============================================================================= 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 -27.536 3.860 -10.607 -99.200 -91.000 PHE 14 1.000 -15.654 -3.394 -4.083 -99.200 -91.000 TYR 29 0.840 -6.273 -12.747 -7.358 -99.200 -91.000 TRP 37 1.040 0.317 -6.143 -10.774 -99.200 -91.000 TRP6 37 1.020 1.031 -4.600 -12.411 -99.200 -91.000 HIS 38 0.900 -4.563 -10.750 -16.415 -99.200 -91.000 PHE 42 1.000 3.951 -8.418 -11.169 -99.200 -91.000 PHE 48 1.000 9.270 -5.317 -22.007 -99.200 -91.000 PHE 51 1.000 9.531 -9.601 -12.578 -99.200 -91.000 PHE 56 1.000 6.328 -6.696 -6.435 -99.200 -91.000 PHE 57 1.000 13.676 -6.955 -6.484 -99.200 -91.000 PHE 64 1.000 11.345 -1.055 -14.376 -99.200 -91.000 HIS 68 0.900 17.086 -3.720 -17.414 -99.200 -91.000 TYR 69 0.840 14.318 -2.515 -7.314 -99.200 -91.000 HIS 70 0.900 19.797 -4.400 -7.129 -99.200 -91.000 HIS 71 0.900 21.909 0.543 -15.455 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x3hA16 GLY 1 HA2 -0.00 -0.09 0.21 -0.51 4.01 3.62 1x3hA16 GLY 1 HA3 -0.00 -0.03 0.13 -0.51 4.01 3.60 1x3hA16 SER 2 H -0.00 0.16 0.04 -0.55 8.46 8.11 1x3hA16 SER 2 HA -0.00 0.05 0.54 -0.75 4.49 4.33 1x3hA16 SER 2 HB2 -0.00 -0.04 0.01 -0.04 3.95 3.87 1x3hA16 SER 2 HB3 -0.00 0.19 -0.18 -0.04 3.93 3.89 1x3hA16 SER 3 H -0.00 0.25 0.06 -0.55 8.46 8.22 1x3hA16 SER 3 HA -0.00 0.08 0.61 -0.75 4.49 4.42 1x3hA16 SER 3 HB2 -0.01 -0.02 0.00 -0.04 3.95 3.89 1x3hA16 SER 3 HB3 -0.01 0.00 -0.01 -0.04 3.93 3.88 1x3hA16 GLY 4 H -0.01 0.22 0.04 -0.55 8.43 8.14 1x3hA16 GLY 4 HA2 -0.01 0.15 0.86 -0.51 4.01 4.50 1x3hA16 GLY 4 HA3 -0.01 0.03 0.31 -0.51 4.01 3.84 1x3hA16 SER 5 H -0.01 0.23 -0.00 -0.55 8.46 8.13 1x3hA16 SER 5 HA -0.02 0.06 0.47 -0.75 4.49 4.24 1x3hA16 SER 5 HB2 -0.02 -0.01 -0.01 -0.04 3.95 3.88 1x3hA16 SER 5 HB3 -0.01 0.20 -0.04 -0.04 3.93 4.04 1x3hA16 SER 6 H -0.03 0.29 0.09 -0.55 8.46 8.25 1x3hA16 SER 6 HA -0.04 0.02 0.48 -0.75 4.49 4.20 1x3hA16 SER 6 HB2 -0.02 -0.05 -0.17 -0.04 3.95 3.66 1x3hA16 SER 6 HB3 -0.03 0.01 -0.04 -0.04 3.93 3.83 1x3hA16 GLY 7 H -0.06 0.09 0.11 -0.55 8.43 8.02 1x3hA16 GLY 7 HA2 -0.10 0.05 0.36 -0.51 4.01 3.81 1x3hA16 GLY 7 HA3 -0.11 0.26 0.92 -0.51 4.01 4.57 1x3hA16 LYS 8 H -0.10 0.10 0.09 -0.55 8.42 7.96 1x3hA16 LYS 8 HA -0.18 0.22 0.70 -0.75 4.32 4.30 1x3hA16 LYS 8 HB2 -0.06 0.04 0.17 -0.04 1.87 1.98 1x3hA16 LYS 8 HB3 -0.06 -0.03 0.03 -0.04 1.79 1.69 1x3hA16 LYS 8 HG2 -0.05 -0.05 0.06 -0.04 1.46 1.38 1x3hA16 LYS 8 HG3 -0.06 0.05 -0.06 -0.04 1.46 1.35 1x3hA16 LYS 8 HD2 -0.03 0.02 0.03 -0.04 1.69 1.67 1x3hA16 LYS 8 HD3 -0.03 0.02 0.07 -0.04 1.68 1.70 1x3hA16 LYS 8 HE2 -0.02 0.02 0.01 -0.04 2.99 2.96 1x3hA16 LYS 8 HE3 -0.03 -0.01 0.01 -0.04 2.99 2.92 1x3hA16 ASP 9 H -0.27 0.20 -0.69 -0.55 8.40 7.09 1x3hA16 ASP 9 HA -0.10 0.07 0.58 -0.75 4.63 4.43 1x3hA16 ASP 9 HB2 -0.03 0.10 0.00 -0.04 2.71 2.74 1x3hA16 ASP 9 HB3 -0.05 0.09 -0.12 -0.04 2.70 2.58 1x3hA16 PHE 10 H 0.08 0.11 0.02 -0.55 8.34 8.01 1x3hA16 PHE 10 HA -0.00 0.13 0.52 -0.75 4.62 4.52 1x3hA16 PHE 10 HB2 -0.01 0.05 0.01 -0.04 3.15 3.17 1x3hA16 PHE 10 HB3 -0.00 -0.07 0.15 -0.04 3.06 3.09 1x3hA16 PHE 10 HD2 -0.01 -0.00 0.01 -0.04 7.28 7.25 1x3hA16 PHE 10 HE2 -0.01 0.01 -0.02 -0.04 7.38 7.32 1x3hA16 PHE 10 HZ -0.00 0.01 -0.02 -0.04 7.32 7.27 1x3hA16 LEU 11 H 0.21 0.10 0.11 -0.55 8.37 8.24 1x3hA16 LEU 11 HA 0.06 0.01 0.36 -0.75 4.35 4.03 1x3hA16 LEU 11 HB2 0.08 -0.02 0.19 -0.04 1.64 1.85 1x3hA16 LEU 11 HB3 0.07 0.03 0.05 -0.04 1.64 1.74 1x3hA16 LEU 11 HG 0.05 0.03 0.06 -0.04 1.64 1.74 1x3hA16 LEU 11 HD13 0.03 0.02 0.04 -0.04 0.93 0.98 1x3hA16 LEU 11 HD23 0.07 -0.02 0.08 -0.04 0.89 0.98 1x3hA16 ALA 12 H 0.04 0.13 0.14 -0.55 8.40 8.17 1x3hA16 ALA 12 HA 0.05 0.17 0.82 -0.75 4.34 4.63 1x3hA16 ALA 12 HB3 0.03 0.02 0.12 -0.04 1.41 1.54 1x3hA16 MET 13 H 0.06 0.19 -0.48 -0.55 8.47 7.70 1x3hA16 MET 13 HA 0.03 0.16 0.86 -0.75 4.52 4.82 1x3hA16 MET 13 HB2 0.02 -0.06 0.07 -0.04 2.15 2.14 1x3hA16 MET 13 HB3 -0.01 0.08 -0.02 -0.04 2.03 2.04 1x3hA16 MET 13 HG2 0.01 -0.06 -0.46 -0.04 2.63 2.08 1x3hA16 MET 13 HG3 -0.00 -0.01 -0.08 -0.04 2.56 2.43 1x3hA16 MET 13 HE3 -0.03 0.00 -0.04 -0.04 2.10 1.99 1x3hA16 PHE 14 H 0.12 0.06 0.04 -0.55 8.34 8.01 1x3hA16 PHE 14 HA -0.03 0.22 0.92 -0.75 4.62 4.98 1x3hA16 PHE 14 HB2 -0.02 0.02 -0.11 -0.04 3.15 3.00 1x3hA16 PHE 14 HB3 -0.03 -0.06 0.06 -0.04 3.06 3.00 1x3hA16 PHE 14 HD2 -0.03 0.00 -0.08 -0.04 7.28 7.13 1x3hA16 PHE 14 HE2 -0.02 -0.01 -0.03 -0.04 7.38 7.27 1x3hA16 PHE 14 HZ -0.02 -0.01 -0.02 -0.04 7.32 7.22 1x3hA16 SER 15 H 0.13 -0.06 0.13 -0.55 8.46 8.12 1x3hA16 SER 15 HA -0.11 0.08 0.44 -0.75 4.49 4.15 1x3hA16 SER 15 HB2 -0.04 -0.00 0.05 -0.04 3.95 3.93 1x3hA16 SER 15 HB3 -0.07 0.09 0.11 -0.04 3.93 4.02 1x3hA16 PRO 16 HA -0.18 0.12 0.41 -0.51 4.44 4.28 1x3hA16 PRO 16 HB2 -0.21 -0.06 0.04 -0.04 2.28 2.01 1x3hA16 PRO 16 HB3 -0.18 0.07 0.13 -0.04 2.02 2.01 1x3hA16 PRO 16 HG2 -0.25 0.05 0.02 -0.04 2.03 1.81 1x3hA16 PRO 16 HG3 -0.17 0.04 0.04 -0.04 2.03 1.91 1x3hA16 PRO 16 HD2 -0.16 0.07 0.22 -0.04 3.68 3.78 1x3hA16 PRO 16 HD3 -0.19 0.17 0.20 -0.04 3.65 3.79 1x3hA16 LYS 17 H -0.23 0.21 0.17 -0.55 8.42 8.01 1x3hA16 LYS 17 HA -0.21 0.14 0.78 -0.75 4.32 4.28 1x3hA16 LYS 17 HB2 -0.17 -0.01 -0.17 -0.04 1.87 1.48 1x3hA16 LYS 17 HB3 -0.14 -0.08 -0.48 -0.04 1.79 1.05 1x3hA16 LYS 17 HG2 -0.11 0.14 -0.59 -0.04 1.46 0.86 1x3hA16 LYS 17 HG3 -0.12 -0.00 -0.44 -0.04 1.46 0.86 1x3hA16 LYS 17 HD2 -0.07 -0.01 -0.16 -0.04 1.69 1.41 1x3hA16 LYS 17 HD3 -0.08 0.01 -0.23 -0.04 1.68 1.34 1x3hA16 LYS 17 HE2 -0.06 -0.16 -0.46 -0.04 2.99 2.27 1x3hA16 LYS 17 HE3 -0.05 -0.05 -0.17 -0.04 2.99 2.68 1x3hA16 CYS 18 H -0.32 0.52 0.20 -0.55 8.50 8.35 1x3hA16 CYS 18 HA -0.49 0.14 0.17 -0.75 4.58 3.65 1x3hA16 CYS 18 HB2 -0.83 0.08 -0.06 -0.04 2.97 2.11 1x3hA16 CYS 18 