============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. PHE 7 1.000 13.718 -75.782 5.278 -99.200 -91.000 PHE 11 1.000 15.292 -68.498 8.880 -99.200 -91.000 HIS 37 0.900 23.951 -87.163 8.430 -99.200 -91.000 PHE 45 1.000 30.983 -76.964 7.059 -99.200 -91.000 PHE 67 1.000 12.041 -69.181 4.358 -99.200 -91.000 PHE 70 1.000 19.336 -71.699 7.016 -99.200 -91.000 TYR 72 0.840 20.182 -69.564 -4.320 -99.200 -91.000 TRP 74 1.040 19.232 -77.276 4.208 -99.200 -91.000 TRP6 74 1.020 21.079 -77.999 5.493 -99.200 -91.000 TRP 80 1.040 26.386 -77.735 -4.342 -99.200 -91.000 TRP6 80 1.020 26.688 -75.633 -3.297 -99.200 -91.000 TYR 84 0.840 32.090 -85.143 0.253 -99.200 -91.000 PHE 87 1.000 29.065 -87.405 -9.632 -99.200 -91.000 PHE 104 1.000 33.915 -78.601 -8.144 -99.200 -91.000 PHE 109 1.000 29.624 -74.491 -10.465 -99.200 -91.000 HIS 110 0.900 30.435 -78.861 -18.503 -99.200 -91.000 HIS 114 0.900 44.576 -75.954 -19.092 -99.200 -91.000 TYR 116 0.840 37.387 -79.827 -13.095 -99.200 -91.000 TYR 123 0.840 38.676 -73.888 -2.236 -99.200 -91.000 PHE 132 1.000 29.839 -82.083 3.450 -99.200 -91.000 PHE 135 1.000 31.624 -81.385 -2.742 -99.200 -91.000 PHE 146 1.000 27.953 -70.638 -13.995 -99.200 -91.000 PHE 149 1.000 30.771 -64.058 -17.097 -99.200 -91.000 TRP 167 1.040 38.613 -56.663 -9.896 -99.200 -91.000 TRP6 167 1.020 38.118 -58.781 -10.804 -99.200 -91.000 TYR 173 0.840 30.558 -59.693 -0.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df0B1 SER 97 HA 0.02 0.01 0.20 -0.75 4.49 3.97 3df0B1 SER 97 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 3df0B1 SER 97 HB3 0.01 0.04 0.06 -0.04 3.93 4.00 3df0B1 GLU 98 H 0.02 0.14 0.16 -0.55 8.60 8.38 3df0B1 GLU 98 HA 0.03 0.21 0.82 -0.75 4.29 4.59 3df0B1 GLU 98 HB2 0.02 0.05 0.01 -0.04 2.09 2.12 3df0B1 GLU 98 HB3 0.02 -0.01 0.12 -0.04 1.99 2.08 3df0B1 GLU 98 HG2 0.03 -0.02 0.03 -0.04 2.34 2.34 3df0B1 GLU 98 HG3 0.02 0.04 -0.00 -0.04 2.34 2.35 3df0B1 GLU 99 H 0.03 0.14 0.15 -0.55 8.60 8.38 3df0B1 GLU 99 HA 0.07 0.13 0.35 -0.75 4.29 4.09 3df0B1 GLU 99 HB2 0.01 0.03 0.00 -0.04 2.09 2.10 3df0B1 GLU 99 HB3 0.05 0.07 0.04 -0.04 1.99 2.10 3df0B1 GLU 99 HG2 0.02 0.08 0.02 -0.04 2.34 2.42 3df0B1 GLU 99 HG3 0.03 0.01 0.03 -0.04 2.34 2.37 3df0B1 GLU 100 H 0.06 0.12 -0.33 -0.55 8.60 7.91 3df0B1 GLU 100 HA 0.21 0.09 0.42 -0.75 4.29 4.27 3df0B1 GLU 100 HB2 0.08 0.06 -0.07 -0.04 2.09 2.11 3df0B1 GLU 100 HB3 0.15 0.01 -0.08 -0.04 1.99 2.03 3df0B1 GLU 100 HG2 0.07 -0.01 -0.03 -0.04 2.34 2.33 3df0B1 GLU 100 HG3 0.05 0.09 -0.02 -0.04 2.34 2.42 3df0B1 ARG 101 H 0.06 0.24 -0.28 -0.55 8.46 7.94 3df0B1 ARG 101 HA 0.01 0.02 0.39 -0.75 4.34 4.01 3df0B1 ARG 101 HB2 0.02 0.08 0.14 -0.04 1.90 2.11 3df0B1 ARG 101 HB3 0.03 0.10 0.09 -0.04 1.80 1.98 3df0B1 ARG 101 HG2 0.01 0.01 -0.01 -0.04 1.67 1.63 3df0B1 ARG 101 HG3 -0.01 -0.05 0.07 -0.04 1.67 1.65 3df0B1 ARG 101 HD2 0.00 0.03 0.05 -0.04 3.22 3.27 3df0B1 ARG 101 HD3 0.01 0.02 0.04 -0.04 3.22 3.25 3df0B1 GLN 102 H 0.09 0.33 -0.26 -0.55 8.47 8.07 3df0B1 GLN 102 HA 0.05 0.09 0.55 -0.75 4.36 4.30 3df0B1 GLN 102 HB2 0.08 0.04 0.08 -0.04 2.15 2.31 3df0B1 GLN 102 HB3 0.08 0.01 0.10 -0.04 2.02 2.18 3df0B1 GLN 102 HG2 0.03 0.01 0.02 -0.04 2.40 2.43 3df0B1 GLN 102 HG3 0.03 -0.02 -0.07 -0.04 2.39 2.29 3df0B1 GLN 102 HE21 0.02 -0.01 -0.02 -0.04 6.97 6.93 3df0B1 GLN 102 HE22 0.02 0.01 -0.01 -0.04 7.69 7.67 3df0B1 PHE 103 H 0.24 0.22 -0.69 -0.55 8.34 7.56 3df0B1 PHE 103 HA 0.08 0.16 0.86 -0.75 4.62 4.98 3df0B1 PHE 103 HB2 0.11 0.22 0.07 -0.04 3.15 3.51 3df0B1 PHE 103 HB3 0.19 -0.04 0.18 -0.04 3.06 3.35 3df0B1 PHE 103 HD2 0.19 0.01 -0.08 -0.04 7.28 7.36 3df0B1 PHE 103 HE2 0.09 -0.01 -0.06 -0.04 7.38 7.36 3df0B1 PHE 103 HZ -0.17 0.00 -0.06 -0.04 7.32 7.05 3df0B1 ARG 104 H 0.24 0.90 0.25 -0.55 8.46 9.29 3df0B1 ARG 104 HA 0.19 -0.03 0.52 -0.75 4.34 4.27 3df0B1 ARG 104 HB2 -0.75 -0.05 0.11 -0.04 1.90 1.17 3df0B1 ARG 104 HB3 -0.13 0.13 0.16 -0.04 1.80 1.92 3df0B1 ARG 104 HG2 -0.16 0.06 -0.11 -0.04 1.67 1.41 3df0B1 ARG 104 HG3 -0.16 -0.07 -0.04 -0.04 1.67 1.36 3df0B1 ARG 104 HD2 -0.28 0.02 -0.01 -0.04 3.22 2.90 3df0B1 ARG 104 HD3 -0.96 -0.07 0.02 -0.04 3.22 2.17 3df0B1 LYS 105 H 0.02 0.37 -0.30 -0.55 8.42 7.96 3df0B1 LYS 105 HA -0.02 0.02 0.28 -0.75 4.32 3.85 3df0B1 LYS 105 HB2 0.01 0.08 0.07 -0.04 1.87 1.99 3df0B1 LYS 105 HB3 -0.01 0.00 -0.05 -0.04 1.79 1.69 3df0B1 LYS 105 HG2 -0.02 -0.04 0.07 -0.04 1.46 1.43 3df0B1 LYS 105 HG3 -0.01 0.01 0.07 -0.04 1.46 1.49 3df0B1 LYS 105 HD2 0.01 0.02 -0.08 -0.04 1.69 1.60 3df0B1 LYS 105 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 3df0B1 LYS 105 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.92 3df0B1 LYS 105 HE3 0.00 -0.02 -0.04 -0.04 2.99 2.89 3df0B1 LEU 106 H -0.05 0.29 -0.75 -0.55 8.37 7.31 3df0B1 LEU 106 HA -0.09 0.08 0.88 -0.75 4.35 4.47 3df0B1 LEU 106 HB2 -0.13 0.11 -0.06 -0.04 1.64 1.52 3df0B1 LEU 106 HB3 -0.13 -0.02 0.08 -0.04 1.64 1.52 3df0B1 LEU 106 HG -0.06 0.00 -0.04 -0.04 1.64 1.50 3df0B1 LEU 106 HD13 -0.06 0.05 0.06 -0.04 0.93 0.94 3df0B1 LEU 106 HD23 -0.03 -0.00 -0.26 -0.04 0.89 0.56 3df0B1 PHE 107 H 0.03 0.28 0.09 -0.55 8.34 8.18 3df0B1 PHE 107 HA -0.32 0.09 0.59 -0.75 4.62 4.23 3df0B1 PHE 107 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 3df0B1 PHE 107 HB3 0.05 0.08 0.22 -0.04 3.06 3.37 3df0B1 PHE 107 HD2 -0.33 0.03 -0.04 -0.04 7.28 6.90 3df0B1 PHE 107 HE2 -0.15 0.00 -0.03 -0.04 7.38 7.17 3df0B1 PHE 107 HZ 0.02 0.05 -0.02 -0.04 7.32 7.34 3df0B1 VAL 108 H -0.06 0.27 -0.23 -0.55 8.24 7.67 3df0B1 VAL 108 HA -0.44 0.07 0.30 -0.75 4.13 3.31 3df0B1 VAL 108 HB -0.10 0.07 -0.01 -0.04 2.12 2.04 3df0B1 VAL 108 HG13 -0.09 0.00 -0.04 -0.04 0.97 0.80 3df0B1 VAL 108 HG23 0.02 0.06 0.03 -0.04 0.95 1.01 3df0B1 GLN 109 H -0.17 0.16 -0.25 -0.55 8.47 7.66 3df0B1 GLN 109 HA -0.13 0.06 0.19 -0.75 4.36 3.73 3df0B1 GLN 109 HB2 -0.11 0.01 0.15 -0.04 2.15 2.16 3df0B1 GLN 109 HB3 -0.12 0.06 0.01 -0.04 2.02 1.92 3df0B1 GLN 109 HG2 -0.09 -0.01 0.14 -0.04 2.40 2.40 3df0B1 GLN 109 HG3 -0.07 -0.00 0.06 -0.04 2.39 2.34 3df0B1 GLN 109 HE21 -0.05 -0.00 0.02 -0.04 6.97 6.89 3df0B1 GLN 109 HE22 -0.05 -0.01 0.03 -0.04 7.69 7.61 3df0B1 LEU 110 H -0.32 0.15 -0.83 -0.55 8.37 6.83 3df0B1 LEU 110 HA -0.17 0.15 0.86 -0.75 4.35 4.44 3df0B1 LEU 110 HB2 -0.20 -0.06 0.07 -0.04 1.64 1.40 3df0B1 LEU 110 HB3 -0.16 0.03 -0.07 -0.04 1.64 1.41 3df0B1 LEU 110 HG -0.26 0.07 -0.11 -0.04 1.64 1.30 3df0B1 LEU 110 HD13 -0.46 0.03 -0.12 -0.04 0.93 0.33 3df0B1 LEU 110 HD23 -0.19 -0.01 -0.06 -0.04 0.89 0.59 3df0B1 ALA 111 H -0.45 0.31 -0.06 -0.55 8.40 7.66 3df0B1 ALA 111 HA -0.44 -0.01 0.33 -0.75 4.34 3.47 3df0B1 ALA 111 HB3 -0.76 0.06 -0.11 -0.04 1.41 0.56 3df0B1 GLY 112 H -0.19 0.07 -0.66 -0.55 8.43 7.11 3df0B1 GLY 112 HA2 -0.10 0.07 0.20 -0.51 4.01 3.66 3df0B1 GLY 112 HA3 -0.10 0.01 0.65 -0.51 4.01 4.06 3df0B1 ASP 113 H -0.06 0.09 0.10 -0.55 8.40 7.98 3df0B1 ASP 113 HA -0.07 0.19 0.62 -0.75 4.63 