============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. HIS 8 0.900 83.348 -12.224 7.420 -99.200 -91.000 TYR 11 0.840 81.509 -9.098 13.144 -99.200 -91.000 TYR 28 0.840 74.348 -5.571 4.159 -99.200 -91.000 PHE 34 1.000 86.380 -2.424 3.197 -99.200 -91.000 PHE 35 1.000 83.933 -7.194 4.594 -99.200 -91.000 PHE 37 1.000 88.900 -1.537 -3.964 -99.200 -91.000 TRP 44 1.040 89.756 -13.602 -8.279 -99.200 -91.000 TRP6 44 1.020 88.923 -14.121 -6.092 -99.200 -91.000 PHE 45 1.000 95.181 -8.981 -10.681 -99.200 -91.000 PHE 55 1.000 78.846 3.939 -0.334 -99.200 -91.000 TRP 56 1.040 87.664 8.160 -3.058 -99.200 -91.000 TRP6 56 1.020 87.928 10.510 -3.446 -99.200 -91.000 PHE 63 1.000 92.217 -0.772 -0.640 -99.200 -91.000 TYR 66 0.840 94.161 -1.808 6.535 -99.200 -91.000 TYR 67 0.840 101.639 3.932 0.853 -99.200 -91.000 PHE 70 1.000 100.419 -4.008 8.142 -99.200 -91.000 PHE 80 1.000 96.404 5.157 -3.834 -99.200 -91.000 TYR 82 0.840 93.086 -1.991 -11.952 -99.200 -91.000 TRP 83 1.040 88.666 4.600 -5.532 -99.200 -91.000 TRP6 83 1.020 87.610 2.684 -4.553 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f77X7 MET 1 HA 0.12 -0.04 0.14 -0.75 4.52 3.98 2f77X7 MET 1 HB2 0.06 0.04 -0.01 -0.04 2.15 2.20 2f77X7 MET 1 HB3 0.08 -0.09 0.11 -0.04 2.03 2.09 2f77X7 MET 1 HG2 0.26 0.03 0.03 -0.04 2.63 2.90 2f77X7 MET 1 HG3 0.15 -0.11 0.02 -0.04 2.56 2.58 2f77X7 MET 1 HE3 0.07 0.02 0.03 -0.04 2.10 2.17 2f77X7 GLY 2 H 0.06 0.10 0.09 -0.55 8.43 8.13 2f77X7 GLY 2 HA2 0.03 -0.02 0.31 -0.51 4.01 3.82 2f77X7 GLY 2 HA3 0.02 0.14 0.52 -0.51 4.01 4.18 2f77X7 GLN 3 H 0.05 0.02 -0.26 -0.55 8.47 7.74 2f77X7 GLN 3 HA 0.02 0.19 0.85 -0.75 4.36 4.66 2f77X7 GLN 3 HB2 0.05 -0.04 -0.12 -0.04 2.15 1.99 2f77X7 GLN 3 HB3 0.03 -0.01 0.01 -0.04 2.02 2.01 2f77X7 GLN 3 HG2 0.00 0.02 -0.07 -0.04 2.40 2.31 2f77X7 GLN 3 HG3 0.02 0.13 -0.55 -0.04 2.39 1.94 2f77X7 GLN 3 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.88 2f77X7 GLN 3 HE22 0.01 -0.01 -0.05 -0.04 7.69 7.60 2f77X7 GLU 4 H 0.02 0.14 0.10 -0.55 8.60 8.31 2f77X7 GLU 4 HA 0.03 0.08 0.46 -0.75 4.29 4.10 2f77X7 GLU 4 HB2 0.01 -0.02 0.07 -0.04 2.09 2.12 2f77X7 GLU 4 HB3 0.02 0.02 -0.05 -0.04 1.99 1.93 2f77X7 GLU 4 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 2f77X7 GLU 4 HG3 0.01 -0.00 0.01 -0.04 2.34 2.32 2f77X7 LEU 5 H 0.03 0.16 0.10 -0.55 8.37 8.11 2f77X7 LEU 5 HA 0.06 0.08 0.63 -0.75 4.35 4.38 2f77X7 LEU 5 HB2 0.02 -0.00 0.20 -0.04 1.64 1.82 2f77X7 LEU 5 HB3 0.03 0.01 0.01 -0.04 1.64 1.65 2f77X7 LEU 5 HG 0.05 0.04 -0.02 -0.04 1.64 1.67 2f77X7 LEU 5 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 2f77X7 LEU 5 HD23 0.12 0.01 -0.12 -0.04 0.89 0.85 2f77X7 SER 6 H 0.04 0.24 0.11 -0.55 8.46 8.31 2f77X7 SER 6 HA 0.03 0.20 0.50 -0.75 4.49 4.45 2f77X7 SER 6 HB2 0.03 0.04 0.15 -0.04 3.95 4.13 2f77X7 SER 6 HB3 0.03 0.14 0.08 -0.04 3.93 4.15 2f77X7 GLN 7 H 0.04 0.20 0.16 -0.55 8.47 8.32 2f77X7 GLN 7 HA 0.04 0.12 0.38 -0.75 4.36 4.15 2f77X7 GLN 7 HB2 0.04 -0.04 0.15 -0.04 2.15 2.26 2f77X7 GLN 7 HB3 0.03 0.07 0.03 -0.04 2.02 2.11 2f77X7 GLN 7 HG2 0.02 0.05 0.07 -0.04 2.40 2.50 2f77X7 GLN 7 HG3 0.02 -0.04 0.13 -0.04 2.39 2.46 2f77X7 GLN 7 HE21 0.01 0.01 0.02 -0.04 6.97 6.98 2f77X7 GLN 7 HE22 0.01 0.03 0.02 -0.04 7.69 7.71 2f77X7 HIS 8 H 0.12 0.08 -0.15 -0.55 8.41 7.91 2f77X7 HIS 8 HA 0.02 0.12 0.42 -0.75 4.63 4.44 2f77X7 HIS 8 HB2 -0.04 0.04 0.08 -0.04 3.26 3.30 2f77X7 HIS 8 HB3 -0.06 -0.04 0.04 -0.04 3.20 3.10 2f77X7 HIS 8 HD2 -0.33 -0.01 -0.21 -0.04 6.97 6.38 2f77X7 HIS 8 HE1 -0.00 0.04 -0.02 -0.04 7.75 7.72 2f77X7 GLU 9 H 0.09 -0.00 -0.32 -0.55 8.60 7.82 2f77X7 GLU 9 HA -0.00 0.07 0.36 -0.75 4.29 3.97 2f77X7 GLU 9 HB2 0.06 0.02 0.12 -0.04 2.09 2.25 2f77X7 GLU 9 HB3 0.11 0.05 0.04 -0.04 1.99 2.15 2f77X7 GLU 9 HG2 0.06 -0.11 0.08 -0.04 2.34 2.33 2f77X7 GLU 9 HG3 0.05 0.17 0.15 -0.04 2.34 2.67 2f77X7 ARG 10 H 0.04 0.63 -0.33 -0.55 8.46 8.25 2f77X7 ARG 10 HA 0.02 -0.01 0.38 -0.75 4.34 3.97 2f77X7 ARG 10 HB2 0.04 0.17 0.14 -0.04 1.90 2.21 2f77X7 ARG 10 HB3 0.02 -0.04 -0.00 -0.04 1.80 1.74 2f77X7 ARG 10 HG2 0.01 -0.06 -0.01 -0.04 1.67 1.57 2f77X7 ARG 10 HG3 0.03 0.19 -0.16 -0.04 1.67 1.68 2f77X7 ARG 10 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 2f77X7 ARG 10 