============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 19 1.000 1.456 -11.079 3.466 -99.200 -91.000 TYR 39 0.840 1.586 -11.908 -0.898 -99.200 -91.000 PHE 41 1.000 -1.400 -6.537 1.550 -99.200 -91.000 HIS 45 0.900 -2.696 -4.492 8.490 -99.200 -91.000 HIS 51 0.900 1.057 -4.218 1.320 -99.200 -91.000 PHE 55 1.000 4.590 -3.176 -9.004 -99.200 -91.000 HIS 57 0.900 2.289 0.665 -4.952 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4wA2 GLY 1 HA2 0.00 -0.10 0.20 -0.51 4.01 3.60 1x4wA2 GLY 1 HA3 0.00 -0.03 0.15 -0.51 4.01 3.62 1x4wA2 SER 2 H 0.00 0.15 0.02 -0.55 8.46 8.08 1x4wA2 SER 2 HA 0.00 0.04 0.51 -0.75 4.49 4.29 1x4wA2 SER 2 HB2 0.00 -0.01 0.04 -0.04 3.95 3.94 1x4wA2 SER 2 HB3 0.00 0.17 -0.29 -0.04 3.93 3.77 1x4wA2 SER 3 H 0.00 0.27 0.10 -0.55 8.46 8.29 1x4wA2 SER 3 HA 0.00 0.06 0.61 -0.75 4.49 4.41 1x4wA2 SER 3 HB2 0.00 -0.02 0.01 -0.04 3.95 3.90 1x4wA2 SER 3 HB3 0.00 0.11 -0.07 -0.04 3.93 3.94 1x4wA2 GLY 4 H 0.00 0.10 0.07 -0.55 8.43 8.06 1x4wA2 GLY 4 HA2 0.00 -0.03 0.39 -0.51 4.01 3.86 1x4wA2 GLY 4 HA3 0.00 0.24 0.81 -0.51 4.01 4.55 1x4wA2 SER 5 H 0.00 0.12 0.16 -0.55 8.46 8.20 1x4wA2 SER 5 HA 0.01 0.20 0.81 -0.75 4.49 4.75 1x4wA2 SER 5 HB2 0.01 -0.02 0.12 -0.04 3.95 4.02 1x4wA2 SER 5 HB3 0.01 -0.05 -0.04 -0.04 3.93 3.80 1x4wA2 SER 6 H 0.01 0.22 0.04 -0.55 8.46 8.19 1x4wA2 SER 6 HA 0.01 0.18 0.91 -0.75 4.49 4.84 1x4wA2 SER 6 HB2 0.01 0.05 -0.07 -0.04 3.95 3.90 1x4wA2 SER 6 HB3 0.01 0.02 0.14 -0.04 3.93 4.05 1x4wA2 GLY 7 H 0.01 0.21 -0.07 -0.55 8.43 8.04 1x4wA2 GLY 7 HA2 0.02 -0.00 0.27 -0.51 4.01 3.79 1x4wA2 GLY 7 HA3 0.01 0.07 0.35 -0.51 4.01 3.93 1x4wA2 SER 8 H 0.02 0.04 -0.35 -0.55 8.46 7.63 1x4wA2 SER 8 HA 0.03 0.15 0.68 -0.75 4.49 4.59 1x4wA2 SER 8 HB2 0.02 0.01 -0.06 -0.04 3.95 3.88 1x4wA2 SER 8 HB3 0.02 0.22 -0.17 -0.04 3.93 3.96 1x4wA2 ARG 9 H 0.05 0.23 0.02 -0.55 8.46 8.21 1x4wA2 ARG 9 HA 0.05 0.10 0.76 -0.75 4.34 4.50 1x4wA2 ARG 9 HB2 0.06 0.00 0.03 -0.04 1.90 1.95 1x4wA2 ARG 9 HB3 0.09 0.05 0.17 -0.04 1.80 2.08 1x4wA2 ARG 9 HG2 0.15 -0.10 -0.14 -0.04 1.67 1.55 1x4wA2 ARG 9 HG3 0.07 0.01 0.01 -0.04 1.67 1.72 1x4wA2 ARG 9 HD2 0.09 0.03 0.00 -0.04 3.22 3.30 1x4wA2 ARG 9 HD3 0.12 0.02 -0.02 -0.04 3.22 3.30 1x4wA2 SER 10 H 0.06 0.24 0.03 -0.55 8.46 8.24 1x4wA2 SER 10 HA 0.12 0.23 0.80 -0.75 4.49 4.88 1x4wA2 SER 10 HB2 0.04 0.01 0.01 -0.04 3.95 3.96 1x4wA2 SER 10 HB3 0.04 0.07 0.02 -0.04 3.93 4.02 1x4wA2 LYS 11 H 0.16 0.14 -0.18 -0.55 8.42 7.99 1x4wA2 LYS 11 HA -0.00 