============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. HIS 8 0.900 72.459 5.205 -5.524 -99.200 -91.000 TYR 11 0.840 80.108 3.398 -7.797 -99.200 -91.000 TYR 28 0.840 77.514 -9.725 -7.928 -99.200 -91.000 PHE 34 1.000 81.891 -1.278 3.822 -99.200 -91.000 PHE 35 1.000 80.339 2.262 -1.994 -99.200 -91.000 PHE 37 1.000 77.357 -0.403 8.921 -99.200 -91.000 TRP 44 1.040 80.532 11.805 6.675 -99.200 -91.000 TRP6 44 1.020 78.827 12.836 8.008 -99.200 -91.000 PHE 45 1.000 82.231 10.645 -0.039 -99.200 -91.000 TRP 56 1.040 83.094 2.343 2.279 -99.200 -91.000 TRP6 56 1.020 83.100 1.316 0.114 -99.200 -91.000 PHE 63 1.000 78.785 1.834 13.379 -99.200 -91.000 TYR 66 0.840 82.374 -1.223 18.656 -99.200 -91.000 TYR 67 0.840 76.062 -2.672 13.318 -99.200 -91.000 PHE 70 1.000 73.272 -6.486 19.533 -99.200 -91.000 PHE 80 1.000 92.151 -5.772 6.610 -99.200 -91.000 TYR 82 0.840 86.380 -4.814 -1.476 -99.200 -91.000 TRP 83 1.040 90.793 -1.054 1.650 -99.200 -91.000 TRP6 83 1.020 91.781 -0.455 3.751 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f76X20 MET 1 HA 0.01 -0.04 0.14 -0.75 4.52 3.87 2f76X20 MET 1 HB2 0.00 -0.01 -0.01 -0.04 2.15 2.09 2f76X20 MET 1 HB3 0.00 -0.01 0.10 -0.04 2.03 2.08 2f76X20 MET 1 HG2 0.00 -0.01 0.05 -0.04 2.63 2.63 2f76X20 MET 1 HG3 0.01 -0.00 0.04 -0.04 2.56 2.56 2f76X20 MET 1 HE3 0.00 -0.00 0.02 -0.04 2.10 2.08 2f76X20 GLY 2 H 0.01 0.39 0.14 -0.55 8.43 8.42 2f76X20 GLY 2 HA2 0.00 0.03 0.43 -0.51 4.01 3.97 2f76X20 GLY 2 HA3 0.00 0.05 0.28 -0.51 4.01 3.84 2f76X20 GLN 3 H 0.01 0.17 0.14 -0.55 8.47 8.24 2f76X20 GLN 3 HA 0.01 0.16 0.88 -0.75 4.36 4.65 2f76X20 GLN 3 HB2 0.01 -0.00 0.12 -0.04 2.15 2.23 2f76X20 GLN 3 HB3 0.01 -0.00 -0.05 -0.04 2.02 1.94 2f76X20 GLN 3 HG2 0.01 0.04 -0.06 -0.04 2.40 2.35 2f76X20 GLN 3 HG3 0.01 -0.03 -0.15 -0.04 2.39 2.17 2f76X20 GLN 3 HE21 0.00 0.02 -0.05 -0.04 6.97 6.90 2f76X20 GLN 3 HE22 -0.00 0.00 -0.03 -0.04 7.69 7.62 2f76X20 GLU 4 H 0.02 0.21 0.13 -0.55 8.60 8.41 2f76X20 GLU 4 HA 0.01 0.18 0.91 -0.75 4.29 4.64 2f76X20 GLU 4 HB2 0.02 -0.01 0.12 -0.04 2.09 2.17 2f76X20 GLU 4 HB3 0.02 -0.00 -0.06 -0.04 1.99 1.90 2f76X20 GLU 4 HG2 0.01 0.05 -0.12 -0.04 2.34 2.23 2f76X20 GLU 4 HG3 0.01 -0.00 -0.35 -0.04 2.34 1.95 2f76X20 LEU 5 H 0.01 0.25 0.12 -0.55 8.37 8.21 2f76X20 LEU 5 HA 0.03 0.11 0.94 -0.75 4.35 4.67 2f76X20 LEU 5 HB2 0.01 0.02 -0.04 -0.04 1.64 1.59 2f76X20 LEU 5 HB3 0.01 0.03 0.12 -0.04 1.64 1.75 2f76X20 LEU 5 HG 0.01 -0.02 -0.23 -0.04 1.64 1.36 2f76X20 LEU 5 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 2f76X20 LEU 5 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 2f76X20 SER 6 H 0.04 0.20 0.22 -0.55 8.46 8.38 2f76X20 SER 6 HA 0.00 0.25 0.70 -0.75 4.49 4.69 2f76X20 SER 6 HB2 0.06 -0.05 0.14 -0.04 3.95 4.05 2f76X20 SER 6 HB3 0.06 0.20 -0.13 -0.04 3.93 4.02 2f76X20 GLN 7 H -0.09 0.28 0.16 -0.55 8.47 8.27 2f76X20 GLN 7 HA -0.05 0.09 0.39 -0.75 4.36 4.03 2f76X20 GLN 7 HB2 -0.30 0.03 0.10 -0.04 2.15 1.94 2f76X20 GLN 7 HB3 -0.15 0.06 0.05 -0.04 2.02 1.94 2f76X20 GLN 7 HG2 -0.06 0.03 0.06 -0.04 2.40 2.39 2f76X20 GLN 7 HG3 -0.08 -0.03 0.11 -0.04 2.39 2.35 2f76X20 GLN 7 HE21 -0.04 0.00 0.02 -0.04 6.97 6.91 2f76X20 GLN 7 HE22 -0.05 0.04 0.01 -0.04 7.69 7.65 2f76X20 HIS 8 H -0.19 0.06 -0.47 -0.55 8.41 7.26 2f76X20 HIS 8 HA -0.07 0.12 0.38 -0.75 4.63 4.31 2f76X20 HIS 8 HB2 -0.03 -0.04 0.03 -0.04 3.26 3.18 2f76X20 HIS 8 HB3 -0.08 0.08 -0.01 -0.04 3.20 3.15 2f76X20 HIS 8 HD2 -0.05 -0.02 -0.01 -0.04 6.97 6.85 2f76X20 HIS 8 HE1 -0.14 0.07 -0.02 -0.04 7.75 7.61 2f76X20 GLU 9 H 0.10 0.24 -0.12 -0.55 8.60 8.27 2f76X20 GLU 9 HA 0.10 0.06 0.44 -0.75 4.29 4.14 2f76X20 GLU 9 HB2 0.06 0.09 0.21 -0.04 2.09 2.40 2f76X20 GLU 9 HB3 0.07 0.02 0.05 -0.04 1.99 2.08 2f76X20 GLU 9 HG2 0.06 0.10 0.13 -0.04 2.34 2.58 2f76X20 GLU 9 HG3 0.08 0.00 0.06 -0.04 2.34 2.45 2f76X20 ARG 10 H 0.04 0.25 -0.24 -0.55 8.46 7.96 2f76X20 ARG 10 HA 0.04 0.05 0.43 -0.75 4.34 4.11 2f76X20 ARG 10 HB2 0.02 0.12 0.15 -0.04 1.90 2.14 2f76X20 ARG 10 HB3 0.02 0.01 0.02 -0.04 1.80 1.81 2f76X20 ARG 10 HG2 0.02 0.01 -0.00 -0.04 1.67 1.66 2f76X20 ARG 10 HG3 0.02 0.00 -0.01 -0.04 1.67 1.64 2f76X20 ARG 10 HD2 -0.01 -0.03 -0.03 -0.04 3.22 3.11 2f76X20 ARG 10 HD3 0.01 0.03 -0.01 -0.04 3.22 3.20 2f76X20 TYR 11 H 0.12 0.49 -0.21 -0.55 8.29 