============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 30 rings ring int. center anis. iso. TYR 5 0.840 0.968 -4.959 18.683 -99.200 -91.000 TYR 8 0.840 -7.850 4.196 17.996 -99.200 -91.000 TRP 9 1.040 -9.124 2.796 28.481 -99.200 -91.000 TRP6 9 1.020 -7.675 1.019 29.089 -99.200 -91.000 PHE 16 1.000 -10.241 -1.105 26.053 -99.200 -91.000 TYR 21 0.840 -8.267 -4.289 23.079 -99.200 -91.000 HIS 22 0.900 -6.367 -11.760 23.858 -99.200 -91.000 TYR 30 0.840 7.986 2.343 20.653 -99.200 -91.000 PHE 34 1.000 -3.951 6.494 19.061 -99.200 -91.000 HIS 37 0.900 -9.840 14.579 20.032 -99.200 -91.000 TYR 38 0.840 -16.029 12.124 23.532 -99.200 -91.000 TYR 50 0.840 -12.655 5.754 30.583 -99.200 -91.000 TYR 53 0.840 -5.677 4.054 38.457 -99.200 -91.000 PHE 57 1.000 -5.451 -12.824 36.714 -99.200 -91.000 TYR 60 0.840 -7.331 -8.063 33.508 -99.200 -91.000 HIS 65 0.900 -9.572 2.730 40.965 -99.200 -91.000 PHE 70 1.000 3.925 0.948 39.041 -99.200 -91.000 TRP 73 1.040 0.324 6.480 30.255 -99.200 -91.000 TRP6 73 1.020 0.001 4.170 29.885 -99.200 -91.000 HIS 79 0.900 -14.444 18.500 23.890 -99.200 -91.000 PHE 87 1.000 -1.568 9.930 28.385 -99.200 -91.000 PHE 91 1.000 4.326 -3.128 25.876 -99.200 -91.000 PHE 94 1.000 18.953 0.547 31.492 -99.200 -91.000 PHE 97 1.000 15.285 8.617 30.213 -99.200 -91.000 PHE 101 1.000 6.571 -1.847 34.970 -99.200 -91.000 PHE 103 1.000 6.563 -2.841 30.275 -99.200 -91.000 TYR 109 0.840 4.684 -6.941 32.231 -99.200 -91.000 PHE 110 1.000 -2.354 -9.101 34.220 -99.200 -91.000 TYR 111 0.840 -0.978 -1.541 30.682 -99.200 -91.000 PHE 130 1.000 2.836 -14.083 26.796 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1shxA1 VAL 32 HA -0.36 0.31 0.32 -0.75 4.13 3.63 1shxA1 VAL 32 HB -0.10 -0.01 0.12 -0.04 2.12 2.09 1shxA1 VAL 32 HG13 -0.29 -0.01 0.16 -0.04 0.97 0.80 1shxA1 VAL 32 HG23 -0.05 -0.01 0.12 -0.04 0.95 0.96 1shxA1 ALA 33 H -0.15 0.12 0.17 -0.55 8.40 7.99 1shxA1 ALA 33 HA -0.05 0.21 0.82 -0.75 4.34 4.57 1shxA1 ALA 33 HB3 -0.01 0.01 0.07 -0.04 1.41 1.42 1shxA1 ASP 34 H -0.17 -0.13 0.12 -0.55 8.40 7.67 1shxA1 ASP 34 HA 0.10 0.17 0.65 -0.75 4.63 4.80 1shxA1 ASP 34 HB2 0.01 -0.06 0.01 -0.04 2.71 2.63 1shxA1 ASP 34 HB3 0.12 0.02 0.00 -0.04 2.70 2.80 1shxA1 ARG 35 H -0.13 0.01 0.20 -0.55 8.46 8.00 1shxA1 ARG 35 HA 0.16 0.27 1.00 -0.75 4.34 5.02 1shxA1 ARG 35 HB2 -0.04 -0.02 0.10 -0.04 1.90 1.90 1shxA1 ARG 35 HB3 0.00 0.02 -0.11 -0.04 1.80 1.68 1shxA1 ARG 35 HG2 0.03 0.10 -0.16 -0.04 1.67 1.60 1shxA1 ARG 35 HG3 -0.07 -0.02 -0.12 -0.04 1.67 1.43 1shxA1 ARG 35 HD2 -0.12 -0.00 -0.08 -0.04 3.22 2.98 1shxA1 ARG 35 HD3 -0.10 -0.00 -0.13 -0.04 3.22 2.95 1shxA1 TYR 36 H 0.27 0.73 0.31 -0.55 8.29 9.04 1shxA1 TYR 36 HA 0.06 0.17 0.99 -0.75 4.56 5.03 1shxA1 TYR 36 HB2 0.07 -0.02 0.14 -0.04 3.06 3.22 1shxA1 TYR 36 HB3 0.05 0.03 -0.05 -0.04 2.98 2.96 1shxA1 TYR 36 HD2 0.06 0.04 -0.10 -0.04 7.15 7.11 1shxA1 TYR 36 HE2 0.01 -0.05 -0.07 -0.04 6.85 6.70 1shxA1 ALA 37 H 0.11 0.19 0.15 -0.55 8.40 8.31 1shxA1 ALA 37 HA 0.19 0.21 0.78 -0.75 4.34 4.77 1shxA1 ALA 37 HB3 0.05 0.00 0.04 -0.04 1.41 1.46 1shxA1 VAL 38 H 0.11 0.80 0.33 -0.55 8.24 8.92 1shxA1 VAL 38 HA 0.24 0.12 0.86 -0.75 4.13 4.59 1shxA1 VAL 38 HB 0.12 0.01 -0.02 -0.04 2.12 2.19 1shxA1 VAL 38 HG13 0.32 -0.02 -0.27 -0.04 0.97 0.95 1shxA1 VAL 38 HG23 0.01 0.00 -0.32 -0.04 0.95 0.60 1shxA1 TYR 39 H 0.41 0.18 0.05 -0.55 8.29 8.39 1shxA1 TYR 39 HA 0.30 0.22 0.80 -0.75 4.56 5.13 1shxA1 TYR 39 HB2 0.12 -0.06 0.18 -0.04 3.06 3.27 1shxA1 TYR 39 HB3 0.11 0.03 0.02 -0.04 2.98 3.10 1shxA1 TYR 39 HD2 0.01 0.04 -0.05 -0.04 7.15 7.10 1shxA1 TYR 39 HE2 -0.39 0.03 -0.07 -0.04 6.85 6.38 1shxA1 TRP 40 H 0.41 0.57 0.12 -0.55 7.97 8.51 1shxA1 TRP 40 HA -0.09 0.06 0.47 -0.75 4.62 4.31 1shxA1 TRP 40 HB2 0.00 -0.00 -0.10 -0.04 3.23 3.09 1shxA1 TRP 40 HB3 -0.03 0.01 0.07 -0.04 3.23 3.24 1shxA1 TRP 40 HD1 -0.74 -0.03 -0.29 -0.04 7.22 6.12 1shxA1 TRP 40 HE1 -0.82 -0.04 -0.18 -0.04 10.20 9.12 1shxA1 TRP 40 HE3 0.10 -0.00 -0.23 -0.04 7.59 7.42 1shxA1 TRP 40 HZ2 -0.06 0.07 -0.45 -0.04 7.44 6.95 1shxA1 TRP 40 HZ3 0.19 0.01 -0.27 -0.04 7.13 7.02 1shxA1 TRP 40 HH2 0.28 0.06 -0.54 -0.04 7.19 6.95 1shxA1 ASN 41 H 0.02 0.49 0.27 -0.55 8.53 8.76 1shxA1 ASN 41 HA 0.26 0.11 0.54 -0.75 4.76 4.92 1shxA1 ASN 41 HB2 0.21 -0.01 0.12 -0.04 2.88 3.15 1shxA1 ASN 41 HB3 0.21 0.15 -0.31 -0.04 2.79 2.80 1shxA1 ASN 41 HD21 0.10 0.02 -0.11 -0.04 7.03 7.00 1shxA1 ASN 41 HD22 0.19 0.07 -0.28 -0.04 7.74 7.68 1shxA1 SER 42 H 0.21 0.19 0.10 -0.55 8.46 8.42 1shxA1 SER 42 HA 0.05 0.14 0.43 -0.75 4.49 4.35 1shxA1 SER 42 HB2 0.09 0.07 0.11 -0.04 3.95 4.18 1shxA1 SER 42 HB3 0.16 -0.00 0.07 -0.04 3.93 4.11 1shxA1 SER 43 H 0.10 0.05 -0.41 -0.55 8.46 7.66 1shxA1 SER 43 HA 0.06 0.19 0.63 -0.75 4.49 4.61 1shxA1 SER 43 HB2 0.06 -0.01 -0.02 -0.04 3.95 3.93 1shxA1 SER 43 HB3 0.04 0.02 0.10 -0.04 3.93 4.05 1shxA1 ASN 44 H 0.11 0.30 -0.24 -0.55 8.53 8.15 1shxA1 ASN 44 HA 0.04 0.15 0.62 -0.75 4.76 4.81 1shxA1 ASN 44 HB2 0.20 0.07 0.20 -0.04 2.88 3.31 1shxA1 ASN 44 HB3 0.30 -0.01 0.29 -0.04 2.79 3.33 1shxA1 ASN 44 HD21 0.18 -0.05 0.10 -0.04 7.03 7.21 1shxA1 ASN 44 HD22 0.38 0.49 0.24 -0.04 7.74 8.81 1shxA1 PRO 45 HA -0.01 0.09 0.38 -0.51 4.44 4.40 1shxA1 PRO 45 HB2 -0.05 0.04 0.02 -0.04 2.28 2.25 1shxA1 PRO 45 HB3 -0.02 0.08 0.13 -0.04 2.02 2.17 1shxA1 PRO 45 HG2 -0.08 -0.03 0.12 -0.04 2.03 1.99 1shxA1 PRO 45 HG3 -0.05 0.08 0.12 -0.04 2.03 2.14 1shxA1 PRO 45 HD2 -0.03 0.05 0.31 -0.04 3.68 3.96 1shxA1 PRO 45 HD3 -0.01 0.31 0.32 -0.04 3.65 