============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 11 0.840 2.435 -16.008 -1.378 -99.200 -91.000 HIS 13 0.900 3.130 -9.821 -0.394 -99.200 -91.000 PHE 15 1.000 3.261 -5.305 1.310 -99.200 -91.000 TYR 27 0.840 -1.084 -27.139 -4.629 -99.200 -91.000 HIS 29 0.900 3.074 -16.721 -5.776 -99.200 -91.000 PHE 44 1.000 -13.741 -10.188 -9.883 -99.200 -91.000 HIS 45 0.900 -12.962 -20.688 -10.778 -99.200 -91.000 HIS 59 0.900 -13.559 -2.865 -10.595 -99.200 -91.000 TYR 74 0.840 -17.974 -17.916 -11.439 -99.200 -91.000 TRP 77 1.040 -13.724 -19.753 -15.418 -99.200 -91.000 TRP6 77 1.020 -14.815 -21.040 -13.774 -99.200 -91.000 HIS 86 0.900 5.548 -8.741 -13.449 -99.200 -91.000 HIS 91 0.900 -13.521 -3.836 -15.780 -99.200 -91.000 TYR 95 0.840 -14.210 -19.346 -19.764 -99.200 -91.000 PHE 101 1.000 2.688 -15.559 -21.332 -99.200 -91.000 PHE 104 1.000 6.210 -9.522 -18.919 -99.200 -91.000 PHE 109 1.000 -14.560 -3.842 -21.005 -99.200 -91.000 HIS 122 0.900 3.589 -2.916 -24.292 -99.200 -91.000 TYR 135 0.840 1.966 -15.861 -31.052 -99.200 -91.000 HIS 160 0.900 9.007 -25.520 -27.036 -99.200 -91.000 PHE 161 1.000 7.660 -15.182 -25.094 -99.200 -91.000 HIS 164 0.900 13.379 -18.719 -21.161 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kweA1 LEU 17 HA -0.03 -0.09 0.21 -0.75 4.35 3.69 3kweA1 LEU 17 HB2 -0.03 -0.02 -0.00 -0.04 1.64 1.55 3kweA1 LEU 17 HB3 -0.05 -0.04 0.05 -0.04 1.64 1.57 3kweA1 LEU 17 HG -0.02 -0.02 0.04 -0.04 1.64 1.59 3kweA1 LEU 17 HD13 -0.03 -0.01 -0.10 -0.04 0.93 0.75 3kweA1 LEU 17 HD23 -0.03 0.04 0.07 -0.04 0.89 0.92 3kweA1 ALA 18 H -0.03 0.01 0.08 -0.55 8.40 7.91 3kweA1 ALA 18 HA -0.02 0.06 0.52 -0.75 4.34 4.15 3kweA1 ALA 18 HB3 -0.03 -0.02 0.06 -0.04 1.41 1.38 3kweA1 GLU 19 H -0.02 0.03 0.11 -0.55 8.60 8.17 3kweA1 GLU 19 HA -0.03 0.09 0.76 -0.75 4.29 4.36 3kweA1 GLU 19 HB2 -0.02 0.00 0.01 -0.04 2.09 2.04 3kweA1 GLU 19 HB3 -0.02 0.00 0.09 -0.04 1.99 2.02 3kweA1 GLU 19 HG2 -0.02 0.06 -0.04 -0.04 2.34 2.30 3kweA1 GLU 19 HG3 -0.02 -0.09 0.03 -0.04 2.34 2.22 3kweA1 PRO 20 HA -0.02 -0.03 0.64 -0.51 4.44 4.52 3kweA1 PRO 20 HB2 -0.03 0.00 -0.07 -0.04 2.28 2.14 3kweA1 PRO 20 HB3 -0.02 0.00 0.05 -0.04 2.02 2.00 3kweA1 PRO 20 HG2 -0.02 0.05 -0.05 -0.04 2.03 1.97 3kweA1 PRO 20 HG3 -0.03 0.03 -0.13 -0.04 2.03 1.85 3kweA1 PRO 20 HD2 -0.02 0.00 0.20 -0.04 3.68 3.82 3kweA1 PRO 20 HD3 -0.03 0.03 0.23 -0.04 3.65 3.84 3kweA1 GLU 21 H -0.01 0.47 0.26 -0.55 8.60 8.77 3kweA1 GLU 21 HA -0.02 0.13 0.82 -0.75 4.29 4.46 3kweA1 GLU 21 HB2 0.00 0.00 0.23 -0.04 2.09 2.29 3kweA1 GLU 21 HB3 -0.00 0.00 0.03 -0.04 1.99 1.97 3kweA1 GLU 21 HG2 0.00 -0.00 -0.00 -0.04 2.34 2.29 3kweA1 GLU 21 HG3 0.00 0.14 -0.13 -0.04 2.34 2.31 3kweA1 ILE 22 H -0.03 0.25 0.03 -0.55 8.25 7.95 3kweA1 ILE 22 HA -0.05 0.10 0.84 -0.75 4.18 4.32 3kweA1 ILE 22 HB -0.05 -0.00 0.06 -0.04 1.89 1.86 3kweA1 ILE 22 HG12 -0.04 -0.00 -0.22 -0.04 1.49 1.19 3kweA1 ILE 22 HG13 -0.04 -0.01 -0.40 -0.04 1.21 0.73 3kweA1 ILE 22 HG23 -0.06 0.04 -0.18 -0.04 0.93 0.69 3kweA1 ILE 22 HD13 -0.05 0.01 -0.09 -0.04 0.88 0.71 3kweA1 ALA 23 H -0.06 0.50 0.19 -0.55 8.40 8.48 3kweA1 ALA 23 HA -0.05 0.07 0.37 -0.75 4.34 3.97 3kweA1 ALA 23 HB3 -0.09 0.00 -0.02 -0.04 1.41 1.26 3kweA1 PRO 24 HA -0.05 0.17 0.42 -0.51 4.44 4.47 3kweA1 PRO 24 HB2 -0.07 -0.04 0.06 -0.04 2.28 2.19 3kweA1 PRO 24 HB3 -0.04 0.05 0.12 -0.04 2.02 2.11 3kweA1 PRO 24 HG2 -0.04 0.01 0.10 -0.04 2.03 2.06 3kweA1 PRO 24 HG3 -0.04 0.09 0.12 -0.04 2.03 2.17 3kweA1 PRO 24 HD2 -0.07 0.01 0.21 -0.04 3.68 3.79 3kweA1 PRO 24 HD3 -0.05 0.17 0.23 -0.04 3.65 3.96 3kweA1 THR 25 H -0.16 -0.04 -0.29 -0.55 8.28 7.25 3kweA1 THR 25 HA -0.06 0.27 0.75 -0.75 4.39 4.58 3kweA1 THR 25 HB -0.40 0.06 0.18 -0.04 4.32 4.12 3kweA1 THR 25 HG23 -0.24 0.01 -0.02 -0.04 1.22 0.93 3kweA1 ALA 26 H -0.07 0.44 -0.31 -0.55 8.40 7.91 3kweA1 ALA 26 HA 0.03 0.07 0.62 -0.75 4.34 4.31 3kweA1 ALA 26 HB3 -0.04 0.05 -0.04 -0.04 1.41 1.33 3kweA1 TYR 27 H 0.12 0.85 0.26 -0.55 8.29 8.96 3kweA1 TYR 27 HA -0.07 0.13 0.80 -0.75 4.56 4.66 3kweA1 TYR 27 HB2 -0.02 0.04 0.00 -0.04 3.06 3.04 3kweA1 TYR 27 HB3 -0.14 0.03 0.26 -0.04 2.98 3.08 3kweA1 TYR 27 HD2 -0.42 -0.04 -0.10 -0.04 7.15 6.55 3kweA1 TYR 27 HE2 -0.12 -0.01 -0.07 -0.04 6.85 6.62 3kweA1 VAL 28 H -0.42 0.28 0.02 -0.55 8.24 7.57 3kweA1 VAL 28 HA -0.20 0.13 0.89 -0.75 4.13 4.20 3kweA1 VAL 28 HB -0.17 -0.00 0.05 -0.04 2.12 1.96 3kweA1 VAL 28 HG13 -0.07 0.04 -0.15 -0.04 0.97 0.75 3kweA1 VAL 28 HG23 -0.08 -0.00 -0.27 -0.04 0.95 0.55 3kweA1 HIS 29 H -0.17 0.63 0.10 -0.55 8.41 8.43 3kweA1 HIS 29 HA -0.46 0.02 0.43 -0.75 4.63 3.87 3kweA1 HIS 29 HB2 -0.03 0.17 0.08 -0.04 3.26 3.44 3kweA1 HIS 29 HB3 -0.06 -0.05 -0.24 -0.04 3.20 2.81 3kweA1 HIS 29 HD2 0.12 0.06 0.05 -0.04 6.97 7.15 3kweA1 HIS 29 HE1 -1.66 0.06 0.03 -0.04 7.75 6.14 3kweA1 SER 30 H -0.70 0.11 0.21 -0.55 8.46 7.53 3kweA1 SER 30 HA -0.08 0.19 0.44 -0.75 4.49 4.29 3kweA1 SER 30 HB2 -0.04 0.00 0.13 -0.04 3.95 4.00 3kweA1 SER 30 HB3 -0.22 0.00 0.17 -0.04 3.93 3.83 3kweA1 PHE 31 H 0.68 -0.03 -0.30 -0.55 8.34 8.13 3kweA1 PHE 31 HA 0.07 0.22 0.69 -0.75 4.62 4.84 3kweA1 PHE 31 HB2 -0.01 -0.10 0.10 -0.04 3.15 3.09 3kweA1 PHE 31 HB3 0.02 -0.02 0.18 -0.04 3.06 3.20 3kweA1 PHE 31 HD2 0.01 0.05 -0.13 -0.04 7.28 7.17 3kweA1 PHE 31 HE2 0.06 0.02 -0.02 -0.04 7.38 7.40 3kweA1 PHE 31 HZ 0.07 0.01 -0.00 -0.04 7.32 7.35 3kweA1 SER 32 H 0.16 0.44 -0.35 -0.55 8.46 8.16 3kweA1 SER 32 HA 0.08 0.03 0.67 -0.75 4.49 4.52 3kweA1 SER 32 HB2 0.05 0.06 -0.06 -0.04 3.95 3.96 3kweA1 SER 32 HB3 0.02 0.12 -0.03 -0.04 3.93 4.00 3kweA1 ASN 33 H 0.04 0.63 0.26 -0.55 8.53 8.92 3kweA1 ASN 33 HA 0.03 0.16 0.75 -0.75 4.76 4.94 3kweA1 ASN 33 HB2 0.02 0.05 0.10 -0.04 2.88 3.00 3kweA1 ASN 33 HB3 0.02 -0.09 0.29 -0.04 2.79 2.97 3kweA1 ASN 33 HD21 -0.00 -0.01 -0.05 -0.04 7.03 6.92 3kweA1 ASN 33 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 3kweA1 LEU 34 H 0.01 0.37 0.03 -0.55 8.37 8.23 3kweA1 LEU 34 HA 0.03 0.30 0.80 -0.75 4.35 4.72 3kweA1 LEU 34 HB2 0.01 -0.05 -0.17 -0.04 1.64 1.39 3kweA1 LEU 34 HB3 -0.01 0.05 0.06 -0.04 1.64 1.70 