============================================================================= 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 36.190 27.043 -39.074 -99.200 -91.000 HIS 3 0.900 38.609 21.143 -39.553 -99.200 -91.000 HIS 4 0.900 33.063 19.896 -36.692 -99.200 -91.000 HIS 5 0.900 32.960 18.745 -44.387 -99.200 -91.000 HIS 6 0.900 29.590 15.745 -38.568 -99.200 -91.000 HIS 7 0.900 26.237 21.374 -42.774 -99.200 -91.000 HIS 17 0.900 2.278 17.943 -29.468 -99.200 -91.000 PHE 18 1.000 1.916 15.859 -18.856 -99.200 -91.000 PHE 40 1.000 -3.370 -5.287 -3.869 -99.200 -91.000 PHE 51 1.000 -0.908 -9.235 -6.446 -99.200 -91.000 HIS 61 0.900 -3.988 4.768 -2.120 -99.200 -91.000 PHE 65 1.000 1.617 9.276 -0.065 -99.200 -91.000 TYR 73 0.840 -2.992 10.683 3.876 -99.200 -91.000 PHE 74 1.000 6.660 9.495 5.520 -99.200 -91.000 PHE 84 1.000 3.506 -5.088 -4.289 -99.200 -91.000 PHE 91 1.000 -4.263 -12.835 -4.102 -99.200 -91.000 PHE 97 1.000 7.972 -7.316 -3.057 -99.200 -91.000 PHE 100 1.000 3.645 -0.548 -5.171 -99.200 -91.000 HIS 115 0.900 11.308 14.684 2.705 -99.200 -91.000 PHE 116 1.000 7.300 5.781 -1.099 -99.200 -91.000 TRP 117 1.040 15.210 6.158 -2.005 -99.200 -91.000 TRP6 117 1.020 14.979 4.038 -3.012 -99.200 -91.000 PHE 146 1.000 19.161 -1.277 -5.530 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rw2A2 MET 1 HA -0.01 -0.12 0.21 -0.75 4.52 3.85 1rw2A2 MET 1 HB2 -0.09 -0.03 0.05 -0.04 2.15 2.04 1rw2A2 MET 1 HB3 -0.19 0.01 0.01 -0.04 2.03 1.83 1rw2A2 MET 1 HG2 -0.25 0.22 -0.15 -0.04 2.63 2.41 1rw2A2 MET 1 HG3 -0.19 -0.09 0.03 -0.04 2.56 2.26 1rw2A2 MET 1 HE3 -0.06 0.02 -0.04 -0.04 2.10 1.98 1rw2A2 HIS 2 H -0.05 0.02 0.06 -0.55 8.41 7.90 1rw2A2 HIS 2 HA 0.06 0.18 0.57 -0.75 4.63 4.69 1rw2A2 HIS 2 HB2 0.06 -0.17 0.24 -0.04 3.26 3.36 1rw2A2 HIS 2 HB3 0.05 0.05 0.12 -0.04 3.20 3.37 1rw2A2 HIS 2 HD2 0.03 0.01 0.06 -0.04 6.97 7.02 1rw2A2 HIS 2 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 1rw2A2 HIS 3 H 0.31 0.14 0.16 -0.55 8.41 8.47 1rw2A2 HIS 3 HA 0.04 0.00 0.33 -0.75 4.63 4.25 1rw2A2 HIS 3 HB2 -0.01 -0.08 -0.18 -0.04 3.26 2.95 1rw2A2 HIS 3 HB3 0.02 0.24 0.08 -0.04 3.20 3.49 1rw2A2 HIS 3 HD2 -0.12 0.02 0.06 -0.04 6.97 6.88 1rw2A2 HIS 3 HE1 0.02 -0.01 0.02 -0.04 7.75 7.74 1rw2A2 HIS 4 H 0.07 0.03 -0.56 -0.55 8.41 7.41 1rw2A2 HIS 4 HA -0.14 0.17 0.90 -0.75 4.63 4.81 1rw2A2 HIS 4 HB2 -0.03 0.22 -0.02 -0.04 3.26 3.39 1rw2A2 HIS 4 HB3 0.07 -0.22 0.08 -0.04 3.20 3.08 1rw2A2 HIS 4 HD2 -0.05 -0.08 0.03 -0.04 6.97 6.83 1rw2A2 HIS 4 HE1 0.01 -0.05 -0.06 -0.04 7.75 7.62 1rw2A2 HIS 5 H -0.03 0.14 0.13 -0.55 8.41 8.11 1rw2A2 HIS 5 HA -0.12 0.24 0.80 -0.75 4.63 4.79 1rw2A2 HIS 5 HB2 -0.23 -0.00 0.02 -0.04 3.26 3.01 1rw2A2 HIS 5 HB3 -0.10 -0.00 0.15 -0.04 3.20 3.20 1rw2A2 HIS 5 HD2 0.03 0.01 -0.02 -0.04 6.97 6.94 1rw2A2 HIS 5 HE1 -0.12 0.01 -0.11 -0.04 7.75 7.49 1rw2A2 HIS 6 H 0.03 0.07 0.02 -0.55 8.41 7.97 1rw2A2 HIS 6 HA -0.09 0.06 0.68 -0.75 4.63 4.53 1rw2A2 HIS 6 HB2 -0.04 0.06 0.14 -0.04 3.26 3.38 1rw2A2 HIS 6 HB3 -0.03 0.04 -0.02 -0.04 3.20 3.15 1rw2A2 HIS 6 HD2 0.01 0.03 0.00 -0.04 6.97 6.97 1rw2A2 HIS 6 HE1 -0.03 0.05 0.03 -0.04 7.75 7.76 1rw2A2 HIS 7 H 0.01 0.01 0.24 -0.55 8.41 8.12 1rw2A2 HIS 7 HA 0.06 0.22 0.79 -0.75 4.63 4.95 1rw2A2 HIS 7 HB2 0.04 -0.00 -0.01 -0.04 3.26 3.24 1rw2A2 HIS 7 HB3 0.04 -0.00 0.03 -0.04 3.20 3.22 1rw2A2 HIS 7 HD2 0.05 0.04 -0.05 -0.04 6.97 6.96 1rw2A2 HIS 7 HE1 0.08 0.01 -0.07 -0.04 7.75 7.72 1rw2A2 LYS 8 H 0.09 -0.07 0.18 -0.55 8.42 8.06 1rw2A2 LYS 8 HA 0.07 0.18 0.87 -0.75 4.32 4.68 1rw2A2 LYS 8 HB2 0.05 -0.05 0.23 -0.04 1.87 2.06 1rw2A2 LYS 8 HB3 0.04 0.06 0.07 -0.04 1.79 1.92 1rw2A2 LYS 8 HG2 0.04 0.00 0.03 -0.04 1.46 1.50 1rw2A2 LYS 8 HG3 0.05 0.06 0.02 -0.04 1.46 1.55 1rw2A2 LYS 8 HD2 0.07 0.04 -0.05 -0.04 1.69 1.70 1rw2A2 LYS 8 HD3 0.12 -0.12 -0.37 -0.04 1.68 1.27 1rw2A2 LYS 8 HE2 0.14 0.05 0.03 -0.04 2.99 3.17 1rw2A2 LYS 8 HE3 0.08 -0.08 0.14 -0.04 2.99 3.08 1rw2A2 LEU 9 H 0.05 0.24 0.10 -0.55 8.37 8.21 1rw2A2 LEU 9 HA 0.04 0.19 0.85 -0.75 4.35 4.68 1rw2A2 LEU 9 HB2 0.04 0.07 -0.06 -0.04 1.64 1.65 1rw2A2 LEU 9 HB3 0.03 -0.16 0.11 -0.04 1.64 1.58 1rw2A2 LEU 9 HG 0.06 -0.07 -0.49 -0.04 1.64 1.09 1rw2A2 LEU 9 HD13 0.02 0.03 -0.09 -0.04 0.93 0.86 1rw2A2 LEU 9 HD23 0.04 0.02 -0.05 -0.04 0.89 0.86 1rw2A2 LYS 10 H 0.02 0.00 0.15 -0.55 8.42 8.04 1rw2A2 LYS 10 HA 0.02 0.20 0.73 -0.75 4.32 4.51 1rw2A2 LYS 10 HB2 0.02 -0.01 -0.18 -0.04 1.87 1.66 1rw2A2 LYS 10 HB3 0.01 -0.01 -0.05 -0.04 1.79 1.70 1rw2A2 LYS 10 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 1rw2A2 LYS 10 HG3 0.02 0.10 0.05 -0.04 1.46 1.58 1rw2A2 LYS 10 HD2 0.01 0.01 -0.05 -0.04 1.69 1.62 1rw2A2 LYS 10 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 1rw2A2 LYS 10 HE2 0.01 -0.01 -0.00 -0.04 2.99 2.94 1rw2A2 LYS 10 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1rw2A2 THR 11 H 0.02 -0.00 0.19 -0.55 8.28 7.93 1rw2A2 THR 11 HA 0.01 0.15 0.88 -0.75 4.39 4.68 1rw2A2 THR 11 HB 0.01 0.02 0.17 -0.04 4.32 4.48 1rw2A2 THR 11 HG23 0.01 0.00 -0.04 -0.04 1.22 1.14 1rw2A2 GLU 12 H 0.01 0.18 0.11 -0.55 8.60 8.36 1rw2A2 GLU 12 HA 0.01 0.15 0.67 -0.75 4.29 4.36 1rw2A2 GLU 12 HB2 0.01 -0.04 -0.30 -0.04 2.09 1.73 1rw2A2 GLU 12 HB3 0.01 0.07 0.04 -0.04 1.99 2.07 1rw2A2 GLU 12 HG2 0.01 0.03 0.18 -0.04 2.34 2.52 1rw2A2 GLU 12 HG3 0.01 0.01 0.09 -0.04 2.34 2.40 1rw2A2 GLN 13 H 0.01 -0.04 0.03 -0.55 8.47 7.92 1rw2A2 GLN 13 HA 0.01 -0.05 0.38 -0.75 4.36 3.94 1rw2A2 GLN 13 HB2 0.01 0.29 0.07 -0.04 2.15 2.47 1rw2A2 GLN 13 HB3 0.01 0.03 0.08 -0.04 2.02 2.09 1rw2A2 GLN 13 HG2 0.00 -0.08 -0.27 -0.04 2.40 2.00 1rw2A2 GLN 13 HG3 0.00 0.05 -0.08 -0.04 2.39 2.32 1rw2A2 GLN 13 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 1rw2A2 GLN 13 HE22 0.00 0.01 -0.05 -0.04 7.69 7.61 1rw2A2 GLY 14 H 0.02 0.09 0.04 -0.55 8.43 8.04 1rw2A2 GLY 14 HA2 0.02 0.25 0.71 -0.51 4.01 4.49 1rw2A2 GLY 14 HA3 0.03 -0.07 0.38 -0.51 4.01 3.84 1rw2A2 GLY 15 H 0.04 0.12 0.18 -0.55 8.43 8.22 1rw2A2 GLY 15 HA2 0.04 0.05 0.32 -0.51 4.01 3.91 1rw2A2 GLY 15 HA3 0.04 0.20 0.80 -0.51 4.01 4.54 1rw2A2 ALA 16 H 0.07 -0.09 0.05 -0.55 8.40 7.88 