4.62 3df0B1 ASP 113 HB2 -0.04 0.02 0.19 -0.04 2.71 2.84 3df0B1 ASP 113 HB3 -0.06 0.12 -0.04 -0.04 2.70 2.68 3df0B1 ASP 114 H -0.05 0.19 0.10 -0.55 8.40 8.09 3df0B1 ASP 114 HA -0.01 0.23 0.66 -0.75 4.63 4.75 3df0B1 ASP 114 HB2 -0.00 0.03 0.20 -0.04 2.71 2.89 3df0B1 ASP 114 HB3 -0.01 0.03 0.13 -0.04 2.70 2.80 3df0B1 MET 115 H -0.05 -0.01 -0.37 -0.55 8.47 7.49 3df0B1 MET 115 HA -0.09 0.09 0.11 -0.75 4.52 3.88 3df0B1 MET 115 HB2 0.02 0.05 -0.38 -0.04 2.15 1.80 3df0B1 MET 115 HB3 0.08 -0.06 0.01 -0.04 2.03 2.03 3df0B1 MET 115 HG2 -0.02 0.03 -0.09 -0.04 2.63 2.51 3df0B1 MET 115 HG3 0.03 -0.01 -0.05 -0.04 2.56 2.49 3df0B1 MET 115 HE3 0.22 -0.02 0.01 -0.04 2.10 2.27 3df0B1 GLU 116 H -0.01 0.10 -0.75 -0.55 8.60 7.40 3df0B1 GLU 116 HA 0.15 0.23 0.95 -0.75 4.29 4.86 3df0B1 GLU 116 HB2 0.04 0.04 -0.09 -0.04 2.09 2.04 3df0B1 GLU 116 HB3 0.08 -0.10 -0.28 -0.04 1.99 1.64 3df0B1 GLU 116 HG2 0.15 -0.05 -0.23 -0.04 2.34 2.17 3df0B1 GLU 116 HG3 0.08 0.08 -0.17 -0.04 2.34 2.30 3df0B1 VAL 117 H 0.12 0.58 0.25 -0.55 8.24 8.63 3df0B1 VAL 117 HA -0.06 0.15 0.64 -0.75 4.13 4.11 3df0B1 VAL 117 HB 0.17 -0.10 0.20 -0.04 2.12 2.35 3df0B1 VAL 117 HG13 0.07 0.02 -0.12 -0.04 0.97 0.90 3df0B1 VAL 117 HG23 -0.05 0.06 0.01 -0.04 0.95 0.93 3df0B1 SER 118 H -0.02 0.20 0.21 -0.55 8.46 8.30 3df0B1 SER 118 HA 0.02 0.23 0.78 -0.75 4.49 4.76 3df0B1 SER 118 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 3df0B1 SER 118 HB3 -0.01 0.17 0.11 -0.04 3.93 4.16 3df0B1 ALA 119 H 0.02 0.28 0.18 -0.55 8.40 8.34 3df0B1 ALA 119 HA 0.04 0.15 0.42 -0.75 4.34 4.20 3df0B1 ALA 119 HB3 0.02 0.04 -0.00 -0.04 1.41 1.43 3df0B1 THR 120 H 0.02 0.10 -0.18 -0.55 8.28 7.67 3df0B1 THR 120 HA 0.03 0.08 0.49 -0.75 4.39 4.24 3df0B1 THR 120 HB 0.00 0.04 -0.02 -0.04 4.32 4.31 3df0B1 THR 120 HG23 0.01 0.02 0.02 -0.04 1.22 1.23 3df0B1 GLU 121 H 0.00 -0.02 -0.18 -0.55 8.60 7.86 3df0B1 GLU 121 HA -0.01 0.07 0.45 -0.75 4.29 4.05 3df0B1 GLU 121 HB2 -0.02 -0.19 0.25 -0.04 2.09 2.08 3df0B1 GLU 121 HB3 -0.05 0.13 0.03 -0.04 1.99 2.06 3df0B1 GLU 121 HG2 -0.06 0.10 0.05 -0.04 2.34 2.39 3df0B1 GLU 121 HG3 -0.03 -0.08 0.02 -0.04 2.34 2.21 3df0B1 LEU 122 H 0.03 1.05 -0.01 -0.55 8.37 8.90 3df0B1 LEU 122 HA 0.08 0.02 0.29 -0.75 4.35 3.99 3df0B1 LEU 122 HB2 0.11 0.00 -0.05 -0.04 1.64 1.66 3df0B1 LEU 122 HB3 0.06 0.03 0.07 -0.04 1.64 1.77 3df0B1 LEU 122 HG 0.04 -0.03 -0.20 -0.04 1.64 1.41 3df0B1 LEU 122 HD13 0.23 -0.00 -0.03 -0.04 0.93 1.09 3df0B1 LEU 122 HD23 0.08 -0.01 -0.05 -0.04 0.89 0.87 3df0B1 MET 123 H 0.04 0.54 -0.23 -0.55 8.47 8.27 3df0B1 MET 123 HA 0.04 -0.05 0.48 -0.75 4.52 4.23 3df0B1 MET 123 HB2 0.06 0.10 0.16 -0.04 2.15 2.42 3df0B1 MET 123 HB3 0.05 0.07 0.24 -0.04 2.03 2.34 3df0B1 MET 123 HG2 0.09 -0.02 -0.09 -0.04 2.63 2.58 3df0B1 MET 123 HG3 0.13 0.06 -0.09 -0.04 2.56 2.62 3df0B1 MET 123 HE3 0.04 0.01 0.05 -0.04 2.10 2.16 3df0B1 ASN 124 H 0.03 0.47 0.05 -0.55 8.53 8.53 3df0B1 ASN 124 HA 0.03 -0.06 0.38 -0.75 4.76 4.36 3df0B1 ASN 124 HB2 0.01 -0.02 0.15 -0.04 2.88 2.98 3df0B1 ASN 124 HB3 -0.00 0.16 0.21 -0.04 2.79 3.12 3df0B1 ASN 124 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.95 3df0B1 ASN 124 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.66 3df0B1 ILE 125 H 0.01 0.64 -0.20 -0.55 8.25 8.15 3df0B1 ILE 125 HA -0.01 -0.00 0.37 -0.75 4.18 3.79 3df0B1 ILE 125 HB 0.05 0.08 0.18 -0.04 1.89 2.16 3df0B1 ILE 125 HG12 0.01 0.42 -0.01 -0.04 1.49 1.86 3df0B1 ILE 125 HG13 0.04 -0.09 -0.06 -0.04 1.21 1.06 3df0B1 ILE 125 HG23 -0.00 -0.02 -0.10 -0.04 0.93 0.76 3df0B1 ILE 125 HD13 -0.09 -0.02 -0.03 -0.04 0.88 0.70 3df0B1 LEU 126 H -0.01 0.63 0.11 -0.55 8.37 8.55 3df0B1 LEU 126 HA 0.06 -0.01 0.32 -0.75 4.35 3.97 3df0B1 LEU 126 HB2 -0.27 0.15 0.29 -0.04 1.64 1.77 3df0B1 LEU 126 HB3 -0.76 -0.13 0.04 -0.04 1.64 0.74 3df0B1 LEU 126 HG -0.07 0.14 0.10 -0.04 1.64 1.76 3df0B1 LEU 126 HD13 -0.82 -0.03 -0.03 -0.04 0.93 0.01 3df0B1 LEU 126 HD23 0.09 -0.01 -0.00 -0.04 0.89 0.92 3df0B1 ASN 127 H 0.08 0.56 0.01 -0.55 8.53 8.63 3df0B1 ASN 127 HA 0.23 -0.08 0.50 -0.75 4.76 4.66 3df0B1 ASN 127 HB2 0.10 0.13 0.00 -0.04 2.88 3.08 3df0B1 ASN 127 HB3 0.12 0.02 0.01 -0.04 2.79 2.90 3df0B1 ASN 127 HD21 0.20 0.37 0.12 -0.04 7.03 7.68 3df0B1 ASN 127 HD22 0.12 -0.00 -0.09 -0.04 7.74 7.73 3df0B1 LYS 128 H 0.07 0.52 -0.31 -0.55 8.42 8.14 3df0B1 LYS 128 HA 0.06 -0.02 0.52 -0.75 4.32 4.13 3df0B1 LYS 128 HB2 0.03 0.35 0.26 -0.04 1.87 2.47 3df0B1 LYS 128 HB3 0.04 0.02 0.07 -0.04 1.79 1.88 3df0B1 LYS 128 HG2 0.01 -0.03 0.02 -0.04 1.46 1.42 3df0B1 LYS 128 HG3 0.03 -0.05 0.10 -0.04 1.46 1.49 3df0B1 LYS 128 HD2 0.03 -0.02 0.02 -0.04 1.69 1.68 3df0B1 LYS 128 HD3 0.01 -0.01 -0.01 -0.04 1.68 1.62 3df0B1 LYS 128 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 3df0B1 LYS 128 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 3df0B1 VAL 129 H 0.12 0.41 -0.14 -0.55 8.24 8.07 3df0B1 VAL 129 HA 0.15 0.09 0.54 -0.75 4.13 4.15 3df0B1 VAL 129 HB 0.21 0.05 0.16 -0.04 2.12 2.50 3df0B1 VAL 129 HG13 0.31 -0.02 -0.13 -0.04 0.97 1.09 3df0B1 VAL 129 HG23 0.12 0.03 -0.04 -0.04 0.95 1.01 3df0B1 VAL 130 H 0.20 0.52 0.11 -0.55 8.24 8.52 3df0B1 VAL 130 HA 0.14 0.08 0.48 -0.75 4.13 4.08 3df0B1 VAL 130 HB 0.14 0.06 -0.06 -0.04 2.12 2.22 3df0B1 VAL 130 HG13 0.25 -0.02 0.01 -0.04 0.97 1.17 3df0B1 VAL 130 HG23 0.27 0.07 0.07 -0.04 0.95 1.32 3df0B1 THR 131 H 0.11 0.38 -0.28 -0.55 8.28 7.94 3df0B1 THR 131 HA 0.06 0.04 0.35 -0.75 4.39 4.08 3df0B1 THR 131 HB 0.04 -0.02 -0.00 -0.04 4.32 4.30 3df0B1 THR 131 HG23 0.06 -0.03 0.03 -0.04 1.22 1.24 3df0B1 ARG 132 H 0.06 0.26 -0.36 -0.55 8.46 7.88 3df0B1 ARG 132 HA -0.05 0.04 0.64 -0.75 4.34 4.22 3df0B1 ARG 132 HB2 0.03 0.13 0.17 -0.04 1.90 2.19 3df0B1 ARG 132 HB3 -0.06 0.03 0.03 -0.04 1.80 1.77 3df0B1 ARG 132 HG2 -0.11 -0.04 0.11 -0.04 1.67 1.60 3df0B1 ARG 132 HG3 -0.03 -0.03 0.08 -0.04 1.67 1.65 3df0B1 ARG 132 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 3df0B1 ARG 132 HD3 -0.01 -0.05 0.03 -0.04 3.22 3.14 3df0B1 HIS 133 H 0.11 0.33 -0.61 -0.55 8.41 7.69 3df0B1 HIS 133 HA 0.00 0.15 0.85 -0.75 4.63 4.88 3df0B1 HIS 133 HB2 -0.03 0.01 0.19 -0.04 3.26 3.39 3df0B1 HIS 133 HB3 -0.05 -0.14 0.14 -0.04 3.20 3.11 3df0B1 HIS 133 HD2 0.06 0.20 -0.10 -0.04 6.97 7.08 3df0B1 HIS 133 HE1 0.04 -0.04 -0.02 -0.04 7.75 7.69 3df0B1 PRO 134 HA 0.03 0.12 0.19 -0.51 4.44 4.27 3df0B1 PRO 134 HB2 0.02 -0.03 0.05 -0.04 2.28 2.28 3df0B1 PRO 134 HB3 0.02 0.06 0.10 -0.04 2.02 2.15 3df0B1 PRO 134 HG2 0.01 -0.02 -0.04 -0.04 2.03 1.94 3df0B1 PRO 134 HG3 -0.00 0.04 0.02 -0.04 2.03 2.05 3df0B1 PRO 134 HD2 -0.02 0.07 0.01 -0.04 3.68 3.70 3df0B1 PRO 134 HD3 -0.02 0.26 -0.32 -0.04 3.65 3.52 3df0B1 ASP 135 H 0.05 0.07 -0.77 -0.55 8.40 7.20 3df0B1 ASP 135 HA 0.02 0.12 0.49 -0.75 4.63 4.52 3df0B1 ASP 135 HB2 0.03 -0.01 0.09 -0.04 2.71 2.78 3df0B1 ASP 135 HB3 0.03 -0.01 -0.01 -0.04 2.70 2.68 3df0B1 LEU 136 H -0.01 0.52 -0.18 -0.55 8.37 8.15 3df0B1 LEU 136 