============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. HIS 9 0.900 -23.907 56.739 -11.456 -99.200 -91.000 HIS 10 0.900 -26.798 50.063 -4.457 -99.200 -91.000 HIS 27 0.900 -4.595 8.527 -7.499 -99.200 -91.000 PHE 29 1.000 4.433 8.341 -7.620 -99.200 -91.000 PHE 41 1.000 -2.317 -5.597 -3.232 -99.200 -91.000 PHE 49 1.000 4.180 2.117 -6.469 -99.200 -91.000 HIS 53 0.900 2.334 -1.230 -12.802 -99.200 -91.000 TYR 55 0.840 4.248 -8.225 -7.734 -99.200 -91.000 HIS 59 0.900 6.743 0.119 -6.103 -99.200 -91.000 TYR 63 0.840 12.642 0.161 3.640 -99.200 -91.000 TYR 65 0.840 12.092 -3.394 0.197 -99.200 -91.000 TYR 72 0.840 21.896 -2.260 -8.015 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1wffA4 GLY 1 HA2 0.00 -0.00 0.18 -0.51 4.01 3.68 1wffA4 GLY 1 HA3 0.00 -0.08 0.19 -0.51 4.01 3.61 1wffA4 SER 2 H 0.00 0.11 0.11 -0.55 8.46 8.13 1wffA4 SER 2 HA 0.00 -0.01 0.33 -0.75 4.49 4.05 1wffA4 SER 2 HB2 0.00 -0.03 -0.09 -0.04 3.95 3.78 1wffA4 SER 2 HB3 0.00 0.26 0.17 -0.04 3.93 4.32 1wffA4 SER 3 H 0.00 0.09 -0.01 -0.55 8.46 7.99 1wffA4 SER 3 HA 0.00 0.21 0.85 -0.75 4.49 4.80 1wffA4 SER 3 HB2 0.00 0.10 -0.28 -0.04 3.95 3.73 1wffA4 SER 3 HB3 0.00 -0.04 -0.10 -0.04 3.93 3.75 1wffA4 GLY 4 H 0.00 0.29 0.19 -0.55 8.43 8.37 1wffA4 GLY 4 HA2 0.00 0.05 0.39 -0.51 4.01 3.94 1wffA4 GLY 4 HA3 0.00 0.08 0.38 -0.51 4.01 3.96 1wffA4 SER 5 H -0.00 0.29 0.22 -0.55 8.46 8.42 1wffA4 SER 5 HA 0.00 0.09 0.46 -0.75 4.49 4.29 1wffA4 SER 5 HB2 0.01 -0.01 0.16 -0.04 3.95 4.06 1wffA4 SER 5 HB3 0.00 0.16 -0.18 -0.04 3.93 3.88 1wffA4 SER 6 H 0.00 0.30 0.22 -0.55 8.46 8.43 1wffA4 SER 6 HA -0.01 0.08 0.45 -0.75 4.49 4.26 1wffA4 SER 6 HB2 -0.01 0.14 -0.28 -0.04 3.95 3.77 1wffA4 SER 6 HB3 -0.01 -0.01 -0.10 -0.04 3.93 3.77 1wffA4 GLY 7 H -0.03 0.13 0.07 -0.55 8.43 8.05 1wffA4 GLY 7 HA2 -0.09 -0.01 0.39 -0.51 4.01 3.79 1wffA4 GLY 7 HA3 -0.03 0.19 0.73 -0.51 4.01 4.39 1wffA4 ILE 8 H -0.34 0.24 0.18 -0.55 8.25 7.79 1wffA4 ILE 8 HA -0.10 0.16 0.76 -0.75 4.18 4.25 1wffA4 ILE 8 HB -0.11 -0.02 0.02 -0.04 1.89 1.73 1wffA4 ILE 8 HG12 -0.04 0.09 0.01 -0.04 1.49 1.51 1wffA4 ILE 8 HG13 -0.07 -0.19 -0.75 -0.04 1.21 0.16 1wffA4 ILE 8 HG23 -0.02 -0.02 -0.06 -0.04 0.93 0.78 1wffA4 ILE 8 HD13 -0.04 -0.00 -0.05 -0.04 0.88 0.75 1wffA4 HIS 9 H 0.03 0.26 0.14 -0.55 8.41 8.29 1wffA4 HIS 9 HA 0.04 0.12 0.72 -0.75 4.63 4.75 1wffA4 HIS 9 HB2 0.02 -0.01 0.01 -0.04 3.26 3.24 1wffA4 HIS 9 HB3 0.01 0.01 -0.01 -0.04 3.20 3.17 1wffA4 HIS 9 HD2 0.01 -0.01 0.08 -0.04 6.97 7.01 1wffA4 HIS 9 HE1 0.01 -0.00 -0.06 -0.04 7.75 7.65 1wffA4 HIS 10 H 0.16 0.25 0.09 -0.55 8.41 8.36 1wffA4 HIS 10 HA 0.04 0.09 0.66 -0.75 4.63 4.67 1wffA4 HIS 10 HB2 0.02 0.03 -0.23 -0.04 3.26 3.04 1wffA4 HIS 10 HB3 0.02 -0.01 0.01 -0.04 3.20 3.16 1wffA4 HIS 10 HD2 0.01 -0.04 -0.40 -0.04 6.97 6.50 1wffA4 HIS 10 HE1 0.01 -0.02 0.00 -0.04 7.75 7.70 1wffA4 LEU 11 H -0.28 0.17 0.12 -0.55 8.37 7.83 1wffA4 LEU 11 HA 0.03 0.22 0.97 -0.75 4.35 4.82 1wffA4 LEU 11 HB2 -0.08 -0.05 0.07 -0.04 1.64 1.53 1wffA4 LEU 11 HB3 -0.03 0.13 -0.02 -0.04 1.64 1.68 1wffA4 LEU 11 HG 0.01 -0.08 -0.23 -0.04 1.64 1.30 1wffA4 LEU 11 HD13 -0.03 -0.00 -0.04 -0.04 0.93 0.82 1wffA4 LEU 11 HD23 0.01 0.02 0.03 -0.04 0.89 0.90 1wffA4 PRO 12 HA 0.07 0.07 0.47 -0.51 4.44 4.53 1wffA4 PRO 12 HB2 0.03 0.13 0.02 -0.04 2.28 2.41 1wffA4 PRO 12 HB3 0.05 -0.01 0.11 -0.04 2.02 2.13 1wffA4 PRO 12 HG2 0.02 0.03 0.12 -0.04 2.03 2.15 1wffA4 PRO 12 HG3 0.03 0.02 0.10 -0.04 2.03 2.14 1wffA4 PRO 12 HD2 0.02 0.06 0.25 -0.04 3.68 3.96 1wffA4 PRO 12 HD3 0.06 0.17 0.21 -0.04 3.65 4.05 1wffA4 PRO 13 HA -0.01 0.07 0.42 -0.51 4.44 4.40 1wffA4 PRO 13 HB2 0.01 0.00 -0.04 -0.04 2.28 2.21 1wffA4 PRO 13 HB3 -0.00 0.03 0.11 -0.04 2.02 2.11 1wffA4 PRO 13 HG2 0.02 0.02 0.04 -0.04 2.03 2.07 1wffA4 PRO 13 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1wffA4 PRO 13 HD2 0.05 0.06 0.23 -0.04 3.68 3.98 1wffA4 PRO 13 HD3 0.05 0.19 0.24 -0.04 3.65 4.09 1wffA4 VAL 14 H -0.00 0.17 0.11 -0.55 8.24 7.96 1wffA4 VAL 14 HA 0.00 0.15 0.82 -0.75 4.13 4.35 1wffA4 VAL 14 HB -0.00 -0.04 0.12 -0.04 2.12 2.16 1wffA4 VAL 14 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1wffA4 VAL 14 HG23 0.00 0.03 -0.33 -0.04 0.95 0.60 1wffA4 LYS 15 H 0.00 0.30 0.14 -0.55 8.42 8.30 1wffA4 LYS 15 HA 0.00 0.14 0.68 -0.75 4.32 4.39 1wffA4 LYS 15 HB2 0.00 -0.01 0.05 -0.04 1.87 1.87 1wffA4 LYS 15 HB3 0.00 0.03 -0.23 -0.04 1.79 1.54 1wffA4 LYS 15 HG2 0.00 -0.03 -0.06 -0.04 1.46 1.34 1wffA4 LYS 15 HG3 0.00 0.02 -0.27 -0.04 1.46 1.17 1wffA4 LYS 15 HD2 0.00 -0.00 -0.08 -0.04 1.69 1.57 1wffA4 LYS 15 HD3 0.00 0.00 -0.09 -0.04 1.68 1.56 1wffA4 LYS 15 HE2 0.01 0.00 -0.05 -0.04 2.99 2.91 1wffA4 LYS 15 HE3 0.01 -0.00 -0.07 -0.04 2.99 2.88 1wffA4 ALA 16 H 0.00 0.22 0.12 -0.55 8.40 8.19 1wffA4 ALA 16 HA 0.00 0.10 0.52 -0.75 4.34 4.21 1wffA4 ALA 16 HB3 0.00 0.01 -0.13 -0.04 1.41 1.25 1wffA4 PRO 17 HA 0.00 0.03 0.46 -0.51 4.44 4.43 1wffA4 PRO 17 HB2 0.00 0.04 -0.08 -0.04 2.28 2.19 1wffA4 PRO 17 HB3 0.00 0.03 0.07 -0.04 2.02 2.08 1wffA4 PRO 17 HG2 0.00 0.03 0.11 -0.04 2.03 2.13 1wffA4 PRO 17 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 1wffA4 PRO 17 HD2 0.00 0.13 0.24 -0.04 3.68 4.01 1wffA4 PRO 17 HD3 0.00 0.12 0.13 -0.04 3.65 3.87 1wffA4 LEU 18 H -0.00 0.13 0.14 -0.55 8.37 8.09 1wffA4 LEU 18 HA 0.00 0.16 0.67 -0.75 4.35 4.43 1wffA4 LEU 18 HB2 -0.00 -0.03 0.24 -0.04 1.64 1.81 1wffA4 LEU 18 HB3 -0.00 0.01 0.07 -0.04 1.64 1.68 1wffA4 LEU 18 HG -0.00 0.06 -0.03 -0.04 1.64 1.62 1wffA4 LEU 18 HD13 -0.00 0.04 0.09 -0.04 0.93 1.01 1wffA4 LEU 18 HD23 -0.00 -0.00 0.01 -0.04 0.89 0.86 1wffA4 GLN 19 H 0.00 0.38 0.10 -0.55 8.47 8.41 1wffA4 GLN 19 HA -0.00 0.16 0.95 -0.75 4.36 4.71 1wffA4 GLN 19 HB2 -0.00 -0.01 -0.14 -0.04 2.15 1.96 1wffA4 GLN 19 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1wffA4 GLN 19 HG2 -0.00 -0.03 -0.25 -0.04 2.40 2.08 1wffA4 GLN 19 HG3 -0.00 0.02 -0.06 -0.04 2.39 2.30 1wffA4 GLN 19 HE21 -0.00 -0.01 -0.08 -0.04 6.97 6.84 1wffA4 GLN 19 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1wffA4 THR 20 H -0.00 0.24 0.14 -0.55 8.28 8.12 1wffA4 THR 20 HA 0.00 0.16 0.85 -0.75 4.39 4.64 1wffA4 THR 20 HB 0.00 0.03 -0.19 -0.04 4.32 4.12 1wffA4 THR 20 HG23 -0.00 -0.00 -0.08 -0.04 1.22 1.10 1wffA4 