============================================================================= 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 -17.200 2.413 -22.087 -99.200 -91.000 PHE 14 1.000 -17.521 -6.232 -7.535 -99.200 -91.000 TYR 29 0.840 -6.347 -12.749 -7.610 -99.200 -91.000 TRP 37 1.040 0.097 -6.021 -10.809 -99.200 -91.000 TRP6 37 1.020 0.765 -4.424 -12.412 -99.200 -91.000 HIS 38 0.900 -4.512 -10.836 -16.523 -99.200 -91.000 PHE 42 1.000 4.040 -8.331 -11.155 -99.200 -91.000 PHE 48 1.000 8.802 -4.849 -21.702 -99.200 -91.000 PHE 51 1.000 9.203 -9.471 -12.716 -99.200 -91.000 PHE 56 1.000 6.569 -7.124 -7.650 -99.200 -91.000 PHE 57 1.000 14.094 -7.376 -5.745 -99.200 -91.000 PHE 64 1.000 11.104 -0.999 -14.186 -99.200 -91.000 HIS 68 0.900 16.861 -3.816 -17.342 -99.200 -91.000 TYR 69 0.840 15.560 -2.381 -6.937 -99.200 -91.000 HIS 70 0.900 20.477 -4.026 -7.037 -99.200 -91.000 HIS 71 0.900 21.810 0.671 -15.656 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA15 GLY 1 HA2 -0.00 -0.06 0.21 -0.51 4.01 3.65 1x3hA15 GLY 1 HA3 -0.00 -0.04 0.13 -0.51 4.01 3.59 1x3hA15 SER 2 H -0.00 0.20 0.14 -0.55 8.46 8.25 1x3hA15 SER 2 HA -0.00 0.10 0.58 -0.75 4.49 4.41 1x3hA15 SER 2 HB2 -0.00 -0.05 -0.07 -0.04 3.95 3.78 1x3hA15 SER 2 HB3 -0.00 -0.03 0.02 -0.04 3.93 3.88 1x3hA15 SER 3 H -0.00 0.29 0.20 -0.55 8.46 8.40 1x3hA15 SER 3 HA -0.00 0.10 0.54 -0.75 4.49 4.38 1x3hA15 SER 3 HB2 -0.00 -0.04 -0.16 -0.04 3.95 3.71 1x3hA15 SER 3 HB3 -0.00 -0.01 0.01 -0.04 3.93 3.88 1x3hA15 GLY 4 H -0.01 0.26 0.19 -0.55 8.43 8.33 1x3hA15 GLY 4 HA2 -0.01 0.07 0.48 -0.51 4.01 4.04 1x3hA15 GLY 4 HA3 -0.01 0.08 0.34 -0.51 4.01 3.91 1x3hA15 SER 5 H -0.01 0.28 0.22 -0.55 8.46 8.41 1x3hA15 SER 5 HA -0.01 0.14 0.58 -0.75 4.49 4.45 1x3hA15 SER 5 HB2 -0.01 -0.02 -0.07 -0.04 3.95 3.81 1x3hA15 SER 5 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1x3hA15 SER 6 H -0.02 0.22 0.07 -0.55 8.46 8.20 1x3hA15 SER 6 HA -0.02 0.02 0.50 -0.75 4.49 4.24 1x3hA15 SER 6 HB2 -0.03 0.09 -0.32 -0.04 3.95 3.65 1x3hA15 SER 6 HB3 -0.04 0.01 0.02 -0.04 3.93 3.88 1x3hA15 GLY 7 H -0.02 0.14 -0.00 -0.55 8.43 8.01 1x3hA15 GLY 7 HA2 -0.03 0.05 0.41 -0.51 4.01 3.94 1x3hA15 GLY 7 HA3 -0.01 0.10 0.47 -0.51 4.01 4.05 1x3hA15 LYS 8 H -0.00 0.32 0.15 -0.55 8.42 8.34 1x3hA15 LYS 8 HA 0.03 0.15 0.56 -0.75 4.32 4.30 1x3hA15 LYS 8 HB2 0.04 -0.08 0.17 -0.04 1.87 1.96 1x3hA15 LYS 8 HB3 0.02 0.10 -0.20 -0.04 1.79 1.67 1x3hA15 LYS 8 HG2 0.12 -0.02 -0.37 -0.04 1.46 1.16 1x3hA15 LYS 8 HG3 0.08 0.03 -0.06 -0.04 1.46 1.47 1x3hA15 LYS 8 HD2 -0.00 -0.02 -0.15 -0.04 1.69 1.48 1x3hA15 LYS 8 HD3 -0.02 -0.05 -0.03 -0.04 1.68 1.53 1x3hA15 LYS 8 HE2 -0.17 0.03 -0.05 -0.04 2.99 2.76 1x3hA15 LYS 8 HE3 0.01 0.02 -0.08 -0.04 2.99 2.91 1x3hA15 ASP 9 H 0.05 0.13 0.15 -0.55 8.40 8.18 1x3hA15 ASP 9 HA 0.06 0.14 0.40 -0.75 4.63 4.47 1x3hA15 ASP 9 HB2 0.03 -0.18 0.21 -0.04 2.71 2.73 1x3hA15 ASP 9 HB3 