 4.01 4.68 1wisA12 GLY 19 HA3 0.12 -0.04 0.27 -0.51 4.01 3.85 1wisA12 PRO 20 HA 0.06 0.19 0.58 -0.51 4.44 4.75 1wisA12 PRO 20 HB2 0.02 0.01 0.02 -0.04 2.28 2.29 1wisA12 PRO 20 HB3 0.01 0.11 -0.01 -0.04 2.02 2.09 1wisA12 PRO 20 HG2 0.02 -0.01 0.11 -0.04 2.03 2.11 1wisA12 PRO 20 HG3 0.01 0.05 0.07 -0.04 2.03 2.13 1wisA12 PRO 20 HD2 0.05 0.05 0.19 -0.04 3.68 3.92 1wisA12 PRO 20 HD3 0.04 0.17 0.22 -0.04 3.65 4.03 1wisA12 PRO 21 HA 0.12 0.04 0.67 -0.51 4.44 4.76 1wisA12 PRO 21 HB2 0.20 -0.03 0.03 -0.04 2.28 2.44 1wisA12 PRO 21 HB3 0.24 0.03 0.10 -0.04 2.02 2.35 1wisA12 PRO 21 HG2 0.10 -0.00 -0.00 -0.04 2.03 2.08 1wisA12 PRO 21 HG3 0.22 -0.00 -0.01 -0.04 2.03 2.20 1wisA12 PRO 21 HD2 0.06 0.10 0.20 -0.04 3.68 4.00 1wisA12 PRO 21 HD3 0.11 0.29 0.35 -0.04 3.65 4.36 1wisA12 THR 22 H 0.08 0.20 0.22 -0.55 8.28 8.23 1wisA12 THR 22 HA 0.05 0.21 0.89 -0.75 4.39 4.79 1wisA12 THR 22 HB 0.03 -0.15 0.19 -0.04 4.32 4.36 1wisA12 THR 22 HG23 0.03 0.04 -0.16 -0.04 1.22 1.09 1wisA12 ASN 23 H 0.04 0.14 0.15 -0.55 8.53 8.31 1wisA12 ASN 23 HA 0.03 0.02 0.29 -0.75 4.76 4.34 1wisA12 ASN 23 HB2 0.03 0.15 -0.33 -0.04 2.88 2.69 1wisA12 ASN 23 HB3 0.01 0.01 0.14 -0.04 2.79 2.91 1wisA12 ASN 23 HD21 -0.00 0.02 -0.02 -0.04 7.03 6.98 1wisA12 ASN 23 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 1wisA12 LEU 24 H 0.06 -0.04 -0.24 -0.55 8.37 7.60 1wisA12 LEU 24 HA 0.10 0.47 0.63 -0.75 4.35 4.80 1wisA12 LEU 24 HB2 0.07 -0.07 -0.00 -0.04 1.64 1.59 1wisA12 LEU 24 HB3 0.08 -0.01 -0.09 -0.04 1.64 1.58 1wisA12 LEU 24 HG 0.11 0.13 -0.03 -0.04 1.64 1.80 1wisA12 LEU 24 HD13 0.09 -0.04 -0.17 -0.04 0.93 0.77 1wisA12 LEU 24 HD23 0.09 0.02 -0.14 -0.04 0.89 0.82 1wisA12 GLY 25 H 0.08 0.46 0.35 -0.55 8.43 8.77 1wisA12 GLY 25 HA2 0.06 0.06 0.68 -0.51 4.01 4.30 1wisA12 GLY 25 HA3 0.04 0.02 0.25 -0.51 4.01 3.81 1wisA12 ILE 26 H 0.06 0.17 0.15 -0.55 8.25 8.08 1wisA12 ILE 26 HA 0.03 0.27 1.06 -0.75 4.18 4.79 1wisA12 ILE 26 HB 0.10 -0.03 0.11 -0.04 1.89 2.03 1wisA12 ILE 26 HG12 0.14 -0.11 -0.07 -0.04 1.49 1.40 1wisA12 ILE 26 HG13 0.26 0.11 -0.06 -0.04 1.21 1.48 1wisA12 ILE 26 HG23 0.08 0.01 -0.13 -0.04 0.93 0.85 1wisA12 ILE 26 HD13 0.18 0.07 -0.26 -0.04 0.88 0.83 1wisA12 SER 27 H -0.01 0.69 0.30 -0.55 8.46 8.89 1wisA12 SER 27 HA 0.01 0.18 0.96 -0.75 4.49 4.89 1wisA12 SER 27 HB2 0.00 0.02 -0.15 -0.04 3.95 3.78 1wisA12 SER 27 HB3 -0.01 0.05 -0.03 -0.04 3.93 3.90 1wisA12 ASN 28 H -0.00 0.15 0.14 -0.55 8.53 8.26 1wisA12 ASN 28 HA -0.01 0.05 0.33 -0.75 4.76 4.37 1wisA12 ASN 28 HB2 -0.03 0.04 -0.17 -0.04 2.88 2.68 1wisA12 ASN 28 HB3 -0.02 0.02 0.18 -0.04 2.79 2.92 1wisA12 ASN 28 HD21 -0.02 -0.02 -0.16 -0.04 7.03 6.80 1wisA12 ASN 28 HD22 -0.02 0.03 -0.03 -0.04 7.74 7.68 1wisA12 ILE 29 H 0.00 0.05 -0.21 -0.55 8.25 7.55 1wisA12 ILE 29 HA -0.02 0.04 0.51 -0.75 4.18 3.96 1wisA12 ILE 29 HB 0.03 -0.04 0.11 -0.04 1.89 1.95 1wisA12 ILE 29 HG12 0.07 0.04 -0.16 -0.04 1.49 1.40 1wisA12 ILE 29 HG13 0.02 -0.06 -0.39 -0.04 1.21 0.74 1wisA12 ILE 29 HG23 0.06 0.03 -0.19 -0.04 0.93 0.78 1wisA12 ILE 29 HD13 0.05 0.03 -0.08 -0.04 0.88 0.83 1wisA12 GLY 30 H -0.03 0.41 0.51 -0.55 8.43 8.78 1wisA12 GLY 30 HA2 -0.00 0.03 0.51 -0.51 4.01 4.04 1wisA12 GLY 30 HA3 -0.02 0.08 0.49 -0.51 4.01 4.05 1wisA12 PRO 31 HA 0.02 0.07 0.48 -0.51 4.44 4.50 1wisA12 PRO 31 HB2 0.01 0.03 -0.11 -0.04 2.28 2.16 1wisA12 PRO 31 HB3 0.01 0.16 -0.07 -0.04 2.02 2.08 1wisA12 PRO 31 HG2 -0.01 -0.01 0.11 -0.04 2.03 2.08 1wisA12 PRO 31 HG3 -0.00 0.08 0.10 -0.04 2.03 2.17 1wisA12 PRO 31 HD2 -0.01 0.05 0.25 -0.04 3.68 3.93 1wisA12 PRO 31 HD3 -0.00 0.15 0.23 -0.04 3.65 3.99 1wisA12 ARG 32 H -0.02 0.06 0.05 -0.55 8.46 8.01 1wisA12 ARG 32 HA -0.02 0.41 0.82 -0.75 4.34 4.79 1wisA12 ARG 32 HB2 -0.02 -0.05 0.04 -0.04 1.90 1.83 1wisA12 ARG 32 HB3 -0.03 -0.14 0.23 -0.04 1.80 1.83 1wisA12 ARG 32 HG2 -0.01 0.28 -0.28 -0.04 1.67 1.62 1wisA12 ARG 32 HG3 -0.01 -0.10 -0.15 -0.04 1.67 1.37 1wisA12 ARG 32 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 1wisA12 ARG 32 HD3 -0.01 -0.08 0.02 -0.04 