============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 37 rings ring int. center anis. iso. PHE 22 1.000 -51.164 -16.616 -28.253 -99.200 -91.000 TRP 24 1.040 -55.207 -14.998 -21.609 -99.200 -91.000 TRP6 24 1.020 -54.706 -14.463 -23.862 -99.200 -91.000 TRP 25 1.040 -56.474 -20.169 -25.948 -99.200 -91.000 TRP6 25 1.020 -55.900 -18.342 -27.342 -99.200 -91.000 TYR 26 0.840 -62.300 -12.426 -24.518 -99.200 -91.000 TYR 55 0.840 -25.939 -1.374 -13.262 -99.200 -91.000 HIS 64 0.900 -21.535 1.964 -10.505 -99.200 -91.000 PHE 66 1.000 -13.635 -1.602 -4.585 -99.200 -91.000 HIS 68 0.900 -21.517 -1.796 -12.836 -99.200 -91.000 PHE 82 1.000 -42.547 -6.242 -4.752 -99.200 -91.000 PHE 89 1.000 -53.271 -12.018 -0.797 -99.200 -91.000 PHE 91 1.000 -49.877 -18.875 8.332 -99.200 -91.000 HIS 97 0.900 -59.431 -20.542 1.087 -99.200 -91.000 PHE 127 1.000 -31.774 -22.955 -18.526 -99.200 -91.000 TRP 130 1.040 -27.394 -27.537 -15.341 -99.200 -91.000 TRP6 130 1.020 -26.619 -26.257 -17.170 -99.200 -91.000 HIS 146 0.900 -43.661 -15.885 -8.582 -99.200 -91.000 TYR 147 0.840 -40.895 -17.898 -12.830 -99.200 -91.000 TRP 165 1.040 -67.168 -40.388 2.838 -99.200 -91.000 TRP6 165 1.020 -65.134 -41.502 2.364 -99.200 -91.000 TYR 166 0.840 -69.440 -31.950 4.474 -99.200 -91.000 TRP 168 1.040 -60.465 -35.545 9.251 -99.200 -91.000 TRP6 168 1.020 -59.692 -37.566 8.288 -99.200 -91.000 HIS 169 0.900 -62.992 -28.906 8.989 -99.200 -91.000 PHE 175 1.000 -51.898 -30.675 -0.264 -99.200 -91.000 TYR 182 0.840 -40.499 -24.946 1.442 -99.200 -91.000 TYR 185 0.840 -37.094 -21.371 7.128 -99.200 -91.000 TYR 192 0.840 -29.403 -13.582 7.797 -99.200 -91.000 TRP 218 1.040 4.504 -18.429 -2.302 -99.200 -91.000 TRP6 218 1.020 2.986 -19.537 -3.730 -99.200 -91.000 HIS 225 0.900 0.085 -7.534 9.397 -99.200 -91.000 PHE 237 1.000 -14.421 -7.148 -5.087 -99.200 -91.000 HIS 241 0.900 -1.858 -4.980 6.224 -99.200 -91.000 HIS 254 0.900 4.831 -6.467 -7.425 -99.200 -91.000 PHE 268 1.000 -10.647 -19.099 -2.819 -99.200 -91.000 HIS 276 0.900 0.650 -2.688 3.776 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h90A1 LEU 8 HA 0.06 -0.11 0.26 -0.75 4.35 3.81 3h90A1 LEU 8 HB2 0.01 0.08 0.00 -0.04 1.64 1.70 3h90A1 LEU 8 HB3 0.03 -0.02 0.08 -0.04 1.64 1.69 3h90A1 LEU 8 HG 0.02 -0.03 0.11 -0.04 1.64 1.70 3h90A1 LEU 8 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 3h90A1 LEU 8 HD23 0.02 -0.01 0.04 -0.04 0.89 0.91 3h90A1 VAL 9 H 0.07 0.04 0.09 -0.55 8.24 7.89 3h90A1 VAL 9 HA 0.04 0.15 0.73 -0.75 4.13 4.29 3h90A1 VAL 9 HB 0.06 0.03 0.06 -0.04 2.12 2.23 3h90A1 VAL 9 HG13 0.05 -0.08 0.09 -0.04 0.97 0.99 3h90A1 VAL 9 HG23 0.12 0.02 0.02 -0.04 0.95 1.07 3h90A1 SER 10 H 0.02 0.05 0.13 -0.55 8.46 8.11 3h90A1 SER 10 HA -0.01 0.34 0.83 -0.75 4.49 4.89 3h90A1 SER 10 HB2 -0.01 -0.03 0.20 -0.04 3.95 4.06 3h90A1 SER 10 HB3 -0.00 0.13 0.05 -0.04 3.93 4.07 3h90A1 ARG 11 H -0.02 0.27 0.16 -0.55 8.46 8.31 3h90A1 ARG 11 HA -0.05 0.10 0.43 -0.75 4.34 4.07 3h90A1 ARG 11 HB2 -0.03 0.07 0.17 -0.04 1.90 2.07 3h90A1 ARG 11 HB3 -0.03 0.01 0.10 -0.04 1.80 1.85 3h90A1 ARG 11 HG2 -0.05 0.07 0.08 -0.04 1.67 1.73 3h90A1 ARG 11 HG3 -0.04 0.08 0.08 -0.04 1.67 1.75 3h90A1 ARG 11 HD2 -0.04 -0.06 0.12 -0.04 3.22 3.20 3h90A1 ARG 11 HD3 -0.06 -0.01 0.06 -0.04 3.22 3.17 3h90A1 ALA 12 H -0.00 0.09 -0.63 -0.55 8.40 7.31 3h90A1 ALA 12 HA 0.00 0.04 0.67 -0.75 4.34 4.30 3h90A1 ALA 12 HB3 0.02 0.04 0.05 -0.04 1.41 1.47 3h90A1 ALA 13 H -0.01 0.58 -0.10 -0.55 8.40 8.32 3h90A1 ALA 13 HA 0.07 0.07 0.55 -0.75 4.34 4.27 3h90A1 ALA 13 HB3 -0.09 0.03 0.02 -0.04 1.41 1.32 3h90A1 ILE 14 H -0.04 0.36 -0.22 -0.55 8.25 7.80 3h90A1 ILE 14 HA -0.06 0.08 0.49 -0.75 4.18 3.94 3h90A1 ILE 14 HB -0.04 -0.07 0.04 -0.04 1.89 1.77 3h90A1 ILE 14 HG12 -0.02 0.27 0.11 -0.04 1.49 1.81 3h90A1 ILE 14 HG13 -0.01 0.06 -0.41 -0.04 1.21 0.81 3h90A1 ILE 14 HG23 -0.07 0.04 0.06 -0.04 0.93 0.92 3h90A1 ILE 14 HD13 -0.02 -0.02 -0.06 -0.04 0.88 0.75 3h90A1 ALA 15 H 0.01 0.18 -0.10 -0.55 8.40 7.93 3h90A1 ALA 15 HA 0.02 0.03 0.44 -0.75 4.34 4.08 3h90A1 ALA 15 HB3 0.02 0.08 0.11 -0.04 1.41 1.58 3h90A1 ALA 16 H 0.07 0.36 -0.54 -0.55 8.40 7.74 3h90A1 ALA 16 HA 0.11 0.01 0.29 -0.75 4.34 3.99 3h90A1 ALA 16 HB3 0.22 0.06 0.08 -0.04 1.41 1.74 3h90A1 THR 17 H 0.08 0.34 -0.12 -0.55 8.28 8.03 3h90A1 THR 17 HA 0.38 0.04 0.44 -0.75 4.39 4.49 3h90A1 THR 17 HB -0.23 0.03 0.05 -0.04 4.32 4.13 3h90A1 THR 17 HG23 -0.04 0.02 0.11 -0.04 1.22 1.27 3h90A1 ALA 18 H 0.07 0.48 -0.27 -0.55 8.40 8.13 3h90A1 ALA 18 HA 0.07 0.01 0.40 -0.75 4.34 4.07 3h90A1 ALA 18 HB3 0.04 0.06 0.13 -0.04 1.41 1.60 3h90A1 MET 19 H 0.08 0.36 -0.15 -0.55 8.47 8.21 3h90A1 MET 19 HA 0.04 0.09 0.67 -0.75 4.52 4.57 3h90A1 MET 19 HB2 0.05 0.11 0.02 -0.04 2.15 2.29 3h90A1 MET 19 HB3 0.02 -0.03 0.02 -0.04 2.03 2.01 3h90A1 MET 19 HG2 0.02 -0.01 0.00 -0.04 2.63 2.61 3h90A1 MET 19 HG3 0.03 -0.02 -0.01 -0.04 2.56 2.52 3h90A1 MET 19 HE3 0.03 -0.03 -0.07 -0.04 2.10 1.99 3h90A1 ALA 20 H 0.13 0.34 -0.21 -0.55 8.40 8.12 3h90A1 ALA 20 HA 0.03 0.02 0.45 -0.75 4.34 4.08 3h90A1 ALA 20 HB3 0.27 0.05 0.13 -0.04 1.41 1.82 3h90A1 SER 21 H 0.08 0.47 -0.36 -0.55 8.46 8.09 3h90A1 SER 21 HA -0.11 0.04 0.61 -0.75 4.49 4.27 3h90A1 SER 21 HB2 0.22 -0.05 0.06 -0.04 3.95 4.14 3h90A1 SER 21 HB3 0.11 0.26 0.14 -0.04 3.93 4.41 3h90A1 LEU 22 H 0.04 0.25 -0.27 -0.55 8.37 7.85 3h90A1 LEU 22 HA 0.03 0.03 0.51 -0.75 4.35 4.17 3h90A1 LEU 22 HB2 0.02 0.08 0.23 -0.04 1.64 1.93 3h90A1 LEU 22 HB3 0.01 -0.07 0.16 -0.04 1.64 1.70 3h90A1 LEU 22 HG 0.02 -0.04 0.05 -0.04 1.64 1.63 3h90A1 LEU 22 HD13 0.05 0.07 -0.16 -0.04 0.93 0.84 3h90A1 LEU 22 HD23 0.02 -0.01 0.04 -0.04 0.89 0.90 3h90A1 LEU 23 H -0.01 0.27 -0.78 -0.55 8.37 7.30 3h90A1 LEU 23 HA -0.02 0.04 0.60 -0.75 4.35 4.21 3h90A1 LEU 23 HB2 -0.03 -0.04 0.17 -0.04 1.64 1.70 3h90A1 LEU 23 HB3 -0.05 0.42 0.17 -0.04 1.64 2.15 3h90A1 LEU 23 HG -0.05 -0.00 0.05 -0.04 1.64 1.60 3h90A1 LEU 23 HD13 -0.05 -0.01 -0.11 -0.04 0.93 0.72 3h90A1 LEU 23 HD23 -0.03 -0.04 0.06 -0.04 0.89 0.84 3h90A1 LEU 24 H -0.02 0.53 -0.28 -0.55 8.37 8.04 3h90A1 LEU 24 HA -0.00 -0.02 0.41 -0.75 4.35 3.98 3h90A1 LEU 24 HB2 0.03 -0.05 0.10 -0.04 1.64 1.69 3h90A1 LEU 24 HB3 -0.04 0.19 0.15 -0.04 1.64 1.91 3h90A1 LEU 24 HG 0.26 -0.02 -0.02 -0.04 1.64 1.83 3h90A1 LEU 24 HD13 0.09 0.07 -0.29 -0.04 0.93 0.76 3h90A1 LEU 24 HD23 0.09 -0.03 0.04 -0.04 0.89 0.94 3h90A1 LEU 25 H 0.00 0.40 -0.91 -0.55 8.37 7.32 3h90A1 LEU 25 HA -0.01 0.03 0.57 -0.75 4.35 4.19 3h90A1 LEU 25 HB2 -0.01 0.59 0.20 -0.04 1.64 2.38 3h90A1 LEU 25 HB3 -0.02 -0.05 -0.08 -0.04 1.64 1.46 3h90A1 LEU 25 HG -0.02 0.00 0.05 -0.04 1.64 1.63 3h90A1 LEU 25 HD13 -0.03 -0.02 0.05 -0.04 0.93 0.89 3h90A1 LEU 25 HD23 -0.00 -0.00 0.07 -0.04 0.89 0.92 3h90A1 ILE 26 H 0.00 0.60 -0.04 -0.55 8.25 8.27 3h90A1 ILE 26 HA 0.05 0.09 0.56 -0.75 4.18 4.12 3h90A1 ILE 26 HB 0.04 -0.02 0.09 -0.04 1.89 1.95 3h90A1 ILE 26 HG12 -0.00 0.27 0.11 -0.04 1.49 1.83 3h90A1 ILE 26 HG13 0.02 -0.03 -0.28 -0.04 1.21 0.88 3h90A1 ILE 26 HG23 -0.01 0.02 0.06 -0.04 0.93 0.96 3h90A1 ILE 26 HD13 0.01 -0.01 -0.03 -0.04 0.88 0.81 3h90A1 LYS 27 H 0.02 0.15 -0.34 -0.55 8.42 7.70 3h90A1 LYS 27 HA 0.03 0.07 0.45 -0.75 4.32 4.11 3h90A1 LYS 27 HB2 0.02 -0.03 0.07 -0.04 1.87 1.88 3h90A1 LYS 27 HB3 0.03 0.15 0.03 -0.04 1.79 1.97 3h90A1 LYS 27 HG2 0.04 0.00 0.01 -0.04 1.46 1.47 3h90A1 LYS 27 HG3 0.03 0.00 -0.03 -0.04 1.46 1.41 3h90A1 LYS 27 HD2 0.06 0.02 -0.02 -0.04 1.69 1.70 3h90A1 LYS 27 HD3 0.06 0.01 -0.08 -0.04 1.68 1.63 3h90A1 LYS 27 HE2 0.06 0.02 -0.05 -0.04 2.99 2.98 3h90A1 LYS 27 HE3 0.05 -0.04 -0.02 -0.04 2.99 2.94 3h90A1 ILE 28 H -0.00 0.39 -0.27 -0.55 8.25 7.82 3h90A1 ILE 28 HA -0.10 0.03 0.51 -0.75 4.18 3.86 3h90A1 ILE 28 HB -0.07 0.10 0.16 -0.04 1.89 2.04 3h90A1 ILE 28 HG12 -0.14 -0.05 -0.15 -0.04 1.49 1.11 3h90A1 ILE 28 HG13 -0.15 -0.02 0.00 -0.04 1.21 1.00 3h90A1 ILE 28 HG23 -0.16 0.05 -0.09 -0.04 0.93 0.68 3h90A1 ILE 28 HD13 -0.51 -0.01 0.06 -0.04 0.88 0.39 3h90A1 PHE 29 H 0.11 0.22 -0.38 -0.55 8.34 7.74 3h90A1 PHE 29 HA 0.11 0.09 0.78 -0.75 4.62 4.85 3h90A1 PHE 29 HB2 -0.04 0.00 0.11 -0.04 3.15 3.17 3h90A1 PHE 29 HB3 -0.05 0.09 0.12 -0.04 3.06 3.17 3h90A1 PHE 29 HD2 0.01 0.02 -0.02 -0.04 7.28 7.24 3h90A1 PHE 29 HE2 0.22 -0.03 0.02 -0.04 7.38 7.56 3h90A1 PHE 29 HZ 0.35 -0.03 0.02 -0.04 7.32 7.62 3h90A1 ALA 30 H 0.04 0.32 -0.12 -0.55 8.40 8.10 3h90A1 ALA 30 HA -0.30 0.06 0.62 -0.75 4.34 3.96 3h90A1 ALA 30 HB3 -0.01 -0.04 0.13 -0.04 1.41 1.46 3h90A1 TRP 31 H 0.18 0.07 -1.12 -0.55 7.97 6.55 3h90A1 TRP 31 HA -0.15 0.03 0.66 -0.75 4.62 4.40 3h90A1 TRP 31 HB2 -0.07 -0.13 0.09 -0.04 3.23 3.09 3h90A1 TRP 31 HB3 -0.15 0.20 0.03 -0.04 3.23 3.27 3h90A1 TRP 31 HD1 0.01 -0.09 -0.01 -0.04 7.22 7.09 3h90A1 TRP 31 HE1 0.05 -0.03 -0.08 -0.04 10.20 10.10 3h90A1 TRP 31 HE3 -0.69 0.05 0.07 -0.04 7.59 6.98 3h90A1 TRP 31 HZ2 0.11 -0.02 -0.02 -0.04 7.44 7.46 3h90A1 TRP 31 HZ3 -0.75 0.00 0.10 -0.04 7.13 6.44 3h90A1 TRP 31 HH2 0.12 -0.02 0.02 -0.04 7.19 7.27 3h90A1 TRP 32 H -0.34 0.17 0.12 -0.55 7.97 7.37 3h90A1 TRP 32 HA -1.37 0.08 0.65 -0.75 4.62 3.22 3h90A1 TRP 32 HB2 -0.29 0.02 -0.07 -0.04 3.23 2.84 3h90A1 TRP 32 HB3 -0.36 -0.19 -0.03 -0.04 3.23 2.61 3h90A1 TRP 32 HD1 -0.15 -0.03 -0.12 -0.04 7.22 6.87 3h90A1 TRP 32 HE1 -0.11 -0.01 -0.02 -0.04 10.20 10.03 3h90A1 TRP 32 HE3 -1.04 -0.41 0.26 -0.04 7.59 6.37 3h90A1 TRP 32 HZ2 -0.10 -0.01 0.03 -0.04 7.44 7.32 3h90A1 TRP 32 HZ3 -0.39 -0.04 0.09 -0.04 7.13 6.74 3h90A1 TRP 32 HH2 -0.19 -0.01 0.04 -0.04 7.19 7.00 3h90A1 TYR 33 H -0.29 -0.01 0.18 -0.55 8.29 7.63 3h90A1 TYR 33 HA -0.14 0.31 0.78 -0.75 4.56 4.76 3h90A1 TYR 33 HB2 0.01 0.07 0.04 -0.04 3.06 3.14 3h90A1 TYR 33 HB3 -0.03 -0.03 0.09 -0.04 2.98 2.97 3h90A1 TYR 33 HD2 0.05 -0.01 -0.04 -0.04 7.15 7.11 3h90A1 TYR 33 HE2 0.03 0.01 -0.05 -0.04 6.85 6.79 3h90A1 THR 34 H -0.12 0.03 0.17 -0.55 8.28 7.81 3h90A1 THR 34 HA -0.49 0.17 0.53 -0.75 4.39 3.84 3h90A1 THR 34 HB -0.30 0.02 0.05 -0.04 4.32 4.05 3h90A1 THR 34 HG23 -0.17 0.02 0.03 -0.04 1.22 1.06 3h90A1 GLY 35 H -1.11 -0.07 -0.06 -0.55 8.43 6.65 3h90A1 GLY 35 HA2 -0.90 0.13 0.57 -0.51 4.01 3.30 3h90A1 GLY 35 HA3 -1.75 0.03 0.25 -0.51 4.01 2.03 3h90A1 SER 36 H -0.36 0.06 -0.34 -0.55 8.46 7.27 3h90A1 SER 36 HA -0.23 0.13 0.40 -0.75 4.49 4.03 3h90A1 SER 36 HB2 -0.09 -0.05 -0.03 -0.04 3.95 3.74 3h90A1 SER 36 HB3 -0.10 0.00 -0.09 -0.04 3.93 3.70 3h90A1 VAL 37 H -0.20 0.13 -0.01 -0.55 8.24 7.61 3h90A1 VAL 37 HA -0.19 0.14 0.55 -0.75 4.13 3.88 3h90A1 VAL 37 HB -0.34 0.08 0.11 -0.04 2.12 1.92 3h90A1 VAL 37 HG13 -0.11 -0.01 0.12 -0.04 0.97 0.93 3h90A1 VAL 37 HG23 0.03 -0.02 0.00 -0.04 0.95 0.93 3h90A1 