============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. PHE 2 1.000 76.710 -86.319 96.663 -99.200 -91.000 PHE 31 1.000 81.156 -95.855 100.519 -99.200 -91.000 PHE 36 1.000 78.873 -91.252 105.003 -99.200 -91.000 PHE 38 1.000 72.161 -90.498 113.279 -99.200 -91.000 PHE 42 1.000 63.601 -81.460 118.210 -99.200 -91.000 HIS 51 0.900 43.717 -90.784 116.822 -99.200 -91.000 PHE 53 1.000 57.575 -91.867 117.881 -99.200 -91.000 HIS 56 0.900 60.369 -91.611 122.793 -99.200 -91.000 TYR 60 0.840 65.188 -90.443 124.481 -99.200 -91.000 PHE 72 1.000 78.361 -95.196 116.900 -99.200 -91.000 HIS 81 0.900 59.657 -79.231 114.570 -99.200 -91.000 TRP 84 1.040 60.026 -72.871 121.544 -99.200 -91.000 TRP6 84 1.020 60.786 -74.935 122.432 -99.200 -91.000 PHE 101 1.000 53.860 -79.128 105.322 -99.200 -91.000 PHE 126 1.000 54.764 -73.680 100.813 -99.200 -91.000 TRP 130 1.040 60.650 -69.125 89.917 -99.200 -91.000 TRP6 130 1.020 60.563 -70.836 88.282 -99.200 -91.000 PHE 141 1.000 68.509 -58.079 107.278 -99.200 -91.000 TYR 148 0.840 74.890 -77.397 103.193 -99.200 -91.000 PHE 156 1.000 51.873 -83.921 88.433 -99.200 -91.000 TYR 158 0.840 43.070 -82.037 95.308 -99.200 -91.000 PHE 165 1.000 65.351 -85.131 89.603 -99.200 -91.000 TRP 174 1.040 68.939 -69.149 94.993 -99.200 -91.000 TRP6 174 1.020 68.181 -68.351 92.903 -99.200 -91.000 TYR 179 0.840 66.261 -86.387 95.155 -99.200 -91.000 HIS 183 0.900 60.917 -86.485 104.050 -99.200 -91.000 PHE 195 1.000 58.280 -95.271 91.075 -99.200 -91.000 PHE 197 1.000 70.193 -97.249 93.175 -99.200 -91.000 PHE 212 1.000 67.032 -85.836 104.753 -99.200 -91.000 HIS 216 0.900 63.568 -98.752 111.503 -99.200 -91.000 TYR 252 0.840 79.891 -85.509 80.415 -99.200 -91.000 TYR 253 0.840 77.533 -82.707 88.367 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2nxiE1 LYS 3 HA 0.11 -0.06 0.27 -0.75 4.32 3.89 2nxiE1 LYS 3 HB2 0.07 -0.04 0.05 -0.04 1.87 1.90 2nxiE1 LYS 3 HB3 0.07 -0.06 0.02 -0.04 1.79 1.78 2nxiE1 LYS 3 HG2 0.08 -0.05 -0.27 -0.04 1.46 1.19 2nxiE1 LYS 3 HG3 0.10 0.43 0.02 -0.04 1.46 1.97 2nxiE1 LYS 3 HD2 0.07 -0.06 -0.10 -0.04 1.69 1.56 2nxiE1 LYS 3 HD3 0.10 -0.02 -0.32 -0.04 1.68 1.39 2nxiE1 LYS 3 HE2 0.07 -0.05 -0.03 -0.04 2.99 2.93 2nxiE1 LYS 3 HE3 0.07 -0.04 -0.06 -0.04 2.99 2.92 2nxiE1 PHE 4 H 0.22 0.13 0.15 -0.55 8.34 8.29 2nxiE1 PHE 4 HA 0.02 0.20 0.61 -0.75 4.62 4.70 2nxiE1 PHE 4 HB2 0.01 0.01 0.09 -0.04 3.15 3.22 2nxiE1 PHE 4 HB3 -0.03 -0.07 0.06 -0.04 3.06 2.98 2nxiE1 PHE 4 HD2 -0.03 0.01 -0.13 -0.04 7.28 7.10 2nxiE1 PHE 4 HE2 -0.01 0.15 -0.10 -0.04 7.38 7.38 2nxiE1 PHE 4 HZ 0.03 -0.11 -0.20 -0.04 7.32 7.01 2nxiE1 LEU 5 H -0.51 0.58 0.45 -0.55 8.37 8.34 2nxiE1 LEU 5 HA -0.21 0.24 0.78 -0.75 4.35 4.40 2nxiE1 LEU 5 HB2 -0.18 0.12 0.13 -0.04 1.64 1.67 2nxiE1 LEU 5 HB3 -0.36 -0.13 0.11 -0.04 1.64 1.22 2nxiE1 LEU 5 HG -0.15 0.10 -0.05 -0.04 1.64 1.49 2nxiE1 LEU 5 HD13 -0.45 -0.03 -0.16 -0.04 0.93 0.25 2nxiE1 LEU 5 HD23 -0.24 -0.05 -0.28 -0.04 0.89 0.28 2nxiE1 VAL 6 H -0.32 0.57 0.08 -0.55 8.24 8.02 2nxiE1 VAL 6 HA -0.32 0.17 0.97 -0.75 4.13 4.19 2nxiE1 VAL 6 HB -0.87 0.03 -0.02 -0.04 2.12 1.22 2nxiE1 VAL 6 HG13 -0.36 -0.04 -0.23 -0.04 0.97 0.31 2nxiE1 VAL 6 HG23 -0.18 -0.00 -0.27 -0.04 0.95 0.46 2nxiE1 ILE 7 H -0.18 0.60 0.19 -0.55 8.25 8.31 2nxiE1 ILE 7 HA -0.12 0.23 0.71 -0.75 4.18 4.25 2nxiE1 ILE 7 HB 0.08 -0.18 0.17 -0.04 1.89 1.93 2nxiE1 ILE 7 HG12 -0.15 0.01 -0.14 -0.04 1.49 1.16 2nxiE1 ILE 7 HG13 -0.02 -0.07 -0.20 -0.04 1.21 0.88 2nxiE1 ILE 7 HG23 0.04 0.00 -0.20 -0.04 0.93 0.74 2nxiE1 ILE 7 HD13 -0.13 0.01 -0.21 -0.04 0.88 0.50 2nxiE1 ALA 8 H -0.15 0.38 0.27 -0.55 8.40 8.36 2nxiE1 ALA 8 HA -0.36 0.35 1.00 -0.75 4.34 4.57 2nxiE1 ALA 8 HB3 -0.09 -0.03 -0.03 -0.04 1.41 1.22 2nxiE1 GLY 9 H -0.28 0.23 0.30 -0.55 8.43 8.13 2nxiE1 GLY 9 HA2 -0.56 -0.02 0.33 -0.51 4.01 3.24 2nxiE1 GLY 9 HA3 -0.84 0.36 0.92 -0.51 4.01 3.95 2nxiE1 MET 10 H -0.34 0.27 0.24 -0.55 8.47 8.09 2nxiE1 MET 10 HA -0.06 0.32 0.98 -0.75 4.52 5.01 2nxiE1 MET 10 HB2 0.01 -0.02 0.09 -0.04 2.15 2.19 2nxiE1 MET 10 HB3 0.06 -0.03 0.05 -0.04 2.03 2.07 2nxiE1 MET 10 HG2 0.08 -0.05 -0.00 -0.04 2.63 2.62 2nxiE1 MET 10 HG3 0.05 0.08 0.16 -0.04 2.56 2.81 2nxiE1 MET 10 HE3 -0.23 0.03 -0.02 -0.04 2.10 1.83 2nxiE1 ASN 11 H 0.01 0.19 0.12 -0.55 8.53 8.30 2nxiE1 ASN 11 HA 0.05 0.05 0.26 -0.75 4.76 4.35 2nxiE1 ASN 11 HB2 0.02 0.03 0.05 -0.04 2.88 2.94 2nxiE1 ASN 11 HB3 0.06 -0.05 0.10 -0.04 2.79 2.86 2nxiE1 ASN 11 HD21 0.12 -0.03 -0.14 -0.04 7.03 6.94 2nxiE1 ASN 11 HD22 0.14 0.00 -0.07 -0.04 7.74 7.76 2nxiE1 ALA 12 H 0.11 0.11 -0.11 -0.55 8.40 7.97 2nxiE1 ALA 12 HA 0.12 0.22 0.91 -0.75 4.34 4.84 2nxiE1 ALA 12 HB3 0.25 0.00 -0.21 -0.04 1.41 1.41 2nxiE1 ILE 13 H 0.20 0.70 0.14 -0.55 8.25 8.74 2nxiE1 ILE 13 HA 0.23 -0.01 0.43 -0.75 4.18 4.08 2nxiE1 ILE 13 HB 0.31 -0.01 0.16 -0.04 1.89 2.32 2nxiE1 ILE 13 HG12 0.23 0.01 -0.18 -0.04 1.49 1.52 2nxiE1 ILE 13 HG13 0.21 0.10 -0.39 -0.04 1.21 1.08 2nxiE1 ILE 13 HG23 0.39 -0.00 -0.21 -0.04 0.93 1.06 2nxiE1 ILE 13 HD13 0.27 0.01 -0.17 -0.04 0.88 0.95 2nxiE1 GLU 14 H 0.19 0.14 0.25 -0.55 8.60 8.63 2nxiE1 GLU 14 HA 0.26 0.18 0.69 -0.75 4.29 4.66 2nxiE1 GLU 14 HB2 0.08 -0.05 0.13 -0.04 2.09 2.20 2nxiE1 GLU 14 HB3 0.02 0.04 0.01 -0.04 1.99 2.03 2nxiE1 GLU 14 HG2 -0.23 -0.00 -0.11 -0.04 2.34 1.95 2nxiE1 GLU 14 HG3 0.08 0.20 -0.10 -0.04 2.34 2.48 2nxiE1 SER 15 H 0.21 0.09 0.11 -0.55 8.46 8.33 2nxiE1 SER 15 HA 0.31 0.14 0.37 -0.75 4.49 4.56 2nxiE1 SER 15 HB2 0.10 -0.04 0.11 -0.04 3.95 4.08 2nxiE1 SER 15 HB3 0.12 0.39 0.10 -0.04 3.93 4.50 2nxiE1 GLU 16 H 0.24 0.27 0.15 -0.55 8.60 8.71 2nxiE1 GLU 16 HA 0.05 0.10 0.44 -0.75 4.29 4.13 2nxiE1 GLU 16 HB2 0.08 -0.03 0.17 -0.04 2.09 2.27 2nxiE1 GLU 16 HB3 0.02 0.10 0.01 -0.04 1.99 2.09 2nxiE1 GLU 16 HG2 -0.08 -0.04 0.11 -0.04 2.34 2.29 2nxiE1 GLU 16 HG3 0.07 0.04 0.09 -0.04 2.34 2.49 2nxiE1 GLU 17 H 0.07 0.14 -0.10 -0.55 8.60 8.16 2nxiE1 GLU 17 HA 0.04 0.13 0.37 -0.75 4.29 4.08 2nxiE1 GLU 17 HB2 0.03 0.08 0.09 -0.04 2.09 2.24 2nxiE1 GLU 17 HB3 0.04 -0.04 0.08 -0.04 1.99 2.03 2nxiE1 GLU 17 HG2 0.02 0.01 -0.15 -0.04 2.34 2.19 2nxiE1 GLU 17 HG3 0.02 0.05 -0.03 -0.04 2.34 2.35 2nxiE1 LEU 18 H 0.06 0.29 -0.62 -0.55 8.37 7.55 2nxiE1 LEU 18 HA -0.01 0.20 0.81 -0.75 4.35 4.60 2nxiE1 LEU 18 HB2 0.04 -0.04 0.04 -0.04 1.64 1.64 2nxiE1 LEU 18 HB3 0.02 -0.05 0.08 -0.04 1.64 1.65 2nxiE1 LEU 18 HG -0.17 -0.02 0.05 -0.04 1.64 1.45 2nxiE1 LEU 18 HD13 -0.02 0.03 -0.04 -0.04 0.93 0.86 2nxiE1 LEU 18 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 2nxiE1 LEU 19 H 0.08 0.52 0.22 -0.55 8.37 8.64 2nxiE1 LEU 19 HA 0.17 0.04 0.50 -0.75 4.35 4.31 2nxiE1 LEU 19 HB2 0.07 0.06 0.15 -0.04 1.64 1.87 2nxiE1 LEU 19 HB3 0.04 0.09 -0.02 -0.04 1.64 1.70 2nxiE1 LEU 19 HG 0.27 0.02 0.03 -0.04 1.64 1.91 2nxiE1 LEU 19 HD13 0.17 -0.04 0.06 -0.04 0.93 1.08 2nxiE1 LEU 19 HD23 0.18 0.02 -0.12 -0.04 0.89 0.93 2nxiE1 LEU 20 H 0.04 0.58 0.03 -0.55 8.37 8.47 2nxiE1 LEU 20 HA 0.08 0.07 0.42 -0.75 4.35 4.17 2nxiE1 LEU 20 HB2 0.08 0.05 0.02 -0.04 1.64 1.74 2nxiE1 LEU 20 HB3 0.21 0.03 0.01 -0.04 1.64 1.85 2nxiE1 LEU 20 HG 0.02 -0.02 0.11 -0.04 1.64 1.72 2nxiE1 LEU 20 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.81 2nxiE1 LEU 20 HD23 0.04 -0.00 -0.11 -0.04 0.89 0.79 2nxiE1 LYS 21 H 0.02 0.09 -0.73 -0.55 8.42 7.25 2nxiE1 LYS 21 HA 0.02 0.08 0.43 -0.75 4.32 4.09 2nxiE1 LYS 21 HB2 0.01 0.24 0.20 -0.04 1.87 2.28 2nxiE1 LYS 21 HB3 -0.01 0.11 0.22 -0.04 1.79 2.07 2nxiE1 LYS 21 HG2 -0.02 -0.05 -0.20 -0.04 1.46 1.14 2nxiE1 LYS 21 HG3 -0.00 -0.01 0.06 -0.04 1.46 1.46 2nxiE1 LYS 21 HD2 0.00 0.05 0.06 -0.04 1.69 1.76 2nxiE1 LYS 21 HD3 -0.02 -0.06 0.05 -0.04 1.68 1.61 2nxiE1 LYS 21 HE2 -0.01 -0.06 0.00 -0.04 2.99 2.88 2nxiE1 LYS 21 HE3 -0.00 0.03 0.01 -0.04 2.99 2.98 2nxiE1 VAL 22 H 0.00 0.44 -0.12 -0.55 8.24 8.02 2nxiE1 VAL 22 HA -0.02 0.01 0.43 -0.75 4.13 3.80 2nxiE1 VAL 22 HB 0.24 0.12 0.22 -0.04 2.12 2.65 2nxiE1 VAL 22 HG13 0.08 -0.03 -0.16 -0.04 0.97 0.83 2nxiE1 VAL 22 HG23 -0.02 0.09 0.05 -0.04 0.95 1.03 2nxiE1 GLY 23 H -0.10 0.80 0.04 -0.55 8.43 8.62 2nxiE1 GLY 23 HA2 -0.13 -0.02 0.29 -0.51 4.01 3.64 2nxiE1 GLY 23 HA3 -0.59 0.10 0.26 -0.51 4.01 3.28 2nxiE1 GLU 24 H -0.58 0.36 -0.60 -0.55 8.60 7.23 2nxiE1 GLU 24 HA -0.90 0.07 0.37 -0.75 4.29 3.07 2nxiE1 GLU 24 HB2 -0.09 0.09 0.13 -0.04 2.09 2.18 2nxiE1 GLU 24 HB3 -0.13 0.15 0.13 -0.04 1.99 2.10 2nxiE1 GLU 24 HG2 -0.03 -0.05 -0.17 -0.04 2.34 2.05 2nxiE1 GLU 24 HG3 0.13 0.01 0.04 -0.04 2.34 2.48 2nxiE1 GLU 25 H -0.15 0.39 -0.08 -0.55 8.60 8.21 2nxiE1 GLU 25 HA -0.07 0.01 0.42 -0.75 4.29 3.90 2nxiE1 GLU 25 HB2 -0.04 0.01 0.16 -0.04 2.09 2.18 2nxiE1 GLU 25 HB3 -0.03 0.07 0.13 -0.04 1.99 2.12 2nxiE1 GLU 25 HG2 -0.01 -0.03 -0.02 -0.04 2.34 2.24 2nxiE1 GLU 25 HG3 0.01 -0.02 -0.11 -0.04 2.34 2.18 2nxiE1 ILE 26 H -0.09 0.46 -0.19 -0.55 8.25 7.88 2nxiE1 ILE 26 HA 0.01 -0.02 0.32 -0.75 4.18 3.74 2nxiE1 ILE 26 HB 0.02 0.16 0.03 -0.04 1.89 2.06 2nxiE1 ILE 26 HG12 0.09 0.19 -0.24 -0.04 1.49 1.50 2nxiE1 ILE 26 HG13 0.31 -0.04 -0.17 -0.04 1.21 1.27 2nxiE1 ILE 26 HG23 0.22 -0.01 -0.12 -0.04 0.93 0.98 2nxiE1 ILE 26 HD13 0.07 -0.04 -0.14 -0.04 0.88 0.73 2nxiE1 LYS 27 H -0.24 0.73 -0.13 -0.55 8.42 8.22 2nxiE1 LYS 27 HA -0.14 0.06 0.38 -0.75 4.32 3.87 2nxiE1 LYS 27 HB2 -0.12 -0.00 0.07 -0.04 1.87 1.78 2nxiE1 LYS 27 HB3 -0.12 0.08 0.18 -0.04 1.79 1.89 2nxiE1 LYS 27 HG2 0.23 -0.02 0.02 -0.04 1.46 1.65 2nxiE1 LYS 27 HG3 0.02 -0.06 -0.17 -0.04 1.46 1.21 2nxiE1 LYS 27 HD2 -0.02 -0.09 0.05 -0.04 1.69 1.60 2nxiE1 LYS 27 HD3 0.10 0.20 0.04 -0.04 1.68 1.98 2nxiE1 LYS 27 HE2 0.07 -0.04 0.02 -0.04 2.99 3.00 2nxiE1 LYS 27 HE3 0.02 -0.11 -0.01 -0.04 2.99 2.85 2nxiE1 ARG 28 H -0.12 0.64 -0.07 -0.55 8.46 8.36 2nxiE1 ARG 28 HA -0.07 0.03 0.41 -0.75 4.34 3.96 2nxiE1 ARG 28 HB2 -0.05 0.05 0.13 -0.04 1.90 1.98 2nxiE1 ARG 28 HB3 -0.06 0.08 0.16 -0.04 1.80 1.94 2nxiE1 ARG 28 HG2 -0.07 -0.04 -0.12 -0.04 1.67 1.41 2nxiE1 ARG 28 HG3 -0.05 -0.00 0.05 -0.04 1.67 1.62 2nxiE1 ARG 28 HD2 -0.03 -0.02 -0.01 -0.04 3.22 3.11 2nxiE1 ARG 28 HD3 -0.03 -0.00 -0.01 -0.04 3.22 3.14 2nxiE1 LEU 29 H -0.12 0.61 -0.17 -0.55 