4.23 1shxA1 ARG 46 H -0.17 0.13 -0.22 -0.55 8.46 7.65 1shxA1 ARG 46 HA -0.27 0.10 0.42 -0.75 4.34 3.84 1shxA1 ARG 46 HB2 -0.75 -0.01 0.07 -0.04 1.90 1.17 1shxA1 ARG 46 HB3 -1.53 0.02 0.04 -0.04 1.80 0.29 1shxA1 ARG 46 HG2 -0.30 -0.02 0.03 -0.04 1.67 1.34 1shxA1 ARG 46 HG3 -0.40 0.02 0.06 -0.04 1.67 1.31 1shxA1 ARG 46 HD2 -0.70 -0.02 0.06 -0.04 3.22 2.52 1shxA1 ARG 46 HD3 -0.29 0.02 0.04 -0.04 3.22 2.95 1shxA1 PHE 47 H -0.01 0.30 -0.21 -0.55 8.34 7.87 1shxA1 PHE 47 HA 0.01 0.09 0.63 -0.75 4.62 4.59 1shxA1 PHE 47 HB2 -0.10 0.13 0.17 -0.04 3.15 3.32 1shxA1 PHE 47 HB3 -0.16 -0.01 -0.05 -0.04 3.06 2.79 1shxA1 PHE 47 HD2 -0.18 0.03 0.13 -0.04 7.28 7.22 1shxA1 PHE 47 HE2 -0.46 0.08 -0.35 -0.04 7.38 6.61 1shxA1 PHE 47 HZ -0.81 -0.01 -0.24 -0.04 7.32 6.21 1shxA1 GLN 48 H 0.08 0.42 -0.02 -0.55 8.47 8.40 1shxA1 GLN 48 HA 0.06 0.03 0.40 -0.75 4.36 4.10 1shxA1 GLN 48 HB2 0.05 0.09 -0.02 -0.04 2.15 2.22 1shxA1 GLN 48 HB3 0.02 0.07 0.12 -0.04 2.02 2.18 1shxA1 GLN 48 HG2 0.03 -0.03 -0.02 -0.04 2.40 2.33 1shxA1 GLN 48 HG3 0.03 -0.01 -0.06 -0.04 2.39 2.30 1shxA1 GLN 48 HE21 0.06 -0.11 0.05 -0.04 6.97 6.92 1shxA1 GLN 48 HE22 0.06 0.37 0.12 -0.04 7.69 8.20 1shxA1 ARG 49 H -0.00 0.44 -0.26 -0.55 8.46 8.09 1shxA1 ARG 49 HA 0.02 0.03 0.34 -0.75 4.34 3.98 1shxA1 ARG 49 HB2 -0.02 0.04 0.00 -0.04 1.90 1.88 1shxA1 ARG 49 HB3 0.01 -0.03 0.04 -0.04 1.80 1.77 1shxA1 ARG 49 HG2 -0.01 -0.04 0.03 -0.04 1.67 1.61 1shxA1 ARG 49 HG3 -0.03 0.27 0.09 -0.04 1.67 1.96 1shxA1 ARG 49 HD2 -0.04 -0.05 -0.03 -0.04 3.22 3.07 1shxA1 ARG 49 HD3 -0.06 -0.03 -0.02 -0.04 3.22 3.06 1shxA1 GLY 50 H 0.06 0.29 -0.69 -0.55 8.43 7.55 1shxA1 GLY 50 HA2 0.10 0.07 0.37 -0.51 4.01 4.03 1shxA1 GLY 50 HA3 0.06 0.07 0.34 -0.51 4.01 3.96 1shxA1 ASP 51 H 0.08 0.10 -0.22 -0.55 8.40 7.81 1shxA1 ASP 51 HA 0.20 0.19 0.71 -0.75 4.63 4.97 1shxA1 ASP 51 HB2 0.11 -0.05 0.12 -0.04 2.71 2.85 1shxA1 ASP 51 HB3 0.09 0.09 -0.15 -0.04 2.70 2.69 1shxA1 TYR 52 H 0.18 0.13 0.05 -0.55 8.29 8.10 1shxA1 TYR 52 HA -0.03 -0.01 0.46 -0.75 4.56 4.23 1shxA1 TYR 52 HB2 -0.38 0.15 0.06 -0.04 3.06 2.86 1shxA1 TYR 52 HB3 -0.27 0.09 0.18 -0.04 2.98 2.93 1shxA1 TYR 52 HD2 -1.26 0.01 -0.06 -0.04 7.15 5.79 1shxA1 TYR 52 HE2 -0.32 0.00 -0.07 -0.04 6.85 6.42 1shxA1 HIS 53 H 0.28 0.22 0.31 -0.55 8.41 8.68 1shxA1 HIS 53 HA 0.06 0.23 0.90 -0.75 4.63 5.07 1shxA1 HIS 53 HB2 0.06 -0.05 0.03 -0.04 3.26 3.26 1shxA1 HIS 53 HB3 0.11 0.10 -0.19 -0.04 3.20 3.18 1shxA1 HIS 53 HD2 0.02 -0.04 -0.21 -0.04 6.97 6.69 1shxA1 HIS 53 HE1 0.03 -0.02 0.02 -0.04 7.75 7.73 1shxA1 ILE 54 H -0.00 0.55 0.35 -0.55 8.25 8.59 1shxA1 ILE 54 HA -0.21 0.16 0.92 -0.75 4.18 4.29 1shxA1 ILE 54 HB -0.30 0.06 0.03 -0.04 1.89 1.64 1shxA1 ILE 54 HG12 -0.15 0.05 0.03 -0.04 1.49 1.37 1shxA1 ILE 54 HG13 -0.33 -0.02 -0.41 -0.04 1.21 0.41 1shxA1 ILE 54 HG23 -0.07 0.01 -0.29 -0.04 0.93 0.54 1shxA1 ILE 54 HD13 -0.23 -0.00 -0.19 -0.04 0.88 0.42 1shxA1 ASP 55 H -0.15 0.21 0.20 -0.55 8.40 8.11 1shxA1 ASP 55 HA -0.04 0.24 1.00 -0.75 4.63 5.08 1shxA1 ASP 55 HB2 0.01 -0.00 0.11 -0.04 2.71 2.78 1shxA1 ASP 55 HB3 0.08 0.03 0.06 -0.04 2.70 2.84 1shxA1 VAL 56 H -0.27 0.69 0.44 -0.55 8.24 8.55 1shxA1 VAL 56 HA -0.22 0.20 0.84 -0.75 4.13 4.20 1shxA1 VAL 56 HB -0.25 -0.00 -0.04 -0.04 2.12 1.78 1shxA1 VAL 56 HG13 -0.82 0.01 -0.47 -0.04 0.97 -0.35 1shxA1 VAL 56 HG23 -0.95 0.01 -0.35 -0.04 0.95 -0.38 1shxA1 CYS 57 H -0.00 0.22 0.14 -0.55 8.50 8.30 1shxA1 CYS 57 HA -0.08 0.13 0.89 -0.75 4.58 4.76 1shxA1 CYS 57 HB2 0.04 0.04 0.08 -0.04 2.97 3.08 1shxA1 CYS 57 HB3 0.00 0.06 0.07 -0.04 2.97 3.07 1shxA1 ILE 58 H -0.04 0.12 0.10 -0.55 8.25 7.88 1shxA1 ILE 58 HA 0.02 0.17 0.46 -0.75 4.18 4.08 1shxA1 ILE 58 HB 0.01 -0.06 0.11 -0.04 1.89 1.91 1shxA1 ILE 58 HG12 -0.02 0.00 0.01 -0.04 1.49 1.45 1shxA1 ILE 58 HG13 0.02 -0.03 0.01 -0.04 1.21 1.16 1shxA1 ILE 58 HG23 0.03 0.01 -0.05 -0.04 0.93 0.88 1shxA1 ILE 58 HD13 0.07 -0.01 -0.27 -0.04 0.88 0.64 1shxA1 ASN 59 H 0.00 1.00 0.27 -0.55 8.53 9.25 1shxA1 ASN 59 HA -0.12 -0.08 0.22 -0.75 4.76 4.02 1shxA1 ASN 59 HB2 0.01 0.34 0.19 -0.04 2.88 3.38 1shxA1 ASN 59 HB3 -0.01 -0.04 0.13 -0.04 2.79 2.82 1shxA1 ASN 59 HD21 0.02 -0.06 -0.04 -0.04 7.03 6.91 1shxA1 ASN 59 HD22 0.01 0.07 -0.08 -0.04 7.74 7.71 1shxA1 ASP 60 H 0.06 0.54 -0.34 -0.55 8.40 8.11 1shxA1 ASP 60 HA 0.15 0.11 0.58 -0.75 4.63 4.71 1shxA1 ASP 60 HB2 0.15 0.12 0.09 -0.04 2.71 3.02 1shxA1 ASP 60 HB3 0.35 -0.01 -0.05 -0.04 2.70 2.95 1shxA1 TYR 61 H 0.36 0.81 0.46 -0.55 8.29 9.37 1shxA1 TYR 61 HA -0.03 0.30 1.17 -0.75 4.56 5.25 1shxA1 TYR 61 HB2 0.02 -0.08 0.12 -0.04 3.06 3.08 1shxA1 TYR 61 HB3 -0.04 -0.03 -0.06 -0.04 2.98 2.81 1shxA1 TYR 61 HD2 -0.02 0.02 -0.13 -0.04 7.15 6.98 1shxA1 TYR 61 HE2 -0.00 -0.02 -0.05 -0.04 6.85 6.73 1shxA1 LEU 62 H 0.01 0.68 0.33 -0.55 8.37 8.84 1shxA1 LEU 62 HA 0.24 0.18 0.97 -0.75 4.35 4.98 1shxA1 LEU 62 HB2 0.39 0.02 -0.08 -0.04 1.64 1.93 1shxA1 LEU 62 HB3 0.08 -0.03 0.11 -0.04 1.64 1.76 1shxA1 LEU 62 HG -0.11 -0.05 -0.45 -0.04 1.64 1.00 1shxA1 LEU 62 HD13 0.05 0.05 -0.18 -0.04 0.93 0.81 1shxA1 LEU 62 HD23 -0.06 -0.01 -0.19 -0.04 0.89 0.59 1shxA1 ASP 63 H 0.06 0.87 0.24 -0.55 8.40 9.01 1shxA1 ASP 63 HA -0.27 0.25 1.12 -0.75 4.63 4.98 1shxA1 ASP 63 HB2 0.01 -0.04 0.04 -0.04 2.71 2.68 1shxA1 ASP 63 HB3 -0.51 0.03 -0.09 -0.04 2.70 2.09 1shxA1 VAL 64 H -0.46 0.71 0.28 -0.55 8.24 8.22 1shxA1 VAL 64 HA -0.06 0.24 1.01 -0.75 4.13 4.57 1shxA1 VAL 64 HB -0.48 -0.07 0.07 -0.04 2.12 1.60 1shxA1 VAL 64 HG13 0.06 -0.01 -0.21 -0.04 0.97 0.78 