HA 0.06 0.12 0.89 -0.75 4.35 4.67 3df0B1 LEU 136 HB2 -0.33 -0.01 0.19 -0.04 1.64 1.45 3df0B1 LEU 136 HB3 -0.58 -0.05 0.07 -0.04 1.64 1.04 3df0B1 LEU 136 HG -0.16 -0.03 -0.06 -0.04 1.64 1.34 3df0B1 LEU 136 HD13 -0.67 0.00 0.03 -0.04 0.93 0.25 3df0B1 LEU 136 HD23 -0.33 -0.00 -0.03 -0.04 0.89 0.48 3df0B1 LYS 137 H 0.10 0.22 0.09 -0.55 8.42 8.27 3df0B1 LYS 137 HA 0.05 0.09 0.44 -0.75 4.32 4.15 3df0B1 LYS 137 HB2 0.09 0.11 0.03 -0.04 1.87 2.05 3df0B1 LYS 137 HB3 0.08 -0.16 -0.10 -0.04 1.79 1.56 3df0B1 LYS 137 HG2 0.04 -0.05 -0.03 -0.04 1.46 1.38 3df0B1 LYS 137 HG3 0.04 -0.03 0.04 -0.04 1.46 1.47 3df0B1 LYS 137 HD2 0.03 0.07 -0.01 -0.04 1.69 1.74 3df0B1 LYS 137 HD3 0.04 0.07 0.05 -0.04 1.68 1.80 3df0B1 LYS 137 HE2 0.02 -0.05 0.02 -0.04 2.99 2.94 3df0B1 LYS 137 HE3 0.02 -0.06 0.01 -0.04 2.99 2.92 3df0B1 THR 138 H 0.05 0.38 0.26 -0.55 8.28 8.43 3df0B1 THR 138 HA 0.04 -0.09 0.52 -0.75 4.39 4.11 3df0B1 THR 138 HB 0.10 -0.02 0.19 -0.04 4.32 4.55 3df0B1 THR 138 HG23 0.10 0.14 -0.06 -0.04 1.22 1.37 3df0B1 ASP 139 H -0.01 0.10 0.15 -0.55 8.40 8.10 3df0B1 ASP 139 HA 0.02 0.23 0.85 -0.75 4.63 4.97 3df0B1 ASP 139 HB2 0.01 0.04 0.22 -0.04 2.71 2.93 3df0B1 ASP 139 HB3 0.01 0.02 0.13 -0.04 2.70 2.82 3df0B1 GLY 140 H -0.00 -0.09 -0.42 -0.55 8.43 7.36 3df0B1 GLY 140 HA2 0.12 0.03 0.28 -0.51 4.01 3.93 3df0B1 GLY 140 HA3 0.09 0.21 0.48 -0.51 4.01 4.27 3df0B1 PHE 141 H 0.45 0.17 0.09 -0.55 8.34 8.49 3df0B1 PHE 141 HA 0.06 0.06 0.73 -0.75 4.62 4.71 3df0B1 PHE 141 HB2 0.08 0.01 0.17 -0.04 3.15 3.37 3df0B1 PHE 141 HB3 0.07 0.04 -0.00 -0.04 3.06 3.13 3df0B1 PHE 141 HD2 0.09 -0.01 -0.03 -0.04 7.28 7.30 3df0B1 PHE 141 HE2 0.14 0.07 -0.04 -0.04 7.38 7.50 3df0B1 PHE 141 HZ 0.09 0.08 -0.08 -0.04 7.32 7.36 3df0B1 GLY 142 H 0.08 0.14 0.13 -0.55 8.43 8.23 3df0B1 GLY 142 HA2 0.08 0.18 0.59 -0.51 4.01 4.35 3df0B1 GLY 142 HA3 0.05 0.05 0.32 -0.51 4.01 3.92 3df0B1 ILE 143 H 0.05 0.22 0.16 -0.55 8.25 8.13 3df0B1 ILE 143 HA 0.06 0.11 0.27 -0.75 4.18 3.86 3df0B1 ILE 143 HB 0.04 0.06 0.13 -0.04 1.89 2.08 3df0B1 ILE 143 HG12 0.02 0.05 -0.04 -0.04 1.49 1.49 3df0B1 ILE 143 HG13 0.02 0.00 -0.23 -0.04 1.21 0.97 3df0B1 ILE 143 HG23 0.02 0.02 0.04 -0.04 0.93 0.97 3df0B1 ILE 143 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.75 3df0B1 ASP 144 H 0.03 0.10 -0.18 -0.55 8.40 7.80 3df0B1 ASP 144 HA 0.02 0.10 0.30 -0.75 4.63 4.30 3df0B1 ASP 144 HB2 0.01 0.06 -0.02 -0.04 2.71 2.72 3df0B1 ASP 144 HB3 0.01 0.08 0.08 -0.04 2.70 2.83 3df0B1 THR 145 H 0.06 0.18 -0.23 -0.55 8.28 7.74 3df0B1 THR 145 HA 0.05 0.13 0.55 -0.75 4.39 4.37 3df0B1 THR 145 HB 0.10 0.04 0.09 -0.04 4.32 4.51 3df0B1 THR 145 HG23 0.03 -0.00 0.01 -0.04 1.22 1.22 3df0B1 CYS 146 H 0.10 0.37 -0.14 -0.55 8.50 8.29 3df0B1 CYS 146 HA 0.09 0.04 0.53 -0.75 4.58 4.48 3df0B1 CYS 146 HB2 0.07 0.10 0.08 -0.04 2.97 3.17 3df0B1 CYS 146 HB3 0.06 -0.03 0.11 -0.04 2.97 3.07 3df0B1 ARG 147 H 0.04 0.36 -0.36 -0.55 8.46 7.94 3df0B1 ARG 147 HA 0.01 -0.02 0.60 -0.75 4.34 4.17 3df0B1 ARG 147 HB2 0.01 0.23 0.22 -0.04 1.90 2.31 3df0B1 ARG 147 HB3 -0.02 0.03 0.04 -0.04 1.80 1.81 3df0B1 ARG 147 HG2 0.01 -0.11 0.03 -0.04 1.67 1.56 3df0B1 ARG 147 HG3 0.02 0.10 -0.05 -0.04 1.67 1.70 3df0B1 ARG 147 HD2 -0.00 0.04 0.01 -0.04 3.22 3.22 3df0B1 ARG 147 HD3 -0.01 0.03 0.01 -0.04 3.22 3.21 3df0B1 SER 148 H 0.02 0.32 -0.05 -0.55 8.46 8.20 3df0B1 SER 148 HA -0.07 0.12 0.45 -0.75 4.49 4.24 3df0B1 SER 148 HB2 0.00 0.13 0.15 -0.04 3.95 4.19 3df0B1 SER 148 HB3 -0.00 0.00 0.19 -0.04 3.93 4.07 3df0B1 MET 149 H 0.05 0.52 -0.07 -0.55 8.47 8.42 3df0B1 MET 149 HA 0.07 0.05 0.44 -0.75 4.52 4.32 3df0B1 MET 149 HB2 0.07 0.01 0.12 -0.04 2.15 2.31 3df0B1 MET 149 HB3 0.08 -0.02 -0.04 -0.04 2.03 2.01 3df0B1 MET 149 HG2 0.10 -0.01 0.02 -0.04 2.63 2.70 3df0B1 MET 149 HG3 0.10 0.32 0.08 -0.04 2.56 3.02 3df0B1 MET 149 HE3 0.11 0.01 -0.08 -0.04 2.10 2.10 3df0B1 VAL 150 H 0.04 0.44 -0.23 -0.55 8.24 7.95 3df0B1 VAL 150 HA 0.06 -0.05 0.43 -0.75 4.13 3.81 3df0B1 VAL 150 HB 0.01 0.17 0.21 -0.04 2.12 2.47 3df0B1 VAL 150 HG13 0.03 -0.04 -0.03 -0.04 0.97 0.89 3df0B1 VAL 150 HG23 0.07 -0.02 -0.00 -0.04 0.95 0.95 3df0B1 ALA 151 H -0.06 0.49 -0.10 -0.55 8.40 8.19 3df0B1 ALA 151 HA -0.20 -0.05 0.35 -0.75 4.34 3.69 3df0B1 ALA 151 HB3 -0.41 0.01 0.17 -0.04 1.41 1.13 3df0B1 VAL 152 H -0.01 0.71 0.02 -0.55 8.24 8.41 3df0B1 VAL 152 HA 0.28 0.06 0.18 -0.75 4.13 3.90 3df0B1 VAL 152 HB 0.13 -0.05 -0.00 -0.04 2.12 2.16 3df0B1 VAL 152 HG13 0.17 -0.01 -0.06 -0.04 0.97 1.04 3df0B1 VAL 152 HG23 0.08 0.08 -0.04 -0.04 0.95 1.04 3df0B1 MET 153 H 0.05 0.40 -0.34 -0.55 8.47 8.03 3df0B1 MET 153 HA 0.03 0.08 0.63 -0.75 4.52 4.50 3df0B1 MET 153 HB2 0.07 0.03 0.06 -0.04 2.15 2.26 3df0B1 MET 153 HB3 0.05 -0.16 -0.02 -0.04 2.03 1.86 3df0B1 MET 153 HG2 0.09 0.13 0.01 -0.04 2.63 2.82 3df0B1 MET 153 HG3 0.09 -0.13 -0.03 -0.04 2.56 2.44 3df0B1 MET 153 HE3 0.12 0.07 -0.25 -0.04 2.10 2.00 3df0B1 ASP 154 H 0.03 0.85 -0.05 -0.55 8.40 8.69 3df0B1 ASP 154 HA 0.04 -0.21 0.48 -0.75 4.63 4.19 3df0B1 ASP 154 HB2 0.03 -0.03 -0.18 -0.04 2.71 2.48 3df0B1 ASP 154 HB3 0.01 0.25 0.07 -0.04 2.70 2.99 3df0B1 SER 155 H 0.03 -0.32 0.31 -0.55 8.46 7.94 3df0B1 SER 155 HA 0.05 0.29 0.79 -0.75 4.49 4.87 3df0B1 SER 155 HB2 -0.00 0.27 -0.26 -0.04 3.95 3.91 3df0B1 SER 155 HB3 -0.01 -0.04 0.01 -0.04 3.93 3.85 3df0B1 ASP 156 H 0.03 -0.03 0.25 -0.55 8.40 8.10 3df0B1 ASP 156 HA 0.02 0.25 0.76 -0.75 4.63 4.91 3df0B1 ASP 156 HB2 0.03 0.05 0.14 -0.04 2.71 2.89 3df0B1 ASP 156 HB3 0.02 0.07 0.16 -0.04 2.70 2.91 3df0B1 THR 157 H 0.04 -0.02 -0.24 -0.55 8.28 7.52 3df0B1 THR 157 HA 0.05 0.06 0.16 -0.75 4.39 3.90 3df0B1 THR 157 HB 0.05 -0.01 0.16 -0.04 4.32 4.48 3df0B1 THR 157 HG23 0.08 0.05 -0.15 -0.04 1.22 1.16 3df0B1 THR 158 H 0.04 -0.01 -0.32 -0.55 8.28 7.44 3df0B1 THR 158 HA 0.03 0.21 0.64 -0.75 4.39 4.52 3df0B1 THR 158 HB 0.03 0.03 0.19 -0.04 4.32 4.54 3df0B1 THR 158 HG23 0.03 0.01 0.01 -0.04 1.22 1.23 3df0B1 GLY 159 H 0.03 0.05 -1.06 -0.55 8.43 6.90 3df0B1 GLY 159 HA2 0.00 0.06 0.24 -0.51 4.01 3.81 3df0B1 GLY 159 HA3 0.01 0.06 0.25 -0.51 4.01 3.82 3df0B1 LYS 160 H 0.03 0.38 -0.97 -0.55 8.42 7.31 3df0B1 LYS 160 HA 0.04 0.18 0.76 -0.75 4.32 4.55 3df0B1 LYS 160 HB2 0.04 0.02 -0.09 -0.04 1.87 1.79 3df0B1 LYS 160 HB3 0.05 0.03 -0.13 -0.04 1.79 1.70 3df0B1 LYS 160 HG2 0.02 -0.04 -0.03 -0.04 1.46 1.37 3df0B1 LYS 160 HG3 0.02 0.04 -0.25 -0.04 1.46 1.23 3df0B1 LYS 160 HD2 0.02 0.02 -0.19 -0.04 1.69 1.50 3df0B1 LYS 160 HD3 0.01 -0.06 -0.41 -0.04 1.68 1.18 3df0B1 LYS 160 HE2 -0.00 -0.02 -0.05 -0.04 2.99 2.87 3df0B1 LYS 160 HE3 0.01 -0.07 -0.04 -0.04 2.99 2.84 3df0B1 LEU 161 H 0.10 0.46 0.20 -0.55 8.37 8.59 3df0B1 LEU 161 HA 0.10 0.04 0.61 -0.75 4.35 4.35 3df0B1 LEU 161 HB2 0.25 -0.04 0.20 -0.04 1.64 2.02 3df0B1 LEU 161 HB3 0.19 -0.02 -0.04 -0.04 1.64 1.73 3df0B1 LEU 161 HG 0.12 0.02 0.05 -0.04 1.64 1.78 3df0B1 LEU 161 HD13 0.21 -0.00 -0.10 -0.04 0.93 1.00 3df0B1 LEU 161 HD23 