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.15 2f77X7 TYR 11 H 0.07 0.42 -0.24 -0.55 8.29 7.99 2f77X7 TYR 11 HA -0.03 0.00 0.40 -0.75 4.56 4.18 2f77X7 TYR 11 HB2 -0.08 0.01 0.13 -0.04 3.06 3.07 2f77X7 TYR 11 HB3 -0.27 0.17 0.15 -0.04 2.98 2.99 2f77X7 TYR 11 HD2 -0.09 0.02 -0.07 -0.04 7.15 6.97 2f77X7 TYR 11 HE2 0.04 0.02 -0.03 -0.04 6.85 6.83 2f77X7 VAL 12 H -0.03 0.39 -0.37 -0.55 8.24 7.68 2f77X7 VAL 12 HA -0.01 0.01 0.40 -0.75 4.13 3.78 2f77X7 VAL 12 HB 0.14 0.19 0.16 -0.04 2.12 2.57 2f77X7 VAL 12 HG13 0.28 -0.02 -0.10 -0.04 0.97 1.09 2f77X7 VAL 12 HG23 -0.15 0.05 0.02 -0.04 0.95 0.83 2f77X7 GLU 13 H 0.06 0.44 -0.15 -0.55 8.60 8.40 2f77X7 GLU 13 HA 0.08 -0.03 0.41 -0.75 4.29 4.00 2f77X7 GLU 13 HB2 -0.12 -0.01 0.15 -0.04 2.09 2.07 2f77X7 GLU 13 HB3 -0.07 0.15 0.17 -0.04 1.99 2.20 2f77X7 GLU 13 HG2 -0.16 0.00 0.00 -0.04 2.34 2.15 2f77X7 GLU 13 HG3 -0.11 -0.01 -0.13 -0.04 2.34 2.05 2f77X7 GLN 14 H -0.11 0.43 -0.16 -0.55 8.47 8.08 2f77X7 GLN 14 HA -0.08 0.01 0.46 -0.75 4.36 3.99 2f77X7 GLN 14 HB2 -0.08 -0.01 0.11 -0.04 2.15 2.13 2f77X7 GLN 14 HB3 -0.26 0.11 0.13 -0.04 2.02 1.96 2f77X7 GLN 14 HG2 -0.05 -0.00 -0.00 -0.04 2.40 2.31 2f77X7 GLN 14 HG3 -0.11 -0.02 -0.11 -0.04 2.39 2.12 2f77X7 GLN 14 HE21 -0.04 -0.02 0.04 -0.04 6.97 6.91 2f77X7 GLN 14 HE22 -0.03 0.01 0.03 -0.04 7.69 7.66 2f77X7 LEU 15 H -0.34 0.61 -0.17 -0.55 8.37 7.92 2f77X7 LEU 15 HA -0.21 -0.00 0.42 -0.75 4.35 3.81 2f77X7 LEU 15 HB2 -0.54 0.02 0.10 -0.04 1.64 1.17 2f77X7 LEU 15 HB3 -0.12 0.10 0.21 -0.04 1.64 1.79 2f77X7 LEU 15 HG -0.02 -0.03 -0.26 -0.04 1.64 1.30 2f77X7 LEU 15 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.89 2f77X7 LEU 15 HD23 0.15 -0.01 -0.03 -0.04 0.89 0.95 2f77X7 LYS 16 H -0.03 0.68 -0.14 -0.55 8.42 8.38 2f77X7 LYS 16 HA -0.00 -0.01 0.41 -0.75 4.32 3.96 2f77X7 LYS 16 HB2 0.10 0.00 0.12 -0.04 1.87 2.04 2f77X7 LYS 16 HB3 0.05 0.14 0.16 -0.04 1.79 2.10 2f77X7 LYS 16 HG2 0.03 0.01 -0.15 -0.04 1.46 1.30 2f77X7 LYS 16 HG3 0.02 -0.04 0.01 -0.04 1.46 1.41 2f77X7 LYS 16 HD2 0.18 -0.05 -0.03 -0.04 1.69 1.75 2f77X7 LYS 16 HD3 0.13 0.01 -0.01 -0.04 1.68 1.77 2f77X7 LYS 16 HE2 0.05 0.01 -0.02 -0.04 2.99 2.98 2f77X7 LYS 16 HE3 0.02 -0.08 -0.16 -0.04 2.99 2.74 2f77X7 GLN 17 H -0.04 0.46 -0.19 -0.55 8.47 8.16 2f77X7 GLN 17 HA -0.01 -0.01 0.41 -0.75 4.36 3.99 2f77X7 GLN 17 HB2 -0.04 0.20 0.23 -0.04 2.15 2.49 2f77X7 GLN 17 HB3 -0.03 -0.04 0.05 -0.04 2.02 1.96 2f77X7 GLN 17 HG2 -0.03 -0.06 0.08 -0.04 2.40 2.35 2f77X7 GLN 17 HG3 -0.04 0.25 0.15 -0.04 2.39 2.71 2f77X7 GLN 17 HE21 -0.06 0.02 -0.22 -0.04 6.97 6.67 2f77X7 GLN 17 HE22 -0.04 -0.03 -0.03 -0.04 7.69 7.54 2f77X7 ALA 18 H -0.04 0.47 -0.16 -0.55 8.40 8.12 2f77X7 ALA 18 HA -0.01 0.00 0.47 -0.75 4.34 4.04 2f77X7 ALA 18 HB3 -0.02 0.03 0.10 -0.04 1.41 1.48 2f77X7 LEU 19 H -0.02 0.45 -0.24 -0.55 8.37 8.01 2f77X7 LEU 19 HA -0.01 0.00 0.42 -0.75 4.35 4.00 2f77X7 LEU 19 HB2 -0.02 0.07 0.14 -0.04 1.64 1.79 2f77X7 LEU 19 HB3 -0.01 0.06 0.11 -0.04 1.64 1.75 2f77X7 LEU 19 HG -0.02 -0.03 -0.03 -0.04 1.64 1.52 2f77X7 LEU 19 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.84 2f77X7 LEU 19 HD23 -0.05 -0.02 -0.07 -0.04 0.89 0.71 2f77X7 LYS 20 H -0.01 0.65 -0.11 -0.55 8.42 8.40 2f77X7 LYS 20 HA 0.00 0.15 0.58 -0.75 4.32 4.30 2f77X7 LYS 20 HB2 -0.00 0.21 0.23 -0.04 1.87 2.27 2f77X7 LYS 20 HB3 0.00 -0.07 0.09 -0.04 1.79 1.77 2f77X7 LYS 20 HG2 0.01 0.10 0.16 -0.04 1.46 1.69 2f77X7 LYS 20 HG3 0.00 0.15 0.08 -0.04 1.46 1.65 2f77X7 LYS 20 HD2 -0.00 -0.01 0.05 -0.04 1.69 1.69 2f77X7 LYS 20 HD3 0.01 -0.03 0.05 -0.04 1.68 1.67 2f77X7 LYS 20 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2f77X7 LYS 20 HE3 0.02 -0.03 -0.07 -0.04 2.99 2.87 2f77X7 THR 21 H -0.01 0.38 -0.25 -0.55 8.28 7.85 2f77X7 THR 21 HA -0.00 -0.00 0.41 -0.75 4.39 4.04 2f77X7 THR 21 HB -0.00 0.15 0.12 -0.04 4.32 4.55 2f77X7 THR 21 HG23 -0.00 -0.03 0.03 -0.04 1.22 1.18 2f77X7 ARG 22 H -0.01 0.36 -0.38 -0.55 8.46 7.88 2f77X7 ARG 22 HA -0.00 0.00 0.43 -0.75 4.34 4.01 2f77X7 ARG 22 HB2 -0.01 0.18 0.10 -0.04 1.90 2.14 2f77X7 ARG 22 HB3 -0.01 -0.07 0.08 -0.04 1.80 1.76 2f77X7 ARG 22 HG2 -0.00 -0.04 0.02 -0.04 1.67 1.60 2f77X7 ARG 22 HG3 -0.01 0.14 0.06 -0.04 1.67 1.82 2f77X7 ARG 22 