8.37 8.14 2nxiE1 LEU 29 HA -0.04 -0.03 0.46 -0.75 4.35 3.98 2nxiE1 LEU 29 HB2 -0.08 0.13 0.14 -0.04 1.64 1.79 2nxiE1 LEU 29 HB3 0.35 -0.04 -0.03 -0.04 1.64 1.88 2nxiE1 LEU 29 HG 0.04 0.13 0.03 -0.04 1.64 1.80 2nxiE1 LEU 29 HD13 0.16 -0.04 -0.17 -0.04 0.93 0.84 2nxiE1 LEU 29 HD23 0.28 -0.03 -0.05 -0.04 0.89 1.05 2nxiE1 SER 30 H -0.51 0.56 -0.18 -0.55 8.46 7.79 2nxiE1 SER 30 HA -0.63 0.10 0.47 -0.75 4.49 3.68 2nxiE1 SER 30 HB2 -0.21 0.02 0.15 -0.04 3.95 3.87 2nxiE1 SER 30 HB3 -1.01 -0.11 0.10 -0.04 3.93 2.87 2nxiE1 GLU 31 H -0.17 0.23 -0.68 -0.55 8.60 7.42 2nxiE1 GLU 31 HA -0.06 0.13 0.69 -0.75 4.29 4.29 2nxiE1 GLU 31 HB2 -0.09 0.18 0.20 -0.04 2.09 2.33 2nxiE1 GLU 31 HB3 -0.06 -0.10 0.03 -0.04 1.99 1.81 2nxiE1 GLU 31 HG2 -0.07 0.32 -0.00 -0.04 2.34 2.54 2nxiE1 GLU 31 HG3 -0.04 -0.11 -0.01 -0.04 2.34 2.13 2nxiE1 LYS 32 H -0.20 0.31 0.05 -0.55 8.42 8.03 2nxiE1 LYS 32 HA -0.22 0.05 0.55 -0.75 4.32 3.95 2nxiE1 LYS 32 HB2 -0.30 0.02 0.12 -0.04 1.87 1.67 2nxiE1 LYS 32 HB3 -0.78 0.04 0.11 -0.04 1.79 1.11 2nxiE1 LYS 32 HG2 -0.70 -0.00 -0.02 -0.04 1.46 0.70 2nxiE1 LYS 32 HG3 -0.29 -0.02 0.07 -0.04 1.46 1.18 2nxiE1 LYS 32 HD2 -0.25 -0.02 -0.01 -0.04 1.69 1.37 2nxiE1 LYS 32 HD3 -0.61 -0.01 -0.04 -0.04 1.68 0.98 2nxiE1 LYS 32 HE2 -0.07 -0.05 -0.03 -0.04 2.99 2.80 2nxiE1 LYS 32 HE3 -0.16 0.01 -0.01 -0.04 2.99 2.78 2nxiE1 PHE 33 H -0.06 0.49 -0.24 -0.55 8.34 7.98 2nxiE1 PHE 33 HA 0.08 0.12 0.84 -0.75 4.62 4.91 2nxiE1 PHE 33 HB2 0.34 0.13 0.16 -0.04 3.15 3.74 2nxiE1 PHE 33 HB3 0.20 -0.07 0.08 -0.04 3.06 3.23 2nxiE1 PHE 33 HD2 0.16 0.08 -0.02 -0.04 7.28 7.46 2nxiE1 PHE 33 HE2 0.07 -0.05 -0.05 -0.04 7.38 7.30 2nxiE1 PHE 33 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 2nxiE1 LYS 34 H 0.08 0.24 -0.28 -0.55 8.42 7.90 2nxiE1 LYS 34 HA 0.10 0.25 0.34 -0.75 4.32 4.26 2nxiE1 LYS 34 HB2 0.06 -0.08 0.04 -0.04 1.87 1.85 2nxiE1 LYS 34 HB3 0.06 -0.01 0.04 -0.04 1.79 1.84 2nxiE1 LYS 34 HG2 0.01 0.10 -0.01 -0.04 1.46 1.52 2nxiE1 LYS 34 HG3 0.02 -0.08 0.04 -0.04 1.46 1.40 2nxiE1 LYS 34 HD2 0.03 -0.04 0.09 -0.04 1.69 1.72 2nxiE1 LYS 34 HD3 0.01 0.16 0.10 -0.04 1.68 1.90 2nxiE1 LYS 34 HE2 0.00 -0.10 0.05 -0.04 2.99 2.91 2nxiE1 LYS 34 HE3 -0.01 -0.04 0.09 -0.04 2.99 2.98 2nxiE1 GLU 35 H 0.16 0.01 -0.36 -0.55 8.60 7.87 2nxiE1 GLU 35 HA 0.11 0.14 0.51 -0.75 4.29 4.28 2nxiE1 GLU 35 HB2 0.09 0.01 0.15 -0.04 2.09 2.30 2nxiE1 GLU 35 HB3 0.09 -0.03 0.05 -0.04 1.99 2.05 2nxiE1 GLU 35 HG2 0.14 0.04 -0.20 -0.04 2.34 2.28 2nxiE1 GLU 35 HG3 0.10 -0.01 -0.02 -0.04 2.34 2.37 2nxiE1 VAL 36 H 0.26 0.57 -0.43 -0.55 8.24 8.09 2nxiE1 VAL 36 HA 0.13 0.23 1.00 -0.75 4.13 4.74 2nxiE1 VAL 36 HB 0.47 0.09 0.08 -0.04 2.12 2.72 2nxiE1 VAL 36 HG13 -0.30 0.01 -0.26 -0.04 0.97 0.38 2nxiE1 VAL 36 HG23 0.11 -0.05 -0.15 -0.04 0.95 0.81 2nxiE1 GLU 37 H 0.05 0.49 0.09 -0.55 8.60 8.68 2nxiE1 GLU 37 HA 0.17 0.13 0.71 -0.75 4.29 4.54 2nxiE1 GLU 37 HB2 0.07 0.04 -0.02 -0.04 2.09 2.14 2nxiE1 GLU 37 HB3 0.00 -0.04 0.08 -0.04 1.99 2.00 2nxiE1 GLU 37 HG2 0.05 0.02 -0.19 -0.04 2.34 2.18 2nxiE1 GLU 37 HG3 0.08 0.01 -0.00 -0.04 2.34 2.39 2nxiE1 PHE 38 H 0.48 0.25 0.16 -0.55 8.34 8.69 2nxiE1 PHE 38 HA -0.01 0.18 0.62 -0.75 4.62 4.66 2nxiE1 PHE 38 HB2 0.05 0.03 0.09 -0.04 3.15 3.28 2nxiE1 PHE 38 HB3 0.03 -0.10 0.00 -0.04 3.06 2.95 2nxiE1 PHE 38 HD2 0.04 0.07 -0.05 -0.04 7.28 7.30 2nxiE1 PHE 38 HE2 0.11 0.02 -0.07 -0.04 7.38 7.41 2nxiE1 PHE 38 HZ 0.21 -0.03 -0.17 -0.04 7.32 7.29 2nxiE1 VAL 39 H 0.07 0.30 0.16 -0.55 8.24 8.22 2nxiE1 VAL 39 HA 0.11 0.22 0.66 -0.75 4.13 4.37 2nxiE1 VAL 39 HB -0.04 -0.12 -0.06 -0.04 2.12 1.86 2nxiE1 VAL 39 HG13 0.03 -0.02 -0.44 -0.04 0.97 0.49 2nxiE1 VAL 39 HG23 -0.01 0.02 -0.40 -0.04 0.95 0.51 2nxiE1 PHE 40 H 0.24 0.42 0.12 -0.55 8.34 8.57 2nxiE1 PHE 40 HA 0.01 0.16 0.63 -0.75 4.62 4.67 2nxiE1 PHE 40 HB2 0.02 -0.01 0.04 -0.04 3.15 3.17 2nxiE1 PHE 40 HB3 0.03 0.02 0.07 -0.04 3.06 3.14 2nxiE1 PHE 40 HD2 -0.00 -0.01 -0.20 -0.04 7.28 7.04 2nxiE1 PHE 40 HE2 -0.02 -0.09 -0.12 -0.04 7.38 7.12 2nxiE1 PHE 40 HZ -0.01 -0.13 0.08 -0.04 7.32 7.22 2nxiE1 LYS 41 H -0.57 0.64 0.45 -0.55 8.42 8.39 2nxiE1 LYS 41 HA 0.01 0.36 1.03 -0.75 4.32 4.96 2nxiE1 LYS 41 HB2 -0.02 0.04 -0.19 -0.04 1.87 1.66 2nxiE1 LYS 41 HB3 -0.24 -0.03 -0.21 -0.04 1.79 1.27 2nxiE1 LYS 41 HG2 0.07 0.04 -0.12 -0.04 1.46 1.41 2nxiE1 LYS 41 HG3 0.37 -0.05 -0.25 -0.04 1.46 1.48 2nxiE1 LYS 41 HD2 -0.04 -0.06 -0.43 -0.04 1.69 1.12 2nxiE1 LYS 41 HD3 -0.04 0.12 -0.92 -0.04 1.68 0.80 2nxiE1 LYS 41 HE2 0.07 -0.06 -0.24 -0.04 2.99 2.72 2nxiE1 LYS 41 HE3 0.31 -0.03 -0.23 -0.04 2.99 3.00 2nxiE1 SER 42 H 0.04 0.43 0.24 -0.55 8.46 8.64 2nxiE1 SER 42 HA -0.00 0.31 0.39 -0.75 4.49 4.43 2nxiE1 SER 42 HB2 0.09 0.11 -0.19 -0.04 3.95 3.91 2nxiE1 SER 42 HB3 0.23 -0.05 -0.18 -0.04 3.93 3.89 2nxiE1 SER 43 H 0.05 0.51 0.16 -0.55 8.46 8.63 2nxiE1 SER 43 HA -0.13 0.07 0.93 -0.75 4.49 4.61 2nxiE1 SER 43 HB2 0.01 0.08 0.20 -0.04 3.95 4.20 2nxiE1 SER 43 HB3 -0.12 0.04 0.05 -0.04 3.93 3.86 2nxiE1 PHE 44 H -0.51 0.24 0.24 -0.55 8.34 7.75 2nxiE1 PHE 44 HA 0.14 0.07 0.60 -0.75 4.62 4.67 2nxiE1 PHE 44 HB2 0.12 0.11 0.09 -0.04 3.15 3.43 2nxiE1 PHE 44 HB3 0.11 0.01 0.08 -0.04 3.06 3.22 2nxiE1 PHE 44 HD2 0.06 -0.01 -0.24 -0.04 7.28 7.05 2nxiE1 PHE 44 HE2 0.02 -0.00 -0.03 -0.04 7.38 7.33 2nxiE1 PHE 44 HZ 0.01 -0.09 0.14 -0.04 7.32 7.34 2nxiE1 ASP 45 H -0.41 0.13 -0.08 -0.55 8.40 7.49 2nxiE1 ASP 45 HA -0.08 0.52 0.69 -0.75 4.63 5.00 2nxiE1 ASP 45 HB2 0.27 0.02 -0.23 -0.04 2.71 2.73 2nxiE1 ASP 45 HB3 -0.02 -0.06 -0.08 -0.04 2.70 2.50 2nxiE1 LYS 46 H -0.14 0.55 0.20 -0.55 8.42 8.47 2nxiE1 LYS 46 HA -0.03 0.09 0.86 -0.75 4.32 4.48 2nxiE1 LYS 46 HB2 -0.07 0.13 0.27 -0.04 1.87 2.16 2nxiE1 LYS 46 HB3 0.00 -0.07 0.06 -0.04 1.79 1.75 2nxiE1 LYS 46 HG2 -0.01 -0.00 -0.27 -0.04 1.46 1.14 2nxiE1 LYS 46 HG3 0.06 0.02 -0.13 -0.04 1.46 1.37 2nxiE1 LYS 46 HD2 0.05 -0.04 -0.08 -0.04 1.69 1.58 2nxiE1 LYS 46 HD3 0.02 0.05 -0.07 -0.04 1.68 1.64 2nxiE1 LYS 46 HE2 0.06 0.03 -0.21 -0.04 2.99 2.82 2nxiE1 LYS 46 HE3 0.08 -0.06 -0.22 -0.04 2.99 2.76 2nxiE1 ALA 47 H -0.24 0.23 -0.02 -0.55 8.40 7.82 2nxiE1 ALA 47 HA -0.08 0.19 0.57 -0.75 4.34 4.27 2nxiE1 ALA 47 HB3 -0.19 0.01 0.04 -0.04 1.41 1.22 2nxiE1 ASN 48 H 0.06 0.00 -0.27 -0.55 8.53 7.78 2nxiE1 ASN 48 HA 0.14 0.30 0.81 -0.75 4.76 5.26 2nxiE1 ASN 48 HB2 0.40 0.04 0.12 -0.04 2.88 3.40 2nxiE1 ASN 48 HB3 0.23 -0.04 -0.02 -0.04 2.79 2.93 2nxiE1 ASN 48 HD21 -0.03 -0.00 -0.06 -0.04 7.03 6.90 2nxiE1 ASN 48 HD22 0.02 0.03 -0.01 -0.04 7.74 7.73 2nxiE1 ARG 49 H 0.04 0.19 -0.44 -0.55 8.46 7.69 2nxiE1 ARG 49 HA 0.06 -0.07 0.33 -0.75 4.34 3.91 2nxiE1 ARG 49 HB2 0.01 0.08 -0.02 -0.04 1.90 1.93 2nxiE1 ARG 49 HB3 0.03 0.10 -0.19 -0.04 1.80 1.70 2nxiE1 ARG 49 HG2 0.02 -0.12 0.04 -0.04 1.67 1.56 2nxiE1 ARG 49 HG3 0.01 0.24 -0.03 -0.04 1.67 1.86 2nxiE1 ARG 49 HD2 0.05 -0.09 0.06 -0.04 3.22 3.20 2nxiE1 ARG 49 HD3 0.06 -0.11 0.03 -0.04 3.22 3.15 2nxiE1 SER 50 H 0.05 0.01 0.16 -0.55 8.46 8.12 2nxiE1 SER 50 HA 0.03 0.15 0.49 -0.75 4.49 4.41 2nxiE1 SER 50 HB2 0.03 -0.13 0.23 -0.04 3.95 4.04 2nxiE1 SER 50 HB3 0.01 0.05 0.05 -0.04 3.93 4.01 2nxiE1 SER 51 H 0.01 0.02 0.10 -0.55 8.46 8.04 2nxiE1 SER 51 HA -0.07 0.21 0.75 -0.75 4.49 4.63 2nxiE1 SER 51 HB2 -0.04 0.07 0.08 -0.04 3.95 4.02 2nxiE1 SER 51 HB3 -0.00 -0.04 0.10 -0.04 3.93 3.95 2nxiE1 ILE 52 H -0.10 0.20 0.15 -0.55 8.25 7.95 2nxiE1 ILE 52 HA 0.02 0.16 0.40 -0.75 4.18 4.01 2nxiE1 ILE 52 HB 0.00 0.04 0.10 -0.04 1.89 1.99 2nxiE1 ILE 52 HG12 0.05 -0.01 0.03 -0.04 1.49 1.52 2nxiE1 ILE 52 HG13 0.08 0.02 0.08 -0.04 1.21 1.36 2nxiE1 ILE 52 HG23 0.06 -0.00 -0.07 -0.04 0.93 0.88 2nxiE1 ILE 52 HD13 0.02 0.01 0.04 -0.04 0.88 0.91 2nxiE1 HIS 53 H 0.01 -0.07 -0.40 -0.55 8.41 7.40 2nxiE1 HIS 53 HA 0.02 0.17 0.58 -0.75 4.63 4.65 2nxiE1 HIS 53 HB2 0.02 -0.05 -0.01 -0.04 3.26 3.18 2nxiE1 HIS 53 HB3 0.02 0.03 0.06 -0.04 3.20 3.28 2nxiE1 HIS 53 HD2 0.01 0.02 -0.00 -0.04 6.97 6.95 2nxiE1 HIS 53 HE1 0.01 0.02 -0.03 -0.04 7.75 7.71 2nxiE1 SER 54 H 0.09 0.21 -0.35 -0.55 8.46 7.87 2nxiE1 SER 54 HA 0.11 0.14 0.67 -0.75 4.49 4.66 2nxiE1 SER 54 HB2 0.06 0.10 0.09 -0.04 3.95 4.16 2nxiE1 SER 54 HB3 0.10 0.02 0.14 -0.04 3.93 4.15 2nxiE1 PHE 55 H 0.22 0.12 0.18 -0.55 8.34 8.31 2nxiE1 PHE 55 HA -0.01 0.06 0.44 -0.75 4.62 4.35 2nxiE1 PHE 55 HB2 -0.00 0.06 0.18 -0.04 3.15 3.34 2nxiE1 PHE 55 HB3 -0.00 0.07 0.08 -0.04 3.06 3.16 2nxiE1 PHE 55 HD2 -0.03 0.03 -0.11 -0.04 7.28 7.12 2nxiE1 PHE 55 HE2 -0.16 0.03 -0.15 -0.04 7.38 7.06 2nxiE1 PHE 55 HZ -0.39 0.16 -0.04 -0.04 7.32 7.01 2nxiE1 ARG 56 H -0.82 0.04 0.25 -0.55 8.46 7.38 2nxiE1 ARG 56 HA -0.24 0.19 0.98 -0.75 4.34 4.51 2nxiE1 ARG 56 HB2 -0.23 0.04 0.07 -0.04 1.90 1.74 2nxiE1 ARG 56 HB3 -0.17 -0.13 0.04 -0.04 1.80 1.50 2nxiE1 ARG 56 HG2 -0.08 0.10 -0.04 -0.04 1.67 1.60 2nxiE1 ARG 56 HG3 -0.08 0.19 -0.17 -0.04 1.67 1.57 2nxiE1 ARG 56 HD2 -0.03 0.05 -0.03 -0.04 3.22 3.18 2nxiE1 ARG 56 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 2nxiE1 GLY 57 H -1.68 0.06 0.22 -0.55 8.43 6.49 2nxiE1 GLY 57 HA2 -0.65 0.11 0.24 -0.51 4.01 3.21 2nxiE1 GLY 57 HA3 -0.27 0.28 0.92 -0.51 4.01 4.43 2nxiE1 HIS 58 H 0.11 0.32 0.16 -0.55 8.41 8.45 2nxiE1 HIS 58 HA -0.03 0.21 0.94 -0.75 4.63 5.00 2nxiE1 HIS 58 HB2 0.08 0.00 0.09 -0.04 3.26 3.39 2nxiE1 HIS 58 HB3 -0.32 -0.04 0.22 -0.04 3.20 3.01 2nxiE1 HIS 58 HD2 0.15 0.01 -0.19 -0.04 6.97 6.89 2nxiE1 HIS 58 HE1 0.10 -0.01 0.03 -0.04 7.75 7.82 2nxiE1 GLY 59 H 0.09 0.15 -0.07 -0.55 8.43 8.05 2nxiE1 GLY 59 HA2 0.13 0.05 0.36 -0.51 4.01 4.05 2nxiE1 GLY 59 HA3 0.13 0.08 0.48 -0.51 4.01 4.18 2nxiE1 LEU 60 H 0.08 0.18 0.17 -0.55 8.37 8.26 2nxiE1 LEU 60 HA -0.44 0.11 0.52 -0.75 4.35 3.78 2nxiE1 LEU 60 HB2 -0.10 0.00 0.12 -0.04 1.64 1.62 2nxiE1 LEU 60 HB3 0.00 0.04 0.09 -0.04 1.64 1.73 2nxiE1 LEU 60 HG -1.09 -0.00 0.08 -0.04 1.64 0.58 2nxiE1 LEU 60 HD13 -0.09 0.02 0.02 -0.04 0.93 0.84 2nxiE1 LEU 60 HD23 -0.17 -0.01 -0.08 -0.04 0.89 0.58 2nxiE1 GLU 61 H 0.06 0.08 -0.01 -0.55 8.60 8.18 2nxiE1 GLU 61 HA 0.01 0.15 0.47 -0.75 4.29 4.17 2nxiE1 GLU 61 HB2 0.05 0.09 0.03 -0.04 2.09 2.21 2nxiE1 GLU 61 HB3 0.05 0.03 0.11 -0.04 1.99 2.13 