============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 10 1.000 -29.576 2.472 -7.295 -99.200 -91.000 PHE 14 1.000 -16.678 -5.656 -12.477 -99.200 -91.000 TYR 29 0.840 -6.718 -12.970 -8.395 -99.200 -91.000 TRP 37 1.040 0.010 -5.866 -10.663 -99.200 -91.000 TRP6 37 1.020 0.713 -4.162 -12.136 -99.200 -91.000 HIS 38 0.900 -4.546 -9.887 -17.011 -99.200 -91.000 PHE 42 1.000 3.823 -8.128 -11.007 -99.200 -91.000 PHE 48 1.000 9.385 -4.348 -21.951 -99.200 -91.000 PHE 51 1.000 9.612 -9.017 -13.001 -99.200 -91.000 PHE 56 1.000 6.960 -7.155 -7.581 -99.200 -91.000 PHE 57 1.000 14.200 -6.789 -5.605 -99.200 -91.000 PHE 64 1.000 10.860 -0.853 -13.545 -99.200 -91.000 HIS 68 0.900 17.208 -3.854 -17.180 -99.200 -91.000 TYR 69 0.840 14.765 -2.256 -6.999 -99.200 -91.000 HIS 70 0.900 19.894 -4.209 -6.988 -99.200 -91.000 HIS 71 0.900 21.564 0.370 -15.848 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA18 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.62 1x3hA18 GLY 1 HA3 0.00 -0.04 0.12 -0.51 4.01 3.59 1x3hA18 SER 2 H 0.00 0.12 -0.03 -0.55 8.46 8.00 1x3hA18 SER 2 HA 0.00 0.02 0.45 -0.75 4.49 4.20 1x3hA18 SER 2 HB2 0.00 -0.05 0.03 -0.04 3.95 3.89 1x3hA18 SER 2 HB3 0.00 0.26 -0.07 -0.04 3.93 4.09 1x3hA18 SER 3 H 0.00 0.23 0.05 -0.55 8.46 8.20 1x3hA18 SER 3 HA 0.00 0.11 0.68 -0.75 4.49 4.52 1x3hA18 SER 3 HB2 0.00 0.01 -0.01 -0.04 3.95 3.92 1x3hA18 SER 3 HB3 0.00 0.09 -0.13 -0.04 3.93 3.85 1x3hA18 GLY 4 H 0.00 0.25 0.12 -0.55 8.43 8.26 1x3hA18 GLY 4 HA2 0.00 0.15 0.85 -0.51 4.01 4.50 1x3hA18 GLY 4 HA3 0.00 0.03 0.27 -0.51 4.01 3.81 1x3hA18 SER 5 H 0.01 0.24 0.09 -0.55 8.46 8.24 1x3hA18 SER 5 HA 0.01 0.14 0.76 -0.75 4.49 4.64 1x3hA18 SER 5 HB2 0.01 -0.03 0.01 -0.04 3.95 3.90 1x3hA18 SER 5 HB3 0.02 0.01 -0.04 -0.04 3.93 3.88 1x3hA18 SER 6 H 0.01 0.29 0.11 -0.55 8.46 8.32 1x3hA18 SER 6 HA 0.02 0.04 0.53 -0.75 4.49 4.33 1x3hA18 SER 6 HB2 0.01 -0.01 0.08 -0.04 3.95 3.99 1x3hA18 SER 6 HB3 0.01 0.07 -0.28 -0.04 3.93 3.69 1x3hA18 GLY 7 H 0.02 0.10 0.05 -0.55 8.43 8.06 1x3hA18 GLY 7 HA2 0.01 0.01 0.36 -0.51 4.01 3.87 1x3hA18 GLY 7 HA3 -0.00 0.25 0.96 -0.51 4.01 4.71 1x3hA18 LYS 8 H 0.03 0.23 0.16 -0.55 8.42 8.27 1x3hA18 LYS 8 HA -0.06 0.16 0.80 -0.75 4.32 4.46 1x3hA18 LYS 8 HB2 0.38 -0.04 0.05 -0.04 1.87 2.22 1x3hA18 LYS 8 HB3 0.16 0.08 -0.14 -0.04 1.79 1.85 1x3hA18 LYS 8 HG2 0.09 -0.07 0.16 -0.04 1.46 1.60 1x3hA18 LYS 8 HG3 0.18 0.02 0.01 -0.04 1.46 1.63 1x3hA18 LYS 8 HD2 0.14 0.03 -0.01 -0.04 1.69 1.80 1x3hA18 LYS 8 HD3 0.12 0.00 -0.07 -0.04 1.68 1.69 1x3hA18 LYS 8 HE2 0.05 -0.05 0.04 -0.04 2.99 2.98 1x3hA18 LYS 8 HE3 0.04 0.03 0.02 -0.04 2.99 3.04 1x3hA18 ASP 9 H -0.16 0.20 0.03 -0.55 8.40 7.93 1x3hA18 ASP 9 HA 0.05 0.26 0.81 -0.75 4.63 5.00 1x3hA18 ASP 9 HB2 -0.05 0.01 0.03 -0.04 2.71 2.66 1x3hA18 ASP 9 HB3 -0.00 0.05 0.07 -0.04 2.70 2.78 1x3hA18 PHE 10 H 0.22 0.08 -0.10 -0.55 