============================================================================= 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 -6.053 8.726 9.358 -99.200 -91.000 TRP6 15 1.020 -5.806 8.724 11.690 -99.200 -91.000 PHE 16 1.000 -1.390 6.947 1.403 -99.200 -91.000 TYR 22 0.840 8.043 4.246 5.584 -99.200 -91.000 PHE 24 1.000 0.666 1.229 9.544 -99.200 -91.000 PHE 35 1.000 4.993 -3.106 7.983 -99.200 -91.000 HIS 37 0.900 9.688 0.208 2.149 -99.200 -91.000 TYR 49 0.840 2.121 16.589 -10.123 -99.200 -91.000 PHE 61 1.000 -2.301 -4.479 -0.735 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1h95A2 MET 1 HA 0.00 -0.05 0.21 -0.75 4.52 3.93 1h95A2 MET 1 HB2 0.00 -0.02 0.05 -0.04 2.15 2.15 1h95A2 MET 1 HB3 0.00 -0.03 0.07 -0.04 2.03 2.02 1h95A2 MET 1 HG2 0.00 -0.00 -0.24 -0.04 2.63 2.35 1h95A2 MET 1 HG3 0.00 -0.02 -0.00 -0.04 2.56 2.50 1h95A2 MET 1 HE3 0.00 -0.00 -0.03 -0.04 2.10 2.03 1h95A2 LYS 2 H 0.00 0.27 0.14 -0.55 8.42 8.28 1h95A2 LYS 2 HA 0.00 0.09 0.87 -0.75 4.32 4.53 1h95A2 LYS 2 HB2 0.00 -0.02 -0.09 -0.04 1.87 1.72 1h95A2 LYS 2 HB3 0.00 0.03 0.04 -0.04 1.79 1.82 1h95A2 LYS 2 HG2 0.01 0.21 -0.10 -0.04 1.46 1.53 1h95A2 LYS 2 HG3 0.00 -0.12 0.10 -0.04 1.46 1.40 1h95A2 LYS 2 HD2 0.00 -0.05 -0.01 -0.04 1.69 1.60 1h95A2 LYS 2 HD3 0.00 0.00 -0.00 -0.04 1.68 1.64 1h95A2 LYS 2 HE2 0.00 -0.11 -0.01 -0.04 2.99 2.83 1h95A2 LYS 2 HE3 0.00 -0.06 -0.01 -0.04 2.99 2.88 1h95A2 LYS 3 H 0.01 0.04 0.17 -0.55 8.42 8.08 1h95A2 LYS 3 HA 0.01 0.18 0.81 -0.75 4.32 4.57 1h95A2 LYS 3 HB2 0.01 -0.08 0.20 -0.04 1.87 1.96 1h95A2 LYS 3 HB3 0.01 0.07 -0.04 -0.04 1.79 1.80 1h95A2 LYS 3 HG2 0.01 0.04 -0.09 -0.04 1.46 1.38 1h95A2 LYS 3 HG3 0.01 -0.02 -0.05 -0.04 1.46 1.35 1h95A2 LYS 3 HD2 0.01 -0.03 0.03 -0.04 1.69 1.67 1h95A2 LYS 3 HD3 0.01 0.01 -0.14 -0.04 1.68 1.52 1h95A2 LYS 3 HE2 0.01 -0.01 -0.06 -0.04 2.99 2.89 1h95A2 LYS 3 HE3 0.01 -0.05 -0.02 -0.04 2.99 2.89 1h95A2 VAL 4 H 0.01 0.01 0.17 -0.55 8.24 7.88 1h95A2 VAL 4 HA 0.01 -0.23 0.53 -0.75 4.13 3.68 1h95A2 VAL 4 HB 0.01 0.00 0.12 -0.04 2.12 2.22 1h95A2 VAL 4 HG13 0.01 -0.00 0.03 -0.04 0.97 0.97 1h95A2 VAL 4 HG23 0.01 0.02 -0.09 -0.04 0.95 0.85 1h95A2 ILE 5 H 0.02 0.39 0.32 -0.55 8.25 8.43 1h95A2 ILE 5 HA 0.01 0.20 0.79 -0.75 4.18 4.42 1h95A2 ILE 5 HB 0.02 -0.06 0.27 -0.04 1.89 2.08 1h95A2 ILE 5 HG12 0.01 -0.07 -0.01 -0.04 1.49 1.38 1h95A2 ILE 5 HG13 0.01 0.10 -0.07 -0.04 1.21 1.20 1h95A2 ILE 5 HG23 0.01 -0.01 -0.06 -0.04 0.93 0.82 1h95A2 ILE 5 HD13 0.01 0.07 -0.03 -0.04 0.88 0.88 1h95A2 ALA 6 H 0.02 0.30 0.33 -0.55 8.40 8.50 1h95A2 ALA 6 HA 0.00 0.16 0.79 -0.75 4.34 4.53 1h95A2 ALA 6 HB3 -0.01 0.05 -0.12 -0.04 1.41 1.29 1h95A2 THR 7 H -0.01 0.23 0.17 -0.55 8.28 8.12 1h95A2 THR 7 HA -0.00 0.02 0.92 -0.75 4.39 4.57 1h95A2 THR 7 HB -0.01 -0.00 0.07 -0.04 4.32 4.33 1h95A2 THR 7 HG23 0.00 0.01 -0.08 -0.04 1.22 1.11 1h95A2 LYS 8 H -0.04 0.10 0.04 -0.55 8.42 7.97 1h95A2 LYS 8 HA -0.10 0.04 0.30 -0.75 4.32 3.81 1h95A2 LYS 8 HB2 -0.05 0.08 -0.04 -0.04 1.87 1.82 1h95A2 LYS 