============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. HIS 14 0.900 19.934 -5.131 -14.156 -99.200 -91.000 HIS 23 0.900 8.535 -11.101 3.948 -99.200 -91.000 PHE 26 1.000 -2.729 -5.419 3.811 -99.200 -91.000 TRP 38 1.040 6.401 -0.856 3.070 -99.200 -91.000 TRP6 38 1.020 4.489 0.472 3.378 -99.200 -91.000 TYR 51 0.840 9.946 2.105 1.295 -99.200 -91.000 TRP 55 1.040 -6.566 3.743 0.268 -99.200 -91.000 TRP6 55 1.020 -5.076 5.252 1.276 -99.200 -91.000 TYR 58 0.840 -11.419 -8.991 -6.652 -99.200 -91.000 HIS 67 0.900 -1.875 9.350 1.075 -99.200 -91.000 TYR 68 0.840 3.867 10.426 -4.412 -99.200 -91.000 TYR 76 0.840 -1.034 6.208 4.697 -99.200 -91.000 TYR 87 0.840 -11.336 -0.892 -0.107 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfnA12 GLY 1 HA2 0.06 -0.14 0.28 -0.51 4.01 3.70 1wfnA12 GLY 1 HA3 0.04 -0.05 0.20 -0.51 4.01 3.70 1wfnA12 SER 2 H 0.03 0.00 0.15 -0.55 8.46 8.10 1wfnA12 SER 2 HA 0.01 0.20 0.82 -0.75 4.49 4.76 1wfnA12 SER 2 HB2 0.02 -0.07 0.10 -0.04 3.95 3.96 1wfnA12 SER 2 HB3 -0.00 0.10 0.05 -0.04 3.93 4.04 1wfnA12 SER 3 H -0.01 0.18 0.25 -0.55 8.46 8.33 1wfnA12 SER 3 HA 0.00 0.17 1.00 -0.75 4.49 4.91 1wfnA12 SER 3 HB2 -0.00 0.06 -0.01 -0.04 3.95 3.96 1wfnA12 SER 3 HB3 -0.01 -0.00 0.10 -0.04 3.93 3.98 1wfnA12 GLY 4 H 0.00 0.10 0.10 -0.55 8.43 8.08 1wfnA12 GLY 4 HA2 -0.02 0.14 0.61 -0.51 4.01 4.23 1wfnA12 GLY 4 HA3 -0.01 -0.01 0.30 -0.51 4.01 3.79 1wfnA12 SER 5 H 0.01 0.06 0.14 -0.55 8.46 8.12 1wfnA12 SER 5 HA 0.01 0.05 0.32 -0.75 4.49 4.11 1wfnA12 SER 5 HB2 0.01 -0.01 0.04 -0.04 3.95 3.95 1wfnA12 SER 5 HB3 0.01 0.03 0.13 -0.04 3.93 4.05 1wfnA12 SER 6 H 0.00 0.11 0.05 -0.55 8.46 8.08 1wfnA12 SER 6 HA -0.00 0.22 0.91 -0.75 4.49 4.87 1wfnA12 SER 6 HB2 0.00 -0.06 0.21 -0.04 3.95 4.07 1wfnA12 SER 6 HB3 -0.00 0.03 0.10 -0.04 3.93 4.01 1wfnA12 GLY 7 H 0.00 0.15 -0.19 -0.55 8.43 7.85 1wfnA12 GLY 7 HA2 0.00 0.15 0.75 -0.51 4.01 4.41 1wfnA12 GLY 7 HA3 0.00 0.03 0.35 -0.51 4.01 3.88 1wfnA12 PRO 8 HA 0.00 0.08 0.59 -0.51 4.44 4.60 1wfnA12 PRO 8 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1wfnA12 PRO 8 HB3 0.00 0.02 0.09 -0.04 2.02 2.09 1wfnA12 PRO 8 HG2 0.00 0.04 0.11 -0.04 2.03 2.15 1wfnA12 PRO 8 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 1wfnA12 PRO 8 HD2 0.00 0.08 0.18 -0.04 3.68 3.90 1wfnA12 PRO 8 HD3 0.00 0.09 0.19 -0.04 3.65 3.90 1wfnA12 GLN 9 H 0.00 0.24 0.25 -0.55 8.47 8.41 1wfnA12 GLN 9 HA -0.00 0.18 0.73 -0.75 4.36 4.52 1wfnA12 GLN 9 HB2 -0.00 0.03 0.02 -0.04 2.15 2.16 1wfnA12 GLN 9 HB3 -0.00 0.04 -0.28 -0.04 2.02 1.75 1wfnA12 GLN 9 HG2 0.00 -0.07 -0.13 -0.04 2.40 2.16 1wfnA12 GLN 9 HG3 -0.00 -0.01 -0.23 -0.04 2.39 2.10 1wfnA12 GLN 9 HE21 0.00 -0.11 -0.03 -0.04 6.97 6.79 1wfnA12 GLN 9 HE22 0.00 0.04 -0.06 -0.04 7.69 7.63 1wfnA12 LEU 10 H -0.00 0.33 0.14 -0.55 8.37 8.29 1wfnA12 LEU 10 HA 0.00 0.09 0.78 -0.75 4.35 4.47 1wfnA12 LEU 10 HB2 -0.00 -0.02 -0.07 -0.04 1.64 1.51 1wfnA12 LEU 10 HB3 -0.00 0.02 -0.04 -0.04 1.64 1.58 1wfnA12 LEU 10 HG 0.00 0.13 0.10 -0.04 1.64 1.83 1wfnA12 LEU 10 HD13 0.00 -0.00 -0.10 -0.04 0.93 0.79 1wfnA12 LEU 10 HD23 0.00 -0.02 0.02 -0.04 0.89 0.85 1wfnA12 VAL 11 H 0.00 0.09 0.08 -0.55 8.24 7.87 1wfnA12 VAL 11 HA 0.00 -0.03 0.41 -0.75 4.13 3.76 1wfnA12 VAL 11 HB -0.00 0.25 0.04 -0.04 2.12 2.36 1wfnA12 VAL 11 HG13 -0.00 -0.00 -0.09 -0.04 0.97 0.84 1wfnA12 VAL 11 HG23 -0.00 -0.01 -0.05 -0.04 0.95 0.84 1wfnA12 ARG 12 H 0.00 0.19 0.13 -0.55 8.46 8.23 1wfnA12 ARG 12 HA -0.00 0.22 0.82 -0.75 4.34 4.63 1wfnA12 ARG 12 HB2 -0.00 -0.03 -0.32 -0.04 1.90 1.51 1wfnA12 ARG 12 HB3 0.01 -0.03 -0.06 -0.04 1.80 1.67 1wfnA12 ARG 12 HG2 -0.01 0.08 0.05 -0.04 1.67 1.74 1wfnA12 ARG 12 HG3 -0.01 0.05 0.03 -0.04 1.67 1.70 1wfnA12 ARG 12 HD2 -0.00 -0.04 -0.09 -0.04 3.22 3.04 1wfnA12 ARG 12 HD3 -0.00 -0.01 -0.08 -0.04 3.22 3.09 1wfnA12 THR 13 H -0.00 0.27 0.14 -0.55 8.28 8.14 1wfnA12 THR 13 HA 0.04 0.14 0.68 -0.75 4.39 4.49 1wfnA12 THR 13 HB 0.03 -0.03 0.13 -0.04 4.32 4.41 1wfnA12 THR 13 HG23 0.01 0.05 -0.27 -0.04 1.22 0.98 1wfnA12 HIS 14 H 0.11 0.14 0.15 -0.55 8.41 8.26 1wfnA12 HIS 14 HA -0.00 0.18 0.86 -0.75 4.63 4.92 1wfnA12 HIS 14 HB2 -0.00 -0.03 0.05 -0.04 3.26 3.24 1wfnA12 HIS 14 HB3 -0.00 -0.02 0.08 -0.04 3.20 3.21 1wfnA12 HIS 14 HD2 -0.00 -0.03 -0.33 -0.04 6.97 6.56 1wfnA12 HIS 14 HE1 0.00 -0.03 0.00 -0.04 7.75 7.68 