8.14 2f76X20 TYR 11 HA -0.04 0.03 0.41 -0.75 4.56 4.21 2f76X20 TYR 11 HB2 -0.11 0.02 0.12 -0.04 3.06 3.04 2f76X20 TYR 11 HB3 -0.11 0.18 0.21 -0.04 2.98 3.22 2f76X20 TYR 11 HD2 -0.19 0.01 -0.05 -0.04 7.15 6.87 2f76X20 TYR 11 HE2 -0.16 0.01 -0.04 -0.04 6.85 6.62 2f76X20 VAL 12 H 0.12 0.46 -0.12 -0.55 8.24 8.15 2f76X20 VAL 12 HA -0.03 0.04 0.42 -0.75 4.13 3.80 2f76X20 VAL 12 HB 0.15 0.11 0.13 -0.04 2.12 2.46 2f76X20 VAL 12 HG13 0.10 0.03 -0.05 -0.04 0.97 1.02 2f76X20 VAL 12 HG23 0.22 -0.02 -0.08 -0.04 0.95 1.03 2f76X20 GLU 13 H 0.04 0.42 -0.24 -0.55 8.60 8.27 2f76X20 GLU 13 HA 0.05 -0.02 0.39 -0.75 4.29 3.96 2f76X20 GLU 13 HB2 0.04 0.21 0.19 -0.04 2.09 2.50 2f76X20 GLU 13 HB3 0.08 -0.03 0.04 -0.04 1.99 2.03 2f76X20 GLU 13 HG2 0.26 -0.06 0.06 -0.04 2.34 2.56 2f76X20 GLU 13 HG3 0.13 0.19 0.13 -0.04 2.34 2.75 2f76X20 GLN 14 H -0.08 0.43 -0.38 -0.55 8.47 7.89 2f76X20 GLN 14 HA -0.04 0.02 0.47 -0.75 4.36 4.06 2f76X20 GLN 14 HB2 -0.23 0.22 0.20 -0.04 2.15 2.31 2f76X20 GLN 14 HB3 -0.09 -0.04 0.04 -0.04 2.02 1.88 2f76X20 GLN 14 HG2 -0.02 -0.05 0.04 -0.04 2.40 2.33 2f76X20 GLN 14 HG3 -0.04 0.24 0.10 -0.04 2.39 2.66 2f76X20 GLN 14 HE21 -0.00 -0.01 0.00 -0.04 6.97 6.92 2f76X20 GLN 14 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64 2f76X20 LEU 15 H -0.21 0.40 -0.07 -0.55 8.37 7.95 2f76X20 LEU 15 HA -0.04 0.03 0.44 -0.75 4.35 4.02 2f76X20 LEU 15 HB2 -0.02 0.09 0.17 -0.04 1.64 1.83 2f76X20 LEU 15 HB3 0.08 -0.04 0.02 -0.04 1.64 1.66 2f76X20 LEU 15 HG -0.52 0.15 0.11 -0.04 1.64 1.33 2f76X20 LEU 15 HD13 0.12 -0.02 -0.03 -0.04 0.93 0.96 2f76X20 LEU 15 HD23 -0.01 -0.01 -0.00 -0.04 0.89 0.82 2f76X20 LYS 16 H -0.07 0.71 -0.10 -0.55 8.42 8.41 2f76X20 LYS 16 HA -0.10 0.00 0.35 -0.75 4.32 3.82 2f76X20 LYS 16 HB2 -0.15 0.10 0.17 -0.04 1.87 1.94 2f76X20 LYS 16 HB3 -0.30 -0.01 -0.01 -0.04 1.79 1.42 2f76X20 LYS 16 HG2 -0.28 -0.03 0.00 -0.04 1.46 1.11 2f76X20 LYS 16 HG3 -0.14 0.10 0.02 -0.04 1.46 1.40 2f76X20 LYS 16 HD2 -0.29 -0.01 -0.11 -0.04 1.69 1.24 2f76X20 LYS 16 HD3 -1.23 -0.01 0.01 -0.04 1.68 0.41 2f76X20 LYS 16 HE2 -0.24 -0.00 0.10 -0.04 2.99 2.81 2f76X20 LYS 16 HE3 -0.05 -0.05 -0.01 -0.04 2.99 2.83 2f76X20 GLN 17 H -0.04 0.56 -0.14 -0.55 8.47 8.30 2f76X20 GLN 17 HA -0.00 0.04 0.47 -0.75 4.36 4.11 2f76X20 GLN 17 HB2 -0.00 0.07 0.22 -0.04 2.15 2.40 2f76X20 GLN 17 HB3 0.01 -0.03 0.04 -0.04 2.02 2.00 2f76X20 GLN 17 HG2 0.02 0.12 0.15 -0.04 2.40 2.65 2f76X20 GLN 17 HG3 0.03 -0.04 0.04 -0.04 2.39 2.38 2f76X20 GLN 17 HE21 0.11 -0.03 -0.02 -0.04 6.97 6.98 2f76X20 GLN 17 HE22 0.09 -0.01 -0.01 -0.04 7.69 7.73 2f76X20 ALA 18 H -0.01 0.61 0.03 -0.55 8.40 8.47 2f76X20 ALA 18 HA 0.01 0.03 0.43 -0.75 4.34 4.05 2f76X20 ALA 18 HB3 0.00 0.06 0.10 -0.04 1.41 1.53 2f76X20 LEU 19 H 0.01 0.67 -0.10 -0.55 8.37 8.41 2f76X20 LEU 19 HA 0.05 0.05 0.48 -0.75 4.35 4.16 2f76X20 LEU 19 HB2 0.06 0.14 0.08 -0.04 1.64 1.88 2f76X20 LEU 19 HB3 0.14 -0.09 0.02 -0.04 1.64 1.66 2f76X20 LEU 19 HG 0.07 0.02 0.12 -0.04 1.64 1.81 2f76X20 LEU 19 HD13 0.22 -0.04 -0.06 -0.04 0.93 1.00 2f76X20 LEU 19 HD23 0.09 -0.02 -0.04 -0.04 0.89 0.88 2f76X20 LYS 20 H 0.00 0.35 -0.43 -0.55 8.42 7.79 2f76X20 LYS 20 HA 0.01 0.17 0.60 -0.75 4.32 4.35 2f76X20 LYS 20 HB2 -0.01 0.14 0.40 -0.04 1.87 2.37 2f76X20 LYS 20 HB3 0.01 -0.10 0.04 -0.04 1.79 1.70 2f76X20 LYS 20 HG2 -0.01 0.07 0.22 -0.04 1.46 1.69 2f76X20 LYS 20 HG3 -0.05 -0.01 0.17 -0.04 1.46 1.52 2f76X20 LYS 20 HD2 -0.03 -0.04 -0.18 -0.04 1.69 1.40 2f76X20 LYS 20 HD3 0.01 -0.05 0.02 -0.04 1.68 1.62 2f76X20 LYS 20 HE2 -0.01 -0.02 0.04 -0.04 2.99 2.95 2f76X20 LYS 20 HE3 -0.17 -0.05 -0.01 -0.04 2.99 2.72 2f76X20 THR 21 H 0.01 0.44 -0.20 -0.55 8.28 7.98 2f76X20 THR 21 HA 0.01 0.03 0.44 -0.75 4.39 4.11 2f76X20 THR 21 HB 0.01 -0.05 0.12 -0.04 4.32 4.36 2f76X20 THR 21 HG23 0.01 -0.02 0.06 -0.04 1.22 1.23 2f76X20 ARG 22 H 0.02 0.28 -0.79 -0.55 8.46 7.42 2f76X20 ARG 22 HA 0.01 0.11 0.63 -0.75 4.34 4.33 2f76X20 ARG 22 HB2 0.03 0.12 0.08 -0.04 1.90 2.09 2f76X20 ARG 22 HB3 0.01 -0.04 0.12 -0.04 1.80 1.85 2f76X20 ARG 22 HG2 0.01 -0.01 -0.05 -0.04 1.67 1.58 2f76X20 ARG 22 HG3 0.02 0.18 0.10 -0.04 1.67 1.94 2f76X20 ARG 22 HD2 0.03 -0.07 -0.01 -0.04 3.22 3.13 2f76X20 ARG 22 HD3 0.01 -0.02 0.00 -0.04 3.22 3.18 2f76X20 GLY 23 H 0.02 0.40 -0.27 -0.55 8.43 8.02 