3kweA1 LEU 34 HG -0.01 0.03 -0.26 -0.04 1.64 1.36 3kweA1 LEU 34 HD13 0.02 0.03 -0.06 -0.04 0.93 0.89 3kweA1 LEU 34 HD23 -0.03 -0.01 -0.11 -0.04 0.89 0.71 3kweA1 ILE 35 H 0.00 0.58 0.35 -0.55 8.25 8.63 3kweA1 ILE 35 HA -0.02 0.00 0.88 -0.75 4.18 4.29 3kweA1 ILE 35 HB -0.00 0.00 0.04 -0.04 1.89 1.89 3kweA1 ILE 35 HG12 0.01 -0.07 -0.66 -0.04 1.49 0.72 3kweA1 ILE 35 HG13 0.00 -0.03 -0.17 -0.04 1.21 0.97 3kweA1 ILE 35 HG23 -0.02 -0.02 -0.22 -0.04 0.93 0.63 3kweA1 ILE 35 HD13 -0.01 0.05 -0.06 -0.04 0.88 0.83 3kweA1 GLY 36 H -0.04 0.26 0.13 -0.55 8.43 8.24 3kweA1 GLY 36 HA2 -0.07 0.33 0.25 -0.51 4.01 4.01 3kweA1 GLY 36 HA3 -0.12 0.03 0.30 -0.51 4.01 3.71 3kweA1 ASP 37 H -0.13 0.19 0.06 -0.55 8.40 7.97 3kweA1 ASP 37 HA -0.04 0.27 0.17 -0.75 4.63 4.27 3kweA1 ASP 37 HB2 -0.05 -0.02 0.09 -0.04 2.71 2.68 3kweA1 ASP 37 HB3 -0.08 -0.08 0.27 -0.04 2.70 2.78 3kweA1 VAL 38 H -0.04 0.60 0.14 -0.55 8.24 8.40 3kweA1 VAL 38 HA 0.08 0.06 0.80 -0.75 4.13 4.31 3kweA1 VAL 38 HB -0.00 0.04 -0.01 -0.04 2.12 2.11 3kweA1 VAL 38 HG13 0.11 -0.02 -0.28 -0.04 0.97 0.73 3kweA1 VAL 38 HG23 -0.09 0.02 -0.35 -0.04 0.95 0.49 3kweA1 ARG 39 H 0.08 0.63 0.19 -0.55 8.46 8.81 3kweA1 ARG 39 HA -0.00 0.15 0.80 -0.75 4.34 4.54 3kweA1 ARG 39 HB2 0.14 -0.02 0.31 -0.04 1.90 2.29 3kweA1 ARG 39 HB3 0.07 -0.04 0.06 -0.04 1.80 1.86 3kweA1 ARG 39 HG2 0.07 0.02 -0.08 -0.04 1.67 1.64 3kweA1 ARG 39 HG3 0.12 0.02 -0.19 -0.04 1.67 1.57 3kweA1 ARG 39 HD2 0.41 -0.02 -0.03 -0.04 3.22 3.54 3kweA1 ARG 39 HD3 0.19 -0.04 -0.03 -0.04 3.22 3.30 3kweA1 ILE 40 H -0.06 0.90 0.41 -0.55 8.25 8.94 3kweA1 ILE 40 HA -0.19 0.14 0.81 -0.75 4.18 4.18 3kweA1 ILE 40 HB -0.06 0.02 0.22 -0.04 1.89 2.03 3kweA1 ILE 40 HG12 -0.07 -0.01 -0.19 -0.04 1.49 1.18 3kweA1 ILE 40 HG13 -0.05 -0.06 -0.49 -0.04 1.21 0.57 3kweA1 ILE 40 HG23 -0.07 0.01 -0.13 -0.04 0.93 0.70 3kweA1 ILE 40 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.65 3kweA1 LYS 41 H -0.22 0.60 0.25 -0.55 8.42 8.50 3kweA1 LYS 41 HA -0.09 0.11 0.54 -0.75 4.32 4.13 3kweA1 LYS 41 HB2 -0.16 -0.01 0.01 -0.04 1.87 1.68 3kweA1 LYS 41 HB3 -0.07 -0.17 0.20 -0.04 1.79 1.71 3kweA1 LYS 41 HG2 -0.45 0.22 -0.09 -0.04 1.46 1.11 3kweA1 LYS 41 HG3 -0.11 -0.09 -0.01 -0.04 1.46 1.20 3kweA1 LYS 41 HD2 -0.02 -0.04 -0.05 -0.04 1.69 1.55 3kweA1 LYS 41 HD3 -0.08 0.07 -0.40 -0.04 1.68 1.23 3kweA1 LYS 41 HE2 -0.01 0.05 -0.17 -0.04 2.99 2.82 3kweA1 LYS 41 HE3 0.18 -0.05 -0.08 -0.04 2.99 3.00 3kweA1 ASP 42 H -0.06 0.09 0.16 -0.55 8.40 8.04 3kweA1 ASP 42 HA -0.20 -0.01 0.21 -0.75 4.63 3.88 3kweA1 ASP 42 HB2 -0.02 -0.02 0.09 -0.04 2.71 2.73 3kweA1 ASP 42 HB3 -0.46 0.07 0.05 -0.04 2.70 2.32 3kweA1 TYR 43 H -0.28 0.09 -0.16 -0.55 8.29 7.39 3kweA1 TYR 43 HA 0.03 0.33 0.27 -0.75 4.56 4.43 3kweA1 TYR 43 HB2 0.01 -0.00 -0.12 -0.04 3.06 2.90 3kweA1 TYR 43 HB3 0.02 0.06 0.17 -0.04 2.98 3.19 3kweA1 TYR 43 HD2 0.01 0.07 -0.05 -0.04 7.15 7.14 3kweA1 TYR 43 HE2 0.01 0.01 -0.00 -0.04 6.85 6.83 3kweA1 VAL 44 H 0.02 0.18 -0.46 -0.55 8.24 7.43 3kweA1 VAL 44 HA 0.06 0.21 0.49 -0.75 4.13 4.13 3kweA1 VAL 44 HB -0.02 -0.04 0.00 -0.04 2.12 2.02 3kweA1 VAL 44 HG13 -0.01 0.02 -0.22 -0.04 0.97 0.72 3kweA1 VAL 44 HG23 -0.07 -0.04 -0.14 -0.04 0.95 0.67 3kweA1 HIS 45 H 0.14 0.64 0.28 -0.55 8.41 8.92 3kweA1 HIS 45 HA 0.20 0.17 0.95 -0.75 4.63 5.19 3kweA1 HIS 45 HB2 0.03 0.07 -0.04 -0.04 3.26 3.29 3kweA1 HIS 45 HB3 0.03 -0.04 0.19 -0.04 3.20 3.33 3kweA1 HIS 45 HD2 0.06 -0.05 -0.38 -0.04 6.97 6.56 3kweA1 HIS 45 HE1 -0.57 -0.03 -0.05 -0.04 7.75 7.05 3kweA1 ILE 46 H -0.01 0.76 0.23 -0.55 8.25 8.68 3kweA1 ILE 46 HA 0.07 0.14 0.96 -0.75 4.18 4.60 3kweA1 ILE 46 HB -0.03 0.00 0.24 -0.04 1.89 2.05 3kweA1 ILE 46 HG12 0.01 0.00 -0.07 -0.04 1.49 1.39 3kweA1 ILE 46 HG13 0.01 -0.06 -0.34 -0.04 1.21 0.78 3kweA1 ILE 46 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 3kweA1 ILE 46 HD13 -0.02 -0.00 -0.14 -0.04 0.88 0.68 3kweA1 ALA 47 H 0.12 0.66 0.23 -0.55 8.40 8.87 3kweA1 ALA 47 HA 0.19 0.03 0.44 -0.75 4.34 4.24 3kweA1 ALA 47 HB3 0.11 0.00 0.08 -0.04 1.41 1.56 3kweA1 PRO 48 HA -0.01 0.02 0.43 -0.51 4.44 4.37 3kweA1 PRO 48 HB2 -0.03 0.07 0.01 -0.04 2.28 2.29 3kweA1 PRO 48 HB3 -1.00 -0.05 0.12 -0.04 2.02 1.04 3kweA1 PRO 48 HG2 -0.07 0.04 0.03 -0.04 2.03 1.98 3kweA1 PRO 48 HG3 -0.30 0.06 0.07 -0.04 2.03 1.82 3kweA1 PRO 48 HD2 0.03 0.09 0.24 -0.04 3.68 3.99 3kweA1 PRO 48 HD3 -0.19 0.12 0.18 -0.04 3.65 3.71 3kweA1 GLY 49 H 0.09 0.26 0.00 -0.55 8.43 8.24 3kweA1 GLY 49 HA2 0.03 0.08 0.30 -0.51 4.01 3.91 3kweA1 GLY 49 HA3 0.03 0.01 0.33 -0.51 4.01 3.87 3kweA1 THR 50 H 0.05 0.10 -0.21 -0.55 8.28 7.68 3kweA1 THR 50 HA 0.03 0.34 0.84 -0.75 4.39 4.85 3kweA1 THR 50 HB 0.03 -0.01 -0.14 -0.04 4.32 4.16 3kweA1 THR 50 HG23 0.04 0.03 -0.39 -0.04 1.22 0.86 3kweA1 SER 51 H 0.03 0.61 0.24 -0.55 8.46 8.79 3kweA1 SER 51 HA 0.04 0.15 0.90 -0.75 4.49 4.83 3kweA1 SER 51 HB2 0.01 0.01 -0.02 -0.04 3.95 3.91 3kweA1 SER 51 HB3 0.02 -0.01 0.23 -0.04 3.93 4.14 3kweA1 ILE 52 H 0.06 0.81 0.13 -0.55 8.25 8.71 3kweA1 ILE 52 HA 0.17 0.21 0.91 -0.75 4.18 4.73 3kweA1 ILE 52 HB 0.08 -0.03 0.07 -0.04 1.89 1.97 3kweA1 ILE 52 HG12 0.05 0.06 -0.21 -0.04 1.49 1.35 3kweA1 ILE 52 HG13 0.05 -0.11 -0.64 -0.04 1.21 0.47 3kweA1 ILE 52 HG23 0.21 -0.01 -0.14 -0.04 0.93 0.94 3kweA1 ILE 52 HD13 0.03 -0.00 -0.17 -0.04 0.88 0.69 3kweA1 ARG 53 H 0.31 0.57 0.18 -0.55 8.46 8.97 3kweA1 ARG 53 HA 0.02 0.14 0.98 -0.75 4.34 4.73 3kweA1 ARG 53 HB2 0.21 0.02 0.18 -0.04 1.90 2.26 3kweA1 ARG 53 HB3 0.10 -0.06 -0.01 -0.04 1.80 1.79 3kweA1 ARG 53 HG2 0.03 0.01 -0.17 -0.04 1.67 1.50 3kweA1 ARG 53 HG3 0.06 -0.02 -0.28 -0.04 1.67 1.38 3kweA1 ARG 53 HD2 0.00 0.02 -0.06 -0.04 3.22 3.14 3kweA1 ARG 53 HD3 -0.02 0.00 -0.04 -0.04 3.22 3.13 3kweA1 ALA 54 H -0.24 0.76 0.14 -0.55 8.40 8.51 3kweA1 ALA 54 HA -0.71 0.25 0.71 -0.75 4.34 3.84 3kweA1 ALA 54 HB3 -0.82 -0.05 0.04 -0.04 1.41 0.54 3kweA1 ASP 55 H -0.01 0.19 -0.54 -0.55 8.40 7.50 3kweA1 ASP 55 HA -0.05 0.20 0.66 -0.75 4.63 4.68 3kweA1 ASP 55 HB2 0.02 0.03 0.06 -0.04 2.71 2.78 3kweA1 ASP 55 HB3 0.01 -0.05 -0.09 -0.04 2.70 2.53 3kweA1 GLU 56 H -0.09 0.07 -0.20 -0.55 8.60 7.85 3kweA1 GLU 56 HA -0.00 0.14 0.73 -0.75 4.29 4.41 3kweA1 GLU 56 HB2 -0.20 0.08 0.25 -0.04 2.09 2.17 3kweA1 GLU 56 HB3 -0.01 -0.11 0.14 -0.04 1.99 1.97 3kweA1 GLU 56 HG2 0.06 0.04 0.02 -0.04 2.34 2.43 3kweA1 GLU 56 HG3 0.13 -0.07 -0.28 -0.04 2.34 2.09 3kweA1 GLY 57 H -0.10 0.40 -0.21 -0.55 8.43 7.97 3kweA1 GLY 57 HA2 0.03 0.20 0.42 -0.51 4.01 4.14 3kweA1 GLY 57 HA3 0.07 -0.04 -0.00 -0.51 4.01 3.53 3kweA1 THR 58 H 0.03 0.39 0.19 -0.55 8.28 8.35 3kweA1 THR 58 HA -0.12 -0.02 0.50 -0.75 4.39 3.99 3kweA1 THR 58 HB -0.15 0.24 -0.33 -0.04 4.32 4.03 3kweA1 THR 58 HG23 -0.04 0.02 -0.09 -0.04 1.22 1.07 3kweA1 PRO 59 HA -0.06 0.14 0.49 -0.51 4.44 4.50 3kweA1 PRO 59 HB2 0.13 0.11 0.12 -0.04 2.28 2.60 3kweA1 PRO 59 HB3 -0.02 -0.01 0.17 -0.04 2.02 2.12 3kweA1 PRO 59 HG2 -0.56 -0.03 0.09 -0.04 2.03 1.48 3kweA1 PRO 59 HG3 -0.28 0.00 0.11 -0.04 2.03 1.82 3kweA1 PRO 59 HD2 -0.11 0.11 0.44 -0.04 3.68 4.08 3kweA1 PRO 59 HD3 -0.10 0.09 0.19 -0.04 3.65 3.79 3kweA1 PHE 60 H 0.16 0.69 0.43 -0.55 8.34 9.06 3kweA1 PHE 60 HA 0.23 0.25 1.03 -0.75 4.62 5.38 3kweA1 PHE 60 HB2 0.03 -0.07 0.02 -0.04 3.15 3.10 3kweA1 PHE 60 HB3 0.02 0.04 -0.06 -0.04 3.06 3.02 3kweA1 PHE 60 HD2 0.05 0.01 -0.33 -0.04 7.28 6.96 3kweA1 PHE 60 HE2 -0.01 -0.03 -0.42 -0.04 7.38 6.88 3kweA1 PHE 60 HZ -0.09 -0.06 -0.27 -0.04 7.32 6.85 3kweA1 HIS 61 H 0.10 0.59 0.35 -0.55 8.41 8.90 3kweA1 HIS 61 HA -0.14 0.26 0.94 -0.75 4.63 4.93 3kweA1 HIS 61 HB2 -0.61 0.02 -0.03 -0.04 3.26 2.60 3kweA1 HIS 61 HB3 -0.98 -0.09 0.18 -0.04 3.20 2.27 3kweA1 HIS 61 HD2 -1.92 0.15 -0.26 -0.04 6.97 4.90 3kweA1 HIS 61 HE1 -0.22 -0.03 -0.07 -0.04 7.75 7.38 3kweA1 ILE 62 H -0.56 0.76 0.28 -0.55 8.25 8.18 3kweA1 ILE 62 HA -0.38 0.18 0.88 -0.75 4.18 4.11 3kweA1 ILE 62 HB -0.19 -0.06 0.09 -0.04 1.89 1.69 3kweA1 ILE 62 HG12 -0.14 0.06 -0.13 -0.04 1.49 1.23 3kweA1 ILE 62 HG13 -0.10 -0.12 -0.53 -0.04 1.21 0.42 3kweA1 ILE 62 HG23 -0.13 0.03 -0.14 -0.04 0.93 0.65 3kweA1 ILE 62 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.64 3kweA1 GLY 63 H -0.37 0.59 0.09 -0.55 8.43 8.19 3kweA1 GLY 63 HA2 -0.36 -0.02 0.29 -0.51 4.01 3.41 3kweA1 GLY 63 HA3 -0.15 -0.07 -0.03 -0.51 4.01 3.25 3kweA1 SER 64 H -0.03 0.04 0.16 -0.55 8.46 8.09 3kweA1 SER 64 HA -0.02 0.21 0.19 -0.75 4.49 4.12 3kweA1 SER 64 HB2 0.09 0.00 0.07 -0.04 3.95 4.07 3kweA1 SER 64 HB3 0.02 0.00 0.19 -0.04 3.93 4.10 3kweA1 ARG 65 H 0.08 0.59 0.09 -0.55 8.46 8.67 3kweA1 ARG 65 HA 0.10 0.27 0.18 -0.75 4.34 4.14 3kweA1 ARG 65 HB2 0.04 0.02 0.02 -0.04 1.90 1.94 3kweA1 ARG 65 HB3 0.02 0.03 0.17 -0.04 1.80 1.98 3kweA1 ARG 65 HG2 0.06 0.08 0.01 -0.04 1.67 1.79 3kweA1 ARG 65 HG3 0.13 -0.11 -0.20 -0.04 1.67 1.45 3kweA1 ARG 65 HD2 0.02 -0.04 -0.07 -0.04 3.22 3.09 3kweA1 ARG 65 HD3 -0.02 0.04 -0.01 -0.04 3.22 3.19 3kweA1 THR 66 H -0.01 0.28 -0.44 -0.55 8.28 7.57 3kweA1 THR 66 HA -0.00 0.21 0.52 -0.75 4.39 4.37 3kweA1 THR 66 HB -0.07 0.12 0.00 -0.04 4.32 4.33 3kweA1 THR 66 HG23 -0.06 0.01 -0.23 -0.04 1.22 0.90 3kweA1 ASN 67 H 0.00 0.59 0.37 -0.55 8.53 8.95 3kweA1 ASN 67 HA 0.09 0.26 0.97 -0.75 4.76 5.33 3kweA1 ASN 67 HB2 0.01 0.06 0.05 -0.04 2.88 2.96 3kweA1 ASN 67 HB3 0.00 -0.06 0.23 -0.04 2.79 2.91 3kweA1 ASN 67 HD21 0.06 -0.10 -0.15 -0.04 7.03 6.80 3kweA1 ASN 67 HD22 0.16 0.34 0.14 -0.04 7.74 8.33 3kweA1 ILE 68 H 0.07 0.66 0.33 -0.55 8.25 8.76 3kweA1 ILE 68 HA -0.01 0.21 0.96 -0.75 4.18 4.58 3kweA1 ILE 68 HB 0.03 -0.09 0.18 -0.04 1.89 1.96 3kweA1 ILE 68 HG12 -0.00 0.01 -0.22 -0.04 1.49 1.24 3kweA1 ILE 68 HG13 -0.01 -0.02 -0.12 -0.04 1.21 1.02 3kweA1 ILE 68 HG23 0.00 0.02 -0.12 -0.04 0.93 0.79 3kweA1 ILE 68 HD13 -0.04 0.03 -0.21 -0.04 0.88 0.61 3kweA1 GLN 69 H -0.04 0.62 0.18 -0.55 8.47 8.68 3kweA1 GLN 69 HA -0.01 0.07 0.52 -0.75 4.36 4.19 3kweA1 GLN 69 HB2 -0.25 -0.04 -0.03 -0.04 2.15 1.79 3kweA1 GLN 69 HB3 -0.60 -0.05 0.10 -0.04 2.02 1.43 3kweA1 GLN 69 HG2 -0.11 0.01 -0.11 -0.04 2.40 2.15 3kweA1 GLN 69 HG3 -0.10 0.14 -0.17 -0.04 2.39 2.23 3kweA1 GLN 69 HE21 0.03 0.07 -0.06 -0.04 6.97 6.96 3kweA1 GLN 69 HE22 -0.04 0.03 -0.08 -0.04 7.69 7.55 3kweA1 ASP 70 H 0.07 0.07 0.15 -0.55 8.40 8.14 3kweA1 ASP 70 HA 0.07 0.23 0.29 -0.75 4.63 4.46 3kweA1 ASP 70 HB2 0.12 -0.03 0.16 -0.04 2.71 2.92 3kweA1 ASP 70 HB3 0.23 -0.07 0.14 -0.04 2.70 2.96 3kweA1 GLY 71 H 0.05 0.61 0.20 -0.55 8.43 8.75 3kweA1 GLY 71 HA2 0.03 0.05 0.42 -0.51 4.01 4.00 3kweA1 GLY 71 HA3 0.05 -0.00 0.75 -0.51 4.01 4.30 3kweA1 VAL 72 H 0.04 0.36 -0.05 -0.55 8.24 8.04 3kweA1 VAL 72 HA 0.02 0.29 0.51 -0.75 4.13 4.20 3kweA1 VAL 72 HB 0.02 -0.00 0.02 -0.04 2.12 2.11 3kweA1 VAL 72 HG13 0.00 -0.01 -0.27 -0.04 0.97 0.65 3kweA1 VAL 72 HG23 0.00 -0.03 -0.16 -0.04 0.95 0.72 3kweA1 VAL 73 H 0.02 0.57 0.34 -0.55 8.24 8.61 3kweA1 VAL 73 HA 0.03 0.18 0.92 -0.75 4.13 4.51 3kweA1 VAL 73 HB 0.03 -0.01 0.14 -0.04 2.12 2.24 3kweA1 VAL 73 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 3kweA1 VAL 73 HG23 0.00 0.02 -0.10 -0.04 0.95 0.82 3kweA1 ILE 74 H 0.05 0.80 0.35 -0.55 8.25 8.90 3kweA1 ILE 74 HA -0.05 0.36 1.00 -0.75 4.18 4.74 3kweA1 ILE 74 HB 0.03 -0.08 0.20 -0.04 1.89 1.99 3kweA1 ILE 74 HG12 -0.07 0.03 -0.04 -0.04 1.49 1.37 3kweA1 ILE 74 HG13 -0.01 -0.03 -0.34 -0.04 1.21 0.79 3kweA1 ILE 74 HG23 -0.44 0.00 -0.10 -0.04 0.93 0.36 3kweA1 ILE 74 HD13 -0.06 -0.02 -0.11 -0.04 0.88 0.66 3kweA1 HIS 75 H -0.11 0.58 0.37 -0.55 8.41 8.69 3kweA1 HIS 75 HA 0.19 0.23 0.76 -0.75 4.63 5.06 3kweA1 HIS 75 HB2 0.02 0.00 -0.23 -0.04 3.26 3.02 3kweA1 HIS 75 HB3 -0.21 -0.01 -0.04 -0.04 3.20 2.90 3kweA1 HIS 75 HD2 0.09 0.25 0.29 -0.04 6.97 7.56 3kweA1 HIS 75 HE1 0.09 -0.01 0.02 -0.04 7.75 7.80 3kweA1 GLY 76 H -0.84 0.25 0.26 -0.55 8.43 7.56 3kweA1 GLY 76 HA2 -0.36 0.11 0.79 -0.51 4.01 4.04 3kweA1 GLY 76 HA3 -0.01 0.05 0.29 -0.51 4.01 3.83 3kweA1 LEU 77 H 0.21 0.52 0.06 -0.55 8.37 8.61 3kweA1 LEU 77 HA 0.15 0.00 0.64 -0.75 4.35 4.39 3kweA1 LEU 77 HB2 0.18 0.21 0.11 -0.04 1.64 2.09 3kweA1 LEU 77 HB3 0.14 -0.13 0.11 -0.04 1.64 1.72 3kweA1 LEU 77 HG 0.46 0.20 0.15 -0.04 1.64 2.42 3kweA1 LEU 77 HD13 0.29 -0.01 0.11 -0.04 0.93 1.27 