============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. HIS 2 0.900 -68.052 2.831 20.172 -99.200 -91.000 HIS 3 0.900 -67.331 -4.427 22.513 -99.200 -91.000 HIS 4 0.900 -65.289 0.571 31.091 -99.200 -91.000 HIS 5 0.900 -59.747 3.700 26.014 -99.200 -91.000 HIS 6 0.900 -61.463 -3.006 29.036 -99.200 -91.000 HIS 7 0.900 -56.196 0.301 33.270 -99.200 -91.000 HIS 17 0.900 -37.748 7.971 18.355 -99.200 -91.000 PHE 18 1.000 -30.156 6.028 17.465 -99.200 -91.000 PHE 40 1.000 -3.285 -5.323 -3.716 -99.200 -91.000 PHE 51 1.000 -0.845 -9.246 -6.289 -99.200 -91.000 HIS 61 0.900 -4.016 4.727 -2.221 -99.200 -91.000 PHE 65 1.000 1.500 9.276 -0.019 -99.200 -91.000 TYR 73 0.840 -3.164 10.563 3.840 -99.200 -91.000 PHE 74 1.000 6.502 9.523 5.692 -99.200 -91.000 PHE 84 1.000 3.535 -5.141 -4.203 -99.200 -91.000 PHE 91 1.000 -4.214 -12.914 -4.119 -99.200 -91.000 PHE 97 1.000 8.016 -7.534 -3.415 -99.200 -91.000 PHE 100 1.000 3.278 -0.921 -5.012 -99.200 -91.000 HIS 115 0.900 11.188 14.761 3.085 -99.200 -91.000 PHE 116 1.000 7.475 5.794 -1.052 -99.200 -91.000 TRP 117 1.040 15.619 7.170 -0.933 -99.200 -91.000 TRP6 117 1.020 16.474 5.293 -2.075 -99.200 -91.000 PHE 146 1.000 16.510 -3.325 1.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rw2A9 MET 1 HA -0.11 -0.01 0.22 -0.75 4.52 3.86 1rw2A9 MET 1 HB2 -0.44 -0.04 0.04 -0.04 2.15 1.68 1rw2A9 MET 1 HB3 -0.29 0.00 -0.01 -0.04 2.03 1.68 1rw2A9 MET 1 HG2 -0.11 0.01 0.05 -0.04 2.63 2.53 1rw2A9 MET 1 HG3 -0.12 0.01 0.05 -0.04 2.56 2.46 1rw2A9 MET 1 HE3 -0.10 0.00 -0.00 -0.04 2.10 1.96 1rw2A9 HIS 2 H -0.05 0.23 0.08 -0.55 8.41 8.13 1rw2A9 HIS 2 HA 0.04 0.09 0.77 -0.75 4.63 4.77 1rw2A9 HIS 2 HB2 0.13 0.03 0.09 -0.04 3.26 3.47 1rw2A9 HIS 2 HB3 0.18 0.01 0.02 -0.04 3.20 3.36 1rw2A9 HIS 2 HD2 0.02 0.01 -0.02 -0.04 6.97 6.93 1rw2A9 HIS 2 HE1 0.01 0.01 -0.01 -0.04 7.75 7.72 1rw2A9 HIS 3 H 0.01 0.16 0.15 -0.55 8.41 8.19 1rw2A9 HIS 3 HA 0.11 0.00 0.30 -0.75 4.63 4.29 1rw2A9 HIS 3 HB2 0.14 0.19 -0.21 -0.04 3.26 3.33 1rw2A9 HIS 3 HB3 0.14 0.02 0.17 -0.04 3.20 3.49 1rw2A9 HIS 3 HD2 0.10 -0.04 -0.18 -0.04 6.97 6.80 1rw2A9 HIS 3 HE1 0.04 -0.00 0.00 -0.04 7.75 7.74 1rw2A9 HIS 4 H 0.12 0.03 -0.87 -0.55 8.41 7.14 1rw2A9 HIS 4 HA -0.01 -0.02 0.17 -0.75 4.63 4.01 1rw2A9 HIS 4 HB2 -0.04 -0.08 -0.17 -0.04 3.26 2.93 1rw2A9 HIS 4 HB3 -0.11 0.18 0.05 -0.04 3.20 3.28 1rw2A9 HIS 4 HD2 -0.67 -0.04 -0.21 -0.04 6.97 6.01 1rw2A9 HIS 4 HE1 -0.03 -0.04 -0.03 -0.04 7.75 7.60 1rw2A9 HIS 5 H -0.09 0.11 -0.04 -0.55 8.41 7.84 1rw2A9 HIS 5 HA 0.00 0.01 0.37 -0.75 4.63 4.25 1rw2A9 HIS 5 HB2 -0.06 0.06 0.11 -0.04 3.26 3.34 1rw2A9 HIS 5 HB3 -0.15 -0.05 0.13 -0.04 3.20 3.08 1rw2A9 HIS 5 HD2 0.04 -0.04 0.04 -0.04 6.97 6.95 1rw2A9 HIS 5 HE1 0.02 -0.08 0.00 -0.04 7.75 7.65 1rw2A9 HIS 6 H -0.09 0.06 0.20 -0.55 8.41 8.04 1rw2A9 HIS 6 HA -0.08 0.15 0.67 -0.75 4.63 4.63 1rw2A9 HIS 6 HB2 -0.14 -0.03 0.06 -0.04 3.26 3.12 1rw2A9 HIS 6 HB3 -0.20 -0.08 0.15 -0.04 3.20 3.02 1rw2A9 HIS 6 HD2 -0.02 -0.06 0.04 -0.04 6.97 6.88 1rw2A9 HIS 6 HE1 0.10 0.07 0.11 -0.04 7.75 7.99 1rw2A9 HIS 7 H -0.28 0.18 0.16 -0.55 8.41 7.92 1rw2A9 HIS 7 HA -0.09 0.19 0.93 -0.75 4.63 4.90 1rw2A9 HIS 7 HB2 -0.00 0.01 -0.04 -0.04 3.26 3.19 1rw2A9 HIS 7 HB3 -0.02 0.06 -0.08 -0.04 3.20 3.11 1rw2A9 HIS 7 HD2 0.03 0.05 0.02 -0.04 6.97 7.02 1rw2A9 HIS 7 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 1rw2A9 LYS 8 H 0.05 0.23 0.11 -0.55 8.42 8.26 1rw2A9 LYS 8 HA -0.01 0.15 0.97 -0.75 4.32 4.68 1rw2A9 LYS 8 HB2 0.01 -0.01 0.06 -0.04 1.87 1.89 1rw2A9 LYS 8 HB3 -0.00 0.09 -0.01 -0.04 1.79 1.82 1rw2A9 LYS 8 HG2 -0.06 0.04 -0.07 -0.04 1.46 1.33 1rw2A9 LYS 8 HG3 -0.06 -0.07 -0.40 -0.04 1.46 0.89 1rw2A9 LYS 8 HD2 -0.04 0.00 -0.07 -0.04 1.69 1.54 1rw2A9 LYS 8 HD3 -0.01 -0.00 -0.05 -0.04 1.68 1.58 1rw2A9 LYS 8 HE2 -0.03 0.00 -0.02 -0.04 2.99 2.91 1rw2A9 LYS 8 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1rw2A9 LEU 9 H 0.04 0.13 0.11 -0.55 8.37 8.10 1rw2A9 LEU 9 HA 0.05 0.10 0.58 -0.75 4.35 4.32 1rw2A9 LEU 9 HB2 0.03 0.00 0.01 -0.04 1.64 1.64 1rw2A9 LEU 9 HB3 0.03 0.03 0.06 -0.04 1.64 1.72 1rw2A9 LEU 9 HG 0.11 -0.03 -0.02 -0.04 1.64 1.66 1rw2A9 LEU 9 HD13 0.05 0.01 -0.00 -0.04 0.93 0.94 1rw2A9 LEU 9 HD23 0.06 0.01 -0.06 -0.04 0.89 0.86 1rw2A9 LYS 10 H 0.03 0.09 0.14 -0.55 8.42 8.11 1rw2A9 LYS 10 HA 0.02 0.06 0.48 -0.75 4.32 4.13 1rw2A9 LYS 10 HB2 0.01 0.12 -0.04 -0.04 1.87 1.93 1rw2A9 LYS 10 HB3 0.02 0.00 0.09 -0.04 1.79 1.86 1rw2A9 LYS 10 HG2 0.02 -0.08 0.15 -0.04 1.46 1.51 1rw2A9 LYS 10 HG3 0.01 0.00 0.02 -0.04 1.46 1.45 1rw2A9 LYS 10 HD2 0.01 -0.03 -0.00 -0.04 1.69 1.64 1rw2A9 LYS 10 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1rw2A9 LYS 10 HE2 0.02 0.03 0.02 -0.04 2.99 3.01 1rw2A9 LYS 10 HE3 0.02 -0.02 0.04 -0.04 2.99 2.98 1rw2A9 THR 11 H 0.01 0.15 0.21 -0.55 8.28 8.10 1rw2A9 THR 11 HA 0.01 0.08 0.84 -0.75 4.39 4.57 1rw2A9 THR 11 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 1rw2A9 THR 11 HG23 0.00 0.04 -0.05 -0.04 1.22 1.18 1rw2A9 GLU 12 H 0.01 0.06 0.11 -0.55 8.60 8.23 1rw2A9 GLU 12 HA 0.00 -0.07 0.40 -0.75 4.29 3.87 1rw2A9 GLU 12 HB2 0.00 -0.08 -0.11 -0.04 2.09 1.87 1rw2A9 GLU 12 HB3 0.00 0.25 0.11 -0.04 1.99 2.31 1rw2A9 GLU 12 HG2 0.00 -0.02 0.02 -0.04 2.34 2.29 1rw2A9 GLU 12 HG3 0.00 0.22 0.03 -0.04 2.34 2.55 1rw2A9 GLN 13 H 0.00 0.01 0.12 -0.55 8.47 8.06 1rw2A9 GLN 13 HA 0.00 0.15 0.46 -0.75 4.36 4.22 1rw2A9 GLN 13 HB2 0.00 -0.01 0.07 -0.04 2.15 2.17 1rw2A9 GLN 13 HB3 0.00 -0.03 0.17 -0.04 2.02 2.11 1rw2A9 GLN 13 HG2 0.01 0.05 0.01 -0.04 2.40 2.43 1rw2A9 GLN 13 HG3 0.01 -0.07 0.04 -0.04 2.39 2.33 1rw2A9 GLN 13 HE21 0.01 0.00 0.01 -0.04 6.97 6.95 1rw2A9 GLN 13 HE22 0.01 0.01 0.00 -0.04 7.69 7.67 1rw2A9 GLY 14 H -0.00 0.22 0.19 -0.55 8.43 8.29 1rw2A9 GLY 14 HA2 -0.01 -0.01 0.27 -0.51 4.01 3.76 1rw2A9 GLY 14 HA3 -0.02 0.19 0.66 -0.51 4.01 4.33 1rw2A9 GLY 15 H -0.08 0.08 0.19 -0.55 8.43 8.07 1rw2A9 GLY 15 HA2 -0.12 0.06 0.28 -0.51 4.01 3.71 1rw2A9 GLY 15 HA3 -0.04 0.23 0.94 -0.51 4.01 4.63 1rw2A9 ALA 16 H -0.16 -0.07 0.15 -0.55 8.40 7.78 1rw2A9 ALA 16 HA -0.16 0.16 0.71 -0.75 4.34 4.30 1rw2A9 ALA 