2f76X20 GLY 23 HA2 0.01 0.01 0.24 -0.51 4.01 3.76 2f76X20 GLY 23 HA3 0.01 0.14 0.85 -0.51 4.01 4.50 2f76X20 VAL 24 H 0.03 0.25 0.20 -0.55 8.24 8.18 2f76X20 VAL 24 HA 0.08 0.09 0.80 -0.75 4.13 4.34 2f76X20 VAL 24 HB 0.06 0.07 -0.33 -0.04 2.12 1.89 2f76X20 VAL 24 HG13 0.04 -0.04 -0.19 -0.04 0.97 0.73 2f76X20 VAL 24 HG23 0.20 -0.00 -0.10 -0.04 0.95 1.00 2f76X20 LYS 25 H 0.04 0.20 0.03 -0.55 8.42 8.14 2f76X20 LYS 25 HA -0.01 0.16 0.82 -0.75 4.32 4.53 2f76X20 LYS 25 HB2 0.02 0.00 0.09 -0.04 1.87 1.94 2f76X20 LYS 25 HB3 0.02 -0.03 0.03 -0.04 1.79 1.76 2f76X20 LYS 25 HG2 0.01 0.07 -0.04 -0.04 1.46 1.46 2f76X20 LYS 25 HG3 0.02 -0.02 -0.69 -0.04 1.46 0.72 2f76X20 LYS 25 HD2 0.02 -0.01 -0.08 -0.04 1.69 1.58 2f76X20 LYS 25 HD3 0.02 -0.04 -0.04 -0.04 1.68 1.57 2f76X20 LYS 25 HE2 0.02 0.00 -0.05 -0.04 2.99 2.92 2f76X20 LYS 25 HE3 0.01 0.05 -0.10 -0.04 2.99 2.91 2f76X20 VAL 26 H -0.06 0.27 0.04 -0.55 8.24 7.94 2f76X20 VAL 26 HA -0.00 0.17 0.78 -0.75 4.13 4.32 2f76X20 VAL 26 HB -0.05 -0.06 0.05 -0.04 2.12 2.02 2f76X20 VAL 26 HG13 0.02 0.00 -0.23 -0.04 0.97 0.73 2f76X20 VAL 26 HG23 -0.22 0.02 -0.15 -0.04 0.95 0.56 2f76X20 LYS 27 H 0.01 0.13 0.12 -0.55 8.42 8.13 2f76X20 LYS 27 HA 0.10 0.10 0.40 -0.75 4.32 4.17 2f76X20 LYS 27 HB2 0.04 -0.02 0.10 -0.04 1.87 1.95 2f76X20 LYS 27 HB3 0.08 -0.04 0.09 -0.04 1.79 1.88 2f76X20 LYS 27 HG2 0.05 0.06 0.07 -0.04 1.46 1.60 2f76X20 LYS 27 HG3 0.03 -0.00 0.12 -0.04 1.46 1.57 2f76X20 LYS 27 HD2 0.04 0.01 0.03 -0.04 1.69 1.72 2f76X20 LYS 27 HD3 0.05 0.01 0.03 -0.04 1.68 1.72 2f76X20 LYS 27 HE2 0.03 0.02 0.02 -0.04 2.99 3.03 2f76X20 LYS 27 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 2f76X20 TYR 28 H 0.31 0.19 0.21 -0.55 8.29 8.45 2f76X20 TYR 28 HA 0.01 0.16 0.43 -0.75 4.56 4.41 2f76X20 TYR 28 HB2 0.02 -0.02 0.20 -0.04 3.06 3.23 2f76X20 TYR 28 HB3 0.03 0.02 -0.00 -0.04 2.98 2.99 2f76X20 TYR 28 HD2 0.02 -0.04 0.06 -0.04 7.15 7.15 2f76X20 TYR 28 HE2 0.01 0.02 0.02 -0.04 6.85 6.86 2f76X20 ALA 29 H 0.16 0.12 -0.08 -0.55 8.40 8.06 2f76X20 ALA 29 HA 0.14 0.03 0.38 -0.75 4.34 4.14 2f76X20 ALA 29 HB3 0.10 0.05 0.03 -0.04 1.41 1.55 2f76X20 ASP 30 H 0.06 0.09 -0.75 -0.55 8.40 7.26 2f76X20 ASP 30 HA 0.06 0.13 0.33 -0.75 4.63 4.40 2f76X20 ASP 30 HB2 -0.00 -0.14 0.07 -0.04 2.71 2.60 2f76X20 ASP 30 HB3 -0.07 0.08 0.02 -0.04 2.70 2.69 2f76X20 LEU 31 H 0.00 0.30 -0.16 -0.55 8.37 7.97 2f76X20 LEU 31 HA 0.22 0.10 0.53 -0.75 4.35 4.44 2f76X20 LEU 31 HB2 -0.02 0.07 0.11 -0.04 1.64 1.75 2f76X20 LEU 31 HB3 0.22 -0.01 -0.07 -0.04 1.64 1.74 2f76X20 LEU 31 HG -0.42 -0.03 -0.08 -0.04 1.64 1.07 2f76X20 LEU 31 HD13 -0.29 0.01 -0.08 -0.04 0.93 0.54 2f76X20 LEU 31 HD23 0.14 -0.00 -0.03 -0.04 0.89 0.96 2f76X20 LEU 32 H 0.15 0.41 -0.01 -0.55 8.37 8.38 2f76X20 LEU 32 HA 0.24 0.04 0.40 -0.75 4.35 4.28 2f76X20 LEU 32 HB2 0.16 0.04 0.09 -0.04 1.64 1.89 2f76X20 LEU 32 HB3 0.15 -0.05 0.11 -0.04 1.64 1.81 2f76X20 LEU 32 HG 0.12 0.02 -0.10 -0.04 1.64 1.64 2f76X20 LEU 32 HD13 0.13 -0.01 0.00 -0.04 0.93 1.00 2f76X20 LEU 32 HD23 0.10 0.00 -0.04 -0.04 0.89 0.91 2f76X20 LYS 33 H 0.18 0.55 -0.00 -0.55 8.42 8.59 2f76X20 LYS 33 HA 0.17 0.02 0.42 -0.75 4.32 4.17 2f76X20 LYS 33 HB2 0.18 0.23 0.09 -0.04 1.87 2.33 2f76X20 LYS 33 HB3 0.18 -0.04 0.02 -0.04 1.79 1.91 2f76X20 LYS 33 HG2 0.13 -0.10 0.20 -0.04 1.46 1.65 2f76X20 LYS 33 HG3 0.11 -0.04 0.03 -0.04 1.46 1.52 2f76X20 LYS 33 HD2 0.11 0.04 0.02 -0.04 1.69 1.81 2f76X20 LYS 33 HD3 0.11 -0.06 -0.08 -0.04 1.68 1.61 2f76X20 LYS 33 HE2 0.09 -0.08 0.01 -0.04 2.99 2.97 2f76X20 LYS 33 HE3 0.08 0.02 0.01 -0.04 2.99 3.05 2f76X20 PHE 34 H 0.34 0.37 -0.34 -0.55 8.34 8.16 2f76X20 PHE 34 HA 0.19 0.03 0.39 -0.75 4.62 4.48 2f76X20 PHE 34 HB2 0.04 0.13 0.22 -0.04 3.15 3.49 2f76X20 PHE 34 HB3 0.15 0.01 0.26 -0.04 3.06 3.43 2f76X20 PHE 34 HD2 -0.13 -0.02 0.05 -0.04 7.28 7.13 2f76X20 PHE 34 HE2 -0.77 -0.03 -0.05 -0.04 7.38 6.49 2f76X20 PHE 34 HZ -0.68 0.12 -0.06 -0.04 7.32 6.67 2f76X20 PHE 35 H 0.40 0.71 -0.15 -0.55 8.34 8.75 2f76X20 PHE 35 HA -0.20 -0.00 0.40 -0.75 4.62 4.07 2f76X20 PHE 35 HB2 0.12 0.24 0.20 -0.04 3.15 3.67 2f76X20 PHE 35 HB3 -0.07 -0.02 -0.03 -0.04 3.06 2.90 2f76X20 PHE 35 HD2 -0.21 -0.01 0.04 -0.04 7.28 7.06 2f76X20 PHE 35 HE2 -0.38 0.01 -0.02 -0.04 7.38 6.94 2f76X20 PHE 35 HZ -0.47 -0.01 -0.02 -0.04 7.32 6.77 2f76X20 ASP 36 H 0.22 0.39 -0.41 -0.55 8.40 8.06 2f76X20 ASP 36 HA -0.01 0.02 0.45 -0.75 4.63 4.34 2f76X20 ASP 36 HB2 0.11 0.18 0.13 -0.04 2.71 3.08 2f76X20 ASP 36 HB3 0.00 -0.04 0.03 -0.04 2.70 2.65 2f76X20 PHE 37 H 0.31 0.35 -0.44 -0.55 8.34 8.00 2f76X20 PHE 37 HA -0.01 0.02 0.40 -0.75 4.62 4.28 2f76X20 PHE 37 HB2 0.24 0.04 0.14 -0.04 3.15 3.53 2f76X20 PHE 37 HB3 0.33 0.06 0.18 -0.04 3.06 3.58 2f76X20 PHE 37 HD2 0.02 0.00 -0.29 -0.04 7.28 6.97 2f76X20 PHE 37 HE2 -0.60 -0.01 -0.08 -0.04 7.38 6.65 2f76X20 PHE 37 HZ -1.56 0.00 -0.04 -0.04 7.32 5.67 2f76X20 VAL 38 H 0.24 0.39 -0.02 -0.55 8.24 8.30 2f76X20 VAL 38 HA 0.17 0.02 0.46 -0.75 4.13 4.03 2f76X20 VAL 38 HB 0.30 -0.04 0.12 -0.04 2.12 2.46 2f76X20 VAL 38 HG13 -0.44 0.03 0.06 -0.04 0.97 0.57 2f76X20 VAL 38 HG23 0.09 0.06 0.04 -0.04 0.95 1.09 2f76X20 LYS 39 H -0.06 0.36 -0.17 -0.55 8.42 8.00 2f76X20 LYS 39 HA -0.20 0.23 0.21 -0.75 4.32 3.81 2f76X20 LYS 39 HB2 -0.10 0.03 0.14 -0.04 1.87 1.90 2f76X20 LYS 39 HB3 -0.16 -0.07 -0.05 -0.04 1.79 1.46 2f76X20 LYS 39 HG2 -0.11 0.02 0.04 -0.04 1.46 1.37 2f76X20 LYS 39 HG3 -0.07 0.05 0.09 -0.04 1.46 1.49 2f76X20 LYS 39 HD2 -0.16 -0.02 -0.12 -0.04 1.69 1.35 2f76X20 LYS 39 HD3 -0.22 -0.06 -0.03 -0.04 1.68 1.33 2f76X20 LYS 39 HE2 -0.20 0.03 -0.01 -0.04 2.99 2.77 2f76X20 LYS 39 HE3 -0.37 -0.00 -0.01 -0.04 2.99 2.57 2f76X20 ASP 40 H -0.14 0.45 -0.42 -0.55 8.40 7.74 2f76X20 ASP 40 HA -0.17 -0.03 0.38 -0.75 4.63 4.05 2f76X20 ASP 40 HB2 -0.26 0.16 0.23 -0.04 2.71 2.79 2f76X20 ASP 40 HB3 -0.22 -0.09 -0.02 -0.04 2.70 2.33 2f76X20 THR 41 H -0.26 0.37 -0.15 -0.55 8.28 7.69 2f76X20 THR 41 HA -0.21 0.11 0.75 -0.75 4.39 4.29 2f76X20 THR 41 HB -0.12 -0.07 0.09 -0.04 4.32 4.18 2f76X20 THR 41 HG23 -0.41 0.02 -0.03 -0.04 1.22 0.76 2f76X20 CYS 42 H -0.29 0.51 -0.17 -0.55 8.50 8.00 2f76X20 CYS 42 HA -1.32 0.07 0.84 -0.75 4.58 3.42 2f76X20 CYS 42 HB2 -0.12 -0.04 -0.00 -0.04 2.97 2.77 2f76X20 CYS 42 HB3 -0.11 -0.02 0.17 -0.04 2.97 2.96 2f76X20 PRO 43 HA -0.30 0.08 0.54 -0.51 4.44 4.24 2f76X20 PRO 43 HB2 -0.22 -0.07 0.07 -0.04 2.28 2.02 2f76X20 PRO 43 HB3 -0.26 0.10 0.12 -0.04 2.02 1.93 2f76X20 PRO 43 HG2 -0.35 -0.05 -0.02 -0.04 2.03 1.56 2f76X20 PRO 43 HG3 -0.34 0.05 0.01 -0.04 2.03 1.71 2f76X20 PRO 43 HD2 -2.00 0.01 0.11 -0.04 3.68 1.77 2f76X20 PRO 43 HD3 -0.75 0.24 -0.20 -0.04 3.65 2.91 2f76X20 TRP 44 H -1.23 0.02 -0.58 -0.55 7.97 5.62 2f76X20 TRP 44 HA -1.06 0.18 0.77 -0.75 4.62 3.76 2f76X20 TRP 44 HB2 -0.35 -0.20 0.14 -0.04 3.23 2.78 2f76X20 TRP 44 HB3 -0.29 0.03 -0.02 -0.04 3.23 2.90 2f76X20 TRP 44 HD1 -0.07 0.03 -0.51 -0.04 7.22 6.64 2f76X20 TRP 44 HE1 0.01 0.01 -0.04 -0.04 10.20 10.14 2f76X20 TRP 44 HE3 -0.11 -0.02 -0.04 -0.04 7.59 7.38 2f76X20 TRP 44 HZ2 0.00 0.01 0.05 -0.04 7.44 7.46 2f76X20 TRP 44 HZ3 -0.05 -0.01 0.01 -0.04 7.13 7.03 2f76X20 TRP 44 HH2 -0.02 0.00 0.04 -0.04 7.19 7.17 2f76X20 PHE 45 H -0.20 0.07 0.01 -0.55 8.34 7.66 2f76X20 PHE 45 HA 0.28 0.07 0.33 -0.75 4.62 4.54 2f76X20 PHE 45 HB2 0.09 -0.04 0.13 -0.04 3.15 3.30 2f76X20 PHE 45 HB3 0.07 0.12 0.15 -0.04 3.06 3.36 2f76X20 PHE 45 HD2 -0.00 0.09 -0.19 -0.04 7.28 7.14 2f76X20 PHE 45 HE2 -0.03 0.01 -0.08 -0.04 7.38 7.24 2f76X20 PHE 45 HZ -0.02 -0.01 -0.03 -0.04 7.32 7.21 2f76X20 PRO 46 HA 0.08 0.04 0.43 -0.51 4.44 4.47 2f76X20 PRO 46 HB2 -0.01 0.03 -0.00 -0.04 2.28 2.25 2f76X20 PRO 46 HB3 -0.05 0.03 0.10 -0.04 2.02 2.06 2f76X20 PRO 46 HG2 -0.29 0.07 0.06 -0.04 2.03 1.83 2f76X20 PRO 46 HG3 -0.24 0.03 0.09 -0.04 2.03 1.87 2f76X20 PRO 46 HD2 0.14 0.16 0.10 -0.04 3.68 4.04 2f76X20 PRO 46 HD3 0.05 -0.05 0.14 -0.04 3.65 3.75 2f76X20 GLN 47 H 0.07 0.20 0.22 -0.55 8.47 8.41 2f76X20 GLN 47 HA 0.07 0.01 0.37 -0.75 4.36 4.06 2f76X20 GLN 47 HB2 0.13 0.15 -0.38 -0.04 2.15 2.01 2f76X20 GLN 47 HB3 0.09 -0.04 -0.10 -0.04 2.02 1.93 2f76X20 GLN 47 HG2 0.10 0.16 0.26 -0.04 2.40 2.88 2f76X20 GLN 47 HG3 0.11 -0.05 0.11 -0.04 2.39 2.51 2f76X20 GLN 47 HE21 0.07 0.04 -0.00 -0.04 6.97 7.04 2f76X20 GLN 47 HE22 0.06 0.00 -0.04 -0.04 7.69 7.68 2f76X20 GLU 48 H 0.05 0.20 0.09 -0.55 8.60 8.41 2f76X20 GLU 48 HA 0.05 0.06 0.53 -0.75 4.29 4.16 2f76X20 GLU 48 HB2 0.03 0.16 -0.15 -0.04 2.09 2.10 2f76X20 GLU 48 HB3 0.03 -0.01 -0.00 -0.04 1.99 1.96 2f76X20 GLU 48 HG2 0.02 0.00 -0.02 -0.04 2.34 2.31 2f76X20 