3kweA1 LEU 77 HD23 0.15 -0.03 0.02 -0.04 0.89 0.99 3kweA1 GLN 78 H 0.06 0.11 0.16 -0.55 8.47 8.25 3kweA1 GLN 78 HA 0.02 0.11 0.00 -0.75 4.36 3.74 3kweA1 GLN 78 HB2 0.03 0.00 0.11 -0.04 2.15 2.25 3kweA1 GLN 78 HB3 0.04 0.00 0.09 -0.04 2.02 2.11 3kweA1 GLN 78 HG2 0.02 0.00 -0.03 -0.04 2.40 2.35 3kweA1 GLN 78 HG3 0.02 0.01 -0.19 -0.04 2.39 2.18 3kweA1 GLN 78 HE21 0.00 0.06 0.00 -0.04 6.97 6.99 3kweA1 GLN 78 HE22 0.01 -0.06 -0.02 -0.04 7.69 7.58 3kweA1 GLN 79 H 0.06 0.02 -0.15 -0.55 8.47 7.85 3kweA1 GLN 79 HA 0.04 0.15 0.82 -0.75 4.36 4.61 3kweA1 GLN 79 HB2 0.05 0.00 0.06 -0.04 2.15 2.22 3kweA1 GLN 79 HB3 0.03 0.00 -0.00 -0.04 2.02 2.01 3kweA1 GLN 79 HG2 0.03 -0.07 -0.16 -0.04 2.40 2.16 3kweA1 GLN 79 HG3 0.03 -0.01 -0.02 -0.04 2.39 2.35 3kweA1 GLN 79 HE21 0.01 0.00 -0.01 -0.04 6.97 6.94 3kweA1 GLN 79 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 3kweA1 GLY 80 H 0.04 0.09 0.02 -0.55 8.43 8.03 3kweA1 GLY 80 HA2 0.03 -0.06 0.37 -0.51 4.01 3.85 3kweA1 GLY 80 HA3 0.05 0.19 0.78 -0.51 4.01 4.52 3kweA1 ARG 81 H 0.04 0.19 0.20 -0.55 8.46 8.33 3kweA1 ARG 81 HA 0.10 0.31 0.94 -0.75 4.34 4.94 3kweA1 ARG 81 HB2 0.04 -0.08 -0.06 -0.04 1.90 1.75 3kweA1 ARG 81 HB3 0.07 0.02 -0.01 -0.04 1.80 1.85 3kweA1 ARG 81 HG2 0.04 -0.19 -0.49 -0.04 1.67 0.99 3kweA1 ARG 81 HG3 0.03 -0.02 -0.15 -0.04 1.67 1.48 3kweA1 ARG 81 HD2 0.06 -0.11 -0.51 -0.04 3.22 2.63 3kweA1 ARG 81 HD3 0.09 0.18 -0.28 -0.04 3.22 3.18 3kweA1 VAL 82 H 0.15 0.74 0.30 -0.55 8.24 8.88 3kweA1 VAL 82 HA 0.04 0.14 0.76 -0.75 4.13 4.32 3kweA1 VAL 82 HB 0.10 0.01 -0.06 -0.04 2.12 2.13 3kweA1 VAL 82 HG13 0.11 -0.01 -0.34 -0.04 0.97 0.69 3kweA1 VAL 82 HG23 0.28 0.04 -0.34 -0.04 0.95 0.89 3kweA1 ILE 83 H -0.04 0.15 0.07 -0.55 8.25 7.88 3kweA1 ILE 83 HA 0.03 0.24 0.72 -0.75 4.18 4.41 3kweA1 ILE 83 HB -0.12 -0.05 0.08 -0.04 1.89 1.76 3kweA1 ILE 83 HG12 -0.03 -0.07 -0.12 -0.04 1.49 1.23 3kweA1 ILE 83 HG13 -0.05 0.00 -0.05 -0.04 1.21 1.07 3kweA1 ILE 83 HG23 -0.10 0.06 -0.18 -0.04 0.93 0.66 3kweA1 ILE 83 HD13 -0.01 0.04 -0.20 -0.04 0.88 0.67 3kweA1 GLY 84 H 0.11 0.74 0.14 -0.55 8.43 8.87 3kweA1 GLY 84 HA2 -1.14 0.12 0.54 -0.51 4.01 3.02 3kweA1 GLY 84 HA3 -0.72 0.00 0.26 -0.51 4.01 3.05 3kweA1 ASP 85 H -2.50 0.15 0.10 -0.55 8.40 5.60 3kweA1 ASP 85 HA -0.32 0.17 0.34 -0.75 4.63 4.06 3kweA1 ASP 85 HB2 -0.04 -0.02 0.06 -0.04 2.71 2.67 3kweA1 ASP 85 HB3 -0.04 0.05 0.10 -0.04 2.70 2.77 3kweA1 ASP 86 H -0.22 -0.01 -0.38 -0.55 8.40 7.26 3kweA1 ASP 86 HA 0.02 0.21 0.69 -0.75 4.63 4.79 3kweA1 ASP 86 HB2 0.12 0.07 0.11 -0.04 2.71 2.97 3kweA1 ASP 86 HB3 0.17 0.00 0.02 -0.04 2.70 2.85 3kweA1 GLY 87 H -0.11 0.48 -0.43 -0.55 8.43 7.83 3kweA1 GLY 87 HA2 -0.05 0.06 0.24 -0.51 4.01 3.75 3kweA1 GLY 87 HA3 -0.01 0.10 0.44 -0.51 4.01 4.02 3kweA1 GLN 88 H 0.12 -0.09 -0.48 -0.55 8.47 7.47 3kweA1 GLN 88 HA 0.01 0.16 0.60 -0.75 4.36 4.37 3kweA1 GLN 88 HB2 0.14 0.00 -0.09 -0.04 2.15 2.16 3kweA1 GLN 88 HB3 -0.10 0.00 0.05 -0.04 2.02 1.92 3kweA1 GLN 88 HG2 0.09 0.00 -0.16 -0.04 2.40 2.29 3kweA1 GLN 88 HG3 0.08 0.00 -0.05 -0.04 2.39 2.38 3kweA1 GLN 88 HE21 0.02 -0.01 -0.03 -0.04 6.97 6.90 3kweA1 GLN 88 HE22 0.04 0.02 -0.04 -0.04 7.69 7.67 3kweA1 GLU 89 H -0.06 0.13 0.15 -0.55 8.60 8.27 3kweA1 GLU 89 HA 0.07 0.26 0.75 -0.75 4.29 4.61 3kweA1 GLU 89 HB2 -0.04 -0.02 0.12 -0.04 2.09 2.10 3kweA1 GLU 89 HB3 0.01 0.04 -0.06 -0.04 1.99 1.94 3kweA1 GLU 89 HG2 0.01 0.03 -0.11 -0.04 2.34 2.23 3kweA1 GLU 89 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.27 3kweA1 TYR 90 H 0.24 0.68 0.31 -0.55 8.29 8.98 3kweA1 TYR 90 HA 0.17 0.23 0.77 -0.75 4.56 4.97 3kweA1 TYR 90 HB2 0.29 -0.07 -0.24 -0.04 3.06 2.99 3kweA1 TYR 90 HB3 0.29 0.07 -0.30 -0.04 2.98 2.99 3kweA1 TYR 90 HD2 0.23 0.05 -0.41 -0.04 7.15 6.98 3kweA1 TYR 90 HE2 0.22 -0.05 -0.21 -0.04 6.85 6.77 3kweA1 SER 91 H 0.29 0.49 -0.01 -0.55 8.46 8.68 3kweA1 SER 91 HA 0.17 0.19 0.83 -0.75 4.49 4.92 3kweA1 SER 91 HB2 0.18 0.01 -0.06 -0.04 3.95 4.04 3kweA1 SER 91 HB3 0.48 0.07 -0.21 -0.04 3.93 4.23 3kweA1 VAL 92 H 0.36 0.37 0.13 -0.55 8.24 8.54 3kweA1 VAL 92 HA 0.04 0.29 0.87 -0.75 4.13 4.58 3kweA1 VAL 92 HB -0.89 -0.07 0.02 -0.04 2.12 1.15 3kweA1 VAL 92 HG13 -0.25 0.00 -0.26 -0.04 0.97 0.43 3kweA1 VAL 92 HG23 -0.41 0.01 -0.26 -0.04 0.95 0.24 3kweA1 TRP 93 H 0.19 0.72 0.26 -0.55 7.97 8.59 3kweA1 TRP 93 HA -0.14 0.11 0.90 -0.75 4.62 4.74 3kweA1 TRP 93 HB2 -0.19 -0.00 -0.09 -0.04 3.23 2.90 3kweA1 TRP 93 HB3 -0.13 0.00 0.13 -0.04 3.23 3.20 3kweA1 TRP 93 HD1 -1.01 0.00 -0.36 -0.04 7.22 5.82 3kweA1 TRP 93 HE1 -0.27 -0.07 -0.12 -0.04 10.20 9.69 3kweA1 TRP 93 HE3 -1.55 0.12 -0.06 -0.04 7.59 6.06 3kweA1 TRP 93 HZ2 -0.25 0.04 -0.01 -0.04 7.44 7.18 3kweA1 TRP 93 HZ3 -0.70 0.08 -0.05 -0.04 7.13 6.42 3kweA1 TRP 93 HH2 -0.48 0.07 -0.03 -0.04 7.19 6.71 3kweA1 ILE 94 H -0.45 0.76 0.23 -0.55 8.25 8.25 3kweA1 ILE 94 HA -0.17 0.16 0.93 -0.75 4.18 4.35 3kweA1 ILE 94 HB -0.23 0.02 0.23 -0.04 1.89 1.88 3kweA1 ILE 94 HG12 -0.10 0.02 -0.08 -0.04 1.49 1.29 3kweA1 ILE 94 HG13 -0.15 -0.09 -0.39 -0.04 1.21 0.54 3kweA1 ILE 94 HG23 -0.12 0.03 -0.13 -0.04 0.93 0.68 3kweA1 ILE 94 HD13 -0.13 0.01 -0.10 -0.04 0.88 0.62 3kweA1 GLY 95 H -0.10 0.60 0.10 -0.55 8.43 8.48 3kweA1 GLY 95 HA2 -0.09 0.00 0.31 -0.51 4.01 3.73 3kweA1 GLY 95 HA3 0.08 -0.04 0.27 -0.51 4.01 3.81 3kweA1 ASP 96 H 0.08 0.06 0.16 -0.55 8.40 8.15 3kweA1 ASP 96 HA -0.01 0.13 0.43 -0.75 4.63 4.42 3kweA1 ASP 96 HB2 0.06 -0.05 0.09 -0.04 2.71 2.78 3kweA1 ASP 96 HB3 0.04 0.17 0.06 -0.04 2.70 2.92 3kweA1 ASN 97 H 0.01 0.69 0.13 -0.55 8.53 8.81 3kweA1 ASN 97 HA 0.02 0.15 0.17 -0.75 4.76 4.35 3kweA1 ASN 97 HB2 0.04 -0.01 -0.01 -0.04 2.88 2.86 3kweA1 ASN 97 HB3 0.03 0.05 0.14 -0.04 2.79 2.97 3kweA1 ASN 97 HD21 0.04 -0.01 -0.09 -0.04 7.03 6.92 3kweA1 ASN 97 HD22 0.04 -0.00 -0.16 -0.04 7.74 7.58 3kweA1 VAL 98 H -0.01 0.08 -0.36 -0.55 8.24 7.41 3kweA1 VAL 98 HA 0.03 0.36 0.66 -0.75 4.13 4.43 3kweA1 VAL 98 HB -0.04 -0.03 -0.14 -0.04 2.12 1.87 3kweA1 VAL 98 HG13 -0.03 0.01 -0.31 -0.04 0.97 0.59 3kweA1 VAL 98 HG23 -0.00 -0.06 -0.35 -0.04 0.95 0.50 3kweA1 SER 99 H 0.03 0.60 