16 HB3 0.16 0.01 0.02 -0.04 1.41 1.56 1rw2A9 HIS 17 H -0.51 0.22 0.11 -0.55 8.41 7.68 1rw2A9 HIS 17 HA -0.10 0.15 0.89 -0.75 4.63 4.82 1rw2A9 HIS 17 HB2 -0.24 -0.00 0.13 -0.04 3.26 3.11 1rw2A9 HIS 17 HB3 -0.13 0.02 0.01 -0.04 3.20 3.05 1rw2A9 HIS 17 HD2 -0.04 0.00 -0.01 -0.04 6.97 6.88 1rw2A9 HIS 17 HE1 -0.04 0.00 -0.09 -0.04 7.75 7.59 1rw2A9 PHE 18 H 0.12 0.24 0.11 -0.55 8.34 8.25 1rw2A9 PHE 18 HA 0.04 0.19 0.80 -0.75 4.62 4.90 1rw2A9 PHE 18 HB2 0.01 -0.00 -0.10 -0.04 3.15 3.02 1rw2A9 PHE 18 HB3 0.02 0.01 0.07 -0.04 3.06 3.11 1rw2A9 PHE 18 HD2 0.01 -0.01 -0.10 -0.04 7.28 7.13 1rw2A9 PHE 18 HE2 -0.00 -0.01 -0.04 -0.04 7.38 7.29 1rw2A9 PHE 18 HZ 0.01 0.01 -0.02 -0.04 7.32 7.27 1rw2A9 SER 19 H 0.21 0.15 0.12 -0.55 8.46 8.39 1rw2A9 SER 19 HA 0.07 0.10 0.67 -0.75 4.49 4.58 1rw2A9 SER 19 HB2 0.05 0.05 -0.01 -0.04 3.95 4.00 1rw2A9 SER 19 HB3 0.06 0.01 0.08 -0.04 3.93 4.04 1rw2A9 VAL 20 H 0.06 0.21 0.22 -0.55 8.24 8.18 1rw2A9 VAL 20 HA 0.04 0.15 0.89 -0.75 4.13 4.45 1rw2A9 VAL 20 HB 0.04 -0.00 0.09 -0.04 2.12 2.21 1rw2A9 VAL 20 HG13 0.02 0.00 -0.08 -0.04 0.97 0.87 1rw2A9 VAL 20 HG23 0.07 0.04 -0.11 -0.04 0.95 0.91 1rw2A9 SER 21 H 0.02 0.23 0.19 -0.55 8.46 8.36 1rw2A9 SER 21 HA 0.01 0.15 0.79 -0.75 4.49 4.69 1rw2A9 SER 21 HB2 0.01 0.07 0.02 -0.04 3.95 4.01 1rw2A9 SER 21 HB3 0.01 0.03 0.07 -0.04 3.93 4.01 1rw2A9 SER 22 H 0.01 0.25 0.16 -0.55 8.46 8.33 1rw2A9 SER 22 HA 0.00 0.16 0.93 -0.75 4.49 4.83 1rw2A9 SER 22 HB2 0.01 0.05 -0.07 -0.04 3.95 3.90 1rw2A9 SER 22 HB3 0.01 0.05 0.04 -0.04 3.93 3.98 1rw2A9 LEU 23 H 0.00 0.18 0.12 -0.55 8.37 8.12 1rw2A9 LEU 23 HA 0.00 0.02 0.33 -0.75 4.35 3.94 1rw2A9 LEU 23 HB2 0.00 -0.04 -0.14 -0.04 1.64 1.43 1rw2A9 LEU 23 HB3 0.00 0.23 0.06 -0.04 1.64 1.89 1rw2A9 LEU 23 HG 0.00 -0.00 0.20 -0.04 1.64 1.79 1rw2A9 LEU 23 HD13 -0.00 -0.01 0.06 -0.04 0.93 0.94 1rw2A9 LEU 23 HD23 0.00 0.01 0.01 -0.04 0.89 0.88 1rw2A9 ALA 24 H 0.00 -0.00 -1.00 -0.55 8.40 6.86 1rw2A9 ALA 24 HA 0.00 -0.01 0.43 -0.75 4.34 4.01 1rw2A9 ALA 24 HB3 0.00 0.07 -0.06 -0.04 1.41 1.38 1rw2A9 GLU 25 H -0.00 -0.21 0.07 -0.55 8.60 7.91 1rw2A9 GLU 25 HA 0.00 0.17 0.43 -0.75 4.29 4.14 1rw2A9 GLU 25 HB2 0.00 0.23 -0.16 -0.04 2.09 2.12 1rw2A9 GLU 25 HB3 -0.00 -0.08 -0.08 -0.04 1.99 1.78 1rw2A9 GLU 25 HG2 -0.01 -0.01 -0.08 -0.04 2.34 2.20 1rw2A9 GLU 25 HG3 -0.00 0.04 0.12 -0.04 2.34 2.46 1rw2A9 GLY 26 H -0.00 -0.17 0.19 -0.55 8.43 7.90 1rw2A9 GLY 26 HA2 -0.01 0.31 0.94 -0.51 4.01 4.74 1rw2A9 GLY 26 HA3 -0.01 0.11 0.28 -0.51 4.01 3.88 1rw2A9 SER 27 H -0.00 -0.18 0.12 -0.55 8.46 7.85 1rw2A9 SER 27 HA -0.01 0.24 0.54 -0.75 4.49 4.51 1rw2A9 SER 27 HB2 -0.00 0.10 0.11 -0.04 3.95 4.11 1rw2A9 SER 27 HB3 -0.00 -0.00 0.05 -0.04 3.93 3.93 1rw2A9 VAL 28 H -0.00 -0.23 -0.51 -0.55 8.24 6.95 1rw2A9 VAL 28 HA -0.01 0.25 0.81 -0.75 4.13 4.43 1rw2A9 VAL 28 HB -0.00 0.03 -0.04 -0.04 2.12 2.07 1rw2A9 VAL 28 HG13 -0.00 -0.09 -0.14 -0.04 0.97 0.69 1rw2A9 VAL 28 HG23 -0.00 0.08 -0.15 -0.04 0.95 0.84 1rw2A9 THR 29 H -0.00 -0.10 -0.19 -0.55 8.28 7.45 1rw2A9 THR 29 HA -0.00 0.04 0.19 -0.75 4.39 3.86 1rw2A9 THR 29 HB -0.01 -0.16 0.03 -0.04 4.32 4.14 1rw2A9 THR 29 HG23 -0.01 0.02 -0.12 -0.04 1.22 1.07 1rw2A9 SER 30 H -0.00 0.17 -0.03 -0.55 8.46 8.05 1rw2A9 SER 30 HA -0.00 0.21 0.86 -0.75 4.49 4.80 1rw2A9 SER 30 HB2 0.00 -0.00 -0.02 -0.04 3.95 3.88 1rw2A9 SER 30 HB3 0.00 0.05 -0.14 -0.04 3.93 3.81 1rw2A9 VAL 31 H -0.01 0.24 0.03 -0.55 8.24 7.94 1rw2A9 VAL 31 HA -0.02 0.07 0.37 -0.75 4.13 3.79 1rw2A9 VAL 31 HB -0.02 -0.18 0.14 -0.04 2.12 2.02 1rw2A9 VAL 31 HG13 -0.04 0.01 -0.03 -0.04 0.97 0.87 1rw2A9 VAL 31 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 1rw2A9 GLY 32 H -0.02 0.01 0.41 -0.55 8.43 8.29 1rw2A9 GLY 32 HA2 -0.01 0.19 0.50 -0.51 4.01 4.18 1rw2A9 GLY 32 HA3 -0.02 0.01 0.29 -0.51 4.01 3.78 1rw2A9 SER 33 H -0.01 -0.00 0.20 -0.55 8.46 8.10 1rw2A9 SER 33 HA 0.01 0.02 0.33 -0.75 4.49 4.09 1rw2A9 SER 33 HB2 0.00 0.24 -0.04 -0.04 3.95 4.11 1rw2A9 SER 33 HB3 0.01 0.01 0.21 -0.04 3.93 4.12 1rw2A9 VAL 34 H -0.00 -0.28 -0.52 -0.55 8.24 6.89 1rw2A9 VAL 34 HA 0.02 0.13 0.51 -0.75 4.13 4.03 1rw2A9 VAL 34 HB 0.01 0.16 -0.18 -0.04 2.12 2.07 1rw2A9 VAL 34 HG13 0.00 0.05 -0.15 -0.04 0.97 0.83 1rw2A9 VAL 34 HG23 0.01 -0.01 0.01 -0.04 0.95 0.92 1rw2A9 ASN 35 H -0.00 -0.04 -0.06 -0.55 8.53 7.87 1rw2A9 ASN 35 HA 0.01 0.20 0.55 -0.75 4.76 4.76 1rw2A9 ASN 35 HB2 0.02 0.20 -0.34 -0.04 2.88 2.73 1rw2A9 ASN 35 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 1rw2A9 ASN 35 HD21 0.08 0.08 -0.06 -0.04 7.03 7.08 1rw2A9 ASN 35 HD22 0.05 0.03 -0.06 -0.04 7.74 7.71 1rw2A9 PRO 36 HA -0.13 0.15 0.52 -0.51 4.44 4.47 1rw2A9 PRO 36 HB2 -0.73 0.09 -0.01 -0.04 2.28 1.58 1rw2A9 PRO 36 HB3 -0.05 0.03 0.05 -0.04 2.02 2.00 1rw2A9 PRO 36 HG2 0.00 0.06 0.03 -0.04 2.03 2.09 1rw2A9 PRO 36 HG3 0.06 0.10 0.00 -0.04 2.03 2.15 1rw2A9 PRO 36 HD2 0.01 0.15 0.20 -0.04 3.68 4.00 1rw2A9 PRO 36 HD3 -0.01 0.17 0.07 -0.04 3.65 3.84 1rw2A9 ALA 37 H -0.02 0.20 -0.06 -0.55 8.40 7.97 1rw2A9 ALA 37 HA 0.02 0.12 0.51 -0.75 4.34 4.23 1rw2A9 ALA 37 HB3 0.14 0.04 0.10 -0.04 1.41 1.65 1rw2A9 GLU 38 H 0.02 0.11 -0.47 -0.55 8.60 7.71 1rw2A9 GLU 38 HA 0.01 0.07 0.24 -0.75 4.29 3.86 1rw2A9 GLU 38 HB2 -0.00 0.05 0.03 -0.04 2.09 2.13 1rw2A9 GLU 38 HB3 0.01 -0.04 0.02 -0.04 1.99 1.94 1rw2A9 GLU 38 HG2 -0.02 0.10 -0.08 -0.04 2.34 2.29 1rw2A9 GLU 38 HG3 -0.02 -0.00 -0.35 -0.04 2.34 1.92 1rw2A9 ASN 39 H -0.03 0.20 -0.84 -0.55 8.53 7.32 1rw2A9 ASN 39 HA -0.05 0.13 0.48 -0.75 4.76 4.57 1rw2A9 ASN 39 HB2 -0.06 0.07 0.07 -0.04 2.88 2.92 1rw2A9 ASN 39 HB3 -0.06 0.02 0.10 -0.04 2.79 2.82 1rw2A9 ASN 39 HD21 -0.03 -0.00 -0.01 -0.04 7.03 6.95 1rw2A9 ASN 39 HD22 -0.04 0.07 0.02 -0.04 7.74 7.75 1rw2A9 PHE 40 H 0.10 0.22 -0.05 -0.55 8.34 8.07 1rw2A9 PHE 40 HA -0.11 0.00 0.35 -0.75 4.62 4.10 1rw2A9 PHE 40 HB2 -0.15 0.25 -0.15 -0.04 3.15 3.05 1rw2A9 PHE 40 HB3 -0.11 0.03 0.15 -0.04 3.06 3.09 1rw2A9 PHE 40 HD2 -0.18 -0.02 -0.23 -0.04 7.28 6.81 1rw2A9 PHE 40 HE2 -0.63 0.02 -0.23 -0.04 7.38 6.49 1rw2A9 PHE 40 HZ 0.06 0.02 -0.08 -0.04 7.32 7.28 1rw2A9 ARG 41 H -0.26 0.44 -0.43 -0.55 