1wfnA12 GLU 15 H -0.28 0.26 0.18 -0.55 8.60 8.21 1wfnA12 GLU 15 HA 0.03 0.14 0.98 -0.75 4.29 4.69 1wfnA12 GLU 15 HB2 -0.07 0.06 -0.01 -0.04 2.09 2.03 1wfnA12 GLU 15 HB3 -0.02 -0.01 -0.05 -0.04 1.99 1.87 1wfnA12 GLU 15 HG2 -0.01 -0.01 -0.07 -0.04 2.34 2.21 1wfnA12 GLU 15 HG3 -0.01 0.02 -0.51 -0.04 2.34 1.81 1wfnA12 ASP 16 H 0.03 0.05 0.12 -0.55 8.40 8.05 1wfnA12 ASP 16 HA 0.07 0.09 0.53 -0.75 4.63 4.57 1wfnA12 ASP 16 HB2 0.04 -0.02 0.11 -0.04 2.71 2.79 1wfnA12 ASP 16 HB3 0.01 -0.12 0.15 -0.04 2.70 2.70 1wfnA12 VAL 17 H -0.00 -0.06 0.01 -0.55 8.24 7.64 1wfnA12 VAL 17 HA -0.01 -0.03 0.21 -0.75 4.13 3.55 1wfnA12 VAL 17 HB -0.01 0.08 -0.26 -0.04 2.12 1.88 1wfnA12 VAL 17 HG13 -0.01 0.04 -0.33 -0.04 0.97 0.63 1wfnA12 VAL 17 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.87 1wfnA12 PRO 18 HA -0.01 0.44 0.46 -0.51 4.44 4.82 1wfnA12 PRO 18 HB2 0.02 -0.04 -0.07 -0.04 2.28 2.15 1wfnA12 PRO 18 HB3 0.01 0.10 -0.06 -0.04 2.02 2.03 1wfnA12 PRO 18 HG2 0.00 0.05 -0.06 -0.04 2.03 1.98 1wfnA12 PRO 18 HG3 -0.01 -0.02 -0.17 -0.04 2.03 1.79 1wfnA12 PRO 18 HD2 -0.01 0.04 0.10 -0.04 3.68 3.77 1wfnA12 PRO 18 HD3 -0.01 0.01 0.08 -0.04 3.65 3.69 1wfnA12 GLY 19 H -0.00 0.01 -0.03 -0.55 8.43 7.87 1wfnA12 GLY 19 HA2 -0.03 0.10 0.77 -0.51 4.01 4.34 1wfnA12 GLY 19 HA3 -0.02 0.05 0.38 -0.51 4.01 3.90 1wfnA12 PRO 20 HA -0.04 0.02 0.42 -0.51 4.44 4.34 1wfnA12 PRO 20 HB2 -0.04 0.23 0.07 -0.04 2.28 2.49 1wfnA12 PRO 20 HB3 -0.04 -0.02 0.04 -0.04 2.02 1.97 1wfnA12 PRO 20 HG2 -0.03 0.09 0.14 -0.04 2.03 2.18 1wfnA12 PRO 20 HG3 -0.03 0.03 0.09 -0.04 2.03 2.09 1wfnA12 PRO 20 HD2 -0.03 0.03 0.22 -0.04 3.68 3.87 1wfnA12 PRO 20 HD3 -0.03 0.11 0.22 -0.04 3.65 3.91 1wfnA12 VAL 21 H -0.06 0.09 0.12 -0.55 8.24 7.83 1wfnA12 VAL 21 HA 0.03 0.00 0.29 -0.75 4.13 3.70 1wfnA12 VAL 21 HB 0.04 -0.03 0.14 -0.04 2.12 2.23 1wfnA12 VAL 21 HG13 -0.10 0.01 -0.09 -0.04 0.97 0.75 1wfnA12 VAL 21 HG23 -0.18 0.03 -0.01 -0.04 0.95 0.75 1wfnA12 GLY 22 H 0.07 0.34 -0.12 -0.55 8.43 8.17 1wfnA12 GLY 22 HA2 -0.21 0.12 0.22 -0.51 4.01 3.63 1wfnA12 GLY 22 HA3 -0.02 -0.12 0.26 -0.51 4.01 3.62 1wfnA12 HIS 23 H 0.12 0.10 0.02 -0.55 8.41 8.11 1wfnA12 HIS 23 HA 0.00 0.19 0.85 -0.75 4.63 4.92 1wfnA12 HIS 23 HB2 -0.01 0.02 0.10 -0.04 3.26 3.33 1wfnA12 HIS 23 HB3 -0.01 0.04 0.05 -0.04 3.20 3.24 1wfnA12 HIS 23 HD2 0.00 0.03 -0.05 -0.04 6.97 6.91 1wfnA12 HIS 23 HE1 0.01 0.00 -0.01 -0.04 7.75 7.70 1wfnA12 LEU 24 H 0.02 0.17 0.07 -0.55 8.37 8.08 1wfnA12 LEU 24 HA 0.12 0.22 0.55 -0.75 4.35 4.49 1wfnA12 LEU 24 HB2 -0.04 -0.04 0.11 -0.04 1.64 1.62 1wfnA12 LEU 24 HB3 -0.29 -0.02 -0.03 -0.04 1.64 1.26 1wfnA12 LEU 24 HG 0.19 0.14 0.15 -0.04 1.64 2.08 1wfnA12 LEU 24 HD13 -0.08 0.05 0.08 -0.04 0.93 0.94 1wfnA12 LEU 24 HD23 0.11 -0.01 0.03 -0.04 0.89 0.98 1wfnA12 SER 25 H -0.09 0.59 0.42 -0.55 8.46 8.83 1wfnA12 SER 25 HA -0.26 0.16 0.79 -0.75 4.49 4.43 1wfnA12 SER 25 HB2 -0.05 0.15 -0.23 -0.04 3.95 3.78 1wfnA12 SER 25 HB3 -0.04 -0.11 -0.09 -0.04 3.93 3.64 1wfnA12 PHE 26 H -0.01 0.23 0.15 -0.55 8.34 8.16 1wfnA12 PHE 26 HA 0.05 0.48 1.09 -0.75 4.62 5.49 1wfnA12 PHE 26 HB2 0.04 -0.02 0.10 -0.04 3.15 3.23 1wfnA12 PHE 26 HB3 0.03 -0.03 -0.03 -0.04 3.06 2.99 1wfnA12 PHE 26 HD2 0.08 0.09 0.02 -0.04 7.28 7.43 1wfnA12 PHE 26 HE2 0.12 0.03 -0.23 -0.04 7.38 7.26 1wfnA12 PHE 26 HZ 0.11 0.07 0.04 -0.04 7.32 7.50 1wfnA12 SER 27 H 0.14 0.64 0.30 -0.55 8.46 8.99 1wfnA12 SER 27 HA 0.06 0.20 0.82 -0.75 4.49 4.81 1wfnA12 SER 27 HB2 0.01 -0.09 0.13 -0.04 3.95 3.96 1wfnA12 SER 27 HB3 0.03 0.09 -0.10 -0.04 3.93 3.91 1wfnA12 GLU 28 H 0.00 0.18 0.16 -0.55 8.60 8.40 1wfnA12 GLU 28 HA -0.02 0.08 0.36 -0.75 4.29 3.96 1wfnA12 GLU 28 HB2 -0.03 -0.00 -0.22 -0.04 2.09 1.80 1wfnA12 GLU 28 HB3 -0.04 0.02 0.18 -0.04 1.99 2.11 1wfnA12 GLU 28 HG2 -0.02 -0.03 0.03 -0.04 2.34 2.28 1wfnA12 GLU 28 HG3 -0.03 0.02 -0.01 -0.04 2.34 2.27 1wfnA12 ILE 29 H -0.01 0.04 -0.21 -0.55 8.25 7.53 1wfnA12 ILE 29 HA -0.07 0.12 0.86 -0.75 4.18 4.34 1wfnA12 ILE 29 HB -0.02 0.04 0.05 -0.04 1.89 1.92 1wfnA12 ILE 29 HG12 -0.00 0.05 -0.20 -0.04 1.49 1.29 1wfnA12 ILE 29 HG13 0.03 -0.07 -0.23 -0.04 1.21 0.90 1wfnA12 ILE 29 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.77 1wfnA12 ILE 29 HD13 0.00 0.05 -0.17 -0.04 0.88 0.72 1wfnA12 LEU 30 H -0.09 0.75 0.36 -0.55 8.37 8.84 1wfnA12 LEU 30 HA -0.04 