LYS 21 H -0.00 0.19 0.14 -0.55 8.42 8.19 1wffA4 LYS 21 HA -0.00 0.16 0.93 -0.75 4.32 4.66 1wffA4 LYS 21 HB2 -0.00 -0.00 0.11 -0.04 1.87 1.93 1wffA4 LYS 21 HB3 -0.00 0.04 -0.01 -0.04 1.79 1.78 1wffA4 LYS 21 HG2 -0.00 0.05 -0.09 -0.04 1.46 1.37 1wffA4 LYS 21 HG3 -0.00 -0.05 -0.15 -0.04 1.46 1.22 1wffA4 LYS 21 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1wffA4 LYS 21 HD3 -0.00 0.01 -0.03 -0.04 1.68 1.62 1wffA4 LYS 21 HE2 -0.00 -0.00 -0.07 -0.04 2.99 2.88 1wffA4 LYS 21 HE3 -0.00 -0.00 -0.03 -0.04 2.99 2.92 1wffA4 LYS 22 H -0.00 0.24 0.19 -0.55 8.42 8.29 1wffA4 LYS 22 HA -0.00 0.18 0.85 -0.75 4.32 4.59 1wffA4 LYS 22 HB2 -0.00 0.04 0.00 -0.04 1.87 1.87 1wffA4 LYS 22 HB3 -0.00 0.02 -0.20 -0.04 1.79 1.57 1wffA4 LYS 22 HG2 -0.00 -0.03 0.03 -0.04 1.46 1.42 1wffA4 LYS 22 HG3 -0.01 -0.01 -0.23 -0.04 1.46 1.17 1wffA4 LYS 22 HD2 -0.01 0.02 -0.09 -0.04 1.69 1.57 1wffA4 LYS 22 HD3 -0.00 0.01 -0.10 -0.04 1.68 1.55 1wffA4 LYS 22 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 1wffA4 LYS 22 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 1wffA4 LYS 23 H -0.00 0.24 0.14 -0.55 8.42 8.24 1wffA4 LYS 23 HA -0.01 0.14 0.92 -0.75 4.32 4.61 1wffA4 LYS 23 HB2 -0.01 0.01 0.06 -0.04 1.87 1.88 1wffA4 LYS 23 HB3 -0.01 -0.00 -0.11 -0.04 1.79 1.63 1wffA4 LYS 23 HG2 -0.00 -0.07 0.07 -0.04 1.46 1.42 1wffA4 LYS 23 HG3 -0.00 0.18 -0.09 -0.04 1.46 1.51 1wffA4 LYS 23 HD2 -0.00 -0.00 -0.02 -0.04 1.69 1.63 1wffA4 LYS 23 HD3 -0.00 -0.01 -0.03 -0.04 1.68 1.60 1wffA4 LYS 23 HE2 -0.00 -0.01 -0.13 -0.04 2.99 2.81 1wffA4 LYS 23 HE3 0.00 0.01 -0.05 -0.04 2.99 2.91 1wffA4 ILE 24 H -0.02 0.08 0.12 -0.55 8.25 7.88 1wffA4 ILE 24 HA -0.03 0.02 0.34 -0.75 4.18 3.74 1wffA4 ILE 24 HB -0.03 -0.02 0.04 -0.04 1.89 1.84 1wffA4 ILE 24 HG12 -0.03 0.04 0.05 -0.04 1.49 1.51 1wffA4 ILE 24 HG13 -0.02 -0.05 0.13 -0.04 1.21 1.22 1wffA4 ILE 24 HG23 -0.05 -0.01 -0.08 -0.04 0.93 0.75 1wffA4 ILE 24 HD13 -0.02 0.01 0.02 -0.04 0.88 0.84 1wffA4 MET 25 H -0.06 0.17 0.18 -0.55 8.47 8.22 1wffA4 MET 25 HA -0.04 0.11 0.79 -0.75 4.52 4.62 1wffA4 MET 25 HB2 0.00 -0.01 -0.00 -0.04 2.15 2.10 1wffA4 MET 25 HB3 -0.00 0.14 -0.09 -0.04 2.03 2.04 1wffA4 MET 25 HG2 -0.05 -0.08 0.12 -0.04 2.63 2.57 1wffA4 MET 25 HG3 -0.10 0.00 -0.08 -0.04 2.56 2.34 1wffA4 MET 25 HE3 0.02 -0.01 -0.02 -0.04 2.10 2.05 1wffA4 LYS 26 H -0.08 0.21 0.10 -0.55 8.42 8.09 1wffA4 LYS 26 HA -0.32 0.12 0.86 -0.75 4.32 4.23 1wffA4 LYS 26 HB2 -0.09 0.03 0.07 -0.04 1.87 1.85 1wffA4 LYS 26 HB3 -0.10 0.06 0.01 -0.04 1.79 1.72 1wffA4 LYS 26 HG2 -0.14 0.04 0.06 -0.04 1.46 1.38 1wffA4 LYS 26 HG3 -0.10 -0.09 -0.26 -0.04 1.46 0.98 1wffA4 LYS 26 HD2 -0.08 0.10 -0.05 -0.04 1.69 1.63 1wffA4 LYS 26 HD3 -0.09 -0.05 -0.03 -0.04 1.68 1.48 1wffA4 LYS 26 HE2 -0.07 -0.03 -0.07 -0.04 2.99 2.78 1wffA4 LYS 26 HE3 -0.06 -0.02 -0.07 -0.04 2.99 2.80 1wffA4 HIS 27 H -0.32 0.24 0.10 -0.55 8.41 7.89 1wffA4 HIS 27 HA 0.01 -0.15 0.64 -0.75 4.63 4.37 1wffA4 HIS 27 HB2 0.03 0.11 -0.21 -0.04 3.26 3.15 1wffA4 HIS 27 HB3 0.01 0.00 -0.04 -0.04 3.20 3.12 1wffA4 HIS 27 HD2 0.00 -0.01 -0.24 -0.04 6.97 6.68 1wffA4 HIS 27 HE1 0.03 0.00 -0.05 -0.04 7.75 7.69 1wffA4 CYS 28 H 0.13 0.28 0.11 -0.55 8.50 8.48 1wffA4 CYS 28 HA 0.10 0.19 0.19 -0.75 4.58 4.31 1wffA4 CYS 28 HB2 0.16 0.06 0.17 -0.04 2.97 3.32 1wffA4 CYS 28 HB3 0.16 -0.36 0.21 -0.04 2.97 2.94 1wffA4 PHE 29 H 0.13 0.26 0.42 -0.55 8.34 8.60 1wffA4 PHE 29 HA 0.06 0.26 0.80 -0.75 4.62 4.99 1wffA4 PHE 29 HB2 -0.22 0.02 0.12 -0.04 3.15 3.03 1wffA4 PHE 29 HB3 -0.37 -0.06 0.05 -0.04 3.06 2.65 1wffA4 PHE 29 HD2 0.11 0.01 0.00 -0.04 7.28 7.36 1wffA4 PHE 29 HE2 0.06 0.00 -0.01 -0.04 7.38 7.40 1wffA4 PHE 29 HZ 0.04 -0.01 -0.00 -0.04 7.32 7.31 1wffA4 LEU 30 H 0.55 -0.12 0.10 -0.55 8.37 8.36 1wffA4 LEU 30 HA -0.08 0.21 0.51 -0.75 4.35 4.24 1wffA4 LEU 30 HB2 0.04 0.08 0.12 -0.04 1.64 1.84 1wffA4 LEU 30 HB3 0.26 -0.29 0.19 -0.04 1.64 1.77 1wffA4 LEU 30 HG -0.17 0.00 -0.21 -0.04 1.64 1.23 1wffA4 LEU 30 HD13 -0.13 0.03 0.04 -0.04 0.93 0.83 1wffA4 LEU 30 HD23 -0.81 0.02 -0.01 -0.04 0.89 0.05 1wffA4 CYS 31 H 0.25 -0.16 0.03 -0.55 8.50 8.07 1wffA4 CYS 31 HA 0.04 0.28 0.71 -0.75 4.58 4.86 1wffA4 CYS 31 HB2 0.10 0.09 -0.02 -0.04 2.97 3.10 1wffA4 CYS 31 HB3 0.28 0.04 0.03 -0.04 2.97 3.28 1wffA4 GLY 32 H 0.13 -0.27 -0.05 -0.55 8.43 7.69 1wffA4 GLY 32 HA2 0.06 0.45 0.11 -0.51 4.01 4.12 1wffA4 GLY 32 HA3 -0.01 0.27 0.80 -0.51 4.01 4.56 1wffA4 LYS 33 H 0.09 -0.23 0.10 -0.55 8.42 7.82 1wffA4 LYS 33 HA 0.03 0.12 0.38 -0.75 4.32 4.10 1wffA4 LYS 33 HB2 0.02 -0.02 0.12 -0.04 1.87 1.95 1wffA4 LYS 33 HB3 0.05 -0.11 0.10 -0.04 1.79 1.78 1wffA4 LYS 33 HG2 0.02 0.11 -0.24 -0.04 1.46 1.31 1wffA4 LYS 33 HG3 0.01 0.05 0.05 -0.04 1.46 1.52 1wffA4 LYS 33 HD2 -0.02 0.04 0.02 -0.04 1.69 1.68 1wffA4 LYS 33 HD3 -0.02 -0.17 0.04 -0.04 1.68 1.49 1wffA4 LYS 33 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1wffA4 LYS 33 HE3 0.01 0.07 -0.03 -0.04 2.99 3.00 1wffA4 LYS 34 H 0.03 0.12 0.16 -0.55 8.42 8.17 1wffA4 LYS 34 HA 0.09 0.18 0.52 -0.75 4.32 4.35 1wffA4 LYS 34 HB2 0.03 0.01 0.13 -0.04 1.87 2.00 1wffA4 LYS 34 HB3 0.03 0.07 0.15 -0.04 1.79 2.00 1wffA4 LYS 34 HG2 0.01 0.01 0.15 -0.04 1.46 1.59 1wffA4 LYS 34 HG3 0.02 -0.05 0.22 -0.04 1.46 1.60 1wffA4 LYS 34 HD2 0.01 -0.03 0.08 -0.04 1.69 1.71 1wffA4 LYS 34 HD3 0.01 0.01 0.08 -0.04 1.68 1.74 1wffA4 LYS 34 HE2 0.01 -0.00 0.06 -0.04 2.99 3.01 1wffA4 LYS 34 HE3 0.01 -0.00 0.04 -0.04 2.99 3.00 1wffA4 THR 35 H 0.08 0.32 0.35 -0.55 8.28 8.49 1wffA4 THR 35 HA 0.01 0.11 0.65 -0.75 4.39 4.41 1wffA4 THR 35 HB -0.01 0.12 -0.09 -0.04 4.32 4.30 1wffA4 THR 35 HG23 0.06 -0.07 -0.05 -0.04 1.22 1.11 1wffA4 GLY 36 H -0.01 0.19 -0.09 -0.55 8.43 7.98 1wffA4 GLY 36 HA2 -0.03 0.12 0.46 -0.51 4.01 4.06 1wffA4 GLY 36 HA3 -0.02 -0.10 0.36 -0.51 4.01 3.74 1wffA4 LEU 37 H -0.03 0.04 0.11 -0.55 8.37 7.94 1wffA4 LEU 37 HA -0.05 0.14 0.49 -0.75 4.35 4.18 1wffA4 LEU 37 HB2 -0.03 0.01 0.10 -0.04 1.64 1.69 1wffA4 LEU 37 HB3 -0.03 -0.09 0.14 -0.04 1.64 1.61 1wffA4 LEU 37 HG -0.04 0.04 0.02 -0.04 1.64 1.61 1wffA4 LEU 37 HD13 -0.02 0.00 -0.00 -0.04 0.93 0.86 1wffA4 LEU 37 HD23 -0.04 -0.00 -0.27 -0.04 0.89 0.54 1wffA4 ALA 38 H -0.04 -0.02 0.00 -0.55 8.40 7.80 1wffA4 ALA 38 HA -0.10 0.22 0.70 -0.75 4.34 4.40 