============================================================================= 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 -7.982 40.937 17.418 -99.200 -91.000 HIS 3 0.900 -2.697 40.811 23.240 -99.200 -91.000 HIS 4 0.900 -2.124 33.776 16.119 -99.200 -91.000 HIS 5 0.900 3.540 33.937 18.074 -99.200 -91.000 HIS 6 0.900 4.600 36.306 10.924 -99.200 -91.000 HIS 7 0.900 -4.194 39.687 8.987 -99.200 -91.000 HIS 17 0.900 -5.735 24.709 -4.178 -99.200 -91.000 PHE 18 1.000 0.004 19.964 -7.119 -99.200 -91.000 PHE 40 1.000 -3.847 -5.282 -3.003 -99.200 -91.000 PHE 51 1.000 -1.086 -9.790 -6.378 -99.200 -91.000 HIS 61 0.900 -4.001 4.843 -2.069 -99.200 -91.000 PHE 65 1.000 1.635 9.366 0.074 -99.200 -91.000 TYR 73 0.840 -3.262 10.144 3.534 -99.200 -91.000 PHE 74 1.000 6.569 9.466 5.662 -99.200 -91.000 PHE 84 1.000 -0.602 -5.687 -5.449 -99.200 -91.000 PHE 91 1.000 -4.054 -12.857 -4.886 -99.200 -91.000 PHE 97 1.000 8.480 -6.700 -3.106 -99.200 -91.000 PHE 100 1.000 4.779 -3.329 -4.837 -99.200 -91.000 HIS 115 0.900 11.077 14.790 2.798 -99.200 -91.000 PHE 116 1.000 7.305 5.924 -1.073 -99.200 -91.000 TRP 117 1.040 15.137 6.668 -1.593 -99.200 -91.000 TRP6 117 1.020 15.137 4.404 -2.255 -99.200 -91.000 PHE 146 1.000 18.206 -0.532 -5.919 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rw2A8 MET 1 HA -0.09 -0.10 0.23 -0.75 4.52 3.79 1rw2A8 MET 1 HB2 -0.12 -0.03 0.02 -0.04 2.15 1.99 1rw2A8 MET 1 HB3 -0.08 0.05 -0.01 -0.04 2.03 1.96 1rw2A8 MET 1 HG2 -0.03 -0.01 0.04 -0.04 2.63 2.59 1rw2A8 MET 1 HG3 -0.06 -0.01 0.04 -0.04 2.56 2.49 1rw2A8 MET 1 HE3 -0.01 -0.00 0.01 -0.04 2.10 2.05 1rw2A8 HIS 2 H 0.02 0.06 0.09 -0.55 8.41 8.04 1rw2A8 HIS 2 HA -0.23 0.20 0.80 -0.75 4.63 4.64 1rw2A8 HIS 2 HB2 -0.06 -0.00 -0.02 -0.04 3.26 3.13 1rw2A8 HIS 2 HB3 -0.05 -0.04 0.07 -0.04 3.20 3.13 1rw2A8 HIS 2 HD2 -0.06 -0.01 0.00 -0.04 6.97 6.85 1rw2A8 HIS 2 HE1 -0.03 -0.01 -0.03 -0.04 7.75 7.63 1rw2A8 HIS 3 H 0.04 0.14 0.10 -0.55 8.41 8.15 1rw2A8 HIS 3 HA 0.01 0.16 0.79 -0.75 4.63 4.83 1rw2A8 HIS 3 HB2 0.04 -0.02 0.22 -0.04 3.26 3.46 1rw2A8 HIS 3 HB3 -0.01 -0.00 0.05 -0.04 3.20 3.21 1rw2A8 HIS 3 HD2 -0.02 0.01 -0.06 -0.04 6.97 6.86 1rw2A8 HIS 3 HE1 -0.01 0.00 0.01 -0.04 7.75 7.71 1rw2A8 HIS 4 H 0.06 0.38 0.12 -0.55 8.41 8.42 1rw2A8 HIS 4 HA -0.00 0.03 0.47 -0.75 4.63 4.37 1rw2A8 HIS 4 HB2 0.02 0.10 -0.24 -0.04 3.26 3.11 1rw2A8 HIS 4 HB3 0.00 0.03 -0.17 -0.04 3.20 3.01 1rw2A8 HIS 4 HD2 0.06 0.32 -0.27 -0.04 6.97 7.03 1rw2A8 HIS 4 HE1 0.06 -0.03 0.03 -0.04 7.75 7.76 1rw2A8 HIS 5 H -0.55 0.10 0.11 -0.55 8.41 7.53 1rw2A8 HIS 5 HA -0.08 0.01 0.55 -0.75 4.63 4.36 1rw2A8 HIS 5 HB2 -0.18 -0.00 0.15 -0.04 3.26 3.19 1rw2A8 HIS 5 HB3 0.05 0.01 0.02 -0.04 3.20 3.24 1rw2A8 HIS 5 HD2 -0.03 0.01 0.01 -0.04 6.97 6.91 1rw2A8 HIS 5 HE1 -0.05 0.02 -0.01 -0.04 7.75 7.66 1rw2A8 HIS 6 H -0.10 0.08 0.20 -0.55 8.41 8.04 1rw2A8 HIS 6 HA 0.09 0.00 0.34 -0.75 4.63 4.31 1rw2A8 HIS 6 HB2 0.11 0.22 -0.19 -0.04 3.26 3.36 1rw2A8 HIS 6 HB3 0.11 -0.05 0.11 -0.04 3.20 3.32 1rw2A8 HIS 6 HD2 0.08 -0.03 -0.20 -0.04 6.97 6.77 1rw2A8 HIS 6 HE1 0.04 0.01 0.00 -0.04 7.75 7.75 1rw2A8 HIS 7 H 0.31 0.07 0.08 -0.55 8.41 8.33 1rw2A8 HIS 7 HA 0.09 0.06 0.52 -0.75 4.63 4.54 1rw2A8 HIS 7 HB2 0.07 -0.05 0.08 -0.04 3.26 3.33 1rw2A8 HIS 7 HB3 0.07 -0.03 0.08 -0.04 3.20 3.28 1rw2A8 HIS 7 HD2 0.02 0.15 -0.30 -0.04 6.97 6.80 1rw2A8 HIS 7 HE1 0.02 -0.04 0.01 -0.04 7.75 7.70 1rw2A8 LYS 8 H -0.22 0.11 0.13 -0.55 8.42 7.88 1rw2A8 LYS 8 HA 0.01 0.02 0.38 -0.75 4.32 3.97 1rw2A8 LYS 8 HB2 -0.23 -0.04 0.03 -0.04 1.87 1.59 1rw2A8 LYS 8 HB3 -0.39 0.04 0.06 -0.04 1.79 1.46 1rw2A8 LYS 8 HG2 -0.34 -0.02 0.09 -0.04 1.46 1.15 1rw2A8 LYS 8 HG3 -0.25 0.04 -0.08 -0.04 1.46 1.14 1rw2A8 LYS 8 HD2 -0.35 0.00 -0.02 -0.04 1.69 1.28 1rw2A8 LYS 8 HD3 -0.30 -0.01 -0.02 -0.04 1.68 1.31 1rw2A8 LYS 8 HE2 -0.17 0.01 -0.07 -0.04 2.99 2.72 1rw2A8 LYS 8 HE3 -0.23 -0.01 -0.03 -0.04 2.99 2.68 1rw2A8 LEU 9 H 0.00 0.06 0.12 -0.55 8.37 8.01 1rw2A8 LEU 9 HA 0.02 -0.05 0.40 -0.75 4.35 3.97 1rw2A8 LEU 9 HB2 -0.01 0.20 0.03 -0.04 1.64 1.82 1rw2A8 LEU 9 HB3 0.01 -0.02 0.03 -0.04 1.64 1.62 1rw2A8 LEU 9 HG -0.06 -0.08 -0.16 -0.04 1.64 1.29 1rw2A8 LEU 9 HD13 -0.04 0.01 -0.05 -0.04 0.93 0.80 1rw2A8 LEU 9 HD23 -0.01 -0.00 0.02 -0.04 0.89 0.86 1rw2A8 LYS 10 H 0.05 0.12 0.11 -0.55 8.42 8.14 1rw2A8 LYS 10 HA 0.07 0.18 0.88 -0.75 4.32 4.70 1rw2A8 LYS 10 HB2 0.12 0.13 -0.20 -0.04 1.87 1.89 1rw2A8 LYS 10 HB3 0.05 -0.07 0.01 -0.04 1.79 1.74 1rw2A8 LYS 10 HG2 0.01 0.13 -0.22 -0.04 1.46 1.34 1rw2A8 LYS 10 HG3 0.00 -0.01 0.05 -0.04 1.46 1.46 1rw2A8 LYS 10 HD2 0.04 -0.01 -0.03 -0.04 1.69 1.66 1rw2A8 LYS 10 HD3 0.02 -0.05 -0.06 -0.04 1.68 1.55 1rw2A8 LYS 10 HE2 0.00 -0.05 -0.02 -0.04 2.99 2.89 1rw2A8 LYS 10 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.93 1rw2A8 THR 11 H 0.01 0.17 0.13 -0.55 8.28 8.04 1rw2A8 THR 11 HA -0.01 0.07 0.71 -0.75 4.39 4.42 1rw2A8 THR 11 HB -0.01 0.03 0.09 -0.04 4.32 4.38 1rw2A8 THR 11 HG23 -0.03 0.07 0.02 -0.04 1.22 1.24 1rw2A8 GLU 12 H -0.03 0.08 0.15 -0.55 8.60 8.26 1rw2A8 GLU 12 HA -0.01 0.12 0.47 -0.75 4.29 4.10 1rw2A8 GLU 12 HB2 -0.04 0.05 0.02 -0.04 2.09 2.08 1rw2A8 GLU 12 HB3 -0.02 -0.22 0.11 -0.04 1.99 1.82 1rw2A8 GLU 12 HG2 -0.00 0.02 0.03 -0.04 2.34 2.35 1rw2A8 GLU 12 HG3 -0.01 0.04 0.02 -0.04 2.34 2.35 1rw2A8 GLN 13 H -0.02 -0.01 0.14 -0.55 8.47 8.03 1rw2A8 GLN 13 HA -0.02 0.27 0.90 -0.75 4.36 4.75 1rw2A8 GLN 13 HB2 -0.02 -0.11 0.14 -0.04 2.15 2.13 1rw2A8 GLN 13 HB3 -0.02 0.05 0.02 -0.04 2.02 2.03 1rw2A8 GLN 13 HG2 -0.02 0.09 -0.07 -0.04 2.40 2.35 1rw2A8 GLN 13 HG3 -0.02 -0.04 -0.08 -0.04 2.39 2.21 1rw2A8 GLN 13 HE21 -0.01 0.00 -0.01 -0.04 6.97 6.91 1rw2A8 GLN 13 HE22 -0.01 0.02 -0.01 -0.04 7.69 7.65 1rw2A8 GLY 14 H -0.02 0.01 0.07 -0.55 8.43 7.94 1rw2A8 GLY 14 HA2 -0.03 0.18 0.54 -0.51 4.01 4.19 1rw2A8 GLY 14 HA3 -0.02 0.05 0.37 -0.51 4.01 3.90 1rw2A8 GLY 15 H -0.03 0.03 -0.00 -0.55 8.43 7.88 1rw2A8 GLY 15 HA2 -0.03 0.19 0.68 -0.51 4.01 4.34 1rw2A8 GLY 15 HA3 -0.02 0.01 0.37 -0.51 4.01 3.86 1rw2A8 ALA 16 H -0.05 0.11 0.16 -0.55 8.40 8.07 1rw2A8 ALA 16 