============================================================================= 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 -10.092 15.704 8.209 -99.200 -91.000 TYR 22 0.840 0.992 12.294 10.194 -99.200 -91.000 TYR 25 0.840 -4.686 3.021 17.128 -99.200 -91.000 TYR 28 0.840 -5.816 -4.895 11.266 -99.200 -91.000 HIS 32 0.900 5.026 -14.119 16.038 -99.200 -91.000 PHE 36 1.000 9.849 -3.940 19.518 -99.200 -91.000 PHE 39 1.000 2.835 -3.391 8.055 -99.200 -91.000 HIS 48 0.900 4.614 -7.597 9.957 -99.200 -91.000 TYR 49 0.840 1.494 -11.727 11.275 -99.200 -91.000 HIS 53 0.900 6.456 -12.566 11.685 -99.200 -91.000 PHE 60 1.000 -11.418 -11.428 15.603 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3cA19 GLY 1 HA2 0.00 -0.04 0.17 -0.51 4.01 3.63 1x3cA19 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 1x3cA19 SER 2 H 0.00 0.20 0.09 -0.55 8.46 8.20 1x3cA19 SER 2 HA 0.00 0.09 0.77 -0.75 4.49 4.60 1x3cA19 SER 2 HB2 0.00 0.04 -0.23 -0.04 3.95 3.72 1x3cA19 SER 2 HB3 0.00 0.01 -0.02 -0.04 3.93 3.88 1x3cA19 SER 3 H 0.00 0.07 0.13 -0.55 8.46 8.12 1x3cA19 SER 3 HA 0.00 0.21 0.94 -0.75 4.49 4.88 1x3cA19 SER 3 HB2 0.00 -0.01 0.01 -0.04 3.95 3.92 1x3cA19 SER 3 HB3 0.00 -0.07 0.17 -0.04 3.93 3.99 1x3cA19 GLY 4 H 0.00 -0.04 0.15 -0.55 8.43 8.00 1x3cA19 GLY 4 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1x3cA19 GLY 4 HA3 0.00 0.17 0.57 -0.51 4.01 4.24 1x3cA19 SER 5 H 0.00 0.22 0.18 -0.55 8.46 8.32 1x3cA19 SER 5 HA 0.00 0.09 0.46 -0.75 4.49 4.29 1x3cA19 SER 5 HB2 0.00 0.13 -0.30 -0.04 3.95 3.74 1x3cA19 SER 5 HB3 0.00 -0.04 -0.08 -0.04 3.93 3.77 1x3cA19 SER 6 H 0.00 0.31 0.22 -0.55 8.46 8.44 1x3cA19 SER 6 HA 0.00 0.08 0.47 -0.75 4.49 4.29 1x3cA19 SER 6 HB2 0.00 -0.00 0.19 -0.04 3.95 4.10 1x3cA19 SER 6 HB3 0.00 0.11 -0.22 -0.04 3.93 3.77 1x3cA19 GLY 7 H 0.00 0.25 0.21 -0.55 8.43 8.34 1x3cA19 GLY 7 HA2 0.00 0.16 0.58 -0.51 4.01 4.24 1x3cA19 GLY 7 HA3 0.00 0.02 0.31 -0.51 4.01 3.83 1x3cA19 ARG 8 H 0.00 0.22 0.09 -0.55 8.46 8.22 1x3cA19 ARG 8 HA 0.00 0.04 0.52 -0.75 4.34 4.14 1x3cA19 ARG 8 HB2 0.00 0.06 -0.38 -0.04 1.90 1.54 1x3cA19 ARG 8 HB3 -0.00 -0.01 -0.03 -0.04 1.80 1.72 1x3cA19 ARG 8 HG2 -0.00 -0.02 -0.05 -0.04 1.67 1.56 1x3cA19 ARG 8 HG3 -0.00 0.04 -0.06 -0.04 1.67 1.61 1x3cA19 ARG 8 HD2 0.00 0.13 0.27 -0.04 3.22 3.58 1x3cA19 ARG 8 HD3 -0.00 -0.02 0.05 -0.04 3.22 3.21 1x3cA19 LYS 9 H 0.00 0.16 0.11 -0.55 8.42 8.14 1x3cA19 LYS 9 HA 0.00 0.14 0.84 -0.75 4.32 4.55 1x3cA19 LYS 9 HB2 0.00 -0.01 0.04 -0.04 1.87 1.86 1x3cA19 LYS 9 HB3 0.00 -0.01 0.16 -0.04 1.79 1.90 1x3cA19 LYS 9 HG2 0.00 -0.02 -0.07 -0.04 1.46 1.34 1x3cA19 LYS 9 HG3 0.00 0.05 -0.38 -0.04 1.46 1.10 1x3cA19 LYS 9 HD2 0.00 0.02 0.02 -0.04 1.69 1.70 1x3cA19 LYS 9 HD3 0.00 -0.02 -0.02 -0.04 1.68 1.60 1x3cA19 LYS 9 HE2 0.00 0.02 -0.14 -0.04 2.99 2.83 1x3cA19 LYS 9 HE3 0.00 0.01 -0.03 -0.04 2.99 2.93 1x3cA19 LYS 10 H 0.00 0.22 0.18 -0.55 8.42 8.27 1x3cA19 LYS 10 HA -0.00 0.20 0.97 -0.75 4.32 4.73 1x3cA19 LYS 10 HB2 -0.00 -0.03 -0.10 -0.04 1.87 1.69 1x3cA19 LYS 10 HB3 -0.00 -0.02 0.11 -0.04 1.79 1.84 1x3cA19 LYS 10 HG2 -0.00 0.27 -0.13 -0.04 1.46 1.56 1x3cA19 LYS 10 HG3 -0.00 -0.03 0.05 -0.04 1.46 1.43 1x3cA19 LYS 10 HD2 -0.00 -0.03 -0.01 -0.04 1.69 1.61 1x3cA19 LYS 10 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.60 1x3cA19 LYS 10 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 1x3cA19 LYS 10 HE3 -0.00 -0.01 -0.04 -0.04 2.99 2.89 1x3cA19 PRO 11 HA -0.00 0.07 0.39 -0.51 4.44 4.39 1x3cA19 PRO 11 HB2 -0.00 0.07 0.04 -0.04 2.28 2.34 1x3cA19 PRO 11 HB3 -0.00 0.02 0.09 -0.04 2.02 2.09 1x3cA19 PRO 11 HG2 -0.00 0.02 -0.06 -0.04 2.03 1.94 1x3cA19 PRO 11 HG3 -0.00 0.04 0.04 -0.04 2.03 2.07 1x3cA19 PRO 11 HD2 -0.00 0.08 0.21 -0.04 3.68 3.93 1x3cA19 PRO 11 HD3 -0.00 0.18 0.15 -0.04 3.65 3.94 1x3cA19 VAL 12 H -0.00 0.14 0.14 -0.55 8.24 7.97 1x3cA19 VAL 12 HA -0.00 0.18 0.93 -0.75 4.13 4.48 1x3cA19 VAL 12 HB -0.00 -0.02 0.06 -0.04 2.12 2.12 1x3cA19 VAL 12 HG13 -0.00 0.05 -0.04 -0.04 0.97 0.93 1x3cA19 VAL 12 HG23 -0.00 0.00 -0.10 -0.04 0.95 0.81 1x3cA19 SER 13 H -0.00 0.15 0.13 -0.55 8.46 8.19 1x3cA19 SER 13 HA -0.01 0.04 0.41 -0.75 4.49 4.18 1x3cA19 SER 13 HB2 -0.01 0.02 0.03 -0.04 3.95 3.95 1x3cA19 SER 13 HB3 -0.01 0.04 0.12 -0.04 3.93 4.05 1x3cA19 GLN 14 H -0.01 0.14 0.13 -0.55 8.47 8.18 1x3cA19 GLN 14 HA -0.01 0.15 0.50 -0.75 4.36 4.24 1x3cA19 GLN 14 HB2 -0.02 0.01 0.17 -0.04 2.15 2.27 1x3cA19 GLN 14 HB3 -0.01 0.04 0.12 -0.04 2.02 2.13 1x3cA19 GLN 14 HG2 -0.01 -0.01 0.10 -0.04 2.40 2.44 1x3cA19 GLN 14 HG3 -0.02 -0.00 0.06 -0.04 2.39 2.39 1x3cA19 GLN 14 HE21 -0.01 -0.01 0.03 -0.04 6.97 6.95 1x3cA19 GLN 14 HE22 -0.01 0.00 0.03 -0.04 7.69 7.67 1x3cA19 SER 15 H -0.02 0.52 -0.56 -0.55 8.46 7.86 1x3cA19 SER 15 HA -0.03 0.17 0.87 -0.75 4.49 4.74 1x3cA19 SER 15 HB2 -0.02 0.02 -0.01 -0.04 3.95 3.90 1x3cA19 SER 15 HB3 -0.02 -0.05 -0.08 -0.04 3.93 3.74 1x3cA19 LEU 16 H -0.05 0.36 0.14 -0.55 8.37 8.29 1x3cA19 LEU 16 HA -0.03 0.09 0.49 -0.75 4.35 4.15 1x3cA19 LEU 16 HB2 -0.03 -0.15 -0.03 -0.04 1.64 1.39 1x3cA19 LEU 16 HB3 -0.02 0.16 -0.05 -0.04 1.64 1.69 1x3cA19 LEU 16 HG -0.04 -0.01 -0.44 -0.04 1.64 1.11 1x3cA19 LEU 16 HD13 -0.05 0.00 -0.40 -0.04 0.93 0.44 1x3cA19 LEU 16 HD23 -0.02 0.01 -0.19 -0.04 0.89 0.65 1x3cA19 GLU 17 H -0.03 0.10 0.15 -0.55 8.60 8.27 1x3cA19 GLU 17 HA -0.19 0.20 0.77 -0.75 4.29 4.31 1x3cA19 GLU 17 HB2 -0.02 0.04 0.06 -0.04 2.09 2.12 1x3cA19 GLU 17 HB3 -0.03 0.01 0.07 -0.04 1.99 1.99 1x3cA19 GLU 17 HG2 0.03 -0.02 0.13 -0.04 2.34 2.44 1x3cA19 GLU 17 HG3 0.10 0.00 0.09 -0.04 2.34 2.50 1x3cA19 