1wffA4 ALA 38 HB3 -0.04 -0.00 0.07 -0.04 1.41 1.40 1wffA4 THR 39 H -0.09 0.15 0.11 -0.55 8.28 7.90 1wffA4 THR 39 HA 0.00 0.00 0.30 -0.75 4.39 3.94 1wffA4 THR 39 HB -0.01 0.19 -0.03 -0.04 4.32 4.44 1wffA4 THR 39 HG23 0.05 -0.03 0.13 -0.04 1.22 1.33 1wffA4 SER 40 H -0.38 0.09 -0.35 -0.55 8.46 7.27 1wffA4 SER 40 HA -0.07 0.14 0.84 -0.75 4.49 4.64 1wffA4 SER 40 HB2 -0.10 -0.00 -0.08 -0.04 3.95 3.72 1wffA4 SER 40 HB3 -0.11 0.18 -0.52 -0.04 3.93 3.44 1wffA4 PHE 41 H 0.07 0.30 0.18 -0.55 8.34 8.34 1wffA4 PHE 41 HA 0.01 0.15 0.68 -0.75 4.62 4.71 1wffA4 PHE 41 HB2 0.05 0.06 -0.10 -0.04 3.15 3.11 1wffA4 PHE 41 HB3 0.05 0.02 0.08 -0.04 3.06 3.17 1wffA4 PHE 41 HD2 0.01 -0.00 -0.25 -0.04 7.28 6.99 1wffA4 PHE 41 HE2 -0.00 -0.08 -0.07 -0.04 7.38 7.19 1wffA4 PHE 41 HZ 0.00 -0.03 -0.02 -0.04 7.32 7.23 1wffA4 GLU 42 H 0.23 0.22 0.17 -0.55 8.60 8.68 1wffA4 GLU 42 HA 0.05 0.15 0.88 -0.75 4.29 4.61 1wffA4 GLU 42 HB2 0.06 -0.02 -0.00 -0.04 2.09 2.09 1wffA4 GLU 42 HB3 0.05 0.09 -0.07 -0.04 1.99 2.01 1wffA4 GLU 42 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 1wffA4 GLU 42 HG3 -0.02 0.02 -0.03 -0.04 2.34 2.26 1wffA4 CYS 43 H 0.06 0.15 0.10 -0.55 8.50 8.26 1wffA4 CYS 43 HA 0.19 0.26 0.95 -0.75 4.58 5.23 1wffA4 CYS 43 HB2 0.38 0.23 0.01 -0.04 2.97 3.55 1wffA4 CYS 43 HB3 0.22 -0.25 0.11 -0.04 2.97 3.01 1wffA4 ARG 44 H 0.15 0.14 0.16 -0.55 8.46 8.36 1wffA4 ARG 44 HA 0.03 0.18 0.41 -0.75 4.34 4.21 1wffA4 ARG 44 HB2 -0.38 -0.13 0.10 -0.04 1.90 1.46 1wffA4 ARG 44 HB3 -0.58 0.11 0.02 -0.04 1.80 1.30 1wffA4 ARG 44 HG2 0.04 -0.04 0.06 -0.04 1.67 1.68 1wffA4 ARG 44 HG3 -0.22 0.00 0.02 -0.04 1.67 1.44 1wffA4 ARG 44 HD2 -0.17 0.04 0.01 -0.04 3.22 3.06 1wffA4 ARG 44 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.18 1wffA4 CYS 45 H 0.17 -0.07 -0.15 -0.55 8.50 7.90 1wffA4 CYS 45 HA 0.16 0.17 0.38 -0.75 4.58 4.54 1wffA4 CYS 45 HB2 0.13 0.15 -0.05 -0.04 2.97 3.15 1wffA4 CYS 45 HB3 0.20 -0.19 0.03 -0.04 2.97 2.98 1wffA4 GLY 46 H 0.07 -0.16 -0.26 -0.55 8.43 7.53 1wffA4 GLY 46 HA2 -0.02 0.08 0.19 -0.51 4.01 3.75 1wffA4 GLY 46 HA3 -0.03 0.28 0.89 -0.51 4.01 4.64 1wffA4 ASN 47 H -0.06 -0.12 0.07 -0.55 8.53 7.88 1wffA4 ASN 47 HA -0.37 0.25 0.97 -0.75 4.76 4.86 1wffA4 ASN 47 HB2 -0.12 -0.10 0.04 -0.04 2.88 2.65 1wffA4 ASN 47 HB3 -0.68 0.05 -0.06 -0.04 2.79 2.06 1wffA4 ASN 47 HD21 0.19 -0.10 -0.11 -0.04 7.03 6.96 1wffA4 ASN 47 HD22 0.03 0.08 -0.14 -0.04 7.74 7.67 1wffA4 ASN 48 H -0.37 0.23 0.13 -0.55 8.53 7.97 1wffA4 ASN 48 HA -0.20 0.16 0.65 -0.75 4.76 4.62 1wffA4 ASN 48 HB2 -0.16 0.01 0.12 -0.04 2.88 2.80 1wffA4 ASN 48 HB3 -0.15 0.04 0.00 -0.04 2.79 2.64 1wffA4 ASN 48 HD21 -0.02 -0.16 -0.49 -0.04 7.03 6.31 1wffA4 ASN 48 HD22 -0.02 -0.00 -0.05 -0.04 7.74 7.62 1wffA4 PHE 49 H 0.05 0.35 0.19 -0.55 8.34 8.37 1wffA4 PHE 49 HA 0.11 -0.16 0.96 -0.75 4.62 4.78 1wffA4 PHE 49 HB2 0.11 0.10 -0.11 -0.04 3.15 3.21 1wffA4 PHE 49 HB3 0.17 -0.13 -0.06 -0.04 3.06 2.99 1wffA4 PHE 49 HD2 -0.05 -0.22 0.04 -0.04 7.28 7.01 1wffA4 PHE 49 HE2 -0.57 -0.06 -0.08 -0.04 7.38 6.64 1wffA4 PHE 49 HZ -0.08 0.07 -0.08 -0.04 7.32 7.18 1wffA4 CYS 50 H 0.27 -0.02 0.12 -0.55 8.50 8.32 1wffA4 CYS 50 HA 0.14 0.40 0.51 -0.75 4.58 4.87 1wffA4 CYS 50 HB2 -0.01 -0.02 0.19 -0.04 2.97 3.09 1wffA4 CYS 50 HB3 0.04 0.04 0.16 -0.04 2.97 3.16 1wffA4 ALA 51 H 0.09 0.24 0.12 -0.55 8.40 8.30 1wffA4 ALA 51 HA -0.03 0.15 0.32 -0.75 4.34 4.04 1wffA4 ALA 51 HB3 0.14 0.03 0.06 -0.04 1.41 1.60 1wffA4 SER 52 H -0.13 0.03 -0.18 -0.55 8.46 7.63 1wffA4 SER 52 HA -0.10 0.18 0.50 -0.75 4.49 4.32 1wffA4 SER 52 HB2 -0.13 0.01 0.07 -0.04 3.95 3.86 1wffA4 SER 52 HB3 -0.47 -0.05 0.00 -0.04 3.93 3.38 1wffA4 HIS 53 H -0.15 -0.03 -0.43 -0.55 8.41 7.26 1wffA4 HIS 53 HA -0.10 0.23 0.78 -0.75 4.63 4.79 1wffA4 HIS 53 HB2 0.09 -0.24 0.08 -0.04 3.26 3.16 1wffA4 HIS 53 HB3 -0.09 0.12 0.06 -0.04 3.20 3.24 1wffA4 HIS 53 HD2 -0.01 0.22 -0.44 -0.04 6.97 6.69 1wffA4 HIS 53 HE1 0.02 0.04 -0.03 -0.04 7.75 7.74 1wffA4 ARG 54 H -0.35 0.15 -0.58 -0.55 8.46 7.12 1wffA4 ARG 54 HA 0.16 0.02 0.28 -0.75 4.34 4.05 1wffA4 ARG 54 HB2 -0.41 -0.06 -0.06 -0.04 1.90 1.33 1wffA4 ARG 54 HB3 -0.34 0.07 -0.01 -0.04 1.80 1.48 1wffA4 ARG 54 HG2 -1.28 0.03 -0.03 -0.04 1.67 0.34 1wffA4 ARG 54 HG3 -0.54 -0.07 -0.33 -0.04 1.67 0.69 1wffA4 ARG 54 HD2 -1.78 -0.04 -0.05 -0.04 3.22 1.31 1wffA4 ARG 54 HD3 -0.67 0.11 0.09 -0.04 3.22 2.71 1wffA4 TYR 55 H -0.61 0.06 -0.35 -0.55 8.29 6.84 1wffA4 TYR 55 HA -0.06 0.11 0.43 -0.75 4.56 4.29 1wffA4 TYR 55 HB2 -0.11 -0.11 -0.06 -0.04 3.06 2.73 1wffA4 TYR 55 HB3 -0.11 -0.03 0.07 -0.04 2.98 2.88 1wffA4 TYR 55 HD2 -0.07 0.01 -0.02 -0.04 7.15 7.02 1wffA4 TYR 55 HE2 -0.08 0.03 0.02 -0.04 6.85 6.78 1wffA4 ALA 56 H -0.01 0.16 0.15 -0.55 8.40 8.15 1wffA4 ALA 56 HA -0.53 0.16 0.38 -0.75 4.34 3.59 1wffA4 ALA 56 HB3 0.04 0.02 0.14 -0.04 1.41 1.57 1wffA4 GLU 57 H -0.13 0.14 0.04 -0.55 8.60 8.11 1wffA4 GLU 57 HA -0.12 0.06 0.38 -0.75 4.29 3.85 1wffA4 GLU 57 HB2 -0.09 0.09 0.04 -0.04 2.09 2.10 1wffA4 GLU 57 HB3 -0.09 0.01 0.13 -0.04 1.99 2.00 1wffA4 GLU 57 HG2 -0.09 -0.13 0.03 -0.04 2.34 2.12 1wffA4 GLU 57 HG3 -0.06 0.11 -0.16 -0.04 2.34 2.18 1wffA4 ALA 58 H -0.09 -0.05 -0.62 -0.55 8.40 7.09 1wffA4 ALA 58 HA -0.06 0.04 0.31 -0.75 4.34 3.88 1wffA4 ALA 58 HB3 0.05 0.06 -0.01 -0.04 1.41 1.47 1wffA4 HIS 59 H -0.62 0.44 -0.43 -0.55 8.41 7.26 1wffA4 HIS 59 HA -0.30 0.17 0.86 -0.75 4.63 4.60 1wffA4 HIS 59 HB2 -0.80 -0.04 0.12 -0.04 3.26 2.50 1wffA4 HIS 59 HB3 -1.09 -0.05 -0.02 -0.04 3.20 2.00 1wffA4 HIS 59 HD2 0.02 0.02 -0.35 -0.04 6.97 6.62 1wffA4 HIS 59 HE1 0.23 -0.00 -0.28 -0.04 7.75 7.65 1wffA4 GLY 60 H -0.18 0.55 -0.29 -0.55 8.43 7.96 1wffA4 GLY 60 HA2 -0.07 -0.07 0.34 -0.51 4.01 3.70 1wffA4 GLY 60 HA3 -0.02 0.02 0.32 -0.51 4.01 3.82 1wffA4 CYS 61 H -0.10 0.03 -0.31 -0.55 8.50 7.57 1wffA4 CYS 61 HA 0.32 0.12 0.34 -0.75 4.58 4.61 1wffA4 CYS 61 HB2 0.08 -0.06 0.06 -0.04 2.97 3.01 1wffA4 CYS 61 HB3 0.29 -0.06 -0.01 -0.04 2.97 3.15 1wffA4 ASN 62 H 0.19 0.12 0.11 -0.55 8.53 8.41 1wffA4 ASN 62 HA 0.09 0.22 0.84 -0.75 4.76 5.16 1wffA4 ASN 62 HB2 0.06 0.03 0.19 -0.04 2.88 3.11 1wffA4 ASN 62 HB3 0.09 0.12 0.01 -0.04 2.79 2.96 1wffA4 ASN 62 HD21 0.05 0.03 -0.11 -0.04 7.03 6.96 1wffA4 ASN 62 HD22 0.08 0.03 -0.06 -0.04 7.74 7.75 