1shxA1 VAL 64 HG23 -0.32 0.01 -0.19 -0.04 0.95 0.41 1shxA1 PHE 65 H 0.11 0.80 0.40 -0.55 8.34 9.10 1shxA1 PHE 65 HA -0.15 0.25 0.95 -0.75 4.62 4.92 1shxA1 PHE 65 HB2 -0.40 -0.12 0.13 -0.04 3.15 2.71 1shxA1 PHE 65 HB3 -0.03 0.09 -0.03 -0.04 3.06 3.05 1shxA1 PHE 65 HD2 -0.35 0.06 -0.13 -0.04 7.28 6.82 1shxA1 PHE 65 HE2 -0.16 -0.01 -0.08 -0.04 7.38 7.09 1shxA1 PHE 65 HZ -0.10 -0.02 -0.11 -0.04 7.32 7.06 1shxA1 CYS 66 H -0.01 0.65 0.21 -0.55 8.50 8.81 1shxA1 CYS 66 HA 0.20 0.07 0.46 -0.75 4.58 4.55 1shxA1 CYS 66 HB2 0.05 -0.05 0.12 -0.04 2.97 3.05 1shxA1 CYS 66 HB3 0.15 0.07 0.07 -0.04 2.97 3.21 1shxA1 PRO 67 HA 0.05 -0.02 0.37 -0.51 4.44 4.33 1shxA1 PRO 67 HB2 0.26 0.16 0.12 -0.04 2.28 2.78 1shxA1 PRO 67 HB3 0.15 -0.09 0.11 -0.04 2.02 2.15 1shxA1 PRO 67 HG2 0.41 -0.04 -0.02 -0.04 2.03 2.33 1shxA1 PRO 67 HG3 0.40 0.11 0.20 -0.04 2.03 2.70 1shxA1 PRO 67 HD2 0.25 0.04 0.20 -0.04 3.68 4.13 1shxA1 PRO 67 HD3 0.33 0.18 0.27 -0.04 3.65 4.39 1shxA1 HIS 68 H -0.20 0.16 0.23 -0.55 8.41 8.06 1shxA1 HIS 68 HA -0.07 0.31 1.00 -0.75 4.63 5.11 1shxA1 HIS 68 HB2 0.00 0.02 -0.11 -0.04 3.26 3.14 1shxA1 HIS 68 HB3 -0.05 -0.07 0.05 -0.04 3.20 3.08 1shxA1 HIS 68 HD2 0.01 -0.01 -0.11 -0.04 6.97 6.82 1shxA1 HIS 68 HE1 0.04 -0.06 -0.14 -0.04 7.75 7.55 1shxA1 TYR 69 H -0.34 0.66 0.30 -0.55 8.29 8.36 1shxA1 TYR 69 HA -0.08 0.15 1.01 -0.75 4.56 4.88 1shxA1 TYR 69 HB2 -0.19 0.06 -0.08 -0.04 3.06 2.81 1shxA1 TYR 69 HB3 -0.02 -0.07 0.09 -0.04 2.98 2.94 1shxA1 TYR 69 HD2 -0.13 0.06 -0.07 -0.04 7.15 6.98 1shxA1 TYR 69 HE2 0.00 0.09 -0.03 -0.04 6.85 6.87 1shxA1 GLU 70 H 0.14 0.10 0.12 -0.55 8.60 8.41 1shxA1 GLU 70 HA 0.04 0.16 0.61 -0.75 4.29 4.35 1shxA1 GLU 70 HB2 0.06 -0.05 -0.01 -0.04 2.09 2.05 1shxA1 GLU 70 HB3 0.04 0.01 0.11 -0.04 1.99 2.11 1shxA1 GLU 70 HG2 0.03 0.05 -0.06 -0.04 2.34 2.31 1shxA1 GLU 70 HG3 0.06 0.01 0.07 -0.04 2.34 2.43 1shxA1 ASP 71 H 0.03 0.17 0.15 -0.55 8.40 8.20 1shxA1 ASP 71 HA -0.17 0.13 0.34 -0.75 4.63 4.17 1shxA1 ASP 71 HB2 -0.03 -0.04 0.08 -0.04 2.71 2.68 1shxA1 ASP 71 HB3 -0.10 0.03 0.06 -0.04 2.70 2.64 1shxA1 SER 72 H 0.02 -0.01 -0.42 -0.55 8.46 7.51 1shxA1 SER 72 HA -0.00 0.09 0.33 -0.75 4.49 4.15 1shxA1 SER 72 HB2 0.01 0.03 0.15 -0.04 3.95 4.10 1shxA1 SER 72 HB3 0.01 -0.01 0.06 -0.04 3.93 3.94 1shxA1 VAL 73 H 0.06 0.39 -0.81 -0.55 8.24 7.33 1shxA1 VAL 73 HA 0.01 0.26 1.08 -0.75 4.13 4.72 1shxA1 VAL 73 HB 0.05 0.06 0.02 -0.04 2.12 2.22 1shxA1 VAL 73 HG13 -0.24 -0.04 -0.26 -0.04 0.97 0.39 1shxA1 VAL 73 HG23 0.15 -0.01 -0.15 -0.04 0.95 0.90 1shxA1 PRO 74 HA -0.02 0.10 0.24 -0.51 4.44 4.25 1shxA1 PRO 74 HB2 -0.03 -0.07 0.01 -0.04 2.28 2.15 1shxA1 PRO 74 HB3 -0.02 0.04 0.16 -0.04 2.02 2.16 1shxA1 PRO 74 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 1shxA1 PRO 74 HG3 -0.01 0.07 0.07 -0.04 2.03 2.12 1shxA1 PRO 74 HD2 -0.03 0.10 0.09 -0.04 3.68 3.80 1shxA1 PRO 74 HD3 -0.00 0.41 0.34 -0.04 3.65 4.35 1shxA1 GLU 75 H -0.05 0.69 0.09 -0.55 8.60 8.79 1shxA1 GLU 75 HA -0.06 0.07 0.39 -0.75 4.29 3.95 1shxA1 GLU 75 HB2 -0.02 0.07 -0.09 -0.04 2.09 2.01 1shxA1 GLU 75 HB3 -0.02 0.02 0.01 -0.04 1.99 1.96 1shxA1 GLU 75 HG2 0.01 0.02 0.03 -0.04 2.34 2.35 1shxA1 GLU 75 HG3 -0.01 0.04 -0.03 -0.04 2.34 2.30 1shxA1 ASP 76 H -0.03 0.68 0.61 -0.55 8.40 9.10 1shxA1 ASP 76 HA -0.03 0.02 0.40 -0.75 4.63 4.26 1shxA1 ASP 76 HB2 -0.03 -0.01 0.02 -0.04 2.71 2.65 1shxA1 ASP 76 HB3 -0.02 -0.03 0.04 -0.04 2.70 2.65 1shxA1 LYS 77 H -0.08 -0.01 -1.17 -0.55 8.42 6.60 1shxA1 LYS 77 HA -0.05 0.19 0.67 -0.75 4.32 4.38 1shxA1 LYS 77 HB2 -0.08 -0.04 -0.14 -0.04 1.87 1.57 1shxA1 LYS 77 HB3 -0.02 -0.00 0.06 -0.04 1.79 1.78 1shxA1 LYS 77 HG2 -0.01 0.08 -0.25 -0.04 1.46 1.23 1shxA1 LYS 77 HG3 -0.03 -0.04 -0.23 -0.04 1.46 1.12 1shxA1 LYS 77 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.60 1shxA1 LYS 77 HD3 0.01 0.00 -0.04 -0.04 1.68 1.61 1shxA1 LYS 77 HE2 0.00 0.02 -0.07 -0.04 2.99 2.90 1shxA1 LYS 77 HE3 -0.01 -0.00 -0.05 -0.04 2.99 2.89 1shxA1 THR 78 H -0.15 1.08 -0.25 -0.55 8.28 8.41 1shxA1 THR 78 HA -0.82 0.07 0.76 -0.75 4.39 3.64 1shxA1 THR 78 HB -0.18 0.11 0.18 -0.04 4.32 4.39 1shxA1 THR 78 HG23 -0.10 -0.00 -0.16 -0.04 1.22 0.92 1shxA1 GLU 79 H 0.20 0.12 0.07 -0.55 8.60 8.45 1shxA1 GLU 79 HA -0.11 0.12 0.68 -0.75 4.29 4.23 1shxA1 GLU 79 HB2 0.27 -0.02 0.14 -0.04 2.09 2.44 1shxA1 GLU 79 HB3 -0.12 0.01 0.01 -0.04 1.99 1.85 1shxA1 GLU 79 HG2 0.05 0.05 -0.03 -0.04 2.34 2.37 1shxA1 GLU 79 HG3 0.15 0.07 -0.08 -0.04 2.34 2.44 1shxA1 ARG 80 H -0.32 0.21 0.31 -0.55 8.46 8.10 1shxA1 ARG 80 HA -0.01 0.26 0.86 -0.75 4.34 4.69 1shxA1 ARG 80 HB2 -0.08 -0.14 0.15 -0.04 1.90 1.79 1shxA1 ARG 80 HB3 -0.02 0.13 0.19 -0.04 1.80 2.05 1shxA1 ARG 80 HG2 0.01 0.13 -0.20 -0.04 1.67 1.58 1shxA1 ARG 80 HG3 -0.05 0.06 -0.38 -0.04 1.67 1.26 1shxA1 ARG 80 HD2 0.02 0.01 -0.01 -0.04 3.22 3.20 1shxA1 ARG 80 HD3 0.00 -0.02 -0.09 -0.04 3.22 3.08 1shxA1 TYR 81 H 0.10 0.43 0.35 -0.55 8.29 8.62 1shxA1 TYR 81 HA 0.01 0.24 1.04 -0.75 4.56 5.10 1shxA1 TYR 81 HB2 -0.09 -0.04 -0.07 -0.04 3.06 2.81 1shxA1 TYR 81 HB3 -0.06 0.08 -0.02 -0.04 2.98 2.94 1shxA1 TYR 81 HD2 0.14 0.04 -0.28 -0.04 7.15 7.01 1shxA1 TYR 81 HE2 0.17 -0.00 -0.06 -0.04 6.85 6.92 1shxA1 VAL 82 H 0.07 0.51 0.37 -0.55 8.24 8.64 1shxA1 VAL 82 HA -0.17 0.13 1.00 -0.75 4.13 4.34 1shxA1 VAL 82 HB -0.15 -0.04 0.13 -0.04 2.12 2.01 1shxA1 VAL 82 HG13 -0.66 0.02 -0.05 -0.04 0.97 0.24 1shxA1 VAL 82 HG23 -0.04 0.01 -0.06 -0.04 0.95 0.82 1shxA1 LEU 83 H -0.35 0.74 0.39 -0.55 8.37 8.60 1shxA1 LEU 83 HA -0.28 