SER 38 H 0.02 0.63 0.49 -0.55 8.46 9.06 3h90A1 SER 38 HA 0.04 0.06 0.62 -0.75 4.49 4.46 3h90A1 SER 38 HB2 -0.01 0.02 -0.31 -0.04 3.95 3.61 3h90A1 SER 38 HB3 0.01 0.01 -0.06 -0.04 3.93 3.84 3h90A1 ILE 39 H 0.06 0.22 0.18 -0.55 8.25 8.15 3h90A1 ILE 39 HA 0.10 0.16 1.02 -0.75 4.18 4.71 3h90A1 ILE 39 HB 0.08 -0.03 0.05 -0.04 1.89 1.95 3h90A1 ILE 39 HG12 0.18 0.00 0.03 -0.04 1.49 1.65 3h90A1 ILE 39 HG13 0.17 0.13 -0.42 -0.04 1.21 1.05 3h90A1 ILE 39 HG23 0.09 -0.00 -0.09 -0.04 0.93 0.88 3h90A1 ILE 39 HD13 0.07 -0.01 -0.06 -0.04 0.88 0.84 3h90A1 LEU 40 H 0.10 0.16 0.15 -0.55 8.37 8.23 3h90A1 LEU 40 HA 0.05 0.24 0.71 -0.75 4.35 4.60 3h90A1 LEU 40 HB2 0.06 0.06 -0.04 -0.04 1.64 1.68 3h90A1 LEU 40 HB3 0.07 -0.11 0.07 -0.04 1.64 1.63 3h90A1 LEU 40 HG 0.05 -0.20 0.19 -0.04 1.64 1.63 3h90A1 LEU 40 HD13 0.03 0.04 0.09 -0.04 0.93 1.06 3h90A1 LEU 40 HD23 0.04 0.02 0.01 -0.04 0.89 0.92 3h90A1 ALA 41 H 0.06 0.16 0.18 -0.55 8.40 8.26 3h90A1 ALA 41 HA 0.05 0.23 0.69 -0.75 4.34 4.56 3h90A1 ALA 41 HB3 0.05 0.04 0.11 -0.04 1.41 1.57 3h90A1 ALA 42 H 0.07 0.13 0.02 -0.55 8.40 8.06 3h90A1 ALA 42 HA 0.06 0.02 0.47 -0.75 4.34 4.13 3h90A1 ALA 42 HB3 0.07 0.05 0.12 -0.04 1.41 1.61 3h90A1 LEU 43 H 0.08 0.22 -0.79 -0.55 8.37 7.32 3h90A1 LEU 43 HA 0.05 0.26 0.78 -0.75 4.35 4.68 3h90A1 LEU 43 HB2 0.08 0.09 0.10 -0.04 1.64 1.87 3h90A1 LEU 43 HB3 0.26 -0.04 -0.04 -0.04 1.64 1.78 3h90A1 LEU 43 HG 0.08 -0.03 -0.06 -0.04 1.64 1.59 3h90A1 LEU 43 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.73 3h90A1 LEU 43 HD23 0.27 0.01 0.03 -0.04 0.89 1.16 3h90A1 VAL 44 H 0.03 0.37 0.23 -0.55 8.24 8.33 3h90A1 VAL 44 HA -0.03 0.21 0.81 -0.75 4.13 4.36 3h90A1 VAL 44 HB 0.00 0.07 0.17 -0.04 2.12 2.33 3h90A1 VAL 44 HG13 -0.02 0.01 -0.00 -0.04 0.97 0.92 3h90A1 VAL 44 HG23 0.01 0.02 0.03 -0.04 0.95 0.96 3h90A1 ASP 45 H 0.02 0.23 0.17 -0.55 8.40 8.27 3h90A1 ASP 45 HA 0.01 0.11 0.53 -0.75 4.63 4.53 3h90A1 ASP 45 HB2 0.04 0.03 0.11 -0.04 2.71 2.85 3h90A1 ASP 45 HB3 0.07 0.02 0.02 -0.04 2.70 2.77 3h90A1 SER 46 H 0.03 0.10 -0.58 -0.55 8.46 7.47 3h90A1 SER 46 HA 0.09 0.11 0.59 -0.75 4.49 4.53 3h90A1 SER 46 HB2 0.07 0.03 0.02 -0.04 3.95 4.03 3h90A1 SER 46 HB3 0.07 0.03 -0.06 -0.04 3.93 3.93 3h90A1 LEU 47 H -0.02 0.06 -0.61 -0.55 8.37 7.25 3h90A1 LEU 47 HA -0.06 0.15 0.82 -0.75 4.35 4.51 3h90A1 LEU 47 HB2 -0.11 0.22 0.20 -0.04 1.64 1.91 3h90A1 LEU 47 HB3 -0.05 -0.00 0.21 -0.04 1.64 1.75 3h90A1 LEU 47 HG -0.06 -0.04 -0.07 -0.04 1.64 1.43 3h90A1 LEU 47 HD13 -0.11 0.00 0.07 -0.04 0.93 0.85 3h90A1 LEU 47 HD23 -0.08 -0.00 0.01 -0.04 0.89 0.78 3h90A1 VAL 48 H -0.02 0.75 0.06 -0.55 8.24 8.48 3h90A1 VAL 48 HA -0.03 0.03 0.57 -0.75 4.13 3.95 3h90A1 VAL 48 HB -0.03 0.13 0.23 -0.04 2.12 2.41 3h90A1 VAL 48 HG13 -0.07 -0.01 -0.09 -0.04 0.97 0.76 3h90A1 VAL 48 HG23 -0.03 0.02 0.06 -0.04 0.95 0.95 3h90A1 ASP 49 H 0.01 0.39 -0.22 -0.55 8.40 8.02 3h90A1 ASP 49 HA -0.05 -0.02 0.29 -0.75 4.63 4.09 3h90A1 ASP 49 HB2 0.11 0.02 0.05 -0.04 2.71 2.86 3h90A1 ASP 49 HB3 0.23 0.04 -0.08 -0.04 2.70 2.84 3h90A1 ILE 50 H 0.02 0.26 -0.47 -0.55 8.25 7.51 3h90A1 ILE 50 HA 0.04 0.03 0.28 -0.75 4.18 3.77 3h90A1 ILE 50 HB -0.02 0.12 0.10 -0.04 1.89 2.05 3h90A1 ILE 50 HG12 0.00 -0.07 -0.04 -0.04 1.49 1.34 3h90A1 ILE 50 HG13 0.01 0.14 0.02 -0.04 1.21 1.34 3h90A1 ILE 50 HG23 -0.02 -0.01 -0.14 -0.04 0.93 0.73 3h90A1 ILE 50 HD13 -0.05 -0.01 0.08 -0.04 0.88 0.86 3h90A1 GLY 51 H -0.02 0.37 -0.22 -0.55 8.43 8.02 3h90A1 GLY 51 HA2 -0.02 0.01 0.38 -0.51 4.01 3.87 3h90A1 GLY 51 HA3 -0.02 0.05 0.33 -0.51 4.01 3.86 3h90A1 ALA 52 H -0.04 0.66 0.07 -0.55 8.40 8.54 3h90A1 ALA 52 HA -0.07 -0.02 0.38 -0.75 4.34 3.88 3h90A1 ALA 52 HB3 -0.10 -0.00 0.06 -0.04 1.41 1.32 3h90A1 SER 53 H 0.00 0.67 -0.07 -0.55 8.46 8.52 3h90A1 SER 53 HA 0.01 -0.03 0.47 -0.75 4.49 4.18 3h90A1 SER 53 HB2 0.14 0.02 0.00 -0.04 3.95 4.07 3h90A1 SER 53 HB3 0.12 -0.06 0.10 -0.04 3.93 4.05 3h90A1 LEU 54 H 0.01 0.46 -0.39 -0.55 8.37 7.90 3h90A1 LEU 54 HA 0.02 0.04 0.77 -0.75 4.35 4.43 3h90A1 LEU 54 HB2 0.01 0.04 0.16 -0.04 1.64 1.81 3h90A1 LEU 54 HB3 -0.01 0.14 0.28 -0.04 1.64 2.01 3h90A1 LEU 54 HG -0.01 -0.04 -0.20 -0.04 1.64 1.35 3h90A1 LEU 54 HD13 0.00 -0.03 0.04 -0.04 0.93 0.90 3h90A1 LEU 54 HD23 -0.01 -0.02 -0.03 -0.04 0.89 0.79 3h90A1 THR 55 H -0.02 0.80 0.13 -0.55 8.28 8.63 3h90A1 THR 55 HA -0.03 -0.01 0.50 -0.75 4.39 4.10 3h90A1 THR 55 HB -0.06 0.16 0.20 -0.04 4.32 4.58 3h90A1 THR 55 HG23 -0.07 -0.03 -0.02 -0.04 1.22 1.06 3h90A1 ASN 56 H -0.03 0.59 -0.03 -0.55 8.53 8.51 3h90A1 ASN 56 HA -0.02 -0.03 0.34 -0.75 4.76 4.29 3h90A1 ASN 56 HB2 -0.02 0.06 0.09 -0.04 2.88 2.97 3h90A1 ASN 56 HB3 0.02 0.16 0.11 -0.04 2.79 3.03 3h90A1 ASN 56 HD21 0.02 0.00 -0.12 -0.04 7.03 6.89 3h90A1 ASN 56 HD22 0.04 0.04 -0.03 -0.04 7.74 7.76 3h90A1 LEU 57 H 0.01 0.42 -0.39 -0.55 8.37 7.86 3h90A1 LEU 57 HA 0.02 -0.05 0.46 -0.75 4.35 4.03 3h90A1 LEU 57 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 3h90A1 LEU 57 HB3 0.02 0.21 0.22 -0.04 1.64 2.05 3h90A1 LEU 57 HG 0.01 0.02 -0.36 -0.04 1.64 1.27 3h90A1 LEU 57 HD13 0.02 -0.04 -0.00 -0.04 0.93 0.87 3h90A1 LEU 57 HD23 0.02 -0.00 -0.03 -0.04 0.89 0.83 3h90A1 LEU 58 H -0.00 0.54 -0.09 -0.55 8.37 8.27 3h90A1 LEU 58 HA 0.01 0.01 0.49 -0.75 4.35 4.11 3h90A1 LEU 58 HB2 -0.02 0.16 0.21 -0.04 1.64 1.95 3h90A1 LEU 58 HB3 -0.01 -0.06 0.04 -0.04 1.64 1.56 3h90A1 LEU 58 HG -0.01 0.10 0.09 -0.04 1.64 1.78 3h90A1 LEU 58 HD13 -0.02 -0.03 0.00 -0.04 0.93 0.84 3h90A1 LEU 58 HD23 -0.01 -0.02 0.01 -0.04 0.89 0.83 3h90A1 VAL 59 H -0.00 0.60 -0.09 -0.55 8.24 8.20 3h90A1 VAL 59 HA 0.03 0.03 0.38 -0.75 4.13 3.81 3h90A1 VAL 59 HB -0.01 0.08 0.10 -0.04 2.12 2.25 3h90A1 VAL 59 HG13 0.02 -0.03 -0.09 -0.04 0.97 0.82 3h90A1 VAL 59 HG23 -0.04 0.06 -0.02 -0.04 0.95 0.90 3h90A1 VAL 60 H 0.02 0.63 -0.11 -0.55 8.24 8.22 3h90A1 VAL 60 HA 0.02 -0.02 0.48 -0.75 4.13 3.85 3h90A1 VAL 60 HB 0.00 -0.10 0.02 -0.04 2.12 2.01 3h90A1 VAL 60 HG13 0.01 0.12 0.00 -0.04 0.97 1.06 3h90A1 VAL 60 HG23 0.01 0.06 -0.06 -0.04 0.95 0.92 3h90A1 ARG 61 H 0.02 0.56 -0.16 -0.55 8.46 8.32 3h90A1 ARG 61 HA -0.00 -0.03 0.38 -0.75 4.34 3.93 3h90A1 ARG 61 HB2 0.01 0.08 0.16 -0.04 1.90 2.11 3h90A1 ARG 61 HB3 0.02 0.13 0.16 -0.04 1.80 2.07 3h90A1 ARG 61 HG2 0.00 0.01 -0.06 -0.04 1.67 1.58 3h90A1 ARG 61 HG3 -0.00 -0.05 0.08 -0.04 1.67 1.65 3h90A1 ARG 61 HD2 0.01 0.02 -0.01 -0.04 3.22 3.20 3h90A1 ARG 61 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.16 3h90A1 TYR 62 H 0.11 0.47 -0.25 -0.55 8.29 8.06 3h90A1 TYR 62 HA -0.14 0.04 0.61 -0.75 4.56 4.32 3h90A1 TYR 62 HB2 -0.07 -0.00 0.11 -0.04 3.06 3.06 3h90A1 TYR 62 HB3 -0.06 0.13 0.18 -0.04 2.98 3.19 3h90A1 TYR 62 HD2 -0.09 0.00 -0.01 -0.04 7.15 7.01 3h90A1 TYR 62 HE2 -0.06 -0.03 -0.00 -0.04 6.85 6.71 3h90A1 SER 63 H 0.05 0.50 -0.06 -0.55 8.46 8.40 3h90A1 SER 63 HA -0.05 0.08 0.33 -0.75 4.49 4.10 3h90A1 SER 63 HB2 0.03 -0.13 0.13 -0.04 3.95 3.94 3h90A1 SER 63 HB3 0.01 0.12 0.33 -0.04 3.93 4.34 3h90A1 LEU 64 H -0.07 0.32 -0.49 -0.55 8.37 7.59 3h90A1 LEU 64 HA -0.04 0.02 0.42 -0.75 4.35 4.01 3h90A1 LEU 64 HB2 -0.04 0.10 0.06 -0.04 1.64 1.72 3h90A1 LEU 64 HB3 -0.03 -0.05 0.03 -0.04 1.64 1.55 3h90A1 LEU 64 HG -0.02 -0.10 -0.06 -0.04 1.64 1.43 3h90A1 LEU 64 HD13 -0.02 -0.02 -0.10 -0.04 0.93 0.76 3h90A1 LEU 64 HD23 -0.01 0.06 -0.11 -0.04 0.89 0.79 3h90A1 GLN 65 H -0.26 0.38 -0.28 -0.55 8.47 7.77 3h90A1 GLN 65 HA -0.10 -0.00 0.46 -0.75 4.36 3.96 3h90A1 GLN 65 HB2 -0.80 0.19 0.18 -0.04 2.15 1.68 3h90A1 GLN 65 HB3 -0.40 0.10 -0.02 -0.04 2.02 1.66 3h90A1 GLN 65 HG2 -0.14 -0.04 0.07 -0.04 2.40 2.25 3h90A1 GLN 65 HG3 -0.16 -0.01 0.09 -0.04 2.39 2.27 3h90A1 GLN 65 HE21 -0.00 -0.07 0.02 -0.04 6.97 6.88 3h90A1 GLN 65 HE22 -0.07 -0.01 0.02 -0.04 7.69 7.59 3h90A1 PRO 66 HA 0.05 0.08 0.56 -0.51 4.44 4.62 3h90A1 PRO 66 HB2 0.02 0.10 0.04 -0.04 2.28 2.40 3h90A1 PRO 66 HB3 0.01 -0.01 0.15 -0.04 2.02 2.13 3h90A1 PRO 66 HG2 0.00 0.00 0.07 -0.04 2.03 2.07 3h90A1 PRO 66 HG3 -0.00 0.03 0.11 -0.04 2.03 2.13 3h90A1 PRO 66 HD2 -0.01 0.08 0.15 -0.04 3.68 3.86 3h90A1 PRO 66 HD3 -0.03 0.09 0.26 -0.04 3.65 3.92 3h90A1 ALA 67 H 0.03 0.03 0.11 -0.55 8.40 8.02 3h90A1 ALA 67 HA 0.00 0.27 0.40 -0.75 4.34 4.26 3h90A1 ALA 67 HB3 -0.01 -0.01 0.09 -0.04 1.41 1.43 3h90A1 ASP 68 H 0.02 0.65 0.20 -0.55 8.40 8.72 3h90A1 ASP 68 HA 0.11 0.14 0.46 -0.75 4.63 4.59 3h90A1 ASP 68 HB2 0.15 0.25 0.16 -0.04 2.71 3.22 3h90A1 ASP 68 HB3 0.13 -0.51 0.02 -0.04 2.70 2.30 3h90A1 ASP 69 H 0.06 0.10 0.14 -0.55 8.40 8.15 3h90A1 ASP 69 HA -0.01 0.23 0.79 -0.75 4.63 4.89 3h90A1 ASP 69 HB2 0.01 0.02 0.11 -0.04 2.71 2.82 3h90A1 ASP 69 HB3 0.00 -0.05 0.10 -0.04 2.70 2.71 3h90A1 ASN 70 H -0.04 0.04 0.02 -0.55 8.53 8.01 3h90A1 ASN 70 HA -0.10 0.30 0.96 -0.75 4.76 5.17 3h90A1 ASN 70 HB2 -0.23 0.02 0.17 -0.04 2.88 2.80 3h90A1 ASN 70 HB3 -0.09 0.05 0.03 -0.04 2.79 2.73 3h90A1 ASN 70 HD21 -0.01 0.01 -0.00 -0.04 7.03 6.99 3h90A1 ASN 70 HD22 -0.04 0.04 -0.04 -0.04 7.74 7.66 3h90A1 HIS 71 H -0.03 0.00 -0.35 -0.55 8.41 7.49 3h90A1 HIS 71 HA -0.04 0.10 0.48 -0.75 4.63 4.41 3h90A1 HIS 71 HB2 -0.45 -0.04 0.18 -0.04 3.26 2.91 3h90A1 HIS 71 HB3 -0.36 0.31 0.12 -0.04 3.20 3.23 3h90A1 HIS 71 HD2 -0.01 -0.01 0.04 -0.04 6.97 6.95 3h90A1 HIS 71 HE1 0.24 -0.02 -0.05 -0.04 7.75 7.88 3h90A1 SER 72 H 0.02 0.12 -0.14 -0.55 8.46 7.91 3h90A1 SER 72 HA -0.07 0.18 0.37 -0.75 4.49 4.21 3h90A1 SER 72 HB2 -0.25 -0.00 0.01 -0.04 3.95 3.67 3h90A1 SER 72 HB3 -0.09 0.09 0.02 -0.04 3.93 3.92 3h90A1 PHE 73 H 0.21 -0.07 -0.21 -0.55 8.34 7.72 3h90A1 PHE 73 HA 0.03 0.18 0.64 -0.75 4.62 4.71 3h90A1 PHE 73 HB2 -0.17 0.00 0.03 -0.04 3.15 2.97 3h90A1 PHE 73 HB3 -0.38 -0.11 0.15 -0.04 3.06 2.68 3h90A1 PHE 73 HD2 -0.50 -0.03 -0.04 -0.04 7.28 6.66 3h90A1 PHE 73 HE2 -0.14 0.01 -0.07 -0.04 7.38 7.13 3h90A1 PHE 73 HZ -0.10 -0.00 -0.07 -0.04 7.32 7.11 3h90A1 GLY 74 H 0.31 0.04 0.06 -0.55 8.43 8.29 3h90A1 GLY 74 HA2 0.08 0.19 0.25 -0.51 4.01 4.03 3h90A1 GLY 74 HA3 0.15 -0.14 0.44 -0.51 4.01 3.95 3h90A1 HIS 75 H 0.05 0.33 0.18 -0.55 8.41 8.43 3h90A1 HIS 75 HA -0.17 0.11 0.40 -0.75 4.63 4.21 3h90A1 HIS 75 HB2 -0.25 0.31 0.08 -0.04 3.26 3.36 3h90A1 HIS 75 HB3 -0.49 -0.11 0.09 -0.04 3.20 2.65 3h90A1 HIS 75 HD2 -0.16 0.35 -0.37 -0.04 6.97 6.74 3h90A1 HIS 75 HE1 -0.08 -0.14 -0.00 -0.04 7.75 7.49 3h90A1 GLY 76 H 0.06 0.04 0.11 -0.55 8.43 8.09 3h90A1 GLY 76 HA2 0.03 0.16 0.32 -0.51 4.01 4.01 3h90A1 GLY 76 HA3 0.06 0.12 0.07 -0.51 4.01 3.75 3h90A1 LYS 77 H 0.03 0.16 -0.18 -0.55 8.42 7.88 3h90A1 LYS 77 HA 0.01 -0.02 0.33 -0.75 4.32 3.88 3h90A1 LYS 77 HB2 0.02 0.05 -0.08 -0.04 1.87 1.81 3h90A1 LYS 77 HB3 -0.00 0.03 0.02 -0.04 1.79 1.80 3h90A1 LYS 77 HG2 