============================================================================= 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 27 1.000 -9.473 15.417 6.519 -99.200 -91.000 PHE 31 1.000 -3.434 2.292 13.696 -99.200 -91.000 PHE 37 1.000 3.141 -8.926 16.605 -99.200 -91.000 TYR 47 0.840 0.979 -5.198 0.550 -99.200 -91.000 TYR 48 0.840 -0.188 -0.504 2.999 -99.200 -91.000 TRP 51 1.040 -3.138 -0.092 -3.559 -99.200 -91.000 TRP6 51 1.020 -2.180 -1.607 -2.042 -99.200 -91.000 PHE 71 1.000 -0.065 0.887 16.220 -99.200 -91.000 PHE 73 1.000 0.770 6.086 13.242 -99.200 -91.000 PHE 76 1.000 -0.892 5.251 0.059 -99.200 -91.000 HIS 91 0.900 -3.841 -3.618 1.476 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x4bA18 GLY 1 HA2 0.00 -0.04 0.15 -0.51 4.01 3.61 1x4bA18 GLY 1 HA3 0.00 -0.08 0.24 -0.51 4.01 3.66 1x4bA18 SER 2 H 0.00 0.25 0.17 -0.55 8.46 8.33 1x4bA18 SER 2 HA 0.00 0.15 0.59 -0.75 4.49 4.48 1x4bA18 SER 2 HB2 0.00 -0.06 -0.08 -0.04 3.95 3.77 1x4bA18 SER 2 HB3 0.00 -0.02 0.10 -0.04 3.93 3.97 1x4bA18 SER 3 H 0.00 0.31 0.21 -0.55 8.46 8.44 1x4bA18 SER 3 HA 0.00 0.11 0.65 -0.75 4.49 4.50 1x4bA18 SER 3 HB2 0.00 0.09 -0.13 -0.04 3.95 3.87 1x4bA18 SER 3 HB3 0.00 -0.01 -0.04 -0.04 3.93 3.85 1x4bA18 GLY 4 H 0.00 0.20 0.01 -0.55 8.43 8.09 1x4bA18 GLY 4 HA2 0.00 0.08 0.35 -0.51 4.01 3.94 1x4bA18 GLY 4 HA3 0.00 0.01 0.50 -0.51 4.01 4.01 1x4bA18 SER 5 H 0.00 0.09 0.05 -0.55 8.46 8.06 1x4bA18 SER 5 HA -0.00 -0.02 0.42 -0.75 4.49 4.14 1x4bA18 SER 5 HB2 -0.00 -0.06 -0.08 -0.04 3.95 3.78 1x4bA18 SER 5 HB3 0.00 0.22 0.12 -0.04 3.93 4.23 1x4bA18 SER 6 H -0.00 0.23 0.18 -0.55 8.46 8.32 1x4bA18 SER 6 HA -0.00 0.20 0.71 -0.75 4.49 4.64 1x4bA18 SER 6 HB2 0.00 0.02 0.07 -0.04 3.95 4.00 1x4bA18 SER 6 HB3 0.00 0.04 -0.32 -0.04 3.93 3.61 1x4bA18 GLY 7 H -0.00 0.36 0.22 -0.55 8.43 8.46 1x4bA18 GLY 7 HA2 -0.00 0.03 0.36 -0.51 4.01 3.88 1x4bA18 GLY 7 HA3 -0.00 0.09 0.44 -0.51 4.01 4.03 1x4bA18 MET 8 H -0.01 0.01 0.13 -0.55 8.47 8.06 1x4bA18 MET 8 HA -0.00 0.20 0.73 -0.75 4.52 4.69 1x4bA18 MET 8 HB2 -0.01 -0.11 0.02 -0.04 2.15 2.01 1x4bA18 MET 8 HB3 -0.01 0.06 -0.09 -0.04 2.03 1.95 1x4bA18 MET 8 HG2 -0.00 -0.00 -0.04 -0.04 2.63 2.55 1x4bA18 MET 8 HG3 -0.00 0.25 0.10 -0.04 2.56 2.86 1x4bA18 MET 8 HE3 -0.00 0.02 -0.03 -0.04 2.10 2.05 1x4bA18 GLU 9 H -0.01 0.01 0.14 -0.55 8.60 8.20 1x4bA18 GLU 9 HA -0.01 -0.02 0.44 -0.75 4.29 3.95 1x4bA18 GLU 9 HB2 -0.01 0.05 -0.38 -0.04 2.09 1.71 1x4bA18 GLU 9 HB3 -0.01 0.04 0.11 -0.04 1.99 2.09 1x4bA18 GLU 9 HG2 -0.01 -0.03 0.08 -0.04 2.34 2.33 1x4bA18 GLU 9 HG3 -0.01 0.00 -0.03 -0.04 2.34 2.27 1x4bA18 LYS 10 H -0.01 0.18 0.16 -0.55 8.42 8.19 1x4bA18 LYS 10 HA -0.01 0.23 0.92 -0.75 4.32 4.71 1x4bA18 LYS 10 HB2 -0.01 -0.08 -0.02 -0.04 1.87 1.72 1x4bA18 LYS 10 HB3 -0.02 0.02 -0.08 -0.04 1.79 1.68 1x4bA18 LYS 10 HG2 -0.01 0.02 0.02 -0.04 1.46 1.45 1x4bA18 LYS 10 HG3 -0.01 0.14 -0.24 -0.04 1.46 1.31 1x4bA18 LYS 10 HD2 -0.01 -0.02 -0.06 -0.04 1.69 1.55 1x4bA18 LYS 10 HD3 -0.01 0.01 -0.04 -0.04 1.68 1.60 1x4bA18 LYS 10 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.91 1x4bA18 LYS 10 HE3 -0.01 0.01 -0.18 -0.04 2.99 2.77 1x4bA18 THR 11 H -0.01 0.28 0.15 -0.55 8.28 8.15 1x4bA18 THR 11 HA -0.01 0.14 0.90 -0.75 4.39 4.65 1x4bA18 THR 11 HB -0.01 0.04 0.02 -0.04 4.32 4.33 1x4bA18 THR 11 HG23 -0.01 0.05 -0.25 -0.04 1.22 0.96 1x4bA18 LEU 12 H -0.01 0.23 0.17 -0.55 8.37 8.21 1x4bA18 LEU 12 HA -0.01 0.19 0.81 -0.75 4.35 4.59 1x4bA18 LEU 12 HB2 -0.02 -0.02 -0.10 -0.04 1.64 1.47 1x4bA18 LEU 12 HB3 -0.01 0.09 0.03 -0.04 1.64 1.70 1x4bA18 LEU 12 HG -0.01 0.13 0.07 -0.04 1.64 1.78 1x4bA18 LEU 12 HD13 -0.02 -0.00 -0.11 -0.04 0.93 0.76 1x4bA18 LEU 12 HD23 -0.01 0.01 0.05 -0.04 0.89 0.90 1x4bA18 GLU 13 H -0.01 0.14 0.14 -0.55 8.60 8.32 1x4bA18 GLU 13 HA -0.01 0.13 0.67 -0.75 4.29 4.32 1x4bA18 GLU 13 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.12 1x4bA18 GLU 13 HB3 -0.01 0.05 -0.05 -0.04 1.99 1.94 1x4bA18 GLU 13 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 1x4bA18 GLU 13 HG3 -0.01 -0.05 -0.04 -0.04 2.34 2.20 1x4bA18 THR 14 H -0.01 0.17 0.16 -0.55 8.28 8.05 1x4bA18 THR 14 HA -0.01 0.12 0.79 -0.75 4.39 4.54 1x4bA18 THR 14 HB -0.01 -0.01 0.18 -0.04 4.32 4.44 1x4bA18 THR 14 HG23 -0.01 0.01 -0.13 -0.04 1.22 1.05 1x4bA18 VAL 15 H -0.00 0.31 0.17 -0.55 8.24 8.17 1x4bA18 VAL 15 HA 0.00 0.20 0.79 -0.75 4.13 4.37 1x4bA18 VAL 15 HB 0.00 -0.04 0.03 -0.04 2.12 2.08 1x4bA18 VAL 