============================================================================= 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 -10.420 10.399 1.814 -99.200 -91.000 TYR 22 0.840 -4.803 12.060 10.368 -99.200 -91.000 TYR 25 0.840 -3.588 2.796 17.551 -99.200 -91.000 TYR 28 0.840 -6.093 -4.444 11.137 -99.200 -91.000 HIS 32 0.900 3.625 -14.061 17.069 -99.200 -91.000 PHE 36 1.000 10.794 -4.545 19.008 -99.200 -91.000 PHE 39 1.000 2.875 -2.946 8.487 -99.200 -91.000 HIS 48 0.900 5.086 -7.197 9.612 -99.200 -91.000 TYR 49 0.840 1.547 -11.301 11.097 -99.200 -91.000 HIS 53 0.900 6.650 -12.470 11.570 -99.200 -91.000 PHE 60 1.000 -6.898 -18.305 7.358 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3cA5 GLY 1 HA2 -0.00 -0.05 0.17 -0.51 4.01 3.62 1x3cA5 GLY 1 HA3 -0.00 -0.03 0.17 -0.51 4.01 3.64 1x3cA5 SER 2 H -0.00 0.18 0.16 -0.55 8.46 8.26 1x3cA5 SER 2 HA -0.00 0.16 0.65 -0.75 4.49 4.54 1x3cA5 SER 2 HB2 -0.00 -0.05 -0.06 -0.04 3.95 3.81 1x3cA5 SER 2 HB3 -0.00 -0.04 0.12 -0.04 3.93 3.97 1x3cA5 SER 3 H -0.00 0.30 0.22 -0.55 8.46 8.43 1x3cA5 SER 3 HA -0.00 0.08 0.46 -0.75 4.49 4.27 1x3cA5 SER 3 HB2 -0.00 -0.04 0.11 -0.04 3.95 3.99 1x3cA5 SER 3 HB3 -0.00 0.20 -0.00 -0.04 3.93 4.09 1x3cA5 GLY 4 H -0.00 0.26 0.20 -0.55 8.43 8.34 1x3cA5 GLY 4 HA2 -0.00 0.10 0.63 -0.51 4.01 4.23 1x3cA5 GLY 4 HA3 -0.00 0.06 0.30 -0.51 4.01 3.87 1x3cA5 SER 5 H -0.00 0.20 0.20 -0.55 8.46 8.32 1x3cA5 SER 5 HA -0.00 0.22 0.92 -0.75 4.49 4.87 1x3cA5 SER 5 HB2 -0.00 0.01 0.04 -0.04 3.95 3.96 1x3cA5 SER 5 HB3 -0.00 0.04 -0.08 -0.04 3.93 3.85 1x3cA5 SER 6 H -0.00 0.23 0.16 -0.55 8.46 8.30 1x3cA5 SER 6 HA -0.00 0.11 0.92 -0.75 4.49 4.76 1x3cA5 SER 6 HB2 -0.00 -0.03 0.07 -0.04 3.95 3.94 1x3cA5 SER 6 HB3 -0.00 0.12 0.02 -0.04 3.93 4.03 1x3cA5 GLY 7 H -0.00 0.09 0.11 -0.55 8.43 8.08 1x3cA5 GLY 7 HA2 -0.00 0.14 0.53 -0.51 4.01 4.17 1x3cA5 GLY 7 HA3 -0.00 -0.02 0.33 -0.51 4.01 3.81 1x3cA5 ARG 8 H -0.00 0.16 0.09 -0.55 8.46 8.15 1x3cA5 ARG 8 HA -0.00 0.19 0.92 -0.75 4.34 4.69 1x3cA5 ARG 8 HB2 -0.00 0.01 -0.07 -0.04 1.90 1.80 1x3cA5 ARG 8 HB3 -0.00 -0.02 0.16 -0.04 1.80 1.90 1x3cA5 ARG 8 HG2 -0.00 -0.03 -0.03 -0.04 1.67 1.57 1x3cA5 ARG 8 HG3 -0.00 0.06 -0.04 -0.04 1.67 1.65 1x3cA5 ARG 8 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 1x3cA5 ARG 8 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 1x3cA5 LYS 9 H -0.00 0.23 0.09 -0.55 8.42 8.18 1x3cA5 LYS 9 HA -0.00 0.21 0.93 -0.75 4.32 4.70 1x3cA5 LYS 9 HB2 -0.00 -0.00 -0.04 -0.04 1.87 1.79 1x3cA5 LYS 9 HB3 -0.00 0.05 0.03 -0.04 1.79 1.83 1x3cA5 LYS 9 HG2 -0.00 0.00 -0.07 -0.04 1.46 1.35 1x3cA5 LYS 9 HG3 -0.00 0.12 -0.12 -0.04 1.46 1.41 1x3cA5 LYS 9 HD2 -0.00 -0.23 -0.61 -0.04 1.69 0.81 1x3cA5 LYS 9 HD3 -0.00 0.05 -0.17 -0.04 1.68 1.52 1x3cA5 LYS 9 HE2 -0.00 0.08 -0.09 -0.04 2.99 2.94 1x3cA5 LYS 9 HE3 -0.00 -0.08 -0.06 -0.04 2.99 2.81 1x3cA5 LYS 10 H -0.00 0.17 0.15 -0.55 8.42 8.19 1x3cA5 LYS 10 HA -0.00 0.26 0.95 -0.75 4.32 4.77 1x3cA5 LYS 10 HB2 -0.00 -0.04 0.08 -0.04 1.87 1.87 1x3cA5 LYS 10 HB3 -0.00 0.04 -0.12 -0.04 1.79 1.67 1x3cA5 LYS 10 HG2 -0.00 0.08 -0.02 -0.04 1.46 1.47 1x3cA5 LYS 10 HG3 -0.00 -0.03 -0.16 -0.04 1.46 1.23 1x3cA5 LYS 10 HD2 -0.00 -0.01 -0.04 -0.04 1.69 1.59 1x3cA5 LYS 10 HD3 -0.00 0.01 -0.06 -0.04 1.68 1.60 1x3cA5 LYS 10 HE2 0.00 -0.00 -0.03 -0.04 2.99 2.92 1x3cA5 LYS 10 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 1x3cA5 PRO 11 HA -0.00 0.07 0.38 -0.51 4.44 4.38 1x3cA5 PRO 11 HB2 -0.00 0.03 0.12 -0.04 2.28 2.39 1x3cA5 PRO 11 HB3 -0.00 0.02 0.08 -0.04 2.02 2.08 1x3cA5 PRO 11 HG2 -0.00 0.02 0.11 -0.04 2.03 2.12 1x3cA5 PRO 11 HG3 -0.00 0.04 0.09 -0.04 2.03 2.12 1x3cA5 PRO 11 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 1x3cA5 PRO 11 HD3 -0.00 0.18 0.16 -0.04 3.65 3.96 1x3cA5 VAL 12 H -0.00 0.35 0.31 -0.55 8.24 8.35 1x3cA5 VAL 12 HA -0.00 -0.03 0.36 -0.75 4.13 3.71 1x3cA5 VAL 12 HB -0.00 -0.01 0.13 -0.04 2.12 2.20 1x3cA5 VAL 12 HG13 -0.00 -0.02 0.13 -0.04 0.97 1.03 1x3cA5 VAL 12 HG23 -0.01 0.01 -0.07 -0.04 0.95 0.84 1x3cA5 SER 13 H -0.00 0.07 0.26 -0.55 8.46 8.24 1x3cA5 SER 13 HA -0.00 0.11 0.71 -0.75 4.49 4.55 1x3cA5 SER 13 HB2 -0.00 -0.16 0.17 -0.04 3.95 3.92 1x3cA5 SER 13 HB3 -0.00 0.07 0.11 -0.04 3.93 4.06 1x3cA5 GLN 14 H -0.01 0.04 0.13 -0.55 8.47 8.08 1x3cA5 GLN 14 HA -0.01 0.04 0.32 -0.75 4.36 3.96 1x3cA5 GLN 14 HB2 -0.02 -0.02 0.19 -0.04 2.15 2.26 1x3cA5 GLN 14 HB3 -0.01 -0.01 0.16 -0.04 2.02 2.12 1x3cA5 GLN 14 HG2 -0.01 0.01 -0.43 -0.04 2.40 1.93 1x3cA5 GLN 14 HG3 -0.00 0.04 -0.05 -0.04 2.39 2.34 1x3cA5 GLN 14 HE21 0.00 0.02 0.02 -0.04 6.97 6.97 1x3cA5 GLN 14 HE22 0.00 0.01 0.01 -0.04 7.69 7.67 1x3cA5 SER 15 H -0.03 0.03 0.20 -0.55 8.46 8.12 1x3cA5 SER 15 HA -0.02 0.24 0.87 -0.75 4.49 4.83 1x3cA5 SER 15 HB2 -0.04 -0.05 0.13 -0.04 3.95 3.95 1x3cA5 SER 15 HB3 -0.05 0.01 0.00 -0.04 3.93 3.85 1x3cA5 LEU 16 H -0.05 0.04 0.16 -0.55 8.37 7.97 1x3cA5 LEU 16 HA -0.06 0.18 0.60 -0.75 4.35 4.31 1x3cA5 LEU 16 HB2 -0.21 0.03 -0.06 -0.04 1.64 1.36 1x3cA5 LEU 16 HB3 -0.37 -0.18 0.17 -0.04 1.64 1.22 1x3cA5 LEU 16 HG -0.12 0.20 0.07 -0.04 1.64 1.75 1x3cA5 LEU 16 HD13 -0.11 -0.00 -0.22 -0.04 0.93 0.56 1x3cA5 LEU 16 HD23 -0.37 0.03 0.02 -0.04 0.89 0.52 1x3cA5 GLU 17 H -0.03 0.12 0.16 -0.55 8.60 8.29 1x3cA5 GLU 17 HA 0.03 0.20 0.88 -0.75 4.29 4.65 1x3cA5 GLU 17 HB2 0.10 0.01 0.06 -0.04 2.09 2.21 1x3cA5 GLU 17 HB3 0.08 0.02 -0.02 -0.04 1.99 2.03 1x3cA5 GLU 17 HG2 0.30 -0.03 0.08 -0.04 2.34 2.65 1x3cA5 GLU 17 HG3 