8 HB3 -0.07 0.00 0.12 -0.04 1.79 1.81 1h95A2 LYS 8 HG2 -0.04 0.05 0.00 -0.04 1.46 1.43 1h95A2 LYS 8 HG3 -0.03 -0.09 -0.11 -0.04 1.46 1.18 1h95A2 LYS 8 HD2 -0.02 0.00 -0.03 -0.04 1.69 1.60 1h95A2 LYS 8 HD3 -0.03 0.01 -0.04 -0.04 1.68 1.58 1h95A2 LYS 8 HE2 -0.04 0.00 -0.00 -0.04 2.99 2.91 1h95A2 LYS 8 HE3 -0.03 0.01 -0.01 -0.04 2.99 2.91 1h95A2 VAL 9 H -0.25 0.80 0.23 -0.55 8.24 8.47 1h95A2 VAL 9 HA -0.18 0.13 0.72 -0.75 4.13 4.04 1h95A2 VAL 9 HB -0.39 -0.00 -0.12 -0.04 2.12 1.57 1h95A2 VAL 9 HG13 -0.08 0.03 -0.01 -0.04 0.97 0.87 1h95A2 VAL 9 HG23 -0.04 -0.00 -0.31 -0.04 0.95 0.55 1h95A2 LEU 10 H -0.21 0.14 0.21 -0.55 8.37 7.96 1h95A2 LEU 10 HA -0.39 0.30 1.01 -0.75 4.35 4.51 1h95A2 LEU 10 HB2 -0.11 -0.04 0.12 -0.04 1.64 1.57 1h95A2 LEU 10 HB3 -0.09 0.02 0.01 -0.04 1.64 1.54 1h95A2 LEU 10 HG -0.08 0.00 -0.04 -0.04 1.64 1.48 1h95A2 LEU 10 HD13 -0.10 0.02 -0.23 -0.04 0.93 0.58 1h95A2 LEU 10 HD23 -0.14 0.01 -0.27 -0.04 0.89 0.45 1h95A2 GLY 11 H -0.04 0.60 0.37 -0.55 8.43 8.82 1h95A2 GLY 11 HA2 0.34 0.00 0.32 -0.51 4.01 4.17 1h95A2 GLY 11 HA3 0.07 0.05 0.45 -0.51 4.01 4.07 1h95A2 THR 12 H 0.08 0.50 0.24 -0.55 8.28 8.56 1h95A2 THR 12 HA 0.04 0.31 0.81 -0.75 4.39 4.80 1h95A2 THR 12 HB 0.02 -0.01 0.10 -0.04 4.32 4.38 1h95A2 THR 12 HG23 0.01 -0.00 -0.27 -0.04 1.22 0.91 1h95A2 VAL 13 H 0.03 0.74 0.26 -0.55 8.24 8.72 1h95A2 VAL 13 HA -0.00 0.07 0.95 -0.75 4.13 4.39 1h95A2 VAL 13 HB -0.07 -0.02 -0.13 -0.04 2.12 1.85 1h95A2 VAL 13 HG13 0.06 0.07 -0.09 -0.04 0.97 0.96 1h95A2 VAL 13 HG23 -0.04 0.03 -0.24 -0.04 0.95 0.66 1h95A2 LYS 14 H 0.02 0.20 0.07 -0.55 8.42 8.16 1h95A2 LYS 14 HA -0.01 -0.02 0.99 -0.75 4.32 4.53 1h95A2 LYS 14 HB2 -0.15 0.05 0.05 -0.04 1.87 1.78 1h95A2 LYS 14 HB3 -0.18 -0.03 0.23 -0.04 1.79 1.77 1h95A2 LYS 14 HG2 -1.06 0.02 -0.08 -0.04 1.46 0.30 1h95A2 LYS 14 HG3 -0.39 -0.01 0.03 -0.04 1.46 1.05 1h95A2 LYS 14 HD2 -0.58 0.01 0.03 -0.04 1.69 1.12 1h95A2 LYS 14 HD3 -1.36 0.00 0.00 -0.04 1.68 0.29 1h95A2 LYS 14 HE2 -0.24 0.01 -0.01 -0.04 2.99 2.71 1h95A2 LYS 14 HE3 -0.34 0.02 -0.01 -0.04 2.99 2.62 1h95A2 TRP 15 H 0.08 0.18 0.18 -0.55 7.97 7.86 1h95A2 TRP 15 HA 0.02 0.16 0.84 -0.75 4.62 4.88 1h95A2 TRP 15 HB2 -0.01 -0.01 0.13 -0.04 3.23 3.29 1h95A2 TRP 15 HB3 -0.03 0.03 -0.02 -0.04 3.23 3.17 1h95A2 TRP 15 HD1 0.00 0.09 -0.17 -0.04 7.22 7.10 1h95A2 TRP 15 HE1 0.00 0.02 -0.03 -0.04 10.20 10.15 1h95A2 TRP 15 HE3 0.02 -0.01 0.00 -0.04 7.59 7.56 1h95A2 TRP 15 HZ2 0.01 0.02 -0.01 -0.04 7.44 7.41 1h95A2 TRP 15 HZ3 0.03 0.01 -0.00 -0.04 7.13 7.12 1h95A2 TRP 15 HH2 0.02 0.01 -0.01 -0.04 7.19 7.17 1h95A2 PHE 16 H 0.04 0.29 0.16 -0.55 8.34 8.28 1h95A2 PHE 16 HA -0.04 0.12 0.65 -0.75 4.62 4.60 1h95A2 PHE 16 HB2 -0.04 0.11 0.00 -0.04 3.15 3.18 1h95A2 PHE 16 HB3 -0.05 0.04 -0.21 -0.04 3.06 2.80 1h95A2 PHE 16 HD2 0.03 0.01 -0.37 -0.04 7.28 6.91 1h95A2 PHE 16 HE2 0.03 0.04 -0.18 -0.04 7.38 7.23 1h95A2 PHE 16 HZ 0.03 0.05 -0.15 -0.04 7.32 7.22 1h95A2 ASN 17 H 0.16 0.59 0.28 -0.55 8.53 9.01 1h95A2 ASN 17 HA -0.09 0.08 0.71 -0.75 4.76 4.71 1h95A2 ASN 17 HB2 0.04 0.05 0.09 -0.04 2.88 3.03 1h95A2 ASN 17 HB3 0.14 0.04 0.26 -0.04 2.79 3.19 1h95A2 ASN 17 HD21 -0.02 0.02 0.02 -0.04 7.03 7.00 1h95A2 ASN 17 HD22 -0.05 0.08 0.05 -0.04 7.74 7.78 1h95A2 VAL 18 H -0.23 0.28 0.21 -0.55 8.24 7.95 1h95A2 VAL 18 HA 0.03 0.11 0.29 -0.75 4.13 3.81 1h95A2 VAL 18 HB -0.14 -0.03 0.11 -0.04 2.12 2.02 1h95A2 VAL 18 HG13 0.01 0.04 -0.10 -0.04 0.97 0.87 1h95A2 VAL 18 HG23 -0.56 0.05 -0.05 -0.04 0.95 0.35 1h95A2 ARG 19 H -0.04 0.04 -0.05 -0.55 8.46 7.86 1h95A2 ARG 19 HA 0.01 0.13 0.17 -0.75 4.34 3.90 1h95A2 ARG 19 HB2 -0.03 0.00 0.10 -0.04 1.90 1.94 1h95A2 ARG 19 HB3 -0.01 -0.09 0.09 -0.04 1.80 1.75 1h95A2 ARG 19 HG2 -0.02 -0.01 -0.01 -0.04 1.67 1.59 1h95A2 ARG 19 HG3 -0.00 0.03 -0.18 -0.04 1.67 1.48 1h95A2 ARG 19 HD2 0.00 0.06 0.06 -0.04 3.22 3.30 1h95A2 ARG 19 HD3 -0.02 -0.01 0.02 -0.04 3.22 3.17 1h95A2 ASN 20 H 0.04 -0.03 -0.14 -0.55 8.53 7.86 1h95A2 ASN 20 HA 0.05 0.16 0.78 -0.75 4.76 4.99 1h95A2 ASN 20 HB2 0.01 -0.03 0.05 -0.04 2.88 2.86 1h95A2 ASN 20 HB3 0.09 -0.05 -0.00 -0.04 2.79 2.79 1h95A2 ASN 20 HD21 0.00 0.03 0.05 -0.04 7.03 7.07 1h95A2 ASN 20 HD22 -0.01 -0.02 0.03 -0.04 7.74 7.69 1h95A2 GLY 21 H 0.14 0.17 -0.15 -0.55 8.43 8.05 1h95A2 GLY 21 HA2 0.17 0.14 0.77 -0.51 4.01 4.57 1h95A2 GLY 21 HA3 0.24 0.05 0.26 -0.51 4.01 4.04 1h95A2 TYR 22 H 0.28 0.53 0.26 -0.55 8.29 8.81 1h95A2 TYR 22 HA 0.14 0.37 0.93 -0.75 4.56 5.24 1h95A2 TYR 22 HB2 0.08 -0.05 -0.20 -0.04 3.06 2.85 1h95A2 TYR 22 HB3 0.07 -0.06 0.02 -0.04 2.98 2.97 1h95A2 TYR 22 HD2 0.11 -0.04 0.01 -0.04 7.15 7.19 1h95A2 TYR 22 HE2 -0.04 -0.03 0.03 -0.04 6.85 6.77 1h95A2 GLY 23 H -0.36 0.43 0.34 -0.55 8.43 8.29 1h95A2 GLY 23 HA2 -0.08 0.09 0.88 -0.51 4.01 4.40 1h95A2 GLY 23 HA3 -0.07 0.02 0.33 -0.51 4.01 3.78 1h95A2 PHE 24 H -0.65 0.26 0.24 -0.55 8.34 7.63 1h95A2 PHE 24 HA -0.17 0.35 0.84 -0.75 4.62 4.89 1h95A2 PHE 24 HB2 -0.29 0.00 -0.02 -0.04 3.15 2.81 1h95A2 PHE 24 HB3 -0.13 0.02 -0.18 -0.04 3.06 2.74 1h95A2 PHE 24 HD2 0.10 0.04 -0.23 -0.04 7.28 7.15 1h95A2 PHE 24 HE2 0.10 0.00 -0.03 -0.04 7.38 7.41 1h95A2 PHE 24 HZ 0.11 0.01 -0.00 -0.04 7.32 7.39 1h95A2 ILE 25 H -0.17 0.42 0.28 -0.55 8.25 8.22 1h95A2 ILE 25 HA -0.08 0.14 0.77 -0.75 4.18 4.26 1h95A2 ILE 25 HB -0.50 -0.06 -0.23 -0.04 1.89 1.05 1h95A2 ILE 25 HG12 -0.40 0.14 -0.10 -0.04 1.49 1.09 1h95A2 ILE 25 HG13 -0.62 0.01 -0.26 -0.04 1.21 0.30 1h95A2 ILE 25 HG23 -0.02 0.01 -0.41 -0.04 0.93 0.46 1h95A2 ILE 25 HD13 -0.25 0.01 -0.39 -0.04 0.88 0.21 1h95A2 ASN 26 H -0.03 0.73 0.21 -0.55 8.53 8.90 1h95A2 ASN 26 HA -0.06 0.27 0.88 -0.75 4.76 5.10 1h95A2 ASN 26 HB2 -0.00 -0.04 0.04 -0.04 2.88 2.84 1h95A2 ASN 26 HB3 -0.00 -0.04 0.18 -0.04 2.79 2.90 1h95A2 ASN 26 HD21 -0.04 -0.00 -0.14 -0.04 7.03 6.81 1h95A2 ASN 26 HD22 -0.04 0.06 -0.11 -0.04 7.74 7.61 1h95A2 ARG 27 H -0.08 0.63 0.03 -0.55 8.46 8.48 1h95A2 ARG 27 HA 0.19 0.04 0.58 -0.75 4.34 4.39 1h95A2 ARG 27 HB2 0.02 0.07 -0.03 -0.04 1.90 1.92 1h95A2 ARG 27 