============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. TRP 11 1.040 -6.827 2.528 -7.250 -99.200 -91.000 TRP6 11 1.020 -6.992 0.566 -5.952 -99.200 -91.000 PHE 24 1.000 1.172 -4.672 -9.164 -99.200 -91.000 TRP 56 1.040 15.453 2.128 10.028 -99.200 -91.000 TRP6 56 1.020 14.640 4.186 10.846 -99.200 -91.000 HIS 57 0.900 14.620 5.620 6.811 -99.200 -91.000 PHE 65 1.000 -1.613 1.199 1.502 -99.200 -91.000 HIS 71 0.900 -9.481 0.790 13.267 -99.200 -91.000 TYR 72 0.840 -11.502 3.911 5.024 -99.200 -91.000 HIS 77 0.900 -9.790 -13.041 9.613 -99.200 -91.000 PHE 80 1.000 -0.178 -5.876 1.375 -99.200 -91.000 PHE 86 1.000 11.926 -5.356 3.621 -99.200 -91.000 HIS 91 0.900 5.371 -12.961 -5.790 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h67A15 MET 27 HA 0.01 -0.07 0.15 -0.75 4.52 3.85 1h67A15 MET 27 HB2 0.00 0.02 0.04 -0.04 2.15 2.16 1h67A15 MET 27 HB3 0.01 -0.07 -0.06 -0.04 2.03 1.86 1h67A15 MET 27 HG2 0.00 -0.02 -0.00 -0.04 2.63 2.57 1h67A15 MET 27 HG3 0.01 -0.03 0.01 -0.04 2.56 2.51 1h67A15 MET 27 HE3 -0.00 -0.00 0.00 -0.04 2.10 2.06 1h67A15 PRO 28 HA 0.01 -0.06 0.44 -0.51 4.44 4.32 1h67A15 PRO 28 HB2 0.01 -0.08 -0.08 -0.04 2.28 2.08 1h67A15 PRO 28 HB3 0.00 0.00 0.07 -0.04 2.02 2.06 1h67A15 PRO 28 HG2 -0.00 0.07 0.04 -0.04 2.03 2.09 1h67A15 PRO 28 HG3 -0.02 0.03 0.03 -0.04 2.03 2.03 1h67A15 PRO 28 HD2 0.00 0.37 0.13 -0.04 3.68 4.14 1h67A15 PRO 28 HD3 -0.00 0.03 0.11 -0.04 3.65 3.75 1h67A15 GLN 29 H 0.03 0.09 0.19 -0.55 8.47 8.23 1h67A15 GLN 29 HA 0.05 0.19 0.39 -0.75 4.36 4.23 1h67A15 GLN 29 HB2 0.04 -0.06 0.05 -0.04 2.15 2.15 1h67A15 GLN 29 HB3 0.03 0.12 0.14 -0.04 2.02 2.27 1h67A15 GLN 29 HG2 0.02 0.06 0.18 -0.04 2.40 2.63 1h67A15 GLN 29 HG3 0.03 -0.20 0.10 -0.04 2.39 2.28 1h67A15 GLN 29 HE21 0.02 -0.17 0.04 -0.04 6.97 6.82 1h67A15 GLN 29 HE22 0.02 0.07 0.03 -0.04 7.69 7.76 1h67A15 THR 30 H 0.04 0.07 -0.05 -0.55 8.28 7.79 1h67A15 THR 30 HA 0.05 -0.07 0.27 -0.75 4.39 3.88 1h67A15 THR 30 HB 0.03 0.03 -0.09 -0.04 4.32 4.25 1h67A15 THR 30 HG23 0.08 0.10 -0.37 -0.04 1.22 0.99 1h67A15 GLU 31 H 0.06 0.00 -0.44 -0.55 8.60 7.68 1h67A15 GLU 31 HA 0.12 0.22 0.46 -0.75 4.29 4.33 1h67A15 GLU 31 HB2 0.04 -0.09 0.06 -0.04 2.09 2.06 1h67A15 GLU 31 HB3 0.05 0.01 -0.00 -0.04 1.99 2.01 1h67A15 GLU 31 HG2 0.08 0.10 -0.02 -0.04 2.34 2.46 1h67A15 GLU 31 HG3 0.06 -0.08 -0.10 -0.04 2.34 2.18 1h67A15 ARG 32 H 0.03 0.07 -0.03 -0.55 8.46 7.97 1h67A15 ARG 32 HA -0.05 0.14 0.47 -0.75 4.34 4.14 1h67A15 ARG 32 HB2 -0.01 0.03 0.09 -0.04 1.90 1.96 1h67A15 ARG 32 HB3 0.01 -0.02 0.06 -0.04 1.80 1.80 1h67A15 ARG 32 HG2 -0.01 0.01 -0.20 -0.04 1.67 1.43 1h67A15 ARG 32 HG3 -0.04 0.02 0.04 -0.04 1.67 1.65 1h67A15 ARG 32 HD2 -0.00 0.01 -0.03 -0.04 3.22 3.15 1h67A15 ARG 32 HD3 -0.01 0.04 -0.03 -0.04 3.22 3.18 1h67A15 GLN 33 H 0.06 0.02 -0.28 -0.55 8.47 7.73 1h67A15 GLN 33 HA 0.08 0.06 0.32 -0.75 4.36 4.06 1h67A15 GLN 33 HB2 0.11 0.11 -0.04 -0.04 2.15 2.29 1h67A15 GLN 33 HB3 0.11 0.07 0.02 -0.04 2.02 2.18 1h67A15 GLN 33 HG2 0.05 0.05 -0.00 -0.04 2.40 2.45 1h67A15 GLN 33 HG3 0.05 -0.15 0.01 -0.04 2.39 2.26 1h67A15 GLN 33 HE21 0.02 0.00 -0.01 -0.04 6.97 6.94 1h67A15 GLN 33 HE22 0.01 0.05 -0.01 -0.04 7.69 7.70 1h67A15 LEU 34 H 0.15 0.20 -0.88 -0.55 8.37 7.29 1h67A15 LEU 34 HA 0.52 0.06 0.34 -0.75 4.35 4.51 1h67A15 LEU 34 HB2 0.18 0.07 0.13 -0.04 1.64 1.98 1h67A15 LEU 34 HB3 0.24 -0.09 0.03 -0.04 1.64 1.78 1h67A15 LEU 34 HG 0.21 0.21 0.32 -0.04 1.64 2.33 1h67A15 LEU 34 HD13 0.25 -0.06 0.11 -0.04 0.93 1.19 1h67A15 LEU 34 HD23 0.45 -0.03 -0.00 -0.04 0.89 1.27 1h67A15 ARG 35 H 0.02 0.33 -0.16 -0.55 8.46 8.11 1h67A15 ARG 35 HA 0.07 0.01 0.42 -0.75 4.34 4.10 1h67A15 ARG 35 HB2 -0.03 0.01 0.00 -0.04 1.90 1.84 1h67A15 ARG 35 HB3 -0.18 -0.01 0.11 -0.04 1.80 1.68 1h67A15 ARG 35 HG2 -0.06 0.40 0.20 -0.04 1.67 2.18 1h67A15 ARG 35 HG3 -0.01 -0.07 0.03 -0.04 1.67 1.58 1h67A15 ARG 35 HD2 -0.07 -0.01 0.02 -0.04 3.22 3.13 1h67A15 ARG 35 HD3 -0.07 0.00 -0.01 -0.04 3.22 3.10 1h67A15 VAL 36 H 0.06 0.18 -0.15 -0.55 8.24 7.78 1h67A15 VAL 36 HA 0.05 0.03 0.32 -0.75 4.13 3.78 1h67A15 VAL 36 HB 0.10 0.07 0.08 -0.04 2.12 2.33 1h67A15 VAL 36 HG13 0.07 0.01 -0.05 -0.04 0.97 0.95 1h67A15 VAL 36 HG23 0.03 -0.02 0.00 -0.04 0.95 0.92 1h67A15 TRP 37 H 0.28 0.54 -0.31 -0.55 7.97 7.93 1h67A15 TRP 37 HA 0.03 0.07 0.40 -0.75 4.62 4.36 1h67A15 TRP 37 HB2 0.04 -0.01 0.04 -0.04 3.23 3.25 1h67A15 TRP 37 HB3 0.05 0.12 0.17 -0.04 3.23 3.53 