0.29 0.98 -0.75 4.35 4.82 1wfnA12 LEU 30 HB2 -0.09 -0.08 0.27 -0.04 1.64 1.71 1wfnA12 LEU 30 HB3 -0.05 -0.08 0.23 -0.04 1.64 1.70 1wfnA12 LEU 30 HG -0.06 -0.03 -0.01 -0.04 1.64 1.50 1wfnA12 LEU 30 HD13 -0.04 0.04 -0.06 -0.04 0.93 0.83 1wfnA12 LEU 30 HD23 -0.07 0.05 -0.28 -0.04 0.89 0.54 1wfnA12 ASP 31 H -0.06 0.04 0.16 -0.55 8.40 8.00 1wfnA12 ASP 31 HA -0.04 0.20 0.78 -0.75 4.63 4.82 1wfnA12 ASP 31 HB2 -0.02 0.04 -0.12 -0.04 2.71 2.56 1wfnA12 ASP 31 HB3 -0.02 0.04 -0.30 -0.04 2.70 2.38 1wfnA12 THR 32 H -0.09 -0.02 0.08 -0.55 8.28 7.71 1wfnA12 THR 32 HA -0.17 0.21 0.42 -0.75 4.39 4.10 1wfnA12 THR 32 HB -0.07 0.21 -0.09 -0.04 4.32 4.33 1wfnA12 THR 32 HG23 -0.03 0.02 -0.46 -0.04 1.22 0.72 1wfnA12 SER 33 H -0.16 0.12 -0.01 -0.55 8.46 7.85 1wfnA12 SER 33 HA -0.32 0.13 0.39 -0.75 4.49 3.94 1wfnA12 SER 33 HB2 -0.18 0.21 0.17 -0.04 3.95 4.11 1wfnA12 SER 33 HB3 -0.18 -0.05 0.25 -0.04 3.93 3.92 1wfnA12 LEU 34 H -0.27 0.40 0.32 -0.55 8.37 8.28 1wfnA12 LEU 34 HA -0.10 0.34 0.67 -0.75 4.35 4.50 1wfnA12 LEU 34 HB2 -0.10 0.09 0.01 -0.04 1.64 1.60 1wfnA12 LEU 34 HB3 -0.15 -0.07 -0.14 -0.04 1.64 1.24 1wfnA12 LEU 34 HG -0.30 -0.13 -0.17 -0.04 1.64 1.00 1wfnA12 LEU 34 HD13 -0.20 0.02 -0.38 -0.04 0.93 0.33 1wfnA12 LEU 34 HD23 -0.33 0.01 -0.24 -0.04 0.89 0.29 1wfnA12 LYS 35 H -0.01 0.78 0.20 -0.55 8.42 8.84 1wfnA12 LYS 35 HA -0.00 0.09 0.93 -0.75 4.32 4.59 1wfnA12 LYS 35 HB2 -0.04 -0.01 -0.07 -0.04 1.87 1.71 1wfnA12 LYS 35 HB3 0.01 -0.02 -0.09 -0.04 1.79 1.65 1wfnA12 LYS 35 HG2 -0.01 -0.05 -0.23 -0.04 1.46 1.13 1wfnA12 LYS 35 HG3 0.02 0.17 -0.30 -0.04 1.46 1.30 1wfnA12 LYS 35 HD2 -0.07 -0.01 -0.11 -0.04 1.69 1.47 1wfnA12 LYS 35 HD3 -0.05 -0.00 -0.12 -0.04 1.68 1.46 1wfnA12 LYS 35 HE2 -0.05 0.07 -0.23 -0.04 2.99 2.74 1wfnA12 LYS 35 HE3 -0.06 -0.14 -0.39 -0.04 2.99 2.35 1wfnA12 VAL 36 H 0.20 0.82 0.31 -0.55 8.24 9.03 1wfnA12 VAL 36 HA 0.50 0.35 1.08 -0.75 4.13 5.30 1wfnA12 VAL 36 HB 0.56 0.04 0.15 -0.04 2.12 2.84 1wfnA12 VAL 36 HG13 0.71 0.02 -0.08 -0.04 0.97 1.58 1wfnA12 VAL 36 HG23 0.36 -0.03 -0.16 -0.04 0.95 1.07 1wfnA12 SER 37 H 0.24 0.56 0.46 -0.55 8.46 9.17 1wfnA12 SER 37 HA -0.43 0.26 1.01 -0.75 4.49 4.57 1wfnA12 SER 37 HB2 -0.15 -0.03 -0.04 -0.04 3.95 3.69 1wfnA12 SER 37 HB3 -0.02 -0.05 -0.19 -0.04 3.93 3.62 1wfnA12 TRP 38 H -0.52 0.37 0.24 -0.55 7.97 7.51 1wfnA12 TRP 38 HA -0.06 0.17 0.18 -0.75 4.62 4.16 1wfnA12 TRP 38 HB2 -0.10 -0.17 0.00 -0.04 3.23 2.91 1wfnA12 TRP 38 HB3 -0.07 0.11 -0.09 -0.04 3.23 3.14 1wfnA12 TRP 38 HD1 -0.39 0.17 -0.16 -0.04 7.22 6.80 1wfnA12 TRP 38 HE1 -1.38 0.08 -0.09 -0.04 10.20 8.78 1wfnA12 TRP 38 HE3 0.01 0.02 -0.51 -0.04 7.59 7.07 1wfnA12 TRP 38 HZ2 0.02 0.08 -0.30 -0.04 7.44 7.20 1wfnA12 TRP 38 HZ3 0.14 -0.08 -0.35 -0.04 7.13 6.79 1wfnA12 TRP 38 HH2 0.12 -0.02 -0.43 -0.04 7.19 6.82 1wfnA12 GLN 39 H 0.25 0.06 0.06 -0.55 8.47 8.29 1wfnA12 GLN 39 HA -0.03 0.26 0.85 -0.75 4.36 4.69 1wfnA12 GLN 39 HB2 0.11 -0.16 0.01 -0.04 2.15 2.06 1wfnA12 GLN 39 HB3 0.07 0.13 0.08 -0.04 2.02 2.26 1wfnA12 GLN 39 HG2 0.00 0.03 0.12 -0.04 2.40 2.52 1wfnA12 GLN 39 HG3 0.03 0.06 -0.13 -0.04 2.39 2.31 1wfnA12 GLN 39 HE21 0.05 -0.04 0.07 -0.04 6.97 7.01 1wfnA12 GLN 39 HE22 0.06 0.01 0.02 -0.04 7.69 7.74 1wfnA12 GLU 40 H 0.06 0.14 0.12 -0.55 8.60 8.38 1wfnA12 GLU 40 HA 0.19 0.18 0.61 -0.75 4.29 4.51 1wfnA12 GLU 40 HB2 0.08 -0.06 0.13 -0.04 2.09 2.20 1wfnA12 GLU 40 HB3 0.10 0.08 -0.04 -0.04 1.99 2.08 1wfnA12 GLU 40 HG2 0.23 0.04 0.04 -0.04 2.34 2.61 1wfnA12 GLU 40 HG3 0.25 0.00 -0.07 -0.04 2.34 2.48 1wfnA12 PRO 41 HA 0.02 0.17 0.44 -0.51 4.44 4.56 1wfnA12 PRO 41 HB2 0.04 -0.23 -0.24 -0.04 2.28 1.81 1wfnA12 PRO 41 HB3 0.03 0.37 -0.38 -0.04 2.02 2.00 1wfnA12 PRO 41 HG2 0.12 0.00 -0.10 -0.04 2.03 2.01 1wfnA12 PRO 41 HG3 0.15 0.10 -0.11 -0.04 2.03 2.14 1wfnA12 PRO 41 HD2 0.22 0.08 0.17 -0.04 3.68 4.12 1wfnA12 PRO 41 HD3 0.27 0.22 0.26 -0.04 3.65 4.36 1wfnA12 GLY 42 H 0.01 0.25 0.13 -0.55 8.43 8.27 1wfnA12 GLY 42 HA2 0.02 0.14 0.54 -0.51 4.01 4.21 1wfnA12 GLY 42 HA3 0.01 0.07 0.33 -0.51 4.01 3.91 1wfnA12 GLU 43 H 0.01 0.08 -0.25 -0.55 8.60 7.90 1wfnA12 GLU 43 HA 0.00 0.23 0.82 -0.75 4.29 4.58 1wfnA12 GLU 43 HB2 -0.01 -0.07 0.12 -0.04 2.09 2.08 1wfnA12 GLU 43 HB3 -0.02 0.11 0.19 -0.04 1.99 2.23 1wfnA12 GLU 43 HG2 -0.02 -0.04 -0.09 -0.04 2.34 2.16 1wfnA12 GLU 43 HG3 -0.04 