8.34 7.98 1x3hA18 PHE 10 HA 0.00 0.04 0.35 -0.75 4.62 4.26 1x3hA18 PHE 10 HB2 -0.00 -0.04 0.11 -0.04 3.15 3.18 1x3hA18 PHE 10 HB3 0.00 0.05 0.00 -0.04 3.06 3.07 1x3hA18 PHE 10 HD2 -0.00 0.00 0.01 -0.04 7.28 7.25 1x3hA18 PHE 10 HE2 -0.00 0.01 0.01 -0.04 7.38 7.36 1x3hA18 PHE 10 HZ -0.00 0.02 0.00 -0.04 7.32 7.30 1x3hA18 LEU 11 H 0.18 0.07 -0.13 -0.55 8.37 7.95 1x3hA18 LEU 11 HA 0.08 0.18 0.93 -0.75 4.35 4.79 1x3hA18 LEU 11 HB2 0.07 0.06 -0.03 -0.04 1.64 1.70 1x3hA18 LEU 11 HB3 0.08 -0.03 -0.07 -0.04 1.64 1.58 1x3hA18 LEU 11 HG 0.06 0.06 -0.28 -0.04 1.64 1.44 1x3hA18 LEU 11 HD13 0.03 0.01 -0.11 -0.04 0.93 0.82 1x3hA18 LEU 11 HD23 0.06 -0.03 0.00 -0.04 0.89 0.88 1x3hA18 ALA 12 H 0.06 0.09 0.10 -0.55 8.40 8.11 1x3hA18 ALA 12 HA 0.07 0.21 0.91 -0.75 4.34 4.78 1x3hA18 ALA 12 HB3 0.03 0.02 0.01 -0.04 1.41 1.43 1x3hA18 MET 13 H 0.04 0.07 0.16 -0.55 8.47 8.18 1x3hA18 MET 13 HA -0.00 0.11 0.67 -0.75 4.52 4.55 1x3hA18 MET 13 HB2 -0.02 -0.01 0.15 -0.04 2.15 2.23 1x3hA18 MET 13 HB3 -0.09 0.04 -0.07 -0.04 2.03 1.87 1x3hA18 MET 13 HG2 -0.05 0.03 0.00 -0.04 2.63 2.57 1x3hA18 MET 13 HG3 -0.07 0.05 -0.01 -0.04 2.56 2.49 1x3hA18 MET 13 HE3 -0.00 0.01 0.06 -0.04 2.10 2.13 1x3hA18 PHE 14 H -0.25 0.11 0.21 -0.55 8.34 7.86 1x3hA18 PHE 14 HA -0.02 0.19 0.91 -0.75 4.62 4.95 1x3hA18 PHE 14 HB2 -0.03 -0.00 0.00 -0.04 3.15 3.08 1x3hA18 PHE 14 HB3 -0.02 0.02 -0.11 -0.04 3.06 2.92 1x3hA18 PHE 14 HD2 -0.03 0.07 -0.04 -0.04 7.28 7.24 1x3hA18 PHE 14 HE2 -0.03 0.00 0.01 -0.04 7.38 7.32 1x3hA18 PHE 14 HZ -0.03 -0.01 0.02 -0.04 7.32 7.25 1x3hA18 SER 15 H -1.29 0.07 0.21 -0.55 8.46 6.91 1x3hA18 SER 15 HA -0.25 0.15 0.61 -0.75 4.49 4.25 1x3hA18 SER 15 HB2 -0.42 -0.07 -0.05 -0.04 3.95 3.37 1x3hA18 SER 15 HB3 -0.23 0.12 0.07 -0.04 3.93 3.85 1x3hA18 PRO 16 HA -0.25 0.06 0.45 -0.51 4.44 4.20 1x3hA18 PRO 16 HB2 -0.23 0.02 0.05 -0.04 2.28 2.07 1x3hA18 PRO 16 HB3 -0.18 0.04 0.13 -0.04 2.02 1.96 1x3hA18 PRO 16 HG2 -0.30 0.08 0.05 -0.04 2.03 1.82 1x3hA18 PRO 16 HG3 -0.19 0.05 0.05 -0.04 2.03 1.90 1x3hA18 PRO 16 HD2 -0.24 0.14 0.23 -0.04 3.68 3.77 1x3hA18 PRO 16 HD3 -0.19 0.14 0.15 -0.04 3.65 3.71 1x3hA18 LYS 17 H -0.25 0.18 0.19 -0.55 8.42 7.99 1x3hA18 LYS 17 HA -0.23 0.15 0.93 -0.75 4.32 4.42 1x3hA18 LYS 17 HB2 -0.19 -0.00 -0.13 -0.04 1.87 1.51 1x3hA18 LYS 17 HB3 -0.15 -0.09 -0.43 -0.04 1.79 1.08 1x3hA18 LYS 17 HG2 -0.17 0.02 -0.54 -0.04 1.46 0.73 1x3hA18 LYS 17 HG3 -0.23 -0.04 -0.35 -0.04 1.46 0.80 1x3hA18 LYS 17 HD2 -0.11 -0.04 -0.11 -0.04 1.69 1.39 1x3hA18 LYS 17 HD3 -0.07 0.28 -0.37 -0.04 1.68 1.48 1x3hA18 LYS 17 HE2 0.02 0.05 -0.01 -0.04 2.99 3.01 1x3hA18 LYS 17 HE3 -0.03 -0.04 -0.10 -0.04 2.99 2.78 1x3hA18 CYS 18 H -0.29 0.56 0.25 -0.55 8.50 8.48 1x3hA18 CYS 18 HA -0.47 0.22 0.29 -0.75 4.58 3.87 1x3hA18 CYS 18 HB2 -0.84 0.08 -0.04 -0.04 2.97 2.13 1x3hA18 CYS 18 HB3 -0.30 -0.05 0.19 -0.04 2.97 2.77 1x3hA18 GLY 