0.02 0.19 0.15 -0.04 2.70 3.02 1x3hA15 PHE 10 H 0.12 0.02 -0.02 -0.55 8.34 7.91 1x3hA15 PHE 10 HA -0.01 -0.00 0.27 -0.75 4.62 4.12 1x3hA15 PHE 10 HB2 -0.01 -0.07 -0.25 -0.04 3.15 2.78 1x3hA15 PHE 10 HB3 -0.01 0.30 0.21 -0.04 3.06 3.52 1x3hA15 PHE 10 HD2 -0.01 -0.01 0.04 -0.04 7.28 7.26 1x3hA15 PHE 10 HE2 -0.01 -0.00 0.00 -0.04 7.38 7.33 1x3hA15 PHE 10 HZ -0.01 -0.00 -0.00 -0.04 7.32 7.26 1x3hA15 LEU 11 H -0.04 -0.04 -0.03 -0.55 8.37 7.71 1x3hA15 LEU 11 HA -0.10 -0.02 0.27 -0.75 4.35 3.74 1x3hA15 LEU 11 HB2 -0.40 0.24 -0.13 -0.04 1.64 1.31 1x3hA15 LEU 11 HB3 -0.18 0.07 0.25 -0.04 1.64 1.73 1x3hA15 LEU 11 HG -0.19 -0.12 -0.10 -0.04 1.64 1.19 1x3hA15 LEU 11 HD13 -0.22 0.01 -0.02 -0.04 0.93 0.66 1x3hA15 LEU 11 HD23 -0.10 0.00 0.03 -0.04 0.89 0.79 1x3hA15 ALA 12 H -0.02 -0.06 -0.36 -0.55 8.40 7.41 1x3hA15 ALA 12 HA -0.05 0.23 0.88 -0.75 4.34 4.65 1x3hA15 ALA 12 HB3 0.04 0.06 -0.05 -0.04 1.41 1.42 1x3hA15 MET 13 H -0.07 0.36 0.12 -0.55 8.47 8.33 1x3hA15 MET 13 HA -0.05 0.03 0.54 -0.75 4.52 4.28 1x3hA15 MET 13 HB2 -0.23 0.11 -0.14 -0.04 2.15 1.85 1x3hA15 MET 13 HB3 -0.41 -0.12 0.05 -0.04 2.03 1.50 1x3hA15 MET 13 HG2 -0.09 0.07 0.12 -0.04 2.63 2.68 1x3hA15 MET 13 HG3 -0.10 -0.09 -0.84 -0.04 2.56 1.49 1x3hA15 MET 13 HE3 -0.20 -0.01 0.00 -0.04 2.10 1.84 1x3hA15 PHE 14 H -0.01 0.09 0.13 -0.55 8.34 8.00 1x3hA15 PHE 14 HA -0.03 0.08 0.41 -0.75 4.62 4.33 1x3hA15 PHE 14 HB2 -0.03 0.03 0.03 -0.04 3.15 3.14 1x3hA15 PHE 14 HB3 -0.02 -0.01 0.12 -0.04 3.06 3.11 1x3hA15 PHE 14 HD2 -0.03 0.03 -0.06 -0.04 7.28 7.18 1x3hA15 PHE 14 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 1x3hA15 PHE 14 HZ -0.03 0.01 0.01 -0.04 7.32 7.28 1x3hA15 SER 15 H -1.40 -0.09 -0.13 -0.55 8.46 6.30 1x3hA15 SER 15 HA -0.11 0.03 0.34 -0.75 4.49 4.00 1x3hA15 SER 15 HB2 -0.45 -0.04 -0.05 -0.04 3.95 3.36 1x3hA15 SER 15 HB3 -0.28 0.12 0.06 -0.04 3.93 3.78 1x3hA15 PRO 16 HA -0.14 0.13 0.46 -0.51 4.44 4.38 1x3hA15 PRO 16 HB2 -0.19 -0.06 0.01 -0.04 2.28 2.01 1x3hA15 PRO 16 HB3 -0.11 0.06 0.14 -0.04 2.02 2.07 1x3hA15 PRO 16 HG2 -0.25 0.04 0.03 -0.04 2.03 1.81 1x3hA15 PRO 16 HG3 -0.11 0.03 0.04 -0.04 2.03 1.94 1x3hA15 PRO 16 HD2 -0.17 0.06 0.21 -0.04 3.68 3.74 1x3hA15 PRO 16 HD3 -0.07 0.14 0.18 -0.04 3.65 3.86 1x3hA15 LYS 17 H -0.22 0.21 0.17 -0.55 8.42 8.03 1x3hA15 LYS 17 HA -0.24 0.12 0.88 -0.75 4.32 4.33 1x3hA15 LYS 17 HB2 -0.19 -0.00 -0.16 -0.04 1.87 1.48 1x3hA15 LYS 17 HB3 -0.17 -0.09 -0.66 -0.04 1.79 0.82 1x3hA15 LYS 17 HG2 -0.17 0.00 -0.58 -0.04 1.46 0.67 1x3hA15 LYS 17 HG3 -0.16 0.01 -0.38 -0.04 1.46 0.88 1x3hA15 LYS 17 HD2 -0.12 0.01 -0.09 -0.04 1.69 1.45 1x3hA15 LYS 17 HD3 -0.12 -0.03 -0.13 -0.04 1.68 1.35 1x3hA15 LYS 17 HE2 -0.11 0.22 0.06 -0.04 2.99 3.12 1x3hA15 LYS 17 HE3 -0.12 -0.25 -0.30 -0.04 2.99 2.29 1x3hA15 CYS 18 H -0.35 0.50 0.20 -0.55 8.50 8.31 1x3hA15 CYS 18 HA -0.48 0.12 0.19 -0.75 4.58 3.65 1x3hA15 CYS 18 HB2 -0.92 0.07 -0.02 -0.04 2.97 2.07 1x3hA15 CYS 18 HB3 -0.37 -0.05 0.19 -0.04 2.97 2.70 1x3hA15 GLY 19 H -1.17 0.21 0.35 -0.55 8.43 7.28 1x3hA15 GLY 19 HA2 -0.61 0.20 0.57 -0.51 4.01 3.66 1x3hA15 GLY 19 HA3 -2.06 0.07 0.48 -0.51 4.01 1.99 1x3hA15 GLY 20 H -0.15 0.07 -0.81 -0.55 8.43 7.00 1x3hA15 GLY 20 HA2 0.09 0.26 0.71 -0.51 4.01 4.56 1x3hA15 GLY 20 HA3 0.16 -0.03 0.23 -0.51 4.01 3.86 1x3hA15 CYS 21 H 0.03 -0.07 0.09 -0.55 8.50 8.00 1x3hA15 CYS 21 HA 0.01 0.28 0.79 -0.75 4.58 4.92 1x3hA15 CYS 21 HB2 0.10 -0.08 -0.00 -0.04 2.97 2.95 1x3hA15 CYS 21 HB3 0.04 0.09 0.09 -0.04 2.97 3.14 1x3hA15 ASN 22 H -0.09 -0.00 0.01 -0.55 8.53 7.89 1x3hA15 ASN 22 HA -0.14 0.15 0.24 -0.75 4.76 4.26 1x3hA15 ASN 22 HB2 -0.06 0.16 -0.38 -0.04 2.88 2.56 1x3hA15 ASN 22 HB3 -0.09 0.03 0.25 -0.04 2.79 2.94 1x3hA15 ASN 22 HD21 -0.06 0.02 -0.05 -0.04 7.03 6.90 1x3hA15 ASN 22 HD22 -0.05 -0.01 -0.05 -0.04 7.74 7.59 1x3hA15 ARG 23 H -0.09 -0.14 -0.11 -0.55 8.46 7.58 1x3hA15 ARG 23 HA -0.06 0.33 0.82 -0.75 4.34 4.68 1x3hA15 ARG 23 HB2 0.17 -0.19 -0.03 -0.04 1.90 1.82 1x3hA15 ARG 23 HB3 0.06 0.08 -0.10 -0.04 1.80 1.80 1x3hA15 ARG 23 HG2 -0.01 0.18 -0.28 -0.04 1.67 1.52 1x3hA15 ARG 23 HG3 0.04 -0.06 -0.08 -0.04 1.67 1.53 1x3hA15 ARG 23 HD2 -0.00 -0.04 -0.02 -0.04 3.22 3.11 1x3hA15 ARG 23 HD3 -0.03 0.08 0.03 -0.04 3.22 3.25 1x3hA15 PRO 24 HA -0.17 0.32 0.43 -0.51 4.44 4.51 1x3hA15 PRO 24 HB2 -0.14 -0.01 -0.01 -0.04 2.28 2.08 1x3hA15 PRO 24 HB3 -0.16 0.08 -0.03 -0.04 2.02 1.87 1x3hA15 PRO 24 HG2 -0.07 -0.02 0.11 -0.04 2.03 2.01 1x3hA15 PRO 24 HG3 -0.09 0.03 0.02 -0.04 2.03 1.95 1x3hA15 PRO 24 HD2 -0.05 0.04 0.16 -0.04 3.68 3.80 1x3hA15 PRO 24 HD3 -0.09 0.25 0.14 -0.04 3.65 3.90 1x3hA15 VAL 25 H -0.22 0.31 0.29 -0.55 8.24 8.08 1x3hA15 VAL 25 HA -0.00 0.03 0.60 -0.75 4.13 4.01 1x3hA15 VAL 25 HB -0.06 0.01 -0.11 -0.04 2.12 1.93 1x3hA15 VAL 25 HG13 -0.31 0.01 -0.09 -0.04 0.97 0.54 1x3hA15 VAL 25 HG23 -0.29 0.01 -0.06 -0.04 0.95 0.57 1x3hA15 LEU 26 H -0.00 0.02 0.19 -0.55 8.37 8.03 1x3hA15 LEU 26 HA -0.23 0.22 0.84 -0.75 4.35 4.42 1x3hA15 LEU 26 HB2 -0.02 -0.03 0.05 -0.04 1.64 1.60 1x3hA15 LEU 26 HB3 -0.02 -0.01 -0.02 -0.04 1.64 1.55 1x3hA15 LEU 26 HG -0.13 0.06 -0.60 -0.04 1.64 0.92 1x3hA15 LEU 26 HD13 -0.06 -0.00 -0.07 -0.04 0.93 0.76 1x3hA15 LEU 26 HD23 -0.11 -0.01 -0.01 -0.04 0.89 0.72 1x3hA15 GLU 27 H 0.08 0.03 0.19 -0.55 8.60 8.34 1x3hA15 GLU 27 HA 0.15 0.21 0.97 -0.75 4.29 4.86 1x3hA15 GLU 27 HB2 0.06 0.03 0.03 -0.04 2.09 2.16 1x3hA15 GLU 27 HB3 0.05 0.05 0.01 -0.04 1.99 2.06 1x3hA15 GLU 27 HG2 0.03 0.04 0.01 -0.04 2.34 2.39 1x3hA15 GLU 27 HG3 0.05 -0.10 0.14 -0.04 2.34 2.39 1x3hA15 ASN 28 H 0.08 0.16 0.14 -0.55 8.53 8.38 1x3hA15 ASN 28 HA 0.02 0.05 0.35 -0.75 4.76 4.42 1x3hA15 ASN 28 HB2 0.04 -0.05 -0.08 -0.04 2.88 2.75 1x3hA15 ASN 28 HB3 0.07 0.07 0.18 -0.04 2.79 3.07 1x3hA15 ASN 28 HD21 0.01 -0.02 0.08 -0.04 7.03 7.06 