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.15 2f77X7 ARG 22 HD3 -0.01 -0.03 -0.00 -0.04 3.22 3.14 2f77X7 GLY 23 H -0.00 0.42 -0.65 -0.55 8.43 7.66 2f77X7 GLY 23 HA2 0.00 0.00 0.27 -0.51 4.01 3.78 2f77X7 GLY 23 HA3 -0.00 0.10 0.81 -0.51 4.01 4.41 2f77X7 VAL 24 H 0.00 0.27 0.21 -0.55 8.24 8.17 2f77X7 VAL 24 HA 0.02 0.15 0.89 -0.75 4.13 4.43 2f77X7 VAL 24 HB -0.00 0.10 -0.21 -0.04 2.12 1.96 2f77X7 VAL 24 HG13 0.01 -0.06 -0.22 -0.04 0.97 0.67 2f77X7 VAL 24 HG23 -0.01 0.01 -0.24 -0.04 0.95 0.66 2f77X7 LYS 25 H 0.04 0.20 0.00 -0.55 8.42 8.11 2f77X7 LYS 25 HA 0.04 0.19 0.90 -0.75 4.32 4.70 2f77X7 LYS 25 HB2 0.05 -0.01 0.13 -0.04 1.87 1.99 2f77X7 LYS 25 HB3 0.05 -0.02 0.03 -0.04 1.79 1.81 2f77X7 LYS 25 HG2 0.02 0.07 -0.10 -0.04 1.46 1.41 2f77X7 LYS 25 HG3 0.02 -0.03 -0.55 -0.04 1.46 0.86 2f77X7 LYS 25 HD2 0.02 -0.01 -0.06 -0.04 1.69 1.60 2f77X7 LYS 25 HD3 0.02 -0.03 -0.04 -0.04 1.68 1.59 2f77X7 LYS 25 HE2 0.01 0.04 -0.11 -0.04 2.99 2.89 2f77X7 LYS 25 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.90 2f77X7 VAL 26 H 0.05 0.27 0.02 -0.55 8.24 8.03 2f77X7 VAL 26 HA 0.25 0.15 0.87 -0.75 4.13 4.64 2f77X7 VAL 26 HB -0.21 -0.08 0.06 -0.04 2.12 1.85 2f77X7 VAL 26 HG13 0.21 -0.02 -0.30 -0.04 0.97 0.82 2f77X7 VAL 26 HG23 -0.06 0.03 -0.15 -0.04 0.95 0.72 2f77X7 LYS 27 H 0.14 0.09 0.15 -0.55 8.42 8.24 2f77X7 LYS 27 HA 0.08 0.16 0.53 -0.75 4.32 4.34 2f77X7 LYS 27 HB2 0.09 -0.04 0.14 -0.04 1.87 2.01 2f77X7 LYS 27 HB3 0.08 -0.03 0.10 -0.04 1.79 1.90 2f77X7 LYS 27 HG2 0.11 0.09 0.04 -0.04 1.46 1.66 2f77X7 LYS 27 HG3 0.21 -0.03 0.07 -0.04 1.46 1.68 2f77X7 LYS 27 HD2 0.22 -0.02 0.04 -0.04 1.69 1.88 2f77X7 LYS 27 HD3 0.11 0.04 0.03 -0.04 1.68 1.81 2f77X7 LYS 27 HE2 0.12 -0.09 0.04 -0.04 2.99 3.02 2f77X7 LYS 27 HE3 0.08 0.07 0.00 -0.04 2.99 3.10 2f77X7 TYR 28 H 0.15 0.22 0.21 -0.55 8.29 8.32 2f77X7 TYR 28 HA -0.03 0.12 0.41 -0.75 4.56 4.31 2f77X7 TYR 28 HB2 -0.00 0.08 0.16 -0.04 3.06 3.26 2f77X7 TYR 28 HB3 0.01 -0.01 0.15 -0.04 2.98 3.08 2f77X7 TYR 28 HD2 0.01 0.02 -0.01 -0.04 7.15 7.13 2f77X7 TYR 28 HE2 0.02 0.01 -0.10 -0.04 6.85 6.75 2f77X7 ALA 29 H 0.05 0.08 -0.15 -0.55 8.40 7.82 2f77X7 ALA 29 HA -0.17 0.18 0.37 -0.75 4.34 3.97 2f77X7 ALA 29 HB3 0.02 0.02 0.04 -0.04 1.41 1.45 2f77X7 ASP 30 H -0.21 0.19 -0.63 -0.55 8.40 7.20 2f77X7 ASP 30 HA -0.27 0.05 0.39 -0.75 4.63 4.05 2f77X7 ASP 30 HB2 -1.57 -0.13 0.12 -0.04 2.71 1.09 2f77X7 ASP 30 HB3 -0.65 0.22 0.08 -0.04 2.70 2.31 2f77X7 LEU 31 H -0.24 0.34 -0.16 -0.55 8.37 7.77 2f77X7 LEU 31 HA -0.03 0.03 0.40 -0.75 4.35 4.00 2f77X7 LEU 31 HB2 -0.23 0.16 0.17 -0.04 1.64 1.70 2f77X7 LEU 31 HB3 0.09 -0.02 -0.03 -0.04 1.64 1.64 2f77X7 LEU 31 HG 0.04 0.02 0.01 -0.04 1.64 1.67 2f77X7 LEU 31 HD13 -0.03 0.00 -0.02 -0.04 0.93 0.85 2f77X7 LEU 31 HD23 -0.13 0.02 -0.07 -0.04 0.89 0.67 2f77X7 LEU 32 H -0.27 0.36 -0.17 -0.55 8.37 7.75 2f77X7 LEU 32 HA 0.19 -0.00 0.41 -0.75 4.35 4.19 2f77X7 LEU 32 HB2 -0.12 0.14 0.14 -0.04 1.64 1.76 2f77X7 LEU 32 HB3 -0.00 0.00 -0.00 -0.04 1.64 1.60 2f77X7 LEU 32 HG -0.68 -0.00 0.01 -0.04 1.64 0.93 2f77X7 LEU 32 HD13 -0.10 0.02 -0.05 -0.04 0.93 0.76 2f77X7 LEU 32 HD23 0.03 -0.02 -0.03 -0.04 0.89 0.83 2f77X7 LYS 33 H 0.00 0.65 -0.15 -0.55 8.42 8.37 2f77X7 LYS 33 HA 0.10 0.02 0.39 -0.75 4.32 4.08 2f77X7 LYS 33 HB2 0.06 0.04 0.17 -0.04 1.87 2.09 2f77X7 LYS 33 HB3 0.11 -0.03 -0.03 -0.04 1.79 1.80 2f77X7 LYS 33 HG2 0.05 -0.03 0.00 -0.04 1.46 1.44 2f77X7 LYS 33 HG3 0.02 0.15 0.06 -0.04 1.46 1.64 2f77X7 LYS 33 HD2 0.07 -0.15 -0.10 -0.04 1.69 1.47 2f77X7 LYS 33 HD3 0.07 0.25 0.01 -0.04 1.68 1.96 2f77X7 LYS 33 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2f77X7 LYS 33 HE3 0.03 -0.02 -0.06 -0.04 2.99 2.90 2f77X7 PHE 34 H 0.19 0.54 -0.29 -0.55 8.34 8.22 2f77X7 PHE 34 HA 0.16 -0.01 0.36 -0.75 4.62 4.38 2f77X7 PHE 34 HB2 -0.04 -0.03 0.10 -0.04 3.15 3.13 2f77X7 PHE 34 HB3 -0.18 0.20 0.20 -0.04 3.06 3.23 2f77X7 PHE 34 HD2 -0.46 -0.01 -0.04 -0.04 7.28 6.73 2f77X7 PHE 34 HE2 -0.04 -0.00 -0.05 -0.04 7.38 7.25 2f77X7 PHE 34 HZ 0.12 0.02 -0.05 -0.04 7.32 7.36 2f77X7 PHE 35 H 0.22 0.43 -0.20 -0.55 8.34 8.24 2f77X7 PHE 35 HA -0.18 0.02 0.43 -0.75 4.62 4.14 2f77X7 PHE 35 HB2 0.09 0.13 0.15 -0.04 3.15 3.49 2f77X7 PHE 35 HB3 0.06 -0.04 -0.01 -0.04 3.06 3.03 2f77X7 