============================================================================= 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. PHE 14 1.000 -17.796 8.224 6.756 -99.200 -91.000 TYR 18 0.840 -14.210 18.243 -5.939 -99.200 -91.000 TYR 21 0.840 -5.558 7.556 0.107 -99.200 -91.000 HIS 23 0.900 -2.613 7.716 5.746 -99.200 -91.000 TYR 31 0.840 11.668 9.160 2.534 -99.200 -91.000 PHE 38 1.000 4.337 9.127 -0.782 -99.200 -91.000 TRP 44 1.040 13.044 7.088 -1.183 -99.200 -91.000 TRP6 44 1.020 12.590 5.129 0.050 -99.200 -91.000 HIS 55 0.900 -5.769 1.855 0.027 -99.200 -91.000 HIS 58 0.900 6.304 6.087 1.033 -99.200 -91.000 TRP 71 1.040 0.573 -1.147 -5.151 -99.200 -91.000 TRP6 71 1.020 -0.661 0.667 -4.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1weqA17 GLY 1 HA2 0.00 -0.04 0.14 -0.51 4.01 3.60 1weqA17 GLY 1 HA3 0.00 -0.05 0.20 -0.51 4.01 3.65 1weqA17 SER 2 H 0.00 0.15 0.14 -0.55 8.46 8.20 1weqA17 SER 2 HA 0.00 0.20 0.82 -0.75 4.49 4.76 1weqA17 SER 2 HB2 0.00 0.02 0.02 -0.04 3.95 3.96 1weqA17 SER 2 HB3 0.00 0.07 -0.11 -0.04 3.93 3.85 1weqA17 SER 3 H 0.00 0.20 0.15 -0.55 8.46 8.27 1weqA17 SER 3 HA 0.00 0.12 0.98 -0.75 4.49 4.85 1weqA17 SER 3 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.89 1weqA17 SER 3 HB3 0.00 0.01 0.13 -0.04 3.93 4.03 1weqA17 GLY 4 H 0.00 0.09 0.09 -0.55 8.43 8.07 1weqA17 GLY 4 HA2 0.00 0.21 0.74 -0.51 4.01 4.45 1weqA17 GLY 4 HA3 0.00 -0.03 0.34 -0.51 4.01 3.81 1weqA17 SER 5 H 0.00 0.17 0.07 -0.55 8.46 8.15 1weqA17 SER 5 HA 0.00 0.12 0.82 -0.75 4.49 4.68 1weqA17 SER 5 HB2 0.00 0.08 0.03 -0.04 3.95 4.03 1weqA17 SER 5 HB3 0.00 0.04 -0.15 -0.04 3.93 3.78 1weqA17 SER 6 H 0.00 0.12 0.10 -0.55 8.46 8.14 1weqA17 SER 6 HA 0.00 0.06 0.59 -0.75 4.49 4.40 1weqA17 SER 6 HB2 0.00 -0.04 0.09 -0.04 3.95 3.96 1weqA17 SER 6 HB3 0.01 0.12 0.05 -0.04 3.93 4.06 1weqA17 GLY 7 H 0.00 0.02 0.15 -0.55 8.43 8.06 1weqA17 GLY 7 HA2 0.00 0.08 0.34 -0.51 4.01 3.93 1weqA17 GLY 7 HA3 0.00 0.01 0.37 -0.51 4.01 3.88 1weqA17 GLU 8 H 0.00 0.18 0.20 -0.55 8.60 8.43 1weqA17 GLU 8 HA 0.01 0.14 0.68 -0.75 4.29 4.37 1weqA17 GLU 8 HB2 0.01 -0.03 0.15 -0.04 2.09 2.18 1weqA17 GLU 8 HB3 0.01 0.11 -0.14 -0.04 1.99 1.93 1weqA17 GLU 8 HG2 0.01 0.04 -0.28 -0.04 2.34 2.06 1weqA17 GLU 8 HG3 0.01 0.02 -0.05 -0.04 2.34 2.28 1weqA17 LEU 9 H 0.02 0.13 0.15 -0.55 8.37 8.12 1weqA17 LEU 9 HA 0.01 0.15 0.80 -0.75 4.35 4.55 1weqA17 LEU 9 HB2 0.04 0.06 0.03 -0.04 1.64 1.73 1weqA17 LEU 9 HB3 0.03 -0.00 0.03 -0.04 1.64 1.66 1weqA17 LEU 9 HG 0.03 -0.05 0.11 -0.04 1.64 1.68 1weqA17 LEU 9 HD13 0.04 0.02 -0.28 -0.04 0.93 0.67 1weqA17 LEU 9 HD23 0.04 0.00 -0.02 -0.04 0.89 0.88 1weqA17 GLU 10 H 0.00 0.15 0.18 -0.55 8.60 8.38 1weqA17 GLU 10 HA 0.01 0.21 0.92 -0.75 4.29 4.67 1weqA17 GLU 10 HB2 -0.00 0.07 0.04 -0.04 2.09 2.16 1weqA17 GLU 10 HB3 -0.01 -0.03 0.00 -0.04 1.99 1.92 1weqA17 GLU 10 HG2 -0.03 -0.08 0.14 -0.04 2.34 2.33 1weqA17 GLU 10 HG3 -0.02 0.06 -0.06 -0.04 2.34 2.28 1weqA17 PRO 11 HA 0.06 0.05 0.39 -0.51 4.44 4.43 1weqA17 PRO 11 HB2 0.04 0.01 0.04 -0.04 2.28 2.32 1weqA17 PRO 11 HB3 0.04 0.04 0.10 -0.04 2.02 2.15 1weqA17 PRO 11 HG2 0.02 