8.46 7.66 1rw2A9 ARG 41 HA -0.98 0.01 0.27 -0.75 4.34 2.89 1rw2A9 ARG 41 HB2 -0.14 0.17 0.07 -0.04 1.90 1.96 1rw2A9 ARG 41 HB3 -0.15 0.02 -0.07 -0.04 1.80 1.56 1rw2A9 ARG 41 HG2 -0.17 0.03 -0.11 -0.04 1.67 1.37 1rw2A9 ARG 41 HG3 -0.05 0.04 -0.19 -0.04 1.67 1.42 1rw2A9 ARG 41 HD2 0.07 0.06 -0.08 -0.04 3.22 3.22 1rw2A9 ARG 41 HD3 0.10 -0.11 -0.22 -0.04 3.22 2.96 1rw2A9 VAL 42 H -0.16 0.41 -0.36 -0.55 8.24 7.59 1rw2A9 VAL 42 HA -0.07 0.03 0.41 -0.75 4.13 3.74 1rw2A9 VAL 42 HB -0.07 0.20 0.28 -0.04 2.12 2.49 1rw2A9 VAL 42 HG13 -0.04 -0.03 -0.12 -0.04 0.97 0.73 1rw2A9 VAL 42 HG23 -0.04 0.04 0.04 -0.04 0.95 0.95 1rw2A9 LEU 43 H -0.13 0.48 -0.14 -0.55 8.37 8.04 1rw2A9 LEU 43 HA -0.06 -0.09 0.39 -0.75 4.35 3.84 1rw2A9 LEU 43 HB2 -0.09 0.11 0.09 -0.04 1.64 1.71 1rw2A9 LEU 43 HB3 -0.05 -0.21 0.03 -0.04 1.64 1.37 1rw2A9 LEU 43 HG -0.04 -0.01 0.00 -0.04 1.64 1.54 1rw2A9 LEU 43 HD13 -0.04 0.03 -0.07 -0.04 0.93 0.82 1rw2A9 LEU 43 HD23 -0.02 -0.01 -0.09 -0.04 0.89 0.72 1rw2A9 VAL 44 H -0.32 0.48 -0.21 -0.55 8.24 7.65 1rw2A9 VAL 44 HA -0.19 0.09 0.36 -0.75 4.13 3.63 1rw2A9 VAL 44 HB -0.89 -0.05 0.01 -0.04 2.12 1.15 1rw2A9 VAL 44 HG13 -0.48 0.06 -0.13 -0.04 0.97 0.38 1rw2A9 VAL 44 HG23 -0.59 0.01 -0.07 -0.04 0.95 0.25 1rw2A9 LYS 45 H -0.13 0.41 -0.32 -0.55 8.42 7.83 1rw2A9 LYS 45 HA 0.23 0.08 0.67 -0.75 4.32 4.55 1rw2A9 LYS 45 HB2 0.09 -0.09 0.10 -0.04 1.87 1.93 1rw2A9 LYS 45 HB3 0.06 0.01 0.06 -0.04 1.79 1.88 1rw2A9 LYS 45 HG2 -0.04 0.08 0.21 -0.04 1.46 1.67 1rw2A9 LYS 45 HG3 0.00 -0.04 -0.27 -0.04 1.46 1.11 1rw2A9 LYS 45 HD2 -0.01 -0.06 -0.06 -0.04 1.69 1.51 1rw2A9 LYS 45 HD3 0.01 -0.04 -0.05 -0.04 1.68 1.57 1rw2A9 LYS 45 HE2 0.00 0.01 -0.14 -0.04 2.99 2.82 1rw2A9 LYS 45 HE3 -0.06 -0.06 -0.63 -0.04 2.99 2.19 1rw2A9 GLN 46 H -0.03 0.18 -0.37 -0.55 8.47 7.70 1rw2A9 GLN 46 HA 0.01 0.16 0.87 -0.75 4.36 4.65 1rw2A9 GLN 46 HB2 -0.02 0.00 0.14 -0.04 2.15 2.23 1rw2A9 GLN 46 HB3 -0.01 -0.29 0.24 -0.04 2.02 1.92 1rw2A9 GLN 46 HG2 -0.02 0.13 -0.05 -0.04 2.40 2.42 1rw2A9 GLN 46 HG3 -0.02 -0.10 0.00 -0.04 2.39 2.23 1rw2A9 GLN 46 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 1rw2A9 GLN 46 HE22 -0.00 -0.05 0.02 -0.04 7.69 7.61 1rw2A9 LYS 47 H 0.00 0.06 0.16 -0.55 8.42 8.08 1rw2A9 LYS 47 HA 0.01 0.25 0.72 -0.75 4.32 4.55 1rw2A9 LYS 47 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1rw2A9 LYS 47 HB3 0.01 0.00 0.03 -0.04 1.79 1.80 1rw2A9 LYS 47 HG2 0.00 -0.07 0.06 -0.04 1.46 1.41 1rw2A9 LYS 47 HG3 0.00 0.04 -0.28 -0.04 1.46 1.19 1rw2A9 LYS 47 HD2 0.01 0.00 0.01 -0.04 1.69 1.66 1rw2A9 LYS 47 HD3 0.00 -0.02 -0.01 -0.04 1.68 1.61 1rw2A9 LYS 47 HE2 0.01 0.02 0.01 -0.04 2.99 2.98 1rw2A9 LYS 47 HE3 0.00 -0.02 -0.00 -0.04 2.99 2.93 1rw2A9 LYS 48 H -0.01 -0.02 -0.03 -0.55 8.42 7.81 1rw2A9 LYS 48 HA -0.01 0.02 0.35 -0.75 4.32 3.92 1rw2A9 LYS 48 HB2 -0.03 0.02 0.15 -0.04 1.87 1.97 1rw2A9 LYS 48 HB3 -0.02 -0.02 0.06 -0.04 1.79 1.76 1rw2A9 LYS 48 HG2 -0.02 0.00 -0.00 -0.04 1.46 1.39 1rw2A9 LYS 48 HG3 -0.01 0.02 0.03 -0.04 1.46 1.45 1rw2A9 LYS 48 HD2 -0.01 0.03 0.01 -0.04 1.69 1.67 1rw2A9 LYS 48 HD3 -0.01 -0.08 0.05 -0.04 1.68 1.60 1rw2A9 LYS 48 HE2 -0.02 0.04 -0.03 -0.04 2.99 2.93 1rw2A9 LYS 48 HE3 -0.02 0.02 -0.05 -0.04 2.99 2.90 1rw2A9 ALA 49 H -0.03 0.10 0.02 -0.55 8.40 7.94 1rw2A9 ALA 49 HA -0.00 0.23 0.87 -0.75 4.34 4.69 1rw2A9 ALA 49 HB3 -0.02 -0.06 -0.05 -0.04 1.41 1.25 1rw2A9 SER 50 H 0.01 0.02 0.15 -0.55 8.46 8.09 1rw2A9 SER 50 HA 0.04 0.39 0.62 -0.75 4.49 4.78 1rw2A9 SER 50 HB2 0.09 -0.04 0.19 -0.04 3.95 4.15 1rw2A9 SER 50 HB3 0.05 0.19 0.12 -0.04 3.93 4.25 1rw2A9 PHE 51 H 0.17 0.31 0.17 -0.55 8.34 8.44 1rw2A9 PHE 51 HA -0.03 0.11 0.36 -0.75 4.62 4.31 1rw2A9 PHE 51 HB2 -0.10 0.17 0.14 -0.04 3.15 3.32 1rw2A9 PHE 51 HB3 0.07 -0.01 0.03 -0.04 3.06 3.12 1rw2A9 PHE 51 HD2 -0.26 0.00 -0.09 -0.04 7.28 6.89 1rw2A9 PHE 51 HE2 0.33 -0.02 -0.12 -0.04 7.38 7.54 1rw2A9 PHE 51 HZ 0.34 0.24 0.09 -0.04 7.32 7.95 1rw2A9 GLU 52 H 0.12 0.00 -0.56 -0.55 8.60 7.62 1rw2A9 GLU 52 HA 0.07 0.18 0.61 -0.75 4.29 4.39 1rw2A9 GLU 52 HB2 0.06 0.06 0.01 -0.04 2.09 2.19 1rw2A9 GLU 52 HB3 0.11 0.03 0.04 -0.04 1.99 2.13 1rw2A9 GLU 52 HG2 0.04 -0.20 0.09 -0.04 2.34 2.23 1rw2A9 GLU 52 HG3 0.02 0.08 -0.18 -0.04 2.34 2.22 1rw2A9 GLU 53 H 0.01 0.07 -0.01 -0.55 8.60 8.13 1rw2A9 GLU 53 HA -0.03 0.12 0.42 -0.75 4.29 4.04 1rw2A9 GLU 53 HB2 -0.01 0.05 0.12 -0.04 2.09 2.21 1rw2A9 GLU 53 HB3 -0.01 -0.10 0.15 -0.04 1.99 2.00 1rw2A9 GLU 53 HG2 -0.02 0.01 -0.25 -0.04 2.34 2.04 1rw2A9 GLU 53 HG3 -0.03 0.00 0.02 -0.04 2.34 2.30 1rw2A9 ALA 54 H -0.02 0.53 -0.26 -0.55 8.40 8.11 1rw2A9 ALA 54 HA 0.01 0.06 0.40 -0.75 4.34 4.05 1rw2A9 ALA 54 HB3 0.01 0.04 -0.02 -0.04 1.41 1.40 1rw2A9 SER 55 H -0.11 0.36 -0.33 -0.55 8.46 7.84 1rw2A9 SER 55 HA -0.78 -0.01 0.40 -0.75 4.49 3.34 1rw2A9 SER 55 HB2 -0.28 0.10 0.17 -0.04 3.95 3.91 1rw2A9 SER 55 HB3 -0.51 -0.06 0.08 -0.04 3.93 3.40 1rw2A9 ASN 56 H -0.16 0.36 -0.62 -0.55 8.53 7.57 1rw2A9 ASN 56 HA -0.26 0.02 0.41 -0.75 4.76 4.18 1rw2A9 ASN 56 HB2 -0.09 0.03 0.26 -0.04 2.88 3.04 1rw2A9 ASN 56 HB3 -0.10 -0.03 -0.02 -0.04 2.79 2.60 1rw2A9 ASN 56 HD21 -0.03 -0.06 -0.12 -0.04 7.03 6.77 1rw2A9 ASN 56 HD22 -0.04 -0.12 -0.29 -0.04 7.74 7.25 1rw2A9 GLN 57 H -0.10 0.57 -0.13 -0.55 8.47 8.26 1rw2A9 GLN 57 HA -0.07 0.04 0.49 -0.75 4.36 4.07 1rw2A9 GLN 57 HB2 -0.04 0.06 0.12 -0.04 2.15 2.25 1rw2A9 GLN 57 HB3 -0.03 0.07 0.10 -0.04 2.02 2.12 1rw2A9 GLN 57 HG2 -0.02 -0.05 -0.03 -0.04 2.40 2.26 1rw2A9 GLN 57 HG3 -0.03 -0.01 0.06 -0.04 2.39 2.38 1rw2A9 GLN 57 HE21 -0.02 0.01 -0.01 -0.04 6.97 6.90 1rw2A9 GLN 57 HE22 -0.02 0.01 -0.03 -0.04 7.69 7.61 1rw2A9 LEU 58 H -0.18 0.40 -0.39 -0.55 8.37 7.66 1rw2A9 LEU 58 HA -0.09 0.03 0.49 -0.75 4.35 4.02 1rw2A9 LEU 58 HB2 -0.32 0.07 0.16 -0.04 1.64 1.51 1rw2A9 LEU 58 HB3 -0.41 0.11 0.16 -0.04 1.64 1.45 1rw2A9 LEU 58 HG 0.01 -0.05 0.13 -0.04 1.64 1.69 1rw2A9 LEU 58 HD13 -0.31 -0.00 -0.01 -0.04 0.93 0.56 1rw2A9 LEU 58 HD23 -0.02 -0.01 -0.06 -0.04 0.89 0.76 1rw2A9 ILE 59 H -0.50 0.72 0.04 -0.55 8.25 7.97 1rw2A9 ILE 59 HA -0.38 0.03 0.37 -0.75 4.18 3.44 1rw2A9 ILE 59 HB -0.51 