============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 18 1.000 -2.230 21.727 7.240 -99.200 -91.000 TYR 22 0.840 3.206 10.903 12.498 -99.200 -91.000 TYR 25 0.840 -7.431 4.508 15.896 -99.200 -91.000 TYR 28 0.840 -6.148 -4.786 11.067 -99.200 -91.000 HIS 32 0.900 4.880 -13.415 14.583 -99.200 -91.000 PHE 36 1.000 8.944 -4.251 20.010 -99.200 -91.000 PHE 39 1.000 2.830 -3.321 8.340 -99.200 -91.000 HIS 48 0.900 5.076 -7.424 9.689 -99.200 -91.000 TYR 49 0.840 1.510 -11.419 11.137 -99.200 -91.000 HIS 53 0.900 6.399 -12.762 11.574 -99.200 -91.000 PHE 60 1.000 -7.801 -12.140 19.003 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3cA17 GLY 1 HA2 -0.00 -0.03 0.16 -0.51 4.01 3.63 1x3cA17 GLY 1 HA3 -0.00 -0.06 0.17 -0.51 4.01 3.61 1x3cA17 SER 2 H -0.00 0.19 0.12 -0.55 8.46 8.22 1x3cA17 SER 2 HA -0.00 0.07 0.49 -0.75 4.49 4.29 1x3cA17 SER 2 HB2 -0.00 -0.06 -0.20 -0.04 3.95 3.64 1x3cA17 SER 2 HB3 -0.00 -0.02 -0.04 -0.04 3.93 3.82 1x3cA17 SER 3 H -0.00 0.29 0.20 -0.55 8.46 8.41 1x3cA17 SER 3 HA -0.00 0.11 0.56 -0.75 4.49 4.40 1x3cA17 SER 3 HB2 -0.00 0.13 -0.03 -0.04 3.95 4.01 1x3cA17 SER 3 HB3 -0.00 -0.02 -0.09 -0.04 3.93 3.78 1x3cA17 GLY 4 H -0.00 0.15 0.11 -0.55 8.43 8.14 1x3cA17 GLY 4 HA2 -0.00 -0.01 0.38 -0.51 4.01 3.88 1x3cA17 GLY 4 HA3 -0.00 0.20 0.75 -0.51 4.01 4.45 1x3cA17 SER 5 H -0.00 0.27 0.23 -0.55 8.46 8.41 1x3cA17 SER 5 HA 0.00 0.13 0.56 -0.75 4.49 4.43 1x3cA17 SER 5 HB2 0.00 0.03 0.14 -0.04 3.95 4.09 1x3cA17 SER 5 HB3 0.00 0.12 -0.04 -0.04 3.93 3.96 1x3cA17 SER 6 H 0.00 0.23 0.21 -0.55 8.46 8.36 1x3cA17 SER 6 HA 0.00 0.20 0.80 -0.75 4.49 4.73 1x3cA17 SER 6 HB2 0.00 0.04 -0.17 -0.04 3.95 3.78 1x3cA17 SER 6 HB3 0.00 -0.01 -0.00 -0.04 3.93 3.88 1x3cA17 GLY 7 H 0.00 0.18 0.07 -0.55 8.43 8.13 1x3cA17 GLY 7 HA2 0.00 0.23 0.86 -0.51 4.01 4.58 1x3cA17 GLY 7 HA3 0.00 0.05 0.36 -0.51 4.01 3.91 1x3cA17 ARG 8 H 0.00 0.15 -0.17 -0.55 8.46 7.89 1x3cA17 ARG 8 HA 0.00 0.23 0.98 -0.75 4.34 4.79 1x3cA17 ARG 8 HB2 0.00 -0.02 0.16 -0.04 1.90 2.00 1x3cA17 ARG 8 HB3 0.00 0.06 0.04 -0.04 1.80 1.85 1x3cA17 ARG 8 HG2 0.00 0.08 -0.04 -0.04 1.67 1.67 1x3cA17 ARG 8 HG3 0.00 -0.17 -0.34 -0.04 1.67 1.11 1x3cA17 ARG 8 HD2 -0.00 -0.01 0.01 -0.04 3.22 3.17 1x3cA17 ARG 8 HD3 -0.00 0.04 -0.01 -0.04 3.22 3.21 1x3cA17 LYS 9 H 0.00 0.29 0.06 -0.55 8.42 8.22 1x3cA17 LYS 9 HA 0.00 0.18 0.87 -0.75 4.32 4.61 1x3cA17 LYS 9 HB2 0.00 -0.00 -0.19 -0.04 1.87 1.64 1x3cA17 LYS 9 HB3 0.00 0.01 -0.04 -0.04 1.79 1.73 1x3cA17 LYS 9 HG2 0.00 0.00 -0.07 -0.04 1.46 1.35 1x3cA17 LYS 9 HG3 0.00 -0.01 -0.12 -0.04 1.46 1.29 1x3cA17 LYS 9 HD2 0.00 0.05 0.11 -0.04 1.69 1.81 1x3cA17 LYS 9 HD3 0.00 0.00 -0.01 -0.04 1.68 1.63 1x3cA17 LYS 9 HE2 0.00 -0.02 -0.08 -0.04 2.99 2.85 1x3cA17 LYS 9 HE3 0.00 