0.08 0.02 -0.13 -0.04 0.89 0.82 3df0B1 GLY 162 H 0.10 0.11 0.18 -0.55 8.43 8.28 3df0B1 GLY 162 HA2 0.25 0.27 0.64 -0.51 4.01 4.66 3df0B1 GLY 162 HA3 0.13 0.02 0.38 -0.51 4.01 4.02 3df0B1 PHE 163 H 0.14 0.19 0.15 -0.55 8.34 8.27 3df0B1 PHE 163 HA -1.01 0.13 0.28 -0.75 4.62 3.26 3df0B1 PHE 163 HB2 -0.35 0.09 0.13 -0.04 3.15 2.99 3df0B1 PHE 163 HB3 -0.12 -0.03 0.18 -0.04 3.06 3.04 3df0B1 PHE 163 HD2 -0.47 0.01 -0.02 -0.04 7.28 6.75 3df0B1 PHE 163 HE2 0.10 0.03 -0.07 -0.04 7.38 7.39 3df0B1 PHE 163 HZ 0.14 0.01 -0.02 -0.04 7.32 7.40 3df0B1 GLU 164 H 0.07 0.11 0.00 -0.55 8.60 8.24 3df0B1 GLU 164 HA -0.27 0.08 0.28 -0.75 4.29 3.63 3df0B1 GLU 164 HB2 0.02 -0.03 0.06 -0.04 2.09 2.11 3df0B1 GLU 164 HB3 -0.00 0.10 0.02 -0.04 1.99 2.06 3df0B1 GLU 164 HG2 0.22 -0.08 0.05 -0.04 2.34 2.49 3df0B1 GLU 164 HG3 0.09 0.07 0.03 -0.04 2.34 2.48 3df0B1 GLU 165 H -0.01 -0.04 -0.38 -0.55 8.60 7.62 3df0B1 GLU 165 HA -0.02 0.17 0.61 -0.75 4.29 4.29 3df0B1 GLU 165 HB2 0.05 -0.18 0.08 -0.04 2.09 2.00 3df0B1 GLU 165 HB3 0.07 0.04 -0.08 -0.04 1.99 1.97 3df0B1 GLU 165 HG2 0.00 0.57 -0.03 -0.04 2.34 2.85 3df0B1 GLU 165 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 3df0B1 PHE 166 H 0.10 0.73 -0.06 -0.55 8.34 8.56 3df0B1 PHE 166 HA 0.06 -0.02 0.21 -0.75 4.62 4.12 3df0B1 PHE 166 HB2 0.17 0.05 0.04 -0.04 3.15 3.36 3df0B1 PHE 166 HB3 -0.25 0.03 0.10 -0.04 3.06 2.90 3df0B1 PHE 166 HD2 0.10 -0.02 -0.11 -0.04 7.28 7.21 3df0B1 PHE 166 HE2 -0.02 0.00 -0.07 -0.04 7.38 7.25 3df0B1 PHE 166 HZ -0.23 0.02 -0.06 -0.04 7.32 7.01 3df0B1 LYS 167 H -0.26 0.69 -0.06 -0.55 8.42 8.24 3df0B1 LYS 167 HA -0.02 -0.02 0.37 -0.75 4.32 3.89 3df0B1 LYS 167 HB2 -0.92 0.04 0.04 -0.04 1.87 0.99 3df0B1 LYS 167 HB3 -0.33 0.07 0.04 -0.04 1.79 1.53 3df0B1 LYS 167 HG2 -0.21 0.01 -0.14 -0.04 1.46 1.07 3df0B1 LYS 167 HG3 -0.24 -0.03 -0.02 -0.04 1.46 1.13 3df0B1 LYS 167 HD2 -0.05 -0.05 -0.05 -0.04 1.69 1.51 3df0B1 LYS 167 HD3 -0.39 -0.04 -0.06 -0.04 1.68 1.15 3df0B1 LYS 167 HE2 -0.08 0.04 -0.05 -0.04 2.99 2.87 3df0B1 LYS 167 HE3 -0.12 0.01 -0.10 -0.04 2.99 2.75 3df0B1 TYR 168 H -0.01 0.44 -0.26 -0.55 8.29 7.91 3df0B1 TYR 168 HA -0.16 -0.02 0.35 -0.75 4.56 3.98 3df0B1 TYR 168 HB2 -0.10 0.10 0.20 -0.04 3.06 3.22 3df0B1 TYR 168 HB3 -0.09 0.07 0.21 -0.04 2.98 3.13 3df0B1 TYR 168 HD2 -0.07 -0.01 -0.11 -0.04 7.15 6.92 3df0B1 TYR 168 HE2 -0.02 0.00 -0.04 -0.04 6.85 6.76 3df0B1 LEU 169 H 0.05 0.55 -0.05 -0.55 8.37 8.36 3df0B1 LEU 169 HA -0.03 0.01 0.34 -0.75 4.35 3.92 3df0B1 LEU 169 HB2 0.03 0.02 0.06 -0.04 1.64 1.70 3df0B1 LEU 169 HB3 -0.15 0.11 0.13 -0.04 1.64 1.68 3df0B1 LEU 169 HG -0.04 -0.03 -0.30 -0.04 1.64 1.22 3df0B1 LEU 169 HD13 0.06 -0.00 0.00 -0.04 0.93 0.95 3df0B1 LEU 169 HD23 0.05 -0.01 -0.10 -0.04 0.89 0.79 3df0B1 TRP 170 H -0.20 0.72 -0.09 -0.55 7.97 7.85 3df0B1 TRP 170 HA -0.30 -0.06 0.25 -0.75 4.62 3.76 3df0B1 TRP 170 HB2 -0.68 0.00 0.06 -0.04 3.23 2.57 3df0B1 TRP 170 HB3 -0.26 0.07 0.13 -0.04 3.23 3.13 3df0B1 TRP 170 HD1 -0.04 0.01 -0.13 -0.04 7.22 7.02 3df0B1 TRP 170 HE1 0.10 0.01 -0.08 -0.04 10.20 10.20 3df0B1 TRP 170 HE3 -0.15 -0.01 -0.03 -0.04 7.59 7.36 3df0B1 TRP 170 HZ2 0.07 0.03 -0.06 -0.04 7.44 7.44 3df0B1 TRP 170 HZ3 0.01 -0.02 -0.05 -0.04 7.13 7.02 3df0B1 TRP 170 HH2 0.06 0.02 -0.06 -0.04 7.19 7.16 3df0B1 ASN 171 H -0.15 0.72 -0.02 -0.55 8.53 8.53 3df0B1 ASN 171 HA -0.38 -0.07 0.34 -0.75 4.76 3.90 3df0B1 ASN 171 HB2 -0.32 0.19 0.17 -0.04 2.88 2.87 3df0B1 ASN 171 HB3 -0.37 -0.03 -0.00 -0.04 2.79 2.35 3df0B1 ASN 171 HD21 -0.28 -0.10 -0.02 -0.04 7.03 6.59 3df0B1 ASN 171 HD22 -0.17 0.38 0.08 -0.04 7.74 7.99 3df0B1 ASN 172 H -0.58 0.62 -0.22 -0.55 8.53 7.79 3df0B1 ASN 172 HA -1.01 0.00 0.62 -0.75 4.76 3.62 3df0B1 ASN 172 HB2 -0.82 0.17 0.19 -0.04 2.88 2.37 3df0B1 ASN 172 HB3 -2.70 -0.07 0.01 -0.04 2.79 -0.02 3df0B1 ASN 172 HD21 -0.24 -0.01 -0.03 -0.04 7.03 6.71 3df0B1 ASN 172 HD22 -0.14 -0.01 -0.03 -0.04 7.74 7.52 3df0B1 ILE 173 H -0.67 0.58 0.10 -0.55 8.25 7.72 3df0B1 ILE 173 HA -0.18 -0.05 0.30 -0.75 4.18 3.49 3df0B1 ILE 173 HB -0.68 0.13 0.17 -0.04 1.89 1.47 3df0B1 ILE 173 HG12 0.05 -0.07 0.00 -0.04 1.49 1.43 3df0B1 ILE 173 HG13 -0.11 0.06 0.03 -0.04 1.21 1.15 3df0B1 ILE 173 HG23 -0.32 -0.02 -0.15 -0.04 0.93 0.39 3df0B1 ILE 173 HD13 0.03 -0.02 -0.08 -0.04 0.88 0.77 3df0B1 LYS 174 H -0.87 0.64 -0.29 -0.55 8.42 7.34 3df0B1 LYS 174 HA -0.42 -0.04 0.34 -0.75 4.32 3.45 3df0B1 LYS 174 HB2 -0.33 -0.06 0.04 -0.04 1.87 1.47 3df0B1 LYS 174 HB3 -0.97 0.03 0.00 -0.04 1.79 0.81 3df0B1 LYS 174 HG2 -0.45 0.41 0.19 -0.04 1.46 1.56 3df0B1 LYS 174 HG3 -0.28 -0.01 -0.24 -0.04 1.46 0.89 3df0B1 LYS 174 HD2 -0.12 -0.04 -0.04 -0.04 1.69 1.45 3df0B1 LYS 174 HD3 -0.15 -0.05 -0.05 -0.04 1.68 1.39 3df0B1 LYS 174 HE2 -0.25 -0.02 0.07 -0.04 2.99 2.75 3df0B1 LYS 174 HE3 -0.18 0.01 0.00 -0.04 2.99 2.78 3df0B1 LYS 175 H -0.51 0.56 -0.00 -0.55 8.42 7.92 3df0B1 LYS 175 HA -0.15 -0.02 0.55 -0.75 4.32 3.95 3df0B1 LYS 175 HB2 -0.38 0.07 0.21 -0.04 1.87 1.73 3df0B1 LYS 175 HB3 -0.63 0.06 0.23 -0.04 1.79 1.41 3df0B1 LYS 175 HG2 -0.04 -0.05 -0.03 -0.04 1.46 1.30 3df0B1 LYS 175 HG3 -0.13 -0.04 0.06 -0.04 1.46 1.30 3df0B1 LYS 175 HD2 -0.05 0.01 -0.01 -0.04 1.69 1.60 3df0B1 LYS 175 HD3 -0.03 0.03 -0.01 -0.04 1.68 1.63 3df0B1 LYS 175 HE2 -0.16 -0.04 -0.00 -0.04 2.99 2.75 3df0B1 LYS 175 HE3 -0.33 0.02 0.01 -0.04 2.99 2.64 3df0B1 TRP 176 H -0.46 0.76 -0.02 -0.55 7.97 7.71 3df0B1 TRP 176 HA 0.07 0.01 0.29 -0.75 4.62 4.24 3df0B1 TRP 176 HB2 -0.06 0.07 0.02 -0.04 3.23 3.22 3df0B1 TRP 176 HB3 0.01 -0.07 0.02 -0.04 3.23 3.14 3df0B1 TRP 176 HD1 -0.10 -0.01 -0.08 -0.04 7.22 7.00 3df0B1 TRP 176 HE1 -0.12 0.08 0.01 -0.04 10.20 10.13 3df0B1 TRP 176 HE3 -0.21 -0.05 -0.10 -0.04 7.59 7.19 3df0B1 TRP 176 HZ2 -0.09 0.04 -0.05 -0.04 7.44 7.30 3df0B1 TRP 176 HZ3 -0.14 -0.04 -0.09 -0.04 7.13 6.82 3df0B1 TRP 176 HH2 -0.08 0.02 -0.12 -0.04 7.19 6.96 3df0B1 GLN 177 H 0.08 0.44 -0.40 -0.55 8.47 8.04 3df0B1 GLN 177 HA 0.40 -0.01 0.47 -0.75 4.36 4.46 3df0B1 GLN 177 HB2 0.06 0.06 0.07 -0.04 2.15 2.30 3df0B1 GLN 177 HB3 -0.01 0.13 0.19 -0.04 2.02 2.28 3df0B1 GLN 177 HG2 -0.02 -0.06 -0.00 -0.04 2.40 2.28 3df0B1 GLN 177 HG3 -0.09 -0.01 -0.03 -0.04 2.39 2.22 3df0B1 GLN 177 HE21 -0.01 0.00 -0.10 -0.04 6.97 6.82 3df0B1 GLN 177 HE22 -0.07 -0.02 -0.08 -0.04 7.69 7.48 3df0B1 GLY 178 H 0.06 0.49 0.04 -0.55 8.43 8.47 3df0B1 GLY 178 HA2 0.08 -0.02 0.39 -0.51 4.01 3.95 3df0B1 GLY 178 HA3 0.07 0.10 0.34 -0.51 4.01 4.01 3df0B1 ILE 179 H 0.20 0.45 -0.31 -0.55 8.25 8.04 3df0B1 ILE 179 HA 0.29 -0.01 0.40 -0.75 4.18 4.10 3df0B1 ILE 179 HB 0.33 0.06 0.05 -0.04 1.89 2.29 3df0B1 ILE 179 HG12 0.18 -0.07 -0.03 -0.04 1.49 1.53 3df0B1 ILE 179 HG13 0.15 0.11 -0.04 -0.04 1.21 1.40 3df0B1 ILE 179 HG23 0.05 -0.01 -0.12 -0.04 0.93 0.81 3df0B1 ILE 179 HD13 0.06 0.02 -0.18 -0.04 0.88 0.74 3df0B1 TYR 180 H 0.35 0.48 -0.35 -0.55 8.29 8.21 3df0B1 TYR 180 HA -0.23 -0.04 0.41 -0.75 4.56 3.96 