0.05 -0.02 -0.04 2.03 2.04 1weqA17 PRO 11 HG3 0.02 0.06 0.06 -0.04 2.03 2.13 1weqA17 PRO 11 HD2 0.01 0.09 0.21 -0.04 3.68 3.95 1weqA17 PRO 11 HD3 0.02 0.21 0.20 -0.04 3.65 4.03 1weqA17 GLY 12 H 0.07 0.11 0.12 -0.55 8.43 8.18 1weqA17 GLY 12 HA2 0.08 0.01 0.35 -0.51 4.01 3.94 1weqA17 GLY 12 HA3 0.04 0.05 0.35 -0.51 4.01 3.94 1weqA17 ALA 13 H 0.12 0.03 -0.43 -0.55 8.40 7.58 1weqA17 ALA 13 HA -0.04 0.20 0.84 -0.75 4.34 4.58 1weqA17 ALA 13 HB3 -0.10 0.06 0.08 -0.04 1.41 1.41 1weqA17 PHE 14 H 0.13 0.20 -0.33 -0.55 8.34 7.78 1weqA17 PHE 14 HA 0.00 0.13 0.82 -0.75 4.62 4.82 1weqA17 PHE 14 HB2 0.01 -0.10 -0.03 -0.04 3.15 2.98 1weqA17 PHE 14 HB3 0.01 0.11 -0.03 -0.04 3.06 3.11 1weqA17 PHE 14 HD2 0.00 -0.09 -0.08 -0.04 7.28 7.07 1weqA17 PHE 14 HE2 0.00 -0.02 -0.02 -0.04 7.38 7.30 1weqA17 PHE 14 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.25 1weqA17 SER 15 H 0.16 0.08 0.10 -0.55 8.46 8.25 1weqA17 SER 15 HA 0.05 0.01 0.31 -0.75 4.49 4.11 1weqA17 SER 15 HB2 0.05 -0.02 0.14 -0.04 3.95 4.08 1weqA17 SER 15 HB3 0.08 0.06 0.04 -0.04 3.93 4.07 1weqA17 GLU 16 H 0.04 0.03 0.14 -0.55 8.60 8.27 1weqA17 GLU 16 HA 0.07 0.15 0.50 -0.75 4.29 4.26 1weqA17 GLU 16 HB2 0.09 -0.09 0.18 -0.04 2.09 2.23 1weqA17 GLU 16 HB3 0.05 0.05 0.14 -0.04 1.99 2.20 1weqA17 GLU 16 HG2 0.09 0.04 -0.39 -0.04 2.34 2.04 1weqA17 GLU 16 HG3 0.14 0.00 -0.01 -0.04 2.34 2.43 1weqA17 LEU 17 H 0.09 0.09 0.19 -0.55 8.37 8.20 1weqA17 LEU 17 HA 0.08 0.22 0.67 -0.75 4.35 4.56 1weqA17 LEU 17 HB2 0.09 -0.00 0.14 -0.04 1.64 1.83 1weqA17 LEU 17 HB3 0.07 0.04 0.01 -0.04 1.64 1.71 1weqA17 LEU 17 HG 0.08 -0.01 -0.03 -0.04 1.64 1.64 1weqA17 LEU 17 HD13 0.19 0.01 0.01 -0.04 0.93 1.09 1weqA17 LEU 17 HD23 0.03 0.01 -0.04 -0.04 0.89 0.85 1weqA17 TYR 18 H 0.17 -0.01 0.06 -0.55 8.29 7.96 1weqA17 TYR 18 HA 0.02 0.00 0.29 -0.75 4.56 4.11 1weqA17 TYR 18 HB2 0.02 -0.04 -0.33 -0.04 3.06 2.66 1weqA17 TYR 18 HB3 0.02 0.16 0.09 -0.04 2.98 3.20 1weqA17 TYR 18 HD2 0.01 -0.01 0.04 -0.04 7.15 7.16 1weqA17 TYR 18 HE2 0.01 -0.01 0.01 -0.04 6.85 6.83 1weqA17 GLN 19 H 0.06 0.05 -0.41 -0.55 8.47 7.63 1weqA17 GLN 19 HA -0.06 0.10 0.54 -0.75 4.36 4.19 1weqA17 GLN 19 HB2 -0.00 -0.06 0.07 -0.04 2.15 2.12 1weqA17 GLN 19 HB3 0.02 0.15 -0.25 -0.04 2.02 1.90 1weqA17 GLN 19 HG2 0.05 0.14 -0.19 -0.04 2.40 2.36 1weqA17 GLN 19 HG3 0.03 -0.03 -0.46 -0.04 2.39 1.89 1weqA17 GLN 19 HE21 -0.00 -0.04 -0.07 -0.04 6.97 6.81 1weqA17 GLN 19 HE22 -0.01 -0.03 -0.03 -0.04 7.69 7.57 1weqA17 ARG 20 H -0.01 0.13 0.09 -0.55 8.46 8.11 1weqA17 ARG 20 HA 0.04 0.05 0.44 -0.75 4.34 4.11 1weqA17 ARG 20 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1weqA17 ARG 20 HB3 0.00 -0.01 0.03 -0.04 1.80 1.79 1weqA17 ARG 20 HG2 0.01 0.05 -0.20 -0.04 1.67 1.49 1weqA17 ARG 20 HG3 0.02 0.02 0.01 -0.04 1.67 1.67 1weqA17 ARG 20 HD2 -0.01 -0.03 -0.00 -0.04 3.22 3.14 1weqA17 ARG 20 HD3 -0.01 -0.01 -0.04 -0.04 3.22 3.11 1weqA17 TYR 21 H 0.15 0.16 0.17 -0.55 8.29 8.22 1weqA17 TYR 21 HA 0.01 0.05 0.56 -0.75 4.56 4.43 1weqA17 TYR 21 HB2 -0.00 -0.03 0.14 -0.04 3.06 3.12 1weqA17 TYR 21 HB3 0.01 0.04 0.13 -0.04 2.98 3.11 1weqA17 TYR 21 HD2 -0.00 -0.06 -0.31 -0.04 7.15 6.73 1weqA17 TYR 21 HE2 -0.01 0.01 0.04 -0.04 6.85 6.84 1weqA17 ARG 22 H -0.25 0.22 0.06 -0.55 8.46 7.94 1weqA17 ARG 22 HA 0.02 0.12 0.76 -0.75 4.34 4.49 1weqA17 ARG 22 HB2 0.08 0.01 0.03 -0.04 1.90 1.99 1weqA17 ARG 22 HB3 -0.02 0.04 -0.18 -0.04 1.80 1.60 1weqA17 ARG 22 HG2 -0.02 0.14 -0.03 -0.04 1.67 1.72 1weqA17 ARG 22 HG3 -0.03 -0.03 0.21 -0.04 1.67 1.78 1weqA17 ARG 22 HD2 0.07 -0.01 0.07 -0.04 3.22 3.30 1weqA17 ARG 22 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 1weqA17 HIS 23 H 0.18 0.26 -0.07 -0.55 8.41 8.24 1weqA17 HIS 23 HA 0.04 0.03 0.68 -0.75 4.63 4.62 1weqA17 HIS 23 HB2 -0.46 -0.01 -0.28 -0.04 3.26 2.48 1weqA17 HIS 23 HB3 -0.01 -0.03 0.05 -0.04 3.20 3.16 1weqA17 HIS 23 HD2 -0.08 0.03 0.05 -0.04 6.97 6.91 1weqA17 HIS 23 HE1 0.05 0.02 -0.03 -0.04 7.75 7.74 1weqA17 CYS 24 H 0.00 0.07 0.02 -0.55 8.50 8.04 1weqA17 CYS 24 HA 0.20 -0.07 0.58 -0.75 4.58 4.54 1weqA17 CYS 24 HB2 0.24 0.03 0.11 -0.04 2.97 3.30 1weqA17 CYS 24 HB3 0.05 0.06 0.15 -0.04 2.97 3.18 1weqA17 ASP 25 H 0.24 0.10 0.17 -0.55 8.40 8.37 1weqA17 ASP 25 HA 0.26 0.26 0.88 -0.75 4.63 5.29 1weqA17 ASP 25 HB2 0.51 0.14 0.03 -0.04 2.71 3.35 1weqA17 ASP 25 HB3 0.55 -0.16 0.14 -0.04 2.70 3.20 1weqA17 ALA 26 H 0.15 0.04 -0.25 -0.55 8.40 7.80 1weqA17 ALA 26 HA 0.12 0.16 0.66 -0.75 4.34 4.53 1weqA17 ALA 26 HB3 0.05 0.01 -0.20 -0.04 1.41 1.23 1weqA17 PRO 27 HA 0.07 0.09 0.43 -0.51 4.44 4.52 1weqA17 PRO 27 HB2 0.05 0.03 0.01 -0.04 2.28 2.33 1weqA17 PRO 27 HB3 0.06 0.02 0.10 -0.04 2.02 2.16 1weqA17 PRO 27 HG2 0.05 0.05 0.20 -0.04 2.03 2.29 1weqA17 PRO 27 HG3 0.07 0.06 0.07 -0.04 2.03 2.19 1weqA17 PRO 27 HD2 0.06 0.16 0.24 -0.04 3.68 4.09 1weqA17 PRO 27 HD3 0.11 0.12 0.19 -0.04 3.65 4.03 1weqA17 ILE 28 H 0.05 0.32 0.10 -0.55 8.25 8.17 1weqA17 ILE 28 HA 0.04 0.18 0.89 -0.75 4.18 4.53 1weqA17 ILE 28 HB 0.04 0.00 0.06 -0.04 1.89 1.95 1weqA17 ILE 28 HG12 0.04 -0.10 -0.37 -0.04 1.49 1.01 1weqA17 ILE 28 HG13 0.03 -0.02 -0.06 -0.04 1.21 1.12 1weqA17 ILE 28 HG23 0.03 -0.02 -0.08 -0.04 0.93 0.82 1weqA17 ILE 28 HD13 0.03 0.06 -0.02 -0.04 0.88 0.91 1weqA17 CYS 29 H 0.03 0.23 0.12 -0.55 8.50 8.32 1weqA17 CYS 29 HA 0.04 0.05 0.94 -0.75 4.58 4.86 1weqA17 CYS 29 HB2 0.02 0.07 -0.05 -0.04 2.97 2.96 1weqA17 CYS 29 HB3 -0.03 0.09 -0.06 -0.04 2.97 2.93 1weqA17 LEU 30 H 0.07 -0.08 0.15 -0.55 8.37 7.97 1weqA17 LEU 30 HA 0.03 0.30 0.87 -0.75 4.35 4.80 1weqA17 LEU 30 HB2 0.48 -0.12 0.01 -0.04 1.64 1.97 1weqA17 LEU 30 HB3 0.21 0.03 -0.01 -0.04 1.64 1.83 1weqA17 LEU 30 HG 0.10 -0.02 -0.48 -0.04 1.64 1.20 1weqA17 LEU 30 HD13 0.12 -0.01 -0.16 -0.04 0.93 0.84 1weqA17 LEU 30 HD23 0.07 0.03 -0.10 -0.04 0.89 0.85 1weqA17 TYR 31 H -0.07 -0.09 0.13 -0.55 8.29 7.70 1weqA17 TYR 31 HA -0.97 0.03 0.41 -0.75 4.56 3.27 1weqA17 TYR 31 HB2 -1.25 -0.03 0.17 -0.04 3.06 1.91 1weqA17 TYR 31 HB3 -0.70 -0.03 0.17 -0.04 2.98 2.38 1weqA17 TYR 31 HD2 -1.23 0.01 0.05 -0.04 7.15 5.93 1weqA17 TYR 31 HE2 -0.50 0.04 -0.02 -0.04 6.85 6.33 1weqA17 GLU 32 H -0.50 0.12 0.24 -0.55 8.60 7.91 1weqA17 GLU 32 HA -0.25 0.13 0.30 -0.75 4.29 3.71 1weqA17 GLU 32 HB2 -0.30 0.02 