0.26 1.12 -0.75 4.35 4.70 1shxA1 LEU 83 HB2 0.00 -0.13 0.10 -0.04 1.64 1.57 1shxA1 LEU 83 HB3 -0.23 0.08 -0.02 -0.04 1.64 1.42 1shxA1 LEU 83 HG -0.30 -0.04 -0.21 -0.04 1.64 1.05 1shxA1 LEU 83 HD13 -0.99 0.01 -0.18 -0.04 0.93 -0.27 1shxA1 LEU 83 HD23 -0.82 -0.03 -0.53 -0.04 0.89 -0.54 1shxA1 TYR 84 H 0.15 0.92 0.45 -0.55 8.29 9.26 1shxA1 TYR 84 HA -0.08 0.17 1.21 -0.75 4.56 5.11 1shxA1 TYR 84 HB2 0.08 -0.04 -0.13 -0.04 3.06 2.94 1shxA1 TYR 84 HB3 0.05 0.06 -0.10 -0.04 2.98 2.95 1shxA1 TYR 84 HD2 0.01 0.03 -0.33 -0.04 7.15 6.82 1shxA1 TYR 84 HE2 -0.11 -0.02 -0.12 -0.04 6.85 6.56 1shxA1 MET 85 H 0.12 0.56 0.35 -0.55 8.47 8.95 1shxA1 MET 85 HA -0.12 0.37 1.10 -0.75 4.52 5.12 1shxA1 MET 85 HB2 -0.26 -0.04 0.01 -0.04 2.15 1.82 1shxA1 MET 85 HB3 -0.10 -0.06 0.16 -0.04 2.03 1.99 1shxA1 MET 85 HG2 -0.18 -0.01 -0.03 -0.04 2.63 2.36 1shxA1 MET 85 HG3 -0.67 0.13 0.08 -0.04 2.56 2.05 1shxA1 MET 85 HE3 -1.57 -0.01 -0.06 -0.04 2.10 0.42 1shxA1 VAL 86 H 0.13 0.52 0.20 -0.55 8.24 8.53 1shxA1 VAL 86 HA 0.08 0.16 0.95 -0.75 4.13 4.57 1shxA1 VAL 86 HB 0.05 -0.15 0.13 -0.04 2.12 2.12 1shxA1 VAL 86 HG13 0.07 0.05 -0.29 -0.04 0.97 0.76 1shxA1 VAL 86 HG23 0.20 0.04 -0.42 -0.04 0.95 0.73 1shxA1 ASN 87 H 0.05 0.15 0.13 -0.55 8.53 8.31 1shxA1 ASN 87 HA 0.21 0.24 0.66 -0.75 4.76 5.13 1shxA1 ASN 87 HB2 0.07 -0.04 0.18 -0.04 2.88 3.05 1shxA1 ASN 87 HB3 0.07 0.12 0.08 -0.04 2.79 3.01 1shxA1 ASN 87 HD21 -0.02 0.04 -0.03 -0.04 7.03 6.99 1shxA1 ASN 87 HD22 0.01 0.09 0.00 -0.04 7.74 7.81 1shxA1 PHE 88 H 0.05 0.21 0.16 -0.55 8.34 8.21 1shxA1 PHE 88 HA -1.18 0.14 0.30 -0.75 4.62 3.13 1shxA1 PHE 88 HB2 -0.45 0.07 0.12 -0.04 3.15 2.84 1shxA1 PHE 88 HB3 -0.19 -0.02 0.11 -0.04 3.06 2.92 1shxA1 PHE 88 HD2 -0.65 -0.00 -0.04 -0.04 7.28 6.55 1shxA1 PHE 88 HE2 -0.02 0.04 -0.04 -0.04 7.38 7.32 1shxA1 PHE 88 HZ 0.02 0.05 -0.03 -0.04 7.32 7.32 1shxA1 ASP 89 H -0.07 0.09 -0.12 -0.55 8.40 7.75 1shxA1 ASP 89 HA -0.33 0.13 0.44 -0.75 4.63 4.11 1shxA1 ASP 89 HB2 -0.06 -0.04 0.02 -0.04 2.71 2.59 1shxA1 ASP 89 HB3 -0.09 0.07 -0.04 -0.04 2.70 2.59 1shxA1 GLY 90 H -0.08 0.04 -0.31 -0.55 8.43 7.53 1shxA1 GLY 90 HA2 -0.07 0.02 0.47 -0.51 4.01 3.92 1shxA1 GLY 90 HA3 -0.03 0.09 0.27 -0.51 4.01 3.84 1shxA1 TYR 91 H -0.04 0.40 -0.33 -0.55 8.29 7.77 1shxA1 TYR 91 HA 0.03 0.06 0.32 -0.75 4.56 4.22 1shxA1 TYR 91 HB2 0.04 -0.05 -0.12 -0.04 3.06 2.89 1shxA1 TYR 91 HB3 -0.44 0.05 0.10 -0.04 2.98 2.65 1shxA1 TYR 91 HD2 0.02 0.02 -0.12 -0.04 7.15 7.02 1shxA1 TYR 91 HE2 0.26 -0.05 -0.20 -0.04 6.85 6.82 1shxA1 SER 92 H -0.32 0.58 -0.05 -0.55 8.46 8.12 1shxA1 SER 92 HA -0.27 0.06 0.32 -0.75 4.49 3.85 1shxA1 SER 92 HB2 -0.38 -0.01 0.17 -0.04 3.95 3.69 1shxA1 SER 92 HB3 -0.26 -0.02 0.01 -0.04 3.93 3.62 1shxA1 ALA 93 H -0.16 0.43 -0.25 -0.55 8.40 7.87 1shxA1 ALA 93 HA -0.09 0.18 0.67 -0.75 4.34 4.35 1shxA1 ALA 93 HB3 -0.08 -0.03 0.08 -0.04 1.41 1.33 1shxA1 CYS 94 H -0.11 0.36 -0.56 -0.55 8.50 7.65 1shxA1 CYS 94 HA 0.00 0.01 0.22 -0.75 4.58 4.06 1shxA1 CYS 94 HB2 -0.01 0.22 -0.13 -0.04 2.97 3.01 1shxA1 CYS 94 HB3 0.05 -0.08 0.14 -0.04 2.97 3.03 1shxA1 ASP 95 H -0.04 0.43 -0.17 -0.55 8.40 8.07 1shxA1 ASP 95 HA -0.10 0.15 0.61 -0.75 4.63 4.54 1shxA1 ASP 95 HB2 -0.08 0.12 -0.03 -0.04 2.71 2.69 1shxA1 ASP 95 HB3 -0.08 -0.09 0.17 -0.04 2.70 2.67 1shxA1 HIS 96 H -0.45 0.27 0.06 -0.55 8.41 7.74 1shxA1 HIS 96 HA -0.30 0.26 0.84 -0.75 4.63 4.68 1shxA1 HIS 96 HB2 -1.61 -0.03 -0.03 -0.04 3.26 1.56 1shxA1 HIS 96 HB3 -0.42 0.05 -0.28 -0.04 3.20 2.51 1shxA1 HIS 96 HD2 -0.28 -0.02 -0.14 -0.04 6.97 6.49 1shxA1 HIS 96 HE1 0.00 0.03 -0.03 -0.04 7.75 7.71 1shxA1 THR 97 H -0.32 -0.03 -0.21 -0.55 8.28 7.17 1shxA1 THR 97 HA -0.23 0.29 0.90 -0.75 4.39 4.59 1shxA1 THR 97 HB -0.19 -0.00 -0.08 -0.04 4.32 4.01 1shxA1 THR 97 HG23 -0.12 0.02 -0.03 -0.04 1.22 1.05 1shxA1 SER 98 H -0.15 -0.02 -0.08 -0.55 8.46 7.67 1shxA1 SER 98 HA -0.08 0.18 0.57 -0.75 4.49 4.39 1shxA1 SER 98 HB2 -0.08 -0.02 0.02 -0.04 3.95 3.83 1shxA1 SER 98 HB3 -0.07 0.02 -0.03 -0.04 3.93 3.81 1shxA1 LYS 99 H -0.10 0.15 -0.24 -0.55 8.42 7.69 1shxA1 LYS 99 HA -0.11 0.11 0.38 -0.75 4.32 3.96 1shxA1 LYS 99 HB2 -0.06 0.28 -0.16 -0.04 1.87 1.88 1shxA1 LYS 99 HB3 -0.05 -0.16 -0.13 -0.04 1.79 1.40 1shxA1 LYS 99 HG2 -0.10 0.01 -0.16 -0.04 1.46 1.17 1shxA1 LYS 99 HG3 -0.10 0.06 0.08 -0.04 1.46 1.47 1shxA1 LYS 99 HD2 -0.03 -0.06 -0.05 -0.04 1.69 1.51 1shxA1 LYS 99 HD3 -0.02 -0.05 -0.05 -0.04 1.68 1.52 1shxA1 LYS 99 HE2 -0.04 0.05 0.01 -0.04 2.99 2.97 1shxA1 LYS 99 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1shxA1 GLY 100 H -0.22 0.31 0.17 -0.55 8.43 8.14 1shxA1 GLY 100 HA2 -0.18 -0.02 0.33 -0.51 4.01 3.64 1shxA1 GLY 100 HA3 -0.02 0.22 0.88 -0.51 4.01 4.58 1shxA1 PHE 101 H 0.28 0.54 0.34 -0.55 8.34 8.94 1shxA1 PHE 101 HA 0.00 0.18 0.83 -0.75 4.62 4.88 1shxA1 PHE 101 HB2 -0.17 -0.05 -0.20 -0.04 3.15 2.68 1shxA1 PHE 101 HB3 -0.09 0.09 0.03 -0.04 3.06 3.05 1shxA1 PHE 101 HD2 -0.08 0.05 0.00 -0.04 7.28 7.20 1shxA1 PHE 101 HE2 -0.00 -0.00 -0.06 -0.04 7.38 7.27 1shxA1 PHE 101 HZ 0.27 -0.01 -0.04 -0.04 7.32 7.50 1shxA1 LYS 102 H 0.13 0.17 0.12 -0.55 8.42 8.29 1shxA1 LYS 102 HA -0.21 0.08 0.53 -0.75 4.32 3.96 1shxA1 LYS 102 HB2 0.08 0.02 0.05 -0.04 1.87 1.98 1shxA1 LYS 102 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.89 1shxA1 LYS 102 HG2 -0.36 0.02 -0.07 -0.04 1.46 1.01 1shxA1 LYS 102 HG3 -0.12 -0.01 -0.06 -0.04 1.46 1.22 1shxA1 LYS 102 HD2 -0.10 -0.01 -0.13 -0.04 1.69 1.41 1shxA1 LYS 102 HD3 -0.21 0.07 -0.78 -0.04 1.68 0.72 1shxA1 