============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 7 0.840 21.326 -51.091 37.043 -99.200 -91.000 TYR 8 0.840 22.750 -46.019 31.223 -99.200 -91.000 TYR 11 0.840 30.669 -49.503 27.621 -99.200 -91.000 HIS 13 0.900 33.016 -50.849 34.308 -99.200 -91.000 PHE 47 1.000 23.423 -51.178 25.156 -99.200 -91.000 TYR 68 0.840 10.259 -49.803 44.877 -99.200 -91.000 PHE 73 1.000 17.307 -41.993 42.937 -99.200 -91.000 PHE 79 1.000 32.160 -35.299 28.707 -99.200 -91.000 PHE 89 1.000 13.157 -43.495 35.703 -99.200 -91.000 TRP 97 1.040 8.206 -31.157 42.465 -99.200 -91.000 TRP6 97 1.020 6.624 -29.497 41.887 -99.200 -91.000 TYR 103 0.840 8.222 -33.195 51.592 -99.200 -91.000 PHE 110 1.000 24.750 -47.468 43.018 -99.200 -91.000 TRP 127 1.040 23.476 -36.377 47.561 -99.200 -91.000 TRP6 127 1.020 25.191 -35.625 48.992 -99.200 -91.000 HIS 132 0.900 15.112 -28.665 42.911 -99.200 -91.000 HIS 133 0.900 10.851 -35.699 42.606 -99.200 -91.000 TYR 142 0.840 35.463 -39.814 55.304 -99.200 -91.000 PHE 148 1.000 38.911 -43.552 57.731 -99.200 -91.000 TYR 159 0.840 30.974 -35.909 49.036 -99.200 -91.000 TYR 183 0.840 28.064 -48.279 56.020 -99.200 -91.000 TYR 187 0.840 23.487 -44.975 57.301 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2r96A1 ALA 1 HA -0.00 0.08 0.26 -0.75 4.34 3.93 2r96A1 ALA 1 HB3 -0.00 0.11 0.06 -0.04 1.41 1.53 2r96A1 LYS 2 H 0.02 0.15 0.13 -0.55 8.42 8.17 2r96A1 LYS 2 HA 0.07 0.30 1.14 -0.75 4.32 5.08 2r96A1 LYS 2 HB2 -0.01 -0.10 0.32 -0.04 1.87 2.03 2r96A1 LYS 2 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 2r96A1 LYS 2 HG2 -0.02 -0.02 -0.08 -0.04 1.46 1.29 2r96A1 LYS 2 HG3 -0.05 0.03 0.07 -0.04 1.46 1.47 2r96A1 LYS 2 HD2 -0.29 0.21 0.08 -0.04 1.69 1.66 2r96A1 LYS 2 HD3 -0.11 -0.09 -0.00 -0.04 1.68 1.44 2r96A1 LYS 2 HE2 -0.06 -0.03 0.00 -0.04 2.99 2.86 2r96A1 LYS 2 HE3 -0.11 0.07 0.04 -0.04 2.99 2.95 2r96A1 VAL 3 H 0.09 0.83 0.34 -0.55 8.24 8.95 2r96A1 VAL 3 HA 0.05 0.22 0.99 -0.75 4.13 4.63 2r96A1 VAL 3 HB 0.00 -0.05 0.07 -0.04 2.12 2.11 2r96A1 VAL 3 HG13 -0.04 -0.03 -0.27 -0.04 0.97 0.59 2r96A1 VAL 3 HG23 -0.00 0.03 -0.19 -0.04 0.95 0.75 2r96A1 LEU 4 H -0.15 0.77 0.38 -0.55 8.37 8.82 2r96A1 LEU 4 HA -0.35 0.25 1.05 -0.75 4.35 4.55 2r96A1 LEU 4 HB2 -2.04 0.02 -0.03 -0.04 1.64 -0.45 2r96A1 LEU 4 HB3 -0.58 0.04 0.18 -0.04 1.64 1.24 2r96A1 LEU 4 HG -0.39 -0.09 -0.45 -0.04 1.64 0.67 2r96A1 LEU 4 HD13 -0.39 0.05 -0.15 -0.04 0.93 0.40 2r96A1 LEU 4 HD23 -0.42 -0.01 -0.16 -0.04 0.89 0.26 2r96A1 VAL 5 H -0.12 0.75 0.34 -0.55 8.24 8.67 2r96A1 VAL 5 HA -0.04 0.23 0.97 -0.75 4.13 4.54 2r96A1 VAL 5 HB 0.00 -0.06 0.16 -0.04 2.12 2.18 2r96A1 VAL 5 HG13 0.14 -0.01 -0.13 -0.04 0.97 0.93 2r96A1 VAL 5 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.73 2r96A1 LEU 6 H -0.13 0.69 0.21 -0.55 8.37 8.59 2r96A1 LEU 6 HA -0.11 0.37 0.90 -0.75 4.35 4.75 2r96A1 LEU 6 HB2 -0.31 0.01 -0.16 -0.04 1.64 1.14 2r96A1 LEU 6 HB3 -0.44 0.00 0.04 -0.04 1.64 1.19 2r96A1 LEU 6 HG -0.27 -0.07 -0.32 -0.04 1.64 0.94 2r96A1 LEU 6 HD13 -0.40 0.04 -0.26 -0.04 0.93 0.27 2r96A1 LEU 6 HD23 -0.21 -0.00 -0.15 -0.04 0.89 0.48 2r96A1 TYR 7 H -0.23 0.53 0.39 -0.55 8.29 8.44 2r96A1 TYR 7 HA -0.09 0.25 1.19 -0.75 4.56 5.16 2r96A1 TYR 7 HB2 -0.05 -0.05 -0.08 -0.04 3.06 2.84 2r96A1 TYR 7 HB3 0.07 0.03 -0.28 -0.04 2.98 2.75 2r96A1 TYR 7 HD2 -0.04 0.06 -0.46 -0.04 7.15 6.67 2r96A1 TYR 7 HE2 -0.06 -0.02 -0.25 -0.04 6.85 6.47 2r96A1 TYR 8 H 0.11 0.62 0.35 -0.55 8.29 8.83 2r96A1 TYR 8 HA -0.23 0.22 0.73 -0.75 4.56 4.52 2r96A1 TYR 8 HB2 -0.11 0.07 0.05 -0.04 3.06 3.03 2r96A1 TYR 8 HB3 -0.04 -0.05 0.20 -0.04 2.98 3.04 2r96A1 TYR 8 HD2 -0.07 0.07 -0.05 -0.04 7.15 7.06 2r96A1 TYR 8 HE2 -0.03 0.02 -0.05 -0.04 6.85 6.75 2r96A1 SER 9 H -0.65 0.42 0.08 -0.55 8.46 7.77 2r96A1 SER 9 HA -0.30 0.04 0.59 -0.75 4.49 4.08 2r96A1 SER 9 HB2 0.11 0.07 -0.25 -0.04 3.95 3.84 2r96A1 SER 9 HB3 0.10 0.20 -0.06 -0.04 3.93 4.13 2r96A1 MET 10 H -0.24 0.02 0.16 -0.55 8.47 7.87 2r96A1 MET 10 HA -0.13 0.26 0.88 -0.75 4.52 4.77 2r96A1 MET 10 HB2 0.01 -0.02 0.07 -0.04 2.15 2.16 2r96A1 MET 10 HB3 -0.22 -0.10 0.15 -0.04 2.03 1.83 2r96A1 MET 10 HG2 -0.94 0.03 -0.06 -0.04 2.63 1.62 2r96A1 MET 10 HG3 -1.25 0.13 -0.21 -0.04 2.56 1.19 2r96A1 MET 10 HE3 -0.38 0.08 -0.02 -0.04 2.10 1.74 2r96A1 TYR 11 H -0.00 -0.12 0.14 -0.55 8.29 7.76 2r96A1 TYR 11 HA -0.04 0.34 0.82 -0.75 4.56 4.92 2r96A1 TYR 11 HB2 0.17 -0.13 0.08 -0.04 3.06 3.13 2r96A1 TYR 11 HB3 0.02 0.14 0.14 -0.04 2.98 3.24 2r96A1 TYR 11 HD2 -0.02 -0.07 -0.11 -0.04 7.15 6.91 2r96A1 TYR 11 HE2 -0.06 0.19 0.02 -0.04 6.85 6.96 2r96A1 GLY 12 H 0.00 -0.10 -0.13 -0.55 8.43 7.66 2r96A1 GLY 12 HA2 -0.03 0.00 0.19 -0.51 4.01 3.66 2r96A1 GLY 12 HA3 -0.07 0.35 0.42 -0.51 4.01 4.20 2r96A1 HIS 13 H 0.09 0.09 -0.23 -0.55 8.41 7.82 2r96A1 HIS 13 HA 0.01 0.21 0.45 -0.75 4.63 4.54 2r96A1 HIS 13 HB2 0.04 -0.15 0.07 -0.04 3.26 3.18 2r96A1 HIS 13 HB3 0.03 0.00 -0.07 -0.04 3.20 3.11 2r96A1 HIS 13 HD2 0.01 -0.07 -0.08 -0.04 6.97 6.78 2r96A1 HIS 13 HE1 -0.01 0.08 0.13 -0.04 7.75 7.90 2r96A1 ILE 14 H 0.12 0.05 -0.07 -0.55 8.25 7.80 2r96A1 ILE 14 HA 0.16 0.10 0.27 -0.75 4.18 3.96 2r96A1 ILE 14 HB 0.06 -0.05 0.04 -0.04 1.89 1.91 2r96A1 ILE 14 HG12 0.08 -0.13 -0.13 -0.04 1.49 1.26 2r96A1 ILE 14 HG13 0.03 0.06 -0.24 -0.04 1.21 1.01 2r96A1 ILE 14 HG23 0.08 0.05 -0.34 -0.04 0.93 0.68 2r96A1 ILE 14 HD13 0.00 -0.01 -0.34 -0.04 0.88 0.50 2r96A1 GLU 15 H -0.05 -0.11 -0.57 -0.55 8.60 7.32 2r96A1 GLU 15 HA -0.73 0.07 0.23 -0.75 4.29 3.11 2r96A1 GLU 15 HB2 -0.05 -0.10 -0.04 -0.04 2.09 1.87 2r96A1 GLU 15 HB3 -0.09 0.21 0.06 -0.04 1.99 2.13 2r96A1 GLU 15 HG2 -0.15 0.02 -0.18 -0.04 2.34 1.99 2r96A1 GLU 15 HG3 -0.10 -0.01 -0.06 -0.04 2.34 2.13 2r96A1 THR 16 H -0.07 0.66 -0.10 -0.55 8.28 8.21 2r96A1 THR 16 HA -0.08 0.04 0.38 -0.75 4.39 3.97 2r96A1 THR 16 HB -0.02 0.05 0.13 -0.04 4.32 4.44 2r96A1 THR 16 HG23 -0.04 -0.01 -0.03 -0.04 1.22 1.10 2r96A1 MET 17 H -0.01 0.44 -0.29 -0.55 8.47 8.06 2r96A1 MET 17 HA -0.08 -0.01 0.33 -0.75 4.52 4.00 2r96A1 MET 17 HB2 0.23 0.11 0.05 -0.04 2.15 2.50 2r96A1 MET 17 HB3 -0.02 -0.03 -0.13 -0.04 2.03 1.80 2r96A1 MET 17 HG2 0.05 0.05 -0.07 -0.04 2.63 2.62 2r96A1 MET 17 HG3 0.14 -0.08 -0.21 -0.04 2.56 2.37 2r96A1 MET 17 HE3 -0.00 -0.02 -0.22 -0.04 2.10 1.82 2r96A1 ALA 18 H -0.09 0.64 -0.19 -0.55 8.40 8.21 2r96A1 ALA 18 HA -0.20 0.01 0.30 -0.75 4.34 3.70 2r96A1 ALA 18 HB3 -0.22 0.03 -0.02 -0.04 1.41 1.16 2r96A1 ARG 19 H -0.15 0.48 -0.22 -0.55 8.46 8.01 2r96A1 ARG 19 HA -0.08 0.03 0.34 -0.75 4.34 3.88 2r96A1 ARG 19 HB2 -0.08 0.15 0.11 -0.04 1.90 2.05 2r96A1 ARG 19 HB3 -0.06 -0.02 -0.01 -0.04 1.80 1.67 2r96A1 ARG 19 HG2 -0.12 0.17 0.02 -0.04 1.67 1.70 2r96A1 ARG 19 HG3 -0.06 -0.03 -0.02 -0.04 1.67 1.51 2r96A1 ARG 19 HD2 -0.04 0.02 -0.01 -0.04 3.22 3.14 2r96A1 ARG 19 HD3 -0.07 -0.03 -0.08 -0.04 3.22 3.01 2r96A1 ALA 20 H -0.11 0.42 -0.24 -0.55 8.40 7.92 2r96A1 ALA 