19 H -1.13 0.25 0.35 -0.55 8.43 7.35 1x3hA18 GLY 19 HA2 -0.58 0.18 0.57 -0.51 4.01 3.66 1x3hA18 GLY 19 HA3 -1.94 0.09 0.46 -0.51 4.01 2.11 1x3hA18 GLY 20 H -0.13 0.04 -0.75 -0.55 8.43 7.04 1x3hA18 GLY 20 HA2 0.12 0.25 0.68 -0.51 4.01 4.56 1x3hA18 GLY 20 HA3 0.19 -0.02 0.23 -0.51 4.01 3.90 1x3hA18 CYS 21 H 0.06 -0.07 0.09 -0.55 8.50 8.04 1x3hA18 CYS 21 HA 0.04 0.29 0.81 -0.75 4.58 4.97 1x3hA18 CYS 21 HB2 0.13 -0.06 -0.02 -0.04 2.97 2.98 1x3hA18 CYS 21 HB3 0.06 0.09 0.09 -0.04 2.97 3.18 1x3hA18 ASN 22 H -0.06 -0.03 0.02 -0.55 8.53 7.91 1x3hA18 ASN 22 HA -0.11 0.14 0.29 -0.75 4.76 4.33 1x3hA18 ASN 22 HB2 -0.02 0.18 -0.35 -0.04 2.88 2.65 1x3hA18 ASN 22 HB3 -0.03 -0.01 0.24 -0.04 2.79 2.95 1x3hA18 ASN 22 HD21 -0.03 -0.07 -0.42 -0.04 7.03 6.46 1x3hA18 ASN 22 HD22 -0.05 0.02 -0.13 -0.04 7.74 7.55 1x3hA18 ARG 23 H -0.04 -0.12 -0.04 -0.55 8.46 7.71 1x3hA18 ARG 23 HA 0.02 0.33 0.90 -0.75 4.34 4.83 1x3hA18 ARG 23 HB2 0.21 -0.18 -0.03 -0.04 1.90 1.86 1x3hA18 ARG 23 HB3 0.12 0.11 -0.06 -0.04 1.80 1.92 1x3hA18 ARG 23 HG2 0.05 0.18 -0.30 -0.04 1.67 1.55 1x3hA18 ARG 23 HG3 0.08 -0.06 -0.08 -0.04 1.67 1.57 1x3hA18 ARG 23 HD2 0.05 -0.03 0.00 -0.04 3.22 3.21 1x3hA18 ARG 23 HD3 0.05 0.06 0.06 -0.04 3.22 3.35 1x3hA18 PRO 24 HA -0.12 0.30 0.50 -0.51 4.44 4.60 1x3hA18 PRO 24 HB2 0.09 0.01 -0.00 -0.04 2.28 2.33 1x3hA18 PRO 24 HB3 0.11 0.06 0.06 -0.04 2.02 2.21 1x3hA18 PRO 24 HG2 0.07 -0.01 0.15 -0.04 2.03 2.20 1x3hA18 PRO 24 HG3 0.14 0.06 0.09 -0.04 2.03 2.28 1x3hA18 PRO 24 HD2 0.06 0.06 0.20 -0.04 3.68 3.97 1x3hA18 PRO 24 HD3 0.06 0.21 0.20 -0.04 3.65 4.07 1x3hA18 VAL 25 H -0.19 0.34 0.27 -0.55 8.24 8.11 1x3hA18 VAL 25 HA 0.03 0.07 0.70 -0.75 4.13 4.18 1x3hA18 VAL 25 HB -0.02 0.02 -0.13 -0.04 2.12 1.95 1x3hA18 VAL 25 HG13 -0.42 -0.02 -0.16 -0.04 0.97 0.33 1x3hA18 VAL 25 HG23 -0.29 0.01 -0.10 -0.04 0.95 0.53 1x3hA18 LEU 26 H 0.04 0.09 0.12 -0.55 8.37 8.08 1x3hA18 LEU 26 HA -0.18 0.23 0.90 -0.75 4.35 4.55 1x3hA18 LEU 26 HB2 0.03 -0.05 0.09 -0.04 1.64 1.67 1x3hA18 LEU 26 HB3 0.02 0.00 -0.02 -0.04 1.64 1.60 1x3hA18 LEU 26 HG -0.03 0.00 -0.58 -0.04 1.64 1.00 1x3hA18 LEU 26 HD13 0.04 0.01 -0.07 -0.04 0.93 0.87 1x3hA18 LEU 26 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.80 1x3hA18 GLU 27 H 0.09 0.08 0.16 -0.55 8.60 8.38 1x3hA18 GLU 27 HA 0.15 0.17 0.90 -0.75 4.29 4.76 1x3hA18 GLU 27 HB2 0.06 0.03 0.03 -0.04 2.09 2.17 1x3hA18 GLU 27 HB3 0.06 0.03 0.04 -0.04 1.99 2.08 1x3hA18 GLU 27 HG2 0.06 -0.02 0.11 -0.04 2.34 2.44 1x3hA18 GLU 27 HG3 0.07 0.01 0.12 -0.04 2.34 2.50 1x3hA18 ASN 28 H 0.08 0.16 0.15 -0.55 8.53 8.38 1x3hA18 ASN 28 HA 0.01 0.05 0.34 -0.75 4.76 4.41 1x3hA18 ASN 28 HB2 0.08 0.18 0.01 -0.04 2.88 3.11 1x3hA18 ASN 28 HB3 0.05 -0.01 0.20 -0.04 2.79 2.99 1x3hA18 ASN 28 HD21 0.02 0.01 0.00 -0.04 7.03 7.02 1x3hA18 ASN 28 HD22 0.02 0.02 0.03 -0.04 7.74 7.76 1x3hA18 TYR 29 H -0.03 0.12 -0.09 -0.55 8.29 7.74 1x3hA18 TYR 29 HA 0.05 0.20 0.96 -0.75 4.56 5.01 1x3hA18 TYR 29 HB2 -0.05 0.05 0.01 -0.04 3.06 3.03 1x3hA18 TYR 29 HB3 0.01 -0.09 -0.43 -0.04 2.98 2.42 1x3hA18 TYR 29 HD2 -0.03 0.10 -0.32 -0.04 7.15 6.86 1x3hA18 TYR 29 HE2 -0.02 0.00 -0.07 -0.04 6.85 6.72 1x3hA18 LEU 30 H 0.10 0.39 0.16 -0.55 8.37 8.47 1x3hA18 LEU 30 HA -0.17 0.24 0.82 -0.75 4.35 4.48 1x3hA18 LEU 30 HB2 -0.23 -0.09 -0.13 -0.04 1.64 1.15 1x3hA18 LEU 30 HB3 -0.21 0.02 0.01 -0.04 1.64 1.42 1x3hA18 LEU 30 HG -0.04 0.06 -0.34 -0.04 1.64 1.28 1x3hA18 LEU 30 HD13 0.09 0.07 -0.63 -0.04 0.93 0.42 1x3hA18 LEU 30 HD23 -0.05 0.02 -0.14 -0.04 0.89 0.68 1x3hA18 SER 31 H -0.11 0.18 0.05 -0.55 8.46 8.04 1x3hA18 SER 31 HA 0.09 0.39 1.05 -0.75 4.49 5.26 1x3hA18 SER 31 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1x3hA18 SER 31 HB3 0.04 -0.02 0.03 -0.04 3.93 3.93 1x3hA18 ALA 32 H 0.26 0.46 0.10 -0.55 8.40 8.67 1x3hA18 ALA 32 HA 0.07 0.17 0.91 -0.75 4.34 4.73 1x3hA18 ALA 32 HB3 -0.39 -0.00 -0.09 -0.04 1.41 0.89 1x3hA18 MET 33 H 0.23 0.15 0.12 -0.55 8.47 8.42 1x3hA18 MET 33 HA 0.18 0.03 0.31 -0.75 4.52 4.28 1x3hA18 MET 33 HB2 0.50 0.14 -0.12 -0.04 2.15 2.63 1x3hA18 MET 33 HB3 0.26 0.05 0.16 -0.04 2.03 2.47 1x3hA18 MET 33 HG2 0.27 -0.06 -0.00 -0.04 2.63 2.80 1x3hA18 MET 33 HG3 0.35 -0.05 -0.20 -0.04 2.56 2.62 1x3hA18 MET 33 HE3 0.19 -0.07 -0.40 -0.04 2.10 1.77 1x3hA18 ASP 34 H 0.11 0.02 -0.34 -0.55 8.40 7.64 1x3hA18 ASP 34 HA 0.06 -0.01 0.19 -0.75 4.63 4.12 1x3hA18 ASP 34 HB2 0.06 0.18 -0.26 -0.04 2.71 2.65 1x3hA18 ASP 34 HB3 0.03 0.00 0.21 -0.04 2.70 2.90 1x3hA18 THR 35 H 0.14 0.37 -0.50 -0.55 8.28 7.74 1x3hA18 THR 35 HA -0.06 0.10 0.68 -0.75 4.39 4.37 1x3hA18 THR 35 HB -0.03 0.11 -0.17 -0.04 4.32 4.20 1x3hA18 THR 35 HG23 -0.09 -0.03 -0.13 -0.04 1.22 0.93 1x3hA18 VAL 36 H -0.27 0.18 0.19 -0.55 8.24 7.80 1x3hA18 VAL 36 HA 0.03 0.36 1.06 -0.75 4.13 4.82 1x3hA18 VAL 36 HB -0.06 0.03 0.04 -0.04 2.12 2.09 1x3hA18 VAL 36 HG13 -0.12 0.01 -0.10 -0.04 0.97 0.72 1x3hA18 VAL 36 HG23 -0.30 -0.03 -0.37 -0.04 0.95 0.21 1x3hA18 TRP 37 H 0.08 0.49 0.23 -0.55 7.97 8.23 1x3hA18 TRP 37 HA -0.15 -0.07 0.86 -0.75 4.62 4.51 1x3hA18 TRP 37 HB2 -0.56 0.01 -0.09 -0.04 3.23 2.54 1x3hA18 TRP 37 HB3 -0.11 -0.09 0.16 -0.04 3.23 3.15 1x3hA18 TRP 37 HD1 -0.37 -0.15 -0.40 -0.04 7.22 6.25 1x3hA18 TRP 37 HE1 -0.04 0.22 -0.29 -0.04 10.20 10.05 1x3hA18 TRP 37 HE3 0.17 -0.16 -0.04 -0.04 7.59 7.53 1x3hA18 TRP 37 HZ2 0.12 0.07 -0.00 -0.04 7.44 7.59 1x3hA18 TRP 37 HZ3 0.12 0.18 -0.04 -0.04 7.13 7.35 1x3hA18 TRP 37 HH2 0.11 0.09 0.11 -0.04 7.19 7.46 1x3hA18 HIS 38 H 0.39 0.09 0.23 -0.55 8.41 8.57 1x3hA18 HIS 38 HA 0.11 0.40 1.04 -0.75 4.63 5.43 1x3hA18 HIS 38 HB2 0.15 -0.08 0.20 -0.04 3.26 3.50 1x3hA18 HIS 38 HB3 0.10 -0.08 0.10 -0.04 3.20 3.27 1x3hA18 HIS 38 HD2 0.07 0.20 0.10 -0.04 6.97 7.29 1x3hA18 HIS 38 HE1 0.01 0.01 -0.08 -0.04 7.75 