============================================================================= 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 73.039 5.596 -5.992 -99.200 -91.000 TYR 11 0.840 80.306 3.164 -7.910 -99.200 -91.000 TYR 28 0.840 74.598 -9.270 -6.129 -99.200 -91.000 PHE 34 1.000 81.525 -1.412 3.729 -99.200 -91.000 PHE 35 1.000 77.733 3.238 -1.988 -99.200 -91.000 PHE 37 1.000 77.272 -0.618 8.899 -99.200 -91.000 TRP 44 1.040 81.614 10.691 6.050 -99.200 -91.000 TRP6 44 1.020 80.922 11.629 8.144 -99.200 -91.000 PHE 45 1.000 81.470 5.977 0.311 -99.200 -91.000 TRP 56 1.040 83.109 2.394 2.530 -99.200 -91.000 TRP6 56 1.020 82.998 1.323 0.389 -99.200 -91.000 PHE 63 1.000 80.676 2.530 13.073 -99.200 -91.000 TYR 66 0.840 78.232 -2.920 17.757 -99.200 -91.000 TYR 67 0.840 75.647 -3.451 12.750 -99.200 -91.000 PHE 70 1.000 74.148 -6.021 19.407 -99.200 -91.000 PHE 80 1.000 92.595 -5.363 6.979 -99.200 -91.000 TYR 82 0.840 86.473 -4.892 -1.952 -99.200 -91.000 TRP 83 1.040 91.287 -0.718 1.782 -99.200 -91.000 TRP6 83 1.020 92.600 -0.225 3.725 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f76X6 MET 1 HA 0.01 -0.04 0.17 -0.75 4.52 3.91 2f76X6 MET 1 HB2 0.02 0.01 0.09 -0.04 2.15 2.23 2f76X6 MET 1 HB3 0.01 0.02 0.08 -0.04 2.03 2.11 2f76X6 MET 1 HG2 0.03 -0.01 0.04 -0.04 2.63 2.64 2f76X6 MET 1 HG3 0.03 -0.02 0.04 -0.04 2.56 2.57 2f76X6 MET 1 HE3 0.02 0.00 0.01 -0.04 2.10 2.09 2f76X6 GLY 2 H 0.00 0.12 0.08 -0.55 8.43 8.09 2f76X6 GLY 2 HA2 -0.00 -0.03 0.29 -0.51 4.01 3.75 2f76X6 GLY 2 HA3 0.00 0.12 0.53 -0.51 4.01 4.16 2f76X6 GLN 3 H 0.00 0.16 -0.18 -0.55 8.47 7.91 2f76X6 GLN 3 HA 0.00 0.15 0.87 -0.75 4.36 4.62 2f76X6 GLN 3 HB2 0.01 0.01 -0.06 -0.04 2.15 2.07 2f76X6 GLN 3 HB3 0.00 0.03 -0.12 -0.04 2.02 1.90 2f76X6 GLN 3 HG2 0.00 0.02 -0.09 -0.04 2.40 2.30 2f76X6 GLN 3 HG3 0.01 0.10 -0.57 -0.04 2.39 1.88 2f76X6 GLN 3 HE21 0.01 0.03 -0.06 -0.04 6.97 6.90 2f76X6 GLN 3 HE22 0.01 -0.04 -0.04 -0.04 7.69 7.58 2f76X6 GLU 4 H -0.00 0.18 0.07 -0.55 8.60 8.30 2f76X6 GLU 4 HA -0.01 -0.03 0.46 -0.75 4.29 3.96 2f76X6 GLU 4 HB2 -0.00 0.04 0.15 -0.04 2.09 2.24 2f76X6 GLU 4 HB3 -0.01 -0.00 -0.06 -0.04 1.99 1.89 2f76X6 GLU 4 HG2 -0.01 -0.02 -0.04 -0.04 2.34 2.23 2f76X6 GLU 4 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 2f76X6 LEU 5 H -0.00 0.08 0.16 -0.55 8.37 8.06 2f76X6 LEU 5 HA 0.00 0.17 0.50 -0.75 4.35 4.28 2f76X6 LEU 5 HB2 0.01 0.13 0.15 -0.04 1.64 1.88 2f76X6 LEU 5 HB3 0.01 -0.16 0.30 -0.04 1.64 1.74 2f76X6 LEU 5 HG 0.01 -0.02 -0.00 -0.04 1.64 1.59 2f76X6 LEU 5 HD13 0.01 0.03 -0.01 -0.04 0.93 0.92 2f76X6 LEU 5 HD23 0.02 -0.01 0.04 -0.04 0.89 0.91 2f76X6 SER 6 H 0.02 0.13 0.22 -0.55 8.46 8.28 2f76X6 SER 6 HA 0.02 0.27 0.66 -0.75 4.49 4.69 2f76X6 SER 6 HB2 0.12 -0.05 0.15 -0.04 3.95 4.13 2f76X6 SER 6 HB3 0.03 0.24 -0.09 -0.04 3.93 4.08 2f76X6 GLN 7 H 0.01 0.30 0.15 -0.55 8.47 8.38 2f76X6 GLN 7 HA -0.03 0.08 0.37 -0.75 4.36 4.02 2f76X6 GLN 7 HB2 -0.14 0.03 0.09 -0.04 2.15 2.09 2f76X6 GLN 7 HB3 -0.11 0.05 0.06 -0.04 2.02 1.98 2f76X6 GLN 7 HG2 -0.04 0.03 0.06 -0.04 2.40 2.41 2f76X6 GLN 7 HG3 -0.03 -0.02 0.12 -0.04 2.39 2.42 2f76X6 GLN 7 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 2f76X6 GLN 7 HE22 -0.04 0.04 0.01 -0.04 7.69 7.66 2f76X6 HIS 8 H 0.07 0.06 -0.51 -0.55 8.41 7.49 2f76X6 HIS 8 HA -0.18 0.11 0.38 -0.75 4.63 4.18 2f76X6 HIS 8 HB2 -0.11 -0.05 0.03 -0.04 3.26 3.09 2f76X6 HIS 8 HB3 -0.27 0.08 -0.03 -0.04 3.20 2.94 2f76X6 HIS 8 HD2 -0.44 0.05 -0.00 -0.04 6.97 6.52 2f76X6 HIS 8 HE1 -0.08 0.04 -0.00 -0.04 7.75 7.66 2f76X6 GLU 9 H 0.04 0.35 -0.12 -0.55 8.60 8.32 2f76X6 GLU 9 HA 0.02 0.07 0.44 -0.75 4.29 4.06 2f76X6 GLU 9 HB2 0.01 -0.08 0.25 -0.04 2.09 2.23 2f76X6 GLU 9 HB3 -0.01 0.04 0.00 -0.04 1.99 1.97 2f76X6 GLU 9 HG2 0.04 0.02 0.07 -0.04 2.34 2.42 2f76X6 GLU 9 HG3 0.01 0.04 0.07 -0.04 2.34 2.41 2f76X6 ARG 10 H -0.01 0.24 -0.18 -0.55 8.46 7.96 2f76X6 ARG 10 HA -0.03 0.05 0.44 -0.75 4.34 4.04 2f76X6 ARG 10 HB2 -0.01 0.12 0.14 -0.04 1.90 2.10 2f76X6 ARG 10 HB3 -0.02 0.01 0.02 -0.04 1.80 1.77 2f76X6 ARG 10 HG2 -0.03 0.01 -0.00 -0.04 1.67 1.61 2f76X6 ARG 10 HG3 -0.02 -0.03 -0.01 -0.04 1.67 1.57 2f76X6 ARG 10 HD2 -0.02 -0.02 -0.02 -0.04 3.22 3.12 2f76X6 ARG 10 HD3 -0.02 0.03 -0.01 -0.04 3.22 3.18 2f76X6 TYR 11 H 0.05 0.53 -0.19 -0.55 8.29 8.12 2f76X6 TYR 11 HA -0.07 0.03 0.40 -0.75 4.56 4.17 2f76X6 TYR 11 HB2 -0.19 0.02 0.10 -0.04 3.06 2.94 2f76X6 TYR 11 HB3 -0.22 0.16 0.20 -0.04 2.98 3.08 2f76X6 TYR 11 HD2 -0.15 0.01 -0.08 -0.04 7.15 6.89 2f76X6 TYR 11 HE2 0.01 0.01 -0.05 -0.04 6.85 6.79 2f76X6 VAL 12 H 0.06 0.49 -0.11 -0.55 8.24 8.13 2f76X6 VAL 12 HA -0.00 0.05 0.42 -0.75 4.13 3.85 2f76X6 VAL 12 HB 0.06 0.10 0.10 -0.04 2.12 2.35 2f76X6 VAL 12 HG13 0.11 0.02 -0.05 -0.04 0.97 1.01 2f76X6 VAL 12 HG23 0.22 -0.02 -0.11 -0.04 0.95 1.00 2f76X6 GLU 13 H -0.02 0.35 -0.36 -0.55 8.60 8.03 2f76X6 GLU 13 HA 0.01 -0.03 0.47 -0.75 4.29 3.99 2f76X6 GLU 13 HB2 -0.05 0.15 0.22 -0.04 2.09 2.37 2f76X6 GLU 13 HB3 -0.06 -0.03 0.04 -0.04 1.99 1.90 2f76X6 GLU 13 HG2 -0.14 -0.09 0.06 -0.04 2.34 2.12 2f76X6 GLU 13 HG3 -0.05 0.18 0.10 -0.04 2.34 2.53 2f76X6 GLN 14 H -0.10 0.54 -0.17 -0.55 8.47 8.20 2f76X6 GLN 14 HA -0.05 0.02 0.46 -0.75 4.36 4.03 2f76X6 GLN 14 HB2 -0.21 0.17 0.19 -0.04 2.15 2.26 2f76X6 GLN 14 HB3 -0.10 -0.04 0.02 -0.04 2.02 1.87 2f76X6 GLN 14 HG2 -0.05 -0.04 0.04 -0.04 2.40 2.31 2f76X6 GLN 14 HG3 -0.06 0.18 0.08 -0.04 2.39 2.55 2f76X6 GLN 14 HE21 -0.02 -0.02 -0.04 -0.04 6.97 6.84 2f76X6 GLN 14 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 2f76X6 LEU 15 H -0.18 0.41 -0.21 -0.55 8.37 7.85 2f76X6 LEU 15 HA -0.04 0.03 0.41 -0.75 4.35 4.00 2f76X6 LEU 15 HB2 0.00 0.14 0.16 -0.04 1.64 1.90 2f76X6 LEU 15 HB3 0.11 -0.04 0.00 -0.04 1.64 1.67 2f76X6 LEU 15 HG -0.53 0.19 0.10 -0.04 1.64 1.36 2f76X6 LEU 15 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 2f76X6 LEU 15 HD23 -0.04 -0.01 -0.00 -0.04 0.89 0.79 2f76X6 LYS 16 H 0.01 0.45 -0.17 -0.55 8.42 8.15 2f76X6 LYS 16 HA 0.03 -0.01 0.33 -0.75 4.32 3.92 2f76X6 LYS 16 HB2 0.05 0.00 0.13 -0.04 1.87 2.01 2f76X6 LYS 16 HB3 0.03 0.14 0.16 -0.04 1.79 2.08 2f76X6 LYS 16 HG2 0.03 0.02 -0.21 -0.04 1.46 1.26 2f76X6 LYS 16 HG3 0.02 0.05 0.04 -0.04 1.46 1.53 2f76X6 LYS 16 HD2 0.13 -0.13 0.05 -0.04 1.69 1.70 2f76X6 LYS 16 HD3 0.09 0.02 0.03 -0.04 1.68 1.78 2f76X6 LYS 16 HE2 0.05 0.04 -0.03 -0.04 2.99 3.02 2f76X6 LYS 16 HE3 0.04 0.22 -0.03 -0.04 2.99 3.18 2f76X6 GLN 17 H 0.00 0.43 -0.21 -0.55 8.47 8.15 2f76X6 GLN 17 HA 0.01 0.02 0.41 -0.75 4.36 4.05 2f76X6 GLN 17 HB2 -0.01 0.11 0.20 -0.04 2.15 2.41 2f76X6 GLN 17 HB3 -0.00 -0.02 0.04 -0.04 2.02 2.00 2f76X6 GLN 17 HG2 -0.00 0.12 0.14 -0.04 2.40 2.62 2f76X6 GLN 17 HG3 -0.01 -0.03 0.04 -0.04 2.39 2.34 2f76X6 GLN 17 HE21 0.01 -0.02 -0.00 -0.04 6.97 6.91 2f76X6 GLN 17 HE22 0.01 -0.01 -0.00 -0.04 7.69 7.65 2f76X6 ALA 18 H 0.00 0.51 -0.03 -0.55 8.40 8.34 2f76X6 ALA 18 HA 0.02 0.04 0.43 -0.75 4.34 4.07 2f76X6 ALA 18 HB3 0.01 0.04 0.09 -0.04 1.41 1.51 2f76X6 LEU 19 H 0.06 0.81 -0.01 -0.55 8.37 8.67 2f76X6 LEU 19 HA 0.09 0.04 0.41 -0.75 4.35 4.13 2f76X6 LEU 19 HB2 0.14 0.20 0.07 -0.04 1.64 2.01 2f76X6 LEU 19 HB3 0.23 -0.10 -0.07 -0.04 1.64 1.66 2f76X6 LEU 19 HG 0.38 -0.06 -0.06 -0.04 1.64 1.86 2f76X6 LEU 19 HD13 0.14 -0.01 -0.06 -0.04 0.93 0.96 2f76X6 LEU 19 HD23 0.11 0.04 0.00 -0.04 0.89 1.00 2f76X6 LYS 20 H 0.05 0.66 -0.22 -0.55 8.42 8.36 2f76X6 LYS 20 HA 0.05 0.16 0.58 -0.75 4.32 4.35 2f76X6 LYS 20 HB2 0.03 0.06 0.20 -0.04 1.87 2.12 2f76X6 LYS 20 HB3 0.03 0.13 0.20 -0.04 1.79 2.10 2f76X6 LYS 20 HG2 0.02 -0.04 -0.09 -0.04 1.46 1.32 2f76X6 LYS 20 HG3 0.03 0.11 0.17 -0.04 1.46 1.73 2f76X6 LYS 20 HD2 0.02 -0.06 0.01 -0.04 1.69 1.63 2f76X6 LYS 20 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 2f76X6 LYS 20 HE2 0.02 0.01 -0.01 -0.04 2.99 2.96 2f76X6 LYS 20 HE3 0.02 -0.02 0.01 -0.04 2.99 2.96 2f76X6 THR 21 H 0.03 0.43 -0.33 -0.55 8.28 7.86 2f76X6 THR 21 HA 0.02 0.03 0.48 -0.75 4.39 4.16 2f76X6 THR 21 HB 0.01 -0.07 0.14 -0.04 4.32 4.36 2f76X6 THR 21 HG23 0.01 0.03 0.08 -0.04 1.22 1.31 2f76X6 ARG 22 H 0.04 0.40 -0.60 -0.55 8.46 7.75 2f76X6 ARG 22 HA 0.02 0.13 0.72 -0.75 4.34 4.45 2f76X6 ARG 22 HB2 0.05 0.05 0.07 -0.04 1.90 2.02 2f76X6 ARG 22 HB3 0.01 -0.04 0.11 -0.04 1.80 1.85 2f76X6 ARG 22 HG2 0.02 -0.00 -0.09 -0.04 1.67 1.56 2f76X6 ARG 22 HG3 0.04 0.23 0.08 -0.04 1.67 1.98 2f76X6 ARG 22 HD2 0.04 -0.08 -0.05 -0.04 3.22 3.09 2f76X6 ARG 22 HD3 0.02 -0.00 -0.02 -0.04 3.22 3.18 2f76X6 GLY 23 H 0.03 0.33 -0.20 -0.55 8.43 8.05 2f76X6 GLY 23 HA2 0.02 0.02 0.25 -0.51 4.01 3.79 2f76X6 GLY 23 HA3 0.02 0.15 0.87 -0.51 4.01 4.54 2f76X6 VAL 24 H 0.06 0.24 0.18 -0.55 8.24 8.16 2f76X6 VAL 24 HA 0.11 0.10 0.78 -0.75 4.13 4.36 2f76X6 VAL 24 HB 0.12 0.04 -0.42 -0.04 2.12 1.82 2f76X6 VAL 24 HG13 0.09 -0.05 -0.19 -0.04 0.97 0.78 2f76X6 VAL 24 HG23 0.26 0.02 -0.13 -0.04 0.95 1.06 2f76X6 LYS 25 H 0.06 0.17 0.01 -0.55 8.42 8.09 2f76X6 LYS 25 HA 0.02 0.21 0.84 -0.75 4.32 4.63 2f76X6 LYS 25 HB2 0.02 0.08 -0.15 -0.04 1.87 1.78 2f76X6 LYS 25 HB3 0.02 -0.02 0.16 -0.04 1.79 1.91 2f76X6 LYS 25 HG2 0.01 -0.07 -0.03 -0.04 1.46 1.33 2f76X6 LYS 25 HG3 0.01 0.03 -0.00 -0.04 1.46 1.46 2f76X6 LYS 25 HD2 0.01 0.05 -0.03 -0.04 1.69 1.68 2f76X6 LYS 25 HD3 0.01 -0.01 0.01 -0.04 1.68 1.65 2f76X6 LYS 25 HE2 0.01 -0.04 -0.02 -0.04 2.99 2.90 2f76X6 LYS 25 HE3 0.01 0.01 -0.03 -0.04 2.99 2.94 2f76X6 VAL 26 H -0.03 0.29 -0.10 -0.55 8.24 7.84 2f76X6 VAL 26 HA -0.04 0.15 0.90 -0.75 4.13 4.38 2f76X6 VAL 26 HB -0.25 0.00 -0.02 -0.04 2.12 1.80 2f76X6 VAL 26 HG13 -0.13 0.01 -0.12 -0.04 0.97 0.68 2f76X6 VAL 26 HG23 -0.06 -0.00 -0.18 -0.04 0.95 0.67 2f76X6 LYS 27 H -0.06 0.16 0.12 -0.55 8.42 8.08 2f76X6 LYS 27 HA -0.02 0.12 0.43 -0.75 4.32 4.10 2f76X6 LYS 27 HB2 -0.16 -0.10 0.09 -0.04 1.87 1.66 2f76X6 LYS 27 HB3 -0.21 0.00 0.13 -0.04 1.79 1.67 2f76X6 LYS 27 HG2 -0.05 0.01 0.13 -0.04 1.46 1.51 2f76X6 LYS 27 HG3 -0.07 0.07 0.06 -0.04 1.46 1.48 2f76X6 LYS 27 HD2 -0.02 0.01 0.02 -0.04 1.69 1.66 2f76X6 LYS 27 HD3 -0.02 -0.05 -0.16 -0.04 1.68 1.41 2f76X6 LYS 27 HE2 -0.02 0.04 -0.01 -0.04 2.99 2.96 2f76X6 LYS 27 HE3 -0.02 0.01 0.00 -0.04 2.99 2.95 2f76X6 TYR 28 H 0.09 0.21 0.21 -0.55 8.29 8.24 2f76X6 TYR 28 HA 0.01 0.15 0.41 -0.75 4.56 4.38 2f76X6 TYR 28 HB2 0.02 0.04 0.02 -0.04 3.06 3.10 2f76X6 TYR 28 HB3 0.01 0.09 0.16 -0.04 2.98 3.19 2f76X6 TYR 28 HD2 0.02 0.02 -0.13 -0.04 7.15 7.02 2f76X6 TYR 28 HE2 0.02 0.06 0.01 -0.04 6.85 6.90 2f76X6 ALA 29 H -1.45 0.11 -0.11 -0.55 8.40 6.40 2f76X6 ALA 29 HA -0.08 0.08 0.36 -0.75 4.34 3.95 2f76X6 ALA 29 HB3 -0.41 0.05 0.04 -0.04 1.41 1.05 2f76X6 ASP 30 H -0.15 0.10 -0.48 -0.55 8.40 7.32 2f76X6 ASP 30 HA 0.03 0.15 0.41 -0.75 4.63 4.47 2f76X6 ASP 30 HB2 -0.05 -0.06 0.10 -0.04 2.71 2.66 2f76X6 ASP 30 HB3 -0.04 0.18 0.08 -0.04 2.70 2.87 2f76X6 LEU 31 H 0.06 0.33 -0.15 -0.55 8.37 8.07 2f76X6 LEU 31 HA 0.38 0.05 0.42 -0.75 4.35 4.44 2f76X6 LEU 31 HB2 0.16 0.10 0.13 -0.04 1.64 1.99 2f76X6 LEU 31 HB3 0.31 -0.02 0.01 -0.04 1.64 1.91 2f76X6 LEU 31 HG -0.05 0.03 -0.02 -0.04 1.64 1.55 2f76X6 LEU 31 HD13 -0.06 0.02 -0.05 -0.04 0.93 0.80 2f76X6 LEU 31 HD23 -0.04 -0.00 -0.06 -0.04 0.89 0.74 2f76X6 LEU 32 H 0.18 0.64 -0.12 -0.55 8.37 8.53 2f76X6 LEU 32 HA 0.20 0.02 0.42 -0.75 4.35 4.23 2f76X6 LEU 32 HB2 0.22 -0.01 0.06 -0.04 1.64 1.86 2f76X6 LEU 32 HB3 0.17 0.06 0.17 -0.04 1.64 1.99 2f76X6 LEU 32 HG 0.13 0.04 -0.23 -0.04 1.64 1.54 2f76X6 LEU 32 HD13 0.06 -0.02 0.01 -0.04 0.93 0.94 2f76X6 LEU 32 HD23 0.15 -0.02 -0.02 -0.04 0.89 0.97 2f76X6 LYS 33 H 0.17 0.75 -0.05 -0.55 8.42 8.74 2f76X6 LYS 33 HA 0.19 0.01 0.45 -0.75 4.32 4.21 2f76X6 LYS 33 HB2 0.15 0.15 0.21 -0.04 1.87 2.34 2f76X6 LYS 33 HB3 0.18 -0.04 0.02 -0.04 1.79 1.90 2f76X6 LYS 33 HG2 0.11 -0.06 0.04 -0.04 1.46 1.51 2f76X6 LYS 33 HG3 0.10 0.07 0.13 -0.04 1.46 1.71 2f76X6 LYS 33 HD2 0.05 0.03 -0.04 -0.04 1.69 1.69 2f76X6 LYS 33 HD3 0.08 -0.02 0.02 -0.04 1.68 1.72 2f76X6 LYS 33 HE2 0.02 -0.08 -0.01 -0.04 2.99 2.88 2f76X6 LYS 33 HE3 0.02 -0.02 -0.03 -0.04 2.99 2.92 2f76X6 PHE 34 H 0.37 0.67 -0.09 -0.55 8.34 8.74 2f76X6 PHE 34 HA 0.21 0.01 0.40 -0.75 4.62 4.49 2f76X6 PHE 34 HB2 0.11 0.05 0.12 -0.04 3.15 3.38 2f76X6 PHE 34 HB3 0.30 0.02 0.15 -0.04 3.06 3.49 2f76X6 PHE 34 HD2 0.09 -0.02 0.02 -0.04 7.28 7.33 2f76X6 PHE 34 HE2 -0.67 -0.02 -0.06 -0.04 7.38 6.58 2f76X6 PHE 34 HZ -0.63 0.06 -0.09 -0.04 7.32 6.62 2f76X6 PHE 35 H 0.44 0.54 -0.35 -0.55 8.34 8.43 2f76X6 PHE 35 HA -0.08 0.01 0.40 -0.75 4.62 4.19 2f76X6 PHE 35 HB2 0.15 0.11 0.15 -0.04 3.15 3.53 2f76X6 PHE 35 HB3 0.08 0.10 0.14 -0.04 3.06 3.34 2f76X6 PHE 35 HD2 -0.06 0.00 -0.21 -0.04 7.28 6.97 2f76X6 PHE 35 HE2 -0.33 -0.00 -0.04 -0.04 7.38 6.97 