0.02 0.00 -0.04 2.99 2.97 1x3cA17 LYS 10 H 0.00 0.20 0.07 -0.55 8.42 8.13 1x3cA17 LYS 10 HA 0.01 0.13 0.50 -0.75 4.32 4.20 1x3cA17 LYS 10 HB2 0.00 0.13 -0.22 -0.04 1.87 1.74 1x3cA17 LYS 10 HB3 0.00 -0.05 -0.08 -0.04 1.79 1.62 1x3cA17 LYS 10 HG2 0.01 0.05 0.02 -0.04 1.46 1.50 1x3cA17 LYS 10 HG3 0.01 -0.02 -0.04 -0.04 1.46 1.36 1x3cA17 LYS 10 HD2 0.01 -0.11 -0.78 -0.04 1.69 0.76 1x3cA17 LYS 10 HD3 0.01 0.12 -0.24 -0.04 1.68 1.52 1x3cA17 LYS 10 HE2 0.01 0.01 -0.08 -0.04 2.99 2.88 1x3cA17 LYS 10 HE3 0.01 -0.03 -0.12 -0.04 2.99 2.81 1x3cA17 PRO 11 HA 0.01 0.03 0.46 -0.51 4.44 4.42 1x3cA17 PRO 11 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 1x3cA17 PRO 11 HB3 0.01 0.02 0.08 -0.04 2.02 2.08 1x3cA17 PRO 11 HG2 0.01 0.04 0.14 -0.04 2.03 2.18 1x3cA17 PRO 11 HG3 0.01 0.04 0.07 -0.04 2.03 2.11 1x3cA17 PRO 11 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1x3cA17 PRO 11 HD3 0.01 0.11 0.10 -0.04 3.65 3.82 1x3cA17 VAL 12 H 0.01 0.16 0.25 -0.55 8.24 8.11 1x3cA17 VAL 12 HA 0.01 0.08 0.51 -0.75 4.13 3.97 1x3cA17 VAL 12 HB 0.01 -0.04 0.21 -0.04 2.12 2.26 1x3cA17 VAL 12 HG13 0.01 0.00 -0.10 -0.04 0.97 0.84 1x3cA17 VAL 12 HG23 0.01 0.03 0.06 -0.04 0.95 1.00 1x3cA17 SER 13 H 0.02 0.30 0.25 -0.55 8.46 8.48 1x3cA17 SER 13 HA 0.01 0.10 0.86 -0.75 4.49 4.71 1x3cA17 SER 13 HB2 0.02 0.05 -0.01 -0.04 3.95 3.98 1x3cA17 SER 13 HB3 0.01 0.01 -0.00 -0.04 3.93 3.91 1x3cA17 GLN 14 H 0.01 0.05 0.16 -0.55 8.47 8.14 1x3cA17 GLN 14 HA 0.03 0.22 0.88 -0.75 4.36 4.73 1x3cA17 GLN 14 HB2 0.02 0.03 0.02 -0.04 2.15 2.18 1x3cA17 GLN 14 HB3 0.02 0.01 -0.02 -0.04 2.02 1.99 1x3cA17 GLN 14 HG2 0.01 -0.13 0.18 -0.04 2.40 2.42 1x3cA17 GLN 14 HG3 0.01 0.04 -0.05 -0.04 2.39 2.36 1x3cA17 GLN 14 HE21 0.01 0.02 -0.02 -0.04 6.97 6.94 1x3cA17 GLN 14 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1x3cA17 SER 15 H 0.02 -0.07 0.13 -0.55 8.46 7.99 1x3cA17 SER 15 HA 0.02 0.11 0.49 -0.75 4.49 4.36 1x3cA17 SER 15 HB2 0.01 -0.05 0.14 -0.04 3.95 4.00 1x3cA17 SER 15 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 1x3cA17 LEU 16 H 0.04 0.29 0.20 -0.55 8.37 8.35 1x3cA17 LEU 16 HA 0.02 0.11 0.86 -0.75 4.35 4.58 1x3cA17 LEU 16 HB2 0.19 -0.12 0.01 -0.04 1.64 1.68 1x3cA17 LEU 16 HB3 0.10 0.08 -0.18 -0.04 1.64 1.60 1x3cA17 LEU 16 HG 0.17 0.36 -0.06 -0.04 1.64 2.06 1x3cA17 LEU 16 HD13 0.25 -0.04 -0.14 -0.04 0.93 0.96 1x3cA17 LEU 16 HD23 0.08 0.04 0.05 -0.04 0.89 1.01 1x3cA17 GLU 17 H -0.13 0.12 0.09 -0.55 8.60 8.14 1x3cA17 GLU 17 HA -0.15 0.03 0.31 -0.75 4.29 3.72 1x3cA17 GLU 17 HB2 -0.97 -0.06 0.09 -0.04 2.09 1.11 1x3cA17 GLU 17 HB3 -0.37 0.02 0.04 -0.04 1.99 1.64 1x3cA17 GLU 17 HG2 -0.16 0.01 0.09 -0.04 2.34 2.25 1x3cA17 GLU 17 HG3 -0.25 -0.01 0.10 -0.04 2.34 2.15 1x3cA17 PHE 18 H -0.58 -0.06 -0.28 -0.55 8.34 6.87 1x3cA17 PHE 18 HA 0.01 0.06 0.44 -0.75 4.62 4.37 1x3cA17 PHE 18 HB2 0.02 -0.00 -0.14 -0.04 3.15 2.98 1x3cA17 PHE 18 HB3 0.01 0.03 0.08 -0.04 3.06 3.15 1x3cA17 PHE 18 HD2 0.01 0.02 -0.03 -0.04 7.28 7.24 1x3cA17 PHE 18 HE2 0.01 0.01 -0.01 -0.04 7.38 7.35 1x3cA17 PHE 18 HZ 0.01 0.01 -0.00 -0.04 7.32 7.29 1x3cA17 PRO 19 HA 0.05 0.12 0.49 -0.51 4.44 4.59 1x3cA17 PRO 19 HB2 0.03 -0.01 0.02 -0.04 2.28 2.28 1x3cA17 PRO 19 HB3 0.04 0.04 0.14 -0.04 2.02 2.19 1x3cA17 PRO 19 HG2 0.07 -0.04 0.18 -0.04 2.03 2.20 1x3cA17 PRO 19 HG3 0.06 0.04 0.12 -0.04 2.03 2.20 1x3cA17 PRO 19 HD2 0.20 0.09 0.25 -0.04 3.68 4.18 1x3cA17 PRO 19 HD3 0.10 0.16 0.24 -0.04 3.65 4.10 1x3cA17 THR 20 H 0.08 0.22 0.08 -0.55 8.28 8.11 1x3cA17 THR 20 HA 0.03 0.19 0.50 -0.75 4.39 4.35 1x3cA17 THR 20 HB -0.09 -0.16 -0.10 -0.04 4.32 3.94 1x3cA17 THR 20 HG23 -0.08 0.10 0.06 -0.04 1.22 1.26 1x3cA17 ARG 21 H 0.04 0.08 0.11 -0.55 8.46 8.13 1x3cA17 ARG 21 HA 0.02 0.23 0.94 -0.75 4.34 4.77 1x3cA17 ARG 21 HB2 0.29 0.01 0.05 -0.04 1.90 2.20 1x3cA17 ARG 21 HB3 0.07 0.03 0.04 -0.04 1.80 1.89 1x3cA17 ARG 21 HG2 -0.01 0.05 -0.24 -0.04 1.67 1.43 1x3cA17 ARG 21 HG3 0.10 0.01 -0.11 -0.04 1.67 1.63 1x3cA17 ARG 21 HD2 0.03 0.03 -0.05 -0.04 3.22 3.18 1x3cA17 ARG 21 HD3 0.03 0.01 -0.03 -0.04 3.22 3.19 1x3cA17 TYR 22 H 0.03 -0.00 0.03 -0.55 8.29 7.79 1x3cA17 TYR 22 HA 0.01 0.21 0.83 -0.75 4.56 4.85 1x3cA17 TYR 22 HB2 0.00 0.07 0.01 -0.04 3.06 3.10 1x3cA17 TYR 22 HB3 -0.00 0.04 -0.10 -0.04 2.98 2.88 1x3cA17 TYR 22 HD2 -0.00 -0.05 0.01 -0.04 7.15 7.06 1x3cA17 TYR 22 HE2 -0.00 0.03 0.03 -0.04 6.85 6.87 1x3cA17 SER 23 H 0.02 0.17 -0.13 -0.55 8.46 7.97 1x3cA17 SER 23 HA -0.06 0.01 0.30 -0.75 4.49 4.00 1x3cA17 SER 23 HB2 0.04 0.02 0.12 -0.04 3.95 4.08 1x3cA17 SER 23 HB3 0.04 0.03 0.06 -0.04 3.93 4.02 1x3cA17 PRO 24 HA -0.02 0.11 0.43 -0.51 4.44 4.45 1x3cA17 PRO 24 HB2 -0.08 -0.01 0.04 -0.04 2.28 2.19 1x3cA17 PRO 24 HB3 -0.22 0.04 0.15 -0.04 2.02 1.95 1x3cA17 PRO 24 HG2 -0.10 -0.00 0.02 -0.04 2.03 1.91 1x3cA17 PRO 24 HG3 -0.25 0.02 0.06 -0.04 2.03 1.83 1x3cA17 PRO 24 HD2 -0.11 -0.01 0.14 -0.04 3.68 3.66 1x3cA17 PRO 24 HD3 -0.45 0.13 -0.03 -0.04 3.65 3.26 1x3cA17 TYR 25 H 0.10 -0.01 -0.45 -0.55 8.29 7.38 1x3cA17 TYR 25 HA -0.02 0.03 0.36 -0.75 4.56 4.18 1x3cA17 TYR 25 HB2 -0.03 -0.04 0.06 -0.04 3.06 3.01 1x3cA17 TYR 25 HB3 -0.00 -0.00 0.12 -0.04 2.98 3.05 1x3cA17 TYR 25 HD2 -0.01 0.02 -0.28 -0.04 7.15 6.83 1x3cA17 TYR 25 HE2 -0.03 -0.00 -0.07 -0.04 6.85 6.71 1x3cA17 ARG 26 H 0.03 0.23 0.22 -0.55 8.46 8.38 1x3cA17 ARG 26 HA 0.18 0.19 0.88 -0.75 4.34 4.84 1x3cA17 ARG 26 HB2 0.05 -0.07 0.11 -0.04 1.90 1.95 1x3cA17 ARG 26 HB3 0.10 0.16 -0.16 -0.04 1.80 1.86 1x3cA17 ARG 26 HG2 0.07 0.14 -0.39 -0.04 1.67 