20 HA -0.07 0.03 0.41 -0.75 4.34 3.95 2r96A1 ALA 20 HB3 -0.09 0.03 0.08 -0.04 1.41 1.38 2r96A1 VAL 21 H -0.25 0.66 -0.11 -0.55 8.24 8.00 2r96A1 VAL 21 HA -0.16 0.06 0.34 -0.75 4.13 3.61 2r96A1 VAL 21 HB -0.33 0.12 0.09 -0.04 2.12 1.96 2r96A1 VAL 21 HG13 -0.14 -0.01 -0.16 -0.04 0.97 0.62 2r96A1 VAL 21 HG23 -0.74 0.04 -0.04 -0.04 0.95 0.16 2r96A1 ALA 22 H -0.11 0.62 -0.23 -0.55 8.40 8.14 2r96A1 ALA 22 HA -0.06 0.04 0.30 -0.75 4.34 3.87 2r96A1 ALA 22 HB3 -0.05 0.01 -0.00 -0.04 1.41 1.34 2r96A1 GLU 23 H -0.06 0.62 -0.13 -0.55 8.60 8.48 2r96A1 GLU 23 HA -0.03 0.01 0.40 -0.75 4.29 3.92 2r96A1 GLU 23 HB2 -0.05 0.16 0.21 -0.04 2.09 2.37 2r96A1 GLU 23 HB3 -0.04 0.03 0.08 -0.04 1.99 2.02 2r96A1 GLU 23 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 2r96A1 GLU 23 HG3 -0.03 -0.02 0.02 -0.04 2.34 2.27 2r96A1 GLY 24 H -0.06 0.50 -0.16 -0.55 8.43 8.16 2r96A1 GLY 24 HA2 -0.03 -0.02 0.41 -0.51 4.01 3.86 2r96A1 GLY 24 HA3 -0.05 0.20 0.40 -0.51 4.01 4.04 2r96A1 ALA 25 H -0.06 0.52 -0.16 -0.55 8.40 8.15 2r96A1 ALA 25 HA -0.05 0.14 0.11 -0.75 4.34 3.79 2r96A1 ALA 25 HB3 -0.04 -0.00 0.03 -0.04 1.41 1.36 2r96A1 SER 26 H -0.03 0.37 -0.51 -0.55 8.46 7.74 2r96A1 SER 26 HA -0.01 0.15 0.40 -0.75 4.49 4.27 2r96A1 SER 26 HB2 -0.02 0.11 0.13 -0.04 3.95 4.12 2r96A1 SER 26 HB3 -0.01 -0.09 0.05 -0.04 3.93 3.84 2r96A1 LYS 27 H -0.02 0.40 -0.38 -0.55 8.42 7.87 2r96A1 LYS 27 HA -0.01 0.00 0.48 -0.75 4.32 4.04 2r96A1 LYS 27 HB2 -0.01 0.12 0.05 -0.04 1.87 1.98 2r96A1 LYS 27 HB3 -0.00 -0.11 0.09 -0.04 1.79 1.73 2r96A1 LYS 27 HG2 -0.02 0.22 0.12 -0.04 1.46 1.75 2r96A1 LYS 27 HG3 -0.01 -0.11 0.04 -0.04 1.46 1.33 2r96A1 LYS 27 HD2 -0.00 -0.09 0.01 -0.04 1.69 1.57 2r96A1 LYS 27 HD3 -0.01 0.02 0.01 -0.04 1.68 1.66 2r96A1 LYS 27 HE2 -0.01 0.03 -0.05 -0.04 2.99 2.92 2r96A1 LYS 27 HE3 -0.01 0.04 -0.08 -0.04 2.99 2.89 2r96A1 VAL 28 H -0.02 0.39 -0.42 -0.55 8.24 7.65 2r96A1 VAL 28 HA -0.01 -0.01 0.64 -0.75 4.13 4.00 2r96A1 VAL 28 HB -0.02 0.20 0.09 -0.04 2.12 2.35 2r96A1 VAL 28 HG13 -0.01 -0.00 -0.30 -0.04 0.97 0.61 2r96A1 VAL 28 HG23 -0.02 -0.04 -0.02 -0.04 0.95 0.82 2r96A1 ASP 29 H -0.00 0.09 0.16 -0.55 8.40 8.10 2r96A1 ASP 29 HA -0.00 0.07 0.55 -0.75 4.63 4.50 2r96A1 ASP 29 HB2 -0.00 -0.01 0.14 -0.04 2.71 2.79 2r96A1 ASP 29 HB3 -0.00 -0.02 0.04 -0.04 2.70 2.68 2r96A1 GLY 30 H -0.00 0.13 0.16 -0.55 8.43 8.17 2r96A1 GLY 30 HA2 -0.00 -0.06 0.31 -0.51 4.01 3.74 2r96A1 GLY 30 HA3 -0.00 0.13 0.59 -0.51 4.01 4.22 2r96A1 ALA 31 H -0.00 0.28 -0.27 -0.55 8.40 7.86 2r96A1 ALA 31 HA 0.00 0.34 0.89 -0.75 4.34 4.82 2r96A1 ALA 31 HB3 -0.01 0.02 -0.02 -0.04 1.41 1.36 2r96A1 GLU 32 H 0.01 0.77 0.27 -0.55 8.60 9.11 2r96A1 GLU 32 HA 0.01 0.02 0.78 -0.75 4.29 4.35 2r96A1 GLU 32 HB2 0.01 -0.02 0.05 -0.04 2.09 2.09 2r96A1 GLU 32 HB3 0.02 0.01 0.17 -0.04 1.99 2.15 2r96A1 GLU 32 HG2 0.05 -0.01 -0.24 -0.04 2.34 2.11 2r96A1 GLU 32 HG3 0.02 -0.03 0.01 -0.04 2.34 2.30 2r96A1 VAL 33 H 0.02 0.18 0.13 -0.55 8.24 8.02 2r96A1 VAL 33 HA 0.04 0.37 1.19 -0.75 4.13 4.97 2r96A1 VAL 33 HB -0.01 0.02 -0.03 -0.04 2.12 2.07 2r96A1 VAL 33 HG13 -0.01 0.00 -0.28 -0.04 0.97 0.65 2r96A1 VAL 33 HG23 -0.02 -0.03 -0.15 -0.04 0.95 0.71 2r96A1 VAL 34 H 0.02 0.70 0.35 -0.55 8.24 8.75 2r96A1 VAL 34 HA 0.02 0.11 0.79 -0.75 4.13 4.29 2r96A1 VAL 34 HB 0.06 0.02 0.06 -0.04 2.12 2.23 2r96A1 VAL 34 HG13 0.24 0.02 -0.23 -0.04 0.97 0.95 2r96A1 VAL 34 HG23 0.04 -0.01 -0.21 -0.04 0.95 0.72 2r96A1 VAL 35 H 0.01 0.19 0.15 -0.55 8.24 8.04 2r96A1 VAL 35 HA 0.00 0.28 1.00 -0.75 4.13 4.66 2r96A1 VAL 35 HB 0.03 -0.03 0.13 -0.04 2.12 2.20 2r96A1 VAL 35 HG13 0.11 -0.02 -0.18 -0.04 0.97 0.85 2r96A1 VAL 35 HG23 -0.01 0.00 -0.14 -0.04 0.95 0.76 2r96A1 LYS 36 H -0.01 0.70 0.35 -0.55 8.42 8.90 2r96A1 LYS 36 HA -0.01 0.18 0.81 -0.75 4.32 4.54 2r96A1 LYS 36 HB2 -0.11 -0.07 -0.08 -0.04 1.87 1.57 2r96A1 LYS 36 HB3 -0.09 0.08 -0.04 -0.04 1.79 1.71 2r96A1 LYS 36 HG2 -0.00 0.13 -0.10 -0.04 1.46 1.44 2r96A1 LYS 36 HG3 -0.03 -0.08 -0.49 -0.04 1.46 0.81 2r96A1 LYS 36 HD2 0.03 -0.04 -0.18 -0.04 1.69 1.46 2r96A1 LYS 36 HD3 0.01 0.02 -0.33 -0.04 1.68 1.33 2r96A1 LYS 36 HE2 0.03 -0.00 -0.11 -0.04 2.99 2.87 2r96A1 LYS 36 HE3 0.06 -0.01 -0.14 -0.04 2.99 2.86 2r96A1 ARG 37 H -0.16 0.60 0.16 -0.55 8.46 8.51 2r96A1 ARG 37 HA -0.80 0.19 1.01 -0.75 4.34 3.98 2r96A1 ARG 37 HB2 -0.48 0.03 0.11 -0.04 1.90 1.52 2r96A1 ARG 37 HB3 -0.77 -0.13 -0.03 -0.04 1.80 0.83 2r96A1 ARG 37 HG2 -0.13 0.14 -0.29 -0.04 1.67 1.34 2r96A1 ARG 37 HG3 -0.16 -0.02 -0.24 -0.04 1.67 1.21 2r96A1 ARG 37 HD2 -0.06 -0.18 -0.08 -0.04 3.22 2.86 2r96A1 ARG 37 HD3 -0.04 0.41 -0.15 -0.04 3.22 3.40 2r96A1 VAL 38 H -0.36 0.35 0.24 -0.55 8.24 7.92 2r96A1 VAL 38 HA -0.37 0.17 0.72 -0.75 4.13 3.89 2r96A1 VAL 38 HB -0.22 0.12 0.03 -0.04 2.12 2.01 2r96A1 VAL 38 HG13 -0.92 0.00 -0.13 -0.04 0.97 -0.12 2r96A1 VAL 38 HG23 -0.08 -0.00 -0.17 -0.04 0.95 0.65 2r96A1 PRO 39 HA -0.05 0.00 0.49 -0.51 4.44 4.38 2r96A1 PRO 39 HB2 0.01 0.02 -0.05 -0.04 2.28 2.23 2r96A1 PRO 39 HB3 -0.00 0.04 0.08 -0.04 2.02 2.10 2r96A1 PRO 39 HG2 0.13 0.02 0.07 -0.04 2.03 2.21 2r96A1 PRO 39 HG3 0.07 0.09 0.08 -0.04 2.03 2.23 2r96A1 PRO 39 HD2 0.18 0.05 0.17 -0.04 3.68 4.04 2r96A1 PRO 39 HD3 0.05 0.27 0.23 -0.04 3.65 4.16 2r96A1 GLU 40 H -0.08 0.11 0.18 -0.55 8.60 8.27 2r96A1 GLU 40 HA -0.01 -0.02 0.63 -0.75 4.29 4.13 2r96A1 GLU 40 HB2 -0.21 0.05 0.14 -0.04 2.09 2.03 2r96A1 GLU 40 HB3 -0.20 0.03 0.07 -0.04 1.99 1.86 2r96A1 GLU 40 HG2 -0.59 0.05 0.00 -0.04 2.34 1.76 2r96A1 GLU 40 HG3 -0.12 0.15 -0.14 -0.04 2.34 2.19 2r96A1 THR 41 H -0.06 -0.05 0.16 -0.55 8.28 7.77 2r96A1 THR 41 HA -0.04 0.27 0.76 -0.75 4.39 4.63 2r96A1 THR 41 HB -0.11 -0.13 0.06 -0.04 4.32 4.10 2r96A1 THR 41 HG23 -0.04 0.00 -0.18 -0.04 1.22 0.96 2r96A1 MET 42 H 0.01 -0.08 0.08 -0.55 8.47 7.93 2r96A1 MET 42 HA 0.02 0.19 0.66 -0.75 4.52 4.63 2r96A1 MET 42 HB2 0.07 0.05 0.04 -0.04 2.15 2.27 2r96A1 MET 42 HB3 0.06 -0.05 0.06 -0.04 2.03 2.06 2r96A1 MET 42 HG2 0.19 -0.10 0.06 -0.04 2.63 2.74 2r96A1 MET 42 HG3 0.22 0.02 -0.14 -0.04 2.56 2.61 2r96A1 MET 42 HE3 0.08 0.03 -0.25 -0.04 2.10 1.92 2r96A1 PRO 43 HA 0.00 0.17 0.39 -0.51 4.44 4.50 2r96A1 PRO 43 HB2 0.03 -0.15 0.01 -0.04 2.28 2.13 2r96A1 PRO 43 HB3 0.01 0.11 0.13 -0.04 2.02 2.24 2r96A1 PRO 43 HG2 0.03 -0.06 0.11 -0.04 2.03 2.07 2r96A1 PRO 43 HG3 0.02 0.10 0.10 -0.04 2.03 2.22 2r96A1 PRO 43 HD2 0.03 0.04 0.27 -0.04 3.68 3.98 2r96A1 PRO 43 HD3 0.01 0.27 0.22 -0.04 3.65 4.10 2r96A1 PRO 44 HA 0.05 0.09 0.32 -0.51 4.44 4.39 2r96A1 PRO 44 HB2 0.03 0.02 0.03 -0.04 2.28 2.32 2r96A1 PRO 44 HB3 0.01 0.06 0.09 -0.04 2.02 2.13 2r96A1 PRO 44 HG2 -0.01 0.07 0.08 -0.04 2.03 2.13 2r96A1 PRO 44 HG3 -0.04 0.09 0.08 -0.04 2.03 2.13 2r96A1 PRO 44 HD2 0.01 0.08 0.18 -0.04 3.68 3.91 2r96A1 PRO 44 HD3 -0.01 0.19 0.20 -0.04 3.65 3.98 2r96A1 GLN 45 H 0.04 0.11 -0.25 -0.55 8.47 7.83 2r96A1 GLN 45 HA 0.05 0.09 0.47 -0.75 4.36 4.22 2r96A1 