2nxiE1 GLU 61 HG2 0.13 0.07 -0.02 -0.04 2.34 2.48 2nxiE1 GLU 61 HG3 0.07 0.08 0.03 -0.04 2.34 2.48 2nxiE1 TYR 62 H 0.22 0.19 -0.09 -0.55 8.29 8.06 2nxiE1 TYR 62 HA 0.04 0.06 0.40 -0.75 4.56 4.31 2nxiE1 TYR 62 HB2 0.07 -0.01 0.17 -0.04 3.06 3.24 2nxiE1 TYR 62 HB3 0.14 0.35 0.11 -0.04 2.98 3.54 2nxiE1 TYR 62 HD2 0.11 0.03 -0.08 -0.04 7.15 7.17 2nxiE1 TYR 62 HE2 0.07 -0.02 -0.08 -0.04 6.85 6.78 2nxiE1 GLY 63 H 0.14 0.15 -0.72 -0.55 8.43 7.45 2nxiE1 GLY 63 HA2 0.16 0.03 0.42 -0.51 4.01 4.11 2nxiE1 GLY 63 HA3 0.18 0.07 0.29 -0.51 4.01 4.04 2nxiE1 VAL 64 H -0.04 0.56 0.10 -0.55 8.24 8.31 2nxiE1 VAL 64 HA 0.02 0.03 0.36 -0.75 4.13 3.78 2nxiE1 VAL 64 HB -0.02 0.04 0.09 -0.04 2.12 2.19 2nxiE1 VAL 64 HG13 -0.00 0.02 0.02 -0.04 0.97 0.96 2nxiE1 VAL 64 HG23 -0.08 0.06 0.07 -0.04 0.95 0.95 2nxiE1 LYS 65 H -0.05 0.31 -0.61 -0.55 8.42 7.51 2nxiE1 LYS 65 HA -0.05 0.09 0.46 -0.75 4.32 4.06 2nxiE1 LYS 65 HB2 -0.05 0.21 0.11 -0.04 1.87 2.10 2nxiE1 LYS 65 HB3 -0.20 0.00 0.12 -0.04 1.79 1.66 2nxiE1 LYS 65 HG2 -0.04 0.02 0.01 -0.04 1.46 1.41 2nxiE1 LYS 65 HG3 -0.04 -0.02 -0.02 -0.04 1.46 1.33 2nxiE1 LYS 65 HD2 -0.10 -0.04 -0.28 -0.04 1.69 1.24 2nxiE1 LYS 65 HD3 -0.06 0.01 -0.06 -0.04 1.68 1.53 2nxiE1 LYS 65 HE2 -0.32 0.04 -0.10 -0.04 2.99 2.57 2nxiE1 LYS 65 HE3 -0.13 -0.05 -0.11 -0.04 2.99 2.67 2nxiE1 ALA 66 H -0.27 0.68 0.04 -0.55 8.40 8.30 2nxiE1 ALA 66 HA -0.18 -0.03 0.37 -0.75 4.34 3.74 2nxiE1 ALA 66 HB3 -0.29 -0.03 0.11 -0.04 1.41 1.16 2nxiE1 LEU 67 H -0.02 0.56 -0.50 -0.55 8.37 7.86 2nxiE1 LEU 67 HA -0.00 0.05 0.63 -0.75 4.35 4.27 2nxiE1 LEU 67 HB2 0.05 0.05 0.02 -0.04 1.64 1.73 2nxiE1 LEU 67 HB3 0.07 0.03 -0.11 -0.04 1.64 1.59 2nxiE1 LEU 67 HG 0.14 -0.01 -0.15 -0.04 1.64 1.58 2nxiE1 LEU 67 HD13 0.18 0.00 -0.16 -0.04 0.93 0.91 2nxiE1 LEU 67 HD23 0.22 -0.00 -0.14 -0.04 0.89 0.92 2nxiE1 ARG 68 H -0.02 0.70 0.03 -0.55 8.46 8.62 2nxiE1 ARG 68 HA -0.00 0.07 0.45 -0.75 4.34 4.11 2nxiE1 ARG 68 HB2 -0.01 0.09 0.22 -0.04 1.90 2.16 2nxiE1 ARG 68 HB3 -0.03 0.01 0.20 -0.04 1.80 1.94 2nxiE1 ARG 68 HG2 -0.02 -0.05 -0.11 -0.04 1.67 1.45 2nxiE1 ARG 68 HG3 -0.01 0.04 0.08 -0.04 1.67 1.75 2nxiE1 ARG 68 HD2 -0.02 -0.05 -0.02 -0.04 3.22 3.09 2nxiE1 ARG 68 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.14 2nxiE1 LYS 69 H -0.05 0.46 -0.41 -0.55 8.42 7.87 2nxiE1 LYS 69 HA -0.05 0.07 0.44 -0.75 4.32 4.03 2nxiE1 LYS 69 HB2 -0.07 0.10 0.03 -0.04 1.87 1.90 2nxiE1 LYS 69 HB3 -0.06 -0.07 -0.00 -0.04 1.79 1.62 2nxiE1 LYS 69 HG2 -0.05 -0.00 0.02 -0.04 1.46 1.39 2nxiE1 LYS 69 HG3 -0.06 0.07 -0.02 -0.04 1.46 1.41 2nxiE1 LYS 69 HD2 -0.04 -0.00 -0.02 -0.04 1.69 1.58 2nxiE1 LYS 69 HD3 -0.07 -0.05 -0.05 -0.04 1.68 1.47 2nxiE1 LYS 69 HE2 -0.04 -0.05 -0.01 -0.04 2.99 2.86 2nxiE1 LYS 69 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.89 2nxiE1 VAL 70 H -0.05 0.46 -0.51 -0.55 8.24 7.59 2nxiE1 VAL 70 HA 0.02 0.05 0.65 -0.75 4.13 4.09 2nxiE1 VAL 70 HB -0.16 0.20 0.15 -0.04 2.12 2.28 2nxiE1 VAL 70 HG13 -0.56 -0.02 -0.08 -0.04 0.97 0.26 2nxiE1 VAL 70 HG23 -0.20 0.07 0.04 -0.04 0.95 0.82 2nxiE1 LYS 71 H -0.02 0.50 0.01 -0.55 8.42 8.35 2nxiE1 LYS 71 HA 0.02 -0.14 0.54 -0.75 4.32 3.99 2nxiE1 LYS 71 HB2 0.02 0.01 0.16 -0.04 1.87 2.02 2nxiE1 LYS 71 HB3 0.01 0.07 0.14 -0.04 1.79 1.97 2nxiE1 LYS 71 HG2 0.02 -0.04 0.18 -0.04 1.46 1.58 2nxiE1 LYS 71 HG3 0.04 0.11 0.09 -0.04 1.46 1.65 2nxiE1 LYS 71 HD2 0.04 0.05 0.17 -0.04 1.69 1.91 2nxiE1 LYS 71 HD3 0.02 0.00 0.11 -0.04 1.68 1.78 2nxiE1 LYS 71 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2nxiE1 LYS 71 HE3 0.04 -0.08 -0.01 -0.04 2.99 2.89 2nxiE1 GLU 72 H -0.04 -0.02 -1.15 -0.55 8.60 6.84 2nxiE1 GLU 72 HA -0.04 0.24 0.89 -0.75 4.29 4.62 2nxiE1 GLU 72 HB2 -0.04 0.13 -0.04 -0.04 2.09 2.11 2nxiE1 GLU 72 HB3 -0.07 -0.04 0.11 -0.04 1.99 1.95 2nxiE1 GLU 72 HG2 -0.05 0.02 -0.01 -0.04 2.34 2.27 2nxiE1 GLU 72 HG3 -0.05 -0.03 -0.03 -0.04 2.34 2.19 2nxiE1 GLU 73 H -0.14 0.43 0.10 -0.55 8.60 8.45 2nxiE1 GLU 73 HA -0.29 0.06 0.37 -0.75 4.29 3.68 2nxiE1 GLU 73 HB2 -0.25 0.04 0.21 -0.04 2.09 2.05 2nxiE1 GLU 73 HB3 -0.56 -0.00 0.11 -0.04 1.99 1.49 2nxiE1 GLU 73 HG2 -1.00 0.03 0.07 -0.04 2.34 1.39 2nxiE1 GLU 73 HG3 -0.36 -0.01 0.10 -0.04 2.34 2.03 2nxiE1 PHE 74 H -0.05 -0.02 -0.43 -0.55 8.34 7.29 2nxiE1 PHE 74 HA -0.05 0.18 0.77 -0.75 4.62 4.77 2nxiE1 PHE 74 HB2 -0.09 0.06 -0.06 -0.04 3.15 3.01 2nxiE1 PHE 74 HB3 -0.06 0.00 -0.06 -0.04 3.06 2.91 2nxiE1 PHE 74 HD2 -0.10 0.02 -0.02 -0.04 7.28 7.15 2nxiE1 PHE 74 HE2 -0.06 -0.07 0.02 -0.04 7.38 7.23 2nxiE1 PHE 74 HZ -0.04 -0.02 -0.00 -0.04 7.32 7.21 2nxiE1 GLY 75 H 0.03 -0.15 -0.38 -0.55 8.43 7.39 2nxiE1 GLY 75 HA2 0.03 0.21 0.18 -0.51 4.01 3.91 2nxiE1 GLY 75 HA3 0.03 0.06 0.29 -0.51 4.01 3.88 2nxiE1 LEU 76 H 0.05 0.10 0.03 -0.55 8.37 8.01 2nxiE1 LEU 76 HA 0.07 0.24 0.86 -0.75 4.35 4.77 2nxiE1 LEU 76 HB2 0.07 -0.10 -0.11 -0.04 1.64 1.46 2nxiE1 LEU 76 HB3 0.13 -0.02 -0.08 -0.04 1.64 1.63 2nxiE1 LEU 76 HG 0.08 0.07 -0.58 -0.04 1.64 1.16 2nxiE1 LEU 76 HD13 0.02 -0.04 -0.15 -0.04 0.93 0.71 2nxiE1 LEU 76 HD23 0.04 0.04 -0.07 -0.04 0.89 0.86 2nxiE1 LYS 77 H 0.09 0.23 0.14 -0.55 8.42 8.33 2nxiE1 LYS 77 HA 0.07 0.06 0.49 -0.75 4.32 4.18 2nxiE1 LYS 77 HB2 0.08 0.06 0.18 -0.04 1.87 2.15 2nxiE1 LYS 77 HB3 0.06 -0.03 0.08 -0.04 1.79 1.86 2nxiE1 LYS 77 HG2 0.06 0.01 0.06 -0.04 1.46 1.54 2nxiE1 LYS 77 HG3 0.07 0.02 0.14 -0.04 1.46 1.65 2nxiE1 LYS 77 HD2 0.06 0.01 0.01 -0.04 1.69 1.74 2nxiE1 LYS 77 HD3 0.06 0.09 -0.01 -0.04 1.68 1.78 2nxiE1 LYS 77 HE2 0.06 0.02 -0.04 -0.04 2.99 2.98 2nxiE1 LYS 77 HE3 0.05 -0.06 -0.04 -0.04 2.99 2.90 2nxiE1 ILE 78 H 0.07 0.12 0.34 -0.55 8.25 8.24 2nxiE1 ILE 78 HA 0.16 0.41 1.09 -0.75 4.18 5.08 2nxiE1 ILE 78 HB 0.09 0.08 0.08 -0.04 1.89 2.09 2nxiE1 ILE 78 HG12 0.17 -0.03 -0.11 -0.04 1.49 1.48 2nxiE1 ILE 78 HG13 0.08 0.28 -0.12 -0.04 1.21 1.41 2nxiE1 ILE 78 HG23 0.17 -0.01 -0.11 -0.04 0.93 0.93 2nxiE1 ILE 78 HD13 0.04 -0.06 -0.05 -0.04 0.88 0.77 2nxiE1 THR 79 H 0.12 0.58 0.32 -0.55 8.28 8.75 2nxiE1 THR 79 HA 0.06 0.25 0.80 -0.75 4.39 4.75 2nxiE1 THR 79 HB 0.03 -0.00 -0.21 -0.04 4.32 4.10 2nxiE1 THR 79 HG23 0.04 -0.01 -0.25 -0.04 1.22 0.96 2nxiE1 THR 80 H 0.05 0.44 0.31 -0.55 8.28 8.53 2nxiE1 THR 80 HA 0.04 0.08 0.68 -0.75 4.39 4.43 2nxiE1 THR 80 HB 0.16 0.05 -0.13 -0.04 4.32 4.35 2nxiE1 THR 80 HG23 0.23 0.00 -0.16 -0.04 1.22 1.25 2nxiE1 ASP 81 H -0.13 0.08 0.17 -0.55 8.40 7.97 2nxiE1 ASP 81 HA -0.13 0.45 1.00 -0.75 4.63 5.20 2nxiE1 ASP 81 HB2 -0.34 0.07 -0.05 -0.04 2.71 2.36 2nxiE1 ASP 81 HB3 -0.19 -0.03 -0.12 -0.04 2.70 2.32 2nxiE1 ILE 82 H -0.20 0.53 0.33 -0.55 8.25 8.37 2nxiE1 ILE 82 HA 0.03 0.08 0.89 -0.75 4.18 4.43 2nxiE1 ILE 82 HB -0.12 -0.08 -0.00 -0.04 1.89 1.65 2nxiE1 ILE 82 HG12 -0.10 0.15 0.08 -0.04 1.49 1.58 2nxiE1 ILE 82 HG13 -0.12 -0.07 -0.15 -0.04 1.21 0.83 2nxiE1 ILE 82 HG23 0.01 0.04 -0.14 -0.04 0.93 0.80 2nxiE1 ILE 82 HD13 -0.06 0.03 -0.07 -0.04 0.88 0.74 2nxiE1 HIS 83 H 0.11 0.09 0.17 -0.55 8.41 8.23 2nxiE1 HIS 83 HA -0.04 0.25 0.98 -0.75 4.63 5.06 2nxiE1 HIS 83 HB2 0.01 0.01 0.01 -0.04 3.26 3.25 2nxiE1 HIS 83 HB3 0.01 0.03 0.10 -0.04 3.20 3.29 2nxiE1 HIS 83 HD2 -0.03 -0.03 -0.06 -0.04 6.97 6.81 2nxiE1 HIS 83 HE1 -0.58 0.08 0.03 -0.04 7.75 7.23 2nxiE1 GLU 84 H -0.17 0.19 0.13 -0.55 8.60 8.21 2nxiE1 GLU 84 HA 0.01 0.17 0.62 -0.75 4.29 4.33 2nxiE1 GLU 84 HB2 -0.24 -0.04 -0.04 -0.04 2.09 1.73 2nxiE1 GLU 84 HB3 0.18 -0.03 0.09 -0.04 1.99 2.18 2nxiE1 GLU 84 HG2 0.14 0.11 0.08 -0.04 2.34 2.63 2nxiE1 GLU 84 HG3 0.15 -0.06 -0.59 -0.04 2.34 1.79 2nxiE1 SER 85 H 0.04 0.19 0.10 -0.55 8.46 8.25 2nxiE1 SER 85 HA -0.03 0.13 0.37 -0.75 4.49 4.19 2nxiE1 SER 85 HB2 0.11 -0.01 0.09 -0.04 3.95 4.11 2nxiE1 SER 85 HB3 0.06 0.11 -0.01 -0.04 3.93 4.05 2nxiE1 TRP 86 H 0.22 0.09 -0.14 -0.55 7.97 7.60 2nxiE1 TRP 86 HA 0.03 0.12 0.32 -0.75 4.62 4.34 2nxiE1 TRP 86 HB2 0.02 0.07 0.13 -0.04 3.23 3.41 2nxiE1 TRP 86 HB3 0.03 0.01 0.09 -0.04 3.23 3.32 2nxiE1 TRP 86 HD1 0.04 -0.03 -0.02 -0.04 7.22 7.17 2nxiE1 TRP 86 HE1 0.05 0.02 -0.06 -0.04 10.20 10.17 2nxiE1 TRP 86 HE3 0.01 0.04 -0.08 -0.04 7.59 7.53 2nxiE1 TRP 86 HZ2 0.05 0.00 -0.05 -0.04 7.44 7.41 2nxiE1 TRP 86 HZ3 -0.02 -0.00 -0.03 -0.04 7.13 7.04 2nxiE1 TRP 86 HH2 0.01 -0.06 -0.02 -0.04 7.19 7.08 2nxiE1 GLN 87 H -0.48 0.32 -0.74 -0.55 8.47 7.03 2nxiE1 GLN 87 HA -0.35 0.19 0.86 -0.75 4.36 4.30 2nxiE1 GLN 87 HB2 -0.46 0.06 0.10 -0.04 2.15 1.80 2nxiE1 GLN 87 HB3 -0.33 -0.00 0.15 -0.04 2.02 1.80 2nxiE1 GLN 87 HG2 -1.54 0.03 -0.02 -0.04 2.40 0.83 2nxiE1 GLN 87 HG3 -3.23 -0.06 -0.24 -0.04 2.39 -1.19 2nxiE1 GLN 87 HE21 0.20 -0.01 0.01 -0.04 6.97 7.13 2nxiE1 GLN 87 HE22 -0.17 0.02 0.01 -0.04 7.69 7.50 2nxiE1 ALA 88 H -0.09 0.55 0.05 -0.55 8.40 8.35 2nxiE1 ALA 88 HA -0.04 0.04 0.38 -0.75 4.34 3.96 2nxiE1 ALA 88 HB3 -0.01 -0.00 0.06 -0.04 1.41 1.42 2nxiE1 GLU 89 H 0.02 0.10 -0.04 -0.55 8.60 8.13 2nxiE1 GLU 89 HA 0.02 0.12 0.26 -0.75 4.29 3.94 2nxiE1 GLU 89 HB2 0.05 -0.00 0.01 -0.04 2.09 2.11 2nxiE1 GLU 89 HB3 0.03 0.05 -0.05 -0.04 1.99 1.98 2nxiE1 GLU 89 HG2 0.03 0.09 0.01 -0.04 2.34 2.43 2nxiE1 GLU 89 HG3 0.04 -0.09 0.05 -0.04 2.34 2.29 2nxiE1 PRO 90 HA 0.02 0.06 0.36 -0.51 4.44 4.37 2nxiE1 PRO 90 HB2 -0.05 0.01 0.08 -0.04 2.28 2.28 2nxiE1 PRO 90 HB3 0.03 -0.04 0.04 -0.04 2.02 2.01 2nxiE1 PRO 90 HG2 0.15 0.15 0.14 -0.04 2.03 2.42 2nxiE1 PRO 90 HG3 0.11 0.02 0.04 -0.04 2.03 2.16 2nxiE1 PRO 90 HD2 -0.01 -0.06 -1.02 -0.04 3.68 2.55 2nxiE1 PRO 90 HD3 0.06 0.05 -0.10 -0.04 3.65 3.62 2nxiE1 VAL 91 H -0.03 0.48 -0.05 -0.55 8.24 8.09 2nxiE1 VAL 91 HA -0.00 0.00 0.62 -0.75 4.13 4.00 2nxiE1 VAL 91 HB 0.08 -0.07 0.04 -0.04 2.12 2.13 2nxiE1 VAL 91 HG13 -0.01 -0.02 0.05 -0.04 0.97 0.95 2nxiE1 VAL 91 HG23 0.02 0.14 0.06 -0.04 0.95 1.13 2nxiE1 ALA 92 H 0.01 0.61 -0.05 -0.55 8.40 8.41 2nxiE1 ALA 92 HA 0.02 0.06 0.31 -0.75 4.34 3.98 2nxiE1 ALA 92 HB3 0.01 0.00 0.04 -0.04 1.41 1.42 2nxiE1 GLU 93 H 0.02 -0.04 -1.37 -0.55 8.60 6.66 2nxiE1 GLU 93 HA 0.02 0.15 0.70 -0.75 4.29 4.40 2nxiE1 GLU 93 HB2 0.01 0.14 0.05 -0.04 2.09 2.25 2nxiE1 GLU 93 HB3 0.01 -0.06 0.02 -0.04 1.99 1.92 2nxiE1 GLU 93 HG2 0.01 -0.09 0.01 -0.04 2.34 2.22 2nxiE1 GLU 93 