3df0B1 TYR 180 HB2 0.07 0.12 0.21 -0.04 3.06 3.43 3df0B1 TYR 180 HB3 0.05 0.05 0.20 -0.04 2.98 3.24 3df0B1 TYR 180 HD2 -1.09 0.03 -0.06 -0.04 7.15 5.99 3df0B1 TYR 180 HE2 -0.21 0.09 -0.01 -0.04 6.85 6.68 3df0B1 LYS 181 H 0.19 0.45 0.02 -0.55 8.42 8.52 3df0B1 LYS 181 HA 0.01 -0.01 0.22 -0.75 4.32 3.79 3df0B1 LYS 181 HB2 0.07 0.04 0.13 -0.04 1.87 2.06 3df0B1 LYS 181 HB3 0.04 0.01 -0.00 -0.04 1.79 1.79 3df0B1 LYS 181 HG2 0.09 -0.03 -0.02 -0.04 1.46 1.46 3df0B1 LYS 181 HG3 0.07 0.02 -0.01 -0.04 1.46 1.50 3df0B1 LYS 181 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 3df0B1 LYS 181 HD3 0.03 -0.00 -0.02 -0.04 1.68 1.64 3df0B1 LYS 181 HE2 0.02 0.03 0.01 -0.04 2.99 3.01 3df0B1 LYS 181 HE3 0.03 0.01 -0.01 -0.04 2.99 2.98 3df0B1 ARG 182 H 0.13 0.59 -0.15 -0.55 8.46 8.48 3df0B1 ARG 182 HA 0.00 -0.00 0.37 -0.75 4.34 3.95 3df0B1 ARG 182 HB2 0.28 0.11 0.13 -0.04 1.90 2.38 3df0B1 ARG 182 HB3 0.03 -0.05 -0.04 -0.04 1.80 1.71 3df0B1 ARG 182 HG2 0.01 -0.05 0.01 -0.04 1.67 1.60 3df0B1 ARG 182 HG3 0.07 -0.01 0.03 -0.04 1.67 1.72 3df0B1 ARG 182 HD2 0.12 -0.02 -0.05 -0.04 3.22 3.23 3df0B1 ARG 182 HD3 0.06 -0.05 -0.04 -0.04 3.22 3.15 3df0B1 PHE 183 H 0.40 0.54 -0.12 -0.55 8.34 8.60 3df0B1 PHE 183 HA -0.04 0.06 0.38 -0.75 4.62 4.26 3df0B1 PHE 183 HB2 -0.01 0.15 0.12 -0.04 3.15 3.37 3df0B1 PHE 183 HB3 -0.04 -0.07 0.18 -0.04 3.06 3.09 3df0B1 PHE 183 HD2 0.02 0.02 0.02 -0.04 7.28 7.30 3df0B1 PHE 183 HE2 0.04 -0.00 -0.07 -0.04 7.38 7.30 3df0B1 PHE 183 HZ 0.03 -0.01 -0.02 -0.04 7.32 7.28 3df0B1 ASP 184 H -0.05 0.58 -0.40 -0.55 8.40 7.98 3df0B1 ASP 184 HA -0.13 -0.07 0.83 -0.75 4.63 4.51 3df0B1 ASP 184 HB2 -0.42 0.00 -0.04 -0.04 2.71 2.21 3df0B1 ASP 184 HB3 -0.16 0.21 0.18 -0.04 2.70 2.89 3df0B1 THR 185 H -0.06 0.24 0.01 -0.55 8.28 7.92 3df0B1 THR 185 HA -0.06 0.30 0.56 -0.75 4.39 4.44 3df0B1 THR 185 HB -0.06 -0.02 0.09 -0.04 4.32 4.29 3df0B1 THR 185 HG23 -0.10 0.03 0.00 -0.04 1.22 1.10 3df0B1 ASP 186 H -0.06 0.02 -0.05 -0.55 8.40 7.76 3df0B1 ASP 186 HA -0.03 0.29 0.95 -0.75 4.63 5.08 3df0B1 ASP 186 HB2 -0.03 0.05 0.15 -0.04 2.71 2.84 3df0B1 ASP 186 HB3 -0.04 -0.01 0.06 -0.04 2.70 2.67 3df0B1 ARG 187 H -0.05 0.26 -0.45 -0.55 8.46 7.67 3df0B1 ARG 187 HA -0.04 0.09 0.30 -0.75 4.34 3.94 3df0B1 ARG 187 HB2 -0.02 0.04 -0.47 -0.04 1.90 1.40 3df0B1 ARG 187 HB3 -0.01 -0.00 0.25 -0.04 1.80 1.99 3df0B1 ARG 187 HG2 -0.01 -0.03 0.01 -0.04 1.67 1.60 3df0B1 ARG 187 HG3 -0.01 0.01 0.06 -0.04 1.67 1.68 3df0B1 ARG 187 HD2 -0.03 -0.01 -0.15 -0.04 3.22 2.99 3df0B1 ARG 187 HD3 -0.02 -0.04 -0.03 -0.04 3.22 3.09 3df0B1 SER 188 H -0.06 0.02 -0.10 -0.55 8.46 7.78 3df0B1 SER 188 HA -0.02 0.27 0.76 -0.75 4.49 4.75 3df0B1 SER 188 HB2 -0.02 0.00 0.07 -0.04 3.95 3.97 3df0B1 SER 188 HB3 -0.03 0.05 -0.02 -0.04 3.93 3.89 3df0B1 GLY 189 H -0.05 0.07 -0.07 -0.55 8.43 7.84 3df0B1 GLY 189 HA2 0.06 0.16 0.37 -0.51 4.01 4.09 3df0B1 GLY 189 HA3 0.06 0.10 0.66 -0.51 4.01 4.32 3df0B1 THR 190 H -0.06 0.00 -0.34 -0.55 8.28 7.33 3df0B1 THR 190 HA 0.07 0.30 0.74 -0.75 4.39 4.74 3df0B1 THR 190 HB 0.01 -0.09 -0.14 -0.04 4.32 4.05 3df0B1 THR 190 HG23 0.06 0.01 -0.32 -0.04 1.22 0.93 3df0B1 ILE 191 H -0.15 0.46 0.17 -0.55 8.25 8.17 3df0B1 ILE 191 HA -0.22 0.08 0.81 -0.75 4.18 4.10 3df0B1 ILE 191 HB -0.06 0.02 0.17 -0.04 1.89 1.98 3df0B1 ILE 191 HG12 -0.87 -0.01 -0.02 -0.04 1.49 0.55 3df0B1 ILE 191 HG13 -0.38 0.02 -0.04 -0.04 1.21 0.77 3df0B1 ILE 191 HG23 -0.08 0.02 -0.25 -0.04 0.93 0.58 3df0B1 ILE 191 HD13 -0.41 0.03 -0.14 -0.04 0.88 0.33 3df0B1 GLY 192 H -0.09 0.13 0.13 -0.55 8.43 8.05 3df0B1 GLY 192 HA2 -0.05 0.12 0.47 -0.51 4.01 4.05 3df0B1 GLY 192 HA3 -0.05 0.02 0.26 -0.51 4.01 3.73 3df0B1 SER 193 H -0.04 0.17 -0.01 -0.55 8.46 8.03 3df0B1 SER 193 HA -0.07 0.16 0.33 -0.75 4.49 4.15 3df0B1 SER 193 HB2 -0.04 -0.05 0.12 -0.04 3.95 3.93 3df0B1 SER 193 HB3 -0.04 0.05 0.08 -0.04 3.93 3.98 3df0B1 ASN 194 H -0.06 0.08 -0.13 -0.55 8.53 7.88 3df0B1 ASN 194 HA -0.09 0.11 0.34 -0.75 4.76 4.37 3df0B1 ASN 194 HB2 -0.04 0.05 0.08 -0.04 2.88 2.93 3df0B1 ASN 194 HB3 -0.04 0.00 0.08 -0.04 2.79 2.78 3df0B1 ASN 194 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 3df0B1 ASN 194 HD22 -0.03 0.03 -0.01 -0.04 7.74 7.68 3df0B1 GLU 195 H -0.07 0.23 -0.33 -0.55 8.60 7.88 3df0B1 GLU 195 HA -0.00 0.11 0.55 -0.75 4.29 4.20 3df0B1 GLU 195 HB2 -0.07 -0.03 0.13 -0.04 2.09 2.08 3df0B1 GLU 195 HB3 -0.01 0.22 0.15 -0.04 1.99 2.31 3df0B1 GLU 195 HG2 -0.03 0.12 0.18 -0.04 2.34 2.56 3df0B1 GLU 195 HG3 -0.05 -0.13 0.04 -0.04 2.34 2.16 3df0B1 LEU 196 H -0.15 0.37 -0.29 -0.55 8.37 7.76 3df0B1 LEU 196 HA -0.20 0.00 0.22 -0.75 4.35 3.62 3df0B1 LEU 196 HB2 -0.21 0.16 0.02 -0.04 1.64 1.57 3df0B1 LEU 196 HB3 -0.41 0.05 0.10 -0.04 1.64 1.33 3df0B1 LEU 196 HG -0.25 0.05 -0.09 -0.04 1.64 1.31 3df0B1 LEU 196 HD13 -0.55 -0.02 -0.12 -0.04 0.93 0.19 3df0B1 LEU 196 HD23 -0.50 -0.02 -0.06 -0.04 0.89 0.26 3df0B1 PRO 197 HA -0.82 -0.01 0.28 -0.51 4.44 3.38 3df0B1 PRO 197 HB2 -0.18 0.08 -0.02 -0.04 2.28 2.11 3df0B1 PRO 197 HB3 -0.39 -0.00 0.04 -0.04 2.02 1.62 3df0B1 PRO 197 HG2 -0.27 0.05 0.04 -0.04 2.03 1.81 3df0B1 PRO 197 HG3 -0.80 -0.02 0.03 -0.04 2.03 1.20 3df0B1 PRO 197 HD2 -0.23 0.23 -0.20 -0.04 3.68 3.44 3df0B1 PRO 197 HD3 -0.40 0.21 0.15 -0.04 3.65 3.57 3df0B1 GLY 198 H -0.06 0.22 -0.45 -0.55 8.43 7.60 3df0B1 GLY 198 HA2 0.16 0.00 0.39 -0.51 4.01 4.04 3df0B1 GLY 198 HA3 0.28 0.10 0.31 -0.51 4.01 4.19 3df0B1 ALA 199 H -0.11 0.45 -0.02 -0.55 8.40 8.17 3df0B1 ALA 199 HA -1.44 0.04 0.32 -0.75 4.34 2.51 3df0B1 ALA 199 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 3df0B1 PHE 200 H 0.13 0.48 -0.06 -0.55 8.34 8.33 3df0B1 PHE 200 HA -0.12 0.05 0.39 -0.75 4.62 4.19 3df0B1 PHE 200 HB2 0.08 0.06 0.04 -0.04 3.15 3.29 3df0B1 PHE 200 HB3 0.11 -0.00 -0.14 -0.04 3.06 2.99 3df0B1 PHE 200 HD2 -0.09 -0.04 -0.14 -0.04 7.28 6.98 3df0B1 PHE 200 HE2 -0.35 0.00 -0.08 -0.04 7.38 6.92 3df0B1 PHE 200 HZ -0.44 -0.01 -0.09 -0.04 7.32 6.73 3df0B1 GLU 201 H 0.18 0.37 -0.02 -0.55 8.60 8.59 3df0B1 GLU 201 HA -0.08 0.47 0.55 -0.75 4.29 4.48 3df0B1 GLU 201 HB2 0.09 0.18 0.19 -0.04 2.09 2.50 3df0B1 GLU 201 HB3 0.05 -0.06 0.00 -0.04 1.99 1.94 3df0B1 GLU 201 HG2 0.36 -0.06 0.09 -0.04 2.34 2.70 3df0B1 GLU 201 HG3 0.31 -0.07 0.17 -0.04 2.34 2.71 3df0B1 ALA 202 H -0.08 0.42 -0.28 -0.55 8.40 7.91 3df0B1 ALA 202 HA -0.00 -0.01 0.43 -0.75 4.34 4.00 3df0B1 ALA 202 HB3 -0.22 0.04 0.14 -0.04 1.41 1.32 3df0B1 ALA 203 H -0.04 0.32 -0.31 -0.55 8.40 7.83 3df0B1 ALA 203 HA 0.06 0.05 0.66 -0.75 4.34 4.36 3df0B1 ALA 203 HB3 -0.02 -0.03 0.15 -0.04 1.41 1.47 3df0B1 GLY 204 H -0.10 0.34 -0.73 -0.55 8.43 7.40 3df0B1 GLY 204 HA2 -0.23 -0.01 0.30 -0.51 4.01 3.57 3df0B1 GLY 204 HA3 -0.33 0.01 0.53 -0.51 4.01 3.72 3df0B1 PHE 205 H -0.01 0.58 -0.22 -0.55 8.34 8.13 3df0B1 PHE 205 HA -0.28 0.13 0.64 -0.75 4.62 4.36 3df0B1 PHE 205 HB2 -0.22 0.02 -0.18 -0.04 3.15 2.73 3df0B1 PHE 205 HB3 -0.13 -0.12 -0.21 -0.04 