3.22 3.11 1wisA12 SER 33 H -0.04 0.08 -0.16 -0.55 8.46 7.80 1wisA12 SER 33 HA -0.11 0.43 0.63 -0.75 4.49 4.69 1wisA12 SER 33 HB2 -0.08 0.03 -0.14 -0.04 3.95 3.72 1wisA12 SER 33 HB3 -0.08 0.04 -0.07 -0.04 3.93 3.78 1wisA12 VAL 34 H -0.19 0.36 0.15 -0.55 8.24 8.01 1wisA12 VAL 34 HA -0.09 0.32 0.90 -0.75 4.13 4.51 1wisA12 VAL 34 HB -0.10 0.06 0.02 -0.04 2.12 2.05 1wisA12 VAL 34 HG13 -0.07 -0.03 -0.41 -0.04 0.97 0.42 1wisA12 VAL 34 HG23 -0.46 0.03 -0.24 -0.04 0.95 0.24 1wisA12 THR 35 H -0.08 0.58 0.18 -0.55 8.28 8.41 1wisA12 THR 35 HA -0.10 0.22 0.98 -0.75 4.39 4.74 1wisA12 THR 35 HB -0.04 0.02 -0.00 -0.04 4.32 4.25 1wisA12 THR 35 HG23 -0.03 0.00 -0.22 -0.04 1.22 0.93 1wisA12 LEU 36 H -0.06 0.58 0.30 -0.55 8.37 8.64 1wisA12 LEU 36 HA 0.00 0.26 1.10 -0.75 4.35 4.96 1wisA12 LEU 36 HB2 -0.12 -0.03 0.01 -0.04 1.64 1.46 1wisA12 LEU 36 HB3 0.01 -0.00 0.01 -0.04 1.64 1.62 1wisA12 LEU 36 HG -0.02 -0.06 -0.08 -0.04 1.64 1.44 1wisA12 LEU 36 HD13 0.08 0.00 -0.16 -0.04 0.93 0.82 1wisA12 LEU 36 HD23 0.09 -0.01 -0.03 -0.04 0.89 0.91 1wisA12 GLN 37 H 0.06 0.44 0.32 -0.55 8.47 8.74 1wisA12 GLN 37 HA 0.05 0.16 0.99 -0.75 4.36 4.81 1wisA12 GLN 37 HB2 0.01 -0.02 0.11 -0.04 2.15 2.21 1wisA12 GLN 37 HB3 -0.05 0.07 0.05 -0.04 2.02 2.05 1wisA12 GLN 37 HG2 -0.05 -0.01 -0.13 -0.04 2.40 2.17 1wisA12 GLN 37 HG3 -0.01 -0.04 -0.23 -0.04 2.39 2.08 1wisA12 GLN 37 HE21 -0.06 -0.00 -0.09 -0.04 6.97 6.78 1wisA12 GLN 37 HE22 -0.04 -0.03 -0.06 -0.04 7.69 7.52 1wisA12 PHE 38 H -0.36 0.48 0.33 -0.55 8.34 8.23 1wisA12 PHE 38 HA -0.03 0.24 0.45 -0.75 4.62 4.53 1wisA12 PHE 38 HB2 -0.04 -0.12 0.03 -0.04 3.15 2.97 1wisA12 PHE 38 HB3 -0.04 0.04 -0.28 -0.04 3.06 2.74 1wisA12 PHE 38 HD2 -0.16 -0.09 -0.27 -0.04 7.28 6.71 1wisA12 PHE 38 HE2 -0.96 -0.12 -0.14 -0.04 7.38 6.12 1wisA12 PHE 38 HZ -0.88 0.01 -0.17 -0.04 7.32 6.24 1wisA12 ARG 39 H 0.19 0.23 0.13 -0.55 8.46 8.46 1wisA12 ARG 39 HA -0.16 0.21 0.76 -0.75 4.34 4.39 1wisA12 ARG 39 HB2 0.02 -0.02 -0.08 -0.04 1.90 1.78 1wisA12 ARG 39 HB3 0.01 0.01 -0.14 -0.04 1.80 1.64 1wisA12 ARG 39 HG2 -0.12 0.11 0.15 -0.04 1.67 1.76 1wisA12 ARG 39 HG3 -0.06 0.02 -0.29 -0.04 1.67 1.30 1wisA12 ARG 39 HD2 -0.01 -0.05 -0.08 -0.04 3.22 3.04 1wisA12 ARG 39 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.12 1wisA12 PRO 40 HA 0.29 0.05 0.54 -0.51 4.44 4.81 1wisA12 PRO 40 HB2 0.24 -0.03 -0.07 -0.04 2.28 2.38 1wisA12 PRO 40 HB3 0.57 0.04 0.02 -0.04 2.02 2.61 1wisA12 PRO 40 HG2 0.10 0.01 0.07 -0.04 2.03 2.17 1wisA12 PRO 40 HG3 0.12 0.09 0.03 -0.04 2.03 2.23 1wisA12 PRO 40 HD2 -0.02 0.09 0.16 -0.04 3.68 3.87 1wisA12 PRO 40 HD3 -0.17 0.22 0.12 -0.04 3.65 3.78 1wisA12 GLY 41 H 0.17 0.20 0.11 -0.55 8.43 8.36 1wisA12 GLY 41 HA2 0.11 0.06 0.36 -0.51 4.01 4.02 1wisA12 GLY 41 HA3 0.12 0.08 0.21 -0.51 4.01 3.92 1wisA12 TYR 42 H 0.19 0.18 -0.02 -0.55 8.29 8.09 1wisA12 TYR 42 HA 0.05 0.10 0.51 -0.75 4.56 4.46 1wisA12 TYR 42 HB2 0.03 0.11 -0.37 -0.04 3.06 2.78 1wisA12 TYR 42 HB3 0.03 0.02 -0.14 -0.04 2.98 2.84 1wisA12 TYR 42 HD2 0.02 0.15 -0.12 -0.04 7.15 7.15 1wisA12 TYR 42 HE2 0.01 0.05 -0.05 -0.04 6.85 6.82 1wisA12 ASP 43 H -0.44 0.09 0.04 -0.55 8.40 7.54 1wisA12 ASP 43 HA -0.12 0.12 0.55 -0.75 4.63 4.43 1wisA12 ASP 43 HB2 -0.28 -0.28 -0.05 -0.04 2.71 2.06 1wisA12 ASP 43 HB3 -0.15 0.31 -0.18 -0.04 2.70 2.64 1wisA12 GLY 44 H -0.84 -0.15 0.08 -0.55 8.43 6.98 1wisA12 GLY 44 HA2 -0.21 0.06 0.17 -0.51 4.01 3.51 1wisA12 GLY 44 HA3 -0.11 0.45 0.66 -0.51 4.01 4.50 1wisA12 LYS 45 H -0.32 -0.07 0.08 -0.55 8.42 7.56 1wisA12 LYS 45 HA -0.07 0.01 0.35 -0.75 4.32 3.86 1wisA12 LYS 45 HB2 -0.03 0.16 0.37 -0.04 1.87 2.33 1wisA12 LYS 45 HB3 -0.01 -0.02 0.11 -0.04 1.79 1.83 1wisA12 LYS 45 HG2 0.02 -0.20 -0.50 -0.04 1.46 0.75 1wisA12 LYS 45 HG3 0.03 0.15 -0.32 -0.04 1.46 1.28 1wisA12 LYS 45 HD2 0.02 0.08 -0.06 -0.04 1.69 1.69 1wisA12 LYS 45 HD3 0.03 -0.05 -0.03 -0.04 1.68 1.59 1wisA12 LYS 45 HE2 0.13 -0.04 -0.09 -0.04 2.99 2.95 1wisA12 LYS 45 HE3 0.06 0.07 -0.06 -0.04 2.99 3.02 1wisA12 THR 46 H -0.12 0.19 -0.88 -0.55 8.28 6.92 1wisA12 THR 46 HA -0.06 0.11 0.89 -0.75 4.39 4.57 1wisA12 THR 46 HB -0.05 0.03 -0.15 -0.04 4.32 4.11 1wisA12 THR 46 HG23 -0.08 0.02 -0.03 -0.04 1.22 1.09 1wisA12 SER 47 H -0.06 0.10 0.07 -0.55 8.46 8.03 1wisA12 SER 47 HA -0.08 0.02 0.30 -0.75 4.49 3.98 1wisA12 SER 47 HB2 -0.03 -0.04 0.20 -0.04 3.95 4.05 1wisA12 SER 47 HB3 -0.02 0.00 0.12 -0.04 3.93 3.99 1wisA12 ILE 48 H -0.15 0.08 0.19 -0.55 8.25 7.83 1wisA12 ILE 48 HA -0.32 0.21 0.75 -0.75 4.18 4.07 1wisA12 ILE 48 HB -0.99 -0.02 0.04 -0.04 1.89 0.88 1wisA12 ILE 48 HG12 -0.26 -0.08 0.06 -0.04 1.49 1.18 1wisA12 ILE 48 HG13 -1.08 0.05 0.02 -0.04 1.21 0.16 1wisA12 ILE 48 HG23 -1.18 0.01 0.07 -0.04 0.93 -0.21 1wisA12 ILE 48 HD13 -0.26 0.03 -0.08 -0.04 0.88 0.53 1wisA12 SER 49 H -0.29 1.07 0.56 -0.55 8.46 9.26 1wisA12 SER 49 HA -0.13 0.10 0.87 -0.75 4.49 4.57 1wisA12 SER 49 HB2 -0.13 0.15 -0.00 -0.04 3.95 3.92 1wisA12 SER 49 HB3 -0.09 -0.05 0.04 -0.04 3.93 3.79 1wisA12 ARG 50 H -0.39 0.28 0.28 -0.55 8.46 8.08 1wisA12 ARG 50 HA -0.16 0.22 0.60 -0.75 4.34 4.26 1wisA12 ARG 50 HB2 -0.07 0.05 -0.07 -0.04 1.90 1.77 1wisA12 ARG 50 HB3 -0.10 -0.05 -0.15 -0.04 1.80 1.45 1wisA12 ARG 50 HG2 0.01 0.16 -0.33 -0.04 1.67 1.47 1wisA12 ARG 50 HG3 -0.02 -0.08 -0.34 -0.04 1.67 1.19 1wisA12 ARG 50 HD2 -0.04 -0.08 -0.37 -0.04 3.22 2.68 1wisA12 ARG 50 HD3 -0.01 0.22 -0.42 -0.04 3.22 2.97 1wisA12 TRP 51 H 0.18 0.77 0.30 -0.55 7.97 8.67 1wisA12 TRP 51 HA -0.05 0.26 1.02 -0.75 4.62 5.10 1wisA12 TRP 51 HB2 -0.09 -0.12 0.09 -0.04 3.23 3.07 1wisA12 TRP 51 HB3 -0.17 0.09 0.14 -0.04 3.23 3.25 1wisA12 TRP 51 HD1 0.02 0.12 -0.00 -0.04 7.22 7.32 1wisA12 TRP 51 HE1 0.07 0.45 -0.18 -0.04 10.20 10.50 1wisA12 TRP 51 HE3 -0.05 0.13 0.02 -0.04 7.59 7.65 1wisA12 TRP 51 HZ2 0.08 -0.03 0.06 -0.04 7.44 7.51 1wisA12 TRP 51 HZ3 0.14 -0.03 -0.05 -0.04 7.13 7.14 1wisA12 TRP 51 HH2 0.11 -0.03 -0.01 -0.04 7.19 7.21 1wisA12 LEU 52 H 0.12 0.47 0.24 -0.55 8.37 8.64 1wisA12 LEU 52 HA 0.05 0.18 0.99 -0.75 4.35 4.82 1wisA12 LEU 52 HB2 0.03 -0.02 -0.12 -0.04 1.64 1.49 1wisA12 LEU 52 HB3 0.06 0.00 -0.17 -0.04 1.64 1.49 1wisA12 LEU 52 HG 0.04 -0.02 -0.10 -0.04 1.64 1.52 1wisA12 LEU 52 HD13 0.00 0.01 -0.25 -0.04 0.93 0.65 1wisA12 LEU 52 HD23 0.02 0.00 -0.14 -0.04 0.89 0.73 1wisA12 VAL 53 H 0.08 0.52 0.27 -0.55 8.24 8.56 1wisA12 VAL 53 HA 0.12 0.25 0.91 -0.75 4.13 4.67 1wisA12 VAL 53 HB 0.18 -0.09 0.26 -0.04 2.12 2.43 1wisA12 VAL 53 HG13 0.15 0.09 0.00 -0.04 0.97 1.17 1wisA12 VAL 53 HG23 0.06 -0.01 -0.30 -0.04 0.95 0.66 1wisA12 GLU 54 H 0.26 0.13 -0.06 -0.55 8.60 8.39 1wisA12 GLU 54 HA 0.23 0.16 0.98 -0.75 4.29 4.91 1wisA12 GLU 54 HB2 0.54 -0.06 -0.14 -0.04 2.09 2.39 1wisA12 GLU 54 HB3 0.55 0.09 -0.18 -0.04 1.99 2.41 1wisA12 GLU 54 HG2 0.19 -0.04 -0.77 -0.04 2.34 1.68 1wisA12 GLU 54 HG3 0.17 -0.16 -0.43 -0.04 2.34 1.88 1wisA12 ALA 55 H 0.07 0.59 0.27 -0.55 8.40 8.79 1wisA12 ALA 55 HA -0.41 0.03 0.42 -0.75 4.34 3.63 1wisA12 ALA 55 HB3 0.05 0.00 0.03 -0.04 1.41 1.46 1wisA12 GLN 56 H -0.78 0.07 0.16 -0.55 8.47 7.38 1wisA12 GLN 56 HA -0.70 0.21 1.07 -0.75 4.36 4.18 1wisA12 GLN 56 HB2 -1.32 -0.12 -0.05 -0.04 2.15 0.62 1wisA12 GLN 56 HB3 -0.55 0.19 -0.16 -0.04 2.02 1.45 1wisA12 GLN 56 HG2 -0.50 0.04 0.08 -0.04 2.40 1.98 1wisA12 GLN 56 HG3 -1.47 0.01 -0.11 -0.04 2.39 0.78 1wisA12 GLN 56 HE21 -0.02 -0.04 -0.42 -0.04 6.97 6.45 1wisA12 GLN 56 HE22 0.22 0.10 -0.21 -0.04 7.69 7.76 1wisA12 VAL 57 H -0.40 0.14 0.14 -0.55 8.24 7.58 1wisA12 VAL 57 HA -1.73 0.09 0.62 -0.75 4.13 2.35 1wisA12 VAL 57 HB -0.22 -0.02 0.14 -0.04 2.12 1.98 1wisA12 VAL 57 HG13 -0.15 -0.02 -0.02 -0.04 0.97 0.74 1wisA12 VAL 57 HG23 0.03 0.01 -0.01 -0.04 0.95 0.93 1wisA12 GLY 58 H -0.84 0.20 0.19 -0.55 8.43 7.44 1wisA12 GLY 58 HA2 -0.27 0.17 0.47 -0.51 4.01 3.87 1wisA12 GLY 58 HA3 -0.22 -0.13 0.38 -0.51 4.01 3.53 1wisA12 VAL 59 H -0.16 0.00 0.23 -0.55 8.24 7.77 1wisA12 VAL 59 HA -0.09 -0.09 0.36 -0.75 4.13 3.55 1wisA12 VAL 59 HB -0.11 0.06 0.23 -0.04 2.12 2.26 1wisA12 VAL 59 HG13 -0.05 -0.01 -0.08 -0.04 0.97 