0.01 -0.15 0.05 -0.04 1.46 1.33 3h90A1 LYS 77 HG3 -0.03 0.07 -0.01 -0.04 1.46 1.45 3h90A1 LYS 77 HD2 -0.03 0.02 0.05 -0.04 1.69 1.69 3h90A1 LYS 77 HD3 -0.01 -0.09 0.08 -0.04 1.68 1.62 3h90A1 LYS 77 HE2 -0.05 0.42 0.08 -0.04 2.99 3.40 3h90A1 LYS 77 HE3 -0.04 -0.12 0.01 -0.04 2.99 2.79 3h90A1 ALA 78 H 0.06 0.54 -0.52 -0.55 8.40 7.93 3h90A1 ALA 78 HA 0.07 -0.01 0.40 -0.75 4.34 4.04 3h90A1 ALA 78 HB3 0.16 0.03 0.10 -0.04 1.41 1.66 3h90A1 GLU 79 H 0.02 0.70 -0.01 -0.55 8.60 8.77 3h90A1 GLU 79 HA 0.00 0.02 0.42 -0.75 4.29 3.98 3h90A1 GLU 79 HB2 0.00 0.22 0.21 -0.04 2.09 2.48 3h90A1 GLU 79 HB3 -0.01 -0.14 0.01 -0.04 1.99 1.81 3h90A1 GLU 79 HG2 -0.00 -0.10 0.07 -0.04 2.34 2.26 3h90A1 GLU 79 HG3 0.00 0.13 0.09 -0.04 2.34 2.52 3h90A1 SER 80 H -0.00 0.18 -0.08 -0.55 8.46 8.01 3h90A1 SER 80 HA -0.02 -0.02 0.38 -0.75 4.49 4.07 3h90A1 SER 80 HB2 -0.02 0.10 0.09 -0.04 3.95 4.08 3h90A1 SER 80 HB3 -0.03 0.12 0.13 -0.04 3.93 4.10 3h90A1 LEU 81 H -0.01 0.65 -0.12 -0.55 8.37 8.35 3h90A1 LEU 81 HA -0.03 0.02 0.52 -0.75 4.35 4.11 3h90A1 LEU 81 HB2 -0.00 0.13 0.17 -0.04 1.64 1.89 3h90A1 LEU 81 HB3 -0.02 -0.01 -0.01 -0.04 1.64 1.56 3h90A1 LEU 81 HG -0.02 -0.03 -0.00 -0.04 1.64 1.55 3h90A1 LEU 81 HD13 -0.01 0.01 -0.04 -0.04 0.93 0.84 3h90A1 LEU 81 HD23 0.00 -0.00 -0.06 -0.04 0.89 0.79 3h90A1 ALA 82 H -0.02 0.76 0.01 -0.55 8.40 8.61 3h90A1 ALA 82 HA -0.06 -0.03 0.30 -0.75 4.34 3.79 3h90A1 ALA 82 HB3 -0.02 0.01 0.12 -0.04 1.41 1.48 3h90A1 ALA 83 H -0.03 0.67 -0.22 -0.55 8.40 8.27 3h90A1 ALA 83 HA -0.03 -0.03 0.52 -0.75 4.34 4.06 3h90A1 ALA 83 HB3 -0.02 0.02 0.03 -0.04 1.41 1.40 3h90A1 LEU 84 H -0.03 0.79 0.09 -0.55 8.37 8.67 3h90A1 LEU 84 HA -0.02 -0.07 0.33 -0.75 4.35 3.84 3h90A1 LEU 84 HB2 -0.03 -0.01 0.15 -0.04 1.64 1.71 3h90A1 LEU 84 HB3 -0.03 0.09 0.20 -0.04 1.64 1.87 3h90A1 LEU 84 HG -0.01 -0.01 -0.18 -0.04 1.64 1.39 3h90A1 LEU 84 HD13 -0.01 -0.02 0.07 -0.04 0.93 0.93 3h90A1 LEU 84 HD23 -0.02 -0.01 -0.03 -0.04 0.89 0.79 3h90A1 ALA 85 H -0.06 0.82 -0.21 -0.55 8.40 8.40 3h90A1 ALA 85 HA -0.09 -0.01 0.48 -0.75 4.34 3.97 3h90A1 ALA 85 HB3 -0.17 0.03 0.05 -0.04 1.41 1.27 3h90A1 GLN 86 H -0.08 0.57 -0.07 -0.55 8.47 8.34 3h90A1 GLN 86 HA -0.10 -0.04 0.34 -0.75 4.36 3.80 3h90A1 GLN 86 HB2 -0.04 0.10 0.20 -0.04 2.15 2.37 3h90A1 GLN 86 HB3 -0.04 -0.08 -0.02 -0.04 2.02 1.84 3h90A1 GLN 86 HG2 -0.13 -0.09 0.00 -0.04 2.40 2.14 3h90A1 GLN 86 HG3 -0.09 0.41 0.17 -0.04 2.39 2.84 3h90A1 GLN 86 HE21 -0.01 -0.04 0.00 -0.04 6.97 6.88 3h90A1 GLN 86 HE22 -0.04 0.12 -0.08 -0.04 7.69 7.64 3h90A1 SER 87 H -0.01 0.81 0.01 -0.55 8.46 8.72 3h90A1 SER 87 HA 0.01 -0.03 0.37 -0.75 4.49 4.08 3h90A1 SER 87 HB2 -0.01 0.19 0.16 -0.04 3.95 4.25 3h90A1 SER 87 HB3 -0.01 0.01 -0.02 -0.04 3.93 3.87 3h90A1 MET 88 H 0.05 0.49 -0.31 -0.55 8.47 8.15 3h90A1 MET 88 HA 0.06 0.05 0.58 -0.75 4.52 4.47 3h90A1 MET 88 HB2 0.16 0.21 0.20 -0.04 2.15 2.68 3h90A1 MET 88 HB3 0.16 -0.07 0.00 -0.04 2.03 2.09 3h90A1 MET 88 HG2 0.05 -0.05 0.04 -0.04 2.63 2.63 3h90A1 MET 88 HG3 0.04 0.14 0.08 -0.04 2.56 2.77 3h90A1 MET 88 HE3 0.01 -0.01 -0.03 -0.04 2.10 2.03 3h90A1 PHE 89 H 0.30 0.47 0.01 -0.55 8.34 8.57 3h90A1 PHE 89 HA -0.03 0.02 0.49 -0.75 4.62 4.35 3h90A1 PHE 89 HB2 -0.06 0.12 0.19 -0.04 3.15 3.37 3h90A1 PHE 89 HB3 -0.08 -0.06 0.02 -0.04 3.06 2.90 3h90A1 PHE 89 HD2 -0.06 -0.03 -0.00 -0.04 7.28 7.14 3h90A1 PHE 89 HE2 -0.04 -0.01 -0.00 -0.04 7.38 7.29 3h90A1 PHE 89 HZ -0.04 -0.00 -0.00 -0.04 7.32 7.24 3h90A1 ILE 90 H 0.11 0.80 -0.02 -0.55 8.25 8.59 3h90A1 ILE 90 HA 0.08 0.03 0.63 -0.75 4.18 4.15 3h90A1 ILE 90 HB 0.04 0.07 0.05 -0.04 1.89 2.01 3h90A1 ILE 90 HG12 0.11 -0.06 -0.01 -0.04 1.49 1.49 3h90A1 ILE 90 HG13 0.04 -0.02 -0.02 -0.04 1.21 1.17 3h90A1 ILE 90 HG23 0.06 -0.01 -0.14 -0.04 0.93 0.80 3h90A1 ILE 90 HD13 0.03 -0.03 -0.12 -0.04 0.88 0.71 3h90A1 SER 91 H 0.05 0.49 -0.26 -0.55 8.46 8.20 3h90A1 SER 91 HA 0.02 0.01 0.51 -0.75 4.49 4.28 3h90A1 SER 91 HB2 0.02 0.33 0.20 -0.04 3.95 4.45 3h90A1 SER 91 HB3 0.03 0.06 0.14 -0.04 3.93 4.12 3h90A1 GLY 92 H 0.02 0.23 -0.55 -0.55 8.43 7.59 3h90A1 GLY 92 HA2 0.02 0.08 0.64 -0.51 4.01 4.24 3h90A1 GLY 92 HA3 -0.05 0.09 0.33 -0.51 4.01 3.87 3h90A1 SER 93 H -0.00 0.53 0.05 -0.55 8.46 8.49 3h90A1 SER 93 HA 0.01 -0.00 0.43 -0.75 4.49 4.17 3h90A1 SER 93 HB2 0.06 0.11 0.12 -0.04 3.95 4.21 3h90A1 SER 93 HB3 0.05 -0.04 0.08 -0.04 3.93 3.98 3h90A1 ALA 94 H 0.08 0.27 -0.68 -0.55 8.40 7.52 3h90A1 ALA 94 HA 0.13 0.07 0.56 -0.75 4.34 4.34 3h90A1 ALA 94 HB3 0.07 0.06 -0.02 -0.04 1.41 1.47 3h90A1 LEU 95 H 0.10 0.38 -0.10 -0.55 8.37 8.21 3h90A1 LEU 95 HA 0.17 0.08 0.74 -0.75 4.35 4.59 3h90A1 LEU 95 HB2 0.07 0.10 0.19 -0.04 1.64 1.95 3h90A1 LEU 95 HB3 0.10 0.09 0.19 -0.04 1.64 1.98 3h90A1 LEU 95 HG 0.15 -0.07 0.10 -0.04 1.64 1.78 3h90A1 LEU 95 HD13 0.05 0.01 0.03 -0.04 0.93 0.98 3h90A1 LEU 95 HD23 0.07 -0.01 -0.12 -0.04 0.89 0.80 3h90A1 PHE 96 H 0.24 0.60 -0.06 -0.55 8.34 8.56 3h90A1 PHE 96 HA 0.02 0.04 0.46 -0.75 4.62 4.38 3h90A1 PHE 96 HB2 0.00 0.08 0.08 -0.04 3.15 3.27 3h90A1 PHE 96 HB3 0.02 0.15 0.11 -0.04 3.06 3.31 3h90A1 PHE 96 HD2 0.01 0.04 -0.11 -0.04 7.28 7.18 3h90A1 PHE 96 HE2 0.01 -0.01 -0.02 -0.04 7.38 7.32 3h90A1 PHE 96 HZ 0.01 -0.01 -0.01 -0.04 7.32 7.27 3h90A1 LEU 97 H 0.23 0.32 -0.36 -0.55 8.37 8.01 3h90A1 LEU 97 HA 0.08 0.03 0.54 -0.75 4.35 4.24 3h90A1 LEU 97 HB2 0.21 0.20 0.17 -0.04 1.64 2.18 3h90A1 LEU 97 HB3 0.15 0.06 0.07 -0.04 1.64 1.88 3h90A1 LEU 97 HG 0.11 -0.03 0.14 -0.04 1.64 1.81 3h90A1 LEU 97 HD13 0.18 -0.02 0.02 -0.04 0.93 1.07 3h90A1 LEU 97 HD23 0.12 0.00 0.03 -0.04 0.89 1.00 3h90A1 PHE 98 H 0.21 0.28 -0.31 -0.55 8.34 7.97 3h90A1 PHE 98 HA 0.00 0.15 0.86 -0.75 4.62 4.88 3h90A1 PHE 98 HB2 0.03 -0.00 0.06 -0.04 3.15 3.20 3h90A1 PHE 98 HB3 0.02 0.06 0.21 -0.04 3.06 3.30 3h90A1 PHE 98 HD2 0.01 0.08 0.02 -0.04 7.28 7.35 3h90A1 PHE 98 HE2 0.01 0.00 -0.03 -0.04 7.38 7.31 3h90A1 PHE 98 HZ 0.01 0.00 -0.03 -0.04 7.32 7.26 3h90A1 LEU 99 H 0.01 0.60 -0.06 -0.55 8.37 8.37 3h90A1 LEU 99 HA -0.35 0.07 0.60 -0.75 4.35 3.91 3h90A1 LEU 99 HB2 -0.09 0.20 0.17 -0.04 1.64 1.88 3h90A1 LEU 99 HB3 -0.16 -0.03 0.00 -0.04 1.64 1.41 3h90A1 LEU 99 HG -0.02 -0.01 0.02 -0.04 1.64 1.59 3h90A1 LEU 99 HD13 -0.08 -0.01 0.03 -0.04 0.93 0.83 3h90A1 LEU 99 HD23 0.18 0.02 -0.01 -0.04 0.89 1.04 3h90A1 THR 100 H -0.21 0.34 -0.28 -0.55 8.28 7.58 3h90A1 THR 100 HA -0.28 0.04 0.64 -0.75 4.39 4.03 3h90A1 THR 100 HB -0.13 0.11 0.03 -0.04 4.32 4.29 3h90A1 THR 100 HG23 -0.15 -0.03 0.04 -0.04 1.22 1.03 3h90A1 GLY 101 H -0.22 0.18 -0.71 -0.55 8.43 7.14 3h90A1 GLY 101 HA2 -0.19 -0.07 0.25 -0.51 4.01 3.49 3h90A1 GLY 101 HA3 -0.16 0.12 0.21 -0.51 4.01 3.66 3h90A1 ILE 102 H -0.39 0.33 -0.20 -0.55 8.25 7.44 3h90A1 ILE 102 HA -0.15 0.13 0.72 -0.75 4.18 4.13 3h90A1 ILE 102 HB -0.16 0.01 0.01 -0.04 1.89 1.71 3h90A1 ILE 102 HG12 -0.72 0.16 0.11 -0.04 1.49 1.01 3h90A1 ILE 102 HG13 -0.33 0.09 0.07 -0.04 1.21 1.00 3h90A1 ILE 102 HG23 -0.16 -0.00 -0.01 -0.04 0.93 0.71 3h90A1 ILE 102 HD13 -0.24 -0.02 -0.01 -0.04 0.88 0.57 3h90A1 GLN 103 H -0.26 0.15 -0.55 -0.55 8.47 7.27 3h90A1 GLN 103 HA -0.11 0.07 0.46 -0.75 4.36 4.03 3h90A1 GLN 103 HB2 -0.19 0.33 0.28 -0.04 2.15 2.53 3h90A1 GLN 103 HB3 -0.23 -0.09 0.25 -0.04 2.02 1.91 3h90A1 GLN 103 HG2 -0.05 -0.03 -0.09 -0.04 2.40 2.19 3h90A1 GLN 103 HG3 -0.09 0.01 0.03 -0.04 2.39 2.30 3h90A1 GLN 103 HE21 -0.06 -0.03 0.00 -0.04 6.97 6.84 3h90A1 GLN 103 HE22 -0.08 0.02 -0.01 -0.04 7.69 7.59 3h90A1 HIS 104 H -0.41 0.41 -0.00 -0.55 8.41 7.87 3h90A1 HIS 104 HA -0.04 0.07 0.85 -0.75 4.63 4.76 3h90A1 HIS 104 HB2 -0.02 -0.09 0.17 -0.04 3.26 3.28 3h90A1 HIS 104 HB3 -0.03 0.04 0.12 -0.04 3.20 3.29 3h90A1 HIS 104 HD2 -0.03 0.01 0.08 -0.04 6.97 6.99 3h90A1 HIS 104 HE1 0.01 -0.07 -0.03 -0.04 7.75 7.62 3h90A1 LEU 105 H -0.05 0.49 -1.07 -0.55 8.37 7.20 3h90A1 LEU 105 HA 0.04 -0.01 0.54 -0.75 4.35 4.17 3h90A1 LEU 105 HB2 -0.04 0.13 0.02 -0.04 1.64 1.71 3h90A1 LEU 105 HB3 -0.00 0.03 0.09 -0.04 1.64 1.72 3h90A1 LEU 105 HG 0.01 0.06 0.02 -0.04 1.64 1.69 3h90A1 LEU 105 HD13 0.04 0.00 0.02 -0.04 0.93 0.95 3h90A1 LEU 105 HD23 0.14 -0.03 -0.05 -0.04 0.89 0.90 3h90A1 ILE 106 H 0.07 0.47 -0.99 -0.55 8.25 7.25 3h90A1 ILE 106 HA 0.00 -0.10 -0.04 -0.75 4.18 3.29 3h90A1 ILE 106 HB -0.21 0.15 0.08 -0.04 1.89 1.86 3h90A1 ILE 106 HG12 0.00 -0.05 -0.06 -0.04 1.49 1.35 3h90A1 ILE 106 HG13 0.03 -0.08 -0.34 -0.04 1.21 0.79 3h90A1 ILE 106 HG23 -0.03 -0.01 0.02 -0.04 0.93 0.87 3h90A1 ILE 106 HD13 0.01 0.01 -0.16 -0.04 0.88 0.70 3h90A1 SER 107 H 0.01 -0.02 -0.25 -0.55 8.46 7.66 3h90A1 SER 107 HA -0.02 0.16 0.70 -0.75 4.49 4.58 3h90A1 SER 107 HB2 -0.01 0.05 0.14 -0.04 3.95 4.09 3h90A1 SER 107 HB3 -0.01 -0.07 0.03 -0.04 3.93 3.84 3h90A1 PRO 108 HA -0.00 0.18 0.72 -0.51 4.44 4.82 3h90A1 PRO 108 HB2 -0.00 -0.16 0.24 -0.04 2.28 2.32 3h90A1 PRO 108 HB3 0.00 0.05 0.12 -0.04 2.02 2.15 3h90A1 PRO 108 HG2 0.05 -0.01 0.07 -0.04 2.03 2.10 3h90A1 PRO 108 HG3 0.02 0.08 0.02 -0.04 2.03 2.11 3h90A1 PRO 108 HD2 0.07 -0.10 0.14 -0.04 3.68 3.75 3h90A1 PRO 108 HD3 0.02 0.25 0.03 -0.04 3.65 3.91 3h90A1 THR 109 H -0.01 0.21 0.10 -0.55 8.28 8.03 3h90A1 THR 109 HA -0.01 0.11 0.32 -0.75 4.39 4.06 3h90A1 THR 109 HB -0.00 0.21 0.08 -0.04 4.32 4.56 3h90A1 THR 109 HG23 -0.01 -0.04 -0.35 -0.04 1.22 0.78 3h90A1 PRO 110 HA -0.10 -0.06 0.68 -0.51 4.44 4.45 3h90A1 PRO 110 HB2 -0.04 0.07 0.22 -0.04 2.28 2.49 3h90A1 PRO 110 HB3 -0.06 -0.01 0.17 -0.04 2.02 2.08 3h90A1 PRO 110 HG2 -0.02 0.11 0.16 -0.04 2.03 2.24 3h90A1 PRO 110 HG3 -0.02 -0.03 0.13 -0.04 2.03 2.06 3h90A1 PRO 110 HD2 0.01 0.16 0.20 -0.04 3.68 4.01 3h90A1 PRO 110 HD3 -0.00 0.12 0.13 -0.04 3.65 3.86 3h90A1 MET 111 H -0.13 0.10 0.33 -0.55 8.47 8.22 3h90A1 MET 111 HA -0.04 0.20 0.55 -0.75 4.52 4.48 3h90A1 MET 111 HB2 -0.09 -0.02 0.17 -0.04 2.15 2.16 3h90A1 MET 111 HB3 -0.04 -0.02 0.07 -0.04 2.03 2.00 3h90A1 MET 111 HG2 -0.04 0.08 -0.19 -0.04 2.63 2.44 3h90A1 MET 111 HG3 -0.04 -0.02 0.04 -0.04 2.56 2.50 3h90A1 MET 111 HE3 -0.02 0.00 -0.11 -0.04 2.10 1.93 3h90A1 THR 112 H -0.10 0.01 0.04 -0.55 8.28 7.69 3h90A1 THR 112 HA -0.04 0.10 0.59 -0.75 4.39 4.29 3h90A1 THR 112 HB -0.06 0.01 0.23 -0.04 4.32 4.47 3h90A1 THR 112 HG23 -0.02 0.02 0.07 -0.04 1.22 1.25 3h90A1 ASP 113 H -0.03 0.63 0.02 -0.55 8.40 8.48 3h90A1 ASP 113 HA -0.04 0.14 0.66 -0.75 4.63 4.63 3h90A1 ASP 113 HB2 -0.02 0.04 0.07 -0.04 2.71 2.75 3h90A1 ASP 113 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 3h90A1 PRO 114 HA -0.01 0.02 0.46 -0.51 4.44 4.40 3h90A1 PRO 114 HB2 -0.00 -0.05 0.16 -0.04 2.28 2.34 3h90A1 PRO 114 HB3 -0.00 0.04 0.09 -0.04 2.02 2.11 3h90A1 PRO 114 HG2 -0.01 0.03 0.13 -0.04 2.03 