7.64 1x3hA18 PRO 39 HA 0.12 0.10 0.35 -0.51 4.44 4.51 1x3hA18 PRO 39 HB2 0.06 0.03 0.10 -0.04 2.28 2.43 1x3hA18 PRO 39 HB3 0.06 0.02 0.06 -0.04 2.02 2.12 1x3hA18 PRO 39 HG2 0.07 -0.03 0.04 -0.04 2.03 2.07 1x3hA18 PRO 39 HG3 0.09 0.26 0.20 -0.04 2.03 2.53 1x3hA18 PRO 39 HD2 0.27 0.00 0.31 -0.04 3.68 4.22 1x3hA18 PRO 39 HD3 0.21 0.34 0.42 -0.04 3.65 4.57 1x3hA18 GLU 40 H 0.17 -0.27 -0.91 -0.55 8.60 7.04 1x3hA18 GLU 40 HA 0.04 0.27 0.82 -0.75 4.29 4.67 1x3hA18 GLU 40 HB2 0.00 0.05 -0.01 -0.04 2.09 2.09 1x3hA18 GLU 40 HB3 0.01 0.04 -0.13 -0.04 1.99 1.87 1x3hA18 GLU 40 HG2 -0.02 -0.12 -0.03 -0.04 2.34 2.12 1x3hA18 GLU 40 HG3 0.02 0.03 -0.19 -0.04 2.34 2.16 1x3hA18 CYS 41 H 0.21 -0.20 -0.05 -0.55 8.50 7.91 1x3hA18 CYS 41 HA 0.11 0.23 0.62 -0.75 4.58 4.79 1x3hA18 CYS 41 HB2 0.37 -0.17 0.13 -0.04 2.97 3.27 1x3hA18 CYS 41 HB3 0.24 0.09 0.01 -0.04 2.97 3.27 1x3hA18 PHE 42 H 0.38 0.19 0.14 -0.55 8.34 8.49 1x3hA18 PHE 42 HA -0.10 0.00 0.31 -0.75 4.62 4.08 1x3hA18 PHE 42 HB2 0.07 -0.08 0.12 -0.04 3.15 3.23 1x3hA18 PHE 42 HB3 -0.03 0.05 0.08 -0.04 3.06 3.13 1x3hA18 PHE 42 HD2 -0.68 0.03 -0.06 -0.04 7.28 6.52 1x3hA18 PHE 42 HE2 -1.48 0.02 -0.09 -0.04 7.38 5.79 1x3hA18 PHE 42 HZ -1.99 -0.05 -0.11 -0.04 7.32 5.13 1x3hA18 VAL 43 H -0.11 0.22 0.32 -0.55 8.24 8.13 1x3hA18 VAL 43 HA -0.78 0.09 0.53 -0.75 4.13 3.22 1x3hA18 VAL 43 HB -0.29 -0.22 -0.39 -0.04 2.12 1.17 1x3hA18 VAL 43 HG13 -0.12 0.03 -0.60 -0.04 0.97 0.24 1x3hA18 VAL 43 HG23 0.09 0.00 -0.08 -0.04 0.95 0.92 1x3hA18 CYS 44 H -0.62 0.28 0.11 -0.55 8.50 7.72 1x3hA18 CYS 44 HA 0.12 0.16 0.35 -0.75 4.58 4.45 1x3hA18 CYS 44 HB2 0.17 0.08 0.14 -0.04 2.97 3.32 1x3hA18 CYS 44 HB3 -0.08 -0.25 0.16 -0.04 2.97 2.76 1x3hA18 GLY 45 H -0.19 0.03 0.29 -0.55 8.43 8.01 1x3hA18 GLY 45 HA2 -0.23 0.30 0.77 -0.51 4.01 4.35 1x3hA18 GLY 45 HA3 -0.18 0.11 0.36 -0.51 4.01 3.79 1x3hA18 ASP 46 H -0.20 -0.22 0.09 -0.55 8.40 7.53 1x3hA18 ASP 46 HA -0.40 0.34 0.87 -0.75 4.63 4.68 1x3hA18 ASP 46 HB2 -0.74 -0.24 0.20 -0.04 2.71 1.89 1x3hA18 ASP 46 HB3 -0.59 0.11 0.02 -0.04 2.70 2.20 1x3hA18 CYS 47 H -0.04 -0.10 0.13 -0.55 8.50 7.95 1x3hA18 CYS 47 HA 0.04 0.28 0.58 -0.75 4.58 4.72 1x3hA18 CYS 47 HB2 0.06 0.10 0.07 -0.04 2.97 3.16 1x3hA18 CYS 47 HB3 0.21 0.03 0.08 -0.04 2.97 3.25 1x3hA18 PHE 48 H -0.38 -0.20 -0.44 -0.55 8.34 6.77 1x3hA18 PHE 48 HA -0.11 0.34 0.16 -0.75 4.62 4.26 1x3hA18 PHE 48 HB2 -0.03 0.15 -0.15 -0.04 3.15 3.08 1x3hA18 PHE 48 HB3 -0.06 0.03 0.09 -0.04 3.06 3.08 1x3hA18 PHE 48 HD2 -0.02 0.09 -0.17 -0.04 7.28 7.14 1x3hA18 PHE 48 HE2 0.00 -0.03 -0.00 -0.04 7.38 7.31 1x3hA18 PHE 48 HZ 0.02 -0.03 0.02 -0.04 7.32 7.29 1x3hA18 THR 49 H -0.16 -0.19 -0.13 -0.55 8.28 7.26 1x3hA18 THR 49 HA -0.12 0.32 0.66 -0.75 4.39 4.50 1x3hA18 THR 49 HB -0.05 0.09 -0.02 -0.04 4.32 4.29 1x3hA18 THR 49 HG23 -0.22 -0.03 -0.02 -0.04 1.22 0.91 1x3hA18 SER 50 H -0.17 0.20 