1.44 1x3cA17 ARG 26 HG3 0.03 -0.03 -0.08 -0.04 1.67 1.55 1x3cA17 ARG 26 HD2 0.06 0.01 -0.52 -0.04 3.22 2.73 1x3cA17 ARG 26 HD3 0.12 0.01 -0.46 -0.04 3.22 2.85 1x3cA17 PRO 27 HA 0.06 0.05 0.37 -0.51 4.44 4.42 1x3cA17 PRO 27 HB2 -0.28 -0.01 -0.01 -0.04 2.28 1.94 1x3cA17 PRO 27 HB3 0.08 -0.01 0.06 -0.04 2.02 2.10 1x3cA17 PRO 27 HG2 0.10 0.06 0.04 -0.04 2.03 2.20 1x3cA17 PRO 27 HG3 0.02 -0.01 0.06 -0.04 2.03 2.06 1x3cA17 PRO 27 HD2 0.19 0.18 0.36 -0.04 3.68 4.37 1x3cA17 PRO 27 HD3 0.28 0.16 -0.13 -0.04 3.65 3.93 1x3cA17 TYR 28 H 0.20 0.27 -0.38 -0.55 8.29 7.84 1x3cA17 TYR 28 HA 0.12 0.15 0.90 -0.75 4.56 4.97 1x3cA17 TYR 28 HB2 0.15 0.08 -0.16 -0.04 3.06 3.09 1x3cA17 TYR 28 HB3 0.17 -0.05 -0.14 -0.04 2.98 2.92 1x3cA17 TYR 28 HD2 0.10 0.10 -0.17 -0.04 7.15 7.14 1x3cA17 TYR 28 HE2 0.06 -0.02 -0.03 -0.04 6.85 6.82 1x3cA17 ARG 29 H 0.20 0.26 0.07 -0.55 8.46 8.43 1x3cA17 ARG 29 HA 0.14 0.07 0.96 -0.75 4.34 4.76 1x3cA17 ARG 29 HB2 0.07 -0.00 -0.06 -0.04 1.90 1.87 1x3cA17 ARG 29 HB3 0.07 0.08 -0.17 -0.04 1.80 1.74 1x3cA17 ARG 29 HG2 0.05 0.04 -0.07 -0.04 1.67 1.65 1x3cA17 ARG 29 HG3 0.09 -0.01 0.06 -0.04 1.67 1.76 1x3cA17 ARG 29 HD2 0.03 -0.04 -0.03 -0.04 3.22 3.14 1x3cA17 ARG 29 HD3 0.04 0.05 -0.07 -0.04 3.22 3.21 1x3cA17 CYS 30 H 0.09 0.48 0.18 -0.55 8.50 8.71 1x3cA17 CYS 30 HA 0.29 0.03 0.40 -0.75 4.58 4.54 1x3cA17 CYS 30 HB2 0.06 0.20 0.21 -0.04 2.97 3.40 1x3cA17 CYS 30 HB3 0.08 -0.16 0.08 -0.04 2.97 2.93 1x3cA17 VAL 31 H 0.26 0.06 0.23 -0.55 8.24 8.24 1x3cA17 VAL 31 HA 0.04 0.26 0.89 -0.75 4.13 4.57 1x3cA17 VAL 31 HB 0.04 0.02 0.13 -0.04 2.12 2.27 1x3cA17 VAL 31 HG13 0.16 0.04 -0.05 -0.04 0.97 1.08 1x3cA17 VAL 31 HG23 -0.08 -0.02 -0.11 -0.04 0.95 0.70 1x3cA17 HIS 32 H 0.16 -0.09 0.06 -0.55 8.41 8.00 1x3cA17 HIS 32 HA -0.04 0.12 0.41 -0.75 4.63 4.36 1x3cA17 HIS 32 HB2 0.01 -0.08 0.00 -0.04 3.26 3.16 1x3cA17 HIS 32 HB3 -0.03 0.08 -0.12 -0.04 3.20 3.08 1x3cA17 HIS 32 HD2 -0.16 0.02 0.01 -0.04 6.97 6.79 1x3cA17 HIS 32 HE1 0.04 0.11 0.03 -0.04 7.75 7.88 1x3cA17 GLN 33 H 0.06 0.17 0.08 -0.55 8.47 8.24 1x3cA17 GLN 33 HA -0.09 0.14 0.71 -0.75 4.36 4.36 1x3cA17 GLN 33 HB2 -0.01 0.03 0.12 -0.04 2.15 2.25 1x3cA17 GLN 33 HB3 0.02 0.01 0.25 -0.04 2.02 2.26 1x3cA17 GLN 33 HG2 0.02 0.00 -0.02 -0.04 2.40 2.36 1x3cA17 GLN 33 HG3 -0.02 0.01 0.02 -0.04 2.39 2.37 1x3cA17 GLN 33 HE21 0.02 0.00 -0.00 -0.04 6.97 6.95 1x3cA17 GLN 33 HE22 0.02 -0.00 0.01 -0.04 7.69 7.67 1x3cA17 GLY 34 H -0.24 0.13 0.02 -0.55 8.43 7.79 1x3cA17 GLY 34 HA2 0.05 0.03 0.22 -0.51 4.01 3.80 1x3cA17 GLY 34 HA3 0.04 0.25 0.87 -0.51 4.01 4.66 1x3cA17 CYS 35 H -0.33 -0.05 0.07 -0.55 8.50 7.64 1x3cA17 CYS 35 HA 0.10 0.30 0.88 -0.75 4.58 5.11 1x3cA17 CYS 35 HB2 0.06 -0.02 -0.00 -0.04 2.97 2.96 1x3cA17 CYS 35 