1x3hA15 ASN 28 HD22 0.01 0.02 0.02 -0.04 7.74 7.75 1x3hA15 TYR 29 H 0.01 0.10 -0.20 -0.55 8.29 7.65 1x3hA15 TYR 29 HA 0.06 0.20 0.98 -0.75 4.56 5.05 1x3hA15 TYR 29 HB2 -0.04 0.05 0.05 -0.04 3.06 3.08 1x3hA15 TYR 29 HB3 0.01 -0.08 -0.34 -0.04 2.98 2.54 1x3hA15 TYR 29 HD2 -0.02 0.06 -0.38 -0.04 7.15 6.78 1x3hA15 TYR 29 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.71 1x3hA15 LEU 30 H 0.12 0.38 0.18 -0.55 8.37 8.51 1x3hA15 LEU 30 HA -0.15 0.24 0.81 -0.75 4.35 4.50 1x3hA15 LEU 30 HB2 -0.19 -0.10 -0.14 -0.04 1.64 1.17 1x3hA15 LEU 30 HB3 -0.18 0.02 0.00 -0.04 1.64 1.45 1x3hA15 LEU 30 HG -0.02 0.06 -0.34 -0.04 1.64 1.30 1x3hA15 LEU 30 HD13 0.10 0.07 -0.59 -0.04 0.93 0.46 1x3hA15 LEU 30 HD23 -0.04 0.02 -0.13 -0.04 0.89 0.70 1x3hA15 SER 31 H -0.05 0.18 0.04 -0.55 8.46 8.08 1x3hA15 SER 31 HA 0.14 0.37 1.05 -0.75 4.49 5.30 1x3hA15 SER 31 HB2 0.02 -0.05 0.07 -0.04 3.95 3.95 1x3hA15 SER 31 HB3 0.07 -0.02 0.02 -0.04 3.93 3.97 1x3hA15 ALA 32 H 0.33 0.43 0.04 -0.55 8.40 8.66 1x3hA15 ALA 32 HA 0.19 0.16 0.88 -0.75 4.34 4.81 1x3hA15 ALA 32 HB3 -0.24 0.01 -0.10 -0.04 1.41 1.03 1x3hA15 MET 33 H 0.27 0.14 0.10 -0.55 8.47 8.43 1x3hA15 MET 33 HA 0.19 0.03 0.31 -0.75 4.52 4.29 1x3hA15 MET 33 HB2 0.49 0.14 -0.14 -0.04 2.15 2.60 1x3hA15 MET 33 HB3 0.25 0.07 0.12 -0.04 2.03 2.43 1x3hA15 MET 33 HG2 0.24 -0.02 -0.04 -0.04 2.63 2.77 1x3hA15 MET 33 HG3 0.29 -0.10 -0.21 -0.04 2.56 2.49 1x3hA15 MET 33 HE3 -0.02 -0.05 -0.31 -0.04 2.10 1.67 1x3hA15 ASP 34 H 0.13 0.03 -0.23 -0.55 8.40 7.78 1x3hA15 ASP 34 HA 0.07 -0.01 0.20 -0.75 4.63 4.14 1x3hA15 ASP 34 HB2 0.08 0.09 -0.36 -0.04 2.71 2.48 1x3hA15 ASP 34 HB3 0.05 0.02 0.20 -0.04 2.70 2.94 1x3hA15 THR 35 H 0.16 0.32 -0.75 -0.55 8.28 7.46 1x3hA15 THR 35 HA -0.03 0.11 0.71 -0.75 4.39 4.43 1x3hA15 THR 35 HB -0.02 0.12 -0.12 -0.04 4.32 4.26 1x3hA15 THR 35 HG23 -0.13 -0.03 -0.14 -0.04 1.22 0.89 1x3hA15 VAL 36 H -0.27 0.18 0.16 -0.55 8.24 7.76 1x3hA15 VAL 36 HA 0.08 0.33 1.06 -0.75 4.13 4.85 1x3hA15 VAL 36 HB 0.01 0.02 0.08 -0.04 2.12 2.19 1x3hA15 VAL 36 HG13 -0.06 0.01 -0.13 -0.04 0.97 0.75 1x3hA15 VAL 36 HG23 -0.28 -0.01 -0.43 -0.04 0.95 0.19 1x3hA15 TRP 37 H 0.11 0.48 0.24 -0.55 7.97 8.25 1x3hA15 TRP 37 HA -0.15 -0.09 0.77 -0.75 4.62 4.39 1x3hA15 TRP 37 HB2 -0.53 0.01 -0.12 -0.04 3.23 2.56 1x3hA15 TRP 37 HB3 -0.09 -0.09 0.16 -0.04 3.23 3.18 1x3hA15 TRP 37 HD1 -0.32 -0.16 -0.51 -0.04 7.22 6.18 1x3hA15 TRP 37 HE1 -0.06 0.24 -0.32 -0.04 10.20 10.01 1x3hA15 TRP 37 HE3 0.14 -0.15 -0.04 -0.04 7.59 7.51 1x3hA15 TRP 37 HZ2 0.05 0.04 -0.06 -0.04 7.44 7.44 1x3hA15 TRP 37 HZ3 0.07 0.24 0.00 -0.04 7.13 7.41 1x3hA15 TRP 37 HH2 0.04 0.10 0.09 -0.04 7.19 7.38 1x3hA15 HIS 38 H 0.37 0.10 0.24 -0.55 8.41 8.57 1x3hA15 HIS 38 HA 0.11 0.40 1.06 -0.75 4.63 5.45 1x3hA15 HIS 38 HB2 0.14 -0.07 0.21 -0.04 3.26 3.50 1x3hA15 HIS 38 HB3 0.09 -0.06 0.11 -0.04 3.20 3.29 1x3hA15 HIS 38 HD2 0.06 0.19 