1rw2A2 ALA 16 HA 0.03 0.09 0.46 -0.75 4.34 4.17 1rw2A2 ALA 16 HB3 0.11 0.00 0.05 -0.04 1.41 1.53 1rw2A2 HIS 17 H -0.12 0.07 0.10 -0.55 8.41 7.92 1rw2A2 HIS 17 HA 0.06 -0.06 0.42 -0.75 4.63 4.30 1rw2A2 HIS 17 HB2 0.01 0.22 0.09 -0.04 3.26 3.55 1rw2A2 HIS 17 HB3 0.02 0.02 0.01 -0.04 3.20 3.21 1rw2A2 HIS 17 HD2 0.02 0.02 0.00 -0.04 6.97 6.96 1rw2A2 HIS 17 HE1 0.01 0.01 -0.04 -0.04 7.75 7.69 1rw2A2 PHE 18 H 0.19 0.05 0.11 -0.55 8.34 8.14 1rw2A2 PHE 18 HA 0.02 0.18 0.61 -0.75 4.62 4.68 1rw2A2 PHE 18 HB2 -0.00 0.03 0.04 -0.04 3.15 3.17 1rw2A2 PHE 18 HB3 0.00 -0.04 0.03 -0.04 3.06 3.00 1rw2A2 PHE 18 HD2 -0.00 -0.03 -0.17 -0.04 7.28 7.04 1rw2A2 PHE 18 HE2 -0.01 -0.03 0.00 -0.04 7.38 7.30 1rw2A2 PHE 18 HZ -0.01 -0.02 0.02 -0.04 7.32 7.27 1rw2A2 SER 19 H -0.92 0.15 0.12 -0.55 8.46 7.27 1rw2A2 SER 19 HA -0.16 0.09 0.58 -0.75 4.49 4.24 1rw2A2 SER 19 HB2 -0.21 0.03 -0.01 -0.04 3.95 3.72 1rw2A2 SER 19 HB3 -0.24 0.04 0.08 -0.04 3.93 3.77 1rw2A2 VAL 20 H -0.04 0.20 0.20 -0.55 8.24 8.06 1rw2A2 VAL 20 HA 0.09 0.08 0.72 -0.75 4.13 4.27 1rw2A2 VAL 20 HB 0.03 0.03 0.06 -0.04 2.12 2.21 1rw2A2 VAL 20 HG13 0.06 -0.00 -0.12 -0.04 0.97 0.87 1rw2A2 VAL 20 HG23 0.13 0.05 -0.05 -0.04 0.95 1.04 1rw2A2 SER 21 H 0.05 0.04 0.16 -0.55 8.46 8.16 1rw2A2 SER 21 HA -0.01 0.29 0.93 -0.75 4.49 4.95 1rw2A2 SER 21 HB2 0.01 -0.09 0.15 -0.04 3.95 3.97 1rw2A2 SER 21 HB3 -0.01 -0.02 0.03 -0.04 3.93 3.88 1rw2A2 SER 22 H 0.03 0.11 0.19 -0.55 8.46 8.25 1rw2A2 SER 22 HA 0.02 0.02 0.38 -0.75 4.49 4.15 1rw2A2 SER 22 HB2 0.01 0.27 -0.07 -0.04 3.95 4.12 1rw2A2 SER 22 HB3 0.01 0.05 0.21 -0.04 3.93 4.15 1rw2A2 LEU 23 H 0.00 -0.02 -0.63 -0.55 8.37 7.18 1rw2A2 LEU 23 HA -0.00 0.25 0.72 -0.75 4.35 4.56 1rw2A2 LEU 23 HB2 -0.01 -0.05 -0.04 -0.04 1.64 1.51 1rw2A2 LEU 23 HB3 -0.01 0.01 0.10 -0.04 1.64 1.70 1rw2A2 LEU 23 HG -0.00 0.26 -0.08 -0.04 1.64 1.78 1rw2A2 LEU 23 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 1rw2A2 LEU 23 HD23 -0.00 0.01 -0.02 -0.04 0.89 0.84 1rw2A2 ALA 24 H 0.00 -0.01 -0.26 -0.55 8.40 7.59 1rw2A2 ALA 24 HA -0.00 0.23 0.77 -0.75 4.34 4.59 1rw2A2 ALA 24 HB3 -0.01 0.02 0.03 -0.04 1.41 1.41 1rw2A2 GLU 25 H 0.00 0.24 -0.34 -0.55 8.60 7.96 1rw2A2 GLU 25 HA 0.00 0.16 0.76 -0.75 4.29 4.45 1rw2A2 GLU 25 HB2 0.00 0.04 -0.19 -0.04 2.09 1.90 1rw2A2 GLU 25 HB3 0.00 0.01 0.02 -0.04 1.99 1.98 1rw2A2 GLU 25 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 1rw2A2 GLU 25 HG3 0.00 0.04 -0.14 -0.04 2.34 2.20 1rw2A2 GLY 26 H 0.00 0.20 0.04 -0.55 8.43 8.13 1rw2A2 GLY 26 HA2 0.00 0.04 0.37 -0.51 4.01 3.92 1rw2A2 GLY 26 HA3 0.00 0.20 0.65 -0.51 4.01 4.35 1rw2A2 SER 27 H 0.00 0.11 -0.83 -0.55 8.46 7.19 1rw2A2 SER 27 HA -0.00 0.19 0.73 -0.75 4.49 4.65 1rw2A2 SER 27 HB2 -0.00 0.05 -0.07 -0.04 3.95 3.89 1rw2A2 SER 27 HB3 -0.00 -0.02 0.04 -0.04 3.93 3.91 1rw2A2 VAL 28 H -0.00 -0.17 -0.29 -0.55 8.24 7.24 1rw2A2 VAL 28 HA 0.00 0.14 0.49 -0.75 4.13 4.01 1rw2A2 VAL 28 HB 0.01 -0.03 0.14 -0.04 2.12 2.20 1rw2A2 VAL 28 HG13 0.00 0.00 -0.08 -0.04 0.97 0.85 1rw2A2 VAL 28 HG23 0.00 -0.02 -0.17 -0.04 0.95 0.72 1rw2A2 THR 29 H 0.01 0.14 0.11 -0.55 8.28 7.99 1rw2A2 THR 29 HA 0.00 0.20 0.75 -0.75 4.39 4.59 1rw2A2 THR 29 HB -0.00 -0.15 0.17 -0.04 4.32 4.30 1rw2A2 THR 29 HG23 -0.00 0.03 -0.20 -0.04 1.22 1.01 1rw2A2 SER 30 H -0.00 0.12 0.12 -0.55 8.46 8.15 1rw2A2 SER 30 HA -0.01 0.17 0.70 -0.75 4.49 4.60 1rw2A2 SER 30 HB2 -0.00 0.03 0.02 -0.04 3.95 3.95 1rw2A2 SER 30 HB3 -0.00 -0.10 0.14 -0.04 3.93 3.93 1rw2A2 VAL 31 H -0.06 0.10 0.16 -0.55 8.24 7.89 1rw2A2 VAL 31 HA -0.04 0.20 0.69 -0.75 4.13 4.23 1rw2A2 VAL 31 HB -0.15 0.03 0.02 -0.04 2.12 1.98 1rw2A2 VAL 31 HG13 -0.42 0.02 -0.08 -0.04 0.97 0.45 1rw2A2 VAL 31 HG23 -0.10 -0.00 -0.10 -0.04 0.95 0.71 1rw2A2 GLY 32 H -0.02 -0.01 0.04 -0.55 8.43 7.89 1rw2A2 GLY 32 HA2 0.02 0.04 0.34 -0.51 4.01 3.89 1rw2A2 GLY 32 HA3 0.00 0.05 0.47 -0.51 4.01 4.02 1rw2A2 SER 33 H 0.01 -0.04 0.35 -0.55 8.46 8.23 1rw2A2 SER 33 HA 0.05 0.10 0.43 -0.75 4.49 4.32 1rw2A2 SER 33 HB2 0.04 0.11 -0.15 -0.04 3.95 3.90 1rw2A2 SER 33 HB3 0.02 -0.03 -0.08 -0.04 3.93 3.80 1rw2A2 VAL 34 H 0.00 -0.10 0.25 -0.55 8.24 7.84 1rw2A2 VAL 34 HA 0.01 0.15 0.69 -0.75 4.13 4.22 1rw2A2 VAL 34 HB -0.01 0.08 0.00 -0.04 2.12 2.16 1rw2A2 VAL 34 HG13 0.00 0.00 0.08 -0.04 0.97 1.01 1rw2A2 VAL 34 HG23 0.00 -0.01 0.03 -0.04 0.95 0.93 1rw2A2 ASN 35 H 0.01 0.12 0.14 -0.55 8.53 8.25 1rw2A2 ASN 35 HA 0.01 0.14 0.41 -0.75 4.76 4.57 1rw2A2 ASN 35 HB2 0.02 0.10 0.17 -0.04 2.88 3.13 1rw2A2 ASN 35 HB3 0.01 -0.06 0.17 -0.04 2.79 2.86 1rw2A2 ASN 35 HD21 0.04 0.06 0.03 -0.04 7.03 7.12 1rw2A2 ASN 35 HD22 0.06 0.06 -0.03 -0.04 7.74 7.79 1rw2A2 PRO 36 HA -0.15 0.17 0.54 -0.51 4.44 4.49 1rw2A2 PRO 36 HB2 -0.95 0.02 0.03 -0.04 2.28 1.34 1rw2A2 PRO 36 HB3 -0.10 0.09 0.10 -0.04 2.02 2.07 1rw2A2 PRO 36 HG2 -0.01 0.01 0.01 -0.04 2.03 1.99 1rw2A2 PRO 36 HG3 0.07 0.07 0.02 -0.04 2.03 2.14 1rw2A2 PRO 36 HD2 0.01 0.02 0.22 -0.04 3.68 3.88 1rw2A2 PRO 36 HD3 -0.00 0.33 0.19 -0.04 3.65 4.13 1rw2A2 ALA 37 H -0.02 0.15 -0.15 -0.55 8.40 7.83 1rw2A2 ALA 37 HA 0.02 0.15 0.63 -0.75 4.34 4.38 1rw2A2 ALA 37 HB3 0.13 0.03 0.08 -0.04 1.41 1.61 1rw2A2 GLU 38 H 0.01 0.15 -0.37 -0.55 8.60 7.85 1rw2A2 GLU 38 HA 0.02 0.09 0.30 -0.75 4.29 3.95 1rw2A2 GLU 38 HB2 0.00 0.04 0.03 -0.04 2.09 2.12 1rw2A2 GLU 38 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 1rw2A2 GLU 38 HG2 -0.02 0.25 0.01 -0.04 2.34 2.53 1rw2A2 GLU 38 HG3 -0.02 -0.01 -0.38 -0.04 2.34 1.90 1rw2A2 ASN 39 H -0.02 0.19 -0.56 -0.55 8.53 7.59 1rw2A2 ASN 39 HA -0.04 0.09 0.38 -0.75 4.76 4.44 1rw2A2 ASN 39 HB2 -0.05 0.07 0.05 -0.04 2.88 2.90 1rw2A2 ASN 39 HB3 -0.04 0.02 0.03 -0.04 2.79 2.76 1rw2A2 ASN 39 HD21 -0.03 0.01 -0.03 -0.04 7.03 6.94 1rw2A2 ASN 39 HD22 -0.04 0.04 -0.01 -0.04 7.74 7.69 1rw2A2 PHE 40 H 0.09 0.21 -0.17 -0.55 8.34 7.92 1rw2A2 PHE 40 HA -0.12 0.00 0.33 -0.75 4.62 4.09 1rw2A2 PHE 40 HB2 -0.16 0.24 -0.07 -0.04 3.15 3.12 1rw2A2 PHE 40 HB3 -0.11 0.04 0.14 -0.04 3.06 3.08 1rw2A2 PHE 40 HD2 -0.18 -0.02 -0.29 -0.04 7.28 6.75 1rw2A2 PHE 40 HE2 -0.58 0.03 -0.22 -0.04 7.38 6.56 1rw2A2 PHE 40 HZ -0.07 0.03 -0.04 -0.04 