============================================================================= 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 73.257 5.055 -4.736 -99.200 -91.000 TYR 11 0.840 80.612 2.933 -7.703 -99.200 -91.000 TYR 28 0.840 73.495 -6.666 -6.172 -99.200 -91.000 PHE 34 1.000 82.001 -2.300 4.116 -99.200 -91.000 PHE 35 1.000 80.318 0.928 -2.518 -99.200 -91.000 PHE 37 1.000 77.576 -0.787 8.565 -99.200 -91.000 TRP 44 1.040 80.422 11.019 6.844 -99.200 -91.000 TRP6 44 1.020 81.390 9.969 8.769 -99.200 -91.000 PHE 45 1.000 78.380 10.613 -0.231 -99.200 -91.000 TRP 56 1.040 83.019 2.260 2.215 -99.200 -91.000 TRP6 56 1.020 83.175 1.001 0.182 -99.200 -91.000 PHE 63 1.000 79.437 2.480 14.277 -99.200 -91.000 TYR 66 0.840 78.026 -2.855 18.746 -99.200 -91.000 TYR 67 0.840 76.679 -2.229 14.048 -99.200 -91.000 PHE 70 1.000 76.553 -5.846 20.712 -99.200 -91.000 PHE 80 1.000 92.328 -5.004 6.262 -99.200 -91.000 TYR 82 0.840 86.909 -10.297 -0.510 -99.200 -91.000 TRP 83 1.040 90.520 -0.856 1.434 -99.200 -91.000 TRP6 83 1.020 91.342 -0.173 3.579 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f76X12 MET 1 HA -0.00 -0.02 0.21 -0.75 4.52 3.95 2f76X12 MET 1 HB2 0.00 -0.04 0.09 -0.04 2.15 2.16 2f76X12 MET 1 HB3 0.00 -0.01 -0.05 -0.04 2.03 1.93 2f76X12 MET 1 HG2 -0.00 0.00 0.04 -0.04 2.63 2.63 2f76X12 MET 1 HG3 -0.00 -0.01 0.05 -0.04 2.56 2.56 2f76X12 MET 1 HE3 0.00 0.00 0.02 -0.04 2.10 2.08 2f76X12 GLY 2 H 0.00 0.27 0.15 -0.55 8.43 8.32 2f76X12 GLY 2 HA2 0.01 0.02 0.30 -0.51 4.01 3.83 2f76X12 GLY 2 HA3 0.01 0.09 0.46 -0.51 4.01 4.06 2f76X12 GLN 3 H 0.02 0.22 0.13 -0.55 8.47 8.29 2f76X12 GLN 3 HA 0.01 0.17 0.88 -0.75 4.36 4.67 2f76X12 GLN 3 HB2 0.02 0.00 0.00 -0.04 2.15 2.13 2f76X12 GLN 3 HB3 0.01 -0.05 0.07 -0.04 2.02 2.01 2f76X12 GLN 3 HG2 0.01 0.06 0.01 -0.04 2.40 2.43 2f76X12 GLN 3 HG3 0.01 -0.05 -0.49 -0.04 2.39 1.82 2f76X12 GLN 3 HE21 0.00 0.04 -0.04 -0.04 6.97 6.93 2f76X12 GLN 3 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2f76X12 GLU 4 H 0.01 0.17 0.14 -0.55 8.60 8.37 2f76X12 GLU 4 HA 0.03 0.11 0.45 -0.75 4.29 4.12 2f76X12 GLU 4 HB2 0.01 0.04 0.11 -0.04 2.09 2.20 2f76X12 GLU 4 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 2f76X12 GLU 4 HG2 -0.00 -0.02 -0.15 -0.04 2.34 2.13 2f76X12 GLU 4 HG3 0.01 0.01 0.06 -0.04 2.34 2.39 2f76X12 LEU 5 H 0.01 0.07 -0.06 -0.55 8.37 7.84 2f76X12 LEU 5 HA 0.01 0.14 0.87 -0.75 4.35 4.61 2f76X12 LEU 5 HB2 -0.01 0.01 0.01 -0.04 1.64 1.61 2f76X12 LEU 5 HB3 -0.00 0.00 0.10 -0.04 1.64 1.70 2f76X12 LEU 5 HG -0.00 -0.01 -0.27 -0.04 1.64 1.32 2f76X12 LEU 5 HD13 -0.02 -0.00 0.01 -0.04 0.93 0.88 2f76X12 LEU 5 HD23 -0.01 0.01 -0.05 -0.04 0.89 0.80 2f76X12 SER 6 H 0.04 0.20 0.18 -0.55 8.46 8.33 2f76X12 SER 6 HA 0.03 0.26 0.86 -0.75 4.49 4.89 2f76X12 SER 6 HB2 0.07 0.20 -0.12 -0.04 3.95 4.06 2f76X12 SER 6 HB3 0.11 -0.05 0.05 -0.04 3.93 3.99 2f76X12 GLN 7 H -0.01 0.27 0.16 -0.55 8.47 8.35 2f76X12 GLN 7 HA -0.05 0.11 0.43 -0.75 4.36 4.10 2f76X12 GLN 7 HB2 -0.11 0.07 0.12 -0.04 2.15 2.19 2f76X12 GLN 7 HB3 -0.29 0.02 0.10 -0.04 2.02 1.81 2f76X12 GLN 7 HG2 -0.27 0.00 -0.17 -0.04 2.40 1.93 2f76X12 GLN 7 HG3 -0.11 -0.00 0.07 -0.04 2.39 2.31 2f76X12 GLN 7 HE21 -0.18 -0.01 -0.02 -0.04 6.97 6.72 2f76X12 GLN 7 HE22 -0.15 0.04 -0.01 -0.04 7.69 7.53 2f76X12 HIS 8 H 0.00 0.10 -0.16 -0.55 8.41 7.81 2f76X12 HIS 8 HA -0.07 0.14 0.42 -0.75 4.63 4.37 2f76X12 HIS 8 HB2 0.01 -0.03 0.04 -0.04 3.26 3.24 2f76X12 HIS 8 HB3 -0.03 0.07 -0.01 -0.04 3.20 3.20 2f76X12 HIS 8 HD2 -0.02 -0.07 0.05 -0.04 6.97 6.88 2f76X12 HIS 8 HE1 -0.12 0.08 -0.02 -0.04 7.75 7.64 2f76X12 GLU 9 H 0.14 0.07 -0.33 -0.55 8.60 7.94 2f76X12 GLU 9 HA 0.27 0.07 0.42 -0.75 4.29 4.29 2f76X12 GLU 9 HB2 0.09 0.09 0.21 -0.04 2.09 2.44 2f76X12 GLU 9 HB3 0.14 0.02 0.05 -0.04 1.99 2.16 2f76X12 GLU 9 HG2 0.33 0.01 0.04 -0.04 2.34 2.68 2f76X12 GLU 9 HG3 0.17 -0.09 0.04 -0.04 2.34 2.42 2f76X12 ARG 10 H 0.05 0.38 -0.17 -0.55 8.46 8.17 2f76X12 ARG 10 HA 0.02 0.03 0.42 -0.75 4.34 4.06 2f76X12 ARG 10 HB2 0.01 0.12 0.14 -0.04 1.90 2.12 2f76X12 ARG 10 HB3 0.00 0.01 0.02 -0.04 1.80 1.79 2f76X12 ARG 10 HG2 -0.01 -0.02 0.02 -0.04 1.67 1.62 2f76X12 ARG 10 HG3 0.00 0.12 0.04 -0.04 1.67 1.80 2f76X12 ARG 10 HD2 -0.01 0.02 -0.01 -0.04 3.22 3.17 2f76X12 ARG 10 HD3 -0.01 -0.01 -0.05 -0.04 3.22 3.11 2f76X12 TYR 11 H 