============================================================================= 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 -25.293 1.130 -11.285 -99.200 -91.000 PHE 14 1.000 -19.181 -9.570 -8.395 -99.200 -91.000 TYR 29 0.840 -6.723 -12.939 -7.875 -99.200 -91.000 TRP 37 1.040 -0.154 -5.975 -10.724 -99.200 -91.000 TRP6 37 1.020 0.554 -4.307 -12.235 -99.200 -91.000 HIS 38 0.900 -4.845 -10.082 -16.906 -99.200 -91.000 PHE 42 1.000 3.675 -8.269 -11.208 -99.200 -91.000 PHE 48 1.000 8.565 -4.311 -21.571 -99.200 -91.000 PHE 51 1.000 9.401 -9.424 -12.813 -99.200 -91.000 PHE 56 1.000 6.674 -6.718 -7.023 -99.200 -91.000 PHE 57 1.000 14.338 -6.528 -6.230 -99.200 -91.000 PHE 64 1.000 10.926 -0.927 -14.136 -99.200 -91.000 HIS 68 0.900 17.105 -4.034 -17.339 -99.200 -91.000 TYR 69 0.840 15.193 -2.086 -7.051 -99.200 -91.000 HIS 70 0.900 19.943 -4.145 -7.102 -99.200 -91.000 HIS 71 0.900 22.222 -0.004 -15.760 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA12 GLY 1 HA2 0.00 -0.01 0.11 -0.51 4.01 3.60 1x3hA12 GLY 1 HA3 0.00 -0.04 0.19 -0.51 4.01 3.66 1x3hA12 SER 2 H 0.00 0.17 0.09 -0.55 8.46 8.17 1x3hA12 SER 2 HA 0.00 0.11 0.81 -0.75 4.49 4.66 1x3hA12 SER 2 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1x3hA12 SER 2 HB3 0.00 0.02 -0.00 -0.04 3.93 3.91 1x3hA12 SER 3 H 0.00 0.17 0.17 -0.55 8.46 8.26 1x3hA12 SER 3 HA 0.00 0.16 0.86 -0.75 4.49 4.75 1x3hA12 SER 3 HB2 0.00 0.04 -0.02 -0.04 3.95 3.93 1x3hA12 SER 3 HB3 0.00 -0.00 0.12 -0.04 3.93 4.01 1x3hA12 GLY 4 H 0.00 0.19 0.01 -0.55 8.43 8.08 1x3hA12 GLY 4 HA2 0.00 0.05 0.51 -0.51 4.01 4.05 1x3hA12 GLY 4 HA3 0.00 0.06 0.32 -0.51 4.01 3.87 1x3hA12 SER 5 H 0.00 0.19 0.01 -0.55 8.46 8.11 1x3hA12 SER 5 HA 0.00 0.08 0.52 -0.75 4.49 4.35 1x3hA12 SER 5 HB2 0.00 0.17 -0.11 -0.04 3.95 3.97 1x3hA12 SER 5 HB3 0.00 -0.06 0.01 -0.04 3.93 3.85 1x3hA12 SER 6 H 0.01 0.33 0.19 -0.55 8.46 8.44 1x3hA12 SER 6 HA 0.01 0.08 0.50 -0.75 4.49 4.32 1x3hA12 SER 6 HB2 0.01 0.12 -0.11 -0.04 3.95 3.93 1x3hA12 SER 6 HB3 0.01 0.00 -0.09 -0.04 3.93 3.81 1x3hA12 GLY 7 H 0.01 0.07 0.08 -0.55 8.43 8.05 1x3hA12 GLY 7 HA2 0.03 -0.04 0.42 -0.51 4.01 3.90 1x3hA12 GLY 7 HA3 0.03 0.20 0.64 -0.51 4.01 4.36 1x3hA12 LYS 8 H 0.03 0.03 0.16 -0.55 8.42 8.08 1x3hA12 LYS 8 HA 0.06 0.26 0.91 -0.75 4.32 4.79 1x3hA12 LYS 8 HB2 0.02 -0.07 0.14 -0.04 1.87 1.92 1x3hA12 LYS 8 HB3 0.03 0.03 -0.01 -0.04 1.79 1.80 1x3hA12 LYS 8 HG2 0.02 -0.06 -0.31 -0.04 1.46 1.07 1x3hA12 LYS 8 HG3 0.02 0.01 -0.04 -0.04 1.46 1.40 1x3hA12 LYS 8 HD2 0.02 -0.01 -0.03 -0.04 1.69 1.63 1x3hA12 LYS 8 HD3 0.03 0.07 0.00 -0.04 1.68 1.74 1x3hA12 LYS 8 HE2 0.02 -0.00 -0.15 -0.04 2.99 2.82 1x3hA12 LYS 8 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 1x3hA12 ASP 9 H 0.02 -0.01 0.16 -0.55 8.40 8.03 1x3hA12 ASP 9 HA -0.04 0.13 0.71 -0.75 4.63 4.68 1x3hA12 ASP 9 HB2 -0.20 -0.02 -0.05 -0.04 2.71 2.40 1x3hA12 ASP 9 HB3 -0.07 