2.15 3h90A1 PRO 114 HG3 -0.01 0.07 0.13 -0.04 2.03 2.18 3h90A1 PRO 114 HD2 -0.02 0.01 0.23 -0.04 3.68 3.87 3h90A1 PRO 114 HD3 -0.02 0.18 0.30 -0.04 3.65 4.06 3h90A1 GLY 115 H -0.01 0.15 0.20 -0.55 8.43 8.22 3h90A1 GLY 115 HA2 -0.01 0.14 0.50 -0.51 4.01 4.12 3h90A1 GLY 115 HA3 -0.01 0.00 0.41 -0.51 4.01 3.90 3h90A1 VAL 116 H -0.00 0.59 -0.66 -0.55 8.24 7.61 3h90A1 VAL 116 HA -0.00 0.02 0.31 -0.75 4.13 3.70 3h90A1 VAL 116 HB 0.01 -0.01 -0.08 -0.04 2.12 2.00 3h90A1 VAL 116 HG13 0.00 -0.00 -0.03 -0.04 0.97 0.90 3h90A1 VAL 116 HG23 0.01 0.07 -0.03 -0.04 0.95 0.96 3h90A1 GLY 117 H 0.00 0.13 0.11 -0.55 8.43 8.13 3h90A1 GLY 117 HA2 0.00 0.06 0.36 -0.51 4.01 3.92 3h90A1 GLY 117 HA3 0.01 0.05 0.39 -0.51 4.01 3.95 3h90A1 VAL 118 H 0.01 0.24 0.22 -0.55 8.24 8.15 3h90A1 VAL 118 HA 0.02 0.02 0.43 -0.75 4.13 3.84 3h90A1 VAL 118 HB 0.00 0.22 0.15 -0.04 2.12 2.45 3h90A1 VAL 118 HG13 0.00 -0.01 -0.04 -0.04 0.97 0.88 3h90A1 VAL 118 HG23 0.01 -0.03 0.12 -0.04 0.95 1.01 3h90A1 ILE 119 H 0.02 0.08 -0.64 -0.55 8.25 7.16 3h90A1 ILE 119 HA 0.02 0.06 0.42 -0.75 4.18 3.93 3h90A1 ILE 119 HB 0.03 0.05 0.08 -0.04 1.89 2.00 3h90A1 ILE 119 HG12 0.04 0.07 -0.29 -0.04 1.49 1.27 3h90A1 ILE 119 HG13 0.05 0.05 -0.08 -0.04 1.21 1.19 3h90A1 ILE 119 HG23 0.02 0.00 -0.00 -0.04 0.93 0.90 3h90A1 ILE 119 HD13 0.03 -0.02 -0.06 -0.04 0.88 0.78 3h90A1 VAL 120 H 0.03 0.30 -0.30 -0.55 8.24 7.72 3h90A1 VAL 120 HA 0.03 0.21 0.69 -0.75 4.13 4.30 3h90A1 VAL 120 HB 0.05 0.02 0.02 -0.04 2.12 2.17 3h90A1 VAL 120 HG13 0.04 0.05 0.05 -0.04 0.97 1.07 3h90A1 VAL 120 HG23 0.04 0.05 0.09 -0.04 0.95 1.09 3h90A1 THR 121 H 0.03 0.16 -0.01 -0.55 8.28 7.92 3h90A1 THR 121 HA 0.04 0.06 0.25 -0.75 4.39 3.98 3h90A1 THR 121 HB 0.03 -0.01 0.06 -0.04 4.32 4.35 3h90A1 THR 121 HG23 0.03 0.00 0.05 -0.04 1.22 1.26 3h90A1 ILE 122 H 0.02 0.41 -0.20 -0.55 8.25 7.93 3h90A1 ILE 122 HA 0.02 0.11 0.74 -0.75 4.18 4.29 3h90A1 ILE 122 HB 0.02 0.01 0.04 -0.04 1.89 1.91 3h90A1 ILE 122 HG12 0.02 0.08 0.09 -0.04 1.49 1.63 3h90A1 ILE 122 HG13 0.02 0.05 0.03 -0.04 1.21 1.27 3h90A1 ILE 122 HG23 0.01 0.02 0.03 -0.04 0.93 0.95 3h90A1 ILE 122 HD13 0.01 -0.01 -0.02 -0.04 0.88 0.83 3h90A1 VAL 123 H 0.02 0.36 -0.16 -0.55 8.24 7.91 3h90A1 VAL 123 HA 0.02 0.01 0.55 -0.75 4.13 3.96 3h90A1 VAL 123 HB 0.02 0.18 0.28 -0.04 2.12 2.57 3h90A1 VAL 123 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 3h90A1 VAL 123 HG23 0.03 -0.01 0.10 -0.04 0.95 1.02 3h90A1 ALA 124 H 0.03 0.88 0.01 -0.55 8.40 8.78 3h90A1 ALA 124 HA 0.03 -0.01 0.34 -0.75 4.34 3.95 3h90A1 ALA 124 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 3h90A1 LEU 125 H 0.03 0.48 -0.23 -0.55 8.37 8.10 3h90A1 LEU 125 HA 0.03 0.04 0.50 -0.75 4.35 4.16 3h90A1 LEU 125 HB2 0.03 0.10 0.27 -0.04 1.64 2.00 3h90A1 LEU 125 HB3 0.03 -0.02 0.07 -0.04 1.64 1.67 3h90A1 LEU 125 HG 0.04 0.03 0.17 -0.04 1.64 1.84 3h90A1 LEU 125 HD13 0.03 0.07 0.07 -0.04 0.93 1.06 3h90A1 LEU 125 HD23 0.03 -0.01 0.08 -0.04 0.89 0.95 3h90A1 ILE 126 H 0.02 0.54 -0.11 -0.55 8.25 8.15 3h90A1 ILE 126 HA 0.02 -0.02 0.19 -0.75 4.18 3.60 3h90A1 ILE 126 HB 0.02 0.13 0.18 -0.04 1.89 2.17 3h90A1 ILE 126 HG12 0.01 -0.02 0.02 -0.04 1.49 1.45 3h90A1 ILE 126 HG13 0.01 -0.03 0.08 -0.04 1.21 1.23 3h90A1 ILE 126 HG23 0.01 0.03 0.03 -0.04 0.93 0.97 3h90A1 ILE 126 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 3h90A1 CYS 127 H 0.01 0.61 -0.07 -0.55 8.50 8.50 3h90A1 CYS 127 HA -0.00 0.09 0.82 -0.75 4.58 4.73 3h90A1 CYS 127 HB2 -0.01 -0.05 0.04 -0.04 2.97 2.91 3h90A1 CYS 127 HB3 -0.00 -0.01 0.04 -0.04 2.97 2.96 3h90A1 THR 128 H 0.01 0.56 -0.06 -0.55 8.28 8.25 3h90A1 THR 128 HA -0.05 0.00 0.73 -0.75 4.39 4.32 3h90A1 THR 128 HB 0.04 0.10 0.12 -0.04 4.32 4.54 3h90A1 THR 128 HG23 0.07 -0.04 -0.06 -0.04 1.22 1.15 3h90A1 ILE 129 H 0.02 1.04 0.15 -0.55 8.25 8.91 3h90A1 ILE 129 HA 0.03 -0.01 0.40 -0.75 4.18 3.86 3h90A1 ILE 129 HB 0.02 0.11 0.05 -0.04 1.89 2.03 3h90A1 ILE 129 HG12 0.03 0.18 0.08 -0.04 1.49 1.73 3h90A1 ILE 129 HG13 0.02 -0.06 -0.12 -0.04 1.21 1.01 3h90A1 ILE 129 HG23 0.03 -0.02 -0.14 -0.04 0.93 0.76 3h90A1 ILE 129 HD13 0.03 -0.01 0.02 -0.04 0.88 0.88 3h90A1 ILE 130 H 0.01 0.31 -0.40 -0.55 8.25 7.61 3h90A1 ILE 130 HA 0.02 0.01 0.33 -0.75 4.18 3.78 3h90A1 ILE 130 HB -0.01 0.15 0.15 -0.04 1.89 2.14 3h90A1 ILE 130 HG12 0.00 0.64 0.37 -0.04 1.49 2.47 3h90A1 ILE 130 HG13 -0.01 -0.08 0.09 -0.04 1.21 1.17 3h90A1 ILE 130 HG23 -0.02 -0.02 -0.09 -0.04 0.93 0.76 3h90A1 ILE 130 HD13 -0.01 -0.04 0.02 -0.04 0.88 0.82 3h90A1 LEU 131 H -0.01 0.41 -0.23 -0.55 8.37 8.00 3h90A1 LEU 131 HA 0.07 -0.01 0.41 -0.75 4.35 4.06 3h90A1 LEU 131 HB2 -0.11 0.18 0.27 -0.04 1.64 1.94 3h90A1 LEU 131 HB3 -0.15 -0.00 0.19 -0.04 1.64 1.64 3h90A1 LEU 131 HG -0.13 0.17 0.08 -0.04 1.64 1.72 3h90A1 LEU 131 HD13 -0.79 -0.03 0.06 -0.04 0.93 0.13 3h90A1 LEU 131 HD23 0.02 -0.05 -0.21 -0.04 0.89 0.60 3h90A1 VAL 132 H 0.02 0.70 0.01 -0.55 8.24 8.42 3h90A1 VAL 132 HA 0.08 -0.06 0.26 -0.75 4.13 3.65 3h90A1 VAL 132 HB 0.06 0.14 0.06 -0.04 2.12 2.33 3h90A1 VAL 132 HG13 0.08 -0.02 -0.11 -0.04 0.97 0.88 3h90A1 VAL 132 HG23 0.10 0.03 -0.12 -0.04 0.95 0.91 3h90A1 SER 133 H 0.08 0.45 -0.50 -0.55 8.46 7.94 3h90A1 SER 133 HA 0.10 0.03 0.67 -0.75 4.49 4.54 3h90A1 SER 133 HB2 0.08 0.16 0.11 -0.04 3.95 4.25 3h90A1 SER 133 HB3 0.09 -0.06 0.01 -0.04 3.93 3.93 3h90A1 PHE 134 H 0.23 0.54 0.14 -0.55 8.34 8.69 3h90A1 PHE 134 HA 0.16 0.02 0.57 -0.75 4.62 4.61 3h90A1 PHE 134 HB2 0.03 0.03 0.16 -0.04 3.15 3.33 3h90A1 PHE 134 HB3 0.05 0.09 0.22 -0.04 3.06 3.37 3h90A1 PHE 134 HD2 0.10 0.01 0.02 -0.04 7.28 7.36 3h90A1 PHE 134 HE2 0.21 -0.00 -0.14 -0.04 7.38 7.41 3h90A1 PHE 134 HZ 0.16 -0.01 -0.08 -0.04 7.32 7.35 3h90A1 GLN 135 H 0.12 0.75 -0.07 -0.55 8.47 8.73 3h90A1 GLN 135 HA -0.14 -0.05 0.40 -0.75 4.36 3.82 3h90A1 GLN 135 HB2 0.07 0.08 0.02 -0.04 2.15 2.28 3h90A1 GLN 135 HB3 0.04 -0.01 -0.08 -0.04 2.02 1.93 3h90A1 GLN 135 HG2 0.03 -0.06 -0.05 -0.04 2.40 2.28 3h90A1 GLN 135 HG3 0.07 0.04 -0.12 -0.04 2.39 2.35 3h90A1 GLN 135 HE21 0.43 0.08 -0.38 -0.04 6.97 7.06 3h90A1 GLN 135 HE22 0.16 -0.03 -0.17 -0.04 7.69 7.61 3h90A1 ARG 136 H 0.07 0.70 -0.10 -0.55 8.46 8.58 3h90A1 ARG 136 HA 0.02 -0.04 0.37 -0.75 4.34 3.94 3h90A1 ARG 136 HB2 0.09 0.10 0.25 -0.04 1.90 2.30 3h90A1 ARG 136 HB3 0.09 -0.03 -0.02 -0.04 1.80 1.79 3h90A1 ARG 136 HG2 0.05 -0.07 0.04 -0.04 1.67 1.65 3h90A1 ARG 136 HG3 0.06 0.07 0.04 -0.04 1.67 1.80 3h90A1 ARG 136 HD2 0.07 0.01 -0.02 -0.04 3.22 3.23 3h90A1 ARG 136 HD3 0.05 -0.02 -0.02 -0.04 3.22 3.19 3h90A1 TRP 137 H 0.20 0.53 -0.41 -0.55 7.97 7.74 3h90A1 TRP 137 HA -0.02 0.01 0.44 -0.75 4.62 4.29 3h90A1 TRP 137 HB2 0.03 0.03 0.13 -0.04 3.23 3.38 3h90A1 TRP 137 HB3 -0.06 0.13 0.21 -0.04 3.23 3.46 3h90A1 TRP 137 HD1 0.01 -0.00 0.04 -0.04 7.22 7.23 3h90A1 TRP 137 HE1 0.02 0.00 -0.00 -0.04 10.20 10.18 3h90A1 TRP 137 HE3 -0.03 0.05 -0.03 -0.04 7.59 7.54 3h90A1 TRP 137 HZ2 0.03 0.02 -0.01 -0.04 7.44 7.44 3h90A1 TRP 137 HZ3 0.18 -0.03 -0.02 -0.04 7.13 7.22 3h90A1 TRP 137 HH2 0.06 -0.02 -0.01 -0.04 7.19 7.18 3h90A1 VAL 138 H -0.20 0.51 -0.02 -0.55 8.24 7.99 3h90A1 VAL 138 HA -0.63 0.01 0.53 -0.75 4.13 3.28 3h90A1 VAL 138 HB -0.23 -0.03 -0.08 -0.04 2.12 1.73 3h90A1 VAL 138 HG13 -0.29 0.01 -0.17 -0.04 0.97 0.49 3h90A1 VAL 138 HG23 -0.50 0.02 0.10 -0.04 0.95 0.54 3h90A1 VAL 139 H -0.13 0.68 -0.08 -0.55 8.24 8.16 3h90A1 VAL 139 HA -0.10 0.03 0.34 -0.75 4.13 3.65 3h90A1 VAL 139 HB -0.04 0.10 0.05 -0.04 2.12 2.20 3h90A1 VAL 139 HG13 -0.03 -0.01 -0.20 -0.04 0.97 0.69 3h90A1 VAL 139 HG23 -0.03 0.03 -0.14 -0.04 0.95 0.77 3h90A1 ARG 140 H -0.13 0.50 -0.34 -0.55 8.46 7.93 3h90A1 ARG 140 HA -0.07 0.00 0.39 -0.75 4.34 3.91 3h90A1 ARG 140 HB2 -0.03 0.03 0.09 -0.04 1.90 1.95 3h90A1 ARG 140 HB3 -0.13 0.10 0.11 -0.04 1.80 1.84 3h90A1 ARG 140 HG2 -0.05 0.01 -0.11 -0.04 1.67 1.48 3h90A1 ARG 140 HG3 -0.02 -0.05 0.01 -0.04 1.67 1.58 3h90A1 ARG 140 HD2 0.08 0.02 -0.02 -0.04 3.22 3.25 3h90A1 ARG 140 HD3 0.04 -0.03 -0.03 -0.04 3.22 3.15 3h90A1 ARG 141 H -0.45 0.42 -0.09 -0.55 8.46 7.78 3h90A1 ARG 141 HA -0.26 0.01 0.35 -0.75 4.34 3.68 3h90A1 ARG 141 HB2 -0.68 -0.02 0.17 -0.04 1.90 1.33 3h90A1 ARG 141 HB3 -0.46 -0.08 -0.02 -0.04 1.80 1.21 3h90A1 ARG 141 HG2 -1.45 0.23 0.08 -0.04 1.67 0.49 3h90A1 ARG 141 HG3 -2.00 -0.10 -0.02 -0.04 1.67 -0.49 3h90A1 ARG 141 HD2 -0.26 0.01 0.05 -0.04 3.22 2.98 3h90A1 ARG 141 HD3 -0.22 -0.00 -0.01 -0.04 3.22 2.95 3h90A1 THR 142 H -0.23 0.85 -0.14 -0.55 8.28 8.22 3h90A1 THR 142 HA -0.11 0.13 0.79 -0.75 4.39 4.45 3h90A1 THR 142 HB -0.12 0.05 -0.02 -0.04 4.32 4.19 3h90A1 THR 142 HG23 -0.20 -0.02 -0.04 -0.04 1.22 0.92 3h90A1 GLN 143 H -0.06 0.16 0.07 -0.55 8.47 8.09 3h90A1 GLN 143 HA -0.06 0.34 0.02 -0.75 4.36 3.91 3h90A1 GLN 143 HB2 -0.03 -0.01 0.11 -0.04 2.15 2.17 3h90A1 GLN 143 HB3 -0.03 -0.05 0.15 -0.04 2.02 2.05 3h90A1 GLN 143 HG2 -0.04 0.07 0.03 -0.04 2.40 2.42 3h90A1 GLN 143 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 3h90A1 GLN 143 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.88 3h90A1 GLN 143 HE22 -0.01 -0.04 0.02 -0.04 7.69 7.62 3h90A1 SER 144 H -0.07 0.68 -0.37 -0.55 8.46 8.16 3h90A1 SER 144 HA -0.03 -0.08 0.14 -0.75 4.49 3.77 3h90A1 SER 144 HB2 -0.05 0.08 0.04 -0.04 3.95 3.97 3h90A1 SER 144 HB3 -0.06 0.11 0.12 -0.04 3.93 4.06 3h90A1 GLN 145 H -0.02 0.20 0.07 -0.55 8.47 8.18 3h90A1 GLN 145 HA -0.02 0.16 0.51 -0.75 4.36 4.26 3h90A1 GLN 145 HB2 -0.02 -0.16 0.06 -0.04 2.15 2.00 3h90A1 GLN 145 HB3 -0.02 0.02 -0.17 -0.04 2.02 1.81 3h90A1 GLN 145 HG2 -0.02 0.12 0.07 -0.04 2.40 2.54 3h90A1 GLN 145 HG3 -0.02 -0.01 0.02 -0.04 2.39 2.34 3h90A1 GLN 145 HE21 -0.03 0.05 -0.06 -0.04 6.97 6.90 3h90A1 GLN 145 HE22 -0.02 -0.03 0.07 -0.04 7.69 7.68 3h90A1 ALA 146 H -0.02 0.07 -0.18 -0.55 8.40 7.73 3h90A1 ALA 146 HA -0.01 0.12 0.28 -0.75 4.34 3.97 3h90A1 ALA 146 HB3 -0.01 0.00 0.04 -0.04 1.41 1.41 3h90A1 VAL 147 H -0.02 0.12 -0.22 -0.55 8.24 7.57 3h90A1 VAL 147 HA 0.02 0.07 0.39 -0.75 4.13 3.86 3h90A1 VAL 147 HB -0.01 0.00 0.02 -0.04 2.12 2.09 3h90A1 VAL 147 HG13 -0.03 -0.02 -0.02 -0.04 0.97 0.86 3h90A1 VAL 147 HG23 -0.06 0.04 -0.17 -0.04 0.95 0.73 3h90A1 ARG 148 H -0.01 0.49 -0.28 -0.55 8.46 8.11 3h90A1 ARG 148 HA 0.01 0.04 0.38 -0.75 4.34 4.02 3h90A1 ARG 148 HB2 -0.01 0.14 0.04 -0.04 1.90 2.03 3h90A1 ARG 148 HB3 -0.01 0.09 0.16 -0.04 1.80 2.00 3h90A1 ARG 148 HG2 0.00 -0.04 -0.18 -0.04 1.67 1.40 3h90A1 ARG 148 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.58 3h90A1 ARG 148 HD2 0.00 -0.03 -0.05 -0.04 3.22 3.10 3h90A1 ARG 148 HD3 -0.00 0.05 -0.07 -0.04 3.22 3.16 3h90A1 ALA 149 H 0.00 0.47 -0.12 -0.55 8.40 8.21 3h90A1 ALA 149 HA 0.01 