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 2nxiE1 VAL 94 H 0.02 0.34 0.17 -0.55 8.24 8.23 2nxiE1 VAL 94 HA 0.02 0.24 0.98 -0.75 4.13 4.61 2nxiE1 VAL 94 HB 0.02 -0.02 0.07 -0.04 2.12 2.14 2nxiE1 VAL 94 HG13 0.04 -0.01 0.07 -0.04 0.97 1.03 2nxiE1 VAL 94 HG23 0.03 -0.02 -0.07 -0.04 0.95 0.84 2nxiE1 ALA 95 H 0.04 0.41 0.12 -0.55 8.40 8.43 2nxiE1 ALA 95 HA 0.06 0.09 0.88 -0.75 4.34 4.62 2nxiE1 ALA 95 HB3 0.07 0.01 -0.17 -0.04 1.41 1.28 2nxiE1 ASP 96 H 0.06 0.37 0.36 -0.55 8.40 8.63 2nxiE1 ASP 96 HA 0.04 0.15 0.56 -0.75 4.63 4.63 2nxiE1 ASP 96 HB2 0.05 0.00 0.07 -0.04 2.71 2.80 2nxiE1 ASP 96 HB3 0.05 0.01 0.07 -0.04 2.70 2.79 2nxiE1 ILE 97 H 0.05 0.34 0.13 -0.55 8.25 8.22 2nxiE1 ILE 97 HA 0.06 0.36 0.94 -0.75 4.18 4.78 2nxiE1 ILE 97 HB 0.02 -0.10 -0.08 -0.04 1.89 1.69 2nxiE1 ILE 97 HG12 0.12 0.10 -0.27 -0.04 1.49 1.40 2nxiE1 ILE 97 HG13 0.05 -0.10 -0.39 -0.04 1.21 0.73 2nxiE1 ILE 97 HG23 0.06 -0.01 -0.44 -0.04 0.93 0.49 2nxiE1 ILE 97 HD13 -0.08 0.00 -0.24 -0.04 0.88 0.52 2nxiE1 ILE 98 H 0.04 0.92 0.24 -0.55 8.25 8.89 2nxiE1 ILE 98 HA 0.02 0.10 0.89 -0.75 4.18 4.44 2nxiE1 ILE 98 HB 0.01 0.07 0.09 -0.04 1.89 2.01 2nxiE1 ILE 98 HG12 0.02 -0.05 -0.13 -0.04 1.49 1.29 2nxiE1 ILE 98 HG13 0.02 0.09 -0.20 -0.04 1.21 1.08 2nxiE1 ILE 98 HG23 -0.02 -0.03 -0.12 -0.04 0.93 0.71 2nxiE1 ILE 98 HD13 0.01 0.01 -0.02 -0.04 0.88 0.83 2nxiE1 GLN 99 H -0.03 0.52 0.18 -0.55 8.47 8.60 2nxiE1 GLN 99 HA -0.07 0.37 0.81 -0.75 4.36 4.72 2nxiE1 GLN 99 HB2 -0.07 0.03 -0.22 -0.04 2.15 1.85 2nxiE1 GLN 99 HB3 -0.09 -0.12 -0.34 -0.04 2.02 1.43 2nxiE1 GLN 99 HG2 -0.19 -0.06 -0.46 -0.04 2.40 1.65 2nxiE1 GLN 99 HG3 -0.20 0.13 -0.15 -0.04 2.39 2.14 2nxiE1 GLN 99 HE21 -0.18 -0.02 -0.18 -0.04 6.97 6.54 2nxiE1 GLN 99 HE22 -0.23 -0.06 -0.26 -0.04 7.69 7.10 2nxiE1 ILE 100 H -0.11 0.53 0.23 -0.55 8.25 8.35 2nxiE1 ILE 100 HA -0.14 0.22 0.95 -0.75 4.18 4.46 2nxiE1 ILE 100 HB -0.08 -0.06 0.05 -0.04 1.89 1.76 2nxiE1 ILE 100 HG12 -0.04 0.02 -0.22 -0.04 1.49 1.21 2nxiE1 ILE 100 HG13 -0.07 0.02 -0.19 -0.04 1.21 0.93 2nxiE1 ILE 100 HG23 -0.06 0.04 -0.33 -0.04 0.93 0.54 2nxiE1 ILE 100 HD13 -0.04 -0.05 -0.52 -0.04 0.88 0.23 2nxiE1 PRO 101 HA -0.24 0.03 0.40 -0.51 4.44 4.12 2nxiE1 PRO 101 HB2 -0.08 -0.09 0.06 -0.04 2.28 2.13 2nxiE1 PRO 101 HB3 -0.15 -0.01 0.07 -0.04 2.02 1.90 2nxiE1 PRO 101 HG2 -0.39 0.03 -0.03 -0.04 2.03 1.61 2nxiE1 PRO 101 HG3 -0.30 0.01 -0.02 -0.04 2.03 1.69 2nxiE1 PRO 101 HD2 -0.20 0.17 0.24 -0.04 3.68 3.86 2nxiE1 PRO 101 HD3 -0.28 0.23 0.22 -0.04 3.65 3.77 2nxiE1 ALA 102 H -0.33 0.11 0.14 -0.55 8.40 7.78 2nxiE1 ALA 102 HA -0.21 0.59 0.29 -0.75 4.34 4.26 2nxiE1 ALA 102 HB3 -0.41 -0.02 0.03 -0.04 1.41 0.96 2nxiE1 PHE 103 H -0.32 0.05 -0.16 -0.55 8.34 7.36 2nxiE1 PHE 103 HA 0.32 0.06 0.42 -0.75 4.62 4.67 2nxiE1 PHE 103 HB2 0.06 -0.02 0.02 -0.04 3.15 3.17 2nxiE1 PHE 103 HB3 0.10 0.06 0.02 -0.04 3.06 3.20 2nxiE1 PHE 103 HD2 0.15 -0.01 -0.01 -0.04 7.28 7.37 2nxiE1 PHE 103 HE2 0.07 0.06 0.01 -0.04 7.38 7.47 2nxiE1 PHE 103 HZ 0.05 0.03 -0.01 -0.04 7.32 7.35 2nxiE1 LEU 104 H 0.09 0.14 -0.33 -0.55 8.37 7.72 2nxiE1 LEU 104 HA 0.11 0.07 0.53 -0.75 4.35 4.31 2nxiE1 LEU 104 HB2 -0.01 0.13 -0.02 -0.04 1.64 1.69 2nxiE1 LEU 104 HB3 0.03 -0.05 0.12 -0.04 1.64 1.70 2nxiE1 LEU 104 HG 0.07 -0.14 0.01 -0.04 1.64 1.54 2nxiE1 LEU 104 HD13 -0.01 0.03 0.09 -0.04 0.93 1.00 2nxiE1 LEU 104 HD23 0.12 0.01 -0.08 -0.04 0.89 0.90 2nxiE1 CYS 105 H 0.05 0.40 -0.47 -0.55 8.50 7.94 2nxiE1 CYS 105 HA -0.01 0.01 0.13 -0.75 4.58 3.96 2nxiE1 CYS 105 HB2 -0.05 -0.07 0.01 -0.04 2.97 2.83 2nxiE1 CYS 105 HB3 -0.07 0.27 0.09 -0.04 2.97 3.23 2nxiE1 ARG 106 H 0.11 0.04 -0.92 -0.55 8.46 7.14 2nxiE1 ARG 106 HA 0.05 0.22 0.86 -0.75 4.34 4.72 2nxiE1 ARG 106 HB2 0.09 0.03 -0.02 -0.04 1.90 1.96 2nxiE1 ARG 106 HB3 0.05 -0.03 0.05 -0.04 1.80 1.83 2nxiE1 ARG 106 HG2 0.29 -0.05 -0.27 -0.04 1.67 1.59 2nxiE1 ARG 106 HG3 0.26 -0.01 -0.06 -0.04 1.67 1.82 2nxiE1 ARG 106 HD2 0.07 0.11 -0.04 -0.04 3.22 3.32 2nxiE1 ARG 106 HD3 0.15 -0.02 -0.07 -0.04 3.22 3.23 2nxiE1 GLN 107 H 0.04 0.67 0.10 -0.55 8.47 8.74 2nxiE1 GLN 107 HA 0.02 0.03 0.53 -0.75 4.36 4.17 2nxiE1 GLN 107 HB2 0.02 0.04 0.24 -0.04 2.15 2.41 2nxiE1 GLN 107 HB3 0.02 -0.13 0.12 -0.04 2.02 2.00 2nxiE1 GLN 107 HG2 0.06 0.05 0.23 -0.04 2.40 2.69 2nxiE1 GLN 107 HG3 0.04 -0.01 0.10 -0.04 2.39 2.48 2nxiE1 GLN 107 HE21 -0.00 0.02 -0.02 -0.04 6.97 6.93 2nxiE1 GLN 107 HE22 0.04 0.08 0.01 -0.04 7.69 7.77 2nxiE1 THR 108 H 0.01 0.29 0.30 -0.55 8.28 8.32 2nxiE1 THR 108 HA 0.00 0.13 0.23 -0.75 4.39 4.00 2nxiE1 THR 108 HB -0.00 -0.07 0.09 -0.04 4.32 4.29 2nxiE1 THR 108 HG23 -0.01 0.02 -0.05 -0.04 1.22 1.13 2nxiE1 ASP 109 H 0.02 0.07 -0.18 -0.55 8.40 7.76 2nxiE1 ASP 109 HA 0.03 0.17 0.54 -0.75 4.63 4.61 2nxiE1 ASP 109 HB2 0.03 -0.06 0.10 -0.04 2.71 2.74 2nxiE1 ASP 109 HB3 0.04 -0.01 0.00 -0.04 2.70 2.69 2nxiE1 LEU 110 H 0.02 0.12 -0.11 -0.55 8.37 7.85 2nxiE1 LEU 110 HA -0.01 -0.06 0.24 -0.75 4.35 3.77 2nxiE1 LEU 110 HB2 0.00 -0.10 0.00 -0.04 1.64 1.50 2nxiE1 LEU 110 HB3 -0.00 0.22 -0.01 -0.04 1.64 1.80 2nxiE1 LEU 110 HG -0.05 0.07 -0.22 -0.04 1.64 1.40 2nxiE1 LEU 110 HD13 -0.07 -0.09 -0.41 -0.04 0.93 0.33 2nxiE1 LEU 110 HD23 -0.05 0.10 -0.15 -0.04 0.89 0.76 2nxiE1 LEU 111 H 0.01 0.30 -0.57 -0.55 8.37 7.57 2nxiE1 LEU 111 HA -0.00 0.05 0.42 -0.75 4.35 4.07 2nxiE1 LEU 111 HB2 0.01 0.07 -0.06 -0.04 1.64 1.62 2nxiE1 LEU 111 HB3 0.01 0.03 -0.18 -0.04 1.64 1.46 2nxiE1 LEU 111 HG -0.00 0.03 -0.27 -0.04 1.64 1.36 2nxiE1 LEU 111 HD13 -0.00 0.05 -0.17 -0.04 0.93 0.77 2nxiE1 LEU 111 HD23 -0.01 -0.02 -0.17 -0.04 0.89 0.65 2nxiE1 LEU 112 H 0.02 0.50 0.01 -0.55 8.37 8.36 2nxiE1 LEU 112 HA 0.05 0.11 0.41 -0.75 4.35 4.17 2nxiE1 LEU 112 HB2 0.04 -0.05 0.18 -0.04 1.64 1.78 2nxiE1 LEU 112 HB3 0.06 -0.00 0.06 -0.04 1.64 1.72 2nxiE1 LEU 112 HG 0.04 0.18 0.11 -0.04 1.64 1.93 2nxiE1 LEU 112 HD13 0.06 -0.05 -0.05 -0.04 0.93 0.84 2nxiE1 LEU 112 HD23 0.14 0.02 -0.02 -0.04 0.89 0.99 2nxiE1 ALA 113 H 0.02 0.43 -0.35 -0.55 8.40 7.94 2nxiE1 ALA 113 HA 0.02 0.05 0.37 -0.75 4.34 4.03 2nxiE1 ALA 113 HB3 0.00 -0.02 0.11 -0.04 1.41 1.47 2nxiE1 ALA 114 H -0.01 0.29 -0.02 -0.55 8.40 8.12 2nxiE1 ALA 114 HA 0.00 -0.05 0.28 -0.75 4.34 3.81 2nxiE1 ALA 114 HB3 -0.01 0.01 0.01 -0.04 1.41 1.38 2nxiE1 ALA 115 H 0.01 0.37 -0.55 -0.55 8.40 7.68 2nxiE1 ALA 115 HA 0.01 0.00 0.33 -0.75 4.34 3.93 2nxiE1 ALA 115 HB3 0.02 0.00 0.09 -0.04 1.41 1.48 2nxiE1 LYS 116 H 0.01 0.47 -0.01 -0.55 8.42 8.34 2nxiE1 LYS 116 HA 0.00 0.17 0.75 -0.75 4.32 4.49 2nxiE1 LYS 116 HB2 0.00 -0.13 0.21 -0.04 1.87 1.91 2nxiE1 LYS 116 HB3 0.00 0.16 0.22 -0.04 1.79 2.13 2nxiE1 LYS 116 HG2 0.02 0.45 0.35 -0.04 1.46 2.24 2nxiE1 LYS 116 HG3 0.01 -0.13 -0.02 -0.04 1.46 1.29 2nxiE1 LYS 116 HD2 0.02 0.02 0.06 -0.04 1.69 1.75 2nxiE1 LYS 116 HD3 0.02 -0.16 -0.02 -0.04 1.68 1.49 2nxiE1 LYS 116 HE2 0.02 -0.09 0.00 -0.04 2.99 2.88 2nxiE1 LYS 116 HE3 0.01 -0.06 -0.01 -0.04 2.99 2.90 2nxiE1 THR 117 H 0.01 0.40 -0.42 -0.55 8.28 7.72 2nxiE1 THR 117 HA 0.01 0.04 0.51 -0.75 4.39 4.20 2nxiE1 THR 117 HB 0.01 -0.04 0.09 -0.04 4.32 4.34 2nxiE1 THR 117 HG23 0.01 -0.00 -0.14 -0.04 1.22 1.05 2nxiE1 GLY 118 H 0.01 0.25 -0.58 -0.55 8.43 7.56 2nxiE1 GLY 118 HA2 0.01 0.01 0.30 -0.51 4.01 3.81 2nxiE1 GLY 118 HA3 0.01 0.07 0.55 -0.51 4.01 4.13 2nxiE1 ARG 119 H 0.02 0.09 -0.72 -0.55 8.46 7.29 2nxiE1 ARG 119 HA 0.03 0.04 0.40 -0.75 4.34 4.05 2nxiE1 ARG 119 HB2 0.02 -0.09 -0.01 -0.04 1.90 1.78 2nxiE1 ARG 119 HB3 0.03 0.02 -0.11 -0.04 1.80 1.71 2nxiE1 ARG 119 HG2 0.03 0.01 -0.09 -0.04 1.67 1.58 2nxiE1 ARG 119 HG3 0.04 0.01 0.14 -0.04 1.67 1.81 2nxiE1 ARG 119 HD2 0.02 -0.09 0.03 -0.04 3.22 3.14 2nxiE1 ARG 119 HD3 0.02 -0.07 0.12 -0.04 3.22 3.25 2nxiE1 ALA 120 H 0.05 0.50 0.36 -0.55 8.40 8.77 2nxiE1 ALA 120 HA 0.03 0.08 0.69 -0.75 4.34 4.39 2nxiE1 ALA 120 HB3 0.13 -0.01 0.10 -0.04 1.41 1.59 2nxiE1 VAL 121 H 0.03 0.58 0.33 -0.55 8.24 8.63 2nxiE1 VAL 121 HA 0.04 0.24 1.06 -0.75 4.13 4.72 2nxiE1 VAL 121 HB 0.01 -0.03 0.06 -0.04 2.12 2.13 2nxiE1 VAL 121 HG13 0.00 -0.02 -0.19 -0.04 0.97 0.72 2nxiE1 VAL 121 HG23 0.01 0.03 -0.35 -0.04 0.95 0.61 2nxiE1 ASN 122 H 0.02 0.69 0.15 -0.55 8.53 8.85 2nxiE1 ASN 122 HA 0.10 0.27 0.96 -0.75 4.76 5.33 2nxiE1 ASN 122 HB2 0.11 0.06 -0.27 -0.04 2.88 2.74 2nxiE1 ASN 122 HB3 -0.01 -0.04 -0.15 -0.04 2.79 2.55 2nxiE1 ASN 122 HD21 -0.24 -0.06 -0.35 -0.04 7.03 6.35 2nxiE1 ASN 122 HD22 -0.13 -0.03 -0.27 -0.04 7.74 7.26 2nxiE1 VAL 123 H -0.00 0.58 0.19 -0.55 8.24 8.46 2nxiE1 VAL 123 HA -0.08 0.01 0.78 -0.75 4.13 4.08 2nxiE1 VAL 123 HB -0.03 0.00 0.06 -0.04 2.12 2.11 2nxiE1 VAL 123 HG13 -0.06 0.03 -0.16 -0.04 0.97 0.73 2nxiE1 VAL 123 HG23 -0.01 0.03 -0.10 -0.04 0.95 0.83 2nxiE1 LYS 124 H -0.16 0.54 0.16 -0.55 8.42 8.40 2nxiE1 LYS 124 HA -0.23 0.06 0.64 -0.75 4.32 4.05 2nxiE1 LYS 124 HB2 -0.26 -0.03 0.09 -0.04 1.87 1.63 2nxiE1 LYS 124 HB3 -0.32 0.02 -0.02 -0.04 1.79 1.43 2nxiE1 LYS 124 HG2 -0.31 0.07 -0.13 -0.04 1.46 1.06 2nxiE1 LYS 124 HG3 -0.40 -0.15 -0.08 -0.04 1.46 0.80 2nxiE1 LYS 124 HD2 -0.43 0.05 -0.12 -0.04 1.69 1.15 2nxiE1 LYS 124 HD3 -0.43 0.04 -0.22 -0.04 1.68 1.03 2nxiE1 LYS 124 HE2 -1.11 -0.01 -0.18 -0.04 2.99 1.65 2nxiE1 LYS 124 HE3 -0.84 0.02 -0.19 -0.04 2.99 1.94 2nxiE1 LYS 125 H -0.17 0.54 0.26 -0.55 8.42 8.50 2nxiE1 LYS 125 HA -0.16 -0.00 0.36 -0.75 4.32 3.76 2nxiE1 LYS 125 HB2 -0.12 0.01 0.04 -0.04 1.87 1.76 2nxiE1 LYS 125 HB3 -0.17 -0.07 0.15 -0.04 1.79 1.66 2nxiE1 LYS 125 HG2 -0.22 0.13 -0.25 -0.04 1.46 1.08 2nxiE1 LYS 125 HG3 -0.19 -0.08 -0.05 -0.04 1.46 1.10 2nxiE1 LYS 125 HD2 -0.18 0.06 -0.32 -0.04 1.69 1.21 2nxiE1 LYS 125 HD3 -0.10 0.00 -0.11 -0.04 1.68 1.43 2nxiE1 LYS 125 HE2 -0.14 -0.04 -0.07 -0.04 2.99 2.71 2nxiE1 LYS 125 HE3 -0.13 -0.05 -0.05 -0.04 2.99 2.72 2nxiE1 GLY 126 H -0.34 0.09 0.18 -0.55 8.43 7.82 2nxiE1 GLY 126 HA2 -0.42 0.00 0.45 -0.51 4.01 3.54 2nxiE1 GLY 126 HA3 -1.11 0.03 0.34 -0.51 4.01 2.76 2nxiE1 GLN 127 H -0.23 0.11 0.14 -0.55 8.47 7.95 2nxiE1 GLN 127 HA -0.14 0.32 0.48 -0.75 4.36 4.27 2nxiE1 GLN 127 HB2 0.15 -0.03 0.05 -0.04 2.15 2.28 2nxiE1 GLN 127 HB3 0.05 -0.09 0.11 -0.04 2.02 2.05 2nxiE1 GLN 