HA -0.19 0.10 0.65 -0.75 4.34 4.15 1rw2A8 ALA 16 HB3 -0.28 0.02 0.10 -0.04 1.41 1.20 1rw2A8 HIS 17 H -0.24 -0.11 0.22 -0.55 8.41 7.73 1rw2A8 HIS 17 HA 0.01 0.16 0.62 -0.75 4.63 4.66 1rw2A8 HIS 17 HB2 -0.03 0.04 -0.38 -0.04 3.26 2.85 1rw2A8 HIS 17 HB3 -0.03 0.02 -0.23 -0.04 3.20 2.91 1rw2A8 HIS 17 HD2 0.03 0.05 0.08 -0.04 6.97 7.08 1rw2A8 HIS 17 HE1 0.03 -0.15 0.15 -0.04 7.75 7.73 1rw2A8 PHE 18 H -0.32 -0.20 0.15 -0.55 8.34 7.41 1rw2A8 PHE 18 HA -0.00 0.03 0.40 -0.75 4.62 4.29 1rw2A8 PHE 18 HB2 -0.09 0.12 0.13 -0.04 3.15 3.26 1rw2A8 PHE 18 HB3 -0.04 0.03 0.07 -0.04 3.06 3.08 1rw2A8 PHE 18 HD2 -0.05 0.03 -0.16 -0.04 7.28 7.06 1rw2A8 PHE 18 HE2 -0.02 0.01 -0.03 -0.04 7.38 7.29 1rw2A8 PHE 18 HZ -0.02 0.04 0.01 -0.04 7.32 7.31 1rw2A8 SER 19 H 0.11 0.34 0.40 -0.55 8.46 8.77 1rw2A8 SER 19 HA 0.08 0.12 0.89 -0.75 4.49 4.83 1rw2A8 SER 19 HB2 0.01 -0.01 0.09 -0.04 3.95 4.00 1rw2A8 SER 19 HB3 0.04 0.01 -0.01 -0.04 3.93 3.93 1rw2A8 VAL 20 H 0.10 0.16 0.10 -0.55 8.24 8.04 1rw2A8 VAL 20 HA 0.35 0.12 0.61 -0.75 4.13 4.46 1rw2A8 VAL 20 HB 0.06 -0.02 0.09 -0.04 2.12 2.22 1rw2A8 VAL 20 HG13 0.02 0.00 -0.14 -0.04 0.97 0.81 1rw2A8 VAL 20 HG23 0.09 0.02 -0.08 -0.04 0.95 0.94 1rw2A8 SER 21 H 0.21 0.28 0.18 -0.55 8.46 8.59 1rw2A8 SER 21 HA 0.05 0.18 0.89 -0.75 4.49 4.86 1rw2A8 SER 21 HB2 0.09 0.09 -0.12 -0.04 3.95 3.97 1rw2A8 SER 21 HB3 0.05 -0.34 -0.04 -0.04 3.93 3.56 1rw2A8 SER 22 H 0.03 0.15 0.14 -0.55 8.46 8.24 1rw2A8 SER 22 HA 0.03 0.28 0.88 -0.75 4.49 4.92 1rw2A8 SER 22 HB2 0.02 -0.00 0.03 -0.04 3.95 3.96 1rw2A8 SER 22 HB3 0.01 0.06 0.14 -0.04 3.93 4.10 1rw2A8 LEU 23 H 0.03 -0.14 0.02 -0.55 8.37 7.74 1rw2A8 LEU 23 HA 0.02 0.32 0.88 -0.75 4.35 4.81 1rw2A8 LEU 23 HB2 0.02 0.02 -0.11 -0.04 1.64 1.52 1rw2A8 LEU 23 HB3 0.02 -0.04 0.06 -0.04 1.64 1.64 1rw2A8 LEU 23 HG 0.01 0.02 -0.02 -0.04 1.64 1.61 1rw2A8 LEU 23 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.79 1rw2A8 LEU 23 HD23 0.01 0.02 0.05 -0.04 0.89 0.94 1rw2A8 ALA 24 H 0.03 0.06 0.10 -0.55 8.40 8.04 1rw2A8 ALA 24 HA 0.02 0.18 0.49 -0.75 4.34 4.27 1rw2A8 ALA 24 HB3 0.02 0.04 0.11 -0.04 1.41 1.54 1rw2A8 GLU 25 H 0.04 0.17 -1.12 -0.55 8.60 7.14 1rw2A8 GLU 25 HA 0.07 0.12 0.38 -0.75 4.29 4.11 1rw2A8 GLU 25 HB2 0.06 0.05 -0.15 -0.04 2.09 2.02 1rw2A8 GLU 25 HB3 0.04 0.07 -0.15 -0.04 1.99 1.91 1rw2A8 GLU 25 HG2 0.06 0.04 0.02 -0.04 2.34 2.42 1rw2A8 GLU 25 HG3 0.07 -0.00 0.08 -0.04 2.34 2.44 1rw2A8 GLY 26 H 0.03 0.06 -0.65 -0.55 8.43 7.32 1rw2A8 GLY 26 HA2 0.03 0.10 0.50 -0.51 4.01 4.13 1rw2A8 GLY 26 HA3 0.03 0.10 0.31 -0.51 4.01 3.93 1rw2A8 SER 27 H 0.03 -0.15 0.09 -0.55 8.46 7.88 1rw2A8 SER 27 HA 0.02 0.16 0.47 -0.75 4.49 4.39 1rw2A8 SER 27 HB2 0.02 0.20 -0.10 -0.04 3.95 4.02 1rw2A8 SER 27 HB3 0.02 -0.08 -0.09 -0.04 3.93 3.74 1rw2A8 VAL 28 H 0.02 -0.16 0.22 -0.55 8.24 7.78 1rw2A8 VAL 28 HA 0.01 0.27 0.83 -0.75 4.13 4.49 1rw2A8 VAL 28 HB 0.01 -0.06 0.11 -0.04 2.12 2.14 1rw2A8 VAL 28 HG13 0.01 0.03 0.01 -0.04 0.97 0.98 1rw2A8 VAL 28 HG23 -0.00 0.01 0.00 -0.04 0.95 0.92 1rw2A8 THR 29 H 0.03 -0.06 0.06 -0.55 8.28 7.76 1rw2A8 THR 29 HA 0.05 0.10 0.33 -0.75 4.39 4.12 1rw2A8 THR 29 HB 0.10 0.00 0.06 -0.04 4.32 4.44 1rw2A8 THR 29 HG23 0.04 0.01 0.05 -0.04 1.22 1.27 1rw2A8 SER 30 H 0.06 -0.01 -0.74 -0.55 8.46 7.21 1rw2A8 SER 30 HA 0.21 0.10 0.79 -0.75 4.49 4.84 1rw2A8 SER 30 HB2 0.07 -0.03 -0.11 -0.04 3.95 3.84 1rw2A8 SER 30 HB3 0.05 0.01 -0.07 -0.04 3.93 3.87 1rw2A8 VAL 31 H 0.13 0.12 0.09 -0.55 8.24 8.03 1rw2A8 VAL 31 HA -0.00 0.09 0.46 -0.75 4.13 3.93 1rw2A8 VAL 31 HB 0.03 0.07 0.09 -0.04 2.12 2.27 1rw2A8 VAL 31 HG13 -0.02 -0.05 -0.07 -0.04 0.97 0.80 1rw2A8 VAL 31 HG23 -0.18 0.02 0.02 -0.04 0.95 0.76 1rw2A8 GLY 32 H 0.00 0.16 0.14 -0.55 8.43 8.18 1rw2A8 GLY 32 HA2 0.01 0.17 0.50 -0.51 4.01 4.18 1rw2A8 GLY 32 HA3 0.01 0.02 0.38 -0.51 4.01 3.90 1rw2A8 SER 33 H 0.01 0.23 -0.89 -0.55 8.46 7.26 1rw2A8 SER 33 HA -0.01 0.19 0.78 -0.75 4.49 4.70 1rw2A8 SER 33 HB2 -0.02 -0.03 -0.21 -0.04 3.95 3.64 1rw2A8 SER 33 HB3 -0.03 -0.07 -0.04 -0.04 3.93 3.76 1rw2A8 VAL 34 H -0.01 0.16 0.10 -0.55 8.24 7.95 1rw2A8 VAL 34 HA 0.01 0.17 0.52 -0.75 4.13 4.08 1rw2A8 VAL 34 HB -0.00 0.03 0.08 -0.04 2.12 2.19 1rw2A8 VAL 34 HG13 -0.01 -0.00 -0.02 -0.04 0.97 0.89 1rw2A8 VAL 34 HG23 0.00 0.01 0.02 -0.04 0.95 0.94 1rw2A8 ASN 35 H -0.02 0.06 -0.16 -0.55 8.53 7.87 1rw2A8 ASN 35 HA -0.00 0.29 0.74 -0.75 4.76 5.03 1rw2A8 ASN 35 HB2 -0.02 0.10 -0.19 -0.04 2.88 2.74 1rw2A8 ASN 35 HB3 -0.04 -0.15 0.12 -0.04 2.79 2.68 1rw2A8 ASN 35 HD21 0.01 0.07 -0.01 -0.04 7.03 7.05 1rw2A8 ASN 35 HD22 -0.01 0.05 -0.02 -0.04 7.74 7.72 1rw2A8 PRO 36 HA -0.17 0.12 0.45 -0.51 4.44 4.33 1rw2A8 PRO 36 HB2 -1.10 0.07 0.02 -0.04 2.28 1.24 1rw2A8 PRO 36 HB3 -0.17 0.05 0.04 -0.04 2.02 1.91 1rw2A8 PRO 36 HG2 -0.03 0.05 -0.03 -0.04 2.03 1.97 1rw2A8 PRO 36 HG3 0.10 0.09 -0.01 -0.04 2.03 2.17 1rw2A8 PRO 36 HD2 0.00 0.11 0.18 -0.04 3.68 3.93 1rw2A8 PRO 36 HD3 0.01 0.25 0.01 -0.04 3.65 3.88 1rw2A8 ALA 37 H -0.04 0.08 -0.34 -0.55 8.40 7.56 1rw2A8 ALA 37 HA 0.15 0.19 0.70 -0.75 4.34 4.62 1rw2A8 ALA 37 HB3 0.15 0.03 0.06 -0.04 1.41 1.61 1rw2A8 GLU 38 H -0.05 0.09 -0.15 -0.55 8.60 7.94 1rw2A8 GLU 38 HA -0.22 0.08 0.26 -0.75 4.29 3.65 1rw2A8 GLU 38 HB2 -0.10 0.06 0.04 -0.04 2.09 2.05 1rw2A8 GLU 38 HB3 -0.07 -0.01 0.09 -0.04 1.99 1.96 1rw2A8 GLU 38 HG2 -0.07 0.23 0.06 -0.04 2.34 2.52 1rw2A8 GLU 38 HG3 -0.08 0.02 -0.32 -0.04 2.34 1.92 1rw2A8 ASN 39 H -0.08 0.16 -0.60 -0.55 8.53 7.46 1rw2A8 ASN 39 HA -0.08 0.08 0.42 -0.75 4.76 4.43 1rw2A8 ASN 39 HB2 -0.04 0.02 -0.06 -0.04 2.88 2.76 1rw2A8 ASN 39 HB3 -0.05 0.03 0.03 -0.04 2.79 2.75 1rw2A8 ASN 39 HD21 -0.16 0.19 0.13 -0.04 7.03 7.15 1rw2A8 ASN 39 HD22 -0.08 -0.00 0.00 -0.04 7.74 7.61 1rw2A8 PHE 40 H 0.05 0.25 -0.15 -0.55 8.34 7.94 1rw2A8 PHE 40 HA -0.05 -0.01 0.38 -0.75 4.62 4.19 1rw2A8 PHE 40 HB2 0.00 0.18 0.03 -0.04 3.15 3.33 1rw2A8 PHE 40 HB3 -0.06 0.05 0.20 -0.04 3.06 3.21 1rw2A8 PHE 40 HD2 -0.10 -0.10 -0.18 -0.04 7.28 6.86 1rw2A8 PHE 40 HE2 -0.55 -0.03 -0.23 -0.04 7.38 6.52 1rw2A8 PHE 40 HZ -0.63 0.08 -0.20 -0.04 7.32 6.52 1rw2A8 ARG 41 