LEU 46 H 0.06 0.18 -0.15 -0.55 8.37 7.92 2r96A1 LEU 46 HA 0.05 0.07 0.33 -0.75 4.35 4.04 2r96A1 LEU 46 HB2 0.07 0.05 0.06 -0.04 1.64 1.78 2r96A1 LEU 46 HB3 0.06 0.02 -0.09 -0.04 1.64 1.59 2r96A1 LEU 46 HG 0.03 0.01 -0.00 -0.04 1.64 1.64 2r96A1 LEU 46 HD13 0.03 -0.01 0.02 -0.04 0.93 0.93 2r96A1 LEU 46 HD23 0.03 0.00 -0.01 -0.04 0.89 0.88 2r96A1 PHE 47 H 0.20 0.37 -0.27 -0.55 8.34 8.09 2r96A1 PHE 47 HA -0.00 0.03 0.39 -0.75 4.62 4.28 2r96A1 PHE 47 HB2 0.00 0.03 -0.04 -0.04 3.15 3.10 2r96A1 PHE 47 HB3 0.00 0.06 0.06 -0.04 3.06 3.14 2r96A1 PHE 47 HD2 -0.01 -0.05 -0.11 -0.04 7.28 7.07 2r96A1 PHE 47 HE2 -0.05 -0.11 -0.16 -0.04 7.38 7.02 2r96A1 PHE 47 HZ -0.08 0.12 -0.06 -0.04 7.32 7.26 2r96A1 GLU 48 H 0.19 0.58 -0.08 -0.55 8.60 8.75 2r96A1 GLU 48 HA 0.03 -0.03 0.42 -0.75 4.29 3.95 2r96A1 LYS 49 H 0.04 0.55 -0.13 -0.55 8.42 8.32 2r96A1 LYS 49 HA 0.01 -0.01 0.28 -0.75 4.32 3.84 2r96A1 ALA 50 H -0.05 0.33 -0.64 -0.55 8.40 7.49 2r96A1 ALA 50 HA 0.01 0.13 0.98 -0.75 4.34 4.71 2r96A1 ALA 50 HB3 0.01 -0.04 0.08 -0.04 1.41 1.42 2r96A1 GLY 51 H -0.09 0.29 -0.00 -0.55 8.43 8.08 2r96A1 GLY 51 HA2 -0.30 0.06 -0.07 -0.51 4.01 3.18 2r96A1 GLY 51 HA3 -0.38 -0.06 0.53 -0.51 4.01 3.58 2r96A1 GLY 52 H 0.00 0.01 0.10 -0.55 8.43 7.99 2r96A1 GLY 52 HA2 -0.16 0.07 0.34 -0.51 4.01 3.75 2r96A1 GLY 52 HA3 -0.03 -0.11 0.41 -0.51 4.01 3.77 2r96A1 LYS 53 H -0.05 0.41 0.18 -0.55 8.42 8.40 2r96A1 LYS 53 HA 0.02 -0.08 0.44 -0.75 4.32 3.95 2r96A1 LYS 53 HB2 0.02 0.04 -0.03 -0.04 1.87 1.86 2r96A1 LYS 53 HB3 0.02 -0.07 -0.16 -0.04 1.79 1.54 2r96A1 LYS 53 HG2 0.04 0.26 -0.27 -0.04 1.46 1.45 2r96A1 LYS 53 HG3 0.02 -0.03 0.01 -0.04 1.46 1.42 2r96A1 LYS 53 HD2 -0.02 0.11 -0.13 -0.04 1.69 1.61 2r96A1 LYS 53 HD3 -0.00 -0.18 -0.25 -0.04 1.68 1.21 2r96A1 LYS 53 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 2r96A1 LYS 53 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.85 2r96A1 THR 54 H 0.10 0.09 0.12 -0.55 8.28 8.05 2r96A1 THR 54 HA 0.13 0.10 0.51 -0.75 4.39 4.37 2r96A1 THR 54 HB 0.05 0.08 0.00 -0.04 4.32 4.41 2r96A1 THR 54 HG23 0.12 0.00 0.01 -0.04 1.22 1.31 2r96A1 GLN 55 H 0.03 0.22 0.18 -0.55 8.47 8.35 2r96A1 GLN 55 HA 0.05 0.10 0.74 -0.75 4.36 4.50 2r96A1 GLN 55 HB2 0.01 0.12 -0.02 -0.04 2.15 2.22 2r96A1 GLN 55 HB3 0.10 -0.10 -0.02 -0.04 2.02 1.96 2r96A1 GLN 55 HG2 0.06 0.06 -0.03 -0.04 2.40 2.45 2r96A1 GLN 55 HG3 -0.01 0.02 0.02 -0.04 2.39 2.38 2r96A1 GLN 55 HE21 0.07 -0.19 -0.15 -0.04 6.97 6.66 2r96A1 GLN 55 HE22 0.07 0.10 -0.27 -0.04 7.69 7.55 2r96A1 THR 56 H 0.04 0.11 0.13 -0.55 8.28 8.01 2r96A1 THR 56 HA 0.02 0.12 0.50 -0.75 4.39 4.27 2r96A1 THR 56 HB 0.02 -0.06 0.13 -0.04 4.32 4.37 2r96A1 THR 56 HG23 0.02 0.01 -0.13 -0.04 1.22 1.08 2r96A1 ALA 57 H 0.07 -0.10 -0.15 -0.55 8.40 7.67 2r96A1 ALA 57 HA 0.04 0.12 0.16 -0.75 4.34 3.91 2r96A1 ALA 57 HB3 0.13 -0.00 -0.06 -0.04 1.41 1.44 2r96A1 PRO 58 HA -0.01 0.06 0.63 -0.51 4.44 4.60 2r96A1 PRO 58 HB2 0.00 0.01 -0.03 -0.04 2.28 2.23 2r96A1 PRO 58 HB3 0.01 0.02 0.11 -0.04 2.02 2.12 2r96A1 PRO 58 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 2r96A1 PRO 58 HG3 0.01 0.04 0.11 -0.04 2.03 2.16 2r96A1 PRO 58 HD2 0.02 0.30 0.33 -0.04 3.68 4.28 2r96A1 PRO 58 HD3 0.02 0.09 0.19 -0.04 3.65 3.90 2r96A1 VAL 59 H -0.02 0.09 0.16 -0.55 8.24 7.92 2r96A1 VAL 59 HA -0.09 0.30 0.89 -0.75 4.13 4.48 2r96A1 VAL 59 HB -0.07 0.02 -0.12 -0.04 2.12 1.91 2r96A1 VAL 59 HG13 -0.04 -0.00 0.05 -0.04 0.97 0.93 2r96A1 VAL 59 HG23 0.00 0.02 -0.14 -0.04 0.95 0.79 2r96A1 ALA 60 H -0.10 0.61 0.24 -0.55 8.40 8.60 2r96A1 ALA 60 HA 0.04 0.07 0.56 -0.75 4.34 4.26 2r96A1 ALA 60 HB3 -0.07 0.01 -0.10 -0.04 1.41 1.20 2r96A1 THR 61 H 0.12 0.12 0.14 -0.55 8.28 8.11 2r96A1 THR 61 HA 0.17 0.27 0.88 -0.75 4.39 4.95 2r96A1 THR 61 HB 0.05 -0.00 0.11 -0.04 4.32 4.44 2r96A1 THR 61 HG23 0.05 0.04 -0.01 -0.04 1.22 1.26 2r96A1 PRO 62 HA -0.17 0.11 0.41 -0.51 4.44 4.28 2r96A1 PRO 62 HB2 -0.12 -0.01 0.04 -0.04 2.28 2.15 2r96A1 PRO 62 HB3 -0.33 0.08 -0.07 -0.04 2.02 1.65 2r96A1 PRO 62 HG2 -0.23 0.06 0.11 -0.04 2.03 1.93 2r96A1 PRO 62 HG3 -0.82 0.12 0.08 -0.04 2.03 1.37 2r96A1 PRO 62 HD2 -0.03 0.06 0.23 -0.04 3.68 3.89 2r96A1 PRO 62 HD3 0.03 0.22 0.19 -0.04 3.65 4.06 2r96A1 GLN 63 H 0.02 0.09 -0.24 -0.55 8.47 7.80 2r96A1 GLN 63 HA 0.04 0.06 0.23 -0.75 4.36 3.94 2r96A1 GLN 63 HB2 0.04 -0.02 0.03 -0.04 2.15 2.15 2r96A1 GLN 63 HB3 0.03 0.07 -0.01 -0.04 2.02 2.07 2r96A1 GLN 63 HG2 0.02 0.04 0.01 -0.04 2.40 2.43 2r96A1 GLN 63 HG3 0.02 0.01 0.02 -0.04 2.39 2.39 2r96A1 GLN 63 HE21 -0.03 0.04 0.06 -0.04 6.97 7.01 2r96A1 GLN 63 HE22 -0.01 0.02 0.03 -0.04 7.69 7.69 2r96A1 GLU 64 H 0.10 0.09 -0.29 -0.55 8.60 7.95 2r96A1 GLU 64 HA 0.09 0.03 0.25 -0.75 4.29 3.91 2r96A1 GLU 64 HB2 0.17 0.22 0.04 -0.04 2.09 2.48 2r96A1 GLU 64 HB3 0.27 0.04 -0.16 -0.04 1.99 2.10 2r96A1 GLU 64 HG2 0.10 0.05 0.02 -0.04 2.34 2.47 2r96A1 GLU 64 HG3 0.09 -0.10 0.06 -0.04 2.34 2.35 2r96A1 LEU 65 H 0.15 0.40 -0.48 -0.55 8.37 7.89 2r96A1 LEU 65 HA 0.23 -0.00 0.18 -0.75 4.35 4.00 2r96A1 LEU 65 HB2 0.11 0.04 0.01 -0.04 1.64 1.76 2r96A1 LEU 65 HB3 0.12 0.01 -0.00 -0.04 1.64 1.73 2r96A1 LEU 65 HG 0.21 0.18 0.06 -0.04 1.64 2.05 2r96A1 LEU 65 HD13 0.28 -0.02 -0.07 -0.04 0.93 1.08 2r96A1 LEU 65 HD23 0.16 -0.04 -0.13 -0.04 0.89 0.84 2r96A1 ALA 66 H 0.10 0.39 -0.29 -0.55 8.40 8.05 2r96A1 ALA 66 HA 0.08 0.15 0.34 -0.75 4.34 4.15 2r96A1 ALA 66 HB3 0.05 -0.03 0.06 -0.04 1.41 1.45 2r96A1 ASP 67 H 0.05 0.56 -0.32 -0.55 8.40 8.15 2r96A1 ASP 67 HA -0.10 0.07 0.45 -0.75 4.63 4.29 2r96A1 ASP 67 HB2 -0.36 0.07 0.03 -0.04 2.71 2.41 2r96A1 ASP 67 HB3 -0.30 -0.07 0.11 -0.04 2.70 2.40 2r96A1 TYR 68 H 0.13 0.43 -0.34 -0.55 8.29 7.95 2r96A1 TYR 68 HA -0.00 0.10 0.92 -0.75 4.56 4.82 2r96A1 TYR 68 HB2 -0.01 0.07 -0.01 -0.04 3.06 3.07 2r96A1 TYR 68 HB3 -0.02 0.05 0.05 -0.04 2.98 3.02 2r96A1 TYR 68 HD2 -0.01 0.05 -0.32 -0.04 7.15 6.83 2r96A1 TYR 68 HE2 -0.00 -0.05 -0.22 -0.04 6.85 6.54 2r96A1 ASP 69 H 0.11 0.51 0.40 -0.55 8.40 8.86 2r96A1 ASP 69 HA 0.04 0.16 0.80 -0.75 4.63 4.88 2r96A1 ASP 69 HB2 0.03 0.08 0.13 -0.04 2.71 2.90 2r96A1 ASP 69 HB3 0.02 0.00 0.12 -0.04 2.70 2.80 2r96A1 ALA 70 H 0.09 0.35 0.29 -0.55 8.40 8.59 2r96A1 ALA 70 HA 0.03 0.30 0.89 -0.75 4.34 4.80 2r96A1 ALA 70 HB3 -0.00 -0.02 -0.06 -0.04 1.41 1.29 2r96A1 ILE 71 H 0.03 0.78 0.31 -0.55 8.25 8.82 2r96A1 ILE 71 HA -0.21 0.24 1.14 -0.75 4.18 4.59 2r96A1 ILE 71 HB -0.08 -0.00 0.11 -0.04 1.89 1.87 2r96A1 ILE 71 HG12 -0.17 -0.04 -0.08 -0.04 1.49 1.16 2r96A1 ILE 71 HG13 0.00 -0.02 -0.55 -0.04 1.21 0.60 2r96A1 ILE 71 HG23 -0.99 -0.04 -0.14 -0.04 0.93 -0.28 2r96A1 ILE 71 HD13 0.07 0.04 -0.08 -0.04 0.88 0.88 2r96A1 ILE 72 H -0.18 0.81 0.39 -0.55 8.25 8.72 2r96A1 ILE 72 HA 0.16 0.25 1.08 -0.75 4.18 4.92 2r96A1 ILE 72 HB 0.06 -0.06 0.13 -0.04 1.89 1.97 2r96A1 ILE 72 HG12 0.06 0.03 -0.19 -0.04 1.49 1.35 2r96A1 ILE 72 HG13 -0.01 0.02 -0.30 -0.04 1.21 0.88 