15 HG13 -0.00 0.06 -0.30 -0.04 0.97 0.68 1x4bA18 VAL 15 HG23 -0.00 0.02 -0.15 -0.04 0.95 0.77 1x4bA18 PRO 16 HA 0.02 0.15 0.55 -0.51 4.44 4.66 1x4bA18 PRO 16 HB2 0.01 0.13 -0.05 -0.04 2.28 2.33 1x4bA18 PRO 16 HB3 0.03 0.02 0.06 -0.04 2.02 2.09 1x4bA18 PRO 16 HG2 0.01 0.05 0.06 -0.04 2.03 2.12 1x4bA18 PRO 16 HG3 0.01 0.06 0.06 -0.04 2.03 2.12 1x4bA18 PRO 16 HD2 0.01 0.07 0.20 -0.04 3.68 3.91 1x4bA18 PRO 16 HD3 0.01 0.18 0.19 -0.04 3.65 3.99 1x4bA18 LEU 17 H 0.00 0.12 -0.05 -0.55 8.37 7.90 1x4bA18 LEU 17 HA 0.00 0.00 0.30 -0.75 4.35 3.90 1x4bA18 LEU 17 HB2 -0.00 0.00 -0.43 -0.04 1.64 1.17 1x4bA18 LEU 17 HB3 0.00 0.09 0.24 -0.04 1.64 1.93 1x4bA18 LEU 17 HG -0.00 -0.03 -0.03 -0.04 1.64 1.54 1x4bA18 LEU 17 HD13 -0.00 0.00 -0.07 -0.04 0.93 0.82 1x4bA18 LEU 17 HD23 -0.00 -0.01 -0.19 -0.04 0.89 0.65 1x4bA18 GLU 18 H 0.00 0.67 0.16 -0.55 8.60 8.89 1x4bA18 GLU 18 HA -0.00 -0.00 0.30 -0.75 4.29 3.83 1x4bA18 GLU 18 HB2 0.00 0.10 0.09 -0.04 2.09 2.24 1x4bA18 GLU 18 HB3 -0.00 -0.12 -0.11 -0.04 1.99 1.72 1x4bA18 GLU 18 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.29 1x4bA18 GLU 18 HG3 -0.00 -0.04 0.03 -0.04 2.34 2.29 1x4bA18 ARG 19 H -0.01 0.13 0.03 -0.55 8.46 8.07 1x4bA18 ARG 19 HA -0.01 0.17 0.59 -0.75 4.34 4.34 1x4bA18 ARG 19 HB2 -0.01 0.02 0.15 -0.04 1.90 2.02 1x4bA18 ARG 19 HB3 -0.00 0.04 0.09 -0.04 1.80 1.88 1x4bA18 ARG 19 HG2 -0.01 -0.02 0.08 -0.04 1.67 1.68 1x4bA18 ARG 19 HG3 -0.01 0.00 0.02 -0.04 1.67 1.65 1x4bA18 ARG 19 HD2 -0.01 0.00 0.04 -0.04 3.22 3.21 1x4bA18 ARG 19 HD3 -0.01 0.01 0.07 -0.04 3.22 3.25 1x4bA18 LYS 20 H -0.01 0.43 -0.30 -0.55 8.42 7.99 1x4bA18 LYS 20 HA -0.03 -0.02 0.23 -0.75 4.32 3.74 1x4bA18 LYS 20 HB2 -0.02 0.17 -0.16 -0.04 1.87 1.82 1x4bA18 LYS 20 HB3 -0.03 -0.05 0.09 -0.04 1.79 1.75 1x4bA18 LYS 20 HG2 -0.03 -0.01 -0.02 -0.04 1.46 1.35 1x4bA18 LYS 20 HG3 -0.02 0.02 0.00 -0.04 1.46 1.42 1x4bA18 LYS 20 HD2 -0.01 -0.07 -0.21 -0.04 1.69 1.36 1x4bA18 LYS 20 HD3 -0.01 0.02 -0.10 -0.04 1.68 1.55 1x4bA18 LYS 20 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1x4bA18 LYS 20 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.95 1x4bA18 LYS 21 H -0.03 0.22 -0.18 -0.55 8.42 7.88 1x4bA18 LYS 21 HA -0.03 0.15 0.80 -0.75 4.32 4.48 1x4bA18 LYS 21 HB2 -0.01 -0.08 -0.13 -0.04 1.87 1.60 1x4bA18 LYS 21 HB3 -0.02 0.03 -0.07 -0.04 1.79 1.69 1x4bA18 LYS 21 HG2 -0.02 0.24 -0.02 -0.04 1.46 1.62 1x4bA18 LYS 21 HG3 -0.01 -0.04 -0.26 -0.04 1.46 1.11 1x4bA18 LYS 21 HD2 -0.01 0.02 -0.02 -0.04 1.69 1.64 1x4bA18 LYS 21 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.57 1x4bA18 LYS 21 HE2 -0.02 -0.07 0.01 -0.04 2.99 2.88 1x4bA18 LYS 21 HE3 -0.02 0.05 0.05 -0.04 2.99 3.03 1x4bA18 ARG 22 H -0.04 0.18 0.05 -0.55 8.46 8.10 1x4bA18 ARG 22 HA -0.05 -0.04 0.37 -0.75 4.34 3.87 1x4bA18 ARG 22 HB2 -0.03 0.16 -0.14 -0.04 1.90 1.86 1x4bA18 ARG 22 HB3 -0.03 -0.08 0.11 -0.04 1.80 1.76 1x4bA18 ARG 22 HG2 -0.03 -0.01 0.07 -0.04 1.67 1.66 1x4bA18 ARG 22 HG3 -0.03 0.05 -0.05 -0.04 1.67 1.60 1x4bA18 ARG 22 HD2 -0.03 -0.04 -0.02 -0.04 3.22 3.09 1x4bA18 ARG 22 HD3 -0.03 0.02 -0.00 -0.04 3.22 3.17 1x4bA18 GLU 23 H -0.11 0.06 -0.01 -0.55 8.60 7.99 1x4bA18 GLU 23 HA -0.11 0.33 0.73 -0.75 4.29 4.49 1x4bA18 GLU 23 HB2 -0.21 -0.05 0.04 -0.04 2.09 1.82 1x4bA18 GLU 23 HB3 -0.59 0.07 -0.08 -0.04 1.99 1.35 1x4bA18 GLU 23 HG2 -0.13 0.08 -0.03 -0.04 2.34 2.21 1x4bA18 GLU 23 HG3 -0.08 0.01 -0.18 -0.04 2.34 2.05 1x4bA18 LYS 24 H -0.21 0.08 0.09 -0.55 8.42 7.83 1x4bA18 LYS 24 HA -0.22 0.15 0.37 -0.75 4.32 3.87 1x4bA18 LYS 24 HB2 -0.12 -0.03 0.13 -0.04 1.87 1.81 1x4bA18 LYS 24 HB3 -0.04 0.05 -0.03 -0.04 1.79 1.73 1x4bA18 LYS 24 HG2 0.01 0.05 -0.00 -0.04 1.46 1.48 1x4bA18 LYS 24 HG3 0.00 0.02 0.07 -0.04 1.46 1.52 1x4bA18 LYS 24 HD2 -0.04 0.03 -0.00 -0.04 1.69 1.64 1x4bA18 LYS 24 HD3 -0.10 -0.05 0.02 -0.04 1.68 1.51 1x4bA18 LYS 24 HE2 -0.00 0.02 -0.00 -0.04 2.99 2.96 1x4bA18 LYS 24 HE3 0.00 0.02 -0.00 -0.04 2.99 2.97 1x4bA18 GLU 25 H -0.04 -0.05 -0.47 -0.55 8.60 7.49 1x4bA18 GLU 25 HA 0.03 0.14 0.38 -0.75 4.29 4.09 1x4bA18 GLU 25 HB2 -0.02 -0.09 0.01 -0.04 2.09 1.95 1x4bA18 GLU 25 HB3 -0.01 0.11 -0.03 -0.04 1.99 2.01 1x4bA18 GLU 25 HG2 0.00 0.02 -0.02 -0.04 2.34 2.30 1x4bA18 GLU 25 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 1x4bA18 GLN 26 H 0.04 0.24 -0.24 -0.55 8.47 7.96 1x4bA18 GLN 26 HA 0.07 0.07 0.40 -0.75 4.36 4.15 1x4bA18 GLN 26 HB2 0.09 0.01 0.14 -0.04 2.15 2.35 1x4bA18 GLN 