0.38 0.03 -0.20 -0.04 2.34 2.50 1x3cA5 PHE 18 H -0.14 0.02 0.10 -0.55 8.34 7.76 1x3cA5 PHE 18 HA 0.02 0.24 0.89 -0.75 4.62 5.02 1x3cA5 PHE 18 HB2 0.04 0.01 -0.10 -0.04 3.15 3.05 1x3cA5 PHE 18 HB3 0.03 -0.00 -0.16 -0.04 3.06 2.89 1x3cA5 PHE 18 HD2 0.03 -0.15 -0.46 -0.04 7.28 6.67 1x3cA5 PHE 18 HE2 0.02 0.16 -0.06 -0.04 7.38 7.46 1x3cA5 PHE 18 HZ 0.02 0.02 -0.02 -0.04 7.32 7.29 1x3cA5 PRO 19 HA -0.05 0.10 0.42 -0.51 4.44 4.40 1x3cA5 PRO 19 HB2 0.06 0.07 0.01 -0.04 2.28 2.38 1x3cA5 PRO 19 HB3 0.03 0.03 0.09 -0.04 2.02 2.12 1x3cA5 PRO 19 HG2 0.13 -0.07 0.18 -0.04 2.03 2.23 1x3cA5 PRO 19 HG3 0.08 0.06 0.10 -0.04 2.03 2.22 1x3cA5 PRO 19 HD2 0.22 0.13 0.19 -0.04 3.68 4.18 1x3cA5 PRO 19 HD3 0.09 0.17 0.16 -0.04 3.65 4.03 1x3cA5 THR 20 H 0.24 0.05 0.05 -0.55 8.28 8.06 1x3cA5 THR 20 HA 0.18 0.23 0.85 -0.75 4.39 4.90 1x3cA5 THR 20 HB 0.09 0.03 -0.09 -0.04 4.32 4.32 1x3cA5 THR 20 HG23 0.12 0.01 0.07 -0.04 1.22 1.39 1x3cA5 ARG 21 H 0.23 0.18 0.22 -0.55 8.46 8.55 1x3cA5 ARG 21 HA -0.08 0.06 0.38 -0.75 4.34 3.95 1x3cA5 ARG 21 HB2 0.14 0.14 -0.32 -0.04 1.90 1.82 1x3cA5 ARG 21 HB3 0.27 0.08 -0.04 -0.04 1.80 2.08 1x3cA5 ARG 21 HG2 0.05 -0.07 0.12 -0.04 1.67 1.72 1x3cA5 ARG 21 HG3 -0.13 0.01 0.19 -0.04 1.67 1.70 1x3cA5 ARG 21 HD2 0.05 0.00 0.00 -0.04 3.22 3.23 1x3cA5 ARG 21 HD3 -0.10 -0.02 0.03 -0.04 3.22 3.09 1x3cA5 TYR 22 H 0.21 0.10 0.12 -0.55 8.29 8.16 1x3cA5 TYR 22 HA -0.02 0.02 0.33 -0.75 4.56 4.13 1x3cA5 TYR 22 HB2 -0.02 0.01 0.09 -0.04 3.06 3.10 1x3cA5 TYR 22 HB3 -0.06 0.00 0.13 -0.04 2.98 3.01 1x3cA5 TYR 22 HD2 -0.01 -0.08 -0.09 -0.04 7.15 6.93 1x3cA5 TYR 22 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 1x3cA5 SER 23 H -0.03 0.10 0.11 -0.55 8.46 8.09 1x3cA5 SER 23 HA -0.18 0.23 0.92 -0.75 4.49 4.71 1x3cA5 SER 23 HB2 -0.06 0.13 0.08 -0.04 3.95 4.06 1x3cA5 SER 23 HB3 -0.02 -0.05 0.09 -0.04 3.93 3.91 1x3cA5 PRO 24 HA -0.31 0.06 0.40 -0.51 4.44 4.08 1x3cA5 PRO 24 HB2 -0.07 0.03 -0.05 -0.04 2.28 2.16 1x3cA5 PRO 24 HB3 -0.35 0.00 0.03 -0.04 2.02 1.66 1x3cA5 PRO 24 HG2 -0.08 -0.04 0.11 -0.04 2.03 1.98 1x3cA5 PRO 24 HG3 -0.17 0.04 0.04 -0.04 2.03 1.90 1x3cA5 PRO 24 HD2 -0.22 0.11 0.31 -0.04 3.68 3.84 1x3cA5 PRO 24 HD3 -0.86 0.28 -0.10 -0.04 3.65 2.93 1x3cA5 TYR 25 H -0.01 0.13 0.01 -0.55 8.29 7.87 1x3cA5 TYR 25 HA -0.05 0.24 0.84 -0.75 4.56 4.84 1x3cA5 TYR 25 HB2 -0.04 0.03 -0.09 -0.04 3.06 2.92 1x3cA5 TYR 25 HB3 -0.04 -0.02 -0.04 -0.04 2.98 2.84 1x3cA5 TYR 25 HD2 -0.02 0.01 -0.15 -0.04 7.15 6.94 1x3cA5 TYR 25 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 1x3cA5 ARG 26 H -1.54 0.17 0.01 -0.55 8.46 6.55 1x3cA5 ARG 26 HA -0.25 0.19 0.86 -0.75 4.34 4.38 1x3cA5 ARG 26 HB2 -0.48 -0.02 0.10 -0.04 1.90 1.46 1x3cA5 ARG 26 HB3 -0.22 0.26 -0.09 -0.04 1.80 1.71 1x3cA5 ARG 26 HG2 -0.26 -0.09 -0.33 -0.04 1.67 0.96 1x3cA5 ARG 26 HG3 -0.22 0.04 -0.17 -0.04 1.67 1.29 1x3cA5 ARG 26 HD2 -0.13 0.05 -0.48 -0.04 3.22 2.61 1x3cA5 ARG 26 HD3 -0.10 -0.00 -0.51 -0.04 3.22 2.57 1x3cA5 PRO 27 HA 0.17 0.06 0.35 -0.51 4.44 4.51 1x3cA5 PRO 27 HB2 -0.08 -0.00 0.07 -0.04 2.28 2.22 1x3cA5 PRO 27 HB3 0.10 -0.01 0.08 -0.04 2.02 2.15 1x3cA5 PRO 27 HG2 0.28 0.13 0.07 -0.04 2.03 2.46 1x3cA5 PRO 27 HG3 0.12 -0.01 0.08 -0.04 2.03 2.18 1x3cA5 PRO 27 HD2 0.01 0.10 0.38 -0.04 3.68 4.13 1x3cA5 PRO 27 HD3 0.02 0.18 -0.05 -0.04 3.65 3.75 1x3cA5 TYR 28 H 0.02 0.21 -0.71 -0.55 8.29 7.26 1x3cA5 TYR 28 HA 0.01 0.14 0.89 -0.75 4.56 4.84 1x3cA5 TYR 28 HB2 0.03 0.12 -0.20 -0.04 3.06 2.97 1x3cA5 TYR 28 HB3 0.06 -0.08 -0.19 -0.04 2.98 2.73 1x3cA5 TYR 28 HD2 0.02 0.06 -0.16 -0.04 7.15 7.02 1x3cA5 TYR 28 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1x3cA5 ARG 29 H 0.04 0.22 0.06 -0.55 8.46 8.23 1x3cA5 ARG 29 HA -0.02 0.14 0.90 -0.75 4.34 4.60 1x3cA5 ARG 29 HB2 0.01 -0.05 -0.04 -0.04 1.90 1.78 1x3cA5 ARG 29 HB3 0.00 0.15 -0.05 -0.04 1.80 1.86 1x3cA5 ARG 29 HG2 -0.07 0.06 -0.02 -0.04 1.67 1.60 1x3cA5 ARG 29 HG3 -0.06 -0.02 -0.54 -0.04 1.67 1.01 1x3cA5 ARG 29 HD2 0.08 0.01 -0.07 -0.04 3.22 3.20 1x3cA5 ARG 29 HD3 0.05 -0.05 -0.08 -0.04 3.22 3.10 1x3cA5 CYS 30 H -0.02 0.27 0.00 -0.55 8.50 8.21 1x3cA5 CYS 30 HA 0.21 -0.07 0.33 -0.75 4.58 4.30 1x3cA5 CYS 30 HB2 -0.02 -0.03 0.07 -0.04 2.97 2.95 1x3cA5 CYS 30 HB3 0.02 0.26 0.10 -0.04 2.97 3.31 1x3cA5 VAL 31 H 0.10 0.08 0.23 -0.55 8.24 8.10 1x3cA5 VAL 31 HA -0.01 0.08 0.34 -0.75 4.13 3.79 1x3cA5 VAL 31 HB -0.16 0.00 -0.01 -0.04 2.12 1.91 1x3cA5 VAL 31 HG13 -0.06 0.01 0.10 -0.04 0.97 0.98 1x3cA5 VAL 31 HG23 -0.30 -0.04 0.09 -0.04 0.95 0.66 1x3cA5 HIS 32 H -0.18 -0.03 -0.48 -0.55 8.41 7.18 1x3cA5 HIS 32 HA 0.02 0.02 0.50 -0.75 4.63 4.41 1x3cA5 HIS 32 HB2 0.01 -0.01 0.12 -0.04 3.26 3.34 1x3cA5 HIS 32 HB3 0.01 -0.04 0.05 -0.04 3.20 3.17 1x3cA5 HIS 32 HD2 -0.11 0.01 0.02 -0.04 6.97 6.84 1x3cA5 HIS 32 HE1 0.01 0.02 -0.01 -0.04 7.75 7.73 1x3cA5 GLN 33 H 0.08 0.22 0.30 -0.55 8.47 8.53 1x3cA5 GLN 33 HA 0.04 0.13 0.26 -0.75 4.36 4.04 1x3cA5 GLN 33 HB2 0.05 0.04 0.14 -0.04 2.15 2.34 1x3cA5 GLN 33 HB3 0.05 -0.14 0.13 -0.04 2.02 2.01 1x3cA5 GLN 33 HG2 0.06 -0.05 -0.06 -0.04 2.40 2.31 1x3cA5 GLN 33 HG3 0.08 0.07 -0.35 -0.04 2.39 2.15 1x3cA5 GLN 33 HE21 0.07 -0.03 -0.04 -0.04 6.97 6.94 1x3cA5 GLN 33 HE22 0.06 -0.01 -0.02 -0.04 7.69 7.67 1x3cA5 GLY 34 H 0.00 -0.03 -0.30 -0.55 8.43 7.56 1x3cA5 GLY 34 HA2 -0.17 -0.01 0.29 -0.51 4.01 3.62 1x3cA5 GLY 34 HA3 -0.15 -0.06 0.25 -0.51 4.01 3.54 1x3cA5 CYS 35 H -0.08 0.13 -0.17 -0.55 8.50 7.83 1x3cA5 CYS 35 HA -0.30 -0.09 0.40 -0.75 4.58 