============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TRP 15 1.040 -0.486 7.592 10.697 -99.200 -91.000 TRP6 15 1.020 -0.185 6.609 12.806 -99.200 -91.000 PHE 16 1.000 2.180 7.570 1.889 -99.200 -91.000 TYR 22 0.840 8.868 3.438 4.978 -99.200 -91.000 PHE 24 1.000 -0.624 1.143 9.648 -99.200 -91.000 PHE 35 1.000 4.649 -1.909 8.771 -99.200 -91.000 HIS 37 0.900 10.067 3.992 0.806 -99.200 -91.000 TYR 49 0.840 -8.965 17.077 -7.931 -99.200 -91.000 PHE 61 1.000 -2.416 -4.332 -1.019 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h95A1 MET 1 HA 0.01 -0.07 0.12 -0.75 4.52 3.83 1h95A1 MET 1 HB2 0.01 -0.16 0.08 -0.04 2.15 2.05 1h95A1 MET 1 HB3 0.01 -0.02 0.05 -0.04 2.03 2.03 1h95A1 MET 1 HG2 0.02 0.06 -0.36 -0.04 2.63 2.31 1h95A1 MET 1 HG3 0.02 0.15 -0.00 -0.04 2.56 2.69 1h95A1 MET 1 HE3 0.01 0.01 0.03 -0.04 2.10 2.12 1h95A1 LYS 2 H 0.01 0.03 0.06 -0.55 8.42 7.96 1h95A1 LYS 2 HA 0.01 0.10 0.34 -0.75 4.32 4.02 1h95A1 LYS 2 HB2 0.01 -0.01 0.11 -0.04 1.87 1.93 1h95A1 LYS 2 HB3 0.01 -0.10 0.16 -0.04 1.79 1.82 1h95A1 LYS 2 HG2 0.01 0.02 -0.17 -0.04 1.46 1.27 1h95A1 LYS 2 HG3 0.01 0.02 0.01 -0.04 1.46 1.46 1h95A1 LYS 2 HD2 0.01 -0.00 0.01 -0.04 1.69 1.66 1h95A1 LYS 2 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1h95A1 LYS 2 HE2 0.01 0.00 -0.03 -0.04 2.99 2.93 1h95A1 LYS 2 HE3 0.01 0.01 -0.01 -0.04 2.99 2.96 1h95A1 LYS 3 H 0.01 0.02 -0.02 -0.55 8.42 7.88 1h95A1 LYS 3 HA 0.02 0.25 0.89 -0.75 4.32 4.73 1h95A1 LYS 3 HB2 0.01 0.01 -0.03 -0.04 1.87 1.82 1h95A1 LYS 3 HB3 0.02 -0.14 0.20 -0.04 1.79 1.83 1h95A1 LYS 3 HG2 0.02 -0.06 -0.01 -0.04 1.46 1.38 1h95A1 LYS 3 HG3 0.02 0.09 0.03 -0.04 1.46 1.56 1h95A1 LYS 3 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1h95A1 LYS 3 HD3 0.02 -0.06 0.03 -0.04 1.68 1.63 1h95A1 LYS 3 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 1h95A1 LYS 3 HE3 0.01 0.05 0.00 -0.04 2.99 3.01 1h95A1 VAL 4 H 0.02 0.04 0.13 -0.55 8.24 7.88 1h95A1 VAL 4 HA 0.03 0.13 0.57 -0.75 4.13 4.11 1h95A1 VAL 4 HB 0.04 0.08 0.26 -0.04 2.12 2.46 1h95A1 VAL 4 HG13 0.03 0.04 0.09 -0.04 0.97 1.08 1h95A1 VAL 4 HG23 0.02 0.01 -0.19 -0.04 0.95 0.75 1h95A1 ILE 5 H 0.04 0.36 0.24 -0.55 8.25 8.34 1h95A1 ILE 5 HA 0.03 0.20 0.81 -0.75 4.18 4.46 1h95A1 ILE 5 HB 0.05 -0.04 0.19 -0.04 1.89 2.05 1h95A1 ILE 5 HG12 0.04 -0.04 -0.06 -0.04 1.49 1.39 1h95A1 ILE 5 HG13 0.03 0.13 -0.18 -0.04 1.21 1.16 1h95A1 ILE 5 HG23 0.03 -0.01 -0.09 -0.04 0.93 0.81 1h95A1 ILE 5 HD13 0.05 -0.01 -0.11 -0.04 0.88 0.76 1h95A1 ALA 6 H 0.04 0.35 0.30 -0.55 8.40 8.55 1h95A1 ALA 6 HA 0.01 0.12 0.66 -0.75 4.34 4.38 1h95A1 ALA 6 HB3 0.00 0.07 -0.12 -0.04 1.41 1.32 1h95A1 THR 7 H -0.00 0.21 0.17 -0.55 8.28 8.11 1h95A1 THR 7 HA 0.00 0.01 0.88 -0.75 4.39 4.53 1h95A1 THR 7 HB -0.00 -0.00 0.09 -0.04 4.32 4.36 1h95A1 THR 7 HG23 0.01 0.01 -0.07 -0.04 1.22 1.12 1h95A1 LYS 8 H -0.04 0.10 0.02 -0.55 8.42 7.94 1h95A1 LYS 8 HA -0.09 0.02 0.28 -0.75 4.32 3.77 1h95A1 LYS 8 HB2 -0.05 0.13 0.04 -0.04 1.87 1.95 1h95A1 LYS 8 HB3 -0.06 0.01 0.13 -0.04 1.79 