0.05 0.02 -0.04 2.34 2.34 1wfnA12 LYS 44 H 0.03 0.28 -0.68 -0.55 8.42 7.49 1wfnA12 LYS 44 HA 0.03 0.01 0.21 -0.75 4.32 3.82 1wfnA12 LYS 44 HB2 0.03 -0.05 0.06 -0.04 1.87 1.86 1wfnA12 LYS 44 HB3 0.03 0.15 0.08 -0.04 1.79 2.00 1wfnA12 LYS 44 HG2 0.07 -0.05 0.04 -0.04 1.46 1.48 1wfnA12 LYS 44 HG3 0.05 0.16 0.05 -0.04 1.46 1.68 1wfnA12 LYS 44 HD2 0.04 -0.03 0.05 -0.04 1.69 1.71 1wfnA12 LYS 44 HD3 0.05 -0.06 0.08 -0.04 1.68 1.71 1wfnA12 LYS 44 HE2 0.10 -0.04 0.03 -0.04 2.99 3.04 1wfnA12 LYS 44 HE3 0.09 0.10 -0.02 -0.04 2.99 3.13 1wfnA12 ASN 45 H 0.01 -0.01 -0.61 -0.55 8.53 7.38 1wfnA12 ASN 45 HA 0.02 -0.07 0.23 -0.75 4.76 4.18 1wfnA12 ASN 45 HB2 -0.00 0.08 -0.40 -0.04 2.88 2.52 1wfnA12 ASN 45 HB3 0.02 0.11 0.25 -0.04 2.79 3.12 1wfnA12 ASN 45 HD21 -0.03 0.23 0.05 -0.04 7.03 7.24 1wfnA12 ASN 45 HD22 -0.07 -0.15 0.05 -0.04 7.74 7.53 1wfnA12 GLY 46 H 0.02 0.05 -0.37 -0.55 8.43 7.57 1wfnA12 GLY 46 HA2 0.01 -0.02 0.20 -0.51 4.01 3.69 1wfnA12 GLY 46 HA3 0.01 0.16 0.80 -0.51 4.01 4.46 1wfnA12 ILE 47 H -0.00 0.13 0.10 -0.55 8.25 7.93 1wfnA12 ILE 47 HA 0.00 0.15 0.94 -0.75 4.18 4.52 1wfnA12 ILE 47 HB -0.00 -0.05 0.16 -0.04 1.89 1.95 1wfnA12 ILE 47 HG12 0.01 -0.07 -0.13 -0.04 1.49 1.25 1wfnA12 ILE 47 HG13 0.00 0.01 -0.00 -0.04 1.21 1.18 1wfnA12 ILE 47 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.83 1wfnA12 ILE 47 HD13 0.01 0.04 -0.01 -0.04 0.88 0.88 1wfnA12 LEU 48 H -0.01 0.15 0.13 -0.55 8.37 8.09 1wfnA12 LEU 48 HA -0.08 0.06 0.46 -0.75 4.35 4.04 1wfnA12 LEU 48 HB2 -0.08 -0.01 0.14 -0.04 1.64 1.65 1wfnA12 LEU 48 HB3 -0.31 0.07 0.12 -0.04 1.64 1.48 1wfnA12 LEU 48 HG 0.02 -0.01 0.10 -0.04 1.64 1.71 1wfnA12 LEU 48 HD13 0.20 0.01 0.03 -0.04 0.93 1.13 1wfnA12 LEU 48 HD23 -0.00 0.05 -0.07 -0.04 0.89 0.82 1wfnA12 THR 49 H -0.11 0.86 0.66 -0.55 8.28 9.14 1wfnA12 THR 49 HA -0.05 0.11 0.82 -0.75 4.39 4.51 1wfnA12 THR 49 HB -0.05 -0.04 -0.06 -0.04 4.32 4.13 1wfnA12 THR 49 HG23 -0.04 -0.04 -0.23 -0.04 1.22 0.88 1wfnA12 GLY 50 H -0.25 0.46 0.26 -0.55 8.43 8.35 1wfnA12 GLY 50 HA2 -0.14 -0.08 -0.30 -0.51 4.01 2.99 1wfnA12 GLY 50 HA3 -0.03 0.23 0.54 -0.51 4.01 4.24 1wfnA12 TYR 51 H 0.20 0.43 0.17 -0.55 8.29 8.53 1wfnA12 TYR 51 HA 0.03 0.09 1.12 -0.75 4.56 5.04 1wfnA12 TYR 51 HB2 0.36 -0.05 0.07 -0.04 3.06 3.40 1wfnA12 TYR 51 HB3 -0.06 0.06 -0.05 -0.04 2.98 2.89 1wfnA12 TYR 51 HD2 0.16 0.17 0.00 -0.04 7.15 7.45 1wfnA12 TYR 51 HE2 0.15 -0.05 -0.16 -0.04 6.85 6.74 1wfnA12 ARG 52 H 0.04 0.24 0.04 -0.55 8.46 8.23 1wfnA12 ARG 52 HA -0.01 0.22 0.90 -0.75 4.34 4.70 1wfnA12 ARG 52 HB2 0.07 -0.07 0.02 -0.04 1.90 1.87 1wfnA12 ARG 52 HB3 -0.05 -0.04 0.08 -0.04 1.80 1.74 1wfnA12 ARG 52 HG2 -0.30 0.21 0.11 -0.04 1.67 1.65 1wfnA12 ARG 52 HG3 -0.17 -0.06 0.01 -0.04 1.67 1.41 1wfnA12 ARG 52 HD2 -0.10 -0.01 -0.11 -0.04 3.22 2.97 1wfnA12 ARG 52 HD3 -0.19 -0.01 -0.06 -0.04 3.22 2.92 1wfnA12 ILE 53 H -0.13 0.27 0.21 -0.55 8.25 8.06 1wfnA12 ILE 53 HA -0.18 0.32 1.06 -0.75 4.18 4.62 1wfnA12 ILE 53 HB -0.12 0.01 -0.15 -0.04 1.89 1.59 1wfnA12 ILE 53 HG12 0.22 -0.06 -0.31 -0.04 1.49 1.30 1wfnA12 ILE 53 HG13 0.10 -0.00 -0.14 -0.04 1.21 1.13 1wfnA12 ILE 53 HG23 -0.15 -0.01 -0.08 -0.04 0.93 0.65 1wfnA12 ILE 53 HD13 0.39 -0.01 -0.19 -0.04 0.88 1.04 1wfnA12 SER 54 H -0.06 0.46 0.19 -0.55 8.46 8.51 1wfnA12 SER 54 HA -0.40 0.17 0.81 -0.75 4.49 4.32 1wfnA12 SER 54 HB2 -0.14 -0.08 0.09 -0.04 3.95 3.78 1wfnA12 SER 54 HB3 -0.25 0.28 0.21 -0.04 3.93 4.12 1wfnA12 TRP 55 H -0.58 0.14 0.18 -0.55 7.97 7.16 1wfnA12 TRP 55 HA 0.05 0.21 0.94 -0.75 4.62 5.07 1wfnA12 TRP 55 HB2 0.03 -0.00 -0.07 -0.04 3.23 3.15 1wfnA12 TRP 55 HB3 0.04 -0.04 -0.05 -0.04 3.23 3.13 1wfnA12 TRP 55 HD1 0.06 0.06 -0.35 -0.04 7.22 6.95 1wfnA12 TRP 55 HE1 0.01 0.10 -0.14 -0.04 10.20 10.13 1wfnA12 TRP 55 HE3 0.06 -0.02 -0.15 -0.04 7.59 7.44 1wfnA12 TRP 55 HZ2 0.08 0.11 0.04 -0.04 7.44 7.64 1wfnA12 TRP 55 HZ3 -0.03 0.02 -0.13 -0.04 7.13 6.95 1wfnA12 TRP 55 HH2 0.54 0.03 -0.00 -0.04 7.19 7.72 1wfnA12 GLU 56 H 0.36 0.30 0.16 -0.55 8.60 8.87 1wfnA12 GLU 56 HA 0.33 0.28 0.54 -0.75 4.29 4.69 1wfnA12 GLU 56 HB2 0.02 0.01 -0.05 -0.04 2.09 2.03 1wfnA12 GLU 56 HB3 -0.01 0.02 -0.27 -0.04 1.99 1.70 1wfnA12 GLU 56 HG2 0.03 0.06 -0.08 -0.04 2.34 2.31 1wfnA12 GLU 56 HG3 0.02 0.22 -0.21 -0.04 2.34 2.33 1wfnA12 GLU 57 H -0.06 0.09 0.12 -0.55 8.60 8.20 1wfnA12 