0.27 -0.55 8.46 8.81 3kweA1 SER 99 HA -0.02 0.18 0.98 -0.75 4.49 4.88 3kweA1 SER 99 HB2 0.04 0.00 0.23 -0.04 3.95 4.18 3kweA1 SER 99 HB3 -0.02 0.00 -0.02 -0.04 3.93 3.86 3kweA1 ILE 100 H -0.05 0.77 0.19 -0.55 8.25 8.60 3kweA1 ILE 100 HA -0.11 0.13 0.87 -0.75 4.18 4.31 3kweA1 ILE 100 HB -0.04 -0.02 0.28 -0.04 1.89 2.06 3kweA1 ILE 100 HG12 -0.06 -0.01 -0.22 -0.04 1.49 1.16 3kweA1 ILE 100 HG13 -0.06 -0.03 -0.09 -0.04 1.21 0.99 3kweA1 ILE 100 HG23 -0.04 0.01 -0.09 -0.04 0.93 0.77 3kweA1 ILE 100 HD13 -0.06 0.02 -0.16 -0.04 0.88 0.63 3kweA1 THR 101 H -0.15 0.59 0.11 -0.55 8.28 8.28 3kweA1 THR 101 HA -0.09 0.07 0.37 -0.75 4.39 3.98 3kweA1 THR 101 HB 0.32 -0.14 0.10 -0.04 4.32 4.56 3kweA1 THR 101 HG23 -0.23 0.03 -0.15 -0.04 1.22 0.83 3kweA1 HIS 102 H -0.04 0.08 0.11 -0.55 8.41 8.02 3kweA1 HIS 102 HA 0.01 0.19 0.10 -0.75 4.63 4.18 3kweA1 HIS 102 HB2 -0.34 -0.10 0.11 -0.04 3.26 2.89 3kweA1 HIS 102 HB3 -0.13 0.09 0.01 -0.04 3.20 3.12 3kweA1 HIS 102 HD2 -0.50 -0.02 0.07 -0.04 6.97 6.48 3kweA1 HIS 102 HE1 -0.02 -0.05 0.08 -0.04 7.75 7.72 3kweA1 MET 103 H 0.09 0.19 -0.09 -0.55 8.47 8.11 3kweA1 MET 103 HA 0.03 0.31 0.16 -0.75 4.52 4.26 3kweA1 MET 103 HB2 0.05 0.00 0.03 -0.04 2.15 2.19 3kweA1 MET 103 HB3 0.01 0.00 0.18 -0.04 2.03 2.18 3kweA1 MET 103 HG2 0.01 0.08 0.09 -0.04 2.63 2.77 3kweA1 MET 103 HG3 0.03 0.00 -0.17 -0.04 2.56 2.38 3kweA1 MET 103 HE3 -0.04 0.00 -0.00 -0.04 2.10 2.02 3kweA1 ALA 104 H 0.05 0.43 -0.42 -0.55 8.40 7.91 3kweA1 ALA 104 HA 0.03 0.16 0.51 -0.75 4.34 4.28 3kweA1 ALA 104 HB3 -0.00 -0.01 -0.03 -0.04 1.41 1.33 3kweA1 LEU 105 H 0.02 0.56 0.31 -0.55 8.37 8.71 3kweA1 LEU 105 HA 0.03 0.28 0.97 -0.75 4.35 4.87 3kweA1 LEU 105 HB2 0.01 0.05 -0.00 -0.04 1.64 1.67 3kweA1 LEU 105 HB3 0.02 -0.06 0.15 -0.04 1.64 1.72 3kweA1 LEU 105 HG 0.07 -0.04 -0.31 -0.04 1.64 1.32 3kweA1 LEU 105 HD13 0.09 0.05 -0.08 -0.04 0.93 0.95 3kweA1 LEU 105 HD23 -0.03 -0.02 -0.07 -0.04 0.89 0.73 3kweA1 ILE 106 H 0.01 0.60 0.29 -0.55 8.25 8.60 3kweA1 ILE 106 HA 0.05 0.20 1.02 -0.75 4.18 4.68 3kweA1 ILE 106 HB -0.08 -0.05 0.18 -0.04 1.89 1.89 3kweA1 ILE 106 HG12 -0.02 0.03 -0.18 -0.04 1.49 1.27 3kweA1 ILE 106 HG13 -0.05 -0.04 -0.09 -0.04 1.21 0.99 3kweA1 ILE 106 HG23 -0.04 -0.01 -0.13 -0.04 0.93 0.70 3kweA1 ILE 106 HD13 -0.01 0.03 -0.21 -0.04 0.88 0.66 3kweA1 HIS 107 H 0.19 0.78 0.30 -0.55 8.41 9.14 3kweA1 HIS 107 HA 0.04 0.28 1.14 -0.75 4.63 5.33 3kweA1 HIS 107 HB2 -0.03 -0.03 -0.16 -0.04 3.26 3.00 3kweA1 HIS 107 HB3 0.06 -0.04 0.07 -0.04 3.20 3.25 3kweA1 HIS 107 HD2 0.04 0.00 -0.14 -0.04 6.97 6.82 3kweA1 HIS 107 HE1 0.05 -0.05 -0.34 -0.04 7.75 7.36 3kweA1 GLY 108 H -0.21 0.64 0.45 -0.55 8.43 8.76 3kweA1 GLY 108 HA2 0.10 -0.02 0.36 -0.51 4.01 3.94 3kweA1 GLY 108 HA3 0.05 0.02 0.34 -0.51 4.01 3.91 3kweA1 PRO 109 HA 0.11 0.41 0.54 -0.51 4.44 4.99 3kweA1 PRO 109 HB2 0.04 -0.02 -0.15 -0.04 2.28 2.10 3kweA1 PRO 109 HB3 0.07 0.04 -0.34 -0.04 2.02 1.75 3kweA1 PRO 109 HG2 -0.02 -0.03 0.13 -0.04 2.03 2.06 3kweA1 PRO 109 HG3 0.05 -0.02 0.07 -0.04 2.03 2.09 3kweA1 PRO 109 HD2 0.05 0.01 0.34 -0.04 3.68 4.04 3kweA1 PRO 109 HD3 0.16 0.19 0.40 -0.04 3.65 4.36 3kweA1 ALA 110 H 0.11 0.53 0.28 -0.55 8.40 8.77 3kweA1 ALA 110 HA 0.10 0.28 0.85 -0.75 4.34 4.80 3kweA1 ALA 110 HB3 0.07 0.04 -0.22 -0.04 1.41 1.26 3kweA1 TYR 111 H 0.19 0.62 0.37 -0.55 8.29 8.91 3kweA1 TYR 111 HA 0.19 0.21 0.92 -0.75 4.56 5.13 3kweA1 TYR 111 HB2 0.03 -0.02 -0.06 -0.04 3.06 2.97 3kweA1 TYR 111 HB3 0.02 -0.06 0.16 -0.04 2.98 3.07 3kweA1 TYR 111 HD2 -0.10 0.00 -0.27 -0.04 7.15 6.74 3kweA1 TYR 111 HE2 -0.52 -0.10 -0.08 -0.04 6.85 6.11 3kweA1 ILE 112 H -0.14 0.73 0.30 -0.55 8.25 8.60 3kweA1 ILE 112 HA 0.09 0.19 0.92 -0.75 4.18 4.63 3kweA1 ILE 112 HB -0.05 -0.07 0.19 -0.04 1.89 1.92 3kweA1 ILE 112 HG12 0.04 0.05 -0.07 -0.04 1.49 1.47 3kweA1 ILE 112 HG13 0.03 -0.08 -0.46 -0.04 1.21 0.65 3kweA1 ILE 112 HG23 0.01 0.03 -0.13 -0.04 0.93 0.79 3kweA1 ILE 112 HD13 -0.01 0.01 -0.11 -0.04 0.88 0.72 3kweA1 GLY 113 H 0.15 0.70 0.09 -0.55 8.43 8.82 3kweA1 GLY 113 HA2 0.09 -0.00 0.40 -0.51 4.01 3.99 3kweA1 GLY 113 HA3 0.22 -0.01 0.25 -0.51 4.01 3.96 3kweA1 ASP 114 H 0.15 0.07 0.20 -0.55 8.40 8.27 3kweA1 ASP 114 HA 0.07 0.10 0.34 -0.75 4.63 4.39 3kweA1 ASP 114 HB2 0.09 -0.03 0.15 -0.04 2.71 2.88 3kweA1 ASP 114 HB3 0.07 0.14 0.03 -0.04 2.70 2.90 3kweA1 GLY 115 H 0.05 0.59 0.09 -0.55 8.43 8.61 3kweA1 GLY 115 HA2 0.05 0.26 0.34 -0.51 4.01 4.15 3kweA1 GLY 115 HA3 0.06 -0.03 0.33 -0.51 4.01 3.85 3kweA1 CYS 116 H 0.06 0.23 -0.35 -0.55 8.50 7.90 3kweA1 CYS 116 HA 0.10 0.25 0.54 -0.75 4.58 4.72 3kweA1 CYS 116 HB2 0.04 -0.04 -0.05 -0.04 2.97 2.87 3kweA1 CYS 116 HB3 0.06 0.04 -0.17 -0.04 2.97 2.86 3kweA1 PHE 117 H 0.22 0.59 0.37 -0.55 8.34 8.97 3kweA1 PHE 117 HA 0.02 0.10 0.91 -0.75 4.62 4.90 3kweA1 PHE 117 HB2 0.05 0.05 0.09 -0.04 3.15 3.29 3kweA1 PHE 117 HB3 0.07 -0.09 0.27 -0.04 3.06 3.27 3kweA1 PHE 117 HD2 0.04 0.01 -0.08 -0.04 7.28 7.21 3kweA1 PHE 117 HE2 0.02 -0.04 -0.07 -0.04 7.38 7.25 3kweA1 PHE 117 HZ -0.16 -0.06 -0.06 -0.04 7.32 7.00 3kweA1 ILE 118 H -0.42 0.74 0.25 -0.55 8.25 8.26 3kweA1 ILE 118 HA -0.13 0.11 0.94 -0.75 4.18 4.35 3kweA1 ILE 118 HB -0.14 -0.05 0.27 -0.04 1.89 1.93 3kweA1 ILE 118 HG12 -0.06 -0.01 -0.29 -0.04 1.49 1.09 3kweA1 ILE 118 HG13 -0.04 -0.04 -0.11 -0.04 1.21 0.98 3kweA1 ILE 118 HG23 -0.05 0.02 -0.14 -0.04 0.93 0.72 3kweA1 ILE 118 HD13 0.00 0.03 -0.17 -0.04 0.88 0.70 3kweA1 GLY 119 H -0.14 0.55 0.09 -0.55 8.43 8.39 3kweA1 GLY 119 HA2 -0.52 -0.03 0.24 -0.51 4.01 3.19 3kweA1 GLY 119 HA3 -0.01 -0.01 0.14 -0.51 4.01 3.62 3kweA1 PHE 120 H -0.15 0.04 0.06 -0.55 8.34 7.73 3kweA1 PHE 120 HA 0.06 0.19 0.06 -0.75 4.62 4.18 3kweA1 PHE 120 HB2 0.19 -0.09 0.10 -0.04 3.15 3.30 3kweA1 PHE 120 HB3 0.15 0.10 0.01 -0.04 3.06 3.28 3kweA1 PHE 120 HD2 0.13 -0.02 0.01 -0.04 7.28 7.36 3kweA1 PHE 120 HE2 0.16 0.00 0.03 -0.04 7.38 7.52 3kweA1 PHE 120 HZ 0.18 0.07 0.03 -0.04 7.32 7.55 3kweA1 ARG 121 H 0.17 0.53 0.13 -0.55 8.46 8.73 3kweA1 ARG 121 HA 0.03 0.21 0.14 -0.75 4.34 3.97 3kweA1 ARG 121 HB2 0.07 -0.08 -0.28 -0.04 1.90 