0.01 0.03 -0.04 2.70 2.62 1x3hA12 PHE 10 H -0.79 0.00 0.11 -0.55 8.34 7.11 1x3hA12 PHE 10 HA -0.01 0.25 0.89 -0.75 4.62 5.00 1x3hA12 PHE 10 HB2 -0.00 0.04 -0.02 -0.04 3.15 3.12 1x3hA12 PHE 10 HB3 -0.00 0.09 -0.01 -0.04 3.06 3.09 1x3hA12 PHE 10 HD2 -0.00 0.09 0.00 -0.04 7.28 7.33 1x3hA12 PHE 10 HE2 0.01 0.06 0.06 -0.04 7.38 7.47 1x3hA12 PHE 10 HZ 0.01 0.03 0.05 -0.04 7.32 7.37 1x3hA12 LEU 11 H -0.73 -0.08 0.14 -0.55 8.37 7.16 1x3hA12 LEU 11 HA -0.06 0.31 0.90 -0.75 4.35 4.73 1x3hA12 LEU 11 HB2 0.09 -0.09 0.13 -0.04 1.64 1.73 1x3hA12 LEU 11 HB3 -0.03 0.00 0.03 -0.04 1.64 1.60 1x3hA12 LEU 11 HG 0.01 0.10 0.04 -0.04 1.64 1.75 1x3hA12 LEU 11 HD13 0.16 -0.01 -0.18 -0.04 0.93 0.86 1x3hA12 LEU 11 HD23 0.03 0.01 0.01 -0.04 0.89 0.90 1x3hA12 ALA 12 H -0.39 0.05 0.17 -0.55 8.40 7.68 1x3hA12 ALA 12 HA -0.15 0.02 0.33 -0.75 4.34 3.79 1x3hA12 ALA 12 HB3 -0.22 0.03 0.05 -0.04 1.41 1.23 1x3hA12 MET 13 H -0.08 0.07 -0.23 -0.55 8.47 7.68 1x3hA12 MET 13 HA -0.35 0.13 0.82 -0.75 4.52 4.37 1x3hA12 MET 13 HB2 -0.11 -0.06 -0.02 -0.04 2.15 1.93 1x3hA12 MET 13 HB3 -0.17 0.04 0.02 -0.04 2.03 1.88 1x3hA12 MET 13 HG2 -0.20 0.06 0.05 -0.04 2.63 2.50 1x3hA12 MET 13 HG3 -0.13 0.27 -0.21 -0.04 2.56 2.45 1x3hA12 MET 13 HE3 -0.08 0.01 0.01 -0.04 2.10 2.00 1x3hA12 PHE 14 H -0.92 0.20 0.03 -0.55 8.34 7.10 1x3hA12 PHE 14 HA -0.04 0.21 0.86 -0.75 4.62 4.90 1x3hA12 PHE 14 HB2 -0.03 0.03 0.21 -0.04 3.15 3.31 1x3hA12 PHE 14 HB3 -0.03 -0.02 -0.00 -0.04 3.06 2.97 1x3hA12 PHE 14 HD2 -0.04 -0.01 -0.06 -0.04 7.28 7.14 1x3hA12 PHE 14 HE2 -0.03 0.01 -0.03 -0.04 7.38 7.28 1x3hA12 PHE 14 HZ -0.03 0.00 -0.01 -0.04 7.32 7.24 1x3hA12 SER 15 H -0.15 0.20 -0.31 -0.55 8.46 7.66 1x3hA12 SER 15 HA -0.05 0.16 0.74 -0.75 4.49 4.58 1x3hA12 SER 15 HB2 -0.10 0.04 -0.00 -0.04 3.95 3.85 1x3hA12 SER 15 HB3 -0.25 -0.13 -0.06 -0.04 3.93 3.45 1x3hA12 PRO 16 HA -0.11 0.10 0.39 -0.51 4.44 4.31 1x3hA12 PRO 16 HB2 -0.16 0.00 0.17 -0.04 2.28 2.26 1x3hA12 PRO 16 HB3 -0.10 0.05 0.14 -0.04 2.02 2.06 1x3hA12 PRO 16 HG2 -0.22 0.04 -0.01 -0.04 2.03 1.80 1x3hA12 PRO 16 HG3 -0.13 0.04 0.05 -0.04 2.03 1.95 1x3hA12 PRO 16 HD2 -0.16 0.16 0.22 -0.04 3.68 3.86 1x3hA12 PRO 16 HD3 -0.09 0.14 0.14 -0.04 3.65 3.80 1x3hA12 LYS 17 H -0.18 0.19 0.17 -0.55 8.42 8.05 1x3hA12 LYS 17 HA -0.18 0.21 0.74 -0.75 4.32 4.34 1x3hA12 LYS 17 HB2 -0.16 -0.01 -0.18 -0.04 1.87 1.48 1x3hA12 LYS 17 HB3 -0.13 -0.07 -0.63 -0.04 1.79 0.92 1x3hA12 LYS 17 HG2 -0.12 0.19 -0.65 -0.04 1.46 0.84 1x3hA12 LYS 17 HG3 -0.11 -0.08 -0.28 -0.04 1.46 0.95 1x3hA12 LYS 17 HD2 -0.08 -0.06 -0.08 -0.04 1.69 1.43 1x3hA12 LYS 17 HD3 -0.08 0.09 -0.09 -0.04 1.68 1.55 1x3hA12 LYS 17 HE2 -0.06 0.11 0.13 -0.04 2.99 3.13 1x3hA12 LYS 17 HE3 -0.08 -0.31 -0.30 -0.04 2.99 2.27 1x3hA12 CYS 18 H -0.26 0.60 0.19 -0.55 8.50 8.48 1x3hA12 CYS 18 HA -0.44 0.22 0.38 -0.75 4.58 3.99 1x3hA12 CYS 18 HB2 -0.85 0.08 -0.05 -0.04 2.97 2.10 