HB3 -0.04 0.03 0.14 -0.04 1.80 1.89 1h95A2 ARG 27 HG2 0.02 -0.22 -0.27 -0.04 1.67 1.16 1h95A2 ARG 27 HG3 0.09 0.03 -0.07 -0.04 1.67 1.69 1h95A2 ARG 27 HD2 0.05 0.05 -0.09 -0.04 3.22 3.19 1h95A2 ARG 27 HD3 -0.01 -0.00 -0.09 -0.04 3.22 3.07 1h95A2 ASN 28 H 0.08 0.26 0.26 -0.55 8.53 8.58 1h95A2 ASN 28 HA 0.02 0.11 0.21 -0.75 4.76 4.34 1h95A2 ASN 28 HB2 0.00 0.04 0.04 -0.04 2.88 2.92 1h95A2 ASN 28 HB3 0.02 0.04 0.18 -0.04 2.79 2.99 1h95A2 ASN 28 HD21 -0.02 -0.01 0.03 -0.04 7.03 6.98 1h95A2 ASN 28 HD22 -0.04 -0.05 0.09 -0.04 7.74 7.70 1h95A2 ASP 29 H 0.01 0.07 -0.04 -0.55 8.40 7.90 1h95A2 ASP 29 HA -0.00 0.12 0.28 -0.75 4.63 4.27 1h95A2 ASP 29 HB2 0.00 -0.03 0.10 -0.04 2.71 2.74 1h95A2 ASP 29 HB3 0.00 -0.01 0.04 -0.04 2.70 2.69 1h95A2 THR 30 H -0.01 0.04 -0.10 -0.55 8.28 7.67 1h95A2 THR 30 HA -0.01 0.24 0.84 -0.75 4.39 4.70 1h95A2 THR 30 HB -0.01 0.01 -0.24 -0.04 4.32 4.04 1h95A2 THR 30 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1h95A2 LYS 31 H -0.01 0.22 -0.22 -0.55 8.42 7.85 1h95A2 LYS 31 HA -0.02 0.17 0.27 -0.75 4.32 3.98 1h95A2 LYS 31 HB2 -0.03 0.10 -0.27 -0.04 1.87 1.63 1h95A2 LYS 31 HB3 -0.03 -0.04 0.12 -0.04 1.79 1.79 1h95A2 LYS 31 HG2 -0.02 -0.04 -0.05 -0.04 1.46 1.31 1h95A2 LYS 31 HG3 -0.02 0.06 -0.06 -0.04 1.46 1.40 1h95A2 LYS 31 HD2 -0.01 -0.03 -0.29 -0.04 1.69 1.32 1h95A2 LYS 31 HD3 -0.02 -0.02 -0.15 -0.04 1.68 1.46 1h95A2 LYS 31 HE2 -0.01 0.09 -0.02 -0.04 2.99 3.00 1h95A2 LYS 31 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1h95A2 GLU 32 H -0.04 0.02 -0.02 -0.55 8.60 8.02 1h95A2 GLU 32 HA -0.09 0.20 0.64 -0.75 4.29 4.28 1h95A2 GLU 32 HB2 -0.04 -0.12 -0.06 -0.04 2.09 1.83 1h95A2 GLU 32 HB3 -0.09 0.01 -0.10 -0.04 1.99 1.78 1h95A2 GLU 32 HG2 -0.04 0.22 -0.25 -0.04 2.34 2.23 1h95A2 GLU 32 HG3 -0.03 -0.02 -0.08 -0.04 2.34 2.17 1h95A2 ASP 33 H -0.20 0.15 0.18 -0.55 8.40 7.99 1h95A2 ASP 33 HA -0.31 0.25 0.58 -0.75 4.63 4.39 1h95A2 ASP 33 HB2 -0.45 -0.04 0.16 -0.04 2.71 2.34 1h95A2 ASP 33 HB3 -0.76 -0.00 -0.01 -0.04 2.70 1.89 1h95A2 VAL 34 H -0.34 0.50 0.30 -0.55 8.24 8.15 1h95A2 VAL 34 HA -0.37 0.26 0.62 -0.75 4.13 3.89 1h95A2 VAL 34 HB -0.50 -0.19 0.15 -0.04 2.12 1.53 1h95A2 VAL 34 HG13 -0.76 0.03 -0.30 -0.04 0.97 -0.11 1h95A2 VAL 34 HG23 -0.40 0.04 -0.22 -0.04 0.95 0.34 1h95A2 PHE 35 H -0.27 0.68 0.35 -0.55 8.34 8.55 1h95A2 PHE 35 HA -0.04 0.16 0.66 -0.75 4.62 4.65 1h95A2 PHE 35 HB2 -0.01 -0.03 0.09 -0.04 3.15 3.16 1h95A2 PHE 35 HB3 0.02 -0.01 0.00 -0.04 3.06 3.04 1h95A2 PHE 35 HD2 0.05 0.07 -0.15 -0.04 7.28 7.21 1h95A2 PHE 35 HE2 -0.07 -0.05 -0.08 -0.04 7.38 7.15 1h95A2 PHE 35 HZ -0.12 -0.00 -0.05 -0.04 7.32 7.11 1h95A2 VAL 36 H -0.04 0.58 0.39 -0.55 8.24 8.63 1h95A2 VAL 36 HA -0.24 0.07 0.93 -0.75 4.13 4.13 1h95A2 VAL 36 HB -0.14 -0.01 -0.10 -0.04 2.12 1.82 1h95A2 VAL 36 HG13 -0.09 0.02 -0.23 -0.04 0.97 0.62 1h95A2 VAL 36 HG23 -0.21 0.03 -0.33 -0.04 0.95 0.40 1h95A2 HIS 37 H -0.28 0.15 0.26 -0.55 8.41 8.00 1h95A2 HIS 37 HA 0.09 0.32 0.81 -0.75 4.63 5.10 1h95A2 HIS 37 