0.07 0.04 -0.04 1.89 1.44 1rw2A9 ILE 59 HG12 -4.02 -0.04 0.05 -0.04 1.49 -2.56 1rw2A9 ILE 59 HG13 -1.38 0.08 0.18 -0.04 1.21 0.05 1rw2A9 ILE 59 HG23 -0.48 -0.00 -0.03 -0.04 0.93 0.38 1rw2A9 ILE 59 HD13 -0.71 -0.02 -0.06 -0.04 0.88 0.04 1rw2A9 ASN 60 H -0.21 0.51 -0.29 -0.55 8.53 8.00 1rw2A9 ASN 60 HA -0.11 0.04 0.38 -0.75 4.76 4.32 1rw2A9 ASN 60 HB2 -0.08 0.03 0.24 -0.04 2.88 3.03 1rw2A9 ASN 60 HB3 -0.05 -0.04 -0.02 -0.04 2.79 2.63 1rw2A9 ASN 60 HD21 -0.08 -0.08 -0.23 -0.04 7.03 6.60 1rw2A9 ASN 60 HD22 -0.08 -0.07 -0.08 -0.04 7.74 7.47 1rw2A9 HIS 61 H 0.05 0.61 -0.24 -0.55 8.41 8.29 1rw2A9 HIS 61 HA -0.04 0.00 0.47 -0.75 4.63 4.31 1rw2A9 HIS 61 HB2 -0.04 -0.06 0.14 -0.04 3.26 3.26 1rw2A9 HIS 61 HB3 -0.06 0.29 0.28 -0.04 3.20 3.67 1rw2A9 HIS 61 HD2 -0.06 -0.02 -0.01 -0.04 6.97 6.84 1rw2A9 HIS 61 HE1 -0.04 -0.03 -0.09 -0.04 7.75 7.54 1rw2A9 ILE 62 H 0.05 0.47 -0.36 -0.55 8.25 7.86 1rw2A9 ILE 62 HA -0.11 -0.05 0.42 -0.75 4.18 3.68 1rw2A9 ILE 62 HB -0.04 0.25 0.21 -0.04 1.89 2.27 1rw2A9 ILE 62 HG12 0.35 0.26 0.07 -0.04 1.49 2.13 1rw2A9 ILE 62 HG13 0.19 -0.07 -0.04 -0.04 1.21 1.25 1rw2A9 ILE 62 HG23 0.08 -0.02 -0.04 -0.04 0.93 0.92 1rw2A9 ILE 62 HD13 0.15 -0.05 0.04 -0.04 0.88 0.98 1rw2A9 GLU 63 H -0.11 0.38 -0.43 -0.55 8.60 7.90 1rw2A9 GLU 63 HA -0.17 0.05 0.50 -0.75 4.29 3.91 1rw2A9 GLU 63 HB2 -0.10 0.20 0.21 -0.04 2.09 2.37 1rw2A9 GLU 63 HB3 -0.10 -0.04 -0.01 -0.04 1.99 1.80 1rw2A9 GLU 63 HG2 -0.10 -0.02 -0.04 -0.04 2.34 2.13 1rw2A9 GLU 63 HG3 -0.13 0.26 -0.08 -0.04 2.34 2.35 1rw2A9 GLN 64 H -0.10 0.51 -0.04 -0.55 8.47 8.29 1rw2A9 GLN 64 HA -0.08 0.05 0.42 -0.75 4.36 4.00 1rw2A9 GLN 64 HB2 -0.05 0.01 0.14 -0.04 2.15 2.21 1rw2A9 GLN 64 HB3 -0.08 0.14 0.21 -0.04 2.02 2.24 1rw2A9 GLN 64 HG2 -0.02 -0.03 -0.17 -0.04 2.40 2.14 1rw2A9 GLN 64 HG3 -0.03 -0.00 0.04 -0.04 2.39 2.36 1rw2A9 GLN 64 HE21 -0.01 0.00 -0.00 -0.04 6.97 6.92 1rw2A9 GLN 64 HE22 -0.00 -0.02 -0.00 -0.04 7.69 7.63 1rw2A9 PHE 65 H -0.08 0.54 -0.18 -0.55 8.34 8.08 1rw2A9 PHE 65 HA -0.03 -0.04 0.44 -0.75 4.62 4.23 1rw2A9 PHE 65 HB2 -0.12 -0.10 0.05 -0.04 3.15 2.93 1rw2A9 PHE 65 HB3 -0.30 0.10 0.15 -0.04 3.06 2.96 1rw2A9 PHE 65 HD2 -0.00 -0.03 -0.01 -0.04 7.28 7.19 1rw2A9 PHE 65 HE2 -0.10 0.13 -0.04 -0.04 7.38 7.33 1rw2A9 PHE 65 HZ 0.13 -0.11 -0.07 -0.04 7.32 7.23 1rw2A9 LEU 66 H -0.61 0.65 -0.15 -0.55 8.37 7.72 1rw2A9 LEU 66 HA -1.21 -0.06 0.31 -0.75 4.35 2.64 1rw2A9 LEU 66 HB2 -0.38 0.05 0.22 -0.04 1.64 1.49 1rw2A9 LEU 66 HB3 -0.34 -0.05 0.05 -0.04 1.64 1.26 1rw2A9 LEU 66 HG -0.74 0.07 0.09 -0.04 1.64 1.02 1rw2A9 LEU 66 HD13 -0.37 -0.02 -0.06 -0.04 0.93 0.44 1rw2A9 LEU 66 HD23 -0.59 -0.03 0.04 -0.04 0.89 0.27 1rw2A9 ASP 67 H -0.24 0.15 -1.04 -0.55 8.40 6.72 1rw2A9 ASP 67 HA -0.13 -0.01 0.66 -0.75 4.63 4.40 1rw2A9 ASP 67 HB2 -0.10 -0.01 0.10 -0.04 2.71 2.66 1rw2A9 ASP 67 HB3 -0.08 0.19 0.21 -0.04 2.70 2.98 1rw2A9 THR 68 H -0.09 0.34 0.08 -0.55 8.28 8.06 1rw2A9 THR 68 HA -0.02 0.01 0.50 -0.75 4.39 4.13 1rw2A9 THR 68 HB 0.08 0.06 0.22 -0.04 4.32 4.63 1rw2A9 THR 68 HG23 0.24 -0.01 -0.00 -0.04 1.22 1.40 1rw2A9 ASN 69 H 0.00 0.03 0.18 -0.55 8.53 8.21 1rw2A9 ASN 69 HA -0.05 0.29 0.85 -0.75 4.76 5.10 1rw2A9 ASN 69 HB2 -0.03 -0.05 0.09 -0.04 2.88 2.86 1rw2A9 ASN 69 HB3 -0.05 -0.03 0.16 -0.04 2.79 2.83 1rw2A9 ASN 69 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.93 1rw2A9 ASN 69 HD22 -0.03 0.03 0.00 -0.04 7.74 7.70 1rw2A9 GLU 70 H 0.05 0.05 0.00 -0.55 8.60 8.16 1rw2A9 GLU 70 HA -0.11 0.09 0.61 -0.75 4.29 4.13 1rw2A9 GLU 70 HB2 -0.15 -0.01 0.06 -0.04 2.09 1.96 1rw2A9 GLU 70 HB3 -0.36 -0.01 0.09 -0.04 1.99 1.67 1rw2A9 GLU 70 HG2 0.02 -0.14 0.13 -0.04 2.34 2.31 1rw2A9 GLU 70 HG3 0.06 0.04 0.06 -0.04 2.34 2.46 1rw2A9 THR 71 H -0.21 0.19 0.22 -0.55 8.28 7.93 1rw2A9 THR 71 HA -0.04 0.21 0.86 -0.75 4.39 4.66 1rw2A9 THR 71 HB -1.87 -0.05 0.09 -0.04 4.32 2.45 1rw2A9 THR 71 HG23 -0.37 0.05 -0.06 -0.04 1.22 0.80 1rw2A9 PRO 72 HA -0.03 0.12 0.43 -0.51 4.44 4.45 1rw2A9 PRO 72 HB2 -0.51 0.04 -0.07 -0.04 2.28 1.70 1rw2A9 PRO 72 HB3 -0.11 0.09 0.09 -0.04 2.02 2.06 1rw2A9 PRO 72 HG2 -0.37 0.08 0.06 -0.04 2.03 1.76 1rw2A9 PRO 72 HG3 -0.17 0.10 0.10 -0.04 2.03 2.02 1rw2A9 PRO 72 HD2 -0.45 0.05 0.04 -0.04 3.68 3.28 1rw2A9 PRO 72 HD3 -0.24 0.09 0.23 -0.04 3.65 3.69 1rw2A9 TYR 73 H -0.35 0.11 -0.80 -0.55 8.29 6.70 1rw2A9 TYR 73 HA -0.24 0.11 0.51 -0.75 4.56 4.18 1rw2A9 TYR 73 HB2 -0.81 0.19 -0.14 -0.04 3.06 2.26 1rw2A9 TYR 73 HB3 -0.83 0.01 -0.02 -0.04 2.98 2.10 1rw2A9 TYR 73 HD2 0.01 0.07 -0.22 -0.04 7.15 6.97 1rw2A9 TYR 73 HE2 0.01 0.03 -0.06 -0.04 6.85 6.79 1rw2A9 PHE 74 H 0.19 0.39 -0.18 -0.55 8.34 8.19 1rw2A9 PHE 74 HA 0.13 0.14 0.55 -0.75 4.62 4.69 1rw2A9 PHE 74 HB2 0.44 0.01 0.10 -0.04 3.15 3.66 1rw2A9 PHE 74 HB3 0.36 0.04 0.17 -0.04 3.06 3.59 1rw2A9 PHE 74 HD2 0.17 -0.19 0.03 -0.04 7.28 7.25 1rw2A9 PHE 74 HE2 0.10 0.01 -0.06 -0.04 7.38 7.39 1rw2A9 PHE 74 HZ 0.07 0.03 -0.03 -0.04 7.32 7.34 1rw2A9 MET 75 H 0.60 0.35 -0.07 -0.55 8.47 8.80 1rw2A9 MET 75 HA -0.16 0.17 0.60 -0.75 4.52 4.37 1rw2A9 MET 75 HB2 0.05 0.05 -0.05 -0.04 2.15 2.16 1rw2A9 MET 75 HB3 -0.07 0.06 0.06 -0.04 2.03 2.05 1rw2A9 MET 75 HG2 0.68 0.02 0.03 -0.04 2.63 3.32 1rw2A9 MET 75 HG3 0.35 -0.04 0.09 -0.04 2.56 2.92 1rw2A9 MET 75 HE3 0.08 0.04 -0.04 -0.04 2.10 2.14 1rw2A9 LYS 76 H 0.09 0.15 -0.36 -0.55 8.42 7.75 1rw2A9 LYS 76 HA 0.04 0.10 0.46 -0.75 4.32 4.17 1rw2A9 LYS 76 HB2 0.07 0.15 0.14 -0.04 1.87 2.19 1rw2A9 LYS 76 HB3 0.01 -0.03 0.15 -0.04 1.79 1.89 1rw2A9 LYS 76 HG2 0.03 -0.09 0.07 -0.04 1.46 1.43 1rw2A9 LYS 76 HG3 0.04 0.04 0.00 -0.04 1.46 1.51 1rw2A9 LYS 76 HD2 -0.01 -0.11 -0.04 -0.04 1.69 1.49 1rw2A9 LYS 76 HD3 0.00 0.01 -0.06 -0.04 1.68 1.59 1rw2A9 LYS 76 HE2 -0.20 0.15 -0.03 -0.04 2.99 2.87 1rw2A9 LYS 76 HE3 -0.02 -0.06 -0.37 -0.04 2.99 2.50 1rw2A9 SER 77 H -0.04 0.14 -0.75 -0.55 8.46 7.26 1rw2A9 SER 77 HA 0.03 -0.02 0.54 -0.75 4.49 4.29 1rw2A9 SER 77 HB2 0.08 -0.05 0.09 -0.04 3.95 4.04 1rw2A9 SER 77 HB3 -0.14 0.19 0.27 -0.04 3.93 4.21 1rw2A9 ILE 78 H 0.11 0.46 -0.16 -0.55 8.25 8.12 1rw2A9 ILE 78 HA 0.16 0.03 0.37 -0.75 4.18 3.99 1rw2A9 ILE 78 