0.03 0.43 -0.75 4.34 4.05 3h90A1 ALA 149 HB3 -0.01 0.03 0.12 -0.04 1.41 1.51 3h90A1 ASP 150 H 0.02 0.41 -0.15 -0.55 8.40 8.13 3h90A1 ASP 150 HA 0.01 -0.01 0.34 -0.75 4.63 4.21 3h90A1 ASP 150 HB2 0.04 0.04 0.09 -0.04 2.71 2.84 3h90A1 ASP 150 HB3 0.09 0.08 0.05 -0.04 2.70 2.88 3h90A1 MET 151 H 0.08 0.47 -0.47 -0.55 8.47 8.00 3h90A1 MET 151 HA 0.25 -0.02 0.52 -0.75 4.52 4.52 3h90A1 MET 151 HB2 0.08 0.06 0.07 -0.04 2.15 2.31 3h90A1 MET 151 HB3 0.06 0.23 0.16 -0.04 2.03 2.44 3h90A1 MET 151 HG2 0.09 -0.06 -0.17 -0.04 2.63 2.45 3h90A1 MET 151 HG3 0.10 -0.07 0.01 -0.04 2.56 2.57 3h90A1 MET 151 HE3 0.04 -0.00 -0.04 -0.04 2.10 2.05 3h90A1 LEU 152 H 0.05 0.56 -0.05 -0.55 8.37 8.38 3h90A1 LEU 152 HA 0.05 -0.01 0.25 -0.75 4.35 3.89 3h90A1 LEU 152 HB2 0.02 0.07 0.11 -0.04 1.64 1.79 3h90A1 LEU 152 HB3 0.03 0.09 0.13 -0.04 1.64 1.85 3h90A1 LEU 152 HG 0.02 -0.03 -0.20 -0.04 1.64 1.39 3h90A1 LEU 152 HD13 0.00 -0.01 -0.02 -0.04 0.93 0.86 3h90A1 LEU 152 HD23 -0.02 -0.01 -0.18 -0.04 0.89 0.64 3h90A1 HIS 153 H 0.07 0.39 -0.27 -0.55 8.41 8.04 3h90A1 HIS 153 HA -0.04 0.02 0.41 -0.75 4.63 4.28 3h90A1 HIS 153 HB2 -0.11 -0.02 0.06 -0.04 3.26 3.15 3h90A1 HIS 153 HB3 -0.29 0.14 0.08 -0.04 3.20 3.09 3h90A1 HIS 153 HD2 -0.97 0.04 -0.11 -0.04 6.97 5.89 3h90A1 HIS 153 HE1 -0.04 -0.02 -0.05 -0.04 7.75 7.60 3h90A1 TYR 154 H -0.07 0.39 -0.10 -0.55 8.29 7.96 3h90A1 TYR 154 HA -0.21 -0.03 0.50 -0.75 4.56 4.07 3h90A1 TYR 154 HB2 0.03 0.12 0.18 -0.04 3.06 3.35 3h90A1 TYR 154 HB3 0.01 -0.04 0.08 -0.04 2.98 2.99 3h90A1 TYR 154 HD2 0.04 0.02 0.04 -0.04 7.15 7.21 3h90A1 TYR 154 HE2 0.10 -0.04 0.00 -0.04 6.85 6.87 3h90A1 GLN 155 H 0.08 0.73 -0.18 -0.55 8.47 8.55 3h90A1 GLN 155 HA 0.08 -0.00 0.51 -0.75 4.36 4.19 3h90A1 GLN 155 HB2 0.08 0.18 0.10 -0.04 2.15 2.47 3h90A1 GLN 155 HB3 0.11 -0.05 -0.03 -0.04 2.02 2.01 3h90A1 GLN 155 HG2 0.09 -0.03 -0.01 -0.04 2.40 2.41 3h90A1 GLN 155 HG3 0.10 0.00 -0.07 -0.04 2.39 2.38 3h90A1 GLN 155 HE21 0.08 -0.00 -0.06 -0.04 6.97 6.95 3h90A1 GLN 155 HE22 0.08 -0.01 -0.05 -0.04 7.69 7.68 3h90A1 SER 156 H -0.04 0.44 -0.23 -0.55 8.46 8.08 3h90A1 SER 156 HA 0.05 0.05 0.70 -0.75 4.49 4.54 3h90A1 SER 156 HB2 -0.07 0.17 0.20 -0.04 3.95 4.22 3h90A1 SER 156 HB3 0.01 -0.06 -0.04 -0.04 3.93 3.80 3h90A1 ASP 157 H -0.17 0.37 -0.05 -0.55 8.40 8.00 3h90A1 ASP 157 HA -0.01 0.02 0.45 -0.75 4.63 4.34 3h90A1 ASP 157 HB2 0.03 0.09 0.17 -0.04 2.71 2.96 3h90A1 ASP 157 HB3 0.06 -0.06 -0.00 -0.04 2.70 2.66 3h90A1 VAL 158 H 0.04 0.54 -0.21 -0.55 8.24 8.06 3h90A1 VAL 158 HA 0.05 0.00 0.51 -0.75 4.13 3.93 3h90A1 VAL 158 HB 0.06 0.09 0.12 -0.04 2.12 2.34 3h90A1 VAL 158 HG13 0.04 -0.01 -0.11 -0.04 0.97 0.84 3h90A1 VAL 158 HG23 0.05 -0.02 -0.09 -0.04 0.95 0.85 3h90A1 MET 159 H 0.05 0.24 -0.55 -0.55 8.47 7.66 3h90A1 MET 159 HA 0.06 0.03 0.60 -0.75 4.52 4.46 3h90A1 MET 159 HB2 0.07 0.15 0.23 -0.04 2.15 2.55 3h90A1 MET 159 HB3 0.08 -0.11 0.18 -0.04 2.03 2.14 3h90A1 MET 159 HG2 0.05 -0.10 0.05 -0.04 2.63 2.60 3h90A1 MET 159 HG3 0.03 -0.02 0.02 -0.04 2.56 2.55 3h90A1 MET 159 HE3 -0.03 -0.03 -0.02 -0.04 2.10 1.98 3h90A1 MET 160 H 0.06 0.65 -0.12 -0.55 8.47 8.51 3h90A1 MET 160 HA 0.06 0.05 0.71 -0.75 4.52 4.59 3h90A1 MET 160 HB2 0.05 0.37 -0.02 -0.04 2.15 2.51 3h90A1 MET 160 HB3 0.04 -0.04 0.09 -0.04 2.03 2.09 3h90A1 MET 160 HG2 0.04 0.05 0.02 -0.04 2.63 2.69 3h90A1 MET 160 HG3 0.04 -0.15 -0.01 -0.04 2.56 2.41 3h90A1 MET 160 HE3 0.05 -0.05 0.01 -0.04 2.10 2.07 3h90A1 ASN 161 H 0.05 0.17 0.06 -0.55 8.53 8.26 3h90A1 ASN 161 HA 0.03 0.29 0.97 -0.75 4.76 5.31 3h90A1 ASN 161 HB2 0.04 0.04 0.12 -0.04 2.88 3.04 3h90A1 ASN 161 HB3 -0.04 -0.05 0.14 -0.04 2.79 2.80 3h90A1 ASN 161 HD21 0.26 0.03 -0.06 -0.04 7.03 7.22 3h90A1 ASN 161 HD22 -0.06 -0.06 -0.01 -0.04 7.74 7.57 3h90A1 GLY 162 H 0.02 0.34 -0.20 -0.55 8.43 8.04 3h90A1 GLY 162 HA2 -0.01 0.16 0.66 -0.51 4.01 4.31 3h90A1 GLY 162 HA3 0.00 0.04 0.35 -0.51 4.01 3.89 3h90A1 ALA 163 H -0.03 -0.07 -0.52 -0.55 8.40 7.24 3h90A1 ALA 163 HA -0.03 0.19 0.57 -0.75 4.34 4.32 3h90A1 ALA 163 HB3 0.02 0.02 0.07 -0.04 1.41 1.48 3h90A1 ILE 164 H -0.08 0.12 -0.24 -0.55 8.25 7.50 3h90A1 ILE 164 HA -0.23 0.09 0.74 -0.75 4.18 4.02 3h90A1 ILE 164 HB -0.13 0.08 -0.03 -0.04 1.89 1.76 3h90A1 ILE 164 HG12 -0.06 0.11 0.11 -0.04 1.49 1.62 3h90A1 ILE 164 HG13 -0.07 -0.09 0.06 -0.04 1.21 1.07 3h90A1 ILE 164 HG23 -0.11 0.00 0.07 -0.04 0.93 0.85 3h90A1 ILE 164 HD13 -0.07 0.03 -0.08 -0.04 0.88 0.72 3h90A1 LEU 165 H -0.20 0.18 0.09 -0.55 8.37 7.90 3h90A1 LEU 165 HA -0.11 -0.04 0.35 -0.75 4.35 3.81 3h90A1 LEU 165 HB2 -0.19 0.45 0.12 -0.04 1.64 1.98 3h90A1 LEU 165 HB3 -0.14 -0.28 0.07 -0.04 1.64 1.25 3h90A1 LEU 165 HG -0.19 -0.00 0.13 -0.04 1.64 1.54 3h90A1 LEU 165 HD13 -0.18 0.04 0.02 -0.04 0.93 0.77 3h90A1 LEU 165 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.76 3h90A1 LEU 166 H -0.09 -0.01 0.24 -0.55 8.37 7.97 3h90A1 LEU 166 HA -0.10 0.24 0.87 -0.75 4.35 4.61 3h90A1 LEU 166 HB2 -0.06 0.03 0.09 -0.04 1.64 1.66 3h90A1 LEU 166 HB3 -0.06 0.12 -0.01 -0.04 1.64 1.64 3h90A1 LEU 166 HG -0.05 -0.12 0.07 -0.04 1.64 1.50 3h90A1 LEU 166 HD13 -0.04 0.01 -0.19 -0.04 0.93 0.68 3h90A1 LEU 166 HD23 -0.03 0.02 -0.00 -0.04 0.89 0.83 3h90A1 ALA 167 H -0.08 -0.06 0.18 -0.55 8.40 7.89 3h90A1 ALA 167 HA -0.07 0.21 0.69 -0.75 4.34 4.43 3h90A1 ALA 167 HB3 -0.04 0.00 0.09 -0.04 1.41 1.43 3h90A1 LEU 168 H -0.11 0.01 0.07 -0.55 8.37 7.80 3h90A1 LEU 168 HA -0.28 0.12 0.56 -0.75 4.35 3.99 3h90A1 LEU 168 HB2 -0.14 -0.11 0.08 -0.04 1.64 1.42 3h90A1 LEU 168 HB3 -0.23 0.15 -0.08 -0.04 1.64 1.44 3h90A1 LEU 168 HG -0.06 0.02 0.02 -0.04 1.64 1.58 3h90A1 LEU 168 HD13 -0.03 0.02 0.02 -0.04 0.93 0.89 3h90A1 LEU 168 HD23 -0.02 -0.01 -0.01 -0.04 0.89 0.80 3h90A1 GLY 169 H -0.17 -0.28 -0.58 -0.55 8.43 6.85 3h90A1 GLY 169 HA2 -0.17 0.29 -0.29 -0.51 4.01 3.34 3h90A1 GLY 169 HA3 -0.22 0.03 -0.08 -0.51 4.01 3.23 3h90A1 LEU 170 H -0.24 0.05 0.03 -0.55 8.37 7.66 3h90A1 LEU 170 HA -0.25 0.04 0.50 -0.75 4.35 3.89 3h90A1 LEU 170 HB2 -0.32 -0.03 0.25 -0.04 1.64 1.51 3h90A1 LEU 170 HB3 -0.30 -0.03 0.29 -0.04 1.64 1.56 3h90A1 LEU 170 HG -0.15 0.02 0.13 -0.04 1.64 1.60 3h90A1 LEU 170 HD13 -0.12 -0.02 0.05 -0.04 0.93 0.81 3h90A1 LEU 170 HD23 -0.11 -0.00 0.15 -0.04 0.89 0.88 3h90A1 SER 171 H -0.45 0.20 0.16 -0.55 8.46 7.82 3h90A1 SER 171 HA -0.58 0.12 0.30 -0.75 4.49 3.58 3h90A1 SER 171 HB2 -0.52 0.02 -0.13 -0.04 3.95 3.28 3h90A1 SER 171 HB3 -0.45 0.01 0.03 -0.04 3.93 3.48 3h90A1 TRP 172 H -0.10 0.15 0.09 -0.55 7.97 7.55 3h90A1 TRP 172 HA -0.01 -0.01 0.45 -0.75 4.62 4.29 3h90A1 TRP 172 HB2 0.06 0.00 0.14 -0.04 3.23 3.39 3h90A1 TRP 172 HB3 0.07 0.05 0.02 -0.04 3.23 3.32 3h90A1 TRP 172 HD1 0.04 -0.01 0.03 -0.04 7.22 7.24 3h90A1 TRP 172 HE1 0.01 0.00 -0.00 -0.04 10.20 10.18 3h90A1 TRP 172 HE3 0.04 -0.01 0.07 -0.04 7.59 7.65 3h90A1 TRP 172 HZ2 0.00 0.00 -0.00 -0.04 7.44 7.40 3h90A1 TRP 172 HZ3 0.02 -0.00 0.02 -0.04 7.13 7.13 3h90A1 TRP 172 HH2 0.00 -0.02 0.01 -0.04 7.19 7.14 3h90A1 TYR 173 H 0.34 0.06 0.20 -0.55 8.29 8.33 3h90A1 TYR 173 HA 0.11 0.00 0.07 -0.75 4.56 3.99 3h90A1 TYR 173 HB2 0.10 -0.02 0.17 -0.04 3.06 3.27 3h90A1 TYR 173 HB3 0.09 0.03 -0.02 -0.04 2.98 3.04 3h90A1 TYR 173 HD2 0.06 -0.04 0.07 -0.04 7.15 7.20 3h90A1 TYR 173 HE2 -0.00 0.01 0.04 -0.04 6.85 6.86 3h90A1 GLY 174 H 0.28 0.09 0.01 -0.55 8.43 8.26 3h90A1 GLY 174 HA2 0.21 0.00 0.42 -0.51 4.01 4.13 3h90A1 GLY 174 HA3 0.21 0.21 0.69 -0.51 4.01 4.61 3h90A1 TRP 175 H 0.27 0.38 -0.21 -0.55 7.97 7.87 3h90A1 TRP 175 HA -0.05 0.13 0.76 -0.75 4.62 4.70 3h90A1 TRP 175 HB2 0.01 0.01 -0.05 -0.04 3.23 3.16 3h90A1 TRP 175 HB3 0.04 0.05 0.08 -0.04 3.23 3.36 3h90A1 TRP 175 HD1 -0.15 0.01 -0.04 -0.04 7.22 7.01 3h90A1 TRP 175 HE1 -0.06 -0.02 -0.03 -0.04 10.20 10.05 3h90A1 TRP 175 HE3 0.08 0.01 0.01 -0.04 7.59 7.65 3h90A1 TRP 175 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.38 3h90A1 TRP 175 HZ3 0.09 -0.02 0.01 -0.04 7.13 7.17 3h90A1 TRP 175 HH2 0.04 -0.02 0.00 -0.04 7.19 7.17 3h90A1 HIS 176 H 0.03 0.14 -0.09 -0.55 8.41 7.95 3h90A1 HIS 176 HA -0.25 0.05 0.17 -0.75 4.63 3.85 3h90A1 HIS 176 HB2 -0.06 -0.01 0.02 -0.04 3.26 3.17 3h90A1 HIS 176 HB3 0.02 -0.03 0.04 -0.04 3.20 3.18 3h90A1 HIS 176 HD2 0.00 -0.09 -0.31 -0.04 6.97 6.52 3h90A1 HIS 176 HE1 0.08 0.02 -0.01 -0.04 7.75 7.80 3h90A1 ARG 177 H -0.15 0.20 0.16 -0.55 8.46 8.12 3h90A1 ARG 177 HA -0.13 0.07 0.63 -0.75 4.34 4.15 3h90A1 ARG 177 HB2 -0.47 0.12 -0.39 -0.04 1.90 1.12 3h90A1 ARG 177 HB3 -0.31 -0.09 -0.16 -0.04 1.80 1.20 3h90A1 ARG 177 HG2 -0.20 -0.01 0.04 -0.04 1.67 1.45 3h90A1 ARG 177 HG3 -0.22 -0.05 0.12 -0.04 1.67 1.47 3h90A1 ARG 177 HD2 -0.48 0.07 -0.05 -0.04 3.22 2.72 3h90A1 ARG 177 HD3 -0.28 0.10 0.04 -0.04 3.22 3.04 3h90A1 ALA 178 H -0.05 0.19 0.16 -0.55 8.40 8.16 3h90A1 ALA 178 HA -0.09 0.21 0.53 -0.75 4.34 4.24 3h90A1 ALA 178 HB3 0.01 0.00 0.11 -0.04 1.41 1.49 3h90A1 ASP 179 H -0.00 0.20 0.22 -0.55 8.40 8.27 3h90A1 ASP 179 HA -0.03 0.14 0.65 -0.75 4.63 4.64 3h90A1 ASP 179 HB2 0.15 0.05 0.12 -0.04 2.71 3.00 3h90A1 ASP 179 HB3 0.10 0.00 0.14 -0.04 2.70 2.90 3h90A1 ALA 180 H 0.11 0.08 -0.13 -0.55 8.40 7.92 3h90A1 ALA 180 HA 0.06 0.09 0.26 -0.75 4.34 3.99 3h90A1 ALA 180 HB3 0.08 0.08 0.06 -0.04 1.41 1.58 3h90A1 LEU 181 H 0.10 0.13 -0.28 -0.55 8.37 7.77 3h90A1 LEU 181 HA 0.11 0.11 0.42 -0.75 4.35 4.23 3h90A1 LEU 181 HB2 0.10 -0.01 0.10 -0.04 1.64 1.79 3h90A1 LEU 181 HB3 0.29 0.03 0.05 -0.04 1.64 1.97 3h90A1 LEU 181 HG 0.10 0.00 0.08 -0.04 1.64 1.77 3h90A1 LEU 181 HD13 0.10 0.02 0.02 -0.04 0.93 1.02 3h90A1 LEU 181 HD23 0.12 -0.00 -0.06 -0.04 0.89 0.91 3h90A1 PHE 182 H 0.35 0.26 -0.03 -0.55 8.34 8.37 3h90A1 PHE 182 HA 0.03 0.10 0.68 -0.75 4.62 4.67 3h90A1 PHE 182 HB2 0.02 0.04 0.23 -0.04 3.15 3.40 3h90A1 PHE 182 HB3 0.02 0.01 0.00 -0.04 3.06 3.05 3h90A1 PHE 182 HD2 0.00 -0.08 -0.07 -0.04 7.28 7.10 3h90A1 PHE 182 HE2 -0.01 0.02 -0.01 -0.04 7.38 7.34 3h90A1 PHE 182 HZ -0.01 0.02 0.01 -0.04 7.32 7.29 3h90A1 ALA 183 H 0.19 0.67 0.11 -0.55 8.40 8.82 3h90A1 ALA 183 HA 0.13 0.04 0.37 -0.75 4.34 4.13 3h90A1 ALA 183 HB3 0.11 -0.00 -0.03 -0.04 1.41 1.45 3h90A1 LEU 184 H 0.09 0.40 -0.37 -0.55 8.37 7.94 3h90A1 LEU 184 HA 0.12 0.08 0.78 -0.75 4.35 4.58 3h90A1 LEU 184 HB2 -0.02 -0.04 0.06 -0.04 1.64 1.60 3h90A1 LEU 184 HB3 0.07 0.14 0.14 -0.04 1.64 1.96 3h90A1 LEU 184 HG 0.30 -0.07 0.01 -0.04 1.64 1.83 3h90A1 LEU 184 HD13 -0.12 -0.01 -0.16 -0.04 0.93 0.60 3h90A1 LEU 184 HD23 0.15 -0.00 -0.15 -0.04 0.89 0.85 3h90A1 GLY 185 H 0.08 0.32 -0.17 -0.55 8.43 8.11 3h90A1 GLY 185 HA2 0.06 -0.00 0.41 -0.51 4.01 3.97 3h90A1 GLY 185 HA3 -0.01 0.12 0.41 -0.51 4.01 4.01 3h90A1 ILE 186 H 0.06 0.65 0.03 -0.55 8.25 8.43 3h90A1 ILE 186 HA 0.10 0.01 0.47 -0.75 4.18 4.00 3h90A1 ILE 186 HB 0.11 0.06 0.06 -0.04 1.89 2.08 3h90A1 ILE 186 HG12 0.03 -0.02 0.05 -0.04 1.49 1.51 3h90A1 ILE 186 HG13 0.02 0.07 0.10 -0.04 1.21 1.36 3h90A1 ILE 186 HG23 0.12 0.00 -0.04 -0.04 0.93 0.97 3h90A1 ILE 186 HD13 0.12 0.00 -0.07 -0.04 0.88 0.89 3h90A1 GLY 187 H 0.15 0.29 -0.48 -0.55 8.43 7.85 3h90A1 GLY 187 HA2 0.14 -0.03 0.34 -0.51 4.01 3.96 3h90A1 GLY 187 HA3 0.23 0.11 0.25 -0.51 4.01 4.09 3h90A1 ILE 188 H 0.11 0.44 -0.18 -0.55 8.25 8.07 3h90A1 ILE 188 HA -0.18 0.03 0.47 -0.75 4.18 3.75 3h90A1 ILE 188 HB 0.01 0.06 0.08 -0.04 1.89 2.00 3h90A1 ILE 188 HG12 -0.23 -0.06 0.03 -0.04 1.49 1.19 3h90A1 ILE 188 HG13 0.12 0.21 0.16 -0.04 1.21 1.66 3h90A1 ILE 188 HG23 -0.15 -0.02 0.01 -0.04 0.93 0.73 3h90A1 ILE 188 HD13 0.10 -0.02 -0.01 -0.04 0.88 0.91 3h90A1 TYR 189 H 0.17 0.45 -0.05 -0.55 8.29 8.31 3h90A1 TYR 189 HA 0.02 0.03 0.46 -0.75 4.56 4.31 3h90A1 TYR 189 HB2 -0.02 0.01 0.11 -0.04 3.06 3.12 3h90A1 TYR 189 HB3 0.01 0.10 0.22 -0.04 2.98 3.27 3h90A1 TYR 189 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 3h90A1 TYR 189 HE2 0.03 0.01 -0.06 -0.04 6.85 6.80 3h90A1 ILE 190 H 0.16 0.77 0.05 -0.55 8.25 8.69 3h90A1 ILE 190 HA -0.17 0.02 0.44 -0.75 4.18 3.71 3h90A1 ILE 190 HB 0.09 0.10 0.03 -0.04 1.89 2.07 3h90A1 ILE 190 HG12 0.32 0.02 0.05 -0.04 1.49 1.84 3h90A1 ILE 190 HG13 0.14 0.01 -0.01 -0.04 1.21 1.31 3h90A1 ILE 190 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 3h90A1 ILE 190 HD13 0.12 0.01 -0.09 -0.04 0.88 0.88 3h90A1 LEU 191 H 0.03 0.49 -0.25 -0.55 8.37 8.09 3h90A1 LEU 191 HA 0.00 0.00 0.50 -0.75 4.35 4.10 3h90A1 LEU 191 HB2 0.01 0.01 0.02 -0.04 1.64 1.64 3h90A1 LEU 191 HB3 -0.03 0.12 0.18 -0.04 1.64 1.87 3h90A1 LEU 191 HG -0.02 -0.04 -0.32 -0.04 1.64 1.22 3h90A1 LEU 191 HD13 0.00 -0.03 0.08 -0.04 0.93 0.94 3h90A1 LEU 191 HD23 -0.08 -0.00 -0.01 -0.04 0.89 0.75 3h90A1 TYR 192 H 0.07 0.56 -0.13 -0.55 8.29 8.23 3h90A1 TYR 192 HA -0.08 -0.01 0.47 -0.75 4.56 4.18 3h90A1 TYR 192 HB2 -0.08 0.02 0.16 -0.04 3.06 3.12 3h90A1 TYR 192 HB3 -0.13 0.18 0.24 -0.04 2.98 3.23 3h90A1 TYR 192 HD2 -0.13 0.04 -0.06 -0.04 7.15 6.96 3h90A1 TYR 192 HE2 -0.05 -0.00 -0.03 -0.04 6.85 6.72 3h90A1 SER 193 H -0.13 0.62 -0.12 -0.55 8.46 8.29 3h90A1 SER 193 HA -0.22 0.00 0.38 -0.75 4.49 3.90 3h90A1 SER 193 HB2 -0.54 0.21 0.12 -0.04 3.95 3.70 3h90A1 SER 193 HB3 -0.19 0.02 0.04 -0.04 3.93 3.76 3h90A1 ALA 194 H -0.09 0.75 -0.11 -0.55 8.40 8.40 3h90A1 ALA 194 HA -0.05 -0.02 0.56 -0.75 4.34 4.08 3h90A1 ALA 194 HB3 -0.01 0.03 0.05 -0.04 1.41 1.44 3h90A1 LEU 195 H -0.12 0.60 -0.16 -0.55 8.37 8.15 3h90A1 LEU 195 HA -0.05 -0.00 0.46 -0.75 4.35 4.01 3h90A1 LEU 195 HB2 -0.12 0.34 0.26 -0.04 1.64 2.08 3h90A1 LEU 195 HB3 -0.18 -0.01 0.02 -0.04 1.64 1.43 3h90A1 LEU 195 HG -0.03 -0.02 0.06 -0.04 1.64 1.60 3h90A1 LEU 195 HD13 -0.03 -0.00 -0.05 -0.04 0.93 0.81 3h90A1 LEU 195 HD23 -0.04 -0.02 0.02 -0.04 0.89 0.80 3h90A1 ARG 196 H -0.31 0.61 -0.08 -0.55 8.46 8.12 3h90A1 ARG 196 HA -0.13 0.02 0.50 -0.75 4.34 3.97 3h90A1 ARG 196 HB2 -0.59 0.06 0.12 -0.04 1.90 1.44 3h90A1 ARG 196 HB3 -0.27 0.10 0.13 -0.04 1.80 1.71 3h90A1 ARG 196 HG2 -0.10 0.01 -0.05 -0.04 1.67 1.49 3h90A1 ARG 196 HG3 -0.05 -0.05 -0.06 -0.04 1.67 1.46 3h90A1 ARG 196 HD2 -0.24 -0.01 0.02 -0.04 3.22 2.95 3h90A1 ARG 196 HD3 -0.12 0.01 -0.01 -0.04 3.22 3.06 3h90A1 MET 197 H -0.10 0.47 -0.18 -0.55 8.47 8.12 3h90A1 MET 197 HA -0.02 0.01 0.39 -0.75 4.52 4.15 3h90A1 MET 197 HB2 -0.04 0.08 0.15 -0.04 2.15 2.30 3h90A1 MET 197 HB3 -0.04 0.10 0.27 -0.04 2.03 2.32 3h90A1 MET 197 HG2 -0.01 -0.04 0.00 -0.04 2.63 2.53 3h90A1 MET 197 HG3 -0.02 -0.04 -0.29 -0.04 2.56 2.17 3h90A1 MET 197 HE3 -0.02 -0.00 0.04 -0.04 2.10 2.08 3h90A1 GLY 198 H -0.02 0.71 -0.13 -0.55 8.43 8.44 3h90A1 GLY 198 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.84 3h90A1 GLY 198 HA3 0.00 0.11 0.30 -0.51 4.01 3.92 3h90A1 TYR 199 H 0.10 0.56 -0.14 -0.55 8.29 8.25 3h90A1 TYR 199 HA -0.04 -0.04 0.39 -0.75 4.56 4.12 3h90A1 TYR 199 HB2 -0.06 0.01 0.15 -0.04 3.06 3.13 3h90A1 TYR 199 HB3 -0.08 0.15 0.21 -0.04 2.98 3.22 3h90A1 TYR 199 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.03 3h90A1 TYR 199 HE2 -0.02 -0.01 -0.03 -0.04 6.85 6.75 3h90A1 GLU 200 H 0.05 0.51 -0.28 -0.55 8.60 8.34 3h90A1 GLU 200 HA -0.17 0.05 0.59 -0.75 4.29 4.00 3h90A1 GLU 200 HB2 -0.01 0.18 0.15 -0.04 2.09 2.37 3h90A1 GLU 200 HB3 -0.03 -0.05 0.02 -0.04 1.99 1.89 3h90A1 GLU 200 HG2 0.06 -0.04 0.03 -0.04 2.34 2.35 3h90A1 GLU 200 HG3 0.12 0.11 0.03 -0.04 2.34 2.55 3h90A1 ALA 201 H -0.06 0.41 -0.11 -0.55 8.40 8.10 3h90A1 ALA 201 HA -0.06 -0.02 0.58 -0.75 4.34 4.09 3h90A1 ALA 201 HB3 -0.04 0.07 0.23 -0.04 1.41 1.63 3h90A1 VAL 202 H -0.10 0.61 0.07 -0.55 8.24 8.27 3h90A1 VAL 202 HA -0.07 0.00 0.37 -0.75 4.13 3.67 3h90A1 VAL 202 HB -0.06 -0.04 0.10 -0.04 2.12 2.08 3h90A1 VAL 202 HG13 -0.05 0.05 0.03 -0.04 0.97 0.96 3h90A1 VAL 202 HG23 -0.16 0.03 -0.12 -0.04 0.95 0.66 3h90A1 GLN 203 H -0.25 0.28 -0.60 -0.55 8.47 7.35 3h90A1 GLN 203 HA -0.20 -0.02 0.40 -0.75 4.36 3.79 3h90A1 GLN 203 HB2 -0.63 0.39 0.27 -0.04 2.15 2.13 3h90A1 GLN 203 HB3 -0.24 0.09 0.13 -0.04 2.02 1.96 3h90A1 GLN 203 HG2 -0.27 -0.04 0.04 -0.04 2.40 2.09 3h90A1 GLN 203 HG3 -0.14 -0.01 0.09 -0.04 2.39 2.28 3h90A1 GLN 203 HE21 -0.18 -0.06 -0.01 -0.04 6.97 6.68 3h90A1 GLN 203 HE22 -0.90 0.14 0.03 -0.04 7.69 6.91 3h90A1 SER 204 H -0.10 0.33 -0.29 -0.55 8.46 7.85 3h90A1 SER 204 HA -0.06 0.11 0.82 -0.75 4.49 4.61 3h90A1 SER 204 HB2 -0.04 -0.15 0.03 -0.04 3.95 3.75 3h90A1 SER 204 HB3 -0.03 -0.01 0.19 -0.04 3.93 4.03 3h90A1 LEU 205 H -0.08 0.16 -0.15 -0.55 8.37 7.75 3h90A1 LEU 205 HA -0.05 -0.03 0.63 -0.75 4.35 4.15 3h90A1 LEU 205 HB2 -0.06 0.03 0.22 -0.04 1.64 1.79 3h90A1 LEU 205 HB3 -0.05 -0.07 0.01 -0.04 1.64 1.49 3h90A1 LEU 205 HG -0.04 0.17 -0.05 -0.04 1.64 1.68 3h90A1 LEU 205 HD13 -0.04 -0.04 -0.17 -0.04 0.93 0.65 3h90A1 LEU 205 HD23 -0.03 -0.02 -0.03 -0.04 0.89 0.77 3h90A1 LEU 206 H -0.08 0.75 0.16 -0.55 8.37 8.66 3h90A1 LEU 206 HA -0.06 -0.02 0.59 -0.75 4.35 4.11 3h90A1 LEU 206 HB2 -0.08 0.09 0.09 -0.04 1.64 1.70 3h90A1 LEU 206 HB3 -0.06 -0.03 -0.08 -0.04 1.64 1.43 3h90A1 LEU 206 HG -0.05 -0.04 0.02 -0.04 1.64 1.52 3h90A1 LEU 206 HD13 -0.05 0.01 0.02 -0.04 0.93 0.87 3h90A1 LEU 206 HD23 -0.08 0.00 -0.06 -0.04 0.89 0.71 3h90A1 ASP 207 H -0.07 0.05 -0.00 -0.55 8.40 7.83 3h90A1 ASP 207 HA -0.06 0.29 0.58 -0.75 4.63 4.69 3h90A1 ASP 207 HB2 -0.08 -0.09 0.16 -0.04 2.71 2.66 3h90A1 ASP 207 HB3 -0.08 0.01 0.08 -0.04 2.70 2.67 3h90A1 ARG 208 H -0.05 0.61 0.14 -0.55 8.46 8.61 3h90A1 ARG 208 HA -0.04 -0.06 0.50 -0.75 4.34 3.98 3h90A1 ARG 208 HB2 -0.06 -0.06 0.13 -0.04 1.90 1.87 3h90A1 ARG 208 HB3 -0.06 0.15 0.20 -0.04 1.80 2.05 3h90A1 ARG 208 HG2 -0.03 0.32 -0.23 -0.04 1.67 1.69 3h90A1 ARG 208 HG3 -0.03 -0.16 0.07 -0.04 1.67 1.51 3h90A1 ARG 208 HD2 -0.06 0.04 -0.02 -0.04 3.22 3.14 3h90A1 ARG 208 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.09 3h90A1 ALA 209 H -0.03 -0.00 0.19 -0.55 8.40 8.02 3h90A1 ALA 209 HA -0.03 0.29 0.30 -0.75 4.34 4.15 3h90A1 ALA 209 HB3 -0.02 -0.03 0.13 -0.04 1.41 1.45 3h90A1 LEU 210 H -0.04 0.02 -0.02 -0.55 8.37 7.78 3h90A1 LEU 210 HA -0.04 0.15 0.44 -0.75 4.35 4.15 3h90A1 LEU 210 HB2 -0.08 -0.06 -0.03 -0.04 1.64 1.43 3h90A1 LEU 210 HB3 -0.08 0.02 0.01 -0.04 1.64 1.55 3h90A1 LEU 210 HG -0.09 -0.09 -0.06 -0.04 1.64 1.36 3h90A1 LEU 210 HD13 -0.29 0.01 -0.09 -0.04 0.93 0.52 3h90A1 LEU 210 HD23 -0.09 0.03 -0.10 -0.04 0.89 0.68 3h90A1 PRO 211 HA 0.01 0.11 0.51 -0.51 4.44 4.55 3h90A1 PRO 211 HB2 0.02 -0.16 0.07 -0.04 2.28 2.17 3h90A1 PRO 211 HB3 0.02 0.07 0.12 -0.04 2.02 2.19 3h90A1 PRO 211 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 3h90A1 PRO 211 HG3 0.00 0.12 0.10 -0.04 2.03 2.21 3h90A1 PRO 211 HD2 -0.01 0.05 0.19 -0.04 3.68 3.87 3h90A1 PRO 211 HD3 -0.02 0.22 0.20 -0.04 3.65 4.01 3h90A1 ASP 212 H 0.01 0.19 0.17 -0.55 8.40 8.22 3h90A1 ASP 212 HA 0.01 0.10 0.27 -0.75 4.63 4.26 3h90A1 ASP 212 HB2 0.02 -0.02 0.14 -0.04 2.71 2.81 3h90A1 ASP 212 HB3 0.02 0.04 -0.06 -0.04 2.70 2.66 3h90A1 GLU 213 H 0.03 0.07 -0.31 -0.55 8.60 7.84 3h90A1 GLU 213 HA 0.04 0.08 0.49 -0.75 4.29 4.14 3h90A1 GLU 213 HB2 0.03 0.03 0.07 -0.04 2.09 2.18 3h90A1 GLU 213 HB3 0.04 -0.04 0.06 -0.04 1.99 2.01 3h90A1 GLU 213 HG2 0.05 0.04 -0.03 -0.04 2.34 2.35 3h90A1 GLU 213 HG3 0.08 0.04 -0.30 -0.04 2.34 2.13 3h90A1 GLU 214 H 0.06 0.26 -0.06 -0.55 8.60 8.30 3h90A1 GLU 214 HA 0.29 0.05 0.31 -0.75 4.29 4.19 3h90A1 GLU 214 HB2 -0.02 0.08 0.06 -0.04 2.09 2.17 3h90A1 GLU 214 HB3 -0.16 0.02 -0.01 -0.04 1.99 1.80 3h90A1 GLU 214 HG2 0.33 0.03 0.03 -0.04 2.34 2.68 3h90A1 GLU 214 HG3 0.09 -0.07 0.08 -0.04 2.34 2.40 3h90A1 ARG 215 H 0.02 0.37 -0.43 -0.55 8.46 7.86 3h90A1 ARG 215 HA -0.03 0.03 0.29 -0.75 4.34 3.89 3h90A1 ARG 215 HB2 -0.01 0.05 -0.15 -0.04 1.90 1.75 3h90A1 ARG 215 HB3 0.01 0.09 -0.03 -0.04 1.80 1.83 3h90A1 ARG 215 HG2 -0.00 -0.02 -0.03 -0.04 1.67 1.57 3h90A1 ARG 215 HG3 -0.03 -0.04 -0.03 -0.04 1.67 1.53 3h90A1 ARG 215 HD2 -0.00 -0.01 -0.04 -0.04 3.22 3.13 3h90A1 ARG 215 HD3 -0.01 0.02 -0.01 -0.04 3.22 3.18 3h90A1 GLN 216 H 0.05 0.50 -0.20 -0.55 8.47 8.26 3h90A1 GLN 216 HA 0.04 0.01 0.49 -0.75 4.36 4.15 3h90A1 GLN 216 HB2 0.03 0.05 0.13 -0.04 2.15 2.32 3h90A1 GLN 216 HB3 0.05 0.11 0.18 -0.04 2.02 2.32 3h90A1 GLN 216 HG2 0.03 -0.01 -0.02 -0.04 2.40 2.36 3h90A1 GLN 216 HG3 0.04 -0.03 -0.16 -0.04 2.39 2.20 3h90A1 GLN 216 HE21 0.03 0.02 -0.01 -0.04 6.97 6.97 3h90A1 GLN 216 HE22 0.04 -0.04 -0.01 -0.04 7.69 7.63 3h90A1 GLU 217 H 0.11 0.52 -0.05 -0.55 8.60 8.64 3h90A1 GLU 217 HA 0.08 -0.00 0.42 -0.75 4.29 4.03 3h90A1 GLU 217 HB2 0.35 0.15 0.13 -0.04 2.09 2.68 3h90A1 GLU 217 HB3 0.11 -0.00 -0.02 -0.04 1.99 2.03 3h90A1 GLU 217 HG2 0.04 -0.05 0.03 -0.04 2.34 2.33 3h90A1 GLU 217 HG3 0.10 0.16 0.03 -0.04 2.34 2.58 3h90A1 ILE 218 H 0.17 0.46 -0.22 -0.55 8.25 8.11 3h90A1 ILE 218 HA 0.15 0.01 0.43 -0.75 4.18 4.01 3h90A1 ILE 218 HB 0.02 0.17 0.10 -0.04 1.89 2.13 3h90A1 ILE 218 HG12 0.03 -0.03 -0.01 -0.04 1.49 1.44 3h90A1 ILE 218 HG13 0.15 0.03 0.04 -0.04 1.21 1.39 3h90A1 ILE 218 HG23 0.01 -0.02 -0.17 -0.04 0.93 0.72 3h90A1 ILE 218 HD13 -0.27 -0.01 -0.10 -0.04 0.88 0.46 3h90A1 ILE 219 H 0.05 0.44 -0.13 -0.55 8.25 8.06 3h90A1 ILE 219 HA 0.04 -0.02 0.34 -0.75 4.18 3.79 3h90A1 ILE 219 HB 0.04 0.12 0.20 -0.04 1.89 2.21 3h90A1 ILE 219 HG12 0.03 -0.04 0.02 -0.04 1.49 1.46 3h90A1 ILE 219 HG13 0.03 0.09 0.09 -0.04 1.21 1.37 3h90A1 ILE 219 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 3h90A1 ILE 219 HD13 0.02 -0.03 -0.05 -0.04 0.88 0.78 3h90A1 