1.83 1h95A1 LYS 8 HG2 -0.03 0.02 -0.02 -0.04 1.46 1.40 1h95A1 LYS 8 HG3 -0.02 -0.10 -0.25 -0.04 1.46 1.05 1h95A1 LYS 8 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1h95A1 LYS 8 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.62 1h95A1 LYS 8 HE2 -0.01 0.00 -0.02 -0.04 2.99 2.92 1h95A1 LYS 8 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 1h95A1 VAL 9 H -0.31 0.75 0.20 -0.55 8.24 8.33 1h95A1 VAL 9 HA -0.20 0.13 0.64 -0.75 4.13 3.94 1h95A1 VAL 9 HB -0.57 0.01 -0.09 -0.04 2.12 1.42 1h95A1 VAL 9 HG13 -0.08 0.03 -0.04 -0.04 0.97 0.83 1h95A1 VAL 9 HG23 -0.07 -0.00 -0.33 -0.04 0.95 0.51 1h95A1 LEU 10 H -0.19 0.16 0.22 -0.55 8.37 8.00 1h95A1 LEU 10 HA -0.26 0.31 0.97 -0.75 4.35 4.62 1h95A1 LEU 10 HB2 -0.07 -0.02 0.11 -0.04 1.64 1.62 1h95A1 LEU 10 HB3 -0.03 0.01 0.02 -0.04 1.64 1.60 1h95A1 LEU 10 HG -0.05 0.01 -0.04 -0.04 1.64 1.52 1h95A1 LEU 10 HD13 -0.05 0.02 -0.17 -0.04 0.93 0.68 1h95A1 LEU 10 HD23 -0.11 -0.00 -0.21 -0.04 0.89 0.52 1h95A1 GLY 11 H 0.15 0.40 0.30 -0.55 8.43 8.73 1h95A1 GLY 11 HA2 0.33 0.02 0.38 -0.51 4.01 4.23 1h95A1 GLY 11 HA3 0.11 0.05 0.34 -0.51 4.01 4.01 1h95A1 THR 12 H 0.08 0.33 0.15 -0.55 8.28 8.29 1h95A1 THR 12 HA 0.04 0.32 0.55 -0.75 4.39 4.54 1h95A1 THR 12 HB 0.01 -0.06 0.13 -0.04 4.32 4.36 1h95A1 THR 12 HG23 -0.01 0.06 -0.19 -0.04 1.22 1.04 1h95A1 VAL 13 H -0.00 0.61 0.25 -0.55 8.24 8.55 1h95A1 VAL 13 HA -0.11 0.12 0.78 -0.75 4.13 4.17 1h95A1 VAL 13 HB -0.03 -0.02 0.09 -0.04 2.12 2.12 1h95A1 VAL 13 HG13 -0.02 -0.01 -0.19 -0.04 0.97 0.70 1h95A1 VAL 13 HG23 -0.04 0.02 -0.17 -0.04 0.95 0.71 1h95A1 LYS 14 H -0.23 0.78 0.43 -0.55 8.42 8.85 1h95A1 LYS 14 HA -0.05 0.03 0.87 -0.75 4.32 4.42 1h95A1 LYS 14 HB2 -0.10 -0.07 0.13 -0.04 1.87 1.78 1h95A1 LYS 14 HB3 -0.11 0.03 -0.12 -0.04 1.79 1.55 1h95A1 LYS 14 HG2 -0.46 0.07 -0.03 -0.04 1.46 0.99 1h95A1 LYS 14 HG3 -1.02 -0.00 -0.17 -0.04 1.46 0.23 1h95A1 LYS 14 HD2 -0.06 0.01 -0.08 -0.04 1.69 1.52 1h95A1 LYS 14 HD3 -0.02 0.01 -0.11 -0.04 1.68 1.52 1h95A1 LYS 14 HE2 0.10 -0.01 -0.06 -0.04 2.99 2.98 1h95A1 LYS 14 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1h95A1 TRP 15 H 0.09 0.12 0.16 -0.55 7.97 7.80 1h95A1 TRP 15 HA -0.01 0.04 0.36 -0.75 4.62 4.25 1h95A1 TRP 15 HB2 -0.05 -0.01 0.06 -0.04 3.23 3.20 1h95A1 TRP 15 HB3 -0.07 0.05 0.02 -0.04 3.23 3.19 1h95A1 TRP 15 HD1 0.04 0.05 -0.27 -0.04 7.22 6.99 1h95A1 TRP 15 HE1 0.04 -0.02 -0.03 -0.04 10.20 10.15 1h95A1 TRP 15 HE3 0.32 -0.01 -0.02 -0.04 7.59 7.85 1h95A1 TRP 15 HZ2 0.05 0.00 -0.00 -0.04 7.44 7.44 1h95A1 TRP 15 HZ3 0.13 0.02 -0.01 -0.04 7.13 7.22 1h95A1 TRP 15 HH2 0.05 0.01 -0.01 -0.04 7.19 7.21 1h95A1 PHE 16 H 0.30 0.06 -0.09 -0.55 8.34 8.06 1h95A1 PHE 16 HA 0.06 0.17 0.81 -0.75 4.62 4.90 1h95A1 PHE 16 HB2 0.02 -0.00 -0.07 -0.04 3.15 3.06 1h95A1 PHE 16 HB3 0.05 -0.02 0.04 -0.04 3.06 3.09 1h95A1 PHE 16 HD2 0.03 -0.05 -0.27 -0.04 7.28 6.95 1h95A1 PHE 16 HE2 -0.01 0.02 -0.28 -0.04 7.38 7.07 1h95A1 PHE 16 HZ -0.07 0.03 -0.20 -0.04 7.32 7.05 1h95A1 ASN 17 H -0.43 0.88 0.43 -0.55 8.53 8.86 1h95A1 ASN 17 HA 0.02 0.08 0.86 -0.75 4.76 4.96 1h95A1 ASN 17 HB2 -0.16 0.09 0.12 -0.04 2.88 2.88 1h95A1 ASN 17 HB3 -0.20 0.07 0.34 -0.04 2.79 2.96 1h95A1 ASN 17 HD21 -0.06 0.05 0.08 -0.04 7.03 7.06 1h95A1 ASN 17 HD22 -0.01 0.08 0.01 -0.04 7.74 7.78 1h95A1 VAL 18 H 0.03 0.26 0.15 -0.55 8.24 8.13 1h95A1 VAL 18 HA 0.02 0.10 0.28 -0.75 4.13 3.78 1h95A1 VAL 18 HB 0.08 -0.02 0.09 -0.04 2.12 2.23 1h95A1 VAL 18 HG13 0.12 0.03 -0.05 -0.04 0.97 1.03 1h95A1 VAL 18 HG23 0.27 0.04 -0.01 -0.04 0.95 1.22 1h95A1 ARG 19 H 0.01 0.04 -0.06 -0.55 8.46 7.89 1h95A1 ARG 19 HA 0.02 0.12 0.26 -0.75 4.34 3.99 1h95A1 ARG 19 HB2 0.02 -0.07 0.06 -0.04 1.90 1.88 1h95A1 ARG 19 HB3 0.02 0.07 -0.01 -0.04 1.80 1.84 1h95A1 ARG 19 HG2 0.03 0.06 0.03 -0.04 1.67 1.74 1h95A1 ARG 19 HG3 0.04 -0.07 0.06 -0.04 1.67 1.66 1h95A1 ARG 19 HD2 0.04 -0.02 0.02 -0.04 3.22 3.22 1h95A1 ARG 19 HD3 0.03 0.03 0.01 -0.04 3.22 3.25 1h95A1 ASN 20 H -0.02 -0.03 -0.18 -0.55 8.53 7.76 1h95A1 ASN 20 HA 0.05 0.21 0.92 -0.75 4.76 5.19 1h95A1 ASN 20 HB2 0.06 -0.04 0.07 -0.04 2.88 2.92 1h95A1 ASN 20 HB3 0.13 0.02 0.04 -0.04 2.79 2.94 1h95A1 ASN 20 HD21 0.03 0.09 0.04 -0.04 7.03 7.15 1h95A1 ASN 20 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 1h95A1 GLY 21 H -0.12 0.26 0.05 -0.55 8.43 8.08 1h95A1 GLY 21 HA2 -0.09 0.11 0.74 -0.51 4.01 4.25 1h95A1 GLY 21 HA3 -0.21 0.04 0.31 -0.51 4.01 3.64 1h95A1 TYR 22 H -0.31 0.39 0.33 -0.55 8.29 8.15 1h95A1 TYR 22 HA 0.04 0.25 1.06 -0.75 4.56 5.16 1h95A1 TYR 22 HB2 -0.10 -0.08 0.05 -0.04 3.06 2.88 1h95A1 TYR 22 HB3 -0.02 0.05 -0.00 -0.04 2.98 2.96 1h95A1 TYR 22 HD2 0.07 0.03 -0.13 -0.04 7.15 7.07 1h95A1 TYR 22 HE2 -0.09 -0.00 -0.08 -0.04 6.85 6.64 1h95A1 GLY 23 H 0.28 0.73 0.43 -0.55 8.43 9.32 1h95A1 GLY 23 HA2 0.27 -0.03 0.37 -0.51 4.01 4.11 1h95A1 GLY 23 HA3 0.07 0.24 0.62 -0.51 4.01 4.44 1h95A1 PHE 24 H -0.10 0.55 0.27 -0.55 8.34 8.51 1h95A1 PHE 24 HA -0.15 0.15 0.88 -0.75 4.62 4.75 1h95A1 PHE 24 HB2 -0.56 0.04 0.07 -0.04 3.15 2.67 1h95A1 PHE 24 HB3 -0.47 -0.00 -0.06 -0.04 3.06 2.50 1h95A1 PHE 24 HD2 -0.15 0.01 -0.18 -0.04 7.28 6.92 1h95A1 PHE 24 HE2 -0.02 0.01 -0.08 -0.04 7.38 7.25 1h95A1 PHE 24 HZ 0.28 -0.01 -0.07 -0.04 7.32 7.48 1h95A1 ILE 25 H -0.10 0.80 0.36 -0.55 8.25 8.76 1h95A1 ILE 25 HA -0.16 0.21 1.00 -0.75 4.18 4.47 1h95A1 ILE 25 HB -0.38 -0.06 -0.16 -0.04 1.89 1.25 1h95A1 ILE 25 HG12 -0.24 -0.02 -0.37 -0.04 1.49 0.82 1h95A1 ILE 25 HG13 -0.26 0.11 -0.18 -0.04 1.21 0.83 1h95A1 ILE 25 HG23 -0.33 -0.01 -0.48 -0.04 0.93 0.08 1h95A1 ILE 25 HD13 -0.97 0.00 -0.31 -0.04 0.88 -0.44 1h95A1 ASN 26 H -0.06 0.73 0.22 -0.55 8.53 8.87 1h95A1 ASN 26 HA 0.03 0.21 0.78 -0.75 4.76 5.03 1h95A1 ASN 26 HB2 0.01 -0.00 0.04 -0.04 2.88 2.89 1h95A1 ASN 26 HB3 0.01 -0.05 0.22 -0.04 2.79 2.93 1h95A1 ASN 26 HD21 0.09 0.01 -0.11 -0.04 7.03 6.98 1h95A1 ASN 26 HD22 0.06 0.02 -0.09 -0.04 7.74 7.69 1h95A1 ARG 27 H 0.02 0.59 0.01 -0.55 8.46 8.53 1h95A1 ARG 27 HA 0.16 0.02 0.45 -0.75 4.34 4.22 1h95A1 ARG 27 HB2 0.05 0.11 0.00 -0.04 