1wffA4 TYR 63 H 0.12 -0.02 -0.21 -0.55 8.29 7.64 1wffA4 TYR 63 HA -0.10 0.30 0.66 -0.75 4.56 4.67 1wffA4 TYR 63 HB2 -0.20 -0.05 -0.09 -0.04 3.06 2.68 1wffA4 TYR 63 HB3 -0.74 -0.13 -0.01 -0.04 2.98 2.06 1wffA4 TYR 63 HD2 -0.31 -0.01 -0.59 -0.04 7.15 6.20 1wffA4 TYR 63 HE2 -0.07 0.01 -0.07 -0.04 6.85 6.68 1wffA4 ASP 64 H 0.10 -0.03 -0.15 -0.55 8.40 7.77 1wffA4 ASP 64 HA 0.16 0.02 0.17 -0.75 4.63 4.23 1wffA4 ASP 64 HB2 0.02 0.00 -0.38 -0.04 2.71 2.31 1wffA4 ASP 64 HB3 -0.03 0.19 0.11 -0.04 2.70 2.93 1wffA4 TYR 65 H 0.26 -0.08 -0.16 -0.55 8.29 7.76 1wffA4 TYR 65 HA 0.37 0.07 0.21 -0.75 4.56 4.46 1wffA4 TYR 65 HB2 0.06 -0.03 0.02 -0.04 3.06 3.07 1wffA4 TYR 65 HB3 0.03 0.06 -0.07 -0.04 2.98 2.95 1wffA4 TYR 65 HD2 -0.06 0.05 -0.00 -0.04 7.15 7.09 1wffA4 TYR 65 HE2 -0.09 -0.01 0.02 -0.04 6.85 6.72 1wffA4 LYS 66 H 0.26 0.15 0.19 -0.55 8.42 8.46 1wffA4 LYS 66 HA 0.11 0.10 0.87 -0.75 4.32 4.64 1wffA4 LYS 66 HB2 0.07 0.16 0.12 -0.04 1.87 2.17 1wffA4 LYS 66 HB3 0.08 -0.00 0.12 -0.04 1.79 1.95 1wffA4 LYS 66 HG2 0.04 0.03 0.02 -0.04 1.46 1.50 1wffA4 LYS 66 HG3 0.05 -0.02 -0.05 -0.04 1.46 1.41 1wffA4 LYS 66 HD2 0.03 -0.01 0.07 -0.04 1.69 1.74 1wffA4 LYS 66 HD3 0.05 -0.02 0.11 -0.04 1.68 1.78 1wffA4 LYS 66 HE2 0.03 0.08 0.05 -0.04 2.99 3.10 1wffA4 LYS 66 HE3 0.02 -0.03 0.08 -0.04 2.99 3.01 1wffA4 SER 67 H 0.07 0.17 0.16 -0.55 8.46 8.31 1wffA4 SER 67 HA 0.04 0.01 0.31 -0.75 4.49 4.11 1wffA4 SER 67 HB2 0.06 0.16 -0.07 -0.04 3.95 4.05 1wffA4 SER 67 HB3 0.04 0.01 0.19 -0.04 3.93 4.13 1wffA4 ALA 68 H 0.08 -0.08 -0.44 -0.55 8.40 7.41 1wffA4 ALA 68 HA 0.05 0.25 0.87 -0.75 4.34 4.75 1wffA4 ALA 68 HB3 0.11 0.02 -0.17 -0.04 1.41 1.33 1wffA4 GLY 69 H 0.06 0.05 -0.09 -0.55 8.43 7.90 1wffA4 GLY 69 HA2 0.01 0.06 0.30 -0.51 4.01 3.87 1wffA4 GLY 69 HA3 -0.02 0.14 0.57 -0.51 4.01 4.19 1wffA4 ARG 70 H 0.03 0.22 0.18 -0.55 8.46 8.34 1wffA4 ARG 70 HA 0.02 0.12 0.85 -0.75 4.34 4.58 1wffA4 ARG 70 HB2 0.10 -0.05 0.05 -0.04 1.90 1.96 1wffA4 ARG 70 HB3 0.10 0.00 -0.13 -0.04 1.80 1.74 1wffA4 ARG 70 HG2 0.12 0.24 -0.03 -0.04 1.67 1.95 1wffA4 ARG 70 HG3 0.07 -0.15 0.07 -0.04 1.67 1.62 1wffA4 ARG 70 HD2 0.06 0.01 -0.81 -0.04 3.22 2.43 1wffA4 ARG 70 HD3 0.11 0.04 -0.20 -0.04 3.22 3.13 1wffA4 ARG 71 H 0.06 0.02 0.15 -0.55 8.46 8.14 1wffA4 ARG 71 HA 0.03 0.24 0.95 -0.75 4.34 4.80 1wffA4 ARG 71 HB2 0.02 -0.01 0.00 -0.04 1.90 1.87 1wffA4 ARG 71 HB3 0.06 -0.08 0.13 -0.04 1.80 1.87 1wffA4 ARG 71 HG2 0.02 0.02 -0.06 -0.04 1.67 1.60 1wffA4 ARG 71 HG3 0.01 0.03 0.01 -0.04 1.67 1.68 1wffA4 ARG 71 HD2 0.01 0.00 -0.02 -0.04 3.22 3.17 1wffA4 ARG 71 HD3 0.03 -0.03 -0.02 -0.04 3.22 3.16 1wffA4 TYR 72 H 0.16 -0.04 0.15 -0.55 8.29 8.01 1wffA4 TYR 72 HA 0.01 0.01 0.36 -0.75 4.56 4.19 1wffA4 TYR 72 HB2 0.01 -0.02 0.14 -0.04 3.06 3.14 1wffA4 TYR 72 HB3 0.02 -0.04 0.02 -0.04 2.98 2.94 1wffA4 TYR 72 HD2 0.02 -0.06 -0.14 -0.04 7.15 6.92 1wffA4 TYR 72 HE2 0.01 -0.04 -0.03 -0.04 6.85 6.76 1wffA4 LEU 73 H -0.69 0.08 0.19 -0.55 8.37 7.40 1wffA4 LEU 73 HA -0.14 0.19 0.84 -0.75 4.35 4.49 1wffA4 LEU 73 HB2 -0.29 -0.05 0.14 -0.04 1.64 1.40 1wffA4 LEU 73 HB3 -0.16 0.02 -0.03 -0.04 1.64 1.43 1wffA4 LEU 73 HG -0.11 0.06 -0.03 -0.04 1.64 1.52 1wffA4 LEU 73 HD13 -0.08 -0.01 -0.00 -0.04 0.93 0.80 1wffA4 LEU 73 HD23 -0.05 0.02 0.01 -0.04 0.89 0.83 1wffA4 GLU 74 H -0.06 0.25 0.14 -0.55 8.60 8.39 1wffA4 GLU 74 HA -0.03 0.15 0.90 -0.75 4.29 4.56 1wffA4 GLU 74 HB2 0.19 0.01 -0.18 -0.04 2.09 2.06 1wffA4 GLU 74 HB3 0.07 0.02 0.00 -0.04 1.99 2.04 1wffA4 GLU 74 HG2 0.08 0.01 -0.17 -0.04 2.34 2.21 1wffA4 GLU 74 HG3 0.04 0.00 -0.53 -0.04 2.34 1.82 1wffA4 GLU 75 H 0.00 0.18 0.05 -0.55 8.60 8.29 1wffA4 GLU 75 HA -0.01 0.15 0.75 -0.75 4.29 4.43 1wffA4 GLU 75 HB2 -0.02 -0.01 0.04 -0.04 2.09 2.06 1wffA4 GLU 75 HB3 0.00 0.01 0.21 -0.04 1.99 2.17 1wffA4 GLU 75 HG2 -0.00 -0.00 -0.11 -0.04 2.34 2.19 1wffA4 GLU 75 HG3 -0.01 0.02 -0.02 -0.04 2.34 2.29 1wffA4 ALA 76 H 0.00 0.37 0.06 -0.55 8.40 8.28 1wffA4 ALA 76 HA 0.00 0.06 0.61 -0.75 4.34 4.26 1wffA4 ALA 76 HB3 0.01 0.02 -0.18 -0.04 1.41 1.22 1wffA4 ASN 77 H -0.00 0.09 0.09 -0.55 8.53 8.16 1wffA4 ASN 77 HA -0.01 0.03 0.42 -0.75 4.76 4.45 1wffA4 ASN 77 HB2 -0.01 -0.05 0.18 -0.04 2.88 2.95 1wffA4 ASN 77 HB3 -0.01 0.13 0.04 -0.04 2.79 2.91 1wffA4 ASN 77 HD21 -0.00 -0.04 0.08 -0.04 7.03 7.02 1wffA4 ASN 77 HD22 -0.00 -0.00 0.02 -0.04 7.74 7.71 1wffA4 PRO 78 HA -0.02 0.09 0.43 -0.51 4.44 4.43 1wffA4 PRO 78 HB2 -0.00 0.08 0.12 -0.04 2.28 2.44 1wffA4 PRO 78 HB3 -0.00 0.02 0.18 -0.04 2.02 2.18 1wffA4 PRO 78 HG2 -0.00 0.01 -0.00 -0.04 2.03 1.99 1wffA4 PRO 78 HG3 -0.00 0.01 0.09 -0.04 2.03 2.09 1wffA4 PRO 78 HD2 -0.01 0.01 0.22 -0.04 3.68 3.86 1wffA4 PRO 78 HD3 -0.00 0.20 0.25 -0.04 3.65 4.05 1wffA4 VAL 79 H -0.02 0.13 0.18 -0.55 8.24 7.98 1wffA4 VAL 79 HA -0.02 0.21 0.90 -0.75 4.13 4.47 1wffA4 VAL 79 HB -0.03 -0.02 0.06 -0.04 2.12 2.09 1wffA4 VAL 79 HG13 -0.05 0.03 -0.12 -0.04 0.97 0.79 1wffA4 VAL 79 HG23 -0.04 0.00 -0.10 -0.04 0.95 0.77 1wffA4 SER 80 H -0.01 0.14 0.11 -0.55 8.46 8.15 1wffA4 SER 80 HA -0.00 0.07 0.54 -0.75 4.49 4.34 1wffA4 SER 80 HB2 -0.00 -0.01 0.11 -0.04 3.95 4.01 1wffA4 SER 80 HB3 -0.00 -0.02 0.21 -0.04 3.93 4.07 1wffA4 GLY 81 H 0.01 0.21 0.30 -0.55 8.43 8.40 1wffA4 GLY 81 HA2 0.01 0.17 0.91 -0.51 4.01 4.59 1wffA4 GLY 81 HA3 0.02 0.03 0.31 -0.51 4.01 3.86 1wffA4 PRO 82 HA 0.01 0.06 0.44 -0.51 4.44 4.44 1wffA4 PRO 82 HB2 0.02 0.05 0.06 -0.04 2.28 2.37 1wffA4 PRO 82 HB3 0.02 0.01 0.13 -0.04 2.02 2.14 1wffA4 PRO 82 HG2 0.03 0.05 0.01 -0.04 2.03 2.08 1wffA4 PRO 82 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 1wffA4 PRO 82 HD2 0.03 0.09 0.21 -0.04 3.68 3.97 1wffA4 PRO 82 HD3 0.02 0.14 0.19 -0.04 3.65 3.97 1wffA4 SER 83 H 0.01 0.22 0.23 -0.55 8.46 8.38 1wffA4 SER 83 HA 0.02 0.13 0.56 -0.75 4.49 4.44 1wffA4 SER 83 HB2 0.01 0.14 -0.29 -0.04 3.95 3.77 1wffA4 SER 83 HB3 0.01 -0.04 -0.08 -0.04 3.93 3.78 1wffA4 SER 84 H 0.01 0.26 0.17 -0.55 8.46 8.36 1wffA4 SER 84 HA 0.01 0.08 0.64 -0.75 4.49 4.46 1wffA4 SER 84 HB2 0.01 0.06 -0.22 -0.04 3.95 3.75 1wffA4 SER 84 HB3 0.01 -0.01 -0.02 -0.04 3.93 3.87 1wffA4 GLY 85 H 0.01 0.16 0.06 -0.55 8.43 8.11 1wffA4 GLY 85 HA2 0.01 0.27 0.80 -0.51 4.01 4.58 1wffA4 GLY 85 HA3 0.01 0.06 0.17 -0.51 4.01 3.73