H -0.96 0.48 -0.32 -0.55 8.46 7.11 1rw2A8 ARG 41 HA -1.10 0.00 0.27 -0.75 4.34 2.76 1rw2A8 ARG 41 HB2 -0.50 0.07 0.11 -0.04 1.90 1.53 1rw2A8 ARG 41 HB3 -0.36 0.02 -0.06 -0.04 1.80 1.35 1rw2A8 ARG 41 HG2 -0.51 0.03 -0.03 -0.04 1.67 1.12 1rw2A8 ARG 41 HG3 -1.87 -0.03 -0.11 -0.04 1.67 -0.38 1rw2A8 ARG 41 HD2 -0.29 -0.14 -0.27 -0.04 3.22 2.48 1rw2A8 ARG 41 HD3 -0.22 0.03 -0.05 -0.04 3.22 2.94 1rw2A8 VAL 42 H -0.23 0.46 -0.36 -0.55 8.24 7.56 1rw2A8 VAL 42 HA -0.08 0.03 0.43 -0.75 4.13 3.75 1rw2A8 VAL 42 HB -0.07 0.23 0.26 -0.04 2.12 2.50 1rw2A8 VAL 42 HG13 -0.03 -0.03 -0.12 -0.04 0.97 0.75 1rw2A8 VAL 42 HG23 -0.07 0.02 0.02 -0.04 0.95 0.87 1rw2A8 LEU 43 H -0.06 0.50 -0.13 -0.55 8.37 8.14 1rw2A8 LEU 43 HA 0.01 -0.09 0.43 -0.75 4.35 3.95 1rw2A8 LEU 43 HB2 0.06 0.15 0.11 -0.04 1.64 1.92 1rw2A8 LEU 43 HB3 0.04 -0.23 0.04 -0.04 1.64 1.44 1rw2A8 LEU 43 HG 0.01 -0.02 -0.01 -0.04 1.64 1.57 1rw2A8 LEU 43 HD13 0.02 0.03 -0.04 -0.04 0.93 0.90 1rw2A8 LEU 43 HD23 0.02 -0.02 -0.09 -0.04 0.89 0.76 1rw2A8 VAL 44 H -0.06 0.47 -0.16 -0.55 8.24 7.94 1rw2A8 VAL 44 HA 0.06 0.09 0.36 -0.75 4.13 3.89 1rw2A8 VAL 44 HB -0.71 -0.04 0.02 -0.04 2.12 1.35 1rw2A8 VAL 44 HG13 0.07 0.02 -0.18 -0.04 0.97 0.84 1rw2A8 VAL 44 HG23 -0.25 0.01 -0.07 -0.04 0.95 0.60 1rw2A8 LYS 45 H -0.00 0.37 -0.32 -0.55 8.42 7.91 1rw2A8 LYS 45 HA 0.21 0.10 0.69 -0.75 4.32 4.56 1rw2A8 LYS 45 HB2 0.04 -0.08 0.10 -0.04 1.87 1.89 1rw2A8 LYS 45 HB3 0.04 -0.01 0.06 -0.04 1.79 1.85 1rw2A8 LYS 45 HG2 -0.04 0.08 0.23 -0.04 1.46 1.69 1rw2A8 LYS 45 HG3 -0.00 -0.03 -0.26 -0.04 1.46 1.13 1rw2A8 LYS 45 HD2 -0.04 -0.07 -0.05 -0.04 1.69 1.48 1rw2A8 LYS 45 HD3 -0.02 -0.03 -0.04 -0.04 1.68 1.54 1rw2A8 LYS 45 HE2 -0.07 0.03 -0.13 -0.04 2.99 2.77 1rw2A8 LYS 45 HE3 -0.12 -0.07 -0.58 -0.04 2.99 2.18 1rw2A8 GLN 46 H 0.03 0.19 -0.28 -0.55 8.47 7.88 1rw2A8 GLN 46 HA 0.02 0.17 0.86 -0.75 4.36 4.66 1rw2A8 GLN 46 HB2 0.01 0.00 0.16 -0.04 2.15 2.28 1rw2A8 GLN 46 HB3 0.01 -0.27 0.24 -0.04 2.02 1.96 1rw2A8 GLN 46 HG2 -0.01 0.13 0.02 -0.04 2.40 2.50 1rw2A8 GLN 46 HG3 -0.01 -0.11 0.02 -0.04 2.39 2.25 1rw2A8 GLN 46 HE21 -0.01 -0.03 -0.07 -0.04 6.97 6.81 1rw2A8 GLN 46 HE22 -0.01 -0.01 -0.03 -0.04 7.69 7.60 1rw2A8 LYS 47 H 0.02 0.07 0.16 -0.55 8.42 8.11 1rw2A8 LYS 47 HA 0.04 0.24 0.69 -0.75 4.32 4.54 1rw2A8 LYS 47 HB2 0.02 0.01 0.11 -0.04 1.87 1.97 1rw2A8 LYS 47 HB3 0.02 0.00 0.05 -0.04 1.79 1.82 1rw2A8 LYS 47 HG2 0.01 -0.07 0.07 -0.04 1.46 1.43 1rw2A8 LYS 47 HG3 0.02 0.04 -0.27 -0.04 1.46 1.21 1rw2A8 LYS 47 HD2 0.01 0.01 0.01 -0.04 1.69 1.68 1rw2A8 LYS 47 HD3 0.01 -0.02 -0.01 -0.04 1.68 1.62 1rw2A8 LYS 47 HE2 0.01 -0.01 -0.01 -0.04 2.99 2.93 1rw2A8 LYS 47 HE3 0.01 -0.00 -0.05 -0.04 2.99 2.91 1rw2A8 LYS 48 H 0.02 -0.03 -0.06 -0.55 8.42 7.79 1rw2A8 LYS 48 HA 0.02 0.01 0.34 -0.75 4.32 3.93 1rw2A8 LYS 48 HB2 0.01 0.04 0.12 -0.04 1.87 2.00 1rw2A8 LYS 48 HB3 0.02 -0.04 0.08 -0.04 1.79 1.80 1rw2A8 LYS 48 HG2 0.00 -0.01 -0.02 -0.04 1.46 1.39 1rw2A8 LYS 48 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 1rw2A8 LYS 48 HD2 0.00 0.02 -0.00 -0.04 1.69 1.66 1rw2A8 LYS 48 HD3 0.01 -0.06 0.04 -0.04 1.68 1.63 1rw2A8 LYS 48 HE2 0.00 0.05 -0.04 -0.04 2.99 2.96 1rw2A8 LYS 48 HE3 -0.01 -0.01 -0.06 -0.04 2.99 2.87 1rw2A8 ALA 49 H 0.04 0.09 0.03 -0.55 8.40 8.01 1rw2A8 ALA 49 HA 0.04 0.24 0.88 -0.75 4.34 4.75 1rw2A8 ALA 49 HB3 0.04 -0.06 -0.01 -0.04 1.41 1.33 1rw2A8 SER 50 H 0.06 -0.01 0.16 -0.55 8.46 8.13 1rw2A8 SER 50 HA 0.12 0.42 0.73 -0.75 4.49 5.00 1rw2A8 SER 50 HB2 0.13 -0.03 0.18 -0.04 3.95 4.19 1rw2A8 SER 50 HB3 0.08 0.20 0.10 -0.04 3.93 4.27 1rw2A8 PHE 51 H 0.25 0.30 0.16 -0.55 8.34 8.50 1rw2A8 PHE 51 HA -0.01 0.11 0.35 -0.75 4.62 4.32 1rw2A8 PHE 51 HB2 -0.03 0.14 0.15 -0.04 3.15 3.37 1rw2A8 PHE 51 HB3 0.10 -0.01 0.02 -0.04 3.06 3.13 1rw2A8 PHE 51 HD2 -0.45 -0.01 -0.03 -0.04 7.28 6.75 1rw2A8 PHE 51 HE2 -0.25 0.01 -0.06 -0.04 7.38 7.04 1rw2A8 PHE 51 HZ -0.26 0.02 -0.22 -0.04 7.32 6.82 1rw2A8 GLU 52 H 0.14 -0.03 -0.58 -0.55 8.60 7.58 1rw2A8 GLU 52 HA -0.03 0.21 0.78 -0.75 4.29 4.50 1rw2A8 GLU 52 HB2 0.03 0.07 0.03 -0.04 2.09 2.18 1rw2A8 GLU 52 HB3 0.10 0.03 0.03 -0.04 1.99 2.11 1rw2A8 GLU 52 HG2 0.05 -0.17 0.08 -0.04 2.34 2.27 1rw2A8 GLU 52 HG3 0.01 0.07 -0.20 -0.04 2.34 2.18 1rw2A8 GLU 53 H 0.03 0.06 0.01 -0.55 8.60 8.16 1rw2A8 GLU 53 HA -0.03 0.11 0.45 -0.75 4.29 4.07 1rw2A8 GLU 53 HB2 0.01 0.08 0.12 -0.04 2.09 2.26 1rw2A8 GLU 53 HB3 0.03 -0.15 0.20 -0.04 1.99 2.03 1rw2A8 GLU 53 HG2 0.01 0.02 -0.30 -0.04 2.34 2.03 1rw2A8 GLU 53 HG3 -0.00 -0.01 -0.05 -0.04 2.34 2.24 1rw2A8 ALA 54 H 0.04 0.55 -0.12 -0.55 8.40 8.32 1rw2A8 ALA 54 HA 0.07 0.03 0.32 -0.75 4.34 4.00 1rw2A8 ALA 54 HB3 0.22 0.06 -0.06 -0.04 1.41 1.58 1rw2A8 SER 55 H -0.13 0.19 -0.72 -0.55 8.46 7.25 1rw2A8 SER 55 HA -0.86 0.03 0.45 -0.75 4.49 3.35 1rw2A8 SER 55 HB2 -0.70 -0.00 -0.05 -0.04 3.95 3.15 1rw2A8 SER 55 HB3 -2.53 -0.01 0.08 -0.04 3.93 1.43 1rw2A8 ASN 56 H -0.20 0.61 -0.06 -0.55 8.53 8.33 1rw2A8 ASN 56 HA -0.14 -0.01 0.34 -0.75 4.76 4.19 1rw2A8 ASN 56 HB2 -0.07 0.05 0.30 -0.04 2.88 3.12 1rw2A8 ASN 56 HB3 -0.06 -0.02 0.01 -0.04 2.79 2.68 1rw2A8 ASN 56 HD21 -0.03 0.00 -0.01 -0.04 7.03 6.95 1rw2A8 ASN 56 HD22 -0.03 0.00 -0.03 -0.04 7.74 7.64 1rw2A8 GLN 57 H -0.07 0.61 -0.35 -0.55 8.47 8.11 1rw2A8 GLN 57 HA -0.03 0.04 0.48 -0.75 4.36 4.11 1rw2A8 GLN 57 HB2 -0.01 -0.01 0.02 -0.04 2.15 2.12 1rw2A8 GLN 57 HB3 0.00 0.09 0.05 -0.04 2.02 2.13 1rw2A8 GLN 57 HG2 0.00 -0.05 0.07 -0.04 2.40 2.38 1rw2A8 GLN 57 HG3 -0.00 -0.00 -0.01 -0.04 2.39 2.33 1rw2A8 GLN 57 HE21 -0.04 -0.05 -0.07 -0.04 6.97 6.78 1rw2A8 GLN 57 HE22 -0.03 -0.01 -0.27 -0.04 7.69 7.34 1rw2A8 LEU 58 H -0.12 0.42 -0.16 -0.55 8.37 7.96 1rw2A8 LEU 58 HA -0.04 0.04 0.55 -0.75 4.35 4.14 1rw2A8 LEU 58 HB2 -0.20 0.16 0.25 -0.04 1.64 1.82 1rw2A8 LEU 58 HB3 -0.39 0.01 0.18 -0.04 1.64 1.40 1rw2A8 LEU 58 HG 0.15 -0.04 0.12 -0.04 1.64 1.83 1rw2A8 LEU 58 HD13 -0.22 -0.02 -0.05 -0.04 0.93 0.61 1rw2A8 LEU 58 HD23 -0.03 -0.01 -0.05 -0.04 0.89 0.76 1rw2A8 ILE 59 H -0.22 0.87 0.07 -0.55 8.25 8.42 1rw2A8 ILE 59 HA -0.06 0.05 0.38 -0.75 4.18 3.80 