HB3 -0.33 -0.03 0.18 -0.04 2.97 2.75 1x3hA16 GLY 19 H -1.31 0.29 0.36 -0.55 8.43 7.22 1x3hA16 GLY 19 HA2 -0.60 0.17 0.51 -0.51 4.01 3.59 1x3hA16 GLY 19 HA3 -1.97 0.07 0.47 -0.51 4.01 2.07 1x3hA16 GLY 20 H -0.15 0.18 -0.73 -0.55 8.43 7.19 1x3hA16 GLY 20 HA2 0.10 0.25 0.68 -0.51 4.01 4.54 1x3hA16 GLY 20 HA3 0.17 -0.03 0.22 -0.51 4.01 3.86 1x3hA16 CYS 21 H 0.05 -0.06 0.10 -0.55 8.50 8.03 1x3hA16 CYS 21 HA 0.03 0.29 0.82 -0.75 4.58 4.97 1x3hA16 CYS 21 HB2 0.13 -0.07 -0.01 -0.04 2.97 2.97 1x3hA16 CYS 21 HB3 0.06 0.09 0.08 -0.04 2.97 3.16 1x3hA16 ASN 22 H -0.07 0.04 0.05 -0.55 8.53 8.01 1x3hA16 ASN 22 HA -0.12 0.12 0.24 -0.75 4.76 4.25 1x3hA16 ASN 22 HB2 -0.03 0.18 -0.36 -0.04 2.88 2.62 1x3hA16 ASN 22 HB3 -0.05 -0.01 0.22 -0.04 2.79 2.91 1x3hA16 ASN 22 HD21 -0.03 0.02 -0.09 -0.04 7.03 6.89 1x3hA16 ASN 22 HD22 -0.04 -0.00 -0.08 -0.04 7.74 7.58 1x3hA16 ARG 23 H -0.05 -0.11 -0.07 -0.55 8.46 7.67 1x3hA16 ARG 23 HA -0.01 0.33 0.89 -0.75 4.34 4.79 1x3hA16 ARG 23 HB2 0.21 -0.18 -0.04 -0.04 1.90 1.85 1x3hA16 ARG 23 HB3 0.08 0.10 -0.05 -0.04 1.80 1.89 1x3hA16 ARG 23 HG2 0.02 0.13 -0.10 -0.04 1.67 1.68 1x3hA16 ARG 23 HG3 0.06 0.01 -0.27 -0.04 1.67 1.42 1x3hA16 ARG 23 HD2 0.07 -0.08 -0.05 -0.04 3.22 3.12 1x3hA16 ARG 23 HD3 0.03 0.03 -0.02 -0.04 3.22 3.22 1x3hA16 PRO 24 HA -0.10 0.30 0.51 -0.51 4.44 4.65 1x3hA16 PRO 24 HB2 -0.04 0.00 0.04 -0.04 2.28 2.24 1x3hA16 PRO 24 HB3 -0.04 0.08 0.08 -0.04 2.02 2.09 1x3hA16 PRO 24 HG2 -0.00 -0.02 0.15 -0.04 2.03 2.12 1x3hA16 PRO 24 HG3 -0.01 0.06 0.10 -0.04 2.03 2.14 1x3hA16 PRO 24 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 1x3hA16 PRO 24 HD3 -0.02 0.22 0.19 -0.04 3.65 4.00 1x3hA16 VAL 25 H -0.17 0.26 0.25 -0.55 8.24 8.03 1x3hA16 VAL 25 HA 0.02 0.06 0.64 -0.75 4.13 4.10 1x3hA16 VAL 25 HB -0.01 0.02 -0.09 -0.04 2.12 2.00 1x3hA16 VAL 25 HG13 -0.39 -0.01 -0.11 -0.04 0.97 0.42 1x3hA16 VAL 25 HG23 -0.26 -0.00 -0.06 -0.04 0.95 0.59 1x3hA16 LEU 26 H 0.03 0.06 0.17 -0.55 8.37 8.08 1x3hA16 LEU 26 HA -0.21 0.22 0.88 -0.75 4.35 4.49 1x3hA16 LEU 26 HB2 0.01 -0.05 0.08 -0.04 1.64 1.64 1x3hA16 LEU 26 HB3 -0.02 0.00 0.02 -0.04 1.64 1.60 1x3hA16 LEU 26 HG -0.05 0.00 -0.62 -0.04 1.64 0.92 1x3hA16 LEU 26 HD13 -0.01 -0.00 -0.04 -0.04 0.93 0.85 1x3hA16 LEU 26 HD23 -0.06 0.00 -0.08 -0.04 0.89 0.71 1x3hA16 GLU 27 H 0.09 0.05 0.19 -0.55 8.60 8.38 1x3hA16 GLU 27 HA 0.16 0.20 0.93 -0.75 4.29 4.83 1x3hA16 GLU 27 HB2 0.06 0.02 0.05 -0.04 2.09 2.18 1x3hA16 GLU 27 HB3 0.06 0.04 0.03 -0.04 1.99 2.08 1x3hA16 GLU 27 HG2 0.04 0.04 0.02 -0.04 2.34 2.41 1x3hA16 GLU 27 HG3 0.06 -0.09 0.15 -0.04 2.34 2.42 1x3hA16 ASN 28 H 0.08 0.17 0.15 -0.55 8.53 8.38 1x3hA16 ASN 28 HA 0.01 0.05 0.34 -0.75 4.76 4.41 1x3hA16 ASN 28 HB2 0.05 -0.04 -0.08 -0.04 2.88 2.76 1x3hA16 ASN 28 HB3 0.08 0.08 0.16 -0.04 2.79 3.06 1x3hA16 ASN 28 HD21 0.03 -0.01 0.01 -0.04 7.03 7.02 1x3hA16 ASN 28 HD22 0.02 0.02 0.02 -0.04 