0.13 -0.55 8.46 8.07 1x3hA18 SER 50 HA -0.35 0.34 0.49 -0.75 4.49 4.21 1x3hA18 SER 50 HB2 -0.08 0.04 0.09 -0.04 3.95 3.96 1x3hA18 SER 50 HB3 -0.05 -0.07 0.00 -0.04 3.93 3.77 1x3hA18 PHE 51 H -0.42 -0.08 -0.75 -0.55 8.34 6.54 1x3hA18 PHE 51 HA 0.03 -0.08 0.17 -0.75 4.62 3.99 1x3hA18 PHE 51 HB2 -0.01 0.28 -0.01 -0.04 3.15 3.37 1x3hA18 PHE 51 HB3 0.04 -0.11 -0.02 -0.04 3.06 2.94 1x3hA18 PHE 51 HD2 -0.10 0.01 -0.19 -0.04 7.28 6.96 1x3hA18 PHE 51 HE2 -0.39 -0.11 -0.54 -0.04 7.38 6.30 1x3hA18 PHE 51 HZ -0.28 0.12 -0.98 -0.04 7.32 6.14 1x3hA18 SER 52 H 0.03 -0.00 -0.30 -0.55 8.46 7.65 1x3hA18 SER 52 HA 0.07 0.23 0.41 -0.75 4.49 4.45 1x3hA18 SER 52 HB2 0.02 -0.08 0.08 -0.04 3.95 3.93 1x3hA18 SER 52 HB3 0.03 0.06 0.15 -0.04 3.93 4.13 1x3hA18 THR 53 H 0.11 0.41 -0.68 -0.55 8.28 7.58 1x3hA18 THR 53 HA 0.05 0.25 0.88 -0.75 4.39 4.82 1x3hA18 THR 53 HB 0.07 0.05 -0.05 -0.04 4.32 4.35 1x3hA18 THR 53 HG23 0.06 -0.02 -0.24 -0.04 1.22 0.98 1x3hA18 GLY 54 H 0.10 0.01 -0.03 -0.55 8.43 7.96 1x3hA18 GLY 54 HA2 0.04 0.19 0.64 -0.51 4.01 4.38 1x3hA18 GLY 54 HA3 0.05 -0.01 0.36 -0.51 4.01 3.90 1x3hA18 SER 55 H 0.02 0.16 0.20 -0.55 8.46 8.30 1x3hA18 SER 55 HA 0.01 0.20 0.93 -0.75 4.49 4.88 1x3hA18 SER 55 HB2 -0.08 0.03 -0.09 -0.04 3.95 3.76 1x3hA18 SER 55 HB3 -0.29 -0.01 0.06 -0.04 3.93 3.66 1x3hA18 PHE 56 H 0.16 0.15 0.15 -0.55 8.34 8.25 1x3hA18 PHE 56 HA -0.53 0.03 0.64 -0.75 4.62 4.01 1x3hA18 PHE 56 HB2 -1.47 0.06 0.11 -0.04 3.15 1.82 1x3hA18 PHE 56 HB3 -0.74 0.05 0.06 -0.04 3.06 2.39 1x3hA18 PHE 56 HD2 -0.45 -0.05 -0.02 -0.04 7.28 6.72 1x3hA18 PHE 56 HE2 -0.10 0.03 -0.10 -0.04 7.38 7.17 1x3hA18 PHE 56 HZ 0.01 -0.08 -0.05 -0.04 7.32 7.16 1x3hA18 PHE 57 H -0.39 0.41 0.24 -0.55 8.34 8.05 1x3hA18 PHE 57 HA -0.88 0.19 0.89 -0.75 4.62 4.07 1x3hA18 PHE 57 HB2 -0.83 -0.14 -0.09 -0.04 3.15 2.06 1x3hA18 PHE 57 HB3 -1.86 0.13 -0.11 -0.04 3.06 1.18 1x3hA18 PHE 57 HD2 -0.58 -0.09 -0.06 -0.04 7.28 6.51 1x3hA18 PHE 57 HE2 -0.16 -0.01 0.01 -0.04 7.38 7.18 1x3hA18 PHE 57 HZ -0.09 -0.00 -0.02 -0.04 7.32 7.16 1x3hA18 GLU 58 H -0.50 0.17 0.08 -0.55 8.60 7.80 1x3hA18 GLU 58 HA 0.02 0.08 0.41 -0.75 4.29 4.05 1x3hA18 GLU 58 HB2 -0.05 -0.01 -0.03 -0.04 2.09 1.95 1x3hA18 GLU 58 HB3 -0.09 0.01 0.09 -0.04 1.99 1.95 1x3hA18 GLU 58 HG2 0.11 -0.05 -0.52 -0.04 2.34 1.84 1x3hA18 GLU 58 HG3 0.14 0.08 -0.26 -0.04 2.34 2.25 1x3hA18 LEU 59 H 0.30 0.67 0.05 -0.55 8.37 8.85 1x3hA18 LEU 59 HA 0.16 0.09 0.78 -0.75 4.35 4.62 1x3hA18 LEU 59 HB2 0.29 -0.01 -0.26 -0.04 1.64 1.62 1x3hA18 LEU 59 HB3 0.08 0.08 0.03 -0.04 1.64 1.80 1x3hA18 LEU 59 HG -0.12 0.01 -0.16 -0.04 1.64 1.33 1x3hA18 LEU 59 HD13 -0.26 0.04 0.02 -0.04 0.93 0.69 1x3hA18 LEU 59 HD23 -0.66 -0.02 -0.10 -0.04 0.89 0.07 1x3hA18 ASP 60 H 0.07 0.20 0.10 -0.55 8.40 8.23 1x3hA18 ASP 60 HA 0.07 0.06 0.33 -0.75 4.63 4.33 1x3hA18 ASP 60 HB2 0.07 0.03 0.19 -0.04 2.71 2.96 1x3hA18 