PHE 18 H 0.03 0.03 0.07 -0.55 8.34 7.92 1x3cA19 PHE 18 HA -0.02 0.20 0.50 -0.75 4.62 4.55 1x3cA19 PHE 18 HB2 -0.01 -0.10 -0.12 -0.04 3.15 2.87 1x3cA19 PHE 18 HB3 -0.02 0.04 -0.13 -0.04 3.06 2.91 1x3cA19 PHE 18 HD2 -0.00 -0.06 -0.04 -0.04 7.28 7.14 1x3cA19 PHE 18 HE2 0.01 -0.04 0.02 -0.04 7.38 7.32 1x3cA19 PHE 18 HZ 0.01 -0.04 0.03 -0.04 7.32 7.27 1x3cA19 PRO 19 HA -0.02 0.00 0.41 -0.51 4.44 4.32 1x3cA19 PRO 19 HB2 0.01 0.07 0.08 -0.04 2.28 2.40 1x3cA19 PRO 19 HB3 0.01 0.02 0.05 -0.04 2.02 2.07 1x3cA19 PRO 19 HG2 0.11 0.05 0.13 -0.04 2.03 2.27 1x3cA19 PRO 19 HG3 0.07 0.05 0.06 -0.04 2.03 2.17 1x3cA19 PRO 19 HD2 0.36 0.13 0.15 -0.04 3.68 4.28 1x3cA19 PRO 19 HD3 0.06 0.15 0.04 -0.04 3.65 3.86 1x3cA19 THR 20 H -0.12 0.12 0.31 -0.55 8.28 8.04 1x3cA19 THR 20 HA -0.58 0.25 0.91 -0.75 4.39 4.22 1x3cA19 THR 20 HB -0.21 0.07 0.09 -0.04 4.32 4.22 1x3cA19 THR 20 HG23 -0.05 0.02 -0.09 -0.04 1.22 1.06 1x3cA19 ARG 21 H -0.19 0.07 0.20 -0.55 8.46 7.99 1x3cA19 ARG 21 HA -0.09 0.00 0.35 -0.75 4.34 3.85 1x3cA19 ARG 21 HB2 -0.03 0.04 0.20 -0.04 1.90 2.07 1x3cA19 ARG 21 HB3 -0.06 -0.02 0.09 -0.04 1.80 1.76 1x3cA19 ARG 21 HG2 -0.25 -0.28 -0.82 -0.04 1.67 0.28 1x3cA19 ARG 21 HG3 -0.22 0.24 -0.44 -0.04 1.67 1.21 1x3cA19 ARG 21 HD2 -0.04 -0.03 -0.08 -0.04 3.22 3.04 1x3cA19 ARG 21 HD3 -0.03 0.00 -0.17 -0.04 3.22 2.98 1x3cA19 TYR 22 H -0.27 0.02 -0.77 -0.55 8.29 6.72 1x3cA19 TYR 22 HA 0.00 0.01 0.34 -0.75 4.56 4.15 1x3cA19 TYR 22 HB2 -0.00 -0.09 0.10 -0.04 3.06 3.03 1x3cA19 TYR 22 HB3 0.00 0.19 0.12 -0.04 2.98 3.25 1x3cA19 TYR 22 HD2 0.01 -0.07 -0.52 -0.04 7.15 6.52 1x3cA19 TYR 22 HE2 0.01 -0.10 -0.09 -0.04 6.85 6.63 1x3cA19 SER 23 H 0.18 0.16 0.11 -0.55 8.46 8.36 1x3cA19 SER 23 HA 0.12 0.13 0.81 -0.75 4.49 4.79 1x3cA19 SER 23 HB2 0.03 0.08 0.03 -0.04 3.95 4.04 1x3cA19 SER 23 HB3 0.05 -0.08 0.07 -0.04 3.93 3.93 1x3cA19 PRO 24 HA 0.11 0.08 0.33 -0.51 4.44 4.45 1x3cA19 PRO 24 HB2 0.11 -0.06 0.16 -0.04 2.28 2.45 1x3cA19 PRO 24 HB3 0.16 0.04 0.10 -0.04 2.02 2.28 1x3cA19 PRO 24 HG2 0.08 0.09 -0.01 -0.04 2.03 2.15 1x3cA19 PRO 24 HG3 0.07 0.01 0.07 -0.04 2.03 2.13 1x3cA19 PRO 24 HD2 0.09 -0.00 0.23 -0.04 3.68 3.95 1x3cA19 PRO 24 HD3 0.14 0.29 0.24 -0.04 3.65 4.28 1x3cA19 TYR 25 H 0.16 0.05 0.10 -0.55 8.29 8.05 1x3cA19 TYR 25 HA -0.01 0.02 0.31 -0.75 4.56 4.13 1x3cA19 TYR 25 HB2 -0.01 0.01 0.09 -0.04 3.06 3.10 1x3cA19 TYR 25 HB3 -0.00 -0.03 0.07 -0.04 2.98 2.97 1x3cA19 TYR 25 HD2 -0.01 -0.03 -0.11 -0.04 7.15 6.96 1x3cA19 TYR 25 HE2 -0.02 -0.02 -0.11 -0.04 6.85 6.67 1x3cA19 ARG 26 H -0.46 0.11 0.08 -0.55 8.46 7.63 1x3cA19 ARG 26 HA -0.21 0.19 0.79 -0.75 4.34 4.36 1x3cA19 ARG 26 HB2 -0.19 -0.03 0.04 -0.04 1.90 1.68 1x3cA19 ARG 26 HB3 -0.10 0.12 -0.13 -0.04 1.80 1.64 1x3cA19 ARG 26 HG2 -0.10 0.02 -0.60 -0.04 