3.84 1x3cA5 CYS 35 HB2 0.10 -0.04 0.14 -0.04 2.97 3.13 1x3cA5 CYS 35 HB3 0.03 0.03 0.16 -0.04 2.97 3.14 1x3cA5 PHE 36 H -0.52 0.06 0.27 -0.55 8.34 7.59 1x3cA5 PHE 36 HA -0.02 0.22 0.59 -0.75 4.62 4.66 1x3cA5 PHE 36 HB2 -0.02 -0.08 0.23 -0.04 3.15 3.23 1x3cA5 PHE 36 HB3 -0.02 -0.03 0.21 -0.04 3.06 3.18 1x3cA5 PHE 36 HD2 -0.00 -0.03 0.05 -0.04 7.28 7.26 1x3cA5 PHE 36 HE2 0.00 -0.08 0.02 -0.04 7.38 7.29 1x3cA5 PHE 36 HZ 0.01 -0.09 0.03 -0.04 7.32 7.22 1x3cA5 ALA 37 H -0.05 0.43 -0.75 -0.55 8.40 7.48 1x3cA5 ALA 37 HA -0.21 0.20 0.88 -0.75 4.34 4.45 1x3cA5 ALA 37 HB3 -0.32 -0.02 -0.03 -0.04 1.41 1.01 1x3cA5 ALA 38 H -0.79 0.16 0.08 -0.55 8.40 7.31 1x3cA5 ALA 38 HA -0.28 0.05 0.58 -0.75 4.34 3.94 1x3cA5 ALA 38 HB3 -0.20 0.01 -0.09 -0.04 1.41 1.09 1x3cA5 PHE 39 H -0.04 0.36 0.16 -0.55 8.34 8.26 1x3cA5 PHE 39 HA -0.07 0.22 0.92 -0.75 4.62 4.93 1x3cA5 PHE 39 HB2 -0.08 0.06 -0.13 -0.04 3.15 2.96 1x3cA5 PHE 39 HB3 -0.07 -0.17 0.06 -0.04 3.06 2.84 1x3cA5 PHE 39 HD2 -0.11 -0.00 -0.07 -0.04 7.28 7.06 1x3cA5 PHE 39 HE2 -0.51 0.01 -0.04 -0.04 7.38 6.80 1x3cA5 PHE 39 HZ -0.06 0.02 -0.02 -0.04 7.32 7.22 1x3cA5 THR 40 H 0.13 0.04 0.15 -0.55 8.28 8.06 1x3cA5 THR 40 HA 0.06 0.21 0.91 -0.75 4.39 4.82 1x3cA5 THR 40 HB 0.03 -0.10 0.16 -0.04 4.32 4.36 1x3cA5 THR 40 HG23 0.03 0.01 0.02 -0.04 1.22 1.24 1x3cA5 ILE 41 H 0.01 0.00 0.14 -0.55 8.25 7.86 1x3cA5 ILE 41 HA -0.08 0.20 0.65 -0.75 4.18 4.19 1x3cA5 ILE 41 HB -0.09 -0.17 0.10 -0.04 1.89 1.69 1x3cA5 ILE 41 HG12 -0.00 0.12 0.05 -0.04 1.49 1.61 1x3cA5 ILE 41 HG13 -0.00 -0.08 0.13 -0.04 1.21 1.22 1x3cA5 ILE 41 HG23 -0.07 -0.02 0.10 -0.04 0.93 0.89 1x3cA5 ILE 41 HD13 -0.01 0.02 0.07 -0.04 0.88 0.92 1x3cA5 GLN 42 H -0.29 0.23 0.17 -0.55 8.47 8.03 1x3cA5 GLN 42 HA -0.97 0.16 0.33 -0.75 4.36 3.13 1x3cA5 GLN 42 HB2 -0.57 0.11 0.08 -0.04 2.15 1.73 1x3cA5 GLN 42 HB3 -0.20 -0.02 0.08 -0.04 2.02 1.83 1x3cA5 GLN 42 HG2 -0.15 -0.04 -0.19 -0.04 2.40 1.97 1x3cA5 GLN 42 HG3 -0.21 0.02 0.02 -0.04 2.39 2.18 1x3cA5 GLN 42 HE21 -0.02 -0.05 -0.09 -0.04 6.97 6.77 1x3cA5 GLN 42 HE22 0.03 0.09 -0.10 -0.04 7.69 7.67 1x3cA5 GLN 43 H -0.17 0.07 -0.17 -0.55 8.47 7.66 1x3cA5 GLN 43 HA -0.11 0.15 0.47 -0.75 4.36 4.12 1x3cA5 GLN 43 HB2 -0.07 0.08 0.09 -0.04 2.15 2.21 1x3cA5 GLN 43 HB3 -0.09 -0.07 0.14 -0.04 2.02 1.96 1x3cA5 GLN 43 HG2 -0.05 0.06 -0.02 -0.04 2.40 2.34 1x3cA5 GLN 43 HG3 -0.08 -0.00 -0.37 -0.04 2.39 1.90 1x3cA5 GLN 43 HE21 -0.06 -0.09 -0.07 -0.04 6.97 6.71 1x3cA5 GLN 43 HE22 -0.04 0.06 -0.01 -0.04 7.69 7.66 1x3cA5 ASN 44 H -0.14 0.10 -0.07 -0.55 8.53 7.86 1x3cA5 ASN 44 HA -0.19 0.07 0.31 -0.75 4.76 4.20 1x3cA5 ASN 44 HB2 -0.22 0.07 0.11 -0.04 2.88 2.80 1x3cA5 ASN 44 HB3 -0.13 -0.03 0.13 -0.04 2.79 2.72 1x3cA5 ASN 44 HD21 -0.05 0.02 0.12 -0.04 7.03 7.07 1x3cA5 ASN 44 HD22 0.04 -0.28 0.13 -0.04 7.74 7.58 1x3cA5 LEU 45 H -0.23 0.05 -1.31 -0.55 8.37 6.33 1x3cA5 LEU 45 HA -0.43 0.07 0.51 -0.75 4.35 3.75 1x3cA5 LEU 45 HB2 0.03 -0.03 -0.11 -0.04 1.64 1.50 1x3cA5 LEU 45 HB3 -0.17 0.17 0.00 -0.04 1.64 1.60 1x3cA5 LEU 45 HG 0.26 -0.00 -0.33 -0.04 1.64 1.53 1x3cA5 LEU 45 HD13 0.34 -0.02 -0.18 -0.04 0.93 1.03 1x3cA5 LEU 45 HD23 0.12 -0.00 -0.13 -0.04 0.89 0.84 1x3cA5 ILE 46 H -0.10 0.50 0.02 -0.55 8.25 8.12 1x3cA5 ILE 46 HA 0.03 0.04 0.41 -0.75 4.18 3.90 1x3cA5 ILE 46 HB -0.06 0.16 0.29 -0.04 1.89 2.24 1x3cA5 ILE 46 HG12 -0.09 -0.03 0.06 -0.04 1.49 1.38 1x3cA5 ILE 46 HG13 -0.08 0.07 0.10 -0.04 1.21 1.25 1x3cA5 ILE 46 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 1x3cA5 ILE 46 HD13 -0.07 -0.03 -0.00 -0.04 0.88 0.74 1x3cA5 LEU 47 H -0.06 0.28 -0.10 -0.55 8.37 7.95 1x3cA5 LEU 47 HA 0.00 0.07 0.32 -0.75 4.35 3.99 1x3cA5 LEU 47 HB2 -0.07 0.06 -0.03 -0.04 1.64 1.57 1x3cA5 LEU 47 HB3 -0.03 0.04 -0.00 -0.04 1.64 1.61 1x3cA5 LEU 47 HG -0.05 0.03 -0.02 -0.04 1.64 1.56 1x3cA5 LEU 47 HD13 -0.04 0.02 -0.01 -0.04 0.93 0.86 1x3cA5 LEU 47 HD23 -0.12 0.03 -0.11 -0.04 0.89 0.65 1x3cA5 HIS 48 H -0.03 0.25 -0.42 -0.55 8.41 7.67 1x3cA5 HIS 48 HA -0.01 0.01 0.32 -0.75 4.63 4.19 1x3cA5 HIS 48 HB2 -0.18 0.02 0.11 -0.04 3.26 3.17 1x3cA5 HIS 48 HB3 -0.03 0.32 0.10 -0.04 3.20 3.55 1x3cA5 HIS 48 HD2 -0.49 0.04 -0.16 -0.04 6.97 6.32 1x3cA5 HIS 48 HE1 0.03 0.02 -0.04 -0.04 7.75 7.72 1x3cA5 TYR 49 H 0.24 0.50 -0.47 -0.55 8.29 8.01 1x3cA5 TYR 49 HA 0.06 -0.05 0.56 -0.75 4.56 4.38 1x3cA5 TYR 49 HB2 -0.01 0.22 0.16 -0.04 3.06 3.40 1x3cA5 TYR 49 HB3 -0.03 0.21 -0.08 -0.04 2.98 3.03 1x3cA5 TYR 49 HD2 -0.08 0.15 -0.00 -0.04 7.15 7.18 1x3cA5 TYR 49 HE2 -0.12 -0.03 -0.04 -0.04 6.85 6.63 1x3cA5 GLN 50 H 0.09 0.40 -0.02 -0.55 8.47 8.39 1x3cA5 GLN 50 HA 0.06 0.01 0.60 -0.75 4.36 4.27 1x3cA5 GLN 50 HB2 0.02 -0.03 0.09 -0.04 2.15 2.19 1x3cA5 GLN 50 HB3 0.02 -0.03 0.04 -0.04 2.02 2.01 1x3cA5 GLN 50 HG2 0.04 0.08 -0.27 -0.04 2.40 2.21 1x3cA5 GLN 50 HG3 0.04 0.06 -0.09 -0.04 2.39 2.36 1x3cA5 GLN 50 HE21 0.00 -0.02 -0.09 -0.04 6.97 6.82 1x3cA5 GLN 50 HE22 0.00 -0.03 -0.07 -0.04 7.69 7.55 1x3cA5 ALA 51 H -0.02 0.36 -0.26 -0.55 8.40 7.94 1x3cA5 ALA 51 HA -0.02 0.17 0.79 -0.75 4.34 4.53 1x3cA5 ALA 51 HB3 -0.02 -0.00 -0.07 -0.04 1.41 1.27 1x3cA5 VAL 52 H -0.13 0.38 0.03 -0.55 8.24 7.97 1x3cA5 VAL 52 HA -0.19 0.16 0.77 -0.75 4.13 4.12 1x3cA5 VAL 52 HB -0.49 -0.00 0.23 -0.04 2.12 1.81 1x3cA5 VAL 52 HG13 -0.61 -0.02 -0.03 -0.04 0.97 0.27 1x3cA5 VAL 52 HG23 -0.40 -0.05 0.02 -0.04 0.95 0.48 1x3cA5 HIS 53 H 0.08 0.20 0.14 -0.55 8.41 8.29 1x3cA5 HIS 53 HA -0.03 0.19 0.78 -0.75 4.63 4.82 1x3cA5 HIS 53 HB2 