26 HB3 0.04 0.01 0.16 -0.04 2.02 2.18 1x4bA18 GLN 26 HG2 0.08 -0.05 0.29 -0.04 2.40 2.68 1x4bA18 GLN 26 HG3 0.31 0.01 -0.17 -0.04 2.39 2.50 1x4bA18 GLN 26 HE21 0.24 -0.03 -0.01 -0.04 6.97 7.13 1x4bA18 GLN 26 HE22 0.09 -0.03 0.02 -0.04 7.69 7.72 1x4bA18 PHE 27 H 0.26 0.00 -1.04 -0.55 8.34 7.00 1x4bA18 PHE 27 HA 0.01 0.09 0.59 -0.75 4.62 4.56 1x4bA18 PHE 27 HB2 0.01 -0.05 0.18 -0.04 3.15 3.26 1x4bA18 PHE 27 HB3 0.02 -0.04 -0.06 -0.04 3.06 2.93 1x4bA18 PHE 27 HD2 0.01 0.01 -0.11 -0.04 7.28 7.14 1x4bA18 PHE 27 HE2 0.00 -0.01 -0.05 -0.04 7.38 7.27 1x4bA18 PHE 27 HZ -0.00 -0.02 -0.05 -0.04 7.32 7.21 1x4bA18 ARG 28 H 0.17 0.35 0.00 -0.55 8.46 8.44 1x4bA18 ARG 28 HA 0.11 0.15 0.81 -0.75 4.34 4.65 1x4bA18 ARG 28 HB2 0.11 0.04 0.06 -0.04 1.90 2.07 1x4bA18 ARG 28 HB3 0.14 -0.05 0.05 -0.04 1.80 1.90 1x4bA18 ARG 28 HG2 0.11 -0.09 -0.18 -0.04 1.67 1.46 1x4bA18 ARG 28 HG3 0.15 -0.05 -0.23 -0.04 1.67 1.50 1x4bA18 ARG 28 HD2 0.10 -0.10 -0.04 -0.04 3.22 3.13 1x4bA18 ARG 28 HD3 0.10 0.24 0.02 -0.04 3.22 3.53 1x4bA18 LYS 29 H 0.12 0.31 -0.13 -0.55 8.42 8.17 1x4bA18 LYS 29 HA 0.12 0.01 0.60 -0.75 4.32 4.30 1x4bA18 LYS 29 HB2 0.05 -0.10 -0.05 -0.04 1.87 1.73 1x4bA18 LYS 29 HB3 0.07 -0.01 0.02 -0.04 1.79 1.82 1x4bA18 LYS 29 HG2 0.17 0.08 -0.38 -0.04 1.46 1.29 1x4bA18 LYS 29 HG3 0.02 -0.10 -0.16 -0.04 1.46 1.18 1x4bA18 LYS 29 HD2 -0.00 -0.02 -0.12 -0.04 1.69 1.51 1x4bA18 LYS 29 HD3 0.13 0.02 -0.24 -0.04 1.68 1.56 1x4bA18 LYS 29 HE2 -1.13 -0.02 -0.14 -0.04 2.99 1.66 1x4bA18 LYS 29 HE3 -0.39 -0.05 -0.13 -0.04 2.99 2.38 1x4bA18 LEU 30 H 0.14 0.39 0.24 -0.55 8.37 8.60 1x4bA18 LEU 30 HA 0.14 0.26 0.70 -0.75 4.35 4.70 1x4bA18 LEU 30 HB2 0.18 0.07 0.14 -0.04 1.64 1.99 1x4bA18 LEU 30 HB3 0.09 -0.08 -0.06 -0.04 1.64 1.54 1x4bA18 LEU 30 HG 0.06 0.13 -0.12 -0.04 1.64 1.67 1x4bA18 LEU 30 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 1x4bA18 LEU 30 HD23 0.04 -0.02 -0.13 -0.04 0.89 0.73 1x4bA18 PHE 31 H 0.26 0.39 0.01 -0.55 8.34 8.45 1x4bA18 PHE 31 HA 0.17 0.23 1.01 -0.75 4.62 5.27 1x4bA18 PHE 31 HB2 0.19 0.01 0.03 -0.04 3.15 3.34 1x4bA18 PHE 31 HB3 0.06 -0.14 0.16 -0.04 3.06 3.09 1x4bA18 PHE 31 HD2 0.21 -0.05 -0.21 -0.04 7.28 7.20 1x4bA18 PHE 31 HE2 -0.18 -0.05 -0.13 -0.04 7.38 6.98 1x4bA18 PHE 31 HZ -1.76 -0.06 -0.10 -0.04 7.32 5.36 1x4bA18 ILE 32 H -0.27 0.54 0.28 -0.55 8.25 8.25 1x4bA18 ILE 32 HA 0.04 0.05 0.76 -0.75 4.18 4.28 1x4bA18 ILE 32 HB -0.18 -0.12 -0.03 -0.04 1.89 1.53 1x4bA18 ILE 32 HG12 -0.22 0.08 -0.14 -0.04 1.49 1.16 1x4bA18 ILE 32 HG13 -0.53 0.00 -0.17 -0.04 1.21 0.48 1x4bA18 ILE 32 HG23 0.13 0.02 -0.21 -0.04 0.93 0.83 1x4bA18 ILE 32 HD13 -0.24 0.01 -0.21 -0.04 0.88 0.40 1x4bA18 GLY 33 H 0.10 0.64 0.26 -0.55 8.43 8.88 1x4bA18 GLY 33 HA2 0.11 0.05 1.02 -0.51 4.01 4.67 1x4bA18 GLY 33 HA3 0.18 0.06 0.34 -0.51 4.01 4.08 1x4bA18 GLY 34 H 0.05 0.60 0.34 -0.55 8.43 8.88 1x4bA18 GLY 34 HA2 -0.06 -0.06 0.44 -0.51 4.01 3.83 1x4bA18 GLY 34 HA3 -0.01 0.21 0.93 -0.51 4.01 4.62 1x4bA18 LEU 35 H -0.11 0.26 0.31 -0.55 8.37 8.29 1x4bA18 LEU 35 HA -0.08 0.30 0.80 -0.75 4.35 4.61 1x4bA18 LEU 35 HB2 -0.07 -0.21 -0.14 -0.04 1.64 1.17 1x4bA18 LEU 35 HB3 -0.06 0.11 0.01 -0.04 1.64 1.66 1x4bA18 LEU 35 HG -0.06 0.11 -0.61 -0.04 1.64 1.05 1x4bA18 LEU 35 HD13 -0.10 0.07 -0.26 -0.04 0.93 0.60 1x4bA18 LEU 35 HD23 0.00 0.04 -0.58 -0.04 0.89 0.31 1x4bA18 SER 36 H -0.39 0.13 -0.02 -0.55 8.46 7.64 1x4bA18 SER 36 HA -0.87 0.10 0.28 -0.75 4.49 3.25 1x4bA18 SER 36 HB2 -0.21 0.05 -0.05 -0.04 3.95 3.70 1x4bA18 SER 36 HB3 -0.17 0.14 -0.34 -0.04 3.93 3.52 1x4bA18 PHE 37 H -0.26 -0.12 -0.72 -0.55 8.34 6.69 1x4bA18 PHE 37 HA -0.04 -0.13 0.07 -0.75 4.62 3.77 1x4bA18 PHE 37 HB2 -0.01 0.23 0.18 -0.04 3.15 3.50 1x4bA18 PHE 37 HB3 -0.02 -0.06 0.01 -0.04 3.06 2.95 1x4bA18 PHE 37 HD2 -0.00 -0.00 -0.37 -0.04 7.28 6.86 1x4bA18 PHE 37 HE2 0.02 0.10 -0.08 -0.04 7.38 7.39 1x4bA18 PHE 37 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1x4bA18 GLU 38 H -0.05 0.25 -0.72 -0.55 8.60 7.53 1x4bA18 GLU 38 HA 0.03 0.18 0.70 -0.75 4.29 4.44 1x4bA18 GLU 38 HB2 -0.02 0.08 0.01 -0.04 2.09 2.12 1x4bA18 GLU 38 HB3 -0.02 -0.06 0.01 -0.04 1.99 1.88 1x4bA18 GLU 38 HG2 0.01 -0.02 -0.00 -0.04 2.34 2.28 1x4bA18 GLU 38 HG3 0.03 0.05 -0.06 -0.04 2.34 2.31 1x4bA18 THR 39 H -0.05 0.31 0.06 -0.55 8.28 8.05 1x4bA18 THR 39 HA -0.03 -0.10 0.28 -0.75 4.39 3.79 1x4bA18 THR 39 HB -0.06 0.04 0.16 -0.04 4.32 4.42 1x4bA18 THR 39 HG23 -0.01 -0.01 -0.16 -0.04 