============================================================================= 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 -16.455 11.019 -9.920 -99.200 -91.000 PHE 14 1.000 -19.770 -2.053 -9.480 -99.200 -91.000 TYR 29 0.840 -6.431 -12.701 -7.528 -99.200 -91.000 TRP 37 1.040 0.193 -6.035 -10.814 -99.200 -91.000 TRP6 37 1.020 0.748 -4.456 -12.476 -99.200 -91.000 HIS 38 0.900 -4.626 -10.655 -16.592 -99.200 -91.000 PHE 42 1.000 3.904 -8.452 -11.105 -99.200 -91.000 PHE 48 1.000 8.483 -5.022 -21.748 -99.200 -91.000 PHE 51 1.000 9.384 -9.765 -12.659 -99.200 -91.000 PHE 56 1.000 6.483 -6.959 -7.249 -99.200 -91.000 PHE 57 1.000 14.116 -6.644 -5.770 -99.200 -91.000 PHE 64 1.000 11.024 -1.003 -14.279 -99.200 -91.000 HIS 68 0.900 16.904 -3.809 -17.337 -99.200 -91.000 TYR 69 0.840 14.864 -2.669 -7.057 -99.200 -91.000 HIS 70 0.900 20.004 -4.539 -6.979 -99.200 -91.000 HIS 71 0.900 22.881 0.306 -14.646 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA14 GLY 1 HA2 0.00 -0.08 0.18 -0.51 4.01 3.60 1x3hA14 GLY 1 HA3 0.00 -0.03 0.18 -0.51 4.01 3.65 1x3hA14 SER 2 H 0.00 0.16 0.02 -0.55 8.46 8.09 1x3hA14 SER 2 HA 0.00 0.14 0.83 -0.75 4.49 4.70 1x3hA14 SER 2 HB2 0.00 0.07 -0.15 -0.04 3.95 3.84 1x3hA14 SER 2 HB3 0.00 -0.04 0.12 -0.04 3.93 3.98 1x3hA14 SER 3 H 0.00 0.27 0.13 -0.55 8.46 8.31 1x3hA14 SER 3 HA 0.00 0.18 0.70 -0.75 4.49 4.63 1x3hA14 SER 3 HB2 0.00 0.01 -0.06 -0.04 3.95 3.86 1x3hA14 SER 3 HB3 0.00 -0.09 0.11 -0.04 3.93 3.91 1x3hA14 GLY 4 H 0.00 0.14 0.00 -0.55 8.43 8.03 1x3hA14 GLY 4 HA2 0.00 0.07 0.40 -0.51 4.01 3.97 1x3hA14 GLY 4 HA3 0.00 0.09 0.40 -0.51 4.01 4.00 1x3hA14 SER 5 H 0.00 0.19 0.06 -0.55 8.46 8.16 1x3hA14 SER 5 HA 0.01 0.21 0.98 -0.75 4.49 4.92 1x3hA14 SER 5 HB2 0.01 0.05 0.02 -0.04 3.95 3.99 1x3hA14 SER 5 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1x3hA14 SER 6 H 0.01 0.27 0.04 -0.55 8.46 8.23 1x3hA14 SER 6 HA 0.01 0.12 0.80 -0.75 4.49 4.66 1x3hA14 SER 6 HB2 0.01 0.01 0.06 -0.04 3.95 3.98 1x3hA14 SER 6 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 1x3hA14 GLY 7 H 0.01 0.21 0.11 -0.55 8.43 8.21 1x3hA14 GLY 7 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1x3hA14 GLY 7 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 1x3hA14 LYS 8 H 0.02 0.25 0.14 -0.55 8.42 8.28 1x3hA14 LYS 8 HA 0.03 0.13 0.73 -0.75 4.32 4.46 1x3hA14 LYS 8 HB2 0.02 -0.02 0.04 -0.04 1.87 1.87 1x3hA14 LYS 8 HB3 0.03 0.00 -0.02 -0.04 1.79 1.76 1x3hA14 LYS 8 HG2 0.01 -0.08 -0.65 -0.04 1.46 0.70 1x3hA14 LYS 8 HG3 0.01 -0.01 -0.09 -0.04 1.46 1.33 1x3hA14 LYS 8 HD2 0.02 -0.05 0.05 -0.04 1.69 1.68 1x3hA14 LYS 8 HD3 0.02 0.23 0.19 -0.04 1.68 2.08 1x3hA14 LYS 8 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1x3hA14 LYS 8 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1x3hA14 ASP 9 H 0.06 0.24 0.07 -0.55 8.40 8.22 1x3hA14 ASP 9 HA 0.06 0.06 0.60 -0.75 4.63 4.61 1x3hA14 ASP 