0.10 0.39 -0.31 -0.55 8.29 7.92 2f76X12 TYR 11 HA -0.07 0.04 0.39 -0.75 4.56 4.17 2f76X12 TYR 11 HB2 -0.18 0.04 0.13 -0.04 3.06 3.02 2f76X12 TYR 11 HB3 -0.20 0.16 0.17 -0.04 2.98 3.07 2f76X12 TYR 11 HD2 -0.41 0.01 -0.04 -0.04 7.15 6.66 2f76X12 TYR 11 HE2 -0.24 0.01 -0.03 -0.04 6.85 6.55 2f76X12 VAL 12 H 0.09 0.43 -0.20 -0.55 8.24 8.01 2f76X12 VAL 12 HA -0.02 0.03 0.41 -0.75 4.13 3.80 2f76X12 VAL 12 HB 0.22 0.14 0.19 -0.04 2.12 2.63 2f76X12 VAL 12 HG13 0.21 0.02 -0.09 -0.04 0.97 1.07 2f76X12 VAL 12 HG23 0.28 -0.01 -0.09 -0.04 0.95 1.10 2f76X12 GLU 13 H 0.08 0.50 -0.13 -0.55 8.60 8.51 2f76X12 GLU 13 HA 0.06 -0.04 0.37 -0.75 4.29 3.93 2f76X12 GLU 13 HB2 0.00 0.23 0.18 -0.04 2.09 2.46 2f76X12 GLU 13 HB3 -0.01 -0.03 0.04 -0.04 1.99 1.95 2f76X12 GLU 13 HG2 -0.02 -0.07 0.07 -0.04 2.34 2.28 2f76X12 GLU 13 HG3 0.07 0.22 0.13 -0.04 2.34 2.71 2f76X12 GLN 14 H -0.08 0.43 -0.43 -0.55 8.47 7.85 2f76X12 GLN 14 HA -0.05 0.02 0.47 -0.75 4.36 4.05 2f76X12 GLN 14 HB2 -0.24 0.22 0.19 -0.04 2.15 2.29 2f76X12 GLN 14 HB3 -0.10 -0.05 0.05 -0.04 2.02 1.88 2f76X12 GLN 14 HG2 -0.04 -0.05 0.04 -0.04 2.40 2.31 2f76X12 GLN 14 HG3 -0.05 0.21 0.10 -0.04 2.39 2.61 2f76X12 GLN 14 HE21 -0.01 -0.02 -0.04 -0.04 6.97 6.86 2f76X12 GLN 14 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.61 2f76X12 LEU 15 H -0.20 0.45 -0.02 -0.55 8.37 8.06 2f76X12 LEU 15 HA -0.05 -0.00 0.46 -0.75 4.35 4.00 2f76X12 LEU 15 HB2 -0.00 0.09 0.17 -0.04 1.64 1.86 2f76X12 LEU 15 HB3 0.07 -0.06 0.02 -0.04 1.64 1.63 2f76X12 LEU 15 HG -0.56 0.13 0.09 -0.04 1.64 1.27 2f76X12 LEU 15 HD13 0.08 -0.01 -0.04 -0.04 0.93 0.92 2f76X12 LEU 15 HD23 -0.00 -0.01 0.00 -0.04 0.89 0.83 2f76X12 LYS 16 H 0.00 0.75 -0.19 -0.55 8.42 8.43 2f76X12 LYS 16 HA 0.01 -0.01 0.32 -0.75 4.32 3.89 2f76X12 LYS 16 HB2 0.07 -0.00 0.01 -0.04 1.87 1.91 2f76X12 LYS 16 HB3 0.03 0.12 0.10 -0.04 1.79 2.00 2f76X12 LYS 16 HG2 0.02 0.03 -0.06 -0.04 1.46 1.40 2f76X12 LYS 16 HG3 0.03 0.02 -0.06 -0.04 1.46 1.41 2f76X12 LYS 16 HD2 0.15 -0.11 -0.03 -0.04 1.69 1.65 2f76X12 LYS 16 HD3 0.06 0.04 0.00 -0.04 1.68 1.74 2f76X12 LYS 16 HE2 0.06 0.13 0.02 -0.04 2.99 3.15 2f76X12 LYS 16 HE3 0.11 -0.22 0.10 -0.04 2.99 2.94 2f76X12 GLN 17 H -0.01 0.46 -0.16 -0.55 8.47 8.21 2f76X12 GLN 17 HA -0.00 0.06 0.52 -0.75 4.36 4.18 2f76X12 GLN 17 HB2 -0.01 0.09 0.19 -0.04 2.15 2.38 2f76X12 GLN 17 HB3 -0.01 -0.02 0.04 -0.04 2.02 1.99 2f76X12 GLN 17 HG2 -0.00 0.07 0.10 -0.04 2.40 2.52 2f76X12 GLN 17 HG3 -0.01 -0.02 0.05 -0.04 2.39 2.37 2f76X12 GLN 17 HE21 0.00 -0.03 -0.05 -0.04 6.97 6.85 2f76X12 GLN 17 HE22 0.00 -0.00 -0.01 -0.04 7.69 7.63 2f76X12 ALA 18 H -0.01 0.59 0.03 -0.55 8.40 8.47 2f76X12 ALA 18 HA -0.00 0.04 0.42 -0.75 4.34 4.05 2f76X12 ALA 18 HB3 -0.00 0.04 0.11 -0.04 1.41 1.51 2f76X12 LEU 19 H 0.00 0.73 -0.01 -0.55 8.37 8.55 2f76X12 LEU 19 HA 0.02 0.02 0.41 -0.75 4.35 4.06 2f76X12 LEU 19 HB2 0.00 0.17 0.06 -0.04 1.64 1.84 2f76X12 LEU 19 HB3 0.01 -0.10 0.00 -0.04 1.64 1.52 2f76X12 LEU 19 HG 0.04 0.01 0.12 -0.04 1.64 1.77 2f76X12 LEU 19 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.87 2f76X12 LEU 19 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.88 2f76X12 LYS 20 H -0.01 0.31 -0.51 -0.55 8.42 7.66 2f76X12 LYS 20 HA -0.02 0.27 0.57 -0.75 4.32 4.38 2f76X12 LYS 20 HB2 -0.01 0.14 0.36 -0.04 1.87 2.32 2f76X12 LYS 20 HB3 -0.01 -0.08 0.04 -0.04 1.79 1.70 2f76X12 LYS 20 HG2 -0.02 -0.02 0.19 -0.04 1.46 1.57 2f76X12 LYS 20 HG3 -0.03 0.04 0.19 -0.04 1.46 1.61 2f76X12 LYS 20 HD2 -0.00 -0.01 -0.09 -0.04 1.69 1.54 2f76X12 LYS 20 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.62 2f76X12 LYS 20 HE2 -0.01 -0.03 0.04 -0.04 2.99 2.94 2f76X12 LYS 20 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2f76X12 THR 21 H 0.00 0.45 -0.24 -0.55 8.28 7.94 2f76X12 THR 21 HA 0.00 0.05 0.50 -0.75 4.39 4.19 2f76X12 THR 21 HB 0.00 -0.06 0.13 -0.04 4.32 4.36 2f76X12 THR 21 HG23 0.00 0.04 0.08 -0.04 1.22 1.30 2f76X12 ARG 22 H 0.01 0.29 -0.60 -0.55 8.46 7.61 2f76X12 ARG 22 HA 0.01 0.11 0.63 -0.75 4.34 4.34 2f76X12 ARG 22 HB2 0.02 0.09 0.10 -0.04 1.90 2.07 2f76X12 ARG 22 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 2f76X12 ARG 22 HG2 0.01 0.00 -0.07 -0.04 1.67 1.57 2f76X12 ARG 22 HG3 0.02 0.25 0.06 -0.04 1.67 1.95 2f76X12 ARG 22 HD2 0.03 -0.06 -0.08 -0.04 3.22 3.07 2f76X12 ARG 22 