PHE 35 HD2 0.13 0.09 0.02 -0.04 7.28 7.47 2f77X7 PHE 35 HE2 0.24 -0.03 -0.04 -0.04 7.38 7.52 2f77X7 PHE 35 HZ 0.28 -0.01 -0.04 -0.04 7.32 7.51 2f77X7 ASP 36 H 0.20 0.48 -0.18 -0.55 8.40 8.35 2f77X7 ASP 36 HA 0.14 -0.01 0.38 -0.75 4.63 4.38 2f77X7 ASP 36 HB2 0.13 0.06 0.14 -0.04 2.71 3.00 2f77X7 ASP 36 HB3 0.10 0.00 -0.08 -0.04 2.70 2.68 2f77X7 PHE 37 H 0.23 0.76 -0.14 -0.55 8.34 8.64 2f77X7 PHE 37 HA 0.09 0.08 0.33 -0.75 4.62 4.37 2f77X7 PHE 37 HB2 0.16 -0.04 0.03 -0.04 3.15 3.25 2f77X7 PHE 37 HB3 0.06 0.08 0.13 -0.04 3.06 3.28 2f77X7 PHE 37 HD2 0.04 0.03 -0.05 -0.04 7.28 7.26 2f77X7 PHE 37 HE2 -0.87 -0.00 -0.06 -0.04 7.38 6.41 2f77X7 PHE 37 HZ -0.07 -0.04 -0.05 -0.04 7.32 7.13 2f77X7 VAL 38 H -0.10 0.51 -0.22 -0.55 8.24 7.88 2f77X7 VAL 38 HA -0.15 0.01 0.39 -0.75 4.13 3.63 2f77X7 VAL 38 HB -0.18 0.07 0.17 -0.04 2.12 2.14 2f77X7 VAL 38 HG13 -0.17 -0.02 -0.01 -0.04 0.97 0.72 2f77X7 VAL 38 HG23 -0.69 -0.04 0.04 -0.04 0.95 0.22 2f77X7 LYS 39 H 0.00 0.53 -0.14 -0.55 8.42 8.26 2f77X7 LYS 39 HA -0.06 0.00 0.48 -0.75 4.32 3.98 2f77X7 LYS 39 HB2 0.19 0.11 0.13 -0.04 1.87 2.26 2f77X7 LYS 39 HB3 0.28 -0.07 0.02 -0.04 1.79 1.98 2f77X7 LYS 39 HG2 0.04 -0.05 0.04 -0.04 1.46 1.44 2f77X7 LYS 39 HG3 0.08 0.12 0.09 -0.04 1.46 1.70 2f77X7 LYS 39 HD2 0.15 0.01 -0.07 -0.04 1.69 1.75 2f77X7 LYS 39 HD3 0.23 -0.03 -0.01 -0.04 1.68 1.83 2f77X7 LYS 39 HE2 0.03 -0.01 -0.01 -0.04 2.99 2.96 2f77X7 LYS 39 HE3 0.09 0.00 -0.03 -0.04 2.99 3.01 2f77X7 ASP 40 H 0.06 0.60 -0.22 -0.55 8.40 8.29 2f77X7 ASP 40 HA 0.19 -0.08 0.43 -0.75 4.63 4.42 2f77X7 ASP 40 HB2 0.09 -0.06 0.10 -0.04 2.71 2.81 2f77X7 ASP 40 HB3 0.09 0.30 0.14 -0.04 2.70 3.20 2f77X7 THR 41 H -0.16 0.29 -0.64 -0.55 8.28 7.22 2f77X7 THR 41 HA -0.03 -0.06 0.29 -0.75 4.39 3.84 2f77X7 THR 41 HB -0.10 0.12 0.19 -0.04 4.32 4.49 2f77X7 THR 41 HG23 0.11 -0.05 -0.02 -0.04 1.22 1.22 2f77X7 CYS 42 H -0.08 0.23 -0.25 -0.55 8.50 7.85 2f77X7 CYS 42 HA 0.29 0.14 0.89 -0.75 4.58 5.15 2f77X7 CYS 42 HB2 -0.08 0.02 0.11 -0.04 2.97 2.98 2f77X7 CYS 42 HB3 -0.08 -0.05 0.01 -0.04 2.97 2.81 2f77X7 PRO 43 HA -0.78 -0.05 0.35 -0.51 4.44 3.45 2f77X7 PRO 43 HB2 -1.13 0.11 0.01 -0.04 2.28 1.23 2f77X7 PRO 43 HB3 -1.46 -0.09 0.12 -0.04 2.02 0.54 2f77X7 PRO 43 HG2 -0.31 -0.02 0.26 -0.04 2.03 1.92 2f77X7 PRO 43 HG3 -0.41 -0.07 0.15 -0.04 2.03 1.66 2f77X7 PRO 43 HD2 -0.19 -0.10 0.26 -0.04 3.68 3.61 2f77X7 PRO 43 HD3 -0.22 0.05 0.21 -0.04 3.65 3.64 2f77X7 TRP 44 H -0.30 0.27 -0.70 -0.55 7.97 6.70 2f77X7 TRP 44 HA -0.60 0.02 0.66 -0.75 4.62 3.94 2f77X7 TRP 44 HB2 -0.15 -0.00 0.02 -0.04 3.23 3.05 2f77X7 TRP 44 HB3 -0.18 -0.15 0.04 -0.04 3.23 2.90 2f77X7 TRP 44 HD1 -0.20 -0.08 0.15 -0.04 7.22 7.05 2f77X7 TRP 44 HE1 -0.10 -0.08 0.03 -0.04 10.20 10.01 2f77X7 TRP 44 HE3 -0.09 0.03 -0.28 -0.04 7.59 7.22 2f77X7 TRP 44 HZ2 -0.06 -0.03 -0.01 -0.04 7.44 7.30 2f77X7 TRP 44 HZ3 -0.06 -0.04 -0.06 -0.04 7.13 6.93 2f77X7 TRP 44 HH2 -0.05 -0.05 -0.02 -0.04 7.19 7.03 2f77X7 PHE 45 H -1.47 0.08 0.08 -0.55 8.34 6.48 2f77X7 PHE 45 HA -0.11 0.35 0.51 -0.75 4.62 4.61 2f77X7 PHE 45 HB2 -0.02 -0.08 0.00 -0.04 3.15 3.02 2f77X7 PHE 45 HB3 -0.11 -0.02 0.09 -0.04 3.06 2.99 2f77X7 PHE 45 HD2 0.03 0.11 0.03 -0.04 7.28 7.41 2f77X7 PHE 45 HE2 -0.00 -0.07 0.08 -0.04 7.38 7.34 2f77X7 PHE 45 HZ -0.02 -0.08 0.01 -0.04 7.32 7.19 2f77X7 PRO 46 HA 0.04 0.03 0.30 -0.51 4.44 4.30 2f77X7 PRO 46 HB2 0.02 0.01 -0.07 -0.04 2.28 2.20 2f77X7 PRO 46 HB3 0.06 -0.00 0.05 -0.04 2.02 2.08 2f77X7 PRO 46 HG2 0.07 0.03 0.05 -0.04 2.03 2.14 2f77X7 PRO 46 HG3 0.16 0.03 0.06 -0.04 2.03 2.22 2f77X7 PRO 46 HD2 -0.05 0.02 -0.01 -0.04 3.68 3.60 2f77X7 PRO 46 HD3 0.08 0.05 0.21 -0.04 3.65 3.95 2f77X7 GLN 47 H 0.05 0.08 -0.49 -0.55 8.47 7.56 2f77X7 GLN 47 HA -0.02 -0.06 0.40 -0.75 4.36 3.93 2f77X7 GLN 47 HB2 0.11 0.19 0.07 -0.04 2.15 2.47 2f77X7 GLN 47 HB3 0.01 -0.02 -0.06 -0.04 2.02 1.90 2f77X7 GLN 47 HG2 -0.16 -0.02 -0.01 -0.04 2.40 2.17 2f77X7 GLN 47 HG3 -0.09 -0.07 -0.03 -0.04 2.39 2.15 2f77X7 GLN 47 HE21 -0.19 -0.04 -0.10 -0.04 6.97 6.59 2f77X7 GLN 47 HE22 0.11 0.08 -0.06 -0.04 7.69 7.78 2f77X7 GLU 48 H -0.00 0.12 0.23 -0.55 8.60 8.40 2f77X7 GLU 48 HA 0.07 0.17 0.66 -0.75 4.29 4.44 2f77X7 GLU 48 HB2 -0.01 -0.03 -0.03 -0.04 2.09 1.97 2f77X7 GLU 