9 HB2 0.01 0.06 -0.02 -0.04 2.71 2.72 1x3hA14 ASP 9 HB3 0.03 0.10 0.03 -0.04 2.70 2.82 1x3hA14 PHE 10 H 0.14 0.16 0.10 -0.55 8.34 8.18 1x3hA14 PHE 10 HA -0.02 0.22 0.92 -0.75 4.62 4.99 1x3hA14 PHE 10 HB2 -0.02 -0.03 -0.05 -0.04 3.15 3.02 1x3hA14 PHE 10 HB3 -0.03 0.07 -0.06 -0.04 3.06 3.01 1x3hA14 PHE 10 HD2 -0.02 0.09 0.02 -0.04 7.28 7.32 1x3hA14 PHE 10 HE2 -0.02 0.03 0.04 -0.04 7.38 7.39 1x3hA14 PHE 10 HZ -0.01 0.02 0.03 -0.04 7.32 7.31 1x3hA14 LEU 11 H -1.40 0.11 0.11 -0.55 8.37 6.64 1x3hA14 LEU 11 HA -0.25 0.04 0.36 -0.75 4.35 3.75 1x3hA14 LEU 11 HB2 -0.58 -0.00 0.16 -0.04 1.64 1.17 1x3hA14 LEU 11 HB3 -0.19 -0.01 0.19 -0.04 1.64 1.59 1x3hA14 LEU 11 HG -0.15 0.03 -0.20 -0.04 1.64 1.29 1x3hA14 LEU 11 HD13 -0.18 0.01 -0.01 -0.04 0.93 0.71 1x3hA14 LEU 11 HD23 -0.08 -0.00 -0.02 -0.04 0.89 0.75 1x3hA14 ALA 12 H -0.14 0.18 0.32 -0.55 8.40 8.21 1x3hA14 ALA 12 HA -0.18 0.14 0.98 -0.75 4.34 4.53 1x3hA14 ALA 12 HB3 -0.14 0.02 0.07 -0.04 1.41 1.33 1x3hA14 MET 13 H -0.40 0.28 0.17 -0.55 8.47 7.97 1x3hA14 MET 13 HA -0.38 0.13 0.75 -0.75 4.52 4.27 1x3hA14 MET 13 HB2 -0.15 0.02 -0.01 -0.04 2.15 1.96 1x3hA14 MET 13 HB3 -0.17 0.05 -0.23 -0.04 2.03 1.63 1x3hA14 MET 13 HG2 -0.17 -0.03 -0.02 -0.04 2.63 2.37 1x3hA14 MET 13 HG3 -0.12 0.03 -0.25 -0.04 2.56 2.17 1x3hA14 MET 13 HE3 -0.05 0.00 -0.08 -0.04 2.10 1.92 1x3hA14 PHE 14 H -0.12 0.06 0.19 -0.55 8.34 7.92 1x3hA14 PHE 14 HA -0.03 0.21 0.92 -0.75 4.62 4.97 1x3hA14 PHE 14 HB2 -0.03 -0.01 0.05 -0.04 3.15 3.12 1x3hA14 PHE 14 HB3 -0.03 0.01 0.05 -0.04 3.06 3.05 1x3hA14 PHE 14 HD2 -0.02 0.02 -0.01 -0.04 7.28 7.23 1x3hA14 PHE 14 HE2 -0.01 0.00 -0.05 -0.04 7.38 7.28 1x3hA14 PHE 14 HZ -0.00 -0.01 -0.06 -0.04 7.32 7.21 1x3hA14 SER 15 H 0.05 0.00 0.22 -0.55 8.46 8.19 1x3hA14 SER 15 HA -0.02 0.22 0.88 -0.75 4.49 4.82 1x3hA14 SER 15 HB2 -0.02 -0.02 0.03 -0.04 3.95 3.90 1x3hA14 SER 15 HB3 -0.06 0.09 0.11 -0.04 3.93 4.02 1x3hA14 PRO 16 HA -0.13 0.08 0.43 -0.51 4.44 4.32 1x3hA14 PRO 16 HB2 -0.19 -0.03 0.01 -0.04 2.28 2.03 1x3hA14 PRO 16 HB3 -0.12 0.05 0.10 -0.04 2.02 2.01 1x3hA14 PRO 16 HG2 -0.24 0.07 0.05 -0.04 2.03 1.87 1x3hA14 PRO 16 HG3 -0.15 0.05 0.05 -0.04 2.03 1.94 1x3hA14 PRO 16 HD2 -0.12 0.12 0.24 -0.04 3.68 3.88 1x3hA14 PRO 16 HD3 -0.08 0.16 0.17 -0.04 3.65 3.86 1x3hA14 LYS 17 H -0.20 0.22 0.17 -0.55 8.42 8.05 1x3hA14 LYS 17 HA -0.20 0.11 0.79 -0.75 4.32 4.27 1x3hA14 LYS 17 HB2 -0.16 0.00 -0.17 -0.04 1.87 1.50 1x3hA14 LYS 17 HB3 -0.13 -0.07 -0.58 -0.04 1.79 0.97 1x3hA14 LYS 17 HG2 -0.09 0.08 -0.52 -0.04 1.46 0.88 1x3hA14 LYS 17 HG3 -0.11 -0.03 -0.47 -0.04 1.46 0.81 1x3hA14 LYS 17 HD2 -0.07 -0.02 -0.10 -0.04 1.69 1.46 1x3hA14 LYS 17 HD3 -0.08 0.02 -0.20 -0.04 1.68 1.38 1x3hA14 LYS 17 HE2 -0.05 0.02 -0.21 -0.04 2.99 2.71 1x3hA14 LYS 17 HE3 -0.04 -0.06 -0.10 -0.04 2.99 2.74 1x3hA14 CYS 18 H -0.32 0.54 0.20 -0.55 8.50 8.37 1x3hA14 CYS 18 HA -0.46 0.13 0.22 -0.75 