GLU 57 HA -1.05 0.11 0.41 -0.75 4.29 3.00 1wfnA12 GLU 57 HB2 -0.16 -0.02 0.09 -0.04 2.09 1.96 1wfnA12 GLU 57 HB3 -0.18 -0.12 0.07 -0.04 1.99 1.72 1wfnA12 GLU 57 HG2 -1.13 0.01 0.00 -0.04 2.34 1.18 1wfnA12 GLU 57 HG3 -0.19 0.00 0.01 -0.04 2.34 2.12 1wfnA12 TYR 58 H -0.06 0.20 0.25 -0.55 8.29 8.13 1wfnA12 TYR 58 HA -0.05 0.06 0.27 -0.75 4.56 4.09 1wfnA12 TYR 58 HB2 -0.06 -0.00 0.10 -0.04 3.06 3.05 1wfnA12 TYR 58 HB3 -0.08 -0.13 0.20 -0.04 2.98 2.93 1wfnA12 TYR 58 HD2 -0.02 -0.03 -0.04 -0.04 7.15 7.02 1wfnA12 TYR 58 HE2 -0.01 0.01 -0.05 -0.04 6.85 6.77 1wfnA12 ASN 59 H -0.02 0.06 -0.14 -0.55 8.53 7.89 1wfnA12 ASN 59 HA -0.32 0.30 0.85 -0.75 4.76 4.85 1wfnA12 ASN 59 HB2 -0.64 -0.01 -0.06 -0.04 2.88 2.13 1wfnA12 ASN 59 HB3 -0.11 -0.03 0.20 -0.04 2.79 2.81 1wfnA12 ASN 59 HD21 -0.34 -0.01 -0.03 -0.04 7.03 6.60 1wfnA12 ASN 59 HD22 -0.17 0.01 -0.01 -0.04 7.74 7.52 1wfnA12 ARG 60 H -0.11 0.45 -0.44 -0.55 8.46 7.81 1wfnA12 ARG 60 HA -0.06 0.12 0.62 -0.75 4.34 4.27 1wfnA12 ARG 60 HB2 -0.06 -0.08 -0.01 -0.04 1.90 1.72 1wfnA12 ARG 60 HB3 -0.04 0.02 0.06 -0.04 1.80 1.80 1wfnA12 ARG 60 HG2 -0.04 0.36 -0.47 -0.04 1.67 1.48 1wfnA12 ARG 60 HG3 -0.07 -0.24 -0.56 -0.04 1.67 0.76 1wfnA12 ARG 60 HD2 -0.08 -0.04 -0.04 -0.04 3.22 3.03 1wfnA12 ARG 60 HD3 -0.05 0.00 -0.04 -0.04 3.22 3.09 1wfnA12 THR 61 H -0.05 0.17 0.09 -0.55 8.28 7.94 1wfnA12 THR 61 HA -0.05 0.25 0.60 -0.75 4.39 4.43 1wfnA12 THR 61 HB -0.05 -0.02 0.06 -0.04 4.32 4.27 1wfnA12 THR 61 HG23 -0.06 0.03 -0.05 -0.04 1.22 1.10 1wfnA12 ASN 62 H -0.03 0.01 -0.00 -0.55 8.53 7.96 1wfnA12 ASN 62 HA -0.03 0.10 0.34 -0.75 4.76 4.42 1wfnA12 ASN 62 HB2 -0.01 -0.08 0.09 -0.04 2.88 2.83 1wfnA12 ASN 62 HB3 -0.00 0.08 -0.09 -0.04 2.79 2.73 1wfnA12 ASN 62 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 1wfnA12 ASN 62 HD22 -0.01 0.01 0.02 -0.04 7.74 7.72 1wfnA12 THR 63 H -0.00 -0.01 -0.65 -0.55 8.28 7.07 1wfnA12 THR 63 HA 0.04 0.20 0.63 -0.75 4.39 4.51 1wfnA12 THR 63 HB 0.20 0.08 0.10 -0.04 4.32 4.66 1wfnA12 THR 63 HG23 0.03 -0.01 -0.09 -0.04 1.22 1.11 1wfnA12 ARG 64 H -0.06 0.44 -0.59 -0.55 8.46 7.69 1wfnA12 ARG 64 HA -0.15 0.27 0.88 -0.75 4.34 4.58 1wfnA12 ARG 64 HB2 -0.08 -0.14 0.10 -0.04 1.90 1.74 1wfnA12 ARG 64 HB3 -0.10 0.04 0.16 -0.04 1.80 1.85 1wfnA12 ARG 64 HG2 -0.14 -0.09 -0.17 -0.04 1.67 1.23 1wfnA12 ARG 64 HG3 -0.22 0.14 -0.22 -0.04 1.67 1.33 1wfnA12 ARG 64 HD2 -0.12 0.04 -0.10 -0.04 3.22 3.00 1wfnA12 ARG 64 HD3 -0.09 -0.06 -0.05 -0.04 3.22 2.97 1wfnA12 VAL 65 H -0.57 0.32 0.29 -0.55 8.24 7.73 1wfnA12 VAL 65 HA -0.43 0.18 0.95 -0.75 4.13 4.08 1wfnA12 VAL 65 HB -0.80 0.07 -0.03 -0.04 2.12 1.31 1wfnA12 VAL 65 HG13 -3.01 0.02 0.03 -0.04 0.97 -2.03 1wfnA12 VAL 65 HG23 -0.71 0.01 0.00 -0.04 0.95 0.21 1wfnA12 THR 66 H -0.49 0.18 0.16 -0.55 8.28 7.58 1wfnA12 THR 66 HA -0.44 0.29 1.06 -0.75 4.39 4.54 1wfnA12 THR 66 HB -0.27 -0.04 0.14 -0.04 4.32 4.11 1wfnA12 THR 66 HG23 -0.37 0.01 -0.07 -0.04 1.22 0.75 1wfnA12 HIS 67 H -0.41 0.60 0.32 -0.55 8.41 8.39 1wfnA12 HIS 67 HA -0.29 0.18 0.98 -0.75 4.63 4.75 1wfnA12 HIS 67 HB2 -0.38 0.05 -0.01 -0.04 3.26 2.88 1wfnA12 HIS 67 HB3 -0.25 -0.00 -0.02 -0.04 3.20 2.89 1wfnA12 HIS 67 HD2 -0.02 0.01 0.20 -0.04 6.97 7.12 1wfnA12 HIS 67 HE1 0.50 -0.01 0.01 -0.04 7.75 8.21 1wfnA12 TYR 68 H 0.15 0.22 0.19 -0.55 8.29 8.29 1wfnA12 TYR 68 HA 0.05 0.19 0.95 -0.75 4.56 4.99 1wfnA12 TYR 68 HB2 0.06 -0.03 0.10 -0.04 3.06 3.15 1wfnA12 TYR 68 HB3 0.04 0.05 -0.06 -0.04 2.98 2.96 1wfnA12 TYR 68 HD2 0.02 -0.00 -0.07 -0.04 7.15 7.05 1wfnA12 TYR 68 HE2 -0.02 -0.01 -0.09 -0.04 6.85 6.69 1wfnA12 LEU 69 H 0.23 0.40 0.24 -0.55 8.37 8.70 1wfnA12 LEU 69 HA 0.19 0.19 1.02 -0.75 4.35 4.99 1wfnA12 LEU 69 HB2 0.44 0.06 0.10 -0.04 1.64 2.20 1wfnA12 LEU 69 HB3 0.29 -0.04 0.15 -0.04 1.64 2.00 1wfnA12 LEU 69 HG 0.18 -0.07 -0.29 -0.04 1.64 1.42 1wfnA12 LEU 69 HD13 0.53 -0.00 -0.23 -0.04 0.93 1.19 1wfnA12 LEU 69 HD23 0.23 0.03 -0.10 -0.04 0.89 1.01 1wfnA12 PRO 70 HA 0.06 0.33 0.63 -0.51 4.44 4.95 1wfnA12 PRO 70 HB2 0.08 -0.05 0.11 -0.04 2.28 2.38 1wfnA12 PRO 70 HB3 0.06 0.12 0.15 -0.04 2.02 2.31 1wfnA12 PRO 70 HG2 0.10 -0.07 0.11 -0.04 2.03 2.13 1wfnA12 PRO 70 HG3 0.08 0.10 0.12 -0.04 2.03 2.29 1wfnA12 PRO 70 HD2 0.19 0.07 0.27 -0.04 3.68 4.17 1wfnA12 PRO 70 HD3 0.14 0.21 0.29 -0.04 3.65 4.25 1wfnA12 ASN 71 H 0.03 0.25 -0.01 -0.55 8.53 8.25 1wfnA12 ASN 71 HA -0.10 0.16 0.44 -0.75 4.76 4.51 1wfnA12 ASN 71 HB2 -0.02 -0.04 0.07 -0.04 2.88 2.85 1wfnA12 ASN 71 HB3 -0.10 -0.01 -0.51 -0.04 2.79 2.13 1wfnA12 ASN 71 HD21 0.00 0.06 0.06 -0.04 7.03 7.12 1wfnA12 ASN 71 HD22 0.01 -0.09 0.00 -0.04 7.74 7.62 1wfnA12 VAL 72 H 0.17 -0.10 -0.81 -0.55 8.24 6.96 1wfnA12 VAL 72 HA 0.11 0.23 0.85 -0.75 4.13 4.56 1wfnA12 VAL 72 HB 0.05 0.01 0.01 -0.04 2.12 2.14 1wfnA12 VAL 72 HG13 0.05 -0.01 -0.21 -0.04 0.97 0.76 1wfnA12 VAL 72 HG23 0.07 -0.03 -0.06 -0.04 0.95 0.89 1wfnA12 THR 73 H 0.18 -0.03 -0.02 -0.55 8.28 7.87 1wfnA12 THR 73 HA -0.03 0.11 0.76 -0.75 4.39 4.48 1wfnA12 THR 73 HB 0.17 0.00 0.16 -0.04 4.32 4.61 1wfnA12 THR 73 HG23 0.04 -0.03 0.02 -0.04 1.22 1.21 1wfnA12 LEU 74 H -0.36 0.09 0.18 -0.55 8.37 7.73 1wfnA12 LEU 74 HA -1.13 0.23 0.65 -0.75 4.35 3.35 1wfnA12 LEU 74 HB2 -0.70 0.05 -0.02 -0.04 1.64 0.93 1wfnA12 LEU 74 HB3 -1.21 -0.05 -0.21 -0.04 1.64 0.12 1wfnA12 LEU 74 HG -0.17 -0.06 -0.76 -0.04 1.64 0.60 1wfnA12 LEU 74 HD13 -0.13 -0.02 -0.08 -0.04 0.93 0.66 1wfnA12 LEU 74 HD23 -0.10 -0.01 -0.38 -0.04 0.89 0.36 1wfnA12 GLU 75 H -0.51 0.09 0.15 -0.55 8.60 7.77 1wfnA12 GLU 75 HA -0.81 0.28 0.87 -0.75 4.29 3.88 1wfnA12 GLU 75 HB2 -0.18 0.18 0.14 -0.04 2.09 2.19 1wfnA12 GLU 75 HB3 -0.38 -0.08 -0.08 -0.04 1.99 1.41 1wfnA12 GLU 75 HG2 -0.19 -0.11 0.09 -0.04 2.34 2.09 1wfnA12 GLU 75 HG3 -0.11 -0.01 -0.21 -0.04 2.34 1.97 1wfnA12 TYR 76 H 0.18 0.64 0.30 -0.55 8.29 8.86 1wfnA12 TYR 76 HA 0.03 0.05 0.62 -0.75 4.56 4.51 1wfnA12 TYR 76 HB2 0.25 0.10 -0.23 -0.04 3.06 3.14 1wfnA12 TYR 76 HB3 0.42 -0.04 -0.14 -0.04 2.98 3.18 1wfnA12 TYR 76 HD2 0.14 -0.07 -0.35 -0.04 7.15 6.83 1wfnA12 TYR 76 HE2 -0.10 -0.09 -0.05 -0.04 6.85 6.57 1wfnA12 ARG 77 H -0.51 0.15 0.16 -0.55 8.46 7.71 1wfnA12 ARG 77 HA -0.11 0.14 0.94 -0.75 4.34 4.56 1wfnA12 ARG 77 HB2 -0.18 -0.04 0.05 -0.04 1.90 1.69 1wfnA12 ARG 77 HB3 -0.32 -0.02 0.11 -0.04 1.80 1.52 1wfnA12 ARG 77 HG2 -0.21 -0.03 -0.22 -0.04 1.67 1.17 1wfnA12 ARG 77 HG3 -0.19 0.16 -0.05 -0.04 1.67 1.55 1wfnA12 ARG 77 HD2 -0.12 0.00 -0.10 -0.04 3.22 2.96 1wfnA12 ARG 77 HD3 -0.10 -0.01 -0.12 -0.04 3.22 2.94 1wfnA12 VAL 78 H -0.22 1.20 0.56 -0.55 8.24 9.23 1wfnA12 VAL 78 HA -0.67 0.20 0.88 -0.75 4.13 3.79 1wfnA12 VAL 78 HB -1.48 0.04 -0.00 -0.04 2.12 0.63 1wfnA12 VAL 78 HG13 -0.14 -0.02 0.01 -0.04 0.97 0.77 1wfnA12 VAL 78 HG23 -0.98 -0.05 -0.25 -0.04 0.95 -0.37 1wfnA12 THR 79 H -0.74 0.33 0.19 -0.55 8.28 7.51 1wfnA12 THR 79 HA -0.27 0.20 0.94 -0.75 4.39 4.50 1wfnA12 THR 79 HB -0.10 -0.02 0.06 -0.04 4.32 4.22 1wfnA12 THR 79 HG23 -0.18 0.02 -0.41 -0.04 1.22 0.60 1wfnA12 GLY 80 H -0.13 0.42 0.35 -0.55 8.43 8.53 1wfnA12 GLY 80 HA2 0.01 -0.01 0.36 -0.51 4.01 3.86 1wfnA12 GLY 80 HA3 0.08 0.17 0.86 -0.51 4.01 4.61 1wfnA12 LEU 81 H -0.19 0.30 0.15 -0.55 8.37 8.08 1wfnA12 LEU 81 HA -0.08 0.22 0.60 -0.75 4.35 4.34 1wfnA12 LEU 81 HB2 -0.49 -0.00 -0.04 -0.04 1.64 1.07 1wfnA12 LEU 81 HB3 -1.77 0.04 -0.01 -0.04 1.64 -0.14 1wfnA12 LEU 81 HG -0.48 0.07 -0.44 -0.04 1.64 0.75 1wfnA12 LEU 81 HD13 -0.53 -0.02 -0.41 -0.04 0.93 -0.06 1wfnA12 LEU 81 HD23 -0.69 0.03 -0.31 -0.04 0.89 -0.13 1wfnA12 THR 82 H -0.00 0.19 0.12 -0.55 8.28 8.03 1wfnA12 THR 82 HA 0.07 0.13 0.85 -0.75 4.39 4.69 1wfnA12 THR 82 HB 0.31 -0.03 -0.06 -0.04 4.32 4.49 1wfnA12 THR 82 HG23 0.08 0.02 0.01 -0.04 1.22 1.29 1wfnA12 ALA 83 H 0.04 0.06 0.08 -0.55 8.40 8.04 1wfnA12 ALA 83 HA 0.01 0.12 0.56 -0.75 4.34 4.27 1wfnA12 ALA 83 HB3 0.01 -0.01 0.06 -0.04 1.41 1.43 1wfnA12 LEU 84 H 0.01 0.12 -0.01 -0.55 8.37 7.95 1wfnA12 LEU 84 HA 0.02 0.23 0.26 -0.75 4.35 4.11 1wfnA12 LEU 84 HB2 0.01 0.02 -0.08 -0.04 1.64 1.56 1wfnA12 LEU 84 HB3 0.01 -0.01 0.13 -0.04 1.64 1.73 1wfnA12 LEU 84 HG 0.00 -0.12 -0.04 -0.04 1.64 1.44 1wfnA12 LEU 84 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1wfnA12 LEU 84 HD23 0.00 -0.04 0.08 -0.04 0.89 0.89 1wfnA12 THR 85 H 0.09 0.15 -0.10 -0.55 8.28 7.87 1wfnA12 THR 85 HA 0.03 0.14 0.80 -0.75 4.39 4.61 1wfnA12 THR 85 HB 0.25 0.10 -0.32 -0.04 4.32 4.31 1wfnA12 THR 85 HG23 -0.06 -0.04 -0.22 -0.04 1.22 0.86 1wfnA12 THR 86 H -0.02 0.15 0.13 -0.55 8.28 7.99 1wfnA12 THR 86 HA 0.07 0.13 0.59 -0.75 4.39 4.43 1wfnA12 THR 86 HB -0.06 -0.08 0.16 -0.04 4.32 4.31 1wfnA12 THR 86 HG23 0.01 0.02 -0.16 -0.04 1.22 1.04 1wfnA12 