3.06 2.56 3df0B1 PHE 205 HD2 -0.34 0.01 -0.12 -0.04 7.28 6.79 3df0B1 PHE 205 HE2 -0.29 0.04 -0.14 -0.04 7.38 6.95 3df0B1 PHE 205 HZ -0.27 -0.04 -0.24 -0.04 7.32 6.73 3df0B1 HIS 206 H 0.18 0.16 0.05 -0.55 8.41 8.26 3df0B1 HIS 206 HA 0.10 0.13 0.98 -0.75 4.63 5.09 3df0B1 HIS 206 HB2 0.05 0.05 0.02 -0.04 3.26 3.35 3df0B1 HIS 206 HB3 0.05 -0.03 0.04 -0.04 3.20 3.22 3df0B1 HIS 206 HD2 0.03 -0.00 -0.06 -0.04 6.97 6.90 3df0B1 HIS 206 HE1 0.07 -0.03 -0.02 -0.04 7.75 7.72 3df0B1 LEU 207 H 0.16 0.20 0.11 -0.55 8.37 8.29 3df0B1 LEU 207 HA -0.06 0.22 0.86 -0.75 4.35 4.61 3df0B1 LEU 207 HB2 -1.17 0.03 -0.08 -0.04 1.64 0.38 3df0B1 LEU 207 HB3 -0.40 -0.11 0.07 -0.04 1.64 1.16 3df0B1 LEU 207 HG 0.00 -0.08 -0.40 -0.04 1.64 1.13 3df0B1 LEU 207 HD13 -0.21 0.01 -0.17 -0.04 0.93 0.51 3df0B1 LEU 207 HD23 0.00 0.05 -0.20 -0.04 0.89 0.71 3df0B1 ASN 208 H -0.14 0.07 0.17 -0.55 8.53 8.09 3df0B1 ASN 208 HA -0.05 0.28 0.86 -0.75 4.76 5.09 3df0B1 ASN 208 HB2 -0.17 -0.02 0.18 -0.04 2.88 2.83 3df0B1 ASN 208 HB3 -0.02 0.15 0.09 -0.04 2.79 2.97 3df0B1 ASN 208 HD21 0.11 0.04 0.04 -0.04 7.03 7.18 3df0B1 ASN 208 HD22 0.08 0.14 0.05 -0.04 7.74 7.97 3df0B1 GLN 209 H -0.16 0.23 0.15 -0.55 8.47 8.15 3df0B1 GLN 209 HA 0.15 0.11 0.42 -0.75 4.36 4.29 3df0B1 GLN 209 HB2 -0.01 0.07 0.11 -0.04 2.15 2.28 3df0B1 GLN 209 HB3 -0.11 0.03 0.18 -0.04 2.02 2.08 3df0B1 GLN 209 HG2 -0.12 0.05 0.01 -0.04 2.40 2.30 3df0B1 GLN 209 HG3 -0.23 -0.03 -0.17 -0.04 2.39 1.91 3df0B1 GLN 209 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 3df0B1 GLN 209 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.66 3df0B1 HIS 210 H -0.57 0.08 -0.17 -0.55 8.41 7.20 3df0B1 HIS 210 HA 0.02 0.10 0.30 -0.75 4.63 4.29 3df0B1 HIS 210 HB2 -0.01 -0.03 0.06 -0.04 3.26 3.24 3df0B1 HIS 210 HB3 0.00 0.08 0.03 -0.04 3.20 3.27 3df0B1 HIS 210 HD2 0.01 0.04 0.00 -0.04 6.97 6.98 3df0B1 HIS 210 HE1 0.00 0.06 0.03 -0.04 7.75 7.80 3df0B1 ILE 211 H 0.03 0.04 -0.14 -0.55 8.25 7.63 3df0B1 ILE 211 HA 0.01 0.06 0.37 -0.75 4.18 3.86 3df0B1 ILE 211 HB -0.25 0.07 0.08 -0.04 1.89 1.75 3df0B1 ILE 211 HG12 0.01 -0.13 0.10 -0.04 1.49 1.43 3df0B1 ILE 211 HG13 -0.06 0.02 0.08 -0.04 1.21 1.21 3df0B1 ILE 211 HG23 -0.08 0.02 -0.06 -0.04 0.93 0.77 3df0B1 ILE 211 HD13 0.01 0.03 0.00 -0.04 0.88 0.88 3df0B1 TYR 212 H -0.08 0.42 -0.27 -0.55 8.29 7.82 3df0B1 TYR 212 HA -0.08 0.01 0.29 -0.75 4.56 4.03 3df0B1 TYR 212 HB2 -0.05 0.06 0.15 -0.04 3.06 3.18 3df0B1 TYR 212 HB3 -0.09 0.01 -0.05 -0.04 2.98 2.81 3df0B1 TYR 212 HD2 -0.14 -0.03 -0.17 -0.04 7.15 6.77 3df0B1 TYR 212 HE2 -0.04 0.05 -0.13 -0.04 6.85 6.69 3df0B1 SER 213 H 0.10 0.67 -0.01 -0.55 8.46 8.67 3df0B1 SER 213 HA 0.04 0.01 0.40 -0.75 4.49 4.19 3df0B1 SER 213 HB2 0.07 0.15 0.19 -0.04 3.95 4.31 3df0B1 SER 213 HB3 0.04 -0.03 -0.00 -0.04 3.93 3.90 3df0B1 MET 214 H 0.05 0.50 -0.10 -0.55 8.47 8.38 3df0B1 MET 214 HA 0.04 0.01 0.33 -0.75 4.52 4.14 3df0B1 MET 214 HB2 0.04 0.07 0.06 -0.04 2.15 2.28 3df0B1 MET 214 HB3 0.04 -0.02 0.01 -0.04 2.03 2.02 3df0B1 MET 214 HG2 0.04 -0.03 0.01 -0.04 2.63 2.60 3df0B1 MET 214 HG3 0.05 0.19 0.09 -0.04 2.56 2.85 3df0B1 MET 214 HE3 0.03 0.00 -0.04 -0.04 2.10 2.06 3df0B1 ILE 215 H 0.05 0.65 -0.07 -0.55 8.25 8.33 3df0B1 ILE 215 HA 0.12 -0.01 0.50 -0.75 4.18 4.04 3df0B1 ILE 215 HB 0.03 0.21 0.17 -0.04 1.89 2.27 3df0B1 ILE 215 HG12 0.01 0.13 0.07 -0.04 1.49 1.67 3df0B1 ILE 215 HG13 0.01 -0.08 -0.11 -0.04 1.21 1.00 3df0B1 ILE 215 HG23 -0.08 -0.02 -0.18 -0.04 0.93 0.61 3df0B1 ILE 215 HD13 -0.01 -0.02 -0.04 -0.04 0.88 0.77 3df0B1 ILE 216 H 0.04 0.66 -0.15 -0.55 8.25 8.25 3df0B1 ILE 216 HA 0.03 -0.04 0.27 -0.75 4.18 3.69 3df0B1 ILE 216 HB 0.01 0.14 0.21 -0.04 1.89 2.22 3df0B1 ILE 216 HG12 -0.05 0.01 -0.01 -0.04 1.49 1.40 3df0B1 ILE 216 HG13 -0.05 -0.07 -0.02 -0.04 1.21 1.03 3df0B1 ILE 216 HG23 -0.00 -0.01 -0.08 -0.04 0.93 0.80 3df0B1 ILE 216 HD13 -0.06 -0.02 -0.14 -0.04 0.88 0.62 3df0B1 ARG 217 H 0.04 0.48 -0.03 -0.55 8.46 8.40 3df0B1 ARG 217 HA 0.02 0.02 0.55 -0.75 4.34 4.18 3df0B1 ARG 217 HB2 0.03 -0.03 0.05 -0.04 1.90 1.90 3df0B1 ARG 217 HB3 0.03 0.06 0.10 -0.04 1.80 1.95 3df0B1 ARG 217 HG2 0.01 0.02 -0.04 -0.04 1.67 1.61 3df0B1 ARG 217 HG3 0.01 -0.03 0.04 -0.04 1.67 1.66 3df0B1 ARG 217 HD2 0.02 -0.01 -0.03 -0.04 3.22 3.16 3df0B1 ARG 217 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 3df0B1 ARG 218 H 0.08 0.58 -0.11 -0.55 8.46 8.45 3df0B1 ARG 218 HA -0.04 0.08 0.59 -0.75 4.34 4.22 3df0B1 ARG 218 HB2 0.01 -0.07 0.06 -0.04 1.90 1.86 3df0B1 ARG 218 HB3 0.14 0.07 0.17 -0.04 1.80 2.14 3df0B1 ARG 218 HG2 -0.05 -0.05 -0.05 -0.04 1.67 1.47 3df0B1 ARG 218 HG3 -0.49 0.02 -0.27 -0.04 1.67 0.89 3df0B1 ARG 218 HD2 -0.20 -0.05 0.01 -0.04 3.22 2.93 3df0B1 ARG 218 HD3 -0.10 0.02 0.05 -0.04 3.22 3.16 3df0B1 TYR 219 H 0.20 0.83 0.12 -0.55 8.29 8.88 3df0B1 TYR 219 HA -0.01 0.16 0.94 -0.75 4.56 4.90 3df0B1 TYR 219 HB2 -0.01 0.12 0.00 -0.04 3.06 3.13 3df0B1 TYR 219 HB3 -0.00 -0.11 -0.02 -0.04 2.98 2.81 3df0B1 TYR 219 HD2 -0.02 0.01 -0.00 -0.04 7.15 7.10 3df0B1 TYR 219 HE2 -0.04 -0.04 -0.08 -0.04 6.85 6.65 3df0B1 SER 220 H 0.06 0.38 -0.18 -0.55 8.46 8.17 3df0B1 SER 220 HA 0.06 0.05 0.91 -0.75 4.49 4.76 3df0B1 SER 220 HB2 0.02 0.29 0.01 -0.04 3.95 4.22 3df0B1 SER 220 HB3 0.02 0.00 -0.48 -0.04 3.93 3.43 3df0B1 ASP 221 H 0.02 0.90 0.31 -0.55 8.40 9.08 3df0B1 ASP 221 HA 0.00 0.12 0.66 -0.75 4.63 4.66 3df0B1 ASP 221 HB2 0.01 0.01 0.06 -0.04 2.71 2.75 3df0B1 ASP 221 HB3 0.02 0.07 0.14 -0.04 2.70 2.88 3df0B1 GLU 222 H 0.00 0.29 0.16 -0.55 8.60 8.50 3df0B1 GLU 222 HA 0.00 0.10 0.43 -0.75 4.29 4.07 3df0B1 GLU 222 HB2 0.00 -0.08 -0.16 -0.04 2.09 1.82 3df0B1 GLU 222 HB3 -0.00 0.05 -0.05 -0.04 1.99 1.95 3df0B1 GLU 222 HG2 -0.00 0.06 0.09 -0.04 2.34 2.45 3df0B1 GLU 222 HG3 0.00 -0.06 0.04 -0.04 2.34 2.28 3df0B1 THR 223 H 0.00 0.21 0.02 -0.55 8.28 7.96 3df0B1 THR 223 HA -0.00 0.12 0.60 -0.75 4.39 4.35 3df0B1 THR 223 HB -0.01 -0.01 0.17 -0.04 4.32 4.43 3df0B1 THR 223 HG23 -0.00 0.00 0.01 -0.04 1.22 1.19 3df0B1 GLY 224 H -0.00 0.39 -0.37 -0.55 8.43 7.91 3df0B1 GLY 224 HA2 -0.00 0.08 0.20 -0.51 4.01 3.78 3df0B1 GLY 224 HA3 -0.01 0.06 0.78 -0.51 4.01 4.33 3df0B1 ASN 225 H -0.00 0.07 -0.17 -0.55 8.53 7.88 3df0B1 ASN 225 HA -0.02 0.13 0.41 -0.75 4.76 4.52 3df0B1 ASN 225 HB2 0.00 -0.01 0.03 -0.04 2.88 2.87 3df0B1 ASN 225 HB3 0.00 0.00 -0.10 -0.04 2.79 2.65 3df0B1 ASN 225 HD21 -0.02 0.02 -0.03 -0.04 7.03 6.97 3df0B1 ASN 225 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 3df0B1 MET 226 H 0.02 0.24 0.08 -0.55 8.47 8.26 3df0B1 MET 226 HA 0.07 0.04 0.96 -0.75 4.52 4.83 3df0B1 MET 226 HB2 0.04 0.07 -0.18 -0.04 2.15 2.04 3df0B1 MET 226 HB3 0.07 0.05 0.17 -0.04 2.03 2.29 3df0B1 MET 226 HG2 0.16 -0.03 -0.15 -0.04 2.63 2.57 3df0B1 MET 226 HG3 0.13 0.18 -0.21 -0.04 2.56 2.62 3df0B1 MET 226 HE3 -0.02 0.00 -0.20 -0.04 2.10 1.84 3df0B1 ASP 227 H 0.08 0.14 0.17 -0.55 8.40 8.24 3df0B1 ASP 227 HA 0.13 0.18 0.40 -0.75 