127 HG2 0.06 0.02 -0.05 -0.04 2.40 2.39 2nxiE1 GLN 127 HG3 -0.06 0.23 -0.05 -0.04 2.39 2.46 2nxiE1 GLN 127 HE21 -0.44 -0.11 -0.00 -0.04 6.97 6.37 2nxiE1 GLN 127 HE22 -0.02 0.08 -0.02 -0.04 7.69 7.68 2nxiE1 PHE 128 H -0.90 -0.04 -0.64 -0.55 8.34 6.21 2nxiE1 PHE 128 HA 0.01 0.19 0.72 -0.75 4.62 4.78 2nxiE1 PHE 128 HB2 0.01 0.03 0.10 -0.04 3.15 3.24 2nxiE1 PHE 128 HB3 0.03 -0.01 -0.00 -0.04 3.06 3.03 2nxiE1 PHE 128 HD2 0.05 -0.00 -0.20 -0.04 7.28 7.08 2nxiE1 PHE 128 HE2 0.12 -0.02 -0.03 -0.04 7.38 7.41 2nxiE1 PHE 128 HZ 0.06 0.13 0.04 -0.04 7.32 7.50 2nxiE1 LEU 129 H -0.41 0.69 -0.17 -0.55 8.37 7.93 2nxiE1 LEU 129 HA -0.00 0.10 0.85 -0.75 4.35 4.54 2nxiE1 LEU 129 HB2 -0.38 -0.14 0.03 -0.04 1.64 1.11 2nxiE1 LEU 129 HB3 -0.26 0.05 0.04 -0.04 1.64 1.43 2nxiE1 LEU 129 HG -0.11 0.12 -0.14 -0.04 1.64 1.46 2nxiE1 LEU 129 HD13 0.08 0.01 -0.02 -0.04 0.93 0.96 2nxiE1 LEU 129 HD23 -0.09 -0.00 -0.11 -0.04 0.89 0.64 2nxiE1 ALA 130 H -0.15 0.10 0.15 -0.55 8.40 7.95 2nxiE1 ALA 130 HA -0.44 0.19 0.56 -0.75 4.34 3.90 2nxiE1 ALA 130 HB3 -0.76 0.00 0.08 -0.04 1.41 0.69 2nxiE1 PRO 131 HA -0.18 0.11 0.39 -0.51 4.44 4.26 2nxiE1 PRO 131 HB2 -0.24 0.02 0.07 -0.04 2.28 2.09 2nxiE1 PRO 131 HB3 -0.11 0.07 0.13 -0.04 2.02 2.06 2nxiE1 PRO 131 HG2 -0.30 0.04 0.07 -0.04 2.03 1.79 2nxiE1 PRO 131 HG3 -0.27 0.06 0.11 -0.04 2.03 1.90 2nxiE1 PRO 131 HD2 -1.45 0.09 0.19 -0.04 3.68 2.47 2nxiE1 PRO 131 HD3 -0.53 0.21 0.24 -0.04 3.65 3.53 2nxiE1 TRP 132 H -1.05 0.14 -0.14 -0.55 7.97 6.37 2nxiE1 TRP 132 HA 0.54 0.17 0.44 -0.75 4.62 5.02 2nxiE1 TRP 132 HB2 0.11 0.03 0.07 -0.04 3.23 3.40 2nxiE1 TRP 132 HB3 0.23 0.07 0.06 -0.04 3.23 3.55 2nxiE1 TRP 132 HD1 0.02 0.02 -0.20 -0.04 7.22 7.02 2nxiE1 TRP 132 HE1 0.03 0.03 -0.02 -0.04 10.20 10.19 2nxiE1 TRP 132 HE3 0.09 0.04 -0.01 -0.04 7.59 7.67 2nxiE1 TRP 132 HZ2 0.03 0.02 0.00 -0.04 7.44 7.45 2nxiE1 TRP 132 HZ3 0.03 0.03 -0.02 -0.04 7.13 7.14 2nxiE1 TRP 132 HH2 0.02 0.02 0.00 -0.04 7.19 7.19 2nxiE1 ASP 133 H -0.25 0.42 -0.60 -0.55 8.40 7.43 2nxiE1 ASP 133 HA 0.03 0.11 0.61 -0.75 4.63 4.62 2nxiE1 ASP 133 HB2 -0.10 0.21 0.08 -0.04 2.71 2.85 2nxiE1 ASP 133 HB3 -0.01 -0.01 0.14 -0.04 2.70 2.78 2nxiE1 THR 134 H 0.06 0.45 -0.37 -0.55 8.28 7.86 2nxiE1 THR 134 HA -0.04 0.10 0.63 -0.75 4.39 4.33 2nxiE1 THR 134 HB 0.14 -0.01 0.09 -0.04 4.32 4.51 2nxiE1 THR 134 HG23 -0.01 0.00 -0.05 -0.04 1.22 1.13 2nxiE1 LYS 135 H -0.44 0.25 -0.44 -0.55 8.42 7.23 2nxiE1 LYS 135 HA -1.79 0.17 0.49 -0.75 4.32 2.44 2nxiE1 LYS 135 HB2 -1.80 0.09 0.12 -0.04 1.87 0.23 2nxiE1 LYS 135 HB3 -0.63 -0.04 0.10 -0.04 1.79 1.17 2nxiE1 LYS 135 HG2 -0.55 -0.03 -0.09 -0.04 1.46 0.75 2nxiE1 LYS 135 HG3 -1.38 0.06 0.03 -0.04 1.46 0.13 2nxiE1 LYS 135 HD2 -0.65 0.01 0.02 -0.04 1.69 1.03 2nxiE1 LYS 135 HD3 -0.31 -0.03 -0.02 -0.04 1.68 1.28 2nxiE1 LYS 135 HE2 0.20 0.06 -0.02 -0.04 2.99 3.18 2nxiE1 LYS 135 HE3 0.05 -0.01 -0.01 -0.04 2.99 2.98 2nxiE1 ASN 136 H -0.26 0.18 -0.12 -0.55 8.53 7.78 2nxiE1 ASN 136 HA -0.16 0.09 0.37 -0.75 4.76 4.31 2nxiE1 ASN 136 HB2 -0.09 0.08 0.05 -0.04 2.88 2.88 2nxiE1 ASN 136 HB3 -0.08 0.02 0.02 -0.04 2.79 2.70 2nxiE1 ASN 136 HD21 -0.05 0.01 0.02 -0.04 7.03 6.96 2nxiE1 ASN 136 HD22 -0.05 0.02 0.04 -0.04 7.74 7.71 2nxiE1 VAL 137 H -0.14 0.11 -0.65 -0.55 8.24 7.01 2nxiE1 VAL 137 HA -0.04 0.08 0.44 -0.75 4.13 3.86 2nxiE1 VAL 137 HB -0.03 0.14 0.06 -0.04 2.12 2.25 2nxiE1 VAL 137 HG13 -0.01 -0.00 -0.09 -0.04 0.97 0.83 2nxiE1 VAL 137 HG23 -0.03 0.02 0.04 -0.04 0.95 0.94 2nxiE1 VAL 138 H -0.11 0.44 -0.14 -0.55 8.24 7.89 2nxiE1 VAL 138 HA 0.02 0.03 0.48 -0.75 4.13 3.90 2nxiE1 VAL 138 HB -0.04 0.09 0.21 -0.04 2.12 2.33 2nxiE1 VAL 138 HG13 0.08 0.06 -0.03 -0.04 0.97 1.04 2nxiE1 VAL 138 HG23 0.19 0.06 0.03 -0.04 0.95 1.18 2nxiE1 GLU 139 H -0.09 0.39 -0.23 -0.55 8.60 8.12 2nxiE1 GLU 139 HA 0.01 0.07 0.38 -0.75 4.29 4.00 2nxiE1 GLU 139 HB2 -0.08 0.04 0.06 -0.04 2.09 2.07 2nxiE1 GLU 139 HB3 -0.08 0.05 0.07 -0.04 1.99 1.99 2nxiE1 GLU 139 HG2 -0.03 -0.00 -0.13 -0.04 2.34 2.14 2nxiE1 GLU 139 HG3 0.01 0.00 0.05 -0.04 2.34 2.36 2nxiE1 LYS 140 H -0.02 0.27 -0.60 -0.55 8.42 7.52 2nxiE1 LYS 140 HA 0.01 0.05 0.49 -0.75 4.32 4.12 2nxiE1 LYS 140 HB2 -0.01 0.21 0.13 -0.04 1.87 2.16 2nxiE1 LYS 140 HB3 0.01 -0.08 -0.07 -0.04 1.79 1.61 2nxiE1 LYS 140 HG2 -0.06 -0.07 0.01 -0.04 1.46 1.30 2nxiE1 LYS 140 HG3 -0.05 0.30 0.07 -0.04 1.46 1.74 2nxiE1 LYS 140 HD2 -0.02 0.04 -0.03 -0.04 1.69 1.64 2nxiE1 LYS 140 HD3 -0.02 -0.09 -0.03 -0.04 1.68 1.51 2nxiE1 LYS 140 HE2 -0.04 -0.06 0.00 -0.04 2.99 2.85 2nxiE1 LYS 140 HE3 -0.04 0.01 -0.05 -0.04 2.99 2.86 2nxiE1 LEU 141 H 0.02 0.37 -0.15 -0.55 8.37 8.06 2nxiE1 LEU 141 HA 0.04 0.05 0.40 -0.75 4.35 4.09 2nxiE1 LEU 141 HB2 0.02 0.12 0.14 -0.04 1.64 1.88 2nxiE1 LEU 141 HB3 0.02 -0.01 -0.05 -0.04 1.64 1.55 2nxiE1 LEU 141 HG 0.01 0.11 0.00 -0.04 1.64 1.73 2nxiE1 LEU 141 HD13 0.01 -0.02 -0.08 -0.04 0.93 0.80 2nxiE1 LEU 141 HD23 0.01 -0.03 -0.10 -0.04 0.89 0.73 2nxiE1 LYS 142 H 0.04 0.64 -0.07 -0.55 8.42 8.48 2nxiE1 LYS 142 HA 0.02 0.30 0.30 -0.75 4.32 4.19 2nxiE1 LYS 142 HB2 0.06 -0.02 0.07 -0.04 1.87 1.93 2nxiE1 LYS 142 HB3 0.04 -0.03 -0.01 -0.04 1.79 1.74 2nxiE1 LYS 142 HG2 0.02 0.10 -0.00 -0.04 1.46 1.54 2nxiE1 LYS 142 HG3 0.03 0.13 -0.00 -0.04 1.46 1.58 2nxiE1 LYS 142 HD2 0.03 -0.01 -0.00 -0.04 1.69 1.66 2nxiE1 LYS 142 HD3 0.04 0.02 -0.02 -0.04 1.68 1.67 2nxiE1 LYS 142 HE2 0.04 -0.02 -0.03 -0.04 2.99 2.95 2nxiE1 LYS 142 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 2nxiE1 PHE 143 H 0.18 0.30 -0.51 -0.55 8.34 7.76 2nxiE1 PHE 143 HA -0.01 0.01 0.41 -0.75 4.62 4.29 2nxiE1 PHE 143 HB2 -0.01 0.12 0.17 -0.04 3.15 3.38 2nxiE1 PHE 143 HB3 -0.01 0.12 0.08 -0.04 3.06 3.21 2nxiE1 PHE 143 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 2nxiE1 PHE 143 HE2 -0.00 -0.04 0.01 -0.04 7.38 7.30 2nxiE1 PHE 143 HZ -0.00 -0.05 0.01 -0.04 7.32 7.24 2nxiE1 GLY 144 H 0.10 0.24 -0.77 -0.55 8.43 7.46 2nxiE1 GLY 144 HA2 0.03 0.03 0.64 -0.51 4.01 4.20 2nxiE1 GLY 144 HA3 0.06 -0.06 0.36 -0.51 4.01 3.85 2nxiE1 GLY 145 H -0.03 0.45 -0.59 -0.55 8.43 7.71 2nxiE1 GLY 145 HA2 -0.04 -0.02 0.31 -0.51 4.01 3.74 2nxiE1 GLY 145 HA3 -0.03 0.06 0.58 -0.51 4.01 4.11 2nxiE1 ALA 146 H 0.00 0.10 -0.50 -0.55 8.40 7.45 2nxiE1 ALA 146 HA -0.00 0.09 0.36 -0.75 4.34 4.04 2nxiE1 ALA 146 HB3 0.00 -0.05 -0.03 -0.04 1.41 1.29 2nxiE1 LYS 147 H -0.01 0.06 0.20 -0.55 8.42 8.12 2nxiE1 LYS 147 HA -0.01 0.22 0.97 -0.75 4.32 4.74 2nxiE1 LYS 147 HB2 -0.01 -0.01 0.09 -0.04 1.87 1.90 2nxiE1 LYS 147 HB3 -0.01 -0.06 0.08 -0.04 1.79 1.76 2nxiE1 LYS 147 HG2 -0.01 0.07 -0.05 -0.04 1.46 1.43 2nxiE1 LYS 147 HG3 -0.01 0.15 -0.05 -0.04 1.46 1.51 2nxiE1 LYS 147 HD2 -0.01 -0.06 0.02 -0.04 1.69 1.60 2nxiE1 LYS 147 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.63 2nxiE1 LYS 147 HE2 -0.00 -0.01 0.01 -0.04 2.99 2.95 2nxiE1 LYS 147 HE3 -0.00 -0.06 0.01 -0.04 2.99 2.89 2nxiE1 GLU 148 H -0.03 0.09 0.11 -0.55 8.60 8.23 2nxiE1 GLU 148 HA -0.14 0.21 0.94 -0.75 4.29 4.54 2nxiE1 GLU 148 HB2 -0.04 0.04 0.04 -0.04 2.09 2.09 2nxiE1 GLU 148 HB3 -0.02 -0.03 0.23 -0.04 1.99 2.13 2nxiE1 GLU 148 HG2 0.01 -0.09 -0.08 -0.04 2.34 2.14 2nxiE1 GLU 148 HG3 -0.40 0.07 -0.12 -0.04 2.34 1.85 2nxiE1 ILE 149 H -0.19 0.26 0.06 -0.55 8.25 7.84 2nxiE1 ILE 149 HA -0.09 0.33 1.11 -0.75 4.18 4.77 2nxiE1 ILE 149 HB -0.05 0.03 0.07 -0.04 1.89 1.90 2nxiE1 ILE 149 HG12 0.00 -0.01 -0.08 -0.04 1.49 1.37 2nxiE1 ILE 149 HG13 -0.01 0.01 -0.14 -0.04 1.21 1.02 2nxiE1 ILE 149 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.77 2nxiE1 ILE 149 HD13 -0.03 -0.03 -0.62 -0.04 0.88 0.15 2nxiE1 TYR 150 H 0.06 0.61 0.46 -0.55 8.29 8.86 2nxiE1 TYR 150 HA -0.01 0.22 0.86 -0.75 4.56 4.87 2nxiE1 TYR 150 HB2 -0.04 -0.09 -0.06 -0.04 3.06 2.83 2nxiE1 TYR 150 HB3 -0.05 -0.05 -0.20 -0.04 2.98 2.65 2nxiE1 TYR 150 HD2 -0.03 -0.03 -0.31 -0.04 7.15 6.74 2nxiE1 TYR 150 HE2 -0.02 0.02 -0.16 -0.04 6.85 6.65 2nxiE1 LEU 151 H 0.10 0.68 0.25 -0.55 8.37 8.85 2nxiE1 LEU 151 HA 0.01 0.19 0.93 -0.75 4.35 4.73 2nxiE1 LEU 151 HB2 0.03 0.11 0.04 -0.04 1.64 1.78 2nxiE1 LEU 151 HB3 0.02 -0.08 -0.04 -0.04 1.64 1.50 2nxiE1 LEU 151 HG 0.10 0.02 -0.32 -0.04 1.64 1.39 2nxiE1 LEU 151 HD13 0.25 0.02 -0.12 -0.04 0.93 1.04 2nxiE1 LEU 151 HD23 0.05 -0.00 0.01 -0.04 0.89 0.91 2nxiE1 THR 152 H -0.09 0.64 0.24 -0.55 8.28 8.52 2nxiE1 THR 152 HA -0.08 0.40 1.15 -0.75 4.39 5.10 2nxiE1 THR 152 HB -0.25 -0.09 -0.02 -0.04 4.32 3.92 2nxiE1 THR 152 HG23 -0.33 -0.02 -0.42 -0.04 1.22 0.42 2nxiE1 GLU 153 H -0.05 0.71 0.38 -0.55 8.60 9.09 2nxiE1 GLU 153 HA -0.12 0.07 0.61 -0.75 4.29 4.10 2nxiE1 GLU 153 HB2 -0.05 0.07 0.04 -0.04 2.09 2.11 2nxiE1 GLU 153 HB3 0.09 0.04 0.24 -0.04 1.99 2.32 2nxiE1 GLU 153 HG2 -0.13 0.04 -0.09 -0.04 2.34 2.12 2nxiE1 GLU 153 HG3 0.03 -0.05 -0.20 -0.04 2.34 2.08 2nxiE1 ARG 154 H -0.16 0.29 0.15 -0.55 8.46 8.19 2nxiE1 ARG 154 HA -0.18 0.14 0.85 -0.75 4.34 4.39 2nxiE1 ARG 154 HB2 -0.20 -0.11 0.09 -0.04 1.90 1.64 2nxiE1 ARG 154 HB3 -0.29 -0.04 -0.19 -0.04 1.80 1.25 2nxiE1 ARG 154 HG2 -0.26 0.08 -0.05 -0.04 1.67 1.41 2nxiE1 ARG 154 HG3 -0.19 0.21 -0.12 -0.04 1.67 1.53 2nxiE1 ARG 154 HD2 -0.36 -0.13 -0.02 -0.04 3.22 2.67 2nxiE1 ARG 154 HD3 -0.27 -0.06 -0.02 -0.04 3.22 2.84 2nxiE1 GLY 155 H -0.12 -0.02 -0.05 -0.55 8.43 7.69 2nxiE1 GLY 155 HA2 -0.10 0.06 0.27 -0.51 4.01 3.73 2nxiE1 GLY 155 HA3 -0.06 0.22 0.58 -0.51 4.01 4.24 2nxiE1 THR 156 H -0.08 0.49 0.33 -0.55 8.28 8.47 2nxiE1 THR 156 HA -0.07 0.15 1.00 -0.75 4.39 4.71 2nxiE1 THR 156 HB -0.08 -0.04 0.10 -0.04 4.32 4.26 2nxiE1 THR 156 HG23 -0.05 0.08 0.00 -0.04 1.22 1.21 2nxiE1 THR 157 H 0.02 0.47 0.30 -0.55 8.28 8.53 2nxiE1 THR 157 HA 0.09 0.09 0.49 -0.75 4.39 4.30 2nxiE1 THR 157 HB 0.08 0.04 0.16 -0.04 4.32 4.56 2nxiE1 THR 157 HG23 0.07 -0.01 -0.11 -0.04 1.22 1.13 2nxiE1 PHE 158 H 0.16 0.72 0.27 -0.55 8.34 8.94 2nxiE1 PHE 158 HA -0.03 0.05 0.77 -0.75 4.62 4.65 2nxiE1 PHE 158 HB2 -0.03 -0.02 -0.09 -0.04 3.15 2.98 2nxiE1 PHE 158 HB3 -0.02 0.02 -0.09 -0.04 3.06 2.92 2nxiE1 PHE 158 HD2 -0.03 0.03 -0.05 -0.04 7.28 7.20 2nxiE1 PHE 158 HE2 -0.02 -0.01 -0.05 -0.04 7.38 7.26 2nxiE1 PHE 158 HZ -0.02 -0.01 -0.05 -0.04 7.32 7.20 2nxiE1 GLY 159 H -0.12 0.09 -0.03 -0.55 8.43 7.82 2nxiE1 GLY 159 HA2 -0.39 -0.01 0.29 -0.51 4.01 3.39 2nxiE1 GLY 159 HA3 -0.34 0.13 0.50 -0.51 4.01 3.78 2nxiE1 TYR 160 H -0.28 0.10 0.12 -0.55 8.29 7.67 2nxiE1 TYR 160 HA 0.00 0.05 0.62 -0.75 4.56 4.49 2nxiE1 TYR 160 HB2 -0.02 0.02 0.08 -0.04 3.06 3.11 2nxiE1 TYR 160 HB3 -0.00 0.03 0.01 -0.04 2.98 2.98 2nxiE1 TYR 160 HD2 -0.01 0.03 -0.02 -0.04 7.15 7.10 2nxiE1 TYR 160 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.78 2nxiE1 ASN 161 H 0.16 0.07 0.13 -0.55 8.53 8.34 2nxiE1 ASN 161 HA 0.09 0.11 0.29 -0.75 4.76 4.49 2nxiE1 ASN 161 HB2 0.07 0.09 -0.06 -0.04 2.88 2.94 2nxiE1 ASN 161 HB3 0.06 0.04 -0.03 -0.04 2.79 2.81 2nxiE1 ASN 161 HD21 0.02 -0.03 -0.10 -0.04 7.03 6.89 2nxiE1 ASN 161 HD22 0.09 0.07 -0.29 -0.04 7.74 7.56 2nxiE1 ASN 162 H 0.09 0.16 -0.22 -0.55 8.53 8.01 2nxiE1 ASN 162 HA 0.08 0.03 0.49 -0.75 4.76 4.60 2nxiE1 ASN 162 HB2 0.07 0.16 -0.36 -0.04 2.88 2.71 2nxiE1 ASN 162 HB3 0.09 0.21 -0.18 -0.04 2.79 2.87 2nxiE1 ASN 162 HD21 0.21 -0.06 -0.08 -0.04 7.03 7.06 2nxiE1 ASN 162 HD22 0.24 0.06 -0.10 -0.04 7.74 7.90 2nxiE1 LEU 163 H 0.07 0.25 0.11 -0.55 8.37 8.24 2nxiE1 LEU 163 HA 0.08 0.25 1.01 -0.75 4.35 4.93 2nxiE1 LEU 163 HB2 0.02 0.18 0.04 -0.04 1.64 1.84 2nxiE1 LEU 163 HB3 -0.00 -0.11 -0.03 -0.04 1.64 1.46 2nxiE1 LEU 163 HG 0.06 -0.09 -0.25 -0.04 1.64 1.31 2nxiE1 LEU 163 HD13 0.02 0.06 -0.01 -0.04 0.93 0.96 2nxiE1 LEU 163 HD23 0.04 -0.02 -0.34 -0.04 0.89 0.53 2nxiE1 VAL 164 H -0.03 0.57 0.31 -0.55 8.24 8.54 2nxiE1 VAL 164 HA -0.14 0.23 0.97 -0.75 4.13 4.44 2nxiE1 VAL 164 HB -0.59 0.05 -0.08 -0.04 2.12 1.45 2nxiE1 VAL 164 HG13 -0.30 0.01 -0.11 -0.04 0.97 0.54 2nxiE1 VAL 164 HG23 -0.37 0.00 -0.07 -0.04 0.95 0.47 2nxiE1 VAL 165 H -0.14 0.24 0.09 -0.55 8.24 7.88 2nxiE1 VAL 165 HA -0.23 0.09 0.94 -0.75 4.13 4.18 2nxiE1 VAL 165 HB -0.22 0.03 0.15 -0.04 2.12 2.04 2nxiE1 VAL 165 HG13 -1.09 -0.02 -0.21 -0.04 0.97 -0.39 2nxiE1 VAL 165 HG23 -0.00 0.02 -0.14 -0.04 0.95 0.78 2nxiE1 ASP 166 H -0.22 0.23 0.03 -0.55 8.40 7.89 2nxiE1 ASP 166 HA -0.11 0.17 0.68 -0.75 4.63 4.61 2nxiE1 ASP 166 HB2 -0.13 0.09 0.05 -0.04 2.71 2.69 2nxiE1 ASP 166 HB3 -0.15 -0.00 0.22 -0.04 2.70 2.73 2nxiE1 PHE 167 H 0.05 0.37 0.05 -0.55 8.34 8.26 2nxiE1 PHE 167 HA -0.08 0.02 0.24 -0.75 4.62 4.05 2nxiE1 PHE 167 HB2 -0.08 0.02 0.08 -0.04 3.15 3.13 2nxiE1 PHE 167 HB3 -0.09 0.09 0.08 -0.04 3.06 3.10 2nxiE1 PHE 167 HD2 -0.13 0.05 0.01 -0.04 7.28 7.16 2nxiE1 PHE 167 HE2 -0.35 -0.01 -0.03 -0.04 7.38 6.95 2nxiE1 PHE 167 HZ -0.42 0.05 -0.01 -0.04 7.32 6.90 2nxiE1 ARG 168 H 0.01 0.04 -0.66 -0.55 8.46 7.30 2nxiE1 ARG 168 HA 0.04 0.17 0.45 -0.75 4.34 4.25 2nxiE1 ARG 168 HB2 0.04 -0.03 0.01 -0.04 1.90 1.87 2nxiE1 ARG 168 HB3 0.08 0.03 0.03 -0.04 1.80 1.89 2nxiE1 ARG 168 HG2 0.04 0.08 0.00 -0.04 1.67 1.75 2nxiE1 ARG 168 HG3 0.04 -0.07 -0.03 -0.04 1.67 1.57 2nxiE1 ARG 168 HD2 0.09 0.02 -0.01 -0.04 3.22 3.28 2nxiE1 ARG 168 HD3 0.05 0.03 -0.01 -0.04 3.22 3.24 2nxiE1 SER 169 H -0.07 0.51 -0.10 -0.55 8.46 8.26 2nxiE1 SER 169 HA -0.04 -0.00 0.40 -0.75 4.49 4.08 2nxiE1 SER 169 HB2 -0.12 -0.04 0.08 -0.04 3.95 3.83 2nxiE1 SER 169 HB3 -0.15 -0.00 0.14 -0.04 3.93 3.89 2nxiE1 LEU 170 H -0.03 0.26 -0.39 -0.55 8.37 7.67 2nxiE1 LEU 170 HA -0.05 -0.02 0.39 -0.75 4.35 3.91 2nxiE1 LEU 170 HB2 0.02 0.15 0.12 -0.04 1.64 1.88 2nxiE1 LEU 170 HB3 -0.04 0.27 -0.01 -0.04 1.64 1.82 2nxiE1 LEU 170 HG 0.01 -0.04 -0.04 -0.04 1.64 1.54 2nxiE1 LEU 170 HD13 -0.03 -0.06 -0.08 -0.04 0.93 0.72 2nxiE1 LEU 170 HD23 0.10 0.03 -0.10 -0.04 0.89 0.88 2nxiE1 PRO 171 HA -0.10 0.13 0.37 -0.51 4.44 4.32 2nxiE1 PRO 171 HB2 -0.04 -0.00 -0.02 -0.04 2.28 2.18 2nxiE1 PRO 171 HB3 -0.05 0.08 0.10 -0.04 2.02 2.11 2nxiE1 PRO 171 HG2 -0.01 0.17 0.09 -0.04 2.03 2.24 2nxiE1 PRO 171 HG3 -0.01 -0.01 0.08 -0.04 2.03 2.06 2nxiE1 PRO 171 HD2 -0.01 0.00 -0.05 -0.04 3.68 3.59 2nxiE1 PRO 171 HD3 -0.03 0.19 0.10 -0.04 3.65 3.87 2nxiE1 ILE 172 H -0.06 0.19 -0.63 -0.55 8.25 7.20 2nxiE1 ILE 172 HA -0.12 0.07 0.41 -0.75 4.18 3.79 2nxiE1 ILE 172 HB -0.01 0.00 0.17 -0.04 1.89 2.01 2nxiE1 ILE 172 HG12 0.07 0.34 0.01 -0.04 1.49 1.87 2nxiE1 ILE 172 HG13 0.22 -0.16 -0.09 -0.04 1.21 1.14 2nxiE1 ILE 172 HG23 0.23 -0.04 -0.30 -0.04 0.93 0.78 2nxiE1 ILE 172 HD13 0.18 -0.01 -0.04 -0.04 0.88 0.97 2nxiE1 MET 173 H -0.14 0.62 0.12 -0.55 8.47 8.52 2nxiE1 MET 173 HA -0.55 -0.03 0.32 -0.75 4.52 3.50 2nxiE1 MET 173 HB2 -0.10 0.10 0.03 -0.04 2.15 2.14 2nxiE1 MET 173 HB3 -0.01 -0.04 -0.03 -0.04 2.03 1.91 2nxiE1 MET 173 HG2 0.14 0.06 0.08 -0.04 2.63 2.86 2nxiE1 MET 173 HG3 -0.04 0.16 0.15 -0.04 2.56 2.79 2nxiE1 MET 173 HE3 -0.05 -0.01 -0.20 -0.04 2.10 1.79 2nxiE1 LYS 174 H -0.26 0.50 -0.45 -0.55 8.42 7.66 2nxiE1 LYS 174 HA -0.18 0.15 0.35 -0.75 4.32 3.88 2nxiE1 LYS 174 HB2 -0.15 0.32 0.08 -0.04 1.87 2.08 2nxiE1 LYS 174 HB3 -0.17 0.09 -0.06 -0.04 1.79 1.61 2nxiE1 LYS 174 HG2 -0.09 -0.01 0.02 -0.04 1.46 1.33 2nxiE1 LYS 174 HG3 -0.08 -0.07 0.12 -0.04 1.46 1.39 2nxiE1 LYS 174 HD2 -0.09 -0.07 -0.03 -0.04 1.69 1.45 2nxiE1 LYS 174 HD3 -0.12 0.02 -0.12 -0.04 1.68 1.41 2nxiE1 LYS 174 HE2 -0.20 0.04 -0.23 -0.04 2.99 2.56 2nxiE1 LYS 174 HE3 -0.08 0.05 -0.06 -0.04 2.99 2.85 2nxiE1 GLN 175 H -0.76 0.37 -0.78 -0.55 8.47 6.75 2nxiE1 GLN 175 HA -0.23 0.08 0.50 -0.75 4.36 3.95 2nxiE1 GLN 175 HB2 -1.54 0.00 0.11 -0.04 2.15 0.69 2nxiE1 GLN 175 HB3 -0.24 -0.10 0.02 -0.04 2.02 1.66 2nxiE1 GLN 175 HG2 -0.18 -0.07 0.07 -0.04 2.40 2.18 2nxiE1 GLN 175 HG3 -0.37 0.25 0.14 -0.04 2.39 2.36 2nxiE1 GLN 175 HE21 0.03 -0.18 0.02 -0.04 6.97 6.80 2nxiE1 GLN 175 HE22 -0.82 0.40 0.10 -0.04 7.69 7.33 2nxiE1 TRP 176 H -1.09 0.40 -0.03 -0.55 7.97 6.70 2nxiE1 TRP 176 HA 0.00 0.22 0.93 -0.75 4.62 5.01 2nxiE1 TRP 176 HB2 0.00 -0.05 0.21 -0.04 3.23 3.35 2nxiE1 TRP 176 HB3 0.01 -0.01 -0.02 -0.04 3.23 3.17 2nxiE1 TRP 176 HD1 -0.01 0.02 -0.20 -0.04 7.22 6.99 2nxiE1 TRP 176 HE1 -0.00 -0.09 -0.20 -0.04 10.20 9.86 2nxiE1 TRP 176 HE3 0.03 0.05 -0.10 -0.04 7.59 7.53 2nxiE1 TRP 176 HZ2 0.08 -0.02 -0.11 -0.04 7.44 7.35 2nxiE1 TRP 176 HZ3 0.06 -0.01 -0.01 -0.04 7.13 7.13 2nxiE1 TRP 176 HH2 0.16 -0.09 -0.02 -0.04 7.19 7.20 2nxiE1 ALA 177 H -0.10 0.39 -0.16 -0.55 8.40 7.99 2nxiE1 ALA 177 HA 0.00 0.03 0.28 -0.75 4.34 3.89 2nxiE1 ALA 177 HB3 0.10 0.05 -0.06 -0.04 1.41 1.45 2nxiE1 LYS 178 H -0.09 0.37 0.22 -0.55 8.42 8.37 2nxiE1 LYS 178 HA 0.00 0.13 0.65 -0.75 4.32 4.35 2nxiE1 LYS 178 HB2 -0.02 0.03 0.16 -0.04 1.87 1.99 2nxiE1 LYS 178 HB3 0.19 -0.02 0.07 -0.04 1.79 1.99 2nxiE1 LYS 178 HG2 -0.01 0.03 0.04 -0.04 1.46 1.49 2nxiE1 LYS 178 HG3 -0.15 0.02 0.09 -0.04 1.46 1.38 2nxiE1 LYS 178 HD2 -0.26 -0.02 -0.02 -0.04 1.69 1.35 2nxiE1 LYS 178 HD3 0.16 0.03 0.02 -0.04 1.68 1.84 2nxiE1 LYS 178 HE2 0.00 0.02 0.02 -0.04 2.99 2.98 2nxiE1 LYS 178 HE3 -0.09 -0.01 0.02 -0.04 2.99 2.87 2nxiE1 VAL 179 H 0.04 0.11 0.25 -0.55 8.24 8.09 2nxiE1 VAL 179 HA 0.03 0.34 1.19 -0.75 4.13 4.94 2nxiE1 VAL 179 HB -0.01 -0.07 0.17 -0.04 2.12 2.18 2nxiE1 VAL 179 HG13 0.00 -0.02 -0.09 -0.04 0.97 0.83 2nxiE1 VAL 179 HG23 -0.06 0.07 -0.21 -0.04 0.95 0.70 2nxiE1 ILE 180 H 0.00 0.76 0.41 -0.55 8.25 8.87 2nxiE1 ILE 180 HA -0.01 0.49 0.92 -0.75 4.18 4.82 2nxiE1 ILE 180 HB -0.09 -0.09 -0.20 -0.04 1.89 1.47 2nxiE1 ILE 180 HG12 -0.17 0.09 -0.33 -0.04 1.49 1.03 2nxiE1 ILE 180 HG13 -0.04 -0.06 -0.54 -0.04 1.21 0.54 2nxiE1 ILE 180 HG23 -0.06 -0.03 -0.54 -0.04 0.93 0.26 2nxiE1 ILE 180 HD13 -0.35 -0.01 -0.32 -0.04 0.88 0.16 2nxiE1 TYR 181 H 0.12 0.52 0.37 -0.55 8.29 8.75 2nxiE1 TYR 181 HA -0.03 0.13 1.08 -0.75 4.56 4.99 2nxiE1 TYR 181 HB2 0.06 0.05 -0.02 -0.04 3.06 3.11 2nxiE1 TYR 181 HB3 0.09 0.02 0.16 -0.04 2.98 3.21 2nxiE1 TYR 181 HD2 0.03 -0.04 -0.05 -0.04 7.15 7.05 2nxiE1 TYR 181 HE2 0.01 -0.05 -0.18 -0.04 6.85 6.58 2nxiE1 ASP 182 H -0.41 0.72 0.25 -0.55 8.40 8.41 2nxiE1 ASP 182 HA -0.00 0.23 0.76 -0.75 4.63 4.86 2nxiE1 ASP 182 HB2 -0.36 0.05 -0.01 -0.04 2.71 2.35 2nxiE1 ASP 182 HB3 -0.27 0.05 0.29 -0.04 2.70 2.73 2nxiE1 ALA 183 H -0.11 0.69 0.39 -0.55 8.40 8.83 2nxiE1 ALA 183 HA -0.20 0.13 0.56 -0.75 4.34 4.07 2nxiE1 ALA 183 HB3 0.17 0.03 0.09 -0.04 1.41 1.66 2nxiE1 THR 184 H 0.05 0.01 -0.15 -0.55 8.28 7.65 2nxiE1 THR 184 HA 0.01 0.33 1.02 -0.75 4.39 5.00 2nxiE1 THR 184 HB -0.10 0.05 -0.02 -0.04 4.32 4.21 2nxiE1 THR 184 HG23 -0.03 0.06 0.09 -0.04 1.22 1.30 2nxiE1 HIS 185 H 0.15 0.04 -0.02 -0.55 8.41 8.03 2nxiE1 HIS 185 HA -0.02 0.12 0.59 -0.75 4.63 4.57 2nxiE1 HIS 185 HB2 -0.12 -0.00 0.08 -0.04 3.26 3.18 2nxiE1 HIS 185 HB3 -0.10 0.13 0.03 -0.04 3.20 3.22 2nxiE1 HIS 185 HD2 -0.07 0.02 -0.03 -0.04 6.97 6.84 2nxiE1 HIS 185 HE1 0.14 0.01 -0.12 -0.04 7.75 7.74 2nxiE1 SER 186 H -0.02 0.15 -0.23 -0.55 8.46 7.81 2nxiE1 SER 186 HA -0.01 0.20 0.15 -0.75 4.49 4.09 2nxiE1 SER 186 HB2 0.08 0.02 -0.09 -0.04 3.95 3.92 2nxiE1 SER 186 HB3 0.08 -0.06 -0.17 -0.04 3.93 3.75 2nxiE1 VAL 187 H 0.05 0.11 -0.52 -0.55 8.24 7.33 2nxiE1 VAL 187 HA 0.05 0.22 0.65 -0.75 4.13 4.29 2nxiE1 VAL 187 HB 0.17 -0.02 0.10 -0.04 2.12 2.33 2nxiE1 VAL 187 HG13 0.17 -0.03 -0.25 -0.04 0.97 0.81 2nxiE1 VAL 187 HG23 0.08 -0.02 -0.21 -0.04 0.95 0.76 2nxiE1 GLN 188 H 0.02 0.21 -0.71 -0.55 8.47 7.45 2nxiE1 GLN 188 HA 0.02 0.01 0.54 -0.75 4.36 4.18 2nxiE1 GLN 188 HB2 -0.06 0.03 0.09 -0.04 2.15 2.17 2nxiE1 GLN 188 HB3 0.00 0.30 0.17 -0.04 2.02 2.46 2nxiE1 GLN 188 HG2 0.03 -0.01 -0.52 -0.04 2.40 1.86 2nxiE1 GLN 188 HG3 -0.01 -0.03 -0.09 -0.04 2.39 2.22 2nxiE1 GLN 188 HE21 0.09 -0.06 -0.05 -0.04 6.97 6.91 2nxiE1 GLN 188 HE22 0.06 0.01 -0.12 -0.04 7.69 7.60 2nxiE1 LEU 189 H 0.04 0.26 0.14 -0.55 8.37 8.26 2nxiE1 LEU 189 HA 0.06 0.16 0.53 -0.75 4.35 4.34 2nxiE1 LEU 189 HB2 0.05 -0.08 -0.07 -0.04 1.64 1.50 2nxiE1 LEU 189 HB3 0.05 0.22 -0.07 -0.04 1.64 1.80 2nxiE1 LEU 189 HG 0.06 -0.06 0.03 -0.04 1.64 1.63 2nxiE1 LEU 189 HD13 0.06 0.01 -0.04 -0.04 0.93 0.92 2nxiE1 LEU 189 HD23 0.06 0.05 -0.03 -0.04 0.89 0.93 2nxiE1 PRO 190 HA 0.07 -0.10 0.34 -0.51 4.44 4.24 2nxiE1 PRO 190 HB2 0.11 0.01 -0.03 -0.04 2.28 2.33 2nxiE1 PRO 190 HB3 0.11 0.03 0.04 -0.04 2.02 2.16 2nxiE1 PRO 190 HG2 0.09 -0.11 -0.02 -0.04 2.03 1.95 2nxiE1 