7.32 7.19 1rw2A2 ARG 41 H -0.19 0.48 -0.37 -0.55 8.46 7.83 1rw2A2 ARG 41 HA -0.95 0.01 0.27 -0.75 4.34 2.92 1rw2A2 ARG 41 HB2 -0.10 0.09 0.11 -0.04 1.90 1.96 1rw2A2 ARG 41 HB3 -0.11 0.01 -0.05 -0.04 1.80 1.61 1rw2A2 ARG 41 HG2 -0.07 0.02 -0.07 -0.04 1.67 1.51 1rw2A2 ARG 41 HG3 0.02 0.04 -0.11 -0.04 1.67 1.58 1rw2A2 ARG 41 HD2 0.09 -0.13 -0.27 -0.04 3.22 2.87 1rw2A2 ARG 41 HD3 0.05 0.03 -0.06 -0.04 3.22 3.20 1rw2A2 VAL 42 H -0.15 0.43 -0.40 -0.55 8.24 7.58 1rw2A2 VAL 42 HA -0.06 0.03 0.42 -0.75 4.13 3.76 1rw2A2 VAL 42 HB -0.06 0.19 0.26 -0.04 2.12 2.47 1rw2A2 VAL 42 HG13 -0.03 -0.03 -0.15 -0.04 0.97 0.72 1rw2A2 VAL 42 HG23 -0.03 0.03 -0.00 -0.04 0.95 0.90 1rw2A2 LEU 43 H -0.13 0.49 -0.07 -0.55 8.37 8.12 1rw2A2 LEU 43 HA -0.06 -0.08 0.33 -0.75 4.35 3.79 1rw2A2 LEU 43 HB2 -0.09 0.06 0.05 -0.04 1.64 1.62 1rw2A2 LEU 43 HB3 -0.05 -0.04 -0.07 -0.04 1.64 1.44 1rw2A2 LEU 43 HG -0.04 -0.01 0.01 -0.04 1.64 1.55 1rw2A2 LEU 43 HD13 -0.04 0.02 -0.07 -0.04 0.93 0.80 1rw2A2 LEU 43 HD23 -0.02 -0.13 0.02 -0.04 0.89 0.72 1rw2A2 VAL 44 H -0.33 0.45 -0.29 -0.55 8.24 7.52 1rw2A2 VAL 44 HA -0.18 0.08 0.31 -0.75 4.13 3.58 1rw2A2 VAL 44 HB -0.86 -0.05 -0.01 -0.04 2.12 1.16 1rw2A2 VAL 44 HG13 -0.58 0.05 -0.15 -0.04 0.97 0.24 1rw2A2 VAL 44 HG23 -0.64 -0.00 -0.06 -0.04 0.95 0.21 1rw2A2 LYS 45 H -0.12 0.35 -0.33 -0.55 8.42 7.77 1rw2A2 LYS 45 HA 0.27 0.09 0.66 -0.75 4.32 4.58 1rw2A2 LYS 45 HB2 0.12 -0.09 0.11 -0.04 1.87 1.96 1rw2A2 LYS 45 HB3 0.14 -0.01 0.07 -0.04 1.79 1.95 1rw2A2 LYS 45 HG2 -0.03 0.13 0.25 -0.04 1.46 1.77 1rw2A2 LYS 45 HG3 0.02 -0.05 -0.26 -0.04 1.46 1.13 1rw2A2 LYS 45 HD2 0.00 -0.08 -0.07 -0.04 1.69 1.50 1rw2A2 LYS 45 HD3 0.03 -0.05 -0.04 -0.04 1.68 1.59 1rw2A2 LYS 45 HE2 0.04 0.01 -0.09 -0.04 2.99 2.92 1rw2A2 LYS 45 HE3 -0.04 -0.05 -0.58 -0.04 2.99 2.28 1rw2A2 GLN 46 H -0.02 0.24 -0.30 -0.55 8.47 7.85 1rw2A2 GLN 46 HA 0.02 0.16 0.88 -0.75 4.36 4.67 1rw2A2 GLN 46 HB2 -0.02 0.01 0.06 -0.04 2.15 2.15 1rw2A2 GLN 46 HB3 -0.00 -0.22 0.18 -0.04 2.02 1.94 1rw2A2 GLN 46 HG2 -0.01 0.15 -0.03 -0.04 2.40 2.46 1rw2A2 GLN 46 HG3 -0.01 -0.11 -0.02 -0.04 2.39 2.20 1rw2A2 GLN 46 HE21 0.01 -0.00 0.01 -0.04 6.97 6.94 1rw2A2 GLN 46 HE22 -0.00 -0.05 0.01 -0.04 7.69 7.61 1rw2A2 LYS 47 H 0.01 0.08 0.14 -0.55 8.42 8.10 1rw2A2 LYS 47 HA 0.02 0.15 0.47 -0.75 4.32 4.21 1rw2A2 LYS 47 HB2 0.01 0.00 0.15 -0.04 1.87 1.99 1rw2A2 LYS 47 HB3 0.01 -0.01 0.13 -0.04 1.79 1.88 1rw2A2 LYS 47 HG2 0.00 -0.06 0.07 -0.04 1.46 1.44 1rw2A2 LYS 47 HG3 0.00 0.02 -0.25 -0.04 1.46 1.20 1rw2A2 LYS 47 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 1rw2A2 LYS 47 HD3 0.01 0.00 0.02 -0.04 1.68 1.67 1rw2A2 LYS 47 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 1rw2A2 LYS 47 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 1rw2A2 LYS 48 H -0.01 -0.10 -0.59 -0.55 8.42 7.17 1rw2A2 LYS 48 HA -0.01 0.00 0.32 -0.75 4.32 3.89 1rw2A2 LYS 48 HB2 -0.02 0.06 0.06 -0.04 1.87 1.92 1rw2A2 LYS 48 HB3 -0.03 -0.26 0.21 -0.04 1.79 1.68 1rw2A2 LYS 48 HG2 -0.02 -0.02 0.00 -0.04 1.46 1.39 1rw2A2 LYS 48 HG3 -0.01 0.01 0.04 -0.04 1.46 1.46 1rw2A2 LYS 48 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1rw2A2 LYS 48 HD3 -0.01 -0.05 -0.07 -0.04 1.68 1.51 1rw2A2 LYS 48 HE2 -0.02 0.07 -0.08 -0.04 2.99 2.92 1rw2A2 LYS 48 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1rw2A2 ALA 49 H -0.02 -0.03 0.09 -0.55 8.40 7.90 1rw2A2 ALA 49 HA -0.00 0.02 0.33 -0.75 4.34 3.94 1rw2A2 ALA 49 HB3 -0.01 -0.05 0.04 -0.04 1.41 1.35 1rw2A2 SER 50 H 0.01 -0.05 0.18 -0.55 8.46 8.06 1rw2A2 SER 50 HA 0.04 0.44 0.64 -0.75 4.49 4.85 1rw2A2 SER 50 HB2 0.09 -0.06 0.20 -0.04 3.95 4.15 1rw2A2 SER 50 HB3 0.05 0.20 0.15 -0.04 3.93 4.28 1rw2A2 PHE 51 H 0.17 0.31 0.17 -0.55 8.34 8.44 1rw2A2 PHE 51 HA -0.03 0.11 0.34 -0.75 4.62 4.28 1rw2A2 PHE 51 HB2 -0.10 0.16 0.14 -0.04 3.15 3.32 1rw2A2 PHE 51 HB3 0.06 -0.01 0.04 -0.04 3.06 3.12 1rw2A2 PHE 51 HD2 -0.28 0.01 -0.09 -0.04 7.28 6.88 1rw2A2 PHE 51 HE2 0.29 -0.03 -0.12 -0.04 7.38 7.49 1rw2A2 PHE 51 HZ 0.32 0.26 0.11 -0.04 7.32 7.97 1rw2A2 GLU 52 H 0.13 -0.00 -0.60 -0.55 8.60 7.58 1rw2A2 GLU 52 HA 0.08 0.19 0.60 -0.75 4.29 4.41 1rw2A2 GLU 52 HB2 0.07 0.07 0.01 -0.04 2.09 2.19 1rw2A2 GLU 52 HB3 0.12 0.03 0.04 -0.04 1.99 2.14 1rw2A2 GLU 52 HG2 0.05 -0.18 0.09 -0.04 2.34 2.25 1rw2A2 GLU 52 HG3 0.02 0.08 -0.16 -0.04 2.34 2.24 1rw2A2 GLU 53 H 0.02 0.08 0.00 -0.55 8.60 8.15 1rw2A2 GLU 53 HA -0.03 0.13 0.44 -0.75 4.29 4.07 1rw2A2 GLU 53 HB2 -0.01 0.06 0.12 -0.04 2.09 2.22 1rw2A2 GLU 53 HB3 -0.00 -0.09 0.16 -0.04 1.99 2.01 1rw2A2 GLU 53 HG2 -0.02 0.01 -0.24 -0.04 2.34 2.05 1rw2A2 GLU 53 HG3 -0.02 0.02 0.02 -0.04 2.34 2.32 1rw2A2 ALA 54 H -0.01 0.54 -0.22 -0.55 8.40 8.16 1rw2A2 ALA 54 HA 0.01 0.05 0.39 -0.75 4.34 4.04 1rw2A2 ALA 54 HB3 -0.00 0.05 -0.05 -0.04 1.41 1.36 1rw2A2 SER 55 H -0.08 0.33 -0.39 -0.55 8.46 7.77 1rw2A2 SER 55 HA -0.83 -0.00 0.42 -0.75 4.49 3.32 1rw2A2 SER 55 HB2 -0.59 -0.06 0.09 -0.04 3.95 3.35 1rw2A2 SER 55 HB3 -0.63 0.10 0.17 -0.04 3.93 3.53 1rw2A2 ASN 56 H -0.15 0.36 -0.56 -0.55 8.53 7.62 1rw2A2 ASN 56 HA -0.25 0.02 0.42 -0.75 4.76 4.19 1rw2A2 ASN 56 HB2 -0.08 0.02 0.27 -0.04 2.88 3.05 1rw2A2 ASN 56 HB3 -0.09 -0.03 -0.01 -0.04 2.79 2.61 1rw2A2 ASN 56 HD21 -0.03 -0.05 -0.11 -0.04 7.03 6.80 1rw2A2 ASN 56 HD22 -0.04 -0.12 -0.24 -0.04 7.74 7.30 1rw2A2 GLN 57 H -0.10 0.51 -0.22 -0.55 8.47 8.11 1rw2A2 GLN 57 HA -0.07 0.04 0.50 -0.75 4.36 4.08 1rw2A2 GLN 57 HB2 -0.04 0.08 0.13 -0.04 2.15 2.28 1rw2A2 GLN 57 HB3 -0.03 0.06 0.08 -0.04 2.02 2.08 1rw2A2 GLN 57 HG2 -0.02 -0.03 0.09 -0.04 2.40 2.39 1rw2A2 GLN 57 HG3 -0.02 0.01 0.01 -0.04 2.39 2.34 1rw2A2 GLN 57 HE21 0.01 -0.09 0.05 -0.04 6.97 6.90 1rw2A2 GLN 57 HE22 -0.05 0.02 -0.03 -0.04 7.69 7.58 1rw2A2 LEU 58 H -0.19 0.39 -0.29 -0.55 8.37 7.73 1rw2A2 LEU 58 HA -0.11 0.06 0.49 -0.75 4.35 4.04 1rw2A2 LEU 58 HB2 -0.41 0.06 0.19 -0.04 1.64 1.43 1rw2A2 LEU 58 HB3 -0.54 0.09 0.16 -0.04 1.64 1.31 1rw2A2 LEU 58 HG -0.05 -0.06 0.13 -0.04 1.64 1.62 1rw2A2 LEU 58 HD13 -0.41 -0.00 0.00 -0.04 0.93 0.48 1rw2A2 LEU 58 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 1rw2A2 