0.79 1wisA12 VAL 59 HG23 -0.07 -0.03 0.10 -0.04 0.95 0.91 1wisA12 VAL 60 H -0.08 0.05 0.12 -0.55 8.24 7.79 1wisA12 VAL 60 HA -0.08 0.16 0.85 -0.75 4.13 4.31 1wisA12 VAL 60 HB -0.04 -0.08 0.17 -0.04 2.12 2.13 1wisA12 VAL 60 HG13 0.09 -0.03 -0.08 -0.04 0.97 0.90 1wisA12 VAL 60 HG23 -0.19 0.01 -0.29 -0.04 0.95 0.44 1wisA12 GLY 61 H 0.03 0.43 -0.06 -0.55 8.43 8.28 1wisA12 GLY 61 HA2 0.08 0.05 0.44 -0.51 4.01 4.07 1wisA12 GLY 61 HA3 0.03 0.02 0.29 -0.51 4.01 3.84 1wisA12 GLU 62 H 0.05 0.07 0.11 -0.55 8.60 8.29 1wisA12 GLU 62 HA 0.08 0.11 0.30 -0.75 4.29 4.03 1wisA12 GLU 62 HB2 0.03 -0.03 0.13 -0.04 2.09 2.18 1wisA12 GLU 62 HB3 0.03 0.03 0.13 -0.04 1.99 2.14 1wisA12 GLU 62 HG2 0.02 0.02 0.03 -0.04 2.34 2.36 1wisA12 GLU 62 HG3 0.02 -0.07 -0.02 -0.04 2.34 2.23 1wisA12 GLY 63 H 0.04 0.13 0.10 -0.55 8.43 8.16 1wisA12 GLY 63 HA2 0.02 -0.03 0.39 -0.51 4.01 3.89 1wisA12 GLY 63 HA3 0.02 0.11 0.60 -0.51 4.01 4.22 1wisA12 GLU 64 H 0.04 0.50 -0.50 -0.55 8.60 8.09 1wisA12 GLU 64 HA 0.01 0.04 0.55 -0.75 4.29 4.14 1wisA12 GLU 64 HB2 -0.01 0.19 0.09 -0.04 2.09 2.32 1wisA12 GLU 64 HB3 -0.07 0.06 0.09 -0.04 1.99 2.03 1wisA12 GLU 64 HG2 -0.03 -0.07 0.01 -0.04 2.34 2.20 1wisA12 GLU 64 HG3 -0.06 0.02 0.06 -0.04 2.34 2.32 1wisA12 GLU 65 H -0.00 0.09 0.18 -0.55 8.60 8.33 1wisA12 GLU 65 HA 0.15 0.20 0.84 -0.75 4.29 4.73 1wisA12 GLU 65 HB2 0.08 0.01 0.05 -0.04 2.09 2.18 1wisA12 GLU 65 HB3 0.04 0.01 0.03 -0.04 1.99 2.03 1wisA12 GLU 65 HG2 -0.01 -0.03 -0.09 -0.04 2.34 2.17 1wisA12 GLU 65 HG3 0.04 0.02 -0.30 -0.04 2.34 2.06 1wisA12 TRP 66 H 0.28 0.18 0.09 -0.55 7.97 7.98 1wisA12 TRP 66 HA 0.01 0.26 0.92 -0.75 4.62 5.05 1wisA12 TRP 66 HB2 0.01 -0.03 0.06 -0.04 3.23 3.23 1wisA12 TRP 66 HB3 0.02 -0.01 -0.11 -0.04 3.23 3.09 1wisA12 TRP 66 HD1 -0.01 0.01 -0.38 -0.04 7.22 6.81 1wisA12 TRP 66 HE1 -0.02 -0.01 -0.23 -0.04 10.20 9.89 1wisA12 TRP 66 HE3 0.04 -0.06 -0.39 -0.04 7.59 7.14 1wisA12 TRP 66 HZ2 -0.03 0.02 -0.15 -0.04 7.44 7.24 1wisA12 TRP 66 HZ3 0.06 0.20 -0.51 -0.04 7.13 6.84 1wisA12 TRP 66 HH2 -0.01 -0.07 -0.25 -0.04 7.19 6.82 1wisA12 LEU 67 H -0.00 0.36 0.20 -0.55 8.37 8.38 1wisA12 LEU 67 HA 0.10 0.15 0.88 -0.75 4.35 4.72 1wisA12 LEU 67 HB2 0.02 0.04 0.08 -0.04 1.64 1.74 1wisA12 LEU 67 HB3 0.05 0.08 0.09 -0.04 1.64 1.81 1wisA12 LEU 67 HG 0.02 -0.03 -0.18 -0.04 1.64 1.41 1wisA12 LEU 67 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 1wisA12 LEU 67 HD23 0.05 0.01 -0.09 -0.04 0.89 0.82 1wisA12 LEU 68 H 0.08 0.09 0.13 -0.55 8.37 8.12 1wisA12 LEU 68 HA 0.13 0.08 0.48 -0.75 4.35 4.29 1wisA12 LEU 68 HB2 0.08 -0.01 -0.05 -0.04 1.64 1.62 1wisA12 LEU 68 HB3 0.06 -0.02 0.04 -0.04 1.64 1.68 1wisA12 LEU 68 HG 0.06 0.08 -0.35 -0.04 1.64 1.39 1wisA12 LEU 68 HD13 0.06 0.07 -0.11 -0.04 0.93 0.91 1wisA12 LEU 68 HD23 0.03 -0.00 -0.17 -0.04 0.89 0.70 1wisA12 ILE 69 H 0.12 0.42 0.32 -0.55 8.25 8.56 1wisA12 ILE 69 HA 0.07 0.12 0.83 -0.75 4.18 4.45 1wisA12 ILE 69 HB 0.07 0.10 0.06 -0.04 1.89 2.09 1wisA12 ILE 69 HG12 0.21 0.16 0.05 -0.04 1.49 1.87 1wisA12 ILE 69 HG13 0.16 0.02 -0.22 -0.04 1.21 1.13 1wisA12 ILE 69 HG23 0.10 0.02 -0.28 -0.04 0.93 0.73 1wisA12 ILE 69 HD13 0.29 0.01 -0.13 -0.04 0.88 1.01 1wisA12 HIS 70 H 0.17 0.53 0.38 -0.55 8.41 8.94 1wisA12 HIS 70 HA 0.03 0.19 0.98 -0.75 4.63 5.07 1wisA12 HIS 70 HB2 -0.00 0.08 -0.07 -0.04 3.26 3.23 1wisA12 HIS 70 HB3 0.01 -0.02 0.07 -0.04 3.20 3.22 1wisA12 HIS 70 HD2 -0.02 -0.07 -0.25 -0.04 6.97 6.58 1wisA12 HIS 70 HE1 0.01 -0.12 0.06 -0.04 7.75 7.66 1wisA12 GLN 71 H -0.45 0.27 0.13 -0.55 8.47 7.87 1wisA12 GLN 71 HA -0.10 0.22 0.80 -0.75 4.36 4.52 1wisA12 GLN 71 HB2 -0.03 0.06 -0.05 -0.04 2.15 2.10 1wisA12 GLN 71 HB3 -0.02 -0.05 -0.11 -0.04 2.02 1.80 1wisA12 GLN 71 HG2 -0.06 -0.03 -0.04 -0.04 2.40 2.23 1wisA12 GLN 71 HG3 -0.06 -0.02 0.01 -0.04 2.39 2.29 1wisA12 GLN 71 HE21 -0.01 0.00 -0.05 -0.04 6.97 6.88 1wisA12 GLN 71 HE22 0.00 -0.01 -0.08 -0.04 7.69 7.56 1wisA12 LEU 72 H 0.04 0.30 0.15 -0.55 8.37 8.31 1wisA12 LEU 72 HA -0.02 0.16 0.96 -0.75 4.35 4.70 1wisA12 LEU 72 