PRO 190 HG3 0.10 0.07 -0.06 -0.04 2.03 2.09 2nxiE1 PRO 190 HD2 0.07 0.09 -0.05 -0.04 3.68 3.74 2nxiE1 PRO 190 HD3 0.06 0.33 0.06 -0.04 3.65 4.06 2nxiE1 GLY 191 H 0.06 0.06 0.19 -0.55 8.43 8.19 2nxiE1 GLY 191 HA2 0.03 -0.06 0.37 -0.51 4.01 3.84 2nxiE1 GLY 191 HA3 0.04 0.08 0.45 -0.51 4.01 4.07 2nxiE1 GLY 192 H 0.04 0.46 -0.23 -0.55 8.43 8.15 2nxiE1 GLY 192 HA2 0.03 0.11 0.13 -0.51 4.01 3.77 2nxiE1 GLY 192 HA3 0.03 0.11 0.24 -0.51 4.01 3.88 2nxiE1 GLY 199 HA2 0.06 0.05 0.30 -0.51 4.01 3.91 2nxiE1 GLY 199 HA3 0.04 -0.02 0.17 -0.51 4.01 3.69 2nxiE1 MET 200 H 0.14 0.47 0.11 -0.55 8.47 8.64 2nxiE1 MET 200 HA 0.08 0.15 0.92 -0.75 4.52 4.92 2nxiE1 MET 200 HB2 0.62 0.00 0.18 -0.04 2.15 2.91 2nxiE1 MET 200 HB3 0.18 -0.07 0.04 -0.04 2.03 2.14 2nxiE1 MET 200 HG2 0.17 0.02 -0.06 -0.04 2.63 2.71 2nxiE1 MET 200 HG3 0.36 0.02 0.01 -0.04 2.56 2.91 2nxiE1 MET 200 HE3 0.08 0.00 -0.08 -0.04 2.10 2.06 2nxiE1 ARG 201 H 0.02 0.30 0.12 -0.55 8.46 8.36 2nxiE1 ARG 201 HA 0.05 0.09 0.43 -0.75 4.34 4.16 2nxiE1 ARG 201 HB2 0.00 0.40 0.20 -0.04 1.90 2.46 2nxiE1 ARG 201 HB3 -0.01 -0.06 0.15 -0.04 1.80 1.85 2nxiE1 ARG 201 HG2 0.00 -0.09 -0.17 -0.04 1.67 1.37 2nxiE1 ARG 201 HG3 0.01 0.01 0.07 -0.04 1.67 1.72 2nxiE1 ARG 201 HD2 -0.01 -0.05 0.02 -0.04 3.22 3.14 2nxiE1 ARG 201 HD3 -0.01 -0.08 0.04 -0.04 3.22 3.13 2nxiE1 GLU 202 H -0.09 0.11 -0.24 -0.55 8.60 7.83 2nxiE1 GLU 202 HA -0.08 0.08 0.41 -0.75 4.29 3.94 2nxiE1 GLU 202 HB2 -0.27 0.03 0.17 -0.04 2.09 1.98 2nxiE1 GLU 202 HB3 -0.17 -0.00 0.10 -0.04 1.99 1.88 2nxiE1 GLU 202 HG2 -1.18 0.06 -0.29 -0.04 2.34 0.89 2nxiE1 GLU 202 HG3 -0.60 0.03 -0.02 -0.04 2.34 1.70 2nxiE1 PHE 203 H 0.10 0.27 -0.82 -0.55 8.34 7.34 2nxiE1 PHE 203 HA 0.06 0.18 0.93 -0.75 4.62 5.03 2nxiE1 PHE 203 HB2 0.06 0.20 0.04 -0.04 3.15 3.40 2nxiE1 PHE 203 HB3 0.07 -0.05 0.08 -0.04 3.06 3.12 2nxiE1 PHE 203 HD2 0.03 0.00 0.02 -0.04 7.28 7.30 2nxiE1 PHE 203 HE2 0.02 0.00 -0.02 -0.04 7.38 7.34 2nxiE1 PHE 203 HZ 0.02 0.00 -0.03 -0.04 7.32 7.28 2nxiE1 ILE 204 H 0.15 0.42 0.11 -0.55 8.25 8.38 2nxiE1 ILE 204 HA 0.20 0.13 0.47 -0.75 4.18 4.22 2nxiE1 ILE 204 HB 0.11 -0.03 0.18 -0.04 1.89 2.10 2nxiE1 ILE 204 HG12 0.09 0.07 0.15 -0.04 1.49 1.77 2nxiE1 ILE 204 HG13 0.09 0.00 0.23 -0.04 1.21 1.50 2nxiE1 ILE 204 HG23 0.10 0.08 -0.07 -0.04 0.93 1.00 2nxiE1 ILE 204 HD13 0.03 -0.02 0.02 -0.04 0.88 0.86 2nxiE1 PHE 205 H 0.26 0.16 -0.07 -0.55 8.34 8.13 2nxiE1 PHE 205 HA 0.06 0.06 0.48 -0.75 4.62 4.46 2nxiE1 PHE 205 HB2 0.03 -0.00 0.07 -0.04 3.15 3.21 2nxiE1 PHE 205 HB3 0.03 0.08 0.05 -0.04 3.06 3.17 2nxiE1 PHE 205 HD2 0.02 -0.01 0.03 -0.04 7.28 7.28 2nxiE1 PHE 205 HE2 0.00 0.02 -0.03 -0.04 7.38 7.33 2nxiE1 PHE 205 HZ -0.00 0.03 -0.03 -0.04 7.32 7.28 2nxiE1 PRO 206 HA -0.19 0.05 0.40 -0.51 4.44 4.19 2nxiE1 PRO 206 HB2 0.16 0.09 0.04 -0.04 2.28 2.53 2nxiE1 PRO 206 HB3 0.03 0.03 0.07 -0.04 2.02 2.11 2nxiE1 PRO 206 HG2 0.09 0.22 0.12 -0.04 2.03 2.42 2nxiE1 PRO 206 HG3 -0.01 0.02 0.04 -0.04 2.03 2.04 2nxiE1 PRO 206 HD2 0.18 -0.02 -0.47 -0.04 3.68 3.33 2nxiE1 PRO 206 HD3 0.19 0.02 -0.00 -0.04 3.65 3.82 2nxiE1 LEU 207 H 0.15 0.48 -0.37 -0.55 8.37 8.10 2nxiE1 LEU 207 HA -0.01 0.07 0.56 -0.75 4.35 4.22 2nxiE1 LEU 207 HB2 0.27 0.18 0.08 -0.04 1.64 2.13 2nxiE1 LEU 207 HB3 0.28 -0.08 0.01 -0.04 1.64 1.81 2nxiE1 LEU 207 HG 0.15 0.08 0.02 -0.04 1.64 1.85 2nxiE1 LEU 207 HD13 0.15 -0.01 -0.09 -0.04 0.93 0.93 2nxiE1 LEU 207 HD23 0.15 -0.01 -0.01 -0.04 0.89 0.97 2nxiE1 ILE 208 H 0.17 0.38 -0.21 -0.55 8.25 8.04 2nxiE1 ILE 208 HA 0.18 0.02 0.46 -0.75 4.18 4.09 2nxiE1 ILE 208 HB 0.30 0.10 0.18 -0.04 1.89 2.43 2nxiE1 ILE 208 HG12 0.36 -0.10 0.04 -0.04 1.49 1.75 2nxiE1 ILE 208 HG13 0.31 0.57 0.22 -0.04 1.21 2.27 2nxiE1 ILE 208 HG23 0.20 -0.02 -0.13 -0.04 0.93 0.95 2nxiE1 ILE 208 HD13 0.20 -0.05 -0.08 -0.04 0.88 0.91 2nxiE1 ARG 209 H -0.08 0.48 -0.09 -0.55 8.46 8.22 2nxiE1 ARG 209 HA -0.07 0.02 0.34 -0.75 4.34 3.88 2nxiE1 ARG 209 HB2 -0.21 0.12 0.04 -0.04 1.90 1.81 2nxiE1 ARG 209 HB3 -0.17 -0.00 0.03 -0.04 1.80 1.61 2nxiE1 ARG 209 HG2 -0.30 -0.07 -0.00 -0.04 1.67 1.25 2nxiE1 ARG 209 HG3 -0.55 0.21 0.03 -0.04 1.67 1.32 2nxiE1 ARG 209 HD2 -0.27 0.01 -0.02 -0.04 3.22 2.89 2nxiE1 ARG 209 HD3 -0.90 -0.05 -0.05 -0.04 3.22 2.18 2nxiE1 ALA 210 H -0.20 0.22 -0.52 -0.55 8.40 7.35 2nxiE1 ALA 210 HA -0.33 0.06 0.39 -0.75 4.34 3.71 2nxiE1 ALA 210 HB3 -0.67 0.05 0.09 -0.04 1.41 0.84 2nxiE1 ALA 211 H -0.27 0.41 -0.16 -0.55 8.40 7.84 2nxiE1 ALA 211 HA -0.08 0.01 0.37 -0.75 4.34 3.89 2nxiE1 ALA 211 HB3 -0.23 0.01 0.08 -0.04 1.41 1.22 2nxiE1 VAL 212 H -0.05 0.51 -0.13 -0.55 8.24 8.03 2nxiE1 VAL 212 HA 0.02 0.03 0.44 -0.75 4.13 3.86 2nxiE1 VAL 212 HB -0.09 0.04 0.00 -0.04 2.12 2.03 2nxiE1 VAL 212 HG13 -0.02 0.01 -0.01 -0.04 0.97 0.90 2nxiE1 VAL 212 HG23 -0.05 0.02 0.00 -0.04 0.95 0.88 2nxiE1 ALA 213 H -0.09 0.46 -0.23 -0.55 8.40 8.00 2nxiE1 ALA 213 HA 0.05 -0.01 0.32 -0.75 4.34 3.95 2nxiE1 ALA 213 HB3 -0.10 -0.00 0.09 -0.04 1.41 1.36 2nxiE1 VAL 214 H -0.12 0.32 -0.39 -0.55 8.24 7.50 2nxiE1 VAL 214 HA -0.05 0.03 0.49 -0.75 4.13 3.85 2nxiE1 VAL 214 HB -0.07 0.04 0.09 -0.04 2.12 2.15 2nxiE1 VAL 214 HG13 -0.02 0.00 -0.04 -0.04 0.97 0.87 2nxiE1 VAL 214 HG23 -0.22 0.04 0.02 -0.04 0.95 0.75 2nxiE1 GLY 215 H -0.15 0.37 -0.16 -0.55 8.43 7.94 2nxiE1 GLY 215 HA2 -1.01 0.03 0.32 -0.51 4.01 2.84 2nxiE1 GLY 215 HA3 -0.98 0.18 0.90 -0.51 4.01 3.60 2nxiE1 CYS 216 H -0.03 0.29 0.19 -0.55 8.50 8.40 2nxiE1 CYS 216 HA -0.01 0.12 0.74 -0.75 4.58 4.68 2nxiE1 CYS 216 HB2 0.10 0.04 -0.03 -0.04 2.97 3.04 2nxiE1 CYS 216 HB3 0.06 0.04 -0.18 -0.04 2.97 2.85 2nxiE1 ASP 217 H 0.05 0.18 0.30 -0.55 8.40 8.38 2nxiE1 ASP 217 HA 0.18 0.13 0.55 -0.75 4.63 4.75 2nxiE1 ASP 217 HB2 0.07 -0.03 0.15 -0.04 2.71 2.87 2nxiE1 ASP 217 HB3 0.08 0.06 0.20 -0.04 2.70 3.00 2nxiE1 GLY 218 H -0.01 0.16 -0.18 -0.55 8.43 7.85 2nxiE1 GLY 218 HA2 -1.62 0.14 0.52 -0.51 4.01 2.55 2nxiE1 GLY 218 HA3 -0.48 0.03 0.44 -0.51 4.01 3.49 2nxiE1 VAL 219 H -0.46 0.50 0.35 -0.55 8.24 8.08 2nxiE1 VAL 219 HA 0.11 0.06 1.06 -0.75 4.13 4.60 2nxiE1 VAL 219 HB 0.10 0.01 0.05 -0.04 2.12 2.24 2nxiE1 VAL 219 HG13 0.15 0.00 -0.04 -0.04 0.97 1.05 2nxiE1 VAL 219 HG23 0.45 0.01 -0.10 -0.04 0.95 1.27 2nxiE1 PHE 220 H 0.09 0.68 0.34 -0.55 8.34 8.90 2nxiE1 PHE 220 HA -0.13 0.39 0.90 -0.75 4.62 5.02 2nxiE1 PHE 220 HB2 -0.15 0.06 -0.23 -0.04 3.15 2.78 2nxiE1 PHE 220 HB3 -0.16 -0.08 -0.14 -0.04 3.06 2.64 2nxiE1 PHE 220 HD2 -0.12 -0.09 -0.22 -0.04 7.28 6.82 2nxiE1 PHE 220 HE2 -0.01 -0.05 -0.23 -0.04 7.38 7.05 2nxiE1 PHE 220 HZ -0.05 -0.03 -0.24 -0.04 7.32 6.95 2nxiE1 MET 221 H -0.48 0.76 0.27 -0.55 8.47 8.47 2nxiE1 MET 221 HA -0.13 -0.07 0.78 -0.75 4.52 4.35 2nxiE1 MET 221 HB2 -0.07 0.06 -0.04 -0.04 2.15 2.06 2nxiE1 MET 221 HB3 -0.04 0.01 -0.20 -0.04 2.03 1.76 2nxiE1 MET 221 HG2 -0.14 0.05 -0.10 -0.04 2.63 2.40 2nxiE1 MET 221 HG3 -0.14 -0.03 -0.14 -0.04 2.56 2.21 2nxiE1 MET 221 HE3 -0.02 0.00 -0.16 -0.04 2.10 1.88 2nxiE1 GLU 222 H -0.14 0.10 0.11 -0.55 8.60 8.13 2nxiE1 GLU 222 HA -0.27 0.24 0.77 -0.75 4.29 4.28 2nxiE1 GLU 222 HB2 -0.07 0.02 0.04 -0.04 2.09 2.04 2nxiE1 GLU 222 HB3 -0.07 -0.06 0.00 -0.04 1.99 1.82 2nxiE1 GLU 222 HG2 -0.23 0.09 -0.30 -0.04 2.34 1.87 2nxiE1 GLU 222 HG3 0.04 -0.09 -0.09 -0.04 2.34 2.16 2nxiE1 THR 223 H -0.13 1.03 0.50 -0.55 8.28 9.13 2nxiE1 THR 223 HA -0.02 0.12 1.06 -0.75 4.39 4.80 2nxiE1 THR 223 HB -0.06 0.00 -0.14 -0.04 4.32 4.08 2nxiE1 THR 223 HG23 -0.08 -0.03 -0.03 -0.04 1.22 1.04 2nxiE1 HIS 224 H 0.06 0.64 0.19 -0.55 8.41 8.75 2nxiE1 HIS 224 HA -0.01 0.12 0.55 -0.75 4.63 4.54 2nxiE1 HIS 224 HB2 -0.02 0.05 -0.33 -0.04 3.26 2.91 2nxiE1 HIS 224 HB3 -0.02 -0.01 -0.29 -0.04 3.20 2.83 2nxiE1 HIS 224 HD2 -0.01 -0.08 -0.00 -0.04 6.97 6.83 2nxiE1 HIS 224 HE1 -0.01 0.03 -0.07 -0.04 7.75 7.66 2nxiE1 PRO 225 HA 0.03 0.01 0.51 -0.51 4.44 4.48 2nxiE1 PRO 225 HB2 0.04 -0.01 0.11 -0.04 2.28 2.38 2nxiE1 PRO 225 HB3 0.00 0.08 0.08 -0.04 2.02 2.15 2nxiE1 PRO 225 HG2 -0.15 0.07 0.09 -0.04 2.03 2.00 2nxiE1 PRO 225 HG3 -0.08 0.07 0.06 -0.04 2.03 2.04 2nxiE1 PRO 225 HD2 -1.18 0.11 0.14 -0.04 3.68 2.71 2nxiE1 PRO 225 HD3 -0.33 0.14 0.15 -0.04 3.65 3.57 2nxiE1 GLU 226 H 0.58 0.17 -0.19 -0.55 8.60 8.62 2nxiE1 GLU 226 HA 0.05 0.25 0.85 -0.75 4.29 4.69 2nxiE1 GLU 226 HB2 0.10 0.02 0.11 -0.04 2.09 2.28 2nxiE1 GLU 226 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 2nxiE1 GLU 226 HG2 0.04 0.09 -0.07 -0.04 2.34 2.36 2nxiE1 GLU 226 HG3 0.07 -0.08 -0.25 -0.04 2.34 2.04 2nxiE1 PRO 227 HA -0.32 -0.03 0.23 -0.51 4.44 3.82 2nxiE1 PRO 227 HB2 -0.06 0.04 0.00 -0.04 2.28 2.22 2nxiE1 PRO 227 HB3 -0.07 0.17 -0.11 -0.04 2.02 1.97 2nxiE1 PRO 227 HG2 -0.01 0.08 -0.14 -0.04 2.03 1.92 2nxiE1 PRO 227 HG3 0.01 0.00 -0.45 -0.04 2.03 1.55 2nxiE1 PRO 227 HD2 -0.01 0.10 0.12 -0.04 3.68 3.85 2nxiE1 PRO 227 HD3 0.06 0.31 -0.30 -0.04 3.65 3.68 2nxiE1 GLU 228 H -0.07 0.10 -0.22 -0.55 8.60 7.86 2nxiE1 GLU 228 HA -0.06 0.10 0.34 -0.75 4.29 3.91 2nxiE1 GLU 228 HB2 -0.03 0.04 -0.02 -0.04 2.09 2.04 2nxiE1 GLU 228 HB3 -0.03 0.03 0.08 -0.04 1.99 2.02 2nxiE1 GLU 228 HG2 -0.04 -0.12 -0.07 -0.04 2.34 2.07 2nxiE1 GLU 228 HG3 -0.04 0.03 -0.10 -0.04 2.34 2.19 2nxiE1 LYS 229 H -0.12 0.21 -0.47 -0.55 8.42 7.48 2nxiE1 LYS 229 HA -0.07 0.21 0.79 -0.75 4.32 4.50 2nxiE1 LYS 229 HB2 -0.02 -0.01 0.10 -0.04 1.87 1.90 2nxiE1 LYS 229 HB3 -0.02 -0.01 0.17 -0.04 1.79 1.89 2nxiE1 LYS 229 HG2 -0.02 0.07 -0.08 -0.04 1.46 1.38 2nxiE1 LYS 229 HG3 -0.03 -0.10 -0.13 -0.04 1.46 1.17 2nxiE1 LYS 229 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.62 2nxiE1 LYS 229 HD3 0.00 0.01 0.01 -0.04 1.68 1.65 2nxiE1 LYS 229 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 2nxiE1 LYS 229 HE3 -0.00 -0.02 -0.04 -0.04 2.99 2.89 2nxiE1 ALA 230 H -0.20 0.43 -0.36 -0.55 8.40 7.73 2nxiE1 ALA 230 HA -0.25 0.06 0.55 -0.75 4.34 3.95 2nxiE1 ALA 230 HB3 -0.24 -0.06 0.04 -0.04 1.41 1.10 2nxiE1 LEU 231 H -0.06 0.05 0.13 -0.55 8.37 7.94 2nxiE1 LEU 231 HA -0.10 0.30 0.91 -0.75 4.35 4.71 2nxiE1 LEU 231 HB2 -0.36 -0.04 0.03 -0.04 1.64 1.22 2nxiE1 LEU 231 HB3 -0.48 -0.05 0.05 -0.04 1.64 1.12 2nxiE1 LEU 231 HG -0.24 0.08 -0.17 -0.04 