GLU 48 HG3 0.03 0.01 -0.13 -0.04 2.34 2.21 2f76X20 GLY 49 H 0.04 0.20 0.09 -0.55 8.43 8.21 2f76X20 GLY 49 HA2 0.03 0.04 0.37 -0.51 4.01 3.94 2f76X20 GLY 49 HA3 0.03 0.19 0.73 -0.51 4.01 4.45 2f76X20 THR 50 H 0.05 0.06 -0.51 -0.55 8.28 7.33 2f76X20 THR 50 HA 0.05 0.22 0.79 -0.75 4.39 4.70 2f76X20 THR 50 HB 0.08 -0.04 0.07 -0.04 4.32 4.39 2f76X20 THR 50 HG23 0.05 0.07 -0.25 -0.04 1.22 1.05 2f76X20 ILE 51 H 0.08 0.17 0.09 -0.55 8.25 8.05 2f76X20 ILE 51 HA 0.09 0.06 0.35 -0.75 4.18 3.92 2f76X20 ILE 51 HB 0.20 0.02 0.13 -0.04 1.89 2.20 2f76X20 ILE 51 HG12 0.10 0.02 0.04 -0.04 1.49 1.60 2f76X20 ILE 51 HG13 0.07 0.04 0.07 -0.04 1.21 1.36 2f76X20 ILE 51 HG23 0.21 -0.08 -0.07 -0.04 0.93 0.96 2f76X20 ILE 51 HD13 0.06 0.03 0.06 -0.04 0.88 0.99 2f76X20 ASP 52 H 0.09 0.17 0.19 -0.55 8.40 8.30 2f76X20 ASP 52 HA 0.10 0.16 0.43 -0.75 4.63 4.56 2f76X20 ASP 52 HB2 0.07 0.05 0.11 -0.04 2.71 2.89 2f76X20 ASP 52 HB3 0.06 -0.05 0.09 -0.04 2.70 2.76 2f76X20 ILE 53 H 0.13 0.07 -0.15 -0.55 8.25 7.75 2f76X20 ILE 53 HA 0.20 0.13 0.41 -0.75 4.18 4.16 2f76X20 ILE 53 HB 0.21 -0.01 -0.00 -0.04 1.89 2.04 2f76X20 ILE 53 HG12 0.35 0.05 0.02 -0.04 1.49 1.86 2f76X20 ILE 53 HG13 0.16 -0.03 0.01 -0.04 1.21 1.31 2f76X20 ILE 53 HG23 -0.08 0.00 -0.06 -0.04 0.93 0.75 2f76X20 ILE 53 HD13 0.23 0.02 -0.01 -0.04 0.88 1.07 2f76X20 LYS 54 H 0.13 0.21 -0.70 -0.55 8.42 7.51 2f76X20 LYS 54 HA -0.12 0.00 0.26 -0.75 4.32 3.71 2f76X20 LYS 54 HB2 0.21 -0.01 0.06 -0.04 1.87 2.09 2f76X20 LYS 54 HB3 0.11 0.08 -0.02 -0.04 1.79 1.91 2f76X20 LYS 54 HG2 0.14 0.00 -0.09 -0.04 1.46 1.47 2f76X20 LYS 54 HG3 0.48 -0.03 0.02 -0.04 1.46 1.89 2f76X20 LYS 54 HD2 0.18 -0.06 -0.00 -0.04 1.69 1.76 2f76X20 LYS 54 HD3 0.13 0.03 -0.06 -0.04 1.68 1.74 2f76X20 LYS 54 HE2 0.16 0.01 -0.04 -0.04 2.99 3.08 2f76X20 LYS 54 HE3 0.24 -0.01 -0.02 -0.04 2.99 3.16 2f76X20 ARG 55 H 0.08 0.35 -0.32 -0.55 8.46 8.01 2f76X20 ARG 55 HA 0.06 0.03 0.41 -0.75 4.34 4.09 2f76X20 ARG 55 HB2 0.12 0.05 0.10 -0.04 1.90 2.13 2f76X20 ARG 55 HB3 0.19 0.11 0.05 -0.04 1.80 2.10 2f76X20 ARG 55 HG2 0.22 -0.02 -0.20 -0.04 1.67 1.63 2f76X20 ARG 55 HG3 0.14 -0.07 0.04 -0.04 1.67 1.73 2f76X20 ARG 55 HD2 0.22 -0.02 -0.10 -0.04 3.22 3.28 2f76X20 ARG 55 HD3 0.19 -0.08 -0.03 -0.04 3.22 3.26 2f76X20 TRP 56 H 0.19 0.21 -0.22 -0.55 7.97 7.61 2f76X20 TRP 56 HA -0.02 0.10 0.41 -0.75 4.62 4.36 2f76X20 TRP 56 HB2 -0.09 0.06 0.12 -0.04 3.23 3.28 2f76X20 TRP 56 HB3 -0.21 0.07 0.21 -0.04 3.23 3.26 2f76X20 TRP 56 HD1 -0.21 -0.03 0.11 -0.04 7.22 7.06 2f76X20 TRP 56 HE1 -1.95 0.04 -0.10 -0.04 10.20 8.15 2f76X20 TRP 56 HE3 -0.25 -0.03 0.00 -0.04 7.59 7.27 2f76X20 TRP 56 HZ2 -1.40 -0.01 -0.13 -0.04 7.44 5.85 2f76X20 TRP 56 HZ3 -0.15 -0.02 -0.03 -0.04 7.13 6.89 2f76X20 TRP 56 HH2 -0.74 -0.03 -0.02 -0.04 7.19 6.36 2f76X20 ARG 57 H -0.43 0.58 -0.06 -0.55 8.46 8.00 2f76X20 ARG 57 HA -0.53 0.02 0.38 -0.75 4.34 3.45 2f76X20 ARG 57 HB2 -1.75 0.09 -0.01 -0.04 1.90 0.19 2f76X20 ARG 57 HB3 -1.14 -0.04 0.02 -0.04 1.80 0.60 2f76X20 ARG 57 HG2 -1.06 0.32 0.03 -0.04 1.67 0.92 2f76X20 ARG 57 HG3 -3.29 -0.03 -0.06 -0.04 1.67 -1.76 2f76X20 ARG 57 HD2 -0.90 0.00 -0.04 -0.04 3.22 2.24 2f76X20 ARG 57 HD3 -1.38 -0.04 -0.11 -0.04 3.22 1.65 2f76X20 ARG 58 H -0.26 0.44 -0.38 -0.55 8.46 7.71 2f76X20 ARG 58 HA -0.08 -0.02 0.38 -0.75 4.34 3.87 2f76X20 ARG 58 HB2 0.00 0.17 0.24 -0.04 1.90 2.26 2f76X20 ARG 58 HB3 0.04 -0.04 -0.02 -0.04 1.80 1.73 2f76X20 ARG 58 HG2 0.03 -0.07 0.03 -0.04 1.67 1.62 2f76X20 ARG 58 HG3 -0.08 0.12 0.06 -0.04 1.67 1.73 2f76X20 ARG 58 HD2 0.04 -0.01 -0.17 -0.04 3.22 3.04 2f76X20 ARG 58 HD3 0.05 -0.02 -0.03 -0.04 3.22 3.18 2f76X20 VAL 59 H 0.10 0.55 -0.18 -0.55 8.24 8.16 2f76X20 VAL 59 HA 0.18 0.00 0.43 -0.75 4.13 3.99 2f76X20 VAL 59 HB 0.34 0.15 0.17 -0.04 2.12 2.73 2f76X20 VAL 59 HG13 0.42 -0.01 -0.07 -0.04 0.97 1.27 2f76X20 VAL 59 HG23 0.25 0.02 0.07 -0.04 0.95 1.24 2f76X20 GLY 60 H 0.14 0.41 -0.20 -0.55 8.43 8.24 2f76X20 GLY 60 HA2 -0.24 0.02 0.38 -0.51 4.01 3.66 2f76X20 GLY 60 HA3 -0.46 0.05 0.28 -0.51 4.01 3.37 2f76X20 ASP 61 H -0.15 0.73 -0.06 -0.55 8.40 8.38 2f76X20 ASP 61 HA -0.10 -0.01 0.37 -0.75 4.63 4.14 2f76X20 ASP 61 HB2 -0.01 0.11 0.15 -0.04 2.71 2.92 2f76X20 ASP 61 HB3 0.03 -0.05 0.01 -0.04 2.70 2.65 2f76X20 CYS 62 H -0.00 0.60 -0.23 -0.55 