HB3 0.13 -0.08 -0.01 -0.04 2.97 2.97 1x3cA17 PHE 36 H -0.31 0.09 0.12 -0.55 8.34 7.69 1x3cA17 PHE 36 HA 0.02 0.07 0.29 -0.75 4.62 4.24 1x3cA17 PHE 36 HB2 0.00 0.22 -0.11 -0.04 3.15 3.22 1x3cA17 PHE 36 HB3 -0.01 0.02 0.19 -0.04 3.06 3.22 1x3cA17 PHE 36 HD2 0.02 0.07 -0.17 -0.04 7.28 7.15 1x3cA17 PHE 36 HE2 0.02 0.03 -0.05 -0.04 7.38 7.34 1x3cA17 PHE 36 HZ 0.02 0.02 -0.03 -0.04 7.32 7.29 1x3cA17 ALA 37 H 0.01 -0.04 -0.33 -0.55 8.40 7.50 1x3cA17 ALA 37 HA -0.15 0.23 0.91 -0.75 4.34 4.57 1x3cA17 ALA 37 HB3 -0.25 0.02 -0.01 -0.04 1.41 1.13 1x3cA17 ALA 38 H -0.20 0.29 0.11 -0.55 8.40 8.05 1x3cA17 ALA 38 HA 0.03 0.08 1.16 -0.75 4.34 4.85 1x3cA17 ALA 38 HB3 0.02 0.00 0.04 -0.04 1.41 1.43 1x3cA17 PHE 39 H 0.34 0.23 0.14 -0.55 8.34 8.49 1x3cA17 PHE 39 HA 0.04 0.17 0.77 -0.75 4.62 4.85 1x3cA17 PHE 39 HB2 0.04 0.06 -0.13 -0.04 3.15 3.08 1x3cA17 PHE 39 HB3 0.03 -0.20 0.02 -0.04 3.06 2.87 1x3cA17 PHE 39 HD2 -0.04 -0.02 -0.08 -0.04 7.28 7.09 1x3cA17 PHE 39 HE2 -0.49 -0.00 -0.06 -0.04 7.38 6.78 1x3cA17 PHE 39 HZ -0.01 -0.01 -0.04 -0.04 7.32 7.22 1x3cA17 THR 40 H 0.24 0.02 0.14 -0.55 8.28 8.14 1x3cA17 THR 40 HA 0.19 0.24 0.83 -0.75 4.39 4.90 1x3cA17 THR 40 HB 0.12 -0.13 0.12 -0.04 4.32 4.39 1x3cA17 THR 40 HG23 0.09 0.03 0.00 -0.04 1.22 1.31 1x3cA17 ILE 41 H 0.15 0.00 0.12 -0.55 8.25 7.97 1x3cA17 ILE 41 HA 0.10 0.21 0.70 -0.75 4.18 4.44 1x3cA17 ILE 41 HB 0.01 -0.21 0.09 -0.04 1.89 1.75 1x3cA17 ILE 41 HG12 0.05 0.11 0.01 -0.04 1.49 1.62 1x3cA17 ILE 41 HG13 0.08 -0.06 0.10 -0.04 1.21 1.30 1x3cA17 ILE 41 HG23 0.01 -0.03 0.08 -0.04 0.93 0.94 1x3cA17 ILE 41 HD13 0.04 0.02 0.04 -0.04 0.88 0.94 1x3cA17 GLN 42 H -0.02 0.22 0.16 -0.55 8.47 8.28 1x3cA17 GLN 42 HA -1.02 0.16 0.32 -0.75 4.36 3.07 1x3cA17 GLN 42 HB2 -0.37 0.10 0.08 -0.04 2.15 1.92 1x3cA17 GLN 42 HB3 -0.13 -0.05 0.11 -0.04 2.02 1.91 1x3cA17 GLN 42 HG2 -0.21 -0.03 -0.26 -0.04 2.40 1.85 1x3cA17 GLN 42 HG3 -0.54 0.05 0.01 -0.04 2.39 1.86 1x3cA17 GLN 42 HE21 -0.05 -0.01 -0.05 -0.04 6.97 6.81 1x3cA17 GLN 42 HE22 0.02 0.05 -0.04 -0.04 7.69 7.67 1x3cA17 GLN 43 H -0.10 0.07 -0.17 -0.55 8.47 7.73 1x3cA17 GLN 43 HA -0.10 0.16 0.47 -0.75 4.36 4.14 1x3cA17 GLN 43 HB2 -0.05 0.08 0.08 -0.04 2.15 2.22 1x3cA17 GLN 43 HB3 -0.05 -0.06 0.11 -0.04 2.02 1.98 1x3cA17 GLN 43 HG2 -0.03 0.05 -0.04 -0.04 2.40 2.34 1x3cA17 GLN 43 HG3 -0.06 -0.01 -0.38 -0.04 2.39 1.91 1x3cA17 GLN 43 HE21 -0.03 0.04 -0.01 -0.04 6.97 6.93 1x3cA17 GLN 43 HE22 -0.03 0.02 -0.00 -0.04 7.69 7.63 1x3cA17 ASN 44 H -0.07 0.07 -0.14 -0.55 8.53 7.84 1x3cA17 ASN 44 HA -0.13 0.06 0.31 -0.75 4.76 4.25 1x3cA17 ASN 44 HB2 -0.00 -0.06 0.09 -0.04 2.88 2.88 1x3cA17 ASN 44 HB3 -0.04 0.06 0.02 -0.04 2.79 2.79 1x3cA17 ASN 44 HD21 0.04 0.04 0.03 -0.04 7.03 7.10 1x3cA17 ASN 44 HD22 