TYR 87 H 0.17 1.07 0.44 -0.55 8.29 9.43 1wfnA12 TYR 87 HA 0.08 0.11 0.88 -0.75 4.56 4.87 1wfnA12 TYR 87 HB2 -0.05 0.10 0.10 -0.04 3.06 3.16 1wfnA12 TYR 87 HB3 0.01 -0.03 -0.15 -0.04 2.98 2.77 1wfnA12 TYR 87 HD2 0.08 0.12 -0.40 -0.04 7.15 6.91 1wfnA12 TYR 87 HE2 0.10 0.07 -0.09 -0.04 6.85 6.89 1wfnA12 THR 88 H 0.15 1.04 0.24 -0.55 8.28 9.16 1wfnA12 THR 88 HA 0.15 0.27 0.93 -0.75 4.39 4.99 1wfnA12 THR 88 HB 0.06 0.20 0.07 -0.04 4.32 4.61 1wfnA12 THR 88 HG23 0.06 -0.02 -0.31 -0.04 1.22 0.91 1wfnA12 ILE 89 H 0.21 0.50 0.20 -0.55 8.25 8.61 1wfnA12 ILE 89 HA 0.22 0.13 0.83 -0.75 4.18 4.60 1wfnA12 ILE 89 HB 0.49 0.01 0.12 -0.04 1.89 2.47 1wfnA12 ILE 89 HG12 -0.23 0.14 -0.02 -0.04 1.49 1.34 1wfnA12 ILE 89 HG13 -0.15 -0.04 -0.10 -0.04 1.21 0.88 1wfnA12 ILE 89 HG23 0.33 -0.01 -0.17 -0.04 0.93 1.04 1wfnA12 ILE 89 HD13 0.17 -0.01 -0.26 -0.04 0.88 0.74 1wfnA12 GLU 90 H 0.07 1.07 0.40 -0.55 8.60 9.59 1wfnA12 GLU 90 HA 0.01 0.24 0.79 -0.75 4.29 4.57 1wfnA12 GLU 90 HB2 -0.05 0.00 0.14 -0.04 2.09 2.15 1wfnA12 GLU 90 HB3 -0.04 -0.05 -0.16 -0.04 1.99 1.69 1wfnA12 GLU 90 HG2 -0.01 -0.03 -0.15 -0.04 2.34 2.11 1wfnA12 GLU 90 HG3 0.04 -0.07 -0.40 -0.04 2.34 1.86 1wfnA12 VAL 91 H -0.12 0.67 0.20 -0.55 8.24 8.44 1wfnA12 VAL 91 HA -0.35 0.27 1.07 -0.75 4.13 4.38 1wfnA12 VAL 91 HB -0.45 0.04 0.15 -0.04 2.12 1.82 1wfnA12 VAL 91 HG13 -1.80 -0.02 -0.26 -0.04 0.97 -1.14 1wfnA12 VAL 91 HG23 -0.64 -0.00 -0.24 -0.04 0.95 0.02 1wfnA12 ALA 92 H -0.20 0.94 0.34 -0.55 8.40 8.93 1wfnA12 ALA 92 HA -0.10 0.16 1.08 -0.75 4.34 4.73 1wfnA12 ALA 92 HB3 -0.06 0.06 0.05 -0.04 1.41 1.42 1wfnA12 ALA 93 H 0.00 0.40 0.18 -0.55 8.40 8.43 1wfnA12 ALA 93 HA 0.16 0.19 1.15 -0.75 4.34 5.08 1wfnA12 ALA 93 HB3 0.12 0.01 0.04 -0.04 1.41 1.54 1wfnA12 MET 94 H -0.15 1.01 0.48 -0.55 8.47 9.26 1wfnA12 MET 94 HA -0.03 0.26 1.22 -0.75 4.52 5.22 1wfnA12 MET 94 HB2 -0.05 -0.07 -0.10 -0.04 2.15 1.90 1wfnA12 MET 94 HB3 -0.02 0.07 -0.09 -0.04 2.03 1.94 1wfnA12 MET 94 HG2 0.04 0.02 -0.19 -0.04 2.63 2.46 1wfnA12 MET 94 HG3 0.02 -0.15 -0.35 -0.04 2.56 2.04 1wfnA12 MET 94 HE3 -0.02 0.01 -0.18 -0.04 2.10 1.86 1wfnA12 THR 95 H -0.03 0.94 0.45 -0.55 8.28 9.09 1wfnA12 THR 95 HA -0.05 0.08 1.04 -0.75 4.39 4.70 1wfnA12 THR 95 HB -0.02 -0.12 0.13 -0.04 4.32 4.27 1wfnA12 THR 95 HG23 -0.03 0.04 -0.35 -0.04 1.22 0.84 1wfnA12 SER 96 H -0.02 0.24 0.16 -0.55 8.46 8.29 1wfnA12 SER 96 HA -0.03 0.15 0.51 -0.75 4.49 4.37 1wfnA12 SER 96 HB2 -0.01 -0.02 0.11 -0.04 3.95 3.98 1wfnA12 SER 96 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 1wfnA12 LYS 97 H -0.02 -0.13 -0.52 -0.55 8.42 7.20 1wfnA12 LYS 97 HA -0.01 0.23 0.91 -0.75 4.32 4.69 1wfnA12 LYS 97 HB2 -0.00 0.03 0.02 -0.04 1.87 1.87 1wfnA12 LYS 97 HB3 -0.00 -0.01 -0.03 -0.04 1.79 1.71 1wfnA12 LYS 97 HG2 0.00 -0.05 -0.13 -0.04 1.46 1.24 1wfnA12 LYS 97 HG3 -0.01 0.00 -0.28 -0.04 1.46 1.14 1wfnA12 LYS 97 HD2 -0.01 0.04 -0.03 -0.04 1.69 1.65 1wfnA12 LYS 97 HD3 0.00 -0.05 -0.05 -0.04 1.68 1.54 1wfnA12 LYS 97 HE2 -0.01 -0.04 -0.43 -0.04 2.99 2.47 1wfnA12 LYS 97 HE3 -0.01 0.01 -0.13 -0.04 2.99 2.82 1wfnA12 GLY 98 H -0.02 -0.01 0.03 -0.55 8.43 7.88 1wfnA12 GLY 98 HA2 -0.02 0.10 0.27 -0.51 4.01 3.85 1wfnA12 GLY 98 HA3 -0.01 0.12 0.55 -0.51 4.01 4.16 1wfnA12 GLN 99 H -0.01 0.19 0.19 -0.55 8.47 8.29 1wfnA12 GLN 99 HA -0.01 0.23 1.15 -0.75 4.36 4.97 1wfnA12 GLN 99 HB2 0.02 -0.07 -0.02 -0.04 2.15 2.04 1wfnA12 GLN 99 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 1wfnA12 GLN 99 HG2 -0.01 0.34 -0.04 -0.04 2.40 2.64 1wfnA12 GLN 99 HG3 -0.00 -0.15 -0.16 -0.04 2.39 2.04 1wfnA12 GLN 99 HE21 -0.03 -0.09 -0.10 -0.04 6.97 6.71 1wfnA12 GLN 99 HE22 -0.02 0.23 -0.15 -0.04 7.69 7.70 1wfnA12 GLY 100 H -0.01 0.61 0.33 -0.55 8.43 8.81 1wfnA12 GLY 100 HA2 -0.02 0.05 0.74 -0.51 4.01 4.27 1wfnA12 GLY 100 HA3 -0.01 0.24 0.36 -0.51 4.01 4.08 1wfnA12 GLN 101 H -0.02 0.37 0.13 -0.55 8.47 8.40 1wfnA12 GLN 101 HA -0.03 0.04 0.27 -0.75 4.36 3.89 1wfnA12 GLN 101 HB2 -0.03 -0.01 0.05 -0.04 2.15 2.12 1wfnA12 GLN 101 HB3 -0.03 -0.03 -0.44 -0.04 2.02 1.48 1wfnA12 GLN 101 HG2 -0.03 0.04 0.07 -0.04 2.40 2.44 1wfnA12 GLN 101 HG3 -0.03 0.02 0.10 -0.04 2.39 2.44 1wfnA12 GLN 101 HE21 -0.02 0.02 0.05 -0.04 6.97 6.97 1wfnA12 GLN 101 HE22 -0.02 0.01 0.03 -0.04 7.69 7.67 1wfnA12 VAL 102 H -0.04 0.21 0.15 -0.55 8.24 8.02 1wfnA12 