1h67A15 TRP 37 HD1 0.04 -0.02 -0.31 -0.04 7.22 6.88 1h67A15 TRP 37 HE1 0.05 0.02 -0.09 -0.04 10.20 10.14 1h67A15 TRP 37 HE3 0.08 -0.03 -0.01 -0.04 7.59 7.59 1h67A15 TRP 37 HZ2 0.10 0.00 -0.06 -0.04 7.44 7.45 1h67A15 TRP 37 HZ3 0.10 -0.04 -0.05 -0.04 7.13 7.10 1h67A15 TRP 37 HH2 0.11 -0.01 0.02 -0.04 7.19 7.27 1h67A15 ILE 38 H -0.43 0.49 0.10 -0.55 8.25 7.86 1h67A15 ILE 38 HA -0.55 0.05 0.41 -0.75 4.18 3.33 1h67A15 ILE 38 HB -0.32 0.03 0.15 -0.04 1.89 1.71 1h67A15 ILE 38 HG12 -1.42 0.00 0.05 -0.04 1.49 0.09 1h67A15 ILE 38 HG13 -1.50 0.14 0.16 -0.04 1.21 -0.03 1h67A15 ILE 38 HG23 -0.29 -0.04 -0.08 -0.04 0.93 0.49 1h67A15 ILE 38 HD13 -0.48 -0.03 0.00 -0.04 0.88 0.33 1h67A15 GLU 39 H -0.07 0.51 -0.10 -0.55 8.60 8.39 1h67A15 GLU 39 HA -0.05 -0.04 0.48 -0.75 4.29 3.93 1h67A15 GLU 39 HB2 0.01 0.14 0.05 -0.04 2.09 2.24 1h67A15 GLU 39 HB3 -0.01 -0.09 -0.12 -0.04 1.99 1.73 1h67A15 GLU 39 HG2 -0.02 0.11 0.20 -0.04 2.34 2.59 1h67A15 GLU 39 HG3 -0.01 -0.01 0.14 -0.04 2.34 2.42 1h67A15 GLY 40 H 0.05 0.37 -0.43 -0.55 8.43 7.88 1h67A15 GLY 40 HA2 0.08 0.11 0.31 -0.51 4.01 4.00 1h67A15 GLY 40 HA3 0.04 -0.04 0.36 -0.51 4.01 3.85 1h67A15 ALA 41 H 0.08 0.40 -0.19 -0.55 8.40 8.14 1h67A15 ALA 41 HA 0.08 0.02 0.37 -0.75 4.34 4.06 1h67A15 ALA 41 HB3 0.09 0.01 0.13 -0.04 1.41 1.60 1h67A15 THR 42 H -0.02 0.21 -0.01 -0.55 8.28 7.92 1h67A15 THR 42 HA -0.01 0.13 0.55 -0.75 4.39 4.31 1h67A15 THR 42 HB -0.03 -0.01 -0.04 -0.04 4.32 4.19 1h67A15 THR 42 HG23 -0.05 0.01 -0.03 -0.04 1.22 1.11 1h67A15 GLY 43 H -0.02 0.14 0.07 -0.55 8.43 8.07 1h67A15 GLY 43 HA2 -0.00 0.18 0.90 -0.51 4.01 4.57 1h67A15 GLY 43 HA3 -0.00 0.10 0.27 -0.51 4.01 3.87 1h67A15 ARG 44 H -0.02 0.22 0.24 -0.55 8.46 8.34 1h67A15 ARG 44 HA -0.02 0.21 0.88 -0.75 4.34 4.66 1h67A15 ARG 44 HB2 -0.04 -0.09 0.08 -0.04 1.90 1.80 1h67A15 ARG 44 HB3 -0.03 0.01 -0.01 -0.04 1.80 1.73 1h67A15 ARG 44 HG2 -0.03 -0.03 -0.42 -0.04 1.67 1.15 1h67A15 ARG 44 HG3 -0.04 -0.04 -0.12 -0.04 1.67 1.43 1h67A15 ARG 44 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 1h67A15 ARG 44 HD3 -0.02 0.45 -0.24 -0.04 3.22 3.37 1h67A15 ARG 45 H -0.01 0.25 -0.00 -0.55 8.46 8.14 1h67A15 ARG 45 HA -0.01 0.17 0.51 -0.75 4.34 4.26 1h67A15 ARG 45 HB2 -0.01 0.03 0.04 -0.04 1.90 1.92 1h67A15 ARG 45 HB3 -0.01 0.01 0.13 -0.04 1.80 1.89 1h67A15 ARG 45 HG2 -0.01 0.02 -0.07 -0.04 1.67 1.57 1h67A15 ARG 45 HG3 -0.01 0.03 -0.02 -0.04 1.67 1.63 1h67A15 ARG 45 HD2 -0.00 -0.02 -0.05 -0.04 3.22 3.10 1h67A15 ARG 45 HD3 -0.00 0.01 -0.21 -0.04 3.22 2.98 1h67A15 ILE 46 H -0.02 0.25 -1.07 -0.55 8.25 6.86 1h67A15 ILE 46 HA -0.03 0.00 0.23 -0.75 4.18 3.63 1h67A15 ILE 46 HB 0.03 0.17 -0.08 -0.04 1.89 1.96 1h67A15 ILE 46 HG12 -0.03 -0.04 -0.07 -0.04 1.49 1.32 1h67A15 ILE 46 HG13 0.01 0.08 -0.19 -0.04 1.21 1.07 1h67A15 ILE 46 HG23 -0.00 -0.03 -0.29 -0.04 0.93 0.57 1h67A15 ILE 46 HD13 0.18 0.04 -0.04 -0.04 0.88 1.02 1h67A15 GLY 47 H -0.00 0.58 0.33 -0.55 8.43 8.79 1h67A15 GLY 47 HA2 -0.01 0.01 0.39 -0.51 4.01 3.88 1h67A15 GLY 47 HA3 -0.01 0.08 0.28 -0.51 4.01 3.85 1h67A15 ASP 48 H 0.00 -0.02 0.01 -0.55 8.40 7.85 1h67A15 ASP 48 HA -0.00 0.14 0.47 -0.75 4.63 4.49 1h67A15 ASP 48 HB2 -0.01 0.29 0.03 -0.04 2.71 2.98 1h67A15 ASP 48 HB3 -0.01 -0.16 -0.04 -0.04 2.70 2.45 1h67A15 ASN 49 H 0.00 0.04 0.06 -0.55 8.53 8.08 1h67A15 ASN 49 HA 0.01 0.23 0.52 -0.75 4.76 4.77 1h67A15 ASN 49 HB2 -0.01 -0.13 0.18 -0.04 2.88 2.88 1h67A15 ASN 49 HB3 -0.01 -0.09 0.25 -0.04 2.79 2.91 1h67A15 ASN 49 HD21 -0.03 -0.04 0.08 -0.04 7.03 6.99 1h67A15 ASN 49 HD22 -0.02 0.10 0.02 -0.04 7.74 7.80 1h67A15 PHE 50 H 0.03 -0.12 0.14 -0.55 8.34 7.83 1h67A15 PHE 50 HA -0.07 0.17 0.48 -0.75 4.62 4.44 1h67A15 PHE 50 HB2 -0.06 0.26 -0.14 -0.04 3.15 3.17 1h67A15 PHE 50 HB3 -0.09 -0.09 0.02 -0.04 3.06 2.86 1h67A15 PHE 50 HD2 -0.07 -0.01 0.02 -0.04 7.28 7.18 1h67A15 PHE 50 HE2 -0.05 0.01 -0.04 -0.04 7.38 7.25 1h67A15 PHE 50 HZ -0.03 0.04 -0.04 -0.04 7.32 7.25 1h67A15 MET 51 H -0.06 0.11 0.21 -0.55 8.47 8.18 1h67A15 MET 51 HA -0.39 0.20 0.69 -0.75 4.52 4.27 1h67A15 MET 51 HB2 -0.20 -0.01 0.17 -0.04 2.15 2.07 1h67A15 MET 51 HB3 -0.22 0.12 0.09 -0.04 2.03 1.98 1h67A15 MET 51 HG2 -0.12 -0.09 0.10 -0.04 2.63 2.47 1h67A15 MET 51 HG3 -0.29 0.08 0.07 -0.04 2.56 2.38 1h67A15 MET 51 HE3 0.15 0.01 -0.01 -0.04 2.10 2.21 1h67A15 ASP 52 H -0.10 0.01 0.15 -0.55 8.40 7.91 1h67A15 ASP 52 HA -0.07 0.25 0.39 -0.75 4.63 4.45 1h67A15 ASP 52 HB2 -0.05 -0.17 