1.22 1.00 1x4bA18 THR 40 H -0.01 -0.03 0.16 -0.55 8.28 7.85 1x4bA18 THR 40 HA -0.03 0.22 0.47 -0.75 4.39 4.30 1x4bA18 THR 40 HB -0.01 -0.13 0.21 -0.04 4.32 4.34 1x4bA18 THR 40 HG23 -0.01 0.06 0.07 -0.04 1.22 1.30 1x4bA18 GLU 41 H -0.02 0.19 0.11 -0.55 8.60 8.33 1x4bA18 GLU 41 HA -0.03 0.15 0.26 -0.75 4.29 3.91 1x4bA18 GLU 41 HB2 -0.01 -0.07 0.14 -0.04 2.09 2.11 1x4bA18 GLU 41 HB3 -0.02 0.13 -0.02 -0.04 1.99 2.04 1x4bA18 GLU 41 HG2 -0.05 -0.05 -0.08 -0.04 2.34 2.12 1x4bA18 GLU 41 HG3 -0.03 -0.01 0.11 -0.04 2.34 2.36 1x4bA18 GLU 42 H -0.00 0.11 -0.03 -0.55 8.60 8.13 1x4bA18 GLU 42 HA 0.02 0.14 0.37 -0.75 4.29 4.06 1x4bA18 GLU 42 HB2 0.00 -0.01 0.13 -0.04 2.09 2.18 1x4bA18 GLU 42 HB3 0.01 0.05 -0.02 -0.04 1.99 2.00 1x4bA18 GLU 42 HG2 0.01 0.02 0.01 -0.04 2.34 2.34 1x4bA18 GLU 42 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 1x4bA18 SER 43 H 0.01 0.07 -0.17 -0.55 8.46 7.83 1x4bA18 SER 43 HA 0.03 0.07 0.24 -0.75 4.49 4.08 1x4bA18 SER 43 HB2 0.00 -0.13 0.01 -0.04 3.95 3.80 1x4bA18 SER 43 HB3 -0.00 0.07 -0.10 -0.04 3.93 3.85 1x4bA18 LEU 44 H 0.04 0.46 -0.64 -0.55 8.37 7.68 1x4bA18 LEU 44 HA 0.20 -0.00 0.30 -0.75 4.35 4.09 1x4bA18 LEU 44 HB2 0.04 0.03 -0.11 -0.04 1.64 1.56 1x4bA18 LEU 44 HB3 0.03 0.15 0.03 -0.04 1.64 1.82 1x4bA18 LEU 44 HG 0.21 -0.05 -0.24 -0.04 1.64 1.52 1x4bA18 LEU 44 HD13 0.08 -0.02 -0.14 -0.04 0.93 0.81 1x4bA18 LEU 44 HD23 -0.13 -0.02 -0.19 -0.04 0.89 0.52 1x4bA18 ARG 45 H 0.08 0.52 -0.10 -0.55 8.46 8.40 1x4bA18 ARG 45 HA 0.13 0.01 0.33 -0.75 4.34 4.05 1x4bA18 ARG 45 HB2 0.04 0.01 0.25 -0.04 1.90 2.16 1x4bA18 ARG 45 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 1x4bA18 ARG 45 HG2 0.00 -0.05 -0.01 -0.04 1.67 1.58 1x4bA18 ARG 45 HG3 0.01 0.01 -0.09 -0.04 1.67 1.56 1x4bA18 ARG 45 HD2 -0.02 -0.04 -0.02 -0.04 3.22 3.10 1x4bA18 ARG 45 HD3 -0.03 -0.05 -0.09 -0.04 3.22 3.02 1x4bA18 ASN 46 H 0.07 0.72 0.00 -0.55 8.53 8.77 1x4bA18 ASN 46 HA 0.03 -0.01 0.25 -0.75 4.76 4.27 1x4bA18 ASN 46 HB2 0.03 -0.09 -0.02 -0.04 2.88 2.76 1x4bA18 ASN 46 HB3 0.07 0.12 -0.01 -0.04 2.79 2.93 1x4bA18 ASN 46 HD21 0.00 -0.00 -0.00 -0.04 7.03 6.99 1x4bA18 ASN 46 HD22 0.01 -0.03 0.00 -0.04 7.74 7.68 1x4bA18 TYR 47 H 0.23 0.23 -1.05 -0.55 8.29 7.15 1x4bA18 TYR 47 HA -0.09 0.08 0.76 -0.75 4.56 4.56 1x4bA18 TYR 47 HB2 -0.00 -0.03 0.07 -0.04 3.06 3.05 1x4bA18 TYR 47 HB3 0.09 0.23 0.18 -0.04 2.98 3.44 1x4bA18 TYR 47 HD2 -0.36 -0.02 -0.03 -0.04 7.15 6.71 1x4bA18 TYR 47 HE2 -0.50 0.01 0.02 -0.04 6.85 6.34 1x4bA18 TYR 48 H 0.42 0.80 0.31 -0.55 8.29 9.27 1x4bA18 TYR 48 HA 0.62 0.03 0.66 -0.75 4.56 5.11 1x4bA18 TYR 48 HB2 0.13 0.13 0.08 -0.04 3.06 3.36 1x4bA18 TYR 48 HB3 0.05 -0.09 0.15 -0.04 2.98 3.05 1x4bA18 TYR 48 HD2 0.39 0.07 0.01 -0.04 7.15 7.58 1x4bA18 TYR 48 HE2 0.17 -0.01 -0.11 -0.04 6.85 6.86 1x4bA18 GLU 49 H 0.07 0.18 -0.82 -0.55 8.60 7.48 1x4bA18 GLU 49 HA 0.10 0.29 0.87 -0.75 4.29 4.80 1x4bA18 GLU 49 HB2 0.03 0.14 -0.15 -0.04 2.09 2.07 1x4bA18 GLU 49 HB3 0.01 -0.05 -0.12 -0.04 1.99 1.78 1x4bA18 GLU 49 HG2 0.03 -0.08 0.02 -0.04 2.34 2.27 1x4bA18 GLU 49 HG3 0.04 -0.13 -0.36 -0.04 2.34 1.85 1x4bA18 GLN 50 H -0.12 0.24 -0.11 -0.55 8.47 7.93 1x4bA18 GLN 50 HA -0.12 0.09 0.42 -0.75 4.36 4.00 1x4bA18 GLN 50 HB2 -0.87 -0.01 0.17 -0.04 2.15 1.39 1x4bA18 GLN 50 HB3 -0.46 -0.01 0.01 -0.04 2.02 1.52 1x4bA18 GLN 50 HG2 -0.24 -0.04 0.03 -0.04 2.40 2.11 1x4bA18 GLN 50 HG3 -0.29 0.05 0.09 -0.04 2.39 2.21 1x4bA18 GLN 50 HE21 -1.10 0.19 0.20 -0.04 6.97 6.22 1x4bA18 GLN 50 HE22 -0.80 -0.05 0.11 -0.04 7.69 6.91 1x4bA18 TRP 51 H -0.06 0.14 -0.05 -0.55 7.97 7.46 1x4bA18 TRP 51 HA 0.02 0.05 0.32 -0.75 4.62 4.25 1x4bA18 TRP 51 HB2 0.29 0.02 -0.02 -0.04 3.23 3.48 1x4bA18 TRP 51 HB3 -0.07 0.00 -0.06 -0.04 3.23 3.06 1x4bA18 TRP 51 HD1 -0.03 -0.02 -0.04 -0.04 7.22 7.09 1x4bA18 TRP 51 HE1 0.01 0.07 -0.10 -0.04 10.20 10.14 1x4bA18 TRP 51 HE3 0.07 -0.07 0.08 -0.04 7.59 7.62 1x4bA18 TRP 51 HZ2 0.07 0.13 0.06 -0.04 7.44 7.65 1x4bA18 TRP 51 HZ3 -1.20 -0.03 -0.12 -0.04 7.13 5.74 1x4bA18 TRP 51 HH2 -1.35 -0.01 0.02 -0.04 7.19 5.81 1x4bA18 GLY 52 H 0.61 0.29 -0.55 -0.55 8.43 8.24 1x4bA18 GLY 52 HA2 0.24 0.13 0.34 -0.51 4.01 4.22 1x4bA18 GLY 52 HA3 0.54 -0.17 0.23 -0.51 4.01 4.10 1x4bA18 LYS 53 H 0.17 0.06 0.13 -0.55 8.42 8.23 1x4bA18 LYS 53 HA 0.04 0.19 0.75 -0.75 4.32 4.55 1x4bA18 LYS 53 HB2 0.07 -0.08 0.15 -0.04 1.87 1.97 1x4bA18 LYS 53 HB3 0.03 0.05 -0.07 -0.04 1.79 1.77 1x4bA18 LYS 53 HG2 0.03 