48 HB3 -0.03 -0.10 0.08 -0.04 1.99 1.90 2f77X7 GLU 48 HG2 0.02 0.04 -0.04 -0.04 2.34 2.32 2f77X7 GLU 48 HG3 -0.02 0.18 -0.77 -0.04 2.34 1.69 2f77X7 GLY 49 H -0.03 0.26 0.14 -0.55 8.43 8.25 2f77X7 GLY 49 HA2 -0.02 0.10 0.56 -0.51 4.01 4.14 2f77X7 GLY 49 HA3 0.01 0.04 0.24 -0.51 4.01 3.79 2f77X7 THR 50 H -0.02 0.11 0.11 -0.55 8.28 7.94 2f77X7 THR 50 HA -0.10 0.08 0.49 -0.75 4.39 4.10 2f77X7 THR 50 HB -0.00 -0.03 0.10 -0.04 4.32 4.34 2f77X7 THR 50 HG23 -0.03 -0.02 -0.16 -0.04 1.22 0.97 2f77X7 ILE 51 H -0.17 0.21 0.19 -0.55 8.25 7.93 2f77X7 ILE 51 HA 0.09 0.13 0.88 -0.75 4.18 4.53 2f77X7 ILE 51 HB -0.49 0.06 0.02 -0.04 1.89 1.44 2f77X7 ILE 51 HG12 -0.07 0.11 -0.21 -0.04 1.49 1.28 2f77X7 ILE 51 HG13 -0.57 0.04 -0.11 -0.04 1.21 0.53 2f77X7 ILE 51 HG23 -0.15 -0.01 -0.33 -0.04 0.93 0.40 2f77X7 ILE 51 HD13 0.42 -0.05 -0.06 -0.04 0.88 1.15 2f77X7 ASP 52 H 0.15 0.13 0.12 -0.55 8.40 8.25 2f77X7 ASP 52 HA -0.19 0.26 0.79 -0.75 4.63 4.75 2f77X7 ASP 52 HB2 -0.31 0.08 0.09 -0.04 2.71 2.53 2f77X7 ASP 52 HB3 -1.93 -0.18 0.18 -0.04 2.70 0.72 2f77X7 ILE 53 H -0.13 0.32 0.17 -0.55 8.25 8.06 2f77X7 ILE 53 HA 0.16 0.07 0.33 -0.75 4.18 3.98 2f77X7 ILE 53 HB -0.02 0.02 0.12 -0.04 1.89 1.98 2f77X7 ILE 53 HG12 -0.09 -0.02 0.08 -0.04 1.49 1.43 2f77X7 ILE 53 HG13 -0.04 0.12 0.05 -0.04 1.21 1.30 2f77X7 ILE 53 HG23 0.22 0.01 -0.04 -0.04 0.93 1.08 2f77X7 ILE 53 HD13 -0.02 0.00 0.05 -0.04 0.88 0.88 2f77X7 LYS 54 H -0.32 -0.02 -0.65 -0.55 8.42 6.87 2f77X7 LYS 54 HA -0.03 0.15 0.44 -0.75 4.32 4.12 2f77X7 LYS 54 HB2 -0.73 -0.11 0.11 -0.04 1.87 1.09 2f77X7 LYS 54 HB3 -0.03 0.08 0.05 -0.04 1.79 1.84 2f77X7 LYS 54 HG2 -0.05 0.10 0.05 -0.04 1.46 1.52 2f77X7 LYS 54 HG3 -0.16 -0.05 0.05 -0.04 1.46 1.27 2f77X7 LYS 54 HD2 -0.10 -0.10 0.09 -0.04 1.69 1.54 2f77X7 LYS 54 HD3 0.01 0.10 0.08 -0.04 1.68 1.84 2f77X7 LYS 54 HE2 -0.01 0.10 0.06 -0.04 2.99 3.10 2f77X7 LYS 54 HE3 -0.05 0.08 0.09 -0.04 2.99 3.08 2f77X7 PHE 55 H -0.76 0.29 -0.02 -0.55 8.34 7.30 2f77X7 PHE 55 HA 0.05 0.10 0.52 -0.75 4.62 4.53 2f77X7 PHE 55 HB2 0.17 0.06 0.02 -0.04 3.15 3.36 2f77X7 PHE 55 HB3 0.09 0.03 0.10 -0.04 3.06 3.24 2f77X7 PHE 55 HD2 0.06 0.05 -0.03 -0.04 7.28 7.31 2f77X7 PHE 55 HE2 0.03 0.06 0.08 -0.04 7.38 7.51 2f77X7 PHE 55 HZ 0.03 -0.03 0.11 -0.04 7.32 7.39 2f77X7 TRP 56 H 0.30 0.31 -0.48 -0.55 7.97 7.55 2f77X7 TRP 56 HA 0.29 0.02 0.33 -0.75 4.62 4.50 2f77X7 TRP 56 HB2 0.26 -0.01 -0.01 -0.04 3.23 3.43 2f77X7 TRP 56 HB3 0.08 0.26 0.15 -0.04 3.23 3.67 2f77X7 TRP 56 HD1 -0.10 -0.05 0.04 -0.04 7.22 7.07 2f77X7 TRP 56 HE1 -0.23 0.01 -0.04 -0.04 10.20 9.90 2f77X7 TRP 56 HE3 0.04 0.04 0.02 -0.04 7.59 7.65 2f77X7 TRP 56 HZ2 0.04 0.01 -0.04 -0.04 7.44 7.41 2f77X7 TRP 56 HZ3 0.03 0.02 -0.01 -0.04 7.13 7.12 2f77X7 TRP 56 HH2 0.04 0.01 -0.02 -0.04 7.19 7.18 2f77X7 ARG 57 H 0.03 0.36 -0.25 -0.55 8.46 8.05 2f77X7 ARG 57 HA -0.66 0.04 0.37 -0.75 4.34 3.34 2f77X7 ARG 57 HB2 -0.09 0.06 0.07 -0.04 1.90 1.90 2f77X7 ARG 57 HB3 -0.21 0.01 0.04 -0.04 1.80 1.60 2f77X7 ARG 57 HG2 -0.05 0.11 0.14 -0.04 1.67 1.84 2f77X7 ARG 57 HG3 -0.08 0.02 0.07 -0.04 1.67 1.63 2f77X7 ARG 57 HD2 -0.38 0.00 0.02 -0.04 3.22 2.83 2f77X7 ARG 57 HD3 -0.88 -0.06 -0.05 -0.04 3.22 2.19 2f77X7 ARG 58 H -0.01 0.17 -0.32 -0.55 8.46 7.75 2f77X7 ARG 58 HA -0.09 0.08 0.45 -0.75 4.34 4.04 2f77X7 ARG 58 HB2 0.03 0.03 0.15 -0.04 1.90 2.08 2f77X7 ARG 58 HB3 -0.09 -0.00 -0.01 -0.04 1.80 1.65 2f77X7 ARG 58 HG2 -0.04 0.04 -0.01 -0.04 1.67 1.61 2f77X7 ARG 58 HG3 0.01 0.02 0.03 -0.04 1.67 1.68 2f77X7 ARG 58 HD2 0.02 0.02 -0.05 -0.04 3.22 3.16 2f77X7 ARG 58 HD3 0.06 -0.06 -0.02 -0.04 3.22 3.16 2f77X7 VAL 59 H 0.02 0.74 0.00 -0.55 8.24 8.45 2f77X7 VAL 59 HA 0.08 0.02 0.42 -0.75 4.13 3.89 2f77X7 VAL 59 HB -0.16 0.02 0.12 -0.04 2.12 2.06 2f77X7 VAL 59 HG13 -0.83 -0.01 -0.09 -0.04 0.97 -0.01 2f77X7 VAL 59 HG23 0.28 -0.04 -0.03 -0.04 0.95 1.13 2f77X7 GLY 60 H -0.33 0.85 -0.03 -0.55 8.43 8.38 2f77X7 GLY 60 HA2 -0.37 -0.02 0.35 -0.51 4.01 3.46 2f77X7 GLY 60 HA3 -0.44 0.08 0.29 -0.51 4.01 3.43 2f77X7 ASP 61 H -0.20 0.49 -0.29 -0.55 8.40 7.85 2f77X7 ASP 61 HA -0.06 -0.00 0.41 -0.75 4.63 4.23 2f77X7 ASP 61 HB2 -0.14 0.14 0.17 -0.04 2.71 2.85 2f77X7 ASP 61 HB3 -0.08 0.05 0.08 -0.04 2.70 2.71 2f77X7 CYS 62 H 0.00 