============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 11 0.900 12.286 17.801 -9.963 -99.200 -91.000 HIS 20 0.900 3.908 7.541 6.841 -99.200 -91.000 HIS 29 0.900 -16.122 -15.070 4.130 -99.200 -91.000 HIS 30 0.900 -17.282 -10.920 4.892 -99.200 -91.000 TYR 35 0.840 -5.810 0.798 10.813 -99.200 -91.000 TRP 36 1.040 -5.444 6.599 4.262 -99.200 -91.000 TRP6 36 1.020 -6.888 5.101 3.149 -99.200 -91.000 TRP 51 1.040 -9.508 18.622 6.256 -99.200 -91.000 TRP6 51 1.020 -11.412 17.295 6.679 -99.200 -91.000 PHE 54 1.000 -4.707 10.637 3.003 -99.200 -91.000 HIS 64 0.900 0.716 -9.387 -14.912 -99.200 -91.000 TYR 66 0.840 -0.297 -1.184 -9.404 -99.200 -91.000 TYR 70 0.840 -12.622 6.163 -0.458 -99.200 -91.000 TYR 73 0.840 -9.618 16.095 0.345 -99.200 -91.000 HIS 77 0.900 -11.329 1.588 0.056 -99.200 -91.000 TYR 88 0.840 -8.688 -9.369 -3.368 -99.200 -91.000 PHE 90 1.000 -6.550 -3.673 -1.895 -99.200 -91.000 TYR 101 0.840 1.892 13.947 -8.469 -99.200 -91.000 TYR 103 0.840 1.001 7.373 -7.123 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wfuA4 GLY 1 HA2 -0.00 -0.04 0.20 -0.51 4.01 3.65 1wfuA4 GLY 1 HA3 -0.00 -0.07 0.16 -0.51 4.01 3.59 1wfuA4 SER 2 H -0.00 0.07 0.08 -0.55 8.46 8.07 1wfuA4 SER 2 HA -0.00 0.04 0.43 -0.75 4.49 4.20 1wfuA4 SER 2 HB2 -0.00 0.00 0.04 -0.04 3.95 3.94 1wfuA4 SER 2 HB3 -0.00 -0.01 0.10 -0.04 3.93 3.98 1wfuA4 SER 3 H -0.00 0.18 0.13 -0.55 8.46 8.22 1wfuA4 SER 3 HA -0.00 0.03 0.59 -0.75 4.49 4.35 1wfuA4 SER 3 HB2 -0.00 -0.07 -0.00 -0.04 3.95 3.83 1wfuA4 SER 3 HB3 -0.00 0.18 -0.15 -0.04 3.93 3.92 1wfuA4 GLY 4 H -0.00 0.11 -0.02 -0.55 8.43 7.97 1wfuA4 GLY 4 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.80 1wfuA4 GLY 4 HA3 -0.00 0.22 0.76 -0.51 4.01 4.48 1wfuA4 SER 5 H -0.00 0.08 0.11 -0.55 8.46 8.10 1wfuA4 SER 5 HA -0.00 -0.02 0.38 -0.75 4.49 4.10 1wfuA4 SER 5 HB2 -0.00 -0.04 0.14 -0.04 3.95 4.00 1wfuA4 SER 5 HB3 -0.00 0.04 0.04 -0.04 3.93 3.96 1wfuA4 SER 6 H -0.00 0.03 0.16 -0.55 8.46 8.10 1wfuA4 SER 6 HA -0.01 0.03 0.34 -0.75 4.49 4.10 1wfuA4 SER 6 HB2 -0.01 0.06 -0.03 -0.04 3.95 3.93 1wfuA4 SER 6 HB3 -0.00 -0.00 0.12 -0.04 3.93 4.00 1wfuA4 GLY 7 H -0.01 0.10 0.07 -0.55 8.43 8.05 1wfuA4 GLY 7 HA2 -0.01 0.17 0.90 -0.51 4.01 4.57 1wfuA4 GLY 7 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.84 1wfuA4 MET 8 H -0.01 0.13 0.17 -0.55 8.47 8.21 1wfuA4 MET 8 HA -0.01 0.17 0.85 -0.75 4.52 4.77 1wfuA4 MET 8 HB2 -0.02 0.04 -0.03 -0.04 2.15 2.10 1wfuA4 MET 8 HB3 -0.01 0.01 0.05 -0.04 2.03 2.04 1wfuA4 MET 8 HG2 -0.01 -0.04 0.12 -0.04 2.63 2.65 1wfuA4 MET 8 HG3 -0.01 0.02 0.14 -0.04 2.56 2.66 1wfuA4 MET 8 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.06 1wfuA4 GLU 9 H -0.02 0.24 0.18 -0.55 8.60 8.45 1wfuA4 GLU 9 HA -0.04 0.13 0.67 -0.75 4.29 4.29 1wfuA4 GLU 9 HB2 -0.02 -0.05 -0.06 -0.04 2.09 1.92 1wfuA4 GLU 9 HB3 -0.03 0.13 -0.01 -0.04 1.99 2.03 1wfuA4 GLU 9 HG2 -0.02 -0.03 -0.08 -0.04 2.34 2.16 1wfuA4 GLU 9 HG3 -0.02 0.16 0.05 -0.04 2.34 2.49 1wfuA4 PRO 10 HA -0.16 0.00 0.43 -0.51 4.44 4.20 1wfuA4 PRO 10 HB2 -0.52 0.15 0.16 -0.04 2.28 2.04 1wfuA4 PRO 10 HB3 -0.25 -0.04 0.16 -0.04 2.02 1.85 1wfuA4 PRO 10 HG2 -0.13 0.16 -0.03 -0.04 2.03 1.99 1wfuA4 PRO 10 HG3 -0.13 0.02 0.10 -0.04 2.03 1.98 1wfuA4 PRO 10 HD2 -0.07 0.10 0.19 -0.04 3.68 3.86 1wfuA4 PRO 10 HD3 -0.08 0.10 0.14 -0.04 3.65 3.77 1wfuA4 HIS 11 H -0.77 0.03 0.15 -0.55 8.41 7.28 1wfuA4 HIS 11 HA -0.01 0.07 0.38 -0.75 4.63 4.32 1wfuA4 HIS 11 HB2 -0.01 -0.12 0.13 -0.04 3.26 3.23 1wfuA4 HIS 11 HB3 -0.01 0.01 0.15 -0.04 3.20 3.30 1wfuA4 HIS 11 HD2 -0.02 -0.03 -0.03 -0.04 6.97 6.85 1wfuA4 HIS 11 HE1 -0.03 -0.00 0.05 -0.04 7.75 7.73 1wfuA4 LYS 12 H 0.11 0.06 0.12 -0.55 8.42 8.16 1wfuA4 LYS 12 HA 0.03 0.06 0.32 -0.75 4.32 3.98 1wfuA4 LYS 12 HB2 0.03 0.03 -0.02 -0.04 1.87 1.87 1wfuA4 LYS 12 HB3 0.03 0.01 0.13 -0.04 1.79 1.92 1wfuA4 LYS 12 HG2 0.08 -0.09 0.13 -0.04 1.46 1.54 1wfuA4 LYS 12 HG3 0.04 0.01 0.04 -0.04 1.46 1.51 1wfuA4 LYS 12 HD2 0.01 0.01 0.02 -0.04 1.69 1.70 1wfuA4 LYS 12 HD3 0.02 0.02 0.06 -0.04 1.68 1.74 1wfuA4 LYS 12 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.97 1wfuA4 LYS 12 HE3 -0.01 0.01 0.03 -0.04 2.99 2.98 1wfuA4 VAL 13 H 0.16 -0.06 -0.26 -0.55 8.24 7.53 1wfuA4 VAL 13 HA 0.04 0.05 0.55 -0.75 4.13 4.02 1wfuA4 VAL 13 HB 0.17 -0.04 0.00 -0.04 2.12 2.20 1wfuA4 VAL 13 HG13 0.04 0.00 -0.21 -0.04 0.97 0.76 1wfuA4 VAL 13 HG23 0.04 -0.02 -0.03 -0.04 0.95 0.89 1wfuA4 VAL 14 H 0.00 0.10 0.15 -0.55 8.24 7.94 1wfuA4 VAL 14 HA -0.09 0.21 0.90 -0.75 4.13 4.39 1wfuA4 VAL 14 HB -0.02 -0.09 0.14 -0.04 2.12 2.12 1wfuA4 VAL 14 HG13 -0.04 0.06 -0.08 -0.04 0.97 0.87 1wfuA4 VAL 14 HG23 -0.04 0.02 -0.11 -0.04 