8.50 8.32 2f76X20 CYS 62 HA -0.02 0.02 0.47 -0.75 4.58 4.29 2f76X20 CYS 62 HB2 0.06 0.15 0.25 -0.04 2.97 3.39 2f76X20 CYS 62 HB3 0.02 -0.04 0.02 -0.04 2.97 2.93 2f76X20 PHE 63 H 0.14 0.73 0.11 -0.55 8.34 8.76 2f76X20 PHE 63 HA 0.19 -0.02 0.41 -0.75 4.62 4.45 2f76X20 PHE 63 HB2 -0.14 0.28 0.17 -0.04 3.15 3.42 2f76X20 PHE 63 HB3 -0.49 -0.03 -0.05 -0.04 3.06 2.45 2f76X20 PHE 63 HD2 -0.02 -0.00 0.05 -0.04 7.28 7.26 2f76X20 PHE 63 HE2 0.15 0.00 -0.00 -0.04 7.38 7.49 2f76X20 PHE 63 HZ 0.05 0.01 -0.00 -0.04 7.32 7.33 2f76X20 GLN 64 H -0.07 0.48 -0.50 -0.55 8.47 7.84 2f76X20 GLN 64 HA -0.02 0.00 0.42 -0.75 4.36 4.00 2f76X20 GLN 64 HB2 -0.21 0.05 0.08 -0.04 2.15 2.03 2f76X20 GLN 64 HB3 -0.11 0.05 0.18 -0.04 2.02 2.11 2f76X20 GLN 64 HG2 -0.05 -0.05 -0.38 -0.04 2.40 1.88 2f76X20 GLN 64 HG3 -0.04 0.09 0.08 -0.04 2.39 2.47 2f76X20 GLN 64 HE21 -0.06 0.05 -0.04 -0.04 6.97 6.88 2f76X20 GLN 64 HE22 -0.05 -0.17 0.03 -0.04 7.69 7.46 2f76X20 ASP 65 H -0.07 0.49 -0.21 -0.55 8.40 8.06 2f76X20 ASP 65 HA -0.09 -0.02 0.43 -0.75 4.63 4.20 2f76X20 ASP 65 HB2 -0.19 0.03 0.19 -0.04 2.71 2.70 2f76X20 ASP 65 HB3 -0.48 0.15 0.22 -0.04 2.70 2.55 2f76X20 TYR 66 H -0.04 0.36 -0.14 -0.55 8.29 7.92 2f76X20 TYR 66 HA 0.12 0.04 0.48 -0.75 4.56 4.44 2f76X20 TYR 66 HB2 0.23 0.09 0.14 -0.04 3.06 3.47 2f76X20 TYR 66 HB3 0.16 -0.03 0.03 -0.04 2.98 3.10 2f76X20 TYR 66 HD2 -0.07 0.03 -0.00 -0.04 7.15 7.07 2f76X20 TYR 66 HE2 -0.07 -0.02 -0.03 -0.04 6.85 6.69 2f76X20 TYR 67 H 0.53 0.72 -0.03 -0.55 8.29 8.96 2f76X20 TYR 67 HA 0.28 -0.03 0.44 -0.75 4.56 4.49 2f76X20 TYR 67 HB2 0.19 0.14 0.15 -0.04 3.06 3.50 2f76X20 TYR 67 HB3 0.19 0.23 0.01 -0.04 2.98 3.37 2f76X20 TYR 67 HD2 0.38 -0.09 -0.06 -0.04 7.15 7.34 2f76X20 TYR 67 HE2 0.30 -0.03 -0.02 -0.04 6.85 7.06 2f76X20 ASN 68 H 0.20 0.79 -0.12 -0.55 8.53 8.85 2f76X20 ASN 68 HA 0.11 0.07 0.24 -0.75 4.76 4.42 2f76X20 ASN 68 HB2 0.04 0.12 0.19 -0.04 2.88 3.19 2f76X20 ASN 68 HB3 0.03 -0.10 -0.03 -0.04 2.79 2.64 2f76X20 ASN 68 HD21 -0.02 -0.20 0.07 -0.04 7.03 6.85 2f76X20 ASN 68 HD22 -0.01 -0.05 0.01 -0.04 7.74 7.64 2f76X20 THR 69 H 0.11 0.43 -0.21 -0.55 8.28 8.06 2f76X20 THR 69 HA 0.05 -0.00 0.39 -0.75 4.39 4.08 2f76X20 THR 69 HB 0.14 0.07 0.16 -0.04 4.32 4.65 2f76X20 THR 69 HG23 0.08 -0.03 -0.05 -0.04 1.22 1.18 2f76X20 PHE 70 H 0.28 0.46 -0.21 -0.55 8.34 8.32 2f76X20 PHE 70 HA 0.03 -0.03 0.43 -0.75 4.62 4.30 2f76X20 PHE 70 HB2 0.06 0.10 0.16 -0.04 3.15 3.43 2f76X20 PHE 70 HB3 -0.04 0.02 0.10 -0.04 3.06 3.10 2f76X20 PHE 70 HD2 -0.04 -0.00 -0.01 -0.04 7.28 7.19 2f76X20 PHE 70 HE2 -0.02 -0.04 0.01 -0.04 7.38 7.29 2f76X20 PHE 70 HZ -0.01 -0.04 0.01 -0.04 7.32 7.25 2f76X20 GLY 71 H 0.15 0.70 -0.34 -0.55 8.43 8.39 2f76X20 GLY 71 HA2 -0.01 0.01 0.26 -0.51 4.01 3.75 2f76X20 GLY 71 HA3 -0.07 0.02 0.61 -0.51 4.01 4.06 2f76X20 PRO 72 HA 0.09 -0.08 0.35 -0.51 4.44 4.30 2f76X20 PRO 72 HB2 0.17 -0.00 0.13 -0.04 2.28 2.54 2f76X20 PRO 72 HB3 0.12 -0.02 0.09 -0.04 2.02 2.16 2f76X20 PRO 72 HG2 -0.20 0.04 0.08 -0.04 2.03 1.90 2f76X20 PRO 72 HG3 0.01 0.02 0.06 -0.04 2.03 2.07 2f76X20 PRO 72 HD2 0.20 0.13 -0.14 -0.04 3.68 3.83 2f76X20 PRO 72 HD3 0.06 0.09 0.04 -0.04 3.65 3.80 2f76X20 GLU 73 H 0.09 0.10 0.18 -0.55 8.60 8.42 2f76X20 GLU 73 HA 0.09 0.22 0.56 -0.75 4.29 4.41 2f76X20 GLU 73 HB2 0.04 -0.10 0.11 -0.04 2.09 2.10 2f76X20 GLU 73 HB3 0.05 0.19 0.11 -0.04 1.99 2.29 2f76X20 GLU 73 HG2 0.06 -0.02 0.04 -0.04 2.34 2.38 2f76X20 GLU 73 HG3 0.06 -0.04 -0.28 -0.04 2.34 2.04 2f76X20 LYS 74 H 0.16 0.05 -0.39 -0.55 8.42 7.69 2f76X20 LYS 74 HA 0.12 -0.02 0.26 -0.75 4.32 3.93 2f76X20 LYS 74 HB2 0.20 -0.01 0.03 -0.04 1.87 2.04 2f76X20 LYS 74 HB3 0.33 0.04 -0.07 -0.04 1.79 2.05 2f76X20 LYS 74 HG2 0.30 0.05 -0.46 -0.04 1.46 1.31 2f76X20 LYS 74 HG3 0.20 -0.07 -0.07 -0.04 1.46 1.48 2f76X20 LYS 74 HD2 0.20 -0.03 -0.05 -0.04 1.69 1.77 2f76X20 LYS 74 HD3 0.42 0.02 -0.09 -0.04 1.68 1.99 2f76X20 LYS 74 HE2 0.43 0.05 -0.19 -0.04 2.99 3.23 2f76X20 LYS 74 HE3 0.21 -0.09 -0.04 -0.04 2.99 3.02 2f76X20 VAL 75 H 0.09 0.11 -0.75 -0.55 8.24 7.14 2f76X20 VAL 75 HA -0.12 0.17 0.90 -0.75 4.13 4.32 2f76X20 VAL 75 HB -0.42 0.03 0.09 -0.04 2.12 1.77 2f76X20 VAL 75 HG13 -0.36 -0.01 -0.07 -0.04 0.97 0.49 2f76X20 VAL 75 HG23 -0.31 0.01 -0.10 -0.04 0.95 0.50 2f76X20 PRO 76 HA -0.03 