0.55 -0.24 -0.55 8.50 8.27 2f77X7 CYS 62 HA 0.02 -0.00 0.43 -0.75 4.58 4.27 2f77X7 CYS 62 HB2 0.33 0.05 0.25 -0.04 2.97 3.56 2f77X7 CYS 62 HB3 0.44 -0.06 0.02 -0.04 2.97 3.33 2f77X7 PHE 63 H 0.40 0.77 0.05 -0.55 8.34 9.00 2f77X7 PHE 63 HA 0.30 0.02 0.38 -0.75 4.62 4.56 2f77X7 PHE 63 HB2 -0.08 0.12 0.12 -0.04 3.15 3.27 2f77X7 PHE 63 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.98 2f77X7 PHE 63 HD2 0.17 -0.04 -0.03 -0.04 7.28 7.34 2f77X7 PHE 63 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 2f77X7 PHE 63 HZ -0.50 0.07 -0.04 -0.04 7.32 6.80 2f77X7 GLN 64 H 0.18 0.64 -0.17 -0.55 8.47 8.57 2f77X7 GLN 64 HA 0.32 -0.02 0.41 -0.75 4.36 4.31 2f77X7 GLN 64 HB2 0.15 -0.01 0.11 -0.04 2.15 2.36 2f77X7 GLN 64 HB3 0.07 0.08 0.14 -0.04 2.02 2.27 2f77X7 GLN 64 HG2 0.12 0.00 -0.20 -0.04 2.40 2.28 2f77X7 GLN 64 HG3 0.21 -0.06 0.05 -0.04 2.39 2.55 2f77X7 GLN 64 HE21 0.11 -0.02 -0.01 -0.04 6.97 7.01 2f77X7 GLN 64 HE22 0.07 -0.02 -0.03 -0.04 7.69 7.67 2f77X7 ASP 65 H 0.06 0.58 -0.34 -0.55 8.40 8.15 2f77X7 ASP 65 HA -0.03 -0.03 0.42 -0.75 4.63 4.24 2f77X7 ASP 65 HB2 -0.22 0.19 0.29 -0.04 2.71 2.92 2f77X7 ASP 65 HB3 -0.29 -0.10 0.02 -0.04 2.70 2.29 2f77X7 TYR 66 H 0.02 0.58 -0.10 -0.55 8.29 8.24 2f77X7 TYR 66 HA 0.13 -0.01 0.45 -0.75 4.56 4.38 2f77X7 TYR 66 HB2 0.01 0.15 0.11 -0.04 3.06 3.29 2f77X7 TYR 66 HB3 0.12 -0.08 0.02 -0.04 2.98 3.00 2f77X7 TYR 66 HD2 0.18 0.03 -0.05 -0.04 7.15 7.26 2f77X7 TYR 66 HE2 0.17 -0.04 -0.04 -0.04 6.85 6.90 2f77X7 TYR 67 H 0.31 0.45 -0.37 -0.55 8.29 8.13 2f77X7 TYR 67 HA 0.14 0.20 0.42 -0.75 4.56 4.56 2f77X7 TYR 67 HB2 0.20 0.05 0.06 -0.04 3.06 3.33 2f77X7 TYR 67 HB3 0.14 0.14 0.22 -0.04 2.98 3.44 2f77X7 TYR 67 HD2 0.07 0.05 -0.25 -0.04 7.15 6.99 2f77X7 TYR 67 HE2 0.00 -0.05 -0.07 -0.04 6.85 6.70 2f77X7 ASN 68 H 0.14 0.54 -0.04 -0.55 8.53 8.62 2f77X7 ASN 68 HA -0.36 0.01 0.34 -0.75 4.76 4.00 2f77X7 ASN 68 HB2 -0.01 0.09 0.13 -0.04 2.88 3.05 2f77X7 ASN 68 HB3 -0.06 -0.03 -0.00 -0.04 2.79 2.65 2f77X7 ASN 68 HD21 0.05 -0.00 -0.00 -0.04 7.03 7.03 2f77X7 ASN 68 HD22 0.12 -0.06 -0.01 -0.04 7.74 7.76 2f77X7 THR 69 H -0.07 0.39 -0.33 -0.55 8.28 7.72 2f77X7 THR 69 HA -0.25 -0.01 0.39 -0.75 4.39 3.77 2f77X7 THR 69 HB -0.20 -0.04 0.16 -0.04 4.32 4.21 2f77X7 THR 69 HG23 -0.59 -0.03 -0.03 -0.04 1.22 0.52 2f77X7 PHE 70 H 0.04 0.61 -0.02 -0.55 8.34 8.41 2f77X7 PHE 70 HA -0.03 0.13 0.88 -0.75 4.62 4.85 2f77X7 PHE 70 HB2 0.03 0.08 0.19 -0.04 3.15 3.41 2f77X7 PHE 70 HB3 -0.01 -0.12 0.01 -0.04 3.06 2.91 2f77X7 PHE 70 HD2 0.09 0.03 0.05 -0.04 7.28 7.40 2f77X7 PHE 70 HE2 0.11 -0.02 -0.02 -0.04 7.38 7.41 2f77X7 PHE 70 HZ 0.05 -0.03 -0.03 -0.04 7.32 7.27 2f77X7 GLY 71 H 0.10 0.30 0.34 -0.55 8.43 8.62 2f77X7 GLY 71 HA2 -0.39 0.18 0.37 -0.51 4.01 3.66 2f77X7 GLY 71 HA3 -0.04 0.07 0.82 -0.51 4.01 4.36 2f77X7 PRO 72 HA 0.33 0.26 0.20 -0.51 4.44 4.72 2f77X7 PRO 72 HB2 0.12 -0.01 -0.00 -0.04 2.28 2.34 2f77X7 PRO 72 HB3 0.22 0.00 0.11 -0.04 2.02 2.31 2f77X7 PRO 72 HG2 0.09 0.05 0.05 -0.04 2.03 2.17 2f77X7 PRO 72 HG3 0.16 0.05 0.08 -0.04 2.03 2.29 2f77X7 PRO 72 HD2 0.05 0.13 0.22 -0.04 3.68 4.04 2f77X7 PRO 72 HD3 0.05 0.19 0.21 -0.04 3.65 4.07 2f77X7 GLU 73 H 0.07 0.14 -0.33 -0.55 8.60 7.94 2f77X7 GLU 73 HA 0.02 0.05 0.32 -0.75 4.29 3.93 2f77X7 GLU 73 HB2 0.02 -0.03 -0.03 -0.04 2.09 2.01 2f77X7 GLU 73 HB3 -0.02 0.04 -0.06 -0.04 1.99 1.91 2f77X7 GLU 73 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 2f77X7 GLU 73 HG3 0.03 -0.05 0.02 -0.04 2.34 2.30 2f77X7 LYS 74 H 0.03 0.09 -0.31 -0.55 8.42 7.68 2f77X7 LYS 74 HA -0.13 0.04 0.38 -0.75 4.32 3.86 2f77X7 LYS 74 HB2 0.06 0.09 -0.03 -0.04 1.87 1.95 2f77X7 LYS 74 HB3 -0.18 -0.01 -0.01 -0.04 1.79 1.55 2f77X7 LYS 74 HG2 -0.07 -0.08 -0.02 -0.04 1.46 1.25 2f77X7 LYS 74 HG3 -0.23 0.02 0.01 -0.04 1.46 1.22 2f77X7 LYS 74 HD2 -0.32 0.02 0.01 -0.04 1.69 1.35 2f77X7 LYS 74 HD3 -0.23 -0.01 -0.10 -0.04 1.68 1.30 2f77X7 LYS 74 HE2 -0.68 -0.00 -0.03 -0.04 2.99 2.23 2f77X7 LYS 74 HE3 -1.08 0.01 -0.01 -0.04 2.99 1.86 2f77X7 VAL 75 H 0.09 0.09 -0.50 -0.55 8.24 7.36 2f77X7 VAL 75 HA -0.01 0.18 0.72 -0.75 4.13 4.27 2f77X7 VAL 75 HB 0.18 -0.08 0.07 -0.04 2.12 2.26 2f77X7 VAL 75 HG13 -0.85 -0.01 -0.18 -0.04 0.97 -0.12 2f77X7 VAL 75 HG23 0.20 0.02 -0.03 -0.04 