HD3 0.02 -0.01 -0.04 -0.04 3.22 3.15 2f76X12 GLY 23 H 0.02 0.31 -0.30 -0.55 8.43 7.91 2f76X12 GLY 23 HA2 0.03 0.02 0.24 -0.51 4.01 3.79 2f76X12 GLY 23 HA3 0.04 0.14 0.84 -0.51 4.01 4.52 2f76X12 VAL 24 H 0.01 0.31 0.16 -0.55 8.24 8.17 2f76X12 VAL 24 HA 0.09 0.10 0.82 -0.75 4.13 4.38 2f76X12 VAL 24 HB -0.05 0.04 -0.28 -0.04 2.12 1.79 2f76X12 VAL 24 HG13 -0.42 -0.05 -0.21 -0.04 0.97 0.26 2f76X12 VAL 24 HG23 0.11 0.00 -0.10 -0.04 0.95 0.92 2f76X12 LYS 25 H -0.40 0.17 0.04 -0.55 8.42 7.67 2f76X12 LYS 25 HA -0.11 0.21 0.90 -0.75 4.32 4.57 2f76X12 LYS 25 HB2 0.05 -0.01 0.15 -0.04 1.87 2.01 2f76X12 LYS 25 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 2f76X12 LYS 25 HG2 -0.01 0.07 -0.09 -0.04 1.46 1.40 2f76X12 LYS 25 HG3 0.02 0.00 -0.52 -0.04 1.46 0.92 2f76X12 LYS 25 HD2 0.06 -0.01 -0.04 -0.04 1.69 1.65 2f76X12 LYS 25 HD3 0.03 -0.03 -0.03 -0.04 1.68 1.60 2f76X12 LYS 25 HE2 0.02 0.01 -0.05 -0.04 2.99 2.92 2f76X12 LYS 25 HE3 0.03 0.04 -0.10 -0.04 2.99 2.92 2f76X12 VAL 26 H -0.19 0.33 0.01 -0.55 8.24 7.84 2f76X12 VAL 26 HA -0.11 0.15 0.79 -0.75 4.13 4.21 2f76X12 VAL 26 HB -0.10 -0.05 0.03 -0.04 2.12 1.96 2f76X12 VAL 26 HG13 -0.73 0.03 -0.24 -0.04 0.97 -0.02 2f76X12 VAL 26 HG23 -0.17 0.02 -0.15 -0.04 0.95 0.60 2f76X12 LYS 27 H -0.01 0.12 0.14 -0.55 8.42 8.12 2f76X12 LYS 27 HA 0.05 0.19 0.55 -0.75 4.32 4.36 2f76X12 LYS 27 HB2 0.03 -0.11 0.10 -0.04 1.87 1.85 2f76X12 LYS 27 HB3 0.08 -0.03 0.14 -0.04 1.79 1.94 2f76X12 LYS 27 HG2 0.04 0.09 0.01 -0.04 1.46 1.55 2f76X12 LYS 27 HG3 0.02 -0.00 0.07 -0.04 1.46 1.51 2f76X12 LYS 27 HD2 0.04 -0.01 0.04 -0.04 1.69 1.71 2f76X12 LYS 27 HD3 0.05 0.00 0.03 -0.04 1.68 1.72 2f76X12 LYS 27 HE2 0.03 0.03 -0.00 -0.04 2.99 3.01 2f76X12 LYS 27 HE3 0.03 0.02 0.01 -0.04 2.99 3.02 2f76X12 TYR 28 H 0.21 0.21 0.18 -0.55 8.29 8.34 2f76X12 TYR 28 HA 0.05 0.14 0.38 -0.75 4.56 4.38 2f76X12 TYR 28 HB2 0.03 0.08 0.09 -0.04 3.06 3.22 2f76X12 TYR 28 HB3 0.03 0.01 0.20 -0.04 2.98 3.18 2f76X12 TYR 28 HD2 0.05 -0.03 0.02 -0.04 7.15 7.14 2f76X12 TYR 28 HE2 0.05 0.01 0.01 -0.04 6.85 6.87 2f76X12 ALA 29 H -0.05 0.11 -0.05 -0.55 8.40 7.87 2f76X12 ALA 29 HA -0.95 0.10 0.39 -0.75 4.34 3.12 2f76X12 ALA 29 HB3 -0.06 0.04 0.05 -0.04 1.41 1.40 2f76X12 ASP 30 H -0.06 0.01 -0.45 -0.55 8.40 7.36 2f76X12 ASP 30 HA 0.02 0.15 0.38 -0.75 4.63 4.42 2f76X12 ASP 30 HB2 0.01 0.19 0.11 -0.04 2.71 2.98 2f76X12 ASP 30 HB3 0.05 0.06 0.01 -0.04 2.70 2.78 2f76X12 LEU 31 H 0.02 0.37 -0.20 -0.55 8.37 8.02 2f76X12 LEU 31 HA 0.15 0.06 0.42 -0.75 4.35 4.23 2f76X12 LEU 31 HB2 0.18 0.09 0.08 -0.04 1.64 1.95 2f76X12 LEU 31 HB3 0.39 -0.01 -0.00 -0.04 1.64 1.97 2f76X12 LEU 31 HG 0.04 0.04 -0.03 -0.04 1.64 1.65 2f76X12 LEU 31 HD13 0.09 0.01 -0.12 -0.04 0.93 0.87 2f76X12 LEU 31 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.78 2f76X12 LEU 32 H -0.03 0.41 -0.21 -0.55 8.37 7.99 2f76X12 LEU 32 HA 0.27 0.01 0.39 -0.75 4.35 4.28 2f76X12 LEU 32 HB2 -0.21 0.01 0.09 -0.04 1.64 1.49 2f76X12 LEU 32 HB3 -0.25 0.09 0.17 -0.04 1.64 1.60 2f76X12 LEU 32 HG 0.04 0.03 -0.20 -0.04 1.64 1.48 2f76X12 LEU 32 HD13 0.14 -0.02 -0.07 -0.04 0.93 0.94 2f76X12 LEU 32 HD23 0.07 -0.01 -0.03 -0.04 0.89 0.89 2f76X12 LYS 33 H 0.04 0.69 -0.14 -0.55 8.42 8.46 2f76X12 LYS 33 HA 0.07 0.01 0.39 -0.75 4.32 4.03 2f76X12 LYS 33 HB2 0.06 0.18 0.19 -0.04 1.87 2.26 2f76X12 LYS 33 HB3 0.04 -0.02 -0.02 -0.04 1.79 1.76 2f76X12 LYS 33 HG2 0.01 -0.05 0.02 -0.04 1.46 1.40 2f76X12 LYS 33 HG3 -0.02 0.10 0.07 -0.04 1.46 1.57 2f76X12 LYS 33 HD2 0.01 0.02 -0.03 -0.04 1.69 1.65 2f76X12 LYS 33 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2f76X12 LYS 33 HE2 -0.02 -0.09 -0.08 -0.04 2.99 2.76 2f76X12 LYS 33 HE3 0.01 -0.02 -0.05 -0.04 2.99 2.89 2f76X12 PHE 34 H 0.26 0.44 -0.19 -0.55 8.34 8.29 2f76X12 PHE 34 HA 0.09 0.03 0.40 -0.75 4.62 4.39 2f76X12 PHE 34 HB2 -0.02 0.11 0.16 -0.04 3.15 3.36 2f76X12 PHE 34 HB3 0.08 0.05 0.07 -0.04 3.06 3.22 2f76X12 PHE 34 HD2 0.14 0.02 -0.12 -0.04 7.28 7.28 2f76X12 PHE 34 HE2 -0.47 0.07 -0.08 -0.04 7.38 6.86 2f76X12 PHE 34 HZ -0.43 -0.06 -0.03 -0.04 7.32 6.75 2f76X12 PHE 35 H 0.48 0.64 -0.12 -0.55 8.34 8.79 2f76X12 PHE 35 HA 0.23 0.03 0.42 -0.75 4.62 4.54 2f76X12 PHE 35 HB2 0.17 0.09 0.19 -0.04 3.15 3.55 2f76X12 PHE 35 HB3 0.04 -0.03 -0.03 -0.04 3.06 2.99 2f76X12 PHE 35 HD2 -0.16 0.04 -0.07 -0.04 7.28 