2r96A1 ILE 72 HG23 0.29 -0.04 -0.28 -0.04 0.93 0.87 2r96A1 ILE 72 HD13 -0.02 -0.01 -0.18 -0.04 0.88 0.63 2r96A1 PHE 73 H 0.42 0.82 0.51 -0.55 8.34 9.54 2r96A1 PHE 73 HA 0.00 0.36 0.66 -0.75 4.62 4.89 2r96A1 PHE 73 HB2 0.03 -0.06 0.17 -0.04 3.15 3.25 2r96A1 PHE 73 HB3 -0.03 -0.05 -0.03 -0.04 3.06 2.90 2r96A1 PHE 73 HD2 0.05 0.05 -0.02 -0.04 7.28 7.32 2r96A1 PHE 73 HE2 0.06 0.04 -0.05 -0.04 7.38 7.40 2r96A1 PHE 73 HZ 0.02 0.05 -0.08 -0.04 7.32 7.27 2r96A1 GLY 74 H -0.12 0.55 0.43 -0.55 8.43 8.74 2r96A1 GLY 74 HA2 -1.06 0.48 1.16 -0.51 4.01 4.08 2r96A1 GLY 74 HA3 -1.44 -0.08 0.31 -0.51 4.01 2.30 2r96A1 THR 75 H -0.25 0.52 0.42 -0.55 8.28 8.42 2r96A1 THR 75 HA 0.04 0.15 0.95 -0.75 4.39 4.77 2r96A1 THR 75 HB -0.02 0.10 -0.29 -0.04 4.32 4.07 2r96A1 THR 75 HG23 0.05 -0.05 0.20 -0.04 1.22 1.37 2r96A1 PRO 76 HA 0.02 0.07 0.81 -0.51 4.44 4.83 2r96A1 PRO 76 HB2 0.05 0.21 0.02 -0.04 2.28 2.52 2r96A1 PRO 76 HB3 0.06 -0.10 0.15 -0.04 2.02 2.09 2r96A1 PRO 76 HG2 0.20 0.01 0.06 -0.04 2.03 2.25 2r96A1 PRO 76 HG3 0.17 -0.09 0.05 -0.04 2.03 2.12 2r96A1 PRO 76 HD2 0.24 0.04 0.29 -0.04 3.68 4.21 2r96A1 PRO 76 HD3 0.08 0.33 0.21 -0.04 3.65 4.23 2r96A1 THR 77 H -0.02 0.59 0.39 -0.55 8.28 8.69 2r96A1 THR 77 HA -0.03 0.33 0.70 -0.75 4.39 4.65 2r96A1 THR 77 HB -0.03 0.01 -0.00 -0.04 4.32 4.26 2r96A1 THR 77 HG23 -0.04 -0.03 -0.07 -0.04 1.22 1.03 2r96A1 ARG 78 H -0.04 0.80 0.02 -0.55 8.46 8.69 2r96A1 ARG 78 HA -0.28 0.10 0.60 -0.75 4.34 4.00 2r96A1 ARG 78 HB2 -0.04 0.16 0.04 -0.04 1.90 2.02 2r96A1 ARG 78 HB3 -0.13 0.03 0.05 -0.04 1.80 1.71 2r96A1 ARG 78 HG2 -0.05 0.04 -0.45 -0.04 1.67 1.17 2r96A1 ARG 78 HG3 -0.06 -0.24 0.05 -0.04 1.67 1.38 2r96A1 ARG 78 HD2 -0.16 0.02 0.05 -0.04 3.22 3.09 2r96A1 ARG 78 HD3 -0.16 0.13 0.15 -0.04 3.22 3.30 2r96A1 PHE 79 H -0.29 0.15 -0.04 -0.55 8.34 7.61 2r96A1 PHE 79 HA -0.01 0.02 0.31 -0.75 4.62 4.19 2r96A1 PHE 79 HB2 -0.01 0.18 -0.13 -0.04 3.15 3.14 2r96A1 PHE 79 HB3 -0.01 0.04 0.15 -0.04 3.06 3.20 2r96A1 PHE 79 HD2 -0.00 0.02 -0.04 -0.04 7.28 7.21 2r96A1 PHE 79 HE2 0.00 0.02 -0.01 -0.04 7.38 7.35 2r96A1 PHE 79 HZ 0.01 0.03 -0.00 -0.04 7.32 7.32 2r96A1 GLY 80 H 0.03 -0.01 -0.21 -0.55 8.43 7.70 2r96A1 GLY 80 HA2 0.00 -0.04 0.31 -0.51 4.01 3.77 2r96A1 GLY 80 HA3 0.03 0.09 0.31 -0.51 4.01 3.93 2r96A1 ASN 81 H 0.02 0.38 -0.45 -0.55 8.53 7.93 2r96A1 ASN 81 HA -0.03 0.20 0.66 -0.75 4.76 4.83 2r96A1 ASN 81 HB2 0.01 0.10 0.02 -0.04 2.88 2.97 2r96A1 ASN 81 HB3 -0.02 0.02 0.08 -0.04 2.79 2.82 2r96A1 ASN 81 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 2r96A1 ASN 81 HD22 -0.01 -0.01 -0.02 -0.04 7.74 7.67 2r96A1 MET 82 H -0.04 0.16 0.05 -0.55 8.47 8.09 2r96A1 MET 82 HA -0.03 0.08 0.48 -0.75 4.52 4.30 2r96A1 MET 82 HB2 -0.03 -0.06 0.05 -0.04 2.15 2.08 2r96A1 MET 82 HB3 -0.05 0.08 0.06 -0.04 2.03 2.07 2r96A1 MET 82 HG2 -0.04 -0.03 -0.01 -0.04 2.63 2.51 2r96A1 MET 82 HG3 -0.03 0.08 -0.32 -0.04 2.56 2.25 2r96A1 MET 82 HE3 -0.07 0.02 -0.02 -0.04 2.10 1.99 2r96A1 SER 83 H -0.01 0.13 0.16 -0.55 8.46 8.19 2r96A1 SER 83 HA -0.04 0.13 0.44 -0.75 4.49 4.27 2r96A1 SER 83 HB2 -0.10 -0.06 0.11 -0.04 3.95 3.86 2r96A1 SER 83 HB3 0.06 0.22 0.12 -0.04 3.93 4.28 2r96A1 GLY 84 H -0.08 0.19 0.15 -0.55 8.43 8.15 2r96A1 GLY 84 HA2 -0.05 0.14 0.41 -0.51 4.01 4.00 2r96A1 GLY 84 HA3 -0.07 0.11 0.32 -0.51 4.01 3.86 2r96A1 GLN 85 H -0.30 0.03 -0.21 -0.55 8.47 7.44 2r96A1 GLN 85 HA -0.14 0.20 0.61 -0.75 4.36 4.27 2r96A1 GLN 85 HB2 -0.39 0.25 -0.01 -0.04 2.15 1.95 2r96A1 GLN 85 HB3 -0.31 -0.01 0.06 -0.04 2.02 1.72 2r96A1 GLN 85 HG2 -1.29 -0.09 0.02 -0.04 2.40 0.99 2r96A1 GLN 85 HG3 -2.17 0.07 -0.01 -0.04 2.39 0.25 2r96A1 GLN 85 HE21 -0.11 0.05 0.02 -0.04 6.97 6.89 2r96A1 GLN 85 HE22 -0.26 -0.06 0.07 -0.04 7.69 7.40 2r96A1 MET 86 H -0.16 0.01 -0.25 -0.55 8.47 7.53 2r96A1 MET 86 HA 0.01 0.13 0.43 -0.75 4.52 4.34 2r96A1 MET 86 HB2 0.01 -0.05 0.07 -0.04 2.15 2.14 2r96A1 MET 86 HB3 -0.02 0.04 0.05 -0.04 2.03 2.06 2r96A1 MET 86 HG2 0.03 -0.00 -0.08 -0.04 2.63 2.53 2r96A1 MET 86 HG3 0.04 0.03 -0.21 -0.04 2.56 2.38 2r96A1 MET 86 HE3 0.05 -0.01 -0.12 -0.04 2.10 1.97 2r96A1 ARG 87 H -0.04 0.42 -0.28 -0.55 8.46 8.01 2r96A1 ARG 87 HA 0.00 0.05 0.35 -0.75 4.34 3.99 2r96A1 ARG 87 HB2 -0.03 0.07 -0.04 -0.04 1.90 1.86 2r96A1 ARG 87 HB3 -0.03 0.03 0.12 -0.04 1.80 1.87 2r96A1 ARG 87 HG2 -0.03 -0.01 -0.06 -0.04 1.67 1.53 2r96A1 ARG 87 HG3 -0.03 0.01 -0.18 -0.04 1.67 1.43 2r96A1 ARG 87 HD2 -0.03 -0.03 -0.04 -0.04 3.22 3.08 2r96A1 ARG 87 HD3 -0.04 0.01 -0.04 -0.04 3.22 3.11 2r96A1 THR 88 H -0.02 0.64 -0.07 -0.55 8.28 8.27 2r96A1 THR 88 HA -0.01 0.01 0.36 -0.75 4.39 3.99 2r96A1 THR 88 HB -0.02 0.05 0.16 -0.04 4.32 4.47 2r96A1 THR 88 HG23 -0.01 -0.00 -0.10 -0.04 1.22 1.07 2r96A1 PHE 89 H 0.15 0.42 -0.41 -0.55 8.34 7.93 2r96A1 PHE 89 HA -0.01 0.02 0.33 -0.75 4.62 4.20 2r96A1 PHE 89 HB2 -0.03 0.04 0.10 -0.04 3.15 3.21 2r96A1 PHE 89 HB3 -0.00 0.07 0.11 -0.04 3.06 3.19 2r96A1 PHE 89 HD2 0.02 0.03 -0.13 -0.04 7.28 7.16 2r96A1 PHE 89 HE2 0.03 0.10 -0.25 -0.04 7.38 7.23 2r96A1 PHE 89 HZ 0.01 0.07 -0.51 -0.04 7.32 6.85 2r96A1 LEU 90 H 0.16 0.53 -0.12 -0.55 8.37 8.40 2r96A1 LEU 90 HA 0.04 0.04 0.41 -0.75 4.35 4.09 2r96A1 LEU 90 HB2 0.05 0.05 0.13 -0.04 1.64 1.83 2r96A1 LEU 90 HB3 0.06 -0.03 0.02 -0.04 1.64 1.65 2r96A1 LEU 90 HG 0.27 0.06 0.02 -0.04 1.64 1.95 2r96A1 LEU 90 HD13 -0.04 -0.03 -0.08 -0.04 0.93 0.74 2r96A1 LEU 90 HD23 0.22 -0.00 -0.06 -0.04 0.89 1.00 2r96A1 ASP 91 H -0.01 0.66 -0.19 -0.55 8.40 8.31 2r96A1 ASP 91 HA -0.04 0.01 0.48 -0.75 4.63 4.33 2r96A1 ASP 91 HB2 -0.04 0.22 0.10 -0.04 2.71 2.95 2r96A1 ASP 91 HB3 -0.05 -0.08 0.07 -0.04 2.70 2.61 2r96A1 GLN 92 H -0.14 0.50 -0.63 -0.55 8.47 7.66 2r96A1 GLN 92 HA -0.07 0.10 0.76 -0.75 4.36 4.39 2r96A1 GLN 92 HB2 -0.34 0.10 0.10 -0.04 2.15 1.97 2r96A1 GLN 92 HB3 -0.14 -0.12 0.20 -0.04 2.02 1.92 2r96A1 GLN 92 HG2 -0.14 0.28 0.10 -0.04 2.40 2.59 2r96A1 GLN 92 HG3 -0.14 -0.08 0.05 -0.04 2.39 2.18 2r96A1 GLN 92 HE21 -0.04 -0.06 -0.10 -0.04 6.97 6.73 2r96A1 GLN 92 HE22 -0.06 0.08 -0.26 -0.04 7.69 7.41 2r96A1 THR 93 H -0.02 0.58 -0.29 -0.55 8.28 8.00 2r96A1 THR 93 HA 0.02 0.08 0.69 -0.75 4.39 4.43 2r96A1 THR 93 HB 0.21 -0.08 0.15 -0.04 4.32 4.56 2r96A1 THR 93 HG23 -0.07 0.02 -0.00 -0.04 1.22 1.12 2r96A1 GLY 94 H 0.03 0.22 -0.49 -0.55 8.43 7.64 2r96A1 GLY 94 HA2 0.09 0.10 0.41 -0.51 4.01 4.09 2r96A1 GLY 94 HA3 0.04 0.09 0.24 -0.51 4.01 3.87 2r96A1 GLY 95 H 0.07 0.18 -0.14 -0.55 8.43 8.00 2r96A1 GLY 95 HA2 0.10 0.08 0.39 -0.51 4.01 4.07 2r96A1 GLY 95 HA3 0.07 0.05 0.27 -0.51 4.01 3.89 2r96A1 LEU 96 H 0.12 0.09 -0.19 -0.55 8.37 7.85 2r96A1 LEU 96 HA 0.11 0.05 0.44 -0.75 4.35 4.20 2r96A1 LEU 96 HB2 0.26 0.20 0.09 -0.04 1.64 2.15 2r96A1 LEU 96 HB3 0.18 -0.01 -0.04 -0.04 1.64 1.73 2r96A1 LEU 96 HG 0.08 -0.09 -0.02 -0.04 1.64 1.56 2r96A1 LEU 96 HD13 0.07 0.07 -0.04 -0.04 0.93 0.99 2r96A1 LEU 96 HD23 0.07 0.01 0.00 -0.04 0.89 