0.17 -0.04 2.09 1.94 1weqA17 GLU 32 HB3 -0.50 -0.09 0.08 -0.04 1.99 1.44 1weqA17 GLU 32 HG2 -0.19 -0.01 0.01 -0.04 2.34 2.11 1weqA17 GLU 32 HG3 -0.24 0.02 -0.15 -0.04 2.34 1.93 1weqA17 GLN 33 H -1.06 -0.06 -0.42 -0.55 8.47 6.38 1weqA17 GLN 33 HA -0.29 0.06 0.38 -0.75 4.36 3.75 1weqA17 GLN 33 HB2 -0.80 -0.03 0.06 -0.04 2.15 1.34 1weqA17 GLN 33 HB3 -0.18 -0.00 0.03 -0.04 2.02 1.83 1weqA17 GLN 33 HG2 -0.07 0.01 -0.04 -0.04 2.40 2.25 1weqA17 GLN 33 HG3 -0.13 -0.06 -0.05 -0.04 2.39 2.11 1weqA17 GLN 33 HE21 -0.10 -0.00 -0.03 -0.04 6.97 6.80 1weqA17 GLN 33 HE22 -0.13 0.02 -0.02 -0.04 7.69 7.52 1weqA17 GLY 34 H -0.21 0.02 -0.09 -0.55 8.43 7.59 1weqA17 GLY 34 HA2 -0.12 -0.09 0.35 -0.51 4.01 3.64 1weqA17 GLY 34 HA3 -0.10 0.19 0.58 -0.51 4.01 4.16 1weqA17 ARG 35 H -0.10 0.30 -0.65 -0.55 8.46 7.47 1weqA17 ARG 35 HA -0.09 0.12 0.32 -0.75 4.34 3.93 1weqA17 ARG 35 HB2 -0.07 -0.00 0.13 -0.04 1.90 1.92 1weqA17 ARG 35 HB3 -0.07 0.12 0.08 -0.04 1.80 1.88 1weqA17 ARG 35 HG2 -0.08 -0.14 -0.25 -0.04 1.67 1.16 1weqA17 ARG 35 HG3 -0.06 0.00 -0.25 -0.04 1.67 1.33 1weqA17 ARG 35 HD2 -0.07 0.07 -0.02 -0.04 3.22 3.16 1weqA17 ARG 35 HD3 -0.05 -0.03 -0.07 -0.04 3.22 3.03 1weqA17 ASP 36 H -0.08 0.19 0.08 -0.55 8.40 8.04 1weqA17 ASP 36 HA -0.08 0.08 0.42 -0.75 4.63 4.29 1weqA17 ASP 36 HB2 0.28 -0.00 0.05 -0.04 2.71 2.99 1weqA17 ASP 36 HB3 0.06 -0.10 -0.10 -0.04 2.70 2.51 1weqA17 SER 37 H -0.27 0.39 -1.05 -0.55 8.46 6.99 1weqA17 SER 37 HA -0.02 0.16 0.73 -0.75 4.49 4.61 1weqA17 SER 37 HB2 -0.04 -0.06 -0.11 -0.04 3.95 3.69 1weqA17 SER 37 HB3 0.05 -0.06 0.00 -0.04 3.93 3.88 1weqA17 PHE 38 H 0.23 0.25 0.14 -0.55 8.34 8.40 1weqA17 PHE 38 HA 0.01 0.18 0.87 -0.75 4.62 4.92 1weqA17 PHE 38 HB2 -0.02 0.03 -0.04 -0.04 3.15 3.08 1weqA17 PHE 38 HB3 0.00 0.08 0.06 -0.04 3.06 3.17 1weqA17 PHE 38 HD2 -0.10 0.04 -0.44 -0.04 7.28 6.74 1weqA17 PHE 38 HE2 -0.67 -0.04 -0.31 -0.04 7.38 6.32 1weqA17 PHE 38 HZ -0.35 -0.03 -0.25 -0.04 7.32 6.65 1weqA17 GLU 39 H 0.20 0.72 0.26 -0.55 8.60 9.23 1weqA17 GLU 39 HA 0.09 0.20 0.88 -0.75 4.29 4.70 1weqA17 GLU 39 HB2 0.08 -0.08 0.12 -0.04 2.09 2.17 1weqA17 GLU 39 HB3 0.10 0.00 -0.03 -0.04 1.99 2.02 1weqA17 GLU 39 HG2 0.17 0.08 -0.27 -0.04 2.34 2.28 1weqA17 GLU 39 HG3 0.08 -0.05 -0.55 -0.04 2.34 1.77 1weqA17 ASP 40 H 0.05 0.13 0.14 -0.55 8.40 8.17 1weqA17 ASP 40 HA 0.03 0.10 0.39 -0.75 4.63 4.40 1weqA17 ASP 40 HB2 0.03 -0.01 0.16 -0.04 2.71 2.85 1weqA17 ASP 40 HB3 0.03 -0.00 0.05 -0.04 2.70 2.74 1weqA17 GLU 41 H 0.04 0.09 -0.14 -0.55 8.60 8.05 1weqA17 GLU 41 HA 0.01 0.19 0.61 -0.75 4.29 4.35 1weqA17 GLU 41 HB2 0.01 -0.06 -0.06 -0.04 2.09 1.94 1weqA17 GLU 41 HB3 -0.00 -0.01 -0.04 -0.04 1.99 1.90 1weqA17 GLU 41 HG2 -0.00 0.03 0.05 -0.04 2.34 2.38 1weqA17 GLU 41 HG3 0.01 0.18 -0.44 -0.04 2.34 2.05 1weqA17 GLY 42 H -0.02 0.23 0.05 -0.55 8.43 8.14 1weqA17 GLY 42 HA2 -0.07 0.07 0.30 -0.51 4.01 3.80 1weqA17 GLY 42 HA3 -0.04 0.20 0.84 -0.51 4.01 4.50 1weqA17 ARG 43 H -0.28 0.21 0.13 -0.55 8.46 7.97 1weqA17 ARG 43 HA -0.28 0.13 0.41 -0.75 4.34 3.84 1weqA17 ARG 43 HB2 -0.83 -0.08 0.09 -0.04 1.90 1.04 1weqA17 ARG 43 HB3 -0.47 0.11 