0.11 -0.04 2.71 2.56 1h67A15 ASP 52 HB3 -0.05 0.13 0.02 -0.04 2.70 2.77 1h67A15 GLY 53 H -0.06 -0.10 -0.41 -0.55 8.43 7.31 1h67A15 GLY 53 HA2 -0.05 0.02 0.09 -0.51 4.01 3.56 1h67A15 GLY 53 HA3 -0.04 0.15 0.30 -0.51 4.01 3.91 1h67A15 LEU 54 H -0.14 0.21 -0.43 -0.55 8.37 7.46 1h67A15 LEU 54 HA -0.12 -0.07 0.39 -0.75 4.35 3.80 1h67A15 LEU 54 HB2 -0.18 0.19 0.11 -0.04 1.64 1.72 1h67A15 LEU 54 HB3 -0.12 -0.07 0.04 -0.04 1.64 1.44 1h67A15 LEU 54 HG -0.31 0.34 0.22 -0.04 1.64 1.84 1h67A15 LEU 54 HD13 -0.45 -0.03 0.03 -0.04 0.93 0.44 1h67A15 LEU 54 HD23 -0.21 -0.04 0.01 -0.04 0.89 0.61 1h67A15 LYS 55 H -0.04 0.37 -0.38 -0.55 8.42 7.81 1h67A15 LYS 55 HA 0.07 -0.05 0.23 -0.75 4.32 3.82 1h67A15 LYS 55 HB2 0.08 0.12 0.04 -0.04 1.87 2.07 1h67A15 LYS 55 HB3 0.27 -0.07 -0.01 -0.04 1.79 1.94 1h67A15 LYS 55 HG2 0.06 -0.10 -0.37 -0.04 1.46 1.01 1h67A15 LYS 55 HG3 -0.02 0.04 0.11 -0.04 1.46 1.55 1h67A15 LYS 55 HD2 0.01 0.02 0.20 -0.04 1.69 1.89 1h67A15 LYS 55 HD3 -0.05 0.01 0.08 -0.04 1.68 1.68 1h67A15 LYS 55 HE2 -0.03 -0.16 0.20 -0.04 2.99 2.96 1h67A15 LYS 55 HE3 0.05 -0.03 0.05 -0.04 2.99 3.01 1h67A15 ASP 56 H -0.01 0.31 -0.42 -0.55 8.40 7.73 1h67A15 ASP 56 HA -0.01 -0.02 0.31 -0.75 4.63 4.16 1h67A15 ASP 56 HB2 -0.04 0.02 0.01 -0.04 2.71 2.66 1h67A15 ASP 56 HB3 -0.02 0.02 0.09 -0.04 2.70 2.74 1h67A15 GLY 57 H -0.05 0.39 -0.37 -0.55 8.43 7.85 1h67A15 GLY 57 HA2 -0.04 0.11 0.43 -0.51 4.01 4.00 1h67A15 GLY 57 HA3 -0.08 -0.10 0.28 -0.51 4.01 3.60 1h67A15 VAL 58 H -0.12 -0.11 0.06 -0.55 8.24 7.52 1h67A15 VAL 58 HA -0.09 0.24 0.67 -0.75 4.13 4.20 1h67A15 VAL 58 HB -0.08 -0.13 0.01 -0.04 2.12 1.88 1h67A15 VAL 58 HG13 -0.06 0.03 -0.12 -0.04 0.97 0.77 1h67A15 VAL 58 HG23 -0.07 0.04 -0.46 -0.04 0.95 0.42 1h67A15 ILE 59 H -0.12 0.14 0.14 -0.55 8.25 7.86 1h67A15 ILE 59 HA -0.11 0.22 0.46 -0.75 4.18 4.00 1h67A15 ILE 59 HB -0.14 -0.07 0.10 -0.04 1.89 1.74 1h67A15 ILE 59 HG12 -0.07 0.10 -0.01 -0.04 1.49 1.47 1h67A15 ILE 59 HG13 -0.08 -0.04 0.06 -0.04 1.21 1.11 1h67A15 ILE 59 HG23 -0.12 0.03 -0.07 -0.04 0.93 0.73 1h67A15 ILE 59 HD13 -0.06 0.03 -0.01 -0.04 0.88 0.80 1h67A15 LEU 60 H -0.25 0.00 -0.03 -0.55 8.37 7.55 1h67A15 LEU 60 HA -0.44 0.17 0.45 -0.75 4.35 3.77 1h67A15 LEU 60 HB2 -0.60 -0.05 0.07 -0.04 1.64 1.02 1h67A15 LEU 60 HB3 -1.71 0.09 -0.01 -0.04 1.64 -0.04 1h67A15 LEU 60 HG -0.27 -0.09 0.08 -0.04 1.64 1.33 1h67A15 LEU 60 HD13 -0.05 0.04 0.00 -0.04 0.93 0.88 1h67A15 LEU 60 HD23 -0.27 0.03 -0.02 -0.04 0.89 0.59 1h67A15 CYS 61 H -0.31 -0.02 -0.37 -0.55 8.50 7.24 1h67A15 CYS 61 HA -0.14 0.06 0.30 -0.75 4.58 4.05 1h67A15 CYS 61 HB2 -0.04 -0.01 -0.04 -0.04 2.97 2.84 1h67A15 CYS 61 HB3 -0.11 -0.04 -0.13 -0.04 2.97 2.65 1h67A15 GLU 62 H -0.14 0.27 -0.53 -0.55 8.60 7.66 1h67A15 GLU 62 HA -0.05 0.07 0.38 -0.75 4.29 3.94 1h67A15 GLU 62 HB2 -0.09 0.06 0.19 -0.04 2.09 2.20 1h67A15 GLU 62 HB3 -0.05 0.01 0.00 -0.04 1.99 1.91 1h67A15 GLU 62 HG2 -0.07 0.08 0.04 -0.04 2.34 2.35 1h67A15 GLU 62 HG3 -0.06 -0.08 -0.04 -0.04 2.34 2.12 1h67A15 LEU 63 H -0.15 0.22 -0.33 -0.55 8.37 7.57 1h67A15 LEU 63 HA 0.00 0.09 0.47 -0.75 4.35 4.15 1h67A15 LEU 63 HB2 -0.12 0.01 0.15 -0.04 1.64 1.64 1h67A15 LEU 63 HB3 -0.17 0.05 0.27 -0.04 1.64 1.75 1h67A15 LEU 63 HG 0.16 0.01 -0.31 -0.04 1.64 1.46 1h67A15 LEU 63 HD13 0.22 0.01 0.05 -0.04 0.93 1.17 1h67A15 LEU 63 HD23 -0.26 -0.03 0.01 -0.04 0.89 0.56 1h67A15 ILE 64 H -0.01 0.55 -0.00 -0.55 8.25 8.24 1h67A15 ILE 64 HA 0.16 0.00 0.41 -0.75 4.18 3.99 1h67A15 ILE 64 HB 0.57 -0.04 0.09 -0.04 1.89 2.48 1h67A15 ILE 64 HG12 0.09 0.01 -0.04 -0.04 1.49 1.51 1h67A15 ILE 64 HG13 -0.00 0.07 -0.19 -0.04 1.21 1.06 1h67A15 ILE 64 HG23 0.13 -0.00 0.02 -0.04 0.93 1.04 1h67A15 ILE 64 HD13 -0.01 -0.03 0.03 -0.04 0.88 0.83 1h67A15 ASN 65 H 0.02 0.28 -0.41 -0.55 8.53 7.87 1h67A15 ASN 65 HA -0.01 0.06 0.41 -0.75 4.76 4.47 1h67A15 ASN 65 HB2 -0.00 0.24 0.08 -0.04 2.88 3.15 1h67A15 ASN 65 HB3 -0.00 -0.05 0.07 -0.04 2.79 2.77 1h67A15 ASN 65 HD21 -0.02 -0.01 0.11 -0.04 7.03 7.06 1h67A15 ASN 65 HD22 -0.01 -0.07 -0.04 -0.04 7.74 7.58 1h67A15 LYS 66 H 0.03 0.32 -0.64 -0.55 8.42 7.58 1h67A15 LYS 66 HA 0.02 0.01 0.42 -0.75 4.32 4.02 1h67A15 LYS 66 HB2 0.09 0.12 0.19 -0.04 1.87 2.22 1h67A15 LYS 66 HB3 0.06 -0.06 0.01 -0.04 1.79 1.77 1h67A15 LYS 66 HG2 0.03 0.12 0.12 -0.04 1.46 1.69 1h67A15 LYS 66 HG3 0.06 -0.08 0.04 -0.04 1.46 1.44 1h67A15 LYS 66 HD2 0.02 -0.00 -0.06 -0.04 1.69 1.61 1h67A15 LYS 66 