1.58 3kweA1 ARG 121 HB3 -0.13 -0.04 0.13 -0.04 1.80 1.71 3kweA1 ARG 121 HG2 -0.14 0.04 0.12 -0.04 1.67 1.65 3kweA1 ARG 121 HG3 -0.07 0.03 0.05 -0.04 1.67 1.65 3kweA1 ARG 121 HD2 -0.86 -0.02 0.03 -0.04 3.22 2.32 3kweA1 ARG 121 HD3 -0.23 -0.01 0.02 -0.04 3.22 2.96 3kweA1 SER 122 H 0.06 0.29 -0.19 -0.55 8.46 8.07 3kweA1 SER 122 HA 0.03 0.29 0.91 -0.75 4.49 4.96 3kweA1 SER 122 HB2 0.01 0.10 -0.06 -0.04 3.95 3.96 3kweA1 SER 122 HB3 0.02 -0.00 -0.04 -0.04 3.93 3.86 3kweA1 THR 123 H 0.03 0.64 0.38 -0.55 8.28 8.78 3kweA1 THR 123 HA 0.04 0.29 1.08 -0.75 4.39 5.05 3kweA1 THR 123 HB 0.04 0.00 0.20 -0.04 4.32 4.52 3kweA1 THR 123 HG23 0.07 -0.03 -0.18 -0.04 1.22 1.05 3kweA1 VAL 124 H 0.07 0.64 0.38 -0.55 8.24 8.78 3kweA1 VAL 124 HA 0.08 0.28 0.87 -0.75 4.13 4.60 3kweA1 VAL 124 HB 0.06 -0.06 0.16 -0.04 2.12 2.23 3kweA1 VAL 124 HG13 0.07 -0.01 -0.18 -0.04 0.97 0.80 3kweA1 VAL 124 HG23 0.03 -0.00 -0.19 -0.04 0.95 0.74 3kweA1 PHE 125 H 0.15 0.64 0.26 -0.55 8.34 8.84 3kweA1 PHE 125 HA 0.08 0.39 0.93 -0.75 4.62 5.27 3kweA1 PHE 125 HB2 0.05 -0.01 -0.11 -0.04 3.15 3.05 3kweA1 PHE 125 HB3 0.02 -0.02 0.04 -0.04 3.06 3.06 3kweA1 PHE 125 HD2 0.07 0.12 -0.07 -0.04 7.28 7.36 3kweA1 PHE 125 HE2 0.04 0.04 -0.03 -0.04 7.38 7.39 3kweA1 PHE 125 HZ -0.02 -0.04 -0.01 -0.04 7.32 7.21 3kweA1 ASN 126 H -0.02 0.46 0.19 -0.55 8.53 8.61 3kweA1 ASN 126 HA -0.17 0.18 0.49 -0.75 4.76 4.51 3kweA1 ASN 126 HB2 -1.14 0.01 0.02 -0.04 2.88 1.73 3kweA1 ASN 126 HB3 -0.60 -0.04 0.22 -0.04 2.79 2.33 3kweA1 ASN 126 HD21 -0.13 -0.02 0.07 -0.04 7.03 6.91 3kweA1 ASN 126 HD22 -0.23 -0.02 0.13 -0.04 7.74 7.58 3kweA1 ALA 127 H 0.00 0.40 0.15 -0.55 8.40 8.40 3kweA1 ALA 127 HA -0.02 0.21 0.83 -0.75 4.34 4.61 3kweA1 ALA 127 HB3 0.01 -0.01 -0.27 -0.04 1.41 1.10 3kweA1 ARG 128 H 0.02 0.56 0.38 -0.55 8.46 8.86 3kweA1 ARG 128 HA 0.15 0.18 0.99 -0.75 4.34 4.91 3kweA1 ARG 128 HB2 -0.01 0.00 -0.02 -0.04 1.90 1.83 3kweA1 ARG 128 HB3 -0.01 0.00 0.16 -0.04 1.80 1.91 3kweA1 ARG 128 HG2 -0.01 0.03 -0.33 -0.04 1.67 1.32 3kweA1 ARG 128 HG3 -0.00 0.00 -0.12 -0.04 1.67 1.51 3kweA1 ARG 128 HD2 -0.13 0.00 -0.07 -0.04 3.22 2.98 3kweA1 ARG 128 HD3 -0.27 0.00 -0.10 -0.04 3.22 2.80 3kweA1 VAL 129 H 0.20 0.76 0.30 -0.55 8.24 8.95 3kweA1 VAL 129 HA 0.07 0.16 0.92 -0.75 4.13 4.52 3kweA1 VAL 129 HB 0.09 -0.09 0.22 -0.04 2.12 2.30 3kweA1 VAL 129 HG13 0.06 0.04 -0.10 -0.04 0.97 0.93 3kweA1 VAL 129 HG23 0.06 0.00 -0.18 -0.04 0.95 0.79 3kweA1 GLY 130 H 0.07 0.69 0.02 -0.55 8.43 8.66 3kweA1 GLY 130 HA2 0.13 -0.06 0.33 -0.51 4.01 3.89 3kweA1 GLY 130 HA3 0.06 0.11 0.11 -0.51 4.01 3.78 3kweA1 ALA 131 H 0.12 0.07 0.17 -0.55 8.40 8.21 3kweA1 ALA 131 HA 0.10 0.04 0.22 -0.75 4.34 3.95 3kweA1 ALA 131 HB3 0.09 0.00 0.12 -0.04 1.41 1.58 3kweA1 GLY 132 H 0.08 0.42 0.05 -0.55 8.43 8.43 3kweA1 GLY 132 HA2 0.07 0.13 0.20 -0.51 4.01 3.89 3kweA1 GLY 132 HA3 0.05 0.00 0.29 -0.51 4.01 3.85 3kweA1 CYS 133 H 0.08 0.23 -0.26 -0.55 8.50 8.01 3kweA1 CYS 133 HA 0.08 0.15 0.67 -0.75 4.58 4.73 3kweA1 CYS 133 HB2 0.07 -0.06 -0.01 -0.04 2.97 2.94 3kweA1 CYS 133 HB3 0.07 0.04 -0.08 -0.04 2.97 2.96 3kweA1 VAL 134 H 0.13 0.58 0.24 -0.55 8.24 8.64 3kweA1 VAL 134 HA 0.25 0.13 0.95 -0.75 4.13 4.70 3kweA1 VAL 134 HB 0.30 -0.08 0.14 -0.04 2.12 2.43 3kweA1 VAL 134 HG13 0.20 -0.01 -0.13 -0.04 0.97 0.99 3kweA1 VAL 134 HG23 0.11 0.02 -0.21 -0.04 0.95 0.83 3kweA1 VAL 135 H 0.19 0.82 0.25 -0.55 8.24 8.95 3kweA1 VAL 135 HA -0.05 0.05 0.87 -0.75 4.13 4.25 3kweA1 VAL 135 HB 0.02 0.04 0.30 -0.04 2.12 2.43 3kweA1 VAL 135 HG13 -0.01 0.04 -0.14 -0.04 0.97 0.82 3kweA1 VAL 135 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 3kweA1 MET 136 H -0.12 0.56 0.15 -0.55 8.47 8.51 3kweA1 MET 136 HA 0.18 0.07 0.40 -0.75 4.52 4.41 3kweA1 MET 136 HB2 -0.16 0.00 0.11 -0.04 2.15 2.06 3kweA1 MET 136 HB3 -0.08 0.00 0.21 -0.04 2.03 2.11 3kweA1 MET 136 HG2 -0.33 0.00 -0.13 -0.04 2.63 2.13 3kweA1 MET 136 HG3 -0.21 0.00 -0.00 -0.04 2.56 2.31 3kweA1 MET 136 HE3 -0.98 -0.01 -0.00 -0.04 2.10 1.06 3kweA1 MET 137 H 0.01 0.06 0.14 -0.55 8.47 8.13 3kweA1 MET 137 HA 0.14 0.24 0.33 -0.75 4.52 4.48 3kweA1 MET 137 HB2 0.03 -0.07 0.11 -0.04 2.15 2.17 3kweA1 MET 137 HB3 0.16 0.11 -0.02 -0.04 2.03 2.24 3kweA1 MET 137 HG2 0.13 0.04 0.03 -0.04 2.63 2.79 3kweA1 MET 137 HG3 0.14 -0.06 0.07 -0.04 2.56 2.67 3kweA1 MET 137 HE3 -0.22 0.02 0.01 -0.04 2.10 1.86 3kweA1 HIS 138 H 0.28 0.71 0.07 -0.55 8.41 8.93 3kweA1 HIS 138 HA 0.05 0.26 0.26 -0.75 4.63 4.45 3kweA1 HIS 138 HB2 0.03 0.02 -0.11 -0.04 3.26 3.16 3kweA1 HIS 138 HB3 0.03 0.01 0.20 -0.04 3.20 3.40 3kweA1 HIS 138 HD2 0.12 0.11 -0.05 -0.04 6.97 7.11 3kweA1 HIS 138 HE1 0.04 -0.03 -0.02 -0.04 7.75 7.70 3kweA1 VAL 139 H 0.07 0.12 -0.30 -0.55 8.24 7.58 3kweA1 VAL 139 HA 0.03 0.33 0.73 -0.75 4.13 4.47 3kweA1 VAL 139 HB 0.02 -0.03 -0.15 -0.04 2.12 1.92 3kweA1 VAL 139 HG13 -0.00 0.00 -0.30 -0.04 0.97 0.63 3kweA1 VAL 139 HG23 -0.02 -0.03 -0.40 -0.04 0.95 0.47 3kweA1 LEU 140 H 0.02 0.57 0.32 -0.55 8.37 8.74 3kweA1 LEU 140 HA 0.04 0.14 0.95 -0.75 4.35 4.73 3kweA1 LEU 140 HB2 0.03 0.04 0.01 -0.04 1.64 1.68 3kweA1 LEU 140 HB3 0.03 -0.09 0.17 -0.04 1.64 1.71 3kweA1 LEU 140 HG 0.05 0.03 -0.41 -0.04 1.64 1.26 3kweA1 LEU 140 HD13 0.07 0.01 -0.09 -0.04 0.93 0.88 3kweA1 LEU 140 HD23 0.04 -0.02 -0.11 -0.04 0.89 0.76 3kweA1 ILE 141 H 0.05 0.72 0.23 -0.55 8.25 8.69 3kweA1 ILE 141 HA 0.03 0.18 0.86 -0.75 4.18 4.49 3kweA1 ILE 141 HB 0.04 0.07 0.23 -0.04 1.89 2.18 3kweA1 ILE 141 HG12 0.01 0.00 -0.05 -0.04 1.49 1.41 3kweA1 ILE 141 HG13 0.02 -0.04 -0.47 -0.04 1.21 0.68 3kweA1 ILE 141 HG23 0.03 -0.03 -0.21 -0.04 0.93 0.68 3kweA1 ILE 141 HD13 0.02 -0.01 -0.12 -0.04 0.88 0.72 3kweA1 GLN 142 H 0.02 0.65 0.22 -0.55 8.47 8.82 3kweA1 GLN 142 HA 0.01 0.40 0.88 -0.75 4.36 4.89 3kweA1 GLN 142 HB2 0.12 0.00 -0.30 -0.04 2.15 1.93 3kweA1 GLN 142 HB3 0.05 -0.02 0.02 -0.04 2.02 2.03 3kweA1 GLN 142 HG2 0.02 0.00 -0.14 -0.04 2.40 2.24 3kweA1 GLN 142 HG3 0.03 0.00 0.01 -0.04 2.39 2.39 3kweA1 GLN 142 HE21 0.13 -0.03 -0.05 -0.04 6.97 6.97 3kweA1 GLN 142 HE22 0.10 0.00 -0.05 -0.04 7.69 7.70 3kweA1 