1.90 2.01 1h95A1 ARG 27 HB3 0.06 -0.13 0.14 -0.04 1.80 1.83 1h95A1 ARG 27 HG2 0.27 0.03 -0.10 -0.04 1.67 1.83 1h95A1 ARG 27 HG3 0.13 0.03 -0.12 -0.04 1.67 1.66 1h95A1 ARG 27 HD2 0.09 0.05 -0.10 -0.04 3.22 3.22 1h95A1 ARG 27 HD3 0.07 -0.12 -0.17 -0.04 3.22 2.96 1h95A1 ASN 28 H 0.11 0.23 0.26 -0.55 8.53 8.58 1h95A1 ASN 28 HA 0.05 0.08 0.09 -0.75 4.76 4.23 1h95A1 ASN 28 HB2 0.03 0.03 0.03 -0.04 2.88 2.94 1h95A1 ASN 28 HB3 0.05 0.02 0.18 -0.04 2.79 3.01 1h95A1 ASN 28 HD21 0.02 -0.03 0.01 -0.04 7.03 7.00 1h95A1 ASN 28 HD22 0.01 -0.01 0.05 -0.04 7.74 7.75 1h95A1 ASP 29 H 0.04 0.08 -0.03 -0.55 8.40 7.95 1h95A1 ASP 29 HA 0.02 0.08 0.28 -0.75 4.63 4.27 1h95A1 ASP 29 HB2 0.03 -0.04 0.08 -0.04 2.71 2.74 1h95A1 ASP 29 HB3 0.02 0.07 -0.03 -0.04 2.70 2.72 1h95A1 THR 30 H 0.03 0.09 -0.11 -0.55 8.28 7.74 1h95A1 THR 30 HA 0.02 0.21 0.58 -0.75 4.39 4.45 1h95A1 THR 30 HB 0.02 0.06 -0.04 -0.04 4.32 4.32 1h95A1 THR 30 HG23 0.02 -0.02 -0.06 -0.04 1.22 1.12 1h95A1 LYS 31 H 0.03 0.24 -0.30 -0.55 8.42 7.84 1h95A1 LYS 31 HA 0.04 0.09 0.17 -0.75 4.32 3.86 1h95A1 LYS 31 HB2 0.03 0.01 -0.46 -0.04 1.87 1.41 1h95A1 LYS 31 HB3 0.03 -0.03 0.11 -0.04 1.79 1.87 1h95A1 LYS 31 HG2 0.03 -0.03 -0.06 -0.04 1.46 1.36 1h95A1 LYS 31 HG3 0.04 -0.04 -0.09 -0.04 1.46 1.32 1h95A1 LYS 31 HD2 0.03 0.19 -0.05 -0.04 1.69 1.82 1h95A1 LYS 31 HD3 0.02 -0.01 -0.11 -0.04 1.68 1.55 1h95A1 LYS 31 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1h95A1 LYS 31 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1h95A1 GLU 32 H 0.04 0.29 0.08 -0.55 8.60 8.46 1h95A1 GLU 32 HA 0.02 0.20 0.59 -0.75 4.29 4.34 1h95A1 GLU 32 HB2 0.04 -0.08 -0.04 -0.04 2.09 1.96 1h95A1 GLU 32 HB3 0.03 0.01 -0.09 -0.04 1.99 1.90 1h95A1 GLU 32 HG2 0.02 0.08 -0.15 -0.04 2.34 2.25 1h95A1 GLU 32 HG3 0.03 -0.01 -0.48 -0.04 2.34 1.84 1h95A1 ASP 33 H 0.00 0.16 0.15 -0.55 8.40 8.16 1h95A1 ASP 33 HA -0.10 0.16 0.57 -0.75 4.63 4.51 1h95A1 ASP 33 HB2 -0.27 -0.00 0.03 -0.04 2.71 2.42 1h95A1 ASP 33 HB3 -0.08 0.06 0.08 -0.04 2.70 2.72 1h95A1 VAL 34 H -0.14 0.51 0.34 -0.55 8.24 8.40 1h95A1 VAL 34 HA -0.02 0.28 0.77 -0.75 4.13 4.40 1h95A1 VAL 34 HB -0.18 -0.01 0.10 -0.04 2.12 1.99 1h95A1 VAL 34 HG13 -0.16 0.00 -0.40 -0.04 0.97 0.36 1h95A1 VAL 34 HG23 0.02 -0.00 -0.27 -0.04 0.95 0.65 1h95A1 PHE 35 H 0.17 0.48 0.31 -0.55 8.34 8.74 1h95A1 PHE 35 HA 0.12 0.19 1.02 -0.75 4.62 5.19 1h95A1 PHE 35 HB2 0.03 -0.03 0.22 -0.04 3.15 3.33 1h95A1 PHE 35 HB3 0.09 0.03 0.04 -0.04 3.06 3.19 1h95A1 PHE 35 HD2 -0.02 0.09 0.05 -0.04 7.28 7.35 1h95A1 PHE 35 HE2 -0.22 -0.00 -0.04 -0.04 7.38 7.08 1h95A1 PHE 35 HZ -0.28 0.01 -0.03 -0.04 7.32 6.98 1h95A1 VAL 36 H 0.27 0.69 0.33 -0.55 8.24 8.98 1h95A1 VAL 36 HA 0.15 0.10 0.98 -0.75 4.13 4.61 1h95A1 VAL 36 HB -0.01 0.00 -0.34 -0.04 2.12 1.73 1h95A1 VAL 36 HG13 0.11 -0.01 -0.29 -0.04 0.97 0.75 1h95A1 VAL 36 HG23 0.05 0.02 -0.17 -0.04 0.95 0.81 1h95A1 HIS 37 H 0.15 0.20 0.24 -0.55 8.41 8.45 1h95A1 HIS 37 HA -0.29 0.31 1.08 -0.75 4.63 4.98 1h95A1 HIS 37 HB2 -0.35 0.02 0.02 -0.04 3.26 2.91 1h95A1 HIS 37 HB3 -0.11 -0.04 0.12 -0.04 3.20 3.12 1h95A1 HIS 37 HD2 -1.49 0.12 0.00 -0.04 6.97 5.56 1h95A1 HIS 37 HE1 -0.08 0.04 0.04 -0.04 7.75 7.71 1h95A1 GLN 38 H -0.61 0.65 0.33 -0.55 8.47 8.29 1h95A1 GLN 38 HA -0.08 0.05 0.37 -0.75 4.36 3.95 1h95A1 GLN 38 HB2 -0.11 0.03 0.10 -0.04 2.15 2.13 1h95A1 GLN 38 HB3 -0.07 0.04 0.20 -0.04 2.02 2.15 1h95A1 GLN 38 HG2 -1.24 -0.03 0.23 -0.04 2.40 1.32 1h95A1 GLN 38 HG3 -0.40 -0.01 -0.04 -0.04 2.39 1.90 1h95A1 GLN 38 HE21 -0.04 -0.07 0.13 -0.04 6.97 6.94 1h95A1 GLN 38 HE22 -0.01 0.07 0.06 -0.04 7.69 7.77 1h95A1 THR 39 H -0.52 0.06 -0.19 -0.55 8.28 7.08 1h95A1 THR 39 HA -0.06 0.19 0.52 -0.75 4.39 4.28 1h95A1 THR 39 HB 0.04 0.03 0.12 -0.04 4.32 4.47 1h95A1 THR 39 HG23 -0.01 0.01 0.03 -0.04 1.22 1.20 1h95A1 ALA 40 H -0.01 0.37 -0.27 -0.55 8.40 7.94 1h95A1 ALA 40 HA 0.03 0.07 0.69 -0.75 4.34 4.38 1h95A1 ALA 40 HB3 0.06 -0.03 0.14 -0.04 1.41 1.55 1h95A1 ILE 41 H -0.03 0.20 -0.26 -0.55 8.25 7.62 1h95A1 ILE 41 HA -0.00 0.08 0.55 -0.75 4.18 4.05 1h95A1 ILE 41 HB -0.05 0.13 0.09 -0.04 1.89 2.02 1h95A1 ILE 41 HG12 -0.04 -0.01 0.02 -0.04 1.49 1.42 1h95A1 ILE 41 HG13 -0.10 -0.05 -0.05 -0.04 1.21 0.97 1h95A1 ILE 41 HG23 -0.05 0.07 -0.08 -0.04 0.93 0.83 1h95A1 ILE 41 HD13 -0.04 -0.03 -0.19 -0.04 0.88 0.58 1h95A1 LYS 42 H -0.00 0.61 0.30 -0.55 8.42 8.77 1h95A1 LYS 42 HA -0.00 0.05 0.45 -0.75 4.32 4.07 1h95A1 LYS 42 HB2 -0.00 0.04 0.09 -0.04 1.87 1.95 1h95A1 LYS 42 HB3 -0.00 -0.09 0.08 -0.04 1.79 1.73 1h95A1 LYS 42 HG2 0.01 0.06 -0.06 -0.04 1.46 1.43 1h95A1 LYS 42 HG3 0.01 -0.04 -0.10 -0.04 1.46 1.28 1h95A1 LYS 42 HD2 0.00 -0.04 0.03 -0.04 1.69 1.65 1h95A1 LYS 42 HD3 0.01 0.07 -0.02 -0.04 1.68 1.70 1h95A1 LYS 42 HE2 0.01 -0.00 0.01 -0.04 2.99 2.96 1h95A1 LYS 42 HE3 0.01 -0.09 0.02 -0.04 2.99 2.89 1h95A1 LYS 43 H -0.01 0.05 0.13 -0.55 8.42 8.04 1h95A1 LYS 43 HA -0.01 -0.03 0.36 -0.75 4.32 3.90 1h95A1 LYS 43 HB2 -0.01 -0.05 -0.06 -0.04 1.87 1.71 1h95A1 LYS 43 HB3 -0.01 0.11 -0.06 -0.04 1.79 1.79 1h95A1 LYS 43 HG2 -0.01 0.03 0.04 -0.04 1.46 1.48 1h95A1 LYS 43 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 1h95A1 LYS 43 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.62 1h95A1 LYS 43 HD3 -0.01 -0.02 -0.00 -0.04 1.68 1.60 1h95A1 LYS 43 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.95 1h95A1 LYS 43 HE3 -0.01 0.06 0.06 -0.04 2.99 3.06 1h95A1 ASN 44 H -0.01 0.29 0.22 -0.55 8.53 8.48 1h95A1 ASN 44 HA -0.01 0.13 0.54 -0.75 4.76 4.66 1h95A1 ASN 44 HB2 -0.01 0.06 -0.16 -0.04 2.88 2.72 1h95A1 ASN 44 HB3 -0.01 -0.05 -0.03 -0.04 2.79 2.66 1h95A1 ASN 44 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 1h95A1 ASN 44 HD22 -0.00 -0.02 -0.08 -0.04 7.74 7.59 1h95A1 ASN 45 H -0.02 0.21 0.06 -0.55 8.53 8.25 1h95A1 ASN 45 HA -0.02 0.17 0.90 -0.75 4.76 5.06 1h95A1 ASN 45 HB2 -0.03 -0.03 0.15 -0.04 2.88 2.93 1h95A1 ASN 45 HB3 -0.03 0.04 0.04 -0.04 2.79 2.80 1h95A1 ASN 45 HD21 -0.05 -0.03 0.00 -0.04 7.03 6.92 1h95A1 ASN 45 HD22 -0.05 0.02 -0.09 -0.04 7.74 7.58 