0.95 0.79 1wfuA4 PRO 15 HA -0.04 -0.03 0.42 -0.51 4.44 4.27 1wfuA4 PRO 15 HB2 -0.08 0.15 0.05 -0.04 2.28 2.36 1wfuA4 PRO 15 HB3 -0.08 -0.03 0.13 -0.04 2.02 2.00 1wfuA4 PRO 15 HG2 -0.07 0.07 0.04 -0.04 2.03 2.03 1wfuA4 PRO 15 HG3 -0.09 0.01 0.10 -0.04 2.03 2.00 1wfuA4 PRO 15 HD2 -0.12 0.09 0.26 -0.04 3.68 3.86 1wfuA4 PRO 15 HD3 -0.13 0.20 0.18 -0.04 3.65 3.86 1wfuA4 LEU 16 H -0.05 -0.02 0.09 -0.55 8.37 7.84 1wfuA4 LEU 16 HA -0.01 0.11 0.42 -0.75 4.35 4.12 1wfuA4 LEU 16 HB2 -0.01 0.03 0.07 -0.04 1.64 1.68 1wfuA4 LEU 16 HB3 -0.02 -0.04 0.07 -0.04 1.64 1.61 1wfuA4 LEU 16 HG -0.05 -0.08 -0.15 -0.04 1.64 1.31 1wfuA4 LEU 16 HD13 -0.02 0.00 -0.47 -0.04 0.93 0.40 1wfuA4 LEU 16 HD23 -0.03 -0.00 -0.24 -0.04 0.89 0.58 1wfuA4 SER 17 H 0.01 0.07 0.10 -0.55 8.46 8.09 1wfuA4 SER 17 HA 0.01 0.07 0.51 -0.75 4.49 4.32 1wfuA4 SER 17 HB2 0.05 -0.03 0.08 -0.04 3.95 4.01 1wfuA4 SER 17 HB3 0.05 0.08 0.02 -0.04 3.93 4.04 1wfuA4 LYS 18 H 0.02 0.07 0.16 -0.55 8.42 8.12 1wfuA4 LYS 18 HA 0.02 -0.03 0.34 -0.75 4.32 3.90 1wfuA4 LYS 18 HB2 0.04 -0.10 0.17 -0.04 1.87 1.94 1wfuA4 LYS 18 HB3 0.05 0.21 0.04 -0.04 1.79 2.06 1wfuA4 LYS 18 HG2 0.06 0.20 0.23 -0.04 1.46 1.92 1wfuA4 LYS 18 HG3 0.03 -0.06 0.14 -0.04 1.46 1.53 1wfuA4 LYS 18 HD2 0.03 0.00 0.07 -0.04 1.69 1.75 1wfuA4 LYS 18 HD3 0.03 -0.03 0.08 -0.04 1.68 1.72 1wfuA4 LYS 18 HE2 0.01 0.02 0.07 -0.04 2.99 3.04 1wfuA4 LYS 18 HE3 0.01 -0.03 0.08 -0.04 2.99 3.01 1wfuA4 PRO 19 HA -0.07 0.04 0.37 -0.51 4.44 4.26 1wfuA4 PRO 19 HB2 -0.08 0.11 -0.17 -0.04 2.28 2.10 1wfuA4 PRO 19 HB3 -0.03 -0.01 -0.08 -0.04 2.02 1.87 1wfuA4 PRO 19 HG2 -0.01 0.07 -0.41 -0.04 2.03 1.64 1wfuA4 PRO 19 HG3 -0.06 -0.02 -0.27 -0.04 2.03 1.64 1wfuA4 PRO 19 HD2 0.03 0.23 -0.09 -0.04 3.68 3.80 1wfuA4 PRO 19 HD3 -0.01 0.07 -0.02 -0.04 3.65 3.65 1wfuA4 HIS 20 H -0.34 0.04 0.12 -0.55 8.41 7.68 1wfuA4 HIS 20 HA 0.00 0.19 0.69 -0.75 4.63 4.75 1wfuA4 HIS 20 HB2 0.01 -0.03 -0.03 -0.04 3.26 3.18 1wfuA4 HIS 20 HB3 0.01 0.03 0.11 -0.04 3.20 3.31 1wfuA4 HIS 20 HD2 0.01 0.17 -0.19 -0.04 6.97 6.92 1wfuA4 HIS 20 HE1 0.03 -0.00 -0.02 -0.04 7.75 7.71 1wfuA4 PRO 21 HA 0.02 0.07 0.44 -0.51 4.44 4.46 1wfuA4 PRO 21 HB2 0.03 0.08 -0.01 -0.04 2.28 2.33 1wfuA4 PRO 21 HB3 0.04 0.21 0.13 -0.04 2.02 2.36 1wfuA4 PRO 21 HG2 0.03 -0.03 0.09 -0.04 2.03 2.09 1wfuA4 PRO 21 HG3 0.03 0.03 0.11 -0.04 2.03 2.16 1wfuA4 PRO 21 HD2 0.10 0.02 0.23 -0.04 3.68 3.99 1wfuA4 PRO 21 HD3 0.07 0.18 0.25 -0.04 3.65 4.10 1wfuA4 PRO 22 HA 0.07 0.00 0.38 -0.51 4.44 4.38 1wfuA4 PRO 22 HB2 0.16 0.02 -0.12 -0.04 2.28 2.31 1wfuA4 PRO 22 HB3 0.33 -0.02 -0.04 -0.04 2.02 2.26 1wfuA4 PRO 22 HG2 0.09 0.07 0.01 -0.04 2.03 2.15 1wfuA4 PRO 22 HG3 0.01 -0.01 -0.07 -0.04 2.03 1.92 1wfuA4 PRO 22 HD2 0.03 0.16 0.19 -0.04 3.68 4.03 1wfuA4 PRO 22 HD3 -0.06 0.12 0.17 -0.04 3.65 3.83 1wfuA4 VAL 23 H -0.35 0.32 0.23 -0.55 8.24 7.89 1wfuA4 VAL 23 HA -0.16 0.20 0.69 -0.75 4.13 4.10 1wfuA4 VAL 23 HB -1.68 -0.03 0.11 -0.04 2.12 0.48 1wfuA4 VAL 23 HG13 -0.04 -0.02 -0.08 -0.04 0.97 0.78 1wfuA4 VAL 23 HG23 -0.14 0.01 0.01 -0.04 0.95 0.80 1wfuA4 VAL 24 H -0.07 0.19 0.09 -0.55 8.24 7.89 1wfuA4 VAL 24 HA -0.01 0.38 1.01 -0.75 4.13 4.75 1wfuA4 VAL 24 HB 0.02 -0.03 0.15 -0.04 2.12 2.22 1wfuA4 VAL 24 HG13 0.02 0.00 -0.21 -0.04 0.97 0.74 1wfuA4 VAL 24 HG23 0.03 0.02 -0.17 -0.04 0.95 0.79 1wfuA4 GLY 25 H 0.22 0.17 -0.14 -0.55 8.43 8.13 1wfuA4 GLY 25 HA2 0.17 0.12 0.46 -0.51 4.01 4.25 1wfuA4 GLY 25 HA3 0.17 -0.07 0.28 -0.51 4.01 3.87 1wfuA4 LYS 26 H 0.02 0.02 0.06 -0.55 8.42 7.97 1wfuA4 LYS 26 HA -0.01 0.16 0.65 -0.75 4.32 4.37 1wfuA4 LYS 26 HB2 -0.03 0.03 0.04 -0.04 1.87 1.86 1wfuA4 LYS 26 HB3 -0.04 -0.08 0.10 -0.04 1.79 1.74 1wfuA4 LYS 26 HG2 -0.07 -0.05 -0.35 -0.04 1.46 0.95 1wfuA4 LYS 26 HG3 -0.03 0.05 -0.06 -0.04 1.46 1.38 1wfuA4 LYS 26 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.59 1wfuA4 LYS 26 HD3 -0.04 -0.03 -0.09 -0.04 1.68 1.48 1wfuA4 LYS 26 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1wfuA4 LYS 26 HE3 -0.02 -0.01 -0.11 -0.04 2.99 2.81 1wfuA4 VAL 27 H -0.02 0.22 0.13 -0.55 8.24 8.03 1wfuA4 VAL 27 HA -0.06 0.13 1.01 -0.75 4.13 4.46 1wfuA4 VAL 27 HB -0.00 -0.02 0.17 -0.04 2.12 2.22 1wfuA4 VAL 27 HG13 0.00 0.02 -0.08 -0.04 0.97 0.87 1wfuA4 VAL 27 HG23 0.01 0.03 -0.23 -0.04 0.95 0.73 1wfuA4 THR 28 H -0.17 0.43 0.19 -0.55 8.28 8.18 1wfuA4 THR 28 HA -0.19 0.21 0.96 -0.75 4.39 4.61 1wfuA4 THR 28 HB -1.73 -0.09 0.04 -0.04 4.32 2.51 1wfuA4 THR 28 HG23 -0.15 0.04 -0.16 -0.04 1.22 0.91 1wfuA4 HIS 29 H -0.18 0.21 0.08 -0.55 8.41 7.98 1wfuA4 HIS 29 HA -0.03 0.13 0.42 -0.75 4.63 4.41 1wfuA4 HIS 29 HB2 0.05 0.02 0.01 -0.04 3.26 3.30 1wfuA4 HIS 29 HB3 0.03 -0.04 -0.56 -0.04 3.20 2.58 1wfuA4 HIS 29 HD2 0.11 0.09 -0.04 -0.04 6.97 7.08 1wfuA4 HIS 29 HE1 0.07 0.03 -0.06 -0.04 7.75 7.75 1wfuA4 HIS 30 H -0.86 -0.14 -0.76 -0.55 8.41 6.11 1wfuA4 HIS 30 HA -0.06 0.41 0.83 -0.75 4.63 5.05 1wfuA4 HIS 30 HB2 -0.13 -0.03 0.05 -0.04 3.26 3.12 1wfuA4 HIS 30 HB3 -0.19 0.06 -0.02 -0.04 3.20 3.00 1wfuA4 HIS 30 HD2 -0.13 0.02 -0.17 -0.04 6.97 6.65 1wfuA4 HIS 30 HE1 -0.19 0.03 -0.01 -0.04 7.75 7.53 1wfuA4 SER 31 H -0.37 0.19 -0.12 -0.55 8.46 7.62 1wfuA4 SER 31 HA -0.17 0.32 0.41 -0.75 4.49 4.30 1wfuA4 SER 31 HB2 -0.14 0.10 -0.28 -0.04 3.95 3.59 1wfuA4 SER 31 HB3 -0.06 0.03 -0.29 -0.04 3.93 3.56 1wfuA4 ILE 32 H -0.20 0.44 0.07 -0.55 8.25 8.02 1wfuA4 ILE 32 HA -0.11 0.06 0.94 -0.75 4.18 4.32 1wfuA4 ILE 32 HB -0.16 -0.03 0.07 -0.04 1.89 1.73 1wfuA4 ILE 32 HG12 -0.03 0.01 -0.08 -0.04 1.49 1.35 1wfuA4 ILE 32 HG13 -0.14 -0.07 -0.65 -0.04 1.21 0.31 1wfuA4 ILE 32 HG23 -0.01 0.05 -0.16 -0.04 0.93 0.76 1wfuA4 ILE 32 HD13 0.08 0.01 -0.15 -0.04 0.88 0.78 1wfuA4 GLU 33 H -0.08 0.65 0.28 -0.55 8.60 8.90 1wfuA4 GLU 33 HA -0.12 0.00 0.65 -0.75 4.29 4.07 1wfuA4 GLU 33 HB2 -0.06 -0.01 0.11 -0.04 2.09 2.09 1wfuA4 GLU 33 HB3 -0.01 -0.01 0.26 -0.04 1.99 2.18 1wfuA4 GLU 33 HG2 0.07 -0.02 -0.21 -0.04 2.34 2.13 1wfuA4 GLU 33 HG3 -0.05 0.01 0.01 -0.04 2.34 2.27 1wfuA4 LEU 34 H -0.08 0.11 0.14 -0.55 8.37 8.00 1wfuA4 LEU 34 HA -0.02 0.44 1.00 -0.75 4.35 5.01 1wfuA4 LEU 34 HB2 0.05 0.24 0.16 -0.04 1.64 2.05 1wfuA4 LEU 34 HB3 0.20 -0.05 -0.03 -0.04 1.64 1.72 1wfuA4 LEU 34 HG -0.07 -0.01 -0.54 -0.04 1.64 0.97 1wfuA4 LEU 34 HD13 -0.17 -0.01 -0.10 -0.04 0.93 0.61 1wfuA4 LEU 34 HD23 0.04 0.04 -0.22 -0.04 0.89 0.71 1wfuA4 TYR 35 H -0.28 0.56 0.22 -0.55 8.29 8.23 1wfuA4 TYR 35 HA -0.57 0.19 0.70 -0.75 4.56 4.13 1wfuA4 TYR 35 HB2 -0.26 -0.07 -0.01 -0.04 3.06 2.69 1wfuA4 TYR 35 HB3 -0.22 0.03 -0.16 -0.04 2.98 2.60 1wfuA4 TYR 35 HD2 -0.09 -0.09 -0.19 -0.04 7.15 6.74 1wfuA4 TYR 35 HE2 -0.03 0.02 -0.13 -0.04 6.85 6.66 1wfuA4 TRP 36 H -0.98 0.55 0.09 -0.55 7.97 7.08 1wfuA4 TRP 36 HA -0.16 0.19 0.94 -0.75 4.62 4.84 1wfuA4 TRP 36 HB2 -0.30 0.03 0.13 -0.04 3.23 3.05 1wfuA4 TRP 36 HB3 -0.21 0.01 -0.02 -0.04 3.23 2.97 1wfuA4 TRP 36 HD1 -1.20 -0.05 -0.14 -0.04 7.22 5.79 1wfuA4 TRP 36 HE1 -1.20 0.21 0.04 -0.04 10.20 9.20 1wfuA4 TRP 36 HE3 -0.14 -0.16 -0.17 -0.04 7.59 7.08 1wfuA4 TRP 36 HZ2 0.05 0.02 -0.32 -0.04 7.44 7.14 1wfuA4 TRP 36 HZ3 -0.04 -0.04 -0.21 -0.04 7.13 6.79 1wfuA4 TRP 36 HH2 -0.17 -0.07 -0.33 -0.04 7.19 6.58 1wfuA4 ASP 37 H -0.21 0.07 -0.18 -0.55 8.40 7.53 1wfuA4 ASP 37 HA -0.18 0.13 0.29 -0.75 4.63 4.12 1wfuA4 ASP 37 HB2 -0.21 -0.10 0.06 -0.04 2.71 2.42 1wfuA4 ASP 37 HB3 -0.06 0.02 -0.07 -0.04 2.70 2.54 1wfuA4 LEU 38 H 0.05 -0.03 -0.80 -0.55 8.37 7.04 1wfuA4 LEU 38 HA 0.05 0.07 0.21 -0.75 4.35 3.93 1wfuA4 LEU 38 HB2 0.09 -0.01 0.02 -0.04 1.64 1.70 1wfuA4 LEU 38 HB3 0.11 0.05 -0.08 -0.04 1.64 1.68 1wfuA4 LEU 38 HG 0.09 0.05 -0.02 -0.04 1.64 1.72 1wfuA4 LEU 38 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 1wfuA4 LEU 38 HD23 0.14 -0.02 -0.02 -0.04 0.89 0.94 1wfuA4 GLU 39 H 0.03 0.25 -0.12 -0.55 8.60 8.21 1wfuA4 GLU 39 HA -0.01 0.00 0.31 -0.75 4.29 3.83 1wfuA4 GLU 39 HB2 0.01 0.12 0.02 -0.04 2.09 2.19 1wfuA4 GLU 39 HB3 -0.04 -0.00 0.02 -0.04 1.99 1.93 1wfuA4 GLU 39 HG2 -0.98 -0.01 0.07 -0.04 2.34 1.38 1wfuA4 GLU 39 HG3 -0.22 0.07 0.07 -0.04 2.34 2.21 1wfuA4 GLN 40 H 0.03 0.25 -1.16 -0.55 8.47 7.05 1wfuA4 GLN 40 HA 0.03 0.07 0.75 -0.75 4.36 4.46 1wfuA4 GLN 40 HB2 -0.02 0.08 0.18 -0.04 2.15 2.35 1wfuA4 GLN 40 HB3 -0.05 -0.01 0.13 -0.04 2.02 2.05 1wfuA4 GLN 40 HG2 0.15 -0.05 -0.05 -0.04 2.40 2.41 1wfuA4 GLN 40 HG3 0.11 0.00 -0.08 -0.04 2.39 2.39 1wfuA4 GLN 40 HE21 -0.02 -0.14 -0.16 -0.04 6.97 6.61 1wfuA4 GLN 40 HE22 0.02 0.09 -0.11 -0.04 7.69 7.64 1wfuA4 LYS 41 H 0.03 0.20 -0.30 -0.55 8.42 7.79 1wfuA4 LYS 41 HA 0.00 0.03 0.46 -0.75 4.32 4.06 1wfuA4 LYS 41 HB2 0.03 -0.03 0.14 -0.04 1.87 1.97 1wfuA4 LYS 41 HB3 0.02 -0.06 -0.03 -0.04 1.79 1.68 1wfuA4 LYS 41 HG2 0.02 -0.07 0.02 -0.04 1.46 1.40 1wfuA4 LYS 41 HG3 0.04 0.29 0.05 -0.04 1.46 1.80 1wfuA4 LYS 41 HD2 0.05 -0.00 -0.00 -0.04 1.69 1.69 1wfuA4 LYS 41 HD3 0.03 -0.05 -0.01 -0.04 1.68 1.60 1wfuA4 LYS 41 HE2 0.07 0.03 -0.07 -0.04 2.99 2.98 1wfuA4 LYS 41 HE3 0.05 -0.02 -0.04 -0.04 2.99 2.95 1wfuA4 GLU 42 H 0.01 0.04 0.01 -0.55 8.60 8.11 1wfuA4 GLU 42 HA 0.00 -0.02 0.36 -0.75 4.29 3.88 1wfuA4 GLU 42 HB2 0.01 -0.03 0.11 -0.04 2.09 2.14 1wfuA4 GLU 42 HB3 0.01 0.04 -0.03 -0.04 1.99 1.97 1wfuA4 GLU 42 HG2 0.01 0.19 -0.01 -0.04 2.34 2.50 1wfuA4 GLU 42 HG3 0.01 -0.09 0.11 -0.04 2.34 2.33 1wfuA4 LYS 43 H 0.00 0.01 0.13 -0.55 8.42 8.01 1wfuA4 LYS 43 