0.05 0.33 -0.75 4.32 3.94 1x4wA2 LYS 11 HB2 -0.05 -0.02 0.09 -0.04 1.87 1.85 1x4wA2 LYS 11 HB3 0.22 -0.01 0.06 -0.04 1.79 2.01 1x4wA2 LYS 11 HG2 -1.38 0.14 0.02 -0.04 1.46 0.20 1x4wA2 LYS 11 HG3 -0.34 -0.03 -0.18 -0.04 1.46 0.87 1x4wA2 LYS 11 HD2 -0.31 0.03 -0.02 -0.04 1.69 1.35 1x4wA2 LYS 11 HD3 -0.15 -0.06 0.05 -0.04 1.68 1.48 1x4wA2 LYS 11 HE2 -0.14 -0.07 0.02 -0.04 2.99 2.77 1x4wA2 LYS 11 HE3 -0.39 0.05 0.03 -0.04 2.99 2.63 1x4wA2 GLN 12 H 0.38 0.04 -0.46 -0.55 8.47 7.88 1x4wA2 GLN 12 HA 0.17 0.14 0.56 -0.75 4.36 4.48 1x4wA2 GLN 12 HB2 0.65 -0.03 0.03 -0.04 2.15 2.76 1x4wA2 GLN 12 HB3 0.10 0.03 0.11 -0.04 2.02 2.22 1x4wA2 GLN 12 HG2 -0.12 -0.03 0.03 -0.04 2.40 2.25 1x4wA2 GLN 12 HG3 -0.03 -0.04 -0.18 -0.04 2.39 2.10 1x4wA2 GLN 12 HE21 -0.07 -0.45 0.10 -0.04 6.97 6.51 1x4wA2 GLN 12 HE22 0.00 0.55 0.02 -0.04 7.69 8.22 1x4wA2 LYS 13 H 0.04 0.39 0.04 -0.55 8.42 8.34 1x4wA2 LYS 13 HA 0.01 0.10 0.44 -0.75 4.32 4.12 1x4wA2 LYS 13 HB2 0.01 0.07 0.07 -0.04 1.87 1.99 1x4wA2 LYS 13 HB3 0.01 -0.04 0.12 -0.04 1.79 1.84 1x4wA2 LYS 13 HG2 0.00 -0.03 -0.05 -0.04 1.46 1.35 1x4wA2 LYS 13 HG3 0.00 -0.02 -0.22 -0.04 1.46 1.18 1x4wA2 LYS 13 HD2 0.01 0.03 0.01 -0.04 1.69 1.69 1x4wA2 LYS 13 HD3 0.00 -0.03 -0.01 -0.04 1.68 1.61 1x4wA2 LYS 13 HE2 0.00 0.06 0.13 -0.04 2.99 3.14 1x4wA2 LYS 13 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 1x4wA2 SER 14 H 0.01 0.16 -0.14 -0.55 8.46 7.95 1x4wA2 SER 14 HA -0.01 0.19 0.86 -0.75 4.49 4.78 1x4wA2 SER 14 HB2 0.00 0.01 0.09 -0.04 3.95 4.01 1x4wA2 SER 14 HB3 -0.01 -0.09 0.03 -0.04 3.93 3.83 1x4wA2 ARG 15 H -0.04 0.25 -0.03 -0.55 8.46 8.10 1x4wA2 ARG 15 HA -0.05 0.08 0.29 -0.75 4.34 3.91 1x4wA2 ARG 15 HB2 -0.05 -0.06 0.07 -0.04 1.90 1.81 1x4wA2 ARG 15 HB3 -0.07 0.05 -0.07 -0.04 1.80 1.67 1x4wA2 ARG 15 HG2 -0.14 -0.03 0.03 -0.04 1.67 1.49 1x4wA2 ARG 15 HG3 -0.10 0.04 0.03 -0.04 1.67 1.61 1x4wA2 ARG 15 HD2 -0.09 -0.01 -0.03 -0.04 3.22 3.05 1x4wA2 ARG 15 HD3 -0.13 -0.01 -0.08 -0.04 3.22 2.95 1x4wA2 ARG 16 H -0.02 -0.01 -0.45 -0.55 8.46 7.42 1x4wA2 ARG 16 HA -0.01 -0.01 0.27 -0.75 4.34 3.84 1x4wA2 ARG 16 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 1x4wA2 ARG 16 HB3 -0.00 0.02 -0.05 -0.04 1.80 1.73 1x4wA2 ARG 16 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.51 1x4wA2 ARG 16 HG3 -0.00 0.03 0.06 -0.04 1.67 1.71 1x4wA2 ARG 16 HD2 -0.01 -0.00 -0.00 -0.04 3.22 3.17 1x4wA2 ARG 16 HD3 -0.00 0.01 -0.02 -0.04 3.22 3.16 1x4wA2 ARG 17 H 0.00 0.55 -0.35 -0.55 8.46 