1rw2A8 ILE 59 HB -0.10 0.06 -0.02 -0.04 1.89 1.78 1rw2A8 ILE 59 HG12 -0.21 0.01 0.00 -0.04 1.49 1.26 1rw2A8 ILE 59 HG13 -0.42 -0.03 0.06 -0.04 1.21 0.78 1rw2A8 ILE 59 HG23 0.01 0.00 -0.04 -0.04 0.93 0.86 1rw2A8 ILE 59 HD13 -0.28 -0.01 -0.19 -0.04 0.88 0.37 1rw2A8 ASN 60 H -0.06 0.46 -0.29 -0.55 8.53 8.09 1rw2A8 ASN 60 HA -0.05 0.04 0.43 -0.75 4.76 4.42 1rw2A8 ASN 60 HB2 -0.03 0.10 0.32 -0.04 2.88 3.24 1rw2A8 ASN 60 HB3 -0.02 -0.06 -0.03 -0.04 2.79 2.64 1rw2A8 ASN 60 HD21 -0.03 -0.03 -0.03 -0.04 7.03 6.90 1rw2A8 ASN 60 HD22 -0.03 -0.03 -0.03 -0.04 7.74 7.61 1rw2A8 HIS 61 H 0.08 0.60 -0.26 -0.55 8.41 8.28 1rw2A8 HIS 61 HA -0.05 0.00 0.49 -0.75 4.63 4.32 1rw2A8 HIS 61 HB2 -0.05 -0.07 0.15 -0.04 3.26 3.25 1rw2A8 HIS 61 HB3 -0.04 0.31 0.31 -0.04 3.20 3.73 1rw2A8 HIS 61 HD2 -0.10 -0.02 -0.00 -0.04 6.97 6.80 1rw2A8 HIS 61 HE1 -0.05 -0.03 -0.09 -0.04 7.75 7.53 1rw2A8 ILE 62 H 0.06 0.45 -0.33 -0.55 8.25 7.88 1rw2A8 ILE 62 HA -0.17 -0.03 0.43 -0.75 4.18 3.65 1rw2A8 ILE 62 HB -0.01 0.20 0.20 -0.04 1.89 2.24 1rw2A8 ILE 62 HG12 0.32 0.29 0.11 -0.04 1.49 2.17 1rw2A8 ILE 62 HG13 0.06 -0.07 -0.03 -0.04 1.21 1.13 1rw2A8 ILE 62 HG23 0.01 -0.02 -0.03 -0.04 0.93 0.85 1rw2A8 ILE 62 HD13 0.11 -0.04 0.04 -0.04 0.88 0.94 1rw2A8 GLU 63 H -0.09 0.31 -0.52 -0.55 8.60 7.76 1rw2A8 GLU 63 HA -0.18 0.05 0.50 -0.75 4.29 3.91 1rw2A8 GLU 63 HB2 -0.08 0.20 0.22 -0.04 2.09 2.39 1rw2A8 GLU 63 HB3 -0.10 -0.04 -0.02 -0.04 1.99 1.78 1rw2A8 GLU 63 HG2 -0.07 -0.01 -0.04 -0.04 2.34 2.18 1rw2A8 GLU 63 HG3 -0.06 0.22 -0.07 -0.04 2.34 2.39 1rw2A8 GLN 64 H -0.13 0.51 -0.08 -0.55 8.47 8.22 1rw2A8 GLN 64 HA -0.15 0.04 0.43 -0.75 4.36 3.93 1rw2A8 GLN 64 HB2 -0.14 0.14 0.20 -0.04 2.15 2.31 1rw2A8 GLN 64 HB3 -0.11 -0.05 0.04 -0.04 2.02 1.86 1rw2A8 GLN 64 HG2 -0.08 -0.03 0.04 -0.04 2.40 2.28 1rw2A8 GLN 64 HG3 -0.07 0.24 0.11 -0.04 2.39 2.63 1rw2A8 GLN 64 HE21 -0.05 -0.00 -0.00 -0.04 6.97 6.87 1rw2A8 GLN 64 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1rw2A8 PHE 65 H -0.14 0.54 -0.15 -0.55 8.34 8.04 1rw2A8 PHE 65 HA -0.15 -0.01 0.45 -0.75 4.62 4.15 1rw2A8 PHE 65 HB2 -0.29 -0.08 0.05 -0.04 3.15 2.79 1rw2A8 PHE 65 HB3 -0.38 0.10 0.15 -0.04 3.06 2.89 1rw2A8 PHE 65 HD2 -0.06 -0.03 -0.03 -0.04 7.28 7.13 1rw2A8 PHE 65 HE2 -0.12 0.13 -0.03 -0.04 7.38 7.32 1rw2A8 PHE 65 HZ 0.12 -0.11 -0.05 -0.04 7.32 7.24 1rw2A8 LEU 66 H -0.62 0.65 -0.16 -0.55 8.37 7.69 1rw2A8 LEU 66 HA -1.13 -0.05 0.32 -0.75 4.35 2.73 1rw2A8 LEU 66 HB2 -0.39 0.04 0.20 -0.04 1.64 1.45 1rw2A8 LEU 66 HB3 -0.33 -0.05 0.05 -0.04 1.64 1.26 1rw2A8 LEU 66 HG -0.89 0.10 0.09 -0.04 1.64 0.90 1rw2A8 LEU 66 HD13 -0.33 -0.03 -0.06 -0.04 0.93 0.48 1rw2A8 LEU 66 HD23 -0.64 -0.03 0.04 -0.04 0.89 0.22 1rw2A8 ASP 67 H -0.30 0.11 -1.10 -0.55 8.40 6.56 1rw2A8 ASP 67 HA -0.24 -0.01 0.66 -0.75 4.63 4.28 1rw2A8 ASP 67 HB2 -0.22 0.02 0.11 -0.04 2.71 2.57 1rw2A8 ASP 67 HB3 -0.26 0.20 0.21 -0.04 2.70 2.80 1rw2A8 THR 68 H -0.19 0.35 0.05 -0.55 8.28 7.95 1rw2A8 THR 68 HA -0.13 -0.00 0.49 -0.75 4.39 4.00 1rw2A8 THR 68 HB -0.01 0.06 0.22 -0.04 4.32 4.55 1rw2A8 THR 68 HG23 0.21 -0.07 0.03 -0.04 1.22 1.35 1rw2A8 ASN 69 H 0.03 0.03 0.19 -0.55 8.53 8.24 1rw2A8 ASN 69 HA 0.01 0.28 0.87 -0.75 4.76 5.17 1rw2A8 ASN 69 HB2 0.04 -0.04 0.09 -0.04 2.88 2.93 1rw2A8 ASN 69 HB3 0.02 -0.03 0.16 -0.04 2.79 2.89 1rw2A8 ASN 69 HD21 0.14 0.01 -0.01 -0.04 7.03 7.13 1rw2A8 ASN 69 HD22 0.09 -0.03 0.01 -0.04 7.74 7.77 1rw2A8 GLU 70 H 0.10 0.03 0.04 -0.55 8.60 8.21 1rw2A8 GLU 70 HA -0.03 0.10 0.61 -0.75 4.29 4.22 1rw2A8 GLU 70 HB2 0.16 -0.00 0.04 -0.04 2.09 2.24 1rw2A8 GLU 70 HB3 -0.06 -0.01 0.14 -0.04 1.99 2.01 1rw2A8 GLU 70 HG2 0.08 -0.16 0.16 -0.04 2.34 2.38 1rw2A8 GLU 70 HG3 0.14 0.08 0.08 -0.04 2.34 2.59 1rw2A8 THR 71 H -0.15 0.16 0.21 -0.55 8.28 7.96 1rw2A8 THR 71 HA 0.01 0.23 0.92 -0.75 4.39 4.80 1rw2A8 THR 71 HB -1.67 -0.07 0.09 -0.04 4.32 2.64 1rw2A8 THR 71 HG23 -0.50 0.05 -0.08 -0.04 1.22 0.64 1rw2A8 PRO 72 HA -0.14 0.11 0.45 -0.51 4.44 4.34 1rw2A8 PRO 72 HB2 -1.16 0.04 -0.02 -0.04 2.28 1.11 1rw2A8 PRO 72 HB3 -0.38 0.10 0.09 -0.04 2.02 1.79 1rw2A8 PRO 72 HG2 -0.38 0.10 0.08 -0.04 2.03 1.78 1rw2A8 PRO 72 HG3 -0.22 0.10 0.12 -0.04 2.03 1.98 1rw2A8 PRO 72 HD2 -0.23 0.04 0.12 -0.04 3.68 3.58 1rw2A8 PRO 72 HD3 -0.19 0.12 0.23 -0.04 3.65 3.77 1rw2A8 TYR 73 H -0.42 0.11 -0.66 -0.55 8.29 6.77 1rw2A8 TYR 73 HA -0.31 0.11 0.51 -0.75 4.56 4.12 1rw2A8 TYR 73 HB2 -1.23 0.12 -0.12 -0.04 3.06 1.79 1rw2A8 TYR 73 HB3 -0.98 0.02 0.00 -0.04 2.98 1.99 1rw2A8 TYR 73 HD2 -0.06 0.03 -0.08 -0.04 7.15 7.00 1rw2A8 TYR 73 HE2 -0.02 0.07 0.04 -0.04 6.85 6.91 1rw2A8 PHE 74 H 0.10 0.41 -0.20 -0.55 8.34 8.10 1rw2A8 PHE 74 HA 0.13 0.14 0.58 -0.75 4.62 4.72 1rw2A8 PHE 74 HB2 0.48 0.00 0.11 -0.04 3.15 3.70 1rw2A8 PHE 74 HB3 0.37 0.04 0.19 -0.04 3.06 3.62 1rw2A8 PHE 74 HD2 0.16 -0.12 -0.01 -0.04 7.28 7.27 1rw2A8 PHE 74 HE2 0.08 0.02 -0.06 -0.04 7.38 7.37 1rw2A8 PHE 74 HZ 0.06 0.03 -0.03 -0.04 7.32 7.33 1rw2A8 MET 75 H 0.51 0.36 -0.06 -0.55 8.47 8.74 1rw2A8 MET 75 HA -0.21 0.15 0.57 -0.75 4.52 4.27 1rw2A8 MET 75 HB2 0.02 0.04 -0.05 -0.04 2.15 2.12 1rw2A8 MET 75 HB3 -0.10 0.05 0.07 -0.04 2.03 2.02 1rw2A8 MET 75 HG2 0.68 0.00 0.05 -0.04 2.63 3.32 1rw2A8 MET 75 HG3 0.25 0.03 0.12 -0.04 2.56 2.91 1rw2A8 MET 75 HE3 0.12 0.00 -0.00 -0.04 2.10 2.18 1rw2A8 LYS 76 H 0.03 0.23 -0.23 -0.55 8.42 7.90 1rw2A8 LYS 76 HA 0.03 0.07 0.45 -0.75 4.32 4.12 1rw2A8 LYS 76 HB2 0.03 0.17 0.20 -0.04 1.87 2.22 1rw2A8 LYS 76 HB3 0.02 -0.03 0.16 -0.04 1.79 1.90 1rw2A8 LYS 76 HG2 0.05 -0.10 0.12 -0.04 1.46 1.49 1rw2A8 LYS 76 HG3 0.07 0.06 0.06 -0.04 1.46 1.61 1rw2A8 LYS 76 HD2 0.10 -0.04 -0.01 -0.04 1.69 1.69 1rw2A8 LYS 76 HD3 0.27 0.01 -0.03 -0.04 1.68 1.89 1rw2A8 LYS 76 HE2 0.07 -0.09 -0.32 -0.04 2.99 2.61 1rw2A8 LYS 76 HE3 0.13 -0.03 -0.08 -0.04 2.99 2.97 1rw2A8 SER 77 H -0.05 0.15 -0.81 -0.55 8.46 7.21 1rw2A8 SER 77 HA 0.03 -0.02 0.52 -0.75 4.49 4.27 1rw2A8 SER 77 HB2 0.05 -0.06 0.09 -0.04 3.95 3.99 1rw2A8 SER 77 HB3 -0.04 0.26 0.30 -0.04 3.93 4.41 1rw2A8 ILE 78 H 0.11 0.46 -0.16 -0.55 8.25 8.11 1rw2A8 ILE 78 HA 0.23 0.03 0.39 -0.75 