0.09 0.03 0.04 -0.04 7.74 7.86 1x3cA17 LEU 45 H -0.23 0.11 -1.22 -0.55 8.37 6.49 1x3cA17 LEU 45 HA -0.83 0.07 0.52 -0.75 4.35 3.35 1x3cA17 LEU 45 HB2 -0.02 -0.03 -0.08 -0.04 1.64 1.47 1x3cA17 LEU 45 HB3 -0.24 0.24 0.03 -0.04 1.64 1.63 1x3cA17 LEU 45 HG 0.22 -0.02 -0.27 -0.04 1.64 1.52 1x3cA17 LEU 45 HD13 0.34 -0.02 -0.14 -0.04 0.93 1.07 1x3cA17 LEU 45 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 1x3cA17 ILE 46 H -0.14 0.49 -0.04 -0.55 8.25 8.02 1x3cA17 ILE 46 HA 0.05 0.06 0.43 -0.75 4.18 3.97 1x3cA17 ILE 46 HB -0.07 0.17 0.29 -0.04 1.89 2.25 1x3cA17 ILE 46 HG12 -0.05 -0.02 0.04 -0.04 1.49 1.43 1x3cA17 ILE 46 HG13 -0.07 0.06 0.07 -0.04 1.21 1.23 1x3cA17 ILE 46 HG23 -0.02 -0.02 -0.15 -0.04 0.93 0.70 1x3cA17 ILE 46 HD13 -0.06 -0.02 0.02 -0.04 0.88 0.77 1x3cA17 LEU 47 H -0.07 0.27 -0.05 -0.55 8.37 7.97 1x3cA17 LEU 47 HA -0.02 0.06 0.29 -0.75 4.35 3.93 1x3cA17 LEU 47 HB2 -0.07 0.06 -0.04 -0.04 1.64 1.55 1x3cA17 LEU 47 HB3 -0.03 0.04 0.00 -0.04 1.64 1.60 1x3cA17 LEU 47 HG -0.04 0.02 -0.02 -0.04 1.64 1.56 1x3cA17 LEU 47 HD13 -0.04 0.02 0.01 -0.04 0.93 0.87 1x3cA17 LEU 47 HD23 -0.11 0.02 -0.09 -0.04 0.89 0.67 1x3cA17 HIS 48 H -0.13 0.23 -0.50 -0.55 8.41 7.47 1x3cA17 HIS 48 HA -0.07 0.02 0.31 -0.75 4.63 4.14 1x3cA17 HIS 48 HB2 -0.36 0.02 0.08 -0.04 3.26 2.96 1x3cA17 HIS 48 HB3 -0.30 0.28 0.09 -0.04 3.20 3.23 1x3cA17 HIS 48 HD2 -0.49 0.05 -0.07 -0.04 6.97 6.41 1x3cA17 HIS 48 HE1 -0.01 0.03 -0.02 -0.04 7.75 7.70 1x3cA17 TYR 49 H 0.19 0.50 -0.22 -0.55 8.29 8.21 1x3cA17 TYR 49 HA -0.03 -0.08 0.49 -0.75 4.56 4.19 1x3cA17 TYR 49 HB2 0.05 0.17 0.19 -0.04 3.06 3.43 1x3cA17 TYR 49 HB3 0.09 0.28 -0.11 -0.04 2.98 3.20 1x3cA17 TYR 49 HD2 0.23 0.17 0.01 -0.04 7.15 7.52 1x3cA17 TYR 49 HE2 0.26 -0.02 0.00 -0.04 6.85 7.05 1x3cA17 GLN 50 H 0.05 0.40 -0.13 -0.55 8.47 8.24 1x3cA17 GLN 50 HA 0.02 -0.12 0.63 -0.75 4.36 4.14 1x3cA17 GLN 50 HB2 -0.00 0.00 0.07 -0.04 2.15 2.17 1x3cA17 GLN 50 HB3 -0.00 -0.04 0.05 -0.04 2.02 1.99 1x3cA17 GLN 50 HG2 0.03 0.02 -0.20 -0.04 2.40 2.21 1x3cA17 GLN 50 HG3 0.04 0.09 -0.11 -0.04 2.39 2.36 1x3cA17 GLN 50 HE21 -0.01 -0.04 -0.20 -0.04 6.97 6.69 1x3cA17 GLN 50 HE22 -0.01 -0.03 -0.09 -0.04 7.69 7.52 1x3cA17 ALA 51 H -0.11 0.39 -0.29 -0.55 8.40 7.85 1x3cA17 ALA 51 HA -0.06 0.14 0.78 -0.75 4.34 4.44 1x3cA17 ALA 51 HB3 -0.06 -0.00 -0.06 -0.04 1.41 1.25 1x3cA17 VAL 52 H -0.35 0.36 0.03 -0.55 8.24 7.74 1x3cA17 VAL 52 HA -0.28 0.18 0.88 -0.75 4.13 4.16 1x3cA17 VAL 52 HB -1.23 -0.02 0.19 -0.04 2.12 1.02 1x3cA17 VAL 52 HG13 -0.73 -0.01 -0.07 -0.04 0.97 0.12 1x3cA17 VAL 52 HG23 -0.44 -0.04 -0.04 -0.04 0.95 0.38 1x3cA17 HIS 53 H -0.52 0.23 0.19 -0.55 8.41 7.77 1x3cA17 HIS 53 HA -0.10 0.17 0.78 -0.75 4.63 4.73 1x3cA17 HIS 53 HB2 0.03 0.08 0.09 -0.04 