HB2 0.11 -0.13 0.08 -0.04 3.26 3.28 1h95A2 HIS 37 HB3 0.29 0.03 0.21 -0.04 3.20 3.69 1h95A2 HIS 37 HD2 -0.27 0.12 -0.42 -0.04 6.97 6.36 1h95A2 HIS 37 HE1 0.04 0.01 -0.01 -0.04 7.75 7.75 1h95A2 GLN 38 H 0.27 0.17 0.17 -0.55 8.47 8.53 1h95A2 GLN 38 HA 0.11 0.14 0.41 -0.75 4.36 4.26 1h95A2 GLN 38 HB2 0.09 0.06 0.20 -0.04 2.15 2.47 1h95A2 GLN 38 HB3 0.14 0.26 0.24 -0.04 2.02 2.62 1h95A2 GLN 38 HG2 0.13 -0.15 0.11 -0.04 2.40 2.45 1h95A2 GLN 38 HG3 0.09 0.00 -0.09 -0.04 2.39 2.35 1h95A2 GLN 38 HE21 0.06 -0.08 0.04 -0.04 6.97 6.96 1h95A2 GLN 38 HE22 0.03 -0.01 0.04 -0.04 7.69 7.71 1h95A2 THR 39 H 0.14 -0.00 -0.24 -0.55 8.28 7.63 1h95A2 THR 39 HA 0.06 0.16 0.58 -0.75 4.39 4.43 1h95A2 THR 39 HB 0.09 -0.02 0.09 -0.04 4.32 4.44 1h95A2 THR 39 HG23 0.11 -0.02 -0.04 -0.04 1.22 1.23 1h95A2 ALA 40 H 0.01 0.33 -0.13 -0.55 8.40 8.07 1h95A2 ALA 40 HA -0.01 0.01 0.61 -0.75 4.34 4.20 1h95A2 ALA 40 HB3 -0.09 -0.01 0.06 -0.04 1.41 1.33 1h95A2 ILE 41 H 0.03 0.18 -0.25 -0.55 8.25 7.65 1h95A2 ILE 41 HA 0.01 0.05 0.64 -0.75 4.18 4.13 1h95A2 ILE 41 HB 0.06 0.09 0.16 -0.04 1.89 2.16 1h95A2 ILE 41 HG12 -0.01 -0.02 -0.13 -0.04 1.49 1.28 1h95A2 ILE 41 HG13 0.01 0.01 -0.09 -0.04 1.21 1.10 1h95A2 ILE 41 HG23 0.06 -0.00 -0.13 -0.04 0.93 0.82 1h95A2 ILE 41 HD13 0.10 -0.01 -0.16 -0.04 0.88 0.77 1h95A2 LYS 42 H 0.01 0.33 0.22 -0.55 8.42 8.43 1h95A2 LYS 42 HA 0.01 0.00 0.23 -0.75 4.32 3.81 1h95A2 LYS 42 HB2 0.02 0.15 -0.01 -0.04 1.87 1.98 1h95A2 LYS 42 HB3 0.01 -0.07 0.06 -0.04 1.79 1.75 1h95A2 LYS 42 HG2 0.01 0.05 0.01 -0.04 1.46 1.49 1h95A2 LYS 42 HG3 0.03 -0.04 -0.29 -0.04 1.46 1.12 1h95A2 LYS 42 HD2 0.01 -0.02 -0.09 -0.04 1.69 1.54 1h95A2 LYS 42 HD3 0.00 -0.00 -0.04 -0.04 1.68 1.59 1h95A2 LYS 42 HE2 0.04 -0.03 -0.12 -0.04 2.99 2.83 1h95A2 LYS 42 HE3 0.01 0.05 -0.12 -0.04 2.99 2.90 1h95A2 LYS 43 H 0.01 0.27 -0.02 -0.55 8.42 8.12 1h95A2 LYS 43 HA 0.01 0.12 0.51 -0.75 4.32 4.21 1h95A2 LYS 43 HB2 0.01 0.03 -0.23 -0.04 1.87 1.64 1h95A2 LYS 43 HB3 0.01 -0.04 0.05 -0.04 1.79 1.77 1h95A2 LYS 43 HG2 0.01 -0.05 -0.03 -0.04 1.46 1.34 1h95A2 LYS 43 HG3 0.01 -0.02 -0.07 -0.04 1.46 1.34 1h95A2 LYS 43 HD2 0.01 -0.07 0.03 -0.04 1.69 1.62 1h95A2 LYS 43 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 1h95A2 LYS 43 HE2 0.02 -0.09 0.07 -0.04 2.99 2.95 1h95A2 LYS 43 HE3 0.02 -0.07 0.11 -0.04 2.99 3.01 1h95A2 ASN 44 H 0.01 0.18 0.03 -0.55 8.53 8.20 1h95A2 ASN 44 HA 0.01 0.02 0.38 -0.75 4.76 4.42 1h95A2 ASN 44 HB2 0.01 -0.03 -0.03 -0.04 2.88 2.78 1h95A2 ASN 44 HB3 0.00 -0.01 0.09 -0.04 2.79 2.84 1h95A2 ASN 44 HD21 0.01 -0.01 0.00 -0.04 7.03 6.99 1h95A2 ASN 44 HD22 0.01 -0.01 0.00 -0.04 7.74 7.70 1h95A2 ASN 45 H -0.00 0.19 0.37 -0.55 8.53 8.54 1h95A2 ASN 45 HA -0.01 0.04 0.45 -0.75 4.76 4.48 1h95A2 ASN 45 HB2 -0.00 -0.09 0.18 -0.04 2.88 2.92 1h95A2 ASN 45 HB3 -0.01 0.01 0.19 -0.04 2.79 2.94 1h95A2 ASN 45 HD21 -0.01 0.00 -0.05 -0.04 7.03 6.93 1h95A2 ASN 45 HD22 -0.01 -0.06 0.01 -0.04 7.74 7.63 1h95A2 PRO 46 HA -0.02 0.11 0.38 -0.51 4.44 4.40 