4.63 4.59 3df0B1 ASP 227 HB2 0.05 0.11 0.18 -0.04 2.71 3.01 3df0B1 ASP 227 HB3 0.03 -0.35 0.00 -0.04 2.70 2.33 3df0B1 PHE 228 H 0.17 0.51 0.36 -0.55 8.34 8.82 3df0B1 PHE 228 HA -0.33 0.21 0.87 -0.75 4.62 4.62 3df0B1 PHE 228 HB2 -0.35 0.16 0.08 -0.04 3.15 3.00 3df0B1 PHE 228 HB3 -0.14 -0.04 0.09 -0.04 3.06 2.93 3df0B1 PHE 228 HD2 -0.97 -0.02 -0.07 -0.04 7.28 6.18 3df0B1 PHE 228 HE2 0.04 0.02 -0.06 -0.04 7.38 7.34 3df0B1 PHE 228 HZ 0.02 0.04 -0.07 -0.04 7.32 7.26 3df0B1 ASP 229 H -0.10 0.12 0.14 -0.55 8.40 8.00 3df0B1 ASP 229 HA -0.77 0.12 0.37 -0.75 4.63 3.60 3df0B1 ASP 229 HB2 -1.38 0.01 -0.04 -0.04 2.71 1.26 3df0B1 ASP 229 HB3 -1.18 -0.01 -0.05 -0.04 2.70 1.42 3df0B1 ASN 230 H -0.07 0.02 -0.42 -0.55 8.53 7.52 3df0B1 ASN 230 HA 0.05 0.05 0.32 -0.75 4.76 4.43 3df0B1 ASN 230 HB2 0.10 -0.01 -0.03 -0.04 2.88 2.90 3df0B1 ASN 230 HB3 0.20 0.19 0.01 -0.04 2.79 3.14 3df0B1 ASN 230 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 3df0B1 ASN 230 HD22 0.03 0.12 0.05 -0.04 7.74 7.90 3df0B1 PHE 231 H 0.11 0.25 -0.42 -0.55 8.34 7.73 3df0B1 PHE 231 HA -0.07 0.04 0.35 -0.75 4.62 4.19 3df0B1 PHE 231 HB2 0.13 0.07 0.09 -0.04 3.15 3.40 3df0B1 PHE 231 HB3 -0.12 0.11 0.22 -0.04 3.06 3.22 3df0B1 PHE 231 HD2 -0.13 -0.01 -0.09 -0.04 7.28 7.01 3df0B1 PHE 231 HE2 0.16 0.06 -0.11 -0.04 7.38 7.45 3df0B1 PHE 231 HZ 0.13 0.04 -0.13 -0.04 7.32 7.32 3df0B1 ILE 232 H -0.17 0.41 -0.30 -0.55 8.25 7.64 3df0B1 ILE 232 HA -0.35 0.09 0.46 -0.75 4.18 3.63 3df0B1 ILE 232 HB -0.11 0.09 0.15 -0.04 1.89 1.97 3df0B1 ILE 232 HG12 -0.38 0.00 -0.08 -0.04 1.49 1.00 3df0B1 ILE 232 HG13 -1.07 -0.03 -0.08 -0.04 1.21 -0.00 3df0B1 ILE 232 HG23 0.20 -0.01 -0.16 -0.04 0.93 0.92 3df0B1 ILE 232 HD13 0.15 0.00 -0.04 -0.04 0.88 0.95 3df0B1 SER 233 H -0.04 0.58 0.00 -0.55 8.46 8.46 3df0B1 SER 233 HA 0.05 -0.00 0.30 -0.75 4.49 4.08 3df0B1 SER 233 HB2 0.06 0.13 0.16 -0.04 3.95 4.26 3df0B1 SER 233 HB3 0.14 0.11 0.06 -0.04 3.93 4.20 3df0B1 CYS 234 H -0.22 0.36 -0.57 -0.55 8.50 7.52 3df0B1 CYS 234 HA -0.47 0.02 0.38 -0.75 4.58 3.76 3df0B1 CYS 234 HB2 -0.95 0.07 0.07 -0.04 2.97 2.12 3df0B1 CYS 234 HB3 -0.44 0.11 0.10 -0.04 2.97 2.69 3df0B1 LEU 235 H -0.77 0.47 -0.10 -0.55 8.37 7.42 3df0B1 LEU 235 HA -1.12 -0.02 0.38 -0.75 4.35 2.84 3df0B1 LEU 235 HB2 -1.77 0.08 0.18 -0.04 1.64 0.09 3df0B1 LEU 235 HB3 -2.66 -0.02 0.02 -0.04 1.64 -1.07 3df0B1 LEU 235 HG -1.31 0.09 0.09 -0.04 1.64 0.47 3df0B1 LEU 235 HD13 -1.67 -0.01 -0.02 -0.04 0.93 -0.81 3df0B1 LEU 235 HD23 -1.79 -0.02 0.00 -0.04 0.89 -0.96 3df0B1 VAL 236 H -0.43 0.54 -0.34 -0.55 8.24 7.46 3df0B1 VAL 236 HA 0.21 0.04 0.38 -0.75 4.13 4.00 3df0B1 VAL 236 HB 0.02 0.10 0.08 -0.04 2.12 2.27 3df0B1 VAL 236 HG13 0.14 -0.02 -0.11 -0.04 0.97 0.93 3df0B1 VAL 236 HG23 0.36 0.02 -0.03 -0.04 0.95 1.26 3df0B1 ARG 237 H -0.14 0.38 -0.17 -0.55 8.46 7.97 3df0B1 ARG 237 HA 0.03 0.10 0.69 -0.75 4.34 4.41 3df0B1 ARG 237 HB2 0.02 -0.04 0.09 -0.04 1.90 1.93 3df0B1 ARG 237 HB3 0.02 0.00 0.03 -0.04 1.80 1.81 3df0B1 ARG 237 HG2 -0.10 0.18 0.13 -0.04 1.67 1.83 3df0B1 ARG 237 HG3 -0.01 -0.04 -0.06 -0.04 1.67 1.52 3df0B1 ARG 237 HD2 0.14 -0.04 0.00 -0.04 3.22 3.28 3df0B1 ARG 237 HD3 0.06 -0.07 0.02 -0.04 3.22 3.19 3df0B1 LEU 238 H -0.32 0.56 -0.03 -0.55 8.37 8.03 3df0B1 LEU 238 HA -0.09 0.01 0.58 -0.75 4.35 4.10 3df0B1 LEU 238 HB2 -0.84 0.09 0.15 -0.04 1.64 0.99 3df0B1 LEU 238 HB3 -1.17 0.03 -0.06 -0.04 1.64 0.41 3df0B1 LEU 238 HG -0.95 -0.02 -0.06 -0.04 1.64 0.57 3df0B1 LEU 238 HD13 -0.11 -0.01 -0.02 -0.04 0.93 0.75 3df0B1 LEU 238 HD23 -0.36 -0.01 -0.07 -0.04 0.89 0.41 3df0B1 ASP 239 H -0.11 0.69 -0.12 -0.55 8.40 8.32 3df0B1 ASP 239 HA 0.39 -0.00 0.24 -0.75 4.63 4.50 3df0B1 ASP 239 HB2 0.34 0.07 0.13 -0.04 2.71 3.21 3df0B1 ASP 239 HB3 0.29 0.14 0.11 -0.04 2.70 3.20 3df0B1 ALA 240 H 0.11 0.29 -0.34 -0.55 8.40 7.92 3df0B1 ALA 240 HA 0.14 0.05 0.45 -0.75 4.34 4.23 3df0B1 ALA 240 HB3 0.10 0.03 0.12 -0.04 1.41 1.62 3df0B1 MET 241 H 0.10 0.61 0.08 -0.55 8.47 8.72 3df0B1 MET 241 HA 0.09 0.02 0.34 -0.75 4.52 4.23 3df0B1 MET 241 HB2 0.10 0.08 0.11 -0.04 2.15 2.39 3df0B1 MET 241 HB3 0.08 -0.07 0.10 -0.04 2.03 2.11 3df0B1 MET 241 HG2 0.04 0.27 0.17 -0.04 2.63 3.07 3df0B1 MET 241 HG3 0.03 -0.07 0.06 -0.04 2.56 2.54 3df0B1 MET 241 HE3 0.02 -0.02 0.08 -0.04 2.10 2.14 3df0B1 PHE 242 H 0.31 0.44 -0.62 -0.55 8.34 7.91 3df0B1 PHE 242 HA 0.09 0.01 0.49 -0.75 4.62 4.45 3df0B1 PHE 242 HB2 0.20 0.12 -0.01 -0.04 3.15 3.42 3df0B1 PHE 242 HB3 0.09 0.16 -0.02 -0.04 3.06 3.25 3df0B1 PHE 242 HD2 0.02 -0.00 -0.13 -0.04 7.28 7.13 3df0B1 PHE 242 HE2 -0.07 -0.03 0.01 -0.04 7.38 7.26 3df0B1 PHE 242 HZ -0.08 0.01 0.03 -0.04 7.32 7.23 3df0B1 ARG 243 H 0.22 0.54 -0.09 -0.55 8.46 8.57 3df0B1 ARG 243 HA 0.15 0.06 0.62 -0.75 4.34 4.41 3df0B1 ARG 243 HB2 0.14 0.23 0.27 -0.04 1.90 2.49 3df0B1 ARG 243 HB3 0.08 -0.06 -0.03 -0.04 1.80 1.75 3df0B1 ARG 243 HG2 0.18 -0.06 0.04 -0.04 1.67 1.79 3df0B1 ARG 243 HG3 0.22 0.14 0.06 -0.04 1.67 2.04 3df0B1 ARG 243 HD2 0.08 -0.06 0.01 -0.04 3.22 3.21 3df0B1 ARG 243 HD3 0.23 -0.03 -0.00 -0.04 3.22 3.38 3df0B1 ALA 244 H 0.11 0.58 0.05 -0.55 8.40 8.59 3df0B1 ALA 244 HA 0.02 0.04 0.39 -0.75 4.34 4.04 3df0B1 ALA 244 HB3 0.05 0.02 0.06 -0.04 1.41 1.50 3df0B1 PHE 245 H 0.17 0.54 -0.25 -0.55 8.34 8.24 3df0B1 PHE 245 HA -0.03 -0.01 0.27 -0.75 4.62 4.09 3df0B1 PHE 245 HB2 -0.07 0.17 0.14 -0.04 3.15 3.36 3df0B1 PHE 245 HB3 -0.23 0.06 0.08 -0.04 3.06 2.93 3df0B1 PHE 245 HD2 -0.12 0.04 -0.11 -0.04 7.28 7.06 3df0B1 PHE 245 HE2 -0.05 -0.02 -0.10 -0.04 7.38 7.16 3df0B1 PHE 245 HZ -0.04 0.13 -0.37 -0.04 7.32 7.00 3df0B1 ARG 246 H 0.03 0.40 -0.33 -0.55 8.46 8.01 3df0B1 ARG 246 HA -0.06 -0.05 0.40 -0.75 4.34 3.87 3df0B1 ARG 246 HB2 -0.03 0.16 0.23 -0.04 1.90 2.22 3df0B1 ARG 246 HB3 0.02 0.19 0.23 -0.04 1.80 2.20 3df0B1 ARG 246 HG2 0.00 -0.01 -0.16 -0.04 1.67 1.47 3df0B1 ARG 246 HG3 -0.00 -0.05 0.04 -0.04 1.67 1.61 3df0B1 ARG 246 HD2 0.10 0.06 0.05 -0.04 3.22 3.39 3df0B1 ARG 246 HD3 0.06 -0.03 0.01 -0.04 3.22 3.22 3df0B1 SER 247 H -0.01 0.88 -0.11 -0.55 8.46 8.67 3df0B1 SER 247 HA -0.03 -0.05 0.33 -0.75 4.49 3.98 3df0B1 SER 247 HB2 -0.01 -0.07 0.11 -0.04 3.95 3.94 3df0B1 SER 247 HB3 -0.01 0.16 0.19 -0.04 3.93 4.23 3df0B1 LEU 248 H -0.17 0.45 -0.85 -0.55 8.37 7.25 3df0B1 LEU 248 HA -0.10 0.10 0.88 -0.75 4.35 4.47 3df0B1 LEU 248 HB2 -0.25 0.07 0.03 -0.04 1.64 1.45 3df0B1 LEU 248 HB3 -0.14 -0.14 0.14 -0.04 1.64 1.46 3df0B1 LEU 248 HG -0.07 0.20 -0.27 -0.04 1.64 1.46 3df0B1 LEU 248 HD13 -0.03 -0.03 -0.08 -0.04 0.93 0.75 3df0B1 LEU 248 HD23 -0.05 0.06 -0.02 -0.04 0.89 0.84 3df0B1 ASP 249 H -0.27 0.49 0.18 -0.55 8.40 8.26 3df0B1 ASP 249 HA -0.23 -0.03 0.50 -0.75 4.63 4.12 3df0B1 ASP 249 HB2 -0.36 0.08 0.03 -0.04 2.71 2.42 3df0B1 ASP 249 HB3 -0.12 0.13 0.23 -0.04 2.70 2.90 3df0B1 LYS 250 H -0.10 0.69 -0.33 -0.55 8.42 8.12 3df0B1 LYS 250 HA -0.05 0.15 0.52 -0.75 4.32 4.19 3df0B1 LYS 250 HB2 -0.06 0.04 0.13 -0.04 