HB2 0.05 0.01 -0.01 -0.04 1.64 1.65 1wisA12 LEU 72 HB3 0.23 -0.04 0.12 -0.04 1.64 1.91 1wisA12 LEU 72 HG 0.32 -0.02 -0.36 -0.04 1.64 1.55 1wisA12 LEU 72 HD13 0.10 0.01 0.02 -0.04 0.93 1.01 1wisA12 LEU 72 HD23 0.09 -0.00 -0.05 -0.04 0.89 0.89 1wisA12 SER 73 H 0.03 0.19 0.16 -0.55 8.46 8.30 1wisA12 SER 73 HA 0.01 0.13 0.96 -0.75 4.49 4.84 1wisA12 SER 73 HB2 0.01 0.01 0.04 -0.04 3.95 3.96 1wisA12 SER 73 HB3 -0.01 0.03 0.12 -0.04 3.93 4.03 1wisA12 ASN 74 H -0.01 0.63 0.26 -0.55 8.53 8.87 1wisA12 ASN 74 HA 0.01 0.01 0.41 -0.75 4.76 4.44 1wisA12 ASN 74 HB2 0.01 -0.04 -0.04 -0.04 2.88 2.77 1wisA12 ASN 74 HB3 0.03 0.08 0.20 -0.04 2.79 3.05 1wisA12 ASN 74 HD21 0.03 0.02 0.01 -0.04 7.03 7.05 1wisA12 ASN 74 HD22 0.02 -0.03 -0.00 -0.04 7.74 7.68 1wisA12 GLU 75 H 0.12 0.11 -0.18 -0.55 8.60 8.11 1wisA12 GLU 75 HA 0.14 0.02 0.29 -0.75 4.29 3.98 1wisA12 GLU 75 HB2 0.17 0.31 -0.62 -0.04 2.09 1.91 1wisA12 GLU 75 HB3 0.26 -0.07 0.02 -0.04 1.99 2.16 1wisA12 GLU 75 HG2 0.10 -0.07 -0.04 -0.04 2.34 2.29 1wisA12 GLU 75 HG3 0.09 -0.05 0.12 -0.04 2.34 2.47 1wisA12 PRO 76 HA 0.67 0.14 0.50 -0.51 4.44 5.25 1wisA12 PRO 76 HB2 0.13 0.02 0.12 -0.04 2.28 2.50 1wisA12 PRO 76 HB3 0.05 -0.06 0.23 -0.04 2.02 2.19 1wisA12 PRO 76 HG2 0.07 0.04 0.04 -0.04 2.03 2.13 1wisA12 PRO 76 HG3 0.03 0.12 0.11 -0.04 2.03 2.25 1wisA12 PRO 76 HD2 0.10 0.13 0.11 -0.04 3.68 3.98 1wisA12 PRO 76 HD3 0.09 0.03 0.15 -0.04 3.65 3.88 1wisA12 ASP 77 H 0.17 0.06 -0.63 -0.55 8.40 7.45 1wisA12 ASP 77 HA 0.08 0.24 0.87 -0.75 4.63 5.06 1wisA12 ASP 77 HB2 0.06 -0.01 0.06 -0.04 2.71 2.78 1wisA12 ASP 77 HB3 0.03 0.01 0.20 -0.04 2.70 2.90 1wisA12 ALA 78 H 0.04 0.28 -0.47 -0.55 8.40 7.71 1wisA12 ALA 78 HA -0.07 0.12 0.96 -0.75 4.34 4.59 1wisA12 ALA 78 HB3 -0.03 0.07 0.00 -0.04 1.41 1.41 1wisA12 ARG 79 H -0.19 0.15 0.04 -0.55 8.46 7.91 1wisA12 ARG 79 HA -0.59 0.10 0.40 -0.75 4.34 3.50 1wisA12 ARG 79 HB2 -0.18 -0.04 0.13 -0.04 1.90 1.77 1wisA12 ARG 79 HB3 -0.26 0.02 -0.03 -0.04 1.80 1.49 1wisA12 ARG 79 HG2 -0.20 -0.03 0.01 -0.04 1.67 1.41 1wisA12 ARG 79 HG3 -0.14 -0.03 0.03 -0.04 1.67 1.49 1wisA12 ARG 79 HD2 -0.36 0.19 0.19 -0.04 3.22 3.21 1wisA12 ARG 79 HD3 -0.19 -0.03 0.09 -0.04 3.22 3.04 1wisA12 SER 80 H -0.20 0.10 -0.05 -0.55 8.46 7.77 1wisA12 SER 80 HA -0.05 0.31 0.81 -0.75 4.49 4.80 1wisA12 SER 80 HB2 -0.02 0.03 -0.05 -0.04 3.95 3.87 1wisA12 SER 80 HB3 -0.13 0.01 -0.14 -0.04 3.93 3.63 1wisA12 MET 81 H 0.09 0.49 0.24 -0.55 8.47 8.75 1wisA12 MET 81 HA 0.03 0.05 0.56 -0.75 4.52 4.41 1wisA12 MET 81 HB2 0.23 0.02 0.05 -0.04 2.15 2.41 1wisA12 MET 81 HB3 0.11 0.10 -0.18 -0.04 2.03 2.01 1wisA12 MET 81 HG2 0.18 0.02 -0.16 -0.04 2.63 2.63 1wisA12 MET 81 HG3 0.12 0.01 -0.26 -0.04 2.56 2.38 1wisA12 MET 81 HE3 -0.32 0.01 -0.13 -0.04 2.10 1.61 1wisA12 GLU 82 H -0.03 0.12 0.16 -0.55 8.60 8.30 1wisA12 GLU 82 HA -0.16 0.26 0.86 -0.75 4.29 4.50 1wisA12 GLU 82 HB2 -0.09 -0.02 -0.02 -0.04 2.09 1.92 1wisA12 GLU 82 HB3 -0.09 -0.03 0.11 -0.04 1.99 1.95 1wisA12 GLU 82 HG2 -0.21 0.02 -0.42 -0.04 2.34 1.69 1wisA12 GLU 82 HG3 -0.16 -0.01 -0.12 -0.04 2.34 2.01 1wisA12 VAL 83 H -0.30 0.78 0.35 -0.55 8.24 8.52 1wisA12 VAL 83 HA -0.91 0.18 0.95 -0.75 4.13 3.60 1wisA12 VAL 83 HB -0.45 -0.07 0.14 -0.04 2.12 1.70 1wisA12 VAL 83 HG13 -0.10 0.04 -0.11 -0.04 0.97 0.77 1wisA12 VAL 83 HG23 -0.20 -0.03 -0.21 -0.04 0.95 0.47 1wisA12 PRO 84 HA -0.10 0.21 0.66 -0.51 4.44 4.70 1wisA12 PRO 84 HB2 -0.02 -0.07 0.18 -0.04 2.28 2.33 1wisA12 PRO 84 HB3 -0.05 -0.04 0.10 -0.04 2.02 1.99 1wisA12 PRO 84 HG2 0.06 0.06 0.03 -0.04 2.03 2.14 1wisA12 PRO 84 HG3 -0.02 -0.00 0.03 -0.04 2.03 2.00 1wisA12 PRO 84 HD2 -0.18 0.10 0.15 -0.04 3.68 3.71 1wisA12 PRO 84 HD3 -0.52 0.30 -0.17 -0.04 3.65 3.23 1wisA12 ASP 85 H -0.03 0.02 0.17 -0.55 8.40 8.02 1wisA12 ASP 85 HA -0.02 -0.05 0.38 -0.75 4.63 4.18 1wisA12 ASP 85 HB2 0.01 -0.07 -0.08 -0.04 2.71 2.53 1wisA12 ASP 85 HB3 0.01 0.16 0.14 -0.04 2.70 2.97 1wisA12 LEU 86 H -0.05 0.14 0.05 -0.55 8.37 7.96 1wisA12 LEU 86 HA -0.15 0.18 0.87 -0.75 4.35 4.50 