HA -0.03 0.12 0.46 -0.75 4.32 4.13 1wfuA4 LYS 43 HB2 0.01 -0.04 0.02 -0.04 1.87 1.82 1wfuA4 LYS 43 HB3 0.01 0.02 0.01 -0.04 1.79 1.80 1wfuA4 LYS 43 HG2 -0.00 0.04 0.04 -0.04 1.46 1.50 1wfuA4 LYS 43 HG3 0.00 -0.03 0.09 -0.04 1.46 1.47 1wfuA4 LYS 43 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1wfuA4 LYS 43 HD3 0.01 -0.00 0.01 -0.04 1.68 1.66 1wfuA4 LYS 43 HE2 0.01 -0.02 0.01 -0.04 2.99 2.94 1wfuA4 LYS 43 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 1wfuA4 ARG 44 H -0.04 0.09 0.12 -0.55 8.46 8.07 1wfuA4 ARG 44 HA -0.08 0.04 0.34 -0.75 4.34 3.88 1wfuA4 ARG 44 HB2 0.10 -0.07 0.17 -0.04 1.90 2.06 1wfuA4 ARG 44 HB3 0.16 0.08 0.02 -0.04 1.80 2.02 1wfuA4 ARG 44 HG2 -0.69 0.04 0.07 -0.04 1.67 1.04 1wfuA4 ARG 44 HG3 -0.20 -0.00 0.14 -0.04 1.67 1.56 1wfuA4 ARG 44 HD2 0.05 -0.01 0.04 -0.04 3.22 3.26 1wfuA4 ARG 44 HD3 -0.39 -0.00 0.05 -0.04 3.22 2.83 1wfuA4 GLN 45 H 0.05 0.10 0.24 -0.55 8.47 8.32 1wfuA4 GLN 45 HA 0.08 0.03 0.61 -0.75 4.36 4.33 1wfuA4 GLN 45 HB2 0.05 -0.09 0.07 -0.04 2.15 2.15 1wfuA4 GLN 45 HB3 0.04 0.06 0.09 -0.04 2.02 2.17 1wfuA4 GLN 45 HG2 0.05 0.03 0.05 -0.04 2.40 2.49 1wfuA4 GLN 45 HG3 0.09 0.02 -0.13 -0.04 2.39 2.33 1wfuA4 GLN 45 HE21 0.03 0.03 -0.02 -0.04 6.97 6.96 1wfuA4 GLN 45 HE22 0.03 -0.03 -0.02 -0.04 7.69 7.63 1wfuA4 GLY 46 H 0.08 0.02 0.13 -0.55 8.43 8.11 1wfuA4 GLY 46 HA2 0.06 -0.04 0.35 -0.51 4.01 3.87 1wfuA4 GLY 46 HA3 0.08 0.06 0.36 -0.51 4.01 4.01 1wfuA4 PRO 47 HA -0.01 0.10 0.43 -0.51 4.44 4.45 1wfuA4 PRO 47 HB2 -0.09 -0.11 0.08 -0.04 2.28 2.12 1wfuA4 PRO 47 HB3 -0.03 0.06 0.13 -0.04 2.02 2.14 1wfuA4 PRO 47 HG2 -0.01 -0.01 0.04 -0.04 2.03 2.01 1wfuA4 PRO 47 HG3 -0.01 0.07 0.08 -0.04 2.03 2.13 1wfuA4 PRO 47 HD2 0.04 0.14 0.22 -0.04 3.68 4.04 1wfuA4 PRO 47 HD3 0.03 0.11 0.18 -0.04 3.65 3.93 1wfuA4 GLN 48 H -0.29 0.13 0.17 -0.55 8.47 7.93 1wfuA4 GLN 48 HA -2.09 0.14 0.39 -0.75 4.36 2.04 1wfuA4 GLN 48 HB2 -0.92 0.02 0.15 -0.04 2.15 1.36 1wfuA4 GLN 48 HB3 -0.56 -0.05 0.11 -0.04 2.02 1.48 1wfuA4 GLN 48 HG2 -0.76 0.05 -0.18 -0.04 2.40 1.46 1wfuA4 GLN 48 HG3 -2.57 0.03 0.06 -0.04 2.39 -0.12 1wfuA4 GLN 48 HE21 -0.43 0.02 -0.06 -0.04 6.97 6.47 1wfuA4 GLN 48 HE22 -0.29 -0.01 -0.01 -0.04 7.69 7.33 1wfuA4 GLU 49 H -0.22 -0.00 -0.22 -0.55 8.60 7.61 1wfuA4 GLU 49 HA -0.10 0.06 0.29 -0.75 4.29 3.79 1wfuA4 GLU 49 HB2 -0.04 -0.03 -0.02 -0.04 2.09 1.96 1wfuA4 GLU 49 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 1wfuA4 GLU 49 HG2 -0.11 0.04 0.03 -0.04 2.34 2.26 1wfuA4 GLU 49 HG3 -0.14 -0.12 0.06 -0.04 2.34 2.10 1wfuA4 GLN 50 H 0.03 0.27 -0.63 -0.55 8.47 7.59 1wfuA4 GLN 50 HA 0.10 0.00 0.48 -0.75 4.36 4.19 1wfuA4 GLN 50 HB2 0.20 0.35 0.01 -0.04 2.15 2.67 1wfuA4 GLN 50 HB3 0.13 -0.08 -0.02 -0.04 2.02 2.01 1wfuA4 GLN 50 HG2 0.05 -0.12 0.00 -0.04 2.40 2.29 1wfuA4 GLN 50 HG3 0.07 -0.09 0.01 -0.04 2.39 2.34 1wfuA4 GLN 50 HE21 0.02 -0.07 -0.04 -0.04 6.97 6.85 1wfuA4 GLN 50 HE22 0.03 0.01 -0.03 -0.04 7.69 7.66 1wfuA4 TRP 51 H 0.42 0.28 -0.15 -0.55 7.97 7.97 1wfuA4 TRP 51 HA 0.04 -0.09 0.31 -0.75 4.62 4.13 1wfuA4 TRP 51 HB2 0.47 0.12 0.07 -0.04 3.23 3.85 1wfuA4 TRP 51 HB3 0.22 -0.00 0.08 -0.04 3.23 3.48 1wfuA4 TRP 51 HD1 0.07 0.08 -0.02 -0.04 7.22 7.31 1wfuA4 TRP 51 HE1 0.05 0.07 -0.15 -0.04 10.20 10.13 1wfuA4 TRP 51 HE3 0.33 0.06 0.06 -0.04 7.59 8.00 1wfuA4 TRP 51 HZ2 0.04 -0.02 0.02 -0.04 7.44 7.44 1wfuA4 TRP 51 HZ3 0.11 -0.05 0.02 -0.04 7.13 7.17 1wfuA4 TRP 51 HH2 0.05 -0.05 0.03 -0.04 7.19 7.18 1wfuA4 LEU 52 H -0.09 0.04 0.16 -0.55 8.37 7.93 1wfuA4 LEU 52 HA -0.26 0.25 0.82 -0.75 4.35 4.41 1wfuA4 LEU 52 HB2 -0.36 -0.05 0.09 -0.04 1.64 1.27 1wfuA4 LEU 52 HB3 -0.69 0.01 -0.09 -0.04 1.64 0.83 1wfuA4 LEU 52 HG -0.09 0.08 -0.06 -0.04 1.64 1.53 1wfuA4 LEU 52 HD13 -0.07 -0.02 -0.06 -0.04 0.93 0.75 1wfuA4 LEU 52 HD23 -0.15 0.01 -0.13 -0.04 0.89 0.58 1wfuA4 ARG 53 H -0.45 0.30 0.21 -0.55 8.46 7.98 1wfuA4 ARG 53 HA -0.95 0.15 0.72 -0.75 4.34 3.50 1wfuA4 ARG 53 HB2 -0.13 0.07 0.07 -0.04 1.90 1.87 1wfuA4 ARG 53 HB3 -0.19 -0.06 0.15 -0.04 1.80 1.66 1wfuA4 ARG 53 HG2 -0.05 -0.00 -0.22 -0.04 1.67 1.36 1wfuA4 ARG 53 HG3 0.19 -0.00 -0.04 -0.04 1.67 1.78 1wfuA4 ARG 53 HD2 -0.05 -0.03 -0.10 -0.04 3.22 3.00 1wfuA4 ARG 53 HD3 0.02 -0.05 -0.10 -0.04 3.22 3.04 1wfuA4 PHE 54 H -0.04 0.57 0.35 -0.55 8.34 8.66 1wfuA4 PHE 54 HA -0.14 0.41 1.09 -0.75 4.62 5.22 1wfuA4 PHE 54 HB2 0.34 0.01 0.08 -0.04 3.15 3.54 1wfuA4 PHE 54 HB3 -0.03 -0.08 -0.05 -0.04 3.06 2.86 1wfuA4 PHE 54 HD2 0.04 0.22 -0.04 -0.04 7.28 7.45 1wfuA4 PHE 54 HE2 -0.01 -0.05 -0.13 -0.04 7.38 7.15 1wfuA4 PHE 54 HZ 0.04 -0.04 -0.16 -0.04 7.32 7.13 1wfuA4 SER 55 H -0.03 0.41 0.12 -0.55 8.46 8.41 1wfuA4 SER 55 HA 0.03 0.17 