ILE 59 H -0.51 0.73 0.03 -0.55 8.25 7.95 1rw2A2 ILE 59 HA -0.38 0.03 0.36 -0.75 4.18 3.43 1rw2A2 ILE 59 HB -0.48 0.07 0.03 -0.04 1.89 1.46 1rw2A2 ILE 59 HG12 -3.99 -0.04 0.03 -0.04 1.49 -2.55 1rw2A2 ILE 59 HG13 -1.25 0.11 0.17 -0.04 1.21 0.20 1rw2A2 ILE 59 HG23 -0.34 -0.00 -0.04 -0.04 0.93 0.51 1rw2A2 ILE 59 HD13 -0.71 -0.03 -0.08 -0.04 0.88 0.02 1rw2A2 ASN 60 H -0.19 0.49 -0.33 -0.55 8.53 7.94 1rw2A2 ASN 60 HA -0.09 0.03 0.40 -0.75 4.76 4.35 1rw2A2 ASN 60 HB2 -0.07 0.05 0.28 -0.04 2.88 3.09 1rw2A2 ASN 60 HB3 -0.04 -0.05 -0.02 -0.04 2.79 2.64 1rw2A2 ASN 60 HD21 -0.04 -0.02 -0.04 -0.04 7.03 6.88 1rw2A2 ASN 60 HD22 -0.05 -0.03 -0.05 -0.04 7.74 7.56 1rw2A2 HIS 61 H 0.05 0.64 -0.22 -0.55 8.41 8.33 1rw2A2 HIS 61 HA -0.03 0.00 0.49 -0.75 4.63 4.33 1rw2A2 HIS 61 HB2 -0.04 -0.05 0.14 -0.04 3.26 3.26 1rw2A2 HIS 61 HB3 -0.06 0.28 0.29 -0.04 3.20 3.66 1rw2A2 HIS 61 HD2 -0.07 -0.01 -0.03 -0.04 6.97 6.83 1rw2A2 HIS 61 HE1 -0.04 -0.04 -0.10 -0.04 7.75 7.52 1rw2A2 ILE 62 H 0.03 0.46 -0.36 -0.55 8.25 7.83 1rw2A2 ILE 62 HA -0.12 -0.04 0.42 -0.75 4.18 3.69 1rw2A2 ILE 62 HB -0.01 0.24 0.20 -0.04 1.89 2.28 1rw2A2 ILE 62 HG12 0.30 0.30 0.07 -0.04 1.49 2.12 1rw2A2 ILE 62 HG13 0.17 -0.08 -0.05 -0.04 1.21 1.21 1rw2A2 ILE 62 HG23 0.12 -0.02 -0.03 -0.04 0.93 0.95 1rw2A2 ILE 62 HD13 0.13 -0.04 0.02 -0.04 0.88 0.95 1rw2A2 GLU 63 H -0.08 0.36 -0.46 -0.55 8.60 7.87 1rw2A2 GLU 63 HA -0.12 0.05 0.51 -0.75 4.29 3.97 1rw2A2 GLU 63 HB2 -0.07 0.23 0.23 -0.04 2.09 2.45 1rw2A2 GLU 63 HB3 -0.06 -0.05 -0.01 -0.04 1.99 1.83 1rw2A2 GLU 63 HG2 -0.04 -0.02 -0.03 -0.04 2.34 2.21 1rw2A2 GLU 63 HG3 -0.07 0.24 -0.05 -0.04 2.34 2.41 1rw2A2 GLN 64 H -0.08 0.50 -0.02 -0.55 8.47 8.32 1rw2A2 GLN 64 HA -0.05 0.03 0.43 -0.75 4.36 4.02 1rw2A2 GLN 64 HB2 -0.04 0.01 0.18 -0.04 2.15 2.26 1rw2A2 GLN 64 HB3 -0.07 0.13 0.22 -0.04 2.02 2.25 1rw2A2 GLN 64 HG2 -0.02 -0.05 -0.14 -0.04 2.40 2.15 1rw2A2 GLN 64 HG3 -0.02 0.01 0.08 -0.04 2.39 2.42 1rw2A2 GLN 64 HE21 -0.00 -0.01 0.05 -0.04 6.97 6.96 1rw2A2 GLN 64 HE22 0.00 -0.02 0.01 -0.04 7.69 7.64 1rw2A2 PHE 65 H -0.07 0.55 -0.15 -0.55 8.34 8.11 1rw2A2 PHE 65 HA -0.05 -0.04 0.44 -0.75 4.62 4.22 1rw2A2 PHE 65 HB2 -0.16 -0.10 0.05 -0.04 3.15 2.90 1rw2A2 PHE 65 HB3 -0.31 0.11 0.15 -0.04 3.06 2.96 1rw2A2 PHE 65 HD2 -0.01 -0.03 -0.02 -0.04 7.28 7.18 1rw2A2 PHE 65 HE2 -0.16 0.10 -0.05 -0.04 7.38 7.23 1rw2A2 PHE 65 HZ 0.05 -0.12 -0.07 -0.04 7.32 7.14 1rw2A2 LEU 66 H -0.60 0.64 -0.16 -0.55 8.37 7.70 1rw2A2 LEU 66 HA -1.19 -0.05 0.30 -0.75 4.35 2.65 1rw2A2 LEU 66 HB2 -0.32 0.05 0.22 -0.04 1.64 1.54 1rw2A2 LEU 66 HB3 -0.27 -0.06 0.04 -0.04 1.64 1.31 1rw2A2 LEU 66 HG -0.70 0.09 0.09 -0.04 1.64 1.08 1rw2A2 LEU 66 HD13 -0.12 -0.03 -0.06 -0.04 0.93 0.67 1rw2A2 LEU 66 HD23 -0.53 -0.03 0.03 -0.04 0.89 0.31 1rw2A2 ASP 67 H -0.22 0.17 -1.02 -0.55 8.40 6.78 1rw2A2 ASP 67 HA -0.09 -0.01 0.65 -0.75 4.63 4.42 1rw2A2 ASP 67 HB2 -0.07 0.00 0.12 -0.04 2.71 2.71 1rw2A2 ASP 67 HB3 -0.05 0.16 0.21 -0.04 2.70 2.97 1rw2A2 THR 68 H -0.07 0.34 0.09 -0.55 8.28 8.10 1rw2A2 THR 68 HA -0.00 -0.00 0.50 -0.75 4.39 4.13 1rw2A2 THR 68 HB 0.08 0.05 0.23 -0.04 4.32 4.63 1rw2A2 THR 68 HG23 0.25 -0.08 0.02 -0.04 1.22 1.37 1rw2A2 ASN 69 H 0.02 0.02 0.20 -0.55 8.53 8.21 1rw2A2 ASN 69 HA -0.03 0.33 0.87 -0.75 4.76 5.18 1rw2A2 ASN 69 HB2 -0.02 -0.06 0.11 -0.04 2.88 2.86 1rw2A2 ASN 69 HB3 -0.05 -0.04 0.16 -0.04 2.79 2.83 1rw2A2 ASN 69 HD21 -0.03 -0.06 0.10 -0.04 7.03 6.99 1rw2A2 ASN 69 HD22 -0.02 0.02 0.04 -0.04 7.74 7.74 1rw2A2 GLU 70 H 0.06 0.04 0.01 -0.55 8.60 8.17 1rw2A2 GLU 70 HA -0.12 0.09 0.62 -0.75 4.29 4.13 1rw2A2 GLU 70 HB2 -0.07 -0.01 0.07 -0.04 2.09 2.05 1rw2A2 GLU 70 HB3 -0.29 -0.00 0.10 -0.04 1.99 1.76 1rw2A2 GLU 70 HG2 0.04 -0.14 0.15 -0.04 2.34 2.36 1rw2A2 GLU 70 HG3 0.11 0.03 0.08 -0.04 2.34 2.52 1rw2A2 THR 71 H -0.25 0.18 0.22 -0.55 8.28 7.89 1rw2A2 THR 71 HA -0.10 0.21 0.83 -0.75 4.39 4.57 1rw2A2 THR 71 HB -2.01 -0.07 0.09 -0.04 4.32 2.29 1rw2A2 THR 71 HG23 -0.50 0.06 -0.06 -0.04 1.22 0.67 1rw2A2 PRO 72 HA -0.10 0.11 0.43 -0.51 4.44 4.37 1rw2A2 PRO 72 HB2 -0.72 0.05 -0.07 -0.04 2.28 1.51 1rw2A2 PRO 72 HB3 -0.19 0.09 0.10 -0.04 2.02 1.98 1rw2A2 PRO 72 HG2 -0.44 0.08 0.07 -0.04 2.03 1.70 1rw2A2 PRO 72 HG3 -0.22 0.10 0.10 -0.04 2.03 1.96 1rw2A2 PRO 72 HD2 -0.47 0.05 -0.00 -0.04 3.68 3.21 1rw2A2 PRO 72 HD3 -0.28 0.08 0.23 -0.04 3.65 3.63 1rw2A2 TYR 73 H -0.44 0.12 -0.76 -0.55 8.29 6.66 1rw2A2 TYR 73 HA -0.26 0.13 0.50 -0.75 4.56 4.17 1rw2A2 TYR 73 HB2 -0.86 0.18 -0.13 -0.04 3.06 2.20 1rw2A2 TYR 73 HB3 -0.77 0.02 -0.02 -0.04 2.98 2.17 1rw2A2 TYR 73 HD2 0.00 0.08 -0.18 -0.04 7.15 7.01 1rw2A2 TYR 73 HE2 0.00 0.05 -0.05 -0.04 6.85 6.81 1rw2A2 PHE 74 H 0.11 0.38 -0.19 -0.55 8.34 8.09 1rw2A2 PHE 74 HA -0.05 0.14 0.55 -0.75 4.62 4.50 1rw2A2 PHE 74 HB2 0.37 -0.01 0.08 -0.04 3.15 3.55 1rw2A2 PHE 74 HB3 0.32 0.06 0.15 -0.04 3.06 3.54 1rw2A2 PHE 74 HD2 0.14 -0.20 0.00 -0.04 7.28 7.18 1rw2A2 PHE 74 HE2 0.09 0.01 -0.07 -0.04 7.38 7.37 1rw2A2 PHE 74 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1rw2A2 MET 75 H 0.55 0.36 -0.10 -0.55 8.47 8.74 1rw2A2 MET 75 HA -0.16 0.15 0.60 -0.75 4.52 4.36 1rw2A2 MET 75 HB2 0.05 0.04 -0.06 -0.04 2.15 2.14 1rw2A2 MET 75 HB3 -0.04 0.05 0.06 -0.04 2.03 2.06 1rw2A2 MET 75 HG2 0.68 0.01 0.03 -0.04 2.63 3.31 1rw2A2 MET 75 HG3 0.31 -0.01 0.08 -0.04 2.56 2.90 1rw2A2 MET 75 HE3 0.11 0.00 -0.01 -0.04 2.10 2.16 1rw2A2 LYS 76 H 0.06 0.17 -0.34 -0.55 8.42 7.75 1rw2A2 LYS 76 HA 0.03 0.08 0.43 -0.75 4.32 4.10 1rw2A2 LYS 76 HB2 0.06 0.14 0.14 -0.04 1.87 2.17 1rw2A2 LYS 76 HB3 -0.00 -0.01 0.13 -0.04 1.79 1.87 1rw2A2 LYS 76 HG2 0.03 -0.11 0.06 -0.04 1.46 1.40 1rw2A2 LYS 76 HG3 0.05 0.04 -0.01 -0.04 1.46 1.50 1rw2A2 LYS 76 HD2 0.02 -0.02 -0.05 -0.04 1.69 1.60 1rw2A2 LYS 76 HD3 0.05 0.01 -0.08 -0.04 1.68 1.61 1rw2A2 LYS 76 HE2 -0.19 0.14 -0.07 -0.04 2.99 2.84 1rw2A2 LYS 76 HE3 0.00 -0.08 -0.35 -0.04 2.99 2.52 1rw2A2 SER 77 H -0.09 0.13 -0.78 -0.55 8.46 7.17 1rw2A2 SER 77 HA 0.00 -0.00 0.52 -0.75 4.49 4.25 1rw2A2 SER 77 HB2 -0.02 -0.04 0.08 -0.04 3.95 3.92 1rw2A2 SER 77 HB3 -0.26 0.17 0.26 -0.04 3.93 4.06 1rw2A2 