============================================================================= 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 -8.470 8.921 2.797 -99.200 -91.000 TYR 22 0.840 -1.200 13.000 10.447 -99.200 -91.000 TYR 25 0.840 -6.629 4.489 17.140 -99.200 -91.000 TYR 28 0.840 -6.480 -4.498 11.152 -99.200 -91.000 HIS 32 0.900 7.616 -12.958 15.869 -99.200 -91.000 PHE 36 1.000 8.799 -2.881 19.197 -99.200 -91.000 PHE 39 1.000 3.156 -2.890 8.200 -99.200 -91.000 HIS 48 0.900 4.781 -7.591 9.740 -99.200 -91.000 TYR 49 0.840 1.871 -11.238 11.114 -99.200 -91.000 HIS 53 0.900 6.641 -12.487 11.466 -99.200 -91.000 PHE 60 1.000 -12.505 -21.594 15.885 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3cA4 GLY 1 HA2 0.00 -0.07 0.22 -0.51 4.01 3.65 1x3cA4 GLY 1 HA3 0.00 -0.03 0.14 -0.51 4.01 3.61 1x3cA4 SER 2 H 0.00 0.18 0.16 -0.55 8.46 8.26 1x3cA4 SER 2 HA 0.00 0.15 0.71 -0.75 4.49 4.60 1x3cA4 SER 2 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 1x3cA4 SER 2 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1x3cA4 SER 3 H 0.00 0.27 0.22 -0.55 8.46 8.40 1x3cA4 SER 3 HA 0.00 0.15 0.67 -0.75 4.49 4.56 1x3cA4 SER 3 HB2 0.00 0.09 -0.17 -0.04 3.95 3.83 1x3cA4 SER 3 HB3 0.00 -0.01 -0.05 -0.04 3.93 3.82 1x3cA4 GLY 4 H 0.00 0.24 0.17 -0.55 8.43 8.30 1x3cA4 GLY 4 HA2 0.00 0.03 0.45 -0.51 4.01 3.98 1x3cA4 GLY 4 HA3 0.00 0.10 0.39 -0.51 4.01 3.99 1x3cA4 SER 5 H 0.00 0.22 0.21 -0.55 8.46 8.34 1x3cA4 SER 5 HA 0.00 0.20 0.80 -0.75 4.49 4.73 1x3cA4 SER 5 HB2 0.00 -0.02 -0.00 -0.04 3.95 3.89 1x3cA4 SER 5 HB3 0.00 -0.01 0.14 -0.04 3.93 4.02 1x3cA4 SER 6 H 0.00 0.29 0.23 -0.55 8.46 8.43 1x3cA4 SER 6 HA 0.00 0.08 0.45 -0.75 4.49 4.27 1x3cA4 SER 6 HB2 0.00 -0.04 -0.26 -0.04 3.95 3.60 1x3cA4 SER 6 HB3 0.00 -0.02 0.00 -0.04 3.93 3.87 1x3cA4 GLY 7 H 0.00 0.23 0.15 -0.55 8.43 8.27 1x3cA4 GLY 7 HA2 0.00 0.04 0.50 -0.51 4.01 4.05 1x3cA4 GLY 7 HA3 0.00 0.08 0.36 -0.51 4.01 3.94 1x3cA4 ARG 8 H 0.00 0.20 0.19 -0.55 8.46 8.29 1x3cA4 ARG 8 HA 0.00 0.19 0.91 -0.75 4.34 4.70 1x3cA4 ARG 8 HB2 0.00 -0.03 0.03 -0.04 1.90 1.85 1x3cA4 ARG 8 HB3 0.00 0.11 0.11 -0.04 1.80 1.99 1x3cA4 ARG 8 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 1x3cA4 ARG 8 HG3 0.00 0.08 0.07 -0.04 1.67 1.78 1x3cA4 ARG 8 HD2 0.00 0.03 -0.11 -0.04 3.22 3.10 1x3cA4 ARG 8 HD3 0.00 -0.21 -0.44 -0.04 3.22 2.52 1x3cA4 LYS 9 H 0.00 0.14 0.18 -0.55 8.42 8.20 1x3cA4 LYS 9 HA 0.00 0.20 0.95 -0.75 4.32 4.72 1x3cA4 LYS 9 HB2 0.00 -0.02 0.03 -0.04 1.87 1.85 1x3cA4 LYS 9 HB3 0.00 0.06 0.09 -0.04 1.79 1.90 1x3cA4 LYS 9 HG2 0.00 0.05 -0.06 -0.04 1.46 1.41 1x3cA4 LYS 9 HG3 0.00 -0.08 -0.26 -0.04 1.46 1.08 1x3cA4 LYS 9 HD2 0.00 0.00 -0.05 -0.04 1.69 1.61 1x3cA4 LYS 9 HD3 0.00 -0.01 -0.02 -0.04 1.68 1.61 1x3cA4 LYS 9 HE2 0.00 -0.01 -0.02 -0.04 2.99 2.93 1x3cA4 LYS 9 HE3 0.00 0.04 -0.00 -0.04 2.99 2.99 1x3cA4 LYS 10 H 0.00 0.18 0.19 -0.55 8.42 8.24 1x3cA4 LYS 10 HA 0.00 0.20 0.97 -0.75 4.32 4.74 1x3cA4 LYS 10 HB2 0.00 -0.05 0.09 -0.04 1.87 1.88 1x3cA4 LYS 10 HB3 0.00 0.12 0.05 -0.04 1.79 1.93 1x3cA4 LYS 10 HG2 0.00 -0.01 -0.01 -0.04 1.46 1.40 1x3cA4 LYS 10 HG3 0.00 0.06 -0.03 -0.04 1.46 1.45 1x3cA4 LYS 10 HD2 0.00 -0.13 -0.29 -0.04 1.69 1.23 1x3cA4 LYS 10 HD3 0.00 0.00 -0.06 -0.04 1.68 1.58 1x3cA4 LYS 10 HE2 0.00 0.06 -0.19 -0.04 2.99 2.82 1x3cA4 LYS 10 HE3 0.00 0.00 -0.21 -0.04 2.99 2.74 1x3cA4 PRO 11 HA 0.00 0.08 0.43 -0.51 4.44 4.44 1x3cA4 PRO 11 HB2 0.00 0.01 0.02 -0.04 2.28 2.27 1x3cA4 PRO 11 HB3 0.00 0.03 0.10 -0.04 2.02 2.11 1x3cA4 PRO 11 HG2 0.00 0.03 0.01 -0.04 2.03 2.04 1x3cA4 PRO 11 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1x3cA4 PRO 11 HD2 0.00 0.09 0.23 -0.04 3.68 3.96 1x3cA4 PRO 11 HD3 0.00 0.16 0.19 -0.04 3.65 3.97 1x3cA4 VAL 12 H 0.01 0.18 0.12 -0.55 8.24 7.99 1x3cA4 VAL 12 HA 0.01 0.03 0.45 -0.75 4.13 3.87 1x3cA4 VAL 12 HB 0.00 0.25 -0.06 -0.04 2.12 2.28 1x3cA4 VAL 12 HG13 0.01 -0.01 -0.03 -0.04 0.97 0.90 1x3cA4 VAL 12 HG23 0.01 -0.01 -0.06 -0.04 0.95 0.84 1x3cA4 SER 13 H 0.01 0.27 0.15 -0.55 8.46 8.34 1x3cA4 SER 13 HA 0.01 0.13 0.67 -0.75 4.49 4.55 1x3cA4 SER 13 HB2 0.01 0.07 -0.16 -0.04 3.95 3.83 1x3cA4 SER 13 HB3 0.01 -0.02 -0.02 -0.04 3.93 3.86 1x3cA4 GLN 14 H 0.01 0.23 0.06 -0.55 8.47 8.23 1x3cA4 GLN 14 HA 0.01 0.08 0.82 -0.75 4.36 4.52 1x3cA4 GLN 14 HB2 0.01 -0.03 -0.19 -0.04 2.15 1.90 1x3cA4 GLN 14 HB3 0.01 0.02 0.13 -0.04 2.02 2.14 1x3cA4 GLN 14 HG2 0.01 0.14 -0.05 -0.04 2.40 2.45 1x3cA4 GLN 14 HG3 0.00 -0.02 0.09 -0.04 2.39 2.43 1x3cA4 GLN 14 HE21 0.01 0.04 0.00 -0.04 6.97 6.98 1x3cA4 GLN 14 HE22 0.01 -0.03 -0.00 -0.04 7.69 7.63 1x3cA4 SER 15 H 0.01 0.09 0.06 -0.55 8.46 8.07 1x3cA4 SER 15 HA 0.02 0.05 0.31 -0.75 4.49 4.11 1x3cA4 SER 15 HB2 0.01 0.05 0.07 -0.04 3.95 4.04 1x3cA4 SER 15 HB3 0.01 -0.01 0.09 -0.04 3.93 3.99 1x3cA4 LEU 16 H 0.03 0.19 0.12 -0.55 8.37 8.16 1x3cA4 LEU 16 HA 0.02 0.17 0.94 -0.75 4.35 4.73 1x3cA4 LEU 16 HB2 0.07 0.13 0.10 -0.04 1.64 1.89 1x3cA4 LEU 16 HB3 0.09 -0.10 0.07 -0.04 1.64 1.66 1x3cA4 LEU 16 HG 0.04 0.11 -0.05 -0.04 1.64 1.70 1x3cA4 LEU 16 HD13 0.04 -0.05 -0.09 -0.04 0.93 0.78 1x3cA4 LEU 16 HD23 0.07 -0.01 0.01 -0.04 0.89 0.92 1x3cA4 GLU 17 H -0.01 0.16 0.12 -0.55 8.60 8.32 1x3cA4 GLU 17 HA -0.10 0.05 0.31 -0.75 4.29 3.80 1x3cA4 GLU 17 HB2 -0.12 0.01 0.14 -0.04 2.09 2.08 1x3cA4 GLU 17 HB3 -0.24 -0.04 0.11 -0.04 1.99 1.78 1x3cA4 GLU 17 HG2 -0.30 -0.01 0.01 -0.04 2.34 1.99 1x3cA4 GLU 17 HG3 -0.63 0.01 -0.18 -0.04 2.34 1.50 