7.74 7.76 1x3hA16 TYR 29 H 0.03 0.09 -0.25 -0.55 8.29 7.61 1x3hA16 TYR 29 HA 0.04 0.20 0.94 -0.75 4.56 4.99 1x3hA16 TYR 29 HB2 -0.05 0.03 0.03 -0.04 3.06 3.02 1x3hA16 TYR 29 HB3 0.00 -0.08 -0.37 -0.04 2.98 2.50 1x3hA16 TYR 29 HD2 -0.03 0.08 -0.35 -0.04 7.15 6.81 1x3hA16 TYR 29 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.71 1x3hA16 LEU 30 H 0.09 0.37 0.17 -0.55 8.37 8.45 1x3hA16 LEU 30 HA -0.19 0.25 0.81 -0.75 4.35 4.47 1x3hA16 LEU 30 HB2 -0.27 -0.10 -0.16 -0.04 1.64 1.07 1x3hA16 LEU 30 HB3 -0.25 0.02 -0.02 -0.04 1.64 1.35 1x3hA16 LEU 30 HG -0.05 0.08 -0.36 -0.04 1.64 1.27 1x3hA16 LEU 30 HD13 0.08 0.07 -0.64 -0.04 0.93 0.40 1x3hA16 LEU 30 HD23 -0.07 0.02 -0.16 -0.04 0.89 0.64 1x3hA16 SER 31 H -0.12 0.18 0.03 -0.55 8.46 8.01 1x3hA16 SER 31 HA 0.08 0.39 1.04 -0.75 4.49 5.24 1x3hA16 SER 31 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 1x3hA16 SER 31 HB3 0.05 -0.02 0.01 -0.04 3.93 3.93 1x3hA16 ALA 32 H 0.23 0.46 0.04 -0.55 8.40 8.59 1x3hA16 ALA 32 HA -0.02 0.16 0.88 -0.75 4.34 4.62 1x3hA16 ALA 32 HB3 -1.10 -0.01 -0.14 -0.04 1.41 0.13 1x3hA16 MET 33 H 0.30 0.15 0.09 -0.55 8.47 8.46 1x3hA16 MET 33 HA 0.23 0.03 0.30 -0.75 4.52 4.33 1x3hA16 MET 33 HB2 0.43 0.17 -0.12 -0.04 2.15 2.58 1x3hA16 MET 33 HB3 0.24 0.05 0.12 -0.04 2.03 2.39 1x3hA16 MET 33 HG2 0.27 -0.03 -0.05 -0.04 2.63 2.77 1x3hA16 MET 33 HG3 0.16 -0.12 -0.19 -0.04 2.56 2.37 1x3hA16 MET 33 HE3 -0.03 -0.03 -0.32 -0.04 2.10 1.67 1x3hA16 ASP 34 H 0.14 0.03 -0.28 -0.55 8.40 7.74 1x3hA16 ASP 34 HA 0.06 -0.00 0.19 -0.75 4.63 4.13 1x3hA16 ASP 34 HB2 0.07 -0.09 -0.16 -0.04 2.71 2.48 1x3hA16 ASP 34 HB3 0.05 0.18 0.05 -0.04 2.70 2.94 1x3hA16 THR 35 H 0.12 0.32 -0.66 -0.55 8.28 7.51 1x3hA16 THR 35 HA -0.07 0.12 0.71 -0.75 4.39 4.40 1x3hA16 THR 35 HB -0.06 0.10 -0.13 -0.04 4.32 4.19 1x3hA16 THR 35 HG23 -0.10 -0.04 -0.13 -0.04 1.22 0.91 1x3hA16 VAL 36 H -0.30 0.17 0.17 -0.55 8.24 7.73 1x3hA16 VAL 36 HA 0.02 0.37 1.03 -0.75 4.13 4.80 1x3hA16 VAL 36 HB -0.05 0.02 0.06 -0.04 2.12 2.11 1x3hA16 VAL 36 HG13 -0.10 0.03 -0.09 -0.04 0.97 0.76 1x3hA16 VAL 36 HG23 -0.29 -0.02 -0.45 -0.04 0.95 0.15 1x3hA16 TRP 37 H 0.05 0.48 0.24 -0.55 7.97 8.19 1x3hA16 TRP 37 HA -0.17 -0.08 0.76 -0.75 4.62 4.38 1x3hA16 TRP 37 HB2 -0.64 0.00 -0.13 -0.04 3.23 2.42 1x3hA16 TRP 37 HB3 -0.13 -0.08 0.15 -0.04 3.23 3.13 1x3hA16 TRP 37 HD1 -0.44 -0.17 -0.50 -0.04 7.22 6.07 1x3hA16 TRP 37 HE1 -0.14 0.26 -0.31 -0.04 10.20 9.96 1x3hA16 TRP 37 HE3 0.19 -0.14 -0.04 -0.04 7.59 7.56 1x3hA16 TRP 37 HZ2 0.03 0.02 -0.09 -0.04 7.44 7.36 1x3hA16 TRP 37 HZ3 0.08 0.24 -0.01 -0.04 7.13 7.40 1x3hA16 TRP 37 HH2 0.04 0.12 0.07 -0.04 7.19 7.37 1x3hA16 HIS 38 H 0.38 0.10 0.23 -0.55 8.41 8.57 1x3hA16 HIS 38 HA 0.11 0.40 1.06 -0.75 4.63 5.45 1x3hA16 HIS 38 HB2 0.15 -0.07 0.20 -0.04 3.26 3.50 1x3hA16 HIS 38 HB3 0.10 -0.06 0.09 -0.04 3.20 3.29 1x3hA16 HIS 38 HD2 0.07 0.19 0.10 -0.04 6.97 7.28 