0.17 0.52 -0.51 4.44 4.59 2f76X20 PRO 76 HB2 -0.01 -0.24 0.07 -0.04 2.28 2.06 2f76X20 PRO 76 HB3 0.00 0.13 0.13 -0.04 2.02 2.24 2f76X20 PRO 76 HG2 -0.01 -0.13 0.02 -0.04 2.03 1.87 2f76X20 PRO 76 HG3 0.01 0.08 0.03 -0.04 2.03 2.11 2f76X20 PRO 76 HD2 -0.07 0.01 0.17 -0.04 3.68 3.75 2f76X20 PRO 76 HD3 0.01 0.44 -0.31 -0.04 3.65 3.75 2f76X20 VAL 77 H -0.03 0.23 0.19 -0.55 8.24 8.08 2f76X20 VAL 77 HA -0.03 0.15 0.46 -0.75 4.13 3.96 2f76X20 VAL 77 HB -0.04 0.12 0.14 -0.04 2.12 2.29 2f76X20 VAL 77 HG13 -0.02 -0.03 0.01 -0.04 0.97 0.90 2f76X20 VAL 77 HG23 -0.05 -0.01 0.05 -0.04 0.95 0.90 2f76X20 THR 78 H 0.00 0.13 -0.18 -0.55 8.28 7.68 2f76X20 THR 78 HA 0.05 0.06 0.31 -0.75 4.39 4.06 2f76X20 THR 78 HB 0.03 0.04 0.07 -0.04 4.32 4.42 2f76X20 THR 78 HG23 0.01 0.02 0.07 -0.04 1.22 1.28 2f76X20 ALA 79 H -0.01 0.29 -1.09 -0.55 8.40 7.05 2f76X20 ALA 79 HA 0.19 0.01 0.38 -0.75 4.34 4.16 2f76X20 ALA 79 HB3 -0.19 0.09 -0.03 -0.04 1.41 1.25 2f76X20 PHE 80 H 0.15 0.77 0.06 -0.55 8.34 8.77 2f76X20 PHE 80 HA 0.11 0.02 0.37 -0.75 4.62 4.37 2f76X20 PHE 80 HB2 -0.01 0.01 0.15 -0.04 3.15 3.26 2f76X20 PHE 80 HB3 0.00 0.02 0.12 -0.04 3.06 3.16 2f76X20 PHE 80 HD2 0.04 0.01 -0.23 -0.04 7.28 7.06 2f76X20 PHE 80 HE2 0.05 0.01 -0.05 -0.04 7.38 7.34 2f76X20 PHE 80 HZ -0.03 0.01 -0.04 -0.04 7.32 7.23 2f76X20 SER 81 H 0.25 0.24 -0.23 -0.55 8.46 8.17 2f76X20 SER 81 HA 0.14 0.06 0.40 -0.75 4.49 4.33 2f76X20 SER 81 HB2 0.08 0.04 0.03 -0.04 3.95 4.06 2f76X20 SER 81 HB3 0.13 -0.02 0.08 -0.04 3.93 4.09 2f76X20 TYR 82 H 0.18 0.36 -0.22 -0.55 8.29 8.06 2f76X20 TYR 82 HA -0.01 0.05 0.36 -0.75 4.56 4.21 2f76X20 TYR 82 HB2 -0.00 -0.07 0.03 -0.04 3.06 2.98 2f76X20 TYR 82 HB3 -0.01 0.10 0.17 -0.04 2.98 3.20 2f76X20 TYR 82 HD2 -0.03 0.01 0.00 -0.04 7.15 7.09 2f76X20 TYR 82 HE2 -0.10 -0.00 -0.10 -0.04 6.85 6.61 2f76X20 TRP 83 H -0.21 0.58 -0.32 -0.55 7.97 7.48 2f76X20 TRP 83 HA -1.07 -0.03 0.39 -0.75 4.62 3.15 2f76X20 TRP 83 HB2 -0.62 -0.01 0.06 -0.04 3.23 2.63 2f76X20 TRP 83 HB3 -0.63 0.24 0.15 -0.04 3.23 2.95 2f76X20 TRP 83 HD1 -0.41 -0.03 0.10 -0.04 7.22 6.83 2f76X20 TRP 83 HE1 -0.15 -0.09 -0.12 -0.04 10.20 9.81 2f76X20 TRP 83 HE3 -0.77 0.05 -0.03 -0.04 7.59 6.80 2f76X20 TRP 83 HZ2 -0.09 -0.08 -0.06 -0.04 7.44 7.17 2f76X20 TRP 83 HZ3 -0.18 0.02 -0.05 -0.04 7.13 6.88 2f76X20 TRP 83 HH2 -0.07 0.02 -0.02 -0.04 7.19 7.07 2f76X20 ASN 84 H -0.34 0.43 -0.37 -0.55 8.53 7.70 2f76X20 ASN 84 HA -0.72 -0.04 0.40 -0.75 4.76 3.64 2f76X20 ASN 84 HB2 -0.25 0.04 0.21 -0.04 2.88 2.84 2f76X20 ASN 84 HB3 -0.17 0.08 0.06 -0.04 2.79 2.71 2f76X20 ASN 84 HD21 -0.04 -0.00 0.01 -0.04 7.03 6.97 2f76X20 ASN 84 HD22 -0.10 -0.02 0.01 -0.04 7.74 7.58 2f76X20 LEU 85 H -0.18 0.39 -0.28 -0.55 8.37 7.75 2f76X20 LEU 85 HA -0.10 0.06 0.38 -0.75 4.35 3.94 2f76X20 LEU 85 HB2 -0.00 0.17 0.08 -0.04 1.64 1.85 2f76X20 LEU 85 HB3 -0.00 -0.01 -0.11 -0.04 1.64 1.47 2f76X20 LEU 85 HG 0.03 0.02 -0.41 -0.04 1.64 1.24 2f76X20 LEU 85 HD13 -0.02 -0.00 0.04 -0.04 0.93 0.90 2f76X20 LEU 85 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2f76X20 ILE 86 H -0.21 0.33 -0.29 -0.55 8.25 7.53 2f76X20 ILE 86 HA -0.01 0.03 0.43 -0.75 4.18 3.89 2f76X20 ILE 86 HB 0.06 0.23 0.18 -0.04 1.89 2.32 2f76X20 ILE 86 HG12 0.12 -0.02 0.01 -0.04 1.49 1.56 2f76X20 ILE 86 HG13 -0.06 0.11 0.04 -0.04 1.21 1.26 2f76X20 ILE 86 HG23 0.15 -0.05 -0.05 -0.04 0.93 0.94 2f76X20 ILE 86 HD13 -0.06 -0.02 -0.03 -0.04 0.88 0.73 2f76X20 LYS 87 H -0.42 0.55 -0.10 -0.55 8.42 7.89 2f76X20 LYS 87 HA -0.17 -0.09 0.37 -0.75 4.32 3.68 2f76X20 LYS 87 HB2 -0.39 0.26 0.19 -0.04 1.87 1.88 2f76X20 LYS 87 HB3 -0.33 -0.05 0.04 -0.04 1.79 1.41 2f76X20 LYS 87 HG2 -0.91 -0.12 0.04 -0.04 1.46 0.43 2f76X20 LYS 87 HG3 -1.27 0.26 0.07 -0.04 1.46 0.47 2f76X20 LYS 87 HD2 -0.73 0.04 0.05 -0.04 1.69 1.01 2f76X20 LYS 87 HD3 -0.69 -0.03 0.01 -0.04 1.68 0.93 2f76X20 LYS 87 HE2 -1.28 -0.00 -0.04 -0.04 2.99 1.62 2f76X20 LYS 87 HE3 -3.39 -0.05 -0.06 -0.04 2.99 -0.56 2f76X20 GLU 88 H -0.16 0.45 -0.28 -0.55 8.60 8.06 2f76X20 GLU 88 HA -0.08 -0.00 0.44 -0.75 4.29 3.90 2f76X20 GLU 88 HB2 -0.08 0.20 0.15 -0.04 2.09 2.32 2f76X20 GLU 88 HB3 -0.05 -0.01 0.02 -0.04 1.99 1.90 2f76X20 GLU 88 HG2 -0.07 -0.04 0.04 -0.04 2.34 2.23 2f76X20 GLU 88 HG3 -0.12 -0.00 0.04 -0.04 2.34 2.22 2f76X20 LEU 89 H -0.05 0.34 -0.21 -0.55 8.37 7.90 2f76X20 LEU 89 HA -0.01 0.06 0.46 -0.75 4.35 4.11 2f76X20 LEU 89 HB2 0.01 0.06 0.13 -0.04 1.64 1.80 2f76X20 LEU 89 HB3 0.02 0.04 0.27 -0.04 1.64 1.92 2f76X20 LEU 89 HG 0.03 -0.04 -0.29 -0.04 1.64 1.30 2f76X20 LEU 89 HD13 0.01 0.00 0.04 -0.04 0.93 0.95 2f76X20 LEU 89 HD23 0.05 -0.02 -0.03 -0.04 0.89 0.85 2f76X20 ILE 90 H 0.00 0.63 0.03 -0.55 8.25 8.37 2f76X20 ILE 90 HA 0.03 0.06 0.50 -0.75 4.18 4.01 2f76X20 ILE 90 HB 0.04 0.05 0.10 -0.04 1.89 2.03 2f76X20 ILE 90 HG12 0.07 -0.01 0.02 -0.04 1.49 1.53 2f76X20 ILE 90 HG13 0.06 0.11 0.07 -0.04 1.21 1.41 2f76X20 ILE 90 HG23 0.05 -0.03 -0.02 -0.04 0.93 0.89 2f76X20 ILE 90 HD13 0.14 -0.04 -0.04 -0.04 0.88 0.89 2f76X20 ASP 91 H -0.02 0.58 -0.05 -0.55 8.40 8.37 2f76X20 ASP 91 HA -0.01 -0.05 0.36 -0.75 4.63 4.18 2f76X20 ASP 91 HB2 -0.04 0.09 0.18 -0.04 2.71 2.90 2f76X20 ASP 91 HB3 -0.03 -0.03 0.00 -0.04 2.70 2.60 2f76X20 LYS 92 H -0.01 0.41 -0.39 -0.55 8.42 7.88 2f76X20 LYS 92 HA -0.01 0.00 0.40 -0.75 4.32 3.96 2f76X20 LYS 92 HB2 -0.00 0.16 0.16 -0.04 1.87 2.14 2f76X20 LYS 92 HB3 -0.00 -0.03 0.02 -0.04 1.79 1.74 2f76X20 LYS 92 HG2 -0.01 -0.08 0.05 -0.04 1.46 1.38 2f76X20 LYS 92 HG3 -0.02 0.14 0.13 -0.04 1.46 1.68 2f76X20 LYS 92 HD2 -0.01 0.04 0.04 -0.04 1.69 1.71 2f76X20 LYS 92 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.61 2f76X20 LYS 92 HE2 -0.02 0.01 0.01 -0.04 2.99 2.95 2f76X20 LYS 92 HE3 -0.01 -0.03 -0.00 -0.04 2.99 2.90 2f76X20 LYS 93 H 0.01 0.26 -0.22 -0.55 8.42 7.92 2f76X20 LYS 93 HA 0.01 0.09 0.40 -0.75 4.32 4.06 2f76X20 LYS 93 HB2 0.02 0.06 0.21 -0.04 1.87 2.11 2f76X20 LYS 93 HB3 0.02 -0.10 0.03 -0.04 1.79 1.70 2f76X20 LYS 93 HG2 0.02 -0.04 0.07 -0.04 1.46 1.47 2f76X20 LYS 93 HG3 0.01 0.28 0.17 -0.04 1.46 1.88 2f76X20 LYS 93 HD2 0.03 -0.08 -0.01 -0.04 1.69 1.60 2f76X20 LYS 93 HD3 0.03 -0.05 0.02 -0.04 1.68 1.64 2f76X20 LYS 93 HE2 0.02 -0.01 0.01 -0.04 2.99 2.97 2f76X20 LYS 93 HE3 0.02 0.07 -0.04 -0.04 2.99 3.00 2f76X20 GLU 94 H 0.01 0.61 -0.16 -0.55 8.60 8.51 2f76X20 GLU 94 HA 0.02 -0.10 0.27 -0.75 4.29 3.73 2f76X20 GLU 94 HB2 0.01 -0.10 0.07 -0.04 2.09 2.03 2f76X20 GLU 94 HB3 0.01 0.25 0.05 -0.04 1.99 2.26 2f76X20 GLU 94 HG2 0.01 0.01 0.02 -0.04 2.34 2.34 2f76X20 GLU 94 HG3 0.02 -0.07 0.08 -0.04 2.34 2.32 2f76X20 VAL 95 H 0.01 0.32 -1.27 -0.55 8.24 6.75 2f76X20 VAL 95 HA 0.01 0.01 0.95 -0.75 4.13 4.35 2f76X20 VAL 95 HB 0.00 0.15 0.09 -0.04 2.12 2.33 2f76X20 VAL 95 HG13 0.00 -0.05 -0.07 -0.04 0.97 0.81 2f76X20 VAL 95 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 2f76X20 ASN 96 H 0.01 0.05 0.15 -0.55 8.53 8.19 2f76X20 ASN 96 HA 0.01 -0.04 0.36 -0.75 4.76 4.33 2f76X20 ASN 96 HB2 0.00 0.19 -0.10 -0.04 2.88 2.92 2f76X20 ASN 96 HB3 0.00 -0.05 0.19 -0.04 2.79 2.90 2f76X20 ASN 96 HD21 0.00 -0.00 0.01 -0.04 7.03 7.00 2f76X20 ASN 96 HD22 0.00 -0.04 0.01 -0.04 7.74 7.67 2f76X20 PRO 97 HA 0.01 0.08 0.40 -0.51 4.44 4.42 2f76X20 PRO 97 HB2 0.01 -0.07 -0.14 -0.04 2.28 2.04 2f76X20 PRO 97 HB3 0.01 0.14 -0.02 -0.04 2.02 2.11 2f76X20 PRO 97 HG2 0.01 -0.06 -0.01 -0.04 2.03 1.93 2f76X20 PRO 97 HG3 0.01 0.02 -0.05 -0.04 2.03 1.98 2f76X20 PRO 97 HD2 0.01 -0.06 0.13 -0.04 3.68 3.72 2f76X20 PRO 97 HD3 0.01 0.21 -0.32 -0.04 3.65 3.51 2f76X20 GLN 98 H 0.01 0.15 0.17 -0.55 8.47 8.25 2f76X20 GLN 98 HA 0.01 0.16 0.90 -0.75 4.36 4.67 2f76X20 GLN 98 HB2 0.01 0.09 0.02 -0.04 2.15 2.23 2f76X20 GLN 98 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 2f76X20 GLN 98 HG2 0.01 -0.06 -0.35 -0.04 2.40 1.96 2f76X20 GLN 98 HG3 0.01 0.02 0.00 -0.04 2.39 2.38 2f76X20 GLN 98 HE21 0.01 -0.02 -0.11 -0.04 6.97 6.80 2f76X20 GLN 98 HE22 0.01 -0.01 -0.04 -0.04 7.69 7.60 2f76X20 VAL 99 H 0.01 0.24 0.13 -0.55 8.24 8.06 2f76X20 VAL 99 HA 0.01 0.15 0.91 -0.75 4.13 4.44 2f76X20 VAL 99 HB 0.01 0.01 0.06 -0.04 2.12 2.15 2f76X20 VAL 99 HG13 0.01 -0.02 -0.11 -0.04 0.97 0.81 2f76X20 VAL 99 HG23 0.01 -0.00 -0.24 -0.04 0.95 0.69 2f76X20 MET 100 H 0.01 0.17 0.04 -0.55 8.47 8.14 2f76X20 MET 100 HA 0.01 0.19 0.43 -0.75 4.52 4.39 2f76X20 MET 100 HB2 0.01 0.00 0.09 -0.04 2.15 2.21 2f76X20 MET 100 HB3 0.01 0.02 0.06 -0.04 2.03 2.08 2f76X20 MET 100 HG2 0.01 0.04 -0.07 -0.04 2.63 2.57 2f76X20 MET 100 HG3 0.01 -0.01 -0.09 -0.04 2.56 2.43 2f76X20 MET 100 HE3 0.01 0.01 -0.03 -0.04 2.10 2.05