HB 0.01 0.03 0.19 -0.04 1.89 2.08 1rw2A9 ILE 78 HG12 -0.08 0.06 -0.10 -0.04 1.49 1.32 1rw2A9 ILE 78 HG13 -0.01 -0.01 0.00 -0.04 1.21 1.15 1rw2A9 ILE 78 HG23 -0.01 0.04 -0.14 -0.04 0.93 0.79 1rw2A9 ILE 78 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1rw2A9 ASP 79 H 0.05 0.31 -0.64 -0.55 8.40 7.57 1rw2A9 ASP 79 HA 0.03 0.07 0.39 -0.75 4.63 4.37 1rw2A9 ASP 79 HB2 0.04 0.06 0.21 -0.04 2.71 2.98 1rw2A9 ASP 79 HB3 0.04 -0.08 -0.01 -0.04 2.70 2.62 1rw2A9 CYS 80 H 0.07 0.49 -0.16 -0.55 8.50 8.36 1rw2A9 CYS 80 HA 0.10 -0.09 0.50 -0.75 4.58 4.33 1rw2A9 CYS 80 HB2 0.13 -0.13 0.07 -0.04 2.97 2.99 1rw2A9 CYS 80 HB3 0.13 0.09 0.22 -0.04 2.97 3.37 1rw2A9 ILE 81 H 0.07 0.67 -0.14 -0.55 8.25 8.29 1rw2A9 ILE 81 HA -0.39 -0.03 0.37 -0.75 4.18 3.37 1rw2A9 ILE 81 HB -0.01 0.27 0.17 -0.04 1.89 2.27 1rw2A9 ILE 81 HG12 -0.12 0.03 -0.03 -0.04 1.49 1.33 1rw2A9 ILE 81 HG13 -0.79 -0.09 -0.01 -0.04 1.21 0.28 1rw2A9 ILE 81 HG23 -0.10 -0.00 -0.16 -0.04 0.93 0.63 1rw2A9 ILE 81 HD13 0.27 0.02 -0.10 -0.04 0.88 1.02 1rw2A9 ARG 82 H 0.02 0.51 -0.33 -0.55 8.46 8.10 1rw2A9 ARG 82 HA -0.03 -0.00 0.37 -0.75 4.34 3.92 1rw2A9 ARG 82 HB2 0.03 0.04 0.28 -0.04 1.90 2.21 1rw2A9 ARG 82 HB3 0.03 -0.06 0.01 -0.04 1.80 1.73 1rw2A9 ARG 82 HG2 0.02 -0.03 0.02 -0.04 1.67 1.63 1rw2A9 ARG 82 HG3 0.01 -0.05 0.07 -0.04 1.67 1.66 1rw2A9 ARG 82 HD2 0.00 -0.03 0.01 -0.04 3.22 3.16 1rw2A9 ARG 82 HD3 0.01 -0.03 -0.24 -0.04 3.22 2.92 1rw2A9 ALA 83 H 0.09 0.35 -0.47 -0.55 8.40 7.83 1rw2A9 ALA 83 HA 0.14 0.03 0.43 -0.75 4.34 4.18 1rw2A9 ALA 83 HB3 0.22 0.01 0.11 -0.04 1.41 1.71 1rw2A9 PHE 84 H 0.23 0.56 0.04 -0.55 8.34 8.62 1rw2A9 PHE 84 HA 0.49 0.01 0.40 -0.75 4.62 4.76 1rw2A9 PHE 84 HB2 -0.57 -0.06 0.09 -0.04 3.15 2.57 1rw2A9 PHE 84 HB3 -0.44 0.03 0.12 -0.04 3.06 2.74 1rw2A9 PHE 84 HD2 -0.18 0.07 0.06 -0.04 7.28 7.19 1rw2A9 PHE 84 HE2 -0.46 -0.04 -0.28 -0.04 7.38 6.56 1rw2A9 PHE 84 HZ -0.64 0.01 0.08 -0.04 7.32 6.73 1rw2A9 ARG 85 H -0.22 0.35 -0.64 -0.55 8.46 7.40 1rw2A9 ARG 85 HA -1.11 -0.00 0.40 -0.75 4.34 2.87 1rw2A9 ARG 85 HB2 -0.17 0.13 0.21 -0.04 1.90 2.03 1rw2A9 ARG 85 HB3 -0.10 -0.02 -0.01 -0.04 1.80 1.63 1rw2A9 ARG 85 HG2 -0.78 -0.09 -0.02 -0.04 1.67 0.73 1rw2A9 ARG 85 HG3 -0.57 0.22 -0.09 -0.04 1.67 1.18 1rw2A9 ARG 85 HD2 -0.01 -0.02 -0.12 -0.04 3.22 3.02 1rw2A9 ARG 85 HD3 -0.05 -0.02 -0.16 -0.04 3.22 2.95 1rw2A9 GLU 86 H -0.02 0.51 0.03 -0.55 8.60 8.58 1rw2A9 GLU 86 HA 0.03 0.04 0.41 -0.75 4.29 4.01 1rw2A9 GLU 86 HB2 0.07 0.08 0.12 -0.04 2.09 2.31 1rw2A9 GLU 86 HB3 0.04 -0.02 0.05 -0.04 1.99 2.01 1rw2A9 GLU 86 HG2 0.02 -0.03 0.06 -0.04 2.34 2.35 1rw2A9 GLU 86 HG3 0.02 0.11 0.15 -0.04 2.34 2.58 1rw2A9 GLU 87 H 0.18 0.35 -0.33 -0.55 8.60 8.25 1rw2A9 GLU 87 HA 0.27 0.07 0.38 -0.75 4.29 4.26 1rw2A9 GLU 87 HB2 0.59 0.08 0.10 -0.04 2.09 2.82 1rw2A9 GLU 87 HB3 0.87 -0.03 -0.10 -0.04 1.99 2.69 1rw2A9 GLU 87 HG2 0.20 -0.07 -0.07 -0.04 2.34 2.36 1rw2A9 GLU 87 HG3 0.43 0.01 -0.03 -0.04 2.34 2.71 1rw2A9 ALA 88 H 0.23 0.58 -0.23 -0.55 8.40 8.44 1rw2A9 ALA 88 HA -0.69 -0.02 0.28 -0.75 4.34 3.15 1rw2A9 ALA 88 HB3 0.07 0.08 0.13 -0.04 1.41 1.64 1rw2A9 ILE 89 H 0.03 0.43 -0.26 -0.55 8.25 7.90 1rw2A9 ILE 89 HA -0.00 -0.05 0.39 -0.75 4.18 3.76 1rw2A9 ILE 89 HB 0.03 0.08 0.14 -0.04 1.89 2.10 1rw2A9 ILE 89 HG12 0.01 -0.03 0.09 -0.04 1.49 1.51 1rw2A9 ILE 89 HG13 0.00 0.00 0.05 -0.04 1.21 1.22 1rw2A9 ILE 89 HG23 -0.01 0.06 -0.10 -0.04 0.93 0.85 1rw2A9 ILE 89 HD13 -0.02 -0.01 0.07 -0.04 0.88 0.89 1rw2A9 LYS 90 H -0.01 0.34 -0.40 -0.55 8.42 7.79 1rw2A9 LYS 90 HA -0.12 0.08 0.65 -0.75 4.32 4.17 1rw2A9 LYS 90 HB2 -0.19 0.10 0.11 -0.04 1.87 1.84 1rw2A9 LYS 90 HB3 -0.26 -0.05 0.11 -0.04 1.79 1.55 1rw2A9 LYS 90 HG2 -0.03 0.17 0.07 -0.04 1.46 1.63 1rw2A9 LYS 90 HG3 -0.06 -0.05 0.01 -0.04 1.46 1.32 1rw2A9 LYS 90 HD2 -0.07 0.02 -0.09 -0.04 1.69 1.51 1rw2A9 LYS 90 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1rw2A9 LYS 90 HE2 -0.13 0.02 0.06 -0.04 2.99 2.90 1rw2A9 LYS 90 HE3 -0.07 -0.03 0.02 -0.04 2.99 2.87 1rw2A9 PHE 91 H -0.04 0.31 -0.25 -0.55 8.34 7.81 1rw2A9 PHE 91 HA -0.09 0.18 0.81 -0.75 4.62 4.76 1rw2A9 PHE 91 HB2 -0.66 -0.00 -0.08 -0.04 3.15 2.36 1rw2A9 PHE 91 HB3 -0.39 -0.12 0.11 -0.04 3.06 2.61 1rw2A9 PHE 91 HD2 0.08 -0.01 -0.06 -0.04 7.28 7.25 1rw2A9 PHE 91 HE2 0.05 0.05 -0.03 -0.04 7.38 7.41 1rw2A9 PHE 91 HZ 0.01 0.00 -0.21 -0.04 7.32 7.08 1rw2A9 SER 92 H -0.07 0.20 -0.46 -0.55 8.46 7.59 1rw2A9 SER 92 HA -0.03 -0.02 0.31 -0.75 4.49 4.00 1rw2A9 SER 92 HB2 0.00 0.10 -0.07 -0.04 3.95 3.93 1rw2A9 SER 92 HB3 -0.00 -0.11 0.11 -0.04 3.93 3.89 1rw2A9 GLU 93 H -0.04 0.31 -0.17 -0.55 8.60 8.15 1rw2A9 GLU 93 HA 0.05 0.06 0.68 -0.75 4.29 4.32 1rw2A9 GLU 93 HB2 -0.43 0.06 -0.08 -0.04 2.09 1.60 1rw2A9 GLU 93 HB3 0.16 -0.20 0.01 -0.04 1.99 1.92 1rw2A9 GLU 93 HG2 -0.08 0.53 -0.31 -0.04 2.34 2.44 1rw2A9 GLU 93 HG3 0.05 -0.12 -0.08 -0.04 2.34 2.16 1rw2A9 GLU 94 H 0.07 0.21 0.01 -0.55 8.60 8.35 1rw2A9 GLU 94 HA 0.15 0.24 0.53 -0.75 4.29 4.46 1rw2A9 GLU 94 HB2 0.04 0.08 -0.38 -0.04 2.09 1.79 1rw2A9 GLU 94 HB3 0.04 0.01 -0.28 -0.04 1.99 1.71 1rw2A9 GLU 94 HG2 0.07 -0.02 -0.01 -0.04 2.34 2.34 1rw2A9 GLU 94 HG3 0.04 0.07 -0.00 -0.04 2.34 2.40 1rw2A9 GLN 95 H 0.12 0.13 0.03 -0.55 8.47 8.20 1rw2A9 GLN 95 HA 0.13 0.14 0.38 -0.75 4.36 4.26 1rw2A9 GLN 95 HB2 0.10 0.06 -0.00 -0.04 2.15 2.27 1rw2A9 GLN 95 HB3 0.09 0.08 0.10 -0.04 2.02 2.24 1rw2A9 GLN 95 HG2 0.11 -0.08 0.08 -0.04 2.40 2.47 1rw2A9 GLN 95 HG3 0.14 0.02 -0.10 -0.04 2.39 2.41 1rw2A9 GLN 95 HE21 0.11 -0.04 -0.03 -0.04 6.97 6.96 1rw2A9 GLN 95 HE22 0.07 0.05 -0.01 -0.04 7.69 7.76 1rw2A9 ARG 96 H 0.23 0.08 -0.39 -0.55 8.46 7.82 1rw2A9 ARG 96 HA 0.23 0.07 0.29 -0.75 4.34 4.17 1rw2A9 ARG 96 HB2 0.38 -0.05 -0.05 -0.04 1.90 2.14 1rw2A9 ARG 96 HB3 0.67 0.13 -0.15 -0.04 1.80 2.41 1rw2A9 ARG 96 HG2 0.23 -0.05 -0.03 -0.04 1.67 1.77 1rw2A9 ARG 96 HG3 0.54 0.04 -0.15 -0.04 1.67 2.06 1rw2A9 ARG 96 HD2 0.02 0.04 0.08 -0.04 3.22 3.33 1rw2A9 ARG 96 HD3 0.20 0.05 0.00 -0.04 3.22 3.43 1rw2A9 PHE 97 H 0.43 0.21 -0.77 -0.55 8.34 7.66 1rw2A9 PHE 97 HA 0.75 0.11 0.46 -0.75 4.62 5.18 1rw2A9 PHE 97 HB2 0.12 