7.05 2f76X12 PHE 35 HE2 -0.33 -0.02 -0.04 -0.04 7.38 6.96 2f76X12 PHE 35 HZ 0.24 -0.02 -0.04 -0.04 7.32 7.46 2f76X12 ASP 36 H 0.25 0.57 -0.17 -0.55 8.40 8.51 2f76X12 ASP 36 HA 0.02 0.02 0.44 -0.75 4.63 4.37 2f76X12 ASP 36 HB2 0.06 0.12 0.12 -0.04 2.71 2.96 2f76X12 ASP 36 HB3 -0.03 -0.03 0.02 -0.04 2.70 2.62 2f76X12 PHE 37 H 0.22 0.34 -0.47 -0.55 8.34 7.88 2f76X12 PHE 37 HA -0.16 -0.01 0.38 -0.75 4.62 4.08 2f76X12 PHE 37 HB2 -0.22 0.12 0.09 -0.04 3.15 3.11 2f76X12 PHE 37 HB3 -0.27 0.13 0.20 -0.04 3.06 3.09 2f76X12 PHE 37 HD2 -0.24 0.01 -0.28 -0.04 7.28 6.73 2f76X12 PHE 37 HE2 -0.31 -0.00 -0.10 -0.04 7.38 6.92 2f76X12 PHE 37 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 2f76X12 VAL 38 H 0.32 0.47 -0.07 -0.55 8.24 8.42 2f76X12 VAL 38 HA 0.04 0.00 0.42 -0.75 4.13 3.84 2f76X12 VAL 38 HB 0.59 -0.03 0.15 -0.04 2.12 2.79 2f76X12 VAL 38 HG13 -0.09 0.07 0.00 -0.04 0.97 0.91 2f76X12 VAL 38 HG23 0.10 0.01 0.10 -0.04 0.95 1.12 2f76X12 LYS 39 H -0.01 0.31 -0.25 -0.55 8.42 7.92 2f76X12 LYS 39 HA -0.23 0.21 0.12 -0.75 4.32 3.66 2f76X12 LYS 39 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 2f76X12 LYS 39 HB3 -0.06 -0.07 -0.06 -0.04 1.79 1.57 2f76X12 LYS 39 HG2 0.08 0.05 -0.04 -0.04 1.46 1.50 2f76X12 LYS 39 HG3 0.05 0.22 0.08 -0.04 1.46 1.76 2f76X12 LYS 39 HD2 0.06 -0.05 -0.03 -0.04 1.69 1.63 2f76X12 LYS 39 HD3 0.16 -0.04 -0.05 -0.04 1.68 1.70 2f76X12 LYS 39 HE2 0.06 0.13 -0.41 -0.04 2.99 2.73 2f76X12 LYS 39 HE3 -0.10 -0.02 -0.07 -0.04 2.99 2.76 2f76X12 ASP 40 H -0.19 0.54 -0.32 -0.55 8.40 7.88 2f76X12 ASP 40 HA -0.19 -0.02 0.38 -0.75 4.63 4.05 2f76X12 ASP 40 HB2 -0.39 0.15 0.18 -0.04 2.71 2.60 2f76X12 ASP 40 HB3 -0.29 -0.08 -0.01 -0.04 2.70 2.28 2f76X12 THR 41 H -0.42 0.40 -0.16 -0.55 8.28 7.56 2f76X12 THR 41 HA -0.31 0.11 0.76 -0.75 4.39 4.20 2f76X12 THR 41 HB -0.42 -0.06 0.12 -0.04 4.32 3.91 2f76X12 THR 41 HG23 -0.54 -0.03 -0.05 -0.04 1.22 0.56 2f76X12 CYS 42 H -0.45 0.26 -0.45 -0.55 8.50 7.31 2f76X12 CYS 42 HA -1.20 0.03 0.61 -0.75 4.58 3.26 2f76X12 CYS 42 HB2 -2.50 -0.01 0.13 -0.04 2.97 0.54 2f76X12 CYS 42 HB3 -0.78 -0.05 -0.07 -0.04 2.97 2.02 2f76X12 PRO 43 HA -0.36 0.07 0.40 -0.51 4.44 4.03 2f76X12 PRO 43 HB2 -0.12 -0.06 -0.03 -0.04 2.28 2.03 2f76X12 PRO 43 HB3 -0.10 -0.01 0.12 -0.04 2.02 1.99 2f76X12 PRO 43 HG2 -0.01 -0.04 0.04 -0.04 2.03 1.98 2f76X12 PRO 43 HG3 -0.12 0.13 0.06 -0.04 2.03 2.07 2f76X12 PRO 43 HD2 -0.15 0.02 0.10 -0.04 3.68 3.62 2f76X12 PRO 43 HD3 -0.31 0.21 -0.05 -0.04 3.65 3.46 2f76X12 TRP 44 H -1.05 -0.02 -1.11 -0.55 7.97 5.24 2f76X12 TRP 44 HA -0.52 -0.05 0.42 -0.75 4.62 3.71 2f76X12 TRP 44 HB2 -0.08 0.03 -0.03 -0.04 3.23 3.11 2f76X12 TRP 44 HB3 -0.09 -0.05 0.03 -0.04 3.23 3.07 2f76X12 TRP 44 HD1 -0.22 -0.03 -0.20 -0.04 7.22 6.74 2f76X12 TRP 44 HE1 -0.07 0.03 0.01 -0.04 10.20 10.12 2f76X12 TRP 44 HE3 0.03 -0.01 -0.01 -0.04 7.59 7.56 2f76X12 TRP 44 HZ2 -0.00 0.02 0.06 -0.04 7.44 7.47 2f76X12 TRP 44 HZ3 0.07 -0.03 0.02 -0.04 7.13 7.15 2f76X12 TRP 44 HH2 0.05 -0.01 0.04 -0.04 7.19 7.23 2f76X12 PHE 45 H 0.06 0.05 0.14 -0.55 8.34 8.04 2f76X12 PHE 45 HA 0.02 0.10 0.52 -0.75 4.62 4.51 2f76X12 PHE 45 HB2 -0.08 -0.08 0.16 -0.04 3.15 3.11 2f76X12 PHE 45 HB3 -0.09 0.08 -0.02 -0.04 3.06 2.99 2f76X12 PHE 45 HD2 -0.01 -0.06 -0.14 -0.04 7.28 7.03 2f76X12 PHE 45 HE2 0.01 -0.11 0.00 -0.04 7.38 7.25 2f76X12 PHE 45 HZ 0.02 -0.11 0.02 -0.04 7.32 7.21 2f76X12 PRO 46 HA 0.17 0.05 0.42 -0.51 4.44 4.56 2f76X12 PRO 46 HB2 0.10 0.04 -0.03 -0.04 2.28 2.34 2f76X12 PRO 46 HB3 0.11 0.02 0.09 -0.04 2.02 2.21 2f76X12 PRO 46 HG2 0.14 0.06 0.06 -0.04 2.03 2.24 2f76X12 PRO 46 HG3 0.10 0.05 0.05 -0.04 2.03 2.18 2f76X12 PRO 46 HD2 0.22 0.18 -0.08 -0.04 3.68 3.95 2f76X12 PRO 46 HD3 0.20 -0.03 0.17 -0.04 3.65 3.94 2f76X12 GLN 47 H 0.08 0.15 0.07 -0.55 8.47 8.22 2f76X12 GLN 47 HA 0.10 0.08 0.74 -0.75 4.36 4.53 2f76X12 GLN 47 HB2 0.04 -0.01 0.14 -0.04 2.15 2.28 2f76X12 GLN 47 HB3 0.07 -0.02 0.06 -0.04 2.02 2.08 2f76X12 GLN 47 HG2 0.12 -0.03 -0.05 -0.04 2.40 2.40 2f76X12 GLN 47 HG3 0.08 0.18 -0.63 -0.04 2.39 1.97 2f76X12 GLN 47 HE21 0.16 -0.05 -0.04 -0.04 6.97 7.00 2f76X12 GLN 47 HE22 0.16 -0.03 -0.03 -0.04 7.69 7.75 2f76X12 GLU 48 H 0.08 0.28 0.05 -0.55 8.60 8.46 2f76X12 GLU 48 HA 0.05 0.06 0.48 -0.75 4.29 4.13 2f76X12 GLU 48 HB2 0.04 0.18 -0.09 -0.04 2.09 2.18 2f76X12 