ASP 143 H -0.12 0.53 0.24 -0.55 8.40 8.50 3kweA1 ASP 143 HA -0.11 0.19 0.49 -0.75 4.63 4.45 3kweA1 ASP 143 HB2 -0.03 0.25 0.01 -0.04 2.71 2.90 3kweA1 ASP 143 HB3 -0.05 -0.10 0.27 -0.04 2.70 2.78 3kweA1 VAL 144 H -0.03 0.20 -0.06 -0.55 8.24 7.80 3kweA1 VAL 144 HA -0.02 0.11 0.80 -0.75 4.13 4.28 3kweA1 VAL 144 HB -0.00 0.02 -0.13 -0.04 2.12 1.97 3kweA1 VAL 144 HG13 -0.01 0.05 -0.64 -0.04 0.97 0.33 3kweA1 VAL 144 HG23 0.00 -0.01 -0.36 -0.04 0.95 0.54 3kweA1 GLU 145 H -0.01 0.18 0.13 -0.55 8.60 8.36 3kweA1 GLU 145 HA 0.00 0.20 0.93 -0.75 4.29 4.67 3kweA1 GLU 145 HB2 -0.02 0.00 0.11 -0.04 2.09 2.15 3kweA1 GLU 145 HB3 -0.02 0.00 -0.04 -0.04 1.99 1.89 3kweA1 GLU 145 HG2 -0.02 0.01 -0.05 -0.04 2.34 2.23 3kweA1 GLU 145 HG3 -0.03 -0.04 -0.15 -0.04 2.34 2.08 3kweA1 ILE 146 H 0.02 0.71 0.29 -0.55 8.25 8.73 3kweA1 ILE 146 HA 0.01 0.17 0.86 -0.75 4.18 4.47 3kweA1 ILE 146 HB 0.04 -0.18 0.19 -0.04 1.89 1.90 3kweA1 ILE 146 HG12 0.01 0.03 -0.11 -0.04 1.49 1.38 3kweA1 ILE 146 HG13 0.02 -0.07 -0.17 -0.04 1.21 0.95 3kweA1 ILE 146 HG23 0.03 0.08 -0.10 -0.04 0.93 0.90 3kweA1 ILE 146 HD13 0.02 -0.01 -0.09 -0.04 0.88 0.75 3kweA1 PRO 147 HA 0.01 0.03 0.38 -0.51 4.44 4.35 3kweA1 PRO 147 HB2 0.01 0.00 0.02 -0.04 2.28 2.27 3kweA1 PRO 147 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 3kweA1 PRO 147 HG2 0.01 0.00 0.02 -0.04 2.03 2.03 3kweA1 PRO 147 HG3 0.00 0.01 0.03 -0.04 2.03 2.03 3kweA1 PRO 147 HD2 0.01 0.00 0.21 -0.04 3.68 3.86 3kweA1 PRO 147 HD3 0.00 0.19 -0.00 -0.04 3.65 3.80 3kweA1 PRO 148 HA 0.05 0.04 0.25 -0.51 4.44 4.27 3kweA1 PRO 148 HB2 0.03 0.01 -0.03 -0.04 2.28 2.25 3kweA1 PRO 148 HB3 0.04 0.07 0.09 -0.04 2.02 2.18 3kweA1 PRO 148 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 3kweA1 PRO 148 HG3 0.03 -0.14 0.14 -0.04 2.03 2.02 3kweA1 PRO 148 HD2 0.01 0.11 0.17 -0.04 3.68 3.94 3kweA1 PRO 148 HD3 0.01 0.09 0.19 -0.04 3.65 3.90 3kweA1 GLY 149 H 0.05 0.31 -0.10 -0.55 8.43 8.15 3kweA1 GLY 149 HA2 0.05 0.16 0.16 -0.51 4.01 3.87 3kweA1 GLY 149 HA3 0.03 -0.01 0.18 -0.51 4.01 3.70 3kweA1 LYS 150 H 0.06 0.14 -0.16 -0.55 8.42 7.90 3kweA1 LYS 150 HA 0.07 0.19 0.98 -0.75 4.32 4.81 3kweA1 LYS 150 HB2 0.04 -0.08 -0.09 -0.04 1.87 1.71 3kweA1 LYS 150 HB3 0.05 0.07 -0.07 -0.04 1.79 1.80 3kweA1 LYS 150 HG2 0.03 0.15 -0.40 -0.04 1.46 1.19 3kweA1 LYS 150 HG3 0.03 0.02 -0.10 -0.04 1.46 1.36 3kweA1 LYS 150 HD2 0.04 0.17 -0.37 -0.04 1.69 1.48 3kweA1 LYS 150 HD3 0.04 -0.05 -0.32 -0.04 1.68 1.30 3kweA1 LYS 150 HE2 0.02 0.04 -0.17 -0.04 2.99 2.84 3kweA1 LYS 150 HE3 0.02 0.02 -0.09 -0.04 2.99 2.90 3kweA1 TYR 151 H 0.16 0.80 0.19 -0.55 8.29 8.89 3kweA1 TYR 151 HA 0.02 0.21 0.89 -0.75 4.56 4.92 3kweA1 TYR 151 HB2 -0.01 -0.13 -0.12 -0.04 3.06 2.76 3kweA1 TYR 151 HB3 -0.01 0.09 -0.06 -0.04 2.98 2.96 3kweA1 TYR 151 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 3kweA1 TYR 151 HE2 -0.10 -0.02 -0.06 -0.04 6.85 6.63 3kweA1 VAL 152 H -0.38 0.62 0.32 -0.55 8.24 8.26 3kweA1 VAL 152 HA -0.18 0.25 0.97 -0.75 4.13 4.41 3kweA1 VAL 152 HB -0.12 -0.17 0.19 -0.04 2.12 1.98 3kweA1 VAL 152 HG13 -0.07 0.04 -0.10 -0.04 0.97 0.80 3kweA1 VAL 152 HG23 -0.03 0.02 -0.22 -0.04 0.95 0.68 3kweA1 PRO 153 HA -0.37 -0.02 0.49 -0.51 4.44 4.03 3kweA1 PRO 153 HB2 -0.05 0.10 -0.05 -0.04 2.28 2.24 3kweA1 PRO 153 HB3 0.01 -0.01 0.09 -0.04 2.02 2.07 3kweA1 PRO 153 HG2 0.02 0.06 0.05 -0.04 2.03 2.12 3kweA1 PRO 153 HG3 0.13 0.01 0.03 -0.04 2.03 2.16 3kweA1 PRO 153 HD2 -0.09 0.10 0.18 -0.04 3.68 3.83 3kweA1 PRO 153 HD3 -0.14 0.32 0.03 -0.04 3.65 3.81 3kweA1 SER 154 H -0.10 0.04 0.18 -0.55 8.46 8.05 3kweA1 SER 154 HA -0.03 0.12 0.29 -0.75 4.49 4.11 3kweA1 SER 154 HB2 -0.05 -0.03 0.13 -0.04 3.95 3.96 3kweA1 SER 154 HB3 -0.04 0.14 0.04 -0.04 3.93 4.03 3kweA1 GLY 155 H 0.04 0.47 0.02 -0.55 8.43 8.42 3kweA1 GLY 155 HA2 0.07 0.18 0.41 -0.51 4.01 4.16 3kweA1 GLY 155 HA3 0.02 -0.01 0.49 -0.51 4.01 4.01 3kweA1 MET 156 H -0.01 0.31 -0.31 -0.55 8.47 7.90 3kweA1 MET 156 HA 0.00 0.02 0.38 -0.75 4.52 4.18 3kweA1 MET 156 HB2 -0.03 0.01 -0.00 -0.04 2.15 2.09 3kweA1 MET 156 HB3 -0.01 -0.05 -0.11 -0.04 2.03 1.82 3kweA1 MET 156 HG2 -0.01 -0.03 -0.08 -0.04 2.63 2.47 3kweA1 MET 156 HG3 -0.05 0.21 -0.07 -0.04 2.56 2.60 3kweA1 MET 156 HE3 -0.00 -0.01 -0.03 -0.04 2.10 2.02 3kweA1 VAL 157 H 0.01 0.16 0.14 -0.55 8.24 8.00 3kweA1 VAL 157 HA 0.02 0.11 0.90 -0.75 4.13 4.40 3kweA1 VAL 157 HB 0.01 -0.05 0.22 -0.04 2.12 2.26 3kweA1 VAL 157 HG13 0.02 -0.02 -0.07 -0.04 0.97 0.86 3kweA1 VAL 157 HG23 0.02 0.06 -0.08 -0.04 0.95 0.91 3kweA1 ILE 158 H 0.02 0.94 0.22 -0.55 8.25 8.88 3kweA1 ILE 158 HA 0.01 0.01 0.77 -0.75 4.18 4.21 3kweA1 ILE 158 HB 0.01 0.08 0.28 -0.04 1.89 2.22 3kweA1 ILE 158 HG12 0.00 0.00 -0.17 -0.04 1.49 1.28 3kweA1 ILE 158 HG13 -0.00 0.00 -0.22 -0.04 1.21 0.95 3kweA1 ILE 158 HG23 0.01 0.00 -0.14 -0.04 0.93 0.75 3kweA1 ILE 158 HD13 -0.01 0.01 -0.09 -0.04 0.88 0.75 3kweA1 THR 159 H 0.01 0.06 0.22 -0.55 8.28 8.02 3kweA1 THR 159 HA 0.01 0.43 0.99 -0.75 4.39 5.07 3kweA1 THR 159 HB 0.02 0.01 0.10 -0.04 4.32 4.41 3kweA1 THR 159 HG23 0.03 -0.00 -0.29 -0.04 1.22 0.91 3kweA1 THR 160 H 0.00 0.04 0.19 -0.55 8.28 7.96 3kweA1 THR 160 HA -0.00 0.35 1.00 -0.75 4.39 4.98 3kweA1 THR 160 HB -0.00 -0.04 0.15 -0.04 4.32 4.39 3kweA1 THR 160 HG23 0.00 0.04 -0.10 -0.04 1.22 1.12 3kweA1 GLN 161 H -0.01 0.25 0.21 -0.55 8.47 8.38 3kweA1 GLN 161 HA -0.00 0.11 0.41 -0.75 4.36 4.13 3kweA1 GLN 161 HB2 -0.01 0.09 0.21 -0.04 2.15 2.40 3kweA1 GLN 161 HB3 -0.01 -0.01 0.13 -0.04 2.02 2.09 3kweA1 GLN 161 HG2 -0.01 0.02 0.06 -0.04 2.40 2.43 3kweA1 GLN 161 HG3 -0.01 0.01 -0.00 -0.04 2.39 2.35 3kweA1 GLN 161 HE21 -0.00 0.68 0.21 -0.04 6.97 7.82 3kweA1 GLN 161 HE22 -0.00 -0.05 0.08 -0.04 7.69 7.67 3kweA1 GLN 162 H -0.00 0.06 -0.12 -0.55 8.47 7.87 3kweA1 GLN 162 HA -0.00 0.12 0.44 -0.75 4.36 4.17 3kweA1 GLN 162 HB2 0.00 -0.05 0.06 -0.04 2.15 2.11 3kweA1 GLN 162 HB3 0.00 0.07 0.00 -0.04 2.02 2.06 3kweA1 GLN 162 HG2 -0.00 0.05 0.03 -0.04 2.40 2.44 3kweA1 GLN 162 HG3 -0.00 0.03 0.04 -0.04 2.39 2.42 3kweA1 GLN 162 HE21 -0.00 0.02 0.04 -0.04 6.97 6.99 3kweA1 GLN 