1x3hA16 HIS 38 HE1 -0.00 0.02 -0.07 -0.04 7.75 7.65 1x3hA16 PRO 39 HA 0.13 0.10 0.34 -0.51 4.44 4.50 1x3hA16 PRO 39 HB2 0.06 0.03 0.11 -0.04 2.28 2.44 1x3hA16 PRO 39 HB3 0.07 0.03 0.07 -0.04 2.02 2.15 1x3hA16 PRO 39 HG2 0.07 -0.03 0.03 -0.04 2.03 2.06 1x3hA16 PRO 39 HG3 0.09 0.27 0.21 -0.04 2.03 2.55 1x3hA16 PRO 39 HD2 0.26 0.00 0.30 -0.04 3.68 4.21 1x3hA16 PRO 39 HD3 0.20 0.35 0.42 -0.04 3.65 4.58 1x3hA16 GLU 40 H 0.18 -0.27 -0.97 -0.55 8.60 6.99 1x3hA16 GLU 40 HA 0.05 0.26 0.82 -0.75 4.29 4.68 1x3hA16 GLU 40 HB2 0.01 0.06 -0.01 -0.04 2.09 2.10 1x3hA16 GLU 40 HB3 0.01 0.03 -0.14 -0.04 1.99 1.86 1x3hA16 GLU 40 HG2 -0.01 -0.12 -0.03 -0.04 2.34 2.13 1x3hA16 GLU 40 HG3 0.04 0.04 -0.19 -0.04 2.34 2.18 1x3hA16 CYS 41 H 0.22 -0.21 -0.03 -0.55 8.50 7.93 1x3hA16 CYS 41 HA 0.12 0.24 0.63 -0.75 4.58 4.83 1x3hA16 CYS 41 HB2 0.36 -0.15 0.10 -0.04 2.97 3.23 1x3hA16 CYS 41 HB3 0.22 0.11 0.01 -0.04 2.97 3.26 1x3hA16 PHE 42 H 0.39 0.17 0.15 -0.55 8.34 8.50 1x3hA16 PHE 42 HA -0.04 0.00 0.32 -0.75 4.62 4.15 1x3hA16 PHE 42 HB2 0.11 -0.06 0.12 -0.04 3.15 3.28 1x3hA16 PHE 42 HB3 0.03 0.01 0.07 -0.04 3.06 3.14 1x3hA16 PHE 42 HD2 -0.57 0.02 -0.07 -0.04 7.28 6.63 1x3hA16 PHE 42 HE2 -1.57 0.02 -0.13 -0.04 7.38 5.67 1x3hA16 PHE 42 HZ -1.79 -0.07 -0.14 -0.04 7.32 5.28 1x3hA16 VAL 43 H -0.09 0.23 0.31 -0.55 8.24 8.14 1x3hA16 VAL 43 HA -0.25 0.03 0.54 -0.75 4.13 3.70 1x3hA16 VAL 43 HB -0.11 -0.14 -0.41 -0.04 2.12 1.42 1x3hA16 VAL 43 HG13 -0.05 -0.04 -0.59 -0.04 0.97 0.25 1x3hA16 VAL 43 HG23 0.14 -0.01 -0.06 -0.04 0.95 0.98 1x3hA16 CYS 44 H -0.34 0.39 0.11 -0.55 8.50 8.11 1x3hA16 CYS 44 HA 0.01 0.31 0.35 -0.75 4.58 4.50 1x3hA16 CYS 44 HB2 0.06 0.12 0.12 -0.04 2.97 3.23 1x3hA16 CYS 44 HB3 -0.08 -0.26 0.12 -0.04 2.97 2.71 1x3hA16 GLY 45 H -0.30 -0.06 0.31 -0.55 8.43 7.83 1x3hA16 GLY 45 HA2 -0.50 0.32 0.84 -0.51 4.01 4.17 1x3hA16 GLY 45 HA3 -0.40 0.06 0.34 -0.51 4.01 3.51 1x3hA16 ASP 46 H -0.21 -0.16 0.16 -0.55 8.40 7.64 1x3hA16 ASP 46 HA -0.35 0.28 0.69 -0.75 4.63 4.49 1x3hA16 ASP 46 HB2 -1.03 -0.20 0.22 -0.04 2.71 1.66 1x3hA16 ASP 46 HB3 -0.75 0.09 0.01 -0.04 2.70 2.01 1x3hA16 CYS 47 H -0.04 -0.09 0.11 -0.55 8.50 7.93 1x3hA16 CYS 47 HA 0.10 0.23 0.50 -0.75 4.58 4.67 1x3hA16 CYS 47 HB2 0.08 0.10 0.03 -0.04 2.97 3.15 1x3hA16 CYS 47 HB3 0.25 0.00 0.08 -0.04 2.97 3.26 1x3hA16 PHE 48 H -0.30 -0.22 -0.51 -0.55 8.34 6.75 1x3hA16 PHE 48 HA -0.07 0.34 0.01 -0.75 4.62 4.15 1x3hA16 PHE 48 HB2 -0.02 0.17 -0.20 -0.04 3.15 3.06 1x3hA16 PHE 48 HB3 -0.04 0.00 0.08 -0.04 3.06 3.06 1x3hA16 PHE 48 HD2 -0.02 0.08 -0.17 -0.04 7.28 7.13 1x3hA16 PHE 48 HE2 -0.00 -0.07 0.05 -0.04 7.38 7.32 1x3hA16 PHE 48 HZ 0.01 -0.11 0.08 -0.04 7.32 7.26 1x3hA16 THR 49 H -0.12 -0.18 -0.09 -0.55 8.28 7.34 1x3hA16 THR 49 HA -0.12 0.27 0.73 -0.75 4.39 4.52 1x3hA16 THR 49 HB -0.08 -0.01 -0.06 -0.04 4.32 4.13 1x3hA16 THR 49 HG23 -0.33 -0.05 -0.09 -0.04 1.22 