0.11 -0.04 6.97 7.29 1x3hA15 HIS 38 HE1 -0.02 0.02 -0.06 -0.04 7.75 7.64 1x3hA15 PRO 39 HA 0.14 0.11 0.36 -0.51 4.44 4.53 1x3hA15 PRO 39 HB2 0.06 0.02 0.12 -0.04 2.28 2.44 1x3hA15 PRO 39 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1x3hA15 PRO 39 HG2 0.06 -0.03 0.04 -0.04 2.03 2.05 1x3hA15 PRO 39 HG3 0.08 0.27 0.21 -0.04 2.03 2.55 1x3hA15 PRO 39 HD2 0.23 0.00 0.32 -0.04 3.68 4.19 1x3hA15 PRO 39 HD3 0.20 0.33 0.43 -0.04 3.65 4.57 1x3hA15 GLU 40 H 0.17 -0.27 -1.00 -0.55 8.60 6.95 1x3hA15 GLU 40 HA 0.04 0.25 0.83 -0.75 4.29 4.65 1x3hA15 GLU 40 HB2 0.01 -0.06 -0.06 -0.04 2.09 1.94 1x3hA15 GLU 40 HB3 0.00 0.05 -0.00 -0.04 1.99 2.00 1x3hA15 GLU 40 HG2 0.00 -0.10 -0.27 -0.04 2.34 1.94 1x3hA15 GLU 40 HG3 -0.03 0.02 -0.08 -0.04 2.34 2.20 1x3hA15 CYS 41 H 0.20 -0.20 -0.01 -0.55 8.50 7.95 1x3hA15 CYS 41 HA 0.10 0.23 0.60 -0.75 4.58 4.76 1x3hA15 CYS 41 HB2 0.33 -0.13 0.09 -0.04 2.97 3.21 1x3hA15 CYS 41 HB3 0.19 0.10 0.02 -0.04 2.97 3.25 1x3hA15 PHE 42 H 0.35 0.22 0.14 -0.55 8.34 8.50 1x3hA15 PHE 42 HA -0.07 0.02 0.34 -0.75 4.62 4.15 1x3hA15 PHE 42 HB2 0.09 -0.10 0.12 -0.04 3.15 3.22 1x3hA15 PHE 42 HB3 0.01 0.02 0.10 -0.04 3.06 3.15 1x3hA15 PHE 42 HD2 -0.58 0.02 -0.05 -0.04 7.28 6.63 1x3hA15 PHE 42 HE2 -1.44 0.02 -0.11 -0.04 7.38 5.80 1x3hA15 PHE 42 HZ -3.41 -0.05 -0.14 -0.04 7.32 3.68 1x3hA15 VAL 43 H -0.16 0.25 0.32 -0.55 8.24 8.11 1x3hA15 VAL 43 HA -0.91 0.08 0.52 -0.75 4.13 3.07 1x3hA15 VAL 43 HB -0.26 -0.19 -0.49 -0.04 2.12 1.13 1x3hA15 VAL 43 HG13 -0.13 0.03 -0.60 -0.04 0.97 0.22 1x3hA15 VAL 43 HG23 0.13 0.12 -0.15 -0.04 0.95 1.01 1x3hA15 CYS 44 H -0.44 0.31 0.08 -0.55 8.50 7.89 1x3hA15 CYS 44 HA 0.08 0.21 0.33 -0.75 4.58 4.44 1x3hA15 CYS 44 HB2 0.11 0.14 0.11 -0.04 2.97 3.29 1x3hA15 CYS 44 HB3 -0.08 -0.23 0.13 -0.04 2.97 2.74 1x3hA15 GLY 45 H -0.19 -0.05 0.33 -0.55 8.43 7.98 1x3hA15 GLY 45 HA2 -0.64 0.30 0.80 -0.51 4.01 3.96 1x3hA15 GLY 45 HA3 -0.41 0.07 0.34 -0.51 4.01 3.50 1x3hA15 ASP 46 H -0.22 -0.21 0.11 -0.55 8.40 7.54 1x3hA15 ASP 46 HA -0.32 0.33 0.84 -0.75 4.63 4.72 1x3hA15 ASP 46 HB2 -1.10 -0.20 0.20 -0.04 2.71 1.57 1x3hA15 ASP 46 HB3 -0.78 0.08 -0.00 -0.04 2.70 1.96 1x3hA15 CYS 47 H -0.12 -0.08 0.12 -0.55 8.50 7.87 1x3hA15 CYS 47 HA 0.11 0.25 0.54 -0.75 4.58 4.73 1x3hA15 CYS 47 HB2 0.11 0.10 0.06 -0.04 2.97 3.20 1x3hA15 CYS 47 HB3 0.29 0.00 0.08 -0.04 2.97 3.29 1x3hA15 PHE 48 H -0.32 -0.20 -0.51 -0.55 8.34 6.76 1x3hA15 PHE 48 HA -0.09 0.31 0.11 -0.75 4.62 4.19 1x3hA15 PHE 48 HB2 -0.03 0.13 -0.28 -0.04 3.15 2.93 1x3hA15 PHE 48 HB3 -0.06 0.01 0.09 -0.04 3.06 3.05 1x3hA15 PHE 48 HD2 -0.04 0.04 -0.19 -0.04 7.28 7.06 1x3hA15 PHE 48 HE2 -0.02 -0.03 0.01 -0.04 7.38 7.30 1x3hA15 PHE 48 HZ -0.00 -0.05 0.04 -0.04 7.32 7.27 1x3hA15 THR 49 H -0.11 -0.17 -0.10 -0.55 8.28 7.36 1x3hA15 THR 49 HA -0.09 0.26 0.76 -0.75 4.39 4.56 1x3hA15 THR 49 HB -0.01 0.01 -0.06 -0.04 4.32 4.22 1x3hA15 THR 49 