ILE 78 H 0.06 0.46 -0.16 -0.55 8.25 8.06 1rw2A2 ILE 78 HA 0.16 0.03 0.37 -0.75 4.18 3.98 1rw2A2 ILE 78 HB 0.02 0.04 0.19 -0.04 1.89 2.10 1rw2A2 ILE 78 HG12 -0.04 0.04 -0.08 -0.04 1.49 1.38 1rw2A2 ILE 78 HG13 0.02 -0.02 0.02 -0.04 1.21 1.19 1rw2A2 ILE 78 HG23 0.01 0.03 -0.13 -0.04 0.93 0.79 1rw2A2 ILE 78 HD13 0.11 -0.00 -0.03 -0.04 0.88 0.92 1rw2A2 ASP 79 H 0.05 0.34 -0.64 -0.55 8.40 7.60 1rw2A2 ASP 79 HA 0.06 0.05 0.38 -0.75 4.63 4.37 1rw2A2 ASP 79 HB2 0.05 0.10 0.18 -0.04 2.71 2.99 1rw2A2 ASP 79 HB3 0.06 -0.08 -0.03 -0.04 2.70 2.61 1rw2A2 CYS 80 H 0.09 0.50 -0.15 -0.55 8.50 8.39 1rw2A2 CYS 80 HA 0.12 -0.08 0.49 -0.75 4.58 4.35 1rw2A2 CYS 80 HB2 0.11 -0.11 0.05 -0.04 2.97 2.98 1rw2A2 CYS 80 HB3 0.13 0.10 0.21 -0.04 2.97 3.37 1rw2A2 ILE 81 H 0.14 0.67 -0.15 -0.55 8.25 8.35 1rw2A2 ILE 81 HA 0.11 -0.03 0.38 -0.75 4.18 3.89 1rw2A2 ILE 81 HB 0.03 0.27 0.16 -0.04 1.89 2.31 1rw2A2 ILE 81 HG12 -0.35 0.03 -0.03 -0.04 1.49 1.10 1rw2A2 ILE 81 HG13 -0.89 -0.09 -0.01 -0.04 1.21 0.18 1rw2A2 ILE 81 HG23 -0.07 -0.00 -0.16 -0.04 0.93 0.66 1rw2A2 ILE 81 HD13 0.24 0.02 -0.12 -0.04 0.88 0.98 1rw2A2 ARG 82 H 0.10 0.45 -0.37 -0.55 8.46 8.09 1rw2A2 ARG 82 HA 0.08 0.01 0.40 -0.75 4.34 4.08 1rw2A2 ARG 82 HB2 0.08 0.03 0.28 -0.04 1.90 2.25 1rw2A2 ARG 82 HB3 0.08 -0.06 -0.00 -0.04 1.80 1.78 1rw2A2 ARG 82 HG2 0.05 -0.04 0.01 -0.04 1.67 1.65 1rw2A2 ARG 82 HG3 0.06 -0.04 0.05 -0.04 1.67 1.71 1rw2A2 ARG 82 HD2 0.05 -0.01 -0.02 -0.04 3.22 3.20 1rw2A2 ARG 82 HD3 0.05 -0.01 -0.28 -0.04 3.22 2.93 1rw2A2 ALA 83 H 0.17 0.36 -0.46 -0.55 8.40 7.92 1rw2A2 ALA 83 HA 0.20 0.03 0.46 -0.75 4.34 4.28 1rw2A2 ALA 83 HB3 0.24 0.02 0.13 -0.04 1.41 1.76 1rw2A2 PHE 84 H 0.35 0.57 0.08 -0.55 8.34 8.78 1rw2A2 PHE 84 HA 0.54 0.01 0.40 -0.75 4.62 4.81 1rw2A2 PHE 84 HB2 -0.54 -0.05 0.10 -0.04 3.15 2.61 1rw2A2 PHE 84 HB3 -0.37 0.04 0.13 -0.04 3.06 2.82 1rw2A2 PHE 84 HD2 0.06 0.07 0.06 -0.04 7.28 7.43 1rw2A2 PHE 84 HE2 -0.30 -0.01 -0.29 -0.04 7.38 6.74 1rw2A2 PHE 84 HZ -0.67 0.03 0.09 -0.04 7.32 6.72 1rw2A2 ARG 85 H 0.02 0.35 -0.62 -0.55 8.46 7.66 1rw2A2 ARG 85 HA -0.56 0.00 0.41 -0.75 4.34 3.44 1rw2A2 ARG 85 HB2 -0.18 -0.02 0.04 -0.04 1.90 1.70 1rw2A2 ARG 85 HB3 0.01 0.06 0.23 -0.04 1.80 2.07 1rw2A2 ARG 85 HG2 0.11 0.03 -0.27 -0.04 1.67 1.50 1rw2A2 ARG 85 HG3 0.35 -0.04 -0.08 -0.04 1.67 1.86 1rw2A2 ARG 85 HD2 0.18 0.00 -0.04 -0.04 3.22 3.33 1rw2A2 ARG 85 HD3 0.09 -0.03 0.07 -0.04 3.22 3.31 1rw2A2 GLU 86 H 0.10 0.56 -0.02 -0.55 8.60 8.70 1rw2A2 GLU 86 HA 0.08 0.05 0.44 -0.75 4.29 4.10 1rw2A2 GLU 86 HB2 0.08 -0.04 0.05 -0.04 2.09 2.14 1rw2A2 GLU 86 HB3 0.08 0.03 0.15 -0.04 1.99 2.22 1rw2A2 GLU 86 HG2 0.15 0.32 0.33 -0.04 2.34 3.09 1rw2A2 GLU 86 HG3 0.18 -0.03 0.05 -0.04 2.34 2.50 1rw2A2 GLU 87 H 0.26 0.45 -0.23 -0.55 8.60 8.54 1rw2A2 GLU 87 HA 0.33 0.06 0.39 -0.75 4.29 4.31 1rw2A2 GLU 87 HB2 0.72 0.01 0.08 -0.04 2.09 2.86 1rw2A2 GLU 87 HB3 0.76 -0.01 -0.05 -0.04 1.99 2.65 1rw2A2 GLU 87 HG2 0.32 0.25 0.08 -0.04 2.34 2.94 1rw2A2 GLU 87 HG3 0.21 -0.09 -0.07 -0.04 2.34 2.35 1rw2A2 ALA 88 H 0.35 0.60 -0.21 -0.55 8.40 8.59 1rw2A2 ALA 88 HA -0.54 -0.03 0.26 -0.75 4.34 3.28 1rw2A2 ALA 88 HB3 0.13 0.10 0.14 -0.04 1.41 1.74 1rw2A2 ILE 89 H 0.06 0.42 -0.39 -0.55 8.25 7.79 1rw2A2 ILE 89 HA -0.02 -0.07 0.38 -0.75 4.18 3.72 1rw2A2 ILE 89 HB 0.01 0.13 0.15 -0.04 1.89 2.13 1rw2A2 ILE 89 HG12 -0.05 -0.01 0.02 -0.04 1.49 1.41 1rw2A2 ILE 89 HG13 -0.03 0.03 0.03 -0.04 1.21 1.19 1rw2A2 ILE 89 HG23 -0.00 0.05 -0.08 -0.04 0.93 0.86 1rw2A2 ILE 89 HD13 -0.04 -0.03 0.02 -0.04 0.88 0.79 1rw2A2 LYS 90 H 0.02 0.38 -0.27 -0.55 8.42 7.99 1rw2A2 LYS 90 HA -0.11 0.07 0.66 -0.75 4.32 4.18 1rw2A2 LYS 90 HB2 -0.16 0.09 0.12 -0.04 1.87 1.88 1rw2A2 LYS 90 HB3 -0.26 -0.05 0.12 -0.04 1.79 1.56 1rw2A2 LYS 90 HG2 -0.02 0.11 0.05 -0.04 1.46 1.56 1rw2A2 LYS 90 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.34 1rw2A2 LYS 90 HD2 -0.07 0.02 -0.06 -0.04 1.69 1.54 1rw2A2 LYS 90 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 1rw2A2 LYS 90 HE2 -0.07 -0.02 0.02 -0.04 2.99 2.88 1rw2A2 LYS 90 HE3 -0.13 0.02 0.07 -0.04 2.99 2.91 1rw2A2 PHE 91 H 0.00 0.32 -0.30 -0.55 8.34 7.81 1rw2A2 PHE 91 HA -0.09 0.18 0.80 -0.75 4.62 4.76 1rw2A2 PHE 91 HB2 -0.56 -0.01 -0.14 -0.04 3.15 2.40 1rw2A2 PHE 91 HB3 -0.40 -0.10 0.09 -0.04 3.06 2.61 1rw2A2 PHE 91 HD2 0.09 -0.01 -0.07 -0.04 7.28 7.25 1rw2A2 PHE 91 HE2 0.05 0.07 -0.05 -0.04 7.38 7.41 1rw2A2 PHE 91 HZ 0.01 -0.00 -0.22 -0.04 7.32 7.07 1rw2A2 SER 92 H -0.06 0.19 -0.47 -0.55 8.46 7.57 1rw2A2 SER 92 HA -0.04 -0.03 0.32 -0.75 4.49 3.99 1rw2A2 SER 92 HB2 -0.01 0.11 -0.05 -0.04 3.95 3.96 1rw2A2 SER 92 HB3 -0.01 -0.10 0.11 -0.04 3.93 3.88 1rw2A2 GLU 93 H -0.06 0.33 -0.13 -0.55 8.60 8.20 1rw2A2 GLU 93 HA 0.02 0.04 0.67 -0.75 4.29 4.26 1rw2A2 GLU 93 HB2 -0.44 0.07 -0.09 -0.04 2.09 1.58 1rw2A2 GLU 93 HB3 0.09 -0.19 0.04 -0.04 1.99 1.89 1rw2A2 GLU 93 HG2 -0.12 0.53 -0.20 -0.04 2.34 2.51 1rw2A2 GLU 93 HG3 -0.14 -0.09 -0.07 -0.04 2.34 2.00 1rw2A2 GLU 94 H 0.05 0.19 0.06 -0.55 8.60 8.35 1rw2A2 GLU 94 HA 0.08 0.23 0.62 -0.75 4.29 4.46 1rw2A2 GLU 94 HB2 0.02 0.23 -0.10 -0.04 2.09 2.20 1rw2A2 GLU 94 HB3 0.01 -0.03 -0.06 -0.04 1.99 1.86 1rw2A2 GLU 94 HG2 0.03 -0.03 0.10 -0.04 2.34 2.40 1rw2A2 GLU 94 HG3 0.05 -0.01 0.03 -0.04 2.34 2.37 1rw2A2 GLN 95 H 0.10 0.11 0.07 -0.55 8.47 8.19 1rw2A2 GLN 95 HA 0.13 0.14 0.41 -0.75 4.36 4.29 1rw2A2 GLN 95 HB2 0.10 0.06 0.01 -0.04 2.15 2.27 1rw2A2 GLN 95 HB3 0.08 0.06 0.11 -0.04 2.02 2.23 1rw2A2 GLN 95 HG2 0.10 -0.07 0.09 -0.04 2.40 2.48 1rw2A2 GLN 95 HG3 0.14 0.02 -0.10 -0.04 2.39 2.41 1rw2A2 GLN 95 HE21 0.07 0.04 -0.01 -0.04 6.97 7.03 1rw2A2 GLN 95 HE22 0.10 -0.03 -0.03 -0.04 7.69 7.70 1rw2A2 ARG 96 H 0.21 0.07 -0.38 -0.55 8.46 7.81 1rw2A2 ARG 96 HA 0.26 0.05 0.30 -0.75 4.34 4.19 1rw2A2 ARG 96 HB2 0.35 -0.04 -0.04 -0.04 1.90 2.13 1rw2A2 ARG 96 HB3 0.70 0.12 -0.13 -0.04 1.80 2.45 1rw2A2 ARG 96 HG2 0.27 -0.05 -0.03 -0.04 1.67 1.82 1rw2A2 ARG 96 HG3 0.62 0.04 -0.09 -0.04 1.67 2.20 1rw2A2 ARG 96 HD2 0.13 0.02 0.04 -0.04 3.22 3.36 1rw2A2 ARG 96 HD3 0.38 0.05 -0.00 -0.04 3.22 3.61 1rw2A2 PHE 97 H 0.41 0.24 -0.73 -0.55 8.34 7.71 1rw2A2 PHE 97 HA 0.68 0.09 0.45 -0.75 4.62 5.08 1rw2A2 PHE 97 HB2 0.07 0.08 0.14 -0.04 3.15 3.41 1rw2A2 PHE 97 HB3 0.11 0.05 0.11 -0.04 3.06 3.28 1rw2A2 PHE 97 HD2 -0.06 0.00 -0.16 -0.04 7.28 7.02 1rw2A2 PHE 97 HE2 -0.08 0.05 -0.04 -0.04 7.38 7.27 1rw2A2 PHE 97 HZ -0.03 0.03 -0.04 -0.04 7.32 7.23 1rw2A2 ASN 98 H 0.34 0.40 0.02 -0.55 8.53 8.74 1rw2A2 ASN 98 HA 0.28 0.04 0.37 -0.75 4.76 4.69 1rw2A2 ASN 98 HB2 0.13 -0.02 0.07 -0.04 2.88 3.03 1rw2A2 ASN 98 HB3 0.16 0.03 0.06 -0.04 2.79 2.99 1rw2A2 ASN 98 HD21 0.11 -0.04 -0.29 -0.04 7.03 6.78 1rw2A2 ASN 98 HD22 0.10 -0.07 -0.00 -0.04 7.74 7.73 1rw2A2 ASN 99 H 0.24 0.32 -0.68 -0.55 8.53 7.86 1rw2A2 ASN 99 HA 0.12 0.08 0.51 -0.75 4.76 4.72 1rw2A2 ASN 99 HB2 0.14 0.13 -0.02 -0.04 2.88 3.09 1rw2A2 ASN 99 HB3 0.15 0.03 0.07 -0.04 2.79 2.99 1rw2A2 ASN 99 HD21 0.08 0.01 -0.06 -0.04 7.03 7.02 1rw2A2 ASN 99 HD22 0.05 0.00 -0.05 -0.04 7.74 7.70 1rw2A2 PHE 100 H 0.21 0.62 -0.00 -0.55 8.34 8.62 1rw2A2 PHE 100 HA -0.13 0.03 0.43 -0.75 4.62 4.20 1rw2A2 PHE 100 HB2 -0.53 -0.02 0.12 -0.04 3.15 2.68 1rw2A2 PHE 100 HB3 -0.66 0.14 0.19 -0.04 3.06 2.68 1rw2A2 PHE 100 HD2 -1.41 -0.04 0.10 -0.04 7.28 5.88 1rw2A2 PHE 100 HE2 -0.23 -0.01 -0.08 -0.04 7.38 7.03 1rw2A2 PHE 100 HZ -0.11 -0.00 -0.10 -0.04 7.32 7.07 1rw2A2 LEU 101 H 0.12 0.54 -0.27 -0.55 8.37 8.22 1rw2A2 LEU 101 HA -0.07 0.08 0.35 -0.75 4.35 3.96 1rw2A2 LEU 101 HB2 0.08 0.17 0.03 -0.04 1.64 1.87 1rw2A2 LEU 101 HB3 0.19 -0.05 0.06 -0.04 1.64 1.80 1rw2A2 LEU 101 HG 0.22 -0.23 -0.07 -0.04 1.64 1.52 1rw2A2 LEU 101 HD13 0.08 0.03 0.11 -0.04 0.93 1.11 1rw2A2 LEU 101 HD23 0.22 0.10 -0.40 -0.04 0.89 0.76 1rw2A2 LYS 102 H 0.15 0.52 -0.19 -0.55 8.42 8.35 1rw2A2 LYS 102 HA 0.13 0.04 0.48 -0.75 4.32 4.22 1rw2A2 LYS 102 HB2 0.10 0.15 0.17 -0.04 1.87 2.25 1rw2A2 LYS 102 HB3 0.09 -0.05 0.11 -0.04 1.79 1.91 1rw2A2 LYS 102 HG2 0.15 0.17 0.19 -0.04 1.46 1.92 1rw2A2 LYS 102 HG3 0.11 -0.03 0.07 -0.04 1.46 1.57 1rw2A2 LYS 102 HD2 0.22 -0.07 -0.13 -0.04 1.69 1.66 1rw2A2 LYS 102 HD3 0.22 -0.05 0.03 -0.04 1.68 1.83 1rw2A2 LYS 102 HE2 0.13 -0.01 0.09 -0.04 2.99 3.16 1rw2A2 LYS 102 HE3 0.31 0.00 0.01 -0.04 2.99 3.27 1rw2A2 ALA 103 H 0.13 0.40 -0.44 -0.55 8.40 7.93 1rw2A2 ALA 103 HA 0.06 0.07 0.58 -0.75 4.34 4.29 1rw2A2 ALA 103 HB3 0.06 -0.01 0.06 -0.04 1.41 1.48 1rw2A2 LEU 104 H 0.21 0.65 -0.08 -0.55 8.37 8.60 1rw2A2 LEU 104 HA 0.20 0.04 0.44 -0.75 4.35 4.28 1rw2A2 LEU 104 HB2 0.49 -0.07 0.05 -0.04 1.64 2.07 1rw2A2 LEU 104 HB3 0.62 0.05 0.16 -0.04 1.64 2.43 1rw2A2 LEU 104 HG 0.14 0.18 0.30 -0.04 1.64 2.22 1rw2A2 LEU 104 HD13 0.25 -0.01 -0.26 -0.04 0.93 0.87 1rw2A2 LEU 104 HD23 -0.32 -0.02 -0.14 -0.04 0.89 0.37 1rw2A2 GLN 105 H 0.14 0.51 -0.18 -0.55 8.47 8.39 1rw2A2 GLN 105 HA 0.06 0.03 0.42 -0.75 4.36 4.12 1rw2A2 GLN 105 HB2 0.23 -0.01 0.11 -0.04 2.15 2.43 1rw2A2 GLN 105 HB3 0.10 0.20 0.22 -0.04 2.02 2.50 1rw2A2 GLN 105 HG2 -0.21 -0.02 -0.02 -0.04 2.40 2.11 1rw2A2 GLN 105 HG3 -0.21 0.05 -0.31 -0.04 2.39 1.88 1rw2A2 GLN 105 HE21 -0.86 0.01 -0.06 -0.04 6.97 6.01 1rw2A2 GLN 105 HE22 -1.86 0.01 -0.05 -0.04 7.69 5.75 1rw2A2 GLU 106 H 0.01 0.52 -0.15 -0.55 8.60 8.43 1rw2A2 GLU 106 HA -0.09 -0.00 0.39 -0.75 4.29 3.84 1rw2A2 GLU 106 HB2 -0.02 -0.06 0.10 -0.04 2.09 2.07 1rw2A2 GLU 106 HB3 -0.00 0.15 0.22 -0.04 1.99 2.31 1rw2A2 GLU 106 HG2 0.03 0.05 0.28 -0.04 2.34 2.66 1rw2A2 GLU 106 HG3 0.01 0.01 -0.17 -0.04 2.34 2.15 1rw2A2 LYS 107 H 0.04 0.37 -0.68 -0.55 8.42 7.59 1rw2A2 LYS 107 HA 0.01 -0.02 0.37 -0.75 4.32 3.93 1rw2A2 LYS 107 HB2 0.04 0.04 0.11 -0.04 1.87 2.02 1rw2A2 LYS 107 HB3 0.09 0.27 0.19 -0.04 1.79 2.30 1rw2A2 LYS 107 HG2 0.02 -0.05 -0.06 -0.04 1.46 1.32 1rw2A2 LYS 107 HG3 0.01 -0.06 -0.02 -0.04 1.46 1.35 1rw2A2 LYS 107 HD2 0.06 0.03 -0.15 -0.04 1.69 1.60 1rw2A2 LYS 107 HD3 -0.01 -0.04 -0.07 -0.04 1.68 1.52 1rw2A2 LYS 107 HE2 0.14 0.07 0.07 -0.04 2.99 3.23 1rw2A2 LYS 107 HE3 0.04 -0.04 -0.08 -0.04 2.99 2.87 1rw2A2 VAL 108 H 0.06 0.45 -0.07 -0.55 8.24 8.14 1rw2A2 VAL 108 HA 0.10 -0.05 0.39 -0.75 4.13 3.81 1rw2A2 VAL 108 HB 0.20 0.22 0.13 -0.04 2.12 2.64 1rw2A2 VAL 108 HG13 0.25 -0.03 0.11 -0.04 0.97 1.26 1rw2A2 VAL 108 HG23 -0.14 0.02 -0.06 -0.04 0.95 0.73 1rw2A2 GLU 109 H -0.10 0.47 -0.25 -0.55 8.60 8.18 1rw2A2 GLU 109 HA -0.11 0.02 0.45 -0.75 4.29 3.89 1rw2A2 GLU 109 HB2 -0.10 0.02 0.00 -0.04 2.09 1.98 1rw2A2 GLU 109 HB3 -0.17 -0.06 0.06 -0.04 1.99 1.78 1rw2A2 GLU 109 HG2 -0.32 -0.03 -0.00 -0.04 2.34 1.95 1rw2A2 GLU 109 HG3 -0.14 0.13 0.21 -0.04 2.34 2.51 1rw2A2 ILE 110 H -0.04 0.49 -0.04 -0.55 8.25 8.11 1rw2A2 ILE 110 HA -0.02 -0.03 0.41 -0.75 4.18 3.79 1rw2A2 ILE 110 HB -0.01 0.09 0.19 -0.04 1.89 2.12 1rw2A2 ILE 110 HG12 -0.00 -0.08 0.01 -0.04 1.49 1.38 1rw2A2 ILE 110 HG13 -0.01 -0.05 0.06 -0.04 1.21 1.18 1rw2A2 ILE 110 HG23 0.01 -0.03 -0.11 -0.04 0.93 0.76 1rw2A2 ILE 110 HD13 -0.03 -0.01 0.03 -0.04 0.88 0.83 1rw2A2 LYS 111 H -0.00 0.31 -0.50 -0.55 8.42 7.67 1rw2A2 LYS 111 HA -0.00 0.15 0.83 -0.75 4.32 4.54 1rw2A2 LYS 111 HB2 0.01 0.21 0.07 -0.04 1.87 2.12 1rw2A2 LYS 111 HB3 -0.00 -0.20 0.15 -0.04 1.79 1.70 1rw2A2 LYS 111 HG2 -0.00 0.01 0.01 -0.04 1.46 1.43 1rw2A2 LYS 111 HG3 0.00 -0.02 -0.10 -0.04 1.46 1.30 1rw2A2 LYS 111 HD2 -0.03 0.06 -0.01 -0.04 1.69 1.67 1rw2A2 LYS 111 HD3 -0.02 -0.06 -0.03 -0.04 1.68 1.53 1rw2A2 LYS 111 HE2 -0.02 -0.05 -0.07 -0.04 2.99 2.81 1rw2A2 LYS 111 HE3 -0.03 0.02 -0.11 -0.04 2.99 2.84 1rw2A2 GLN 112 H 0.00 0.18 0.11 -0.55 8.47 8.21 1rw2A2 GLN 112 HA 0.03 0.16 0.76 -0.75 4.36 4.56 1rw2A2 GLN 112 HB2 0.01 0.07 0.23 -0.04 2.15 2.42 1rw2A2 GLN 112 HB3 0.04 -0.05 0.32 -0.04 2.02 2.28 1rw2A2 GLN 112 HG2 0.00 0.03 -0.04 -0.04 2.40 2.35 1rw2A2 GLN 112 HG3 0.01 -0.01 0.07 -0.04 2.39 2.41 1rw2A2 GLN 112 HE21 0.01 0.17 -0.10 -0.04 6.97 7.01 1rw2A2 GLN 112 HE22 0.01 -0.05 0.03 -0.04 7.69 7.64 1rw2A2 LEU 113 H 0.06 0.58 -0.37 -0.55 8.37 8.10 1rw2A2 LEU 113 HA 0.18 0.18 1.04 -0.75 4.35 4.99 1rw2A2 LEU 113 HB2 0.14 0.05 0.12 -0.04 1.64 1.92 1rw2A2 LEU 113 HB3 0.24 -0.15 0.18 -0.04 1.64 1.88 1rw2A2 LEU 113 HG -0.11 -0.05 0.04 -0.04 1.64 1.47 1rw2A2 LEU 113 HD13 -0.04 0.15 