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 1h67A15 LYS 66 HE2 0.02 -0.04 0.00 -0.04 2.99 2.94 1h67A15 LYS 66 HE3 0.04 0.03 0.01 -0.04 2.99 3.02 1h67A15 LEU 67 H 0.05 0.15 -0.00 -0.55 8.37 8.03 1h67A15 LEU 67 HA 0.04 0.05 0.49 -0.75 4.35 4.17 1h67A15 LEU 67 HB2 -0.01 -0.06 0.16 -0.04 1.64 1.70 1h67A15 LEU 67 HB3 0.07 -0.02 0.00 -0.04 1.64 1.65 1h67A15 LEU 67 HG 0.17 0.06 0.05 -0.04 1.64 1.88 1h67A15 LEU 67 HD13 0.28 -0.03 -0.04 -0.04 0.93 1.10 1h67A15 LEU 67 HD23 0.10 0.00 -0.03 -0.04 0.89 0.93 1h67A15 GLN 68 H -0.13 0.50 0.12 -0.55 8.47 8.42 1h67A15 GLN 68 HA -0.30 0.20 0.82 -0.75 4.36 4.32 1h67A15 GLN 68 HB2 -1.05 -0.06 -0.03 -0.04 2.15 0.97 1h67A15 GLN 68 HB3 -0.26 -0.11 -0.03 -0.04 2.02 1.57 1h67A15 GLN 68 HG2 -0.13 0.14 -0.31 -0.04 2.40 2.06 1h67A15 GLN 68 HG3 -0.32 0.02 0.01 -0.04 2.39 2.06 1h67A15 GLN 68 HE21 0.08 -0.02 0.02 -0.04 6.97 7.01 1h67A15 GLN 68 HE22 0.05 0.04 -0.05 -0.04 7.69 7.70 1h67A15 PRO 69 HA -0.02 0.13 0.47 -0.51 4.44 4.52 1h67A15 PRO 69 HB2 0.00 -0.03 -0.04 -0.04 2.28 2.18 1h67A15 PRO 69 HB3 0.00 0.06 0.08 -0.04 2.02 2.12 1h67A15 PRO 69 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1h67A15 PRO 69 HG3 0.02 0.03 0.08 -0.04 2.03 2.12 1h67A15 PRO 69 HD2 -0.06 0.05 0.20 -0.04 3.68 3.83 1h67A15 PRO 69 HD3 -0.02 0.27 0.20 -0.04 3.65 4.06 1h67A15 GLY 70 H -0.01 0.18 0.18 -0.55 8.43 8.24 1h67A15 GLY 70 HA2 0.00 0.04 0.34 -0.51 4.01 3.88 1h67A15 GLY 70 HA3 -0.00 -0.01 0.27 -0.51 4.01 3.76 1h67A15 SER 71 H -0.01 0.17 -0.21 -0.55 8.46 7.87 1h67A15 SER 71 HA 0.01 0.16 0.45 -0.75 4.49 4.35 1h67A15 SER 71 HB2 0.02 -0.06 -0.10 -0.04 3.95 3.77 1h67A15 SER 71 HB3 0.04 -0.07 -0.10 -0.04 3.93 3.75 1h67A15 VAL 72 H 0.01 0.20 0.02 -0.55 8.24 7.92 1h67A15 VAL 72 HA 0.01 0.10 0.68 -0.75 4.13 4.17 1h67A15 VAL 72 HB -0.00 0.14 -0.08 -0.04 2.12 2.14 1h67A15 VAL 72 HG13 -0.01 -0.03 -0.05 -0.04 0.97 0.83 1h67A15 VAL 72 HG23 0.06 -0.05 -0.36 -0.04 0.95 0.56 1h67A15 GLN 73 H -0.01 -0.07 0.12 -0.55 8.47 7.97 1h67A15 GLN 73 HA -0.01 0.26 0.76 -0.75 4.36 4.61 1h67A15 GLN 73 HB2 -0.01 -0.06 -0.01 -0.04 2.15 2.03 1h67A15 GLN 73 HB3 -0.01 0.05 -0.03 -0.04 2.02 1.99 1h67A15 GLN 73 HG2 -0.01 0.11 -0.10 -0.04 2.40 2.36 1h67A15 GLN 73 HG3 -0.00 -0.09 -0.63 -0.04 2.39 1.63 1h67A15 GLN 73 HE21 -0.00 0.02 -0.03 -0.04 6.97 6.92 1h67A15 GLN 73 HE22 -0.00 0.00 -0.04 -0.04 7.69 7.62 1h67A15 LYS 74 H -0.01 -0.03 0.15 -0.55 8.42 7.96 1h67A15 LYS 74 HA -0.03 0.13 0.38 -0.75 4.32 4.04 1h67A15 LYS 74 HB2 -0.01 0.04 0.13 -0.04 1.87 1.99 1h67A15 LYS 74 HB3 -0.02 -0.11 0.15 -0.04 1.79 1.77 1h67A15 LYS 74 HG2 -0.02 -0.00 -0.01 -0.04 1.46 1.38 1h67A15 LYS 74 HG3 -0.07 -0.02 -0.26 -0.04 1.46 1.07 1h67A15 LYS 74 HD2 -0.04 0.08 0.04 -0.04 1.69 1.73 1h67A15 LYS 74 HD3 -0.01 0.01 0.01 -0.04 1.68 1.65 1h67A15 LYS 74 HE2 -0.08 -0.02 -0.04 -0.04 2.99 2.81 1h67A15 LYS 74 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.95 1h67A15 VAL 75 H -0.04 -0.05 -0.10 -0.55 8.24 7.50 1h67A15 VAL 75 HA -0.06 0.03 0.30 -0.75 4.13 3.64 1h67A15 VAL 75 HB -0.05 0.20 -0.04 -0.04 2.12 2.18 1h67A15 VAL 75 HG13 -0.07 0.03 0.00 -0.04 0.97 0.89 1h67A15 VAL 75 HG23 -0.04 0.01 -0.32 -0.04 0.95 0.56 1h67A15 ASN 76 H -0.11 -0.06 -0.06 -0.55 8.53 7.76 1h67A15 ASN 76 HA -0.22 0.03 0.33 -0.75 4.76 4.15 1h67A15 ASN 76 HB2 -0.24 0.09 0.07 -0.04 2.88 2.76 1h67A15 ASN 76 HB3 -0.64 -0.02 0.03 -0.04 2.79 2.12 1h67A15 ASN 76 HD21 -0.10 0.08 0.09 -0.04 7.03 7.06 1h67A15 ASN 76 HD22 -0.03 -0.01 0.01 -0.04 7.74 7.66 1h67A15 ASP 77 H -0.23 0.04 0.18 -0.55 8.40 7.85 1h67A15 ASP 77 HA -0.09 0.16 0.42 -0.75 4.63 4.37 1h67A15 ASP 77 HB2 -0.10 -0.11 0.10 -0.04 2.71 2.56 1h67A15 ASP 77 HB3 -0.06 0.05 -0.01 -0.04 2.70 2.64 1h67A15 PRO 78 HA -0.05 -0.00 0.39 -0.51 4.44 4.27 1h67A15 PRO 78 HB2 -0.02 -0.01 0.06 -0.04 2.28 2.27 1h67A15 PRO 78 HB3 -0.04 0.09 0.13 -0.04 2.02 2.15 1h67A15 PRO 78 HG2 -0.03 0.01 0.14 -0.04 2.03 2.11 1h67A15 PRO 78 HG3 -0.04 -0.02 0.05 -0.04 2.03 1.97 1h67A15 PRO 78 HD2 -0.05 0.05 0.18 -0.04 3.68 3.81 1h67A15 PRO 78 HD3 -0.07 0.27 0.14 -0.04 3.65 3.95 1h67A15 VAL 79 H -0.03 0.08 0.23 -0.55 8.24 7.97 1h67A15 VAL 79 HA -0.03 0.15 0.62 -0.75 4.13 4.12 1h67A15 VAL 79 HB 0.02 -0.08 0.05 -0.04 2.12 2.08 1h67A15 VAL 79 HG13 -0.03 -0.01 -0.07 -0.04 0.97 0.81 1h67A15 VAL 79 HG23 -0.00 0.06 -0.28 -0.04 0.95 0.69 1h67A15 GLN 80 H -0.32 0.17 0.22 -0.55 8.47 8.00 1h67A15 GLN 80 HA -0.21 0.21 0.73 -0.75 4.36 4.34 