2f76X6 PHE 35 HZ -0.49 -0.00 -0.02 -0.04 7.32 6.77 2f76X6 ASP 36 H 0.30 0.42 -0.19 -0.55 8.40 8.37 2f76X6 ASP 36 HA 0.14 0.05 0.44 -0.75 4.63 4.51 2f76X6 ASP 36 HB2 0.17 0.13 0.17 -0.04 2.71 3.14 2f76X6 ASP 36 HB3 0.09 -0.03 -0.02 -0.04 2.70 2.69 2f76X6 PHE 37 H 0.30 0.44 -0.29 -0.55 8.34 8.24 2f76X6 PHE 37 HA 0.02 0.00 0.36 -0.75 4.62 4.25 2f76X6 PHE 37 HB2 0.18 0.05 0.07 -0.04 3.15 3.41 2f76X6 PHE 37 HB3 0.30 0.16 0.16 -0.04 3.06 3.64 2f76X6 PHE 37 HD2 0.05 0.02 -0.25 -0.04 7.28 7.06 2f76X6 PHE 37 HE2 -0.60 0.00 -0.09 -0.04 7.38 6.65 2f76X6 PHE 37 HZ -0.26 0.01 -0.07 -0.04 7.32 6.96 2f76X6 VAL 38 H 0.07 0.54 -0.13 -0.55 8.24 8.17 2f76X6 VAL 38 HA -0.08 -0.01 0.38 -0.75 4.13 3.67 2f76X6 VAL 38 HB 0.05 -0.07 0.09 -0.04 2.12 2.15 2f76X6 VAL 38 HG13 -0.82 0.05 0.10 -0.04 0.97 0.26 2f76X6 VAL 38 HG23 -0.82 0.04 -0.04 -0.04 0.95 0.09 2f76X6 LYS 39 H -0.22 0.26 -0.40 -0.55 8.42 7.51 2f76X6 LYS 39 HA -0.33 0.32 0.30 -0.75 4.32 3.86 2f76X6 LYS 39 HB2 -0.10 0.08 0.14 -0.04 1.87 1.95 2f76X6 LYS 39 HB3 -0.07 0.03 0.07 -0.04 1.79 1.78 2f76X6 LYS 39 HG2 -0.11 -0.04 -0.03 -0.04 1.46 1.24 2f76X6 LYS 39 HG3 -0.09 0.13 0.11 -0.04 1.46 1.57 2f76X6 LYS 39 HD2 0.15 -0.03 -0.01 -0.04 1.69 1.76 2f76X6 LYS 39 HD3 -0.01 -0.05 -0.02 -0.04 1.68 1.56 2f76X6 LYS 39 HE2 -0.06 -0.01 0.00 -0.04 2.99 2.88 2f76X6 LYS 39 HE3 -0.01 0.06 0.03 -0.04 2.99 3.03 2f76X6 ASP 40 H -0.22 0.43 -0.34 -0.55 8.40 7.73 2f76X6 ASP 40 HA -0.18 0.02 0.47 -0.75 4.63 4.18 2f76X6 ASP 40 HB2 -0.34 0.11 0.18 -0.04 2.71 2.62 2f76X6 ASP 40 HB3 -0.20 -0.07 -0.01 -0.04 2.70 2.38 2f76X6 THR 41 H -0.38 0.47 -0.03 -0.55 8.28 7.80 2f76X6 THR 41 HA -0.22 0.11 0.70 -0.75 4.39 4.22 2f76X6 THR 41 HB -0.13 -0.05 0.10 -0.04 4.32 4.19 2f76X6 THR 41 HG23 -0.10 -0.03 -0.04 -0.04 1.22 1.01 2f76X6 CYS 42 H -0.46 0.19 -0.58 -0.55 8.50 7.10 2f76X6 CYS 42 HA -1.38 0.00 0.67 -0.75 4.58 3.11 2f76X6 CYS 42 HB2 -0.42 -0.13 -0.01 -0.04 2.97 2.37 2f76X6 CYS 42 HB3 -0.68 -0.03 0.10 -0.04 2.97 2.31 2f76X6 PRO 43 HA -0.32 0.15 0.49 -0.51 4.44 4.25 2f76X6 PRO 43 HB2 -0.23 -0.08 0.02 -0.04 2.28 1.94 2f76X6 PRO 43 HB3 -0.20 -0.01 0.11 -0.04 2.02 1.88 2f76X6 PRO 43 HG2 -0.33 -0.05 0.05 -0.04 2.03 1.65 2f76X6 PRO 43 HG3 -0.31 0.14 0.06 -0.04 2.03 1.88 2f76X6 PRO 43 HD2 -1.39 -0.00 0.08 -0.04 3.68 2.33 2f76X6 PRO 43 HD3 -0.67 0.19 -0.30 -0.04 3.65 2.83 2f76X6 TRP 44 H -0.96 0.01 -0.24 -0.55 7.97 6.23 2f76X6 TRP 44 HA -0.04 0.03 0.37 -0.75 4.62 4.23 2f76X6 TRP 44 HB2 -0.07 -0.11 0.13 -0.04 3.23 3.14 2f76X6 TRP 44 HB3 -0.06 -0.02 0.07 -0.04 3.23 3.19 2f76X6 TRP 44 HD1 -0.27 0.05 -0.55 -0.04 7.22 6.40 2f76X6 TRP 44 HE1 -0.20 0.00 -0.10 -0.04 10.20 9.86 2f76X6 TRP 44 HE3 -0.06 -0.03 0.01 -0.04 7.59 7.47 2f76X6 TRP 44 HZ2 -0.11 0.02 0.03 -0.04 7.44 7.34 2f76X6 TRP 44 HZ3 -0.05 -0.02 0.01 -0.04 7.13 7.03 2f76X6 TRP 44 HH2 -0.05 -0.00 0.03 -0.04 7.19 7.12 2f76X6 PHE 45 H 0.32 0.10 0.10 -0.55 8.34 8.32 2f76X6 PHE 45 HA 0.04 0.03 0.34 -0.75 4.62 4.27 2f76X6 PHE 45 HB2 -0.14 0.13 -0.45 -0.04 3.15 2.65 2f76X6 PHE 45 HB3 -0.10 -0.09 -0.10 -0.04 3.06 2.72 2f76X6 PHE 45 HD2 -0.34 0.03 -0.01 -0.04 7.28 6.92 2f76X6 PHE 45 HE2 -1.19 -0.04 0.01 -0.04 7.38 6.11 2f76X6 PHE 45 HZ -3.72 -0.06 -0.01 -0.04 7.32 3.50 2f76X6 PRO 46 HA 0.10 0.04 0.45 -0.51 4.44 4.52 2f76X6 PRO 46 HB2 0.05 0.02 -0.02 -0.04 2.28 2.29 2f76X6 PRO 46 HB3 0.05 0.03 0.09 -0.04 2.02 2.15 2f76X6 PRO 46 HG2 0.07 0.05 0.06 -0.04 2.03 2.17 2f76X6 PRO 46 HG3 0.06 0.06 0.05 -0.04 2.03 2.16 2f76X6 PRO 46 HD2 0.16 0.01 0.23 -0.04 3.68 4.04 2f76X6 PRO 46 HD3 0.20 0.25 0.12 -0.04 3.65 4.18 2f76X6 GLN 47 H 0.05 0.22 0.23 -0.55 8.47 8.42 2f76X6 GLN 47 HA -0.01 0.07 0.52 -0.75 4.36 4.19 2f76X6 GLN 47 HB2 0.00 0.15 -0.33 -0.04 2.15 1.93 2f76X6 GLN 47 HB3 0.03 -0.07 -0.06 -0.04 2.02 1.88 2f76X6 GLN 47 HG2 -0.04 -0.01 -0.04 -0.04 2.40 2.27 2f76X6 GLN 47 HG3 -0.02 0.00 0.07 -0.04 2.39 2.40 2f76X6 GLN 47 HE21 -0.06 -0.00 0.10 -0.04 6.97 6.96 2f76X6 GLN 47 HE22 -0.12 -0.00 0.05 -0.04 7.69 7.57 2f76X6 GLU 48 H -0.01 0.19 0.15 -0.55 8.60 8.39 2f76X6 GLU 48 HA 0.02 0.18 0.95 -0.75 4.29 4.68 2f76X6 GLU 48 HB2 0.00 -0.00 -0.03 -0.04 2.09 2.02 2f76X6 GLU 48 HB3 -0.01 0.00 0.08 -0.04 1.99 2.03 2f76X6 GLU 48 HG2 0.01 0.02 -0.12 -0.04 2.34 2.21 2f76X6 GLU 48 HG3 0.01 0.01 0.09 -0.04 2.34 2.41 2f76X6 GLY 49 H 0.02 0.18 0.15 -0.55 8.43 8.23 2f76X6 GLY 49 HA2 0.01 0.01 0.30 -0.51 4.01 3.83 2f76X6 GLY 49 HA3 0.01 0.13 0.92 -0.51 4.01 4.56 2f76X6 THR 50 H 0.02 0.11 0.08 -0.55 8.28 7.94 2f76X6 THR 50 HA 0.04 0.07 0.35 -0.75 4.39 4.09 2f76X6 THR 50 HB 0.06 -0.03 0.07 -0.04 4.32 4.38 2f76X6 THR 50 HG23 0.03 0.01 0.05 -0.04 1.22 1.27 2f76X6 ILE 51 H 0.08 0.11 0.10 -0.55 8.25 8.00 2f76X6 ILE 51 HA 0.10 0.04 0.36 -0.75 4.18 3.94 2f76X6 ILE 51 HB 0.20 0.01 0.13 -0.04 1.89 2.18 2f76X6 ILE 51 HG12 0.12 0.02 0.05 -0.04 1.49 1.63 2f76X6 ILE 51 HG13 0.09 0.04 0.11 -0.04 1.21 1.41 2f76X6 ILE 51 HG23 0.25 -0.06 -0.07 -0.04 0.93 1.01 2f76X6 ILE 51 HD13 0.11 0.02 0.06 -0.04 0.88 1.03 2f76X6 ASP 52 H 0.10 0.17 0.17 -0.55 8.40 8.28 2f76X6 ASP 52 HA 0.07 0.14 0.35 -0.75 4.63 4.44 2f76X6 ASP 52 HB2 0.07 0.21 0.10 -0.04 2.71 3.05 2f76X6 ASP 52 HB3 0.12 -0.08 0.13 -0.04 2.70 2.84 2f76X6 ILE 53 H 0.18 0.09 -0.14 -0.55 8.25 7.83 2f76X6 ILE 53 HA 0.36 0.14 0.37 -0.75 4.18 4.29 2f76X6 ILE 53 HB 0.24 -0.01 -0.00 -0.04 1.89 2.08 2f76X6 ILE 53 HG12 0.52 0.05 0.02 -0.04 1.49 2.04 2f76X6 ILE 53 HG13 0.27 -0.03 0.03 -0.04 1.21 1.44 2f76X6 ILE 53 HG23 0.12 -0.00 -0.07 -0.04 0.93 0.93 2f76X6 ILE 53 HD13 0.28 0.02 -0.01 -0.04 0.88 1.12 2f76X6 LYS 54 H 0.10 0.22 -0.73 -0.55 8.42 7.46 2f76X6 LYS 54 HA -0.48 -0.01 0.25 -0.75 4.32 3.33 2f76X6 LYS 54 HB2 0.15 -0.01 0.05 -0.04 1.87 2.02 2f76X6 LYS 54 HB3 0.02 0.10 -0.04 -0.04 1.79 1.83 2f76X6 LYS 54 HG2 -0.06 -0.01 -0.12 -0.04 1.46 1.23 2f76X6 LYS 54 HG3 0.14 -0.04 0.01 -0.04 1.46 1.53 2f76X6 LYS 54 HD2 0.19 -0.04 -0.02 -0.04 1.69 1.78 2f76X6 LYS 54 HD3 0.08 0.03 -0.07 -0.04 1.68 1.68 2f76X6 LYS 54 HE2 0.11 0.01 -0.05 -0.04 2.99 3.02 2f76X6 LYS 54 HE3 0.31 -0.01 -0.03 -0.04 2.99 3.23 2f76X6 ARG 55 H -0.00 0.40 -0.35 -0.55 8.46 7.96 2f76X6 ARG 55 HA -0.06 0.03 0.39 -0.75 4.34 3.94 2f76X6 ARG 55 HB2 0.01 0.19 0.05 -0.04 1.90 2.11 2f76X6 ARG 55 HB3 -0.04 -0.00 -0.04 -0.04 1.80 1.68 2f76X6 ARG 55 HG2 -0.06 -0.04 -0.02 -0.04 1.67 1.52 2f76X6 ARG 55 HG3 -0.03 0.00 -0.01 -0.04 1.67 1.59 2f76X6 ARG 55 HD2 -0.08 0.07 -0.03 -0.04 3.22 3.13 2f76X6 ARG 55 HD3 -0.18 -0.01 -0.03 -0.04 3.22 2.97 2f76X6 TRP 56 H 0.14 0.24 -0.24 -0.55 7.97 7.56 2f76X6 TRP 56 HA -0.25 0.10 0.41 -0.75 4.62 4.13 2f76X6 TRP 56 HB2 -0.14 0.06 0.10 -0.04 3.23 3.21 2f76X6 TRP 56 HB3 -0.02 0.06 0.21 -0.04 3.23 3.44 2f76X6 TRP 56 HD1 -0.29 -0.02 0.10 -0.04 7.22 6.96 2f76X6 TRP 56 HE1 -1.52 0.03 -0.05 -0.04 10.20 8.63 2f76X6 TRP 56 HE3 0.27 -0.03 -0.01 -0.04 7.59 7.78 2f76X6 TRP 56 HZ2 -0.81 -0.01 -0.22 -0.04 7.44 6.36 2f76X6 TRP 56 HZ3 0.27 -0.03 -0.04 -0.04 7.13 7.30 2f76X6 TRP 56 HH2 0.31 -0.03 -0.05 -0.04 7.19 7.38 2f76X6 ARG 57 H -0.32 0.62 -0.04 -0.55 8.46 8.17 2f76X6 ARG 57 HA -0.50 0.01 0.38 -0.75 4.34 3.48 2f76X6 ARG 57 HB2 -1.38 0.09 -0.02 -0.04 1.90 0.55 2f76X6 ARG 57 HB3 -0.83 -0.04 0.01 -0.04 1.80 0.90 2f76X6 ARG 57 HG2 -0.76 0.31 -0.03 -0.04 1.67 1.15 2f76X6 ARG 57 HG3 -2.11 -0.04 -0.07 -0.04 1.67 -0.60 2f76X6 ARG 57 HD2 -0.62 0.01 -0.05 -0.04 3.22 2.52 2f76X6 ARG 57 HD3 -1.07 -0.04 -0.13 -0.04 3.22 1.95 2f76X6 ARG 58 H -0.30 0.51 -0.35 -0.55 8.46 7.76 2f76X6 ARG 58 HA -0.13 -0.02 0.37 -0.75 4.34 3.81 2f76X6 ARG 58 HB2 -0.10 0.15 0.20 -0.04 1.90 2.11 2f76X6 ARG 58 HB3 -0.04 -0.03 -0.04 -0.04 1.80 1.65 2f76X6 ARG 58 HG2 -0.06 -0.07 0.02 -0.04 1.67 1.53 2f76X6 ARG 58 HG3 -0.23 0.09 0.04 -0.04 1.67 1.52 2f76X6 ARG 58 HD2 -0.06 -0.01 -0.18 -0.04 3.22 2.92 2f76X6 ARG 58 HD3 -0.02 -0.01 -0.04 -0.04 3.22 3.10 2f76X6 VAL 59 H -0.04 0.51 -0.23 -0.55 8.24 7.93 2f76X6 VAL 59 HA -0.09 0.02 0.42 -0.75 4.13 3.73 2f76X6 VAL 59 HB 0.03 0.15 0.16 -0.04 2.12 2.43 2f76X6 VAL 59 HG13 -0.55 -0.01 -0.11 -0.04 0.97 0.26 2f76X6 VAL 59 HG23 0.00 0.00 0.05 -0.04 0.95 0.96 2f76X6 GLY 60 H 0.04 0.44 -0.18 -0.55 8.43 8.18 2f76X6 GLY 60 HA2 0.04 0.02 0.43 -0.51 4.01 3.98 2f76X6 GLY 60 HA3 -0.10 0.07 0.28 -0.51 4.01 3.75 2f76X6 ASP 61 H -0.09 0.92 0.00 -0.55 8.40 8.69 2f76X6 ASP 61 HA 0.01 -0.05 0.35 -0.75 4.63 4.19 2f76X6 ASP 61 HB2 0.02 0.12 0.14 -0.04 2.71 2.96 2f76X6 ASP 61 HB3 0.13 -0.05 0.01 -0.04 2.70 2.75 2f76X6 CYS 62 H 0.11 