1x3cA4 PHE 18 H 0.09 -0.01 -0.32 -0.55 8.34 7.55 1x3cA4 PHE 18 HA -0.01 0.15 0.73 -0.75 4.62 4.74 1x3cA4 PHE 18 HB2 -0.00 -0.00 0.17 -0.04 3.15 3.27 1x3cA4 PHE 18 HB3 -0.02 0.02 0.09 -0.04 3.06 3.11 1x3cA4 PHE 18 HD2 -0.01 0.00 0.04 -0.04 7.28 7.27 1x3cA4 PHE 18 HE2 -0.01 -0.00 -0.00 -0.04 7.38 7.32 1x3cA4 PHE 18 HZ -0.00 -0.02 -0.01 -0.04 7.32 7.25 1x3cA4 PRO 19 HA 0.05 0.09 0.41 -0.51 4.44 4.48 1x3cA4 PRO 19 HB2 0.03 -0.01 0.12 -0.04 2.28 2.38 1x3cA4 PRO 19 HB3 0.02 0.03 0.15 -0.04 2.02 2.18 1x3cA4 PRO 19 HG2 0.05 -0.01 0.03 -0.04 2.03 2.06 1x3cA4 PRO 19 HG3 0.02 0.03 0.11 -0.04 2.03 2.15 1x3cA4 PRO 19 HD2 0.16 0.01 0.28 -0.04 3.68 4.09 1x3cA4 PRO 19 HD3 0.00 0.34 0.35 -0.04 3.65 4.30 1x3cA4 THR 20 H 0.12 0.05 -0.78 -0.55 8.28 7.12 1x3cA4 THR 20 HA 0.06 0.19 0.80 -0.75 4.39 4.68 1x3cA4 THR 20 HB -0.09 0.05 -0.12 -0.04 4.32 4.12 1x3cA4 THR 20 HG23 -0.14 -0.03 -0.06 -0.04 1.22 0.95 1x3cA4 ARG 21 H 0.19 0.17 0.08 -0.55 8.46 8.35 1x3cA4 ARG 21 HA 0.03 0.21 0.88 -0.75 4.34 4.71 1x3cA4 ARG 21 HB2 0.08 0.00 0.22 -0.04 1.90 2.16 1x3cA4 ARG 21 HB3 0.08 0.06 -0.02 -0.04 1.80 1.87 1x3cA4 ARG 21 HG2 0.09 0.03 0.00 -0.04 1.67 1.74 1x3cA4 ARG 21 HG3 0.19 -0.06 0.05 -0.04 1.67 1.81 1x3cA4 ARG 21 HD2 0.23 0.01 -0.19 -0.04 3.22 3.22 1x3cA4 ARG 21 HD3 0.07 0.00 0.04 -0.04 3.22 3.30 1x3cA4 TYR 22 H -0.14 0.22 -0.11 -0.55 8.29 7.72 1x3cA4 TYR 22 HA -0.02 0.09 0.42 -0.75 4.56 4.29 1x3cA4 TYR 22 HB2 -0.00 0.01 0.03 -0.04 3.06 3.05 1x3cA4 TYR 22 HB3 -0.00 0.20 -0.15 -0.04 2.98 2.98 1x3cA4 TYR 22 HD2 0.01 -0.07 -0.25 -0.04 7.15 6.80 1x3cA4 TYR 22 HE2 0.02 0.01 -0.02 -0.04 6.85 6.82 1x3cA4 SER 23 H 0.10 0.20 0.02 -0.55 8.46 8.23 1x3cA4 SER 23 HA -0.11 0.20 0.95 -0.75 4.49 4.78 1x3cA4 SER 23 HB2 0.02 0.14 0.04 -0.04 3.95 4.11 1x3cA4 SER 23 HB3 -0.07 -0.02 -0.05 -0.04 3.93 3.75 1x3cA4 PRO 24 HA 0.12 0.09 0.39 -0.51 4.44 4.53 1x3cA4 PRO 24 HB2 0.13 0.04 -0.05 -0.04 2.28 2.37 1x3cA4 PRO 24 HB3 0.26 0.02 0.04 -0.04 2.02 2.30 1x3cA4 PRO 24 HG2 0.10 -0.05 0.11 -0.04 2.03 2.15 1x3cA4 PRO 24 HG3 0.17 0.06 0.03 -0.04 2.03 2.25 1x3cA4 PRO 24 HD2 -0.11 0.14 0.21 -0.04 3.68 3.87 1x3cA4 PRO 24 HD3 -0.21 0.12 -0.19 -0.04 3.65 3.34 1x3cA4 TYR 25 H 0.17 0.07 -0.03 -0.55 8.29 7.95 1x3cA4 TYR 25 HA 0.02 0.04 0.43 -0.75 4.56 4.29 1x3cA4 TYR 25 HB2 0.01 -0.03 0.09 -0.04 3.06 3.09 1x3cA4 TYR 25 HB3 0.01 0.00 0.02 -0.04 2.98 2.98 1x3cA4 TYR 25 HD2 0.02 -0.01 -0.14 -0.04 7.15 6.98 1x3cA4 TYR 25 HE2 0.00 0.00 -0.06 -0.04 6.85 6.76 1x3cA4 ARG 26 H -0.30 0.13 0.07 -0.55 8.46 7.80 1x3cA4 ARG 26 HA 0.10 0.23 0.90 -0.75 4.34 4.81 1x3cA4 ARG 26 HB2 -0.07 -0.08 0.11 -0.04 1.90 1.83 1x3cA4 ARG 26 HB3 0.02 0.16 -0.07 -0.04 1.80 1.87 1x3cA4 ARG 26 HG2 -0.01 0.13 -0.46 -0.04 1.67 1.29 1x3cA4 ARG 26 HG3 -0.04 -0.05 -0.11 -0.04 1.67 1.43 1x3cA4 ARG 26 HD2 -0.01 0.05 -0.41 -0.04 3.22 2.82 1x3cA4 ARG 26 HD3 0.07 0.02 -0.44 -0.04 3.22 2.82 1x3cA4 PRO 27 HA 0.07 0.05 0.38 -0.51 4.44 4.43 1x3cA4 PRO 27 HB2 -0.04 -0.00 0.02 -0.04 2.28 2.22 1x3cA4 PRO 27 HB3 0.20 -0.02 0.07 -0.04 2.02 2.22 1x3cA4 PRO 27 HG2 0.35 0.12 0.04 -0.04 2.03 2.50 1x3cA4 PRO 27 HG3 0.21 -0.02 0.03 -0.04 2.03 2.21 1x3cA4 PRO 27 HD2 0.21 0.23 0.26 -0.04 3.68 4.33 1x3cA4 PRO 27 HD3 0.35 0.06 -0.26 -0.04 3.65 3.77 1x3cA4 TYR 28 H 0.20 0.23 -0.47 -0.55 8.29 7.70 1x3cA4 TYR 28 HA 0.07 0.14 0.92 -0.75 4.56 4.94 1x3cA4 TYR 28 HB2 0.10 0.14 -0.17 -0.04 3.06 3.10 1x3cA4 TYR 28 HB3 0.12 -0.06 -0.15 -0.04 2.98 2.84 1x3cA4 TYR 28 HD2 0.08 0.07 -0.12 -0.04 7.15 7.14 1x3cA4 TYR 28 HE2 0.05 -0.01 -0.03 -0.04 6.85 6.82 1x3cA4 ARG 29 H 0.11 0.26 0.10 -0.55 8.46 8.38 1x3cA4 ARG 29 HA 0.09 -0.01 0.94 -0.75 4.34 4.61 1x3cA4 ARG 29 HB2 0.04 -0.04 0.12 -0.04 1.90 1.98 1x3cA4 ARG 29 HB3 0.03 0.09 -0.15 -0.04 1.80 1.73 1x3cA4 ARG 29 HG2 0.07 0.09 -0.18 -0.04 1.67 1.61 1x3cA4 ARG 29 HG3 0.04 -0.00 -0.03 -0.04 1.67 1.63 1x3cA4 ARG 29 HD2 -0.00 0.04 -0.06 -0.04 3.22 3.16 1x3cA4 ARG 29 HD3 0.02 -0.08 -0.00 -0.04 3.22 3.11 1x3cA4 CYS 30 H 0.06 0.03 0.11 -0.55 8.50 8.15 1x3cA4 CYS 30 HA 0.37 0.05 0.41 -0.75 4.58 4.65 1x3cA4 CYS 30 HB2 0.01 0.01 0.06 -0.04 2.97 3.01 1x3cA4 CYS 30 HB3 0.07 0.21 0.11 -0.04 2.97 3.32 1x3cA4 VAL 31 H 0.34 0.03 0.22 -0.55 8.24 8.28 1x3cA4 VAL 31 HA 0.09 0.24 0.84 -0.75 4.13 4.54 1x3cA4 VAL 31 HB 0.07 -0.00 0.01 -0.04 2.12 2.16 1x3cA4 VAL 31 HG13 0.08 0.02 0.01 -0.04 0.97 1.03 1x3cA4 VAL 31 HG23 0.19 -0.02 0.09 -0.04 0.95 1.17 1x3cA4 HIS 32 H 0.22 -0.11 0.07 -0.55 8.41 8.05 1x3cA4 HIS 32 HA -0.04 0.05 0.30 -0.75 4.63 4.18 1x3cA4 HIS 32 HB2 -0.12 -0.04 0.08 -0.04 3.26 3.14 1x3cA4 HIS 32 HB3 -0.04 -0.02 -0.21 -0.04 3.20 2.88 1x3cA4 HIS 32 HD2 -0.41 0.00 0.01 -0.04 6.97 6.53 1x3cA4 HIS 32 HE1 -0.02 0.05 -0.04 -0.04 7.75 7.70 1x3cA4 GLN 33 H -0.50 0.13 0.08 -0.55 8.47 7.63 1x3cA4 GLN 33 HA -0.06 0.16 0.71 -0.75 4.36 4.42 1x3cA4 GLN 33 HB2 -0.12 0.03 0.10 -0.04 2.15 2.13 1x3cA4 GLN 33 HB3 -0.17 -0.01 0.21 -0.04 2.02 2.01 1x3cA4 GLN 33 HG2 -0.05 -0.01 0.02 -0.04 2.40 2.32 1x3cA4 GLN 33 HG3 -0.05 0.01 -0.10 -0.04 2.39 2.20 1x3cA4 GLN 33 HE21 -0.01 -0.01 -0.11 -0.04 6.97 6.80 1x3cA4 GLN 33 HE22 0.00 -0.00 -0.04 -0.04 7.69 7.61 1x3cA4 GLY 34 H -0.12 0.27 0.09 -0.55 8.43 8.13 1x3cA4 GLY 34 HA2 -0.40 0.01 0.25 -0.51 4.01 3.36 1x3cA4 GLY 34 HA3 -0.14 0.21 0.79 -0.51 4.01 4.36 1x3cA4 CYS 35 H -0.25 0.20 -0.17 -0.55 8.50 7.73 1x3cA4 CYS 35 HA -0.20 0.24 0.83 -0.75 4.58 4.69 1x3cA4 CYS 35 HB2 0.06 0.04 -0.30 -0.04 2.97 