ASP 60 HB3 0.02 -0.00 -0.05 -0.04 2.70 2.63 1x3hA18 GLY 61 H 0.14 0.00 -0.49 -0.55 8.43 7.53 1x3hA18 GLY 61 HA2 0.15 -0.04 0.24 -0.51 4.01 3.86 1x3hA18 GLY 61 HA3 0.15 0.17 0.54 -0.51 4.01 4.35 1x3hA18 ARG 62 H 0.25 0.48 -0.66 -0.55 8.46 7.98 1x3hA18 ARG 62 HA 0.13 0.18 0.91 -0.75 4.34 4.80 1x3hA18 ARG 62 HB2 0.19 0.02 0.03 -0.04 1.90 2.10 1x3hA18 ARG 62 HB3 0.19 -0.03 0.05 -0.04 1.80 1.98 1x3hA18 ARG 62 HG2 -0.25 0.08 0.06 -0.04 1.67 1.51 1x3hA18 ARG 62 HG3 0.10 0.01 0.09 -0.04 1.67 1.82 1x3hA18 ARG 62 HD2 0.06 0.00 0.03 -0.04 3.22 3.27 1x3hA18 ARG 62 HD3 0.12 -0.00 0.02 -0.04 3.22 3.32 1x3hA18 PRO 63 HA 0.07 0.06 0.41 -0.51 4.44 4.46 1x3hA18 PRO 63 HB2 -0.45 0.00 -0.13 -0.04 2.28 1.66 1x3hA18 PRO 63 HB3 -0.09 -0.04 -0.02 -0.04 2.02 1.83 1x3hA18 PRO 63 HG2 -0.45 0.19 0.03 -0.04 2.03 1.76 1x3hA18 PRO 63 HG3 -0.83 -0.02 0.02 -0.04 2.03 1.16 1x3hA18 PRO 63 HD2 -0.16 0.14 0.24 -0.04 3.68 3.86 1x3hA18 PRO 63 HD3 -0.13 0.19 0.19 -0.04 3.65 3.85 1x3hA18 PHE 64 H -0.02 0.32 0.28 -0.55 8.34 8.36 1x3hA18 PHE 64 HA 0.20 -0.05 0.61 -0.75 4.62 4.64 1x3hA18 PHE 64 HB2 0.15 0.14 -0.06 -0.04 3.15 3.34 1x3hA18 PHE 64 HB3 0.14 -0.27 0.19 -0.04 3.06 3.08 1x3hA18 PHE 64 HD2 0.04 -0.16 -0.03 -0.04 7.28 7.10 1x3hA18 PHE 64 HE2 -0.00 0.14 0.03 -0.04 7.38 7.51 1x3hA18 PHE 64 HZ 0.02 0.03 -0.02 -0.04 7.32 7.31 1x3hA18 CYS 65 H 0.46 0.08 0.22 -0.55 8.50 8.72 1x3hA18 CYS 65 HA 0.23 0.26 0.99 -0.75 4.58 5.30 1x3hA18 CYS 65 HB2 0.32 0.08 0.08 -0.04 2.97 3.41 1x3hA18 CYS 65 HB3 0.51 0.00 0.07 -0.04 2.97 3.51 1x3hA18 GLU 66 H 0.18 0.28 0.15 -0.55 8.60 8.66 1x3hA18 GLU 66 HA -0.47 0.11 0.26 -0.75 4.29 3.44 1x3hA18 GLU 66 HB2 0.13 0.08 0.16 -0.04 2.09 2.42 1x3hA18 GLU 66 HB3 0.06 -0.05 0.06 -0.04 1.99 2.02 1x3hA18 GLU 66 HG2 0.04 0.02 -0.09 -0.04 2.34 2.27 1x3hA18 GLU 66 HG3 -0.70 0.05 0.01 -0.04 2.34 1.66 1x3hA18 LEU 67 H 0.07 0.03 -0.28 -0.55 8.37 7.64 1x3hA18 LEU 67 HA 0.03 0.11 0.33 -0.75 4.35 4.07 1x3hA18 LEU 67 HB2 -0.03 0.06 0.08 -0.04 1.64 1.71 1x3hA18 LEU 67 HB3 -0.05 -0.17 0.09 -0.04 1.64 1.48 1x3hA18 LEU 67 HG -0.32 0.05 -0.31 -0.04 1.64 1.01 1x3hA18 LEU 67 HD13 -0.10 0.02 -0.01 -0.04 0.93 0.81 1x3hA18 LEU 67 HD23 -0.36 -0.00 -0.01 -0.04 0.89 0.48 1x3hA18 HIS 68 H 0.07 0.05 -0.01 -0.55 8.41 7.97 1x3hA18 HIS 68 HA 0.07 0.11 0.57 -0.75 4.63 4.63 1x3hA18 HIS 68 HB2 0.13 -0.14 0.26 -0.04 3.26 3.46 1x3hA18 HIS 68 HB3 0.05 0.07 0.02 -0.04 3.20 3.30 1x3hA18 HIS 68 HD2 -0.05 0.06 0.03 -0.04 6.97 6.96 1x3hA18 HIS 68 HE1 -0.04 0.07 -0.05 -0.04 7.75 7.69 1x3hA18 TYR 69 H 0.21 0.49 -0.05 -0.55 8.29 8.39 1x3hA18 TYR 69 HA -0.20 0.00 0.21 -0.75 4.56 3.82 1x3hA18 TYR 69 HB2 -0.08 -0.14 -0.31 -0.04 3.06 2.48 1x3hA18 TYR 69 HB3 -0.45 0.06 -0.16 -0.04 2.98 2.39 1x3hA18 TYR 69 HD2 -0.70 0.01 -0.24 -0.04 7.15 6.18 1x3hA18 TYR 69 HE2 -0.23 0.15 -0.14 -0.04 6.85 6.59 1x3hA18 HIS 70 H -0.02 0.45 -0.73 -0.55 8.41 