3.26 3.42 1x3cA17 HIS 53 HB3 -0.09 -0.03 0.13 -0.04 3.20 3.17 1x3cA17 HIS 53 HD2 -0.37 0.07 -0.11 -0.04 6.97 6.52 1x3cA17 HIS 53 HE1 -0.45 -0.08 -0.02 -0.04 7.75 7.16 1x3cA17 LYS 54 H -0.08 -0.03 -0.62 -0.55 8.42 7.14 1x3cA17 LYS 54 HA -0.01 0.16 0.36 -0.75 4.32 4.08 1x3cA17 LYS 54 HB2 -0.00 -0.02 -0.30 -0.04 1.87 1.51 1x3cA17 LYS 54 HB3 0.00 -0.07 0.21 -0.04 1.79 1.90 1x3cA17 LYS 54 HG2 -0.01 -0.09 -0.01 -0.04 1.46 1.30 1x3cA17 LYS 54 HG3 -0.02 0.11 0.08 -0.04 1.46 1.60 1x3cA17 LYS 54 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.54 1x3cA17 LYS 54 HD3 -0.07 -0.12 -0.51 -0.04 1.68 0.94 1x3cA17 LYS 54 HE2 -0.06 0.16 -0.17 -0.04 2.99 2.87 1x3cA17 LYS 54 HE3 -0.03 -0.05 -0.22 -0.04 2.99 2.64 1x3cA17 SER 55 H 0.09 0.43 -0.33 -0.55 8.46 8.11 1x3cA17 SER 55 HA 0.04 0.02 0.46 -0.75 4.49 4.25 1x3cA17 SER 55 HB2 0.12 0.17 -0.15 -0.04 3.95 4.05 1x3cA17 SER 55 HB3 0.06 -0.13 0.12 -0.04 3.93 3.94 1x3cA17 ASP 56 H 0.01 0.09 0.09 -0.55 8.40 8.04 1x3cA17 ASP 56 HA -0.04 0.14 0.62 -0.75 4.63 4.60 1x3cA17 ASP 56 HB2 -0.05 0.00 0.06 -0.04 2.71 2.68 1x3cA17 ASP 56 HB3 -0.09 -0.01 0.16 -0.04 2.70 2.71 1x3cA17 LEU 57 H -0.23 0.18 0.18 -0.55 8.37 7.96 1x3cA17 LEU 57 HA -0.46 0.17 0.81 -0.75 4.35 4.11 1x3cA17 LEU 57 HB2 -0.78 0.07 0.07 -0.04 1.64 0.96 1x3cA17 LEU 57 HB3 -3.09 0.01 -0.06 -0.04 1.64 -1.54 1x3cA17 LEU 57 HG -0.27 0.00 -0.07 -0.04 1.64 1.26 1x3cA17 LEU 57 HD13 -0.21 -0.02 -0.01 -0.04 0.93 0.65 1x3cA17 LEU 57 HD23 -0.16 0.06 -0.11 -0.04 0.89 0.65 1x3cA17 PRO 58 HA -0.16 0.08 0.43 -0.51 4.44 4.27 1x3cA17 PRO 58 HB2 -0.25 0.02 0.00 -0.04 2.28 2.01 1x3cA17 PRO 58 HB3 -0.17 0.03 0.09 -0.04 2.02 1.94 1x3cA17 PRO 58 HG2 -0.04 0.04 0.01 -0.04 2.03 1.99 1x3cA17 PRO 58 HG3 -0.10 0.05 0.05 -0.04 2.03 1.99 1x3cA17 PRO 58 HD2 -0.25 0.07 0.22 -0.04 3.68 3.68 1x3cA17 PRO 58 HD3 -0.18 0.16 0.16 -0.04 3.65 3.75 1x3cA17 ALA 59 H -0.27 0.21 0.15 -0.55 8.40 7.94 1x3cA17 ALA 59 HA 0.03 0.08 0.50 -0.75 4.34 4.20 1x3cA17 ALA 59 HB3 0.01 0.06 -0.03 -0.04 1.41 1.41 1x3cA17 PHE 60 H 0.32 0.21 0.06 -0.55 8.34 8.38 1x3cA17 PHE 60 HA 0.01 0.17 0.79 -0.75 4.62 4.84 1x3cA17 PHE 60 HB2 0.01 0.03 0.18 -0.04 3.15 3.33 1x3cA17 PHE 60 HB3 0.00 0.02 0.20 -0.04 3.06 3.24 1x3cA17 PHE 60 HD2 0.01 0.01 0.02 -0.04 7.28 7.27 1x3cA17 PHE 60 HE2 0.00 0.02 -0.04 -0.04 7.38 7.32 1x3cA17 PHE 60 HZ -0.00 0.02 -0.03 -0.04 7.32 7.26 1x3cA17 SER 61 H 0.04 0.24 -0.60 -0.55 8.46 7.59 1x3cA17 SER 61 HA 0.06 -0.00 0.48 -0.75 4.49 4.27 1x3cA17 SER 61 HB2 0.09 0.13 -0.20 -0.04 3.95 3.93 1x3cA17 SER 61 HB3 0.09 -0.03 -0.01 -0.04 3.93 3.93 1x3cA17 ALA 62 H 0.02 0.08 0.06 -0.55 8.40 8.03 1x3cA17 ALA 62 HA 0.00 0.09 0.38 -0.75 4.34 4.05 1x3cA17 ALA 62 HB3 0.00 0.02 0.06 -0.04 1.41 1.46 1x3cA17 GLU 63 H 0.00 