1h95A2 PRO 46 HB2 -0.10 0.03 0.04 -0.04 2.28 2.22 1h95A2 PRO 46 HB3 -0.04 0.07 0.08 -0.04 2.02 2.09 1h95A2 PRO 46 HG2 -0.06 -0.04 0.02 -0.04 2.03 1.91 1h95A2 PRO 46 HG3 -0.05 0.03 0.07 -0.04 2.03 2.04 1h95A2 PRO 46 HD2 -0.02 0.02 0.25 -0.04 3.68 3.88 1h95A2 PRO 46 HD3 -0.02 0.29 0.30 -0.04 3.65 4.18 1h95A2 ARG 47 H -0.05 0.24 -0.03 -0.55 8.46 8.07 1h95A2 ARG 47 HA -0.05 0.06 0.62 -0.75 4.34 4.23 1h95A2 ARG 47 HB2 -0.02 0.09 -0.15 -0.04 1.90 1.79 1h95A2 ARG 47 HB3 -0.01 0.00 0.11 -0.04 1.80 1.86 1h95A2 ARG 47 HG2 -0.01 -0.03 -0.00 -0.04 1.67 1.59 1h95A2 ARG 47 HG3 -0.01 -0.01 -0.06 -0.04 1.67 1.55 1h95A2 ARG 47 HD2 -0.02 -0.01 0.02 -0.04 3.22 3.17 1h95A2 ARG 47 HD3 -0.01 0.04 0.03 -0.04 3.22 3.23 1h95A2 LYS 48 H -0.12 0.11 -0.03 -0.55 8.42 7.83 1h95A2 LYS 48 HA -0.23 0.00 0.29 -0.75 4.32 3.62 1h95A2 LYS 48 HB2 -0.00 0.23 0.21 -0.04 1.87 2.27 1h95A2 LYS 48 HB3 0.01 -0.13 0.23 -0.04 1.79 1.86 1h95A2 LYS 48 HG2 -0.03 -0.02 0.00 -0.04 1.46 1.37 1h95A2 LYS 48 HG3 -0.02 -0.02 -0.28 -0.04 1.46 1.10 1h95A2 LYS 48 HD2 0.02 0.08 0.01 -0.04 1.69 1.77 1h95A2 LYS 48 HD3 0.03 -0.04 0.03 -0.04 1.68 1.66 1h95A2 LYS 48 HE2 0.02 0.01 0.00 -0.04 2.99 2.97 1h95A2 LYS 48 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1h95A2 TYR 49 H 0.09 0.16 0.18 -0.55 8.29 8.17 1h95A2 TYR 49 HA 0.02 0.17 0.82 -0.75 4.56 4.83 1h95A2 TYR 49 HB2 0.01 -0.05 -0.03 -0.04 3.06 2.95 1h95A2 TYR 49 HB3 0.01 0.09 -0.12 -0.04 2.98 2.92 1h95A2 TYR 49 HD2 0.01 0.01 -0.02 -0.04 7.15 7.12 1h95A2 TYR 49 HE2 0.01 0.00 -0.04 -0.04 6.85 6.78 1h95A2 LEU 50 H 0.16 0.20 0.05 -0.55 8.37 8.24 1h95A2 LEU 50 HA 0.09 0.12 0.84 -0.75 4.35 4.65 1h95A2 LEU 50 HB2 0.11 0.05 0.04 -0.04 1.64 1.79 1h95A2 LEU 50 HB3 0.10 -0.00 0.11 -0.04 1.64 1.81 1h95A2 LEU 50 HG 0.09 0.00 -0.23 -0.04 1.64 1.47 1h95A2 LEU 50 HD13 0.11 0.02 -0.02 -0.04 0.93 1.00 1h95A2 LEU 50 HD23 0.22 -0.01 -0.11 -0.04 0.89 0.95 1h95A2 ARG 51 H 0.07 0.18 0.04 -0.55 8.46 8.19 1h95A2 ARG 51 HA 0.01 0.13 0.60 -0.75 4.34 4.33 1h95A2 ARG 51 HB2 0.04 -0.00 0.13 -0.04 1.90 2.03 1h95A2 ARG 51 HB3 0.00 0.00 -0.03 -0.04 1.80 1.73 1h95A2 ARG 51 HG2 -0.03 0.01 -0.07 -0.04 1.67 1.54 1h95A2 ARG 51 HG3 0.09 -0.02 -0.22 -0.04 1.67 1.48 1h95A2 ARG 51 HD2 0.05 0.03 0.01 -0.04 3.22 3.27 1h95A2 ARG 51 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.17 1h95A2 SER 52 H 0.03 0.13 0.15 -0.55 8.46 8.23 1h95A2 SER 52 HA -0.01 0.17 0.92 -0.75 4.49 4.82 1h95A2 SER 52 HB2 0.01 -0.01 -0.03 -0.04 3.95 3.88 1h95A2 SER 52 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 1h95A2 VAL 53 H -0.00 0.20 0.18 -0.55 8.24 8.07 1h95A2 VAL 53 HA 0.07 0.18 0.85 -0.75 4.13 4.47 1h95A2 VAL 53 HB 0.06 0.04 0.02 -0.04 2.12 2.19 1h95A2 VAL 53 HG13 -0.03 0.02 -0.22 -0.04 0.97 0.69 1h95A2 VAL 53 HG23 -0.10 -0.01 -0.02 -0.04 0.95 0.78 1h95A2 GLY 54 H 0.10 0.25 0.15 -0.55 8.43 8.38 1h95A2 GLY 54 HA2 0.06 0.06 0.28 -0.51 4.01 3.90 1h95A2 GLY 54 HA3 0.07 0.09 0.81 -0.51 4.01 4.47 1h95A2 ASP 55 H 0.10 0.11 0.15 -0.55 8.40 8.20 