0.00 -0.01 -0.04 1.46 1.44 1x4bA18 LYS 53 HG3 0.05 0.15 -0.07 -0.04 1.46 1.55 1x4bA18 LYS 53 HD2 0.05 -0.05 0.02 -0.04 1.69 1.66 1x4bA18 LYS 53 HD3 0.03 0.01 -0.01 -0.04 1.68 1.66 1x4bA18 LYS 53 HE2 0.08 0.00 -0.11 -0.04 2.99 2.93 1x4bA18 LYS 53 HE3 0.06 -0.06 0.01 -0.04 2.99 2.96 1x4bA18 LEU 54 H -0.08 0.21 0.10 -0.55 8.37 8.05 1x4bA18 LEU 54 HA -0.22 0.12 0.42 -0.75 4.35 3.92 1x4bA18 LEU 54 HB2 -0.11 -0.05 -0.01 -0.04 1.64 1.43 1x4bA18 LEU 54 HB3 -0.20 -0.03 -0.19 -0.04 1.64 1.17 1x4bA18 LEU 54 HG -0.22 0.17 -0.01 -0.04 1.64 1.53 1x4bA18 LEU 54 HD13 -0.08 -0.03 -0.10 -0.04 0.93 0.68 1x4bA18 LEU 54 HD23 -1.28 0.01 -0.26 -0.04 0.89 -0.69 1x4bA18 THR 55 H -0.02 0.75 0.35 -0.55 8.28 8.82 1x4bA18 THR 55 HA 0.00 0.05 0.46 -0.75 4.39 4.14 1x4bA18 THR 55 HB 0.02 -0.07 0.06 -0.04 4.32 4.29 1x4bA18 THR 55 HG23 0.04 0.00 -0.10 -0.04 1.22 1.12 1x4bA18 ASP 56 H -0.03 0.22 -0.20 -0.55 8.40 7.84 1x4bA18 ASP 56 HA -0.00 0.15 0.60 -0.75 4.63 4.63 1x4bA18 ASP 56 HB2 0.01 0.01 -0.25 -0.04 2.71 2.43 1x4bA18 ASP 56 HB3 0.02 -0.08 -0.02 -0.04 2.70 2.58 1x4bA18 CYS 57 H -0.01 0.25 0.04 -0.55 8.50 8.24 1x4bA18 CYS 57 HA -0.02 0.36 1.13 -0.75 4.58 5.29 1x4bA18 CYS 57 HB2 -0.04 0.06 0.03 -0.04 2.97 2.97 1x4bA18 CYS 57 HB3 -0.05 -0.00 -0.08 -0.04 2.97 2.80 1x4bA18 VAL 58 H 0.03 0.62 0.29 -0.55 8.24 8.64 1x4bA18 VAL 58 HA -0.00 0.17 0.97 -0.75 4.13 4.51 1x4bA18 VAL 58 HB 0.30 -0.02 0.03 -0.04 2.12 2.39 1x4bA18 VAL 58 HG13 0.13 -0.01 -0.14 -0.04 0.97 0.92 1x4bA18 VAL 58 HG23 0.06 0.03 -0.15 -0.04 0.95 0.85 1x4bA18 VAL 59 H -0.08 0.24 0.12 -0.55 8.24 7.96 1x4bA18 VAL 59 HA -0.33 0.13 1.01 -0.75 4.13 4.18 1x4bA18 VAL 59 HB -0.12 -0.01 -0.25 -0.04 2.12 1.70 1x4bA18 VAL 59 HG13 -0.08 -0.04 0.08 -0.04 0.97 0.89 1x4bA18 VAL 59 HG23 -0.16 0.06 -0.15 -0.04 0.95 0.66 1x4bA18 MET 60 H -0.71 0.40 0.41 -0.55 8.47 8.02 1x4bA18 MET 60 HA -0.24 0.06 0.46 -0.75 4.52 4.05 1x4bA18 MET 60 HB2 -1.88 0.15 0.16 -0.04 2.15 0.53 1x4bA18 MET 60 HB3 -0.55 0.00 0.04 -0.04 2.03 1.47 1x4bA18 MET 60 HG2 -0.67 -0.06 0.02 -0.04 2.63 1.89 1x4bA18 MET 60 HG3 -0.20 0.04 -0.03 -0.04 2.56 2.32 1x4bA18 MET 60 HE3 0.07 -0.03 -0.19 -0.04 2.10 1.91 1x4bA18 ARG 61 H -0.12 0.29 0.19 -0.55 8.46 8.27 1x4bA18 ARG 61 HA -0.10 -0.18 0.80 -0.75 4.34 4.11 1x4bA18 ARG 61 HB2 -0.05 0.03 -0.18 -0.04 1.90 1.66 1x4bA18 ARG 61 HB3 -0.05 -0.03 -0.49 -0.04 1.80 1.19 1x4bA18 ARG 61 HG2 -0.07 0.03 -0.01 -0.04 1.67 1.57 1x4bA18 ARG 61 HG3 -0.11 0.02 -0.54 -0.04 1.67 1.01 1x4bA18 ARG 61 HD2 -0.04 -0.07 -0.04 -0.04 3.22 3.02 1x4bA18 ARG 61 HD3 -0.04 0.07 -0.10 -0.04 3.22 3.12 1x4bA18 ASP 62 H -0.05 0.04 -0.17 -0.55 8.40 7.68 1x4bA18 ASP 62 HA -0.00 0.22 0.43 -0.75 4.63 4.53 1x4bA18 ASP 62 HB2 -0.05 -0.24 0.20 -0.04 2.71 2.58 1x4bA18 ASP 62 HB3 -0.03 -0.11 0.13 -0.04 2.70 2.64 1x4bA18 PRO 63 HA -0.00 0.17 0.47 -0.51 4.44 4.57 1x4bA18 PRO 63 HB2 0.01 0.06 0.01 -0.04 2.28 2.32 1x4bA18 PRO 63 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 1x4bA18 PRO 63 HG2 0.02 0.04 0.07 -0.04 2.03 2.12 1x4bA18 PRO 63 HG3 0.03 0.08 0.09 -0.04 2.03 2.20 1x4bA18 PRO 63 HD2 0.01 0.01 0.25 -0.04 3.68 3.91 1x4bA18 PRO 63 HD3 0.03 0.25 0.30 -0.04 3.65 4.19 1x4bA18 ALA 64 H -0.01 -0.04 -0.14 -0.55 8.40 7.66 1x4bA18 ALA 64 HA -0.01 0.25 0.73 -0.75 4.34 4.56 1x4bA18 ALA 64 HB3 -0.01 0.01 0.02 -0.04 1.41 1.39 1x4bA18 SER 65 H -0.03 -0.15 -0.09 -0.55 8.46 7.65 1x4bA18 SER 65 HA -0.03 0.19 0.51 -0.75 4.49 4.41 1x4bA18 SER 65 HB2 -0.06 -0.10 0.14 -0.04 3.95 3.90 1x4bA18 SER 65 HB3 -0.07 -0.10 -0.01 -0.04 3.93 3.71 1x4bA18 LYS 66 H -0.03 0.26 -0.10 -0.55 8.42 8.00 1x4bA18 LYS 66 HA -0.02 0.14 0.23 -0.75 4.32 3.91 1x4bA18 LYS 66 HB2 -0.02 0.04 -0.61 -0.04 1.87 1.25 1x4bA18 LYS 66 HB3 -0.02 0.06 0.26 -0.04 1.79 2.06 1x4bA18 LYS 66 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1x4bA18 LYS 66 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.40 1x4bA18 LYS 66 HD2 -0.01 -0.00 -0.04 -0.04 1.69 1.60 1x4bA18 LYS 66 HD3 -0.01 0.07 -0.13 -0.04 1.68 1.57 1x4bA18 LYS 66 HE2 -0.01 -0.00 -0.01 -0.04 2.99 2.92 1x4bA18 LYS 66 HE3 -0.01 -0.04 -0.00 -0.04 2.99 2.90 1x4bA18 ARG 67 H -0.05 -0.18 -0.09 -0.55 8.46 7.59 1x4bA18 ARG 67 HA -0.03 0.32 0.99 -0.75 4.34 4.87 1x4bA18 ARG 67 HB2 -0.08 -0.14 0.16 -0.04 1.90 1.79 1x4bA18 ARG 67 HB3 -0.05 0.08 0.08 -0.04 1.80 1.87 1x4bA18 ARG 67 HG2 -0.03 0.11 -0.11 -0.04 1.67 1.60 1x4bA18 ARG 67 HG3 -0.05 0.05 -0.28 -0.04 1.67 1.35 1x4bA18 ARG 67 