1.67 0.95 1x3cA19 ARG 26 HG3 -0.05 -0.08 -0.51 -0.04 1.67 0.99 1x3cA19 ARG 26 HD2 -0.05 -0.00 -0.19 -0.04 3.22 2.93 1x3cA19 ARG 26 HD3 -0.10 -0.07 -0.18 -0.04 3.22 2.83 1x3cA19 PRO 27 HA -0.23 0.06 0.35 -0.51 4.44 4.10 1x3cA19 PRO 27 HB2 -0.33 -0.02 0.03 -0.04 2.28 1.92 1x3cA19 PRO 27 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.03 1x3cA19 PRO 27 HG2 -0.03 0.07 0.05 -0.04 2.03 2.07 1x3cA19 PRO 27 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1x3cA19 PRO 27 HD2 -0.04 0.13 0.35 -0.04 3.68 4.08 1x3cA19 PRO 27 HD3 -0.12 0.26 0.15 -0.04 3.65 3.90 1x3cA19 TYR 28 H -0.03 0.17 -0.53 -0.55 8.29 7.35 1x3cA19 TYR 28 HA 0.02 0.15 0.91 -0.75 4.56 4.89 1x3cA19 TYR 28 HB2 0.04 0.21 0.05 -0.04 3.06 3.32 1x3cA19 TYR 28 HB3 0.06 -0.06 -0.09 -0.04 2.98 2.86 1x3cA19 TYR 28 HD2 0.03 0.09 -0.15 -0.04 7.15 7.07 1x3cA19 TYR 28 HE2 -0.01 -0.04 -0.04 -0.04 6.85 6.72 1x3cA19 ARG 29 H 0.14 0.21 0.04 -0.55 8.46 8.29 1x3cA19 ARG 29 HA 0.08 0.18 0.97 -0.75 4.34 4.81 1x3cA19 ARG 29 HB2 0.07 -0.03 0.04 -0.04 1.90 1.94 1x3cA19 ARG 29 HB3 0.06 0.09 -0.01 -0.04 1.80 1.90 1x3cA19 ARG 29 HG2 0.03 -0.02 -0.11 -0.04 1.67 1.52 1x3cA19 ARG 29 HG3 -0.02 0.13 -0.43 -0.04 1.67 1.31 1x3cA19 ARG 29 HD2 -0.09 0.24 -0.35 -0.04 3.22 2.98 1x3cA19 ARG 29 HD3 0.02 -0.13 -0.27 -0.04 3.22 2.81 1x3cA19 CYS 30 H 0.07 0.41 0.16 -0.55 8.50 8.60 1x3cA19 CYS 30 HA 0.23 -0.11 0.35 -0.75 4.58 4.29 1x3cA19 CYS 30 HB2 0.04 -0.01 0.11 -0.04 2.97 3.07 1x3cA19 CYS 30 HB3 0.09 0.17 0.09 -0.04 2.97 3.28 1x3cA19 VAL 31 H 0.25 0.02 0.21 -0.55 8.24 8.17 1x3cA19 VAL 31 HA 0.07 0.14 0.44 -0.75 4.13 4.03 1x3cA19 VAL 31 HB -0.03 -0.02 -0.02 -0.04 2.12 2.01 1x3cA19 VAL 31 HG13 0.06 0.02 0.06 -0.04 0.97 1.07 1x3cA19 VAL 31 HG23 0.08 -0.06 0.13 -0.04 0.95 1.06 1x3cA19 HIS 32 H 0.12 -0.03 -0.13 -0.55 8.41 7.82 1x3cA19 HIS 32 HA -0.01 -0.06 0.32 -0.75 4.63 4.13 1x3cA19 HIS 32 HB2 -0.04 -0.01 -0.05 -0.04 3.26 3.13 1x3cA19 HIS 32 HB3 -0.06 -0.00 -0.21 -0.04 3.20 2.88 1x3cA19 HIS 32 HD2 -0.08 -0.03 0.02 -0.04 6.97 6.83 1x3cA19 HIS 32 HE1 -0.08 0.02 0.01 -0.04 7.75 7.65 1x3cA19 GLN 33 H 0.04 0.04 0.18 -0.55 8.47 8.19 1x3cA19 GLN 33 HA 0.02 0.18 0.44 -0.75 4.36 4.25 1x3cA19 GLN 33 HB2 0.02 0.02 0.17 -0.04 2.15 2.32 1x3cA19 GLN 33 HB3 0.02 -0.08 0.12 -0.04 2.02 2.04 1x3cA19 GLN 33 HG2 0.04 0.05 0.08 -0.04 2.40 2.52 1x3cA19 GLN 33 HG3 0.03 -0.02 0.03 -0.04 2.39 2.39 1x3cA19 GLN 33 HE21 0.05 0.00 -0.02 -0.04 6.97 6.95 1x3cA19 GLN 33 HE22 0.05 -0.01 -0.06 -0.04 7.69 7.62 1x3cA19 GLY 34 H 0.01 0.02 -0.19 -0.55 8.43 7.72 1x3cA19 GLY 34 HA2 -0.22 0.13 0.54 -0.51 4.01 3.95 1x3cA19 GLY 34 HA3 -0.08 -0.02 0.33 -0.51 4.01 3.72 1x3cA19 CYS 35 H -0.41 0.62 -0.39 -0.55 8.50 7.77 1x3cA19 CYS 35 HA -0.25 -0.02 0.46 -0.75 4.58 4.02 1x3cA19 CYS 35 HB2 0.02 -0.01 -0.50 -0.04 2.97 2.45 1x3cA19 CYS 35 HB3 0.05 0.08 -0.04 -0.04 2.97 3.03 1x3cA19 PHE 36 H -0.20 0.14 0.02 -0.55 8.34 7.75 1x3cA19 PHE 36 HA 0.02 0.29 0.83 -0.75 4.62 4.99 1x3cA19 PHE 36 HB2 -0.00 -0.02 0.17 -0.04 3.15 3.25 1x3cA19 PHE 36 HB3 -0.01 0.02 0.16 -0.04 3.06 3.19 1x3cA19 PHE 36 HD2 0.01 0.04 -0.03 -0.04 7.28 7.27 1x3cA19 PHE 36 HE2 0.02 0.01 -0.02 -0.04 7.38 7.35 1x3cA19 PHE 36 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 1x3cA19 ALA 37 H 0.04 0.24 -0.42 -0.55 8.40 7.71 1x3cA19 ALA 37 HA -0.09 0.19 0.91 -0.75 4.34 4.60 1x3cA19 ALA 37 HB3 -0.13 -0.01 -0.02 -0.04 1.41 1.21 1x3cA19 ALA 38 H -0.34 0.24 0.15 -0.55 8.40 7.90 1x3cA19 ALA 38 HA 0.04 0.09 0.73 -0.75 4.34 4.43 1x3cA19 ALA 38 HB3 -0.06 0.06 -0.04 -0.04 1.41 1.33 1x3cA19 PHE 39 H 0.28 0.29 0.13 -0.55 8.34 8.49 1x3cA19 PHE 39 HA -0.03 0.19 0.94 -0.75 4.62 4.97 1x3cA19 PHE 39 HB2 -0.04 0.05 -0.15 -0.04 3.15 2.97 1x3cA19 PHE 39 HB3 -0.02 -0.14 -0.08 -0.04 3.06 2.78 1x3cA19 PHE 39 HD2 -0.11 -0.07 -0.15 -0.04 7.28 6.91 1x3cA19 PHE 39 HE2 -0.45 -0.02 -0.09 -0.04 7.38 6.78 1x3cA19 PHE 39 HZ 0.07 -0.01 -0.04 -0.04 7.32 7.31 1x3cA19 THR 40 H 0.11 0.10 0.13 -0.55 8.28 8.08 1x3cA19 THR 40 HA 0.06 0.17 0.58 -0.75 4.39 4.45 1x3cA19 THR 40 HB 0.07 -0.12 0.12 -0.04 4.32 4.35 1x3cA19 THR 40 HG23 0.05 0.02 -0.04 -0.04 1.22 1.22 1x3cA19 ILE 41 H 0.12 0.02 0.03 -0.55 8.25 7.87 1x3cA19 ILE 41 HA 0.10 0.19 0.65 -0.75 4.18 4.36 1x3cA19 ILE 41 HB 0.04 -0.19 0.05 -0.04 1.89 1.75 1x3cA19 ILE 41 HG12 0.05 0.10 0.00 -0.04 1.49 1.61 1x3cA19 ILE 41 HG13 0.07 -0.06 0.08 -0.04 1.21 1.26 1x3cA19 ILE 41 HG23 0.02 -0.03 0.07 -0.04 0.93 0.96 1x3cA19 ILE 41 HD13 0.05 0.02 0.03 -0.04 0.88 0.93 1x3cA19 GLN 42 H 0.04 0.19 0.15 -0.55 8.47 8.31 1x3cA19 GLN 42 HA -0.65 0.18 0.35 -0.75 4.36 3.49 1x3cA19 GLN 42 HB2 0.03 0.09 0.10 -0.04 2.15 2.33 1x3cA19 GLN 42 HB3 -0.04 -0.05 0.12 -0.04 2.02 2.00 1x3cA19 GLN 42 HG2 -0.20 -0.03 -0.26 -0.04 2.40 1.87 1x3cA19 GLN 42 HG3 -0.42 0.05 0.01 -0.04 2.39 2.00 1x3cA19 GLN 42 HE21 -0.11 0.02 -0.03 -0.04 6.97 6.81 1x3cA19 GLN 42 HE22 -0.04 0.02 -0.01 -0.04 7.69 7.62 1x3cA19 GLN 43 H -0.06 0.08 -0.10 -0.55 8.47 7.85 1x3cA19 GLN 43 HA -0.10 0.15 0.44 -0.75 4.36 4.10 1x3cA19 GLN 43 HB2 -0.04 0.08 0.09 -0.04 2.15 2.24 1x3cA19 GLN 43 HB3 -0.03 -0.06 0.11 -0.04 2.02 1.99 1x3cA19 GLN 43 HG2 -0.02 0.06 -0.04 -0.04 2.40 2.35 1x3cA19 GLN 43 HG3 -0.05 -0.02 -0.36 -0.04 2.39 1.92 1x3cA19 GLN 43 HE21 -0.03 0.04 -0.00 -0.04 6.97 6.94 1x3cA19 GLN 43 HE22 -0.03 0.01 0.00 -0.04 7.69 7.64 1x3cA19 ASN 44 H -0.05 0.07 -0.18 -0.55 8.53 7.83 1x3cA19 ASN 44 HA -0.09 0.07 0.30 -0.75 4.76 4.28 1x3cA19 ASN 44 HB2 0.06 -0.06 0.05 -0.04 2.88 2.89 1x3cA19 ASN 44 HB3 0.20 0.06 0.00 -0.04 2.79 3.01 1x3cA19 ASN 44 HD21 0.07 0.04 0.02 -0.04 7.03 