1.87 1.94 3df0B1 LYS 250 HB3 -0.04 -0.02 0.00 -0.04 1.79 1.70 3df0B1 LYS 250 HG2 -0.03 -0.02 0.01 -0.04 1.46 1.37 3df0B1 LYS 250 HG3 -0.05 0.05 -0.15 -0.04 1.46 1.26 3df0B1 LYS 250 HD2 -0.05 0.04 0.05 -0.04 1.69 1.69 3df0B1 LYS 250 HD3 -0.03 -0.06 0.02 -0.04 1.68 1.57 3df0B1 LYS 250 HE2 -0.03 -0.07 0.01 -0.04 2.99 2.87 3df0B1 LYS 250 HE3 -0.04 0.05 -0.03 -0.04 2.99 2.93 3df0B1 ASN 251 H -0.07 0.15 0.02 -0.55 8.53 8.09 3df0B1 ASN 251 HA -0.03 0.14 0.53 -0.75 4.76 4.65 3df0B1 ASN 251 HB2 -0.03 0.01 0.14 -0.04 2.88 2.96 3df0B1 ASN 251 HB3 -0.04 0.04 0.14 -0.04 2.79 2.89 3df0B1 ASN 251 HD21 -0.07 0.24 0.19 -0.04 7.03 7.35 3df0B1 ASN 251 HD22 -0.05 -0.04 0.09 -0.04 7.74 7.70 3df0B1 GLY 252 H -0.05 0.22 -0.90 -0.55 8.43 7.15 3df0B1 GLY 252 HA2 -0.02 0.14 0.29 -0.51 4.01 3.91 3df0B1 GLY 252 HA3 -0.01 0.11 0.30 -0.51 4.01 3.89 3df0B1 THR 253 H -0.03 -0.03 -1.01 -0.55 8.28 6.66 3df0B1 THR 253 HA 0.01 0.12 0.11 -0.75 4.39 3.88 3df0B1 THR 253 HB 0.00 0.01 0.06 -0.04 4.32 4.36 3df0B1 THR 253 HG23 -0.01 0.06 0.02 -0.04 1.22 1.26 3df0B1 GLY 254 H 0.02 0.07 -0.79 -0.55 8.43 7.19 3df0B1 GLY 254 HA2 0.21 0.01 0.21 -0.51 4.01 3.92 3df0B1 GLY 254 HA3 0.10 0.11 0.54 -0.51 4.01 4.25 3df0B1 GLN 255 H -0.01 0.00 -0.30 -0.55 8.47 7.62 3df0B1 GLN 255 HA 0.21 0.09 0.59 -0.75 4.36 4.50 3df0B1 GLN 255 HB2 0.05 0.15 -0.53 -0.04 2.15 1.78 3df0B1 GLN 255 HB3 0.01 -0.06 -0.07 -0.04 2.02 1.86 3df0B1 GLN 255 HG2 0.02 -0.03 -0.12 -0.04 2.40 2.23 3df0B1 GLN 255 HG3 0.09 0.02 0.08 -0.04 2.39 2.53 3df0B1 GLN 255 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.88 3df0B1 GLN 255 HE22 0.00 -0.03 -0.05 -0.04 7.69 7.57 3df0B1 ILE 256 H -0.00 0.19 0.05 -0.55 8.25 7.94 3df0B1 ILE 256 HA -0.15 0.16 0.82 -0.75 4.18 4.26 3df0B1 ILE 256 HB -0.22 0.09 -0.02 -0.04 1.89 1.69 3df0B1 ILE 256 HG12 0.05 -0.04 -0.03 -0.04 1.49 1.43 3df0B1 ILE 256 HG13 -0.02 -0.02 -0.51 -0.04 1.21 0.62 3df0B1 ILE 256 HG23 -0.94 0.03 -0.29 -0.04 0.93 -0.31 3df0B1 ILE 256 HD13 -0.05 0.01 -0.14 -0.04 0.88 0.67 3df0B1 GLN 257 H -0.07 0.21 0.19 -0.55 8.47 8.25 3df0B1 GLN 257 HA -0.04 0.18 0.82 -0.75 4.36 4.56 3df0B1 GLN 257 HB2 -0.04 0.01 0.03 -0.04 2.15 2.11 3df0B1 GLN 257 HB3 -0.04 0.05 0.03 -0.04 2.02 2.02 3df0B1 GLN 257 HG2 -0.05 -0.05 0.12 -0.04 2.40 2.39 3df0B1 GLN 257 HG3 -0.04 -0.01 -0.00 -0.04 2.39 2.30 3df0B1 GLN 257 HE21 -0.03 0.00 -0.02 -0.04 6.97 6.89 3df0B1 GLN 257 HE22 -0.03 -0.01 -0.02 -0.04 7.69 7.58 3df0B1 VAL 258 H -0.06 0.27 0.16 -0.55 8.24 8.07 3df0B1 VAL 258 HA 0.00 0.17 0.83 -0.75 4.13 4.38 3df0B1 VAL 258 HB 0.11 -0.06 -0.02 -0.04 2.12 2.11 3df0B1 VAL 258 HG13 0.08 0.02 -0.29 -0.04 0.97 0.73 3df0B1 VAL 258 HG23 0.01 0.01 -0.17 -0.04 0.95 0.76 3df0B1 ASN 259 H 0.04 0.06 0.11 -0.55 8.53 8.19 3df0B1 ASN 259 HA -0.02 0.32 0.96 -0.75 4.76 5.26 3df0B1 ASN 259 HB2 0.01 -0.09 0.19 -0.04 2.88 2.95 3df0B1 ASN 259 HB3 -0.00 0.12 0.00 -0.04 2.79 2.86 3df0B1 ASN 259 HD21 0.01 0.04 0.02 -0.04 7.03 7.07 3df0B1 ASN 259 HD22 0.00 0.09 0.01 -0.04 7.74 7.81 3df0B1 ILE 260 H 0.03 0.18 0.13 -0.55 8.25 8.04 3df0B1 ILE 260 HA 0.13 0.12 0.25 -0.75 4.18 3.94 3df0B1 ILE 260 HB 0.04 0.05 0.14 -0.04 1.89 2.08 3df0B1 ILE 260 HG12 0.06 0.04 0.01 -0.04 1.49 1.56 3df0B1 ILE 260 HG13 0.09 0.01 -0.14 -0.04 1.21 1.13 3df0B1 ILE 260 HG23 0.04 0.01 0.09 -0.04 0.93 1.03 3df0B1 ILE 260 HD13 0.16 0.01 0.03 -0.04 0.88 1.04 3df0B1 GLN 261 H 0.06 0.09 -0.01 -0.55 8.47 8.06 3df0B1 GLN 261 HA 0.05 0.09 0.46 -0.75 4.36 4.20 3df0B1 GLN 261 HB2 0.03 -0.07 0.12 -0.04 2.15 2.19 3df0B1 GLN 261 HB3 0.03 0.08 0.05 -0.04 2.02 2.14 3df0B1 GLN 261 HG2 0.03 0.00 0.07 -0.04 2.40 2.46 3df0B1 GLN 261 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 3df0B1 GLN 261 HE21 0.01 0.05 -0.01 -0.04 6.97 6.98 3df0B1 GLN 261 HE22 0.01 -0.03 0.00 -0.04 7.69 7.64 3df0B1 GLU 262 H 0.06 0.03 -0.13 -0.55 8.60 8.01 3df0B1 GLU 262 HA 0.02 0.05 0.15 -0.75 4.29 3.75 3df0B1 GLU 262 HB2 0.08 -0.15 0.11 -0.04 2.09 2.09 3df0B1 GLU 262 HB3 0.06 0.12 0.01 -0.04 1.99 2.14 3df0B1 GLU 262 HG2 0.01 0.12 0.05 -0.04 2.34 2.48 3df0B1 GLU 262 HG3 0.02 -0.07 0.07 -0.04 2.34 2.32 3df0B1 TRP 263 H 0.28 0.40 -0.58 -0.55 7.97 7.52 3df0B1 TRP 263 HA -0.01 0.01 0.27 -0.75 4.62 4.13 3df0B1 TRP 263 HB2 -0.00 0.01 -0.04 -0.04 3.23 3.15 3df0B1 TRP 263 HB3 -0.00 0.15 0.17 -0.04 3.23 3.50 3df0B1 TRP 263 HD1 0.00 -0.02 -0.06 -0.04 7.22 7.10 3df0B1 TRP 263 HE1 0.01 -0.02 -0.07 -0.04 10.20 10.09 3df0B1 TRP 263 HE3 0.01 -0.01 -0.06 -0.04 7.59 7.49 3df0B1 TRP 263 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 3df0B1 TRP 263 HZ3 0.03 0.01 -0.06 -0.04 7.13 7.07 3df0B1 TRP 263 HH2 0.02 -0.00 -0.04 -0.04 7.19 7.13 3df0B1 LEU 264 H 0.16 0.55 0.19 -0.55 8.37 8.72 3df0B1 LEU 264 HA -0.22 -0.01 0.56 -0.75 4.35 3.93 3df0B1 LEU 264 HB2 0.04 0.17 0.29 -0.04 1.64 2.11 3df0B1 LEU 264 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.62 3df0B1 LEU 264 HG 0.00 -0.01 0.04 -0.04 1.64 1.63 3df0B1 LEU 264 HD13 0.03 -0.01 0.01 -0.04 0.93 0.93 3df0B1 LEU 264 HD23 0.07 -0.01 -0.02 -0.04 0.89 0.89 3df0B1 GLN 265 H -0.03 0.41 -0.09 -0.55 8.47 8.22 3df0B1 GLN 265 HA -0.10 0.01 0.28 -0.75 4.36 3.79 3df0B1 GLN 265 HB2 -0.04 -0.07 -0.09 -0.04 2.15 1.90 3df0B1 GLN 265 HB3 -0.10 0.10 -0.11 -0.04 2.02 1.87 3df0B1 GLN 265 HG2 -0.08 0.01 -0.08 -0.04 2.40 2.21 3df0B1 GLN 265 HG3 -0.12 0.05 0.01 -0.04 2.39 2.29 3df0B1 GLN 265 HE21 0.00 -0.04 -0.04 -0.04 6.97 6.85 3df0B1 GLN 265 HE22 -0.01 -0.03 -0.10 -0.04 7.69 7.51 3df0B1 LEU 266 H -0.15 0.49 -0.34 -0.55 8.37 7.82 3df0B1 LEU 266 HA -0.36 0.09 0.51 -0.75 4.35 3.83 3df0B1 LEU 266 HB2 -0.07 0.22 0.10 -0.04 1.64 1.86 3df0B1 LEU 266 HB3 -0.09 -0.07 -0.01 -0.04 1.64 1.42 3df0B1 LEU 266 HG 0.00 -0.05 -0.06 -0.04 1.64 1.49 3df0B1 LEU 266 HD13 -0.09 -0.00 -0.03 -0.04 0.93 0.76 3df0B1 LEU 266 HD23 -0.03 -0.02 -0.04 -0.04 0.89 0.76 3df0B1 THR 267 H -0.29 0.40 -0.15 -0.55 8.28 7.70 3df0B1 THR 267 HA -0.19 0.17 1.18 -0.75 4.39 4.80 3df0B1 THR 267 HB -0.45 -0.11 0.11 -0.04 4.32 3.82 3df0B1 THR 267 HG23 -0.74 -0.02 -0.10 -0.04 1.22 0.32 3df0B1 MET 268 H -0.14 0.91 0.18 -0.55 8.47 8.88 3df0B1 MET 268 HA -0.01 0.07 0.66 -0.75 4.52 4.49 3df0B1 MET 268 HB2 0.02 0.10 0.05 -0.04 2.15 2.28 3df0B1 MET 268 HB3 0.07 -0.04 0.17 -0.04 2.03 2.19 3df0B1 MET 268 HG2 -0.08 -0.03 0.06 -0.04 2.63 2.53 3df0B1 MET 268 HG3 -0.01 -0.08 0.01 -0.04 2.56 2.44 3df0B1 MET 268 HE3 -0.02 0.03 -0.01 -0.04 2.10 2.06 3df0B1 TYR 269 H 0.10 0.43 -0.61 -0.55 8.29 7.67 3df0B1 TYR 269 HA -0.02 0.11 0.72 -0.75 4.56 4.61 3df0B1 TYR 269 HB2 -0.05 0.06 -0.30 -0.04 3.06 2.73 3df0B1 TYR 269 HB3 -0.01 -0.07 -0.17 -0.04 2.98 2.69 3df0B1 TYR 269 HD2 -0.02 0.08 -0.63 -0.04 7.15 6.54 3df0B1 TYR 269 HE2 -0.01 0.04 -0.06 -0.04 6.85 6.79 3df0B1 SER 270 H 0.07 0.15 0.04 -0.55 8.46 8.18 3df0B1 SER 270 HA 0.04 0.09 0.52 -0.75 4.49 4.38 3df0B1 SER 270 HB2 0.00 0.09 0.14 -0.04 3.95 4.14 3df0B1 SER 270 HB3 0.02 -0.01 0.06 -0.04 3.93 3.96