4.18 4.08 1rw2A8 ILE 78 HB 0.03 0.05 0.22 -0.04 1.89 2.15 1rw2A8 ILE 78 HG12 -0.02 0.04 -0.09 -0.04 1.49 1.38 1rw2A8 ILE 78 HG13 0.07 -0.02 0.01 -0.04 1.21 1.23 1rw2A8 ILE 78 HG23 0.02 0.02 -0.11 -0.04 0.93 0.81 1rw2A8 ILE 78 HD13 0.14 -0.00 -0.03 -0.04 0.88 0.95 1rw2A8 ASP 79 H 0.05 0.38 -0.50 -0.55 8.40 7.78 1rw2A8 ASP 79 HA 0.05 0.04 0.37 -0.75 4.63 4.33 1rw2A8 ASP 79 HB2 0.04 0.10 0.21 -0.04 2.71 3.01 1rw2A8 ASP 79 HB3 0.04 -0.07 -0.01 -0.04 2.70 2.61 1rw2A8 CYS 80 H 0.07 0.52 -0.17 -0.55 8.50 8.37 1rw2A8 CYS 80 HA 0.07 -0.08 0.47 -0.75 4.58 4.29 1rw2A8 CYS 80 HB2 0.05 -0.10 0.04 -0.04 2.97 2.91 1rw2A8 CYS 80 HB3 0.09 0.10 0.20 -0.04 2.97 3.31 1rw2A8 ILE 81 H 0.10 0.72 -0.14 -0.55 8.25 8.38 1rw2A8 ILE 81 HA -0.07 -0.03 0.36 -0.75 4.18 3.69 1rw2A8 ILE 81 HB 0.23 0.26 0.20 -0.04 1.89 2.54 1rw2A8 ILE 81 HG12 0.59 0.00 -0.02 -0.04 1.49 2.02 1rw2A8 ILE 81 HG13 0.27 -0.08 -0.00 -0.04 1.21 1.35 1rw2A8 ILE 81 HG23 0.43 -0.01 -0.15 -0.04 0.93 1.16 1rw2A8 ILE 81 HD13 0.43 0.05 -0.15 -0.04 0.88 1.16 1rw2A8 ARG 82 H 0.10 0.56 -0.28 -0.55 8.46 8.29 1rw2A8 ARG 82 HA 0.06 -0.00 0.40 -0.75 4.34 4.05 1rw2A8 ARG 82 HB2 0.06 0.10 0.26 -0.04 1.90 2.28 1rw2A8 ARG 82 HB3 0.04 -0.07 -0.01 -0.04 1.80 1.73 1rw2A8 ARG 82 HG2 0.04 -0.03 0.01 -0.04 1.67 1.64 1rw2A8 ARG 82 HG3 0.05 -0.04 0.06 -0.04 1.67 1.69 1rw2A8 ARG 82 HD2 0.09 -0.01 -0.00 -0.04 3.22 3.26 1rw2A8 ARG 82 HD3 0.06 -0.02 -0.31 -0.04 3.22 2.91 1rw2A8 ALA 83 H 0.07 0.43 -0.37 -0.55 8.40 7.98 1rw2A8 ALA 83 HA 0.09 -0.00 0.43 -0.75 4.34 4.10 1rw2A8 ALA 83 HB3 0.21 0.03 0.13 -0.04 1.41 1.73 1rw2A8 PHE 84 H 0.01 0.58 -0.07 -0.55 8.34 8.30 1rw2A8 PHE 84 HA -0.09 0.02 0.48 -0.75 4.62 4.27 1rw2A8 PHE 84 HB2 -0.84 0.06 0.10 -0.04 3.15 2.43 1rw2A8 PHE 84 HB3 -0.71 0.02 -0.07 -0.04 3.06 2.27 1rw2A8 PHE 84 HD2 -1.02 -0.00 -0.03 -0.04 7.28 6.19 1rw2A8 PHE 84 HE2 -1.68 -0.00 -0.15 -0.04 7.38 5.51 1rw2A8 PHE 84 HZ -1.00 0.07 0.02 -0.04 7.32 6.36 1rw2A8 ARG 85 H 0.05 0.31 -0.54 -0.55 8.46 7.72 1rw2A8 ARG 85 HA -0.27 0.02 0.44 -0.75 4.34 3.77 1rw2A8 ARG 85 HB2 -0.02 0.09 0.28 -0.04 1.90 2.21 1rw2A8 ARG 85 HB3 -0.16 -0.02 0.01 -0.04 1.80 1.58 1rw2A8 ARG 85 HG2 -1.13 -0.08 -0.02 -0.04 1.67 0.41 1rw2A8 ARG 85 HG3 0.07 0.19 -0.10 -0.04 1.67 1.79 1rw2A8 ARG 85 HD2 0.18 -0.00 -0.10 -0.04 3.22 3.26 1rw2A8 ARG 85 HD3 0.08 -0.04 -0.20 -0.04 3.22 3.02 1rw2A8 GLU 86 H 0.02 0.57 0.07 -0.55 8.60 8.71 1rw2A8 GLU 86 HA 0.02 0.07 0.46 -0.75 4.29 4.08 1rw2A8 GLU 86 HB2 0.04 0.05 0.12 -0.04 2.09 2.26 1rw2A8 GLU 86 HB3 0.03 -0.02 0.04 -0.04 1.99 2.00 1rw2A8 GLU 86 HG2 0.01 -0.02 0.05 -0.04 2.34 2.35 1rw2A8 GLU 86 HG3 0.02 0.13 0.14 -0.04 2.34 2.58 1rw2A8 GLU 87 H 0.09 0.41 -0.16 -0.55 8.60 8.39 1rw2A8 GLU 87 HA 0.16 0.05 0.37 -0.75 4.29 4.12 1rw2A8 GLU 87 HB2 0.15 0.12 0.13 -0.04 2.09 2.46 1rw2A8 GLU 87 HB3 0.30 -0.04 -0.04 -0.04 1.99 2.17 1rw2A8 GLU 87 HG2 0.08 0.08 0.09 -0.04 2.34 2.55 1rw2A8 GLU 87 HG3 0.00 -0.08 -0.02 -0.04 2.34 2.20 1rw2A8 ALA 88 H 0.23 0.38 -0.55 -0.55 8.40 7.90 1rw2A8 ALA 88 HA -0.03 -0.01 0.41 -0.75 4.34 3.95 1rw2A8 ALA 88 HB3 0.42 0.13 0.16 -0.04 1.41 2.08 1rw2A8 ILE 89 H 0.08 0.40 -0.20 -0.55 8.25 7.99 1rw2A8 ILE 89 HA 0.05 -0.02 0.39 -0.75 4.18 3.85 1rw2A8 ILE 89 HB 0.04 0.07 0.20 -0.04 1.89 2.16 1rw2A8 ILE 89 HG12 0.06 0.01 0.13 -0.04 1.49 1.65 1rw2A8 ILE 89 HG13 0.04 -0.02 0.08 -0.04 1.21 1.26 1rw2A8 ILE 89 HG23 0.02 0.04 -0.10 -0.04 0.93 0.85 1rw2A8 ILE 89 HD13 0.02 -0.01 0.06 -0.04 0.88 0.91 1rw2A8 LYS 90 H 0.04 0.28 -0.47 -0.55 8.42 7.71 1rw2A8 LYS 90 HA -0.07 0.10 0.65 -0.75 4.32 4.24 1rw2A8 LYS 90 HB2 -0.00 0.12 0.10 -0.04 1.87 2.04 1rw2A8 LYS 90 HB3 -0.13 -0.03 0.07 -0.04 1.79 1.65 1rw2A8 LYS 90 HG2 0.01 0.14 0.02 -0.04 1.46 1.58 1rw2A8 LYS 90 HG3 -0.01 -0.04 -0.01 -0.04 1.46 1.36 1rw2A8 LYS 90 HD2 -0.03 0.03 -0.11 -0.04 1.69 1.53 1rw2A8 LYS 90 HD3 -0.01 -0.02 -0.04 -0.04 1.68 1.56 1rw2A8 LYS 90 HE2 -0.08 0.02 0.04 -0.04 2.99 2.92 1rw2A8 LYS 90 HE3 -0.04 -0.02 0.00 -0.04 2.99 2.89 1rw2A8 PHE 91 H -0.01 0.34 -0.07 -0.55 8.34 8.04 1rw2A8 PHE 91 HA -0.27 0.14 0.61 -0.75 4.62 4.35 1rw2A8 PHE 91 HB2 -1.24 0.09 0.11 -0.04 3.15 2.06 1rw2A8 PHE 91 HB3 -1.31 -0.12 0.14 -0.04 3.06 1.73 1rw2A8 PHE 91 HD2 -0.24 0.08 0.05 -0.04 7.28 7.14 1rw2A8 PHE 91 HE2 -0.01 0.05 0.01 -0.04 7.38 7.38 1rw2A8 PHE 91 HZ -0.01 0.13 -0.34 -0.04 7.32 7.06 1rw2A8 SER 92 H -0.07 0.18 -0.81 -0.55 8.46 7.22 1rw2A8 SER 92 HA 0.00 0.03 0.23 -0.75 4.49 3.99 1rw2A8 SER 92 HB2 -0.03 0.10 -0.12 -0.04 3.95 3.86 1rw2A8 SER 92 HB3 -0.00 -0.10 0.17 -0.04 3.93 3.97 1rw2A8 GLU 93 H 0.04 0.54 -0.27 -0.55 8.60 8.36 1rw2A8 GLU 93 HA 0.13 0.13 0.95 -0.75 4.29 4.74 1rw2A8 GLU 93 HB2 0.25 0.04 0.07 -0.04 2.09 2.41 1rw2A8 GLU 93 HB3 0.40 -0.22 0.03 -0.04 1.99 2.15 1rw2A8 GLU 93 HG2 0.03 0.48 -0.28 -0.04 2.34 2.53 1rw2A8 GLU 93 HG3 0.41 -0.11 -0.05 -0.04 2.34 2.56 1rw2A8 GLU 94 H 0.12 0.25 -0.02 -0.55 8.60 8.40 1rw2A8 GLU 94 HA 0.20 0.21 0.49 -0.75 4.29 4.43 1rw2A8 GLU 94 HB2 0.09 0.11 -0.31 -0.04 2.09 1.94 1rw2A8 GLU 94 HB3 0.10 -0.01 -0.29 -0.04 1.99 1.75 1rw2A8 GLU 94 HG2 0.08 -0.04 0.09 -0.04 2.34 2.43 1rw2A8 GLU 94 HG3 0.07 0.00 0.00 -0.04 2.34 2.37 1rw2A8 GLN 95 H 0.11 0.14 0.03 -0.55 8.47 8.21 1rw2A8 GLN 95 HA 0.06 0.10 0.37 -0.75 4.36 4.13 1rw2A8 GLN 95 HB2 0.05 0.05 0.01 -0.04 2.15 2.22 1rw2A8 GLN 95 HB3 0.06 0.08 0.10 -0.04 2.02 2.21 1rw2A8 GLN 95 HG2 0.11 -0.07 0.06 -0.04 2.40 2.47 1rw2A8 GLN 95 HG3 0.11 0.02 -0.18 -0.04 2.39 2.31 1rw2A8 GLN 95 HE21 0.10 -0.04 -0.05 -0.04 6.97 6.94 1rw2A8 GLN 95 HE22 0.06 0.04 -0.02 -0.04 7.69 7.73 1rw2A8 ARG 96 H 0.21 0.07 -0.49 -0.55 8.46 7.71 1rw2A8 ARG 96 HA 0.15 0.05 0.32 -0.75 4.34 4.10 1rw2A8 ARG 96 HB2 0.41 -0.03 -0.02 -0.04 1.90 2.22 1rw2A8 ARG 96 HB3 0.48 0.13 -0.10 -0.04 1.80 2.27 1rw2A8 ARG 96 HG2 0.18 -0.07 -0.02 -0.04 1.67 1.72 1rw2A8 ARG 96 HG3 0.44 0.08 -0.06 -0.04 1.67 2.09 1rw2A8 ARG 96 HD2 -0.26 0.06 0.13 -0.04 3.22 3.11 1rw2A8 ARG 96 HD3 -0.30 0.04 -0.00 -0.04 3.22 2.92 1rw2A8 PHE 97 H 0.36 0.28 -0.44 -0.55 8.34 7.98 1rw2A8 PHE 97 HA -0.07 0.08 0.36 -0.75 4.62 4.24 1rw2A8 PHE 97 HB2 0.18 0.10 