HD2 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1x4bA18 ARG 67 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 1x4bA18 SER 68 H -0.07 0.26 0.24 -0.55 8.46 8.34 1x4bA18 SER 68 HA -0.05 0.19 0.75 -0.75 4.49 4.63 1x4bA18 SER 68 HB2 0.13 -0.23 -0.01 -0.04 3.95 3.79 1x4bA18 SER 68 HB3 0.01 0.16 0.08 -0.04 3.93 4.14 1x4bA18 ARG 69 H -0.10 0.73 0.29 -0.55 8.46 8.83 1x4bA18 ARG 69 HA 0.06 0.15 0.70 -0.75 4.34 4.50 1x4bA18 ARG 69 HB2 -0.44 0.13 -0.17 -0.04 1.90 1.38 1x4bA18 ARG 69 HB3 0.22 0.05 -0.09 -0.04 1.80 1.94 1x4bA18 ARG 69 HG2 -0.02 -0.25 -0.67 -0.04 1.67 0.69 1x4bA18 ARG 69 HG3 -0.10 0.05 -0.38 -0.04 1.67 1.20 1x4bA18 ARG 69 HD2 0.12 0.03 -0.13 -0.04 3.22 3.20 1x4bA18 ARG 69 HD3 0.38 0.05 -0.09 -0.04 3.22 3.53 1x4bA18 GLY 70 H 0.03 0.18 0.08 -0.55 8.43 8.17 1x4bA18 GLY 70 HA2 0.03 -0.16 0.24 -0.51 4.01 3.61 1x4bA18 GLY 70 HA3 0.14 0.20 0.72 -0.51 4.01 4.56 1x4bA18 PHE 71 H -0.24 0.17 0.09 -0.55 8.34 7.81 1x4bA18 PHE 71 HA -0.25 0.17 0.63 -0.75 4.62 4.42 1x4bA18 PHE 71 HB2 -0.41 0.30 0.24 -0.04 3.15 3.25 1x4bA18 PHE 71 HB3 -0.04 -0.09 -0.34 -0.04 3.06 2.55 1x4bA18 PHE 71 HD2 -0.70 0.10 -0.27 -0.04 7.28 6.37 1x4bA18 PHE 71 HE2 -0.03 0.01 -0.11 -0.04 7.38 7.21 1x4bA18 PHE 71 HZ 0.15 0.02 -0.06 -0.04 7.32 7.38 1x4bA18 GLY 72 H -0.43 0.61 0.35 -0.55 8.43 8.41 1x4bA18 GLY 72 HA2 -1.06 -0.06 0.64 -0.51 4.01 3.02 1x4bA18 GLY 72 HA3 -0.50 0.21 0.66 -0.51 4.01 3.87 1x4bA18 PHE 73 H -0.28 0.55 0.42 -0.55 8.34 8.47 1x4bA18 PHE 73 HA -0.08 0.43 1.21 -0.75 4.62 5.42 1x4bA18 PHE 73 HB2 -0.02 -0.09 -0.01 -0.04 3.15 2.99 1x4bA18 PHE 73 HB3 0.03 0.06 -0.02 -0.04 3.06 3.08 1x4bA18 PHE 73 HD2 0.09 0.02 -0.12 -0.04 7.28 7.23 1x4bA18 PHE 73 HE2 0.30 0.02 -0.11 -0.04 7.38 7.55 1x4bA18 PHE 73 HZ 0.31 0.01 -0.08 -0.04 7.32 7.52 1x4bA18 VAL 74 H 0.08 0.52 0.27 -0.55 8.24 8.56 1x4bA18 VAL 74 HA -0.07 0.23 0.97 -0.75 4.13 4.52 1x4bA18 VAL 74 HB -0.33 0.01 -0.01 -0.04 2.12 1.74 1x4bA18 VAL 74 HG13 -0.27 -0.02 -0.23 -0.04 0.97 0.42 1x4bA18 VAL 74 HG23 -0.21 0.01 0.06 -0.04 0.95 0.77 1x4bA18 THR 75 H -0.02 0.73 0.26 -0.55 8.28 8.70 1x4bA18 THR 75 HA 0.10 0.33 0.88 -0.75 4.39 4.95 1x4bA18 THR 75 HB 0.02 -0.13 0.16 -0.04 4.32 4.34 1x4bA18 THR 75 HG23 0.06 0.03 -0.13 -0.04 1.22 1.15 1x4bA18 PHE 76 H 0.33 0.39 0.22 -0.55 8.34 8.73 1x4bA18 PHE 76 HA 0.07 0.11 0.36 -0.75 4.62 4.41 1x4bA18 PHE 76 HB2 0.06 0.15 0.17 -0.04 3.15 3.49 1x4bA18 PHE 76 HB3 0.07 -0.20 0.11 -0.04 3.06 3.00 1x4bA18 PHE 76 HD2 0.09 0.00 -0.07 -0.04 7.28 7.27 1x4bA18 PHE 76 HE2 0.21 -0.04 -0.10 -0.04 7.38 7.40 1x4bA18 PHE 76 HZ 0.48 -0.01 -0.04 -0.04 7.32 7.71 1x4bA18 SER 77 H 0.28 0.08 0.21 -0.55 8.46 8.47 1x4bA18 SER 77 HA 0.10 0.16 0.66 -0.75 4.49 4.65 1x4bA18 SER 77 HB2 0.11 0.13 0.23 -0.04 3.95 4.38 1x4bA18 SER 77 HB3 0.11 -0.07 0.08 -0.04 3.93 4.01 1x4bA18 SER 78 H 0.19 0.01 0.08 -0.55 8.46 8.19 1x4bA18 SER 78 HA 0.07 0.33 0.94 -0.75 4.49 5.08 1x4bA18 SER 78 HB2 0.08 0.02 0.07 -0.04 3.95 4.07 1x4bA18 SER 78 HB3 0.04 -0.24 0.10 -0.04 3.93 3.78 1x4bA18 MET 79 H 0.03 0.16 0.16 -0.55 8.47 8.28 1x4bA18 MET 79 HA 0.01 0.25 0.66 -0.75 4.52 4.68 1x4bA18 MET 79 HB2 0.04 0.03 0.06 -0.04 2.15 2.24 1x4bA18 MET 79 HB3 0.01 -0.00 0.04 -0.04 2.03 2.03 1x4bA18 MET 79 HG2 -0.02 0.01 -0.04 -0.04 2.63 2.54 1x4bA18 MET 79 HG3 -0.02 0.02 0.10 -0.04 2.56 2.62 1x4bA18 MET 79 HE3 0.02 -0.04 -0.16 -0.04 2.10 1.87 1x4bA18 ALA 80 H -0.00 0.02 0.02 -0.55 8.40 7.89 1x4bA18 ALA 80 HA -0.04 0.16 0.39 -0.75 4.34 4.10 1x4bA18 ALA 80 HB3 0.00 0.02 0.09 -0.04 1.41 1.48 1x4bA18 GLU 81 H -0.02 0.03 -0.11 -0.55 8.60 7.95 1x4bA18 GLU 81 HA 0.00 0.15 0.29 -0.75 4.29 3.99 1x4bA18 GLU 81 HB2 -0.04 -0.17 -0.03 -0.04 2.09 1.81 1x4bA18 GLU 81 HB3 0.07 0.07 -0.59 -0.04 1.99 1.50 1x4bA18 GLU 81 HG2 0.07 -0.20 0.10 -0.04 2.34 2.27 1x4bA18 GLU 81 HG3 0.15 0.06 0.23 -0.04 2.34 2.74 1x4bA18 VAL 82 H -0.46 0.16 -0.33 -0.55 8.24 7.06 1x4bA18 VAL 82 HA -1.38 0.01 0.32 -0.75 4.13 2.32 1x4bA18 VAL 82 HB -0.35 -0.05 0.14 -0.04 2.12 1.81 1x4bA18 VAL 82 HG13 -0.08 -0.01 0.09 -0.04 0.97 0.92 1x4bA18 VAL 82 HG23 0.04 0.02 -0.04 -0.04 0.95 0.94 1x4bA18 ASP 83 H -0.18 0.52 -0.31 -0.55 8.40 7.88 1x4bA18 ASP 83 HA -0.13 -0.04 0.33 -0.75 4.63 4.03 1x4bA18 ASP 83 HB2 -0.08 0.10 0.33 -0.04 2.71 3.02 1x4bA18 ASP 83 HB3 -0.07 -0.07 -0.01 -0.04 2.70 2.50 1x4bA18 ALA 84 H -0.19 0.46 -0.54 -0.55 8.40 7.58 1x4bA18 ALA 84 HA -0.07 0.02 0.44 -0.75 4.34 3.98 1x4bA18 ALA 84 HB3 0.08 -0.05 0.09 -0.04 1.41 1.50 1x4bA18 ALA 85 H -0.60 0.37 0.06 -0.55 8.40 7.68 1x4bA18 ALA 85 HA -1.76 0.02 0.26 -0.75 4.34 2.11 1x4bA18 ALA 85 HB3 -0.57 -0.01 0.05 -0.04 1.41 0.83 1x4bA18 MET 86 H -0.30 0.48 -0.46 -0.55 8.47 7.65 1x4bA18 MET 86 HA -0.19 -0.05 0.23 -0.75 4.52 3.76 1x4bA18 MET 86 HB2 -0.14 0.26 0.06 -0.04 2.15 2.28 1x4bA18 MET 86 HB3 -0.11 -0.08 -0.05 -0.04 2.03 1.75 1x4bA18 MET 86 HG2 -0.09 -0.08 -0.12 -0.04 2.63 2.30 1x4bA18 MET 86 HG3 -0.13 0.13 -0.12 -0.04 2.56 2.40 1x4bA18 MET 86 HE3 -0.05 -0.03 -0.08 -0.04 2.10 1.91 1x4bA18 ALA 87 H -0.16 0.45 -0.20 -0.55 8.40 7.94 1x4bA18 ALA 87 HA -0.09 0.04 0.79 -0.75 4.34 4.34 1x4bA18 ALA 87 HB3 -0.05 -0.03 0.19 -0.04 1.41 1.47 1x4bA18 ALA 88 H -0.21 0.41 -0.59 -0.55 8.40 7.46 1x4bA18 ALA 88 HA 0.08 0.09 0.72 -0.75 4.34 4.48 1x4bA18 ALA 88 HB3 0.17 -0.02 -0.02 -0.04 1.41 1.50 1x4bA18 ARG 89 H -0.05 0.06 0.01 -0.55 8.46 7.92 1x4bA18 ARG 89 HA -0.02 0.20 0.60 -0.75 4.34 4.36 1x4bA18 ARG 89 HB2 -0.05 -0.01 0.14 -0.04 1.90 1.93 1x4bA18 ARG 89 HB3 -0.02 -0.03 0.05 -0.04 1.80 1.76 1x4bA18 ARG 89 HG2 -0.20 0.03 -0.05 -0.04 1.67 1.41 1x4bA18 ARG 89 HG3 -0.15 0.13 0.07 -0.04 1.67 1.68 1x4bA18 ARG 89 HD2 -0.05 0.04 0.10 -0.04 3.22 3.28 1x4bA18 ARG 89 HD3 -0.03 -0.04 0.07 -0.04 3.22 3.18 1x4bA18 PRO 90 HA 0.04 0.07 0.40 -0.51 4.44 4.44 1x4bA18 PRO 90 HB2 0.08 0.02 0.05 -0.04 2.28 2.39 1x4bA18 PRO 90 HB3 0.05 0.03 0.13 -0.04 2.02 2.18 1x4bA18 PRO 90 HG2 0.07 -0.00 -0.00 -0.04 2.03 2.05 1x4bA18 PRO 90 HG3 0.04 0.01 0.06 -0.04 2.03 2.10 1x4bA18 PRO 90 HD2 0.08 0.08 0.18 -0.04 3.68 3.97 1x4bA18 PRO 90 HD3 0.04 0.09 0.28 -0.04 3.65 4.02 1x4bA18 HIS 91 H 0.17 0.32 0.17 -0.55 8.41 8.52 1x4bA18 HIS 91 HA 0.24 0.22 1.01 -0.75 4.63 5.35 1x4bA18 HIS 91 HB2 0.10 0.04 0.02 -0.04 3.26 3.38 1x4bA18 HIS 91 HB3 0.16 -0.11 -0.07 -0.04 3.20 3.14 1x4bA18 HIS 91 HD2 0.22 0.45 0.23 -0.04 6.97 7.83 1x4bA18 HIS 91 HE1 -1.05 -0.13 -0.05 -0.04 7.75 6.48 1x4bA18 SER 92 H 0.23 0.24 0.11 -0.55 8.46 8.49 1x4bA18 SER 92 HA -0.01 0.46 1.11 -0.75 4.49 5.28 1x4bA18 SER 92 HB2 0.01 -0.09 -0.09 -0.04 3.95 3.74 1x4bA18 SER 92 HB3 0.05 0.03 -0.08 -0.04 3.93 3.89 1x4bA18 ILE 93 H -0.16 0.70 0.35 -0.55 8.25 8.58 1x4bA18 ILE 93 HA -0.45 0.18 0.94 -0.75 4.18 4.09 1x4bA18 ILE 93 HB -0.30 0.02 0.06 -0.04 1.89 1.63 1x4bA18 ILE 93 HG12 -3.43 0.12 -0.18 -0.04 1.49 -2.04 1x4bA18 ILE 93 HG13 -0.85 -0.05 -0.66 -0.04 1.21 -0.39 1x4bA18 ILE 93 HG23 -0.27 -0.00 -0.14 -0.04 0.93 0.48 1x4bA18 ILE 93 HD13 -0.20 0.01 -0.12 -0.04 0.88 0.53 1x4bA18 ASP 94 H -0.11 0.25 0.11 -0.55 8.40 8.10 1x4bA18 ASP 94 HA -0.05 0.06 0.31 -0.75 4.63 4.20 1x4bA18 ASP 94 HB2 -0.07 -0.08 -0.26 -0.04 2.71 2.25 1x4bA18 ASP 94 HB3 -0.07 0.14 0.13 -0.04 2.70 2.87 1x4bA18 GLY 95 H -0.07 -0.02 -0.68 -0.55 8.43 7.12 1x4bA18 GLY 95 HA2 -0.02 0.01 0.15 -0.51 4.01 3.64 1x4bA18 GLY 95 HA3 -0.02 0.15 0.56 -0.51 4.01 4.18 1x4bA18 ARG 96 H -0.08 0.36 -0.21 -0.55 8.46 7.98 1x4bA18 ARG 96 HA -0.04 0.21 0.95 -0.75 4.34 4.70 1x4bA18 ARG 96 HB2 -0.09 0.26 0.10 -0.04 1.90 2.13 1x4bA18 ARG 96 HB3 -0.08 0.01 -0.17 -0.04 1.80 1.52 1x4bA18 ARG 96 HG2 -0.06 0.06 -0.24 -0.04 1.67 1.39 1x4bA18 ARG 96 HG3 -0.10 -0.08 -0.16 -0.04 1.67 1.30 1x4bA18 ARG 96 HD2 -0.10 -0.06 -0.05 -0.04 3.22 2.97 1x4bA18 ARG 96 HD3 -0.06 -0.06 0.07 -0.04 3.22 3.13 1x4bA18 VAL 97 H -0.02 0.15 0.10 -0.55 8.24 7.91 1x4bA18 VAL 97 HA 0.02 0.18 0.71 -0.75 4.13 4.28 1x4bA18 VAL 97 HB -0.00 -0.04 0.23 -0.04 2.12 2.27 1x4bA18 VAL 97 HG13 0.02 0.04 0.03 -0.04 0.97 1.02 1x4bA18 VAL 97 HG23 0.01 0.00 -0.02 -0.04 0.95 0.90 1x4bA18 VAL 98 H 0.00 0.40 0.27 -0.55 8.24 8.36 1x4bA18 VAL 98 HA 0.01 0.06 0.66 -0.75 4.13 4.11 1x4bA18 VAL 98 HB 0.06 -0.05 -0.02 -0.04 2.12 2.07 1x4bA18 VAL 98 HG13 -0.07 -0.13 0.02 -0.04 0.97 0.75 1x4bA18 VAL 98 HG23 0.15 0.00 -0.23 -0.04 0.95 0.83 1x4bA18 GLU 99 H 0.07 0.70 0.37 -0.55 8.60 9.20 1x4bA18 GLU 99 HA 0.06 0.17 1.03 -0.75 4.29 4.80 1x4bA18 GLU 99 HB2 0.04 -0.02 0.12 -0.04 2.09 2.18 1x4bA18 GLU 99 HB3 0.04 -0.05 0.12 -0.04 1.99 2.06 1x4bA18 GLU 99 HG2 0.01 0.04 0.10 -0.04 2.34 2.45 1x4bA18 GLU 99 HG3 0.03 0.07 0.02 -0.04 2.34 2.41 1x4bA18 PRO 100 HA 0.12 -0.05 0.61 -0.51 4.44 4.62 1x4bA18 PRO 100 HB2 0.01 0.04 -0.16 -0.04 2.28 2.13 1x4bA18 PRO 100 HB3 0.29 -0.03 -0.04 -0.04 2.02 2.20 1x4bA18 PRO 100 HG2 -0.28 0.13 -0.03 -0.04 2.03 1.81 1x4bA18 PRO 100 HG3 -0.40 0.06 -0.07 -0.04 2.03 1.57 1x4bA18 PRO 100 HD2 -0.05 0.09 