0.09 0.06 0.13 -0.04 3.26 3.51 1x3cA5 HIS 53 HB3 0.04 -0.02 0.15 -0.04 3.20 3.33 1x3cA5 HIS 53 HD2 0.02 0.01 -0.00 -0.04 6.97 6.95 1x3cA5 HIS 53 HE1 -0.29 -0.02 -0.01 -0.04 7.75 7.38 1x3cA5 LYS 54 H 0.02 -0.05 -0.70 -0.55 8.42 7.14 1x3cA5 LYS 54 HA 0.04 0.14 0.31 -0.75 4.32 4.05 1x3cA5 LYS 54 HB2 0.02 -0.01 -0.32 -0.04 1.87 1.51 1x3cA5 LYS 54 HB3 0.02 -0.06 0.19 -0.04 1.79 1.90 1x3cA5 LYS 54 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 1x3cA5 LYS 54 HG3 -0.00 0.06 -0.18 -0.04 1.46 1.30 1x3cA5 LYS 54 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.50 1x3cA5 LYS 54 HD3 -0.00 -0.07 -0.02 -0.04 1.68 1.55 1x3cA5 LYS 54 HE2 -0.01 0.02 0.00 -0.04 2.99 2.96 1x3cA5 LYS 54 HE3 -0.03 0.09 -0.07 -0.04 2.99 2.94 1x3cA5 SER 55 H 0.13 0.51 -0.45 -0.55 8.46 8.11 1x3cA5 SER 55 HA 0.05 0.11 0.86 -0.75 4.49 4.76 1x3cA5 SER 55 HB2 0.10 0.27 -0.04 -0.04 3.95 4.24 1x3cA5 SER 55 HB3 0.11 -0.02 -0.04 -0.04 3.93 3.93 1x3cA5 ASP 56 H 0.01 0.10 0.09 -0.55 8.40 8.05 1x3cA5 ASP 56 HA -0.07 0.13 0.62 -0.75 4.63 4.55 1x3cA5 ASP 56 HB2 0.00 0.03 0.04 -0.04 2.71 2.74 1x3cA5 ASP 56 HB3 -0.14 -0.05 0.14 -0.04 2.70 2.60 1x3cA5 LEU 57 H -0.34 0.08 0.13 -0.55 8.37 7.69 1x3cA5 LEU 57 HA -0.52 0.18 0.71 -0.75 4.35 3.97 1x3cA5 LEU 57 HB2 -0.44 0.03 0.14 -0.04 1.64 1.33 1x3cA5 LEU 57 HB3 -0.37 -0.07 0.13 -0.04 1.64 1.28 1x3cA5 LEU 57 HG -0.79 0.05 -0.02 -0.04 1.64 0.84 1x3cA5 LEU 57 HD13 -0.20 0.01 0.04 -0.04 0.93 0.73 1x3cA5 LEU 57 HD23 -0.20 -0.01 -0.00 -0.04 0.89 0.64 1x3cA5 PRO 58 HA -0.06 0.11 0.41 -0.51 4.44 4.39 1x3cA5 PRO 58 HB2 -0.06 0.03 -0.00 -0.04 2.28 2.21 1x3cA5 PRO 58 HB3 -0.07 0.04 0.11 -0.04 2.02 2.06 1x3cA5 PRO 58 HG2 -0.14 0.01 0.10 -0.04 2.03 1.95 1x3cA5 PRO 58 HG3 -0.17 0.04 0.10 -0.04 2.03 1.96 1x3cA5 PRO 58 HD2 -0.36 0.06 0.26 -0.04 3.68 3.60 1x3cA5 PRO 58 HD3 -0.34 0.19 0.22 -0.04 3.65 3.69 1x3cA5 ALA 59 H -0.21 0.09 -0.14 -0.55 8.40 7.60 1x3cA5 ALA 59 HA 0.04 0.22 0.90 -0.75 4.34 4.75 1x3cA5 ALA 59 HB3 -0.03 0.00 -0.02 -0.04 1.41 1.32 1x3cA5 PHE 60 H 0.21 0.23 0.04 -0.55 8.34 8.26 1x3cA5 PHE 60 HA -0.02 0.16 0.91 -0.75 4.62 4.92 1x3cA5 PHE 60 HB2 -0.02 0.04 0.18 -0.04 3.15 3.32 1x3cA5 PHE 60 HB3 -0.01 -0.04 0.12 -0.04 3.06 3.09 1x3cA5 PHE 60 HD2 -0.02 -0.03 -0.08 -0.04 7.28 7.10 1x3cA5 PHE 60 HE2 -0.02 0.02 -0.06 -0.04 7.38 7.28 1x3cA5 PHE 60 HZ -0.02 -0.01 -0.04 -0.04 7.32 7.21 1x3cA5 SER 61 H -0.01 0.25 -0.13 -0.55 8.46 8.02 1x3cA5 SER 61 HA 0.06 0.24 0.83 -0.75 4.49 4.86 1x3cA5 SER 61 HB2 0.03 -0.02 -0.03 -0.04 3.95 3.90 1x3cA5 SER 61 HB3 0.03 -0.02 0.07 -0.04 3.93 3.97 1x3cA5 ALA 62 H 0.08 0.09 -0.50 -0.55 8.40 7.53 1x3cA5 ALA 62 HA 0.02 0.03 0.28 -0.75 4.34 3.91 1x3cA5 ALA 62 HB3 0.06 0.01 -0.01 -0.04 1.41 1.43 1x3cA5 GLU 63 