8.10 1x4wA2 ARG 17 HA 0.03 0.19 0.78 -0.75 4.34 4.58 1x4wA2 ARG 17 HB2 0.02 0.07 -0.03 -0.04 1.90 1.93 1x4wA2 ARG 17 HB3 0.03 -0.15 -0.39 -0.04 1.80 1.25 1x4wA2 ARG 17 HG2 0.01 -0.10 -0.31 -0.04 1.67 1.23 1x4wA2 ARG 17 HG3 0.01 -0.06 -0.13 -0.04 1.67 1.45 1x4wA2 ARG 17 HD2 0.01 0.21 -0.12 -0.04 3.22 3.29 1x4wA2 ARG 17 HD3 0.01 -0.06 -0.07 -0.04 3.22 3.06 1x4wA2 CYS 18 H 0.07 0.25 0.14 -0.55 8.50 8.41 1x4wA2 CYS 18 HA 0.10 0.35 0.39 -0.75 4.58 4.67 1x4wA2 CYS 18 HB2 0.15 0.13 0.18 -0.04 2.97 3.39 1x4wA2 CYS 18 HB3 0.15 -0.34 0.20 -0.04 2.97 2.94 1x4wA2 PHE 19 H 0.35 0.13 0.27 -0.55 8.34 8.54 1x4wA2 PHE 19 HA 0.06 0.28 0.76 -0.75 4.62 4.96 1x4wA2 PHE 19 HB2 0.10 0.03 0.02 -0.04 3.15 3.25 1x4wA2 PHE 19 HB3 -0.09 0.02 0.00 -0.04 3.06 2.95 1x4wA2 PHE 19 HD2 0.30 -0.04 -0.25 -0.04 7.28 7.25 1x4wA2 PHE 19 HE2 -0.09 -0.01 -0.06 -0.04 7.38 7.18 1x4wA2 PHE 19 HZ -0.17 0.02 -0.03 -0.04 7.32 7.10 1x4wA2 GLN 20 H 0.26 -0.25 0.02 -0.55 8.47 7.96 1x4wA2 GLN 20 HA -0.18 0.33 0.91 -0.75 4.36 4.67 1x4wA2 GLN 20 HB2 0.10 -0.01 -0.02 -0.04 2.15 2.18 1x4wA2 GLN 20 HB3 -0.31 -0.08 0.00 -0.04 2.02 1.60 1x4wA2 GLN 20 HG2 -0.45 0.06 -0.03 -0.04 2.40 1.95 1x4wA2 GLN 20 HG3 -0.20 0.01 0.01 -0.04 2.39 2.17 1x4wA2 GLN 20 HE21 -0.07 -0.01 0.02 -0.04 6.97 6.87 1x4wA2 GLN 20 HE22 0.02 0.02 -0.00 -0.04 7.69 7.68 1x4wA2 CYS 21 H 0.17 -0.22 0.09 -0.55 8.50 7.99 1x4wA2 CYS 21 HA 0.05 0.34 0.84 -0.75 4.58 5.06 1x4wA2 CYS 21 HB2 0.11 0.09 0.06 -0.04 2.97 3.18 1x4wA2 CYS 21 HB3 0.27 0.05 -0.04 -0.04 2.97 3.21 1x4wA2 GLN 22 H 0.08 -0.21 -0.24 -0.55 8.47 7.56 1x4wA2 GLN 22 HA 0.05 0.38 0.19 -0.75 4.36 4.23 1x4wA2 GLN 22 HB2 0.01 0.18 -0.24 -0.04 2.15 2.06 1x4wA2 GLN 22 HB3 0.01 -0.03 0.16 -0.04 2.02 2.12 1x4wA2 GLN 22 HG2 -0.02 0.00 -0.11 -0.04 2.40 2.22 1x4wA2 GLN 22 HG3 -0.00 0.13 -0.04 -0.04 2.39 2.43 1x4wA2 GLN 22 HE21 -0.09 0.14 -0.13 -0.04 6.97 6.84 1x4wA2 GLN 22 HE22 -0.23 0.17 -0.87 -0.04 7.69 6.72 1x4wA2 THR 23 H 0.08 -0.16 -0.09 -0.55 8.28 7.57 1x4wA2 THR 23 HA 0.03 0.24 0.70 -0.75 4.39 4.61 1x4wA2 THR 23 HB 0.06 0.02 -0.04 -0.04 4.32 4.32 1x4wA2 THR 23 HG23 0.06 -0.04 -0.11 -0.04 1.22 1.10 1x4wA2 LYS 24 H 0.02 0.15 0.14 -0.55 8.42 8.18 1x4wA2 LYS 24 HA 0.02 0.09 0.37 -0.75 4.32 4.03 1x4wA2 LYS 24 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1x4wA2 LYS 24 HB3 0.01 0.03 -0.06 -0.04 1.79 1.73 1x4wA2 LYS 24 HG2 0.01 0.04 -0.00 -0.04 1.46 1.46 1x4wA2 LYS 24 HG3 0.01 0.02 0.06 -0.04 1.46 1.51 1x4wA2 LYS 24 