0.08 -0.04 0.93 1.08 1rw2A2 LEU 113 HD23 -0.02 0.05 -0.23 -0.04 0.89 0.65 1rw2A2 ASN 114 H 0.14 0.23 -0.08 -0.55 8.53 8.28 1rw2A2 ASN 114 HA 0.13 0.18 0.57 -0.75 4.76 4.88 1rw2A2 ASN 114 HB2 -0.06 -0.03 0.08 -0.04 2.88 2.83 1rw2A2 ASN 114 HB3 0.02 0.03 0.02 -0.04 2.79 2.81 1rw2A2 ASN 114 HD21 -0.03 -0.05 0.02 -0.04 7.03 6.93 1rw2A2 ASN 114 HD22 -0.02 0.11 0.04 -0.04 7.74 7.83 1rw2A2 HIS 115 H 0.21 0.17 0.00 -0.55 8.41 8.24 1rw2A2 HIS 115 HA 0.19 0.09 0.36 -0.75 4.63 4.51 1rw2A2 HIS 115 HB2 0.27 0.01 0.05 -0.04 3.26 3.55 1rw2A2 HIS 115 HB3 0.31 0.02 0.00 -0.04 3.20 3.49 1rw2A2 HIS 115 HD2 0.09 0.04 0.08 -0.04 6.97 7.13 1rw2A2 HIS 115 HE1 0.04 0.02 0.02 -0.04 7.75 7.79 1rw2A2 PHE 116 H 0.52 0.12 -0.46 -0.55 8.34 7.96 1rw2A2 PHE 116 HA 0.20 0.01 0.37 -0.75 4.62 4.44 1rw2A2 PHE 116 HB2 0.32 -0.00 0.07 -0.04 3.15 3.49 1rw2A2 PHE 116 HB3 0.22 0.24 0.07 -0.04 3.06 3.55 1rw2A2 PHE 116 HD2 0.10 0.03 0.02 -0.04 7.28 7.39 1rw2A2 PHE 116 HE2 0.10 -0.01 -0.10 -0.04 7.38 7.34 1rw2A2 PHE 116 HZ 0.09 -0.01 -0.10 -0.04 7.32 7.26 1rw2A2 TRP 117 H 0.25 0.31 -0.18 -0.55 7.97 7.80 1rw2A2 TRP 117 HA -0.51 -0.01 0.33 -0.75 4.62 3.68 1rw2A2 TRP 117 HB2 -0.17 0.01 0.14 -0.04 3.23 3.17 1rw2A2 TRP 117 HB3 -0.09 0.20 0.21 -0.04 3.23 3.50 1rw2A2 TRP 117 HD1 -0.10 0.01 -0.12 -0.04 7.22 6.97 1rw2A2 TRP 117 HE1 -0.13 0.05 -0.06 -0.04 10.20 10.03 1rw2A2 TRP 117 HE3 -0.25 -0.01 0.03 -0.04 7.59 7.32 1rw2A2 TRP 117 HZ2 -0.29 0.09 -0.07 -0.04 7.44 7.13 1rw2A2 TRP 117 HZ3 -0.11 -0.02 0.00 -0.04 7.13 6.96 1rw2A2 TRP 117 HH2 -0.27 -0.04 -0.07 -0.04 7.19 6.76 1rw2A2 GLU 118 H 0.11 0.44 -0.47 -0.55 8.60 8.14 1rw2A2 GLU 118 HA -0.19 0.03 0.35 -0.75 4.29 3.73 1rw2A2 GLU 118 HB2 0.10 0.20 0.23 -0.04 2.09 2.57 1rw2A2 GLU 118 HB3 0.01 -0.05 0.02 -0.04 1.99 1.93 1rw2A2 GLU 118 HG2 0.08 0.19 -0.15 -0.04 2.34 2.42 1rw2A2 GLU 118 HG3 0.01 -0.07 -0.03 -0.04 2.34 2.21 1rw2A2 ILE 119 H -0.06 0.58 0.06 -0.55 8.25 8.28 1rw2A2 ILE 119 HA -0.13 0.01 0.40 -0.75 4.18 3.71 1rw2A2 ILE 119 HB -0.26 -0.04 0.04 -0.04 1.89 1.59 1rw2A2 ILE 119 HG12 -0.14 0.40 0.22 -0.04 1.49 1.93 1rw2A2 ILE 119 HG13 -0.16 -0.02 -0.19 -0.04 1.21 0.80 1rw2A2 ILE 119 HG23 -0.44 0.02 0.02 -0.04 0.93 0.49 1rw2A2 ILE 119 HD13 -0.86 -0.00 -0.17 -0.04 0.88 -0.20 1rw2A2 VAL 120 H -0.32 0.53 -0.35 -0.55 8.24 7.54 1rw2A2 VAL 120 HA -0.22 0.03 0.44 -0.75 4.13 3.63 1rw2A2 VAL 120 HB -0.29 0.01 0.08 -0.04 2.12 1.87 1rw2A2 VAL 120 HG13 -0.63 -0.01 0.00 -0.04 0.97 0.30 1rw2A2 VAL 120 HG23 -0.77 0.01 -0.19 -0.04 0.95 -0.05 1rw2A2 VAL 121 H -0.59 0.62 -0.07 -0.55 8.24 7.65 1rw2A2 VAL 121 HA -0.42 -0.04 0.44 -0.75 4.13 3.35 1rw2A2 VAL 121 HB -0.38 0.04 0.08 -0.04 2.12 1.82 1rw2A2 VAL 121 HG13 -0.90 -0.00 0.12 -0.04 0.97 0.14 1rw2A2 VAL 121 HG23 -0.19 0.02 -0.13 -0.04 0.95 0.61 1rw2A2 GLN 122 H -0.22 0.47 -0.26 -0.55 8.47 7.92 1rw2A2 GLN 122 HA -0.10 0.05 0.46 -0.75 4.36 4.02 1rw2A2 GLN 122 HB2 -0.08 -0.03 0.06 -0.04 2.15 2.06 1rw2A2 GLN 122 HB3 -0.11 0.08 0.15 -0.04 2.02 2.10 1rw2A2 GLN 122 HG2 -0.05 -0.02 0.09 -0.04 2.40 2.38 1rw2A2 GLN 122 HG3 -0.04 -0.07 0.00 -0.04 2.39 2.25 1rw2A2 GLN 122 HE21 -0.03 -0.03 -0.07 -0.04 6.97 6.79 1rw2A2 GLN 122 HE22 -0.03 -0.03 -0.01 -0.04 7.69 7.58 1rw2A2 ASP 123 H -0.16 0.23 -0.47 -0.55 8.40 7.45 1rw2A2 ASP 123 HA -0.06 0.11 0.75 -0.75 4.63 4.67 1rw2A2 ASP 123 HB2 -0.11 0.01 0.10 -0.04 2.71 2.67 1rw2A2 ASP 123 HB3 -0.05 -0.07 0.05 -0.04 2.70 2.59 1rw2A2 GLY 124 H -0.14 0.20 -0.40 -0.55 8.43 7.54 1rw2A2 GLY 124 HA2 -0.11 0.01 0.22 -0.51 4.01 3.62 1rw2A2 GLY 124 HA3 -0.05 -0.03 0.35 -0.51 4.01 3.76 1rw2A2 ILE 125 H -0.18 0.52 -0.11 -0.55 8.25 7.93 1rw2A2 ILE 125 HA 0.02 0.22 0.82 -0.75 4.18 4.49 1rw2A2 ILE 125 HB -0.13 -0.09 0.15 -0.04 1.89 1.79 1rw2A2 ILE 125 HG12 -0.08 -0.02 -0.37 -0.04 1.49 0.98 1rw2A2 ILE 125 HG13 -0.04 -0.08 -0.07 -0.04 1.21 0.99 1rw2A2 ILE 125 HG23 -0.01 -0.01 0.00 -0.04 0.93 0.86 1rw2A2 ILE 125 HD13 0.01 0.07 -0.26 -0.04 0.88 0.66 1rw2A2 THR 126 H 0.03 0.28 -0.22 -0.55 8.28 7.82 1rw2A2 THR 126 HA 0.14 0.14 0.66 -0.75 4.39 4.58 1rw2A2 THR 126 HB 0.08 -0.00 -0.12 -0.04 4.32 4.24 1rw2A2 THR 126 HG23 0.46 0.02 -0.00 -0.04 1.22 1.65 1rw2A2 LEU 127 H 0.32 0.09 0.04 -0.55 8.37 8.27 1rw2A2 LEU 127 HA 0.19 0.02 0.25 -0.75 4.35 4.06 1rw2A2 LEU 127 HB2 -0.05 -0.07 0.13 -0.04 1.64 1.60 1rw2A2 LEU 127 HB3 0.20 0.04 0.00 -0.04 1.64 1.84 1rw2A2 LEU 127 HG 0.07 0.02 -0.47 -0.04 1.64 1.22 1rw2A2 LEU 127 HD13 -0.20 0.06 -0.14 -0.04 0.93 0.61 1rw2A2 LEU 127 HD23 0.38 0.07 -0.39 -0.04 0.89 0.91 1rw2A2 ILE 128 H 0.01 0.17 0.07 -0.55 8.25 7.95 1rw2A2 ILE 128 HA -0.07 0.25 0.86 -0.75 4.18 4.47 1rw2A2 ILE 128 HB -0.03 0.07 -0.11 -0.04 1.89 1.78 1rw2A2 ILE 128 HG12 0.07 -0.08 -0.13 -0.04 1.49 1.31 1rw2A2 ILE 128 HG13 0.02 0.04 -0.09 -0.04 1.21 1.14 1rw2A2 ILE 128 HG23 -0.13 -0.03 -0.40 -0.04 0.93 0.33 1rw2A2 ILE 128 HD13 0.08 0.05 -0.21 -0.04 0.88 0.76 1rw2A2 THR 129 H -0.09 0.31 -0.04 -0.55 8.28 7.91 1rw2A2 THR 129 HA -0.02 -0.05 0.32 -0.75 4.39 3.88 1rw2A2 THR 129 HB -0.03 0.12 0.10 -0.04 4.32 4.47 1rw2A2 THR 129 HG23 -0.01 0.01 0.06 -0.04 1.22 1.24 1rw2A2 LYS 130 H -0.04 0.54 0.17 -0.55 8.42 8.53 1rw2A2 LYS 130 HA -0.04 0.00 0.34 -0.75 4.32 3.87 1rw2A2 LYS 130 HB2 -0.04 -0.14 -0.06 -0.04 1.87 1.58 1rw2A2 LYS 130 HB3 -0.06 0.48 0.18 -0.04 1.79 2.35 1rw2A2 LYS 130 HG2 -0.08 -0.03 -0.93 -0.04 1.46 0.38 1rw2A2 LYS 130 HG3 -0.06 -0.32 -0.25 -0.04 1.46 0.78 1rw2A2 LYS 130 HD2 -0.10 -0.20 -0.80 -0.04 1.69 0.56 1rw2A2 LYS 130 HD3 -0.07 -0.10 -0.57 -0.04 1.68 0.90 1rw2A2 LYS 130 HE2 -0.12 0.03 -0.80 -0.04 2.99 2.05 1rw2A2 LYS 130 HE3 -0.09 0.43 -0.27 -0.04 2.99 3.01 1rw2A2 GLU 131 H -0.05 0.15 -0.21 -0.55 8.60 7.95 1rw2A2 GLU 131 HA -0.04 0.13 0.43 -0.75 4.29 4.05 1rw2A2 GLU 131 HB2 -0.03 0.04 0.05 -0.04 2.09 2.12 1rw2A2 GLU 131 HB3 -0.03 0.22 0.27 -0.04 1.99 2.41 1rw2A2 GLU 131 HG2 -0.03 -0.03 -0.71 -0.04 2.34 1.52 1rw2A2 GLU 131 HG3 -0.03 -0.49 0.02 -0.04 2.34 1.79 1rw2A2 GLU 132 H -0.03 -0.04 0.12 -0.55 8.60 8.11 1rw2A2 GLU 132 HA -0.01 0.18 0.63 -0.75 4.29 4.34 1rw2A2 GLU 132 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.98 