1.64 1.27 2nxiE1 LEU 231 HD13 -1.05 -0.01 -0.01 -0.04 0.93 -0.18 2nxiE1 LEU 231 HD23 -0.18 0.02 0.05 -0.04 0.89 0.74 2nxiE1 SER 232 H -0.01 0.12 -0.03 -0.55 8.46 8.00 2nxiE1 SER 232 HA 0.04 0.10 0.52 -0.75 4.49 4.40 2nxiE1 SER 232 HB2 0.18 0.14 -0.31 -0.04 3.95 3.92 2nxiE1 SER 232 HB3 0.10 -0.07 -0.10 -0.04 3.93 3.83 2nxiE1 ASP 233 H 0.01 0.21 0.08 -0.55 8.40 8.16 2nxiE1 ASP 233 HA -0.03 0.08 0.32 -0.75 4.63 4.25 2nxiE1 ASP 233 HB2 -0.04 0.26 -0.01 -0.04 2.71 2.88 2nxiE1 ASP 233 HB3 -0.09 -0.02 0.13 -0.04 2.70 2.68 2nxiE1 ALA 234 H -0.03 0.09 -0.29 -0.55 8.40 7.62 2nxiE1 ALA 234 HA -0.09 0.07 0.23 -0.75 4.34 3.80 2nxiE1 ALA 234 HB3 -0.07 0.05 -0.05 -0.04 1.41 1.31 2nxiE1 SER 235 H -0.03 -0.14 -0.73 -0.55 8.46 7.02 2nxiE1 SER 235 HA -0.02 0.15 0.58 -0.75 4.49 4.45 2nxiE1 SER 235 HB2 -0.01 -0.04 -0.00 -0.04 3.95 3.86 2nxiE1 SER 235 HB3 0.00 0.20 0.03 -0.04 3.93 4.12 2nxiE1 THR 236 H -0.04 0.03 -0.07 -0.55 8.28 7.66 2nxiE1 THR 236 HA -0.01 0.15 0.58 -0.75 4.39 4.35 2nxiE1 THR 236 HB -0.07 0.07 0.14 -0.04 4.32 4.42 2nxiE1 THR 236 HG23 -0.03 -0.03 -0.11 -0.04 1.22 1.01 2nxiE1 GLN 237 H -0.04 0.19 -0.39 -0.55 8.47 7.68 2nxiE1 GLN 237 HA -0.03 0.05 0.43 -0.75 4.36 4.05 2nxiE1 GLN 237 HB2 -0.06 0.06 -0.07 -0.04 2.15 2.04 2nxiE1 GLN 237 HB3 -0.00 -0.07 -0.22 -0.04 2.02 1.69 2nxiE1 GLN 237 HG2 -0.04 0.25 -0.16 -0.04 2.40 2.41 2nxiE1 GLN 237 HG3 -0.05 -0.11 -0.21 -0.04 2.39 1.98 2nxiE1 GLN 237 HE21 0.05 -0.45 0.07 -0.04 6.97 6.60 2nxiE1 GLN 237 HE22 0.07 -0.01 -0.03 -0.04 7.69 7.67 2nxiE1 LEU 238 H -0.02 0.41 0.29 -0.55 8.37 8.50 2nxiE1 LEU 238 HA -0.01 0.22 0.82 -0.75 4.35 4.62 2nxiE1 LEU 238 HB2 -0.02 0.06 0.04 -0.04 1.64 1.67 2nxiE1 LEU 238 HB3 -0.03 -0.04 0.09 -0.04 1.64 1.61 2nxiE1 LEU 238 HG -0.04 0.03 -0.19 -0.04 1.64 1.40 2nxiE1 LEU 238 HD13 -0.02 0.01 0.00 -0.04 0.93 0.87 2nxiE1 LEU 238 HD23 -0.05 -0.02 -0.15 -0.04 0.89 0.63 2nxiE1 PRO 239 HA 0.02 0.20 0.49 -0.51 4.44 4.64 2nxiE1 PRO 239 HB2 -0.01 -0.08 0.11 -0.04 2.28 2.25 2nxiE1 PRO 239 HB3 0.00 0.07 0.15 -0.04 2.02 2.20 2nxiE1 PRO 239 HG2 -0.01 0.05 0.10 -0.04 2.03 2.13 2nxiE1 PRO 239 HG3 -0.01 0.05 0.12 -0.04 2.03 2.15 2nxiE1 PRO 239 HD2 -0.02 0.06 0.19 -0.04 3.68 3.87 2nxiE1 PRO 239 HD3 -0.01 0.31 0.28 -0.04 3.65 4.19 2nxiE1 LEU 240 H 0.03 0.60 0.31 -0.55 8.37 8.77 2nxiE1 LEU 240 HA -0.00 0.03 0.33 -0.75 4.35 3.95 2nxiE1 LEU 240 HB2 0.01 -0.07 -0.29 -0.04 1.64 1.25 2nxiE1 LEU 240 HB3 0.01 0.03 0.07 -0.04 1.64 1.71 2nxiE1 LEU 240 HG -0.01 0.02 -0.10 -0.04 1.64 1.51 2nxiE1 LEU 240 HD13 -0.01 -0.01 -0.02 -0.04 0.93 0.85 2nxiE1 LEU 240 HD23 -0.02 0.01 -0.05 -0.04 0.89 0.79 2nxiE1 SER 241 H 0.00 0.13 -0.26 -0.55 8.46 7.78 2nxiE1 SER 241 HA 0.00 0.11 0.42 -0.75 4.49 4.26 2nxiE1 SER 241 HB2 -0.00 0.03 0.15 -0.04 3.95 4.08 2nxiE1 SER 241 HB3 0.00 0.01 0.10 -0.04 3.93 4.00 2nxiE1 GLN 242 H -0.02 0.66 -0.46 -0.55 8.47 8.10 2nxiE1 GLN 242 HA -0.04 0.17 0.96 -0.75 4.36 4.70 2nxiE1 GLN 242 HB2 -0.05 0.14 -0.00 -0.04 2.15 2.19 2nxiE1 GLN 242 HB3 -0.10 -0.06 0.08 -0.04 2.02 1.90 2nxiE1 GLN 242 HG2 -0.04 0.03 -0.12 -0.04 2.40 2.23 2nxiE1 GLN 242 HG3 -0.03 -0.04 -0.08 -0.04 2.39 2.20 2nxiE1 GLN 242 HE21 -0.02 0.01 0.01 -0.04 6.97 6.93 2nxiE1 GLN 242 HE22 -0.03 0.01 -0.01 -0.04 7.69 7.61 2nxiE1 LEU 243 H -0.01 0.40 -0.07 -0.55 8.37 8.15 2nxiE1 LEU 243 HA -0.04 0.03 0.32 -0.75 4.35 3.90 2nxiE1 LEU 243 HB2 0.03 0.09 0.05 -0.04 1.64 1.77 2nxiE1 LEU 243 HB3 0.05 0.03 -0.05 -0.04 1.64 1.63 2nxiE1 LEU 243 HG -0.03 -0.02 -0.07 -0.04 1.64 1.49 2nxiE1 LEU 243 HD13 -0.02 0.04 -0.01 -0.04 0.93 0.90 2nxiE1 LEU 243 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2nxiE1 GLU 244 H 0.03 0.13 -0.45 -0.55 8.60 7.77 2nxiE1 GLU 244 HA 0.19 0.11 0.31 -0.75 4.29 4.14 2nxiE1 GLU 244 HB2 0.05 0.04 0.03 -0.04 2.09 2.17 2nxiE1 GLU 244 HB3 0.06 -0.01 0.03 -0.04 1.99 2.02 2nxiE1 GLU 244 HG2 0.13 0.01 -0.01 -0.04 2.34 2.43 2nxiE1 GLU 244 HG3 0.05 0.02 -0.01 -0.04 2.34 2.36 2nxiE1 GLY 245 H -0.01 0.15 -0.07 -0.55 8.43 7.96 2nxiE1 GLY 245 HA2 0.02 0.06 0.34 -0.51 4.01 3.92 2nxiE1 GLY 245 HA3 -0.06 0.05 0.30 -0.51 4.01 3.80 2nxiE1 ILE 246 H -0.18 0.41 -0.22 -0.55 8.25 7.72 2nxiE1 ILE 246 HA -0.40 -0.00 0.38 -0.75 4.18 3.40 2nxiE1 ILE 246 HB -0.17 0.12 0.07 -0.04 1.89 1.88 2nxiE1 ILE 246 HG12 -0.31 -0.01 -0.05 -0.04 1.49 1.07 2nxiE1 ILE 246 HG13 -1.08 -0.05 0.01 -0.04 1.21 0.05 2nxiE1 ILE 246 HG23 -0.04 -0.00 -0.21 -0.04 0.93 0.63 2nxiE1 ILE 246 HD13 -0.51 0.06 0.00 -0.04 0.88 0.39 2nxiE1 ILE 247 H -0.09 0.65 -0.08 -0.55 8.25 8.19 2nxiE1 ILE 247 HA -0.12 -0.03 0.37 -0.75 4.18 3.65 2nxiE1 ILE 247 HB -0.21 0.16 0.12 -0.04 1.89 1.92 2nxiE1 ILE 247 HG12 -0.11 -0.07 -0.02 -0.04 1.49 1.24 2nxiE1 ILE 247 HG13 -0.06 0.08 0.09 -0.04 1.21 1.28 2nxiE1 ILE 247 HG23 -0.69 -0.00 -0.13 -0.04 0.93 0.06 2nxiE1 ILE 247 HD13 0.07 -0.02 -0.09 -0.04 0.88 0.79 2nxiE1 GLU 248 H -0.07 0.43 -0.37 -0.55 8.60 8.05 2nxiE1 GLU 248 HA -0.09 0.06 0.47 -0.75 4.29 3.98 2nxiE1 GLU 248 HB2 0.21 0.01 0.05 -0.04 2.09 2.32 2nxiE1 GLU 248 HB3 0.06 0.16 0.14 -0.04 1.99 2.31 2nxiE1 GLU 248 HG2 0.12 -0.03 -0.02 -0.04 2.34 2.37 2nxiE1 GLU 248 HG3 0.07 -0.02 -0.15 -0.04 2.34 2.20 2nxiE1 ALA 249 H 0.01 0.41 -0.12 -0.55 8.40 8.15 2nxiE1 ALA 249 HA 0.07 0.03 0.48 -0.75 4.34 4.16 2nxiE1 ALA 249 HB3 0.28 0.02 0.11 -0.04 1.41 1.79 2nxiE1 ILE 250 H 0.03 0.60 0.00 -0.55 8.25 8.33 2nxiE1 ILE 250 HA -0.02 -0.00 0.34 -0.75 4.18 3.75 2nxiE1 ILE 250 HB -0.11 0.00 -0.03 -0.04 1.89 1.72 2nxiE1 ILE 250 HG12 0.01 -0.09 -0.02 -0.04 1.49 1.35 2nxiE1 ILE 250 HG13 -0.08 0.14 0.14 -0.04 1.21 1.36 2nxiE1 ILE 250 HG23 0.11 0.03 -0.06 -0.04 0.93 0.97 2nxiE1 ILE 250 HD13 -0.18 0.04 -0.23 -0.04 0.88 0.47 2nxiE1 LEU 251 H -0.11 0.41 -0.35 -0.55 8.37 7.78 2nxiE1 LEU 251 HA -0.17 0.04 0.36 -0.75 4.35 3.83 2nxiE1 LEU 251 HB2 -0.08 0.09 0.15 -0.04 1.64 1.76 2nxiE1 LEU 251 HB3 -0.03 -0.03 -0.03 -0.04 1.64 1.50 2nxiE1 LEU 251 HG -0.21 0.15 0.06 -0.04 1.64 1.61 2nxiE1 LEU 251 HD13 -0.11 -0.02 -0.05 -0.04 0.93 0.70 2nxiE1 LEU 251 HD23 -0.05 -0.01 -0.05 -0.04 0.89 0.74 2nxiE1 GLU 252 H -0.03 0.49 -0.17 -0.55 8.60 8.35 2nxiE1 GLU 252 HA -0.01 0.02 0.44 -0.75 4.29 3.98 2nxiE1 GLU 252 HB2 0.01 0.08 0.24 -0.04 2.09 2.38 2nxiE1 GLU 252 HB3 0.00 -0.06 0.01 -0.04 1.99 1.90 2nxiE1 GLU 252 HG2 0.02 -0.05 0.05 -0.04 2.34 2.32 2nxiE1 GLU 252 HG3 0.03 0.26 0.14 -0.04 2.34 2.73 2nxiE1 ILE 253 H -0.03 0.67 -0.01 -0.55 8.25 8.33 2nxiE1 ILE 253 HA -0.03 -0.02 0.38 -0.75 4.18 3.76 2nxiE1 ILE 253 HB -0.05 0.06 0.11 -0.04 1.89 1.97 2nxiE1 ILE 253 HG12 -0.03 -0.05 0.03 -0.04 1.49 1.40 2nxiE1 ILE 253 HG13 -0.01 0.18 0.11 -0.04 1.21 1.45 2nxiE1 ILE 253 HG23 -0.04 0.00 -0.11 -0.04 0.93 0.73 2nxiE1 ILE 253 HD13 -0.06 -0.03 -0.04 -0.04 0.88 0.70 2nxiE1 ARG 254 H -0.11 0.70 -0.23 -0.55 8.46 8.27 2nxiE1 ARG 254 HA -0.07 0.01 0.36 -0.75 4.34 3.89 2nxiE1 ARG 254 HB2 -0.31 0.01 0.10 -0.04 1.90 1.67 2nxiE1 ARG 254 HB3 -0.20 0.09 0.17 -0.04 1.80 1.83 2nxiE1 ARG 254 HG2 -0.14 0.01 -0.16 -0.04 1.67 1.34 2nxiE1 ARG 254 HG3 -0.09 -0.02 0.05 -0.04 1.67 1.56 2nxiE1 ARG 254 HD2 -1.08 -0.04 -0.03 -0.04 3.22 2.02 2nxiE1 ARG 254 HD3 -0.49 -0.03 -0.04 -0.04 3.22 2.62 2nxiE1 GLU 255 H -0.08 0.53 -0.19 -0.55 8.60 8.32 2nxiE1 GLU 255 HA -0.09 0.01 0.39 -0.75 4.29 3.85 2nxiE1 GLU 255 HB2 -0.04 -0.01 0.13 -0.04 2.09 2.13 2nxiE1 GLU 255 HB3 -0.04 0.13 0.18 -0.04 1.99 2.23 2nxiE1 GLU 255 HG2 -0.04 -0.01 -0.27 -0.04 2.34 1.98 2nxiE1 GLU 255 HG3 -0.05 -0.02 0.06 -0.04 2.34 2.29 2nxiE1 VAL 256 H -0.05 0.32 -0.22 -0.55 8.24 7.74 2nxiE1 VAL 256 HA -0.05 0.09 0.68 -0.75 4.13 4.10 2nxiE1 VAL 256 HB -0.00 -0.05 0.05 -0.04 2.12 2.08 2nxiE1 VAL 256 HG13 -0.01 0.06 0.13 -0.04 0.97 1.11 2nxiE1 VAL 256 HG23 0.09 -0.01 -0.12 -0.04 0.95 0.86 2nxiE1 ALA 257 H -0.04 0.71 0.12 -0.55 8.40 8.64 2nxiE1 ALA 257 HA 0.17 0.00 0.45 -0.75 4.34 4.21 2nxiE1 ALA 257 HB3 0.08 0.03 0.06 -0.04 1.41 1.54 2nxiE1 SER 258 H -0.36 0.57 -0.14 -0.55 8.46 7.98 2nxiE1 SER 258 HA -2.38 0.01 0.35 -0.75 4.49 1.72 2nxiE1 SER 258 HB2 -0.43 -0.07 0.06 -0.04 3.95 3.47 2nxiE1 SER 258 HB3 -0.45 0.05 0.13 -0.04 3.93 3.62 2nxiE1 LYS 259 H -0.37 0.31 -0.47 -0.55 8.42 7.34 2nxiE1 LYS 259 HA -0.30 0.06 0.46 -0.75 4.32 3.79 2nxiE1 LYS 259 HB2 -0.36 -0.08 0.17 -0.04 1.87 1.56 2nxiE1 LYS 259 HB3 -0.31 0.01 0.11 -0.04 1.79 1.56 2nxiE1 LYS 259 HG2 -0.74 0.35 0.05 -0.04 1.46 1.07 2nxiE1 LYS 259 HG3 -1.63 -0.04 -0.18 -0.04 1.46 -0.44 2nxiE1 LYS 259 HD2 -0.30 -0.07 0.01 -0.04 1.69 1.29 2nxiE1 LYS 259 HD3 -0.28 -0.07 0.04 -0.04 1.68 1.33 2nxiE1 LYS 259 HE2 -0.16 0.02 0.07 -0.04 2.99 2.88 2nxiE1 LYS 259 HE3 -0.12 0.11 0.12 -0.04 2.99 3.05 2nxiE1 TYR 260 H -0.26 0.47 -0.56 -0.55 8.29 7.39 2nxiE1 TYR 260 HA -0.02 0.10 0.88 -0.75 4.56 4.76 2nxiE1 TYR 260 HB2 -0.01 0.21 0.11 -0.04 3.06 3.32 2nxiE1 TYR 260 HB3 0.01 -0.11 0.11 -0.04 2.98 2.94 2nxiE1 TYR 260 HD2 -0.04 0.03 0.04 -0.04 7.15 7.14 2nxiE1 TYR 260 HE2 -0.04 -0.04 -0.03 -0.04 6.85 6.70 2nxiE1 TYR 261 H -0.06 0.21 -0.01 -0.55 8.29 7.88 2nxiE1 TYR 261 HA 0.03 0.06 0.41 -0.75 4.56 4.30 2nxiE1 TYR 261 HB2 -0.01 0.04 0.09 -0.04 3.06 3.15 2nxiE1 TYR 261 HB3 0.00 0.03 0.01 -0.04 2.98 2.98 2nxiE1 TYR 261 HD2 0.02 0.00 -0.07 -0.04 7.15 7.06 2nxiE1 TYR 261 HE2 -0.00 0.07 -0.18 -0.04 6.85 6.69 2nxiE1 GLU 262 H 0.09 0.11 0.22 -0.55 8.60 8.46 2nxiE1 GLU 262 HA 0.06 0.08 0.65 -0.75 4.29 4.33 2nxiE1 GLU 262 HB2 0.01 -0.02 0.13 -0.04 2.09 2.17 2nxiE1 GLU 262 HB3 0.02 0.04 0.04 -0.04 1.99 2.05 2nxiE1 GLU 262 HG2 0.02 -0.07 0.05 -0.04 2.34 2.30 2nxiE1 GLU 262 HG3 0.04 0.01 0.05 -0.04 2.34 2.40 2nxiE1 THR 263 H 0.03 0.06 0.16 -0.55 8.28 7.98 2nxiE1 THR 263 HA 0.02 0.12 0.46 -0.75 4.39 4.23 2nxiE1 THR 263 HB 0.01 -0.04 0.08 -0.04 4.32 4.33 2nxiE1 THR 263 HG23 0.01 -0.02 -0.05 -0.04 1.22 1.12 2nxiE1 ILE 264 H -0.00 0.15 0.06 -0.55 8.25 7.91 2nxiE1 ILE 264 HA -0.03 0.24 0.67 -0.75 4.18 4.30 2nxiE1 ILE 264 HB -0.07 0.04 0.05 -0.04 1.89 1.87 2nxiE1 ILE 264 HG12 -0.01 -0.07 0.10 -0.04 1.49 1.47 2nxiE1 ILE 264 HG13 -0.02 -0.06 0.08 -0.04 1.21 1.18 2nxiE1 ILE 264 HG23 -0.07 0.06 -0.14 -0.04 0.93 0.73 2nxiE1 ILE 264 HD13 -0.04 0.03 0.06 -0.04 0.88 0.88