HG23 -0.09 -0.04 -0.08 -0.04 1.22 0.97 1x3hA15 SER 50 H -0.17 0.13 0.14 -0.55 8.46 8.01 1x3hA15 SER 50 HA -0.43 0.25 0.45 -0.75 4.49 4.00 1x3hA15 SER 50 HB2 -0.10 0.10 0.07 -0.04 3.95 3.97 1x3hA15 SER 50 HB3 -0.09 -0.09 0.06 -0.04 3.93 3.77 1x3hA15 PHE 51 H -0.18 0.34 0.04 -0.55 8.34 7.99 1x3hA15 PHE 51 HA -0.00 0.08 0.81 -0.75 4.62 4.76 1x3hA15 PHE 51 HB2 0.03 0.03 0.10 -0.04 3.15 3.26 1x3hA15 PHE 51 HB3 0.03 0.04 -0.17 -0.04 3.06 2.93 1x3hA15 PHE 51 HD2 -0.38 0.04 -0.21 -0.04 7.28 6.69 1x3hA15 PHE 51 HE2 -0.44 -0.08 -0.41 -0.04 7.38 6.41 1x3hA15 PHE 51 HZ -0.22 -0.17 -0.62 -0.04 7.32 6.26 1x3hA15 SER 52 H 0.07 0.06 -0.08 -0.55 8.46 7.97 1x3hA15 SER 52 HA 0.08 0.28 0.92 -0.75 4.49 5.02 1x3hA15 SER 52 HB2 0.04 0.01 -0.12 -0.04 3.95 3.83 1x3hA15 SER 52 HB3 0.03 -0.08 0.05 -0.04 3.93 3.89 1x3hA15 THR 53 H 0.05 0.02 0.12 -0.55 8.28 7.91 1x3hA15 THR 53 HA 0.03 0.07 0.37 -0.75 4.39 4.10 1x3hA15 THR 53 HB 0.03 0.00 0.14 -0.04 4.32 4.46 1x3hA15 THR 53 HG23 0.06 -0.04 0.02 -0.04 1.22 1.22 1x3hA15 GLY 54 H 0.07 -0.05 -0.36 -0.55 8.43 7.55 1x3hA15 GLY 54 HA2 0.01 0.24 0.75 -0.51 4.01 4.50 1x3hA15 GLY 54 HA3 0.02 -0.07 0.29 -0.51 4.01 3.73 1x3hA15 SER 55 H -0.10 0.06 0.09 -0.55 8.46 7.97 1x3hA15 SER 55 HA -0.05 0.23 0.65 -0.75 4.49 4.57 1x3hA15 SER 55 HB2 -0.36 -0.03 0.04 -0.04 3.95 3.56 1x3hA15 SER 55 HB3 -0.37 0.00 0.15 -0.04 3.93 3.67 1x3hA15 PHE 56 H -0.32 0.18 0.16 -0.55 8.34 7.80 1x3hA15 PHE 56 HA -0.71 0.15 0.94 -0.75 4.62 4.25 1x3hA15 PHE 56 HB2 -1.61 0.07 0.01 -0.04 3.15 1.58 1x3hA15 PHE 56 HB3 -0.62 0.05 -0.09 -0.04 3.06 2.36 1x3hA15 PHE 56 HD2 -0.25 0.04 -0.22 -0.04 7.28 6.80 1x3hA15 PHE 56 HE2 -0.08 0.01 -0.14 -0.04 7.38 7.14 1x3hA15 PHE 56 HZ -0.00 -0.11 -0.04 -0.04 7.32 7.12 1x3hA15 PHE 57 H -0.24 0.32 0.14 -0.55 8.34 8.01 1x3hA15 PHE 57 HA -0.49 0.19 0.94 -0.75 4.62 4.51 1x3hA15 PHE 57 HB2 -0.37 -0.10 -0.04 -0.04 3.15 2.60 1x3hA15 PHE 57 HB3 -0.81 0.10 -0.11 -0.04 3.06 2.20 1x3hA15 PHE 57 HD2 -0.36 -0.07 -0.03 -0.04 7.28 6.78 1x3hA15 PHE 57 HE2 -0.19 0.00 -0.04 -0.04 7.38 7.11 1x3hA15 PHE 57 HZ -0.14 0.03 -0.06 -0.04 7.32 7.10 1x3hA15 GLU 58 H -0.14 0.19 0.08 -0.55 8.60 8.19 1x3hA15 GLU 58 HA 0.24 0.16 0.54 -0.75 4.29 4.47 1x3hA15 GLU 58 HB2 0.30 -0.01 -0.02 -0.04 2.09 2.32 1x3hA15 GLU 58 HB3 0.08 0.01 0.14 -0.04 1.99 2.19 1x3hA15 GLU 58 HG2 0.16 -0.10 -0.37 -0.04 2.34 1.99 1x3hA15 GLU 58 HG3 0.18 0.05 -0.25 -0.04 2.34 2.28 1x3hA15 LEU 59 H 0.38 0.70 0.33 -0.55 8.37 9.24 1x3hA15 LEU 59 HA 0.21 0.16 0.96 -0.75 4.35 4.92 1x3hA15 LEU 59 HB2 0.43 -0.04 -0.10 -0.04 1.64 1.88 1x3hA15 LEU 59 HB3 0.18 0.01 0.03 -0.04 1.64 1.81 1x3hA15 LEU 59 HG -0.28 0.03 -0.01 -0.04 1.64 1.33 1x3hA15 LEU 59 HD13 -0.11 0.03 -0.17 -0.04 0.93 0.64 1x3hA15 LEU 59 HD23 -0.18 0.03 -0.02 -0.04 0.89 0.68 1x3hA15 ASP 60 H 0.11 0.20 0.12 -0.55 8.40 8.28 1x3hA15 ASP 60 HA 0.08 0.06 0.30 -0.75 4.63 4.32 1x3hA15 ASP 