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 1x4wA2 LYS 24 HD3 0.01 0.03 0.01 -0.04 1.68 1.68 1x4wA2 LYS 24 HE2 0.01 0.05 0.04 -0.04 2.99 3.04 1x4wA2 LYS 24 HE3 0.01 -0.06 0.08 -0.04 2.99 2.98 1x4wA2 LEU 25 H 0.01 0.40 0.24 -0.55 8.37 8.49 1x4wA2 LEU 25 HA 0.02 -0.00 0.88 -0.75 4.35 4.49 1x4wA2 LEU 25 HB2 0.01 0.24 0.18 -0.04 1.64 2.02 1x4wA2 LEU 25 HB3 0.02 -0.21 -0.01 -0.04 1.64 1.40 1x4wA2 LEU 25 HG 0.03 0.15 0.12 -0.04 1.64 1.91 1x4wA2 LEU 25 HD13 0.02 0.04 -0.48 -0.04 0.93 0.47 1x4wA2 LEU 25 HD23 0.06 -0.08 -0.24 -0.04 0.89 0.59 1x4wA2 GLU 26 H 0.01 0.08 0.18 -0.55 8.60 8.33 1x4wA2 GLU 26 HA 0.00 0.18 0.48 -0.75 4.29 4.21 1x4wA2 GLU 26 HB2 0.01 -0.09 0.15 -0.04 2.09 2.11 1x4wA2 GLU 26 HB3 0.00 -0.02 0.13 -0.04 1.99 2.06 1x4wA2 GLU 26 HG2 0.01 0.07 0.04 -0.04 2.34 2.41 1x4wA2 GLU 26 HG3 0.01 0.04 0.06 -0.04 2.34 2.41 1x4wA2 LEU 27 H 0.00 0.18 0.16 -0.55 8.37 8.17 1x4wA2 LEU 27 HA -0.00 0.13 0.33 -0.75 4.35 4.05 1x4wA2 LEU 27 HB2 -0.00 0.02 0.18 -0.04 1.64 1.79 1x4wA2 LEU 27 HB3 0.00 -0.03 0.07 -0.04 1.64 1.64 1x4wA2 LEU 27 HG -0.00 0.03 0.02 -0.04 1.64 1.64 1x4wA2 LEU 27 HD13 -0.00 0.02 -0.16 -0.04 0.93 0.74 1x4wA2 LEU 27 HD23 -0.00 0.01 0.03 -0.04 0.89 0.89 1x4wA2 VAL 28 H 0.00 0.04 -0.21 -0.55 8.24 7.52 1x4wA2 VAL 28 HA 0.00 0.13 0.38 -0.75 4.13 3.88 1x4wA2 VAL 28 HB 0.01 0.06 0.01 -0.04 2.12 2.16 1x4wA2 VAL 28 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 1x4wA2 VAL 28 HG23 0.01 -0.02 -0.01 -0.04 0.95 0.88 1x4wA2 GLN 29 H 0.01 -0.01 -0.23 -0.55 8.47 7.69 1x4wA2 GLN 29 HA 0.02 -0.02 0.42 -0.75 4.36 4.02 1x4wA2 GLN 29 HB2 0.01 0.07 0.19 -0.04 2.15 2.38 1x4wA2 GLN 29 HB3 0.03 0.08 0.03 -0.04 2.02 2.11 1x4wA2 GLN 29 HG2 0.01 -0.02 0.11 -0.04 2.40 2.47 1x4wA2 GLN 29 HG3 0.02 -0.04 0.16 -0.04 2.39 2.49 1x4wA2 GLN 29 HE21 0.02 0.04 0.04 -0.04 6.97 7.03 1x4wA2 GLN 29 HE22 0.01 0.02 0.02 -0.04 7.69 7.70 1x4wA2 GLN 30 H 0.01 0.53 -0.19 -0.55 8.47 8.27 1x4wA2 GLN 30 HA -0.01 0.04 0.17 -0.75 4.36 3.81 1x4wA2 GLN 30 HB2 -0.01 0.13 -0.04 -0.04 2.15 2.18 1x4wA2 GLN 30 HB3 -0.02 -0.04 -0.09 -0.04 2.02 1.83 1x4wA2 GLN 30 HG2 -0.01 0.07 -0.00 -0.04 2.40 2.41 1x4wA2 GLN 30 HG3 -0.00 0.03 -0.28 -0.04 2.39 2.10 1x4wA2 GLN 30 HE21 -0.00 0.65 0.03 -0.04 6.97 7.61 1x4wA2 GLN 30 HE22 -0.00 -0.11 -0.03 -0.04 7.69 7.50 1x4wA2 GLU 31 H -0.00 0.20 -0.83 -0.55 8.60 7.42 1x4wA2 GLU 31 HA -0.01 0.06 0.59 -0.75 4.29 4.17 1x4wA2 GLU 31 HB2 0.00 0.11 0.17 -0.04 2.09 2.33 1x4wA2 GLU 31 HB3 -0.00 -0.04 0.01 -0.04 1.99 1.91 1x4wA2 GLU 31 HG2 -0.01 -0.01 -0.06 -0.04 2.34 2.22 1x4wA2 GLU 31 HG3 -0.00 -0.07 -0.01 -0.04 2.34 2.22 1x4wA2 LEU 32 H 0.01 0.55 0.27 -0.55 8.37 8.66 1x4wA2 LEU 32 HA 0.02 0.03 0.46 -0.75 4.35 4.11 1x4wA2 LEU 32 HB2 0.02 -0.06 0.19 -0.04 1.64 1.75 1x4wA2 LEU 32 HB3 0.03 -0.03 -0.00 -0.04 1.64 1.59 1x4wA2 LEU 32 HG 0.02 0.02 0.02 -0.04 1.64 1.66 1x4wA2 LEU 32 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1x4wA2 LEU 32 HD23 0.01 -0.04 -0.03 -0.04 0.89 0.79 1x4wA2 GLY 33 H 0.04 0.13 0.11 -0.55 8.43 8.16 1x4wA2 GLY 33 HA2 0.11 -0.11 0.25 -0.51 4.01 3.75 1x4wA2 GLY 33 HA3 0.08 0.19 0.24 -0.51 4.01 4.00 1x4wA2 SER 34 H 0.01 0.14 -0.77 -0.55 8.46 7.30 1x4wA2 SER 34 HA -0.08 -0.17 0.37 -0.75 4.49 3.85 1x4wA2 SER 34 HB2 -0.05 -0.13 0.08 -0.04 3.95 3.81 1x4wA2 SER 34 HB3 -0.03 0.29 0.16 -0.04 3.93 4.30 1x4wA2 CYS 35 H -0.07 0.17 0.26 -0.55 8.50 8.32 1x4wA2 CYS 35 HA 0.12 0.28 0.98 -0.75 4.58 5.22 1x4wA2 CYS 35 HB2 0.32 0.21 0.09 -0.04 2.97 3.54 1x4wA2 CYS 35 HB3 0.14 -0.33 0.15 -0.04 2.97 2.90 1x4wA2 ARG 36 H 0.10 0.11 0.21 -0.55 8.46 8.32 1x4wA2 ARG 36 HA -0.16 0.24 0.68 -0.75 4.34 4.34 1x4wA2 ARG 36 HB2 -0.58 -0.08 0.07 -0.04 1.90 1.27 1x4wA2 ARG 36 HB3 -0.55 0.06 0.06 -0.04 1.80 1.33 1x4wA2 ARG 36 HG2 0.01 0.09 -0.06 -0.04 1.67 1.67 1x4wA2 ARG 36 HG3 0.22 -0.03 0.08 -0.04 1.67 1.91 1x4wA2 ARG 36 HD2 0.17 0.02 0.00 -0.04 3.22 3.37 1x4wA2 ARG 36 HD3 0.14 -0.03 -0.01 -0.04 3.22 3.27 1x4wA2 CYS 37 H -0.03 0.00 0.11 -0.55 8.50 8.04 1x4wA2 CYS 37 HA -0.11 0.08 0.40 -0.75 4.58 4.19 1x4wA2 CYS 37 HB2 0.14 0.10 0.04 -0.04 2.97 3.21 1x4wA2 CYS 37 HB3 0.15 -0.16 0.20 -0.04 2.97 3.12 1x4wA2 GLY 38 H -0.03 -0.14 -0.35 -0.55 8.43 7.37 1x4wA2 GLY 38 HA2 -0.15 0.10 0.16 -0.51 4.01 3.61 1x4wA2 GLY 38 HA3 -0.15 0.22 0.86 -0.51 4.01 4.44 1x4wA2 TYR 39 H -0.07 -0.09 0.09 -0.55 8.29 7.67 1x4wA2 TYR 39 HA -0.32 0.23 0.83 -0.75 4.56 4.55 1x4wA2 TYR 39 HB2 -0.48 -0.07 -0.05 -0.04 3.06 2.42 1x4wA2 TYR 39 HB3 -1.00 0.02 -0.07 -0.04 2.98 1.89 1x4wA2 TYR 39 HD2 -0.18 -0.09 -0.22 -0.04 7.15 6.62 1x4wA2 TYR 39 HE2 0.11 -0.09 -0.07 -0.04 6.85 6.76 1x4wA2 VAL 40 H -0.34 0.21 0.10 -0.55 8.24 7.66 1x4wA2 VAL 40 HA -0.35 0.17 0.82 -0.75 4.13 4.01 1x4wA2 VAL 40 HB -0.14 0.15 0.06 -0.04 2.12 2.15 1x4wA2 VAL 40 HG13 -0.05 -0.01 -0.26 -0.04 0.97 0.61 1x4wA2 VAL 40 HG23 -0.13 -0.02 -0.12 -0.04 0.95 0.64 1x4wA2 PHE 41 H -0.07 0.40 -0.19 -0.55 8.34 7.93 1x4wA2 PHE 41 HA 0.11 -0.10 0.91 -0.75 4.62 4.79 1x4wA2 PHE 