1h67A15 GLN 80 HB2 -2.29 -0.05 0.17 -0.04 2.15 -0.06 1h67A15 GLN 80 HB3 -0.66 -0.05 0.13 -0.04 2.02 1.40 1h67A15 GLN 80 HG2 -0.56 0.02 0.05 -0.04 2.40 1.87 1h67A15 GLN 80 HG3 -0.49 0.05 0.05 -0.04 2.39 1.96 1h67A15 GLN 80 HE21 0.18 0.01 0.02 -0.04 6.97 7.14 1h67A15 GLN 80 HE22 0.07 0.04 0.02 -0.04 7.69 7.78 1h67A15 ASN 81 H -0.03 0.23 0.20 -0.55 8.53 8.39 1h67A15 ASN 81 HA -0.01 0.14 0.37 -0.75 4.76 4.50 1h67A15 ASN 81 HB2 0.09 0.05 0.04 -0.04 2.88 3.02 1h67A15 ASN 81 HB3 0.13 0.09 0.15 -0.04 2.79 3.12 1h67A15 ASN 81 HD21 0.11 0.04 -0.08 -0.04 7.03 7.06 1h67A15 ASN 81 HD22 0.15 0.03 -0.00 -0.04 7.74 7.88 1h67A15 TRP 82 H 0.18 0.09 -0.14 -0.55 7.97 7.55 1h67A15 TRP 82 HA -0.12 0.11 0.47 -0.75 4.62 4.33 1h67A15 TRP 82 HB2 -0.02 0.06 0.03 -0.04 3.23 3.26 1h67A15 TRP 82 HB3 -0.05 0.04 0.07 -0.04 3.23 3.24 1h67A15 TRP 82 HD1 -0.11 -0.05 0.07 -0.04 7.22 7.09 1h67A15 TRP 82 HE1 -0.18 0.04 0.03 -0.04 10.20 10.06 1h67A15 TRP 82 HE3 0.07 -0.01 -0.15 -0.04 7.59 7.47 1h67A15 TRP 82 HZ2 0.06 0.03 0.01 -0.04 7.44 7.50 1h67A15 TRP 82 HZ3 0.09 0.03 -0.03 -0.04 7.13 7.17 1h67A15 TRP 82 HH2 0.16 0.04 -0.01 -0.04 7.19 7.34 1h67A15 HIS 83 H -0.83 0.05 -0.40 -0.55 8.41 6.69 1h67A15 HIS 83 HA -0.55 0.04 0.38 -0.75 4.63 3.75 1h67A15 HIS 83 HB2 -0.46 0.10 0.25 -0.04 3.26 3.12 1h67A15 HIS 83 HB3 -0.36 0.21 -0.10 -0.04 3.20 2.91 1h67A15 HIS 83 HD2 -2.69 -0.03 -0.05 -0.04 6.97 4.16 1h67A15 HIS 83 HE1 -0.22 0.05 0.04 -0.04 7.75 7.57 1h67A15 LYS 84 H -0.14 0.33 -0.11 -0.55 8.42 7.95 1h67A15 LYS 84 HA -0.07 0.35 0.45 -0.75 4.32 4.30 1h67A15 LYS 84 HB2 -0.15 -0.02 0.07 -0.04 1.87 1.73 1h67A15 LYS 84 HB3 -0.03 0.41 -0.03 -0.04 1.79 2.10 1h67A15 LYS 84 HG2 -0.03 0.10 0.10 -0.04 1.46 1.59 1h67A15 LYS 84 HG3 -0.06 -0.07 0.01 -0.04 1.46 1.30 1h67A15 LYS 84 HD2 0.12 -0.01 -0.12 -0.04 1.69 1.64 1h67A15 LYS 84 HD3 0.08 -0.04 -0.32 -0.04 1.68 1.35 1h67A15 LYS 84 HE2 0.00 -0.01 -0.10 -0.04 2.99 2.85 1h67A15 LYS 84 HE3 0.01 -0.02 -0.25 -0.04 2.99 2.69 1h67A15 LEU 85 H -0.20 0.35 -0.16 -0.55 8.37 7.80 1h67A15 LEU 85 HA -0.12 -0.00 0.41 -0.75 4.35 3.88 1h67A15 LEU 85 HB2 -0.06 0.07 0.14 -0.04 1.64 1.75 1h67A15 LEU 85 HB3 -0.08 -0.07 0.03 -0.04 1.64 1.48 1h67A15 LEU 85 HG -0.67 0.29 0.15 -0.04 1.64 1.36 1h67A15 LEU 85 HD13 -0.21 -0.04 -0.06 -0.04 0.93 0.58 1h67A15 LEU 85 HD23 -0.56 -0.03 0.02 -0.04 0.89 0.28 1h67A15 GLU 86 H -0.00 0.53 -0.34 -0.55 8.60 8.24 1h67A15 GLU 86 HA 0.05 0.01 0.50 -0.75 4.29 4.09 1h67A15 GLU 86 HB2 0.16 0.05 0.14 -0.04 2.09 2.40 1h67A15 GLU 86 HB3 0.02 0.14 0.20 -0.04 1.99 2.31 1h67A15 GLU 86 HG2 0.04 -0.04 -0.11 -0.04 2.34 2.18 1h67A15 GLU 86 HG3 0.08 -0.02 0.07 -0.04 2.34 2.43 1h67A15 ASN 87 H -0.03 0.55 -0.01 -0.55 8.53 8.49 1h67A15 ASN 87 HA -0.00 -0.06 0.49 -0.75 4.76 4.44 1h67A15 ASN 87 HB2 -0.04 0.21 0.33 -0.04 2.88 3.33 1h67A15 ASN 87 HB3 -0.04 -0.08 0.18 -0.04 2.79 2.81 1h67A15 ASN 87 HD21 -0.08 0.07 0.07 -0.04 7.03 7.05 1h67A15 ASN 87 HD22 -0.14 -0.09 0.02 -0.04 7.74 7.48 1h67A15 ILE 88 H 0.01 0.65 -0.16 -0.55 8.25 8.20 1h67A15 ILE 88 HA 0.15 -0.03 0.44 -0.75 4.18 3.99 1h67A15 ILE 88 HB 0.06 0.08 0.16 -0.04 1.89 2.15 1h67A15 ILE 88 HG12 0.08 -0.10 0.00 -0.04 1.49 1.44 1h67A15 ILE 88 HG13 0.02 0.53 0.07 -0.04 1.21 1.78 1h67A15 ILE 88 HG23 0.21 -0.06 -0.05 -0.04 0.93 0.99 1h67A15 ILE 88 HD13 0.09 0.00 0.00 -0.04 0.88 0.93 1h67A15 GLY 89 H 0.04 0.55 -0.17 -0.55 8.43 8.31 1h67A15 GLY 89 HA2 0.02 0.12 0.37 -0.51 4.01 4.01 1h67A15 GLY 89 HA3 0.02 -0.08 0.43 -0.51 4.01 3.86 1h67A15 ASN 90 H 0.05 0.44 -0.21 -0.55 8.53 8.26 1h67A15 ASN 90 HA 0.02 0.06 0.45 -0.75 4.76 4.55 1h67A15 ASN 90 HB2 0.05 0.06 0.16 -0.04 2.88 3.12 1h67A15 ASN 90 HB3 0.04 0.14 0.09 -0.04 2.79 3.02 1h67A15 ASN 90 HD21 0.02 -0.05 0.09 -0.04 7.03 7.04 1h67A15 ASN 90 HD22 0.02 -0.08 -0.01 -0.04 7.74 7.62 1h67A15 PHE 91 H 0.18 0.39 -0.18 -0.55 8.34 8.18 1h67A15 PHE 91 HA -0.01 0.08 0.36 -0.75 4.62 4.29 1h67A15 PHE 91 HB2 -0.01 -0.02 0.04 -0.04 3.15 3.12 1h67A15 PHE 91 HB3 0.00 0.08 0.16 -0.04 3.06 3.26 1h67A15 PHE 91 HD2 0.03 0.01 -0.05 -0.04 7.28 7.23 1h67A15 PHE 91 HE2 0.07 0.01 -0.04 -0.04 7.38 7.37 1h67A15 PHE 91 HZ 0.02 0.03 -0.05 -0.04 7.32 7.29 1h67A15 LEU 92 H 0.00 0.59 -0.04 -0.55 8.37 8.37 1h67A15 LEU 92 HA -0.46 0.03 0.43 -0.75 4.35 3.60 1h67A15 LEU 92 HB2 -0.12 0.07 0.11 -0.04 1.64 1.66 1h67A15 LEU 92 HB3 -0.26 0.05 -0.03 -0.04 1.64 1.36 1h67A15 LEU 92 HG -0.14 0.02 -0.03 -0.04 1.64 1.45 1h67A15 