0.93 2r96A1 TRP 97 H 0.40 0.50 -0.23 -0.55 7.97 8.09 2r96A1 TRP 97 HA 0.09 0.01 0.32 -0.75 4.62 4.28 2r96A1 TRP 97 HB2 -0.38 -0.01 0.05 -0.04 3.23 2.85 2r96A1 TRP 97 HB3 -0.05 0.07 0.17 -0.04 3.23 3.37 2r96A1 TRP 97 HD1 -0.42 -0.03 -0.19 -0.04 7.22 6.54 2r96A1 TRP 97 HE1 -0.03 0.16 0.06 -0.04 10.20 10.35 2r96A1 TRP 97 HE3 -0.02 0.08 -0.12 -0.04 7.59 7.49 2r96A1 TRP 97 HZ2 -0.01 -0.01 0.00 -0.04 7.44 7.38 2r96A1 TRP 97 HZ3 -0.01 -0.04 -0.02 -0.04 7.13 7.02 2r96A1 TRP 97 HH2 -0.01 -0.04 -0.01 -0.04 7.19 7.09 2r96A1 ALA 98 H 0.30 0.45 -0.18 -0.55 8.40 8.42 2r96A1 ALA 98 HA -0.35 0.04 0.30 -0.75 4.34 3.57 2r96A1 ALA 98 HB3 0.21 -0.01 0.11 -0.04 1.41 1.67 2r96A1 SER 99 H 0.00 0.33 -0.23 -0.55 8.46 8.02 2r96A1 SER 99 HA -0.08 0.13 0.74 -0.75 4.49 4.53 2r96A1 SER 99 HB2 -0.02 -0.02 0.13 -0.04 3.95 4.00 2r96A1 SER 99 HB3 0.00 -0.05 0.05 -0.04 3.93 3.89 2r96A1 GLY 100 H -0.16 0.33 -0.31 -0.55 8.43 7.74 2r96A1 GLY 100 HA2 -0.09 0.06 0.35 -0.51 4.01 3.82 2r96A1 GLY 100 HA3 -0.11 0.06 0.46 -0.51 4.01 3.92 2r96A1 ALA 101 H 0.06 0.45 0.02 -0.55 8.40 8.39 2r96A1 ALA 101 HA 0.05 0.14 0.23 -0.75 4.34 4.00 2r96A1 ALA 101 HB3 0.07 -0.05 0.08 -0.04 1.41 1.48 2r96A1 LEU 102 H 0.18 0.03 -0.24 -0.55 8.37 7.79 2r96A1 LEU 102 HA 0.09 0.33 0.89 -0.75 4.35 4.91 2r96A1 LEU 102 HB2 0.14 -0.03 -0.05 -0.04 1.64 1.66 2r96A1 LEU 102 HB3 0.07 0.00 0.04 -0.04 1.64 1.71 2r96A1 LEU 102 HG 0.09 -0.14 -0.20 -0.04 1.64 1.35 2r96A1 LEU 102 HD13 -0.19 -0.02 -0.09 -0.04 0.93 0.58 2r96A1 LEU 102 HD23 0.09 0.04 -0.35 -0.04 0.89 0.62 2r96A1 TYR 103 H 0.19 0.20 -0.30 -0.55 8.29 7.83 2r96A1 TYR 103 HA 0.05 0.24 0.35 -0.75 4.56 4.44 2r96A1 TYR 103 HB2 -0.04 -0.08 0.16 -0.04 3.06 3.06 2r96A1 TYR 103 HB3 -0.02 0.03 0.12 -0.04 2.98 3.07 2r96A1 TYR 103 HD2 -0.03 0.02 -0.15 -0.04 7.15 6.95 2r96A1 TYR 103 HE2 -0.02 -0.05 0.00 -0.04 6.85 6.73 2r96A1 GLY 104 H -0.55 0.71 0.24 -0.55 8.43 8.28 2r96A1 GLY 104 HA2 -0.18 -0.06 0.43 -0.51 4.01 3.69 2r96A1 GLY 104 HA3 0.01 0.00 0.40 -0.51 4.01 3.91 2r96A1 LYS 105 H -0.01 0.49 -0.48 -0.55 8.42 7.87 2r96A1 LYS 105 HA 0.01 0.13 0.69 -0.75 4.32 4.40 2r96A1 LYS 105 HB2 0.05 -0.04 0.04 -0.04 1.87 1.88 2r96A1 LYS 105 HB3 0.05 0.06 -0.02 -0.04 1.79 1.84 2r96A1 LYS 105 HG2 0.04 -0.02 0.03 -0.04 1.46 1.47 2r96A1 LYS 105 HG3 0.05 0.10 -0.24 -0.04 1.46 1.33 2r96A1 LYS 105 HD2 0.07 -0.11 0.15 -0.04 1.69 1.76 2r96A1 LYS 105 HD3 0.07 0.09 0.05 -0.04 1.68 1.86 2r96A1 LYS 105 HE2 0.04 -0.12 0.08 -0.04 2.99 2.95 2r96A1 LYS 105 HE3 0.05 -0.01 0.08 -0.04 2.99 3.06 2r96A1 LEU 106 H 0.01 0.45 0.38 -0.55 8.37 8.66 2r96A1 LEU 106 HA -0.02 0.15 0.66 -0.75 4.35 4.38 2r96A1 LEU 106 HB2 -0.01 -0.03 0.21 -0.04 1.64 1.76 2r96A1 LEU 106 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.55 2r96A1 LEU 106 HG -0.03 0.09 0.10 -0.04 1.64 1.76 2r96A1 LEU 106 HD13 -0.07 0.00 -0.14 -0.04 0.93 0.68 2r96A1 LEU 106 HD23 -0.06 -0.01 -0.02 -0.04 0.89 0.75 2r96A1 ALA 107 H 0.01 0.71 0.37 -0.55 8.40 8.95 2r96A1 ALA 107 HA 0.19 0.36 0.97 -0.75 4.34 5.11 2r96A1 ALA 107 HB3 0.21 -0.02 -0.06 -0.04 1.41 1.49 2r96A1 SER 108 H 0.32 0.54 0.44 -0.55 8.46 9.22 2r96A1 SER 108 HA 0.29 0.11 0.72 -0.75 4.49 4.85 2r96A1 SER 108 HB2 0.12 0.05 -0.18 -0.04 3.95 3.90 2r96A1 SER 108 HB3 0.19 -0.12 0.00 -0.04 3.93 3.96 2r96A1 VAL 109 H 0.43 0.28 0.27 -0.55 8.24 8.67 2r96A1 VAL 109 HA 0.32 0.30 1.17 -0.75 4.13 5.16 2r96A1 VAL 109 HB 0.17 0.03 0.10 -0.04 2.12 2.39 2r96A1 VAL 109 HG13 0.28 -0.01 -0.08 -0.04 0.97 1.13 2r96A1 VAL 109 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.80 2r96A1 PHE 110 H -0.09 0.75 0.48 -0.55 8.34 8.93 2r96A1 PHE 110 HA 0.07 0.17 0.57 -0.75 4.62 4.68 2r96A1 PHE 110 HB2 0.04 0.03 0.07 -0.04 3.15 3.26 2r96A1 PHE 110 HB3 0.07 -0.04 0.05 -0.04 3.06 3.10 2r96A1 PHE 110 HD2 0.06 -0.00 -0.30 -0.04 7.28 7.00 2r96A1 PHE 110 HE2 0.00 0.07 -0.32 -0.04 7.38 7.09 2r96A1 PHE 110 HZ -0.01 0.00 -0.20 -0.04 7.32 7.07 2r96A1 SER 111 H 0.14 0.45 0.30 -0.55 8.46 8.80 2r96A1 SER 111 HA -0.07 0.10 0.77 -0.75 4.49 4.53 2r96A1 SER 111 HB2 -0.02 -0.07 0.27 -0.04 3.95 4.09 2r96A1 SER 111 HB3 -0.05 0.06 -0.12 -0.04 3.93 3.77 2r96A1 SER 112 H 0.00 0.41 0.36 -0.55 8.46 8.68 2r96A1 SER 112 HA 0.02 0.17 0.91 -0.75 4.49 4.84 2r96A1 SER 112 HB2 0.07 0.05 -0.31 -0.04 3.95 3.73 2r96A1 SER 112 HB3 0.03 -0.07 0.00 -0.04 3.93 3.85 2r96A1 THR 113 H -0.03 0.50 0.36 -0.55 8.28 8.56 2r96A1 THR 113 HA -0.04 0.20 0.86 -0.75 4.39 4.66 2r96A1 THR 113 HB -0.02 0.07 0.04 -0.04 4.32 4.37 2r96A1 THR 113 HG23 -0.01 0.01 -0.39 -0.04 1.22 0.79 2r96A1 GLY 114 H -0.05 0.22 0.12 -0.55 8.43 8.17 2r96A1 GLY 114 HA2 -0.05 0.21 0.27 -0.51 4.01 3.94 2r96A1 GLY 114 HA3 -0.03 -0.03 0.25 -0.51 4.01 3.70 2r96A1 THR 115 H -0.03 0.10 -0.04 -0.55 8.28 7.76 2r96A1 THR 115 HA -0.01 0.15 0.29 -0.75 4.39 4.06 2r96A1 THR 115 HB -0.01 -0.05 0.06 -0.04 4.32 4.27 2r96A1 THR 115 HG23 0.00 0.02 -0.01 -0.04 1.22 1.20 2r96A1 GLY 116 H -0.02 0.05 -0.17 -0.55 8.43 7.75 2r96A1 GLY 116 HA2 -0.00 0.01 0.24 -0.51 4.01 3.74 2r96A1 GLY 116 HA3 -0.00 0.28 0.42 -0.51 4.01 4.20 2r96A1 GLY 117 H 0.01 0.22 -0.40 -0.55 8.43 7.71 2r96A1 GLY 117 HA2 0.01 0.05 0.44 -0.51 4.01 4.00 2r96A1 GLY 117 HA3 0.02 0.12 0.29 -0.51 4.01 3.92 2r96A1 GLY 118 H 0.01 0.16 0.25 -0.55 8.43 8.30 2r96A1 GLY 118 HA2 -0.01 0.07 0.35 -0.51 4.01 3.92 2r96A1 GLY 118 HA3 0.01 0.16 0.68 -0.51 4.01 4.35 2r96A1 GLN 119 H -0.00 0.45 -0.04 -0.55 8.47 8.33 2r96A1 GLN 119 HA -0.02 0.08 0.27 -0.75 4.36 3.93 2r96A1 GLN 119 HB2 0.01 -0.01 -0.05 -0.04 2.15 2.06 2r96A1 GLN 119 HB3 0.00 -0.02 -0.02 -0.04 2.02 1.93 2r96A1 GLN 119 HG2 0.01 0.18 0.13 -0.04 2.40 2.69 2r96A1 GLN 119 HG3 0.03 -0.01 -0.15 -0.04 2.39 2.21 2r96A1 GLN 119 HE21 0.00 0.14 -0.06 -0.04 6.97 7.00 2r96A1 GLN 119 HE22 0.02 -0.00 -0.05 -0.04 7.69 7.61 2r96A1 GLU 120 H -0.00 0.04 -0.15 -0.55 8.60 7.94 2r96A1 GLU 120 HA 0.02 0.17 0.56 -0.75 4.29 4.28 2r96A1 GLU 120 HB2 -0.01 -0.05 0.09 -0.04 2.09 2.09 2r96A1 GLU 120 HB3 -0.07 0.09 -0.01 -0.04 1.99 1.96 2r96A1 GLU 120 HG2 0.32 0.03 0.01 -0.04 2.34 2.66 2r96A1 GLU 120 HG3 0.09 -0.08 -0.01 -0.04 2.34 2.30 2r96A1 GLN 121 H -0.07 -0.02 -0.16 -0.55 8.47 7.68 2r96A1 GLN 121 HA -0.17 0.06 0.27 -0.75 4.36 3.77 2r96A1 GLN 121 HB2 -0.05 0.03 0.13 -0.04 2.15 2.22 2r96A1 GLN 121 HB3 -0.07 0.16 0.11 -0.04 2.02 2.19 2r96A1 GLN 121 HG2 -0.05 -0.20 0.07 -0.04 2.40 2.18 2r96A1 GLN 121 HG3 -0.03 0.03 0.06 -0.04 2.39 2.41 2r96A1 GLN 121 HE21 -0.05 0.08 -0.02 -0.04 6.97 6.94 2r96A1 GLN 121 HE22 -0.04 -0.07 -0.01 -0.04 7.69 7.53 2r96A1 THR 122 H -0.09 0.26 -0.52 -0.55 8.28 7.39 2r96A1 THR 122 HA -0.09 0.07 0.16 -0.75 4.39 3.78 2r96A1 THR 122 HB -0.07 0.05 -0.11 -0.04 4.32 4.15 2r96A1 THR 122 HG23 -0.06 -0.00 -0.44 -0.04 1.22 0.68 2r96A1 ILE 123 H -0.20 0.27 -0.34 -0.55 8.25 7.43 2r96A1 ILE 123 HA -0.24 0.07 0.33 -0.75 4.18 3.59 2r96A1 ILE 123 HB -0.35 0.06 0.12 -0.04 1.89 1.68 2r96A1 ILE 123 