GLU 48 HB3 0.04 -0.05 -0.10 -0.04 1.99 1.85 2f76X12 GLU 48 HG2 0.03 0.01 -0.12 -0.04 2.34 2.22 2f76X12 GLU 48 HG3 0.03 -0.01 0.14 -0.04 2.34 2.46 2f76X12 GLY 49 H 0.04 0.09 0.13 -0.55 8.43 8.15 2f76X12 GLY 49 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 2f76X12 GLY 49 HA3 0.04 0.07 0.51 -0.51 4.01 4.12 2f76X12 THR 50 H 0.05 0.06 0.13 -0.55 8.28 7.97 2f76X12 THR 50 HA 0.05 0.06 0.31 -0.75 4.39 4.06 2f76X12 THR 50 HB 0.06 -0.04 0.12 -0.04 4.32 4.42 2f76X12 THR 50 HG23 0.04 0.02 0.08 -0.04 1.22 1.32 2f76X12 ILE 51 H 0.08 0.11 0.10 -0.55 8.25 8.00 2f76X12 ILE 51 HA 0.14 0.00 0.38 -0.75 4.18 3.94 2f76X12 ILE 51 HB 0.16 0.03 0.15 -0.04 1.89 2.18 2f76X12 ILE 51 HG12 0.09 -0.00 0.05 -0.04 1.49 1.59 2f76X12 ILE 51 HG13 0.07 0.03 0.10 -0.04 1.21 1.37 2f76X12 ILE 51 HG23 0.31 -0.06 -0.06 -0.04 0.93 1.07 2f76X12 ILE 51 HD13 0.03 0.02 0.06 -0.04 0.88 0.94 2f76X12 ASP 52 H 0.15 0.15 0.20 -0.55 8.40 8.36 2f76X12 ASP 52 HA 0.13 0.18 0.67 -0.75 4.63 4.86 2f76X12 ASP 52 HB2 0.11 0.11 0.07 -0.04 2.71 2.97 2f76X12 ASP 52 HB3 0.15 0.02 0.08 -0.04 2.70 2.91 2f76X12 ILE 53 H 0.23 0.06 -0.09 -0.55 8.25 7.91 2f76X12 ILE 53 HA 0.28 0.18 0.47 -0.75 4.18 4.35 2f76X12 ILE 53 HB 0.43 0.00 0.01 -0.04 1.89 2.29 2f76X12 ILE 53 HG12 0.39 0.07 0.01 -0.04 1.49 1.92 2f76X12 ILE 53 HG13 0.26 -0.06 0.02 -0.04 1.21 1.40 2f76X12 ILE 53 HG23 -0.24 0.01 -0.00 -0.04 0.93 0.66 2f76X12 ILE 53 HD13 0.32 0.02 -0.01 -0.04 0.88 1.17 2f76X12 LYS 54 H 0.24 0.19 -0.58 -0.55 8.42 7.72 2f76X12 LYS 54 HA 0.05 0.05 0.31 -0.75 4.32 3.98 2f76X12 LYS 54 HB2 0.19 0.16 0.02 -0.04 1.87 2.20 2f76X12 LYS 54 HB3 0.20 0.03 -0.08 -0.04 1.79 1.90 2f76X12 LYS 54 HG2 0.59 -0.00 -0.00 -0.04 1.46 2.00 2f76X12 LYS 54 HG3 0.45 -0.10 -0.03 -0.04 1.46 1.75 2f76X12 LYS 54 HD2 0.17 0.14 0.01 -0.04 1.69 1.97 2f76X12 LYS 54 HD3 0.18 0.01 -0.02 -0.04 1.68 1.81 2f76X12 LYS 54 HE2 0.15 -0.00 -0.01 -0.04 2.99 3.08 2f76X12 LYS 54 HE3 0.13 -0.05 0.02 -0.04 2.99 3.04 2f76X12 ARG 55 H 0.14 0.28 -0.32 -0.55 8.46 8.01 2f76X12 ARG 55 HA 0.14 0.05 0.38 -0.75 4.34 4.17 2f76X12 ARG 55 HB2 0.19 0.17 0.06 -0.04 1.90 2.28 2f76X12 ARG 55 HB3 0.24 0.02 -0.01 -0.04 1.80 2.01 2f76X12 ARG 55 HG2 0.11 -0.01 0.00 -0.04 1.67 1.73 2f76X12 ARG 55 HG3 0.12 -0.04 0.02 -0.04 1.67 1.73 2f76X12 ARG 55 HD2 0.10 0.06 0.02 -0.04 3.22 3.36 2f76X12 ARG 55 HD3 0.06 -0.01 -0.00 -0.04 3.22 3.23 2f76X12 TRP 56 H 0.23 0.15 -0.39 -0.55 7.97 7.42 2f76X12 TRP 56 HA 0.06 0.15 0.46 -0.75 4.62 4.53 2f76X12 TRP 56 HB2 0.04 0.07 0.09 -0.04 3.23 3.39 2f76X12 TRP 56 HB3 -0.16 0.05 0.19 -0.04 3.23 3.27 2f76X12 TRP 56 HD1 0.11 -0.01 0.13 -0.04 7.22 7.41 2f76X12 TRP 56 HE1 0.36 0.11 -0.06 -0.04 10.20 10.56 2f76X12 TRP 56 HE3 -0.12 -0.03 0.00 -0.04 7.59 7.40 2f76X12 TRP 56 HZ2 -0.80 -0.05 -0.26 -0.04 7.44 6.28 2f76X12 TRP 56 HZ3 -0.11 -0.02 -0.03 -0.04 7.13 6.92 2f76X12 TRP 56 HH2 -1.44 -0.03 -0.04 -0.04 7.19 5.63 2f76X12 ARG 57 H -0.47 0.65 0.02 -0.55 8.46 8.11 2f76X12 ARG 57 HA -0.61 0.03 0.45 -0.75 4.34 3.46 2f76X12 ARG 57 HB2 -1.94 0.10 0.08 -0.04 1.90 0.10 2f76X12 ARG 57 HB3 -0.99 -0.02 -0.05 -0.04 1.80 0.70 2f76X12 ARG 57 HG2 -1.65 -0.00 -0.04 -0.04 1.67 -0.05 2f76X12 ARG 57 HG3 -0.99 -0.03 -0.04 -0.04 1.67 0.57 2f76X12 ARG 57 HD2 -2.18 0.00 -0.14 -0.04 3.22 0.87 2f76X12 ARG 57 HD3 -1.29 0.12 0.03 -0.04 3.22 2.04 2f76X12 ARG 58 H -0.14 0.50 -0.33 -0.55 8.46 7.94 2f76X12 ARG 58 HA 0.04 -0.01 0.40 -0.75 4.34 4.02 2f76X12 ARG 58 HB2 0.07 0.04 0.08 -0.04 1.90 2.06 2f76X12 ARG 58 HB3 0.11 0.06 0.17 -0.04 1.80 2.10 2f76X12 ARG 58 HG2 0.11 0.02 -0.28 -0.04 1.67 1.47 2f76X12 ARG 58 HG3 0.09 -0.05 0.00 -0.04 1.67 1.67 2f76X12 ARG 58 HD2 0.11 0.00 -0.04 -0.04 3.22 3.25 2f76X12 ARG 58 HD3 0.09 -0.01 -0.05 -0.04 3.22 3.21 2f76X12 VAL 59 H 0.15 0.47 -0.22 -0.55 8.24 8.10 2f76X12 VAL 59 HA 0.20 0.02 0.45 -0.75 4.13 4.05 2f76X12 VAL 59 HB 0.24 0.14 0.18 -0.04 2.12 2.63 2f76X12 VAL 59 HG13 0.19 -0.01 -0.06 -0.04 0.97 1.04 2f76X12 VAL 59 HG23 0.34 0.02 0.08 -0.04 0.95 1.36 2f76X12 GLY 60 H 0.12 0.40 -0.17 -0.55 8.43 8.22 2f76X12 GLY 60 HA2 -0.11 0.05 0.43 -0.51 4.01 3.87 2f76X12 GLY 60 HA3 -0.10 0.06 0.29 -0.51 4.01 3.75 2f76X12 ASP 61 H 0.04 0.82 -0.02 -0.55 8.40 8.69 2f76X12 ASP 61 HA 0.06 -0.03 0.34 -0.75 4.63 4.25 2f76X12 ASP 61 HB2 0.10 0.01 0.12 -0.04 2.71 2.90 2f76X12 ASP 61 HB3 