LEU 92 HD13 -0.18 -0.04 -0.22 -0.04 0.93 0.44 1h67A15 LEU 92 HD23 -1.02 0.00 -0.13 -0.04 0.89 -0.31 1h67A15 ARG 93 H -0.05 0.56 -0.15 -0.55 8.46 8.26 1h67A15 ARG 93 HA -0.05 -0.01 0.41 -0.75 4.34 3.94 1h67A15 ARG 93 HB2 -0.02 -0.00 0.16 -0.04 1.90 1.99 1h67A15 ARG 93 HB3 -0.01 0.07 0.19 -0.04 1.80 2.01 1h67A15 ARG 93 HG2 -0.03 0.05 -0.18 -0.04 1.67 1.47 1h67A15 ARG 93 HG3 -0.04 -0.05 0.05 -0.04 1.67 1.58 1h67A15 ARG 93 HD2 -0.02 -0.06 -0.02 -0.04 3.22 3.08 1h67A15 ARG 93 HD3 -0.01 0.02 -0.02 -0.04 3.22 3.17 1h67A15 ALA 94 H -0.03 0.49 -0.29 -0.55 8.40 8.02 1h67A15 ALA 94 HA 0.05 0.07 0.48 -0.75 4.34 4.19 1h67A15 ALA 94 HB3 0.01 0.09 0.10 -0.04 1.41 1.57 1h67A15 ILE 95 H -0.16 0.51 -0.04 -0.55 8.25 8.02 1h67A15 ILE 95 HA 0.06 0.07 0.51 -0.75 4.18 4.07 1h67A15 ILE 95 HB -0.09 -0.04 0.04 -0.04 1.89 1.75 1h67A15 ILE 95 HG12 -0.43 0.07 0.28 -0.04 1.49 1.36 1h67A15 ILE 95 HG13 -0.23 0.11 -0.10 -0.04 1.21 0.95 1h67A15 ILE 95 HG23 -0.40 0.04 0.05 -0.04 0.93 0.58 1h67A15 ILE 95 HD13 -0.56 -0.04 -0.08 -0.04 0.88 0.15 1h67A15 LYS 96 H -0.10 0.66 -0.07 -0.55 8.42 8.35 1h67A15 LYS 96 HA -0.06 0.19 0.34 -0.75 4.32 4.04 1h67A15 LYS 96 HB2 -0.12 -0.01 0.10 -0.04 1.87 1.79 1h67A15 LYS 96 HB3 -0.04 0.01 0.06 -0.04 1.79 1.77 1h67A15 LYS 96 HG2 -0.04 0.01 -0.08 -0.04 1.46 1.31 1h67A15 LYS 96 HG3 -0.09 -0.02 -0.03 -0.04 1.46 1.29 1h67A15 LYS 96 HD2 -0.09 -0.08 0.03 -0.04 1.69 1.50 1h67A15 LYS 96 HD3 -0.11 -0.01 -0.02 -0.04 1.68 1.50 1h67A15 LYS 96 HE2 -0.04 0.02 -0.04 -0.04 2.99 2.89 1h67A15 LYS 96 HE3 -0.06 -0.08 -0.02 -0.04 2.99 2.79 1h67A15 HIS 97 H 0.10 0.24 -0.45 -0.55 8.41 7.75 1h67A15 HIS 97 HA -0.02 0.08 0.56 -0.75 4.63 4.49 1h67A15 HIS 97 HB2 -0.01 -0.04 0.08 -0.04 3.26 3.25 1h67A15 HIS 97 HB3 0.02 0.10 0.10 -0.04 3.20 3.38 1h67A15 HIS 97 HD2 0.03 0.02 -0.08 -0.04 6.97 6.90 1h67A15 HIS 97 HE1 -0.00 -0.05 0.00 -0.04 7.75 7.65 1h67A15 TYR 98 H 0.15 0.32 -0.20 -0.55 8.29 8.02 1h67A15 TYR 98 HA -0.09 -0.01 0.38 -0.75 4.56 4.08 1h67A15 TYR 98 HB2 -0.01 0.20 0.17 -0.04 3.06 3.38 1h67A15 TYR 98 HB3 -0.03 -0.07 0.21 -0.04 2.98 3.05 1h67A15 TYR 98 HD2 -0.01 -0.03 0.01 -0.04 7.15 7.08 1h67A15 TYR 98 HE2 0.01 -0.02 -0.06 -0.04 6.85 6.73 1h67A15 GLY 99 H -0.01 0.36 -0.37 -0.55 8.43 7.87 1h67A15 GLY 99 HA2 -0.25 -0.02 0.29 -0.51 4.01 3.52 1h67A15 GLY 99 HA3 -0.18 0.07 0.30 -0.51 4.01 3.69 1h67A15 VAL 100 H -0.01 0.14 0.06 -0.55 8.24 7.89 1h67A15 VAL 100 HA -0.02 -0.04 0.35 -0.75 4.13 3.67 1h67A15 VAL 100 HB -0.03 -0.01 -0.11 -0.04 2.12 1.93 1h67A15 VAL 100 HG13 0.01 0.01 -0.12 -0.04 0.97 0.83 1h67A15 VAL 100 HG23 0.04 -0.04 -0.05 -0.04 0.95 0.86 1h67A15 LYS 101 H -0.01 0.05 0.18 -0.55 8.42 8.09 1h67A15 LYS 101 HA -0.04 0.23 0.47 -0.75 4.32 4.24 1h67A15 LYS 101 HB2 0.05 -0.12 0.04 -0.04 1.87 1.80 1h67A15 LYS 101 HB3 0.02 0.10 0.13 -0.04 1.79 2.00 1h67A15 LYS 101 HG2 0.02 0.03 0.12 -0.04 1.46 1.60 1h67A15 LYS 101 HG3 0.05 -0.13 -0.08 -0.04 1.46 1.26 1h67A15 LYS 101 HD2 0.10 -0.05 -0.04 -0.04 1.69 1.66 1h67A15 LYS 101 HD3 0.04 0.06 0.02 -0.04 1.68 1.75 1h67A15 LYS 101 HE2 0.03 0.04 -0.01 -0.04 2.99 3.01 1h67A15 LYS 101 HE3 0.05 -0.02 -0.09 -0.04 2.99 2.89 1h67A15 PRO 102 HA -0.10 0.11 0.36 -0.51 4.44 4.29 1h67A15 PRO 102 HB2 -0.34 -0.03 0.03 -0.04 2.28 1.90 1h67A15 PRO 102 HB3 -0.14 0.02 0.10 -0.04 2.02 1.95 1h67A15 PRO 102 HG2 -0.15 0.01 0.08 -0.04 2.03 1.93 1h67A15 PRO 102 HG3 -0.09 0.12 0.08 -0.04 2.03 2.10 1h67A15 PRO 102 HD2 -0.15 0.01 0.21 -0.04 3.68 3.71 1h67A15 PRO 102 HD3 -0.07 0.41 0.27 -0.04 3.65 4.22 1h67A15 HIS 103 H -0.23 0.14 -0.30 -0.55 8.41 7.48 1h67A15 HIS 103 HA 0.01 0.05 0.35 -0.75 4.63 4.29 1h67A15 HIS 103 HB2 0.00 0.03 -0.04 -0.04 3.26 3.22 1h67A15 HIS 103 HB3 0.01 -0.00 0.11 -0.04 3.20 3.28 1h67A15 HIS 103 HD2 -0.00 0.03 0.01 -0.04 6.97 6.97 1h67A15 HIS 103 HE1 0.00 -0.01 -0.01 -0.04 7.75 7.69 1h67A15 ASP 104 H 0.02 0.36 -1.14 -0.55 8.40 7.09 1h67A15 ASP 104 HA 0.07 0.08 0.66 -0.75 4.63 4.69 1h67A15 ASP 104 HB2 0.04 0.08 0.00 -0.04 2.71 2.80 1h67A15 ASP 104 HB3 0.05 -0.04 0.13 -0.04 2.70 2.81 1h67A15 ILE 105 H 0.02 0.45 -0.03 -0.55 8.25 8.14 1h67A15 ILE 105 HA -0.01 -0.00 0.71 -0.75 4.18 4.12 1h67A15 ILE 105 HB -0.12 0.03 0.08 -0.04 1.89 1.84 1h67A15 ILE 105 HG12 -0.08 -0.01 -0.09 -0.04 1.49 1.27 1h67A15 ILE 105 HG13 -0.04 0.13 -0.82 -0.04 1.21 0.43 1h67A15 ILE 105 HG23 -0.40 -0.06 -0.06 -0.04 0.93 0.36 1h67A15 ILE 105 HD13 -0.10 0.02 -0.35 -0.04 0.88 0.41 1h67A15 