HG12 -0.02 0.02 -0.29 -0.04 1.49 1.16 2r96A1 ILE 123 HG13 -0.07 -0.03 -0.09 -0.04 1.21 0.98 2r96A1 ILE 123 HG23 -0.55 -0.01 -0.18 -0.04 0.93 0.15 2r96A1 ILE 123 HD13 0.06 -0.02 -0.21 -0.04 0.88 0.67 2r96A1 THR 124 H -0.53 0.49 -0.08 -0.55 8.28 7.61 2r96A1 THR 124 HA -1.04 0.07 0.36 -0.75 4.39 3.02 2r96A1 THR 124 HB -0.44 0.07 0.08 -0.04 4.32 4.00 2r96A1 THR 124 HG23 -0.18 0.01 -0.13 -0.04 1.22 0.87 2r96A1 SER 125 H -0.20 0.58 -0.14 -0.55 8.46 8.15 2r96A1 SER 125 HA -0.04 0.08 0.66 -0.75 4.49 4.43 2r96A1 SER 125 HB2 -0.05 -0.04 0.12 -0.04 3.95 3.94 2r96A1 SER 125 HB3 -0.08 0.01 0.13 -0.04 3.93 3.95 2r96A1 THR 126 H -0.16 0.33 -0.40 -0.55 8.28 7.49 2r96A1 THR 126 HA -0.07 0.04 0.73 -0.75 4.39 4.34 2r96A1 THR 126 HB -0.11 0.18 0.15 -0.04 4.32 4.50 2r96A1 THR 126 HG23 -0.15 -0.02 -0.10 -0.04 1.22 0.91 2r96A1 TRP 127 H -0.03 0.49 -0.10 -0.55 7.97 7.79 2r96A1 TRP 127 HA -0.03 0.02 0.24 -0.75 4.62 4.09 2r96A1 TRP 127 HB2 -0.02 0.23 0.15 -0.04 3.23 3.55 2r96A1 TRP 127 HB3 0.00 -0.01 -0.04 -0.04 3.23 3.15 2r96A1 TRP 127 HD1 0.00 -0.06 -0.09 -0.04 7.22 7.03 2r96A1 TRP 127 HE1 0.09 0.00 0.00 -0.04 10.20 10.25 2r96A1 TRP 127 HE3 -0.02 0.03 0.00 -0.04 7.59 7.56 2r96A1 TRP 127 HZ2 0.18 0.18 0.14 -0.04 7.44 7.89 2r96A1 TRP 127 HZ3 -0.01 -0.02 -0.02 -0.04 7.13 7.04 2r96A1 TRP 127 HH2 0.32 -0.06 0.00 -0.04 7.19 7.41 2r96A1 THR 128 H 0.14 0.21 -0.45 -0.55 8.28 7.63 2r96A1 THR 128 HA 0.17 0.03 0.31 -0.75 4.39 4.15 2r96A1 THR 128 HB 0.02 0.16 0.09 -0.04 4.32 4.55 2r96A1 THR 128 HG23 0.08 -0.01 -0.05 -0.04 1.22 1.19 2r96A1 THR 129 H 0.02 0.32 -0.24 -0.55 8.28 7.84 2r96A1 THR 129 HA -0.06 0.02 0.34 -0.75 4.39 3.94 2r96A1 THR 129 HB -0.04 0.13 0.12 -0.04 4.32 4.48 2r96A1 THR 129 HG23 0.03 -0.01 -0.14 -0.04 1.22 1.06 2r96A1 LEU 130 H 0.05 0.41 -0.18 -0.55 8.37 8.11 2r96A1 LEU 130 HA 0.10 0.02 0.40 -0.75 4.35 4.11 2r96A1 LEU 130 HB2 0.07 0.15 0.03 -0.04 1.64 1.85 2r96A1 LEU 130 HB3 0.04 0.01 -0.05 -0.04 1.64 1.59 2r96A1 LEU 130 HG -0.06 0.21 -0.13 -0.04 1.64 1.61 2r96A1 LEU 130 HD13 0.03 -0.02 -0.17 -0.04 0.93 0.73 2r96A1 LEU 130 HD23 -0.55 -0.02 -0.10 -0.04 0.89 0.17 2r96A1 ALA 131 H 0.15 0.55 -0.24 -0.55 8.40 8.31 2r96A1 ALA 131 HA 0.04 0.11 0.43 -0.75 4.34 4.17 2r96A1 ALA 131 HB3 0.09 0.02 0.08 -0.04 1.41 1.56 2r96A1 HIS 132 H 0.33 0.31 -0.38 -0.55 8.41 8.13 2r96A1 HIS 132 HA 0.14 0.07 0.54 -0.75 4.63 4.63 2r96A1 HIS 132 HB2 0.04 0.17 0.15 -0.04 3.26 3.58 2r96A1 HIS 132 HB3 -0.00 -0.05 0.04 -0.04 3.20 3.15 2r96A1 HIS 132 HD2 -0.09 -0.02 0.01 -0.04 6.97 6.83 2r96A1 HIS 132 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.61 2r96A1 HIS 133 H 0.36 0.29 -0.26 -0.55 8.41 8.26 2r96A1 HIS 133 HA 0.36 0.09 0.62 -0.75 4.63 4.94 2r96A1 HIS 133 HB2 0.14 0.11 0.03 -0.04 3.26 3.51 2r96A1 HIS 133 HB3 0.15 -0.07 -0.03 -0.04 3.20 3.21 2r96A1 HIS 133 HD2 0.14 0.18 -0.04 -0.04 6.97 7.20 2r96A1 HIS 133 HE1 0.22 0.12 0.01 -0.04 7.75 8.05 2r96A1 GLY 134 H 0.12 0.31 -0.74 -0.55 8.43 7.57 2r96A1 GLY 134 HA2 -0.13 0.07 0.29 -0.51 4.01 3.74 2r96A1 GLY 134 HA3 -0.45 -0.01 0.45 -0.51 4.01 3.49 2r96A1 MET 135 H 0.03 0.38 -0.19 -0.55 8.47 8.14 2r96A1 MET 135 HA -0.08 0.18 0.62 -0.75 4.52 4.48 2r96A1 MET 135 HB2 0.04 -0.17 -0.12 -0.04 2.15 1.85 2r96A1 MET 135 HB3 0.04 0.12 -0.12 -0.04 2.03 2.02 2r96A1 MET 135 HG2 0.06 0.31 -0.10 -0.04 2.63 2.86 2r96A1 MET 135 HG3 0.12 -0.06 -0.09 -0.04 2.56 2.49 2r96A1 MET 135 HE3 0.15 0.06 -0.22 -0.04 2.10 2.04 2r96A1 VAL 136 H -0.06 0.61 0.02 -0.55 8.24 8.26 2r96A1 VAL 136 HA -0.10 0.01 0.62 -0.75 4.13 3.90 2r96A1 VAL 136 HB -0.06 0.04 0.02 -0.04 2.12 2.09 2r96A1 VAL 136 HG13 -0.06 -0.02 -0.11 -0.04 0.97 0.74 2r96A1 VAL 136 HG23 -0.08 0.00 -0.01 -0.04 0.95 0.82 2r96A1 ILE 137 H -0.16 0.12 0.15 -0.55 8.25 7.81 2r96A1 ILE 137 HA -0.17 0.13 0.47 -0.75 4.18 3.86 2r96A1 ILE 137 HB -0.43 -0.04 0.13 -0.04 1.89 1.51 2r96A1 ILE 137 HG12 -0.22 -0.07 -0.09 -0.04 1.49 1.08 2r96A1 ILE 137 HG13 -0.14 0.15 -0.21 -0.04 1.21 0.97 2r96A1 ILE 137 HG23 -1.44 -0.03 -0.18 -0.04 0.93 -0.76 2r96A1 ILE 137 HD13 -0.13 -0.01 -0.03 -0.04 0.88 0.68 2r96A1 VAL 138 H -0.07 0.78 0.43 -0.55 8.24 8.82 2r96A1 VAL 138 HA -0.07 0.25 1.28 -0.75 4.13 4.83 2r96A1 VAL 138 HB -0.04 0.01 0.01 -0.04 2.12 2.06 2r96A1 VAL 138 HG13 -0.05 0.04 -0.04 -0.04 0.97 0.88 2r96A1 VAL 138 HG23 0.05 0.01 -0.10 -0.04 0.95 0.87 2r96A1 PRO 139 HA 0.37 0.19 0.67 -0.51 4.44 5.16 2r96A1 PRO 139 HB2 0.23 -0.03 0.12 -0.04 2.28 2.55 2r96A1 PRO 139 HB3 0.38 -0.03 0.15 -0.04 2.02 2.48 2r96A1 PRO 139 HG2 0.08 -0.01 0.02 -0.04 2.03 2.08 2r96A1 PRO 139 HG3 -0.06 0.01 0.05 -0.04 2.03 2.00 2r96A1 PRO 139 HD2 0.01 0.13 0.29 -0.04 3.68 4.06 2r96A1 PRO 139 HD3 -0.25 0.27 -0.02 -0.04 3.65 3.61 2r96A1 ILE 140 H 0.17 0.25 0.05 -0.55 8.25 8.17 2r96A1 ILE 140 HA 0.18 0.28 0.93 -0.75 4.18 4.82 2r96A1 ILE 140 HB 0.15 -0.09 0.03 -0.04 1.89 1.93 2r96A1 ILE 140 HG12 0.09 -0.06 -0.17 -0.04 1.49 1.31 2r96A1 ILE 140 HG13 -0.08 0.16 -0.04 -0.04 1.21 1.20 2r96A1 ILE 140 HG23 0.27 0.02 -0.09 -0.04 0.93 1.09 2r96A1 ILE 140 HD13 -0.00 0.00 -0.10 -0.04 0.88 0.74 2r96A1 GLY 141 H -0.00 0.38 0.18 -0.55 8.43 8.44 2r96A1 GLY 141 HA2 -0.05 0.01 0.36 -0.51 4.01 3.81 2r96A1 GLY 141 HA3 0.01 0.05 0.37 -0.51 4.01 3.93 2r96A1 TYR 142 H 0.11 0.16 0.11 -0.55 8.29 8.13 2r96A1 TYR 142 HA -0.25 0.23 0.82 -0.75 4.56 4.61 2r96A1 TYR 142 HB2 0.03 0.01 0.04 -0.04 3.06 3.09 2r96A1 TYR 142 HB3 -0.13 0.02 0.07 -0.04 2.98 2.90 2r96A1 TYR 142 HD2 -0.39 -0.02 -0.14 -0.04 7.15 6.56 2r96A1 TYR 142 HE2 -0.11 0.04 -0.08 -0.04 6.85 6.67 2r96A1 ALA 143 H -0.20 0.37 -0.15 -0.55 8.40 7.88 2r96A1 ALA 143 HA -0.11 0.07 0.42 -0.75 4.34 3.97 2r96A1 ALA 143 HB3 -0.43 0.02 0.06 -0.04 1.41 1.02 2r96A1 ALA 144 H -0.47 0.15 -0.27 -0.55 8.40 7.27 2r96A1 ALA 144 HA -0.32 0.09 0.45 -0.75 4.34 3.81 2r96A1 ALA 144 HB3 -0.30 0.01 0.04 -0.04 1.41 1.13 2r96A1 GLN 145 H -0.08 0.25 0.21 -0.55 8.47 8.30 2r96A1 GLN 145 HA 0.07 0.15 0.12 -0.75 4.36 3.94 2r96A1 GLN 145 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 2r96A1 GLN 145 HB3 0.15 -0.01 0.07 -0.04 2.02 2.19 2r96A1 GLN 145 HG2 0.02 0.08 0.15 -0.04 2.40 2.61 2r96A1 GLN 145 HG3 0.06 -0.01 0.05 -0.04 2.39 2.45 2r96A1 GLN 145 HE21 0.19 0.00 -0.00 -0.04 6.97 7.12 2r96A1 GLN 145 HE22 0.02 0.46 0.11 -0.04 7.69 8.23 2r96A1 GLU 146 H -0.08 0.06 -0.52 -0.55 8.60 7.52 2r96A1 GLU 146 HA -0.01 0.04 0.37 -0.75 4.29 3.94 2r96A1 GLU 146 HB2 -0.07 0.04 -0.04 -0.04 2.09 1.98 2r96A1 GLU 146 HB3 -0.04 -0.00 0.01 -0.04 1.99 1.92 2r96A1 GLU 146 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.27 2r96A1 GLU 146 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 2r96A1 LEU 147 H -0.23 0.57 -0.24 -0.55 8.37 7.92 2r96A1 LEU 147 HA -0.15 0.10 0.40 -0.75 4.35 3.94 2r96A1 LEU 147 HB2 -0.51 0.13 -0.05 -0.04 1.64 1.17 2r96A1 LEU 147 HB3 -0.31 -0.04 -0.07 -0.04 1.64 1.18 2r96A1 LEU 147 HG -0.25 -0.07 -0.04 -0.04 1.64 1.24 2r96A1 LEU 