0.71 1x3hA16 SER 50 H -0.22 0.14 0.15 -0.55 8.46 7.98 1x3hA16 SER 50 HA -0.39 0.27 0.62 -0.75 4.49 4.23 1x3hA16 SER 50 HB2 -0.10 0.11 0.03 -0.04 3.95 3.95 1x3hA16 SER 50 HB3 -0.11 -0.07 0.09 -0.04 3.93 3.80 1x3hA16 PHE 51 H -0.13 0.34 0.01 -0.55 8.34 8.00 1x3hA16 PHE 51 HA -0.06 0.16 0.77 -0.75 4.62 4.74 1x3hA16 PHE 51 HB2 -0.02 0.02 0.04 -0.04 3.15 3.15 1x3hA16 PHE 51 HB3 -0.09 0.00 -0.17 -0.04 3.06 2.77 1x3hA16 PHE 51 HD2 -0.32 0.07 -0.16 -0.04 7.28 6.84 1x3hA16 PHE 51 HE2 -0.38 -0.11 -0.32 -0.04 7.38 6.53 1x3hA16 PHE 51 HZ -0.24 -0.17 -0.44 -0.04 7.32 6.42 1x3hA16 SER 52 H 0.01 0.21 -0.19 -0.55 8.46 7.95 1x3hA16 SER 52 HA 0.06 0.18 0.63 -0.75 4.49 4.61 1x3hA16 SER 52 HB2 0.01 0.01 -0.03 -0.04 3.95 3.90 1x3hA16 SER 52 HB3 0.01 -0.02 0.04 -0.04 3.93 3.92 1x3hA16 THR 53 H 0.03 0.07 0.04 -0.55 8.28 7.87 1x3hA16 THR 53 HA 0.03 0.21 0.92 -0.75 4.39 4.79 1x3hA16 THR 53 HB 0.02 0.03 -0.00 -0.04 4.32 4.33 1x3hA16 THR 53 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1x3hA16 GLY 54 H 0.03 0.25 0.06 -0.55 8.43 8.22 1x3hA16 GLY 54 HA2 0.03 0.02 0.31 -0.51 4.01 3.86 1x3hA16 GLY 54 HA3 0.02 0.14 0.97 -0.51 4.01 4.64 1x3hA16 SER 55 H -0.08 0.27 0.12 -0.55 8.46 8.22 1x3hA16 SER 55 HA -0.04 0.10 0.40 -0.75 4.49 4.20 1x3hA16 SER 55 HB2 -0.15 0.04 0.10 -0.04 3.95 3.90 1x3hA16 SER 55 HB3 -0.03 0.18 -0.00 -0.04 3.93 4.04 1x3hA16 PHE 56 H -0.16 0.15 0.13 -0.55 8.34 7.91 1x3hA16 PHE 56 HA -1.11 0.20 0.87 -0.75 4.62 3.82 1x3hA16 PHE 56 HB2 -0.99 0.01 0.03 -0.04 3.15 2.17 1x3hA16 PHE 56 HB3 -0.39 0.04 -0.03 -0.04 3.06 2.64 1x3hA16 PHE 56 HD2 -0.22 0.03 -0.18 -0.04 7.28 6.86 1x3hA16 PHE 56 HE2 -0.04 0.04 -0.07 -0.04 7.38 7.28 1x3hA16 PHE 56 HZ 0.01 -0.16 0.05 -0.04 7.32 7.19 1x3hA16 PHE 57 H -0.55 0.27 0.17 -0.55 8.34 7.67 1x3hA16 PHE 57 HA -0.70 0.18 0.88 -0.75 4.62 4.22 1x3hA16 PHE 57 HB2 -1.15 -0.08 -0.02 -0.04 3.15 1.87 1x3hA16 PHE 57 HB3 -2.22 0.09 -0.08 -0.04 3.06 0.80 1x3hA16 PHE 57 HD2 -0.53 0.05 -0.17 -0.04 7.28 6.58 1x3hA16 PHE 57 HE2 -0.17 -0.07 -0.06 -0.04 7.38 7.04 1x3hA16 PHE 57 HZ -0.09 0.01 -0.06 -0.04 7.32 7.14 1x3hA16 GLU 58 H -0.09 0.20 0.06 -0.55 8.60 8.23 1x3hA16 GLU 58 HA 0.21 0.12 0.55 -0.75 4.29 4.41 1x3hA16 GLU 58 HB2 0.37 -0.03 0.02 -0.04 2.09 2.42 1x3hA16 GLU 58 HB3 0.14 0.04 0.18 -0.04 1.99 2.32 1x3hA16 GLU 58 HG2 0.17 -0.11 -0.26 -0.04 2.34 2.10 1x3hA16 GLU 58 HG3 0.21 0.03 -0.10 -0.04 2.34 2.44 1x3hA16 LEU 59 H 0.32 0.54 0.18 -0.55 8.37 8.86 1x3hA16 LEU 59 HA 0.22 0.17 0.95 -0.75 4.35 4.94 1x3hA16 LEU 59 HB2 0.58 -0.05 -0.15 -0.04 1.64 1.98 1x3hA16 LEU 59 HB3 0.41 0.03 0.15 -0.04 1.64 2.19 1x3hA16 LEU 59 HG -0.01 0.03 -0.01 -0.04 1.64 1.61 1x3hA16 LEU 59 HD13 -0.46 -0.03 -0.02 -0.04 0.93 0.38 1x3hA16 LEU 59 HD23 -0.12 0.01 -0.21 -0.04 0.89 0.53 1x3hA16 ASP 60 H 0.13 0.20 0.06 -0.55 8.40 8.25 1x3hA16 ASP 60 HA 0.09 0.05 0.30 -0.75 4.63 4.33 1x3hA16 ASP 60 HB2 0.08 -0.02 -0.15 -0.04 2.71 2.57 1x3hA16 ASP 60 HB3 0.19 0.24 0.21 -0.04 2.70 3.30 1x3hA16 GLY 61 H 0.14 0.01 -0.20 -0.55 8.43 7.84 1x3hA16 GLY 61 HA2 0.16 -0.03 0.21 -0.51 4.01 3.83 1x3hA16 GLY 61 HA3 0.13 0.12 0.36 -0.51 4.01 4.10 1x3hA16 ARG 62 H 0.16 -0.03 -0.54 -0.55 8.46 7.51 1x3hA16 ARG 62 HA -0.03 0.22 0.71 -0.75 4.34 4.49 1x3hA16 ARG 62 HB2 0.25 0.14 -0.08 -0.04 1.90 2.16 1x3hA16 ARG 62 HB3 -0.54 -0.06 -0.10 -0.04 1.80 1.06 1x3hA16 ARG 62 HG2 0.02 0.06 0.10 -0.04 1.67 1.81 1x3hA16 ARG 62 HG3 0.10 0.13 -0.25 -0.04 1.67 1.61 1x3hA16 ARG 62 HD2 0.09 0.00 -0.01 -0.04 3.22 3.26 1x3hA16 ARG 62 HD3 0.17 -0.07 -0.03 -0.04 3.22 3.25 1x3hA16 PRO 63 HA -0.33 0.04 0.45 -0.51 4.44 4.09 1x3hA16 PRO 63 HB2 -0.83 0.01 -0.18 -0.04 2.28 1.24 1x3hA16 PRO 63 HB3 -1.08 -0.05 -0.02 -0.04 2.02 0.83 1x3hA16 PRO 63 HG2 -0.43 0.24 0.11 -0.04 2.03 1.92 1x3hA16 PRO 63 HG3 -0.80 -0.01 0.04 -0.04 2.03 1.22 1x3hA16 PRO 63 HD2 -0.23 0.18 0.20 -0.04 3.68 3.79 1x3hA16 PRO 63 HD3 -0.26 0.13 0.06 -0.04 3.65 3.55 1x3hA16 PHE 64 H -0.07 0.40 0.37 -0.55 8.34 8.48 1x3hA16 PHE 64 HA 0.06 -0.02 1.01 -0.75 4.62 4.92 1x3hA16 PHE 64 HB2 0.20 0.13 0.08 -0.04 3.15 3.52 1x3hA16 PHE 64 HB3 0.18 -0.21 0.17 -0.04 3.06 3.15 1x3hA16 PHE 64 HD2 0.02 -0.11 0.12 -0.04 7.28 7.27 1x3hA16 PHE 64 HE2 -0.06 0.13 0.01 -0.04 7.38 7.42 1x3hA16 PHE 64 HZ -0.02 0.07 -0.05 -0.04 7.32 7.28 1x3hA16 CYS 65 H 0.43 0.05 0.25 -0.55 8.50 8.68 1x3hA16 CYS 65 HA 0.26 0.32 0.99 -0.75 4.58 5.40 1x3hA16 CYS 65 HB2 0.20 0.13 0.09 -0.04 2.97 3.35 1x3hA16 CYS 65 HB3 0.27 0.03 0.03 -0.04 2.97 3.27 1x3hA16 GLU 66 H 0.20 0.30 0.14 -0.55 8.60 8.70 1x3hA16 GLU 66 HA 0.31 0.07 0.28 -0.75 4.29 4.21 1x3hA16 GLU 66 HB2 0.38 0.06 0.16 -0.04 2.09 2.64 1x3hA16 GLU 66 HB3 0.24 0.00 0.05 -0.04 1.99 2.24 1x3hA16 GLU 66 HG2 0.39 0.02 -0.05 -0.04 2.34 2.66 1x3hA16 GLU 66 HG3 0.24 0.02 0.02 -0.04 2.34 2.59 1x3hA16 LEU 67 H 0.15 0.04 -0.33 -0.55 8.37 7.69 1x3hA16 LEU 67 HA 0.08 0.10 0.35 -0.75 4.35 4.13 1x3hA16 LEU 67 HB2 0.02 0.02 0.10 -0.04 1.64 1.73 1x3hA16 LEU 67 HB3 -0.06 -0.18 0.12 -0.04 1.64 1.49 1x3hA16 LEU 67 HG -0.24 0.04 -0.12 -0.04 1.64 1.28 1x3hA16 LEU 67 HD13 -0.04 0.02 0.03 -0.04 0.93 0.90 1x3hA16 LEU 67 HD23 -0.17 0.00 -0.00 -0.04 0.89 0.68 1x3hA16 HIS 68 H 0.13 0.04 0.03 -0.55 8.41 8.06 1x3hA16 HIS 68 HA 0.08 0.13 0.56 -0.75 4.63 4.65 1x3hA16 HIS 68 HB2 0.14 -0.18 0.26 -0.04 3.26 3.44 1x3hA16 HIS 68 HB3 -0.05 0.07 0.02 -0.04 3.20 3.20 1x3hA16 HIS 68 HD2 0.06 -0.15 0.15 -0.04 6.97 6.99 1x3hA16 HIS 68 HE1 -0.01 0.11 -0.03 -0.04 7.75 7.77 1x3hA16 TYR 69 H 0.33 0.46 -0.05 -0.55 8.29 8.47 1x3hA16 TYR 69 HA -0.06 0.01 0.23 -0.75 4.56 4.00 1x3hA16 TYR 69 HB2 0.26 -0.13 -0.37 -0.04 3.06 2.78 1x3hA16 TYR 69 HB3 -0.07 0.04 -0.16 -0.04 2.98 2.75 1x3hA16 TYR 69 HD2 -0.38 0.00 -0.15 -0.04 7.15 6.59 1x3hA16 TYR 69 HE2 -0.25 0.05 -0.29 -0.04 6.85 6.32 1x3hA16 HIS 70 H 0.03 0.60 -0.37 -0.55 