1x3hA12 CYS 18 HB3 -0.33 -0.02 0.18 -0.04 2.97 2.77 1x3hA12 GLY 19 H -1.08 0.25 0.32 -0.55 8.43 7.38 1x3hA12 GLY 19 HA2 -0.56 0.17 0.51 -0.51 4.01 3.62 1x3hA12 GLY 19 HA3 -1.93 0.08 0.45 -0.51 4.01 2.10 1x3hA12 GLY 20 H -0.13 0.04 -0.84 -0.55 8.43 6.95 1x3hA12 GLY 20 HA2 0.11 0.27 0.72 -0.51 4.01 4.59 1x3hA12 GLY 20 HA3 0.17 -0.02 0.23 -0.51 4.01 3.88 1x3hA12 CYS 21 H 0.05 -0.08 0.11 -0.55 8.50 8.03 1x3hA12 CYS 21 HA 0.03 0.30 0.83 -0.75 4.58 4.99 1x3hA12 CYS 21 HB2 0.11 -0.09 0.03 -0.04 2.97 2.98 1x3hA12 CYS 21 HB3 0.06 0.10 0.11 -0.04 2.97 3.19 1x3hA12 ASN 22 H -0.07 0.02 0.07 -0.55 8.53 8.01 1x3hA12 ASN 22 HA -0.11 0.13 0.29 -0.75 4.76 4.32 1x3hA12 ASN 22 HB2 -0.03 0.26 0.05 -0.04 2.88 3.12 1x3hA12 ASN 22 HB3 -0.05 -0.02 0.17 -0.04 2.79 2.85 1x3hA12 ASN 22 HD21 -0.02 0.01 -0.09 -0.04 7.03 6.89 1x3hA12 ASN 22 HD22 -0.02 0.00 -0.11 -0.04 7.74 7.57 1x3hA12 ARG 23 H -0.03 -0.16 -0.21 -0.55 8.46 7.51 1x3hA12 ARG 23 HA -0.02 0.30 0.79 -0.75 4.34 4.64 1x3hA12 ARG 23 HB2 0.20 -0.16 -0.02 -0.04 1.90 1.88 1x3hA12 ARG 23 HB3 0.06 0.12 0.03 -0.04 1.80 1.97 1x3hA12 ARG 23 HG2 0.01 0.13 -0.13 -0.04 1.67 1.65 1x3hA12 ARG 23 HG3 0.06 -0.09 -0.14 -0.04 1.67 1.45 1x3hA12 ARG 23 HD2 0.03 0.03 -0.00 -0.04 3.22 3.24 1x3hA12 ARG 23 HD3 0.02 0.03 -0.01 -0.04 3.22 3.21 1x3hA12 PRO 24 HA -0.11 0.40 0.58 -0.51 4.44 4.79 1x3hA12 PRO 24 HB2 -0.10 -0.02 -0.05 -0.04 2.28 2.07 1x3hA12 PRO 24 HB3 -0.11 0.11 0.08 -0.04 2.02 2.05 1x3hA12 PRO 24 HG2 -0.04 -0.03 0.13 -0.04 2.03 2.06 1x3hA12 PRO 24 HG3 -0.07 0.06 0.09 -0.04 2.03 2.07 1x3hA12 PRO 24 HD2 -0.01 0.04 0.22 -0.04 3.68 3.89 1x3hA12 PRO 24 HD3 -0.05 0.22 0.22 -0.04 3.65 4.00 1x3hA12 VAL 25 H -0.15 0.35 0.09 -0.55 8.24 7.98 1x3hA12 VAL 25 HA 0.06 0.11 0.85 -0.75 4.13 4.40 1x3hA12 VAL 25 HB 0.01 0.04 -0.15 -0.04 2.12 1.98 1x3hA12 VAL 25 HG13 -0.22 0.01 -0.19 -0.04 0.97 0.53 1x3hA12 VAL 25 HG23 -0.21 -0.01 -0.17 -0.04 0.95 0.52 1x3hA12 LEU 26 H 0.05 0.09 0.12 -0.55 8.37 8.08 1x3hA12 LEU 26 HA -0.12 0.24 0.92 -0.75 4.35 4.63 1x3hA12 LEU 26 HB2 0.02 -0.08 0.10 -0.04 1.64 1.64 1x3hA12 LEU 26 HB3 0.01 0.01 0.00 -0.04 1.64 1.63 1x3hA12 LEU 26 HG -0.05 -0.04 -0.54 -0.04 1.64 0.97 1x3hA12 LEU 26 HD13 -0.02 0.00 -0.06 -0.04 0.93 0.81 1x3hA12 LEU 26 HD23 -0.07 0.03 -0.09 -0.04 0.89 0.72 1x3hA12 GLU 27 H 0.09 0.05 0.16 -0.55 8.60 8.36 1x3hA12 GLU 27 HA 0.16 0.21 0.86 -0.75 4.29 4.78 1x3hA12 GLU 27 HB2 0.06 -0.01 0.09 -0.04 2.09 2.20 1x3hA12 GLU 27 HB3 0.07 0.04 0.04 -0.04 1.99 2.10 1x3hA12 GLU 27 HG2 0.05 -0.04 0.09 -0.04 2.34 2.40 1x3hA12 GLU 27 HG3 0.07 0.02 -0.06 -0.04 2.34 2.33 1x3hA12 ASN 28 H 0.07 0.15 0.15 -0.55 8.53 8.35 1x3hA12 ASN 28 HA 0.01 0.04 0.33 -0.75 4.76 4.39 1x3hA12 ASN 28 HB2 0.07 0.06 -0.13 -0.04 2.88 2.84 1x3hA12 ASN 28 HB3 0.04 -0.00 0.20 -0.04 2.79 2.99 1x3hA12 ASN 28 HD21 0.02 0.01 0.00 -0.04 7.03 7.03 1x3hA12 ASN 28 HD22 0.02 0.01 0.01 -0.04 