7.57 1x3hA18 HIS 70 HA -0.26 0.07 0.57 -0.75 4.63 4.26 1x3hA18 HIS 70 HB2 -0.04 0.15 0.10 -0.04 3.26 3.44 1x3hA18 HIS 70 HB3 -0.07 -0.01 -0.04 -0.04 3.20 3.04 1x3hA18 HIS 70 HD2 -0.12 0.03 -0.01 -0.04 6.97 6.83 1x3hA18 HIS 70 HE1 -0.19 -0.04 -0.05 -0.04 7.75 7.42 1x3hA18 HIS 71 H 0.15 0.26 0.16 -0.55 8.41 8.44 1x3hA18 HIS 71 HA -0.01 0.02 0.37 -0.75 4.63 4.25 1x3hA18 HIS 71 HB2 0.02 0.00 0.15 -0.04 3.26 3.40 1x3hA18 HIS 71 HB3 0.10 -0.10 0.28 -0.04 3.20 3.44 1x3hA18 HIS 71 HD2 0.07 -0.07 -0.11 -0.04 6.97 6.81 1x3hA18 HIS 71 HE1 0.01 0.04 0.00 -0.04 7.75 7.75 1x3hA18 ARG 72 H -0.00 0.59 -0.10 -0.55 8.46 8.39 1x3hA18 ARG 72 HA -0.24 0.01 0.29 -0.75 4.34 3.65 1x3hA18 ARG 72 HB2 -0.31 0.06 -0.07 -0.04 1.90 1.54 1x3hA18 ARG 72 HB3 -0.28 0.02 -0.09 -0.04 1.80 1.41 1x3hA18 ARG 72 HG2 -0.10 0.00 -0.03 -0.04 1.67 1.51 1x3hA18 ARG 72 HG3 -0.13 -0.11 -0.21 -0.04 1.67 1.18 1x3hA18 ARG 72 HD2 -0.54 -0.16 -0.07 -0.04 3.22 2.41 1x3hA18 ARG 72 HD3 -0.76 0.06 -0.09 -0.04 3.22 2.38 1x3hA18 ARG 73 H -0.27 0.23 -0.41 -0.55 8.46 7.46 1x3hA18 ARG 73 HA -0.20 -0.06 0.33 -0.75 4.34 3.65 1x3hA18 ARG 73 HB2 -0.19 0.27 0.14 -0.04 1.90 2.08 1x3hA18 ARG 73 HB3 -0.15 -0.04 0.00 -0.04 1.80 1.56 1x3hA18 ARG 73 HG2 -0.27 -0.08 0.07 -0.04 1.67 1.34 1x3hA18 ARG 73 HG3 -0.52 0.16 0.14 -0.04 1.67 1.41 1x3hA18 ARG 73 HD2 -0.54 -0.07 0.01 -0.04 3.22 2.59 1x3hA18 ARG 73 HD3 -0.25 0.01 0.07 -0.04 3.22 3.01 1x3hA18 GLY 74 H -0.17 0.29 -0.45 -0.55 8.43 7.55 1x3hA18 GLY 74 HA2 -0.16 0.00 0.33 -0.51 4.01 3.67 1x3hA18 GLY 74 HA3 -0.11 0.04 0.63 -0.51 4.01 4.07 1x3hA18 SER 75 H -0.22 0.28 0.18 -0.55 8.46 8.16 1x3hA18 SER 75 HA -0.04 0.15 0.98 -0.75 4.49 4.83 1x3hA18 SER 75 HB2 0.02 -0.01 0.17 -0.04 3.95 4.09 1x3hA18 SER 75 HB3 0.10 -0.03 -0.04 -0.04 3.93 3.92 1x3hA18 GLY 76 H -0.01 0.18 0.14 -0.55 8.43 8.19 1x3hA18 GLY 76 HA2 0.01 0.22 0.97 -0.51 4.01 4.70 1x3hA18 GLY 76 HA3 -0.01 0.04 0.28 -0.51 4.01 3.81 1x3hA18 PRO 77 HA 0.01 -0.01 0.44 -0.51 4.44 4.37 1x3hA18 PRO 77 HB2 0.00 -0.04 -0.07 -0.04 2.28 2.13 1x3hA18 PRO 77 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1x3hA18 PRO 77 HG2 0.00 0.09 0.06 -0.04 2.03 2.15 1x3hA18 PRO 77 HG3 0.01 0.06 0.07 -0.04 2.03 2.13 1x3hA18 PRO 77 HD2 0.00 0.11 0.23 -0.04 3.68 3.99 1x3hA18 PRO 77 HD3 0.02 0.17 0.20 -0.04 3.65 4.00 1x3hA18 SER 78 H -0.00 -0.01 0.17 -0.55 8.46 8.07 1x3hA18 SER 78 HA -0.00 0.30 0.90 -0.75 4.49 4.93 1x3hA18 SER 78 HB2 -0.01 -0.13 0.18 -0.04 3.95 3.96 1x3hA18 SER 78 HB3 -0.01 0.04 0.01 -0.04 3.93 3.93 1x3hA18 SER 79 H -0.00 0.05 0.15 -0.55 8.46 8.12 1x3hA18 SER 79 HA -0.00 0.11 0.38 -0.75 4.49 4.22 1x3hA18 SER 79 HB2 -0.00 0.02 0.14 -0.04 3.95 4.06 1x3hA18 SER 79 HB3 -0.00 -0.06 0.11 -0.04 3.93 3.93 1x3hA18 GLY 80 H -0.00 -0.04 -0.31 -0.55 8.43 7.53 1x3hA18 GLY 80 HA2 -0.00 0.16 0.31 -0.51 4.01 3.97 1x3hA18 GLY 80 HA3 0.00 0.00 0.09 -0.51 4.01 3.59