162 HE22 -0.00 0.03 0.03 -0.04 7.69 7.71 3kweA1 GLN 163 H 0.00 0.07 -0.25 -0.55 8.47 7.74 3kweA1 GLN 163 HA 0.00 0.09 0.47 -0.75 4.36 4.18 3kweA1 GLN 163 HB2 0.00 0.00 0.18 -0.04 2.15 2.29 3kweA1 GLN 163 HB3 0.00 0.00 0.01 -0.04 2.02 2.00 3kweA1 GLN 163 HG2 0.00 0.00 0.06 -0.04 2.40 2.42 3kweA1 GLN 163 HG3 0.00 -0.10 0.05 -0.04 2.39 2.31 3kweA1 GLN 163 HE21 0.01 0.05 0.09 -0.04 6.97 7.08 3kweA1 GLN 163 HE22 0.01 0.01 0.06 -0.04 7.69 7.72 3kweA1 ALA 164 H 0.00 0.32 -0.08 -0.55 8.40 8.10 3kweA1 ALA 164 HA 0.01 0.03 0.40 -0.75 4.34 4.02 3kweA1 ALA 164 HB3 0.00 0.02 0.05 -0.04 1.41 1.45 3kweA1 ASP 165 H 0.00 0.42 -0.27 -0.55 8.40 8.01 3kweA1 ASP 165 HA 0.01 0.09 0.43 -0.75 4.63 4.40 3kweA1 ASP 165 HB2 0.00 0.05 0.13 -0.04 2.71 2.85 3kweA1 ASP 165 HB3 0.00 -0.06 0.12 -0.04 2.70 2.72 3kweA1 ARG 166 H 0.01 0.35 -0.50 -0.55 8.46 7.76 3kweA1 ARG 166 HA 0.01 0.08 0.74 -0.75 4.34 4.41 3kweA1 ARG 166 HB2 0.01 0.00 0.09 -0.04 1.90 1.96 3kweA1 ARG 166 HB3 0.01 0.00 0.12 -0.04 1.80 1.89 3kweA1 ARG 166 HG2 0.00 0.21 0.04 -0.04 1.67 1.89 3kweA1 ARG 166 HG3 0.01 -0.11 0.02 -0.04 1.67 1.54 3kweA1 ARG 166 HD2 0.01 0.06 0.01 -0.04 3.22 3.25 3kweA1 ARG 166 HD3 0.00 0.00 -0.01 -0.04 3.22 3.17 3kweA1 LEU 167 H 0.01 0.34 -0.19 -0.55 8.37 7.99 3kweA1 LEU 167 HA 0.03 -0.00 0.41 -0.75 4.35 4.03 3kweA1 LEU 167 HB2 0.02 0.06 0.13 -0.04 1.64 1.81 3kweA1 LEU 167 HB3 0.03 0.12 0.08 -0.04 1.64 1.83 3kweA1 LEU 167 HG 0.01 0.07 0.13 -0.04 1.64 1.80 3kweA1 LEU 167 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.87 3kweA1 LEU 167 HD23 -0.01 -0.00 0.06 -0.04 0.89 0.90 3kweA1 PRO 168 HA 0.03 0.09 0.63 -0.51 4.44 4.68 3kweA1 PRO 168 HB2 0.05 0.07 0.06 -0.04 2.28 2.42 3kweA1 PRO 168 HB3 0.04 -0.01 0.16 -0.04 2.02 2.17 3kweA1 PRO 168 HG2 0.24 -0.03 0.07 -0.04 2.03 2.27 3kweA1 PRO 168 HG3 0.14 -0.04 0.10 -0.04 2.03 2.19 3kweA1 PRO 168 HD2 0.08 0.30 0.35 -0.04 3.68 4.37 3kweA1 PRO 168 HD3 0.06 0.11 0.27 -0.04 3.65 4.05 3kweA1 ASN 169 H 0.02 0.05 0.18 -0.55 8.53 8.24 3kweA1 ASN 169 HA 0.04 0.27 0.78 -0.75 4.76 5.10 3kweA1 ASN 169 HB2 0.00 -0.12 0.09 -0.04 2.88 2.81 3kweA1 ASN 169 HB3 0.01 0.11 0.08 -0.04 2.79 2.94 3kweA1 ASN 169 HD21 0.01 -0.00 0.03 -0.04 7.03 7.02 3kweA1 ASN 169 HD22 0.00 -0.07 0.05 -0.04 7.74 7.68 3kweA1 VAL 170 H 0.04 0.72 0.22 -0.55 8.24 8.68 3kweA1 VAL 170 HA -0.00 -0.07 0.46 -0.75 4.13 3.76 3kweA1 VAL 170 HB 0.02 0.05 0.07 -0.04 2.12 2.22 3kweA1 VAL 170 HG13 -0.01 -0.04 -0.16 -0.04 0.97 0.72 3kweA1 VAL 170 HG23 0.11 0.05 -0.32 -0.04 0.95 0.75 3kweA1 GLU 171 H -0.16 0.05 0.23 -0.55 8.60 8.17 3kweA1 GLU 171 HA -0.07 0.26 0.81 -0.75 4.29 4.54 3kweA1 GLU 171 HB2 -0.16 -0.10 0.11 -0.04 2.09 1.89 3kweA1 GLU 171 HB3 -0.09 -0.10 0.17 -0.04 1.99 1.93 3kweA1 GLU 171 HG2 -0.10 0.26 -0.06 -0.04 2.34 2.39 3kweA1 GLU 171 HG3 -0.10 -0.01 0.04 -0.04 2.34 2.23 3kweA1 GLU 172 H -0.09 0.23 0.16 -0.55 8.60 8.35 3kweA1 GLU 172 HA -0.24 0.12 0.32 -0.75 4.29 3.74 3kweA1 GLU 172 HB2 -0.07 0.05 0.16 -0.04 2.09 2.19 3kweA1 GLU 172 HB3 -0.05 0.01 0.07 -0.04 1.99 1.97 3kweA1 GLU 172 HG2 0.05 0.04 0.01 -0.04 2.34 2.40 3kweA1 GLU 172 HG3 -0.65 -0.02 0.00 -0.04 2.34 1.63 3kweA1 SER 173 H -0.08 0.10 -0.19 -0.55 8.46 7.74 3kweA1 SER 173 HA 0.12 0.10 0.41 -0.75 4.49 4.36 3kweA1 SER 173 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 3kweA1 SER 173 HB3 -0.00 0.03 0.08 -0.04 3.93 3.99 3kweA1 ASP 174 H -0.16 0.21 -0.29 -0.55 8.40 7.62 3kweA1 ASP 174 HA -0.08 0.08 0.52 -0.75 4.63 4.40 3kweA1 ASP 174 HB2 -0.12 0.12 0.14 -0.04 2.71 2.81 3kweA1 ASP 174 HB3 -0.02 0.05 0.04 -0.04 2.70 2.74 3kweA1 ILE 175 H -0.12 0.38 -0.07 -0.55 8.25 7.89 3kweA1 ILE 175 HA -0.04 0.09 0.46 -0.75 4.18 3.94 3kweA1 ILE 175 HB -0.26 0.07 0.12 -0.04 1.89 1.79 3kweA1 ILE 175 HG12 -0.03 0.06 -0.02 -0.04 1.49 1.46 3kweA1 ILE 175 HG13 -0.08 0.03 -0.06 -0.04 1.21 1.05 3kweA1 ILE 175 HG23 -0.06 0.00 -0.13 -0.04 0.93 0.70 3kweA1 ILE 175 HD13 -0.06 -0.00 -0.07 -0.04 0.88 0.71 3kweA1 HIS 176 H -0.19 0.52 -0.12 -0.55 8.41 8.08 3kweA1 HIS 176 HA -0.00 0.04 0.40 -0.75 4.63 4.31 3kweA1 HIS 176 HB2 0.01 0.04 0.14 -0.04 3.26 3.41 3kweA1 HIS 176 HB3 0.01 -0.01 -0.01 -0.04 3.20 3.15 3kweA1 HIS 176 HD2 -0.01 -0.10 -0.18 -0.04 6.97 6.64 3kweA1 HIS 176 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 3kweA1 PHE 177 H 0.17 0.46 -0.22 -0.55 8.34 8.19 3kweA1 PHE 177 HA -0.03 0.02 0.43 -0.75 4.62 4.29 3kweA1 PHE 177 HB2 -0.06 0.01 0.14 -0.04 3.15 3.20 3kweA1 PHE 177 HB3 -0.09 0.11 0.20 -0.04 3.06 3.23 3kweA1 PHE 177 HD2 -0.20 0.03 -0.11 -0.04 7.28 6.96 3kweA1 PHE 177 HE2 -0.10 -0.01 -0.06 -0.04 7.38 7.17 3kweA1 PHE 177 HZ -0.06 -0.02 -0.03 -0.04 7.32 7.17 3kweA1 ALA 178 H 0.01 0.56 -0.11 -0.55 8.40 8.32 3kweA1 ALA 178 HA -0.90 -0.02 0.38 -0.75 4.34 3.05 3kweA1 ALA 178 HB3 -0.28 0.02 0.10 -0.04 1.41 1.21 3kweA1 GLN 179 H -0.06 0.64 -0.17 -0.55 8.47 8.33 3kweA1 GLN 179 HA -0.04 -0.01 0.44 -0.75 4.36 3.99 3kweA1 GLN 179 HB2 0.04 0.09 0.17 -0.04 2.15 2.41 3kweA1 GLN 179 HB3 0.00 -0.04 -0.03 -0.04 2.02 1.91 3kweA1 GLN 179 HG2 0.00 0.07 0.03 -0.04 2.40 2.46 3kweA1 GLN 179 HG3 0.04 -0.07 -0.03 -0.04 2.39 2.29 3kweA1 GLN 179 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.91 3kweA1 GLN 179 HE22 0.01 0.02 -0.02 -0.04 7.69 7.66 3kweA1 HIS 180 H -0.04 0.47 -0.26 -0.55 8.41 8.02 3kweA1 HIS 180 HA -0.10 0.01 0.39 -0.75 4.63 4.18 3kweA1 HIS 180 HB2 -0.11 0.06 0.13 -0.04 3.26 3.30 3kweA1 HIS 180 HB3 -0.29 0.06 0.08 -0.04 3.20 3.01 3kweA1 HIS 180 HD2 -0.06 -0.03 0.00 -0.04 6.97 6.84 3kweA1 HIS 180 HE1 -0.03 -0.03 0.00 -0.04 7.75 7.65 3kweA1 VAL 181 H -0.29 0.35 -0.24 -0.55 8.24 7.51 3kweA1 VAL 181 HA -0.05 0.04 0.63 -0.75 4.13 4.00 3kweA1 VAL 181 HB -0.19 0.10 0.13 -0.04 2.12 2.12 3kweA1 VAL 181 HG13 0.16 -0.03 -0.10 -0.04 0.97 0.96 3kweA1 VAL 181 HG23 -0.63 0.02 -0.00 -0.04 0.95 0.29 3kweA1 VAL 182 H -0.05 0.46 -0.13 -0.55 8.24 7.97 3kweA1 VAL 182 HA 0.06 0.04 0.12 -0.75 4.13 3.59 3kweA1 VAL 182 HB 0.05 -0.04 0.02 -0.04 2.12 2.11 3kweA1 VAL 182 HG13 0.23 0.03 -0.01 -0.04 0.97 1.17 3kweA1 VAL 182 HG23 -0.00 0.04 0.08 -0.04 0.95 1.02