PHE 106 H 0.02 0.10 0.03 -0.55 8.34 7.94 1h67A15 PHE 106 HA 0.02 0.11 0.39 -0.75 4.62 4.39 1h67A15 PHE 106 HB2 0.04 -0.22 0.14 -0.04 3.15 3.06 1h67A15 PHE 106 HB3 0.03 0.01 -0.18 -0.04 3.06 2.89 1h67A15 PHE 106 HD2 0.03 0.05 -0.01 -0.04 7.28 7.32 1h67A15 PHE 106 HE2 0.06 0.05 -0.08 -0.04 7.38 7.36 1h67A15 PHE 106 HZ 0.15 0.02 -0.08 -0.04 7.32 7.37 1h67A15 GLU 107 H 0.49 0.07 0.20 -0.55 8.60 8.81 1h67A15 GLU 107 HA -0.04 0.29 0.65 -0.75 4.29 4.45 1h67A15 GLU 107 HB2 0.11 -0.16 0.04 -0.04 2.09 2.04 1h67A15 GLU 107 HB3 0.06 -0.03 0.13 -0.04 1.99 2.11 1h67A15 GLU 107 HG2 -0.02 0.19 0.03 -0.04 2.34 2.50 1h67A15 GLU 107 HG3 0.04 0.02 -0.52 -0.04 2.34 1.83 1h67A15 ALA 108 H 0.07 0.32 0.12 -0.55 8.40 8.37 1h67A15 ALA 108 HA 0.20 0.09 0.34 -0.75 4.34 4.21 1h67A15 ALA 108 HB3 0.06 0.05 0.08 -0.04 1.41 1.57 1h67A15 ASN 109 H 0.13 0.03 -0.57 -0.55 8.53 7.57 1h67A15 ASN 109 HA 0.20 0.16 0.57 -0.75 4.76 4.93 1h67A15 ASN 109 HB2 0.10 -0.03 0.04 -0.04 2.88 2.95 1h67A15 ASN 109 HB3 0.11 0.07 -0.01 -0.04 2.79 2.91 1h67A15 ASN 109 HD21 0.06 0.06 -0.02 -0.04 7.03 7.09 1h67A15 ASN 109 HD22 0.06 0.04 -0.01 -0.04 7.74 7.78 1h67A15 ASP 110 H 0.16 0.11 -0.03 -0.55 8.40 8.09 1h67A15 ASP 110 HA 0.08 0.03 0.43 -0.75 4.63 4.42 1h67A15 ASP 110 HB2 0.23 -0.06 0.22 -0.04 2.71 3.05 1h67A15 ASP 110 HB3 0.09 -0.03 0.09 -0.04 2.70 2.80 1h67A15 LEU 111 H 0.17 0.44 -0.12 -0.55 8.37 8.30 1h67A15 LEU 111 HA -0.11 0.12 0.45 -0.75 4.35 4.06 1h67A15 LEU 111 HB2 -0.32 -0.03 0.01 -0.04 1.64 1.26 1h67A15 LEU 111 HB3 0.14 0.02 0.02 -0.04 1.64 1.78 1h67A15 LEU 111 HG 0.01 0.04 -0.32 -0.04 1.64 1.33 1h67A15 LEU 111 HD13 -0.23 0.03 0.02 -0.04 0.93 0.70 1h67A15 LEU 111 HD23 0.04 -0.02 -0.24 -0.04 0.89 0.63 1h67A15 PHE 112 H 0.23 0.31 -0.19 -0.55 8.34 8.15 1h67A15 PHE 112 HA 0.00 0.04 0.42 -0.75 4.62 4.33 1h67A15 PHE 112 HB2 0.04 0.07 0.20 -0.04 3.15 3.42 1h67A15 PHE 112 HB3 0.04 -0.05 0.26 -0.04 3.06 3.27 1h67A15 PHE 112 HD2 0.02 -0.02 -0.00 -0.04 7.28 7.24 1h67A15 PHE 112 HE2 0.02 -0.01 -0.03 -0.04 7.38 7.31 1h67A15 PHE 112 HZ 0.02 -0.05 0.00 -0.04 7.32 7.25 1h67A15 GLU 113 H 0.12 0.56 -0.01 -0.55 8.60 8.72 1h67A15 GLU 113 HA -0.24 0.08 0.44 -0.75 4.29 3.82 1h67A15 GLU 113 HB2 0.03 0.01 0.08 -0.04 2.09 2.17 1h67A15 GLU 113 HB3 -0.02 -0.01 0.08 -0.04 1.99 2.00 1h67A15 GLU 113 HG2 0.01 0.00 0.03 -0.04 2.34 2.35 1h67A15 GLU 113 HG3 0.15 -0.00 0.14 -0.04 2.34 2.58 1h67A15 ASN 114 H -0.00 0.03 -1.04 -0.55 8.53 6.97 1h67A15 ASN 114 HA 0.01 0.05 0.25 -0.75 4.76 4.31 1h67A15 ASN 114 HB2 -0.01 0.24 -0.05 -0.04 2.88 3.01 1h67A15 ASN 114 HB3 0.03 -0.14 0.15 -0.04 2.79 2.79 1h67A15 ASN 114 HD21 -0.11 0.03 -0.18 -0.04 7.03 6.73 1h67A15 ASN 114 HD22 -0.12 -0.07 -0.01 -0.04 7.74 7.51 1h67A15 THR 115 H 0.04 0.15 -0.23 -0.55 8.28 7.69 1h67A15 THR 115 HA -0.01 0.14 0.43 -0.75 4.39 4.20 1h67A15 THR 115 HB -0.00 -0.00 -0.02 -0.04 4.32 4.26 1h67A15 THR 115 HG23 0.01 0.02 -0.06 -0.04 1.22 1.15 1h67A15 ASN 116 H 0.04 0.12 0.03 -0.55 8.53 8.18 1h67A15 ASN 116 HA -0.03 0.14 0.76 -0.75 4.76 4.87 1h67A15 ASN 116 HB2 0.05 -0.06 0.05 -0.04 2.88 2.88 1h67A15 ASN 116 HB3 0.05 -0.13 -0.05 -0.04 2.79 2.62 1h67A15 ASN 116 HD21 0.05 -0.06 -0.02 -0.04 7.03 6.96 1h67A15 ASN 116 HD22 0.04 0.10 -0.04 -0.04 7.74 7.80 1h67A15 HIS 117 H 0.01 0.15 0.16 -0.55 8.41 8.18 1h67A15 HIS 117 HA -0.05 0.23 0.81 -0.75 4.63 4.85 1h67A15 HIS 117 HB2 0.01 -0.06 0.17 -0.04 3.26 3.35 1h67A15 HIS 117 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 1h67A15 HIS 117 HD2 -0.04 -0.06 -0.86 -0.04 6.97 5.97 1h67A15 HIS 117 HE1 -0.01 -0.01 0.02 -0.04 7.75 7.72 1h67A15 THR 118 H 0.10 0.15 0.17 -0.55 8.28 8.14 1h67A15 THR 118 HA 0.10 0.14 0.47 -0.75 4.39 4.35 1h67A15 THR 118 HB 0.07 0.09 0.02 -0.04 4.32 4.45 1h67A15 THR 118 HG23 0.07 0.03 0.05 -0.04 1.22 1.32 1h67A15 GLN 119 H 0.06 0.03 -0.15 -0.55 8.47 7.86 1h67A15 GLN 119 HA 0.09 0.16 0.26 -0.75 4.36 4.12 1h67A15 GLN 119 HB2 0.07 0.06 0.03 -0.04 2.15 2.26 1h67A15 GLN 119 HB3 0.08 -0.10 -0.10 -0.04 2.02 1.86 1h67A15 GLN 119 HG2 0.12 0.02 -0.12 -0.04 2.40 2.38 1h67A15 GLN 119 HG3 0.21 -0.05 -0.34 -0.04 2.39 2.17 1h67A15 GLN 119 HE21 0.15 -0.12 -0.31 -0.04 6.97 6.66 1h67A15 GLN 119 HE22 0.09 0.12 -0.20 -0.04 7.69 7.66 1h67A15 VAL 120 H -0.01 0.10 -0.74 -0.55 8.24 7.03 1h67A15 VAL 120 HA -0.11 -0.02 0.33 -0.75 4.13 3.57 1h67A15 VAL 120 HB -0.21 0.22 0.06 -0.04 2.12 2.15 1h67A15 VAL 120 HG13 -0.53 -0.01 -0.08 -0.04 0.97 