1rw2A2 GLU 132 HB3 0.00 0.01 0.15 -0.04 1.99 2.11 1rw2A2 GLU 132 HG2 -0.01 0.08 0.08 -0.04 2.34 2.45 1rw2A2 GLU 132 HG3 -0.02 -0.04 -0.50 -0.04 2.34 1.73 1rw2A2 ALA 133 H -0.04 -0.20 0.03 -0.55 8.40 7.65 1rw2A2 ALA 133 HA -0.03 0.20 0.54 -0.75 4.34 4.30 1rw2A2 ALA 133 HB3 -0.04 -0.02 0.09 -0.04 1.41 1.39 1rw2A2 SER 134 H -0.06 -0.10 0.15 -0.55 8.46 7.90 1rw2A2 SER 134 HA -0.19 0.25 0.78 -0.75 4.49 4.57 1rw2A2 SER 134 HB2 -0.08 0.10 0.02 -0.04 3.95 3.94 1rw2A2 SER 134 HB3 -0.05 -0.05 -0.14 -0.04 3.93 3.65 1rw2A2 GLY 135 H -0.07 -0.30 0.11 -0.55 8.43 7.63 1rw2A2 GLY 135 HA2 -0.08 0.32 0.96 -0.51 4.01 4.71 1rw2A2 GLY 135 HA3 -0.05 -0.00 0.37 -0.51 4.01 3.82 1rw2A2 SER 136 H -0.04 0.00 0.17 -0.55 8.46 8.04 1rw2A2 SER 136 HA -0.03 0.02 0.39 -0.75 4.49 4.11 1rw2A2 SER 136 HB2 -0.04 -0.14 -0.09 -0.04 3.95 3.63 1rw2A2 SER 136 HB3 -0.05 0.35 0.02 -0.04 3.93 4.21 1rw2A2 SER 137 H -0.03 0.07 0.19 -0.55 8.46 8.15 1rw2A2 SER 137 HA -0.02 0.26 0.82 -0.75 4.49 4.79 1rw2A2 SER 137 HB2 -0.02 -0.03 0.08 -0.04 3.95 3.94 1rw2A2 SER 137 HB3 -0.02 0.03 0.16 -0.04 3.93 4.06 1rw2A2 VAL 138 H -0.03 -0.07 -0.02 -0.55 8.24 7.57 1rw2A2 VAL 138 HA -0.02 0.04 0.59 -0.75 4.13 3.99 1rw2A2 VAL 138 HB -0.03 0.12 0.13 -0.04 2.12 2.29 1rw2A2 VAL 138 HG13 -0.02 0.06 -0.03 -0.04 0.97 0.94 1rw2A2 VAL 138 HG23 -0.02 -0.01 0.09 -0.04 0.95 0.97 1rw2A2 THR 139 H -0.02 0.01 0.15 -0.55 8.28 7.87 1rw2A2 THR 139 HA -0.02 0.31 0.68 -0.75 4.39 4.60 1rw2A2 THR 139 HB -0.01 0.02 0.20 -0.04 4.32 4.49 1rw2A2 THR 139 HG23 -0.01 0.04 0.06 -0.04 1.22 1.26 1rw2A2 ALA 140 H -0.01 0.22 0.17 -0.55 8.40 8.22 1rw2A2 ALA 140 HA -0.01 0.15 0.49 -0.75 4.34 4.20 1rw2A2 ALA 140 HB3 -0.01 0.06 0.12 -0.04 1.41 1.55 1rw2A2 GLU 141 H -0.01 0.04 -0.45 -0.55 8.60 7.64 1rw2A2 GLU 141 HA -0.00 0.10 0.28 -0.75 4.29 3.91 1rw2A2 GLU 141 HB2 -0.01 -0.04 -0.01 -0.04 2.09 1.99 1rw2A2 GLU 141 HB3 -0.00 0.08 -0.08 -0.04 1.99 1.95 1rw2A2 GLU 141 HG2 -0.00 0.07 0.01 -0.04 2.34 2.37 1rw2A2 GLU 141 HG3 -0.01 -0.08 0.04 -0.04 2.34 2.25 1rw2A2 GLU 142 H -0.01 0.23 -0.40 -0.55 8.60 7.88 1rw2A2 GLU 142 HA 0.01 0.08 0.30 -0.75 4.29 3.93 1rw2A2 GLU 142 HB2 -0.01 -0.03 -0.04 -0.04 2.09 1.97 1rw2A2 GLU 142 HB3 -0.02 0.06 -0.03 -0.04 1.99 1.96 1rw2A2 GLU 142 HG2 -0.02 0.10 -0.09 -0.04 2.34 2.28 1rw2A2 GLU 142 HG3 -0.03 -0.07 -0.07 -0.04 2.34 2.13 1rw2A2 ALA 143 H 0.02 0.29 -0.28 -0.55 8.40 7.88 1rw2A2 ALA 143 HA 0.11 0.01 0.38 -0.75 4.34 4.09 1rw2A2 ALA 143 HB3 0.02 0.04 0.02 -0.04 1.41 1.45 1rw2A2 LYS 144 H 0.01 0.46 -0.10 -0.55 8.42 8.23 1rw2A2 LYS 144 HA -0.03 0.08 0.35 -0.75 4.32 3.98 1rw2A2 LYS 144 HB2 -0.00 0.05 0.06 -0.04 1.87 1.94 1rw2A2 LYS 144 HB3 -0.01 -0.01 0.03 -0.04 1.79 1.76 1rw2A2 LYS 144 HG2 -0.02 0.07 -0.05 -0.04 1.46 1.42 1rw2A2 LYS 144 HG3 -0.01 0.07 -0.13 -0.04 1.46 1.35 1rw2A2 LYS 144 HD2 -0.01 -0.02 -0.13 -0.04 1.69 1.48 1rw2A2 LYS 144 HD3 -0.01 -0.14 -0.15 -0.04 1.68 1.34 1rw2A2 LYS 144 HE2 -0.01 -0.04 -0.04 -0.04 2.99 2.86 1rw2A2 LYS 144 HE3 -0.01 0.02 -0.04 -0.04 2.99 2.92 1rw2A2 LYS 145 H 0.04 0.25 -0.78 -0.55 8.42 7.38 1rw2A2 LYS 145 HA 0.04 0.08 0.62 -0.75 4.32 4.31 1rw2A2 LYS 145 HB2 0.05 0.13 0.14 -0.04 1.87 2.14 1rw2A2 LYS 145 HB3 0.06 -0.03 -0.05 -0.04 1.79 1.73 1rw2A2 LYS 145 HG2 0.02 0.09 -0.13 -0.04 1.46 1.41 1rw2A2 LYS 145 HG3 0.02 -0.08 -0.10 -0.04 1.46 1.26 1rw2A2 LYS 145 HD2 0.03 0.00 -0.03 -0.04 1.69 1.65 1rw2A2 LYS 145 HD3 0.02 0.04 -0.08 -0.04 1.68 1.63 1rw2A2 LYS 145 HE2 0.01 -0.03 -0.06 -0.04 2.99 2.87 1rw2A2 LYS 145 HE3 0.01 0.00 -0.06 -0.04 2.99 2.91 1rw2A2 PHE 146 H 0.19 0.48 0.08 -0.55 8.34 8.54 1rw2A2 PHE 146 HA 0.04 0.04 0.39 -0.75 4.62 4.34 1rw2A2 PHE 146 HB2 0.04 0.02 0.09 -0.04 3.15 3.26 1rw2A2 PHE 146 HB3 0.05 -0.02 0.04 -0.04 3.06 3.09 1rw2A2 PHE 146 HD2 0.09 -0.02 -0.01 -0.04 7.28 7.31 1rw2A2 PHE 146 HE2 0.09 -0.03 -0.01 -0.04 7.38 7.40 1rw2A2 PHE 146 HZ 0.06 -0.01 -0.01 -0.04 7.32 7.32 1rw2A2 LEU 147 H 0.07 0.51 -0.12 -0.55 8.37 8.28 1rw2A2 LEU 147 HA -0.12 0.01 0.31 -0.75 4.35 3.80 1rw2A2 LEU 147 HB2 -0.13 0.15 0.02 -0.04 1.64 1.63 1rw2A2 LEU 147 HB3 -0.30 -0.06 0.08 -0.04 1.64 1.32 1rw2A2 LEU 147 HG -0.21 -0.09 -0.09 -0.04 1.64 1.21 1rw2A2 LEU 147 HD13 -0.20 0.03 -0.16 -0.04 0.93 0.56 1rw2A2 LEU 147 HD23 -1.24 -0.02 -0.11 -0.04 0.89 -0.52 1rw2A2 ALA 148 H 0.03 0.16 -1.03 -0.55 8.40 7.02 1rw2A2 ALA 148 HA -0.01 0.06 0.44 -0.75 4.34 4.07 1rw2A2 ALA 148 HB3 0.02 0.06 0.11 -0.04 1.41 1.56 1rw2A2 PRO 149 HA 0.02 0.18 0.56 -0.51 4.44 4.69 1rw2A2 PRO 149 HB2 0.01 0.00 0.01 -0.04 2.28 2.26 1rw2A2 PRO 149 HB3 0.02 0.04 0.10 -0.04 2.02 2.15 1rw2A2 PRO 149 HG2 0.00 0.00 0.06 -0.04 2.03 2.06 1rw2A2 PRO 149 HG3 0.00 0.11 0.09 -0.04 2.03 2.19 1rw2A2 PRO 149 HD2 0.00 0.01 0.20 -0.04 3.68 3.86 1rw2A2 PRO 149 HD3 -0.01 0.20 0.28 -0.04 3.65 4.08 1rw2A2 LYS 150 H 0.01 0.17 -0.15 -0.55 8.42 7.90 1rw2A2 LYS 150 HA 0.01 0.18 0.60 -0.75 4.32 4.36 1rw2A2 LYS 150 HB2 0.01 0.02 0.13 -0.04 1.87 2.00 1rw2A2 LYS 150 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1rw2A2 LYS 150 HG2 0.01 -0.04 0.00 -0.04 1.46 1.40 1rw2A2 LYS 150 HG3 0.02 0.05 -0.21 -0.04 1.46 1.27 1rw2A2 LYS 150 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 1rw2A2 LYS 150 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1rw2A2 LYS 150 HE2 0.01 0.04 -0.01 -0.04 2.99 2.98 1rw2A2 LYS 150 HE3 0.01 0.01 -0.05 -0.04 2.99 2.92 1rw2A2 ASP 151 H 0.03 0.19 -0.76 -0.55 8.40 7.32 1rw2A2 ASP 151 HA 0.04 0.04 0.32 -0.75 4.63 4.28 1rw2A2 ASP 151 HB2 0.07 0.18 0.04 -0.04 2.71 2.97 1rw2A2 ASP 151 HB3 0.06 0.02 -0.03 -0.04 2.70 2.70 1rw2A2 LYS 152 H 0.02 0.15 -0.56 -0.55 8.42 7.48 1rw2A2 LYS 152 HA 0.02 0.13 0.33 -0.75 4.32 4.05 1rw2A2 LYS 152 HB2 0.01 0.04 0.03 -0.04 1.87 1.91 1rw2A2 LYS 152 HB3 0.01 -0.02 0.03 -0.04 1.79 1.78 1rw2A2 LYS 152 HG2 0.02 0.04 -0.04 -0.04 1.46 1.45 1rw2A2 LYS 152 HG3 0.01 -0.01 0.00 -0.04 1.46 1.43 1rw2A2 LYS 152 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.61 1rw2A2 LYS 152 HD3 0.03 0.02 -0.24 -0.04 1.68 1.45 1rw2A2 LYS 152 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 1rw2A2 LYS 152 HE3 0.02 0.04 -0.05 -0.04 2.99 2.95