2.73 1x3cA4 CYS 35 HB3 0.06 -0.05 0.02 -0.04 2.97 2.96 1x3cA4 PHE 36 H -0.36 0.27 -0.09 -0.55 8.34 7.60 1x3cA4 PHE 36 HA -0.05 0.12 0.66 -0.75 4.62 4.60 1x3cA4 PHE 36 HB2 -0.05 0.04 0.20 -0.04 3.15 3.30 1x3cA4 PHE 36 HB3 -0.06 0.04 0.14 -0.04 3.06 3.14 1x3cA4 PHE 36 HD2 -0.02 0.04 -0.04 -0.04 7.28 7.22 1x3cA4 PHE 36 HE2 -0.00 0.03 -0.04 -0.04 7.38 7.32 1x3cA4 PHE 36 HZ -0.00 0.02 -0.04 -0.04 7.32 7.26 1x3cA4 ALA 37 H -0.09 0.40 -0.20 -0.55 8.40 7.97 1x3cA4 ALA 37 HA -0.33 0.26 0.82 -0.75 4.34 4.34 1x3cA4 ALA 37 HB3 -0.39 -0.01 -0.03 -0.04 1.41 0.94 1x3cA4 ALA 38 H -0.15 0.02 -0.09 -0.55 8.40 7.63 1x3cA4 ALA 38 HA -0.07 -0.12 0.54 -0.75 4.34 3.93 1x3cA4 ALA 38 HB3 -0.04 0.00 0.11 -0.04 1.41 1.44 1x3cA4 PHE 39 H 0.16 0.18 0.25 -0.55 8.34 8.38 1x3cA4 PHE 39 HA 0.00 0.20 0.91 -0.75 4.62 4.98 1x3cA4 PHE 39 HB2 0.01 0.01 -0.06 -0.04 3.15 3.07 1x3cA4 PHE 39 HB3 -0.00 -0.25 0.07 -0.04 3.06 2.84 1x3cA4 PHE 39 HD2 -0.06 -0.13 0.00 -0.04 7.28 7.04 1x3cA4 PHE 39 HE2 -0.35 -0.11 0.01 -0.04 7.38 6.89 1x3cA4 PHE 39 HZ 0.03 -0.07 0.02 -0.04 7.32 7.26 1x3cA4 THR 40 H 0.22 0.04 0.15 -0.55 8.28 8.14 1x3cA4 THR 40 HA 0.14 0.21 0.76 -0.75 4.39 4.76 1x3cA4 THR 40 HB 0.06 -0.15 0.16 -0.04 4.32 4.35 1x3cA4 THR 40 HG23 0.05 0.02 -0.02 -0.04 1.22 1.23 1x3cA4 ILE 41 H 0.06 0.02 0.12 -0.55 8.25 7.90 1x3cA4 ILE 41 HA -0.03 0.18 0.61 -0.75 4.18 4.19 1x3cA4 ILE 41 HB -0.06 -0.16 0.07 -0.04 1.89 1.69 1x3cA4 ILE 41 HG12 -0.01 0.09 0.02 -0.04 1.49 1.55 1x3cA4 ILE 41 HG13 0.01 -0.05 0.11 -0.04 1.21 1.23 1x3cA4 ILE 41 HG23 -0.06 -0.04 0.10 -0.04 0.93 0.89 1x3cA4 ILE 41 HD13 -0.03 0.01 0.04 -0.04 0.88 0.87 1x3cA4 GLN 42 H -0.26 0.19 0.16 -0.55 8.47 8.02 1x3cA4 GLN 42 HA -0.87 0.19 0.40 -0.75 4.36 3.32 1x3cA4 GLN 42 HB2 -1.09 0.10 0.09 -0.04 2.15 1.21 1x3cA4 GLN 42 HB3 -0.29 -0.05 0.12 -0.04 2.02 1.76 1x3cA4 GLN 42 HG2 -0.19 -0.03 -0.20 -0.04 2.40 1.94 1x3cA4 GLN 42 HG3 -0.43 0.04 0.03 -0.04 2.39 1.99 1x3cA4 GLN 42 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 1x3cA4 GLN 42 HE22 0.07 0.03 -0.01 -0.04 7.69 7.74 1x3cA4 GLN 43 H -0.15 0.07 -0.05 -0.55 8.47 7.80 1x3cA4 GLN 43 HA -0.09 0.15 0.47 -0.75 4.36 4.14 1x3cA4 GLN 43 HB2 -0.06 0.08 0.11 -0.04 2.15 2.23 1x3cA4 GLN 43 HB3 -0.07 -0.07 0.14 -0.04 2.02 1.97 1x3cA4 GLN 43 HG2 -0.05 0.05 -0.02 -0.04 2.40 2.34 1x3cA4 GLN 43 HG3 -0.07 -0.00 -0.34 -0.04 2.39 1.94 1x3cA4 GLN 43 HE21 -0.04 -0.04 -0.06 -0.04 6.97 6.78 1x3cA4 GLN 43 HE22 -0.03 0.06 0.00 -0.04 7.69 7.68 1x3cA4 ASN 44 H -0.12 0.08 -0.13 -0.55 8.53 7.82 1x3cA4 ASN 44 HA -0.18 0.06 0.31 -0.75 4.76 4.20 1x3cA4 ASN 44 HB2 -0.12 -0.07 0.06 -0.04 2.88 2.70 1x3cA4 ASN 44 HB3 -0.35 0.09 0.03 -0.04 2.79 2.51 1x3cA4 ASN 44 HD21 -0.07 -0.15 0.06 -0.04 7.03 6.83 1x3cA4 ASN 44 HD22 -0.05 0.07 0.02 -0.04 7.74 7.74 1x3cA4 LEU 45 H -0.15 0.04 -1.32 -0.55 8.37 6.39 1x3cA4 LEU 45 HA -0.19 0.11 0.56 -0.75 4.35 4.07 1x3cA4 LEU 45 HB2 0.15 0.02 -0.06 -0.04 1.64 1.71 1x3cA4 LEU 45 HB3 -0.06 0.22 0.06 -0.04 1.64 1.83 1x3cA4 LEU 45 HG 0.31 -0.03 -0.25 -0.04 1.64 1.62 1x3cA4 LEU 45 HD13 0.39 -0.01 -0.18 -0.04 0.93 1.09 1x3cA4 LEU 45 HD23 0.24 0.00 -0.10 -0.04 0.89 1.00 1x3cA4 ILE 46 H -0.05 0.51 0.02 -0.55 8.25 8.18 1x3cA4 ILE 46 HA 0.07 0.02 0.48 -0.75 4.18 4.00 1x3cA4 ILE 46 HB -0.03 0.17 0.31 -0.04 1.89 2.29 1x3cA4 ILE 46 HG12 -0.02 -0.04 0.09 -0.04 1.49 1.47 1x3cA4 ILE 46 HG13 -0.03 0.05 0.10 -0.04 1.21 1.30 1x3cA4 ILE 46 HG23 -0.00 -0.02 -0.12 -0.04 0.93 0.75 1x3cA4 ILE 46 HD13 -0.04 -0.02 0.03 -0.04 0.88 0.81 1x3cA4 LEU 47 H -0.03 0.28 -0.03 -0.55 8.37 8.03 1x3cA4 LEU 47 HA 0.00 0.06 0.32 -0.75 4.35 3.98 1x3cA4 LEU 47 HB2 -0.07 0.07 -0.04 -0.04 1.64 1.55 1x3cA4 LEU 47 HB3 -0.04 0.04 0.00 -0.04 1.64 1.60 1x3cA4 LEU 47 HG -0.05 0.02 -0.01 -0.04 1.64 1.55 1x3cA4 LEU 47 HD13 -0.03 0.02 0.01 -0.04 0.93 0.89 1x3cA4 LEU 47 HD23 -0.11 0.02 -0.09 -0.04 0.89 0.66 1x3cA4 HIS 48 H -0.01 0.23 -0.49 -0.55 8.41 7.59 1x3cA4 HIS 48 HA -0.06 0.02 0.30 -0.75 4.63 4.14 1x3cA4 HIS 48 HB2 -0.11 0.06 0.11 -0.04 3.26 3.29 1x3cA4 HIS 48 HB3 0.07 0.30 0.08 -0.04 3.20 3.61 1x3cA4 HIS 48 HD2 0.19 0.02 0.00 -0.04 6.97 7.14 1x3cA4 HIS 48 HE1 -0.23 -0.08 -0.07 -0.04 7.75 7.33 1x3cA4 TYR 49 H 0.34 0.46 -0.32 -0.55 8.29 8.22 1x3cA4 TYR 49 HA -0.15 -0.09 0.48 -0.75 4.56 4.05 1x3cA4 TYR 49 HB2 0.08 0.18 0.17 -0.04 3.06 3.45 1x3cA4 TYR 49 HB3 0.11 0.04 -0.34 -0.04 2.98 2.74 1x3cA4 TYR 49 HD2 0.23 0.20 -0.01 -0.04 7.15 7.52 1x3cA4 TYR 49 HE2 0.17 -0.01 -0.02 -0.04 6.85 6.95 1x3cA4 GLN 50 H 0.08 0.28 -0.01 -0.55 8.47 8.28 1x3cA4 GLN 50 HA 0.03 -0.08 0.40 -0.75 4.36 3.95 1x3cA4 GLN 50 HB2 0.01 -0.03 0.09 -0.04 2.15 2.18 1x3cA4 GLN 50 HB3 0.00 -0.05 0.00 -0.04 2.02 1.94 1x3cA4 GLN 50 HG2 0.04 -0.03 -0.39 -0.04 2.40 1.98 1x3cA4 GLN 50 HG3 0.05 0.06 -0.09 -0.04 2.39 2.36 1x3cA4 GLN 50 HE21 0.00 -0.03 -0.09 -0.04 6.97 6.81 1x3cA4 GLN 50 HE22 -0.00 -0.03 -0.07 -0.04 7.69 7.55 1x3cA4 ALA 51 H -0.10 0.42 -0.43 -0.55 8.40 7.74 1x3cA4 ALA 51 HA -0.07 0.14 0.76 -0.75 4.34 4.42 1x3cA4 ALA 51 HB3 -0.07 -0.00 -0.07 -0.04 1.41 1.22 1x3cA4 VAL 52 H -0.36 0.38 0.03 -0.55 8.24 7.74 1x3cA4 VAL 52 HA -0.29 0.16 0.86 -0.75 4.13 4.11 1x3cA4 VAL 52 HB -1.29 -0.03 0.19 -0.04 2.12 0.95 1x3cA4 VAL 52 HG13 -0.67 -0.02 -0.11 -0.04 0.97 0.13 1x3cA4 VAL 52 HG23 -0.41 -0.05 -0.05 -0.04 0.95 0.41 1x3cA4 HIS 53 H -0.54 0.27 0.25 -0.55 8.41 7.84 1x3cA4 HIS 53 HA -0.09 0.18 0.79 -0.75 4.63 4.76 1x3cA4 HIS 53 HB2 0.04 0.00 0.11 -0.04 3.26 3.37 1x3cA4 HIS 53 HB3 -0.02 -0.01 0.13 -0.04 3.20 3.25 1x3cA4 HIS 53 HD2 -0.40 0.08 -0.12 -0.04 6.97 6.48 1x3cA4 HIS 53 HE1 -0.53 -0.06 -0.05 -0.04 7.75 7.06 1x3cA4 LYS 54 H -0.08 0.05 -0.69 -0.55 8.42 7.15 1x3cA4 LYS 54 HA -0.01 0.29 0.29 -0.75 4.32 4.14 1x3cA4 LYS 54 HB2 0.01 0.02 -0.20 -0.04 1.87 1.67 1x3cA4 LYS 54 HB3 0.00 -0.06 0.17 -0.04 1.79 1.87 1x3cA4 LYS 54 HG2 -0.03 0.03 -0.23 -0.04 1.46 1.19 1x3cA4 LYS 54 HG3 -0.01 -0.06 -0.07 -0.04 1.46 1.28 1x3cA4 LYS 54 HD2 -0.01 -0.10 0.02 -0.04 1.69 1.56 1x3cA4 LYS 54 HD3 -0.02 0.30 0.08 -0.04 1.68 2.00 1x3cA4 LYS 54 HE2 -0.04 -0.01 0.05 -0.04 2.99 2.95 1x3cA4 LYS 54 HE3 -0.05 0.10 -0.09 -0.04 2.99 2.91 1x3cA4 SER 55 H 0.09 0.43 -0.76 -0.55 8.46 7.68 1x3cA4 SER 55 HA 0.05 0.11 0.66 -0.75 4.49 4.56 1x3cA4 SER 55 HB2 0.10 0.27 -0.14 -0.04 3.95 4.13 1x3cA4 SER 55 HB3 0.16 -0.04 -0.08 -0.04 3.93 3.92 1x3cA4 ASP 56 H 0.04 0.16 0.09 -0.55 8.40 8.14 1x3cA4 ASP 56 HA 0.03 0.19 0.89 -0.75 4.63 4.99 1x3cA4 ASP 56 HB2 -0.03 -0.05 0.14 -0.04 2.71 2.73 1x3cA4 ASP 56 HB3 0.00 -0.01 -0.04 -0.04 2.70 2.62 1x3cA4 LEU 57 H -0.14 0.05 0.15 -0.55 8.37 7.88 1x3cA4 LEU 57 HA -0.56 0.04 0.44 -0.75 4.35 3.53 1x3cA4 LEU 57 HB2 -0.10 -0.04 0.12 -0.04 1.64 1.57 1x3cA4 LEU 57 HB3 -0.13 0.10 0.08 -0.04 1.64 1.65 1x3cA4 LEU 57 HG -0.38 -0.03 0.05 -0.04 1.64 1.24 1x3cA4 LEU 57 HD13 0.00 -0.01 -0.03 -0.04 0.93 0.85 1x3cA4 LEU 57 HD23 -0.19 0.00 0.00 -0.04 0.89 0.66 1x3cA4 PRO 58 HA -0.03 0.12 0.40 -0.51 4.44 4.42 1x3cA4 PRO 58 HB2 -0.00 0.01 0.04 -0.04 2.28 2.28 1x3cA4 PRO 58 HB3 -0.02 0.04 0.11 -0.04 2.02 2.12 1x3cA4 PRO 58 HG2 -0.01 0.02 -0.01 -0.04 2.03 1.99 1x3cA4 PRO 58 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 1x3cA4 PRO 58 HD2 -0.15 0.05 0.21 -0.04 3.68 3.74 1x3cA4 PRO 58 HD3 -0.17 0.13 0.20 -0.04 3.65 3.77 1x3cA4 ALA 59 H -0.01 0.25 0.14 -0.55 8.40 8.24 1x3cA4 ALA 59 HA 0.05 0.02 0.45 -0.75 4.34 4.12 1x3cA4 ALA 59 HB3 0.03 0.03 -0.09 -0.04 1.41 1.35 1x3cA4 PHE 60 H 0.19 0.13 0.12 -0.55 8.34 8.22 1x3cA4 PHE 60 HA -0.00 0.05 0.38 -0.75 4.62 4.30 1x3cA4 PHE 60 HB2 0.00 0.02 0.13 -0.04 3.15 3.26 1x3cA4 PHE 60 HB3 0.00 -0.05 0.16 -0.04 3.06 3.13 1x3cA4 PHE 60 HD2 0.00 -0.03 -0.02 -0.04 7.28 7.18 1x3cA4 PHE 60 HE2 0.00 -0.00 -0.04 -0.04 7.38 7.30 1x3cA4 PHE 60 HZ 0.00 0.00 -0.03 -0.04 7.32 7.25 1x3cA4 SER 61 H 0.15 0.03 -0.16 -0.55 8.46 7.93 1x3cA4 SER 61 HA -0.38 0.27 0.90 -0.75 4.49 4.52 1x3cA4 SER 61 HB2 -0.07 -0.18 0.11 -0.04 3.95 3.76 1x3cA4 SER 61 HB3 -0.23 0.07 -0.06 -0.04 3.93 3.67 1x3cA4 ALA 62 H -0.09 0.08 0.16 -0.55 8.40 8.00 1x3cA4 ALA 62 HA -0.02 0.28 0.89 -0.75 4.34 4.73 1x3cA4 ALA 62 HB3 -0.04 0.04 0.03 -0.04 1.41 1.39 1x3cA4 GLU 63 H -0.02 -0.02 