1.12 -0.75 4.49 5.07 1wfuA4 SER 55 HB2 -0.06 -0.03 0.10 -0.04 3.95 3.92 1wfuA4 SER 55 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 1wfuA4 ILE 56 H 0.03 0.39 0.24 -0.55 8.25 8.37 1wfuA4 ILE 56 HA -0.09 0.32 0.92 -0.75 4.18 4.57 1wfuA4 ILE 56 HB -0.08 -0.11 0.09 -0.04 1.89 1.75 1wfuA4 ILE 56 HG12 -0.23 -0.02 -0.18 -0.04 1.49 1.02 1wfuA4 ILE 56 HG13 -0.12 -0.00 -0.13 -0.04 1.21 0.91 1wfuA4 ILE 56 HG23 0.08 0.02 -0.05 -0.04 0.93 0.94 1wfuA4 ILE 56 HD13 -1.06 0.01 -0.15 -0.04 0.88 -0.36 1wfuA4 GLU 57 H 0.13 0.37 0.38 -0.55 8.60 8.93 1wfuA4 GLU 57 HA 0.17 0.14 1.10 -0.75 4.29 4.95 1wfuA4 GLU 57 HB2 0.19 -0.03 -0.01 -0.04 2.09 2.21 1wfuA4 GLU 57 HB3 0.22 -0.11 -0.06 -0.04 1.99 2.00 1wfuA4 GLU 57 HG2 0.11 -0.03 -0.33 -0.04 2.34 2.05 1wfuA4 GLU 57 HG3 0.11 0.07 -0.51 -0.04 2.34 1.96 1wfuA4 GLU 58 H 0.20 0.46 0.42 -0.55 8.60 9.14 1wfuA4 GLU 58 HA 0.11 0.30 0.98 -0.75 4.29 4.93 1wfuA4 GLU 58 HB2 0.10 0.09 0.17 -0.04 2.09 2.41 1wfuA4 GLU 58 HB3 0.46 -0.03 -0.11 -0.04 1.99 2.27 1wfuA4 GLU 58 HG2 0.18 0.03 0.02 -0.04 2.34 2.53 1wfuA4 GLU 58 HG3 0.08 -0.04 -0.13 -0.04 2.34 2.22 1wfuA4 GLU 59 H -0.22 0.25 0.18 -0.55 8.60 8.26 1wfuA4 GLU 59 HA -0.53 0.34 0.79 -0.75 4.29 4.13 1wfuA4 GLU 59 HB2 -1.38 -0.04 -0.10 -0.04 2.09 0.52 1wfuA4 GLU 59 HB3 -0.43 -0.05 -0.03 -0.04 1.99 1.43 1wfuA4 GLU 59 HG2 -0.40 0.03 -0.28 -0.04 2.34 1.64 1wfuA4 GLU 59 HG3 -0.80 0.02 -0.32 -0.04 2.34 1.20 1wfuA4 ASP 60 H -0.25 0.39 0.19 -0.55 8.40 8.18 1wfuA4 ASP 60 HA -0.12 0.31 1.00 -0.75 4.63 5.06 1wfuA4 ASP 60 HB2 -0.05 -0.05 0.16 -0.04 2.71 2.73 1wfuA4 ASP 60 HB3 -0.03 -0.37 0.12 -0.04 2.70 2.38 1wfuA4 PRO 61 HA -0.26 0.13 0.41 -0.51 4.44 4.21 1wfuA4 PRO 61 HB2 -0.10 0.06 0.02 -0.04 2.28 2.22 1wfuA4 PRO 61 HB3 -0.17 0.05 0.10 -0.04 2.02 1.96 1wfuA4 PRO 61 HG2 -0.08 0.01 0.08 -0.04 2.03 1.99 1wfuA4 PRO 61 HG3 -0.16 0.12 0.10 -0.04 2.03 2.05 1wfuA4 PRO 61 HD2 -0.09 0.07 0.29 -0.04 3.68 3.91 1wfuA4 PRO 61 HD3 -0.18 0.28 0.22 -0.04 3.65 3.93 1wfuA4 LYS 62 H -0.01 -0.00 -0.21 -0.55 8.42 7.64 1wfuA4 LYS 62 HA 0.11 0.26 0.86 -0.75 4.32 4.80 1wfuA4 LYS 62 HB2 0.02 0.05 0.02 -0.04 1.87 1.91 1wfuA4 LYS 62 HB3 0.01 0.03 0.01 -0.04 1.79 1.80 1wfuA4 LYS 62 HG2 -0.00 -0.00 0.06 -0.04 1.46 1.47 1wfuA4 LYS 62 HG3 0.02 -0.08 0.02 -0.04 1.46 1.38 1wfuA4 LYS 62 HD2 0.01 0.01 -0.02 -0.04 1.69 1.65 1wfuA4 LYS 62 HD3 0.01 0.03 -0.05 -0.04 1.68 1.62 1wfuA4 LYS 62 HE2 -0.00 0.00 0.01 -0.04 2.99 2.95 1wfuA4 LYS 62 HE3 0.01 0.02 -0.01 -0.04 2.99 2.96 1wfuA4 MET 63 H 0.04 -0.08 -0.04 -0.55 8.47 7.85 1wfuA4 MET 63 HA 0.03 0.23 0.68 -0.75 4.52 4.70 1wfuA4 MET 63 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 1wfuA4 MET 63 HB3 0.02 0.06 0.11 -0.04 2.03 2.18 1wfuA4 MET 63 HG2 0.01 0.06 -0.09 -0.04 2.63 2.57 1wfuA4 MET 63 HG3 0.01 -0.06 0.01 -0.04 2.56 2.48 1wfuA4 MET 63 HE3 0.01 0.00 -0.02 -0.04 2.10 2.05 1wfuA4 HIS 64 H 0.17 0.10 -0.34 -0.55 8.41 7.80 1wfuA4 HIS 64 HA -0.11 0.15 0.33 -0.75 4.63 4.25 1wfuA4 HIS 64 HB2 -0.03 0.10 -0.25 -0.04 3.26 3.04 1wfuA4 HIS 64 HB3 -0.03 -0.05 0.15 -0.04 3.20 3.23 1wfuA4 HIS 64 HD2 -0.05 -0.23 -0.77 -0.04 6.97 5.88 1wfuA4 HIS 64 HE1 -0.03 -0.05 -0.01 -0.04 7.75 7.63 1wfuA4 SER 65 H -0.03 -0.11 -0.57 -0.55 8.46 7.21 1wfuA4 SER 65 HA 0.07 0.20 0.95 -0.75 4.49 4.96 1wfuA4 SER 65 HB2 0.03 0.21 -0.04 -0.04 3.95 4.12 1wfuA4 SER 65 HB3 0.02 -0.05 -0.07 -0.04 3.93 3.80 1wfuA4 TYR 66 H 0.23 0.16 0.16 -0.55 8.29 8.28 1wfuA4 TYR 66 HA 0.01 0.34 0.85 -0.75 4.56 5.01 1wfuA4 TYR 66 HB2 -0.01 0.01 0.03 -0.04 3.06 3.05 1wfuA4 TYR 66 HB3 0.02 -0.03 -0.09 -0.04 2.98 2.83 1wfuA4 TYR 66 HD2 -0.00 -0.02 -0.18 -0.04 7.15 6.90 1wfuA4 TYR 66 HE2 -0.03 0.01 -0.14 -0.04 6.85 6.65 1wfuA4 GLY 67 H 0.16 0.35 0.34 -0.55 8.43 8.73 1wfuA4 GLY 67 HA2 0.10 0.12 0.77 -0.51 4.01 4.49 1wfuA4 GLY 67 HA3 0.09 0.08 0.26 -0.51 4.01 3.94 1wfuA4 VAL 68 H 0.08 0.16 0.12 -0.55 8.24 8.05 1wfuA4 VAL 68 HA 0.10 0.19 0.74 -0.75 4.13 4.41 1wfuA4 VAL 68 HB 0.05 -0.03 0.14 -0.04 2.12 2.24 1wfuA4 VAL 68 HG13 0.02 -0.01 -0.20 -0.04 0.97 0.74 1wfuA4 VAL 68 HG23 0.05 -0.00 -0.03 -0.04 0.95 0.93 1wfuA4 ILE 69 H 0.13 0.35 0.33 -0.55 8.25 8.51 1wfuA4 ILE 69 HA 0.14 0.14 0.69 -0.75 4.18 4.39 1wfuA4 ILE 69 HB 0.26 -0.03 -0.03 -0.04 1.89 2.05 1wfuA4 ILE 69 HG12 0.22 -0.00 -0.22 -0.04 1.49 1.44 1wfuA4 ILE 69 HG13 0.12 -0.03 -0.11 -0.04 1.21 1.14 1wfuA4 ILE 69 HG23 0.24 0.01 -0.11 -0.04 0.93 1.03 1wfuA4 ILE 69 HD13 0.30 0.01 -0.14 -0.04 0.88 1.01 1wfuA4 TYR 70 H 0.08 0.35 0.17 -0.55 8.29 8.34 1wfuA4 TYR 70 HA -0.01 0.17 0.76 -0.75 4.56 4.73 1wfuA4 TYR 70 HB2 -0.57 0.05 -0.18 -0.04 3.06 2.33 1wfuA4 TYR 70 HB3 -0.54 -0.06 0.00 -0.04 2.98 2.35 1wfuA4 TYR 70 HD2 