7.12 1x3cA19 ASN 44 HD22 0.17 0.03 0.04 -0.04 7.74 7.94 1x3cA19 LEU 45 H -0.23 0.11 -1.23 -0.55 8.37 6.47 1x3cA19 LEU 45 HA -1.02 0.06 0.52 -0.75 4.35 3.16 1x3cA19 LEU 45 HB2 -0.16 -0.02 -0.05 -0.04 1.64 1.37 1x3cA19 LEU 45 HB3 -0.37 0.24 0.07 -0.04 1.64 1.54 1x3cA19 LEU 45 HG -0.04 -0.01 -0.27 -0.04 1.64 1.28 1x3cA19 LEU 45 HD13 0.09 -0.02 -0.09 -0.04 0.93 0.87 1x3cA19 LEU 45 HD23 -0.51 -0.01 -0.07 -0.04 0.89 0.26 1x3cA19 ILE 46 H -0.19 0.52 -0.04 -0.55 8.25 7.98 1x3cA19 ILE 46 HA -0.02 0.07 0.47 -0.75 4.18 3.94 1x3cA19 ILE 46 HB -0.10 0.18 0.30 -0.04 1.89 2.23 1x3cA19 ILE 46 HG12 -0.08 -0.02 0.04 -0.04 1.49 1.39 1x3cA19 ILE 46 HG13 -0.12 0.05 0.05 -0.04 1.21 1.14 1x3cA19 ILE 46 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 1x3cA19 ILE 46 HD13 -0.09 -0.02 0.01 -0.04 0.88 0.73 1x3cA19 LEU 47 H -0.11 0.30 -0.02 -0.55 8.37 7.99 1x3cA19 LEU 47 HA -0.04 0.06 0.29 -0.75 4.35 3.91 1x3cA19 LEU 47 HB2 -0.08 0.07 -0.07 -0.04 1.64 1.52 1x3cA19 LEU 47 HB3 -0.04 0.04 0.01 -0.04 1.64 1.61 1x3cA19 LEU 47 HG -0.04 0.02 -0.02 -0.04 1.64 1.57 1x3cA19 LEU 47 HD13 -0.05 0.02 0.01 -0.04 0.93 0.87 1x3cA19 LEU 47 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 1x3cA19 HIS 48 H -0.21 0.20 -0.73 -0.55 8.41 7.12 1x3cA19 HIS 48 HA -0.13 0.03 0.32 -0.75 4.63 4.09 1x3cA19 HIS 48 HB2 -0.78 0.03 0.05 -0.04 3.26 2.53 1x3cA19 HIS 48 HB3 -0.45 0.35 0.06 -0.04 3.20 3.11 1x3cA19 HIS 48 HD2 0.23 0.01 -0.02 -0.04 6.97 7.15 1x3cA19 HIS 48 HE1 -0.11 -0.00 -0.06 -0.04 7.75 7.53 1x3cA19 TYR 49 H 0.12 0.54 -0.15 -0.55 8.29 8.25 1x3cA19 TYR 49 HA -0.03 -0.04 0.46 -0.75 4.56 4.20 1x3cA19 TYR 49 HB2 0.01 0.16 0.14 -0.04 3.06 3.33 1x3cA19 TYR 49 HB3 0.05 0.19 -0.18 -0.04 2.98 3.00 1x3cA19 TYR 49 HD2 0.14 0.11 0.01 -0.04 7.15 7.37 1x3cA19 TYR 49 HE2 0.15 -0.02 0.01 -0.04 6.85 6.95 1x3cA19 GLN 50 H 0.00 0.32 -0.35 -0.55 8.47 7.89 1x3cA19 GLN 50 HA 0.01 -0.03 0.72 -0.75 4.36 4.31 1x3cA19 GLN 50 HB2 -0.02 -0.01 0.06 -0.04 2.15 2.14 1x3cA19 GLN 50 HB3 -0.02 -0.03 0.04 -0.04 2.02 1.98 1x3cA19 GLN 50 HG2 0.01 0.09 -0.19 -0.04 2.40 2.28 1x3cA19 GLN 50 HG3 0.02 0.05 -0.12 -0.04 2.39 2.29 1x3cA19 GLN 50 HE21 -0.02 -0.03 -0.10 -0.04 6.97 6.78 1x3cA19 GLN 50 HE22 -0.02 -0.03 -0.07 -0.04 7.69 7.53 1x3cA19 ALA 51 H -0.13 0.35 -0.13 -0.55 8.40 7.95 1x3cA19 ALA 51 HA -0.07 0.15 0.81 -0.75 4.34 4.48 1x3cA19 ALA 51 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.29 1x3cA19 VAL 52 H -0.36 0.46 0.09 -0.55 8.24 7.88 1x3cA19 VAL 52 HA -0.29 0.17 0.82 -0.75 4.13 4.08 1x3cA19 VAL 52 HB -1.26 0.01 0.18 -0.04 2.12 1.01 1x3cA19 VAL 52 HG13 -0.71 -0.01 -0.09 -0.04 0.97 0.11 1x3cA19 VAL 52 HG23 -0.47 -0.05 -0.03 -0.04 0.95 0.36 1x3cA19 HIS 53 H -0.50 0.17 0.09 -0.55 8.41 7.63 1x3cA19 HIS 53 HA -0.09 0.19 0.78 -0.75 4.63 4.76 