0.15 -0.04 1.80 1.55 1weqA17 ARG 43 HG2 -0.93 -0.11 0.12 -0.04 1.67 0.70 1weqA17 ARG 43 HG3 -2.95 -0.00 -0.05 -0.04 1.67 -1.37 1weqA17 ARG 43 HD2 -0.52 0.03 0.02 -0.04 3.22 2.71 1weqA17 ARG 43 HD3 -0.63 0.03 0.02 -0.04 3.22 2.60 1weqA17 TRP 44 H -0.41 0.09 -0.46 -0.55 7.97 6.63 1weqA17 TRP 44 HA 0.01 0.02 0.61 -0.75 4.62 4.51 1weqA17 TRP 44 HB2 -0.22 0.02 0.09 -0.04 3.23 3.08 1weqA17 TRP 44 HB3 -0.52 0.10 0.18 -0.04 3.23 2.94 1weqA17 TRP 44 HD1 -0.12 0.06 0.00 -0.04 7.22 7.12 1weqA17 TRP 44 HE1 0.02 0.06 0.00 -0.04 10.20 10.25 1weqA17 TRP 44 HE3 -0.24 0.04 0.01 -0.04 7.59 7.36 1weqA17 TRP 44 HZ2 0.05 0.09 -0.04 -0.04 7.44 7.49 1weqA17 TRP 44 HZ3 -0.11 -0.12 0.04 -0.04 7.13 6.90 1weqA17 TRP 44 HH2 0.00 0.06 -0.10 -0.04 7.19 7.11 1weqA17 ARG 45 H 0.07 0.35 -0.61 -0.55 8.46 7.71 1weqA17 ARG 45 HA 0.14 0.17 0.81 -0.75 4.34 4.70 1weqA17 ARG 45 HB2 -0.00 0.12 -0.10 -0.04 1.90 1.88 1weqA17 ARG 45 HB3 0.02 -0.10 -0.12 -0.04 1.80 1.56 1weqA17 ARG 45 HG2 -0.03 -0.02 0.08 -0.04 1.67 1.66 1weqA17 ARG 45 HG3 -0.03 0.00 -0.15 -0.04 1.67 1.45 1weqA17 ARG 45 HD2 -0.03 -0.26 -0.02 -0.04 3.22 2.87 1weqA17 ARG 45 HD3 -0.04 0.01 -0.06 -0.04 3.22 3.09 1weqA17 LEU 46 H -0.09 0.19 0.01 -0.55 8.37 7.94 1weqA17 LEU 46 HA -0.96 -0.00 0.15 -0.75 4.35 2.78 1weqA17 LEU 46 HB2 -1.58 -0.03 -0.06 -0.04 1.64 -0.08 1weqA17 LEU 46 HB3 -0.42 0.03 0.07 -0.04 1.64 1.27 1weqA17 LEU 46 HG -0.99 -0.08 -0.27 -0.04 1.64 0.26 1weqA17 LEU 46 HD13 -0.39 0.03 -0.12 -0.04 0.93 0.41 1weqA17 LEU 46 HD23 -0.18 0.04 -0.38 -0.04 0.89 0.33 1weqA17 ILE 47 H -0.28 0.64 0.32 -0.55 8.25 8.38 1weqA17 ILE 47 HA -0.04 0.13 0.80 -0.75 4.18 4.32 1weqA17 ILE 47 HB -0.25 0.06 0.08 -0.04 1.89 1.74 1weqA17 ILE 47 HG12 -0.03 0.01 -0.11 -0.04 1.49 1.33 1weqA17 ILE 47 HG13 -0.09 0.23 -0.08 -0.04 1.21 1.22 1weqA17 ILE 47 HG23 0.22 0.02 -0.20 -0.04 0.93 0.94 1weqA17 ILE 47 HD13 -0.06 -0.03 -0.08 -0.04 0.88 0.67 1weqA17 LEU 48 H 0.07 0.20 0.16 -0.55 8.37 8.26 1weqA17 LEU 48 HA 0.25 0.23 0.89 -0.75 4.35 4.97 1weqA17 LEU 48 HB2 0.06 -0.01 0.16 -0.04 1.64 1.80 1weqA17 LEU 48 HB3 0.07 0.03 0.02 -0.04 1.64 1.72 1weqA17 LEU 48 HG -0.00 -0.06 -0.18 -0.04 1.64 1.36 1weqA17 LEU 48 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1weqA17 LEU 48 HD23 0.10 0.06 -0.04 -0.04 0.89 0.97 1weqA17 CYS 49 H 0.27 0.23 0.13 -0.55 8.50 8.58 1weqA17 CYS 49 HA -0.21 0.40 0.44 -0.75 4.58 4.46 1weqA17 CYS 49 HB2 -0.38 0.05 0.22 -0.04 2.97 2.82 1weqA17 CYS 49 HB3 -0.12 -0.27 0.23 -0.04 2.97 2.78 1weqA17 ALA 50 H -0.17 0.06 0.28 -0.55 8.40 8.02 1weqA17 ALA 50 HA -0.02 0.33 0.87 -0.75 4.34 4.77 1weqA17 ALA 50 HB3 -0.03 0.03 0.03 -0.04 1.41 1.39 1weqA17 THR 51 H -0.13 -0.00 0.14 -0.55 8.28 7.74 1weqA17 THR 51 HA -0.06 0.13 0.35 -0.75 4.39 4.06 1weqA17 THR 51 HB -0.13 -0.19 0.13 -0.04 4.32 4.09 1weqA17 THR 51 HG23 -0.07 0.05 -0.08 -0.04 1.22 1.08 1weqA17 CYS 52 H -0.11 -0.25 -0.22 -0.55 8.50 7.37 1weqA17 CYS 52 HA -0.04 0.33 0.88 -0.75 4.58 4.99 1weqA17 CYS 52 HB2 -0.04 0.10 -0.03 -0.04 2.97 2.97 1weqA17 CYS 52 HB3 -0.06 0.03 -0.08 -0.04 2.97 2.82 1weqA17 GLY 53 H -0.09 -0.28 -0.13 -0.55 8.43 7.38 