1wisA12 LEU 86 HB2 -0.04 -0.24 -0.38 -0.04 1.64 0.94 1wisA12 LEU 86 HB3 0.00 0.02 -0.22 -0.04 1.64 1.39 1wisA12 LEU 86 HG -0.09 0.21 -0.44 -0.04 1.64 1.27 1wisA12 LEU 86 HD13 -0.21 -0.04 -0.22 -0.04 0.93 0.43 1wisA12 LEU 86 HD23 0.06 0.06 -0.23 -0.04 0.89 0.73 1wisA12 ASN 87 H -0.40 0.15 0.05 -0.55 8.53 7.78 1wisA12 ASN 87 HA -0.04 0.13 0.64 -0.75 4.76 4.73 1wisA12 ASN 87 HB2 -0.21 -0.04 0.10 -0.04 2.88 2.69 1wisA12 ASN 87 HB3 0.07 0.07 -0.06 -0.04 2.79 2.83 1wisA12 ASN 87 HD21 -0.56 -0.01 -0.00 -0.04 7.03 6.42 1wisA12 ASN 87 HD22 -0.12 0.01 -0.09 -0.04 7.74 7.50 1wisA12 PRO 88 HA 0.08 0.04 0.53 -0.51 4.44 4.58 1wisA12 PRO 88 HB2 0.08 -0.15 0.11 -0.04 2.28 2.29 1wisA12 PRO 88 HB3 0.05 0.14 0.04 -0.04 2.02 2.21 1wisA12 PRO 88 HG2 0.03 -0.10 0.08 -0.04 2.03 1.99 1wisA12 PRO 88 HG3 0.02 -0.05 -0.03 -0.04 2.03 1.92 1wisA12 PRO 88 HD2 0.03 -0.01 0.23 -0.04 3.68 3.88 1wisA12 PRO 88 HD3 -0.00 0.41 0.41 -0.04 3.65 4.42 1wisA12 PHE 89 H 0.15 0.43 0.05 -0.55 8.34 8.42 1wisA12 PHE 89 HA 0.03 0.04 0.30 -0.75 4.62 4.23 1wisA12 PHE 89 HB2 0.01 -0.10 -0.26 -0.04 3.15 2.77 1wisA12 PHE 89 HB3 0.02 0.21 0.20 -0.04 3.06 3.45 1wisA12 PHE 89 HD2 0.01 0.02 0.07 -0.04 7.28 7.34 1wisA12 PHE 89 HE2 0.01 -0.03 0.02 -0.04 7.38 7.34 1wisA12 PHE 89 HZ 0.01 -0.03 0.01 -0.04 7.32 7.27 1wisA12 THR 90 H 0.07 0.20 -0.06 -0.55 8.28 7.95 1wisA12 THR 90 HA -0.02 0.04 0.69 -0.75 4.39 4.34 1wisA12 THR 90 HB 0.24 0.14 -0.17 -0.04 4.32 4.48 1wisA12 THR 90 HG23 0.12 -0.00 -0.04 -0.04 1.22 1.25 1wisA12 CYS 91 H -0.06 0.09 0.15 -0.55 8.50 8.13 1wisA12 CYS 91 HA -0.02 0.27 0.68 -0.75 4.58 4.75 1wisA12 CYS 91 HB2 -0.11 -0.07 0.19 -0.04 2.97 2.94 1wisA12 CYS 91 HB3 -0.08 0.05 0.05 -0.04 2.97 2.95 1wisA12 TYR 92 H 0.02 0.32 0.38 -0.55 8.29 8.46 1wisA12 TYR 92 HA -0.27 0.33 0.96 -0.75 4.56 4.83 1wisA12 TYR 92 HB2 -0.14 0.06 0.03 -0.04 3.06 2.97 1wisA12 TYR 92 HB3 -0.55 0.06 -0.03 -0.04 2.98 2.42 1wisA12 TYR 92 HD2 -0.21 0.01 -0.20 -0.04 7.15 6.71 1wisA12 TYR 92 HE2 -0.10 -0.02 -0.18 -0.04 6.85 6.50 1wisA12 SER 93 H -0.43 0.14 0.29 -0.55 8.46 7.91 1wisA12 SER 93 HA -0.28 0.29 1.00 -0.75 4.49 4.74 1wisA12 SER 93 HB2 -0.15 0.02 -0.02 -0.04 3.95 3.76 1wisA12 SER 93 HB3 0.06 -0.05 -0.02 -0.04 3.93 3.87 1wisA12 PHE 94 H 0.24 0.19 0.23 -0.55 8.34 8.45 1wisA12 PHE 94 HA 0.30 0.40 0.85 -0.75 4.62 5.41 1wisA12 PHE 94 HB2 0.12 -0.08 -0.02 -0.04 3.15 3.12 1wisA12 PHE 94 HB3 0.12 0.07 0.01 -0.04 3.06 3.21 1wisA12 PHE 94 HD2 0.08 -0.01 -0.10 -0.04 7.28 7.20 1wisA12 PHE 94 HE2 -0.01 -0.01 -0.15 -0.04 7.38 7.17 1wisA12 PHE 94 HZ -0.04 -0.03 -0.17 -0.04 7.32 7.04 1wisA12 ARG 95 H 0.45 0.47 0.27 -0.55 8.46 9.09 1wisA12 ARG 95 HA 0.12 0.26 0.93 -0.75 4.34 4.89 1wisA12 ARG 95 HB2 -0.12 0.00 0.17 -0.04 1.90 1.91 1wisA12 ARG 95 HB3 -0.26 -0.01 -0.15 -0.04 1.80 1.34 1wisA12 ARG 95 HG2 0.42 0.02 -0.07 -0.04 1.67 2.01 1wisA12 ARG 95 HG3 0.12 -0.01 -0.29 -0.04 1.67 1.45 1wisA12 ARG 95 HD2 0.05 -0.04 -0.15 -0.04 3.22 3.04 1wisA12 ARG 95 HD3 -0.15 0.05 -0.00 -0.04 3.22 3.08 1wisA12 MET 96 H -0.00 0.20 0.25 -0.55 8.47 8.37 1wisA12 MET 96 HA -0.01 0.34 1.00 -0.75 4.52 5.10 1wisA12 MET 96 HB2 -0.02 -0.02 -0.03 -0.04 2.15 2.05 1wisA12 MET 96 HB3 -0.05 -0.01 -0.00 -0.04 2.03 1.93 1wisA12 MET 96 HG2 -0.15 0.12 -0.25 -0.04 2.63 2.31 1wisA12 MET 96 HG3 -0.37 -0.02 -0.16 -0.04 2.56 1.96 1wisA12 MET 96 HE3 -0.75 -0.00 -0.05 -0.04 2.10 1.25 1wisA12 ARG 97 H 0.07 0.27 0.36 -0.55 8.46 8.61 1wisA12 ARG 97 HA 0.05 0.21 0.62 -0.75 4.34 4.46 1wisA12 ARG 97 HB2 0.04 -0.09 -0.09 -0.04 1.90 1.73 1wisA12 ARG 97 HB3 0.02 0.02 -0.06 -0.04 1.80 1.74 1wisA12 ARG 97 HG2 0.00 0.26 0.06 -0.04 1.67 1.95 1wisA12 ARG 97 HG3 0.01 -0.09 -0.30 -0.04 1.67 1.26 1wisA12 ARG 97 HD2 0.02 -0.13 -0.15 -0.04 3.22 2.91 1wisA12 ARG 97 HD3 -0.00 0.43 -0.12 -0.04 3.22 3.49 1wisA12 GLN 98 H 0.01 0.25 0.23 -0.55 8.47 8.42 1wisA12 GLN 98 HA -0.20 0.21 1.19 -0.75 4.36 4.80 1wisA12 GLN 98 HB2 -0.05 -0.01 0.18 -0.04 2.15 2.23 1wisA12 GLN 98 HB3 -0.27 -0.01 0.10 -0.04 2.02 1.80 1wisA12 GLN 98 HG2 