0.45 -0.41 -0.55 8.50 8.10 2f76X6 CYS 62 HA 0.14 0.05 0.55 -0.75 4.58 4.56 2f76X6 CYS 62 HB2 0.35 0.10 0.17 -0.04 2.97 3.55 2f76X6 CYS 62 HB3 0.23 -0.05 0.02 -0.04 2.97 3.13 2f76X6 PHE 63 H 0.51 0.70 0.10 -0.55 8.34 9.10 2f76X6 PHE 63 HA 0.24 0.01 0.47 -0.75 4.62 4.59 2f76X6 PHE 63 HB2 0.16 0.14 0.20 -0.04 3.15 3.61 2f76X6 PHE 63 HB3 0.25 -0.06 -0.00 -0.04 3.06 3.21 2f76X6 PHE 63 HD2 0.21 -0.07 0.03 -0.04 7.28 7.41 2f76X6 PHE 63 HE2 0.04 -0.01 0.01 -0.04 7.38 7.38 2f76X6 PHE 63 HZ 0.04 0.01 0.02 -0.04 7.32 7.35 2f76X6 GLN 64 H 0.09 0.87 0.01 -0.55 8.47 8.90 2f76X6 GLN 64 HA -0.07 0.02 0.38 -0.75 4.36 3.94 2f76X6 GLN 64 HB2 -0.06 0.06 0.01 -0.04 2.15 2.12 2f76X6 GLN 64 HB3 -0.10 -0.11 -0.16 -0.04 2.02 1.60 2f76X6 GLN 64 HG2 -0.37 0.14 -0.09 -0.04 2.40 2.04 2f76X6 GLN 64 HG3 -0.28 -0.08 0.11 -0.04 2.39 2.09 2f76X6 GLN 64 HE21 -1.17 0.01 -0.05 -0.04 6.97 5.71 2f76X6 GLN 64 HE22 -0.97 -0.07 -0.11 -0.04 7.69 6.50 2f76X6 ASP 65 H 0.09 0.37 -0.47 -0.55 8.40 7.85 2f76X6 ASP 65 HA 0.04 -0.05 0.41 -0.75 4.63 4.29 2f76X6 ASP 65 HB2 0.11 0.23 0.23 -0.04 2.71 3.24 2f76X6 ASP 65 HB3 0.07 -0.07 0.04 -0.04 2.70 2.70 2f76X6 TYR 66 H 0.22 0.43 -0.13 -0.55 8.29 8.25 2f76X6 TYR 66 HA 0.06 0.04 0.50 -0.75 4.56 4.40 2f76X6 TYR 66 HB2 -0.01 -0.03 0.10 -0.04 3.06 3.07 2f76X6 TYR 66 HB3 -0.01 0.12 0.21 -0.04 2.98 3.26 2f76X6 TYR 66 HD2 0.03 0.01 0.03 -0.04 7.15 7.18 2f76X6 TYR 66 HE2 -0.14 -0.01 -0.03 -0.04 6.85 6.64 2f76X6 TYR 67 H 0.15 0.83 0.04 -0.55 8.29 8.75 2f76X6 TYR 67 HA -0.56 -0.02 0.41 -0.75 4.56 3.64 2f76X6 TYR 67 HB2 -0.03 0.17 0.07 -0.04 3.06 3.23 2f76X6 TYR 67 HB3 -0.08 0.10 -0.02 -0.04 2.98 2.94 2f76X6 TYR 67 HD2 0.03 0.01 -0.05 -0.04 7.15 7.10 2f76X6 TYR 67 HE2 0.25 -0.04 -0.02 -0.04 6.85 6.99 2f76X6 ASN 68 H 0.04 0.74 -0.08 -0.55 8.53 8.68 2f76X6 ASN 68 HA -0.01 0.06 0.18 -0.75 4.76 4.24 2f76X6 ASN 68 HB2 0.01 0.20 0.17 -0.04 2.88 3.21 2f76X6 ASN 68 HB3 -0.01 -0.07 -0.04 -0.04 2.79 2.63 2f76X6 ASN 68 HD21 0.04 0.10 -0.13 -0.04 7.03 7.00 2f76X6 ASN 68 HD22 -0.01 -0.06 -0.36 -0.04 7.74 7.27 2f76X6 THR 69 H -0.01 0.37 -0.31 -0.55 8.28 7.78 2f76X6 THR 69 HA -0.01 -0.01 0.41 -0.75 4.39 4.03 2f76X6 THR 69 HB 0.05 -0.08 0.04 -0.04 4.32 4.29 2f76X6 THR 69 HG23 0.03 -0.06 0.08 -0.04 1.22 1.23 2f76X6 PHE 70 H -0.08 0.54 -0.24 -0.55 8.34 8.00 2f76X6 PHE 70 HA -0.11 -0.04 0.44 -0.75 4.62 4.16 2f76X6 PHE 70 HB2 -0.75 0.10 0.13 -0.04 3.15 2.59 2f76X6 PHE 70 HB3 -0.60 0.04 0.14 -0.04 3.06 2.60 2f76X6 PHE 70 HD2 -0.14 -0.00 -0.01 -0.04 7.28 7.09 2f76X6 PHE 70 HE2 -0.01 -0.04 0.01 -0.04 7.38 7.30 2f76X6 PHE 70 HZ 0.01 -0.04 0.01 -0.04 7.32 7.26 2f76X6 GLY 71 H -0.12 0.59 -0.32 -0.55 8.43 8.03 2f76X6 GLY 71 HA2 -0.14 0.01 0.26 -0.51 4.01 3.62 2f76X6 GLY 71 HA3 -0.23 0.02 0.56 -0.51 4.01 3.85 2f76X6 PRO 72 HA -0.01 -0.05 0.39 -0.51 4.44 4.26 2f76X6 PRO 72 HB2 0.06 -0.06 0.05 -0.04 2.28 2.29 2f76X6 PRO 72 HB3 -0.00 0.01 0.10 -0.04 2.02 2.09 2f76X6 PRO 72 HG2 -0.98 0.06 0.12 -0.04 2.03 1.18 2f76X6 PRO 72 HG3 -0.38 0.03 0.06 -0.04 2.03 1.69 2f76X6 PRO 72 HD2 -0.12 0.15 -0.08 -0.04 3.68 3.59 2f76X6 PRO 72 HD3 -0.11 0.09 0.05 -0.04 3.65 3.64 2f76X6 GLU 73 H 0.02 0.15 0.22 -0.55 8.60 8.45 2f76X6 GLU 73 HA 0.03 0.18 0.51 -0.75 4.29 4.26 2f76X6 GLU 73 HB2 -0.00 -0.08 0.11 -0.04 2.09 2.08 2f76X6 GLU 73 HB3 -0.01 0.18 0.10 -0.04 1.99 2.23 2f76X6 GLU 73 HG2 0.01 -0.02 0.05 -0.04 2.34 2.33 2f76X6 GLU 73 HG3 0.02 -0.03 -0.26 -0.04 2.34 2.02 2f76X6 LYS 74 H 0.13 0.05 -0.41 -0.55 8.42 7.64 2f76X6 LYS 74 HA 0.09 0.00 0.28 -0.75 4.32 3.94 2f76X6 LYS 74 HB2 0.19 -0.01 0.03 -0.04 1.87 2.04 2f76X6 LYS 74 HB3 0.28 0.03 -0.07 -0.04 1.79 1.99 2f76X6 LYS 74 HG2 0.20 0.03 -0.36 -0.04 1.46 1.29 2f76X6 LYS 74 HG3 0.15 -0.04 0.00 -0.04 1.46 1.53 2f76X6 LYS 74 HD2 0.21 -0.01 -0.03 -0.04 1.69 1.81 2f76X6 LYS 74 HD3 0.36 0.03 -0.09 -0.04 1.68 1.94 2f76X6 LYS 74 HE2 0.28 0.13 -0.07 -0.04 2.99 3.29 2f76X6 LYS 74 HE3 0.17 -0.07 -0.01 -0.04 2.99 3.05 2f76X6 VAL 75 H 0.05 0.10 -0.71 -0.55 8.24 7.13 2f76X6 VAL 75 HA -0.07 0.18 0.89 -0.75 4.13 4.38 2f76X6 VAL 75 HB -0.45 0.00 0.02 -0.04 2.12 1.64 2f76X6 VAL 75 HG13 -0.05 0.00 -0.22 -0.04 0.97 0.67 2f76X6 VAL 75 HG23 -0.58 0.00 -0.03 -0.04 0.95 0.30 2f76X6 PRO 76 HA -0.05 0.10 0.42 -0.51 4.44 4.39 2f76X6 PRO 76 HB2 -0.06 -0.13 -0.00 -0.04 2.28 2.05 2f76X6 PRO 76 HB3 -0.03 0.03 0.13 -0.04 2.02 2.11 2f76X6 PRO 76 HG2 -0.04 -0.06 0.06 -0.04 2.03 1.95 2f76X6 PRO 76 HG3 -0.02 0.17 0.07 -0.04 2.03 2.20 2f76X6 PRO 76 HD2 -0.07 -0.01 0.15 -0.04 3.68 3.71 2f76X6 PRO 76 HD3 -0.02 0.45 -0.27 -0.04 3.65 3.77 2f76X6 VAL 77 H -0.04 0.22 0.18 -0.55 8.24 8.05 2f76X6 VAL 77 HA -0.08 0.18 0.43 -0.75 4.13 3.91 2f76X6 VAL 77 HB -0.00 0.06 0.08 -0.04 2.12 2.21 2f76X6 VAL 77 HG13 -0.02 0.05 -0.03 -0.04 0.97 0.93 2f76X6 VAL 77 HG23 -0.01 -0.03 -0.10 -0.04 0.95 0.77 2f76X6 THR 78 H -0.02 0.12 -0.23 -0.55 8.28 7.60 2f76X6 THR 78 HA 0.05 0.06 0.32 -0.75 4.39 4.06 2f76X6 THR 78 HB 0.03 0.03 0.09 -0.04 4.32 4.43 2f76X6 THR 78 HG23 -0.01 0.02 0.05 -0.04 1.22 1.25 2f76X6 ALA 79 H -0.06 0.22 -1.34 -0.55 8.40 6.67 2f76X6 ALA 79 HA 0.08 -0.02 0.27 -0.75 4.34 3.92 2f76X6 ALA 79 HB3 -0.32 0.09 -0.04 -0.04 1.41 1.10 2f76X6 PHE 80 H 0.17 0.79 -0.22 -0.55 8.34 8.53 2f76X6 PHE 80 HA 0.15 0.05 0.37 -0.75 4.62 4.43 2f76X6 PHE 80 HB2 0.03 0.08 0.11 -0.04 3.15 3.33 2f76X6 PHE 80 HB3 0.04 -0.05 0.06 -0.04 3.06 3.06 2f76X6 PHE 80 HD2 0.07 0.01 -0.25 -0.04 7.28 7.07 2f76X6 PHE 80 HE2 0.09 0.01 -0.05 -0.04 7.38 7.39 2f76X6 PHE 80 HZ 0.08 0.01 -0.04 -0.04 7.32 7.33 2f76X6 SER 81 H 0.28 0.24 -0.11 -0.55 8.46 8.32 2f76X6 SER 81 HA 0.20 0.07 0.42 -0.75 4.49 4.42 2f76X6 SER 81 HB2 0.15 -0.01 0.12 -0.04 3.95 4.17 2f76X6 SER 81 HB3 0.13 0.08 0.14 -0.04 3.93 4.24 2f76X6 TYR 82 H 0.21 0.37 -0.19 -0.55 8.29 8.13 2f76X6 TYR 82 HA 0.03 0.03 0.33 -0.75 4.56 4.19 2f76X6 TYR 82 HB2 0.03 -0.04 0.01 -0.04 3.06 3.01 2f76X6 TYR 82 HB3 0.01 0.10 0.10 -0.04 2.98 3.14 2f76X6 TYR 82 HD2 0.01 0.01 -0.03 -0.04 7.15 7.10 2f76X6 TYR 82 HE2 0.06 0.01 -0.09 -0.04 6.85 6.79 2f76X6 TRP 83 H 0.04 0.53 -0.38 -0.55 7.97 7.61 2f76X6 TRP 83 HA -0.64 -0.03 0.39 -0.75 4.62 3.59 2f76X6 TRP 83 HB2 -0.38 -0.00 0.08 -0.04 3.23 2.89 2f76X6 TRP 83 HB3 -0.47 0.25 0.15 -0.04 3.23 3.12 2f76X6 TRP 83 HD1 -0.28 -0.03 0.05 -0.04 7.22 6.92 2f76X6 TRP 83 HE1 -0.10 -0.07 -0.11 -0.04 10.20 9.88 2f76X6 TRP 83 HE3 -0.82 0.07 -0.03 -0.04 7.59 6.76 2f76X6 TRP 83 HZ2 -0.07 -0.05 -0.03 -0.04 7.44 7.24 2f76X6 TRP 83 HZ3 -0.26 0.02 -0.05 -0.04 7.13 6.80 2f76X6 TRP 83 HH2 -0.08 0.01 -0.03 -0.04 7.19 7.05 2f76X6 ASN 84 H -0.21 0.39 -0.36 -0.55 8.53 7.81 2f76X6 ASN 84 HA -0.68 -0.03 0.39 -0.75 4.76 3.69 2f76X6 ASN 84 HB2 -0.13 0.02 0.23 -0.04 2.88 2.96 2f76X6 ASN 84 HB3 -0.12 0.06 0.08 -0.04 2.79 2.77 2f76X6 ASN 84 HD21 0.02 -0.01 0.02 -0.04 7.03 7.02 2f76X6 ASN 84 HD22 -0.04 -0.02 0.00 -0.04 7.74 7.64 2f76X6 LEU 85 H -0.15 0.38 -0.22 -0.55 8.37 7.84 2f76X6 LEU 85 HA -0.10 0.08 0.39 -0.75 4.35 3.97 2f76X6 LEU 85 HB2 0.00 0.10 0.05 -0.04 1.64 1.75 2f76X6 LEU 85 HB3 0.01 -0.01 -0.13 -0.04 1.64 1.47 2f76X6 LEU 85 HG 0.04 0.02 -0.39 -0.04 1.64 1.28 2f76X6 LEU 85 HD13 -0.01 0.00 0.02 -0.04 0.93 0.90 2f76X6 LEU 85 HD23 -0.02 0.02 -0.05 -0.04 0.89 0.80 2f76X6 ILE 86 H -0.26 0.33 -0.29 -0.55 8.25 7.48 2f76X6 ILE 86 HA -0.04 0.03 0.41 -0.75 4.18 3.83 2f76X6 ILE 86 HB -0.00 0.20 0.19 -0.04 1.89 2.24 2f76X6 ILE 86 HG12 -0.02 -0.03 0.01 -0.04 1.49 1.40 2f76X6 ILE 86 HG13 -0.45 0.16 0.05 -0.04 1.21 0.92 2f76X6 ILE 86 HG23 0.16 -0.04 -0.05 -0.04 0.93 0.95 2f76X6 ILE 86 HD13 -0.47 -0.02 -0.08 -0.04 0.88 0.27 2f76X6 LYS 87 H -0.47 0.68 -0.10 -0.55 8.42 7.97 2f76X6 LYS 87 HA -0.13 -0.08 0.41 -0.75 4.32 3.77 2f76X6 LYS 87 HB2 -0.53 0.24 0.18 -0.04 1.87 1.72 2f76X6 LYS 87 HB3 -0.36 -0.05 0.04 -0.04 1.79 1.37 2f76X6 LYS 87 HG2 -0.60 -0.12 0.03 -0.04 1.46 0.73 2f76X6 LYS 87 HG3 -1.81 0.25 0.05 -0.04 1.46 -0.10 2f76X6 LYS 87 HD2 -3.64 -0.03 -0.09 -0.04 1.69 -2.11 2f76X6 LYS 87 HD3 -1.13 0.04 0.01 -0.04 1.68 0.56 2f76X6 LYS 87 HE2 -0.44 0.01 -0.00 -0.04 2.99 2.52 2f76X6 LYS 87 HE3 -0.45 -0.06 -0.01 -0.04 2.99 2.44 2f76X6 GLU 88 H -0.19 0.45 -0.29 -0.55 8.60 8.02 2f76X6 GLU 88 HA -0.08 0.00 0.45 -0.75 4.29 3.90 2f76X6 GLU 88 HB2 -0.08 0.21 0.15 -0.04 2.09 2.32 2f76X6 GLU 88 HB3 -0.05 -0.02 0.06 -0.04 1.99 1.93 2f76X6 GLU 88 HG2 -0.09 -0.05 0.04 -0.04 2.34 2.20 2f76X6 GLU 88 HG3 -0.14 0.06 0.06 -0.04 2.34 2.27 2f76X6 LEU 89 H -0.06 0.29 -0.39 -0.55 8.37 