H 0.01 0.11 0.08 -0.55 8.60 8.25 1x3cA5 GLU 63 HA 0.01 0.16 0.47 -0.75 4.29 4.18 1x3cA5 GLU 63 HB2 0.01 0.05 0.18 -0.04 2.09 2.28 1x3cA5 GLU 63 HB3 0.00 -0.00 0.14 -0.04 1.99 2.09 1x3cA5 GLU 63 HG2 0.00 0.01 0.08 -0.04 2.34 2.40 1x3cA5 GLU 63 HG3 0.01 -0.08 0.11 -0.04 2.34 2.34 1x3cA5 VAL 64 H 0.02 0.79 0.04 -0.55 8.24 8.54 1x3cA5 VAL 64 HA 0.01 0.09 0.42 -0.75 4.13 3.90 1x3cA5 VAL 64 HB 0.02 0.04 0.12 -0.04 2.12 2.25 1x3cA5 VAL 64 HG13 0.01 -0.01 0.09 -0.04 0.97 1.02 1x3cA5 VAL 64 HG23 0.03 0.02 -0.14 -0.04 0.95 0.83 1x3cA5 GLU 65 H 0.01 0.34 -0.96 -0.55 8.60 7.44 1x3cA5 GLU 65 HA 0.01 0.15 0.82 -0.75 4.29 4.52 1x3cA5 GLU 65 HB2 0.01 -0.07 -0.04 -0.04 2.09 1.95 1x3cA5 GLU 65 HB3 0.01 -0.00 0.14 -0.04 1.99 2.09 1x3cA5 GLU 65 HG2 0.00 0.17 -0.04 -0.04 2.34 2.44 1x3cA5 GLU 65 HG3 0.01 -0.02 0.01 -0.04 2.34 2.30 1x3cA5 GLU 66 H 0.00 0.20 -0.10 -0.55 8.60 8.16 1x3cA5 GLU 66 HA 0.00 0.03 0.29 -0.75 4.29 3.86 1x3cA5 GLU 66 HB2 0.00 -0.01 0.02 -0.04 2.09 2.07 1x3cA5 GLU 66 HB3 0.00 -0.01 0.01 -0.04 1.99 1.94 1x3cA5 GLU 66 HG2 0.00 -0.00 0.00 -0.04 2.34 2.30 1x3cA5 GLU 66 HG3 0.00 0.00 -0.01 -0.04 2.34 2.29 1x3cA5 GLU 67 H 0.00 0.16 0.12 -0.55 8.60 8.34 1x3cA5 GLU 67 HA 0.00 0.06 0.69 -0.75 4.29 4.28 1x3cA5 GLU 67 HB2 -0.00 0.15 -0.10 -0.04 2.09 2.10 1x3cA5 GLU 67 HB3 -0.00 -0.05 0.05 -0.04 1.99 1.95 1x3cA5 GLU 67 HG2 -0.00 -0.05 -0.04 -0.04 2.34 2.21 1x3cA5 GLU 67 HG3 -0.00 0.08 -0.31 -0.04 2.34 2.07 1x3cA5 SER 68 H -0.00 0.12 0.13 -0.55 8.46 8.16 1x3cA5 SER 68 HA -0.00 0.14 0.71 -0.75 4.49 4.58 1x3cA5 SER 68 HB2 -0.00 0.01 0.07 -0.04 3.95 3.98 1x3cA5 SER 68 HB3 -0.00 -0.02 0.06 -0.04 3.93 3.93 1x3cA5 GLY 69 H -0.00 0.21 0.22 -0.55 8.43 8.31 1x3cA5 GLY 69 HA2 -0.00 -0.01 0.35 -0.51 4.01 3.84 1x3cA5 GLY 69 HA3 -0.00 0.13 0.46 -0.51 4.01 4.09 1x3cA5 PRO 70 HA -0.00 0.07 0.43 -0.51 4.44 4.43 1x3cA5 PRO 70 HB2 -0.00 0.01 0.02 -0.04 2.28 2.27 1x3cA5 PRO 70 HB3 -0.00 0.02 0.11 -0.04 2.02 2.11 1x3cA5 PRO 70 HG2 -0.00 0.04 -0.02 -0.04 2.03 2.00 1x3cA5 PRO 70 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1x3cA5 PRO 70 HD2 -0.00 0.14 0.21 -0.04 3.68 3.99 1x3cA5 PRO 70 HD3 -0.00 0.11 0.17 -0.04 3.65 3.88 1x3cA5 SER 71 H -0.00 0.20 0.14 -0.55 8.46 8.24 1x3cA5 SER 71 HA -0.00 0.12 0.67 -0.75 4.49 4.52 1x3cA5 SER 71 HB2 -0.00 0.08 -0.24 -0.04 3.95 3.75 1x3cA5 SER 71 HB3 -0.00 0.02 -0.06 -0.04 3.93 3.85 1x3cA5 SER 72 H -0.00 0.14 0.08 -0.55 8.46 8.13 1x3cA5 SER 72 HA -0.00 -0.09 0.33 -0.75 4.49 3.97 1x3cA5 SER 72 HB2 -0.00 0.05 0.00 -0.04 3.95 3.96 1x3cA5 SER 72 HB3 -0.00 -0.01 0.11 -0.04 3.93 3.99 1x3cA5 GLY 73 H -0.00 -0.02 0.12 -0.55 8.43 7.98 1x3cA5 GLY 73 HA2 -0.00 0.24 0.59 -0.51 4.01 4.33 1x3cA5 GLY 73 HA3 -0.00 0.02 0.24 -0.51 4.01 3.76