1h95A2 ASP 55 HA 0.12 0.23 0.59 -0.75 4.63 4.81 1h95A2 ASP 55 HB2 0.04 -0.03 0.11 -0.04 2.71 2.78 1h95A2 ASP 55 HB3 0.20 -0.01 0.09 -0.04 2.70 2.95 1h95A2 GLY 56 H 0.04 0.47 0.50 -0.55 8.43 8.89 1h95A2 GLY 56 HA2 0.01 0.05 0.51 -0.51 4.01 4.07 1h95A2 GLY 56 HA3 0.01 -0.02 0.31 -0.51 4.01 3.80 1h95A2 GLU 57 H 0.06 0.21 -0.07 -0.55 8.60 8.26 1h95A2 GLU 57 HA 0.03 0.06 0.58 -0.75 4.29 4.21 1h95A2 GLU 57 HB2 0.08 0.06 0.12 -0.04 2.09 2.31 1h95A2 GLU 57 HB3 0.05 0.04 0.09 -0.04 1.99 2.13 1h95A2 GLU 57 HG2 0.04 -0.02 -0.02 -0.04 2.34 2.29 1h95A2 GLU 57 HG3 0.05 0.05 -0.23 -0.04 2.34 2.17 1h95A2 THR 58 H 0.02 0.12 0.22 -0.55 8.28 8.09 1h95A2 THR 58 HA 0.03 0.29 1.00 -0.75 4.39 4.95 1h95A2 THR 58 HB -0.01 -0.02 0.00 -0.04 4.32 4.25 1h95A2 THR 58 HG23 0.01 0.02 -0.11 -0.04 1.22 1.10 1h95A2 VAL 59 H 0.04 0.63 0.40 -0.55 8.24 8.77 1h95A2 VAL 59 HA 0.00 0.11 0.75 -0.75 4.13 4.24 1h95A2 VAL 59 HB 0.02 0.06 -0.33 -0.04 2.12 1.83 1h95A2 VAL 59 HG13 0.12 -0.01 -0.25 -0.04 0.97 0.79 1h95A2 VAL 59 HG23 0.02 0.06 -0.07 -0.04 0.95 0.92 1h95A2 GLU 60 H -0.02 0.17 0.06 -0.55 8.60 8.26 1h95A2 GLU 60 HA -0.41 0.35 1.10 -0.75 4.29 4.58 1h95A2 GLU 60 HB2 -0.16 0.03 -0.02 -0.04 2.09 1.89 1h95A2 GLU 60 HB3 -0.14 -0.00 -0.05 -0.04 1.99 1.76 1h95A2 GLU 60 HG2 -0.04 -0.05 0.05 -0.04 2.34 2.26 1h95A2 GLU 60 HG3 -0.04 -0.02 0.04 -0.04 2.34 2.27 1h95A2 PHE 61 H -0.72 0.78 0.34 -0.55 8.34 8.18 1h95A2 PHE 61 HA -0.04 0.22 0.52 -0.75 4.62 4.57 1h95A2 PHE 61 HB2 -0.06 0.03 0.07 -0.04 3.15 3.15 1h95A2 PHE 61 HB3 -0.07 0.05 -0.19 -0.04 3.06 2.82 1h95A2 PHE 61 HD2 -0.06 0.07 -0.64 -0.04 7.28 6.61 1h95A2 PHE 61 HE2 -0.05 -0.04 -0.31 -0.04 7.38 6.93 1h95A2 PHE 61 HZ -0.05 -0.07 -0.38 -0.04 7.32 6.78 1h95A2 ASP 62 H 0.14 0.18 0.34 -0.55 8.40 8.51 1h95A2 ASP 62 HA 0.04 0.07 0.97 -0.75 4.63 4.95 1h95A2 ASP 62 HB2 0.05 -0.11 0.15 -0.04 2.71 2.75 1h95A2 ASP 62 HB3 0.03 0.15 0.14 -0.04 2.70 2.98 1h95A2 VAL 63 H 0.07 0.76 0.23 -0.55 8.24 8.75 1h95A2 VAL 63 HA 0.08 0.34 0.94 -0.75 4.13 4.74 1h95A2 VAL 63 HB 0.06 -0.16 0.27 -0.04 2.12 2.25 1h95A2 VAL 63 HG13 0.02 0.00 -0.11 -0.04 0.97 0.84 1h95A2 VAL 63 HG23 0.22 0.01 -0.17 -0.04 0.95 0.96 1h95A2 VAL 64 H 0.02 0.70 0.00 -0.55 8.24 8.42 1h95A2 VAL 64 HA 0.02 0.04 0.98 -0.75 4.13 4.42 1h95A2 VAL 64 HB 0.02 0.04 -0.12 -0.04 2.12 2.02 1h95A2 VAL 64 HG13 0.02 0.02 -0.27 -0.04 0.97 0.69 1h95A2 VAL 64 HG23 0.02 -0.01 -0.29 -0.04 0.95 0.62 1h95A2 GLU 65 H 0.02 0.16 0.08 -0.55 8.60 8.31 1h95A2 GLU 65 HA 0.04 -0.01 0.73 -0.75 4.29 4.29 1h95A2 GLU 65 HB2 0.02 -0.03 -0.10 -0.04 2.09 1.93 1h95A2 GLU 65 HB3 0.02 0.08 -0.24 -0.04 1.99 1.81 1h95A2 GLU 65 HG2 0.03 0.09 -0.49 -0.04 2.34 1.93 1h95A2 GLU 65 HG3 0.04 -0.13 -0.45 -0.04 2.34 1.76 1h95A2 GLY 66 H 0.04 0.05 0.13 -0.55 8.43 8.10 1h95A2 GLY 66 HA2 0.03 -0.02 0.28 -0.51 4.01 3.80 1h95A2 GLY 66 HA3 0.02 0.19 0.77 -0.51 4.01 4.48 1h95A2 GLU 67 H 0.05 -0.03 0.12 -0.55 8.60 8.18 1h95A2 GLU 67 HA 0.02 0.21 0.65 -0.75 4.29 4.42 1h95A2 GLU 67 HB2 0.04 0.05 