4.58 3.72 1x3hA14 CYS 18 HB2 -0.87 0.08 -0.01 -0.04 2.97 2.12 1x3hA14 CYS 18 HB3 -0.32 -0.05 0.18 -0.04 2.97 2.74 1x3hA14 GLY 19 H -1.15 0.21 0.33 -0.55 8.43 7.27 1x3hA14 GLY 19 HA2 -0.57 0.19 0.56 -0.51 4.01 3.69 1x3hA14 GLY 19 HA3 -1.93 0.07 0.46 -0.51 4.01 2.10 1x3hA14 GLY 20 H -0.11 0.06 -0.86 -0.55 8.43 6.97 1x3hA14 GLY 20 HA2 0.13 0.27 0.73 -0.51 4.01 4.63 1x3hA14 GLY 20 HA3 0.20 -0.02 0.23 -0.51 4.01 3.92 1x3hA14 CYS 21 H 0.07 -0.04 0.09 -0.55 8.50 8.07 1x3hA14 CYS 21 HA 0.05 0.27 0.72 -0.75 4.58 4.86 1x3hA14 CYS 21 HB2 0.13 -0.07 -0.01 -0.04 2.97 2.98 1x3hA14 CYS 21 HB3 0.07 0.09 0.09 -0.04 2.97 3.18 1x3hA14 ASN 22 H -0.06 -0.02 -0.09 -0.55 8.53 7.82 1x3hA14 ASN 22 HA -0.11 0.15 0.23 -0.75 4.76 4.28 1x3hA14 ASN 22 HB2 -0.02 0.21 -0.26 -0.04 2.88 2.76 1x3hA14 ASN 22 HB3 -0.05 -0.02 0.20 -0.04 2.79 2.88 1x3hA14 ASN 22 HD21 -0.08 -0.01 -0.01 -0.04 7.03 6.89 1x3hA14 ASN 22 HD22 -0.07 -0.00 -0.04 -0.04 7.74 7.59 1x3hA14 ARG 23 H -0.05 -0.11 -0.11 -0.55 8.46 7.64 1x3hA14 ARG 23 HA -0.01 0.32 0.89 -0.75 4.34 4.79 1x3hA14 ARG 23 HB2 0.21 -0.18 -0.04 -0.04 1.90 1.85 1x3hA14 ARG 23 HB3 0.09 0.10 -0.03 -0.04 1.80 1.92 1x3hA14 ARG 23 HG2 0.03 0.17 -0.18 -0.04 1.67 1.64 1x3hA14 ARG 23 HG3 0.08 -0.07 -0.21 -0.04 1.67 1.42 1x3hA14 ARG 23 HD2 0.07 -0.07 -0.04 -0.04 3.22 3.13 1x3hA14 ARG 23 HD3 0.05 0.03 -0.02 -0.04 3.22 3.24 1x3hA14 PRO 24 HA -0.09 0.32 0.55 -0.51 4.44 4.71 1x3hA14 PRO 24 HB2 -0.03 0.01 0.01 -0.04 2.28 2.23 1x3hA14 PRO 24 HB3 -0.03 0.06 0.07 -0.04 2.02 2.08 1x3hA14 PRO 24 HG2 0.00 -0.01 0.15 -0.04 2.03 2.13 1x3hA14 PRO 24 HG3 -0.00 0.05 0.09 -0.04 2.03 2.13 1x3hA14 PRO 24 HD2 0.01 0.06 0.21 -0.04 3.68 3.92 1x3hA14 PRO 24 HD3 -0.01 0.22 0.20 -0.04 3.65 4.01 1x3hA14 VAL 25 H -0.16 0.27 0.23 -0.55 8.24 8.03 1x3hA14 VAL 25 HA 0.04 0.08 0.66 -0.75 4.13 4.14 1x3hA14 VAL 25 HB -0.03 0.02 -0.15 -0.04 2.12 1.92 1x3hA14 VAL 25 HG13 -0.26 0.02 -0.10 -0.04 0.97 0.60 1x3hA14 VAL 25 HG23 -0.25 -0.01 -0.07 -0.04 0.95 0.57 1x3hA14 LEU 26 H 0.04 0.10 0.10 -0.55 8.37 8.06 1x3hA14 LEU 26 HA -0.15 0.23 0.88 -0.75 4.35 4.56 1x3hA14 LEU 26 HB2 0.02 -0.09 0.12 -0.04 1.64 1.65 1x3hA14 LEU 26 HB3 -0.01 0.01 0.01 -0.04 1.64 1.61 1x3hA14 LEU 26 HG -0.06 0.12 -0.41 -0.04 1.64 1.25 1x3hA14 LEU 26 HD13 -0.00 -0.03 -0.12 -0.04 0.93 0.73 1x3hA14 LEU 26 HD23 -0.02 -0.00 -0.05 -0.04 0.89 0.77 1x3hA14 GLU 27 H 0.08 0.11 0.16 -0.55 8.60 8.41 1x3hA14 GLU 27 HA 0.14 0.17 0.90 -0.75 4.29 4.75 1x3hA14 GLU 27 HB2 0.06 0.03 0.02 -0.04 2.09 2.15 1x3hA14 GLU 27 HB3 0.06 0.04 0.04 -0.04 1.99 2.09 1x3hA14 GLU 27 HG2 0.05 -0.06 0.14 -0.04 2.34 2.43 1x3hA14 GLU 27 HG3 0.06 0.03 0.09 -0.04 2.34 2.47 1x3hA14 ASN 28 H 0.08 0.16 0.16 -0.55 8.53 8.39 1x3hA14 ASN 28 HA 0.01 0.05 0.34 -0.75 4.76 4.41 1x3hA14 ASN 28 HB2 0.07 0.21 0.07 -0.04 2.88 3.19 1x3hA14 ASN 28 HB3 0.05 -0.01 0.21 -0.04 2.79 3.00 1x3hA14 ASN 28 HD21 0.04 0.03 -0.30 -0.04 7.03 6.76 1x3hA14 ASN 28 HD22 0.03 0.02 -0.06 -0.04 7.74 7.69 1x3hA14 TYR 29 H -0.00 0.12 -0.07 -0.55 8.29 7.79 1x3hA14 TYR 29 HA 0.05 0.21 0.97 -0.75 4.56 5.03 1x3hA14 TYR 29 HB2 -0.04 0.04 0.02 -0.04 3.06 3.04 1x3hA14 TYR 29 HB3 0.01 -0.09 -0.40 -0.04 2.98 2.46 1x3hA14 TYR 29 HD2 -0.02 0.12 -0.26 -0.04 7.15 6.95 1x3hA14 TYR 29 HE2 -0.02 0.00 -0.08 -0.04 6.85 6.71 1x3hA14 LEU 30 H 0.10 0.39 0.17 -0.55 8.37 8.48 1x3hA14 LEU 30 HA -0.18 0.24 0.80 -0.75 4.35 4.45 1x3hA14 LEU 30 HB2 -0.27 -0.09 -0.14 -0.04 1.64 1.10 1x3hA14 LEU 30 HB3 -0.23 0.02 -0.00 -0.04 1.64 1.38 1x3hA14 LEU 30 HG -0.04 0.06 -0.33 -0.04 1.64 1.28 1x3hA14 LEU 30 HD13 0.08 0.05 -0.62 -0.04 0.93 0.40 1x3hA14 LEU 30 HD23 -0.07 0.02 -0.14 -0.04 0.89 0.66 1x3hA14 SER 31 H -0.11 0.18 0.04 -0.55 8.46 8.03 1x3hA14 SER 31 HA 0.09 0.36 1.03 -0.75 4.49 5.22 1x3hA14 SER 31 HB2 -0.01 -0.04 0.07 -0.04 3.95 3.93 1x3hA14 SER 31 HB3 0.05 -0.02 0.01 -0.04 3.93 3.94 1x3hA14 ALA 32 H 0.27 0.46 0.08 -0.55 8.40 8.66 1x3hA14 ALA 32 HA 0.15 0.17 0.88 -0.75 4.34 4.78 1x3hA14 ALA 32 HB3 -0.51 0.01 -0.11 -0.04 1.41 0.76 1x3hA14 MET 33 H 0.37 0.16 0.09 -0.55 8.47 8.54 1x3hA14 MET 33 HA 0.22 0.03 0.29 -0.75 4.52 4.31 1x3hA14 MET 33 HB2 0.54 0.17 -0.14 -0.04 2.15 2.67 1x3hA14 MET 33 HB3 0.28 0.04 0.12 -0.04 2.03 2.43 1x3hA14 MET 33 HG2 0.32 -0.03 -0.05 -0.04 2.63 2.83 1x3hA14 MET 33 HG3 0.36 -0.07 -0.28 -0.04 2.56 2.53 1x3hA14 MET 33 HE3 0.08 -0.02 -0.38 -0.04 2.10 1.74 1x3hA14 ASP 34 H 0.14 0.03 -0.33 -0.55 8.40 7.70 1x3hA14 ASP 34 HA 0.07 -0.00 0.18 -0.75 4.63 4.13 1x3hA14 ASP 34 HB2 0.07 0.21 -0.13 -0.04 2.71 2.82 1x3hA14 ASP 34 HB3 0.04 0.00 0.17 -0.04 2.70 2.87 1x3hA14 THR 35 H 0.15 0.38 -0.60 -0.55 8.28 7.66 1x3hA14 THR 35 HA -0.05 0.11 0.66 -0.75 4.39 4.35 1x3hA14 THR 35 HB -0.03 0.12 -0.21 -0.04 4.32 4.17 1x3hA14 THR 35 HG23 -0.33 0.07 -0.15 -0.04 1.22 0.76 1x3hA14 VAL 36 H -0.27 0.16 0.15 -0.55 8.24 7.72 1x3hA14 VAL 36 HA 0.03 0.35 1.04 -0.75 4.13 4.80 1x3hA14 VAL 36 HB -0.01 0.04 0.06 -0.04 2.12 2.17 1x3hA14 VAL 36 HG13 -0.07 -0.00 -0.13 -0.04 0.97 0.72 1x3hA14 VAL 36 HG23 -0.27 -0.03 -0.36 -0.04 0.95 0.25 1x3hA14 TRP 37 H 0.08 0.50 0.23 -0.55 7.97 8.22 1x3hA14 TRP 37 HA -0.14 -0.06 0.81 -0.75 4.62 4.48 1x3hA14 TRP 37 HB2 -0.60 0.00 -0.12 -0.04 3.23 2.48 1x3hA14 TRP 37 HB3 -0.08 -0.08 0.14 -0.04 3.23 3.17 1x3hA14 TRP 37 HD1 -0.40 -0.17 -0.43 -0.04 7.22 6.18 1x3hA14 TRP 37 HE1 -0.04 0.20 -0.37 -0.04 10.20 9.95 1x3hA14 TRP 37 HE3 0.16 -0.15 -0.04 -0.04 7.59 7.52 1x3hA14 TRP 37 HZ2 0.09 0.03 -0.09 -0.04 7.44 7.42 1x3hA14 TRP 37 HZ3 0.09 0.23 -0.10 -0.04 7.13 7.32 1x3hA14 TRP 37 HH2 0.07 0.15 0.07 -0.04 7.19 7.44 1x3hA14 HIS 38 H 0.40 0.10 0.23 -0.55 8.41 8.59 1x3hA14 HIS 38 HA 0.12 0.40 1.03 -0.75 4.63 5.42 1x3hA14 HIS 38 HB2 0.16 -0.07 0.22 -0.04 3.26 3.53 1x3hA14 HIS 38 HB3 0.11 -0.07 0.10 -0.04 3.20 3.29 1x3hA14 HIS 38 HD2 