0.30 1h67A15 VAL 120 HG23 -0.52 0.03 -0.04 -0.04 0.95 0.38 1h67A15 GLN 121 H 0.04 0.27 -0.15 -0.55 8.47 8.08 1h67A15 GLN 121 HA 0.13 0.02 0.41 -0.75 4.36 4.17 1h67A15 GLN 121 HB2 0.12 0.10 0.16 -0.04 2.15 2.49 1h67A15 GLN 121 HB3 0.16 0.03 0.05 -0.04 2.02 2.22 1h67A15 GLN 121 HG2 0.34 -0.00 0.05 -0.04 2.40 2.74 1h67A15 GLN 121 HG3 0.16 0.04 0.09 -0.04 2.39 2.64 1h67A15 GLN 121 HE21 0.13 0.06 0.02 -0.04 6.97 7.14 1h67A15 GLN 121 HE22 0.10 -0.04 -0.01 -0.04 7.69 7.70 1h67A15 SER 122 H 0.12 0.44 -0.30 -0.55 8.46 8.17 1h67A15 SER 122 HA 0.11 0.03 0.33 -0.75 4.49 4.21 1h67A15 SER 122 HB2 0.09 -0.07 0.03 -0.04 3.95 3.96 1h67A15 SER 122 HB3 0.12 0.20 0.06 -0.04 3.93 4.27 1h67A15 THR 123 H 0.21 0.30 -0.36 -0.55 8.28 7.88 1h67A15 THR 123 HA 0.11 0.31 0.49 -0.75 4.39 4.53 1h67A15 THR 123 HB 0.35 0.10 0.16 -0.04 4.32 4.88 1h67A15 THR 123 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 1h67A15 LEU 124 H 0.23 0.27 -0.15 -0.55 8.37 8.17 1h67A15 LEU 124 HA 0.44 -0.01 0.37 -0.75 4.35 4.39 1h67A15 LEU 124 HB2 0.31 0.21 0.17 -0.04 1.64 2.30 1h67A15 LEU 124 HB3 0.79 -0.01 0.02 -0.04 1.64 2.40 1h67A15 LEU 124 HG 0.11 -0.03 0.04 -0.04 1.64 1.72 1h67A15 LEU 124 HD13 0.16 -0.04 0.09 -0.04 0.93 1.09 1h67A15 LEU 124 HD23 -0.06 -0.02 0.02 -0.04 0.89 0.79 1h67A15 ILE 125 H 0.19 0.37 -0.26 -0.55 8.25 8.00 1h67A15 ILE 125 HA 0.11 0.03 0.34 -0.75 4.18 3.92 1h67A15 ILE 125 HB 0.10 0.13 0.15 -0.04 1.89 2.22 1h67A15 ILE 125 HG12 0.12 0.16 0.01 -0.04 1.49 1.73 1h67A15 ILE 125 HG13 0.15 0.06 0.03 -0.04 1.21 1.41 1h67A15 ILE 125 HG23 0.05 0.06 -0.15 -0.04 0.93 0.86 1h67A15 ILE 125 HD13 0.08 -0.06 -0.02 -0.04 0.88 0.84 1h67A15 ALA 126 H 0.10 0.43 -0.09 -0.55 8.40 8.29 1h67A15 ALA 126 HA 0.04 0.06 0.45 -0.75 4.34 4.13 1h67A15 ALA 126 HB3 0.05 0.02 0.13 -0.04 1.41 1.56 1h67A15 LEU 127 H 0.12 0.61 -0.07 -0.55 8.37 8.48 1h67A15 LEU 127 HA 0.09 -0.01 0.39 -0.75 4.35 4.07 1h67A15 LEU 127 HB2 0.15 0.01 0.08 -0.04 1.64 1.84 1h67A15 LEU 127 HB3 0.31 0.09 0.10 -0.04 1.64 2.10 1h67A15 LEU 127 HG 0.24 0.01 -0.13 -0.04 1.64 1.72 1h67A15 LEU 127 HD13 0.19 -0.01 0.04 -0.04 0.93 1.12 1h67A15 LEU 127 HD23 0.33 -0.02 -0.04 -0.04 0.89 1.11 1h67A15 ALA 128 H 0.05 0.50 -0.42 -0.55 8.40 7.98 1h67A15 ALA 128 HA -0.30 -0.02 0.33 -0.75 4.34 3.60 1h67A15 ALA 128 HB3 -0.16 0.04 0.07 -0.04 1.41 1.31 1h67A15 SER 129 H -0.02 0.39 -0.23 -0.55 8.46 8.04 1h67A15 SER 129 HA -0.04 0.01 0.33 -0.75 4.49 4.03 1h67A15 SER 129 HB2 -0.02 -0.07 0.04 -0.04 3.95 3.86 1h67A15 SER 129 HB3 -0.02 0.04 0.11 -0.04 3.93 4.02 1h67A15 GLN 130 H -0.00 0.30 -0.43 -0.55 8.47 7.79 1h67A15 GLN 130 HA -0.04 0.00 0.45 -0.75 4.36 4.01 1h67A15 GLN 130 HB2 0.08 0.29 0.20 -0.04 2.15 2.68 1h67A15 GLN 130 HB3 0.11 -0.01 -0.04 -0.04 2.02 2.03 1h67A15 GLN 130 HG2 -0.05 -0.09 -0.05 -0.04 2.40 2.17 1h67A15 GLN 130 HG3 -0.17 0.02 -0.02 -0.04 2.39 2.18 1h67A15 GLN 130 HE21 0.00 -0.14 -0.18 -0.04 6.97 6.61 1h67A15 GLN 130 HE22 -0.00 0.03 -0.17 -0.04 7.69 7.50 1h67A15 ALA 131 H 0.00 0.46 -0.14 -0.55 8.40 8.18 1h67A15 ALA 131 HA 0.05 0.08 0.49 -0.75 4.34 4.21 1h67A15 ALA 131 HB3 -0.03 -0.00 0.15 -0.04 1.41 1.48 1h67A15 LYS 132 H -0.01 0.28 -0.77 -0.55 8.42 7.36 1h67A15 LYS 132 HA -0.03 0.04 0.44 -0.75 4.32 4.03 1h67A15 LYS 132 HB2 -0.04 -0.09 0.02 -0.04 1.87 1.72 1h67A15 LYS 132 HB3 -0.07 0.16 -0.17 -0.04 1.79 1.67 1h67A15 LYS 132 HG2 -0.05 0.12 -0.11 -0.04 1.46 1.38 1h67A15 LYS 132 HG3 -0.04 0.03 -0.05 -0.04 1.46 1.36 1h67A15 LYS 132 HD2 -0.04 -0.06 -0.06 -0.04 1.69 1.48 1h67A15 LYS 132 HD3 -0.05 -0.07 -0.08 -0.04 1.68 1.44 1h67A15 LYS 132 HE2 -0.10 0.25 -0.48 -0.04 2.99 2.62 1h67A15 LYS 132 HE3 -0.08 -0.11 -0.16 -0.04 2.99 2.61 1h67A15 THR 133 H -0.03 0.58 0.18 -0.55 8.28 8.46 1h67A15 THR 133 HA -0.02 0.02 0.47 -0.75 4.39 4.10 1h67A15 THR 133 HB -0.04 0.01 0.15 -0.04 4.32 4.39 1h67A15 THR 133 HG23 -0.03 -0.02 0.01 -0.04 1.22 1.14 1h67A15 LYS 134 H -0.01 0.20 -0.11 -0.55 8.42 7.95 1h67A15 LYS 134 HA -0.02 0.04 0.20 -0.75 4.32 3.78 1h67A15 LYS 134 HB2 0.03 0.02 0.04 -0.04 1.87 1.92 1h67A15 LYS 134 HB3 0.02 -0.02 0.07 -0.04 1.79 1.82 1h67A15 LYS 134 HG2 -0.01 0.23 0.21 -0.04 1.46 1.84 1h67A15 LYS 134 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 1h67A15 LYS 134 HD2 -0.03 -0.02 0.04 -0.04 1.69 1.63 1h67A15 LYS 134 HD3 -0.06 -0.05 -0.01 -0.04 1.68 1.52 1h67A15 LYS 134 HE2 -0.21 -0.04 0.04 -0.04 2.99 2.74 1h67A15 LYS 134 HE3 -0.35 0.03 0.02 -0.04 2.99 2.65