0.95 1.10 2f77X7 PRO 76 HA 0.13 -0.04 0.49 -0.51 4.44 4.51 2f77X7 PRO 76 HB2 0.10 -0.17 0.08 -0.04 2.28 2.25 2f77X7 PRO 76 HB3 0.07 -0.02 0.13 -0.04 2.02 2.16 2f77X7 PRO 76 HG2 0.06 0.01 0.07 -0.04 2.03 2.12 2f77X7 PRO 76 HG3 0.05 0.11 0.10 -0.04 2.03 2.25 2f77X7 PRO 76 HD2 0.09 0.04 0.08 -0.04 3.68 3.85 2f77X7 PRO 76 HD3 0.04 0.34 -0.37 -0.04 3.65 3.63 2f77X7 VAL 77 H 0.06 0.18 0.20 -0.55 8.24 8.14 2f77X7 VAL 77 HA 0.09 0.08 0.39 -0.75 4.13 3.94 2f77X7 VAL 77 HB -0.06 -0.01 0.14 -0.04 2.12 2.15 2f77X7 VAL 77 HG13 -0.18 0.03 0.10 -0.04 0.97 0.88 2f77X7 VAL 77 HG23 0.01 0.00 -0.03 -0.04 0.95 0.89 2f77X7 THR 78 H 0.15 -0.02 -1.19 -0.55 8.28 6.67 2f77X7 THR 78 HA 0.07 0.01 0.38 -0.75 4.39 4.10 2f77X7 THR 78 HB 0.19 0.05 0.05 -0.04 4.32 4.57 2f77X7 THR 78 HG23 0.04 -0.02 0.00 -0.04 1.22 1.20 2f77X7 ALA 79 H 0.35 0.61 -0.17 -0.55 8.40 8.64 2f77X7 ALA 79 HA 0.52 0.11 0.44 -0.75 4.34 4.66 2f77X7 ALA 79 HB3 0.46 0.03 0.01 -0.04 1.41 1.87 2f77X7 PHE 80 H 0.62 0.21 -0.29 -0.55 8.34 8.32 2f77X7 PHE 80 HA 0.20 0.02 0.37 -0.75 4.62 4.46 2f77X7 PHE 80 HB2 0.07 0.17 0.18 -0.04 3.15 3.53 2f77X7 PHE 80 HB3 0.08 -0.02 -0.00 -0.04 3.06 3.07 2f77X7 PHE 80 HD2 0.09 -0.01 0.00 -0.04 7.28 7.32 2f77X7 PHE 80 HE2 0.03 0.06 -0.06 -0.04 7.38 7.37 2f77X7 PHE 80 HZ -0.04 0.01 -0.05 -0.04 7.32 7.21 2f77X7 SER 81 H 0.22 0.43 -0.20 -0.55 8.46 8.37 2f77X7 SER 81 HA 0.06 0.01 0.40 -0.75 4.49 4.21 2f77X7 SER 81 HB2 -0.03 -0.00 0.11 -0.04 3.95 3.99 2f77X7 SER 81 HB3 -0.21 0.14 0.15 -0.04 3.93 3.96 2f77X7 TYR 82 H 0.13 0.49 -0.12 -0.55 8.29 8.24 2f77X7 TYR 82 HA 0.08 0.02 0.43 -0.75 4.56 4.34 2f77X7 TYR 82 HB2 0.27 0.08 0.19 -0.04 3.06 3.55 2f77X7 TYR 82 HB3 0.18 -0.01 0.01 -0.04 2.98 3.13 2f77X7 TYR 82 HD2 0.14 0.02 0.00 -0.04 7.15 7.26 2f77X7 TYR 82 HE2 0.06 -0.04 -0.01 -0.04 6.85 6.82 2f77X7 TRP 83 H 0.43 0.73 -0.14 -0.55 7.97 8.44 2f77X7 TRP 83 HA -0.09 -0.01 0.44 -0.75 4.62 4.21 2f77X7 TRP 83 HB2 -0.06 0.21 0.11 -0.04 3.23 3.45 2f77X7 TRP 83 HB3 -0.10 0.02 0.03 -0.04 3.23 3.14 2f77X7 TRP 83 HD1 -0.41 0.01 -0.11 -0.04 7.22 6.67 2f77X7 TRP 83 HE1 -0.62 -0.06 -0.04 -0.04 10.20 9.44 2f77X7 TRP 83 HE3 -0.55 0.09 -0.04 -0.04 7.59 7.05 2f77X7 TRP 83 HZ2 0.02 -0.10 -0.12 -0.04 7.44 7.21 2f77X7 TRP 83 HZ3 -3.33 0.05 -0.07 -0.04 7.13 3.75 2f77X7 TRP 83 HH2 -0.43 -0.02 -0.10 -0.04 7.19 6.60 2f77X7 ASN 84 H 0.18 0.65 -0.26 -0.55 8.53 8.55 2f77X7 ASN 84 HA 0.01 -0.04 0.40 -0.75 4.76 4.38 2f77X7 ASN 84 HB2 0.05 0.20 0.23 -0.04 2.88 3.33 2f77X7 ASN 84 HB3 0.02 -0.08 0.03 -0.04 2.79 2.72 2f77X7 ASN 84 HD21 0.11 -0.07 -0.13 -0.04 7.03 6.90 2f77X7 ASN 84 HD22 0.20 -0.11 -0.16 -0.04 7.74 7.63 2f77X7 LEU 85 H 0.00 0.47 -0.23 -0.55 8.37 8.07 2f77X7 LEU 85 HA -0.06 0.01 0.47 -0.75 4.35 4.02 2f77X7 LEU 85 HB2 0.01 0.17 0.15 -0.04 1.64 1.94 2f77X7 LEU 85 HB3 -0.02 -0.05 0.04 -0.04 1.64 1.57 2f77X7 LEU 85 HG -0.01 0.17 0.11 -0.04 1.64 1.87 2f77X7 LEU 85 HD13 0.02 -0.01 0.00 -0.04 0.93 0.90 2f77X7 LEU 85 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.80 2f77X7 ILE 86 H -0.18 0.44 -0.19 -0.55 8.25 7.77 2f77X7 ILE 86 HA -0.25 0.01 0.47 -0.75 4.18 3.65 2f77X7 ILE 86 HB -0.85 0.10 0.23 -0.04 1.89 1.33 2f77X7 ILE 86 HG12 -0.21 0.05 0.07 -0.04 1.49 1.36 2f77X7 ILE 86 HG13 -0.48 0.01 -0.00 -0.04 1.21 0.70 2f77X7 ILE 86 HG23 -0.69 -0.03 -0.05 -0.04 0.93 0.11 2f77X7 ILE 86 HD13 -0.29 -0.01 0.04 -0.04 0.88 0.58 2f77X7 LYS 87 H -0.39 0.79 -0.06 -0.55 8.42 8.21 2f77X7 LYS 87 HA -0.43 -0.05 0.39 -0.75 4.32 3.47 2f77X7 LYS 87 HB2 -0.50 0.01 0.11 -0.04 1.87 1.45 2f77X7 LYS 87 HB3 -0.27 0.14 0.15 -0.04 1.79 1.77 2f77X7 LYS 87 HG2 -0.31 0.01 -0.16 -0.04 1.46 0.95 2f77X7 LYS 87 HG3 -0.66 -0.07 0.06 -0.04 1.46 0.74 2f77X7 LYS 87 HD2 -0.94 -0.02 -0.01 -0.04 1.69 0.68 2f77X7 LYS 87 HD3 -0.27 0.03 -0.01 -0.04 1.68 1.38 2f77X7 LYS 87 HE2 -0.20 0.01 -0.03 -0.04 2.99 2.74 2f77X7 LYS 87 HE3 -0.66 -0.03 -0.01 -0.04 2.99 2.25 2f77X7 GLU 88 H -0.17 0.46 -0.25 -0.55 8.60 8.10 2f77X7 GLU 88 HA -0.11 0.02 0.48 -0.75 4.29 3.92 2f77X7 GLU 88 HB2 -0.08 0.12 0.16 -0.04 2.09 2.24 2f77X7 GLU 88 HB3 -0.07 -0.04 0.04 -0.04 1.99 1.88 2f77X7 GLU 88 HG2 -0.07 -0.05 0.03 -0.04 2.34 2.22 2f77X7 GLU 88 HG3 -0.09 0.12 0.10 -0.04 2.34 2.43 2f77X7 LEU 89 H -0.15 0.51 -0.18 -0.55 8.37 8.01 2f77X7 LEU 89 HA -0.08 0.00 0.43 -0.75 4.35 3.95 2f77X7 LEU 89 HB2 -0.10 0.05 0.13 -0.04 1.64 1.68 2f77X7 LEU 89 HB3 -0.15 0.03 0.25 -0.04 1.64 1.73 2f77X7 LEU 89 HG -0.09 -0.01 -0.24 -0.04 1.64 1.26 2f77X7 LEU 89 HD13 -0.06 -0.01 0.04 -0.04 0.93 0.86 2f77X7 LEU 89 HD23 -0.08 -0.01 -0.03 -0.04 0.89 0.72 2f77X7 ILE 90 H -0.18 0.71 0.03 -0.55 8.25 8.25 2f77X7 ILE 90 HA -0.11 0.01 0.47 -0.75 4.18 3.80 2f77X7 ILE 90 HB -0.14 -0.09 0.11 -0.04 1.89 1.74 2f77X7 ILE 90 HG12 -0.24 0.20 0.27 -0.04 1.49 1.69 2f77X7 ILE 90 HG13 -0.17 0.02 -0.03 -0.04 1.21 0.99 2f77X7 ILE 90 HG23 -0.21 0.08 0.12 -0.04 0.93 0.87 2f77X7 ILE 90 HD13 -0.28 -0.05 -0.07 -0.04 0.88 0.44 2f77X7 ASP 91 H -0.15 0.50 -0.11 -0.55 8.40 8.09 2f77X7 ASP 91 HA -0.08 -0.03 0.44 -0.75 4.63 4.20 2f77X7 ASP 91 HB2 -0.11 0.05 0.25 -0.04 2.71 2.87 2f77X7 ASP 91 HB3 -0.07 -0.07 0.02 -0.04 2.70 2.54 2f77X7 LYS 92 H -0.08 0.57 -0.15 -0.55 8.42 8.21 2f77X7 LYS 92 HA -0.04 -0.05 0.42 -0.75 4.32 3.90 2f77X7 LYS 92 HB2 -0.06 0.14 0.19 -0.04 1.87 2.11 2f77X7 LYS 92 HB3 -0.04 -0.12 0.03 -0.04 1.79 1.62 2f77X7 LYS 92 HG2 -0.04 -0.08 0.05 -0.04 1.46 1.35 2f77X7 LYS 92 HG3 -0.06 0.06 0.15 -0.04 1.46 1.56 2f77X7 LYS 92 HD2 -0.05 0.02 -0.06 -0.04 1.69 1.56 2f77X7 LYS 92 HD3 -0.03 -0.06 0.00 -0.04 1.68 1.55 2f77X7 LYS 92 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.89 2f77X7 LYS 92 HE3 -0.04 -0.02 0.02 -0.04 2.99 2.90 2f77X7 LYS 93 H -0.06 0.39 -0.29 -0.55 8.42 7.91 2f77X7 LYS 93 HA -0.04 -0.08 0.49 -0.75 4.32 3.94 2f77X7 LYS 93 HB2 -0.05 0.03 0.14 -0.04 1.87 1.95 2f77X7 LYS 93 HB3 -0.06 0.02 0.14 -0.04 1.79 1.85 2f77X7 LYS 93 HG2 -0.04 0.05 -0.29 -0.04 1.46 1.14 2f77X7 LYS 93 HG3 -0.03 -0.06 0.04 -0.04 1.46 1.37 2f77X7 LYS 93 HD2 -0.04 -0.01 -0.03 -0.04 1.69 1.56 2f77X7 LYS 93 HD3 -0.05 -0.05 -0.07 -0.04 1.68 1.47 2f77X7 LYS 93 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.88 2f77X7 LYS 93 HE3 -0.03 -0.00 -0.02 -0.04 2.99 2.90 2f77X7 GLU 94 H -0.03 0.04 0.18 -0.55 8.60 8.25 2f77X7 GLU 94 HA -0.03 0.18 0.71 -0.75 4.29 4.39 2f77X7 GLU 94 HB2 -0.02 -0.07 0.22 -0.04 2.09 2.18 2f77X7 GLU 94 HB3 -0.02 -0.03 0.04 -0.04 1.99 1.94 2f77X7 GLU 94 HG2 -0.02 0.05 0.02 -0.04 2.34 2.35 2f77X7 GLU 94 HG3 -0.02 0.11 0.06 -0.04 2.34 2.45 2f77X7 VAL 95 H -0.03 0.32 0.24 -0.55 8.24 8.22 2f77X7 VAL 95 HA -0.02 0.14 0.83 -0.75 4.13 4.32 2f77X7 VAL 95 HB -0.03 0.06 -0.23 -0.04 2.12 1.87 2f77X7 VAL 95 HG13 -0.04 -0.01 -0.03 -0.04 0.97 0.85 2f77X7 VAL 95 HG23 -0.02 -0.02 -0.06 -0.04 0.95 0.81 2f77X7 ASN 96 H -0.01 0.14 0.01 -0.55 8.53 8.12 2f77X7 ASN 96 HA -0.01 0.22 0.89 -0.75 4.76 5.11 2f77X7 ASN 96 HB2 -0.01 0.01 -0.09 -0.04 2.88 2.74 2f77X7 ASN 96 HB3 -0.00 -0.04 0.16 -0.04 2.79 2.87 2f77X7 ASN 96 HD21 -0.00 -0.03 -0.01 -0.04 7.03 6.95 2f77X7 ASN 96 HD22 0.00 -0.03 -0.04 -0.04 7.74 7.63 2f77X7 PRO 97 HA 0.01 0.05 0.29 -0.51 4.44 4.28 2f77X7 PRO 97 HB2 -0.02 -0.02 0.13 -0.04 2.28 2.33 2f77X7 PRO 97 HB3 -0.02 -0.06 0.16 -0.04 2.02 2.06 2f77X7 PRO 97 HG2 -0.06 0.05 0.06 -0.04 2.03 2.04 2f77X7 PRO 97 HG3 -0.05 -0.01 -0.00 -0.04 2.03 1.93 2f77X7 PRO 97 HD2 -0.02 0.25 0.02 -0.04 3.68 3.89 2f77X7 PRO 97 HD3 -0.03 0.25 -0.42 -0.04 3.65 3.42 2f77X7 GLN 98 H 0.03 0.04 0.12 -0.55 8.47 8.11 2f77X7 GLN 98 HA 0.03 0.10 0.42 -0.75 4.36 4.15 2f77X7 GLN 98 HB2 0.04 -0.04 0.13 -0.04 2.15 2.24 2f77X7 GLN 98 HB3 0.03 0.05 0.02 -0.04 2.02 2.08 2f77X7 GLN 98 HG2 0.05 0.05 0.03 -0.04 2.40 2.49 2f77X7 GLN 98 HG3 0.07 -0.09 0.08 -0.04 2.39 2.40 2f77X7 GLN 98 HE21 0.05 0.03 -0.03 -0.04 6.97 6.97 2f77X7 GLN 98 HE22 0.06 0.01 -0.12 -0.04 7.69 7.60 2f77X7 VAL 99 H 0.01 0.03 -0.16 -0.55 8.24 7.57 2f77X7 VAL 99 HA 0.01 0.19 0.86 -0.75 4.13 4.43 2f77X7 VAL 99 HB 0.01 -0.04 0.06 -0.04 2.12 2.10 2f77X7 VAL 99 HG13 0.01 -0.01 -0.11 -0.04 0.97 0.81 2f77X7 VAL 99 HG23 0.01 0.04 -0.20 -0.04 0.95 0.77 2f77X7 MET 100 H 0.00 0.16 -0.02 -0.55 8.47 8.06 2f77X7 MET 100 HA -0.01 0.18 0.40 -0.75 4.52 4.33 2f77X7 MET 100 HB2 -0.00 0.04 0.00 -0.04 2.15 2.15 2f77X7 MET 100 HB3 0.00 -0.01 0.08 -0.04 2.03 2.06 2f77X7 MET 100 HG2 -0.00 -0.01 0.05 -0.04 2.63 2.63 2f77X7 MET 100 HG3 -0.01 0.07 0.06 -0.04 2.56 2.64 2f77X7 MET 100 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07