7.74 7.74 1x3hA12 TYR 29 H 0.03 0.08 -0.33 -0.55 8.29 7.52 1x3hA12 TYR 29 HA 0.07 0.19 0.96 -0.75 4.56 5.03 1x3hA12 TYR 29 HB2 -0.01 0.02 -0.02 -0.04 3.06 3.02 1x3hA12 TYR 29 HB3 0.03 -0.03 -0.39 -0.04 2.98 2.55 1x3hA12 TYR 29 HD2 0.00 0.15 -0.27 -0.04 7.15 6.99 1x3hA12 TYR 29 HE2 0.01 -0.01 -0.09 -0.04 6.85 6.72 1x3hA12 LEU 30 H 0.13 0.35 0.16 -0.55 8.37 8.46 1x3hA12 LEU 30 HA -0.17 0.21 0.74 -0.75 4.35 4.38 1x3hA12 LEU 30 HB2 -0.18 -0.08 -0.12 -0.04 1.64 1.21 1x3hA12 LEU 30 HB3 -0.26 0.00 0.01 -0.04 1.64 1.35 1x3hA12 LEU 30 HG -0.06 0.05 -0.28 -0.04 1.64 1.31 1x3hA12 LEU 30 HD13 0.11 0.06 -0.58 -0.04 0.93 0.48 1x3hA12 LEU 30 HD23 -0.24 0.01 -0.12 -0.04 0.89 0.50 1x3hA12 SER 31 H -0.09 0.16 0.04 -0.55 8.46 8.03 1x3hA12 SER 31 HA 0.16 0.41 1.02 -0.75 4.49 5.33 1x3hA12 SER 31 HB2 0.01 -0.05 0.07 -0.04 3.95 3.94 1x3hA12 SER 31 HB3 0.08 -0.03 0.02 -0.04 3.93 3.95 1x3hA12 ALA 32 H 0.35 0.52 0.10 -0.55 8.40 8.82 1x3hA12 ALA 32 HA 0.13 0.16 0.89 -0.75 4.34 4.77 1x3hA12 ALA 32 HB3 -0.33 -0.00 -0.12 -0.04 1.41 0.92 1x3hA12 MET 33 H 0.28 0.16 0.09 -0.55 8.47 8.46 1x3hA12 MET 33 HA 0.21 0.03 0.29 -0.75 4.52 4.30 1x3hA12 MET 33 HB2 0.47 0.15 -0.16 -0.04 2.15 2.57 1x3hA12 MET 33 HB3 0.25 0.05 0.13 -0.04 2.03 2.41 1x3hA12 MET 33 HG2 0.28 -0.01 -0.04 -0.04 2.63 2.82 1x3hA12 MET 33 HG3 0.25 -0.08 -0.22 -0.04 2.56 2.46 1x3hA12 MET 33 HE3 0.02 -0.02 -0.32 -0.04 2.10 1.73 1x3hA12 ASP 34 H 0.14 0.02 -0.33 -0.55 8.40 7.68 1x3hA12 ASP 34 HA 0.08 -0.01 0.18 -0.75 4.63 4.14 1x3hA12 ASP 34 HB2 0.08 0.11 -0.38 -0.04 2.71 2.49 1x3hA12 ASP 34 HB3 0.06 0.02 0.21 -0.04 2.70 2.94 1x3hA12 THR 35 H 0.19 0.35 -0.53 -0.55 8.28 7.74 1x3hA12 THR 35 HA -0.00 0.11 0.70 -0.75 4.39 4.44 1x3hA12 THR 35 HB 0.02 0.12 -0.18 -0.04 4.32 4.24 1x3hA12 THR 35 HG23 -0.05 -0.02 -0.15 -0.04 1.22 0.97 1x3hA12 VAL 36 H -0.19 0.18 0.20 -0.55 8.24 7.88 1x3hA12 VAL 36 HA 0.13 0.36 1.04 -0.75 4.13 4.91 1x3hA12 VAL 36 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1x3hA12 VAL 36 HG13 -0.03 -0.01 -0.12 -0.04 0.97 0.77 1x3hA12 VAL 36 HG23 -0.23 -0.02 -0.21 -0.04 0.95 0.45 1x3hA12 TRP 37 H 0.19 0.43 0.22 -0.55 7.97 8.26 1x3hA12 TRP 37 HA -0.05 -0.04 0.83 -0.75 4.62 4.60 1x3hA12 TRP 37 HB2 -0.26 -0.01 -0.10 -0.04 3.23 2.82 1x3hA12 TRP 37 HB3 0.21 -0.09 0.16 -0.04 3.23 3.47 1x3hA12 TRP 37 HD1 -0.12 -0.14 -0.46 -0.04 7.22 6.46 1x3hA12 TRP 37 HE1 0.07 0.20 -0.30 -0.04 10.20 10.13 1x3hA12 TRP 37 HE3 0.20 -0.15 -0.02 -0.04 7.59 7.57 1x3hA12 TRP 37 HZ2 0.06 0.03 -0.07 -0.04 7.44 7.43 1x3hA12 TRP 37 HZ3 0.02 0.23 -0.03 -0.04 7.13 7.32 1x3hA12 TRP 37 HH2 0.01 0.14 0.09 -0.04 7.19 7.38 1x3hA12 HIS 38 H 0.46 0.10 0.23 -0.55 8.41 8.65 1x3hA12 HIS 38 HA 0.14 0.41 1.04 -0.75 4.63 5.46 1x3hA12 HIS 38 HB2 0.17 -0.07 0.20 -0.04 3.26 3.53 1x3hA12 HIS 38 HB3 0.11 -0.10 0.10 -0.04 3.20 3.27 1x3hA12 HIS 38 HD2 0.08 0.17 0.09 -0.04 6.97 7.26 1x3hA12 HIS 38 HE1 