147 HD13 -0.52 -0.04 -0.13 -0.04 0.93 0.20 2r96A1 LEU 147 HD23 -0.21 -0.02 -0.28 -0.04 0.89 0.33 2r96A1 PHE 148 H -0.18 0.49 -0.40 -0.55 8.34 7.70 2r96A1 PHE 148 HA 0.04 0.14 0.72 -0.75 4.62 4.76 2r96A1 PHE 148 HB2 0.00 0.08 0.06 -0.04 3.15 3.25 2r96A1 PHE 148 HB3 -0.00 -0.06 0.10 -0.04 3.06 3.05 2r96A1 PHE 148 HD2 -0.01 0.03 0.00 -0.04 7.28 7.26 2r96A1 PHE 148 HE2 -0.15 0.01 -0.06 -0.04 7.38 7.14 2r96A1 PHE 148 HZ -0.03 -0.01 -0.04 -0.04 7.32 7.20 2r96A1 ASP 149 H 0.04 0.45 -0.22 -0.55 8.40 8.12 2r96A1 ASP 149 HA 0.07 0.03 0.52 -0.75 4.63 4.49 2r96A1 ASP 149 HB2 0.05 -0.01 0.08 -0.04 2.71 2.79 2r96A1 ASP 149 HB3 0.02 0.13 0.24 -0.04 2.70 3.05 2r96A1 VAL 150 H 0.05 0.25 0.21 -0.55 8.24 8.20 2r96A1 VAL 150 HA 0.02 0.28 0.88 -0.75 4.13 4.56 2r96A1 VAL 150 HB 0.02 -0.04 0.17 -0.04 2.12 2.24 2r96A1 VAL 150 HG13 0.05 0.04 -0.12 -0.04 0.97 0.89 2r96A1 VAL 150 HG23 0.03 0.01 0.03 -0.04 0.95 0.98 2r96A1 SER 151 H 0.02 0.06 -0.29 -0.55 8.46 7.70 2r96A1 SER 151 HA 0.01 0.18 0.68 -0.75 4.49 4.61 2r96A1 SER 151 HB2 0.01 0.02 0.09 -0.04 3.95 4.03 2r96A1 SER 151 HB3 0.02 -0.02 0.03 -0.04 3.93 3.91 2r96A1 GLN 152 H 0.01 0.20 -0.07 -0.55 8.47 8.06 2r96A1 GLN 152 HA 0.01 0.13 0.60 -0.75 4.36 4.34 2r96A1 GLN 152 HB2 0.00 0.01 0.11 -0.04 2.15 2.23 2r96A1 GLN 152 HB3 0.01 0.03 -0.02 -0.04 2.02 2.00 2r96A1 GLN 152 HG2 0.01 -0.08 -0.03 -0.04 2.40 2.26 2r96A1 GLN 152 HG3 0.00 0.11 -0.19 -0.04 2.39 2.27 2r96A1 GLN 152 HE21 0.00 -0.02 -0.01 -0.04 6.97 6.91 2r96A1 GLN 152 HE22 0.01 0.01 -0.06 -0.04 7.69 7.60 2r96A1 VAL 153 H 0.00 0.08 0.11 -0.55 8.24 7.88 2r96A1 VAL 153 HA 0.00 0.17 0.59 -0.75 4.13 4.13 2r96A1 VAL 153 HB 0.00 -0.05 0.05 -0.04 2.12 2.08 2r96A1 VAL 153 HG13 0.00 0.02 0.03 -0.04 0.97 0.98 2r96A1 VAL 153 HG23 -0.00 -0.02 -0.03 -0.04 0.95 0.86 2r96A1 ARG 154 H -0.00 0.21 0.09 -0.55 8.46 8.21 2r96A1 ARG 154 HA -0.00 -0.08 0.82 -0.75 4.34 4.32 2r96A1 ARG 154 HB2 -0.00 0.03 -0.41 -0.04 1.90 1.47 2r96A1 ARG 154 HB3 -0.00 0.13 0.04 -0.04 1.80 1.92 2r96A1 ARG 154 HG2 -0.02 0.39 -0.18 -0.04 1.67 1.83 2r96A1 ARG 154 HG3 -0.01 -0.26 -0.05 -0.04 1.67 1.30 2r96A1 ARG 154 HD2 -0.04 -0.09 -0.19 -0.04 3.22 2.86 2r96A1 ARG 154 HD3 -0.02 -0.06 0.01 -0.04 3.22 3.10 2r96A1 GLY 155 H -0.00 -0.04 0.14 -0.55 8.43 7.98 2r96A1 GLY 155 HA2 -0.00 0.09 0.52 -0.51 4.01 4.11 2r96A1 GLY 155 HA3 0.00 -0.06 0.06 -0.51 4.01 3.50 2r96A1 GLY 156 H -0.00 -0.06 0.05 -0.55 8.43 7.88 2r96A1 GLY 156 HA2 -0.02 -0.15 0.56 -0.51 4.01 3.88 2r96A1 GLY 156 HA3 -0.06 0.24 0.83 -0.51 4.01 4.51 2r96A1 THR 157 H -0.07 0.57 0.27 -0.55 8.28 8.50 2r96A1 THR 157 HA -0.21 0.28 0.75 -0.75 4.39 4.45 2r96A1 THR 157 HB -0.28 0.04 0.16 -0.04 4.32 4.19 2r96A1 THR 157 HG23 0.01 -0.02 -0.22 -0.04 1.22 0.94 2r96A1 PRO 158 HA -0.42 0.36 0.70 -0.51 4.44 4.57 2r96A1 PRO 158 HB2 -0.29 0.01 0.04 -0.04 2.28 2.00 2r96A1 PRO 158 HB3 -0.76 0.06 0.03 -0.04 2.02 1.31 2r96A1 PRO 158 HG2 -0.91 0.01 0.05 -0.04 2.03 1.14 2r96A1 PRO 158 HG3 -0.25 0.09 0.04 -0.04 2.03 1.86 2r96A1 PRO 158 HD2 -0.52 0.04 0.22 -0.04 3.68 3.38 2r96A1 PRO 158 HD3 -0.54 0.21 0.09 -0.04 3.65 3.37 2r96A1 TYR 159 H -0.46 0.03 -0.32 -0.55 8.29 6.99 2r96A1 TYR 159 HA 0.41 0.15 0.68 -0.75 4.56 5.05 2r96A1 TYR 159 HB2 -0.15 0.01 0.01 -0.04 3.06 2.89 2r96A1 TYR 159 HB3 -0.43 0.05 0.08 -0.04 2.98 2.63 2r96A1 TYR 159 HD2 0.14 0.03 -0.03 -0.04 7.15 7.26 2r96A1 TYR 159 HE2 0.06 0.01 -0.01 -0.04 6.85 6.86 2r96A1 GLY 160 H 0.05 0.25 -0.21 -0.55 8.43 7.98 2r96A1 GLY 160 HA2 0.18 0.05 0.46 -0.51 4.01 4.18 2r96A1 GLY 160 HA3 0.21 0.40 0.52 -0.51 4.01 4.63 2r96A1 ALA 161 H 0.14 0.22 0.19 -0.55 8.40 8.40 2r96A1 ALA 161 HA 0.03 -0.01 0.57 -0.75 4.34 4.18 2r96A1 ALA 161 HB3 0.03 0.04 0.01 -0.04 1.41 1.45 2r96A1 THR 162 H 0.03 0.20 0.30 -0.55 8.28 8.26 2r96A1 THR 162 HA 0.11 0.45 0.62 -0.75 4.39 4.81 2r96A1 THR 162 HB 0.03 0.01 0.02 -0.04 4.32 4.34 2r96A1 THR 162 HG23 0.04 0.03 -0.23 -0.04 1.22 1.02 2r96A1 THR 163 H 0.05 0.41 0.37 -0.55 8.28 8.57 2r96A1 THR 163 HA 0.02 0.09 0.82 -0.75 4.39 4.56 2r96A1 THR 163 HB 0.05 0.07 -0.09 -0.04 4.32 4.31 2r96A1 THR 163 HG23 0.08 0.03 -0.14 -0.04 1.22 1.15 2r96A1 ILE 164 H 0.00 0.19 0.09 -0.55 8.25 7.98 2r96A1 ILE 164 HA -0.04 0.14 0.89 -0.75 4.18 4.42 2r96A1 ILE 164 HB -0.01 0.06 0.05 -0.04 1.89 1.95 2r96A1 ILE 164 HG12 -0.01 -0.07 -0.19 -0.04 1.49 1.18 2r96A1 ILE 164 HG13 -0.01 -0.11 -0.40 -0.04 1.21 0.65 2r96A1 ILE 164 HG23 -0.03 -0.02 -0.17 -0.04 0.93 0.67 2r96A1 ILE 164 HD13 -0.00 0.04 -0.29 -0.04 0.88 0.59 2r96A1 ALA 165 H -0.13 0.73 0.23 -0.55 8.40 8.69 2r96A1 ALA 165 HA -0.24 0.15 0.28 -0.75 4.34 3.78 2r96A1 ALA 165 HB3 -0.62 -0.00 0.05 -0.04 1.41 0.80 2r96A1 GLY 166 H -0.07 -0.02 0.19 -0.55 8.43 7.98 2r96A1 GLY 166 HA2 -0.04 -0.07 0.38 -0.51 4.01 3.78 2r96A1 GLY 166 HA3 -0.04 0.04 0.74 -0.51 4.01 4.24 2r96A1 GLY 167 H -0.03 0.15 0.09 -0.55 8.43 8.08 2r96A1 GLY 167 HA2 -0.04 0.03 0.39 -0.51 4.01 3.88 2r96A1 GLY 167 HA3 -0.03 0.07 0.31 -0.51 4.01 3.85 2r96A1 ASP 168 H -0.04 -0.03 -0.14 -0.55 8.40 7.65 2r96A1 ASP 168 HA -0.06 0.14 0.49 -0.75 4.63 4.44 2r96A1 ASP 168 HB2 -0.03 -0.12 0.10 -0.04 2.71 2.62 2r96A1 ASP 168 HB3 -0.04 -0.06 -0.12 -0.04 2.70 2.44 2r96A1 GLY 169 H -0.08 0.41 -0.50 -0.55 8.43 7.71 2r96A1 GLY 169 HA2 -0.11 -0.02 0.29 -0.51 4.01 3.66 2r96A1 GLY 169 HA3 -0.10 0.14 0.73 -0.51 4.01 4.27 2r96A1 SER 170 H -0.02 -0.17 -0.18 -0.55 8.46 7.55 2r96A1 SER 170 HA 0.02 0.16 0.15 -0.75 4.49 4.07 2r96A1 SER 170 HB2 -0.00 0.02 0.05 -0.04 3.95 3.97 2r96A1 SER 170 HB3 -0.02 0.03 -0.00 -0.04 3.93 3.90 2r96A1 ARG 171 H 0.02 0.11 -0.04 -0.55 8.46 8.01 2r96A1 ARG 171 HA 0.03 -0.02 0.55 -0.75 4.34 4.14 2r96A1 ARG 171 HB2 -0.00 0.05 -0.32 -0.04 1.90 1.58 2r96A1 ARG 171 HB3 0.03 0.10 -0.10 -0.04 1.80 1.78 2r96A1 ARG 171 HG2 0.01 0.02 0.04 -0.04 1.67 1.69 2r96A1 ARG 171 HG3 -0.00 -0.12 -0.03 -0.04 1.67 1.48 2r96A1 ARG 171 HD2 -0.01 -0.19 -0.11 -0.04 3.22 2.86 2r96A1 ARG 171 HD3 -0.01 0.34 -0.06 -0.04 3.22 3.45 2r96A1 GLN 172 H 0.04 0.08 0.17 -0.55 8.47 8.21 2r96A1 GLN 172 HA 0.09 0.22 0.81 -0.75 4.36 4.73 2r96A1 GLN 172 HB2 0.01 -0.06 0.08 -0.04 2.15 2.14 2r96A1 GLN 172 HB3 0.00 0.05 0.07 -0.04 2.02 2.10 2r96A1 GLN 172 HG2 0.00 0.11 -0.19 -0.04 2.40 2.28 2r96A1 GLN 172 HG3 -0.01 -0.03 0.00 -0.04 2.39 2.31 2r96A1 GLN 172 HE21 -0.08 -0.04 0.01 -0.04 6.97 6.82 2r96A1 GLN 172 HE22 -0.03 -0.01 0.03 -0.04 7.69 7.63 2r96A1 PRO 173 HA 0.04 -0.10 0.54 -0.51 4.44 4.41 2r96A1 PRO 173 HB2 0.01 0.06 0.02 -0.04 2.28 2.32 2r96A1 PRO 173 HB3 0.02 -0.03 -0.00 -0.04 2.02 1.98 2r96A1 PRO 173 HG2 0.02 0.06 0.04 -0.04 2.03 2.11 2r96A1 PRO 173 HG3 0.09 -0.04 0.01 -0.04 2.03 2.05 2r96A1 PRO 173 HD2 0.01 0.14 0.18 -0.04 3.68 3.96 2r96A1 PRO 173 HD3 0.12 0.19 0.12 -0.04 3.65 4.03 2r96A1 SER 174 H 0.01 0.01 0.26 -0.55 8.46 8.19 2r96A1 SER 174 HA 0.00 0.23 0.58 -0.75 4.49 4.55 2r96A1 SER 174 HB2 0.00 0.00 0.20 -0.04 3.95 4.11 2r96A1 