0.07 0.18 0.10 -0.04 6.97 7.28 1x3hA14 HIS 38 HE1 0.01 0.03 -0.07 -0.04 7.75 7.67 1x3hA14 PRO 39 HA 0.13 0.10 0.35 -0.51 4.44 4.51 1x3hA14 PRO 39 HB2 0.06 0.03 0.13 -0.04 2.28 2.46 1x3hA14 PRO 39 HB3 0.07 0.02 0.07 -0.04 2.02 2.13 1x3hA14 PRO 39 HG2 0.06 -0.03 0.04 -0.04 2.03 2.06 1x3hA14 PRO 39 HG3 0.08 0.27 0.21 -0.04 2.03 2.55 1x3hA14 PRO 39 HD2 0.25 0.00 0.31 -0.04 3.68 4.20 1x3hA14 PRO 39 HD3 0.21 0.33 0.42 -0.04 3.65 4.57 1x3hA14 GLU 40 H 0.18 -0.28 -1.02 -0.55 8.60 6.92 1x3hA14 GLU 40 HA 0.05 0.26 0.81 -0.75 4.29 4.65 1x3hA14 GLU 40 HB2 0.01 -0.06 -0.07 -0.04 2.09 1.94 1x3hA14 GLU 40 HB3 0.01 0.06 0.00 -0.04 1.99 2.02 1x3hA14 GLU 40 HG2 0.02 0.15 -0.47 -0.04 2.34 2.00 1x3hA14 GLU 40 HG3 -0.02 -0.06 -0.16 -0.04 2.34 2.06 1x3hA14 CYS 41 H 0.22 -0.21 -0.01 -0.55 8.50 7.96 1x3hA14 CYS 41 HA 0.12 0.24 0.60 -0.75 4.58 4.79 1x3hA14 CYS 41 HB2 0.36 -0.15 0.10 -0.04 2.97 3.25 1x3hA14 CYS 41 HB3 0.23 0.10 0.03 -0.04 2.97 3.29 1x3hA14 PHE 42 H 0.37 0.20 0.14 -0.55 8.34 8.50 1x3hA14 PHE 42 HA -0.11 0.01 0.32 -0.75 4.62 4.08 1x3hA14 PHE 42 HB2 0.09 -0.07 0.12 -0.04 3.15 3.25 1x3hA14 PHE 42 HB3 0.01 0.03 0.10 -0.04 3.06 3.16 1x3hA14 PHE 42 HD2 -0.64 0.03 -0.07 -0.04 7.28 6.56 1x3hA14 PHE 42 HE2 -1.43 0.01 -0.14 -0.04 7.38 5.78 1x3hA14 PHE 42 HZ -2.64 -0.05 -0.15 -0.04 7.32 4.44 1x3hA14 VAL 43 H -0.12 0.26 0.35 -0.55 8.24 8.17 1x3hA14 VAL 43 HA -0.52 0.03 0.57 -0.75 4.13 3.45 1x3hA14 VAL 43 HB -0.18 -0.13 -0.46 -0.04 2.12 1.32 1x3hA14 VAL 43 HG13 -0.10 0.01 -0.55 -0.04 0.97 0.29 1x3hA14 VAL 43 HG23 0.18 0.04 -0.08 -0.04 0.95 1.05 1x3hA14 CYS 44 H -0.40 0.36 0.07 -0.55 8.50 7.98 1x3hA14 CYS 44 HA -0.05 0.24 0.17 -0.75 4.58 4.19 1x3hA14 CYS 44 HB2 0.15 0.10 0.10 -0.04 2.97 3.27 1x3hA14 CYS 44 HB3 -0.04 -0.29 0.13 -0.04 2.97 2.73 1x3hA14 GLY 45 H -0.42 -0.02 0.35 -0.55 8.43 7.79 1x3hA14 GLY 45 HA2 -0.84 0.30 0.82 -0.51 4.01 3.78 1x3hA14 GLY 45 HA3 -0.50 0.07 0.36 -0.51 4.01 3.43 1x3hA14 ASP 46 H 0.00 -0.16 0.15 -0.55 8.40 7.84 1x3hA14 ASP 46 HA -0.15 0.29 0.69 -0.75 4.63 4.71 1x3hA14 ASP 46 HB2 -0.26 -0.20 0.23 -0.04 2.71 2.43 1x3hA14 ASP 46 HB3 -0.40 0.07 0.03 -0.04 2.70 2.35 1x3hA14 CYS 47 H 0.23 -0.09 0.12 -0.55 8.50 8.20 1x3hA14 CYS 47 HA 0.16 0.22 0.48 -0.75 4.58 4.69 1x3hA14 CYS 47 HB2 0.07 0.10 0.02 -0.04 2.97 3.12 1x3hA14 CYS 47 HB3 0.15 0.01 0.10 -0.04 2.97 3.18 1x3hA14 PHE 48 H -0.14 -0.22 -0.46 -0.55 8.34 6.96 1x3hA14 PHE 48 HA -0.07 0.37 0.02 -0.75 4.62 4.20 1x3hA14 PHE 48 HB2 -0.00 0.21 -0.34 -0.04 3.15 2.97 1x3hA14 PHE 48 HB3 -0.04 -0.03 0.14 -0.04 3.06 3.10 1x3hA14 PHE 48 HD2 -0.01 0.03 -0.16 -0.04 7.28 7.09 1x3hA14 PHE 48 HE2 0.00 -0.05 0.04 -0.04 7.38 7.33 1x3hA14 PHE 48 HZ 0.01 -0.08 0.07 -0.04 7.32 7.28 1x3hA14 THR 49 H -0.08 -0.19 -0.11 -0.55 8.28 7.35 1x3hA14 THR 49 HA -0.09 0.25 0.67 -0.75 4.39 4.47 1x3hA14 THR 49 HB -0.05 0.01 -0.05 -0.04 4.32 4.19 1x3hA14 THR 49 HG23 -0.17 -0.05 -0.09 -0.04 1.22 0.86 1x3hA14 SER 50 H -0.18 0.14 0.14 -0.55 8.46 8.01 1x3hA14 SER 50 HA -0.46 0.23 0.60 -0.75 4.49 4.10 1x3hA14 SER 50 HB2 -0.10 0.10 0.02 -0.04 3.95 3.92 1x3hA14 SER 50 HB3 -0.10 -0.07 0.06 -0.04 3.93 3.78 1x3hA14 PHE 51 H -0.26 0.33 0.10 -0.55 8.34 7.95 1x3hA14 PHE 51 HA -0.00 0.08 0.79 -0.75 4.62 4.73 1x3hA14 PHE 51 HB2 0.00 0.03 0.01 -0.04 3.15 3.16 1x3hA14 PHE 51 HB3 0.00 -0.01 -0.18 -0.04 3.06 2.83 1x3hA14 PHE 51 HD2 -0.21 0.05 -0.13 -0.04 7.28 6.95 1x3hA14 PHE 51 HE2 -0.37 -0.11 -0.32 -0.04 7.38 6.54 1x3hA14 PHE 51 HZ -0.20 -0.15 -0.43 -0.04 7.32 6.50 1x3hA14 SER 52 H 0.10 0.07 0.12 -0.55 8.46 8.20 1x3hA14 SER 52 HA 0.08 0.24 0.87 -0.75 4.49 4.92 1x3hA14 SER 52 HB2 0.03 0.01 -0.06 -0.04 3.95 3.89 1x3hA14 SER 52 HB3 0.03 0.06 -0.08 -0.04 3.93 3.91 1x3hA14 THR 53 H 0.07 0.01 0.16 -0.55 8.28 7.97 1x3hA14 THR 53 HA 0.04 0.23 0.95 -0.75 4.39 4.85 1x3hA14 THR 53 HB 0.03 0.04 -0.03 -0.04 4.32 4.33 1x3hA14 THR 53 HG23 0.04 -0.02 0.08 -0.04 1.22 1.29 1x3hA14 GLY 54 H 0.02 0.23 0.09 -0.55 8.43 8.23 1x3hA14 GLY 54 HA2 0.01 0.03 0.33 -0.51 4.01 3.88 1x3hA14 GLY 54 HA3 0.03 0.13 0.94 -0.51 4.01 4.60 1x3hA14 SER 55 H -0.04 0.28 0.15 -0.55 8.46 8.30 1x3hA14 SER 55 HA -0.07 0.08 0.33 -0.75 4.49 4.08 1x3hA14 SER 55 HB2 -0.16 0.15 -0.31 -0.04 3.95 3.59 1x3hA14 SER 55 HB3 -0.47 -0.02 -0.15 -0.04 3.93 3.25 1x3hA14 PHE 56 H -0.13 0.18 0.11 -0.55 8.34 7.95 1x3hA14 PHE 56 HA -0.72 0.17 0.92 -0.75 4.62 4.23 1x3hA14 PHE 56 HB2 -1.22 0.06 0.01 -0.04 3.15 1.95 1x3hA14 PHE 56 HB3 -0.63 -0.00 -0.06 -0.04 3.06 2.34 1x3hA14 PHE 56 HD2 -0.30 0.02 -0.14 -0.04 7.28 6.82 1x3hA14 PHE 56 HE2 -0.07 0.03 -0.11 -0.04 7.38 7.19 1x3hA14 PHE 56 HZ 0.01 -0.21 0.00 -0.04 7.32 7.08 1x3hA14 PHE 57 H -0.33 0.32 0.15 -0.55 8.34 7.92 1x3hA14 PHE 57 HA -0.75 0.17 0.93 -0.75 4.62 4.21 1x3hA14 PHE 57 HB2 -1.01 -0.05 -0.05 -0.04 3.15 2.00 1x3hA14 PHE 57 HB3 -1.96 0.11 -0.09 -0.04 3.06 1.07 1x3hA14 PHE 57 HD2 -0.53 -0.02 -0.11 -0.04 7.28 6.57 1x3hA14 PHE 57 HE2 -0.15 -0.01 -0.06 -0.04 7.38 7.11 1x3hA14 PHE 57 HZ -0.09 0.01 -0.08 -0.04 7.32 7.12 1x3hA14 GLU 58 H -0.34 0.17 0.11 -0.55 8.60 8.00 1x3hA14 GLU 58 HA 0.12 0.13 0.56 -0.75 4.29 4.35 1x3hA14 GLU 58 HB2 0.07 -0.02 0.01 -0.04 2.09 2.10 1x3hA14 GLU 58 HB3 -0.01 0.04 0.12 -0.04 1.99 2.09 1x3hA14 GLU 58 HG2 0.17 -0.08 -0.10 -0.04 2.34 2.29 1x3hA14 GLU 58 HG3 0.16 0.03 -0.05 -0.04 2.34 2.44 1x3hA14 LEU 59 H 0.25 0.40 0.13 -0.55 8.37 8.61 1x3hA14 LEU 59 HA 0.17 0.12 0.79 -0.75 4.35 4.68 1x3hA14 LEU 59 HB2 0.35 -0.01 -0.26 -0.04 1.64 1.67 1x3hA14 LEU 59 HB3 0.27 0.03 0.10 -0.04 1.64 2.00 1x3hA14 LEU 59 HG 0.02 0.01 -0.09 -0.04 1.64 1.54 1x3hA14 LEU 59 HD13 0.01 0.01 -0.04 -0.04 0.93 0.86 1x3hA14 LEU 59 HD23 -0.26 0.00 -0.11 -0.04 0.89 0.48 1x3hA14 ASP 60 H 0.11 0.18 0.06 -0.55 8.40 8.20 1x3hA14 ASP 60 HA 0.09 0.04 0.30 -0.75 4.63 4.31 1x3hA14 ASP 60 HB2 0.07 -0.01 -0.11 -0.04 2.71 2.62 1x3hA14 ASP 60 HB3 0.15 0.22 0.07 -0.04 2.70 3.09 1x3hA14 GLY 61 H 0.14 -0.02 -0.20 -0.55 8.43 7.80 1x3hA14 GLY 61 HA2 0.18 -0.05 0.21 -0.51 4.01 3.84 1x3hA14 GLY 61 HA3 0.14 0.12 0.37 -0.51 4.01 4.13 1x3hA14 ARG 62 H 0.18 -0.08 -0.42 -0.55 8.46 7.59 1x3hA14 ARG 62 HA 0.00 0.21 0.73 -0.75 4.34 4.54 1x3hA14 ARG 62 HB2 0.32 0.21 -0.04 -0.04 1.90 2.35 1x3hA14 ARG 62 HB3 -0.36 -0.06 -0.08 -0.04 1.80 1.26 1x3hA14 ARG 62 HG2 0.11 0.23 -0.24 -0.04 1.67 1.74 1x3hA14 ARG 62 HG3 0.14 -0.05 -0.05 -0.04 1.67 1.67 1x3hA14 ARG 62 HD2 -0.08 -0.07 0.04 -0.04 3.22 3.07 1x3hA14 ARG 62 HD3 -0.03 0.02 0.14 -0.04 3.22 3.31 1x3hA14 PRO 63 HA -0.17 0.01 0.40 -0.51 4.44 4.17 1x3hA14 PRO 63 HB2 -0.58 0.01 -0.28 -0.04 2.28 1.40 1x3hA14 PRO 63 HB3 -0.96 -0.05 -0.05 -0.04 2.02 0.92 1x3hA14 PRO 63 HG2 -0.41 0.26 0.09 -0.04 2.03 1.94 1x3hA14 PRO 63 HG3 -0.69 -0.02 0.03 -0.04 2.03 1.31 1x3hA14 PRO 63 HD2 -0.24 0.18 0.21 -0.04 3.68 3.79 1x3hA14 PRO 63 HD3 -0.29 0.13 0.06 -0.04 3.65 3.51 1x3hA14 PHE 64 H 0.01 0.38 0.30 -0.55 8.34 8.48 1x3hA14 PHE 64 HA 0.10 -0.09 0.94 -0.75 4.62 4.82 1x3hA14 PHE 64 HB2 0.12 0.18 0.06 -0.04 3.15 3.48 1x3hA14 PHE 64 HB3 0.15 -0.19 0.19 -0.04 3.06 3.17 1x3hA14 PHE 64 HD2 0.03 -0.09 0.09 -0.04 7.28 7.27 1x3hA14 PHE 64 HE2 -0.05 0.11 -0.00 -0.04 7.38 7.39 1x3hA14 PHE 64 HZ -0.03 0.08 -0.04 -0.04 7.32 7.29 1x3hA14 CYS 65 H 0.42 0.01 0.26 -0.55 8.50 8.63 1x3hA14 CYS 65 HA 0.36 0.31 0.89 -0.75 4.58 5.39 1x3hA14 CYS 65 HB2 0.23 0.07 0.17 -0.04 2.97 3.40 1x3hA14 CYS 65 HB3 0.30 0.05 0.10 -0.04 2.97 3.38 1x3hA14 GLU 66 H 0.23 0.24 0.19 -0.55 8.60 8.72 1x3hA14 GLU 66 HA -0.12 0.12 0.34 -0.75 4.29 3.88 1x3hA14 GLU 66 HB2 0.27 0.07 0.17 -0.04 2.09 2.56 1x3hA14 GLU 66 HB3 0.14 -0.03 0.11 -0.04 1.99 2.18 1x3hA14 GLU 66 HG2 0.24 0.02 -0.11 -0.04 2.34 2.46 1x3hA14 GLU 66 HG3 -0.19 0.02 0.03 -0.04 2.34 2.17 1x3hA14 LEU 67 H 0.08 0.04 -0.14 -0.55 8.37 7.81 1x3hA14 LEU 67 HA 0.05 0.14 0.36 -0.75 4.35 4.14 1x3hA14 LEU 67 HB2 -0.04 0.06 0.12 -0.04 1.64 1.74 1x3hA14 LEU 67 HB3 -0.15 -0.20 0.14 -0.04 1.64 1.38 1x3hA14 LEU 67 HG -0.20 0.04 0.01 -0.04 1.64 1.44 1x3hA14 LEU 67 HD13 -0.35 -0.02 -0.28 -0.04 0.93 0.23 1x3hA14 LEU 67 HD23 -0.07 0.02 0.02 -0.04 0.89 0.82 1x3hA14 HIS 68 H -0.03 -0.02 -0.06 -0.55 8.41 7.76 1x3hA14 HIS 68 HA 0.04 0.12 0.46 -0.75 4.63 4.49 1x3hA14 HIS 68 HB2 0.11 -0.18 0.22 -0.04 3.26 3.37 1x3hA14 HIS 68 HB3 -0.05 0.10 0.03 -0.04 3.20 3.24 1x3hA14 HIS 68 HD2 0.01 0.08 0.03 -0.04 6.97 7.04 1x3hA14 HIS 68 HE1 0.03 0.07 -0.04 -0.04 7.75 7.77 1x3hA14 TYR 69 H 0.23 0.40 -0.02 -0.55 8.29 8.35 1x3hA14 TYR 69 HA -0.14 -0.01 0.25 -0.75 4.56 3.90 1x3hA14 TYR 69 HB2 0.02 -0.09 -0.13 -0.04 3.06 2.82 1x3hA14 TYR 69 HB3 -0.29 0.01 0.03 -0.04 2.98 2.69 1x3hA14 TYR 69 HD2 -0.70 0.01 -0.16 -0.04 7.15 6.25 1x3hA14 TYR 69 HE2 -0.45 0.07 -0.12 -0.04 6.85 6.31 1x3hA14 HIS 70 H -0.05 