7.67 2f76X6 LEU 89 HA -0.01 0.09 0.55 -0.75 4.35 4.23 2f76X6 LEU 89 HB2 0.01 0.05 0.10 -0.04 1.64 1.76 2f76X6 LEU 89 HB3 0.01 0.06 0.26 -0.04 1.64 1.92 2f76X6 LEU 89 HG 0.03 -0.03 -0.29 -0.04 1.64 1.31 2f76X6 LEU 89 HD13 0.02 0.00 0.04 -0.04 0.93 0.95 2f76X6 LEU 89 HD23 0.05 -0.02 -0.04 -0.04 0.89 0.84 2f76X6 ILE 90 H 0.01 0.63 0.12 -0.55 8.25 8.46 2f76X6 ILE 90 HA 0.04 0.08 0.50 -0.75 4.18 4.05 2f76X6 ILE 90 HB 0.06 0.02 0.12 -0.04 1.89 2.05 2f76X6 ILE 90 HG12 0.09 -0.01 0.03 -0.04 1.49 1.56 2f76X6 ILE 90 HG13 0.07 0.07 0.09 -0.04 1.21 1.40 2f76X6 ILE 90 HG23 0.07 -0.02 -0.01 -0.04 0.93 0.93 2f76X6 ILE 90 HD13 0.16 -0.04 -0.04 -0.04 0.88 0.92 2f76X6 ASP 91 H -0.01 0.56 -0.05 -0.55 8.40 8.35 2f76X6 ASP 91 HA 0.00 -0.05 0.37 -0.75 4.63 4.20 2f76X6 ASP 91 HB2 -0.04 0.11 0.17 -0.04 2.71 2.91 2f76X6 ASP 91 HB3 -0.03 -0.03 -0.03 -0.04 2.70 2.58 2f76X6 LYS 92 H -0.01 0.30 -0.46 -0.55 8.42 7.70 2f76X6 LYS 92 HA -0.00 0.00 0.38 -0.75 4.32 3.95 2f76X6 LYS 92 HB2 -0.00 0.16 0.13 -0.04 1.87 2.12 2f76X6 LYS 92 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.75 2f76X6 LYS 92 HG2 -0.01 -0.09 0.06 -0.04 1.46 1.38 2f76X6 LYS 92 HG3 -0.02 0.16 0.14 -0.04 1.46 1.70 2f76X6 LYS 92 HD2 -0.01 0.04 0.09 -0.04 1.69 1.78 2f76X6 LYS 92 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.61 2f76X6 LYS 92 HE2 -0.02 0.06 0.06 -0.04 2.99 3.04 2f76X6 LYS 92 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92 2f76X6 LYS 93 H 0.01 0.22 -0.27 -0.55 8.42 7.82 2f76X6 LYS 93 HA 0.01 0.16 0.38 -0.75 4.32 4.12 2f76X6 LYS 93 HB2 0.03 0.05 0.18 -0.04 1.87 2.09 2f76X6 LYS 93 HB3 0.02 -0.08 0.01 -0.04 1.79 1.71 2f76X6 LYS 93 HG2 0.02 0.02 0.04 -0.04 1.46 1.49 2f76X6 LYS 93 HG3 0.02 0.23 0.15 -0.04 1.46 1.82 2f76X6 LYS 93 HD2 0.04 -0.09 0.00 -0.04 1.69 1.60 2f76X6 LYS 93 HD3 0.03 -0.04 0.01 -0.04 1.68 1.64 2f76X6 LYS 93 HE2 0.02 0.01 -0.00 -0.04 2.99 2.98 2f76X6 LYS 93 HE3 0.03 0.06 -0.05 -0.04 2.99 2.99 2f76X6 GLU 94 H 0.02 0.58 -0.16 -0.55 8.60 8.49 2f76X6 GLU 94 HA 0.02 -0.09 0.27 -0.75 4.29 3.74 2f76X6 GLU 94 HB2 0.02 -0.09 0.09 -0.04 2.09 2.07 2f76X6 GLU 94 HB3 0.01 0.24 0.05 -0.04 1.99 2.25 2f76X6 GLU 94 HG2 0.01 -0.00 0.02 -0.04 2.34 2.33 2f76X6 GLU 94 HG3 0.02 -0.05 0.09 -0.04 2.34 2.35 2f76X6 VAL 95 H 0.01 0.32 -1.30 -0.55 8.24 6.72 2f76X6 VAL 95 HA 0.01 -0.01 0.94 -0.75 4.13 4.31 2f76X6 VAL 95 HB 0.00 0.17 0.09 -0.04 2.12 2.35 2f76X6 VAL 95 HG13 0.00 -0.05 -0.07 -0.04 0.97 0.81 2f76X6 VAL 95 HG23 0.00 -0.05 -0.17 -0.04 0.95 0.70 2f76X6 ASN 96 H 0.01 0.04 0.14 -0.55 8.53 8.16 2f76X6 ASN 96 HA 0.01 -0.10 0.40 -0.75 4.76 4.31 2f76X6 ASN 96 HB2 0.00 -0.10 -0.07 -0.04 2.88 2.66 2f76X6 ASN 96 HB3 0.00 0.22 0.20 -0.04 2.79 3.17 2f76X6 ASN 96 HD21 0.00 -0.07 0.02 -0.04 7.03 6.94 2f76X6 ASN 96 HD22 0.00 -0.03 0.03 -0.04 7.74 7.71 2f76X6 PRO 97 HA 0.01 0.16 0.30 -0.51 4.44 4.40 2f76X6 PRO 97 HB2 0.01 -0.07 0.01 -0.04 2.28 2.19 2f76X6 PRO 97 HB3 0.01 -0.00 0.04 -0.04 2.02 2.03 2f76X6 PRO 97 HG2 0.01 -0.04 0.05 -0.04 2.03 2.01 2f76X6 PRO 97 HG3 0.01 0.13 -0.02 -0.04 2.03 2.11 2f76X6 PRO 97 HD2 0.01 -0.00 0.18 -0.04 3.68 3.83 2f76X6 PRO 97 HD3 0.01 0.08 0.05 -0.04 3.65 3.74 2f76X6 GLN 98 H 0.01 -0.01 -0.23 -0.55 8.47 7.70 2f76X6 GLN 98 HA 0.01 0.02 0.45 -0.75 4.36 4.07 2f76X6 GLN 98 HB2 0.01 -0.03 0.05 -0.04 2.15 2.14 2f76X6 GLN 98 HB3 0.01 -0.01 -0.00 -0.04 2.02 1.97 2f76X6 GLN 98 HG2 0.01 -0.01 -0.32 -0.04 2.40 2.04 2f76X6 GLN 98 HG3 0.01 0.01 0.01 -0.04 2.39 2.38 2f76X6 GLN 98 HE21 0.00 0.03 -0.03 -0.04 6.97 6.93 2f76X6 GLN 98 HE22 0.00 -0.02 -0.03 -0.04 7.69 7.60 2f76X6 VAL 99 H 0.01 0.14 0.19 -0.55 8.24 8.03 2f76X6 VAL 99 HA 0.01 0.19 0.92 -0.75 4.13 4.49 2f76X6 VAL 99 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 2f76X6 VAL 99 HG13 0.01 -0.03 -0.09 -0.04 0.97 0.82 2f76X6 VAL 99 HG23 0.01 0.06 -0.17 -0.04 0.95 0.81 2f76X6 MET 100 H 0.00 0.21 0.04 -0.55 8.47 8.17 2f76X6 MET 100 HA 0.00 0.04 0.19 -0.75 4.52 4.00 2f76X6 MET 100 HB2 0.00 0.13 -0.25 -0.04 2.15 1.99 2f76X6 MET 100 HB3 0.00 -0.00 0.07 -0.04 2.03 2.06 2f76X6 MET 100 HG2 0.00 0.01 0.03 -0.04 2.63 2.62 2f76X6 MET 100 HG3 0.00 -0.02 -0.05 -0.04 2.56 2.45 2f76X6 MET 100 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06