1h95A1 PRO 46 HA 0.00 0.12 0.58 -0.51 4.44 4.63 1h95A1 PRO 46 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.22 1h95A1 PRO 46 HB3 -0.00 0.03 0.03 -0.04 2.02 2.04 1h95A1 PRO 46 HG2 0.01 0.04 -0.04 -0.04 2.03 2.00 1h95A1 PRO 46 HG3 -0.01 0.04 -0.01 -0.04 2.03 2.01 1h95A1 PRO 46 HD2 -0.00 0.12 0.20 -0.04 3.68 3.96 1h95A1 PRO 46 HD3 -0.01 0.17 -0.08 -0.04 3.65 3.69 1h95A1 ARG 47 H 0.02 0.12 0.07 -0.55 8.46 8.12 1h95A1 ARG 47 HA 0.03 0.21 0.57 -0.75 4.34 4.40 1h95A1 ARG 47 HB2 0.02 -0.03 0.18 -0.04 1.90 2.03 1h95A1 ARG 47 HB3 0.02 0.00 0.16 -0.04 1.80 1.94 1h95A1 ARG 47 HG2 0.03 0.04 -0.06 -0.04 1.67 1.63 1h95A1 ARG 47 HG3 0.02 0.01 -0.13 -0.04 1.67 1.53 1h95A1 ARG 47 HD2 0.02 -0.02 0.02 -0.04 3.22 3.20 1h95A1 ARG 47 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 1h95A1 LYS 48 H 0.04 0.42 -0.10 -0.55 8.42 8.23 1h95A1 LYS 48 HA 0.05 0.10 0.70 -0.75 4.32 4.42 1h95A1 LYS 48 HB2 0.07 -0.10 0.05 -0.04 1.87 1.85 1h95A1 LYS 48 HB3 0.04 0.08 -0.25 -0.04 1.79 1.61 1h95A1 LYS 48 HG2 0.03 -0.11 -0.25 -0.04 1.46 1.09 1h95A1 LYS 48 HG3 0.05 0.06 -0.29 -0.04 1.46 1.24 1h95A1 LYS 48 HD2 0.00 -0.01 -0.09 -0.04 1.69 1.56 1h95A1 LYS 48 HD3 0.01 0.00 -0.10 -0.04 1.68 1.55 1h95A1 LYS 48 HE2 -0.01 -0.03 -0.07 -0.04 2.99 2.84 1h95A1 LYS 48 HE3 -0.03 0.03 -0.09 -0.04 2.99 2.86 1h95A1 TYR 49 H 0.14 0.06 0.07 -0.55 8.29 8.00 1h95A1 TYR 49 HA -0.00 -0.07 0.36 -0.75 4.56 4.10 1h95A1 TYR 49 HB2 -0.00 -0.04 -0.19 -0.04 3.06 2.78 1h95A1 TYR 49 HB3 -0.00 0.19 -0.07 -0.04 2.98 3.05 1h95A1 TYR 49 HD2 -0.00 0.01 -0.09 -0.04 7.15 7.03 1h95A1 TYR 49 HE2 -0.00 0.08 -0.01 -0.04 6.85 6.87 1h95A1 LEU 50 H -0.53 0.05 0.07 -0.55 8.37 7.42 1h95A1 LEU 50 HA -0.14 0.21 0.80 -0.75 4.35 4.47 1h95A1 LEU 50 HB2 -0.13 0.01 0.05 -0.04 1.64 1.52 1h95A1 LEU 50 HB3 -0.27 -0.08 0.20 -0.04 1.64 1.44 1h95A1 LEU 50 HG -0.13 -0.00 -0.15 -0.04 1.64 1.32 1h95A1 LEU 50 HD13 -0.06 0.01 -0.02 -0.04 0.93 0.82 1h95A1 LEU 50 HD23 -0.07 0.00 0.00 -0.04 0.89 0.78 1h95A1 ARG 51 H -0.58 0.07 0.09 -0.55 8.46 7.48 1h95A1 ARG 51 HA -0.15 0.01 0.11 -0.75 4.34 3.55 1h95A1 ARG 51 HB2 -0.19 -0.01 0.17 -0.04 1.90 1.82 1h95A1 ARG 51 HB3 -0.09 0.10 -0.06 -0.04 1.80 1.71 1h95A1 ARG 51 HG2 -0.10 0.04 -0.05 -0.04 1.67 1.52 1h95A1 ARG 51 HG3 -0.16 -0.09 0.05 -0.04 1.67 1.43 1h95A1 ARG 51 HD2 -0.05 0.05 -0.01 -0.04 3.22 3.17 1h95A1 ARG 51 HD3 -0.05 0.00 -0.00 -0.04 3.22 3.12 1h95A1 SER 52 H -0.06 0.08 0.13 -0.55 8.46 8.06 1h95A1 SER 52 HA 0.05 0.20 0.88 -0.75 4.49 4.86 1h95A1 SER 52 HB2 0.05 0.08 -0.07 -0.04 3.95 3.97 1h95A1 SER 52 HB3 0.00 -0.13 0.16 -0.04 3.93 3.92 1h95A1 VAL 53 H -0.02 0.04 0.10 -0.55 8.24 7.81 1h95A1 VAL 53 HA -0.01 0.21 0.74 -0.75 4.13 4.32 1h95A1 VAL 53 HB -0.01 -0.08 0.15 -0.04 2.12 2.14 1h95A1 VAL 53 HG13 -0.00 0.01 -0.15 -0.04 0.97 0.78 1h95A1 VAL 53 HG23 0.00 0.01 -0.10 -0.04 0.95 0.82 1h95A1 GLY 54 H -0.01 0.25 0.20 -0.55 8.43 8.32 1h95A1 GLY 54 HA2 -0.02 0.16 0.58 -0.51 4.01 4.22 1h95A1 GLY 54 HA3 -0.02 0.02 0.34 -0.51 4.01 3.83 1h95A1 ASP 55 H -0.01 