SER 174 HB3 0.01 0.16 0.20 -0.04 3.93 4.26 2r96A1 GLN 175 H -0.00 0.22 0.18 -0.55 8.47 8.32 2r96A1 GLN 175 HA -0.01 0.14 0.32 -0.75 4.36 4.06 2r96A1 GLN 175 HB2 -0.00 -0.02 0.15 -0.04 2.15 2.24 2r96A1 GLN 175 HB3 -0.00 0.06 0.03 -0.04 2.02 2.06 2r96A1 GLN 175 HG2 -0.00 0.01 0.08 -0.04 2.40 2.45 2r96A1 GLN 175 HG3 -0.00 0.06 0.04 -0.04 2.39 2.44 2r96A1 GLN 175 HE21 -0.01 0.05 -0.05 -0.04 6.97 6.92 2r96A1 GLN 175 HE22 -0.00 -0.00 -0.01 -0.04 7.69 7.63 2r96A1 GLU 176 H -0.00 0.09 -0.16 -0.55 8.60 7.98 2r96A1 GLU 176 HA -0.01 0.11 0.41 -0.75 4.29 4.05 2r96A1 GLU 176 HB2 -0.01 -0.02 0.08 -0.04 2.09 2.10 2r96A1 GLU 176 HB3 -0.01 0.10 -0.00 -0.04 1.99 2.03 2r96A1 GLU 176 HG2 -0.00 0.02 0.01 -0.04 2.34 2.32 2r96A1 GLU 176 HG3 -0.00 -0.05 0.03 -0.04 2.34 2.28 2r96A1 GLU 177 H -0.00 0.04 -0.21 -0.55 8.60 7.87 2r96A1 GLU 177 HA -0.01 0.15 0.40 -0.75 4.29 4.07 2r96A1 GLU 177 HB2 0.00 0.05 0.19 -0.04 2.09 2.29 2r96A1 GLU 177 HB3 0.01 0.05 0.06 -0.04 1.99 2.07 2r96A1 GLU 177 HG2 0.00 0.16 0.14 -0.04 2.34 2.60 2r96A1 GLU 177 HG3 -0.00 0.02 0.16 -0.04 2.34 2.47 2r96A1 LEU 178 H -0.01 0.61 -0.21 -0.55 8.37 8.21 2r96A1 LEU 178 HA -0.03 -0.01 0.28 -0.75 4.35 3.83 2r96A1 LEU 178 HB2 -0.02 0.11 0.01 -0.04 1.64 1.70 2r96A1 LEU 178 HB3 -0.03 0.00 -0.02 -0.04 1.64 1.55 2r96A1 LEU 178 HG -0.01 -0.07 -0.17 -0.04 1.64 1.35 2r96A1 LEU 178 HD13 -0.01 0.01 -0.20 -0.04 0.93 0.69 2r96A1 LEU 178 HD23 -0.03 -0.01 -0.12 -0.04 0.89 0.68 2r96A1 SER 179 H -0.01 0.35 -0.39 -0.55 8.46 7.86 2r96A1 SER 179 HA 0.00 0.06 0.45 -0.75 4.49 4.25 2r96A1 SER 179 HB2 -0.00 0.16 0.14 -0.04 3.95 4.20 2r96A1 SER 179 HB3 -0.01 0.06 0.16 -0.04 3.93 4.10 2r96A1 ILE 180 H -0.01 0.54 -0.11 -0.55 8.25 8.12 2r96A1 ILE 180 HA 0.02 0.01 0.49 -0.75 4.18 3.95 2r96A1 ILE 180 HB -0.02 0.13 0.17 -0.04 1.89 2.13 2r96A1 ILE 180 HG12 -0.10 -0.08 -0.01 -0.04 1.49 1.26 2r96A1 ILE 180 HG13 -0.04 0.11 0.07 -0.04 1.21 1.30 2r96A1 ILE 180 HG23 -0.03 -0.03 -0.07 -0.04 0.93 0.76 2r96A1 ILE 180 HD13 -0.07 -0.02 -0.10 -0.04 0.88 0.65 2r96A1 ALA 181 H -0.02 0.50 -0.11 -0.55 8.40 8.23 2r96A1 ALA 181 HA -0.08 -0.03 0.45 -0.75 4.34 3.92 2r96A1 ALA 181 HB3 -0.13 0.04 0.04 -0.04 1.41 1.32 2r96A1 ARG 182 H -0.02 0.72 -0.18 -0.55 8.46 8.42 2r96A1 ARG 182 HA -0.05 0.12 0.31 -0.75 4.34 3.96 2r96A1 ARG 182 HB2 -0.00 0.09 0.20 -0.04 1.90 2.15 2r96A1 ARG 182 HB3 0.01 -0.00 -0.03 -0.04 1.80 1.74 2r96A1 ARG 182 HG2 -0.03 -0.03 -0.00 -0.04 1.67 1.57 2r96A1 ARG 182 HG3 -0.04 -0.00 0.05 -0.04 1.67 1.64 2r96A1 ARG 182 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 2r96A1 ARG 182 HD3 -0.02 0.02 -0.08 -0.04 3.22 3.10 2r96A1 TYR 183 H 0.12 0.49 -0.23 -0.55 8.29 8.12 2r96A1 TYR 183 HA 0.00 0.03 0.35 -0.75 4.56 4.18 2r96A1 TYR 183 HB2 -0.02 -0.01 0.10 -0.04 3.06 3.08 2r96A1 TYR 183 HB3 -0.03 0.09 0.16 -0.04 2.98 3.16 2r96A1 TYR 183 HD2 -0.02 0.03 -0.14 -0.04 7.15 6.98 2r96A1 TYR 183 HE2 -0.12 0.06 -0.03 -0.04 6.85 6.71 2r96A1 GLN 184 H 0.07 0.49 -0.23 -0.55 8.47 8.26 2r96A1 GLN 184 HA 0.06 0.02 0.36 -0.75 4.36 4.05 2r96A1 GLN 184 HB2 0.11 -0.05 0.12 -0.04 2.15 2.29 2r96A1 GLN 184 HB3 -0.02 0.08 0.16 -0.04 2.02 2.20 2r96A1 GLN 184 HG2 0.08 0.04 -0.16 -0.04 2.40 2.32 2r96A1 GLN 184 HG3 0.16 0.05 0.02 -0.04 2.39 2.57 2r96A1 GLN 184 HE21 0.30 0.54 0.07 -0.04 6.97 7.84 2r96A1 GLN 184 HE22 0.24 0.05 0.00 -0.04 7.69 7.94 2r96A1 GLY 185 H -0.08 0.52 -0.05 -0.55 8.43 8.27 2r96A1 GLY 185 HA2 -0.06 -0.01 0.36 -0.51 4.01 3.78 2r96A1 GLY 185 HA3 -0.08 0.23 0.38 -0.51 4.01 4.03 2r96A1 GLU 186 H -0.12 0.53 -0.25 -0.55 8.60 8.21 2r96A1 GLU 186 HA -0.07 0.17 0.16 -0.75 4.29 3.80 2r96A1 GLU 186 HB2 -0.08 0.07 0.07 -0.04 2.09 2.11 2r96A1 GLU 186 HB3 -0.22 0.02 0.10 -0.04 1.99 1.85 2r96A1 GLU 186 HG2 -0.05 -0.04 -0.10 -0.04 2.34 2.11 2r96A1 GLU 186 HG3 -0.03 0.12 0.01 -0.04 2.34 2.40 2r96A1 TYR 187 H -0.29 0.65 -0.08 -0.55 8.29 8.03 2r96A1 TYR 187 HA -0.20 0.02 0.45 -0.75 4.56 4.07 2r96A1 TYR 187 HB2 -0.81 -0.05 0.09 -0.04 3.06 2.25 2r96A1 TYR 187 HB3 -0.43 0.09 0.16 -0.04 2.98 2.76 2r96A1 TYR 187 HD2 -0.02 -0.01 -0.02 -0.04 7.15 7.06 2r96A1 TYR 187 HE2 0.04 0.10 -0.02 -0.04 6.85 6.93 2r96A1 VAL 188 H -0.10 0.58 -0.08 -0.55 8.24 8.10 2r96A1 VAL 188 HA -0.39 0.04 0.25 -0.75 4.13 3.28 2r96A1 VAL 188 HB -0.12 0.00 -0.01 -0.04 2.12 1.94 2r96A1 VAL 188 HG13 0.01 0.08 -0.01 -0.04 0.97 1.00 2r96A1 VAL 188 HG23 -0.04 -0.00 -0.28 -0.04 0.95 0.59 2r96A1 ALA 189 H -0.09 0.47 -0.30 -0.55 8.40 7.93 2r96A1 ALA 189 HA -0.05 0.03 0.43 -0.75 4.34 4.00 2r96A1 ALA 189 HB3 -0.04 0.02 0.12 -0.04 1.41 1.46 2r96A1 GLY 190 H -0.08 0.52 -0.16 -0.55 8.43 8.16 2r96A1 GLY 190 HA2 -0.03 0.01 0.39 -0.51 4.01 3.86 2r96A1 GLY 190 HA3 -0.03 0.03 0.31 -0.51 4.01 3.81 2r96A1 LEU 191 H -0.20 0.55 -0.12 -0.55 8.37 8.05 2r96A1 LEU 191 HA -0.09 -0.03 0.42 -0.75 4.35 3.90 2r96A1 LEU 191 HB2 -0.41 0.02 0.10 -0.04 1.64 1.31 2r96A1 LEU 191 HB3 -0.22 0.14 0.10 -0.04 1.64 1.61 2r96A1 LEU 191 HG -0.11 0.04 -0.08 -0.04 1.64 1.45 2r96A1 LEU 191 HD13 -0.06 -0.02 0.03 -0.04 0.93 0.83 2r96A1 LEU 191 HD23 -0.24 -0.01 -0.03 -0.04 0.89 0.57 2r96A1 ALA 192 H -0.09 0.48 -0.32 -0.55 8.40 7.92 2r96A1 ALA 192 HA -0.04 -0.02 0.28 -0.75 4.34 3.81 2r96A1 ALA 192 HB3 -0.03 0.03 0.03 -0.04 1.41 1.40 2r96A1 VAL 193 H -0.03 0.51 -0.15 -0.55 8.24 8.02 2r96A1 VAL 193 HA -0.01 0.15 0.51 -0.75 4.13 4.02 2r96A1 VAL 193 HB -0.02 0.05 0.12 -0.04 2.12 2.23 2r96A1 VAL 193 HG13 -0.01 -0.04 -0.06 -0.04 0.97 0.82 2r96A1 VAL 193 HG23 -0.01 0.08 -0.14 -0.04 0.95 0.83 2r96A1 LYS 194 H -0.03 0.48 -0.22 -0.55 8.42 8.10 2r96A1 LYS 194 HA -0.01 -0.07 0.41 -0.75 4.32 3.91 2r96A1 LYS 194 HB2 -0.02 0.14 0.16 -0.04 1.87 2.11 2r96A1 LYS 194 HB3 -0.02 0.08 0.09 -0.04 1.79 1.90 2r96A1 LYS 194 HG2 -0.00 -0.03 0.06 -0.04 1.46 1.45 2r96A1 LYS 194 HG3 0.00 -0.07 0.03 -0.04 1.46 1.38 2r96A1 LYS 194 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 2r96A1 LYS 194 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2r96A1 LYS 194 HE2 0.02 -0.04 -0.01 -0.04 2.99 2.92 2r96A1 LYS 194 HE3 0.02 -0.03 -0.01 -0.04 2.99 2.93 2r96A1 LEU 195 H -0.02 0.53 -0.19 -0.55 8.37 8.14 2r96A1 LEU 195 HA -0.01 -0.07 0.43 -0.75 4.35 3.94 2r96A1 LEU 195 HB2 -0.03 0.03 0.13 -0.04 1.64 1.74 2r96A1 LEU 195 HB3 -0.01 0.09 0.11 -0.04 1.64 1.79 2r96A1 LEU 195 HG -0.00 0.01 0.03 -0.04 1.64 1.63 2r96A1 LEU 195 HD13 -0.01 -0.03 0.09 -0.04 0.93 0.94 2r96A1 LEU 195 HD23 -0.02 -0.01 0.06 -0.04 0.89 0.88 2r96A1 ASN 196 H -0.01 0.11 -0.23 -0.55 8.53 7.86 2r96A1 ASN 196 HA -0.00 0.02 -0.19 -0.75 4.76 3.83 2r96A1 ASN 196 HB2 -0.01 0.84 0.31 -0.04 2.88 3.98 2r96A1 ASN 196 HB3 -0.00 0.01 0.02 -0.04 2.79 2.77 2r96A1 ASN 196 HD21 0.01 0.02 0.02 -0.04 7.03 7.04 2r96A1 ASN 196 HD22 0.00 -0.05 0.01 -0.04 7.74 7.67 2r96A1 GLY 197 H -0.00 -0.04 0.08 -0.55 8.43 7.92 2r96A1 GLY 197 HA2 -0.01 0.24 0.34 -0.51 4.01 4.07 2r96A1 GLY 197 HA3 -0.01 0.20 0.24 -0.51 4.01 3.93