0.00 0.02 -0.08 -0.04 7.75 7.64 1x3hA12 PRO 39 HA 0.12 0.09 0.37 -0.51 4.44 4.50 1x3hA12 PRO 39 HB2 0.06 0.02 0.11 -0.04 2.28 2.42 1x3hA12 PRO 39 HB3 0.06 0.02 0.09 -0.04 2.02 2.15 1x3hA12 PRO 39 HG2 0.06 -0.03 0.04 -0.04 2.03 2.06 1x3hA12 PRO 39 HG3 0.08 0.25 0.22 -0.04 2.03 2.54 1x3hA12 PRO 39 HD2 0.24 0.01 0.31 -0.04 3.68 4.19 1x3hA12 PRO 39 HD3 0.21 0.38 0.44 -0.04 3.65 4.64 1x3hA12 GLU 40 H 0.17 -0.24 -0.86 -0.55 8.60 7.13 1x3hA12 GLU 40 HA 0.06 0.26 0.84 -0.75 4.29 4.70 1x3hA12 GLU 40 HB2 0.01 0.06 0.01 -0.04 2.09 2.13 1x3hA12 GLU 40 HB3 0.01 0.01 -0.12 -0.04 1.99 1.85 1x3hA12 GLU 40 HG2 0.04 -0.23 -0.02 -0.04 2.34 2.09 1x3hA12 GLU 40 HG3 0.01 0.06 -0.22 -0.04 2.34 2.16 1x3hA12 CYS 41 H 0.23 -0.19 -0.06 -0.55 8.50 7.93 1x3hA12 CYS 41 HA 0.12 0.25 0.66 -0.75 4.58 4.85 1x3hA12 CYS 41 HB2 0.36 -0.16 0.13 -0.04 2.97 3.26 1x3hA12 CYS 41 HB3 0.21 0.10 0.01 -0.04 2.97 3.26 1x3hA12 PHE 42 H 0.40 0.17 0.17 -0.55 8.34 8.52 1x3hA12 PHE 42 HA -0.07 0.01 0.34 -0.75 4.62 4.15 1x3hA12 PHE 42 HB2 0.11 -0.07 0.14 -0.04 3.15 3.29 1x3hA12 PHE 42 HB3 0.03 0.00 0.10 -0.04 3.06 3.15 1x3hA12 PHE 42 HD2 -0.47 -0.03 -0.07 -0.04 7.28 6.67 1x3hA12 PHE 42 HE2 -1.58 0.01 -0.10 -0.04 7.38 5.66 1x3hA12 PHE 42 HZ -1.89 -0.04 -0.11 -0.04 7.32 5.23 1x3hA12 VAL 43 H -0.19 0.23 0.31 -0.55 8.24 8.05 1x3hA12 VAL 43 HA -0.28 0.02 0.52 -0.75 4.13 3.64 1x3hA12 VAL 43 HB -0.15 -0.12 -0.36 -0.04 2.12 1.46 1x3hA12 VAL 43 HG13 -0.03 -0.05 -0.65 -0.04 0.97 0.20 1x3hA12 VAL 43 HG23 0.16 0.02 -0.10 -0.04 0.95 0.99 1x3hA12 CYS 44 H -0.42 0.35 0.14 -0.55 8.50 8.02 1x3hA12 CYS 44 HA 0.07 0.27 0.43 -0.75 4.58 4.59 1x3hA12 CYS 44 HB2 0.09 0.12 0.15 -0.04 2.97 3.28 1x3hA12 CYS 44 HB3 -0.07 -0.24 0.14 -0.04 2.97 2.76 1x3hA12 GLY 45 H -0.35 -0.05 0.31 -0.55 8.43 7.80 1x3hA12 GLY 45 HA2 -0.68 0.31 0.80 -0.51 4.01 3.93 1x3hA12 GLY 45 HA3 -0.49 0.07 0.33 -0.51 4.01 3.41 1x3hA12 ASP 46 H -0.06 -0.19 0.11 -0.55 8.40 7.70 1x3hA12 ASP 46 HA -0.25 0.31 0.78 -0.75 4.63 4.72 1x3hA12 ASP 46 HB2 -0.26 -0.23 0.21 -0.04 2.71 2.38 1x3hA12 ASP 46 HB3 -0.48 0.10 0.01 -0.04 2.70 2.29 1x3hA12 CYS 47 H 0.10 -0.07 0.12 -0.55 8.50 8.10 1x3hA12 CYS 47 HA 0.10 0.23 0.50 -0.75 4.58 4.67 1x3hA12 CYS 47 HB2 0.05 0.09 0.03 -0.04 2.97 3.10 1x3hA12 CYS 47 HB3 0.17 0.02 0.08 -0.04 2.97 3.20 1x3hA12 PHE 48 H -0.26 -0.22 -0.50 -0.55 8.34 6.81 1x3hA12 PHE 48 HA -0.07 0.34 0.08 -0.75 4.62 4.22 1x3hA12 PHE 48 HB2 -0.02 0.15 -0.28 -0.04 3.15 2.97 1x3hA12 PHE 48 HB3 -0.04 -0.00 0.10 -0.04 3.06 3.08 1x3hA12 PHE 48 HD2 -0.02 0.06 -0.16 -0.04 7.28 7.11 1x3hA12 PHE 48 HE2 -0.01 -0.05 0.03 -0.04 7.38 7.31 1x3hA12 PHE 48 HZ 0.01 -0.07 0.06 -0.04 7.32 7.28 1x3hA12 THR 49 H -0.13 -0.17 -0.06 -0.55 8.28 7.36 1x3hA12 THR 49 HA -0.09 0.28 0.80 -0.75 4.39 4.63 1x3hA12 THR 49 HB -0.07 0.01 -0.08 -0.04 4.32 4.14 1x3hA12 THR 49 HG23 -0.27 -0.05 -0.08 -0.04 1.22 0.78 1x3hA12 SER 50 H -0.15 0.12 0.14 -0.55 8.46 8.02 1x3hA12 SER 50 HA -0.26 0.25 0.53 -0.75 4.49 4.26 1x3hA12 SER 50 HB2 -0.06 0.07 0.08 -0.04 3.95 4.00 1x3hA12 SER 50 HB3 -0.06 -0.06 0.01 -0.04 3.93 3.78 1x3hA12 PHE 51 H 0.03 0.30 0.06 -0.55 8.34 8.17 1x3hA12 PHE 51 HA 0.07 0.17 0.86 -0.75 4.62 4.97 1x3hA12 PHE 51 HB2 0.17 0.00 0.15 -0.04 3.15 3.43 1x3hA12 PHE 51 HB3 0.14 0.11 0.05 -0.04 3.06 3.32 1x3hA12 PHE 51 HD2 0.03 0.06 -0.15 -0.04 7.28 7.18 1x3hA12 PHE 51 HE2 -0.18 -0.08 -0.37 -0.04 7.38 6.70 1x3hA12 PHE 51 HZ -0.10 -0.19 -0.45 -0.04 7.32 6.55 1x3hA12 SER 52 H 0.10 0.26 -0.11 -0.55 8.46 8.16 1x3hA12 SER 52 HA 0.08 0.08 0.58 -0.75 4.49 4.48 1x3hA12 SER 52 HB2 0.05 0.02 0.09 -0.04 3.95 4.07 1x3hA12 SER 52 HB3 0.04 0.04 -0.05 -0.04 3.93 3.93 1x3hA12 THR 53 H 0.06 0.19 0.17 -0.55 8.28 8.16 1x3hA12 THR 53 HA 0.04 0.02 0.27 -0.75 4.39 3.97 1x3hA12 THR 53 HB 0.03 0.00 0.20 -0.04 4.32 4.51 1x3hA12 THR 53 HG23 0.02 -0.00 0.03 -0.04 1.22 1.23 1x3hA12 GLY 54 H 0.13 0.10 -0.85 -0.55 8.43 7.27 1x3hA12 GLY 54 HA2 0.07 0.17 0.92 -0.51 4.01 4.66 1x3hA12 GLY 54 HA3 0.15 0.01 0.12 -0.51 4.01 3.78 1x3hA12 SER 55 H -0.00 0.19 0.01 -0.55 8.46 8.11 1x3hA12 SER 55 HA -0.09 -0.04 0.32 -0.75 4.49 3.93 1x3hA12 SER 55 HB2 -0.13 -0.03 0.16 -0.04 3.95 3.90 1x3hA12 SER 55 HB3 -0.38 0.08 0.05 -0.04 3.93 3.64 1x3hA12 PHE 56 H 0.06 0.00 0.21 -0.55 8.34 8.07 1x3hA12 PHE 56 HA -0.25 0.06 0.52 -0.75 4.62 4.19 1x3hA12 PHE 56 HB2 -0.82 0.00 0.11 -0.04 3.15 2.40 1x3hA12 PHE 56 HB3 -0.29 0.04 0.12 -0.04 3.06 2.90 1x3hA12 PHE 56 HD2 -0.19 0.09 -0.08 -0.04 7.28 7.06 1x3hA12 PHE 56 HE2 -0.07 -0.01 -0.20 -0.04 7.38 7.06 1x3hA12 PHE 56 HZ -0.01 -0.10 -0.08 -0.04 7.32 7.09 1x3hA12 PHE 57 H 0.12 0.29 0.25 -0.55 8.34 8.45 1x3hA12 PHE 57 HA -0.57 0.21 0.93 -0.75 4.62 4.44 1x3hA12 PHE 57 HB2 -0.29 -0.05 -0.03 -0.04 3.15 2.74 1x3hA12 PHE 57 HB3 -0.98 0.05 -0.08 -0.04 3.06 2.01 1x3hA12 PHE 57 HD2 -0.83 -0.03 -0.03 -0.04 7.28 6.35 1x3hA12 PHE 57 HE2 -0.20 0.02 -0.00 -0.04 7.38 7.16 1x3hA12 PHE 57 HZ -0.09 -0.00 -0.01 -0.04 7.32 7.18 1x3hA12 GLU 58 H -0.14 0.21 0.09 -0.55 8.60 8.21 1x3hA12 GLU 58 HA 0.26 0.17 0.75 -0.75 4.29 4.71 1x3hA12 GLU 58 HB2 0.16 -0.00 -0.04 -0.04 2.09 2.17 1x3hA12 GLU 58 HB3 0.03 0.03 0.16 -0.04 1.99 2.16 1x3hA12 GLU 58 HG2 0.15 -0.06 -0.34 -0.04 2.34 2.04 1x3hA12 GLU 58 HG3 0.18 0.01 -0.11 -0.04 2.34 2.38 1x3hA12 LEU 59 H 0.33 0.55 0.11 -0.55 8.37 8.81 1x3hA12 LEU 59 HA 0.18 0.14 0.91 -0.75 4.35 4.83 1x3hA12 LEU 59 HB2 0.37 -0.07 -0.21 -0.04 1.64 1.70 1x3hA12 LEU 59 HB3 0.25 0.05 0.08 -0.04 1.64 1.97 1x3hA12 LEU 59 HG -0.06 0.02 -0.12 -0.04 1.64 1.44 1x3hA12 LEU 59 HD13 -0.18 0.03 -0.02 -0.04 0.93 0.72 1x3hA12 LEU 59 HD23 -0.44 0.01 -0.08 -0.04 0.89 0.35 1x3hA12 ASP 60 H 0.11 0.19 0.08 -0.55 8.40 8.23 1x3hA12 ASP 60 HA 0.09 0.04 0.31 -0.75 4.63 4.32 1x3hA12 ASP 60 HB2 0.06 -0.03 -0.19 -0.04 2.71 2.50 1x3hA12 ASP 60 HB3 0.17 