1weqA17 GLY 53 HA2 -0.02 0.12 0.17 -0.51 4.01 3.78 1weqA17 GLY 53 HA3 -0.02 0.25 0.43 -0.51 4.01 4.16 1weqA17 SER 54 H -0.07 -0.24 0.09 -0.55 8.46 7.69 1weqA17 SER 54 HA -0.13 0.29 0.94 -0.75 4.49 4.84 1weqA17 SER 54 HB2 -0.23 0.04 0.01 -0.04 3.95 3.73 1weqA17 SER 54 HB3 -0.08 0.09 -0.10 -0.04 3.93 3.80 1weqA17 HIS 55 H -0.03 -0.23 0.20 -0.55 8.41 7.80 1weqA17 HIS 55 HA -0.76 0.21 0.59 -0.75 4.63 3.91 1weqA17 HIS 55 HB2 -0.02 -0.19 0.18 -0.04 3.26 3.19 1weqA17 HIS 55 HB3 0.38 0.08 0.07 -0.04 3.20 3.69 1weqA17 HIS 55 HD2 -0.12 -0.09 0.05 -0.04 6.97 6.76 1weqA17 HIS 55 HE1 0.10 0.10 0.05 -0.04 7.75 7.95 1weqA17 GLY 56 H 0.46 0.24 0.11 -0.55 8.43 8.69 1weqA17 GLY 56 HA2 0.20 0.32 0.64 -0.51 4.01 4.66 1weqA17 GLY 56 HA3 0.25 0.11 0.20 -0.51 4.01 4.06 1weqA17 THR 57 H -0.22 0.62 0.21 -0.55 8.28 8.34 1weqA17 THR 57 HA 0.07 0.08 0.59 -0.75 4.39 4.37 1weqA17 THR 57 HB -0.00 -0.11 -0.26 -0.04 4.32 3.90 1weqA17 THR 57 HG23 -0.64 0.04 -0.17 -0.04 1.22 0.42 1weqA17 HIS 58 H 0.26 0.06 0.09 -0.55 8.41 8.27 1weqA17 HIS 58 HA 0.27 0.24 0.29 -0.75 4.63 4.67 1weqA17 HIS 58 HB2 0.17 -0.16 0.04 -0.04 3.26 3.27 1weqA17 HIS 58 HB3 0.29 -0.01 0.17 -0.04 3.20 3.61 1weqA17 HIS 58 HD2 -0.11 0.01 -0.04 -0.04 6.97 6.78 1weqA17 HIS 58 HE1 -0.13 0.35 0.06 -0.04 7.75 7.99 1weqA17 ARG 59 H 0.09 0.36 0.34 -0.55 8.46 8.70 1weqA17 ARG 59 HA -0.15 0.18 0.53 -0.75 4.34 4.14 1weqA17 ARG 59 HB2 -0.08 0.11 0.26 -0.04 1.90 2.14 1weqA17 ARG 59 HB3 -0.17 -0.21 0.33 -0.04 1.80 1.71 1weqA17 ARG 59 HG2 -0.08 0.04 -0.03 -0.04 1.67 1.56 1weqA17 ARG 59 HG3 -0.08 0.03 -0.03 -0.04 1.67 1.54 1weqA17 ARG 59 HD2 -0.10 -0.06 -0.57 -0.04 3.22 2.45 1weqA17 ARG 59 HD3 -0.07 0.20 -0.27 -0.04 3.22 3.04 1weqA17 ASP 60 H -0.19 0.19 0.13 -0.55 8.40 7.98 1weqA17 ASP 60 HA -0.10 0.16 0.33 -0.75 4.63 4.28 1weqA17 ASP 60 HB2 -0.10 0.07 -0.04 -0.04 2.71 2.61 1weqA17 ASP 60 HB3 -0.26 0.05 0.07 -0.04 2.70 2.52 1weqA17 CYS 61 H 0.08 -0.03 -0.35 -0.55 8.50 7.65 1weqA17 CYS 61 HA 0.08 0.15 0.44 -0.75 4.58 4.49 1weqA17 CYS 61 HB2 0.13 -0.15 0.13 -0.04 2.97 3.04 1weqA17 CYS 61 HB3 0.19 0.01 -0.05 -0.04 2.97 3.08 1weqA17 SER 62 H -0.09 0.28 -0.63 -0.55 8.46 7.47 1weqA17 SER 62 HA -0.03 0.04 0.57 -0.75 4.49 4.32 1weqA17 SER 62 HB2 -0.56 -0.08 0.01 -0.04 3.95 3.29 1weqA17 SER 62 HB3 -0.45 0.15 0.09 -0.04 3.93 3.68 1weqA17 SER 63 H -0.00 0.39 -0.85 -0.55 8.46 7.45 1weqA17 SER 63 HA -0.00 0.05 0.34 -0.75 4.49 4.12 1weqA17 SER 63 HB2 0.03 -0.02 -0.01 -0.04 3.95 3.91 1weqA17 SER 63 HB3 0.04 0.02 0.11 -0.04 3.93 4.07 1weqA17 LEU 64 H -0.04 0.10 -0.36 -0.55 8.37 7.52 1weqA17 LEU 64 HA 0.04 0.15 0.71 -0.75 4.35 4.49 1weqA17 LEU 64 HB2 -0.06 -0.01 -0.13 -0.04 1.64 1.41 1weqA17 LEU 64 HB3 0.01 -0.11 0.10 -0.04 1.64 1.60 1weqA17 LEU 64 HG -0.12 0.13 -0.13 -0.04 1.64 1.47 1weqA17 LEU 64 HD13 -0.20 -0.01 -0.02 -0.04 0.93 0.66 1weqA17 LEU 64 HD23 0.27 -0.02 0.02 -0.04 0.89 1.11 1weqA17 ARG 65 H 0.02 0.10 0.17 -0.55 8.46 8.20 1weqA17 ARG 65 HA -0.02 0.28 0.85 -0.75 4.34 4.70 1weqA17 ARG 65 HB2 0.01 -0.05 0.17 -0.04 1.90 1.99 1weqA17 ARG 65 HB3 -0.00 -0.09 0.12 -0.04 1.80 1.79 1weqA17 ARG 65 HG2 -0.00 0.06 0.03 -0.04 1.67 1.71 1weqA17 ARG 65 HG3 0.01 0.07 -0.10 -0.04 1.67 1.61 1weqA17 ARG 65 HD2 0.01 0.01 0.03 -0.04 3.22 3.23 1weqA17 ARG 65 HD3 0.01 -0.05 0.03 -0.04 3.22 3.17 1weqA17 PRO 66 HA -0.05 0.10 0.36 -0.51 4.44 4.33 1weqA17 PRO 66 HB2 -0.03 0.05 0.05 -0.04 2.28 2.30 1weqA17 PRO 66 HB3 -0.05 0.01 0.10 -0.04 2.02 2.04 1weqA17 PRO 66 HG2 -0.02 0.04 0.00 -0.04 2.03 2.01 1weqA17 PRO 66 HG3 -0.03 0.06 0.06 -0.04 2.03 2.08 1weqA17 PRO 66 HD2 -0.01 0.08 0.22 -0.04 3.68 3.92 1weqA17 PRO 66 HD3 -0.03 0.20 0.19 -0.04 3.65 3.97 1weqA17 ASN 67 H -0.01 -0.12 -0.62 -0.55 8.53 7.23 1weqA17 ASN 67 HA -0.01 0.23 0.82 -0.75 4.76 5.05 1weqA17 ASN 67 HB2 0.00 0.01 -0.07 -0.04 2.88 2.78 1weqA17 ASN 67 HB3 -0.01 0.03 -0.03 -0.04 2.79 2.75 1weqA17 ASN 67 HD21 -0.00 0.03 0.01 -0.04 7.03 7.03 1weqA17 ASN 67 HD22 -0.01 0.03 -0.06 -0.04 7.74 7.67 1weqA17 SER 68 H 0.01 -0.13 -0.08 -0.55 8.46 7.71 1weqA17 SER 68 HA 0.03 -0.05 0.38 -0.75 4.49 4.09 1weqA17 SER 68 HB2 0.04 -0.07 0.17 -0.04 3.95 4.04 1weqA17 SER 68 HB3 0.04 0.09 0.12 -0.04 3.93 4.13 1weqA17 LYS 69 H 0.03 0.01 0.24 -0.55 8.42 8.14 1weqA17 LYS 69 HA 0.02 0.20 0.73 -0.75 4.32 4.52 1weqA17 LYS 69 HB2 0.01 0.08 0.12 -0.04 1.87 2.03 1weqA17 LYS 69 HB3 0.02 -0.07 0.11 -0.04 1.79 1.81 1weqA17 LYS 69 HG2 0.02 -0.01 -0.07 -0.04 1.46 1.35 1weqA17 LYS 69 HG3 0.01 0.03 0.06 -0.04 1.46 1.52 1weqA17 LYS 69 HD2 0.01 -0.03 0.00 -0.04 1.69 1.63 1weqA17 LYS 69 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.63 1weqA17 LYS 69 HE2 0.00 0.05 0.02 -0.04 2.99 3.03 1weqA17 LYS 69 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 1weqA17 LYS 70 H 0.05 0.01 0.14 -0.55 8.42 8.06 1weqA17 LYS 70 HA 0.09 0.26 0.91 -0.75 4.32 4.82 1weqA17 LYS 70 HB2 0.02 -0.02 -0.00 -0.04 1.87 1.83 1weqA17 LYS 70 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 1weqA17 LYS 70 HG2 0.02 -0.06 0.11 -0.04 1.46 1.49 1weqA17 LYS 70 HG3 0.02 -0.01 -0.03 -0.04 1.46 1.39 1weqA17 LYS 70 HD2 -0.00 0.05 -0.02 -0.04 1.69 1.67 1weqA17 LYS 70 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1weqA17 LYS 70 HE2 -0.03 -0.05 -0.13 -0.04 2.99 2.73 1weqA17 LYS 70 HE3 -0.03 0.03 -0.06 -0.04 2.99 2.89 1weqA17 TRP 71 H 0.23 0.27 0.08 -0.55 7.97 8.00 1weqA17 TRP 71 HA -0.01 0.19 0.93 -0.75 4.62 4.97 1weqA17 TRP 71 HB2 -0.00 0.07 -0.11 -0.04 3.23 3.15 1weqA17 TRP 71 HB3 -0.01 0.02 -0.09 -0.04 3.23 3.11 1weqA17 TRP 71 HD1 -0.00 0.01 0.05 -0.04 7.22 7.24 1weqA17 TRP 71 HE1 -0.00 0.00 0.01 -0.04 10.20 10.17 1weqA17 TRP 71 HE3 -0.01 0.03 -0.49 -0.04 7.59 7.09 1weqA17 TRP 71 HZ2 -0.03 0.02 -0.08 -0.04 7.44 7.31 1weqA17 TRP 71 HZ3 0.02 0.03 -0.18 -0.04 7.13 6.95 1weqA17 TRP 71 HH2 0.06 -0.11 -0.18 -0.04 7.19 6.92 1weqA17 GLU 72 H -0.53 0.27 0.17 -0.55 8.60 7.97 1weqA17 GLU 72 HA -0.74 -0.09 1.02 -0.75 4.29 3.73 1weqA17 GLU 72 HB2 -0.31 0.10 0.12 -0.04 2.09 1.96 1weqA17 GLU 72 HB3 -0.35 0.03 0.09 -0.04 1.99 1.72 1weqA17 GLU 72 HG2 -0.20 -0.10 0.05 -0.04 2.34 2.04 1weqA17 GLU 72 HG3 -0.21 -0.05 -0.24 -0.04 2.34 1.79 1weqA17 CYS 73 H -0.74 -0.05 0.22 -0.55 8.50 7.38 1weqA17 CYS 73 HA -0.60 0.27 0.57 -0.75 4.58 4.07 