41 HB2 0.11 0.18 -0.57 -0.04 3.15 2.83 1x4wA2 PHE 41 HB3 0.19 -0.28 -0.01 -0.04 3.06 2.92 1x4wA2 PHE 41 HD2 0.06 -0.03 -0.06 -0.04 7.28 7.21 1x4wA2 PHE 41 HE2 -0.57 -0.02 -0.10 -0.04 7.38 6.65 1x4wA2 PHE 41 HZ -1.00 -0.04 -0.09 -0.04 7.32 6.15 1x4wA2 CYS 42 H 0.31 -0.01 0.10 -0.55 8.50 8.35 1x4wA2 CYS 42 HA 0.09 0.26 0.56 -0.75 4.58 4.74 1x4wA2 CYS 42 HB2 0.04 0.01 0.18 -0.04 2.97 3.15 1x4wA2 CYS 42 HB3 0.10 0.09 0.09 -0.04 2.97 3.20 1x4wA2 MET 43 H 0.04 0.20 0.16 -0.55 8.47 8.33 1x4wA2 MET 43 HA 0.04 0.17 0.40 -0.75 4.52 4.38 1x4wA2 MET 43 HB2 0.02 -0.03 0.17 -0.04 2.15 2.27 1x4wA2 MET 43 HB3 0.00 0.04 0.02 -0.04 2.03 2.05 1x4wA2 MET 43 HG2 0.02 0.04 0.10 -0.04 2.63 2.75 1x4wA2 MET 43 HG3 0.01 0.01 0.05 -0.04 2.56 2.59 1x4wA2 MET 43 HE3 -0.01 -0.00 -0.05 -0.04 2.10 2.00 1x4wA2 LEU 44 H -0.02 -0.14 -0.66 -0.55 8.37 7.00 1x4wA2 LEU 44 HA -0.07 0.27 0.81 -0.75 4.35 4.61 1x4wA2 LEU 44 HB2 -0.35 -0.07 -0.01 -0.04 1.64 1.17 1x4wA2 LEU 44 HB3 -0.23 0.09 0.04 -0.04 1.64 1.50 1x4wA2 LEU 44 HG -0.06 -0.15 -0.12 -0.04 1.64 1.27 1x4wA2 LEU 44 HD13 -0.09 0.01 -0.02 -0.04 0.93 0.80 1x4wA2 LEU 44 HD23 -0.05 0.04 -0.03 -0.04 0.89 0.80 1x4wA2 HIS 45 H 0.05 -0.02 -0.15 -0.55 8.41 7.75 1x4wA2 HIS 45 HA 0.00 0.26 0.82 -0.75 4.63 4.96 1x4wA2 HIS 45 HB2 0.17 -0.29 0.10 -0.04 3.26 3.20 1x4wA2 HIS 45 HB3 0.01 0.10 0.10 -0.04 3.20 3.36 1x4wA2 HIS 45 HD2 0.00 0.12 -0.06 -0.04 6.97 6.99 1x4wA2 HIS 45 HE1 0.04 0.05 -0.11 -0.04 7.75 7.69 1x4wA2 ARG 46 H 0.12 0.07 -0.28 -0.55 8.46 7.81 1x4wA2 ARG 46 HA 0.35 0.09 0.38 -0.75 4.34 4.40 1x4wA2 ARG 46 HB2 0.12 0.14 -0.05 -0.04 1.90 2.07 1x4wA2 ARG 46 HB3 0.13 -0.02 -0.10 -0.04 1.80 1.78 1x4wA2 ARG 46 HG2 0.06 -0.05 -0.10 -0.04 1.67 1.54 1x4wA2 ARG 46 HG3 0.06 -0.13 -0.09 -0.04 1.67 1.47 1x4wA2 ARG 46 HD2 0.05 0.08 -0.12 -0.04 3.22 3.19 1x4wA2 ARG 46 HD3 0.04 -0.09 -0.01 -0.04 3.22 3.11 1x4wA2 LEU 47 H 0.06 -0.01 -0.31 -0.55 8.37 7.56 1x4wA2 LEU 47 HA -0.01 0.14 0.36 -0.75 4.35 4.09 1x4wA2 LEU 47 HB2 -0.02 -0.02 -0.03 -0.04 1.64 1.52 1x4wA2 LEU 47 HB3 -0.06 -0.07 0.03 -0.04 1.64 1.49 1x4wA2 LEU 47 HG 0.00 -0.00 -0.02 -0.04 1.64 1.58 1x4wA2 LEU 47 HD13 -0.01 0.02 -0.01 -0.04 0.93 0.89 1x4wA2 LEU 47 HD23 -0.03 0.01 0.01 -0.04 0.89 0.84 1x4wA2 PRO 48 HA -0.60 0.14 0.45 -0.51 4.44 3.92 1x4wA2 PRO 48 HB2 0.06 0.10 -0.03 -0.04 2.28 2.36 1x4wA2 PRO 48 HB3 0.17 0.03 0.10 -0.04 2.02 2.28 1x4wA2 PRO 48 HG2 -0.10 -0.04 0.14 -0.04 2.03 1.99 1x4wA2 PRO 48 HG3 -0.37 0.09 0.08 -0.04 2.03 