ASP 220 H 0.06 0.73 -0.10 -0.55 8.40 8.55 3h90A1 ASP 220 HA 0.06 -0.01 0.44 -0.75 4.63 4.37 3h90A1 ASP 220 HB2 0.06 0.11 0.16 -0.04 2.71 3.00 3h90A1 ASP 220 HB3 0.05 -0.04 -0.03 -0.04 2.70 2.64 3h90A1 ILE 221 H 0.10 0.77 -0.01 -0.55 8.25 8.56 3h90A1 ILE 221 HA 0.17 -0.03 0.29 -0.75 4.18 3.86 3h90A1 ILE 221 HB 0.10 0.12 0.16 -0.04 1.89 2.23 3h90A1 ILE 221 HG12 0.11 -0.07 -0.02 -0.04 1.49 1.48 3h90A1 ILE 221 HG13 0.09 0.10 0.07 -0.04 1.21 1.43 3h90A1 ILE 221 HG23 0.11 -0.03 -0.15 -0.04 0.93 0.81 3h90A1 ILE 221 HD13 0.09 -0.04 -0.18 -0.04 0.88 0.71 3h90A1 VAL 222 H 0.09 0.40 -0.49 -0.55 8.24 7.68 3h90A1 VAL 222 HA 0.08 -0.00 0.27 -0.75 4.13 3.72 3h90A1 VAL 222 HB 0.05 0.09 0.10 -0.04 2.12 2.32 3h90A1 VAL 222 HG13 0.03 -0.03 -0.22 -0.04 0.97 0.70 3h90A1 VAL 222 HG23 -0.00 0.02 -0.07 -0.04 0.95 0.86 3h90A1 THR 223 H 0.08 0.59 0.07 -0.55 8.28 8.47 3h90A1 THR 223 HA 0.08 0.01 0.17 -0.75 4.39 3.91 3h90A1 THR 223 HB 0.05 -0.02 0.03 -0.04 4.32 4.35 3h90A1 THR 223 HG23 0.05 0.02 0.06 -0.04 1.22 1.31 3h90A1 SER 224 H 0.11 0.45 -0.22 -0.55 8.46 8.25 3h90A1 SER 224 HA 0.04 -0.01 0.44 -0.75 4.49 4.20 3h90A1 SER 224 HB2 0.01 -0.12 -0.00 -0.04 3.95 3.80 3h90A1 SER 224 HB3 0.07 0.06 0.06 -0.04 3.93 4.07 3h90A1 TRP 225 H 0.31 0.33 -0.42 -0.55 7.97 7.65 3h90A1 TRP 225 HA 0.00 -0.02 0.24 -0.75 4.62 4.08 3h90A1 TRP 225 HB2 0.00 0.22 0.20 -0.04 3.23 3.61 3h90A1 TRP 225 HB3 0.00 -0.13 0.04 -0.04 3.23 3.11 3h90A1 TRP 225 HD1 -0.01 -0.27 -0.03 -0.04 7.22 6.87 3h90A1 TRP 225 HE1 -0.01 -0.07 0.04 -0.04 10.20 10.11 3h90A1 TRP 225 HE3 0.00 0.28 0.06 -0.04 7.59 7.89 3h90A1 TRP 225 HZ2 -0.01 -0.05 -0.03 -0.04 7.44 7.30 3h90A1 TRP 225 HZ3 -0.01 -0.02 -0.01 -0.04 7.13 7.06 3h90A1 TRP 225 HH2 -0.01 -0.02 -0.04 -0.04 7.19 7.09 3h90A1 PRO 226 HA -0.03 0.12 0.46 -0.51 4.44 4.48 3h90A1 PRO 226 HB2 0.00 -0.16 0.17 -0.04 2.28 2.26 3h90A1 PRO 226 HB3 -0.06 0.01 0.10 -0.04 2.02 2.02 3h90A1 PRO 226 HG2 -0.41 -0.02 0.10 -0.04 2.03 1.66 3h90A1 PRO 226 HG3 -0.28 0.06 0.12 -0.04 2.03 1.89 3h90A1 PRO 226 HD2 -1.88 0.02 0.20 -0.04 3.68 1.98 3h90A1 PRO 226 HD3 -0.68 0.20 0.16 -0.04 3.65 3.30 3h90A1 GLY 227 H 0.32 0.01 -0.02 -0.55 8.43 8.19 3h90A1 GLY 227 HA2 0.09 -0.01 0.31 -0.51 4.01 3.89 3h90A1 GLY 227 HA3 0.15 -0.12 0.29 -0.51 4.01 3.82 3h90A1 VAL 228 H 0.20 0.07 -0.29 -0.55 8.24 7.67 3h90A1 VAL 228 HA 0.06 -0.08 0.26 -0.75 4.13 3.62 3h90A1 VAL 228 HB 0.05 -0.11 -0.02 -0.04 2.12 2.00 3h90A1 VAL 228 HG13 0.09 -0.04 -0.07 -0.04 0.97 0.91 3h90A1 VAL 228 HG23 0.10 0.07 -0.35 -0.04 0.95 0.73 3h90A1 SER 229 H 0.05 0.21 0.28 -0.55 8.46 8.46 3h90A1 SER 229 HA 0.05 0.21 0.93 -0.75 4.49 4.93 3h90A1 SER 229 HB2 0.04 -0.02 0.22 -0.04 3.95 4.14 3h90A1 SER 229 HB3 0.03 -0.09 0.11 -0.04 3.93 3.94 3h90A1 GLY 230 H 0.06 0.19 0.36 -0.55 8.43 8.50 3h90A1 GLY 230 HA2 0.06 0.25 0.67 -0.51 4.01 4.47 3h90A1 GLY 230 HA3 0.07 -0.01 0.37 -0.51 4.01 3.93 3h90A1 ALA 231 H 0.08 0.35 0.18 -0.55 8.40 8.47 3h90A1 ALA 231 HA 0.06 0.21 0.73 -0.75 4.34 4.58 3h90A1 ALA 231 HB3 0.03 0.01 -0.01 -0.04 1.41 1.41 3h90A1 HIS 232 H -0.15 0.28 0.24 -0.55 8.41 8.23 3h90A1 HIS 232 HA -0.00 0.36 1.47 -0.75 4.63 5.71 3h90A1 HIS 232 HB2 -0.02 0.01 -0.03 -0.04 3.26 3.18 3h90A1 HIS 232 HB3 0.01 0.02 -0.22 -0.04 3.20 2.97 3h90A1 HIS 232 HD2 -0.14 0.02 -0.06 -0.04 6.97 6.74 3h90A1 HIS 232 HE1 0.16 0.02 -0.15 -0.04 7.75 7.74 3h90A1 ASP 233 H -0.50 0.00 0.24 -0.55 8.40 7.60 3h90A1 ASP 233 HA -0.09 0.21 0.83 -0.75 4.63 4.82 3h90A1 ASP 233 HB2 -0.37 0.01 0.04 -0.04 2.71 2.35 3h90A1 ASP 233 HB3 -0.86 -0.07 0.15 -0.04 2.70 1.88 3h90A1 LEU 234 H -0.04 0.27 0.14 -0.55 8.37 8.19 3h90A1 LEU 234 HA -0.02 0.43 1.16 -0.75 4.35 5.17 3h90A1 LEU 234 HB2 -0.01 -0.04 -0.19 -0.04 1.64 1.35 3h90A1 LEU 234 HB3 -0.01 -0.02 0.14 -0.04 1.64 1.70 3h90A1 LEU 234 HG -0.00 -0.02 -0.09 -0.04 1.64 1.49 3h90A1 LEU 234 HD13 -0.01 -0.02 -0.09 -0.04 0.93 0.77 3h90A1 LEU 234 HD23 -0.02 0.01 -0.06 -0.04 0.89 0.78 3h90A1 ARG 235 H -0.00 0.49 0.25 -0.55 8.46 8.65 3h90A1 ARG 235 HA -0.02 0.18 1.01 -0.75 4.34 4.76 3h90A1 ARG 235 HB2 -0.00 -0.04 0.05 -0.04 1.90 1.86 3h90A1 ARG 235 HB3 -0.02 0.07 0.02 -0.04 1.80 1.83 3h90A1 ARG 235 HG2 -0.02 0.02 -0.01 -0.04 1.67 1.62 3h90A1 ARG 235 HG3 -0.02 0.10 -0.17 -0.04 1.67 1.53 3h90A1 ARG 235 HD2 -0.04 -0.03 -0.15 -0.04 3.22 2.96 3h90A1 ARG 235 HD3 -0.02 -0.02 -0.20 -0.04 3.22 2.95 3h90A1 THR 236 H -0.02 0.24 0.24 -0.55 8.28 8.18 3h90A1 THR 236 HA -0.01 0.49 1.07 -0.75 4.39 5.19 3h90A1 THR 236 HB -0.06 -0.02 0.05 -0.04 4.32 4.25 3h90A1 THR 236 HG23 -0.07 0.01 -0.19 -0.04 1.22 0.93 3h90A1 ARG 237 H 0.02 0.52 0.37 -0.55 8.46 8.82 3h90A1 ARG 237 HA -0.01 0.31 0.39 -0.75 4.34 4.28 3h90A1 ARG 237 HB2 0.00 0.07 0.00 -0.04 1.90 1.93 3h90A1 ARG 237 HB3 -0.02 0.21 -0.10 -0.04 1.80 1.84 3h90A1 ARG 237 HG2 0.06 -0.04 -0.26 -0.04 1.67 1.40 3h90A1 ARG 237 HG3 0.16 -0.09 -0.24 -0.04 1.67 1.46 3h90A1 ARG 237 HD2 -0.10 0.07 -0.12 -0.04 3.22 3.04 3h90A1 ARG 237 HD3 -0.13 -0.04 -0.16 -0.04 3.22 2.84 3h90A1 GLN 238 H 0.02 0.36 0.18 -0.55 8.47 8.49 3h90A1 GLN 238 HA 0.14 0.08 0.67 -0.75 4.36 4.50 3h90A1 GLN 238 HB2 -0.02 0.23 -0.36 -0.04 2.15 1.96 3h90A1 GLN 238 HB3 -0.04 -0.08 -0.02 -0.04 2.02 1.85 3h90A1 GLN 238 HG2 -0.01 -0.05 0.01 -0.04 2.40 2.30 3h90A1 GLN 238 HG3 -0.00 -0.00 -0.16 -0.04 2.39 2.18 3h90A1 GLN 238 HE21 -0.02 -0.09 0.01 -0.04 6.97 6.83 3h90A1 GLN 238 HE22 -0.02 0.29 -0.12 -0.04 7.69 7.80 3h90A1 SER 239 H 0.25 0.50 0.13 -0.55 8.46 8.79 3h90A1 SER 239 HA 0.06 0.15 0.76 -0.75 4.49 4.70 3h90A1 SER 239 HB2 0.07 -0.08 0.11 -0.04 3.95 4.00 3h90A1 SER 239 HB3 0.19 0.08 0.04 -0.04 3.93 4.20 3h90A1 GLY 240 H 0.02 0.12 -0.09 -0.55 8.43 7.94 3h90A1 GLY 240 HA2 0.00 -0.07 0.26 -0.51 4.01 3.70 3h90A1 GLY 240 HA3 0.01 0.04 0.47 -0.51 4.01 4.02 3h90A1 PRO 241 HA -0.03 0.09 0.59 -0.51 4.44 4.58 3h90A1 PRO 241 HB2 -0.04 0.09 0.06 -0.04 2.28 2.36 3h90A1 PRO 241 HB3 -0.03 -0.02 0.11 -0.04 2.02 2.03 3h90A1 PRO 241 HG2 -0.02 0.09 0.14 -0.04 2.03 2.20 3h90A1 PRO 241 HG3 -0.02 -0.04 0.10 -0.04 2.03 2.02 3h90A1 PRO 241 HD2 0.00 0.15 0.36 -0.04 3.68 4.14 3h90A1 PRO 241 HD3 -0.00 -0.01 0.28 -0.04 3.65 3.88 3h90A1 THR 242 H -0.04 0.09 0.15 -0.55 8.28 7.92 3h90A1 THR 242 HA -0.14 0.08 0.22 -0.75 4.39 3.80 3h90A1 THR 242 HB -0.36 0.12 -0.01 -0.04 4.32 4.02 3h90A1 THR 242 HG23 -0.08 -0.00 0.09 -0.04 1.22 1.19 3h90A1 ARG 243 H -0.23 0.16 0.15 -0.55 8.46 8.00 3h90A1 ARG 243 HA -0.13 0.09 1.04 -0.75 4.34 4.59 3h90A1 ARG 243 HB2 -0.20 -0.04 -0.02 -0.04 1.90 1.60 3h90A1 ARG 243 HB3 -0.14 0.01 0.04 -0.04 1.80 1.67 3h90A1 ARG 243 HG2 -0.08 0.07 -0.04 -0.04 1.67 1.58 3h90A1 ARG 243 HG3 -0.10 -0.01 0.12 -0.04 1.67 1.64 3h90A1 ARG 243 HD2 -0.25 -0.01 0.00 -0.04 3.22 2.92 3h90A1 ARG 243 HD3 -0.18 -0.07 -0.01 -0.04 3.22 2.92 3h90A1 PHE 244 H 0.10 0.96 0.48 -0.55 8.34 9.32 3h90A1 PHE 244 HA 0.00 0.30 0.98 -0.75 4.62 5.15 3h90A1 PHE 244 HB2 -0.02 -0.02 0.08 -0.04 3.15 3.14 3h90A1 PHE 244 HB3 0.04 0.01 -0.01 -0.04 3.06 3.06 3h90A1 PHE 244 HD2 0.07 0.04 -0.06 -0.04 7.28 7.29 3h90A1 PHE 244 HE2 0.08 -0.02 0.01 -0.04 7.38 7.42 3h90A1 PHE 244 HZ 0.11 -0.15 0.03 -0.04 7.32 7.27 3h90A1 ILE 245 H 0.09 0.65 0.44 -0.55 8.25 8.88 3h90A1 ILE 245 HA 0.01 0.30 1.17 -0.75 4.18 4.89 3h90A1 ILE 245 HB -0.03 -0.04 0.07 -0.04 1.89 1.85 3h90A1 ILE 245 HG12 -0.15 -0.02 -0.09 -0.04 1.49 1.20 3h90A1 ILE 245 HG13 -0.11 -0.03 -0.72 -0.04 1.21 0.31 3h90A1 ILE 245 HG23 -0.03 -0.02 -0.15 -0.04 0.93 0.69 3h90A1 ILE 245 HD13 -0.23 -0.00 -0.14 -0.04 0.88 0.47 3h90A1 GLN 246 H 0.02 0.70 0.42 -0.55 8.47 9.07 3h90A1 GLN 246 HA 0.04 0.25 0.83 -0.75 4.36 4.73 3h90A1 GLN 246 HB2 0.07 -0.01 0.18 -0.04 2.15 2.35 3h90A1 GLN 246 HB3 0.07 0.02 0.10 -0.04 2.02 2.17 3h90A1 GLN 246 HG2 0.03 0.09 0.10 -0.04 2.40 2.59 3h90A1 GLN 246 HG3 0.04 -0.07 -0.08 -0.04 2.39 2.24 3h90A1 GLN 246 HE21 0.06 -0.02 -0.11 -0.04 6.97 6.86 3h90A1 GLN 246 HE22 0.09 0.02 -0.22 -0.04 7.69 7.54 3h90A1 ILE 247 H 0.06 0.44 0.42 -0.55 8.25 8.63 3h90A1 ILE 247 HA 0.03 0.71 0.98 -0.75 4.18 5.14 3h90A1 ILE 247 HB 0.00 0.05 -0.29 -0.04 1.89 1.60 3h90A1 ILE 247 HG12 -0.01 0.03 -0.14 -0.04 1.49 1.32 3h90A1 ILE 247 HG13 -0.02 0.08 -0.04 -0.04 1.21 1.18 3h90A1 ILE 247 HG23 -0.01 -0.01 -0.20 -0.04 0.93 0.67 3h90A1 ILE 247 HD13 0.00 -0.00 -0.16 -0.04 0.88 0.68 3h90A1 HIS 248 H -0.04 0.12 0.31 -0.55 8.41 8.26 3h90A1 HIS 248 HA -0.09 0.50 1.19 -0.75 4.63 5.47 3h90A1 HIS 248 HB2 -1.06 -0.34 0.28 -0.04 3.26 2.10 3h90A1 HIS 248 HB3 -0.43 0.09 0.02 -0.04 3.20 2.84 3h90A1 HIS 248 HD2 -0.02 -0.02 -0.44 -0.04 6.97 6.45 3h90A1 HIS 248 HE1 0.09 0.02 -0.03 -0.04 7.75 7.79 3h90A1 LEU 249 H -0.08 0.57 0.34 -0.55 8.37 8.65 3h90A1 LEU 249 HA 0.00 0.20 1.04 -0.75 4.35 4.84 3h90A1 LEU 249 HB2 -0.06 -0.01 0.10 -0.04 1.64 1.63 3h90A1 LEU 249 HB3 -0.03 -0.01 -0.08 -0.04 1.64 1.48 3h90A1 LEU 249 HG -0.02 0.06 -0.03 -0.04 1.64 1.61 3h90A1 LEU 249 HD13 -0.03 0.01 -0.18 -0.04 0.93 0.69 3h90A1 LEU 249 HD23 -0.10 -0.01 -0.08 -0.04 0.89 0.66 3h90A1 GLU 250 H 0.05 0.84 0.31 -0.55 8.60 9.25 3h90A1 GLU 250 HA 0.04 0.36 1.01 -0.75 4.29 4.95 3h90A1 GLU 250 HB2 0.07 -0.31 0.30 -0.04 2.09 2.11 3h90A1 GLU 250 HB3 0.07 0.20 0.06 -0.04 1.99 2.27 3h90A1 GLU 250 HG2 0.28 -0.02 -0.26 -0.04 2.34 2.29 3h90A1 GLU 250 HG3 0.20 0.02 -0.41 -0.04 2.34 2.10 3h90A1 MET 251 H -0.00 0.32 0.12 -0.55 8.47 8.37 3h90A1 MET 251 HA 0.03 0.20 0.88 -0.75 4.52 4.87 3h90A1 MET 251 HB2 -0.00 0.03 0.03 -0.04 2.15 2.16 3h90A1 MET 251 HB3 0.01 -0.03 0.03 -0.04 2.03 2.00 3h90A1 MET 251 HG2 0.02 -0.02 -0.01 -0.04 2.63 2.58 3h90A1 MET 251 HG3 0.02 0.02 -0.17 -0.04 2.56 2.38 3h90A1 MET 251 HE3 -0.03 0.01 -0.15 -0.04 2.10 1.89 3h90A1 GLU 252 H 0.02 0.13 0.14 -0.55 8.60 8.34 3h90A1 GLU 252 HA 0.02 0.08 0.34 -0.75 4.29 3.97 3h90A1 GLU 252 HB2 0.02 0.13 0.13 -0.04 2.09 2.33 3h90A1 GLU 252 HB3 0.02 -0.04 0.14 -0.04 1.99 2.07 3h90A1 GLU 252 HG2 0.01 -0.26 -0.17 -0.04 2.34 1.88 3h90A1 GLU 252 HG3 0.01 0.06 0.04 -0.04 2.34 2.41 3h90A1 ASP 253 H 0.01 0.17 0.11 -0.55 8.40 8.15 3h90A1 ASP 253 HA 0.01 0.02 0.34 -0.75 4.63 4.24 3h90A1 ASP 253 HB2 0.01 0.02 0.17 -0.04 2.71 2.87 3h90A1 ASP 253 HB3 0.01 0.02 0.06 -0.04 2.70 2.74 3h90A1 SER 254 H 0.01 0.01 -0.27 -0.55 8.46 7.66 3h90A1 SER 254 HA 0.01 0.14 0.37 -0.75 4.49 4.25 3h90A1 SER 254 HB2 0.01 0.01 0.07 -0.04 3.95 4.00 3h90A1 SER 254 HB3 0.01 -0.01 0.03 -0.04 3.93 3.91 3h90A1 LEU 255 H 0.01 0.48 -0.28 -0.55 8.37 8.03 3h90A1 LEU 255 HA 0.01 -0.00 0.35 -0.75 4.35 3.95 3h90A1 LEU 255 HB2 0.01 0.14 0.06 -0.04 1.64 1.81 3h90A1 LEU 255 HB3 0.02 0.01 0.01 -0.04 1.64 1.64 3h90A1 LEU 255 HG 0.02 -0.01 0.10 -0.04 1.64 1.70 3h90A1 LEU 255 