0.47 -0.45 -0.55 8.41 7.84 1x3hA14 HIS 70 HA -0.39 0.01 0.43 -0.75 4.63 3.92 1x3hA14 HIS 70 HB2 -0.04 0.22 0.21 -0.04 3.26 3.62 1x3hA14 HIS 70 HB3 -0.07 -0.04 0.01 -0.04 3.20 3.05 1x3hA14 HIS 70 HD2 -0.03 -0.03 -0.06 -0.04 6.97 6.79 1x3hA14 HIS 70 HE1 -0.09 -0.01 -0.02 -0.04 7.75 7.59 1x3hA14 HIS 71 H 0.15 0.35 0.09 -0.55 8.41 8.45 1x3hA14 HIS 71 HA -0.04 -0.03 0.44 -0.75 4.63 4.25 1x3hA14 HIS 71 HB2 0.03 0.02 0.22 -0.04 3.26 3.50 1x3hA14 HIS 71 HB3 0.02 -0.06 0.17 -0.04 3.20 3.28 1x3hA14 HIS 71 HD2 0.01 -0.07 0.03 -0.04 6.97 6.90 1x3hA14 HIS 71 HE1 -0.01 -0.04 0.02 -0.04 7.75 7.68 1x3hA14 ARG 72 H -0.01 0.52 -0.07 -0.55 8.46 8.35 1x3hA14 ARG 72 HA -0.16 -0.03 0.12 -0.75 4.34 3.51 1x3hA14 ARG 72 HB2 -0.26 0.08 -0.08 -0.04 1.90 1.60 1x3hA14 ARG 72 HB3 -0.25 0.02 -0.14 -0.04 1.80 1.39 1x3hA14 ARG 72 HG2 -0.24 0.01 0.00 -0.04 1.67 1.40 1x3hA14 ARG 72 HG3 -0.25 -0.10 -0.09 -0.04 1.67 1.18 1x3hA14 ARG 72 HD2 -1.00 -0.12 -0.05 -0.04 3.22 2.01 1x3hA14 ARG 72 HD3 -0.88 0.01 -0.10 -0.04 3.22 2.21 1x3hA14 ARG 73 H -0.24 0.32 -0.59 -0.55 8.46 7.40 1x3hA14 ARG 73 HA -0.17 -0.03 0.38 -0.75 4.34 3.77 1x3hA14 ARG 73 HB2 -0.26 0.22 0.19 -0.04 1.90 2.01 1x3hA14 ARG 73 HB3 -0.18 -0.08 0.01 -0.04 1.80 1.50 1x3hA14 ARG 73 HG2 -0.25 -0.08 0.02 -0.04 1.67 1.32 1x3hA14 ARG 73 HG3 -0.53 0.14 0.05 -0.04 1.67 1.30 1x3hA14 ARG 73 HD2 -1.16 -0.01 -0.07 -0.04 3.22 1.94 1x3hA14 ARG 73 HD3 -0.31 -0.03 0.00 -0.04 3.22 2.84 1x3hA14 GLY 74 H -0.15 0.41 -0.00 -0.55 8.43 8.14 1x3hA14 GLY 74 HA2 -0.11 0.01 0.60 -0.51 4.01 4.01 1x3hA14 GLY 74 HA3 -0.12 -0.09 0.37 -0.51 4.01 3.66 1x3hA14 SER 75 H -0.37 0.44 0.11 -0.55 8.46 8.09 1x3hA14 SER 75 HA -0.18 0.13 0.79 -0.75 4.49 4.48 1x3hA14 SER 75 HB2 -0.18 -0.00 -0.14 -0.04 3.95 3.58 1x3hA14 SER 75 HB3 -0.49 -0.08 0.11 -0.04 3.93 3.42 1x3hA14 GLY 76 H -0.15 0.19 -0.02 -0.55 8.43 7.90 1x3hA14 GLY 76 HA2 -0.12 0.11 0.80 -0.51 4.01 4.30 1x3hA14 GLY 76 HA3 -0.13 0.08 0.27 -0.51 4.01 3.72 1x3hA14 PRO 77 HA -0.03 0.01 0.41 -0.51 4.44 4.32 1x3hA14 PRO 77 HB2 -0.02 -0.03 -0.20 -0.04 2.28 1.99 1x3hA14 PRO 77 HB3 -0.02 0.04 0.03 -0.04 2.02 2.02 1x3hA14 PRO 77 HG2 -0.05 0.06 0.05 -0.04 2.03 2.05 1x3hA14 PRO 77 HG3 -0.06 0.03 0.03 -0.04 2.03 2.00 1x3hA14 PRO 77 HD2 -0.10 0.13 0.16 -0.04 3.68 3.83 1x3hA14 PRO 77 HD3 -0.07 0.09 0.14 -0.04 3.65 3.77 1x3hA14 SER 78 H -0.02 0.09 0.15 -0.55 8.46 8.13 1x3hA14 SER 78 HA -0.03 0.19 0.62 -0.75 4.49 4.52 1x3hA14 SER 78 HB2 -0.02 -0.05 0.19 -0.04 3.95 4.03 1x3hA14 SER 78 HB3 -0.02 0.01 -0.00 -0.04 3.93 3.88 1x3hA14 SER 79 H -0.01 0.08 0.07 -0.55 8.46 8.05 1x3hA14 SER 79 HA -0.00 0.17 0.79 -0.75 4.49 4.69 1x3hA14 SER 79 HB2 -0.00 0.01 0.05 -0.04 3.95 3.97 1x3hA14 SER 79 HB3 -0.00 -0.01 0.18 -0.04 3.93 4.06 1x3hA14 GLY 80 H 0.00 0.26 -0.00 -0.55 8.43 8.14 1x3hA14 GLY 80 HA2 0.01 0.08 0.12 -0.51 4.01 3.71 1x3hA14 GLY 80 HA3 0.01 0.05 0.11 -0.51 4.01 3.67