0.11 -0.04 3.15 3.50 1rw2A8 PHE 97 HB3 0.02 0.07 0.14 -0.04 3.06 3.24 1rw2A8 PHE 97 HD2 -0.45 -0.03 -0.00 -0.04 7.28 6.75 1rw2A8 PHE 97 HE2 -0.08 -0.00 -0.07 -0.04 7.38 7.18 1rw2A8 PHE 97 HZ 0.01 0.07 -0.06 -0.04 7.32 7.29 1rw2A8 ASN 98 H -0.02 0.40 -0.05 -0.55 8.53 8.32 1rw2A8 ASN 98 HA -0.41 0.01 0.29 -0.75 4.76 3.89 1rw2A8 ASN 98 HB2 -0.14 -0.02 0.09 -0.04 2.88 2.76 1rw2A8 ASN 98 HB3 -0.17 -0.05 0.07 -0.04 2.79 2.60 1rw2A8 ASN 98 HD21 -0.03 -0.06 -0.01 -0.04 7.03 6.89 1rw2A8 ASN 98 HD22 0.01 -0.05 -0.01 -0.04 7.74 7.65 1rw2A8 ASN 99 H -0.02 0.32 -0.81 -0.55 8.53 7.47 1rw2A8 ASN 99 HA -0.04 0.08 0.54 -0.75 4.76 4.58 1rw2A8 ASN 99 HB2 0.02 0.10 0.02 -0.04 2.88 2.99 1rw2A8 ASN 99 HB3 0.05 0.07 0.15 -0.04 2.79 3.02 1rw2A8 ASN 99 HD21 -0.02 -0.00 0.08 -0.04 7.03 7.05 1rw2A8 ASN 99 HD22 -0.01 0.01 -0.03 -0.04 7.74 7.66 1rw2A8 PHE 100 H 0.05 0.75 0.13 -0.55 8.34 8.72 1rw2A8 PHE 100 HA -0.07 0.05 0.49 -0.75 4.62 4.33 1rw2A8 PHE 100 HB2 -0.17 -0.06 0.10 -0.04 3.15 2.98 1rw2A8 PHE 100 HB3 -0.23 0.03 0.13 -0.04 3.06 2.95 1rw2A8 PHE 100 HD2 -0.02 0.04 -0.16 -0.04 7.28 7.10 1rw2A8 PHE 100 HE2 0.14 -0.01 -0.13 -0.04 7.38 7.34 1rw2A8 PHE 100 HZ -0.02 0.10 -0.08 -0.04 7.32 7.28 1rw2A8 LEU 101 H -0.47 0.43 -0.39 -0.55 8.37 7.39 1rw2A8 LEU 101 HA -0.16 0.13 0.57 -0.75 4.35 4.14 1rw2A8 LEU 101 HB2 -0.51 0.03 -0.06 -0.04 1.64 1.06 1rw2A8 LEU 101 HB3 -0.58 0.15 0.05 -0.04 1.64 1.23 1rw2A8 LEU 101 HG -0.26 0.10 -0.07 -0.04 1.64 1.37 1rw2A8 LEU 101 HD13 -0.64 0.04 -0.48 -0.04 0.93 -0.19 1rw2A8 LEU 101 HD23 -0.37 -0.07 -0.07 -0.04 0.89 0.34 1rw2A8 LYS 102 H -0.19 0.48 -0.15 -0.55 8.42 8.00 1rw2A8 LYS 102 HA -0.16 0.07 0.56 -0.75 4.32 4.03 1rw2A8 LYS 102 HB2 -0.10 0.20 0.21 -0.04 1.87 2.15 1rw2A8 LYS 102 HB3 -0.08 -0.03 0.11 -0.04 1.79 1.75 1rw2A8 LYS 102 HG2 -0.18 0.05 0.16 -0.04 1.46 1.45 1rw2A8 LYS 102 HG3 -0.09 -0.02 0.07 -0.04 1.46 1.38 1rw2A8 LYS 102 HD2 -0.30 -0.06 -0.09 -0.04 1.69 1.19 1rw2A8 LYS 102 HD3 -0.23 -0.06 0.03 -0.04 1.68 1.39 1rw2A8 LYS 102 HE2 -0.14 -0.02 0.13 -0.04 2.99 2.92 1rw2A8 LYS 102 HE3 -0.26 0.03 0.01 -0.04 2.99 2.73 1rw2A8 ALA 103 H -0.05 0.28 -0.42 -0.55 8.40 7.66 1rw2A8 ALA 103 HA -0.02 0.10 0.60 -0.75 4.34 4.26 1rw2A8 ALA 103 HB3 0.00 -0.01 0.07 -0.04 1.41 1.43 1rw2A8 LEU 104 H 0.06 0.44 -0.22 -0.55 8.37 8.11 1rw2A8 LEU 104 HA 0.09 0.05 0.42 -0.75 4.35 4.16 1rw2A8 LEU 104 HB2 0.30 -0.05 0.05 -0.04 1.64 1.89 1rw2A8 LEU 104 HB3 0.23 0.06 0.18 -0.04 1.64 2.06 1rw2A8 LEU 104 HG 0.13 0.04 0.27 -0.04 1.64 2.03 1rw2A8 LEU 104 HD13 0.37 0.01 -0.25 -0.04 0.93 1.02 1rw2A8 LEU 104 HD23 0.43 -0.00 -0.01 -0.04 0.89 1.27 1rw2A8 GLN 105 H 0.02 0.41 -0.29 -0.55 8.47 8.06 1rw2A8 GLN 105 HA 0.00 0.06 0.43 -0.75 4.36 4.10 1rw2A8 GLN 105 HB2 -0.04 0.01 0.09 -0.04 2.15 2.17 1rw2A8 GLN 105 HB3 -0.11 0.25 0.23 -0.04 2.02 2.35 1rw2A8 GLN 105 HG2 -0.31 -0.05 -0.04 -0.04 2.40 1.97 1rw2A8 GLN 105 HG3 -0.24 0.05 -0.40 -0.04 2.39 1.75 1rw2A8 GLN 105 HE21 -1.63 0.03 -0.08 -0.04 6.97 5.26 1rw2A8 GLN 105 HE22 -0.45 -0.01 -0.08 -0.04 7.69 7.11 1rw2A8 GLU 106 H -0.07 0.45 -0.23 -0.55 8.60 8.20 1rw2A8 GLU 106 HA -0.10 0.02 0.39 -0.75 4.29 3.84 1rw2A8 GLU 106 HB2 -0.05 -0.07 0.11 -0.04 2.09 2.04 1rw2A8 GLU 106 HB3 -0.06 0.16 0.23 -0.04 1.99 2.28 1rw2A8 GLU 106 HG2 -0.03 0.03 0.31 -0.04 2.34 2.60 1rw2A8 GLU 106 HG3 -0.03 -0.00 -0.22 -0.04 2.34 2.04 1rw2A8 LYS 107 H -0.01 0.33 -0.76 -0.55 8.42 7.42 1rw2A8 LYS 107 HA -0.02 -0.03 0.42 -0.75 4.32 3.94 1rw2A8 LYS 107 HB2 0.00 0.16 0.12 -0.04 1.87 2.11 1rw2A8 LYS 107 HB3 0.04 0.24 0.15 -0.04 1.79 2.18 1rw2A8 LYS 107 HG2 -0.02 -0.06 0.01 -0.04 1.46 1.35 1rw2A8 LYS 107 HG3 -0.02 -0.06 -0.04 -0.04 1.46 1.30 1rw2A8 LYS 107 HD2 -0.01 -0.03 -0.40 -0.04 1.69 1.21 1rw2A8 LYS 107 HD3 -0.05 -0.04 -0.12 -0.04 1.68 1.44 1rw2A8 LYS 107 HE2 -0.04 -0.07 -0.08 -0.04 2.99 2.76 1rw2A8 LYS 107 HE3 0.07 0.20 -0.13 -0.04 2.99 3.08 1rw2A8 VAL 108 H 0.04 0.45 -0.05 -0.55 8.24 8.13 1rw2A8 VAL 108 HA 0.06 0.01 0.28 -0.75 4.13 3.73 1rw2A8 VAL 108 HB 0.16 -0.04 -0.00 -0.04 2.12 2.20 1rw2A8 VAL 108 HG13 0.26 -0.03 0.09 -0.04 0.97 1.25 1rw2A8 VAL 108 HG23 -0.20 0.02 -0.12 -0.04 0.95 0.61 1rw2A8 GLU 109 H -0.09 0.30 -0.61 -0.55 8.60 7.65 1rw2A8 GLU 109 HA -0.13 0.01 0.46 -0.75 4.29 3.88 1rw2A8 GLU 109 HB2 -0.18 -0.06 0.06 -0.04 2.09 1.87 1rw2A8 GLU 109 HB3 -0.09 0.20 0.19 -0.04 1.99 2.25 1rw2A8 GLU 109 HG2 -0.09 -0.09 -0.01 -0.04 2.34 2.11 1rw2A8 GLU 109 HG3 -0.07 0.02 -0.18 -0.04 2.34 2.06 1rw2A8 ILE 110 H -0.05 0.46 0.04 -0.55 8.25 8.15 1rw2A8 ILE 110 HA -0.03 -0.07 0.42 -0.75 4.18 3.74 1rw2A8 ILE 110 HB -0.02 0.11 0.24 -0.04 1.89 2.17 1rw2A8 ILE 110 HG12 -0.02 -0.08 0.03 -0.04 1.49 1.37 1rw2A8 ILE 110 HG13 -0.02 -0.05 0.07 -0.04 1.21 1.16 1rw2A8 ILE 110 HG23 -0.02 -0.04 -0.14 -0.04 0.93 0.70 1rw2A8 ILE 110 HD13 -0.04 -0.01 0.03 -0.04 0.88 0.83 1rw2A8 LYS 111 H -0.02 0.48 -0.22 -0.55 8.42 8.11 1rw2A8 LYS 111 HA 0.00 0.09 0.78 -0.75 4.32 4.44 1rw2A8 LYS 111 HB2 -0.01 0.12 0.02 -0.04 1.87 1.96 1rw2A8 LYS 111 HB3 -0.00 -0.32 0.16 -0.04 1.79 1.59 1rw2A8 LYS 111 HG2 0.01 -0.00 0.02 -0.04 1.46 1.45 1rw2A8 LYS 111 HG3 -0.01 -0.03 -0.09 -0.04 1.46 1.29 1rw2A8 LYS 111 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.66 1rw2A8 LYS 111 HD3 -0.01 -0.05 -0.00 -0.04 1.68 1.58 1rw2A8 LYS 111 HE2 -0.05 0.05 -0.09 -0.04 2.99 2.86 1rw2A8 LYS 111 HE3 -0.08 0.01 -0.07 -0.04 2.99 2.81 1rw2A8 GLN 112 H 0.02 0.03 0.09 -0.55 8.47 8.06 1rw2A8 GLN 112 HA 0.03 0.24 0.76 -0.75 4.36 4.62 1rw2A8 GLN 112 HB2 0.05 0.10 0.26 -0.04 2.15 2.51 1rw2A8 GLN 112 HB3 0.08 -0.23 0.30 -0.04 2.02 2.13 1rw2A8 GLN 112 HG2 0.03 0.03 0.03 -0.04 2.40 2.46 1rw2A8 GLN 112 HG3 0.05 -0.02 0.09 -0.04 2.39 2.47 1rw2A8 GLN 112 HE21 0.05 -0.05 0.06 -0.04 6.97 6.99 1rw2A8 GLN 112 HE22 0.02 0.02 0.04 -0.04 7.69 7.73 1rw2A8 LEU 113 H 0.11 0.14 0.20 -0.55 8.37 8.27 1rw2A8 LEU 113 HA 0.21 -0.01 0.40 -0.75 4.35 4.20 1rw2A8 LEU 113 HB2 0.13 0.39 -0.12 -0.04 1.64 2.00 1rw2A8 LEU 113 HB3 0.24 -0.15 0.23 -0.04 1.64 1.93 1rw2A8 LEU 113 HG -0.10 0.02 -0.00 -0.04 1.64 1.51 1rw2A8 LEU 113 HD13 -0.10 0.06 0.13 -0.04 