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 3h90A1 LEU 255 HD23 0.02 -0.01 0.01 -0.04 0.89 0.87 3h90A1 PRO 256 HA 0.01 0.14 0.67 -0.51 4.44 4.75 3h90A1 PRO 256 HB2 0.02 -0.21 0.04 -0.04 2.28 2.08 3h90A1 PRO 256 HB3 0.01 0.04 0.16 -0.04 2.02 2.19 3h90A1 PRO 256 HG2 0.01 0.03 0.11 -0.04 2.03 2.14 3h90A1 PRO 256 HG3 0.01 0.12 0.13 -0.04 2.03 2.25 3h90A1 PRO 256 HD2 0.01 0.02 0.24 -0.04 3.68 3.91 3h90A1 PRO 256 HD3 0.01 0.26 0.21 -0.04 3.65 4.09 3h90A1 LEU 257 H 0.01 0.18 0.17 -0.55 8.37 8.18 3h90A1 LEU 257 HA 0.01 0.16 0.31 -0.75 4.35 4.09 3h90A1 LEU 257 HB2 -0.00 0.06 0.16 -0.04 1.64 1.81 3h90A1 LEU 257 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 3h90A1 LEU 257 HG -0.01 0.06 0.03 -0.04 1.64 1.68 3h90A1 LEU 257 HD13 -0.03 0.01 -0.00 -0.04 0.93 0.87 3h90A1 LEU 257 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 3h90A1 VAL 258 H 0.02 0.09 -0.04 -0.55 8.24 7.76 3h90A1 VAL 258 HA 0.06 0.10 0.29 -0.75 4.13 3.83 3h90A1 VAL 258 HB 0.02 0.01 0.11 -0.04 2.12 2.22 3h90A1 VAL 258 HG13 0.02 0.01 -0.05 -0.04 0.97 0.91 3h90A1 VAL 258 HG23 0.04 0.02 0.01 -0.04 0.95 0.98 3h90A1 GLN 259 H 0.03 0.04 -0.43 -0.55 8.47 7.56 3h90A1 GLN 259 HA 0.03 0.07 0.51 -0.75 4.36 4.22 3h90A1 GLN 259 HB2 0.02 0.12 0.10 -0.04 2.15 2.36 3h90A1 GLN 259 HB3 0.03 0.02 0.01 -0.04 2.02 2.04 3h90A1 GLN 259 HG2 0.02 0.02 0.02 -0.04 2.40 2.42 3h90A1 GLN 259 HG3 0.02 -0.09 0.01 -0.04 2.39 2.29 3h90A1 GLN 259 HE21 0.02 0.03 0.03 -0.04 6.97 7.00 3h90A1 GLN 259 HE22 0.02 0.00 0.02 -0.04 7.69 7.69 3h90A1 ALA 260 H 0.03 0.62 -0.02 -0.55 8.40 8.48 3h90A1 ALA 260 HA 0.02 -0.03 0.36 -0.75 4.34 3.93 3h90A1 ALA 260 HB3 0.01 0.02 0.04 -0.04 1.41 1.44 3h90A1 HIS 261 H 0.11 0.77 -0.23 -0.55 8.41 8.52 3h90A1 HIS 261 HA -0.03 -0.00 0.35 -0.75 4.63 4.19 3h90A1 HIS 261 HB2 -0.02 -0.01 0.05 -0.04 3.26 3.24 3h90A1 HIS 261 HB3 -0.01 0.09 0.05 -0.04 3.20 3.28 3h90A1 HIS 261 HD2 -0.03 0.01 0.04 -0.04 6.97 6.94 3h90A1 HIS 261 HE1 -0.02 0.01 -0.01 -0.04 7.75 7.69 3h90A1 MET 262 H 0.02 0.42 -0.25 -0.55 8.47 8.12 3h90A1 MET 262 HA -0.12 0.01 0.47 -0.75 4.52 4.13 3h90A1 MET 262 HB2 0.02 0.13 0.28 -0.04 2.15 2.53 3h90A1 MET 262 HB3 0.02 -0.05 0.14 -0.04 2.03 2.10 3h90A1 MET 262 HG2 0.01 0.00 0.05 -0.04 2.63 2.65 3h90A1 MET 262 HG3 0.02 -0.02 0.02 -0.04 2.56 2.54 3h90A1 MET 262 HE3 0.01 0.01 -0.01 -0.04 2.10 2.06 3h90A1 VAL 263 H 0.01 0.38 0.05 -0.55 8.24 8.12 3h90A1 VAL 263 HA 0.05 -0.01 0.47 -0.75 4.13 3.89 3h90A1 VAL 263 HB 0.12 -0.07 0.13 -0.04 2.12 2.26 3h90A1 VAL 263 HG13 0.03 0.09 0.08 -0.04 0.97 1.13 3h90A1 VAL 263 HG23 0.02 0.00 -0.23 -0.04 0.95 0.70 3h90A1 ALA 264 H -0.09 0.62 -0.22 -0.55 8.40 8.17 3h90A1 ALA 264 HA -0.16 -0.02 0.41 -0.75 4.34 3.81 3h90A1 ALA 264 HB3 -0.08 0.01 0.05 -0.04 1.41 1.35 3h90A1 ASP 265 H -0.29 0.67 -0.08 -0.55 8.40 8.15 3h90A1 ASP 265 HA -0.24 -0.01 0.47 -0.75 4.63 4.10 3h90A1 ASP 265 HB2 -0.60 0.18 0.18 -0.04 2.71 2.43 3h90A1 ASP 265 HB3 -0.21 0.03 0.15 -0.04 2.70 2.62 3h90A1 GLN 266 H -0.20 0.63 -0.04 -0.55 8.47 8.31 3h90A1 GLN 266 HA -0.16 0.03 0.52 -0.75 4.36 3.99 3h90A1 GLN 266 HB2 -0.36 0.08 0.14 -0.04 2.15 1.97 3h90A1 GLN 266 HB3 0.13 -0.04 0.04 -0.04 2.02 2.11 3h90A1 GLN 266 HG2 0.07 -0.05 0.02 -0.04 2.40 2.39 3h90A1 GLN 266 HG3 -0.02 0.41 0.07 -0.04 2.39 2.81 3h90A1 GLN 266 HE21 0.17 -0.02 -0.03 -0.04 6.97 7.04 3h90A1 GLN 266 HE22 0.11 -0.00 -0.05 -0.04 7.69 7.71 3h90A1 VAL 267 H -0.63 0.58 -0.04 -0.55 8.24 7.60 3h90A1 VAL 267 HA -1.16 0.04 0.35 -0.75 4.13 2.61 3h90A1 VAL 267 HB -0.34 0.06 0.10 -0.04 2.12 1.90 3h90A1 VAL 267 HG13 -0.21 -0.01 -0.12 -0.04 0.97 0.60 3h90A1 VAL 267 HG23 -0.68 0.06 0.05 -0.04 0.95 0.34 3h90A1 GLU 268 H -0.27 0.54 -0.32 -0.55 8.60 8.00 3h90A1 GLU 268 HA -0.12 -0.04 0.33 -0.75 4.29 3.71 3h90A1 GLU 268 HB2 -0.09 -0.09 0.04 -0.04 2.09 1.91 3h90A1 GLU 268 HB3 -0.14 0.13 0.21 -0.04 1.99 2.15 3h90A1 GLU 268 HG2 -0.08 0.06 -0.15 -0.04 2.34 2.13 3h90A1 GLU 268 HG3 -0.06 -0.08 -0.21 -0.04 2.34 1.95 3h90A1 GLN 269 H -0.20 0.53 -0.18 -0.55 8.47 8.08 3h90A1 GLN 269 HA -0.06 -0.02 0.25 -0.75 4.36 3.77 3h90A1 GLN 269 HB2 -0.09 0.10 0.16 -0.04 2.15 2.29 3h90A1 GLN 269 HB3 -0.10 0.04 0.18 -0.04 2.02 2.10 3h90A1 GLN 269 HG2 -0.01 -0.05 -0.00 -0.04 2.40 2.30 3h90A1 GLN 269 HG3 -0.01 -0.01 -0.08 -0.04 2.39 2.25 3h90A1 GLN 269 HE21 -0.01 -0.00 -0.00 -0.04 6.97 6.91 3h90A1 GLN 269 HE22 -0.00 -0.01 0.00 -0.04 7.69 7.64 3h90A1 ALA 270 H -0.28 0.74 -0.16 -0.55 8.40 8.15 3h90A1 ALA 270 HA 0.03 0.00 0.58 -0.75 4.34 4.19 3h90A1 ALA 270 HB3 -0.14 0.03 0.09 -0.04 1.41 1.35 3h90A1 ILE 271 H -0.09 0.60 0.00 -0.55 8.25 8.21 3h90A1 ILE 271 HA 0.11 -0.05 0.27 -0.75 4.18 3.76 3h90A1 ILE 271 HB -0.01 0.16 0.11 -0.04 1.89 2.12 3h90A1 ILE 271 HG12 0.05 -0.07 -0.01 -0.04 1.49 1.42 3h90A1 ILE 271 HG13 0.05 -0.05 0.03 -0.04 1.21 1.20 3h90A1 ILE 271 HG23 0.13 -0.02 -0.09 -0.04 0.93 0.90 3h90A1 ILE 271 HD13 -0.07 0.16 -0.07 -0.04 0.88 0.86 3h90A1 LEU 272 H -0.02 0.32 -0.71 -0.55 8.37 7.42 3h90A1 LEU 272 HA 0.04 0.07 0.20 -0.75 4.35 3.91 3h90A1 LEU 272 HB2 -0.03 0.12 0.01 -0.04 1.64 1.71 3h90A1 LEU 272 HB3 -0.01 -0.00 -0.07 -0.04 1.64 1.51 3h90A1 LEU 272 HG -0.01 0.01 0.01 -0.04 1.64 1.61 3h90A1 LEU 272 HD13 -0.02 -0.01 -0.16 -0.04 0.93 0.70 3h90A1 LEU 272 HD23 -0.02 -0.02 -0.02 -0.04 0.89 0.79 3h90A1 ARG 273 H -0.00 0.45 -0.14 -0.55 8.46 8.22 3h90A1 ARG 273 HA -0.01 0.00 0.55 -0.75 4.34 4.13 3h90A1 ARG 273 HB2 0.00 0.04 0.14 -0.04 1.90 2.04 3h90A1 ARG 273 HB3 -0.01 -0.09 0.07 -0.04 1.80 1.74 3h90A1 ARG 273 HG2 0.00 0.15 0.15 -0.04 1.67 1.92 3h90A1 ARG 273 HG3 0.03 -0.05 0.12 -0.04 1.67 1.72 3h90A1 ARG 273 HD2 0.00 -0.03 0.04 -0.04 3.22 3.19 3h90A1 ARG 273 HD3 0.01 -0.04 0.01 -0.04 3.22 3.16 3h90A1 ARG 274 H -0.04 0.38 -0.16 -0.55 8.46 8.09 3h90A1 ARG 274 HA -0.20 0.02 0.34 -0.75 4.34 3.75 3h90A1 ARG 274 HB2 -0.15 0.06 0.06 -0.04 1.90 1.83 3h90A1 ARG 274 HB3 -0.76 -0.05 -0.08 -0.04 1.80 0.86 3h90A1 ARG 274 HG2 -0.09 -0.02 -0.04 -0.04 1.67 1.48 3h90A1 ARG 274 HG3 -0.08 -0.03 -0.05 -0.04 1.67 1.47 3h90A1 ARG 274 HD2 -0.29 0.03 0.05 -0.04 3.22 2.97 3h90A1 ARG 274 HD3 -0.12 -0.03 -0.01 -0.04 3.22 3.02 3h90A1 PHE 275 H 0.08 0.55 -0.16 -0.55 8.34 8.26 3h90A1 PHE 275 HA -0.03 0.16 0.89 -0.75 4.62 4.89 3h90A1 PHE 275 HB2 -0.04 -0.01 0.19 -0.04 3.15 3.26 3h90A1 PHE 275 HB3 -0.04 -0.03 0.11 -0.04 3.06 3.06 3h90A1 PHE 275 HD2 -0.02 0.11 0.03 -0.04 7.28 7.36 3h90A1 PHE 275 HE2 -0.01 -0.07 -0.04 -0.04 7.38 7.22 3h90A1 PHE 275 HZ -0.00 -0.01 0.05 -0.04 7.32 7.32 3h90A1 PRO 276 HA 0.01 0.24 0.57 -0.51 4.44 4.75 3h90A1 PRO 276 HB2 -0.01 -0.07 0.05 -0.04 2.28 2.21 3h90A1 PRO 276 HB3 -0.01 0.07 0.16 -0.04 2.02 2.20 3h90A1 PRO 276 HG2 -0.01 -0.06 0.07 -0.04 2.03 2.00 3h90A1 PRO 276 HG3 -0.02 0.02 0.08 -0.04 2.03 2.07 3h90A1 PRO 276 HD2 -0.02 0.07 0.13 -0.04 3.68 3.82 3h90A1 PRO 276 HD3 -0.05 0.40 -0.17 -0.04 3.65 3.79 3h90A1 GLY 277 H -0.02 0.16 0.19 -0.55 8.43 8.21 3h90A1 GLY 277 HA2 -0.04 -0.04 0.42 -0.51 4.01 3.84 3h90A1 GLY 277 HA3 -0.04 0.07 0.64 -0.51 4.01 4.17 3h90A1 SER 278 H -0.01 0.41 -0.53 -0.55 8.46 7.79 3h90A1 SER 278 HA -0.19 -0.11 0.41 -0.75 4.49 3.86 3h90A1 SER 278 HB2 0.03 0.47 0.15 -0.04 3.95 4.56 3h90A1 SER 278 HB3 -0.05 -0.10 -0.10 -0.04 3.93 3.64 3h90A1 ASP 279 H -0.23 0.68 0.32 -0.55 8.40 8.62 3h90A1 ASP 279 HA -0.06 0.12 0.88 -0.75 4.63 4.82 3h90A1 ASP 279 HB2 -0.18 0.05 -0.04 -0.04 2.71 2.50 3h90A1 ASP 279 HB3 -0.33 -0.05 0.16 -0.04 2.70 2.44 3h90A1 VAL 280 H -0.01 0.18 0.14 -0.55 8.24 8.00 3h90A1 VAL 280 HA 0.03 0.36 1.34 -0.75 4.13 5.10 3h90A1 VAL 280 HB -0.01 0.00 0.06 -0.04 2.12 2.13 3h90A1 VAL 280 HG13 -0.02 0.01 -0.18 -0.04 0.97 0.74 3h90A1 VAL 280 HG23 -0.03 -0.01 -0.12 -0.04 0.95 0.75 3h90A1 ILE 281 H 0.03 0.56 0.35 -0.55 8.25 8.65 3h90A1 ILE 281 HA 0.02 0.08 0.70 -0.75 4.18 4.23 3h90A1 ILE 281 HB 0.04 0.09 -0.03 -0.04 1.89 1.95 3h90A1 ILE 281 HG12 0.04 -0.07 -0.24 -0.04 1.49 1.18 3h90A1 ILE 281 HG13 0.03 0.00 -0.03 -0.04 1.21 1.17 3h90A1 ILE 281 HG23 0.08 -0.00 0.04 -0.04 0.93 1.00 3h90A1 ILE 281 HD13 0.02 -0.00 -0.04 -0.04 0.88 0.82 3h90A1 ILE 282 H 0.01 0.22 0.11 -0.55 8.25 8.04 3h90A1 ILE 282 HA 0.01 0.23 0.94 -0.75 4.18 4.61 3h90A1 ILE 282 HB -0.02 -0.03 0.10 -0.04 1.89 1.90 3h90A1 ILE 282 HG12 -0.03 -0.13 -0.17 -0.04 1.49 1.12 3h90A1 ILE 282 HG13 -0.08 0.13 -0.03 -0.04 1.21 1.19 3h90A1 ILE 282 HG23 -0.05 -0.01 -0.21 -0.04 0.93 0.62 3h90A1 ILE 282 HD13 -0.06 0.01 -0.18 -0.04 0.88 0.61 3h90A1 HIS 283 H 0.06 0.49 0.36 -0.55 8.41 8.77 3h90A1 HIS 283 HA -0.11 0.10 0.84 -0.75 4.63 4.71 3h90A1 HIS 283 HB2 -0.23 0.00 0.10 -0.04 3.26 3.09 3h90A1 HIS 283 HB3 -0.58 0.00 0.22 -0.04 3.20 2.80 3h90A1 HIS 283 HD2 -0.12 -0.01 0.08 -0.04 6.97 6.87 3h90A1 HIS 283 HE1 -0.07 -0.03 -0.09 -0.04 7.75 7.53 3h90A1 GLN 284 H -0.23 0.18 0.13 -0.55 8.47 8.01 3h90A1 GLN 284 HA -0.22 0.18 1.20 -0.75 4.36 4.76 3h90A1 GLN 284 HB2 -0.09 0.06 -0.02 -0.04 2.15 2.06 3h90A1 GLN 284 HB3 -0.08 -0.02 -0.00 -0.04 2.02 1.87 3h90A1 GLN 284 HG2 -0.11 -0.04 0.17 -0.04 2.40 2.38 3h90A1 GLN 284 HG3 -0.05 -0.01 -0.05 -0.04 2.39 2.24 3h90A1 GLN 284 HE21 0.11 0.01 0.02 -0.04 6.97 7.08 3h90A1 GLN 284 HE22 0.00 -0.01 0.10 -0.04 7.69 7.74 3h90A1 ASP 285 H -0.16 0.74 0.36 -0.55 8.40 8.80 3h90A1 ASP 285 HA -0.12 0.13 0.74 -0.75 4.63 4.62 3h90A1 ASP 285 HB2 0.13 0.03 -0.04 -0.04 2.71 2.79 3h90A1 ASP 285 HB3 0.11 -0.03 -0.10 -0.04 2.70 2.63 3h90A1 PRO 286 HA 0.00 0.36 0.54 -0.51 4.44 4.84 3h90A1 PRO 286 HB2 0.01 -0.30 0.20 -0.04 2.28 2.15 3h90A1 PRO 286 HB3 0.00 0.13 0.06 -0.04 2.02 2.17 3h90A1 PRO 286 HG2 0.01 0.03 0.05 -0.04 2.03 2.08 3h90A1 PRO 286 HG3 -0.00 0.09 0.01 -0.04 2.03 2.08 3h90A1 PRO 286 HD2 0.03 0.05 0.06 -0.04 3.68 3.77 3h90A1 PRO 286 HD3 -0.00 0.14 0.20 -0.04 3.65 3.95 3h90A1 CYS 287 H 0.01 0.16 0.03 -0.55 8.50 8.16 3h90A1 CYS 287 HA 0.02 0.06 0.07 -0.75 4.58 3.97 3h90A1 CYS 287 HB2 0.01 0.01 0.11 -0.04 2.97 3.06 3h90A1 CYS 287 HB3 0.02 0.16 0.23 -0.04 2.97 3.34 3h90A1 SER 288 H 0.01 0.20 -0.25 -0.55 8.46 7.88 3h90A1 SER 288 HA 0.00 0.13 0.50 -0.75 4.49 4.36 3h90A1 SER 288 HB2 0.02 0.02 0.14 -0.04 3.95 4.08 3h90A1 SER 288 HB3 0.02 0.07 -0.03 -0.04 3.93 3.94 3h90A1 VAL 289 H -0.02 0.41 0.01 -0.55 8.24 8.09 3h90A1 VAL 289 HA -0.07 0.10 0.56 -0.75 4.13 3.97 3h90A1 VAL 289 HB -0.15 0.02 -0.10 -0.04 2.12 1.85 3h90A1 VAL 289 HG13 -0.36 0.04 -0.09 -0.04 0.97 0.52 3h90A1 VAL 289 HG23 -0.03 -0.06 -0.16 -0.04 0.95 0.66 3h90A1 VAL 290 H -0.05 0.15 0.01 -0.55 8.24 7.79 3h90A1 VAL 290 HA -0.02 0.27 0.70 -0.75 4.13 4.33 3h90A1 VAL 290 HB -0.02 -0.01 -0.03 -0.04 2.12 2.02 3h90A1 VAL 290 HG13 -0.02 0.01 0.04 -0.04 0.97 0.96 3h90A1 VAL 290 HG23 -0.01 0.02 0.02 -0.04 0.95 0.93