LYS 102 HE2 -0.23 -0.07 -0.49 -0.04 2.99 2.16 1shxA1 LYS 102 HE3 -0.12 -0.02 -0.19 -0.04 2.99 2.63 1shxA1 ARG 103 H -0.44 0.78 0.51 -0.55 8.46 8.75 1shxA1 ARG 103 HA -0.62 0.27 1.13 -0.75 4.34 4.37 1shxA1 ARG 103 HB2 -1.04 -0.01 -0.02 -0.04 1.90 0.79 1shxA1 ARG 103 HB3 -2.54 -0.03 -0.09 -0.04 1.80 -0.89 1shxA1 ARG 103 HG2 -0.40 0.02 -0.11 -0.04 1.67 1.14 1shxA1 ARG 103 HG3 -0.73 -0.03 -0.13 -0.04 1.67 0.73 1shxA1 ARG 103 HD2 -0.50 0.12 -0.26 -0.04 3.22 2.54 1shxA1 ARG 103 HD3 -0.71 -0.04 -0.12 -0.04 3.22 2.31 1shxA1 TRP 104 H -0.39 0.33 0.33 -0.55 7.97 7.69 1shxA1 TRP 104 HA -0.67 0.21 0.84 -0.75 4.62 4.24 1shxA1 TRP 104 HB2 -0.75 -0.06 -0.09 -0.04 3.23 2.29 1shxA1 TRP 104 HB3 -2.44 0.01 -0.04 -0.04 3.23 0.71 1shxA1 TRP 104 HD1 -0.48 0.03 0.02 -0.04 7.22 6.76 1shxA1 TRP 104 HE1 -0.05 0.06 -0.04 -0.04 10.20 10.14 1shxA1 TRP 104 HE3 -0.37 -0.06 -0.15 -0.04 7.59 6.97 1shxA1 TRP 104 HZ2 -0.07 0.05 -0.20 -0.04 7.44 7.18 1shxA1 TRP 104 HZ3 -0.33 0.00 -0.19 -0.04 7.13 6.57 1shxA1 TRP 104 HH2 -0.18 -0.01 -0.19 -0.04 7.19 6.78 1shxA1 GLU 105 H -0.35 0.24 0.12 -0.55 8.60 8.07 1shxA1 GLU 105 HA -0.11 0.19 1.14 -0.75 4.29 4.76 1shxA1 GLU 105 HB2 -0.06 -0.00 0.02 -0.04 2.09 2.01 1shxA1 GLU 105 HB3 0.04 -0.03 0.11 -0.04 1.99 2.06 1shxA1 GLU 105 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 1shxA1 GLU 105 HG3 -0.08 0.01 0.06 -0.04 2.34 2.29 1shxA1 CYS 106 H 0.02 0.70 0.23 -0.55 8.50 8.90 1shxA1 CYS 106 HA 0.23 0.07 0.71 -0.75 4.58 4.84 1shxA1 CYS 106 HB2 0.15 -0.04 0.33 -0.04 2.97 3.36 1shxA1 CYS 106 HB3 0.18 0.06 0.23 -0.04 2.97 3.39 1shxA1 ASN 107 H 0.13 0.33 -0.00 -0.55 8.53 8.44 1shxA1 ASN 107 HA 0.05 0.23 0.99 -0.75 4.76 5.28 1shxA1 ASN 107 HB2 0.04 0.02 0.15 -0.04 2.88 3.05 1shxA1 ASN 107 HB3 0.04 -0.01 -0.15 -0.04 2.79 2.63 1shxA1 ASN 107 HD21 0.05 0.01 -0.01 -0.04 7.03 7.04 1shxA1 ASN 107 HD22 0.03 -0.00 -0.03 -0.04 7.74 7.70 1shxA1 ARG 108 H 0.09 0.11 -0.09 -0.55 8.46 8.02 1shxA1 ARG 108 HA 0.08 0.24 0.85 -0.75 4.34 4.75 1shxA1 ARG 108 HB2 0.06 -0.02 0.24 -0.04 1.90 2.14 1shxA1 ARG 108 HB3 0.08 -0.02 0.12 -0.04 1.80 1.94 1shxA1 ARG 108 HG2 0.06 -0.08 -0.23 -0.04 1.67 1.38 1shxA1 ARG 108 HG3 0.04 0.01 0.02 -0.04 1.67 1.69 1shxA1 ARG 108 HD2 0.04 -0.01 -0.00 -0.04 3.22 3.21 1shxA1 ARG 108 HD3 0.06 -0.01 0.04 -0.04 3.22 3.28 1shxA1 PRO 109 HA 0.12 0.38 0.52 -0.51 4.44 4.96 1shxA1 PRO 109 HB2 -0.19 -0.03 -0.05 -0.04 2.28 1.97 1shxA1 PRO 109 HB3 0.10 0.17 0.01 -0.04 2.02 2.25 1shxA1 PRO 109 HG2 -0.04 0.00 -0.04 -0.04 2.03 1.91 1shxA1 PRO 109 HG3 -0.01 0.07 -0.07 -0.04 2.03 1.98 1shxA1 PRO 109 HD2 0.07 0.19 -0.06 -0.04 3.68 3.83 1shxA1 PRO 109 HD3 0.05 0.12 -0.23 -0.04 3.65 3.56 1shxA1 HIS 110 H 0.10 0.03 -0.51 -0.55 8.41 7.48 1shxA1 HIS 110 HA -0.06 0.28 0.85 -0.75 4.63 4.95 1shxA1 HIS 110 HB2 0.04 -0.03 -0.00 -0.04 3.26 3.23 1shxA1 HIS 110 HB3 0.02 0.00 0.09 -0.04 3.20 3.27 1shxA1 HIS 110 HD2 0.01 -0.01 -0.09 -0.04 6.97 6.84 1shxA1 HIS 110 HE1 -0.01 0.11 -0.16 -0.04 7.75 7.64 1shxA1 SER 111 H 0.26 0.44 -0.25 -0.55 8.46 8.35 1shxA1 SER 111 HA 0.11 -0.02 0.32 -0.75 4.49 4.14 1shxA1 SER 111 HB2 -0.00 -0.01 -0.09 -0.04 3.95 3.80 1shxA1 SER 111 HB3 0.04 -0.10 0.13 -0.04 3.93 3.96 1shxA1 PRO 112 HA 0.09 0.08 0.43 -0.51 4.44 4.54 1shxA1 PRO 112 HB2 0.03 0.01 0.02 -0.04 2.28 2.30 1shxA1 PRO 112 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 1shxA1 PRO 112 HG2 0.01 -0.02 0.10 -0.04 2.03 2.08 1shxA1 PRO 112 HG3 0.02 0.02 0.09 -0.04 2.03 2.12 1shxA1 PRO 112 HD2 0.04 0.04 0.20 -0.04 3.68 3.93 1shxA1 PRO 112 HD3 0.06 0.12 0.19 -0.04 3.65 3.98 1shxA1 ASN 113 H -0.00 0.09 -0.19 -0.55 8.53 7.88 1shxA1 ASN 113 HA 0.02 0.23 1.09 -0.75 4.76 5.34 1shxA1 ASN 113 HB2 -0.03 -0.02 0.13 -0.04 2.88 2.92 1shxA1 ASN 113 HB3 -0.02 -0.00 0.14 -0.04 2.79 2.86 1shxA1 ASN 113 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.93 1shxA1 ASN 113 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.68 1shxA1 GLY 114 H 0.01 0.23 -0.20 -0.55 8.43 7.93 1shxA1 GLY 114 HA2 -0.19 -0.03 0.28 -0.51 4.01 3.56 1shxA1 GLY 114 HA3 -0.11 0.12 0.66 -0.51 4.01 4.17 1shxA1 PRO 115 HA -0.42 0.03 0.31 -0.51 4.44 3.85 1shxA1 PRO 115 HB2 0.10 0.05 -0.06 -0.04 2.28 2.33 1shxA1 PRO 115 HB3 0.07 0.13 0.01 -0.04 2.02 2.20 1shxA1 PRO 115 HG2 0.29 0.00 -0.01 -0.04 2.03 2.26 1shxA1 PRO 115 HG3 0.16 0.00 0.01 -0.04 2.03 2.16 1shxA1 PRO 115 HD2 -0.07 0.06 0.17 -0.04 3.68 3.80 1shxA1 PRO 115 HD3 -0.16 0.10 0.08 -0.04 3.65 3.63 1shxA1 LEU 116 H -0.07 0.12 0.13 -0.55 8.37 8.00 1shxA1 LEU 116 HA -0.25 0.08 0.52 -0.75 4.35 3.94 1shxA1 LEU 116 HB2 -0.04 0.00 0.19 -0.04 1.64 1.76 1shxA1 LEU 116 HB3 -0.23 -0.03 -0.02 -0.04 1.64 1.31 1shxA1 LEU 116 HG -0.06 0.01 0.11 -0.04 1.64 1.66 1shxA1 LEU 116 HD13 0.12 -0.06 0.11 -0.04 0.93 1.07 1shxA1 LEU 116 HD23 -0.36 0.02 0.07 -0.04 0.89 0.58 1shxA1 LYS 117 H -0.53 0.20 0.20 -0.55 8.42 7.73 1shxA1 LYS 117 HA -0.58 0.34 1.09 -0.75 4.32 4.40 1shxA1 LYS 117 HB2 -0.49 0.10 -0.21 -0.04 1.87 1.23 1shxA1 LYS 117 HB3 -0.44 -0.05 0.01 -0.04 1.79 1.27 1shxA1 LYS 117 HG2 -0.63 -0.02 -0.35 -0.04 1.46 0.42 1shxA1 LYS 117 HG3 -1.34 0.04 -0.23 -0.04 1.46 -0.11 1shxA1 LYS 117 HD2 -0.84 -0.05 -0.17 -0.04 1.69 0.59 1shxA1 LYS 117 HD3 -0.45 0.04 -0.13 -0.04 1.68 1.10 1shxA1 LYS 117 HE2 -0.29 0.01 -0.13 -0.04 2.99 2.54 1shxA1 LYS 117 HE3 -0.32 -0.04 -0.19 -0.04 2.99 2.40 1shxA1 PHE 118 H -0.55 0.60 0.30 -0.55 8.34 8.14 1shxA1 PHE 118 HA -0.43 0.16 0.93 -0.75 4.62 4.52 1shxA1 PHE 118 HB2 -1.35 -0.04 0.04 -0.04 3.15 1.76 1shxA1 