0.16 0.17 -0.04 2.70 3.16 1x3hA12 GLY 61 H 0.14 0.01 -0.21 -0.55 8.43 7.82 1x3hA12 GLY 61 HA2 0.15 -0.04 0.19 -0.51 4.01 3.80 1x3hA12 GLY 61 HA3 0.13 0.09 0.32 -0.51 4.01 4.04 1x3hA12 ARG 62 H 0.18 0.03 -0.60 -0.55 8.46 7.52 1x3hA12 ARG 62 HA -0.07 0.19 0.74 -0.75 4.34 4.45 1x3hA12 ARG 62 HB2 0.29 0.15 -0.05 -0.04 1.90 2.25 1x3hA12 ARG 62 HB3 -0.50 -0.07 -0.10 -0.04 1.80 1.09 1x3hA12 ARG 62 HG2 -0.03 -0.02 0.07 -0.04 1.67 1.65 1x3hA12 ARG 62 HG3 0.09 0.20 -0.16 -0.04 1.67 1.75 1x3hA12 ARG 62 HD2 0.10 -0.01 -0.00 -0.04 3.22 3.27 1x3hA12 ARG 62 HD3 0.20 0.01 -0.03 -0.04 3.22 3.37 1x3hA12 PRO 63 HA -0.21 0.14 0.52 -0.51 4.44 4.37 1x3hA12 PRO 63 HB2 -0.90 -0.00 -0.15 -0.04 2.28 1.18 1x3hA12 PRO 63 HB3 -1.38 -0.04 0.00 -0.04 2.02 0.57 1x3hA12 PRO 63 HG2 -0.65 0.27 0.13 -0.04 2.03 1.74 1x3hA12 PRO 63 HG3 -1.41 -0.04 0.04 -0.04 2.03 0.58 1x3hA12 PRO 63 HD2 -0.38 0.19 0.21 -0.04 3.68 3.66 1x3hA12 PRO 63 HD3 -0.53 0.12 0.08 -0.04 3.65 3.28 1x3hA12 PHE 64 H 0.11 0.45 0.36 -0.55 8.34 8.72 1x3hA12 PHE 64 HA 0.12 -0.03 1.00 -0.75 4.62 4.96 1x3hA12 PHE 64 HB2 0.13 0.08 0.01 -0.04 3.15 3.33 1x3hA12 PHE 64 HB3 0.10 -0.14 0.09 -0.04 3.06 3.07 1x3hA12 PHE 64 HD2 0.01 -0.10 0.09 -0.04 7.28 7.24 1x3hA12 PHE 64 HE2 -0.07 0.15 -0.03 -0.04 7.38 7.38 1x3hA12 PHE 64 HZ -0.04 0.08 -0.06 -0.04 7.32 7.26 1x3hA12 CYS 65 H 0.39 0.05 0.21 -0.55 8.50 8.61 1x3hA12 CYS 65 HA 0.40 0.25 0.84 -0.75 4.58 5.33 1x3hA12 CYS 65 HB2 0.21 0.11 0.07 -0.04 2.97 3.33 1x3hA12 CYS 65 HB3 0.29 0.03 0.09 -0.04 2.97 3.34 1x3hA12 GLU 66 H 0.05 0.29 0.14 -0.55 8.60 8.53 1x3hA12 GLU 66 HA -1.04 0.07 0.29 -0.75 4.29 2.85 1x3hA12 GLU 66 HB2 -0.19 0.13 0.12 -0.04 2.09 2.11 1x3hA12 GLU 66 HB3 -0.02 -0.07 0.10 -0.04 1.99 1.96 1x3hA12 GLU 66 HG2 0.08 0.00 -0.23 -0.04 2.34 2.15 1x3hA12 GLU 66 HG3 -0.32 0.04 -0.00 -0.04 2.34 2.02 1x3hA12 LEU 67 H -0.00 0.05 -0.30 -0.55 8.37 7.57 1x3hA12 LEU 67 HA 0.03 0.08 0.34 -0.75 4.35 4.05 1x3hA12 LEU 67 HB2 -0.05 0.03 0.09 -0.04 1.64 1.67 1x3hA12 LEU 67 HB3 -0.15 -0.15 0.10 -0.04 1.64 1.40 1x3hA12 LEU 67 HG -0.07 0.04 -0.02 -0.04 1.64 1.55 1x3hA12 LEU 67 HD13 -0.10 0.01 0.00 -0.04 0.93 0.80 1x3hA12 LEU 67 HD23 -0.50 0.01 -0.22 -0.04 0.89 0.14 1x3hA12 HIS 68 H -0.03 0.06 -0.02 -0.55 8.41 7.88 1x3hA12 HIS 68 HA -0.01 0.10 0.48 -0.75 4.63 4.45 1x3hA12 HIS 68 HB2 0.05 -0.13 0.21 -0.04 3.26 3.34 1x3hA12 HIS 68 HB3 -0.08 0.07 -0.01 -0.04 3.20 3.12 1x3hA12 HIS 68 HD2 -0.22 0.08 -0.00 -0.04 6.97 6.78 1x3hA12 HIS 68 HE1 -0.04 0.05 -0.03 -0.04 7.75 7.68 1x3hA12 TYR 69 H 0.11 0.55 -0.18 -0.55 8.29 8.22 1x3hA12 TYR 69 HA -0.19 -0.01 0.21 -0.75 4.56 3.82 1x3hA12 TYR 69 HB2 -0.28 -0.12 -0.30 -0.04 3.06 2.32 1x3hA12 TYR 69 HB3 -0.68 0.15 0.06 -0.04 2.98 2.47 1x3hA12 TYR 69 HD2 -0.74 -0.01 -0.17 -0.04 7.15 6.19 1x3hA12 TYR 69 HE2 -0.05 0.06 -0.14 -0.04 6.85 6.67 1x3hA12 HIS 70 H -0.10 0.54 -0.20 -0.55 8.41 8.10 1x3hA12 HIS 