0.22 -0.04 3.68 3.90 1x4bA18 PRO 100 HD3 0.08 0.18 0.01 -0.04 3.65 3.88 1x4bA18 LYS 101 H 0.12 0.34 0.17 -0.55 8.42 8.50 1x4bA18 LYS 101 HA 0.03 0.16 0.88 -0.75 4.32 4.64 1x4bA18 LYS 101 HB2 0.25 0.11 0.18 -0.04 1.87 2.38 1x4bA18 LYS 101 HB3 0.03 -0.08 0.09 -0.04 1.79 1.79 1x4bA18 LYS 101 HG2 0.13 -0.03 -0.62 -0.04 1.46 0.90 1x4bA18 LYS 101 HG3 0.15 -0.05 -0.07 -0.04 1.46 1.45 1x4bA18 LYS 101 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.57 1x4bA18 LYS 101 HD3 0.02 0.25 -0.06 -0.04 1.68 1.85 1x4bA18 LYS 101 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 1x4bA18 LYS 101 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 1x4bA18 ARG 102 H 0.01 0.20 0.10 -0.55 8.46 8.22 1x4bA18 ARG 102 HA 0.03 0.13 0.40 -0.75 4.34 4.14 1x4bA18 ARG 102 HB2 -0.03 0.07 0.14 -0.04 1.90 2.04 1x4bA18 ARG 102 HB3 -0.03 0.03 0.10 -0.04 1.80 1.87 1x4bA18 ARG 102 HG2 -0.02 0.02 -0.23 -0.04 1.67 1.40 1x4bA18 ARG 102 HG3 -0.02 -0.13 -0.29 -0.04 1.67 1.19 1x4bA18 ARG 102 HD2 -0.05 -0.20 0.04 -0.04 3.22 2.97 1x4bA18 ARG 102 HD3 -0.05 0.07 0.03 -0.04 3.22 3.22 1x4bA18 ALA 103 H 0.07 0.02 -0.64 -0.55 8.40 7.30 1x4bA18 ALA 103 HA 0.12 -0.02 0.31 -0.75 4.34 4.00 1x4bA18 ALA 103 HB3 0.19 -0.02 0.05 -0.04 1.41 1.59 1x4bA18 VAL 104 H 0.02 0.51 -0.35 -0.55 8.24 7.88 1x4bA18 VAL 104 HA 0.00 0.06 0.40 -0.75 4.13 3.83 1x4bA18 VAL 104 HB -0.03 -0.14 0.17 -0.04 2.12 2.07 1x4bA18 VAL 104 HG13 -0.01 -0.03 -0.01 -0.04 0.97 0.88 1x4bA18 VAL 104 HG23 0.04 0.03 0.10 -0.04 0.95 1.08 1x4bA18 ALA 105 H -0.04 0.01 0.01 -0.55 8.40 7.83 1x4bA18 ALA 105 HA -0.04 -0.05 0.29 -0.75 4.34 3.79 1x4bA18 ALA 105 HB3 -0.05 0.01 -0.11 -0.04 1.41 1.22 1x4bA18 ARG 106 H -0.04 0.00 0.11 -0.55 8.46 7.98 1x4bA18 ARG 106 HA -0.03 -0.04 0.31 -0.75 4.34 3.82 1x4bA18 ARG 106 HB2 -0.03 0.00 0.05 -0.04 1.90 1.88 1x4bA18 ARG 106 HB3 -0.03 -0.06 0.11 -0.04 1.80 1.79 1x4bA18 ARG 106 HG2 -0.04 -0.06 0.05 -0.04 1.67 1.58 1x4bA18 ARG 106 HG3 -0.05 0.04 -0.04 -0.04 1.67 1.58 1x4bA18 ARG 106 HD2 -0.04 0.34 -0.12 -0.04 3.22 3.36 1x4bA18 ARG 106 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 1x4bA18 GLU 107 H -0.03 -0.01 0.13 -0.55 8.60 8.15 1x4bA18 GLU 107 HA -0.04 0.16 0.37 -0.75 4.29 4.03 1x4bA18 GLU 107 HB2 -0.03 -0.01 -0.01 -0.04 2.09 2.00 1x4bA18 GLU 107 HB3 -0.02 0.02 0.12 -0.04 1.99 2.07 1x4bA18 GLU 107 HG2 -0.02 -0.00 0.03 -0.04 2.34 2.31 1x4bA18 GLU 107 HG3 -0.03 -0.02 -0.17 -0.04 2.34 2.08 1x4bA18 GLU 108 H -0.06 0.22 0.12 -0.55 8.60 8.34 1x4bA18 GLU 108 HA -0.06 0.10 0.78 -0.75 4.29 4.35 1x4bA18 GLU 108 HB2 -0.12 0.18 -0.16 -0.04 2.09 1.95 1x4bA18 GLU 108 HB3 -0.15 0.02 0.08 -0.04 1.99 1.90 1x4bA18 GLU 108 HG2 -0.14 -0.05 -0.14 -0.04 2.34 1.98 1x4bA18 GLU 108 HG3 -0.09 -0.08 0.05 -0.04 2.34 2.18 1x4bA18 SER 109 H -0.04 0.15 0.05 -0.55 8.46 8.07 1x4bA18 SER 109 HA -0.03 0.00 0.39 -0.75 4.49 4.10 1x4bA18 SER 109 HB2 -0.04 -0.04 -0.03 -0.04 3.95 3.80 1x4bA18 SER 109 HB3 -0.05 0.21 0.04 -0.04 3.93 4.09 1x4bA18 GLY 110 H -0.03 0.53 0.52 -0.55 8.43 8.91 1x4bA18 GLY 110 HA2 -0.01 -0.02 0.22 -0.51 4.01 3.69 1x4bA18 GLY 110 HA3 -0.01 0.10 0.63 -0.51 4.01 4.22 1x4bA18 SER 111 H 0.00 0.24 0.18 -0.55 8.46 8.33 1x4bA18 SER 111 HA 0.01 0.16 0.59 -0.75 4.49 4.50 1x4bA18 SER 111 HB2 0.01 -0.06 0.14 -0.04 3.95 4.00 1x4bA18 SER 111 HB3 0.01 0.11 -0.21 -0.04 3.93 3.80 1x4bA18 GLY 112 H 0.01 0.18 0.06 -0.55 8.43 8.14 1x4bA18 GLY 112 HA2 0.01 0.24 0.93 -0.51 4.01 4.68 1x4bA18 GLY 112 HA3 0.01 0.01 0.30 -0.51 4.01 3.82 1x4bA18 PRO 113 HA 0.00 0.05 0.53 -0.51 4.44 4.51 1x4bA18 PRO 113 HB2 0.00 0.01 -0.07 -0.04 2.28 2.18 1x4bA18 PRO 113 HB3 0.00 0.02 0.01 -0.04 2.02 2.01 1x4bA18 PRO 113 HG2 0.00 0.04 0.06 -0.04 2.03 2.09 1x4bA18 PRO 113 HG3 0.00 0.04 0.01 -0.04 2.03 2.04 1x4bA18 PRO 113 HD2 0.00 0.12 0.21 -0.04 3.68 3.97 1x4bA18 PRO 113 HD3 0.00 0.19 -0.07 -0.04 3.65 3.73 1x4bA18 SER 114 H 0.00 0.16 0.08 -0.55 8.46 8.16 1x4bA18 SER 114 HA 0.00 0.21 0.98 -0.75 4.49 4.93 1x4bA18 SER 114 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 1x4bA18 SER 114 HB3 0.00 -0.03 0.14 -0.04 3.93 4.00 1x4bA18 SER 115 H 0.00 0.20 0.03 -0.55 8.46 8.14 1x4bA18 SER 115 HA -0.00 0.15 0.78 -0.75 4.49 4.67 1x4bA18 SER 115 HB2 -0.00 -0.02 0.00 -0.04 3.95 3.89 1x4bA18 SER 115 HB3 0.00 0.01 0.00 -0.04 3.93 3.90 1x4bA18 GLY 116 H -0.00 0.19 0.07 -0.55 8.43 8.14 1x4bA18 GLY 116 HA2 -0.00 0.24 0.62 -0.51 4.01 4.36 1x4bA18 GLY 116 HA3 -0.00 0.06 0.16 -0.51 4.01 3.72