1.79 1x4wA2 PRO 48 HD2 -0.11 0.08 0.22 -0.04 3.68 3.83 1x4wA2 PRO 48 HD3 -0.15 0.24 0.21 -0.04 3.65 3.90 1x4wA2 GLU 49 H -0.14 0.20 0.00 -0.55 8.60 8.12 1x4wA2 GLU 49 HA -0.12 0.11 0.35 -0.75 4.29 3.87 1x4wA2 GLU 49 HB2 -0.06 0.05 0.04 -0.04 2.09 2.08 1x4wA2 GLU 49 HB3 -0.06 0.05 0.09 -0.04 1.99 2.03 1x4wA2 GLU 49 HG2 -0.07 0.00 -0.18 -0.04 2.34 2.05 1x4wA2 GLU 49 HG3 -0.04 0.05 -0.06 -0.04 2.34 2.24 1x4wA2 GLN 50 H -0.18 0.00 -0.79 -0.55 8.47 6.96 1x4wA2 GLN 50 HA -0.03 0.07 0.37 -0.75 4.36 4.01 1x4wA2 GLN 50 HB2 -0.05 0.18 -0.12 -0.04 2.15 2.11 1x4wA2 GLN 50 HB3 0.09 -0.02 -0.04 -0.04 2.02 2.01 1x4wA2 GLN 50 HG2 0.04 -0.01 0.02 -0.04 2.40 2.40 1x4wA2 GLN 50 HG3 0.11 0.05 0.08 -0.04 2.39 2.59 1x4wA2 GLN 50 HE21 0.02 0.04 -0.02 -0.04 6.97 6.98 1x4wA2 GLN 50 HE22 -0.01 -0.01 -0.11 -0.04 7.69 7.51 1x4wA2 HIS 51 H -0.60 0.31 -0.31 -0.55 8.41 7.27 1x4wA2 HIS 51 HA -0.17 0.19 0.80 -0.75 4.63 4.70 1x4wA2 HIS 51 HB2 -0.31 -0.03 0.10 -0.04 3.26 2.97 1x4wA2 HIS 51 HB3 -0.75 -0.03 -0.04 -0.04 3.20 2.34 1x4wA2 HIS 51 HD2 -0.12 -0.05 -0.03 -0.04 6.97 6.73 1x4wA2 HIS 51 HE1 -0.03 0.15 -0.27 -0.04 7.75 7.56 1x4wA2 ASP 52 H -0.16 0.30 -0.55 -0.55 8.40 7.45 1x4wA2 ASP 52 HA -0.09 -0.01 0.27 -0.75 4.63 4.05 1x4wA2 ASP 52 HB2 -0.03 -0.01 -0.05 -0.04 2.71 2.58 1x4wA2 ASP 52 HB3 -0.01 0.04 -0.10 -0.04 2.70 2.59 1x4wA2 CYS 53 H -0.42 0.49 -0.43 -0.55 8.50 7.59 1x4wA2 CYS 53 HA 0.20 -0.02 0.33 -0.75 4.58 4.34 1x4wA2 CYS 53 HB2 -0.29 0.02 0.15 -0.04 2.97 2.81 1x4wA2 CYS 53 HB3 0.05 -0.01 -0.06 -0.04 2.97 2.90 1x4wA2 THR 54 H 0.12 -0.02 0.23 -0.55 8.28 8.05 1x4wA2 THR 54 HA 0.03 0.23 0.74 -0.75 4.39 4.64 1x4wA2 THR 54 HB 0.05 0.05 0.12 -0.04 4.32 4.49 1x4wA2 THR 54 HG23 0.12 -0.01 0.02 -0.04 1.22 1.31 1x4wA2 PHE 55 H 0.20 -0.14 0.06 -0.55 8.34 7.90 1x4wA2 PHE 55 HA -0.06 0.11 0.33 -0.75 4.62 4.24 1x4wA2 PHE 55 HB2 -0.06 -0.09 0.12 -0.04 3.15 3.08 1x4wA2 PHE 55 HB3 -0.38 -0.03 -0.09 -0.04 3.06 2.52 1x4wA2 PHE 55 HD2 -0.24 -0.01 -0.09 -0.04 7.28 6.91 1x4wA2 PHE 55 HE2 -0.04 0.03 -0.03 -0.04 7.38 7.30 1x4wA2 PHE 55 HZ -0.02 0.03 -0.01 -0.04 7.32 7.27 1x4wA2 ASP 56 H -1.31 0.12 0.06 -0.55 8.40 6.72 1x4wA2 ASP 56 HA -0.17 0.22 0.95 -0.75 4.63 4.87 1x4wA2 ASP 56 HB2 -0.46 -0.07 0.18 -0.04 2.71 2.32 1x4wA2 ASP 56 HB3 -0.22 0.06 0.13 -0.04 2.70 2.63 1x4wA2 HIS 57 H -0.05 0.18 -0.07 -0.55 8.41 7.92 1x4wA2 HIS 57 HA 0.09 0.09 0.42 -0.75 4.63 4.47 1x4wA2 HIS 57 HB2 0.03 0.02 -0.03 -0.04 3.26 3.25 1x4wA2 HIS 57 HB3 0.05 