0.16 0.13 -0.55 8.40 8.13 1h95A1 ASP 55 HA -0.01 0.07 0.77 -0.75 4.63 4.70 1h95A1 ASP 55 HB2 -0.02 -0.01 0.11 -0.04 2.71 2.75 1h95A1 ASP 55 HB3 -0.02 0.00 0.12 -0.04 2.70 2.76 1h95A1 GLY 56 H -0.01 0.13 0.24 -0.55 8.43 8.24 1h95A1 GLY 56 HA2 -0.01 0.06 0.48 -0.51 4.01 4.03 1h95A1 GLY 56 HA3 -0.01 0.14 0.35 -0.51 4.01 3.98 1h95A1 GLU 57 H -0.01 0.07 0.04 -0.55 8.60 8.15 1h95A1 GLU 57 HA 0.00 0.11 0.51 -0.75 4.29 4.16 1h95A1 GLU 57 HB2 -0.00 0.03 0.09 -0.04 2.09 2.17 1h95A1 GLU 57 HB3 -0.01 0.02 0.06 -0.04 1.99 2.02 1h95A1 GLU 57 HG2 -0.02 -0.06 0.06 -0.04 2.34 2.28 1h95A1 GLU 57 HG3 -0.01 0.05 -0.27 -0.04 2.34 2.06 1h95A1 THR 58 H 0.01 0.14 0.19 -0.55 8.28 8.07 1h95A1 THR 58 HA 0.05 0.34 0.97 -0.75 4.39 5.00 1h95A1 THR 58 HB 0.02 -0.02 -0.00 -0.04 4.32 4.28 1h95A1 THR 58 HG23 0.03 0.00 0.04 -0.04 1.22 1.26 1h95A1 VAL 59 H 0.12 0.44 0.30 -0.55 8.24 8.55 1h95A1 VAL 59 HA 0.05 0.09 0.66 -0.75 4.13 4.19 1h95A1 VAL 59 HB 0.18 -0.02 -0.18 -0.04 2.12 2.06 1h95A1 VAL 59 HG13 0.10 0.03 -0.30 -0.04 0.97 0.76 1h95A1 VAL 59 HG23 0.01 0.01 -0.41 -0.04 0.95 0.52 1h95A1 GLU 60 H 0.05 0.08 0.14 -0.55 8.60 8.32 1h95A1 GLU 60 HA -0.25 0.39 0.96 -0.75 4.29 4.64 1h95A1 GLU 60 HB2 -0.02 -0.05 0.08 -0.04 2.09 2.06 1h95A1 GLU 60 HB3 -0.11 0.01 -0.02 -0.04 1.99 1.82 1h95A1 GLU 60 HG2 -0.07 0.05 -0.11 -0.04 2.34 2.17 1h95A1 GLU 60 HG3 -0.03 -0.07 -0.13 -0.04 2.34 2.06 1h95A1 PHE 61 H -0.70 0.72 0.31 -0.55 8.34 8.12 1h95A1 PHE 61 HA 0.01 0.25 0.53 -0.75 4.62 4.66 1h95A1 PHE 61 HB2 0.02 0.04 -0.05 -0.04 3.15 3.13 1h95A1 PHE 61 HB3 0.01 0.02 -0.28 -0.04 3.06 2.78 1h95A1 PHE 61 HD2 0.01 0.02 -0.70 -0.04 7.28 6.57 1h95A1 PHE 61 HE2 0.01 -0.01 -0.29 -0.04 7.38 7.04 1h95A1 PHE 61 HZ 0.01 -0.06 -0.52 -0.04 7.32 6.71 1h95A1 ASP 62 H 0.16 0.69 0.33 -0.55 8.40 9.02 1h95A1 ASP 62 HA 0.03 0.04 0.99 -0.75 4.63 4.94 1h95A1 ASP 62 HB2 0.08 -0.11 0.14 -0.04 2.71 2.78 1h95A1 ASP 62 HB3 0.06 0.11 0.09 -0.04 2.70 2.92 1h95A1 VAL 63 H 0.09 0.71 0.22 -0.55 8.24 8.71 1h95A1 VAL 63 HA 0.18 0.30 0.94 -0.75 4.13 4.80 1h95A1 VAL 63 HB 0.10 -0.15 0.26 -0.04 2.12 2.29 1h95A1 VAL 63 HG13 0.09 0.00 -0.13 -0.04 0.97 0.90 1h95A1 VAL 63 HG23 0.27 0.00 -0.15 -0.04 0.95 1.03 1h95A1 VAL 64 H 0.09 0.60 0.10 -0.55 8.24 8.48 1h95A1 VAL 64 HA 0.05 0.07 0.90 -0.75 4.13 4.40 1h95A1 VAL 64 HB 0.05 0.09 -0.09 -0.04 2.12 2.12 1h95A1 VAL 64 HG13 0.05 0.00 -0.25 -0.04 0.97 0.72 1h95A1 VAL 64 HG23 0.08 0.00 -0.28 -0.04 0.95 0.71 1h95A1 GLU 65 H 0.04 0.07 0.12 -0.55 8.60 8.28 1h95A1 GLU 65 HA 0.04 0.19 0.42 -0.75 4.29 4.19 1h95A1 GLU 65 HB2 0.03 0.01 -0.24 -0.04 2.09 1.85 1h95A1 GLU 65 HB3 0.03 -0.07 0.07 -0.04 1.99 1.97 1h95A1 GLU 65 HG2 0.02 0.12 -0.32 -0.04 2.34 2.12 1h95A1 GLU 65 HG3 0.03 0.13 -0.08 -0.04 2.34 2.38 1h95A1 GLY 66 H 0.05 0.34 0.10 -0.55 8.43 8.37 1h95A1 GLY 66 HA2 0.06 -0.16 0.15 -0.51 4.01 3.54 1h95A1 GLY 66 HA3 0.04 0.13 0.47 -0.51 4.01 4.15 1h95A1 GLU 67 H 0.02 -0.02 0.01 -0.55 8.60 8.07 1h95A1 GLU 67 HA -0.00 0.26 0.74 -0.75 4.29 4.54 1h95A1 GLU 67 HB2 -0.05 -0.15 0.19 -0.04 2.09 2.04 1h95A1 GLU 67 HB3 -0.04 0.08 0.04 -0.04 1.99 2.02 1h95A1 GLU 67 HG2 -0.02 0.10 -0.11 -0.04 2.34 2.27 1h95A1 GLU 67 HG3 -0.03 -0.06 -0.04 -0.04 2.34 2.17 1h95A1 LYS 68 H -0.00 0.03 0.14 -0.55 8.42 8.03 1h95A1 LYS 68 HA 0.00 0.20 0.63 -0.75 4.32 4.40 1h95A1 LYS 68 HB2 0.01 0.06 0.10 -0.04 1.87 1.99 1h95A1 LYS 68 HB3 -0.02 0.00 0.10 -0.04 1.79 1.83 1h95A1 LYS 68 HG2 0.02 -0.12 0.14 -0.04 1.46 1.46 1h95A1 LYS 68 HG3 0.07 0.02 -0.03 -0.04 1.46 1.47 1h95A1 LYS 68 HD2 -0.03 0.01 0.04 -0.04 1.69 1.66 1h95A1 LYS 68 HD3 0.09 -0.01 0.03 -0.04 1.68 1.75 1h95A1 LYS 68 HE2 0.01 0.03 0.02 -0.04 2.99 3.00 1h95A1 LYS 68 HE3 0.02 0.00 0.01 -0.04 2.99 2.98 1h95A1 GLY 69 H 0.05 -0.16 -0.26 -0.55 8.43 7.51 1h95A1 GLY 69 HA2 0.05 0.00 0.20 -0.51 4.01 3.76 1h95A1 GLY 69 HA3 0.04 0.24 0.70 -0.51 4.01 4.48 1h95A1 ALA 70 H 0.09 0.33 0.27 -0.55 8.40 8.54 1h95A1 ALA 70 HA 0.07 0.10 0.97 -0.75 4.34 4.72 1h95A1 ALA 70 HB3 0.06 0.05 -0.15 -0.04 1.41 1.33 1h95A1 GLU 71 H 0.08 0.82 0.34 -0.55 8.60 9.29 1h95A1 GLU 71 HA 0.13 0.13 0.85 -0.75 4.29 4.65 1h95A1 GLU 71 HB2 0.12 0.03 0.29 -0.04 2.09 2.49 1h95A1 GLU 71 HB3 0.11 -0.10 0.08 -0.04 1.99 2.04 1h95A1 GLU 71 HG2 0.07 0.10 -0.25 -0.04 2.34 2.22 1h95A1 GLU 71 HG3 0.08 -0.03 -0.22 -0.04 2.34 2.13 1h95A1 ALA 72 H 0.10 0.30 0.26 -0.55 8.40 8.51 1h95A1 ALA 72 HA 0.13 0.45 1.06 -0.75 4.34 5.22 1h95A1 ALA 72 HB3 0.01 -0.02 -0.16 -0.04 1.41 1.20 1h95A1 ALA 73 H 0.13 0.32 0.34 -0.55 8.40 8.63 1h95A1 ALA 73 HA 0.07 0.19 0.86 -0.75 4.34 4.71 1h95A1 ALA 73 HB3 0.06 0.01 0.01 -0.04 1.41 1.45 1h95A1 ASN 74 H 0.05 0.20 0.20 -0.55 8.53 8.44 1h95A1 ASN 74 HA 0.03 0.12 0.39 -0.75 4.76 4.55 1h95A1 ASN 74 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.80 1h95A1 ASN 74 HB3 0.02 0.03 0.16 -0.04 2.79 2.96 1h95A1 ASN 74 HD21 0.03 -0.06 -0.15 -0.04 7.03 6.81 1h95A1 ASN 74 HD22 0.02 0.05 -0.02 -0.04 7.74 7.76 1h95A1 VAL 75 H 0.05 0.44 0.01 -0.55 8.24 8.19 1h95A1 VAL 75 HA 0.11 0.28 0.53 -0.75 4.13 4.29 1h95A1 VAL 75 HB 0.04 -0.00 -0.17 -0.04 2.12 1.94 1h95A1 VAL 75 HG13 0.08 0.04 -0.20 -0.04 0.97 0.85 1h95A1 VAL 75 HG23 0.10 -0.03 -0.35 -0.04 0.95 0.63 1h95A1 THR 76 H 0.06 0.47 0.28 -0.55 8.28 8.54 1h95A1 THR 76 HA 0.01 0.14 0.71 -0.75 4.39 4.49 1h95A1 THR 76 HB 0.00 0.07 0.24 -0.04 4.32 4.59 1h95A1 THR 76 HG23 0.01 0.04 -0.02 -0.04 1.22 1.21 1h95A1 GLY 77 H 0.00 0.32 0.29 -0.55 8.43 8.50 1h95A1 GLY 77 HA2 -0.02 0.08 0.41 -0.51 4.01 3.98 1h95A1 GLY 77 HA3 -0.01 0.06 0.33 -0.51 4.01 3.89 1h95A1 PRO 78 HA 0.00 0.14 0.50 -0.51 4.44 4.57 1h95A1 PRO 78 HB2 0.01 -0.00 -0.03 -0.04 2.28 2.21 1h95A1 PRO 78 HB3 0.00 0.05 0.14 -0.04 2.02 2.17 1h95A1 PRO 78 HG2 -0.01 -0.04 0.05 -0.04 2.03 2.00 1h95A1 PRO 78 HG3 0.00 0.21 0.09 -0.04 2.03 2.29 1h95A1 PRO 78 HD2 -0.02 0.11 0.18 -0.04 3.68 3.92 1h95A1 PRO 78 HD3 -0.01 0.13 0.14 -0.04 3.65 3.87 1h95A1 GLY 79 H -0.00 0.06 -0.57 -0.55 8.43 7.37 1h95A1 GLY 79 HA2 0.00 0.13 0.20 -0.51 4.01 3.83 1h95A1 GLY 79 HA3 -0.00 0.08 0.15 -0.51 4.01 3.73