0.11 0.12 -0.04 3.15 3.46 1rw2A9 PHE 97 HB3 0.13 0.02 0.10 -0.04 3.06 3.27 1rw2A9 PHE 97 HD2 0.04 -0.03 -0.20 -0.04 7.28 7.04 1rw2A9 PHE 97 HE2 -0.04 0.04 -0.08 -0.04 7.38 7.25 1rw2A9 PHE 97 HZ -0.05 0.05 -0.04 -0.04 7.32 7.24 1rw2A9 ASN 98 H 0.34 0.43 0.00 -0.55 8.53 8.76 1rw2A9 ASN 98 HA 0.29 0.03 0.37 -0.75 4.76 4.69 1rw2A9 ASN 98 HB2 0.13 0.01 0.07 -0.04 2.88 3.04 1rw2A9 ASN 98 HB3 0.12 -0.07 0.08 -0.04 2.79 2.88 1rw2A9 ASN 98 HD21 0.11 -0.02 -0.26 -0.04 7.03 6.82 1rw2A9 ASN 98 HD22 0.11 -0.06 0.01 -0.04 7.74 7.76 1rw2A9 ASN 99 H 0.25 0.31 -0.66 -0.55 8.53 7.89 1rw2A9 ASN 99 HA 0.12 0.09 0.50 -0.75 4.76 4.71 1rw2A9 ASN 99 HB2 0.12 0.09 -0.01 -0.04 2.88 3.04 1rw2A9 ASN 99 HB3 0.13 0.01 0.07 -0.04 2.79 2.96 1rw2A9 ASN 99 HD21 0.06 -0.00 0.04 -0.04 7.03 7.09 1rw2A9 ASN 99 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1rw2A9 PHE 100 H 0.22 0.58 -0.05 -0.55 8.34 8.53 1rw2A9 PHE 100 HA -0.15 0.02 0.39 -0.75 4.62 4.13 1rw2A9 PHE 100 HB2 -0.64 0.05 0.16 -0.04 3.15 2.69 1rw2A9 PHE 100 HB3 -0.52 0.10 0.19 -0.04 3.06 2.78 1rw2A9 PHE 100 HD2 -1.08 -0.03 -0.06 -0.04 7.28 6.08 1rw2A9 PHE 100 HE2 -0.31 -0.01 -0.06 -0.04 7.38 6.96 1rw2A9 PHE 100 HZ -0.15 -0.03 -0.16 -0.04 7.32 6.94 1rw2A9 LEU 101 H 0.30 0.56 -0.24 -0.55 8.37 8.44 1rw2A9 LEU 101 HA 0.21 0.09 0.36 -0.75 4.35 4.25 1rw2A9 LEU 101 HB2 0.37 0.13 0.02 -0.04 1.64 2.11 1rw2A9 LEU 101 HB3 0.28 -0.06 0.05 -0.04 1.64 1.87 1rw2A9 LEU 101 HG 0.18 -0.17 -0.07 -0.04 1.64 1.54 1rw2A9 LEU 101 HD13 0.11 0.06 0.10 -0.04 0.93 1.16 1rw2A9 LEU 101 HD23 0.33 0.04 -0.39 -0.04 0.89 0.83 1rw2A9 LYS 102 H 0.19 0.48 -0.22 -0.55 8.42 8.31 1rw2A9 LYS 102 HA 0.13 0.05 0.51 -0.75 4.32 4.25 1rw2A9 LYS 102 HB2 0.11 0.17 0.18 -0.04 1.87 2.28 1rw2A9 LYS 102 HB3 0.09 -0.05 0.13 -0.04 1.79 1.91 1rw2A9 LYS 102 HG2 0.14 0.11 0.18 -0.04 1.46 1.84 1rw2A9 LYS 102 HG3 0.09 -0.04 0.07 -0.04 1.46 1.53 1rw2A9 LYS 102 HD2 0.14 -0.04 -0.15 -0.04 1.69 1.59 1rw2A9 LYS 102 HD3 0.11 -0.08 0.02 -0.04 1.68 1.69 1rw2A9 LYS 102 HE2 0.09 -0.01 0.10 -0.04 2.99 3.13 1rw2A9 LYS 102 HE3 0.10 0.02 0.01 -0.04 2.99 3.08 1rw2A9 ALA 103 H 0.13 0.35 -0.53 -0.55 8.40 7.80 1rw2A9 ALA 103 HA 0.05 0.07 0.61 -0.75 4.34 4.32 1rw2A9 ALA 103 HB3 -0.00 -0.02 0.05 -0.04 1.41 1.39 1rw2A9 LEU 104 H 0.18 0.66 -0.01 -0.55 8.37 8.66 1rw2A9 LEU 104 HA 0.10 0.05 0.42 -0.75 4.35 4.17 1rw2A9 LEU 104 HB2 0.38 -0.05 0.04 -0.04 1.64 1.97 1rw2A9 LEU 104 HB3 0.37 0.01 0.14 -0.04 1.64 2.13 1rw2A9 LEU 104 HG 0.27 0.13 0.30 -0.04 1.64 2.31 1rw2A9 LEU 104 HD13 0.39 -0.00 -0.23 -0.04 0.93 1.05 1rw2A9 LEU 104 HD23 0.33 -0.02 -0.14 -0.04 0.89 1.01 1rw2A9 GLN 105 H 0.19 0.48 -0.19 -0.55 8.47 8.40 1rw2A9 GLN 105 HA 0.21 0.06 0.42 -0.75 4.36 4.29 1rw2A9 GLN 105 HB2 0.20 0.00 0.09 -0.04 2.15 2.41 1rw2A9 GLN 105 HB3 0.16 0.22 0.22 -0.04 2.02 2.57 1rw2A9 GLN 105 HG2 0.14 -0.03 -0.03 -0.04 2.40 2.44 1rw2A9 GLN 105 HG3 0.08 0.04 -0.30 -0.04 2.39 2.16 1rw2A9 GLN 105 HE21 -0.00 -0.04 -0.48 -0.04 6.97 6.40 1rw2A9 GLN 105 HE22 -0.17 0.04 -0.12 -0.04 7.69 7.40 1rw2A9 GLU 106 H 0.09 0.44 -0.21 -0.55 8.60 8.37 1rw2A9 GLU 106 HA 0.02 0.00 0.37 -0.75 4.29 3.93 1rw2A9 GLU 106 HB2 0.02 -0.08 0.11 -0.04 2.09 2.10 1rw2A9 GLU 106 HB3 0.04 0.16 0.24 -0.04 1.99 2.39 1rw2A9 GLU 106 HG2 0.04 0.03 0.31 -0.04 2.34 2.68 1rw2A9 GLU 106 HG3 0.02 0.00 -0.21 -0.04 2.34 2.11 1rw2A9 LYS 107 H 0.06 0.31 -0.81 -0.55 8.42 7.43 1rw2A9 LYS 107 HA 0.01 -0.03 0.44 -0.75 4.32 3.98 1rw2A9 LYS 107 HB2 0.02 0.22 0.15 -0.04 1.87 2.22 1rw2A9 LYS 107 HB3 0.05 0.20 0.12 -0.04 1.79 2.12 1rw2A9 LYS 107 HG2 -0.02 -0.03 -0.07 -0.04 1.46 1.30 1rw2A9 LYS 107 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.34 1rw2A9 LYS 107 HD2 -0.07 -0.05 -0.05 -0.04 1.69 1.49 1rw2A9 LYS 107 HD3 -0.05 -0.03 -0.05 -0.04 1.68 1.50 1rw2A9 LYS 107 HE2 -0.11 -0.06 -0.06 -0.04 2.99 2.71 1rw2A9 LYS 107 HE3 -0.01 0.10 -0.02 -0.04 2.99 3.02 1rw2A9 VAL 108 H 0.12 0.45 -0.00 -0.55 8.24 8.25 1rw2A9 VAL 108 HA 0.08 0.03 0.31 -0.75 4.13 3.80 1rw2A9 VAL 108 HB 0.22 -0.04 0.01 -0.04 2.12 2.26 1rw2A9 VAL 108 HG13 0.36 -0.03 0.09 -0.04 0.97 1.34 1rw2A9 VAL 108 HG23 0.05 0.02 -0.13 -0.04 0.95 0.85 1rw2A9 GLU 109 H 0.01 0.28 -0.67 -0.55 8.60 7.67 1rw2A9 GLU 109 HA -0.08 0.02 0.51 -0.75 4.29 3.98 1rw2A9 GLU 109 HB2 -0.06 -0.07 0.04 -0.04 2.09 1.97 1rw2A9 GLU 109 HB3 -0.02 0.19 0.20 -0.04 1.99 2.31 1rw2A9 GLU 109 HG2 -0.05 -0.09 -0.01 -0.04 2.34 2.15 1rw2A9 GLU 109 HG3 -0.05 0.02 -0.16 -0.04 2.34 2.11 1rw2A9 ILE 110 H -0.01 0.47 0.08 -0.55 8.25 8.24 1rw2A9 ILE 110 HA -0.02 -0.06 0.43 -0.75 4.18 3.77 1rw2A9 ILE 110 HB -0.01 0.09 0.24 -0.04 1.89 2.16 1rw2A9 ILE 110 HG12 -0.01 -0.07 0.03 -0.04 1.49 1.40 1rw2A9 ILE 110 HG13 -0.02 -0.06 0.07 -0.04 1.21 1.16 1rw2A9 ILE 110 HG23 -0.02 -0.03 -0.13 -0.04 0.93 0.70 1rw2A9 ILE 110 HD13 -0.01 0.02 0.05 -0.04 0.88 0.90 1rw2A9 LYS 111 H -0.01 0.49 -0.17 -0.55 8.42 8.17 1rw2A9 LYS 111 HA -0.02 0.10 0.78 -0.75 4.32 4.42 1rw2A9 LYS 111 HB2 -0.03 0.14 0.02 -0.04 1.87 1.97 1rw2A9 LYS 111 HB3 -0.03 -0.30 0.15 -0.04 1.79 1.57 1rw2A9 LYS 111 HG2 -0.03 0.02 -0.00 -0.04 1.46 1.40 1rw2A9 LYS 111 HG3 -0.03 -0.02 -0.07 -0.04 1.46 1.29 1rw2A9 LYS 111 HD2 -0.05 -0.03 0.04 -0.04 1.69 1.61 1rw2A9 LYS 111 HD3 -0.04 -0.04 0.00 -0.04 1.68 1.56 1rw2A9 LYS 111 HE2 -0.06 -0.04 -0.05 -0.04 2.99 2.80 1rw2A9 LYS 111 HE3 -0.07 0.05 -0.07 -0.04 2.99 2.86 1rw2A9 GLN 112 H -0.03 0.04 0.08 -0.55 8.47 8.02 1rw2A9 GLN 112 HA -0.01 0.23 0.72 -0.75 4.36 4.55 1rw2A9 GLN 112 HB2 -0.04 0.09 0.25 -0.04 2.15 2.42 1rw2A9 GLN 112 HB3 -0.03 -0.25 0.30 -0.04 2.02 2.00 1rw2A9 GLN 112 HG2 -0.02 0.04 0.06 -0.04 2.40 2.44 1rw2A9 GLN 112 HG3 -0.03 0.04 0.03 -0.04 2.39 2.40 1rw2A9 GLN 112 HE21 -0.02 -0.03 0.07 -0.04 6.97 6.95 1rw2A9 GLN 112 HE22 -0.03 0.00 0.05 -0.04 7.69 7.67 1rw2A9 LEU 113 H -0.02 0.13 0.20 -0.55 8.37 8.14 1rw2A9 LEU 113 HA 0.06 -0.01 0.40 -0.75 4.35 4.05 1rw2A9 LEU 113 HB2 0.09 0.40 -0.11 -0.04 1.64 1.98 1rw2A9 LEU 113 HB3 0.18 -0.14 0.23 -0.04 1.64 1.87 1rw2A9 LEU 113 HG -0.11 0.03 -0.03 -0.04 1.64 1.49 1rw2A9 LEU 113 HD13 -0.14 0.09 0.13 -0.04 0.93 0.97 1rw2A9 LEU 113 HD23 -0.06 0.04 -0.11 -0.04 0.89 0.71 1rw2A9 ASN 114 H 0.10 0.09 -0.33 -0.55 8.53 7.84 1rw2A9 ASN 114 HA 0.18 0.18 0.34 -0.75 4.76 4.71 1rw2A9 ASN 114 HB2 0.22 -0.06 0.02 -0.04 2.88 3.02 1rw2A9 ASN 114 HB3 0.10 0.03 0.04 -0.04 2.79 2.92 1rw2A9 ASN 114 HD21 0.06 -0.17 0.06 -0.04 7.03 6.94 1rw2A9 ASN 114 HD22 0.01 0.15 0.06 -0.04 7.74 7.91 1rw2A9 HIS 115 H 0.38 0.05 -0.34 -0.55 8.41 7.96 1rw2A9 HIS 115 HA 0.21 0.09 0.38 -0.75 4.63 4.56 1rw2A9 HIS 115 HB2 0.25 -0.01 0.03 -0.04 3.26 3.49 1rw2A9 HIS 115 HB3 0.32 0.03 -0.02 -0.04 3.20 3.48 1rw2A9 HIS 115 HD2 0.11 -0.08 -0.03 -0.04 6.97 6.93 1rw2A9 HIS 115 HE1 0.03 0.03 0.01 -0.04 7.75 7.78 1rw2A9 PHE 116 H 0.49 0.22 -0.24 -0.55 8.34 8.26 1rw2A9 PHE 116 HA 0.19 -0.03 0.41 -0.75 4.62 4.44 1rw2A9 PHE 116 HB2 0.29 -0.06 0.13 -0.04 3.15 3.47 1rw2A9 PHE 116 HB3 0.19 0.36 0.23 -0.04 3.06 3.80 1rw2A9 PHE 116 HD2 0.12 0.03 0.02 -0.04 7.28 7.41 1rw2A9 PHE 116 HE2 0.10 -0.02 -0.12 -0.04 7.38 7.30 1rw2A9 PHE 116 HZ 0.12 -0.02 -0.10 -0.04 7.32 7.29 1rw2A9 TRP 117 H 0.32 0.36 -0.18 -0.55 7.97 7.92 1rw2A9 TRP 117 HA -0.48 -0.00 0.33 -0.75 4.62 3.72 1rw2A9 TRP 117 HB2 -0.10 -0.01 0.08 -0.04 3.23 3.16 1rw2A9 TRP 117 HB3 -0.01 0.11 0.21 -0.04 3.23 3.49 1rw2A9 TRP 117 HD1 -0.02 0.06 -0.07 -0.04 7.22 7.15 1rw2A9 TRP 117 HE1 -0.03 -0.02 -0.08 -0.04 10.20 10.03 1rw2A9 TRP 117 HE3 -0.11 -0.02 -0.00 -0.04 7.59 7.41 1rw2A9 TRP 117 HZ2 -0.04 0.00 -0.02 -0.04 7.44 7.34 1rw2A9 TRP 117 HZ3 -0.07 -0.03 -0.02 -0.04 7.13 6.96 1rw2A9 TRP 117 HH2 -0.04 0.06 0.02 -0.04 7.19 7.18 1rw2A9 GLU 118 H 0.21 0.44 -0.33 -0.55 8.60 8.37 1rw2A9 GLU 118 HA -0.29 0.02 0.35 -0.75 4.29 3.61 1rw2A9 GLU 118 HB2 0.06 0.20 0.25 -0.04 2.09 2.56 1rw2A9 GLU 118 HB3 -0.02 -0.05 0.03 -0.04 1.99 1.91 1rw2A9 GLU 118 HG2 0.28 0.24 -0.01 -0.04 2.34 2.81 1rw2A9 GLU 118 HG3 0.04 -0.09 -0.00 -0.04 2.34 2.24 1rw2A9 ILE 119 H -0.11 0.54 0.01 -0.55 8.25 8.14 1rw2A9 ILE 119 HA -0.18 0.02 0.38 -0.75 4.18 3.64 1rw2A9 ILE 119 HB -0.31 -0.04 0.03 -0.04 1.89 1.54 1rw2A9 ILE 119 HG12 -0.23 0.35 0.22 -0.04 1.49 1.79 1rw2A9 ILE 119 HG13 -0.25 -0.00 -0.15 -0.04 1.21 0.77 1rw2A9 ILE 119 HG23 -0.50 0.01 0.01 -0.04 0.93 0.41 1rw2A9 ILE 119 HD13 -0.80 -0.02 -0.16 -0.04 0.88 -0.15 1rw2A9 VAL 120 H -0.43 0.53 -0.32 -0.55 8.24 7.47 1rw2A9 VAL 120 HA -0.29 0.02 0.43 -0.75 4.13 3.54 1rw2A9 VAL 120 HB -0.35 -0.04 0.08 -0.04 2.12 1.77 1rw2A9 VAL 120 HG13 -0.79 -0.00 0.04 -0.04 0.97 0.18 1rw2A9 VAL 120 HG23 -0.60 -0.01 -0.17 -0.04 0.95 0.14 1rw2A9 VAL 121 H -0.65 0.58 -0.09 -0.55 8.24 7.54 1rw2A9 VAL 121 HA -0.59 0.02 0.55 -0.75 4.13 3.37 1rw2A9 VAL 121 HB -0.49 0.14 0.08 -0.04 2.12 1.80 1rw2A9 VAL 121 HG13 -1.30 -0.03 0.06 -0.04 0.97 -0.34 1rw2A9 VAL 121 HG23 -0.25 0.02 -0.15 -0.04 0.95 0.53 1rw2A9 GLN 122 H -0.28 0.39 -0.25 -0.55 8.47 7.78 1rw2A9 GLN 122 HA -0.11 0.06 0.57 -0.75 4.36 4.13 1rw2A9 GLN 122 HB2 -0.13 0.03 0.07 -0.04 2.15 2.08 1rw2A9 GLN 122 HB3 -0.13 0.04 0.07 -0.04 2.02 1.96 1rw2A9 GLN 122 HG2 -0.05 -0.08 0.02 -0.04 2.40 2.25 1rw2A9 GLN 122 HG3 -0.06 0.00 0.13 -0.04 2.39 2.42 1rw2A9 GLN 122 HE21 -0.03 0.02 0.04 -0.04 6.97 6.96 1rw2A9 GLN 122 HE22 -0.03 -0.03 0.05 -0.04 7.69 7.65 1rw2A9 ASP 123 H -0.20 0.16 -0.43 -0.55 8.40 7.38 1rw2A9 ASP 123 HA -0.06 0.11 0.83 -0.75 4.63 4.75 1rw2A9 ASP 123 HB2 -0.15 -0.00 0.05 -0.04 2.71 2.57 1rw2A9 ASP 123 HB3 -0.07 -0.07 0.04 -0.04 2.70 2.56 1rw2A9 GLY 124 H -0.18 0.18 -0.29 -0.55 8.43 7.59 1rw2A9 GLY 124 HA2 -0.18 0.01 0.33 -0.51 4.01 3.66 1rw2A9 GLY 124 HA3 0.21 0.01 0.42 -0.51 4.01 4.14 1rw2A9 ILE 125 H -0.51 0.29 -0.06 -0.55 8.25 7.42 1rw2A9 ILE 125 HA 0.04 0.19 0.82 -0.75 4.18 4.47 1rw2A9 ILE 125 HB -0.20 -0.06 0.16 -0.04 1.89 1.74 1rw2A9 ILE 125 HG12 -0.16 0.04 -0.51 -0.04 1.49 0.82 1rw2A9 ILE 125 HG13 -0.11 -0.10 -0.10 -0.04 1.21 0.87 1rw2A9 ILE 125 HG23 -0.00 -0.02 -0.01 -0.04 0.93 0.86 1rw2A9 ILE 125 HD13 -0.01 0.11 -0.22 -0.04 0.88 0.71 1rw2A9 THR 126 H 0.10 0.27 -0.04 -0.55 8.28 8.05 1rw2A9 THR 126 HA 0.05 0.12 0.72 -0.75 4.39 4.53 1rw2A9 THR 126 HB -0.06 -0.02 -0.17 -0.04 4.32 4.03 1rw2A9 THR 126 HG23 0.07 0.00 0.03 -0.04 1.22 1.27 1rw2A9 LEU 127 H 0.16 0.11 0.05 -0.55 8.37 8.14 1rw2A9 LEU 127 HA 0.12 0.01 0.27 -0.75 4.35 3.99 1rw2A9 LEU 127 HB2 0.08 -0.10 0.07 -0.04 1.64 1.65 1rw2A9 LEU 127 HB3 0.15 0.07 -0.07 -0.04 1.64 1.75 1rw2A9 LEU 127 HG 0.22 0.27 -0.52 -0.04 1.64 1.57 1rw2A9 LEU 127 HD13 -0.02 -0.07 -0.45 -0.04 0.93 0.35 1rw2A9 LEU 127 HD23 0.12 0.05 -0.32 -0.04 0.89 0.70 1rw2A9 ILE 128 H 0.01 0.11 0.09 -0.55 8.25 7.91 1rw2A9 ILE 128 HA -0.31 0.29 0.85 -0.75 4.18 4.25 1rw2A9 ILE 128 HB -0.06 -0.40 0.29 -0.04 1.89 1.68 1rw2A9 ILE 128 HG12 0.00 -0.03 -0.02 -0.04 1.49 1.41 1rw2A9 ILE 128 HG13 -0.02 0.01 0.01 -0.04 1.21 1.18 1rw2A9 ILE 128 HG23 -0.19 -0.02 -0.12 -0.04 0.93 0.56 1rw2A9 ILE 128 HD13 -0.27 0.06 -0.24 -0.04 0.88 0.40 1rw2A9 THR 129 H -0.20 0.33 0.02 -0.55 8.28 7.89 1rw2A9 THR 129 HA -0.10 -0.02 0.23 -0.75 4.39 3.75 1rw2A9 THR 129 HB -0.13 -0.10 -0.06 -0.04 4.32 3.99 1rw2A9 THR 129 HG23 -0.11 0.06 0.03 -0.04 1.22 1.16 1rw2A9 LYS 130 H -0.07 0.45 0.24 -0.55 8.42 8.49 1rw2A9 LYS 130 HA -0.05 0.01 0.19 -0.75 4.32 3.71 1rw2A9 LYS 130 HB2 -0.04 -0.13 -0.10 -0.04 1.87 1.56 1rw2A9 LYS 130 HB3 -0.06 0.41 0.22 -0.04 1.79 2.33 1rw2A9 LYS 130 HG2 -0.09 -0.14 -0.79 -0.04 1.46 0.40 1rw2A9 LYS 130 HG3 -0.05 -0.16 -0.29 -0.04 1.46 0.92 1rw2A9 LYS 130 HD2 -0.09 0.23 -0.33 -0.04 1.69 1.45 1rw2A9 LYS 130 HD3 -0.09 0.26 -0.49 -0.04 1.68 1.32 1rw2A9 LYS 130 HE2 -0.05 0.02 -0.22 -0.04 2.99 2.70 1rw2A9 LYS 130 HE3 -0.05 0.32 -0.86 -0.04 2.99 2.36 1rw2A9 GLU 131 H -0.05 -0.00 -0.05 -0.55 8.60 7.95 1rw2A9 GLU 131 HA -0.01 0.10 0.36 -0.75 4.29 3.99 1rw2A9 GLU 131 HB2 -0.01 0.04 0.18 -0.04 2.09 2.26 1rw2A9 GLU 131 HB3 -0.01 0.25 0.27 -0.04 1.99 2.46 1rw2A9 GLU 131 HG2 -0.02 -0.17 -0.67 -0.04 2.34 1.43 1rw2A9 GLU 131 HG3 -0.01 -0.02 -0.25 -0.04 2.34 2.02 1rw2A9 GLU 132 H -0.03 0.16 0.16 -0.55 8.60 8.35 1rw2A9 GLU 132 HA -0.01 -0.00 0.34 -0.75 4.29 3.87 1rw2A9 GLU 132 HB2 0.02 0.27 0.09 -0.04 2.09 2.42 1rw2A9 GLU 132 HB3 0.04 -0.02 0.19 -0.04 1.99 2.16 1rw2A9 