0.13 0.13 -0.55 8.60 8.31 1x3cA17 GLU 63 HA 0.01 0.18 0.85 -0.75 4.29 4.58 1x3cA17 GLU 63 HB2 0.00 -0.00 -0.01 -0.04 2.09 2.04 1x3cA17 GLU 63 HB3 -0.00 0.05 0.03 -0.04 1.99 2.03 1x3cA17 GLU 63 HG2 -0.01 -0.03 0.13 -0.04 2.34 2.40 1x3cA17 GLU 63 HG3 -0.00 -0.00 0.20 -0.04 2.34 2.49 1x3cA17 VAL 64 H 0.01 0.28 0.03 -0.55 8.24 8.01 1x3cA17 VAL 64 HA 0.01 0.11 0.68 -0.75 4.13 4.16 1x3cA17 VAL 64 HB 0.01 -0.03 -0.05 -0.04 2.12 2.02 1x3cA17 VAL 64 HG13 0.01 0.09 -0.04 -0.04 0.97 0.98 1x3cA17 VAL 64 HG23 0.01 0.01 -0.14 -0.04 0.95 0.79 1x3cA17 GLU 65 H 0.00 0.22 0.00 -0.55 8.60 8.28 1x3cA17 GLU 65 HA 0.01 0.21 0.96 -0.75 4.29 4.71 1x3cA17 GLU 65 HB2 0.01 0.05 0.12 -0.04 2.09 2.22 1x3cA17 GLU 65 HB3 0.01 0.00 -0.02 -0.04 1.99 1.93 1x3cA17 GLU 65 HG2 0.00 -0.05 0.14 -0.04 2.34 2.39 1x3cA17 GLU 65 HG3 0.00 0.08 0.22 -0.04 2.34 2.61 1x3cA17 GLU 66 H 0.01 0.24 -0.11 -0.55 8.60 8.18 1x3cA17 GLU 66 HA 0.00 0.14 0.54 -0.75 4.29 4.22 1x3cA17 GLU 66 HB2 0.01 0.01 0.11 -0.04 2.09 2.17 1x3cA17 GLU 66 HB3 0.00 0.03 0.22 -0.04 1.99 2.20 1x3cA17 GLU 66 HG2 0.00 0.03 -0.02 -0.04 2.34 2.31 1x3cA17 GLU 66 HG3 0.00 -0.03 -0.05 -0.04 2.34 2.23 1x3cA17 GLU 67 H 0.00 0.45 -0.75 -0.55 8.60 7.76 1x3cA17 GLU 67 HA 0.00 0.15 0.63 -0.75 4.29 4.32 1x3cA17 GLU 67 HB2 0.00 -0.04 -0.13 -0.04 2.09 1.88 1x3cA17 GLU 67 HB3 0.00 -0.00 0.10 -0.04 1.99 2.05 1x3cA17 GLU 67 HG2 0.00 -0.15 -0.87 -0.04 2.34 1.29 1x3cA17 GLU 67 HG3 0.00 -0.02 -0.12 -0.04 2.34 2.16 1x3cA17 SER 68 H 0.00 0.26 0.18 -0.55 8.46 8.36 1x3cA17 SER 68 HA 0.00 0.10 0.61 -0.75 4.49 4.45 1x3cA17 SER 68 HB2 0.00 0.02 -0.32 -0.04 3.95 3.61 1x3cA17 SER 68 HB3 0.00 0.00 -0.11 -0.04 3.93 3.78 1x3cA17 GLY 69 H 0.00 0.17 0.17 -0.55 8.43 8.23 1x3cA17 GLY 69 HA2 0.00 0.20 1.00 -0.51 4.01 4.71 1x3cA17 GLY 69 HA3 0.00 0.01 0.33 -0.51 4.01 3.84 1x3cA17 PRO 70 HA 0.00 0.07 0.41 -0.51 4.44 4.41 1x3cA17 PRO 70 HB2 0.00 0.09 0.11 -0.04 2.28 2.44 1x3cA17 PRO 70 HB3 0.00 0.02 0.13 -0.04 2.02 2.13 1x3cA17 PRO 70 HG2 0.00 0.02 -0.01 -0.04 2.03 2.01 1x3cA17 PRO 70 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1x3cA17 PRO 70 HD2 0.00 0.07 0.23 -0.04 3.68 3.94 1x3cA17 PRO 70 HD3 0.00 0.17 0.21 -0.04 3.65 3.99 1x3cA17 SER 71 H 0.00 0.17 0.20 -0.55 8.46 8.28 1x3cA17 SER 71 HA 0.00 0.17 0.79 -0.75 4.49 4.70 1x3cA17 SER 71 HB2 0.00 -0.03 0.00 -0.04 3.95 3.88 1x3cA17 SER 71 HB3 0.00 0.06 0.11 -0.04 3.93 4.06 1x3cA17 SER 72 H 0.00 0.15 0.17 -0.55 8.46 8.24 1x3cA17 SER 72 HA 0.00 0.23 0.93 -0.75 4.49 4.90 1x3cA17 SER 72 HB2 0.00 0.02 -0.04 -0.04 3.95 3.89 1x3cA17 SER 72 HB3 0.00 0.00 0.02 -0.04 3.93 3.91 1x3cA17 GLY 73 H 0.00 0.13 0.07 -0.55 8.43 8.08 1x3cA17 GLY 73 HA2 0.00 0.05 0.16 -0.51 4.01 3.72 1x3cA17 GLY 73 HA3 0.00 0.27 0.73 -0.51 4.01 4.50