0.08 0.06 0.13 -0.04 2.70 2.92 2f76X12 CYS 62 H 0.06 0.51 -0.33 -0.55 8.50 8.19 2f76X12 CYS 62 HA -0.00 0.02 0.46 -0.75 4.58 4.31 2f76X12 CYS 62 HB2 0.02 0.17 0.23 -0.04 2.97 3.34 2f76X12 CYS 62 HB3 -0.15 -0.04 0.01 -0.04 2.97 2.76 2f76X12 PHE 63 H 0.18 0.60 0.06 -0.55 8.34 8.63 2f76X12 PHE 63 HA 0.00 0.01 0.44 -0.75 4.62 4.31 2f76X12 PHE 63 HB2 0.24 0.31 0.23 -0.04 3.15 3.89 2f76X12 PHE 63 HB3 0.62 -0.04 -0.01 -0.04 3.06 3.59 2f76X12 PHE 63 HD2 -0.12 0.01 0.08 -0.04 7.28 7.21 2f76X12 PHE 63 HE2 -0.17 0.01 0.02 -0.04 7.38 7.20 2f76X12 PHE 63 HZ -0.08 -0.00 0.02 -0.04 7.32 7.22 2f76X12 GLN 64 H 0.13 0.78 -0.24 -0.55 8.47 8.59 2f76X12 GLN 64 HA 0.14 -0.02 0.39 -0.75 4.36 4.11 2f76X12 GLN 64 HB2 -0.18 -0.03 0.03 -0.04 2.15 1.93 2f76X12 GLN 64 HB3 0.01 0.06 0.08 -0.04 2.02 2.13 2f76X12 GLN 64 HG2 0.02 -0.10 -0.22 -0.04 2.40 2.06 2f76X12 GLN 64 HG3 -0.05 0.18 0.05 -0.04 2.39 2.53 2f76X12 GLN 64 HE21 -0.02 0.92 -0.41 -0.04 6.97 7.43 2f76X12 GLN 64 HE22 0.10 -0.01 -0.53 -0.04 7.69 7.20 2f76X12 ASP 65 H 0.07 0.45 -0.39 -0.55 8.40 7.99 2f76X12 ASP 65 HA 0.04 -0.02 0.44 -0.75 4.63 4.34 2f76X12 ASP 65 HB2 0.02 0.24 0.23 -0.04 2.71 3.16 2f76X12 ASP 65 HB3 0.02 -0.08 0.06 -0.04 2.70 2.66 2f76X12 TYR 66 H 0.12 0.36 -0.21 -0.55 8.29 8.02 2f76X12 TYR 66 HA 0.00 0.05 0.54 -0.75 4.56 4.40 2f76X12 TYR 66 HB2 -0.18 -0.03 0.10 -0.04 3.06 2.91 2f76X12 TYR 66 HB3 -0.28 0.13 0.21 -0.04 2.98 3.00 2f76X12 TYR 66 HD2 -0.78 0.03 -0.07 -0.04 7.15 6.29 2f76X12 TYR 66 HE2 -0.66 -0.01 -0.04 -0.04 6.85 6.10 2f76X12 TYR 67 H 0.18 0.67 0.04 -0.55 8.29 8.63 2f76X12 TYR 67 HA -0.07 -0.01 0.44 -0.75 4.56 4.17 2f76X12 TYR 67 HB2 0.12 0.03 0.12 -0.04 3.06 3.29 2f76X12 TYR 67 HB3 0.10 0.10 0.03 -0.04 2.98 3.16 2f76X12 TYR 67 HD2 0.27 -0.02 -0.15 -0.04 7.15 7.21 2f76X12 TYR 67 HE2 -0.05 -0.02 -0.01 -0.04 6.85 6.73 2f76X12 ASN 68 H 0.13 0.74 -0.17 -0.55 8.53 8.68 2f76X12 ASN 68 HA 0.07 0.08 0.21 -0.75 4.76 4.37 2f76X12 ASN 68 HB2 0.05 0.13 0.17 -0.04 2.88 3.18 2f76X12 ASN 68 HB3 0.03 -0.10 -0.04 -0.04 2.79 2.64 2f76X12 ASN 68 HD21 0.02 -0.08 0.02 -0.04 7.03 6.95 2f76X12 ASN 68 HD22 0.02 -0.06 0.00 -0.04 7.74 7.66 2f76X12 THR 69 H 0.03 0.36 -0.31 -0.55 8.28 7.81 2f76X12 THR 69 HA 0.00 -0.00 0.39 -0.75 4.39 4.02 2f76X12 THR 69 HB 0.06 0.06 0.14 -0.04 4.32 4.54 2f76X12 THR 69 HG23 -0.03 -0.03 0.01 -0.04 1.22 1.12 2f76X12 PHE 70 H 0.13 0.48 -0.18 -0.55 8.34 8.22 2f76X12 PHE 70 HA -0.14 -0.03 0.40 -0.75 4.62 4.09 2f76X12 PHE 70 HB2 -0.32 0.10 0.19 -0.04 3.15 3.08 2f76X12 PHE 70 HB3 -0.09 -0.08 -0.02 -0.04 3.06 2.83 2f76X12 PHE 70 HD2 -0.33 0.05 0.06 -0.04 7.28 7.02 2f76X12 PHE 70 HE2 -0.04 -0.04 0.01 -0.04 7.38 7.27 2f76X12 PHE 70 HZ 0.14 -0.04 0.00 -0.04 7.32 7.38 2f76X12 GLY 71 H 0.12 0.65 -0.36 -0.55 8.43 8.30 2f76X12 GLY 71 HA2 0.04 0.01 0.26 -0.51 4.01 3.81 2f76X12 GLY 71 HA3 0.06 0.02 0.60 -0.51 4.01 4.18 2f76X12 PRO 72 HA 0.04 -0.08 0.35 -0.51 4.44 4.24 2f76X12 PRO 72 HB2 0.08 -0.00 0.13 -0.04 2.28 2.44 2f76X12 PRO 72 HB3 0.01 -0.02 0.09 -0.04 2.02 2.07 2f76X12 PRO 72 HG2 0.31 0.04 0.09 -0.04 2.03 2.43 2f76X12 PRO 72 HG3 0.14 0.02 0.06 -0.04 2.03 2.20 2f76X12 PRO 72 HD2 0.19 0.14 -0.14 -0.04 3.68 3.82 2f76X12 PRO 72 HD3 0.11 0.08 0.05 -0.04 3.65 3.85 2f76X12 GLU 73 H 0.03 0.10 0.20 -0.55 8.60 8.38 2f76X12 GLU 73 HA 0.02 0.20 0.54 -0.75 4.29 4.30 2f76X12 GLU 73 HB2 0.02 -0.11 0.09 -0.04 2.09 2.05 2f76X12 GLU 73 HB3 0.03 0.20 0.11 -0.04 1.99 2.29 2f76X12 GLU 73 HG2 0.02 -0.03 0.04 -0.04 2.34 2.33 2f76X12 GLU 73 HG3 0.02 -0.03 -0.28 -0.04 2.34 2.00 2f76X12 LYS 74 H 0.00 0.04 -0.37 -0.55 8.42 7.54 2f76X12 LYS 74 HA 0.00 -0.01 0.27 -0.75 4.32 3.83 2f76X12 LYS 74 HB2 -0.01 -0.01 0.03 -0.04 1.87 1.84 2f76X12 LYS 74 HB3 -0.01 0.04 -0.08 -0.04 1.79 1.70 2f76X12 LYS 74 HG2 0.02 0.04 -0.40 -0.04 1.46 1.08 2f76X12 LYS 74 HG3 0.01 -0.05 -0.01 -0.04 1.46 1.37 2f76X12 LYS 74 HD2 -0.01 -0.02 -0.04 -0.04 1.69 1.58 2f76X12 LYS 74 HD3 0.11 0.03 -0.08 -0.04 1.68 1.69 2f76X12 LYS 74 HE2 0.13 0.13 -0.09 -0.04 2.99 3.12 2f76X12 LYS 74 HE3 0.03 -0.09 -0.02 -0.04 2.99 2.87 2f76X12 VAL 75 H -0.11 0.08 -0.83 -0.55 8.24 6.83 2f76X12 VAL 75 HA -0.07 0.15 0.91 -0.75 4.13 4.36 2f76X12 VAL 75 HB -0.59 -0.01 0.01 -0.04 2.12 1.50 2f76X12 VAL 75 HG13 -0.86 -0.02 -0.16 -0.04 0.97 -0.10 2f76X12 VAL 75 HG23 -0.66 0.01 -0.05 -0.04 