8.41 8.12 1x3hA16 HIS 70 HA -0.20 0.01 0.42 -0.75 4.63 4.10 1x3hA16 HIS 70 HB2 0.04 0.15 0.12 -0.04 3.26 3.53 1x3hA16 HIS 70 HB3 -0.02 0.02 -0.02 -0.04 3.20 3.14 1x3hA16 HIS 70 HD2 0.08 -0.02 -0.11 -0.04 6.97 6.87 1x3hA16 HIS 70 HE1 -0.07 -0.00 -0.04 -0.04 7.75 7.60 1x3hA16 HIS 71 H 0.18 0.29 0.01 -0.55 8.41 8.35 1x3hA16 HIS 71 HA -0.01 0.03 0.29 -0.75 4.63 4.19 1x3hA16 HIS 71 HB2 0.01 0.06 0.21 -0.04 3.26 3.50 1x3hA16 HIS 71 HB3 0.03 -0.03 0.17 -0.04 3.20 3.33 1x3hA16 HIS 71 HD2 0.07 -0.04 -0.07 -0.04 6.97 6.88 1x3hA16 HIS 71 HE1 -0.01 -0.00 -0.01 -0.04 7.75 7.69 1x3hA16 ARG 72 H -0.05 0.54 -0.32 -0.55 8.46 8.08 1x3hA16 ARG 72 HA -0.23 0.02 0.43 -0.75 4.34 3.81 1x3hA16 ARG 72 HB2 -0.28 0.02 -0.02 -0.04 1.90 1.58 1x3hA16 ARG 72 HB3 -0.24 0.01 -0.10 -0.04 1.80 1.42 1x3hA16 ARG 72 HG2 -0.20 0.02 -0.03 -0.04 1.67 1.41 1x3hA16 ARG 72 HG3 -0.17 -0.06 -0.08 -0.04 1.67 1.32 1x3hA16 ARG 72 HD2 -0.76 -0.13 -0.09 -0.04 3.22 2.19 1x3hA16 ARG 72 HD3 -0.66 0.05 -0.07 -0.04 3.22 2.49 1x3hA16 ARG 73 H -0.26 0.53 -0.03 -0.55 8.46 8.15 1x3hA16 ARG 73 HA -0.23 -0.08 0.37 -0.75 4.34 3.65 1x3hA16 ARG 73 HB2 -0.25 0.08 0.29 -0.04 1.90 1.98 1x3hA16 ARG 73 HB3 -0.20 -0.05 -0.01 -0.04 1.80 1.51 1x3hA16 ARG 73 HG2 -0.51 -0.07 0.05 -0.04 1.67 1.10 1x3hA16 ARG 73 HG3 -1.22 0.13 -0.04 -0.04 1.67 0.50 1x3hA16 ARG 73 HD2 -0.75 -0.08 -0.07 -0.04 3.22 2.28 1x3hA16 ARG 73 HD3 -0.35 -0.02 -0.06 -0.04 3.22 2.74 1x3hA16 GLY 74 H -0.11 0.62 -0.31 -0.55 8.43 8.09 1x3hA16 GLY 74 HA2 -0.09 0.05 0.54 -0.51 4.01 3.99 1x3hA16 GLY 74 HA3 -0.07 -0.05 0.30 -0.51 4.01 3.68 1x3hA16 SER 75 H -0.13 0.14 0.12 -0.55 8.46 8.04 1x3hA16 SER 75 HA -0.04 0.15 0.88 -0.75 4.49 4.73 1x3hA16 SER 75 HB2 -0.41 0.16 0.17 -0.04 3.95 3.83 1x3hA16 SER 75 HB3 -0.26 -0.05 0.19 -0.04 3.93 3.78 1x3hA16 GLY 76 H -0.08 0.14 0.14 -0.55 8.43 8.09 1x3hA16 GLY 76 HA2 -0.04 0.05 0.28 -0.51 4.01 3.79 1x3hA16 GLY 76 HA3 -0.03 0.22 0.83 -0.51 4.01 4.52 1x3hA16 PRO 77 HA -0.02 0.12 0.37 -0.51 4.44 4.39 1x3hA16 PRO 77 HB2 -0.01 0.01 0.08 -0.04 2.28 2.33 1x3hA16 PRO 77 HB3 -0.01 0.03 0.11 -0.04 2.02 2.10 1x3hA16 PRO 77 HG2 -0.00 0.02 -0.06 -0.04 2.03 1.95 1x3hA16 PRO 77 HG3 -0.00 0.04 0.05 -0.04 2.03 2.07 1x3hA16 PRO 77 HD2 -0.01 0.17 0.07 -0.04 3.68 3.86 1x3hA16 PRO 77 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 1x3hA16 SER 78 H -0.05 -0.06 -1.00 -0.55 8.46 6.80 1x3hA16 SER 78 HA -0.03 -0.00 0.33 -0.75 4.49 4.03 1x3hA16 SER 78 HB2 -0.12 -0.00 0.00 -0.04 3.95 3.79 1x3hA16 SER 78 HB3 -0.12 -0.02 0.10 -0.04 3.93 3.85 1x3hA16 SER 79 H -0.02 0.14 0.17 -0.55 8.46 8.20 1x3hA16 SER 79 HA -0.03 0.20 0.90 -0.75 4.49 4.82 1x3hA16 SER 79 HB2 -0.02 0.08 0.03 -0.04 3.95 4.00 1x3hA16 SER 79 HB3 -0.01 -0.05 0.24 -0.04 3.93 4.07 1x3hA16 GLY 80 H -0.03 0.24 -0.13 -0.55 8.43 7.96 1x3hA16 GLY 80 HA2 -0.01 0.25 0.72 -0.51 4.01 4.46 1x3hA16 GLY 80 HA3 -0.02 0.04 0.11 -0.51 4.01 3.62