70 HA -0.22 0.01 0.45 -0.75 4.63 4.11 1x3hA12 HIS 70 HB2 -0.01 0.09 0.14 -0.04 3.26 3.44 1x3hA12 HIS 70 HB3 -0.04 -0.01 0.01 -0.04 3.20 3.12 1x3hA12 HIS 70 HD2 0.04 0.01 0.00 -0.04 6.97 6.98 1x3hA12 HIS 70 HE1 -0.05 -0.04 -0.03 -0.04 7.75 7.59 1x3hA12 HIS 71 H 0.17 0.31 0.02 -0.55 8.41 8.37 1x3hA12 HIS 71 HA -0.01 -0.02 0.36 -0.75 4.63 4.22 1x3hA12 HIS 71 HB2 0.05 0.02 0.19 -0.04 3.26 3.48 1x3hA12 HIS 71 HB3 0.06 -0.00 0.14 -0.04 3.20 3.35 1x3hA12 HIS 71 HD2 0.02 -0.04 0.02 -0.04 6.97 6.93 1x3hA12 HIS 71 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.69 1x3hA12 ARG 72 H -0.03 0.62 -0.48 -0.55 8.46 8.02 1x3hA12 ARG 72 HA -0.04 0.04 0.39 -0.75 4.34 3.97 1x3hA12 ARG 72 HB2 -0.28 0.18 0.05 -0.04 1.90 1.81 1x3hA12 ARG 72 HB3 -0.24 -0.05 -0.09 -0.04 1.80 1.38 1x3hA12 ARG 72 HG2 -0.20 0.02 -0.04 -0.04 1.67 1.41 1x3hA12 ARG 72 HG3 -0.23 -0.06 -0.12 -0.04 1.67 1.22 1x3hA12 ARG 72 HD2 -0.87 -0.13 -0.13 -0.04 3.22 2.05 1x3hA12 ARG 72 HD3 -0.51 0.03 -0.09 -0.04 3.22 2.62 1x3hA12 ARG 73 H -0.22 0.36 -0.02 -0.55 8.46 8.03 1x3hA12 ARG 73 HA -0.17 -0.08 0.34 -0.75 4.34 3.68 1x3hA12 ARG 73 HB2 -0.10 0.09 0.18 -0.04 1.90 2.03 1x3hA12 ARG 73 HB3 -0.11 -0.11 0.06 -0.04 1.80 1.60 1x3hA12 ARG 73 HG2 -0.50 0.30 0.24 -0.04 1.67 1.67 1x3hA12 ARG 73 HG3 -0.25 -0.14 0.09 -0.04 1.67 1.33 1x3hA12 ARG 73 HD2 -0.67 -0.07 -0.02 -0.04 3.22 2.42 1x3hA12 ARG 73 HD3 -0.16 -0.04 0.02 -0.04 3.22 3.00 1x3hA12 GLY 74 H -0.10 0.28 -0.32 -0.55 8.43 7.75 1x3hA12 GLY 74 HA2 -0.07 -0.08 0.44 -0.51 4.01 3.79 1x3hA12 GLY 74 HA3 -0.11 -0.02 0.29 -0.51 4.01 3.66 1x3hA12 SER 75 H -0.05 0.08 0.33 -0.55 8.46 8.27 1x3hA12 SER 75 HA -0.05 0.16 0.79 -0.75 4.49 4.63 1x3hA12 SER 75 HB2 -0.03 -0.07 0.17 -0.04 3.95 3.97 1x3hA12 SER 75 HB3 -0.03 -0.08 0.07 -0.04 3.93 3.86 1x3hA12 GLY 76 H -0.03 0.15 0.18 -0.55 8.43 8.19 1x3hA12 GLY 76 HA2 -0.02 -0.06 0.36 -0.51 4.01 3.78 1x3hA12 GLY 76 HA3 -0.03 0.19 0.78 -0.51 4.01 4.44 1x3hA12 PRO 77 HA -0.01 0.10 0.44 -0.51 4.44 4.46 1x3hA12 PRO 77 HB2 -0.01 -0.10 0.10 -0.04 2.28 2.24 1x3hA12 PRO 77 HB3 -0.01 0.05 0.13 -0.04 2.02 2.15 1x3hA12 PRO 77 HG2 -0.01 0.02 0.03 -0.04 2.03 2.02 1x3hA12 PRO 77 HG3 -0.01 0.04 0.08 -0.04 2.03 2.11 1x3hA12 PRO 77 HD2 -0.02 0.15 0.23 -0.04 3.68 4.00 1x3hA12 PRO 77 HD3 -0.01 0.11 0.18 -0.04 3.65 3.89 1x3hA12 SER 78 H -0.00 0.10 0.08 -0.55 8.46 8.09 1x3hA12 SER 78 HA -0.01 0.28 0.88 -0.75 4.49 4.89 1x3hA12 SER 78 HB2 0.01 0.02 0.17 -0.04 3.95 4.11 1x3hA12 SER 78 HB3 0.01 0.07 -0.02 -0.04 3.93 3.95 1x3hA12 SER 79 H -0.01 0.07 -0.23 -0.55 8.46 7.74 1x3hA12 SER 79 HA -0.00 0.02 0.33 -0.75 4.49 4.08 1x3hA12 SER 79 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.95 1x3hA12 SER 79 HB3 -0.01 0.04 -0.04 -0.04 3.93 3.89 1x3hA12 GLY 80 H -0.00 0.15 0.07 -0.55 8.43 8.10 1x3hA12 GLY 80 HA2 -0.00 0.08 0.17 -0.51 4.01 3.74 1x3hA12 GLY 80 HA3 -0.00 0.18 0.28 -0.51 4.01 3.96