VAL 102 HA -0.08 0.20 0.74 -0.75 4.13 4.24 1wfnA12 VAL 102 HB -0.05 0.05 -0.27 -0.04 2.12 1.82 1wfnA12 VAL 102 HG13 -0.04 -0.02 -0.15 -0.04 0.97 0.72 1wfnA12 VAL 102 HG23 -0.09 -0.01 -0.46 -0.04 0.95 0.35 1wfnA12 SER 103 H -0.12 0.95 0.27 -0.55 8.46 9.02 1wfnA12 SER 103 HA -0.03 0.15 0.94 -0.75 4.49 4.80 1wfnA12 SER 103 HB2 -0.12 0.07 0.29 -0.04 3.95 4.14 1wfnA12 SER 103 HB3 -0.05 -0.03 0.10 -0.04 3.93 3.91 1wfnA12 ALA 104 H 0.00 0.28 0.13 -0.55 8.40 8.27 1wfnA12 ALA 104 HA 0.06 0.39 0.85 -0.75 4.34 4.88 1wfnA12 ALA 104 HB3 0.02 0.02 -0.09 -0.04 1.41 1.32 1wfnA12 SER 105 H 0.21 0.55 0.21 -0.55 8.46 8.88 1wfnA12 SER 105 HA 0.13 0.21 0.97 -0.75 4.49 5.05 1wfnA12 SER 105 HB2 0.11 0.01 0.01 -0.04 3.95 4.04 1wfnA12 SER 105 HB3 0.31 0.04 -0.12 -0.04 3.93 4.12 1wfnA12 THR 106 H 0.16 0.17 0.14 -0.55 8.28 8.20 1wfnA12 THR 106 HA 0.16 0.18 0.61 -0.75 4.39 4.59 1wfnA12 THR 106 HB 0.12 -0.04 0.03 -0.04 4.32 4.40 1wfnA12 THR 106 HG23 0.18 -0.00 -0.13 -0.04 1.22 1.22 1wfnA12 ILE 107 H 0.09 0.83 0.39 -0.55 8.25 9.01 1wfnA12 ILE 107 HA 0.09 0.07 0.67 -0.75 4.18 4.26 1wfnA12 ILE 107 HB -0.02 0.10 -0.18 -0.04 1.89 1.74 1wfnA12 ILE 107 HG12 -0.46 -0.08 -0.17 -0.04 1.49 0.75 1wfnA12 ILE 107 HG13 -0.13 -0.00 -0.47 -0.04 1.21 0.56 1wfnA12 ILE 107 HG23 -0.62 0.03 -0.03 -0.04 0.93 0.27 1wfnA12 ILE 107 HD13 0.17 -0.01 -0.00 -0.04 0.88 0.99 1wfnA12 SER 108 H 0.04 0.20 0.09 -0.55 8.46 8.24 1wfnA12 SER 108 HA 0.07 0.23 0.93 -0.75 4.49 4.97 1wfnA12 SER 108 HB2 0.02 -0.08 -0.10 -0.04 3.95 3.74 1wfnA12 SER 108 HB3 0.02 -0.02 0.10 -0.04 3.93 3.99 1wfnA12 SER 109 H 0.08 0.57 0.27 -0.55 8.46 8.83 1wfnA12 SER 109 HA -0.06 -0.09 0.18 -0.75 4.49 3.76 1wfnA12 SER 109 HB2 -0.04 -0.09 -0.05 -0.04 3.95 3.72 1wfnA12 SER 109 HB3 -0.04 0.03 0.07 -0.04 3.93 3.94 1wfnA12 GLY 110 H -0.05 0.04 0.07 -0.55 8.43 7.95 1wfnA12 GLY 110 HA2 -0.01 0.05 0.45 -0.51 4.01 3.99 1wfnA12 GLY 110 HA3 -0.02 0.00 0.34 -0.51 4.01 3.82 1wfnA12 VAL 111 H -0.02 0.26 -0.07 -0.55 8.24 7.86 1wfnA12 VAL 111 HA -0.01 -0.00 0.38 -0.75 4.13 3.75 1wfnA12 VAL 111 HB -0.00 0.29 0.07 -0.04 2.12 2.44 1wfnA12 VAL 111 HG13 -0.01 -0.04 -0.22 -0.04 0.97 0.66 1wfnA12 VAL 111 HG23 -0.00 0.03 -0.06 -0.04 0.95 0.87 1wfnA12 PRO 112 HA -0.02 0.02 0.57 -0.51 4.44 4.51 1wfnA12 PRO 112 HB2 -0.01 0.13 0.02 -0.04 2.28 2.38 1wfnA12 PRO 112 HB3 -0.01 -0.06 0.09 -0.04 2.02 2.00 1wfnA12 PRO 112 HG2 -0.00 0.16 0.08 -0.04 2.03 2.23 1wfnA12 PRO 112 HG3 -0.00 -0.01 0.07 -0.04 2.03 2.04 1wfnA12 PRO 112 HD2 -0.00 0.20 0.16 -0.04 3.68 4.00 1wfnA12 PRO 112 HD3 -0.00 0.01 0.16 -0.04 3.65 3.78 1wfnA12 PRO 113 HA -0.01 0.16 0.40 -0.51 4.44 4.49 1wfnA12 PRO 113 HB2 -0.01 0.00 0.00 -0.04 2.28 2.23 1wfnA12 PRO 113 HB3 -0.01 0.05 0.08 -0.04 2.02 2.10 1wfnA12 PRO 113 HG2 -0.02 0.01 0.05 -0.04 2.03 2.03 1wfnA12 PRO 113 HG3 -0.02 0.05 0.09 -0.04 2.03 2.11 1wfnA12 PRO 113 HD2 -0.02 0.01 0.23 -0.04 3.68 3.86 1wfnA12 PRO 113 HD3 -0.02 0.20 0.32 -0.04 3.65 4.10 1wfnA12 SER 114 H -0.01 0.02 -0.31 -0.55 8.46 7.61 1wfnA12 SER 114 HA -0.01 0.06 0.55 -0.75 4.49 4.34 1wfnA12 SER 114 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.95 1wfnA12 SER 114 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 1wfnA12 GLY 115 H -0.00 0.17 0.12 -0.55 8.43 8.17 1wfnA12 GLY 115 HA2 -0.00 -0.00 0.36 -0.51 4.01 3.85 1wfnA12 GLY 115 HA3 -0.00 0.14 0.74 -0.51 4.01 4.38 1wfnA12 PRO 116 HA -0.00 0.14 0.56 -0.51 4.44 4.62 1wfnA12 PRO 116 HB2 -0.00 -0.00 -0.01 -0.04 2.28 2.22 1wfnA12 PRO 116 HB3 -0.00 0.04 0.10 -0.04 2.02 2.12 1wfnA12 PRO 116 HG2 -0.00 0.01 0.10 -0.04 2.03 2.10 1wfnA12 PRO 116 HG3 -0.00 0.03 0.10 -0.04 2.03 2.12 1wfnA12 PRO 116 HD2 -0.00 0.09 0.21 -0.04 3.68 3.94 1wfnA12 PRO 116 HD3 -0.00 0.02 0.24 -0.04 3.65 3.87 1wfnA12 SER 117 H -0.00 0.34 0.25 -0.55 8.46 8.49 1wfnA12 SER 117 HA -0.00 0.04 0.50 -0.75 4.49 4.27 1wfnA12 SER 117 HB2 -0.00 0.11 -0.21 -0.04 3.95 3.80 1wfnA12 SER 117 HB3 -0.00 -0.02 -0.08 -0.04 3.93 3.79 1wfnA12 SER 118 H -0.00 0.04 0.06 -0.55 8.46 8.01 1wfnA12 SER 118 HA -0.00 0.19 0.61 -0.75 4.49 4.54 1wfnA12 SER 118 HB2 -0.00 -0.08 -0.16 -0.04 3.95 3.67 1wfnA12 SER 118 HB3 -0.00 -0.01 -0.05 -0.04 3.93 3.83 1wfnA12 GLY 119 H -0.00 0.06 0.07 -0.55 8.43 8.01 1wfnA12 GLY 119 HA2 -0.00 0.13 0.22 -0.51 4.01 3.85 1wfnA12 GLY 119 HA3 -0.00 0.16 0.27 -0.51 4.01 3.93