0.24 -0.04 2.09 2.37 1h95A2 GLU 67 HB3 0.01 -0.03 0.23 -0.04 1.99 2.16 1h95A2 GLU 67 HG2 0.02 0.08 -0.03 -0.04 2.34 2.36 1h95A2 GLU 67 HG3 0.04 -0.07 0.02 -0.04 2.34 2.28 1h95A2 LYS 68 H 0.02 0.10 0.17 -0.55 8.42 8.15 1h95A2 LYS 68 HA 0.03 0.16 0.46 -0.75 4.32 4.21 1h95A2 LYS 68 HB2 0.01 -0.03 0.14 -0.04 1.87 1.94 1h95A2 LYS 68 HB3 0.02 0.03 0.07 -0.04 1.79 1.88 1h95A2 LYS 68 HG2 0.01 0.06 0.01 -0.04 1.46 1.50 1h95A2 LYS 68 HG3 0.00 -0.07 0.06 -0.04 1.46 1.41 1h95A2 LYS 68 HD2 -0.00 0.02 0.02 -0.04 1.69 1.69 1h95A2 LYS 68 HD3 -0.00 0.01 0.02 -0.04 1.68 1.66 1h95A2 LYS 68 HE2 -0.03 -0.00 0.03 -0.04 2.99 2.94 1h95A2 LYS 68 HE3 -0.02 0.01 0.02 -0.04 2.99 2.95 1h95A2 GLY 69 H 0.11 0.16 0.04 -0.55 8.43 8.19 1h95A2 GLY 69 HA2 0.25 0.04 0.30 -0.51 4.01 4.09 1h95A2 GLY 69 HA3 0.07 0.19 0.66 -0.51 4.01 4.42 1h95A2 ALA 70 H 0.01 0.19 0.15 -0.55 8.40 8.20 1h95A2 ALA 70 HA 0.06 0.01 0.50 -0.75 4.34 4.16 1h95A2 ALA 70 HB3 -0.01 -0.00 -0.20 -0.04 1.41 1.16 1h95A2 GLU 71 H 0.04 0.64 0.34 -0.55 8.60 9.07 1h95A2 GLU 71 HA 0.02 0.16 1.02 -0.75 4.29 4.74 1h95A2 GLU 71 HB2 -0.08 0.03 0.31 -0.04 2.09 2.31 1h95A2 GLU 71 HB3 0.08 -0.07 0.12 -0.04 1.99 2.09 1h95A2 GLU 71 HG2 0.04 0.06 0.15 -0.04 2.34 2.54 1h95A2 GLU 71 HG3 -0.00 -0.01 -0.08 -0.04 2.34 2.20 1h95A2 ALA 72 H -0.11 0.36 0.34 -0.55 8.40 8.44 1h95A2 ALA 72 HA 0.02 0.28 0.89 -0.75 4.34 4.77 1h95A2 ALA 72 HB3 -0.11 0.02 -0.10 -0.04 1.41 1.18 1h95A2 ALA 73 H 0.05 0.09 0.35 -0.55 8.40 8.35 1h95A2 ALA 73 HA -0.01 0.17 0.71 -0.75 4.34 4.46 1h95A2 ALA 73 HB3 0.01 0.01 0.02 -0.04 1.41 1.41 1h95A2 ASN 74 H 0.01 0.26 0.20 -0.55 8.53 8.45 1h95A2 ASN 74 HA 0.01 0.14 0.30 -0.75 4.76 4.46 1h95A2 ASN 74 HB2 0.01 -0.01 -0.07 -0.04 2.88 2.76 1h95A2 ASN 74 HB3 0.00 0.03 0.11 -0.04 2.79 2.88 1h95A2 ASN 74 HD21 0.01 -0.05 -0.19 -0.04 7.03 6.76 1h95A2 ASN 74 HD22 0.01 0.04 -0.06 -0.04 7.74 7.68 1h95A2 VAL 75 H 0.01 0.48 -0.03 -0.55 8.24 8.15 1h95A2 VAL 75 HA 0.05 0.26 0.54 -0.75 4.13 4.22 1h95A2 VAL 75 HB -0.00 -0.03 0.03 -0.04 2.12 2.07 1h95A2 VAL 75 HG13 0.01 0.03 -0.16 -0.04 0.97 0.82 1h95A2 VAL 75 HG23 0.02 -0.03 -0.21 -0.04 0.95 0.69 1h95A2 THR 76 H 0.01 0.27 0.24 -0.55 8.28 8.25 1h95A2 THR 76 HA 0.01 0.17 0.79 -0.75 4.39 4.60 1h95A2 THR 76 HB -0.01 -0.12 0.20 -0.04 4.32 4.35 1h95A2 THR 76 HG23 -0.00 0.06 0.03 -0.04 1.22 1.27 1h95A2 GLY 77 H -0.01 0.09 0.15 -0.55 8.43 8.11 1h95A2 GLY 77 HA2 0.01 0.26 0.89 -0.51 4.01 4.66 1h95A2 GLY 77 HA3 -0.01 -0.06 0.40 -0.51 4.01 3.83 1h95A2 PRO 78 HA 0.00 0.05 0.60 -0.51 4.44 4.58 1h95A2 PRO 78 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 1h95A2 PRO 78 HB3 -0.00 0.00 0.11 -0.04 2.02 2.09 1h95A2 PRO 78 HG2 0.01 0.07 0.06 -0.04 2.03 2.13 1h95A2 PRO 78 HG3 0.00 0.03 0.08 -0.04 2.03 2.10 1h95A2 PRO 78 HD2 0.01 0.19 0.28 -0.04 3.68 4.12 1h95A2 PRO 78 HD3 -0.01 0.07 0.20 -0.04 3.65 3.87 1h95A2 GLY 79 H 0.01 0.05 0.07 -0.55 8.43 8.01 1h95A2 GLY 79 HA2 0.02 0.18 0.23 -0.51 4.01 3.93 1h95A2 GLY 79 HA3 0.02 0.06 0.15 -0.51 4.01 3.73