60 HB2 0.07 -0.05 -0.26 -0.04 2.71 2.42 1x3hA15 ASP 60 HB3 0.21 0.13 0.14 -0.04 2.70 3.14 1x3hA15 GLY 61 H 0.14 0.00 -0.39 -0.55 8.43 7.63 1x3hA15 GLY 61 HA2 0.14 -0.04 0.17 -0.51 4.01 3.77 1x3hA15 GLY 61 HA3 0.12 0.12 0.39 -0.51 4.01 4.13 1x3hA15 ARG 62 H 0.18 0.12 -0.42 -0.55 8.46 7.79 1x3hA15 ARG 62 HA -0.01 0.19 0.69 -0.75 4.34 4.46 1x3hA15 ARG 62 HB2 0.12 0.07 -0.07 -0.04 1.90 1.98 1x3hA15 ARG 62 HB3 -0.41 0.01 -0.02 -0.04 1.80 1.33 1x3hA15 ARG 62 HG2 0.05 0.05 0.03 -0.04 1.67 1.76 1x3hA15 ARG 62 HG3 0.11 0.11 -0.54 -0.04 1.67 1.31 1x3hA15 ARG 62 HD2 0.01 -0.05 -0.03 -0.04 3.22 3.11 1x3hA15 ARG 62 HD3 0.08 -0.01 -0.01 -0.04 3.22 3.24 1x3hA15 PRO 63 HA -0.29 -0.03 0.38 -0.51 4.44 3.98 1x3hA15 PRO 63 HB2 -0.78 0.09 -0.13 -0.04 2.28 1.42 1x3hA15 PRO 63 HB3 -1.19 -0.05 -0.02 -0.04 2.02 0.72 1x3hA15 PRO 63 HG2 -0.44 0.21 0.16 -0.04 2.03 1.92 1x3hA15 PRO 63 HG3 -0.75 -0.01 0.07 -0.04 2.03 1.30 1x3hA15 PRO 63 HD2 -0.26 0.17 0.21 -0.04 3.68 3.75 1x3hA15 PRO 63 HD3 -0.30 0.13 0.12 -0.04 3.65 3.55 1x3hA15 PHE 64 H 0.01 0.39 0.30 -0.55 8.34 8.49 1x3hA15 PHE 64 HA 0.07 -0.06 0.98 -0.75 4.62 4.85 1x3hA15 PHE 64 HB2 0.12 0.17 0.10 -0.04 3.15 3.50 1x3hA15 PHE 64 HB3 0.12 -0.21 0.17 -0.04 3.06 3.10 1x3hA15 PHE 64 HD2 -0.03 -0.18 0.14 -0.04 7.28 7.17 1x3hA15 PHE 64 HE2 -0.10 0.12 -0.04 -0.04 7.38 7.32 1x3hA15 PHE 64 HZ -0.05 0.08 -0.07 -0.04 7.32 7.24 1x3hA15 CYS 65 H 0.42 0.06 0.23 -0.55 8.50 8.67 1x3hA15 CYS 65 HA 0.35 0.28 1.00 -0.75 4.58 5.45 1x3hA15 CYS 65 HB2 0.30 0.11 0.08 -0.04 2.97 3.43 1x3hA15 CYS 65 HB3 0.37 0.03 0.04 -0.04 2.97 3.37 1x3hA15 GLU 66 H 0.33 0.27 0.14 -0.55 8.60 8.79 1x3hA15 GLU 66 HA -0.16 0.08 0.29 -0.75 4.29 3.75 1x3hA15 GLU 66 HB2 0.34 0.06 0.14 -0.04 2.09 2.59 1x3hA15 GLU 66 HB3 0.14 -0.06 0.09 -0.04 1.99 2.13 1x3hA15 GLU 66 HG2 -0.08 0.02 -0.11 -0.04 2.34 2.13 1x3hA15 GLU 66 HG3 -0.47 0.03 -0.00 -0.04 2.34 1.85 1x3hA15 LEU 67 H 0.13 0.06 -0.23 -0.55 8.37 7.80 1x3hA15 LEU 67 HA 0.10 0.10 0.33 -0.75 4.35 4.12 1x3hA15 LEU 67 HB2 0.04 0.05 0.09 -0.04 1.64 1.78 1x3hA15 LEU 67 HB3 0.04 -0.16 0.10 -0.04 1.64 1.57 1x3hA15 LEU 67 HG -0.23 0.04 -0.26 -0.04 1.64 1.15 1x3hA15 LEU 67 HD13 -0.02 0.02 -0.00 -0.04 0.93 0.88 1x3hA15 LEU 67 HD23 -0.15 0.00 -0.01 -0.04 0.89 0.70 1x3hA15 HIS 68 H 0.13 0.02 -0.03 -0.55 8.41 7.99 1x3hA15 HIS 68 HA 0.02 0.10 0.46 -0.75 4.63 4.46 1x3hA15 HIS 68 HB2 0.08 -0.14 0.26 -0.04 3.26 3.41 1x3hA15 HIS 68 HB3 -0.11 0.06 0.01 -0.04 3.20 3.12 1x3hA15 HIS 68 HD2 -0.18 0.07 0.01 -0.04 6.97 6.82 1x3hA15 HIS 68 HE1 -0.02 0.08 -0.04 -0.04 7.75 7.72 1x3hA15 TYR 69 H 0.25 0.54 -0.07 -0.55 8.29 8.46 1x3hA15 TYR 69 HA -0.11 -0.02 0.25 -0.75 4.56 3.93 1x3hA15 TYR 69 HB2 0.04 -0.07 -0.21 -0.04 3.06 2.78 1x3hA15 TYR 69 HB3 -0.18 0.09 -0.05 -0.04 2.98 2.79 1x3hA15 TYR 69 HD2 -0.49 0.02 -0.22 -0.04 7.15 6.42 1x3hA15 TYR 69 HE2 -0.27 0.05 -0.12 -0.04 6.85 6.47 1x3hA15 