0.95 0.21 2f76X12 PRO 76 HA 0.03 0.10 0.44 -0.51 4.44 4.49 2f76X12 PRO 76 HB2 0.09 -0.14 0.00 -0.04 2.28 2.19 2f76X12 PRO 76 HB3 0.05 0.03 0.13 -0.04 2.02 2.19 2f76X12 PRO 76 HG2 0.07 -0.06 0.06 -0.04 2.03 2.06 2f76X12 PRO 76 HG3 0.04 0.12 0.04 -0.04 2.03 2.19 2f76X12 PRO 76 HD2 0.09 -0.02 0.18 -0.04 3.68 3.89 2f76X12 PRO 76 HD3 0.02 0.43 -0.20 -0.04 3.65 3.86 2f76X12 VAL 77 H 0.03 0.22 0.20 -0.55 8.24 8.14 2f76X12 VAL 77 HA 0.06 0.16 0.45 -0.75 4.13 4.04 2f76X12 VAL 77 HB 0.01 0.12 0.14 -0.04 2.12 2.35 2f76X12 VAL 77 HG13 -0.00 -0.02 -0.01 -0.04 0.97 0.90 2f76X12 VAL 77 HG23 -0.01 0.00 0.02 -0.04 0.95 0.93 2f76X12 THR 78 H 0.03 0.13 -0.23 -0.55 8.28 7.66 2f76X12 THR 78 HA -0.13 0.04 0.31 -0.75 4.39 3.86 2f76X12 THR 78 HB -0.08 0.04 0.09 -0.04 4.32 4.32 2f76X12 THR 78 HG23 0.03 0.02 0.05 -0.04 1.22 1.28 2f76X12 ALA 79 H 0.07 0.27 -1.26 -0.55 8.40 6.94 2f76X12 ALA 79 HA 0.10 0.00 0.33 -0.75 4.34 4.02 2f76X12 ALA 79 HB3 -0.12 0.08 -0.00 -0.04 1.41 1.33 2f76X12 PHE 80 H 0.15 0.65 0.02 -0.55 8.34 8.60 2f76X12 PHE 80 HA 0.20 0.03 0.39 -0.75 4.62 4.48 2f76X12 PHE 80 HB2 0.06 0.03 0.12 -0.04 3.15 3.32 2f76X12 PHE 80 HB3 -0.00 0.04 0.10 -0.04 3.06 3.15 2f76X12 PHE 80 HD2 0.11 0.01 -0.26 -0.04 7.28 7.10 2f76X12 PHE 80 HE2 0.08 0.01 -0.06 -0.04 7.38 7.37 2f76X12 PHE 80 HZ -0.07 0.01 -0.04 -0.04 7.32 7.19 2f76X12 SER 81 H 0.05 0.19 -0.25 -0.55 8.46 7.91 2f76X12 SER 81 HA 0.06 0.06 0.37 -0.75 4.49 4.22 2f76X12 SER 81 HB2 -0.19 0.04 0.04 -0.04 3.95 3.80 2f76X12 SER 81 HB3 -0.13 -0.03 0.10 -0.04 3.93 3.83 2f76X12 TYR 82 H -0.49 0.45 -0.12 -0.55 8.29 7.58 2f76X12 TYR 82 HA -0.02 0.10 0.37 -0.75 4.56 4.26 2f76X12 TYR 82 HB2 -0.05 0.10 0.05 -0.04 3.06 3.12 2f76X12 TYR 82 HB3 -0.01 -0.04 0.00 -0.04 2.98 2.89 2f76X12 TYR 82 HD2 -0.02 0.03 -0.05 -0.04 7.15 7.07 2f76X12 TYR 82 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 2f76X12 TRP 83 H 0.07 0.46 -0.39 -0.55 7.97 7.56 2f76X12 TRP 83 HA -0.17 -0.03 0.39 -0.75 4.62 4.06 2f76X12 TRP 83 HB2 -0.40 0.02 0.08 -0.04 3.23 2.89 2f76X12 TRP 83 HB3 -0.50 0.18 0.18 -0.04 3.23 3.04 2f76X12 TRP 83 HD1 -0.14 -0.02 0.10 -0.04 7.22 7.11 2f76X12 TRP 83 HE1 -0.05 -0.10 -0.10 -0.04 10.20 9.91 2f76X12 TRP 83 HE3 -0.72 0.04 -0.02 -0.04 7.59 6.85 2f76X12 TRP 83 HZ2 -0.03 -0.10 -0.15 -0.04 7.44 7.12 2f76X12 TRP 83 HZ3 0.01 0.03 -0.06 -0.04 7.13 7.07 2f76X12 TRP 83 HH2 -0.00 0.02 -0.04 -0.04 7.19 7.13 2f76X12 ASN 84 H -0.28 0.48 -0.39 -0.55 8.53 7.80 2f76X12 ASN 84 HA -0.72 -0.06 0.41 -0.75 4.76 3.63 2f76X12 ASN 84 HB2 -0.26 0.08 0.22 -0.04 2.88 2.88 2f76X12 ASN 84 HB3 -0.16 0.06 0.03 -0.04 2.79 2.68 2f76X12 ASN 84 HD21 -0.08 0.04 -0.02 -0.04 7.03 6.93 2f76X12 ASN 84 HD22 -0.08 -0.03 -0.00 -0.04 7.74 7.60 2f76X12 LEU 85 H -0.09 0.38 -0.29 -0.55 8.37 7.82 2f76X12 LEU 85 HA -0.07 0.04 0.41 -0.75 4.35 3.97 2f76X12 LEU 85 HB2 0.04 0.19 0.12 -0.04 1.64 1.94 2f76X12 LEU 85 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.56 2f76X12 LEU 85 HG 0.05 0.02 -0.16 -0.04 1.64 1.51 2f76X12 LEU 85 HD13 -0.01 -0.02 0.11 -0.04 0.93 0.97 2f76X12 LEU 85 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.83 2f76X12 ILE 86 H -0.04 0.33 -0.26 -0.55 8.25 7.73 2f76X12 ILE 86 HA 0.03 0.03 0.41 -0.75 4.18 3.90 2f76X12 ILE 86 HB 0.21 0.22 0.20 -0.04 1.89 2.48 2f76X12 ILE 86 HG12 0.13 -0.03 0.02 -0.04 1.49 1.58 2f76X12 ILE 86 HG13 0.11 0.10 0.04 -0.04 1.21 1.42 2f76X12 ILE 86 HG23 0.22 -0.05 -0.05 -0.04 0.93 1.01 2f76X12 ILE 86 HD13 0.25 -0.02 -0.02 -0.04 0.88 1.05 2f76X12 LYS 87 H -0.40 0.59 -0.09 -0.55 8.42 7.96 2f76X12 LYS 87 HA -0.15 -0.09 0.40 -0.75 4.32 3.73 2f76X12 LYS 87 HB2 -0.45 0.28 0.24 -0.04 1.87 1.90 2f76X12 LYS 87 HB3 -0.29 -0.03 0.01 -0.04 1.79 1.44 2f76X12 LYS 87 HG2 -0.51 -0.09 0.05 -0.04 1.46 0.86 2f76X12 LYS 87 HG3 -1.41 0.10 0.04 -0.04 1.46 0.15 2f76X12 LYS 87 HD2 -0.91 0.04 0.02 -0.04 1.69 0.80 2f76X12 LYS 87 HD3 -0.53 -0.01 0.01 -0.04 1.68 1.11 2f76X12 LYS 87 HE2 -3.95 0.00 -0.09 -0.04 2.99 -1.09 2f76X12 LYS 87 HE3 -1.05 0.01 -0.04 -0.04 2.99 1.88 2f76X12 GLU 88 H -0.16 0.52 -0.15 -0.55 8.60 8.27 2f76X12 GLU 88 HA -0.06 -0.03 0.40 -0.75 4.29 3.84 2f76X12 GLU 88 HB2 -0.06 0.22 0.14 -0.04 2.09 2.35 2f76X12 GLU 88 HB3 -0.04 -0.03 0.06 -0.04 1.99 1.94 2f76X12 GLU 88 HG2 -0.12 0.04 0.10 -0.04 2.34 2.32 2f76X12 GLU 88 HG3 -0.07 0.02 0.04 -0.04 2.34 2.29 2f76X12 LEU 89 H -0.04 0.36 -0.36 -0.55 8.37 7.79 2f76X12 LEU 89 HA 0.00 0.05 0.50 -0.75 4.35 4.15 2f76X12 LEU 89 HB2 0.01 0.07 0.13 -0.04 1.64 1.81 2f76X12 LEU 89 HB3 0.03 0.05 0.25 -0.04 1.64 1.92 2f76X12 LEU 89 HG 0.03 -0.04 -0.22 -0.04 1.64 1.37 2f76X12 LEU 89 HD13 0.02 -0.00 0.04 -0.04 0.93 0.95 2f76X12 LEU 89 HD23 0.04 -0.01 -0.03 -0.04 0.89 0.85 2f76X12 ILE 90 H 0.02 0.72 0.13 -0.55 8.25 8.57 2f76X12 ILE 90 HA 0.04 0.08 0.58 -0.75 4.18 4.13 2f76X12 ILE 90 HB 0.07 -0.00 0.12 -0.04 1.89 2.03 2f76X12 ILE 90 HG12 0.09 0.02 -0.00 -0.04 1.49 1.55 2f76X12 ILE 90 HG13 0.08 0.09 0.06 -0.04 1.21 1.40 2f76X12 ILE 90 HG23 0.08 -0.03 -0.05 -0.04 0.93 0.89 2f76X12 ILE 90 HD13 0.17 -0.03 -0.02 -0.04 0.88 0.97 2f76X12 ASP 91 H -0.01 0.88 0.17 -0.55 8.40 8.89 2f76X12 ASP 91 HA 0.01 -0.04 0.42 -0.75 4.63 4.26 2f76X12 ASP 91 HB2 -0.05 -0.07 0.12 -0.04 2.71 2.67 2f76X12 ASP 91 HB3 -0.04 0.00 0.09 -0.04 2.70 2.70 2f76X12 LYS 92 H -0.01 0.39 -0.21 -0.55 8.42 8.03 2f76X12 LYS 92 HA -0.00 0.04 0.44 -0.75 4.32 4.04 2f76X12 LYS 92 HB2 -0.00 0.16 0.18 -0.04 1.87 2.16 2f76X12 LYS 92 HB3 -0.00 -0.07 0.06 -0.04 1.79 1.73 2f76X12 LYS 92 HG2 -0.02 -0.12 0.18 -0.04 1.46 1.46 2f76X12 LYS 92 HG3 -0.02 -0.01 0.12 -0.04 1.46 1.52 2f76X12 LYS 92 HD2 -0.01 -0.01 0.04 -0.04 1.69 1.67 2f76X12 LYS 92 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 2f76X12 LYS 92 HE2 -0.03 -0.04 0.01 -0.04 2.99 2.89 2f76X12 LYS 92 HE3 -0.02 0.01 0.03 -0.04 2.99 2.96 2f76X12 LYS 93 H 0.01 0.33 -0.32 -0.55 8.42 7.89 2f76X12 LYS 93 HA 0.01 0.02 0.48 -0.75 4.32 4.07 2f76X12 LYS 93 HB2 0.02 0.15 0.23 -0.04 1.87 2.22 2f76X12 LYS 93 HB3 0.03 0.01 0.20 -0.04 1.79 1.99 2f76X12 LYS 93 HG2 0.02 -0.04 -0.08 -0.04 1.46 1.32 2f76X12 LYS 93 HG3 0.02 -0.04 0.12 -0.04 1.46 1.51 2f76X12 LYS 93 HD2 0.03 0.02 0.02 -0.04 1.69 1.72 2f76X12 LYS 93 HD3 0.03 -0.02 -0.01 -0.04 1.68 1.64 2f76X12 LYS 93 HE2 0.03 -0.02 -0.01 -0.04 2.99 2.95 2f76X12 LYS 93 HE3 0.02 -0.02 0.02 -0.04 2.99 2.97 2f76X12 GLU 94 H 0.02 0.66 -0.28 -0.55 8.60 8.45 2f76X12 GLU 94 HA 0.03 -0.07 0.29 -0.75 4.29 3.79 2f76X12 GLU 94 HB2 0.03 -0.02 0.14 -0.04 2.09 2.20 2f76X12 GLU 94 HB3 0.02 0.25 0.07 -0.04 1.99 2.28 2f76X12 GLU 94 HG2 0.02 0.05 -0.05 -0.04 2.34 2.32 2f76X12 GLU 94 HG3 0.03 -0.07 0.05 -0.04 2.34 2.31 2f76X12 VAL 95 H 0.01 0.22 -1.20 -0.55 8.24 6.72 2f76X12 VAL 95 HA 0.01 -0.01 0.39 -0.75 4.13 3.77 2f76X12 VAL 95 HB 0.01 -0.06 0.01 -0.04 2.12 2.04 2f76X12 VAL 95 HG13 0.00 -0.03 0.06 -0.04 0.97 0.96 2f76X12 VAL 95 HG23 0.01 -0.05 0.01 -0.04 0.95 0.88 2f76X12 ASN 96 H 0.01 1.02 -0.01 -0.55 8.53 9.01 2f76X12 ASN 96 HA 0.01 -0.08 0.39 -0.75 4.76 4.33 2f76X12 ASN 96 HB2 0.01 0.23 -0.31 -0.04 2.88 2.78 2f76X12 ASN 96 HB3 0.01 -0.19 0.24 -0.04 2.79 2.81 2f76X12 ASN 96 HD21 0.01 -0.04 0.01 -0.04 7.03 6.98 2f76X12 ASN 96 HD22 0.02 -0.06 -0.01 -0.04 7.74 7.65 2f76X12 PRO 97 HA 0.01 0.12 0.24 -0.51 4.44 4.29 2f76X12 PRO 97 HB2 0.01 -0.02 -0.03 -0.04 2.28 2.20 2f76X12 PRO 97 HB3 0.01 0.02 0.05 -0.04 2.02 2.05 2f76X12 PRO 97 HG2 0.01 0.01 0.07 -0.04 2.03 2.07 2f76X12 PRO 97 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 2f76X12 PRO 97 HD2 0.01 0.03 0.20 -0.04 3.68 3.88 2f76X12 PRO 97 HD3 0.01 0.19 0.20 -0.04 3.65 4.01 2f76X12 GLN 98 H 0.01 0.04 -0.34 -0.55 8.47 7.64 2f76X12 GLN 98 HA 0.01 0.03 0.37 -0.75 4.36 4.00 2f76X12 GLN 98 HB2 0.01 -0.03 0.06 -0.04 2.15 2.15 2f76X12 GLN 98 HB3 0.01 0.01 0.01 -0.04 2.02 2.00 2f76X12 GLN 98 HG2 0.01 0.02 -0.18 -0.04 2.40 2.20 2f76X12 GLN 98 HG3 0.01 -0.01 0.06 -0.04 2.39 2.41 2f76X12 GLN 98 HE21 0.01 -0.00 -0.02 -0.04 6.97 6.91 2f76X12 GLN 98 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2f76X12 VAL 99 H 0.01 0.32 -0.27 -0.55 8.24 7.75 2f76X12 VAL 99 HA 0.01 0.05 0.91 -0.75 4.13 4.34 2f76X12 VAL 99 HB 0.01 0.04 0.10 -0.04 2.12 2.22 2f76X12 VAL 99 HG13 0.01 -0.03 -0.08 -0.04 0.97 0.83 2f76X12 VAL 99 HG23 0.01 -0.04 -0.14 -0.04 0.95 0.74 2f76X12 MET 100 H 0.01 0.05 0.05 -0.55 8.47 8.03 2f76X12 MET 100 HA 0.01 0.32 0.63 -0.75 4.52 4.72 2f76X12 MET 100 HB2 0.00 -0.04 0.10 -0.04 2.15 2.17 2f76X12 MET 100 HB3 0.00 -0.01 0.07 -0.04 2.03 2.05 2f76X12 MET 100 HG2 0.00 0.04 -0.17 -0.04 2.63 2.46 2f76X12 MET 100 HG3 0.00 -0.05 -0.02 -0.04 2.56 2.45 2f76X12 MET 100 HE3 0.00 -0.03 0.00 -0.04 2.10 2.04