0.93 0.97 1rw2A8 LEU 113 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 1rw2A8 ASN 114 H 0.08 0.09 -0.38 -0.55 8.53 7.77 1rw2A8 ASN 114 HA 0.18 0.18 0.31 -0.75 4.76 4.68 1rw2A8 ASN 114 HB2 -0.12 -0.07 0.02 -0.04 2.88 2.66 1rw2A8 ASN 114 HB3 0.08 0.04 0.03 -0.04 2.79 2.90 1rw2A8 ASN 114 HD21 -0.00 0.11 0.04 -0.04 7.03 7.14 1rw2A8 ASN 114 HD22 -0.03 -0.07 0.02 -0.04 7.74 7.62 1rw2A8 HIS 115 H 0.08 0.05 -0.36 -0.55 8.41 7.64 1rw2A8 HIS 115 HA 0.19 0.09 0.38 -0.75 4.63 4.54 1rw2A8 HIS 115 HB2 0.25 -0.01 0.02 -0.04 3.26 3.49 1rw2A8 HIS 115 HB3 0.26 0.02 0.00 -0.04 3.20 3.44 1rw2A8 HIS 115 HD2 0.09 -0.04 0.05 -0.04 6.97 7.03 1rw2A8 HIS 115 HE1 0.05 0.03 0.00 -0.04 7.75 7.79 1rw2A8 PHE 116 H 0.55 0.19 -0.20 -0.55 8.34 8.32 1rw2A8 PHE 116 HA 0.31 -0.03 0.41 -0.75 4.62 4.55 1rw2A8 PHE 116 HB2 0.39 -0.06 0.14 -0.04 3.15 3.57 1rw2A8 PHE 116 HB3 0.23 0.33 0.24 -0.04 3.06 3.82 1rw2A8 PHE 116 HD2 0.14 0.04 0.03 -0.04 7.28 7.44 1rw2A8 PHE 116 HE2 0.13 -0.00 -0.11 -0.04 7.38 7.36 1rw2A8 PHE 116 HZ 0.17 -0.01 -0.09 -0.04 7.32 7.34 1rw2A8 TRP 117 H 0.28 0.42 -0.17 -0.55 7.97 7.95 1rw2A8 TRP 117 HA -0.54 -0.01 0.32 -0.75 4.62 3.63 1rw2A8 TRP 117 HB2 -0.13 0.01 0.07 -0.04 3.23 3.14 1rw2A8 TRP 117 HB3 -0.06 0.18 0.19 -0.04 3.23 3.51 1rw2A8 TRP 117 HD1 -0.04 0.00 -0.07 -0.04 7.22 7.07 1rw2A8 TRP 117 HE1 -0.01 0.04 -0.09 -0.04 10.20 10.10 1rw2A8 TRP 117 HE3 -0.24 -0.02 -0.00 -0.04 7.59 7.29 1rw2A8 TRP 117 HZ2 0.07 0.11 -0.07 -0.04 7.44 7.51 1rw2A8 TRP 117 HZ3 -0.20 0.00 -0.10 -0.04 7.13 6.80 1rw2A8 TRP 117 HH2 -0.01 -0.03 -0.18 -0.04 7.19 6.93 1rw2A8 GLU 118 H 0.08 0.50 -0.31 -0.55 8.60 8.32 1rw2A8 GLU 118 HA -0.36 0.03 0.34 -0.75 4.29 3.55 1rw2A8 GLU 118 HB2 0.10 0.20 0.26 -0.04 2.09 2.61 1rw2A8 GLU 118 HB3 -0.01 -0.06 0.03 -0.04 1.99 1.90 1rw2A8 GLU 118 HG2 0.09 0.24 -0.05 -0.04 2.34 2.58 1rw2A8 GLU 118 HG3 0.07 -0.09 -0.01 -0.04 2.34 2.26 1rw2A8 ILE 119 H -0.08 0.55 0.01 -0.55 8.25 8.18 1rw2A8 ILE 119 HA -0.15 0.02 0.42 -0.75 4.18 3.71 1rw2A8 ILE 119 HB -0.26 -0.04 0.04 -0.04 1.89 1.59 1rw2A8 ILE 119 HG12 -0.18 0.35 0.23 -0.04 1.49 1.85 1rw2A8 ILE 119 HG13 -0.18 -0.01 -0.13 -0.04 1.21 0.86 1rw2A8 ILE 119 HG23 -0.38 0.01 0.02 -0.04 0.93 0.54 1rw2A8 ILE 119 HD13 -0.90 0.00 -0.17 -0.04 0.88 -0.23 1rw2A8 VAL 120 H -0.36 0.56 -0.27 -0.55 8.24 7.62 1rw2A8 VAL 120 HA -0.19 0.02 0.43 -0.75 4.13 3.64 1rw2A8 VAL 120 HB -0.17 -0.05 0.08 -0.04 2.12 1.94 1rw2A8 VAL 120 HG13 -0.66 0.01 0.03 -0.04 0.97 0.31 1rw2A8 VAL 120 HG23 -0.45 -0.02 -0.17 -0.04 0.95 0.27 1rw2A8 VAL 121 H -0.66 0.61 -0.16 -0.55 8.24 7.48 1rw2A8 VAL 121 HA -0.48 -0.05 0.56 -0.75 4.13 3.40 1rw2A8 VAL 121 HB -0.47 0.22 0.17 -0.04 2.12 2.00 1rw2A8 VAL 121 HG13 -1.41 -0.02 0.06 -0.04 0.97 -0.44 1rw2A8 VAL 121 HG23 -0.25 0.02 -0.08 -0.04 0.95 0.60 1rw2A8 GLN 122 H -0.26 0.45 -0.16 -0.55 8.47 7.95 1rw2A8 GLN 122 HA -0.11 0.06 0.49 -0.75 4.36 4.04 1rw2A8 GLN 122 HB2 -0.10 -0.03 0.08 -0.04 2.15 2.06 1rw2A8 GLN 122 HB3 -0.13 0.07 0.20 -0.04 2.02 2.12 1rw2A8 GLN 122 HG2 -0.06 0.02 -0.15 -0.04 2.40 2.16 1rw2A8 GLN 122 HG3 -0.05 -0.02 0.10 -0.04 2.39 2.37 1rw2A8 GLN 122 HE21 -0.03 0.01 -0.02 -0.04 6.97 6.89 1rw2A8 GLN 122 HE22 -0.01 -0.04 -0.01 -0.04 7.69 7.59 1rw2A8 ASP 123 H -0.16 0.20 -0.52 -0.55 8.40 7.37 1rw2A8 ASP 123 HA -0.05 0.12 0.78 -0.75 4.63 4.72 1rw2A8 ASP 123 HB2 -0.09 0.02 0.05 -0.04 2.71 2.65 1rw2A8 ASP 123 HB3 -0.03 -0.06 0.03 -0.04 2.70 2.60 1rw2A8 GLY 124 H -0.14 0.15 -0.41 -0.55 8.43 7.48 1rw2A8 GLY 124 HA2 -0.09 -0.00 0.29 -0.51 4.01 3.69 1rw2A8 GLY 124 HA3 -0.03 -0.05 0.36 -0.51 4.01 3.77 1rw2A8 ILE 125 H -0.15 0.34 -0.05 -0.55 8.25 7.84 1rw2A8 ILE 125 HA 0.06 0.21 0.85 -0.75 4.18 4.55 1rw2A8 ILE 125 HB -0.04 -0.05 0.14 -0.04 1.89 1.90 1rw2A8 ILE 125 HG12 -0.07 0.11 -0.34 -0.04 1.49 1.15 1rw2A8 ILE 125 HG13 0.01 -0.08 -0.06 -0.04 1.21 1.03 1rw2A8 ILE 125 HG23 0.18 -0.02 0.02 -0.04 0.93 1.07 1rw2A8 ILE 125 HD13 0.06 0.09 -0.27 -0.04 0.88 0.71 1rw2A8 THR 126 H -0.06 0.24 -0.13 -0.55 8.28 7.78 1rw2A8 THR 126 HA -0.22 0.12 0.68 -0.75 4.39 4.22 1rw2A8 THR 126 HB -0.14 -0.02 -0.07 -0.04 4.32 4.05 1rw2A8 THR 126 HG23 -1.04 0.01 -0.04 -0.04 1.22 0.11 1rw2A8 LEU 127 H -0.43 0.11 0.02 -0.55 8.37 7.53 1rw2A8 LEU 127 HA -0.26 0.01 0.29 -0.75 4.35 3.64 1rw2A8 LEU 127 HB2 0.00 -0.07 0.06 -0.04 1.64 1.59 1rw2A8 LEU 127 HB3 -0.01 0.05 -0.12 -0.04 1.64 1.53 1rw2A8 LEU 127 HG -0.02 0.39 -0.29 -0.04 1.64 1.68 1rw2A8 LEU 127 HD13 -0.00 -0.08 -0.54 -0.04 0.93 0.26 1rw2A8 LEU 127 HD23 0.29 0.04 -0.35 -0.04 0.89 0.83 1rw2A8 ILE 128 H -0.14 0.12 0.09 -0.55 8.25 7.78 1rw2A8 ILE 128 HA -0.25 0.26 0.78 -0.75 4.18 4.21 1rw2A8 ILE 128 HB -0.05 -0.31 0.30 -0.04 1.89 1.78 1rw2A8 ILE 128 HG12 -0.20 -0.03 0.03 -0.04 1.49 1.24 1rw2A8 ILE 128 HG13 -0.06 0.04 0.02 -0.04 1.21 1.17 1rw2A8 ILE 128 HG23 0.04 -0.02 -0.13 -0.04 0.93 0.78 1rw2A8 ILE 128 HD13 -0.43 0.03 -0.15 -0.04 0.88 0.28 1rw2A8 THR 129 H -0.01 0.33 0.06 -0.55 8.28 8.11 1rw2A8 THR 129 HA 0.02 -0.04 0.32 -0.75 4.39 3.93 1rw2A8 THR 129 HB 0.03 0.12 0.23 -0.04 4.32 4.66 1rw2A8 THR 129 HG23 0.03 0.00 0.13 -0.04 1.22 1.35 1rw2A8 LYS 130 H 0.01 0.45 0.30 -0.55 8.42 8.63 1rw2A8 LYS 130 HA 0.02 -0.00 0.35 -0.75 4.32 3.94 1rw2A8 LYS 130 HB2 0.03 -0.07 -0.05 -0.04 1.87 1.74 1rw2A8 LYS 130 HB3 0.04 0.36 0.28 -0.04 1.79 2.42 1rw2A8 LYS 130 HG2 0.04 -0.03 -0.85 -0.04 1.46 0.57 1rw2A8 LYS 130 HG3 0.03 -0.32 -0.19 -0.04 1.46 0.94 1rw2A8 LYS 130 HD2 0.07 0.18 -0.66 -0.04 1.69 1.23 1rw2A8 LYS 130 HD3 0.05 -0.09 -0.43 -0.04 1.68 1.16 1rw2A8 LYS 130 HE2 0.05 0.11 -0.14 -0.04 2.99 2.98 1rw2A8 LYS 130 HE3 0.09 0.01 -0.27 -0.04 2.99 2.78 1rw2A8 GLU 131 H 0.02 -0.02 0.01 -0.55 8.60 8.07 1rw2A8 GLU 131 HA 0.01 0.09 0.34 -0.75 4.29 3.98 1rw2A8 GLU 131 HB2 0.01 0.02 0.20 -0.04 2.09 2.28 1rw2A8 GLU 131 HB3 0.01 0.27 0.38 -0.04 1.99 2.62 1rw2A8 GLU 131 HG2 0.02 -0.22 -0.69 -0.04 2.34 1.41 1rw2A8 GLU 131 HG3 0.02 -0.01 -0.17 -0.04 2.34 2.14 1rw2A8 GLU 132 H -0.00 0.15 0.18 -0.55 8.60 8.39 1rw2A8 GLU 132 HA -0.01 0.00 0.33 -0.75 4.29 3.86 1rw2A8 GLU 132 HB2 0.01 0.27 0.04 -0.04 2.09 2.37 1rw2A8 