1weqA17 CYS 73 HB2 -0.67 0.06 0.21 -0.04 2.97 2.53 1weqA17 CYS 73 HB3 -0.50 -0.04 0.17 -0.04 2.97 2.57 1weqA17 ASN 74 H -0.25 0.19 0.19 -0.55 8.53 8.11 1weqA17 ASN 74 HA -0.08 0.12 0.42 -0.75 4.76 4.47 1weqA17 ASN 74 HB2 -0.04 0.05 0.18 -0.04 2.88 3.03 1weqA17 ASN 74 HB3 -0.09 -0.07 0.14 -0.04 2.79 2.72 1weqA17 ASN 74 HD21 0.02 0.05 0.02 -0.04 7.03 7.07 1weqA17 ASN 74 HD22 0.03 -0.02 0.04 -0.04 7.74 7.75 1weqA17 GLU 75 H -0.18 -0.00 -0.04 -0.55 8.60 7.84 1weqA17 GLU 75 HA -0.03 0.13 0.29 -0.75 4.29 3.92 1weqA17 GLU 75 HB2 -0.04 -0.19 0.05 -0.04 2.09 1.87 1weqA17 GLU 75 HB3 -0.01 0.08 -0.05 -0.04 1.99 1.96 1weqA17 GLU 75 HG2 0.04 -0.01 0.07 -0.04 2.34 2.41 1weqA17 GLU 75 HG3 0.14 -0.03 0.03 -0.04 2.34 2.44 1weqA17 CYS 76 H -0.16 -0.17 -0.57 -0.55 8.50 7.06 1weqA17 CYS 76 HA -0.08 0.10 0.47 -0.75 4.58 4.31 1weqA17 CYS 76 HB2 -0.23 -0.05 0.13 -0.04 2.97 2.78 1weqA17 CYS 76 HB3 -0.14 0.03 -0.01 -0.04 2.97 2.80 1weqA17 LEU 77 H -0.16 0.47 0.04 -0.55 8.37 8.16 1weqA17 LEU 77 HA -0.08 -0.05 0.32 -0.75 4.35 3.78 1weqA17 LEU 77 HB2 -0.07 0.13 0.16 -0.04 1.64 1.81 1weqA17 LEU 77 HB3 -0.04 -0.08 0.07 -0.04 1.64 1.55 1weqA17 LEU 77 HG -0.18 0.05 -0.12 -0.04 1.64 1.35 1weqA17 LEU 77 HD13 -0.00 -0.03 -0.10 -0.04 0.93 0.76 1weqA17 LEU 77 HD23 -0.06 -0.02 0.05 -0.04 0.89 0.82 1weqA17 PRO 78 HA -0.03 0.15 0.43 -0.51 4.44 4.48 1weqA17 PRO 78 HB2 -0.01 0.01 0.13 -0.04 2.28 2.37 1weqA17 PRO 78 HB3 -0.02 0.01 0.15 -0.04 2.02 2.12 1weqA17 PRO 78 HG2 -0.01 0.03 -0.00 -0.04 2.03 2.01 1weqA17 PRO 78 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1weqA17 PRO 78 HD2 -0.03 0.06 0.20 -0.04 3.68 3.87 1weqA17 PRO 78 HD3 -0.04 0.09 0.17 -0.04 3.65 3.84 1weqA17 ALA 79 H -0.03 0.03 -1.03 -0.55 8.40 6.83 1weqA17 ALA 79 HA -0.00 0.12 0.70 -0.75 4.34 4.39 1weqA17 ALA 79 HB3 -0.00 -0.02 0.06 -0.04 1.41 1.41 1weqA17 SER 80 H -0.01 0.43 0.04 -0.55 8.46 8.37 1weqA17 SER 80 HA -0.00 0.04 0.49 -0.75 4.49 4.26 1weqA17 SER 80 HB2 -0.01 0.09 -0.25 -0.04 3.95 3.73 1weqA17 SER 80 HB3 -0.01 -0.07 -0.04 -0.04 3.93 3.77 1weqA17 GLY 81 H 0.00 0.24 0.15 -0.55 8.43 8.28 1weqA17 GLY 81 HA2 0.00 0.16 0.53 -0.51 4.01 4.20 1weqA17 GLY 81 HA3 0.00 0.03 0.24 -0.51 4.01 3.77 1weqA17 PRO 82 HA 0.00 0.13 0.49 -0.51 4.44 4.55 1weqA17 PRO 82 HB2 0.00 0.05 -0.00 -0.04 2.28 2.29 1weqA17 PRO 82 HB3 0.00 0.06 0.11 -0.04 2.02 2.15 1weqA17 PRO 82 HG2 0.00 -0.02 0.12 -0.04 2.03 2.09 1weqA17 PRO 82 HG3 0.00 0.09 0.09 -0.04 2.03 2.17 1weqA17 PRO 82 HD2 0.00 0.13 0.22 -0.04 3.68 3.99 1weqA17 PRO 82 HD3 0.00 0.19 0.18 -0.04 3.65 3.97 1weqA17 SER 83 H 0.01 0.17 -0.10 -0.55 8.46 7.98 1weqA17 SER 83 HA 0.01 0.16 0.60 -0.75 4.49 4.51 1weqA17 SER 83 HB2 0.01 0.01 0.12 -0.04 3.95 4.04 1weqA17 SER 83 HB3 0.01 0.01 0.05 -0.04 3.93 3.95 1weqA17 SER 84 H 0.01 0.39 -0.86 -0.55 8.46 7.45 1weqA17 SER 84 HA 0.01 0.02 0.21 -0.75 4.49 3.97 1weqA17 SER 84 HB2 0.02 -0.00 0.01 -0.04 3.95 3.93 1weqA17 SER 84 HB3 0.01 0.14 0.09 -0.04 3.93 4.13 1weqA17 GLY 85 H 0.01 0.05 -0.45 -0.55 8.43 7.49 1weqA17 GLY 85 HA2 0.02 0.04 0.12 -0.51 4.01 3.67 1weqA17 GLY 85 HA3 0.01 0.01 0.10 -0.51 4.01 3.62