1x3cA19 HIS 53 HB2 0.05 0.08 0.08 -0.04 3.26 3.42 1x3cA19 HIS 53 HB3 -0.07 -0.02 0.12 -0.04 3.20 3.19 1x3cA19 HIS 53 HD2 -0.26 0.06 -0.10 -0.04 6.97 6.62 1x3cA19 HIS 53 HE1 -0.35 -0.04 -0.05 -0.04 7.75 7.27 1x3cA19 LYS 54 H -0.08 -0.06 -0.66 -0.55 8.42 7.06 1x3cA19 LYS 54 HA -0.01 0.13 0.35 -0.75 4.32 4.04 1x3cA19 LYS 54 HB2 -0.01 -0.02 -0.32 -0.04 1.87 1.48 1x3cA19 LYS 54 HB3 -0.00 -0.06 0.20 -0.04 1.79 1.88 1x3cA19 LYS 54 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.42 1x3cA19 LYS 54 HG3 -0.04 0.11 -0.11 -0.04 1.46 1.38 1x3cA19 LYS 54 HD2 -0.02 -0.05 -0.05 -0.04 1.69 1.53 1x3cA19 LYS 54 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.55 1x3cA19 LYS 54 HE2 -0.05 0.06 -0.07 -0.04 2.99 2.89 1x3cA19 LYS 54 HE3 -0.05 0.03 -0.26 -0.04 2.99 2.67 1x3cA19 SER 55 H 0.09 0.63 -0.14 -0.55 8.46 8.49 1x3cA19 SER 55 HA 0.03 0.06 0.60 -0.75 4.49 4.43 1x3cA19 SER 55 HB2 0.04 -0.20 0.18 -0.04 3.95 3.93 1x3cA19 SER 55 HB3 0.06 0.20 -0.10 -0.04 3.93 4.05 1x3cA19 ASP 56 H -0.00 0.10 0.11 -0.55 8.40 8.06 1x3cA19 ASP 56 HA -0.05 0.13 0.65 -0.75 4.63 4.62 1x3cA19 ASP 56 HB2 -0.04 -0.00 0.04 -0.04 2.71 2.66 1x3cA19 ASP 56 HB3 -0.05 0.00 0.02 -0.04 2.70 2.63 1x3cA19 LEU 57 H -0.19 0.13 0.16 -0.55 8.37 7.93 1x3cA19 LEU 57 HA -0.58 0.21 0.94 -0.75 4.35 4.17 1x3cA19 LEU 57 HB2 -0.57 0.08 0.09 -0.04 1.64 1.19 1x3cA19 LEU 57 HB3 -1.51 -0.01 -0.01 -0.04 1.64 0.08 1x3cA19 LEU 57 HG -0.21 -0.11 0.12 -0.04 1.64 1.40 1x3cA19 LEU 57 HD13 -0.17 0.08 -0.11 -0.04 0.93 0.69 1x3cA19 LEU 57 HD23 -0.03 -0.01 -0.01 -0.04 0.89 0.79 1x3cA19 PRO 58 HA -0.09 0.07 0.44 -0.51 4.44 4.34 1x3cA19 PRO 58 HB2 -0.03 0.03 0.02 -0.04 2.28 2.26 1x3cA19 PRO 58 HB3 -0.06 0.03 0.11 -0.04 2.02 2.06 1x3cA19 PRO 58 HG2 -0.06 0.03 0.04 -0.04 2.03 1.99 1x3cA19 PRO 58 HG3 -0.07 0.04 0.08 -0.04 2.03 2.03 1x3cA19 PRO 58 HD2 -0.38 0.07 0.23 -0.04 3.68 3.56 1x3cA19 PRO 58 HD3 -0.24 0.17 0.20 -0.04 3.65 3.74 1x3cA19 ALA 59 H -0.05 0.24 0.22 -0.55 8.40 8.27 1x3cA19 ALA 59 HA -0.31 0.08 0.39 -0.75 4.34 3.75 1x3cA19 ALA 59 HB3 -0.18 0.02 -0.16 -0.04 1.41 1.04 1x3cA19 PHE 60 H -0.80 0.27 0.14 -0.55 8.34 7.40 1x3cA19 PHE 60 HA -0.00 0.16 0.91 -0.75 4.62 4.93 1x3cA19 PHE 60 HB2 0.00 0.02 0.01 -0.04 3.15 3.14 1x3cA19 PHE 60 HB3 0.00 0.07 -0.04 -0.04 3.06 3.04 1x3cA19 PHE 60 HD2 0.01 0.02 -0.17 -0.04 7.28 7.10 1x3cA19 PHE 60 HE2 0.02 0.03 -0.02 -0.04 7.38 7.37 1x3cA19 PHE 60 HZ 0.02 0.04 -0.00 -0.04 7.32 7.33 1x3cA19 SER 61 H 0.15 0.18 0.13 -0.55 8.46 8.37 1x3cA19 SER 61 HA 0.07 0.01 0.34 -0.75 4.49 4.14 1x3cA19 SER 61 HB2 0.12 0.00 0.05 -0.04 3.95 4.07 1x3cA19 SER 61 HB3 0.20 0.11 -0.05 -0.04 3.93 4.16 1x3cA19 ALA 62 H 0.01 0.04 -0.36 -0.55 8.40 7.54 1x3cA19 ALA 62 HA -0.01 0.27 0.87 -0.75 4.34 4.71 1x3cA19 ALA 62 HB3 -0.08 0.03 -0.05 -0.04 