PHE 118 HB3 -1.98 0.06 -0.02 -0.04 3.06 1.08 1shxA1 PHE 118 HD2 -0.24 0.04 -0.07 -0.04 7.28 6.97 1shxA1 PHE 118 HE2 -0.01 0.01 -0.13 -0.04 7.38 7.20 1shxA1 PHE 118 HZ -0.00 0.11 0.05 -0.04 7.32 7.45 1shxA1 SER 119 H -0.14 0.20 0.17 -0.55 8.46 8.15 1shxA1 SER 119 HA -0.25 0.35 1.19 -0.75 4.49 5.03 1shxA1 SER 119 HB2 -0.05 -0.02 0.05 -0.04 3.95 3.89 1shxA1 SER 119 HB3 0.00 0.02 -0.06 -0.04 3.93 3.84 1shxA1 GLU 120 H -0.10 0.67 0.34 -0.55 8.60 8.95 1shxA1 GLU 120 HA 0.08 0.18 0.93 -0.75 4.29 4.73 1shxA1 GLU 120 HB2 0.23 0.02 -0.10 -0.04 2.09 2.20 1shxA1 GLU 120 HB3 -0.23 -0.07 0.12 -0.04 1.99 1.77 1shxA1 GLU 120 HG2 -0.31 -0.03 -0.19 -0.04 2.34 1.77 1shxA1 GLU 120 HG3 -1.00 0.02 -0.41 -0.04 2.34 0.90 1shxA1 LYS 121 H -0.14 0.21 0.12 -0.55 8.42 8.06 1shxA1 LYS 121 HA -0.59 0.33 1.08 -0.75 4.32 4.38 1shxA1 LYS 121 HB2 -0.24 -0.01 -0.04 -0.04 1.87 1.54 1shxA1 LYS 121 HB3 -0.14 -0.03 0.13 -0.04 1.79 1.72 1shxA1 LYS 121 HG2 -0.33 -0.10 -0.34 -0.04 1.46 0.65 1shxA1 LYS 121 HG3 -1.07 0.20 -0.10 -0.04 1.46 0.45 1shxA1 LYS 121 HD2 -0.11 -0.01 -0.03 -0.04 1.69 1.50 1shxA1 LYS 121 HD3 -0.07 -0.04 -0.02 -0.04 1.68 1.51 1shxA1 LYS 121 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 1shxA1 LYS 121 HE3 -0.11 -0.09 -0.04 -0.04 2.99 2.71 1shxA1 PHE 122 H -0.46 0.65 0.05 -0.55 8.34 8.03 1shxA1 PHE 122 HA -0.76 0.14 0.51 -0.75 4.62 3.75 1shxA1 PHE 122 HB2 -0.26 0.03 0.11 -0.04 3.15 2.98 1shxA1 PHE 122 HB3 -0.39 -0.03 -0.07 -0.04 3.06 2.53 1shxA1 PHE 122 HD2 -0.94 0.06 -0.30 -0.04 7.28 6.06 1shxA1 PHE 122 HE2 -0.20 -0.01 -0.32 -0.04 7.38 6.81 1shxA1 PHE 122 HZ -0.10 -0.01 -0.21 -0.04 7.32 6.95 1shxA1 GLN 123 H 0.11 0.56 0.13 -0.55 8.47 8.72 1shxA1 GLN 123 HA 0.04 0.09 0.97 -0.75 4.36 4.71 1shxA1 GLN 123 HB2 0.05 -0.08 0.13 -0.04 2.15 2.20 1shxA1 GLN 123 HB3 -0.03 -0.01 -0.05 -0.04 2.02 1.90 1shxA1 GLN 123 HG2 0.07 0.15 0.11 -0.04 2.40 2.69 1shxA1 GLN 123 HG3 0.03 0.04 -0.24 -0.04 2.39 2.19 1shxA1 GLN 123 HE21 0.06 -0.08 0.05 -0.04 6.97 6.96 1shxA1 GLN 123 HE22 0.04 0.07 0.04 -0.04 7.69 7.79 1shxA1 LEU 124 H 0.07 0.10 0.20 -0.55 8.37 8.20 1shxA1 LEU 124 HA 0.07 0.37 0.59 -0.75 4.35 4.64 1shxA1 LEU 124 HB2 0.08 -0.05 0.15 -0.04 1.64 1.78 1shxA1 LEU 124 HB3 0.06 0.02 0.08 -0.04 1.64 1.77 1shxA1 LEU 124 HG 0.05 -0.07 0.10 -0.04 1.64 1.68 1shxA1 LEU 124 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1shxA1 LEU 124 HD23 0.05 0.07 0.08 -0.04 0.89 1.06 1shxA1 PHE 125 H 0.14 0.08 0.02 -0.55 8.34 8.03 1shxA1 PHE 125 HA -0.06 0.22 0.89 -0.75 4.62 4.90 1shxA1 PHE 125 HB2 -0.04 0.03 -0.14 -0.04 3.15 2.96 1shxA1 PHE 125 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.94 1shxA1 PHE 125 HD2 -0.07 -0.01 -0.15 -0.04 7.28 7.01 1shxA1 PHE 125 HE2 -0.10 -0.02 -0.10 -0.04 7.38 7.12 1shxA1 PHE 125 HZ -0.10 -0.01 -0.07 -0.04 7.32 7.10 1shxA1 THR 126 H -0.97 0.34 0.11 -0.55 8.28 7.20 1shxA1 THR 126 HA -0.33 0.19 0.85 -0.75 4.39 4.35 1shxA1 THR 126 HB -0.32 0.10 -0.06 -0.04 4.32 3.99 1shxA1 THR 126 HG23 -0.06 -0.22 -0.02 -0.04 1.22 0.87 1shxA1 PRO 127 HA -0.43 0.15 0.63 -0.51 4.44 4.28 1shxA1 PRO 127 HB2 -0.40 0.02 0.05 -0.04 2.28 1.91 1shxA1 PRO 127 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1shxA1 PRO 127 HG2 -2.03 0.01 0.00 -0.04 2.03 -0.03 1shxA1 PRO 127 HG3 -0.46 0.05 0.03 -0.04 2.03 1.60 1shxA1 PRO 127 HD2 -0.44 0.10 0.21 -0.04 3.68 3.51 1shxA1 PRO 127 HD3 -0.21 0.15 0.01 -0.04 3.65 3.56 1shxA1 PHE 128 H -0.43 0.06 -0.15 -0.55 8.34 7.27 1shxA1 PHE 128 HA -0.05 0.21 0.86 -0.75 4.62 4.88 1shxA1 PHE 128 HB2 -0.05 0.01 -0.05 -0.04 3.15 3.01 1shxA1 PHE 128 HB3 -0.03 -0.06 0.08 -0.04 3.06 3.00 1shxA1 PHE 128 HD2 -0.02 0.03 -0.03 -0.04 7.28 7.22 1shxA1 PHE 128 HE2 0.01 0.03 -0.02 -0.04 7.38 7.36 1shxA1 PHE 128 HZ 0.02 0.02 -0.02 -0.04 7.32 7.30 1shxA1 SER 129 H 0.12 0.14 0.16 -0.55 8.46 8.33 1shxA1 SER 129 HA -0.01 0.22 0.56 -0.75 4.49 4.50 1shxA1 SER 129 HB2 0.02 0.04 0.10 -0.04 3.95 4.07 1shxA1 SER 129 HB3 0.02 0.03 0.10 -0.04 3.93 4.03 1shxA1 LEU 130 H 0.07 -0.01 -0.11 -0.55 8.37 7.77 1shxA1 LEU 130 HA -0.01 0.18 0.60 -0.75 4.35 4.38 1shxA1 LEU 130 HB2 -0.01 -0.04 0.04 -0.04 1.64 1.59 1shxA1 LEU 130 HB3 -0.01 0.06 0.19 -0.04 1.64 1.83 1shxA1 LEU 130 HG 0.00 -0.09 0.02 -0.04 1.64 1.53 1shxA1 LEU 130 HD13 -0.03 0.00 0.03 -0.04 0.93 0.89 1shxA1 LEU 130 HD23 -0.01 0.03 -0.00 -0.04 0.89 0.87 1shxA1 GLY 131 H 0.01 0.20 -0.78 -0.55 8.43 7.31 1shxA1 GLY 131 HA2 0.02 0.22 0.99 -0.51 4.01 4.73 1shxA1 GLY 131 HA3 0.04 -0.04 0.18 -0.51 4.01 3.68 1shxA1 PHE 132 H 0.08 0.15 0.15 -0.55 8.34 8.16 1shxA1 PHE 132 HA -0.29 0.19 0.89 -0.75 4.62 4.66 1shxA1 PHE 132 HB2 -0.36 -0.00 -0.06 -0.04 3.15 2.68 1shxA1 PHE 132 HB3 -0.36 -0.02 -0.03 -0.04 3.06 2.61 1shxA1 PHE 132 HD2 -1.69 -0.01 -0.18 -0.04 7.28 5.36 1shxA1 PHE 132 HE2 -0.27 -0.04 -0.04 -0.04 7.38 6.98 1shxA1 PHE 132 HZ 0.06 -0.05 -0.01 -0.04 7.32 7.27 1shxA1 GLU 133 H -1.14 0.18 0.14 -0.55 8.60 7.23 1shxA1 GLU 133 HA -0.16 0.27 0.82 -0.75 4.29 4.46 1shxA1 GLU 133 HB2 -0.39 -0.08 0.08 -0.04 2.09 1.66 1shxA1 GLU 133 HB3 -0.17 0.37 0.02 -0.04 1.99 2.16 1shxA1 GLU 133 HG2 -0.23 -0.07 -0.37 -0.04 2.34 1.64 1shxA1 GLU 133 HG3 -0.32 -0.05 -0.32 -0.04 2.34 1.61 1shxA1 PHE 134 H 0.16 0.80 0.22 -0.55 8.34 8.97 1shxA1 PHE 134 HA -0.04 0.14 0.88 -0.75 4.62 4.85 1shxA1 PHE 134 HB2 0.01 -0.04 -0.24 -0.04 3.15 2.85 1shxA1 PHE 134 HB3 -0.12 0.01 -0.13 -0.04 3.06 2.78 1shxA1 PHE 134 HD2 -0.76 0.06 -0.08 -0.04 7.28 6.46 1shxA1 PHE 134 HE2 -0.12 0.04 -0.14 -0.04 7.38 7.13 1shxA1 PHE 134 HZ -0.02 -0.03 -0.17 -0.04 7.32 7.06 1shxA1 ARG 135 H 0.43 0.18 0.08 -0.55 8.46 8.60 1shxA1 ARG 135 HA 0.10 0.19 0.86 -0.75 4.34 4.74 1shxA1 ARG 135 HB2 0.19 -0.05 0.06 -0.04 1.90 2.06 1shxA1 ARG 135 HB3 0.09 0.11 -0.03 -0.04 1.80 1.93 1shxA1 ARG 135 HG2 0.05 0.01 -0.02 -0.04 1.67 1.67 1shxA1 ARG 135 HG3 0.06 0.01 -0.24 -0.04 1.67 1.46 1shxA1 ARG 135 HD2 0.08 -0.02 -0.04 -0.04 3.22 3.20 1shxA1 ARG 135 HD3 0.06 0.01 -0.03 -0.04 3.22 3.22 1shxA1 PRO 136 HA -0.05 0.13 0.40 -0.51 4.44 4.41 1shxA1 PRO 136 HB2 -0.03 -0.14 0.09 -0.04 2.28 2.16 1shxA1 PRO 136 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1shxA1 PRO 136 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1shxA1 PRO 136 HG3 0.02 0.00 0.11 -0.04 2.03 2.12 1shxA1 PRO 136 HD2 0.05 0.10 0.22 -0.04 3.68 4.00 1shxA1 PRO 136 HD3 0.05 0.15 0.17 -0.04 3.65 3.97 1shxA1 GLY 137 H -0.28 0.79 0.03 -0.55 8.43 8.43 1shxA1 GLY 137 HA2 -0.05 -0.03 0.33 -0.51 4.01 3.75 1shxA1 GLY 137 HA3 0.04 0.01 0.52 -0.51 4.01 4.07 1shxA1 ARG 138 H -0.09 0.26 -0.02 -0.55 8.46 8.05 1shxA1 ARG 138 HA 0.05 0.14 0.85 -0.75 4.34 4.62 1shxA1 ARG 138 HB2 0.15 0.27 0.03 -0.04 1.90 2.30 1shxA1 ARG 138 HB3 -0.37 0.02 -0.06 -0.04 1.80 1.36 1shxA1 ARG 138 HG2 0.01 -0.05 -0.02 -0.04 1.67 1.56 1shxA1 ARG 138 HG3 -0.02 -0.02 0.03 -0.04 1.67 1.63 1shxA1 ARG 138 HD2 0.05 0.09 -0.59 -0.04 3.22 2.73 1shxA1 ARG 138 HD3 0.09 -0.00 -0.36 -0.04 3.22 2.90 1shxA1 GLU 139 H -0.13 0.16 0.19 -0.55 8.60 8.27 1shxA1 GLU 139 HA -0.02 0.32 1.21 -0.75 4.29 5.04 1shxA1 GLU 139 HB2 -0.39 0.04 -0.02 -0.04 2.09 1.68 1shxA1 GLU 139 HB3 0.12 -0.03 -0.04 -0.04 1.99 2.00 1shxA1 GLU 139 HG2 -0.00 -0.05 0.09 -0.04 2.34 2.33 1shxA1 GLU 139 HG3 0.03 -0.03 -0.02 -0.04 2.34 2.29 1shxA1 TYR 140 H -0.14 0.68 0.40 -0.55 8.29 8.68 1shxA1 TYR 140 HA -0.31 0.14 0.88 -0.75 4.56 4.52 1shxA1 TYR 140 HB2 0.08 -0.01 0.00 -0.04 3.06 3.10 1shxA1 TYR 140 HB3 -0.08 0.01 0.03 -0.04 2.98 2.90 1shxA1 TYR 140 HD2 0.08 0.05 -0.10 -0.04 7.15 7.14 1shxA1 TYR 140 HE2 0.21 0.09 -0.07 -0.04 6.85 7.04 1shxA1 PHE 141 H -0.03 0.27 0.23 -0.55 8.34 8.25 1shxA1 PHE 141 HA 0.10 0.31 1.20 -0.75 4.62 5.48 1shxA1 PHE 141 HB2 0.10 0.10 -0.08 -0.04 3.15 3.23 1shxA1 PHE 141 HB3 0.17 0.05 -0.05 -0.04 3.06 3.19 1shxA1 PHE 141 HD2 -0.40 0.13 -0.06 -0.04 7.28 6.90 1shxA1 PHE 141 HE2 -0.11 0.01 -0.07 -0.04 7.38 7.17 1shxA1 PHE 141 HZ -0.16 -0.00 -0.09 -0.04 7.32 7.02 1shxA1 TYR 142 H 0.60 0.72 0.40 -0.55 8.29 9.46 1shxA1 TYR 142 HA 0.31 0.36 1.20 -0.75 4.56 5.68 1shxA1 TYR 142 HB2 0.58 -0.06 0.02 -0.04 3.06 3.55 1shxA1 TYR 142 HB3 0.32 0.02 -0.01 -0.04 2.98 3.27 1shxA1 TYR 142 HD2 0.21 0.06 -0.24 -0.04 7.15 7.15 1shxA1 TYR 142 HE2 0.13 -0.01 -0.22 -0.04 6.85 6.71 1shxA1 ILE 143 H 0.39 0.60 0.37 -0.55 8.25 9.06 1shxA1 ILE 143 HA 0.56 0.25 0.85 -0.75 4.18 5.08 1shxA1 ILE 143 HB 0.23 0.10 0.09 -0.04 1.89 2.26 1shxA1 ILE 143 HG12 0.24 -0.08 -0.23 -0.04 1.49 1.38 1shxA1 ILE 143 HG13 0.27 -0.06 -0.39 -0.04 1.21 0.99 1shxA1 ILE 143 HG23 0.22 -0.01 -0.18 -0.04 0.93 0.93 1shxA1 ILE 143 HD13 0.09 0.05 -0.50 -0.04 0.88 0.47 1shxA1 SER 144 H 0.37 0.47 0.28 -0.55 8.46 9.03 1shxA1 SER 144 HA 0.15 0.25 1.09 -0.75 4.49 5.24 1shxA1 SER 144 HB2 0.06 0.00 0.04 -0.04 3.95 4.01 1shxA1 SER 144 HB3 -0.26 -0.05 -0.11 -0.04 3.93 3.46 1shxA1 SER 145 H 0.15 0.41 0.34 -0.55 8.46 8.82 1shxA1 SER 145 HA 0.09 0.20 0.92 -0.75 4.49 4.94 1shxA1 SER 145 HB2 -0.18 0.04 0.09 -0.04 3.95 3.86 1shxA1 SER 145 HB3 -0.70 0.01 -0.06 -0.04 3.93 3.15 1shxA1 ALA 146 H 0.14 0.16 0.19 -0.55 8.40 8.35 1shxA1 ALA 146 HA -0.10 0.21 0.70 -0.75 4.34 4.39 1shxA1 ALA 146 HB3 0.01 -0.03 0.21 -0.04 1.41 1.55 1shxA1 ILE 147 H -0.14 0.78 0.28 -0.55 8.25 8.62 1shxA1 ILE 147 HA 0.00 0.10 0.43 -0.75 4.18 3.96 1shxA1 ILE 147 HB -0.06 -0.02 -0.02 -0.04 1.89 1.75 1shxA1 ILE 147 HG12 -0.00 0.00 -0.14 -0.04 1.49 1.31 1shxA1 ILE 147 HG13 -0.00 -0.13 -0.41 -0.04 1.21 0.62 1shxA1 ILE 147 HG23 -0.01 0.01 -0.20 -0.04 0.93 0.69 1shxA1 ILE 147 HD13 0.01 0.03 -0.16 -0.04 0.88 0.72 1shxA1 PRO 148 HA -0.01 0.11 0.45 -0.51 4.44 4.49 1shxA1 PRO 148 HB2 -0.03 -0.01 -0.10 -0.04 2.28 2.10 1shxA1 PRO 148 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 1shxA1 PRO 148 HG2 -0.07 0.11 0.08 -0.04 2.03 2.12 1shxA1 PRO 148 HG3 -0.05 0.06 0.05 -0.04 2.03 2.05 1shxA1 PRO 148 HD2 -0.10 0.01 0.15 -0.04 3.68 3.70 1shxA1 PRO 148 HD3 -0.11 0.05 0.28 -0.04 3.65 3.83 1shxA1 ASP 150 H -0.01 0.01 -1.23 -0.55 8.40 6.62 1shxA1 ASP 150 HA 0.03 0.05 0.26 -0.75 4.63 4.22 1shxA1 ASP 150 HB2 0.03 0.09 -0.18 -0.04 2.71 2.61 1shxA1 ASP 150 HB3 0.02 0.10 0.18 -0.04 2.70 2.97 1shxA1 ASN 151 H 0.03 0.09 0.08 -0.55 8.53 8.19 1shxA1 ASN 151 HA 0.02 0.26 1.00 -0.75 4.76 5.29 1shxA1 ASN 151 HB2 0.02 -0.04 0.03 -0.04 2.88 2.85 1shxA1 ASN 151 HB3 0.02 0.03 -0.03 -0.04 2.79 2.77 1shxA1 ASN 151 HD21 -0.00 0.04 -0.12 -0.04 7.03 6.90 1shxA1 ASN 151 HD22 0.01 -0.02 -0.03 -0.04 7.74 7.65 1shxA1 GLY 152 H 0.02 0.21 0.14 -0.55 8.43 8.25 1shxA1 GLY 152 HA2 0.03 0.05 0.31 -0.51 4.01 3.89 1shxA1 GLY 152 HA3 0.03 0.03 0.31 -0.51 4.01 3.87 1shxA1 ARG 153 H 0.04 -0.06 -1.12 -0.55 8.46 6.77 1shxA1 ARG 153 HA 0.07 0.01 0.32 -0.75 4.34 3.99 1shxA1 ARG 153 HB2 0.05 -0.02 -0.05 -0.04 1.90 1.84 1shxA1 ARG 153 HB3 0.04 -0.01 0.04 -0.04 1.80 1.82 1shxA1 ARG 153 HG2 0.07 0.07 -0.13 -0.04 1.67 1.63 1shxA1 ARG 153 HG3 0.12 -0.01 -0.01 -0.04 1.67 1.72 1shxA1 ARG 153 HD2 0.04 -0.01 -0.02 -0.04 3.22 3.19 1shxA1 ARG 153 HD3 0.07 -0.02 -0.03 -0.04 3.22 3.20 1shxA1 ARG 154 H 0.06 0.14 0.10 -0.55 8.46 8.21 1shxA1 ARG 154 HA 0.03 0.04 0.49 -0.75 4.34 4.15 1shxA1 ARG 154 HB2 0.02 -0.07 0.12 -0.04 1.90 1.92 1shxA1 ARG 154 HB3 0.02 0.19 0.04 -0.04 1.80 2.02 1shxA1 ARG 154 HG2 0.03 0.33 0.07 -0.04 1.67 2.07 1shxA1 ARG 154 HG3 0.03 -0.19 0.14 -0.04 1.67 1.61 1shxA1 ARG 154 HD2 0.02 -0.01 0.01 -0.04 3.22 3.20 1shxA1 ARG 154 HD3 0.02 -0.06 0.02 -0.04 3.22 3.16 1shxA1 SER 155 H 0.04 0.11 0.18 -0.55 8.46 8.24 1shxA1 SER 155 HA 0.02 0.18 0.67 -0.75 4.49 4.62 1shxA1 SER 155 HB2 0.04 0.05 0.09 -0.04 3.95 4.09 1shxA1 SER 155 HB3 0.03 0.01 0.10 -0.04 3.93 4.03 1shxA1 CYS 156 H 0.04 0.30 0.22 -0.55 8.50 8.51 1shxA1 CYS 156 HA 0.11 0.02 0.66 -0.75 4.58 4.62 1shxA1 CYS 156 HB2 0.15 0.15 0.27 -0.04 2.97 3.50 1shxA1 CYS 156 HB3 0.10 0.08 -0.21 -0.04 2.97 2.90 1shxA1 LEU 157 H 0.11 0.08 0.16 -0.55 8.37 8.18 1shxA1 LEU 157 HA -0.02 0.17 0.66 -0.75 4.35 4.40 1shxA1 LEU 157 HB2 -0.10 -0.07 0.01 -0.04 1.64 1.45 1shxA1 LEU 157 HB3 -1.13 0.03 -0.04 -0.04 1.64 0.46 1shxA1 LEU 157 HG -0.07 -0.03 -0.06 -0.04 1.64 1.44 1shxA1 LEU 157 HD13 -0.71 -0.02 -0.26 -0.04 0.93 -0.11 1shxA1 LEU 157 HD23 -0.06 0.02 -0.12 -0.04 0.89 0.68 1shxA1 LYS 158 H 0.18 0.26 0.23 -0.55 8.42 8.53 1shxA1 LYS 158 HA 0.50 0.15 0.75 -0.75 4.32 4.97 1shxA1 LYS 158 HB2 0.15 0.02 0.14 -0.04 1.87 2.14 1shxA1 LYS 158 HB3 0.06 0.06 -0.28 -0.04 1.79 1.58 1shxA1 LYS 158 HG2 0.05 -0.04 -0.03 -0.04 1.46 1.40 1shxA1 LYS 158 HG3 0.16 -0.04 -0.25 -0.04 1.46 1.30 1shxA1 LYS 158 HD2 -0.26 0.09 -0.02 -0.04 1.69 1.45 1shxA1 LYS 158 HD3 -1.39 -0.06 -0.10 -0.04 1.68 0.09 1shxA1 LYS 158 HE2 -0.22 -0.04 -0.06 -0.04 2.99 2.63 1shxA1 LYS 158 HE3 -0.10 0.03 -0.00 -0.04 2.99 2.87 1shxA1 LEU 159 H 0.69 0.67 0.34 -0.55 8.37 9.52 1shxA1 LEU 159 HA 0.28 0.29 0.72 -0.75 4.35 4.89 1shxA1 LEU 159 HB2 0.15 0.03 -0.26 -0.04 1.64 1.51 1shxA1 LEU 159 HB3 0.63 -0.08 -0.11 -0.04 1.64 2.04 1shxA1 LEU 159 HG 0.14 0.08 -0.48 -0.04 1.64 1.34 1shxA1 LEU 159 HD13 -0.70 0.01 -0.22 -0.04 0.93 -0.02 1shxA1 LEU 159 HD23 0.13 -0.03 -0.25 -0.04 0.89 0.70 1shxA1 LYS 160 H 0.23 0.57 0.31 -0.55 8.42 8.98 1shxA1 LYS 160 HA 0.05 0.20 0.96 -0.75 4.32 4.78 1shxA1 LYS 160 HB2 0.16 0.04 -0.01 -0.04 1.87 2.02 1shxA1 LYS 160 HB3 0.18 -0.04 0.14 -0.04 1.79 2.03 1shxA1 LYS 160 HG2 -0.04 -0.03 -0.11 -0.04 1.46 1.24 1shxA1 LYS 160 HG3 0.05 -0.00 -0.03 -0.04 1.46 1.44 1shxA1 LYS 160 HD2 0.07 0.00 -0.08 -0.04 1.69 1.65 1shxA1 LYS 160 HD3 0.07 -0.04 -0.08 -0.04 1.68 1.58 1shxA1 LYS 160 HE2 0.13 -0.04 -0.07 -0.04 2.99 2.97 1shxA1 LYS 160 HE3 0.18 0.06 -0.09 -0.04 2.99 3.09 1shxA1 VAL 161 H -0.07 0.69 0.31 -0.55 8.24 8.61 1shxA1 VAL 161 HA -0.03 0.26 1.06 -0.75 4.13 4.67 1shxA1 VAL 161 HB 0.21 -0.05 0.04 -0.04 2.12 2.28 1shxA1 VAL 161 HG13 -0.47 -0.01 -0.33 -0.04 0.97 0.12 1shxA1 VAL 161 HG23 0.16 -0.01 -0.30 -0.04 0.95 0.76 1shxA1 PHE 162 H 0.05 0.69 0.31 -0.55 8.34 8.84 1shxA1 PHE 162 HA -0.08 0.18 1.04 -0.75 4.62 5.01 1shxA1 PHE 162 HB2 -0.05 -0.02 -0.06 -0.04 3.15 2.98 1shxA1 PHE 162 HB3 -0.05 -0.02 0.08 -0.04 3.06 3.03 1shxA1 PHE 162 HD2 -0.05 -0.04 -0.25 -0.04 7.28 6.90 1shxA1 PHE 162 HE2 -0.02 0.04 -0.25 -0.04 7.38 7.10 1shxA1 PHE 162 HZ -0.01 -0.01 -0.05 -0.04 7.32 7.21 1shxA1 VAL 163 H -0.37 0.76 0.27 -0.55 8.24 8.35 1shxA1 VAL 163 HA -0.40 0.17 0.77 -0.75 4.13 3.91 1shxA1 VAL 163 HB -0.10 0.01 0.21 -0.04 2.12 2.21 1shxA1 VAL 163 HG13 -0.12 0.01 -0.27 -0.04 0.97 0.56 1shxA1 VAL 163 HG23 -0.12 0.00 -0.17 -0.04 0.95 0.62 1shxA1 ARG 164 H -0.34 0.68 0.28 -0.55 8.46 8.53 1shxA1 ARG 164 HA -0.46 0.03 0.36 -0.75 4.34 3.52 1shxA1 ARG 164 HB2 -0.09 -0.01 0.02 -0.04 1.90 1.78 1shxA1 ARG 164 HB3 -0.01 0.05 -0.05 -0.04 1.80 1.74 1shxA1 ARG 164 HG2 0.18 -0.03 0.02 -0.04 1.67 1.79 1shxA1 ARG 164 HG3 -0.03 -0.01 0.03 -0.04 1.67 1.62 1shxA1 ARG 164 HD2 0.04 0.22 -0.00 -0.04 3.22 3.43 1shxA1 ARG 164 HD3 0.07 -0.05 -0.02 -0.04 3.22 3.18 1shxA1 PRO 165 HA -0.04 0.02 0.40 -0.51 4.44 4.31 1shxA1 PRO 165 HB2 0.03 0.12 0.03 -0.04 2.28 2.41 1shxA1 PRO 165 HB3 0.04 0.07 0.10 -0.04 2.02 2.20 1shxA1 PRO 165 HG2 0.04 -0.11 0.03 -0.04 2.03 1.96 1shxA1 PRO 165 HG3 0.09 0.08 0.08 -0.04 2.03 2.24 1shxA1 PRO 165 HD2 0.09 0.11 0.20 -0.04 3.68 4.04 1shxA1 PRO 165 HD3 0.16 0.16 0.20 -0.04 3.65 4.13 1shxA1 THR 166 H -0.00 0.14 0.15 -0.55 8.28 8.02 1shxA1 THR 166 HA -0.00 0.06 0.44 -0.75 4.39 4.13 1shxA1 THR 166 HB 0.01 0.01 0.12 -0.04 4.32 4.42 1shxA1 THR 166 HG23 0.01 0.01 -0.02 -0.04 1.22 1.18 1shxA1 ASN 167 H 0.01 0.17 0.10 -0.55 8.53 8.25 1shxA1 ASN 167 HA 0.01 0.01 0.35 -0.75 4.76 4.38 1shxA1 ASN 167 HB2 0.01 -0.04 0.08 -0.04 2.88 2.89 1shxA1 ASN 167 HB3 0.01 0.18 -0.09 -0.04 2.79 2.85 1shxA1 ASN 167 HD21 0.02 -0.08 -0.04 -0.04 7.03 6.89 1shxA1 ASN 167 HD22 0.02 0.45 0.14 -0.04 7.74 8.31 1shxA1 SER 168 H 0.02 0.42 -0.67 -0.55 8.46 7.69 1shxA1 SER 168 HA 0.03 0.05 0.41 -0.75 4.49 4.22 1shxA1 SER 168 HB2 0.03 0.14 0.02 -0.04 3.95 4.11 1shxA1 SER 168 HB3 0.05 -0.02 0.17 -0.04 3.93 4.10 1shxA1 CYS 169 H 0.01 -0.27 -1.64 -0.55 8.50 6.05 1shxA1 CYS 169 HA 0.02 0.22 0.68 -0.75 4.58 4.75 1shxA1 CYS 169 HB2 0.00 -0.16 -0.01 -0.04 2.97 2.76 1shxA1 CYS 169 HB3 0.01 0.06 0.15 -0.04 2.97 3.15 1shxA1 MET 170 H 0.02 0.40 -0.12 -0.55 8.47 8.21 1shxA1 MET 170 HA 0.02 0.05 0.21 -0.75 4.52 4.04 1shxA1 MET 170 HB2 0.02 0.24 0.09 -0.04 2.15 2.46 1shxA1 MET 170 HB3 0.02 -0.03 0.09 -0.04 2.03 2.06 1shxA1 MET 170 HG2 0.02 -0.02 -0.30 -0.04 2.63 2.30 1shxA1 MET 170 HG3 0.02 0.01 -0.07 -0.04 2.56 2.47 1shxA1 MET 170 HE3 0.02 0.00 -0.04 -0.04 2.10 2.05