0.06 -0.55 8.60 8.07 1x3cA4 GLU 63 HA -0.00 0.18 0.62 -0.75 4.29 4.33 1x3cA4 GLU 63 HB2 -0.01 -0.04 0.14 -0.04 2.09 2.14 1x3cA4 GLU 63 HB3 0.02 0.03 0.19 -0.04 1.99 2.18 1x3cA4 GLU 63 HG2 0.00 0.04 0.08 -0.04 2.34 2.41 1x3cA4 GLU 63 HG3 0.00 0.01 0.06 -0.04 2.34 2.37 1x3cA4 VAL 64 H 0.01 0.38 -0.85 -0.55 8.24 7.24 1x3cA4 VAL 64 HA 0.03 0.22 0.72 -0.75 4.13 4.35 1x3cA4 VAL 64 HB 0.03 0.07 -0.13 -0.04 2.12 2.04 1x3cA4 VAL 64 HG13 0.03 -0.00 0.04 -0.04 0.97 1.00 1x3cA4 VAL 64 HG23 0.07 -0.02 -0.30 -0.04 0.95 0.66 1x3cA4 GLU 65 H 0.01 0.08 -0.15 -0.55 8.60 7.99 1x3cA4 GLU 65 HA 0.01 0.02 0.36 -0.75 4.29 3.92 1x3cA4 GLU 65 HB2 0.00 0.03 0.10 -0.04 2.09 2.19 1x3cA4 GLU 65 HB3 0.00 -0.01 0.13 -0.04 1.99 2.06 1x3cA4 GLU 65 HG2 0.00 0.00 -0.05 -0.04 2.34 2.26 1x3cA4 GLU 65 HG3 0.00 0.01 -0.38 -0.04 2.34 1.93 1x3cA4 GLU 66 H 0.01 0.18 0.26 -0.55 8.60 8.50 1x3cA4 GLU 66 HA 0.01 0.16 0.92 -0.75 4.29 4.62 1x3cA4 GLU 66 HB2 0.01 -0.05 -0.01 -0.04 2.09 1.99 1x3cA4 GLU 66 HB3 0.01 0.05 -0.05 -0.04 1.99 1.96 1x3cA4 GLU 66 HG2 0.01 0.14 0.22 -0.04 2.34 2.66 1x3cA4 GLU 66 HG3 0.01 -0.06 0.16 -0.04 2.34 2.41 1x3cA4 GLU 67 H 0.00 0.29 0.04 -0.55 8.60 8.38 1x3cA4 GLU 67 HA 0.00 -0.03 0.44 -0.75 4.29 3.95 1x3cA4 GLU 67 HB2 0.00 -0.05 -0.04 -0.04 2.09 1.96 1x3cA4 GLU 67 HB3 0.00 0.21 -0.06 -0.04 1.99 2.10 1x3cA4 GLU 67 HG2 0.00 -0.06 -0.35 -0.04 2.34 1.90 1x3cA4 GLU 67 HG3 0.00 0.07 -0.14 -0.04 2.34 2.23 1x3cA4 SER 68 H 0.00 0.06 0.10 -0.55 8.46 8.08 1x3cA4 SER 68 HA 0.00 0.18 0.74 -0.75 4.49 4.65 1x3cA4 SER 68 HB2 0.00 -0.04 0.07 -0.04 3.95 3.94 1x3cA4 SER 68 HB3 0.00 -0.08 0.14 -0.04 3.93 3.95 1x3cA4 GLY 69 H 0.00 -0.07 0.05 -0.55 8.43 7.87 1x3cA4 GLY 69 HA2 -0.00 -0.02 0.34 -0.51 4.01 3.82 1x3cA4 GLY 69 HA3 0.00 0.28 0.83 -0.51 4.01 4.61 1x3cA4 PRO 70 HA -0.00 0.04 0.40 -0.51 4.44 4.37 1x3cA4 PRO 70 HB2 -0.00 -0.00 0.10 -0.04 2.28 2.34 1x3cA4 PRO 70 HB3 -0.00 0.02 0.12 -0.04 2.02 2.12 1x3cA4 PRO 70 HG2 -0.00 0.08 -0.03 -0.04 2.03 2.04 1x3cA4 PRO 70 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 1x3cA4 PRO 70 HD2 -0.00 0.15 0.16 -0.04 3.68 3.96 1x3cA4 PRO 70 HD3 -0.00 0.08 0.15 -0.04 3.65 3.84 1x3cA4 SER 71 H -0.00 0.08 0.13 -0.55 8.46 8.12 1x3cA4 SER 71 HA -0.00 0.01 0.28 -0.75 4.49 4.02 1x3cA4 SER 71 HB2 -0.00 -0.07 -0.21 -0.04 3.95 3.63 1x3cA4 SER 71 HB3 -0.00 0.24 0.20 -0.04 3.93 4.33 1x3cA4 SER 72 H 0.00 -0.03 -0.10 -0.55 8.46 7.78 1x3cA4 SER 72 HA 0.00 0.16 0.38 -0.75 4.49 4.28 1x3cA4 SER 72 HB2 0.00 -0.09 0.15 -0.04 3.95 3.98 1x3cA4 SER 72 HB3 0.00 0.01 0.04 -0.04 3.93 3.94 1x3cA4 GLY 73 H 0.00 0.44 0.21 -0.55 8.43 8.54 1x3cA4 GLY 73 HA2 0.00 0.14 0.42 -0.51 4.01 4.06 1x3cA4 GLY 73 HA3 0.00 0.04 0.08 -0.51 4.01 3.63