GLU 132 HG2 0.04 -0.04 0.04 -0.04 2.34 2.33 1rw2A9 GLU 132 HG3 0.02 -0.07 -0.23 -0.04 2.34 2.01 1rw2A9 ALA 133 H -0.04 -0.08 -0.26 -0.55 8.40 7.47 1rw2A9 ALA 133 HA 0.01 0.22 0.76 -0.75 4.34 4.57 1rw2A9 ALA 133 HB3 -0.01 -0.02 -0.16 -0.04 1.41 1.18 1rw2A9 SER 134 H -0.01 0.09 0.09 -0.55 8.46 8.09 1rw2A9 SER 134 HA -0.02 0.24 0.86 -0.75 4.49 4.81 1rw2A9 SER 134 HB2 -0.00 0.11 0.01 -0.04 3.95 4.03 1rw2A9 SER 134 HB3 0.01 -0.12 -0.09 -0.04 3.93 3.70 1rw2A9 GLY 135 H -0.01 -0.05 0.04 -0.55 8.43 7.87 1rw2A9 GLY 135 HA2 -0.02 0.21 0.80 -0.51 4.01 4.49 1rw2A9 GLY 135 HA3 -0.02 0.07 0.32 -0.51 4.01 3.87 1rw2A9 SER 136 H -0.03 0.25 0.02 -0.55 8.46 8.15 1rw2A9 SER 136 HA -0.02 0.24 0.81 -0.75 4.49 4.76 1rw2A9 SER 136 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.88 1rw2A9 SER 136 HB3 -0.02 -0.20 0.18 -0.04 3.93 3.84 1rw2A9 SER 137 H -0.02 0.06 0.17 -0.55 8.46 8.12 1rw2A9 SER 137 HA -0.02 0.26 0.90 -0.75 4.49 4.88 1rw2A9 SER 137 HB2 -0.02 -0.02 0.06 -0.04 3.95 3.93 1rw2A9 SER 137 HB3 -0.02 0.02 0.10 -0.04 3.93 4.00 1rw2A9 VAL 138 H -0.03 -0.12 0.10 -0.55 8.24 7.65 1rw2A9 VAL 138 HA -0.03 0.09 0.57 -0.75 4.13 4.00 1rw2A9 VAL 138 HB -0.04 -0.11 0.21 -0.04 2.12 2.15 1rw2A9 VAL 138 HG13 -0.04 0.04 0.05 -0.04 0.97 0.98 1rw2A9 VAL 138 HG23 -0.02 0.00 0.11 -0.04 0.95 1.00 1rw2A9 THR 139 H -0.04 0.07 0.18 -0.55 8.28 7.93 1rw2A9 THR 139 HA -0.05 0.35 0.79 -0.75 4.39 4.72 1rw2A9 THR 139 HB -0.04 0.16 0.01 -0.04 4.32 4.41 1rw2A9 THR 139 HG23 -0.04 -0.05 0.03 -0.04 1.22 1.10 1rw2A9 ALA 140 H -0.07 0.25 0.11 -0.55 8.40 8.14 1rw2A9 ALA 140 HA -0.14 0.05 0.28 -0.75 4.34 3.78 1rw2A9 ALA 140 HB3 -0.11 0.06 0.03 -0.04 1.41 1.35 1rw2A9 GLU 141 H -0.08 0.04 -0.96 -0.55 8.60 7.05 1rw2A9 GLU 141 HA -0.10 0.09 0.29 -0.75 4.29 3.82 1rw2A9 GLU 141 HB2 -0.06 0.00 0.09 -0.04 2.09 2.08 1rw2A9 GLU 141 HB3 -0.05 0.06 -0.04 -0.04 1.99 1.92 1rw2A9 GLU 141 HG2 -0.05 0.05 0.02 -0.04 2.34 2.32 1rw2A9 GLU 141 HG3 -0.05 -0.05 0.00 -0.04 2.34 2.19 1rw2A9 GLU 142 H -0.09 0.25 -0.12 -0.55 8.60 8.09 1rw2A9 GLU 142 HA -0.06 0.09 0.41 -0.75 4.29 3.98 1rw2A9 GLU 142 HB2 -0.08 -0.02 -0.10 -0.04 2.09 1.85 1rw2A9 GLU 142 HB3 -0.02 0.04 -0.02 -0.04 1.99 1.94 1rw2A9 GLU 142 HG2 -0.03 0.03 0.02 -0.04 2.34 2.32 1rw2A9 GLU 142 HG3 -0.06 0.02 0.06 -0.04 2.34 2.32 1rw2A9 ALA 143 H -0.24 0.02 -0.39 -0.55 8.40 7.24 1rw2A9 ALA 143 HA -1.18 0.07 0.35 -0.75 4.34 2.81 1rw2A9 ALA 143 HB3 -0.38 -0.01 0.04 -0.04 1.41 1.02 1rw2A9 LYS 144 H -0.33 0.28 -0.55 -0.55 8.42 7.27 1rw2A9 LYS 144 HA -0.27 0.12 0.74 -0.75 4.32 4.16 1rw2A9 LYS 144 HB2 -0.13 0.13 0.20 -0.04 1.87 2.03 1rw2A9 LYS 144 HB3 -0.09 -0.03 -0.01 -0.04 1.79 1.62 1rw2A9 LYS 144 HG2 -0.11 0.03 -0.06 -0.04 1.46 1.28 1rw2A9 LYS 144 HG3 -0.17 0.04 -0.40 -0.04 1.46 0.89 1rw2A9 LYS 144 HD2 -0.07 -0.04 -0.14 -0.04 1.69 1.40 1rw2A9 LYS 144 HD3 -0.08 -0.13 -0.15 -0.04 1.68 1.28 1rw2A9 LYS 144 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.89 1rw2A9 LYS 144 HE3 -0.05 0.04 -0.04 -0.04 2.99 2.90 1rw2A9 LYS 145 H -0.14 0.44 0.04 -0.55 8.42 8.21 1rw2A9 LYS 145 HA 0.05 0.14 0.72 -0.75 4.32 4.47 1rw2A9 LYS 145 HB2 -0.00 0.02 0.08 -0.04 1.87 1.93 1rw2A9 LYS 145 HB3 0.04 -0.01 0.06 -0.04 1.79 1.85 1rw2A9 LYS 145 HG2 0.00 -0.03 -0.00 -0.04 1.46 1.39 1rw2A9 LYS 145 HG3 0.01 0.04 -0.02 -0.04 1.46 1.45 1rw2A9 LYS 145 HD2 -0.05 -0.11 -0.11 -0.04 1.69 1.37 1rw2A9 LYS 145 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1rw2A9 LYS 145 HE2 -0.02 0.04 -0.07 -0.04 2.99 2.90 1rw2A9 LYS 145 HE3 -0.03 -0.05 -0.03 -0.04 2.99 2.84 1rw2A9 PHE 146 H -0.03 0.33 -0.19 -0.55 8.34 7.89 1rw2A9 PHE 146 HA 0.02 -0.03 0.25 -0.75 4.62 4.11 1rw2A9 PHE 146 HB2 0.01 -0.11 -0.11 -0.04 3.15 2.90 1rw2A9 PHE 146 HB3 -0.00 0.08 -0.05 -0.04 3.06 3.04 1rw2A9 PHE 146 HD2 -0.03 -0.26 -0.27 -0.04 7.28 6.68 1rw2A9 PHE 146 HE2 -0.05 0.00 -0.13 -0.04 7.38 7.16 1rw2A9 PHE 146 HZ -0.06 0.00 -0.03 -0.04 7.32 7.20 1rw2A9 LEU 147 H 0.62 0.07 -0.74 -0.55 8.37 7.77 1rw2A9 LEU 147 HA 0.01 0.07 0.27 -0.75 4.35 3.95 1rw2A9 LEU 147 HB2 -0.58 -0.05 0.17 -0.04 1.64 1.13 1rw2A9 LEU 147 HB3 -0.28 0.08 0.27 -0.04 1.64 1.67 1rw2A9 LEU 147 HG -0.55 0.02 -0.69 -0.04 1.64 0.38 1rw2A9 LEU 147 HD13 -1.37 0.02 -0.21 -0.04 0.93 -0.66 1rw2A9 LEU 147 HD23 -1.11 -0.01 -0.16 -0.04 0.89 -0.43 1rw2A9 ALA 148 H 0.11 0.14 0.02 -0.55 8.40 8.13 1rw2A9 ALA 148 HA 0.08 0.20 0.51 -0.75 4.34 4.38 1rw2A9 ALA 148 HB3 0.05 0.09 0.19 -0.04 1.41 1.71 1rw2A9 PRO 149 HA -0.04 0.09 0.38 -0.51 4.44 4.35 1rw2A9 PRO 149 HB2 -0.03 -0.04 0.04 -0.04 2.28 2.21 1rw2A9 PRO 149 HB3 -0.06 -0.02 0.08 -0.04 2.02 1.98 1rw2A9 PRO 149 HG2 -0.03 -0.00 0.12 -0.04 2.03 2.08 1rw2A9 PRO 149 HG3 -0.07 0.33 0.20 -0.04 2.03 2.44 1rw2A9 PRO 149 HD2 0.00 0.01 0.18 -0.04 3.68 3.83 1rw2A9 PRO 149 HD3 0.01 0.21 0.33 -0.04 3.65 4.17 1rw2A9 LYS 150 H 0.00 0.06 -0.62 -0.55 8.42 7.31 1rw2A9 LYS 150 HA 0.00 0.12 0.87 -0.75 4.32 4.57 1rw2A9 LYS 150 HB2 0.00 0.05 0.01 -0.04 1.87 1.89 1rw2A9 LYS 150 HB3 0.00 -0.01 0.01 -0.04 1.79 1.75 1rw2A9 LYS 150 HG2 0.01 -0.03 0.06 -0.04 1.46 1.45 1rw2A9 LYS 150 HG3 0.01 0.01 0.12 -0.04 1.46 1.57 1rw2A9 LYS 150 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.64 1rw2A9 LYS 150 HD3 -0.00 -0.00 0.01 -0.04 1.68 1.64 1rw2A9 LYS 150 HE2 0.00 0.05 0.04 -0.04 2.99 3.04 1rw2A9 LYS 150 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 1rw2A9 ASP 151 H 0.01 0.16 0.06 -0.55 8.40 8.08 1rw2A9 ASP 151 HA 0.02 0.20 0.77 -0.75 4.63 4.86 1rw2A9 ASP 151 HB2 0.01 0.05 0.02 -0.04 2.71 2.75 1rw2A9 ASP 151 HB3 0.02 -0.21 0.14 -0.04 2.70 2.61 1rw2A9 LYS 152 H 0.02 0.09 0.03 -0.55 8.42 8.00 1rw2A9 LYS 152 HA 0.01 0.26 0.69 -0.75 4.32 4.53 1rw2A9 LYS 152 HB2 0.01 0.01 0.04 -0.04 1.87 1.89 1rw2A9 LYS 152 HB3 0.01 0.08 -0.12 -0.04 1.79 1.71 1rw2A9 LYS 152 HG2 0.02 -0.03 0.00 -0.04 1.46 1.41 1rw2A9 LYS 152 HG3 0.01 0.00 0.04 -0.04 1.46 1.48 1rw2A9 LYS 152 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 1rw2A9 LYS 152 HD3 0.01 0.03 -0.04 -0.04 1.68 1.63 1rw2A9 LYS 152 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1rw2A9 LYS 152 HE3 0.01 -0.01 0.00 -0.04 2.99 2.96