0.30 0.04 -0.08 -0.04 2.40 2.61 1wisA12 GLN 98 HG3 0.17 -0.04 -0.16 -0.04 2.39 2.33 1wisA12 GLN 98 HE21 0.27 -0.01 0.07 -0.04 6.97 7.27 1wisA12 GLN 98 HE22 0.22 -0.27 0.10 -0.04 7.69 7.69 1wisA12 VAL 99 H -0.36 0.33 0.35 -0.55 8.24 8.02 1wisA12 VAL 99 HA -0.11 0.38 1.25 -0.75 4.13 4.89 1wisA12 VAL 99 HB -0.15 -0.08 0.18 -0.04 2.12 2.02 1wisA12 VAL 99 HG13 -0.07 0.01 -0.12 -0.04 0.97 0.75 1wisA12 VAL 99 HG23 -0.07 -0.03 -0.40 -0.04 0.95 0.41 1wisA12 ASN 100 H -0.10 0.73 0.40 -0.55 8.53 9.01 1wisA12 ASN 100 HA -0.14 0.10 1.03 -0.75 4.76 5.00 1wisA12 ASN 100 HB2 -0.10 -0.05 0.18 -0.04 2.88 2.87 1wisA12 ASN 100 HB3 -0.15 0.12 0.02 -0.04 2.79 2.74 1wisA12 ASN 100 HD21 -0.09 0.16 0.04 -0.04 7.03 7.10 1wisA12 ASN 100 HD22 -0.05 0.08 0.19 -0.04 7.74 7.91 1wisA12 ILE 101 H -0.07 0.20 0.12 -0.55 8.25 7.95 1wisA12 ILE 101 HA -0.04 0.08 0.34 -0.75 4.18 3.80 1wisA12 ILE 101 HB -0.04 -0.02 0.09 -0.04 1.89 1.89 1wisA12 ILE 101 HG12 -0.03 -0.02 -0.01 -0.04 1.49 1.39 1wisA12 ILE 101 HG13 -0.03 0.08 -0.21 -0.04 1.21 1.01 1wisA12 ILE 101 HG23 -0.05 -0.00 0.04 -0.04 0.93 0.88 1wisA12 ILE 101 HD13 -0.02 -0.00 0.07 -0.04 0.88 0.89 1wisA12 VAL 102 H -0.05 -0.09 -0.64 -0.55 8.24 6.91 1wisA12 VAL 102 HA -0.02 0.14 0.50 -0.75 4.13 3.99 1wisA12 VAL 102 HB -0.03 -0.09 -0.10 -0.04 2.12 1.85 1wisA12 VAL 102 HG13 -0.01 0.04 -0.36 -0.04 0.97 0.59 1wisA12 VAL 102 HG23 -0.03 -0.04 -0.38 -0.04 0.95 0.45 1wisA12 GLY 103 H -0.05 0.07 0.04 -0.55 8.43 7.95 1wisA12 GLY 103 HA2 -0.03 0.12 0.33 -0.51 4.01 3.92 1wisA12 GLY 103 HA3 -0.02 0.04 0.37 -0.51 4.01 3.89 1wisA12 THR 104 H -0.02 0.21 0.13 -0.55 8.28 8.06 1wisA12 THR 104 HA -0.05 0.37 1.26 -0.75 4.39 5.22 1wisA12 THR 104 HB -0.02 -0.07 0.12 -0.04 4.32 4.31 1wisA12 THR 104 HG23 -0.01 0.01 -0.08 -0.04 1.22 1.10 1wisA12 SER 105 H -0.03 0.41 0.30 -0.55 8.46 8.60 1wisA12 SER 105 HA -0.00 0.04 0.30 -0.75 4.49 4.07 1wisA12 SER 105 HB2 0.02 0.16 -0.06 -0.04 3.95 4.03 1wisA12 SER 105 HB3 0.02 0.01 -0.12 -0.04 3.93 3.80 1wisA12 PRO 106 HA -0.02 0.13 0.53 -0.51 4.44 4.57 1wisA12 PRO 106 HB2 -0.03 0.13 0.07 -0.04 2.28 2.40 1wisA12 PRO 106 HB3 -0.02 -0.02 0.13 -0.04 2.02 2.07 1wisA12 PRO 106 HG2 -0.01 0.02 0.01 -0.04 2.03 2.02 1wisA12 PRO 106 HG3 -0.01 0.01 0.07 -0.04 2.03 2.06 1wisA12 PRO 106 HD2 0.01 0.05 0.05 -0.04 3.68 3.75 1wisA12 PRO 106 HD3 0.00 0.12 0.16 -0.04 3.65 3.88 1wisA12 PRO 107 HA -0.09 0.15 0.62 -0.51 4.44 4.61 1wisA12 PRO 107 HB2 -0.31 0.07 -0.04 -0.04 2.28 1.97 1wisA12 PRO 107 HB3 -0.21 -0.01 0.06 -0.04 2.02 1.83 1wisA12 PRO 107 HG2 -0.15 0.00 0.07 -0.04 2.03 1.92 1wisA12 PRO 107 HG3 -0.12 0.01 0.07 -0.04 2.03 1.95 1wisA12 PRO 107 HD2 -0.06 0.06 0.21 -0.04 3.68 3.85 1wisA12 PRO 107 HD3 -0.05 0.12 0.22 -0.04 3.65 3.90 1wisA12 SER 108 H -0.09 0.18 0.29 -0.55 8.46 8.29 1wisA12 SER 108 HA -0.05 0.13 0.76 -0.75 4.49 4.58 1wisA12 SER 108 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 1wisA12 SER 108 HB3 -0.01 -0.09 0.20 -0.04 3.93 3.98 1wisA12 GLN 109 H -0.03 0.08 0.15 -0.55 8.47 8.13 1wisA12 GLN 109 HA -0.08 0.06 0.37 -0.75 4.36 3.95 1wisA12 GLN 109 HB2 -0.01 -0.06 0.18 -0.04 2.15 2.22 1wisA12 GLN 109 HB3 0.00 0.08 -0.02 -0.04 2.02 2.04 1wisA12 GLN 109 HG2 -0.03 0.03 0.08 -0.04 2.40 2.44 1wisA12 GLN 109 HG3 -0.02 -0.04 0.07 -0.04 2.39 2.36 1wisA12 GLN 109 HE21 -0.00 -0.02 0.03 -0.04 6.97 6.94 1wisA12 GLN 109 HE22 0.00 -0.03 0.02 -0.04 7.69 7.64 1wisA12 PRO 110 HA 0.05 0.19 0.58 -0.51 4.44 4.76 1wisA12 PRO 110 HB2 0.21 0.10 -0.03 -0.04 2.28 2.51 1wisA12 PRO 110 HB3 0.06 -0.02 0.00 -0.04 2.02 2.02 1wisA12 PRO 110 HG2 0.05 0.01 0.00 -0.04 2.03 2.05 1wisA12 PRO 110 HG3 -0.07 0.00 -0.01 -0.04 2.03 1.92 1wisA12 PRO 110 HD2 -0.03 0.03 0.18 -0.04 3.68 3.82 1wisA12 PRO 110 HD3 -0.14 0.14 0.16 -0.04 3.65 3.77 1wisA12 SER 111 H 0.19 0.28 0.28 -0.55 8.46 8.66 1wisA12 SER 111 HA 0.09 0.10 0.52 -0.75 4.49 4.45 1wisA12 SER 111 HB2 0.14 -0.07 0.05 -0.04 3.95 4.03 1wisA12 SER 111 HB3 0.15 0.02 -0.02 -0.04 3.93 4.05 1wisA12 ARG 112 H 0.07 0.05 0.14 -0.55 8.46 8.16 