1.41 1.27 1x3cA19 GLU 63 H 0.01 0.02 -0.14 -0.55 8.60 7.94 1x3cA19 GLU 63 HA -0.01 0.16 0.54 -0.75 4.29 4.23 1x3cA19 GLU 63 HB2 -0.00 0.06 0.19 -0.04 2.09 2.30 1x3cA19 GLU 63 HB3 -0.00 0.00 0.07 -0.04 1.99 2.02 1x3cA19 GLU 63 HG2 0.01 -0.10 0.03 -0.04 2.34 2.25 1x3cA19 GLU 63 HG3 0.01 0.06 -0.11 -0.04 2.34 2.25 1x3cA19 VAL 64 H -0.00 0.36 -1.01 -0.55 8.24 7.04 1x3cA19 VAL 64 HA 0.01 0.22 0.71 -0.75 4.13 4.31 1x3cA19 VAL 64 HB 0.01 0.01 0.02 -0.04 2.12 2.11 1x3cA19 VAL 64 HG13 0.01 0.01 -0.01 -0.04 0.97 0.94 1x3cA19 VAL 64 HG23 0.02 0.02 -0.25 -0.04 0.95 0.70 1x3cA19 GLU 65 H -0.00 0.09 -0.48 -0.55 8.60 7.66 1x3cA19 GLU 65 HA -0.01 -0.01 0.33 -0.75 4.29 3.84 1x3cA19 GLU 65 HB2 -0.01 -0.02 0.07 -0.04 2.09 2.10 1x3cA19 GLU 65 HB3 -0.00 0.01 0.10 -0.04 1.99 2.05 1x3cA19 GLU 65 HG2 -0.00 0.02 -0.21 -0.04 2.34 2.10 1x3cA19 GLU 65 HG3 -0.01 -0.00 -0.02 -0.04 2.34 2.27 1x3cA19 GLU 66 H -0.00 0.10 0.28 -0.55 8.60 8.43 1x3cA19 GLU 66 HA 0.00 0.14 0.83 -0.75 4.29 4.50 1x3cA19 GLU 66 HB2 0.00 0.01 0.04 -0.04 2.09 2.11 1x3cA19 GLU 66 HB3 0.00 0.02 0.00 -0.04 1.99 1.98 1x3cA19 GLU 66 HG2 0.00 0.12 -0.48 -0.04 2.34 1.94 1x3cA19 GLU 66 HG3 0.01 -0.06 -0.06 -0.04 2.34 2.19 1x3cA19 GLU 67 H 0.00 0.18 0.13 -0.55 8.60 8.37 1x3cA19 GLU 67 HA 0.00 0.10 0.84 -0.75 4.29 4.47 1x3cA19 GLU 67 HB2 0.00 0.00 0.04 -0.04 2.09 2.09 1x3cA19 GLU 67 HB3 0.00 0.03 0.11 -0.04 1.99 2.09 1x3cA19 GLU 67 HG2 0.00 -0.06 0.06 -0.04 2.34 2.30 1x3cA19 GLU 67 HG3 0.00 -0.00 -0.00 -0.04 2.34 2.30 1x3cA19 SER 68 H 0.00 0.11 0.16 -0.55 8.46 8.19 1x3cA19 SER 68 HA 0.01 0.03 0.32 -0.75 4.49 4.09 1x3cA19 SER 68 HB2 0.00 -0.09 -0.10 -0.04 3.95 3.72 1x3cA19 SER 68 HB3 0.01 0.22 0.22 -0.04 3.93 4.33 1x3cA19 GLY 69 H 0.00 -0.02 -0.17 -0.55 8.43 7.70 1x3cA19 GLY 69 HA2 0.01 0.09 0.31 -0.51 4.01 3.91 1x3cA19 GLY 69 HA3 0.01 -0.02 0.30 -0.51 4.01 3.79 1x3cA19 PRO 70 HA 0.02 0.10 0.38 -0.51 4.44 4.42 1x3cA19 PRO 70 HB2 0.03 -0.10 0.16 -0.04 2.28 2.32 1x3cA19 PRO 70 HB3 0.03 0.07 0.13 -0.04 2.02 2.21 1x3cA19 PRO 70 HG2 0.02 0.01 -0.04 -0.04 2.03 1.98 1x3cA19 PRO 70 HG3 0.02 0.06 0.06 -0.04 2.03 2.14 1x3cA19 PRO 70 HD2 0.01 0.07 0.14 -0.04 3.68 3.86 1x3cA19 PRO 70 HD3 0.01 0.15 0.14 -0.04 3.65 3.91 1x3cA19 SER 71 H 0.03 0.10 0.13 -0.55 8.46 8.17 1x3cA19 SER 71 HA 0.03 -0.03 0.32 -0.75 4.49 4.05 1x3cA19 SER 71 HB2 0.02 -0.09 -0.10 -0.04 3.95 3.74 1x3cA19 SER 71 HB3 0.02 0.25 0.04 -0.04 3.93 4.20 1x3cA19 SER 72 H 0.02 -0.02 -0.09 -0.55 8.46 7.82 1x3cA19 SER 72 HA 0.01 0.19 0.48 -0.75 4.49 4.42 1x3cA19 SER 72 HB2 0.02 0.11 0.01 -0.04 3.95 4.05 1x3cA19 SER 72 HB3 0.02 -0.06 0.07 -0.04 3.93 3.91 1x3cA19 GLY 73 H 0.02 -0.06 -0.08 -0.55 8.43 7.77 1x3cA19 GLY 73 HA2 0.02 0.02 0.09 -0.51 4.01 3.64 1x3cA19 GLY 73 HA3 0.02 0.31 0.72 -0.51 4.01 4.55