0.00 0.04 -0.04 3.20 3.25 1x4wA2 HIS 57 HD2 0.05 0.04 -0.06 -0.04 6.97 6.96 1x4wA2 HIS 57 HE1 0.13 -0.02 0.04 -0.04 7.75 7.85 1x4wA2 MET 58 H 0.17 0.11 0.09 -0.55 8.47 8.29 1x4wA2 MET 58 HA 0.03 0.10 0.40 -0.75 4.52 4.30 1x4wA2 MET 58 HB2 0.07 -0.01 0.16 -0.04 2.15 2.33 1x4wA2 MET 58 HB3 0.05 -0.00 0.23 -0.04 2.03 2.26 1x4wA2 MET 58 HG2 0.02 0.02 -0.06 -0.04 2.63 2.57 1x4wA2 MET 58 HG3 0.02 0.02 0.01 -0.04 2.56 2.58 1x4wA2 MET 58 HE3 0.02 0.00 -0.00 -0.04 2.10 2.08 1x4wA2 GLY 59 H 0.02 0.43 0.11 -0.55 8.43 8.45 1x4wA2 GLY 59 HA2 0.01 0.08 0.49 -0.51 4.01 4.08 1x4wA2 GLY 59 HA3 0.02 -0.02 0.23 -0.51 4.01 3.73 1x4wA2 ARG 60 H 0.01 0.12 0.09 -0.55 8.46 8.12 1x4wA2 ARG 60 HA -0.01 0.27 0.61 -0.75 4.34 4.46 1x4wA2 ARG 60 HB2 -0.00 -0.18 0.18 -0.04 1.90 1.85 1x4wA2 ARG 60 HB3 -0.02 0.03 0.20 -0.04 1.80 1.97 1x4wA2 ARG 60 HG2 -0.01 0.13 -0.02 -0.04 1.67 1.72 1x4wA2 ARG 60 HG3 -0.01 -0.05 -0.01 -0.04 1.67 1.56 1x4wA2 ARG 60 HD2 -0.02 -0.04 -0.12 -0.04 3.22 2.99 1x4wA2 ARG 60 HD3 -0.02 0.12 -0.48 -0.04 3.22 2.80 1x4wA2 GLY 61 H -0.01 0.26 0.13 -0.55 8.43 8.26 1x4wA2 GLY 61 HA2 -0.03 0.15 0.66 -0.51 4.01 4.29 1x4wA2 GLY 61 HA3 -0.02 -0.06 0.30 -0.51 4.01 3.73 1x4wA2 SER 62 H -0.01 0.06 0.17 -0.55 8.46 8.14 1x4wA2 SER 62 HA -0.01 0.20 0.79 -0.75 4.49 4.72 1x4wA2 SER 62 HB2 -0.01 -0.08 0.17 -0.04 3.95 4.00 1x4wA2 SER 62 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 1x4wA2 GLY 63 H -0.01 -0.02 0.17 -0.55 8.43 8.03 1x4wA2 GLY 63 HA2 -0.00 0.10 0.43 -0.51 4.01 4.02 1x4wA2 GLY 63 HA3 -0.00 -0.01 0.38 -0.51 4.01 3.87 1x4wA2 PRO 64 HA -0.01 0.14 0.36 -0.51 4.44 4.43 1x4wA2 PRO 64 HB2 -0.00 0.00 0.09 -0.04 2.28 2.33 1x4wA2 PRO 64 HB3 -0.00 0.04 0.13 -0.04 2.02 2.15 1x4wA2 PRO 64 HG2 -0.00 0.01 -0.01 -0.04 2.03 1.99 1x4wA2 PRO 64 HG3 -0.00 0.03 0.07 -0.04 2.03 2.09 1x4wA2 PRO 64 HD2 -0.00 0.03 0.22 -0.04 3.68 3.88 1x4wA2 PRO 64 HD3 -0.00 0.17 0.21 -0.04 3.65 3.99 1x4wA2 SER 65 H -0.00 -0.06 -0.90 -0.55 8.46 6.95 1x4wA2 SER 65 HA -0.00 0.14 0.71 -0.75 4.49 4.58 1x4wA2 SER 65 HB2 -0.00 -0.02 -0.02 -0.04 3.95 3.86 1x4wA2 SER 65 HB3 -0.00 0.03 -0.06 -0.04 3.93 3.85 1x4wA2 SER 66 H -0.00 0.24 0.16 -0.55 8.46 8.31 1x4wA2 SER 66 HA -0.00 0.10 0.60 -0.75 4.49 4.43 1x4wA2 SER 66 HB2 -0.01 0.13 -0.18 -0.04 3.95 3.85 1x4wA2 SER 66 HB3 -0.01 0.02 -0.07 -0.04 3.93 3.84 1x4wA2 GLY 67 H -0.00 0.14 0.01 -0.55 8.43 8.03 1x4wA2 GLY 67 HA2 -0.01 0.17 0.31 -0.51 4.01 3.97 1x4wA2 GLY 67 HA3 -0.01 0.08 0.14 -0.51 4.01 3.72