HIS 70 H 0.10 0.65 -0.29 -0.55 8.41 8.32 1x3hA15 HIS 70 HA -0.22 -0.01 0.40 -0.75 4.63 4.05 1x3hA15 HIS 70 HB2 0.03 0.20 0.14 -0.04 3.26 3.59 1x3hA15 HIS 70 HB3 -0.04 -0.00 -0.03 -0.04 3.20 3.09 1x3hA15 HIS 70 HD2 0.00 -0.04 -0.10 -0.04 6.97 6.79 1x3hA15 HIS 70 HE1 0.00 -0.00 -0.03 -0.04 7.75 7.68 1x3hA15 HIS 71 H 0.15 0.33 -0.00 -0.55 8.41 8.34 1x3hA15 HIS 71 HA -0.03 0.05 0.35 -0.75 4.63 4.25 1x3hA15 HIS 71 HB2 -0.02 -0.00 0.18 -0.04 3.26 3.38 1x3hA15 HIS 71 HB3 0.02 -0.03 0.09 -0.04 3.20 3.22 1x3hA15 HIS 71 HD2 -0.03 -0.02 0.01 -0.04 6.97 6.88 1x3hA15 HIS 71 HE1 -0.01 -0.02 -0.04 -0.04 7.75 7.64 1x3hA15 ARG 72 H -0.04 0.54 -0.30 -0.55 8.46 8.10 1x3hA15 ARG 72 HA -0.05 0.02 0.35 -0.75 4.34 3.90 1x3hA15 ARG 72 HB2 -0.29 0.11 0.05 -0.04 1.90 1.73 1x3hA15 ARG 72 HB3 -0.23 -0.02 -0.10 -0.04 1.80 1.41 1x3hA15 ARG 72 HG2 -0.23 0.03 -0.05 -0.04 1.67 1.37 1x3hA15 ARG 72 HG3 -0.26 -0.06 -0.13 -0.04 1.67 1.19 1x3hA15 ARG 72 HD2 -1.31 -0.09 -0.09 -0.04 3.22 1.68 1x3hA15 ARG 72 HD3 -0.87 -0.04 -0.11 -0.04 3.22 2.16 1x3hA15 ARG 73 H -0.28 0.47 -0.12 -0.55 8.46 7.99 1x3hA15 ARG 73 HA -0.19 -0.07 0.35 -0.75 4.34 3.67 1x3hA15 ARG 73 HB2 -0.18 0.27 0.21 -0.04 1.90 2.15 1x3hA15 ARG 73 HB3 -0.14 -0.05 -0.00 -0.04 1.80 1.57 1x3hA15 ARG 73 HG2 -0.37 -0.07 0.05 -0.04 1.67 1.25 1x3hA15 ARG 73 HG3 -0.92 0.13 0.02 -0.04 1.67 0.86 1x3hA15 ARG 73 HD2 -0.36 -0.08 -0.05 -0.04 3.22 2.69 1x3hA15 ARG 73 HD3 -0.05 0.01 0.01 -0.04 3.22 3.14 1x3hA15 GLY 74 H -0.13 0.34 -0.51 -0.55 8.43 7.59 1x3hA15 GLY 74 HA2 -0.08 0.12 0.82 -0.51 4.01 4.36 1x3hA15 GLY 74 HA3 -0.10 -0.08 0.28 -0.51 4.01 3.61 1x3hA15 SER 75 H -0.07 0.15 0.04 -0.55 8.46 8.03 1x3hA15 SER 75 HA -0.16 0.10 0.60 -0.75 4.49 4.27 1x3hA15 SER 75 HB2 -0.00 0.05 0.11 -0.04 3.95 4.07 1x3hA15 SER 75 HB3 -0.02 -0.04 0.11 -0.04 3.93 3.93 1x3hA15 GLY 76 H -0.09 0.10 0.10 -0.55 8.43 7.99 1x3hA15 GLY 76 HA2 -0.04 0.16 0.76 -0.51 4.01 4.39 1x3hA15 GLY 76 HA3 -0.06 0.05 0.34 -0.51 4.01 3.83 1x3hA15 PRO 77 HA 0.00 0.05 0.50 -0.51 4.44 4.48 1x3hA15 PRO 77 HB2 -0.00 0.02 0.02 -0.04 2.28 2.28 1x3hA15 PRO 77 HB3 -0.01 0.03 0.11 -0.04 2.02 2.11 1x3hA15 PRO 77 HG2 -0.01 0.02 0.16 -0.04 2.03 2.15 1x3hA15 PRO 77 HG3 -0.02 0.04 0.10 -0.04 2.03 2.12 1x3hA15 PRO 77 HD2 -0.04 0.12 0.20 -0.04 3.68 3.92 1x3hA15 PRO 77 HD3 -0.02 0.14 0.18 -0.04 3.65 3.91 1x3hA15 SER 78 H 0.02 0.23 0.30 -0.55 8.46 8.47 1x3hA15 SER 78 HA 0.04 0.19 0.83 -0.75 4.49 4.79 1x3hA15 SER 78 HB2 0.10 0.11 -0.19 -0.04 3.95 3.93 1x3hA15 SER 78 HB3 0.05 -0.04 0.02 -0.04 3.93 3.92 1x3hA15 SER 79 H 0.02 0.20 0.07 -0.55 8.46 8.20 1x3hA15 SER 79 HA 0.01 0.20 0.74 -0.75 4.49 4.69 1x3hA15 SER 79 HB2 0.01 0.03 0.18 -0.04 3.95 4.13 1x3hA15 SER 79 HB3 0.01 0.01 0.05 -0.04 3.93 3.97 1x3hA15 GLY 80 H 0.02 0.20 -0.67 -0.55 8.43 7.44 1x3hA15 GLY 80 HA2 0.01 0.15 0.36 -0.51 4.01 4.02 1x3hA15 GLY 80 HA3 0.01 0.05 0.11 -0.51 4.01 3.67