0.07 0.03 -0.11 -0.04 7.15 7.11 1wfuA4 TYR 70 HE2 0.19 -0.03 -0.08 -0.04 6.85 6.89 1wfuA4 THR 71 H -0.76 0.21 0.09 -0.55 8.28 7.28 1wfuA4 THR 71 HA -0.10 0.18 0.86 -0.75 4.39 4.57 1wfuA4 THR 71 HB -0.06 0.06 -0.07 -0.04 4.32 4.21 1wfuA4 THR 71 HG23 -0.10 -0.01 -0.03 -0.04 1.22 1.03 1wfuA4 GLY 72 H 0.05 0.59 0.23 -0.55 8.43 8.75 1wfuA4 GLY 72 HA2 0.11 0.11 0.41 -0.51 4.01 4.13 1wfuA4 GLY 72 HA3 0.05 -0.05 0.46 -0.51 4.01 3.97 1wfuA4 TYR 73 H 0.40 0.12 0.15 -0.55 8.29 8.41 1wfuA4 TYR 73 HA 0.26 0.29 1.02 -0.75 4.56 5.37 1wfuA4 TYR 73 HB2 0.27 -0.08 0.06 -0.04 3.06 3.27 1wfuA4 TYR 73 HB3 0.52 0.01 0.20 -0.04 2.98 3.66 1wfuA4 TYR 73 HD2 0.35 -0.13 -0.43 -0.04 7.15 6.89 1wfuA4 TYR 73 HE2 0.08 0.11 -0.22 -0.04 6.85 6.78 1wfuA4 ALA 74 H 0.51 -0.00 -0.06 -0.55 8.40 8.30 1wfuA4 ALA 74 HA 0.19 0.17 0.70 -0.75 4.34 4.64 1wfuA4 ALA 74 HB3 0.20 -0.00 0.11 -0.04 1.41 1.67 1wfuA4 THR 75 H -0.22 -0.02 0.20 -0.55 8.28 7.69 1wfuA4 THR 75 HA -1.23 0.30 0.85 -0.75 4.39 3.56 1wfuA4 THR 75 HB -0.74 -0.22 -0.02 -0.04 4.32 3.30 1wfuA4 THR 75 HG23 -0.16 0.06 -0.15 -0.04 1.22 0.92 1wfuA4 ARG 76 H -0.48 -0.05 0.22 -0.55 8.46 7.59 1wfuA4 ARG 76 HA -0.63 0.27 0.92 -0.75 4.34 4.14 1wfuA4 ARG 76 HB2 -0.26 -0.05 0.15 -0.04 1.90 1.70 1wfuA4 ARG 76 HB3 -0.23 -0.03 0.11 -0.04 1.80 1.60 1wfuA4 ARG 76 HG2 -0.18 -0.07 0.03 -0.04 1.67 1.41 1wfuA4 ARG 76 HG3 -0.13 0.17 0.12 -0.04 1.67 1.79 1wfuA4 ARG 76 HD2 -0.13 0.00 -0.00 -0.04 3.22 3.05 1wfuA4 ARG 76 HD3 -0.11 -0.03 -0.02 -0.04 3.22 3.02 1wfuA4 HIS 77 H -0.20 0.61 0.27 -0.55 8.41 8.54 1wfuA4 HIS 77 HA -0.31 0.02 0.49 -0.75 4.63 4.07 1wfuA4 HIS 77 HB2 -0.13 0.15 -0.21 -0.04 3.26 3.04 1wfuA4 HIS 77 HB3 0.20 -0.01 -0.09 -0.04 3.20 3.26 1wfuA4 HIS 77 HD2 -0.10 0.01 -0.14 -0.04 6.97 6.71 1wfuA4 HIS 77 HE1 0.08 0.08 -0.18 -0.04 7.75 7.68 1wfuA4 VAL 78 H -0.26 0.16 0.07 -0.55 8.24 7.66 1wfuA4 VAL 78 HA -0.28 0.37 0.93 -0.75 4.13 4.40 1wfuA4 VAL 78 HB -0.15 -0.00 0.14 -0.04 2.12 2.06 1wfuA4 VAL 78 HG13 -0.13 -0.01 -0.34 -0.04 0.97 0.45 1wfuA4 VAL 78 HG23 -0.12 -0.03 -0.05 -0.04 0.95 0.71 1wfuA4 VAL 79 H -0.45 0.61 0.24 -0.55 8.24 8.09 1wfuA4 VAL 79 HA -0.37 0.02 0.40 -0.75 4.13 3.43 1wfuA4 VAL 79 HB -0.36 -0.06 0.19 -0.04 2.12 1.85 1wfuA4 VAL 79 HG13 -0.08 0.02 -0.19 -0.04 0.97 0.69 1wfuA4 VAL 79 HG23 -0.80 0.02 -0.04 -0.04 0.95 0.09 1wfuA4 GLU 80 H -0.11 0.14 0.29 -0.55 8.60 8.37 1wfuA4 GLU 80 HA -0.08 0.10 0.67 -0.75 4.29 4.23 1wfuA4 GLU 80 HB2 -0.01 0.02 0.11 -0.04 2.09 2.16 1wfuA4 GLU 80 HB3 -0.01 -0.07 0.15 -0.04 1.99 2.02 1wfuA4 GLU 80 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.21 1wfuA4 GLU 80 HG3 -0.08 0.21 0.01 -0.04 2.34 2.45 1wfuA4 GLY 81 H -0.01 0.11 0.21 -0.55 8.43 8.20 1wfuA4 GLY 81 HA2 0.02 -0.01 0.39 -0.51 4.01 3.91 1wfuA4 GLY 81 HA3 0.02 0.02 0.43 -0.51 4.01 3.98 1wfuA4 LEU 82 H -0.00 0.27 0.03 -0.55 8.37 8.12 1wfuA4 LEU 82 HA 0.02 0.19 0.80 -0.75 4.35 4.60 1wfuA4 LEU 82 HB2 -0.14 -0.11 -0.58 -0.04 1.64 0.78 1wfuA4 LEU 82 HB3 -0.29 0.02 -0.13 -0.04 1.64 1.20 1wfuA4 LEU 82 HG -0.22 0.08 -0.62 -0.04 1.64 0.83 1wfuA4 LEU 82 HD13 -0.42 -0.01 -0.20 -0.04 0.93 0.25 1wfuA4 LEU 82 HD23 -0.53 0.05 -0.21 -0.04 0.89 0.16 1wfuA4 GLU 83 H 0.32 0.12 0.06 -0.55 8.60 8.55 1wfuA4 GLU 83 HA 0.13 0.20 0.87 -0.75 4.29 4.73 1wfuA4 GLU 83 HB2 0.17 -0.05 0.02 -0.04 2.09 2.19 1wfuA4 GLU 83 HB3 0.10 0.09 0.02 -0.04 1.99 2.16 1wfuA4 GLU 83 HG2 0.09 0.02 -0.05 -0.04 2.34 2.36 1wfuA4 GLU 83 HG3 0.15 -0.05 -0.18 -0.04 2.34 2.22 1wfuA4 PRO 84 HA 0.15 0.15 0.55 -0.51 4.44 4.78 1wfuA4 PRO 84 HB2 0.03 -0.05 0.10 -0.04 2.28 2.32 1wfuA4 PRO 84 HB3 0.08 -0.04 0.22 -0.04 2.02 2.24 1wfuA4 PRO 84 HG2 0.05 0.04 0.14 -0.04 2.03 2.22 1wfuA4 PRO 84 HG3 0.05 -0.01 0.14 -0.04 2.03 2.17 1wfuA4 PRO 84 HD2 0.09 0.05 0.24 -0.04 3.68 4.03 1wfuA4 PRO 84 HD3 0.15 0.21 0.27 -0.04 3.65 4.24 1wfuA4 ARG 85 H 0.09 0.37 -0.07 -0.55 8.46 8.29 1wfuA4 ARG 85 HA 0.05 0.12 0.18 -0.75 4.34 3.93 1wfuA4 ARG 85 HB2 0.03 0.23 -0.01 -0.04 1.90 2.11 1wfuA4 ARG 85 HB3 0.02 -0.03 0.16 -0.04 1.80 1.91 1wfuA4 ARG 85 HG2 0.03 -0.10 -0.28 -0.04 1.67 1.28 1wfuA4 ARG 85 HG3 0.01 -0.00 -0.10 -0.04 1.67 1.53 1wfuA4 ARG 85 HD2 0.03 0.10 -0.06 -0.04 3.22 3.25 1wfuA4 ARG 85 HD3 0.01 -0.06 -0.05 -0.04 3.22 3.08 1wfuA4 THR 86 H 0.13 0.15 -0.10 -0.55 8.28 7.91 1wfuA4 THR 86 HA 0.00 0.16 0.90 -0.75 4.39 4.69 1wfuA4 THR 86 HB 0.30 0.16 -0.04 -0.04 4.32 4.70 1wfuA4 THR 86 HG23 -0.37 0.00 -0.11 -0.04 1.22 0.70 1wfuA4 LEU 87 H -0.12 0.13 0.14 -0.55 8.37 7.98 1wfuA4 LEU 87 HA 0.07 0.28 0.77 -0.75 4.35 4.71 1wfuA4 LEU 87 HB2 -0.04 -0.01 -0.06 -0.04 1.64 1.49 1wfuA4 LEU 87 HB3 -0.12 -0.02 0.03 -0.04 1.64 1.49 1wfuA4 LEU 87 HG -0.06 0.01 -0.18 -0.04 1.64 1.37 1wfuA4 LEU 87 HD13 0.00 -0.01 -0.40 -0.04 0.93 0.48 1wfuA4 LEU 87 HD23 -0.08 -0.01 -0.14 -0.04 0.89 0.62 1wfuA4 TYR 88 H 0.10 0.59 0.36 -0.55 8.29 8.78 1wfuA4 TYR 88 HA -0.23 0.12 0.85 -0.75 4.56 4.55 1wfuA4 TYR 88 HB2 0.11 0.03 0.06 -0.04 3.06 3.23 1wfuA4 TYR 88 HB3 -0.46 0.03 -0.00 -0.04 2.98 2.51 1wfuA4 TYR 88 HD2 0.04 0.05 -0.18 -0.04 7.15 7.02 1wfuA4 TYR 88 HE2 0.05 0.04 -0.05 -0.04 6.85 6.84 1wfuA4 LYS 89 H -0.43 0.21 0.20 -0.55 8.42 7.84 1wfuA4 LYS 89 HA -0.24 0.27 0.81 -0.75 4.32 4.40 1wfuA4 LYS 89 HB2 -0.25 -0.05 0.09 -0.04 1.87 1.62 1wfuA4 LYS 89 HB3 -0.09 -0.01 -0.10 -0.04 1.79 1.55 1wfuA4 LYS 89 HG2 -0.08 0.02 -0.16 -0.04 1.46 1.20 1wfuA4 LYS 89 HG3 -0.16 -0.05 -0.30 -0.04 1.46 0.90 1wfuA4 LYS 89 HD2 -0.21 -0.00 -0.13 -0.04 1.69 1.31 1wfuA4 LYS 89 HD3 -0.11 0.01 -0.12 -0.04 1.68 1.42 1wfuA4 LYS 89 HE2 -0.08 0.02 -0.10 -0.04 2.99 2.79 1wfuA4 LYS 89 HE3 -0.12 -0.01 -0.14 -0.04 2.99 2.67 1wfuA4 PHE 90 H 0.01 0.26 0.16 -0.55 8.34 8.21 1wfuA4 PHE 90 HA 0.12 0.35 0.97 -0.75 4.62 5.31 1wfuA4 PHE 90 HB2 0.08 0.01 0.05 -0.04 3.15 3.25 1wfuA4 PHE 90 HB3 0.09 0.01 0.08 -0.04 3.06 3.20 1wfuA4 PHE 90 HD2 0.11 0.13 -0.02 -0.04 7.28 7.46 1wfuA4 PHE 90 HE2 0.10 0.00 -0.09 -0.04 7.38 7.35 1wfuA4 PHE 90 HZ -0.04 0.01 -0.09 -0.04 7.32 7.16 1wfuA4 ARG 91 H 0.23 0.30 0.18 -0.55 8.46 8.62 1wfuA4 ARG 91 HA 0.08 0.22 0.85 -0.75 4.34 4.73 1wfuA4 ARG 91 HB2 0.08 0.20 -0.02 -0.04 1.90 2.12 1wfuA4 ARG 91 HB3 0.09 -0.07 -0.09 -0.04 1.80 1.69 1wfuA4 ARG 91 HG2 0.18 -0.09 -0.05 -0.04 1.67 1.67 1wfuA4 ARG 91 HG3 0.13 0.01 -0.03 -0.04 1.67 1.75 1wfuA4 ARG 91 HD2 0.12 0.06 -0.12 -0.04 3.22 3.24 1wfuA4 ARG 91 HD3 -0.26 0.02 -0.08 -0.04 3.22 2.85 1wfuA4 LEU 92 H -0.03 0.21 0.04 -0.55 8.37 8.04 1wfuA4 LEU 92 HA -0.30 0.11 0.76 -0.75 4.35 4.17 1wfuA4 LEU 92 HB2 -0.43 -0.03 -0.00 -0.04 1.64 1.14 1wfuA4 LEU 92 HB3 -0.18 0.05 0.06 -0.04 1.64 1.53 1wfuA4 LEU 92 HG -0.28 -0.02 -0.40 -0.04 1.64 0.90 1wfuA4 LEU 92 HD13 -1.18 0.03 -0.05 -0.04 0.93 -0.31 1wfuA4 LEU 92 HD23 -0.48 0.01 -0.04 -0.04 0.89 0.34 1wfuA4 LYS 93 H -0.21 0.27 0.22 -0.55 8.42 8.15 1wfuA4 LYS 93 HA -0.27 0.20 1.08 -0.75 4.32 4.57 1wfuA4 LYS 93 HB2 -0.20 -0.03 0.02 -0.04 1.87 1.61 1wfuA4 LYS 93 HB3 -0.19 -0.05 0.17 -0.04 1.79 1.68 1wfuA4 LYS 93 HG2 -0.47 0.01 0.17 -0.04 1.46 1.12 1wfuA4 LYS 93 HG3 -1.76 0.03 0.13 -0.04 1.46 -0.18 1wfuA4 LYS 93 HD2 -0.26 -0.05 -0.04 -0.04 1.69 1.30 1wfuA4 LYS 93 HD3 -0.21 -0.06 -0.06 -0.04 1.68 1.32 1wfuA4 LYS 93 HE2 -0.28 0.03 -0.11 -0.04 2.99 2.59 1wfuA4 LYS 93 HE3 -0.46 0.01 -0.05 -0.04 2.99 2.45 1wfuA4 VAL 94 H -0.22 0.46 0.31 -0.55 8.24 8.24 1wfuA4 VAL 94 HA -0.18 0.51 0.94 -0.75 4.13 4.64 1wfuA4 VAL 94 HB -0.16 0.02 0.02 -0.04 2.12 1.96 1wfuA4 VAL 94 HG13 0.15 0.05 -0.35 -0.04 0.97 0.77 1wfuA4 VAL 94 HG23 -0.05 -0.02 -0.16 -0.04 0.95 0.67 1wfuA4 THR 95 H -0.22 0.34 0.22 -0.55 8.28 8.07 1wfuA4 THR 95 HA 0.02 0.19 1.16 -0.75 4.39 5.00 1wfuA4 THR 95 HB -0.08 -0.07 0.16 -0.04 4.32 4.29 1wfuA4 THR 95 HG23 0.03 0.04 -0.09 -0.04 1.22 1.16 1wfuA4 SER 96 H -0.01 0.44 0.17 -0.55 8.46 8.52 1wfuA4 SER 96 HA -0.04 0.12 0.42 -0.75 4.49 4.24 1wfuA4 SER 96 HB2 -0.01 0.08 0.15 -0.04 3.95 4.14 1wfuA4 SER 96 HB3 -0.01 0.01 0.12 -0.04 3.93 4.01 1wfuA4 PRO 97 HA 0.04 0.18 0.45 -0.51 4.44 4.60 1wfuA4 PRO 97 HB2 0.04 -0.08 0.13 -0.04 2.28 2.33 1wfuA4 PRO 97 HB3 0.07 0.35 0.25 -0.04 2.02 2.64 1wfuA4 PRO 97 HG2 0.03 -0.08 0.02 -0.04 2.03 1.96 1wfuA4 PRO 97 HG3 0.04 0.16 0.13 -0.04 2.03 2.32 1wfuA4 PRO 97 HD2 0.00 -0.05 0.24 -0.04 3.68 3.83 1wfuA4 PRO 97 HD3 -0.01 0.26 0.22 -0.04 3.65 4.08 1wfuA4 SER 98 H 0.02 -0.12 -0.81 -0.55 8.46 7.00 1wfuA4 SER 98 HA 0.02 0.23 0.87 -0.75 4.49 4.86 1wfuA4 SER 98 HB2 0.01 0.00 -0.02 -0.04 3.95 3.90 1wfuA4 SER 98 HB3 0.01 -0.10 -0.03 -0.04 3.93 3.78 1wfuA4 GLY 99 H 0.03 0.10 -0.10 -0.55 8.43 7.92 1wfuA4 GLY 99 HA2 0.06 0.08 0.27 -0.51 4.01 3.91 1wfuA4 GLY 99 HA3 0.05 0.14 0.70 -0.51 4.01 4.39 1wfuA4 GLU 100 H 0.02 -0.00 0.02 -0.55 8.60 8.09 1wfuA4 GLU 100 HA -0.07 0.09 0.43 -0.75 4.29 3.99 1wfuA4 GLU 100 HB2 -0.01 -0.06 0.13 -0.04 2.09 2.10 1wfuA4 GLU 100 HB3 -0.06 -0.07 0.12 -0.04 1.99 1.94 1wfuA4 GLU 100 HG2 -0.04 0.05 0.03 -0.04 2.34 2.34 1wfuA4 GLU 100 HG3 -0.01 -0.02 0.02 -0.04 2.34 2.30 1wfuA4 TYR 101 H -0.33 0.21 0.30 -0.55 8.29 7.91 1wfuA4 TYR 101 HA -0.09 0.11 0.81 -0.75 4.56 4.63 1wfuA4 TYR 101 HB2 -0.15 0.12 0.21 -0.04 3.06 3.20 1wfuA4 TYR 101 HB3 -0.07 0.08 -0.02 -0.04 2.98 2.93 1wfuA4 TYR 101 HD2 -0.04 0.21 -0.15 -0.04 7.15 7.14 1wfuA4 TYR 101 HE2 0.08 -0.02 -0.02 -0.04 6.85 6.84 1wfuA4 GLU 102 H -0.03 0.50 0.36 -0.55 8.60 8.89 1wfuA4 GLU 102 HA 0.04 0.16 0.84 -0.75 4.29 4.58 1wfuA4 GLU 102 HB2 -0.02 0.02 -0.10 -0.04 2.09 1.95 1wfuA4 GLU 102 HB3 0.02 -0.04 0.17 -0.04 1.99 2.10 1wfuA4 GLU 102 HG2 -0.07 -0.02 -0.43 -0.04 2.34 1.78 1wfuA4 GLU 102 HG3 -0.02 0.14 -0.52 -0.04 2.34 1.91 1wfuA4 TYR 103 H 0.12 0.21 0.24 -0.55 8.29 8.31 1wfuA4 TYR 103 HA -0.01 0.19 1.01 -0.75 4.56 5.00 1wfuA4 TYR 103 HB2 -0.01 -0.06 0.04 -0.04 3.06 2.99 1wfuA4 TYR 103 HB3 -0.04 0.08 -0.02 -0.04 2.98 2.96 1wfuA4 TYR 103 HD2 0.01 -0.02 -0.15 -0.04 7.15 6.95 1wfuA4 TYR 103 HE2 0.03 -0.01 -0.09 -0.04 6.85 6.73 1wfuA4 SER 104 H 0.08 0.47 0.26 -0.55 8.46 8.72 1wfuA4 SER 104 HA 0.05 0.32 0.79 -0.75 4.49 4.90 1wfuA4 SER 104 HB2 0.01 0.10 -0.41 -0.04 3.95 3.61 1wfuA4 SER 104 HB3 -0.04 0.08 -0.04 -0.04 3.93 3.89 1wfuA4 PRO 105 HA 0.02 -0.02 0.47 -0.51 4.44 4.40 1wfuA4 PRO 105 HB2 0.02 0.09 0.05 -0.04 2.28 2.41 1wfuA4 PRO 105 HB3 0.02 -0.00 0.12 -0.04 2.02 2.12 1wfuA4 PRO 105 HG2 0.03 0.01 0.17 -0.04 2.03 2.20 1wfuA4 PRO 105 HG3 0.03 0.03 0.13 -0.04 2.03 2.18 1wfuA4 PRO 105 HD2 0.05 0.10 0.13 -0.04 3.68 3.92 1wfuA4 PRO 105 HD3 0.05 0.20 0.22 -0.04 3.65 4.08 1wfuA4 VAL 106 H 0.03 0.07 0.18 -0.55 8.24 7.98 1wfuA4 VAL 106 HA 0.08 0.11 0.25 -0.75 4.13 3.81 1wfuA4 VAL 106 HB 0.12 0.00 0.01 -0.04 2.12 2.21 1wfuA4 VAL 106 HG13 0.05 -0.01 -0.01 -0.04 0.97 0.95 1wfuA4 VAL 106 HG23 0.06 -0.03 -0.24 -0.04 0.95 0.69 1wfuA4 VAL 107 H 0.09 0.40 0.27 -0.55 8.24 8.45 1wfuA4 VAL 107 HA 0.04 0.15 1.01 -0.75 4.13 4.58 1wfuA4 VAL 107 HB 0.07 0.00 0.03 -0.04 2.12 2.19 1wfuA4 VAL 107 HG13 0.04 0.05 -0.07 -0.04 0.97 0.95 1wfuA4 VAL 107 HG23 0.15 -0.03 0.20 -0.04 0.95 1.23 1wfuA4 SER 108 H 0.02 0.17 0.08 -0.55 8.46 8.18 1wfuA4 SER 108 HA -0.03 0.30 0.72 -0.75 4.49 4.72 1wfuA4 SER 108 HB2 -0.04 -0.02 -0.10 -0.04 3.95 3.75 1wfuA4 SER 108 HB3 -0.04 -0.05 -0.03 -0.04 3.93 3.77 1wfuA4 VAL 109 H 0.06 0.65 0.43 -0.55 8.24 8.82 1wfuA4 VAL 109 HA 0.06 0.13 0.84 -0.75 4.13 4.40 1wfuA4 VAL 109 HB 0.09 0.01 -0.02 -0.04 2.12 2.15 1wfuA4 VAL 109 HG13 0.09 0.07 -0.33 -0.04 0.97 0.76 1wfuA4 VAL 109 HG23 0.24 0.03 -0.03 -0.04 0.95 1.15 1wfuA4 ALA 110 H 0.06 0.18 0.13 -0.55 8.40 8.23 1wfuA4 ALA 110 HA 0.13 0.36 1.00 -0.75 4.34 5.07 1wfuA4 ALA 110 HB3 0.04 -0.01 -0.09 -0.04 1.41 1.31 1wfuA4 THR 111 H 0.16 0.55 0.25 -0.55 8.28 8.68 1wfuA4 THR 111 HA 0.03 0.05 0.33 -0.75 4.39 4.05 1wfuA4 THR 111 HB 0.01 0.09 0.08 -0.04 4.32 4.47 1wfuA4 THR 111 HG23 0.03 0.03 -0.05 -0.04 1.22 1.19 1wfuA4 THR 112 H 0.03 0.08 -0.27 -0.55 8.28 7.57 1wfuA4 THR 112 HA 0.05 0.22 0.65 -0.75 4.39 4.56 1wfuA4 THR 112 HB 0.06 -0.04 0.18 -0.04 4.32 4.47 1wfuA4 THR 112 HG23 0.02 0.11 -0.03 -0.04 1.22 1.28 1wfuA4 ARG 113 H 0.04 0.15 0.15 -0.55 8.46 8.25 1wfuA4 ARG 113 HA 0.00 0.08 0.67 -0.75 4.34 4.35 1wfuA4 ARG 113 HB2 -0.03 0.12 -0.01 -0.04 1.90 1.93 1wfuA4 ARG 113 HB3 0.00 0.03 0.05 -0.04 1.80 1.84 1wfuA4 ARG 113 HG2 0.01 -0.04 0.12 -0.04 1.67 1.72 1wfuA4 ARG 113 HG3 -0.01 -0.02 0.00 -0.04 1.67 1.60 1wfuA4 ARG 113 HD2 -0.01 0.07 -0.05 -0.04 3.22 3.18 1wfuA4 ARG 113 HD3 -0.00 0.01 0.01 -0.04 3.22 3.19 1wfuA4 GLU 114 H -0.16 0.17 0.16 -0.55 8.60 8.22 1wfuA4 GLU 114 HA -1.45 0.02 0.61 -0.75 4.29 2.71 1wfuA4 GLU 114 HB2 -0.71 -0.05 0.03 -0.04 2.09 1.32 1wfuA4 GLU 114 HB3 -0.43 0.08 0.11 -0.04 1.99 1.71 1wfuA4 GLU 114 HG2 -0.11 0.01 0.10 -0.04 2.34 2.29 1wfuA4 GLU 114 HG3 -0.15 0.02 -0.30 -0.04 2.34 1.87 1wfuA4 SER 115 H -0.23 0.09 0.16 -0.55 8.46 7.93 1wfuA4 SER 115 HA -0.06 0.10 0.43 -0.75 4.49 4.21 1wfuA4 SER 115 HB2 -0.00 -0.01 0.12 -0.04 3.95 4.03 1wfuA4 SER 115 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 1wfuA4 GLY 116 H -0.06 -0.05 -0.13 -0.55 8.43 7.64 1wfuA4 GLY 116 HA2 -0.03 0.03 0.28 -0.51 4.01 3.78 1wfuA4 GLY 116 HA3 -0.02 0.21 0.74 -0.51 4.01 4.43 1wfuA4 PRO 117 HA 0.01 0.03 0.44 -0.51 4.44 4.41 1wfuA4 PRO 117 HB2 0.01 0.13 0.03 -0.04 2.28 2.41 1wfuA4 PRO 117 HB3 0.02 0.00 0.11 -0.04 2.02 2.12 1wfuA4 PRO 117 HG2 0.01 0.05 -0.00 -0.04 2.03 2.04 1wfuA4 PRO 117 HG3 0.01 0.05 0.06 -0.04 2.03 2.10 1wfuA4 PRO 117 HD2 -0.00 0.14 0.18 -0.04 3.68 3.95 1wfuA4 PRO 117 HD3 0.00 0.09 0.13 -0.04 3.65 3.84 1wfuA4 SER 118 H 0.00 0.07 0.14 -0.55 8.46 8.13 1wfuA4 SER 118 HA 0.00 0.20 0.75 -0.75 4.49 4.69 1wfuA4 SER 118 HB2 0.00 -0.01 0.10 -0.04 3.95 4.00 1wfuA4 SER 118 HB3 0.00 0.01 0.04 -0.04 3.93 3.95 1wfuA4 SER 119 H 0.00 0.13 0.12 -0.55 8.46 8.16 1wfuA4 SER 119 HA 0.00 0.01 0.42 -0.75 4.49 4.17 1wfuA4 SER 119 HB2 0.00 -0.01 0.17 -0.04 3.95 4.08 1wfuA4 SER 119 HB3 0.00 0.03 -0.01 -0.04 3.93 3.91 1wfuA4 GLY 120 H 0.00 0.12 0.14 -0.55 8.43 8.14 1wfuA4 GLY 120 HA2 0.00 0.04 0.15 -0.51 4.01 3.70 1wfuA4 GLY 120 HA3 0.00 0.15 0.36 -0.51 4.01 4.01