GLU 132 HB3 0.01 -0.03 0.19 -0.04 1.99 2.12 1rw2A8 GLU 132 HG2 -0.03 -0.06 0.05 -0.04 2.34 2.26 1rw2A8 GLU 132 HG3 -0.01 -0.05 -0.20 -0.04 2.34 2.04 1rw2A8 ALA 133 H 0.03 -0.15 -0.33 -0.55 8.40 7.41 1rw2A8 ALA 133 HA 0.04 0.25 0.75 -0.75 4.34 4.63 1rw2A8 ALA 133 HB3 0.03 -0.01 -0.12 -0.04 1.41 1.27 1rw2A8 SER 134 H 0.05 0.09 0.10 -0.55 8.46 8.15 1rw2A8 SER 134 HA 0.10 0.22 0.85 -0.75 4.49 4.91 1rw2A8 SER 134 HB2 0.04 0.01 0.05 -0.04 3.95 4.02 1rw2A8 SER 134 HB3 0.05 0.11 0.02 -0.04 3.93 4.07 1rw2A8 GLY 135 H 0.04 -0.04 0.06 -0.55 8.43 7.94 1rw2A8 GLY 135 HA2 0.04 0.20 0.81 -0.51 4.01 4.55 1rw2A8 GLY 135 HA3 0.03 0.07 0.32 -0.51 4.01 3.92 1rw2A8 SER 136 H 0.03 0.25 0.05 -0.55 8.46 8.25 1rw2A8 SER 136 HA 0.02 0.24 0.81 -0.75 4.49 4.80 1rw2A8 SER 136 HB2 0.03 0.08 0.03 -0.04 3.95 4.05 1rw2A8 SER 136 HB3 0.02 -0.12 0.19 -0.04 3.93 3.98 1rw2A8 SER 137 H 0.02 0.11 0.16 -0.55 8.46 8.20 1rw2A8 SER 137 HA 0.02 0.27 0.91 -0.75 4.49 4.93 1rw2A8 SER 137 HB2 0.01 0.02 0.16 -0.04 3.95 4.10 1rw2A8 SER 137 HB3 0.01 0.03 -0.02 -0.04 3.93 3.91 1rw2A8 VAL 138 H 0.02 -0.06 0.03 -0.55 8.24 7.69 1rw2A8 VAL 138 HA 0.02 0.11 0.69 -0.75 4.13 4.19 1rw2A8 VAL 138 HB 0.02 0.03 0.04 -0.04 2.12 2.17 1rw2A8 VAL 138 HG13 0.02 0.06 -0.03 -0.04 0.97 0.98 1rw2A8 VAL 138 HG23 0.02 0.02 0.07 -0.04 0.95 1.01 1rw2A8 THR 139 H 0.02 0.05 0.13 -0.55 8.28 7.94 1rw2A8 THR 139 HA 0.02 0.26 0.59 -0.75 4.39 4.51 1rw2A8 THR 139 HB 0.02 -0.10 0.23 -0.04 4.32 4.43 1rw2A8 THR 139 HG23 0.01 0.05 0.03 -0.04 1.22 1.28 1rw2A8 ALA 140 H 0.02 0.22 0.16 -0.55 8.40 8.27 1rw2A8 ALA 140 HA 0.04 0.14 0.57 -0.75 4.34 4.33 1rw2A8 ALA 140 HB3 0.03 0.06 0.12 -0.04 1.41 1.58 1rw2A8 GLU 141 H 0.02 0.03 -0.37 -0.55 8.60 7.73 1rw2A8 GLU 141 HA 0.01 0.11 0.24 -0.75 4.29 3.89 1rw2A8 GLU 141 HB2 0.02 -0.05 -0.04 -0.04 2.09 1.98 1rw2A8 GLU 141 HB3 0.01 0.09 -0.09 -0.04 1.99 1.96 1rw2A8 GLU 141 HG2 0.01 0.08 0.01 -0.04 2.34 2.39 1rw2A8 GLU 141 HG3 0.01 -0.10 0.04 -0.04 2.34 2.26 1rw2A8 GLU 142 H 0.03 0.16 -0.52 -0.55 8.60 7.72 1rw2A8 GLU 142 HA 0.04 0.08 0.29 -0.75 4.29 3.94 1rw2A8 GLU 142 HB2 0.03 -0.06 -0.04 -0.04 2.09 1.98 1rw2A8 GLU 142 HB3 0.04 0.04 -0.09 -0.04 1.99 1.93 1rw2A8 GLU 142 HG2 0.02 0.04 -0.07 -0.04 2.34 2.29 1rw2A8 GLU 142 HG3 0.02 -0.10 -0.04 -0.04 2.34 2.18 1rw2A8 ALA 143 H 0.03 0.15 -0.14 -0.55 8.40 7.90 1rw2A8 ALA 143 HA 0.07 0.05 0.36 -0.75 4.34 4.07 1rw2A8 ALA 143 HB3 0.00 0.02 0.10 -0.04 1.41 1.48 1rw2A8 LYS 144 H 0.02 0.48 -0.15 -0.55 8.42 8.22 1rw2A8 LYS 144 HA -0.00 0.06 0.21 -0.75 4.32 3.84 1rw2A8 LYS 144 HB2 0.01 0.04 0.02 -0.04 1.87 1.91 1rw2A8 LYS 144 HB3 0.00 -0.00 -0.01 -0.04 1.79 1.74 1rw2A8 LYS 144 HG2 -0.01 0.08 -0.06 -0.04 1.46 1.44 1rw2A8 LYS 144 HG3 0.01 0.05 -0.18 -0.04 1.46 1.29 1rw2A8 LYS 144 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.50 1rw2A8 LYS 144 HD3 0.01 -0.15 -0.16 -0.04 1.68 1.34 1rw2A8 LYS 144 HE2 0.00 -0.05 -0.04 -0.04 2.99 2.86 1rw2A8 LYS 144 HE3 0.00 0.03 -0.05 -0.04 2.99 2.93 1rw2A8 LYS 145 H 0.05 0.30 -0.92 -0.55 8.42 7.30 1rw2A8 LYS 145 HA 0.03 0.04 0.57 -0.75 4.32 4.20 1rw2A8 LYS 145 HB2 0.04 0.18 0.15 -0.04 1.87 2.21 1rw2A8 LYS 145 HB3 0.01 -0.08 -0.04 -0.04 1.79 1.65 1rw2A8 LYS 145 HG2 0.02 0.17 -0.11 -0.04 1.46 1.50 1rw2A8 LYS 145 HG3 0.01 -0.12 -0.10 -0.04 1.46 1.22 1rw2A8 LYS 145 HD2 0.00 -0.03 -0.05 -0.04 1.69 1.57 1rw2A8 LYS 145 HD3 0.01 0.06 -0.08 -0.04 1.68 1.63 1rw2A8 LYS 145 HE2 0.01 -0.02 -0.10 -0.04 2.99 2.84 1rw2A8 LYS 145 HE3 0.00 -0.04 -0.08 -0.04 2.99 2.83 1rw2A8 PHE 146 H 0.19 0.43 0.11 -0.55 8.34 8.52 1rw2A8 PHE 146 HA 0.04 0.02 0.42 -0.75 4.62 4.35 1rw2A8 PHE 146 HB2 0.02 -0.02 0.04 -0.04 3.15 3.14 1rw2A8 PHE 146 HB3 0.07 -0.02 0.04 -0.04 3.06 3.11 1rw2A8 PHE 146 HD2 0.11 0.03 -0.24 -0.04 7.28 7.14 1rw2A8 PHE 146 HE2 -0.04 -0.01 -0.04 -0.04 7.38 7.25 1rw2A8 PHE 146 HZ -0.06 -0.00 -0.02 -0.04 7.32 7.20 1rw2A8 LEU 147 H 0.21 0.47 -0.13 -0.55 8.37 8.37 1rw2A8 LEU 147 HA 0.44 0.15 0.58 -0.75 4.35 4.78 1rw2A8 LEU 147 HB2 -0.43 -0.03 0.19 -0.04 1.64 1.33 1rw2A8 LEU 147 HB3 -0.29 -0.06 -0.04 -0.04 1.64 1.20 1rw2A8 LEU 147 HG -0.25 -0.07 0.09 -0.04 1.64 1.37 1rw2A8 LEU 147 HD13 0.00 -0.08 -0.14 -0.04 0.93 0.67 1rw2A8 LEU 147 HD23 -0.03 0.01 -0.23 -0.04 0.89 0.60 1rw2A8 ALA 148 H 0.12 0.32 -1.02 -0.55 8.40 7.27 1rw2A8 ALA 148 HA 0.01 0.10 0.69 -0.75 4.34 4.39 1rw2A8 ALA 148 HB3 0.02 0.07 0.09 -0.04 1.41 1.55 1rw2A8 PRO 149 HA 0.05 0.12 0.52 -0.51 4.44 4.62 1rw2A8 PRO 149 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.21 1rw2A8 PRO 149 HB3 0.02 0.01 0.08 -0.04 2.02 2.09 1rw2A8 PRO 149 HG2 0.00 -0.02 0.08 -0.04 2.03 2.05 1rw2A8 PRO 149 HG3 -0.00 0.07 0.07 -0.04 2.03 2.13 1rw2A8 PRO 149 HD2 0.01 -0.07 0.23 -0.04 3.68 3.80 1rw2A8 PRO 149 HD3 -0.00 0.22 0.28 -0.04 3.65 4.11 1rw2A8 LYS 150 H 0.01 0.02 -0.03 -0.55 8.42 7.87 1rw2A8 LYS 150 HA 0.01 0.10 0.45 -0.75 4.32 4.13 1rw2A8 LYS 150 HB2 0.00 -0.21 0.19 -0.04 1.87 1.81 1rw2A8 LYS 150 HB3 0.00 -0.01 0.10 -0.04 1.79 1.85 1rw2A8 LYS 150 HG2 0.00 -0.01 0.05 -0.04 1.46 1.47 1rw2A8 LYS 150 HG3 0.00 0.07 -0.16 -0.04 1.46 1.32 1rw2A8 LYS 150 HD2 0.00 -0.01 0.02 -0.04 1.69 1.66 1rw2A8 LYS 150 HD3 0.00 0.02 -0.01 -0.04 1.68 1.65 1rw2A8 LYS 150 HE2 -0.00 0.02 -0.03 -0.04 2.99 2.93 1rw2A8 LYS 150 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.93 1rw2A8 ASP 151 H -0.00 -0.01 0.09 -0.55 8.40 7.93 1rw2A8 ASP 151 HA -0.01 -0.04 0.32 -0.75 4.63 4.14 1rw2A8 ASP 151 HB2 -0.02 0.37 -0.15 -0.04 2.71 2.87 1rw2A8 ASP 151 HB3 -0.03 -0.12 0.11 -0.04 2.70 2.62 1rw2A8 LYS 152 H -0.02 0.11 0.04 -0.55 8.42 8.00 1rw2A8 LYS 152 HA -0.02 0.34 0.71 -0.75 4.32 4.59 1rw2A8 LYS 152 HB2 -0.02 0.02 0.05 -0.04 1.87 1.87 1rw2A8 LYS 152 HB3 -0.01 0.04 -0.12 -0.04 1.79 1.66 1rw2A8 LYS 152 HG2 -0.02 0.01 0.07 -0.04 1.46 1.47 1rw2A8 LYS 152 HG3 -0.02 0.01 0.00 -0.04 1.46 1.42 1rw2A8 LYS 152 HD2 -0.02 -0.17 -0.06 -0.04 1.69 1.41 1rw2A8 LYS 152 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.63 1rw2A8 LYS 152 HE2 -0.01 0.06 -0.13 -0.04 2.99 2.87 1rw2A8 LYS 152 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87