1wisA12 ARG 112 HA 0.05 0.07 0.35 -0.75 4.34 4.05 1wisA12 ARG 112 HB2 0.05 -0.02 0.02 -0.04 1.90 1.91 1wisA12 ARG 112 HB3 0.03 0.02 0.07 -0.04 1.80 1.88 1wisA12 ARG 112 HG2 0.03 0.00 0.07 -0.04 1.67 1.73 1wisA12 ARG 112 HG3 0.04 0.01 0.11 -0.04 1.67 1.79 1wisA12 ARG 112 HD2 0.04 -0.02 0.07 -0.04 3.22 3.26 1wisA12 ARG 112 HD3 0.03 -0.00 0.04 -0.04 3.22 3.24 1wisA12 LYS 113 H 0.02 0.06 0.14 -0.55 8.42 8.09 1wisA12 LYS 113 HA -0.00 0.16 0.49 -0.75 4.32 4.21 1wisA12 LYS 113 HB2 -0.00 -0.04 0.17 -0.04 1.87 1.95 1wisA12 LYS 113 HB3 -0.01 -0.04 0.09 -0.04 1.79 1.79 1wisA12 LYS 113 HG2 -0.05 -0.02 -0.03 -0.04 1.46 1.33 1wisA12 LYS 113 HG3 -0.05 0.09 -0.03 -0.04 1.46 1.43 1wisA12 LYS 113 HD2 -0.06 0.08 -0.03 -0.04 1.69 1.64 1wisA12 LYS 113 HD3 -0.02 -0.03 0.03 -0.04 1.68 1.61 1wisA12 LYS 113 HE2 -0.04 -0.04 -0.01 -0.04 2.99 2.87 1wisA12 LYS 113 HE3 -0.07 -0.01 -0.02 -0.04 2.99 2.85 1wisA12 ILE 114 H 0.03 0.34 0.34 -0.55 8.25 8.41 1wisA12 ILE 114 HA 0.04 0.14 0.87 -0.75 4.18 4.48 1wisA12 ILE 114 HB 0.10 -0.06 0.04 -0.04 1.89 1.92 1wisA12 ILE 114 HG12 0.30 0.00 -0.02 -0.04 1.49 1.73 1wisA12 ILE 114 HG13 0.12 0.11 0.12 -0.04 1.21 1.53 1wisA12 ILE 114 HG23 0.10 0.08 -0.12 -0.04 0.93 0.95 1wisA12 ILE 114 HD13 0.26 -0.02 -0.26 -0.04 0.88 0.83 1wisA12 GLN 115 H 0.04 0.18 0.10 -0.55 8.47 8.24 1wisA12 GLN 115 HA 0.02 0.20 0.99 -0.75 4.36 4.81 1wisA12 GLN 115 HB2 -0.01 -0.02 -0.08 -0.04 2.15 1.99 1wisA12 GLN 115 HB3 0.00 -0.01 0.06 -0.04 2.02 2.03 1wisA12 GLN 115 HG2 -0.05 0.07 -0.10 -0.04 2.40 2.28 1wisA12 GLN 115 HG3 -0.07 -0.01 -0.04 -0.04 2.39 2.23 1wisA12 GLN 115 HE21 -0.12 0.02 -0.06 -0.04 6.97 6.77 1wisA12 GLN 115 HE22 -0.12 -0.03 -0.05 -0.04 7.69 7.46 1wisA12 THR 116 H 0.06 0.21 0.14 -0.55 8.28 8.15 1wisA12 THR 116 HA 0.06 0.14 0.49 -0.75 4.39 4.32 1wisA12 THR 116 HB 0.06 0.24 0.04 -0.04 4.32 4.62 1wisA12 THR 116 HG23 0.12 -0.01 -0.12 -0.04 1.22 1.17 1wisA12 LEU 117 H 0.04 0.42 0.07 -0.55 8.37 8.35 1wisA12 LEU 117 HA 0.07 0.06 0.40 -0.75 4.35 4.12 1wisA12 LEU 117 HB2 0.03 -0.09 -0.11 -0.04 1.64 1.43 1wisA12 LEU 117 HB3 0.03 -0.07 0.14 -0.04 1.64 1.70 1wisA12 LEU 117 HG 0.03 0.26 -0.06 -0.04 1.64 1.82 1wisA12 LEU 117 HD13 0.01 -0.05 0.02 -0.04 0.93 0.87 1wisA12 LEU 117 HD23 0.03 -0.01 0.02 -0.04 0.89 0.89 1wisA12 GLN 118 H 0.06 0.08 0.16 -0.55 8.47 8.23 1wisA12 GLN 118 HA 0.09 0.16 0.70 -0.75 4.36 4.56 1wisA12 GLN 118 HB2 0.03 -0.05 0.09 -0.04 2.15 2.18 1wisA12 GLN 118 HB3 -0.02 0.09 -0.00 -0.04 2.02 2.04 1wisA12 GLN 118 HG2 0.20 0.07 -0.02 -0.04 2.40 2.61 1wisA12 GLN 118 HG3 0.18 -0.02 -0.01 -0.04 2.39 2.50 1wisA12 GLN 118 HE21 -0.35 0.05 0.01 -0.04 6.97 6.64 1wisA12 GLN 118 HE22 -0.25 -0.03 -0.01 -0.04 7.69 7.37 1wisA12 SER 119 H -0.00 0.18 0.15 -0.55 8.46 8.24 1wisA12 SER 119 HA 0.00 0.16 0.89 -0.75 4.49 4.79 1wisA12 SER 119 HB2 0.00 0.05 0.01 -0.04 3.95 3.97 1wisA12 SER 119 HB3 -0.00 0.03 0.11 -0.04 3.93 4.03 1wisA12 GLY 120 H -0.01 0.11 0.14 -0.55 8.43 8.12 1wisA12 GLY 120 HA2 -0.01 0.04 0.34 -0.51 4.01 3.86 1wisA12 GLY 120 HA3 -0.02 0.22 0.81 -0.51 4.01 4.51 1wisA12 PRO 121 HA -0.01 0.12 0.51 -0.51 4.44 4.55 1wisA12 PRO 121 HB2 -0.01 0.05 0.19 -0.04 2.28 2.48 1wisA12 PRO 121 HB3 -0.01 0.01 0.11 -0.04 2.02 2.10 1wisA12 PRO 121 HG2 -0.01 0.04 0.06 -0.04 2.03 2.08 1wisA12 PRO 121 HG3 -0.01 0.03 0.08 -0.04 2.03 2.08 1wisA12 PRO 121 HD2 -0.02 0.13 0.10 -0.04 3.68 3.85 1wisA12 PRO 121 HD3 -0.01 0.08 0.17 -0.04 3.65 3.85 1wisA12 SER 122 H -0.01 0.62 -0.28 -0.55 8.46 8.24 1wisA12 SER 122 HA -0.02 -0.02 0.18 -0.75 4.49 3.88 1wisA12 SER 122 HB2 -0.01 0.04 -0.03 -0.04 3.95 3.91 1wisA12 SER 122 HB3 -0.00 0.03 0.04 -0.04 3.93 3.96 1wisA12 SER 123 H -0.01 0.10 -0.00 -0.55 8.46 8.00 1wisA12 SER 123 HA -0.00 0.16 0.83 -0.75 4.49 4.72 1wisA12 SER 123 HB2 -0.01 0.07 -0.02 -0.04 3.95 3.95 1wisA12 SER 123 HB3 -0.01 -0.04 0.21 -0.04 3.93 4.06 1wisA12 GLY 124 H -0.00 0.12 -0.11 -0.55 8.43 7.90 1wisA12 GLY 124 HA2 0.00 0.08 0.16 -0.51 4.01 3.74 1wisA12 GLY 124 HA3 0.00 0.06 0.17 -0.51 4.01 3.72