============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TYR 6 0.840 9.654 -0.488 -4.987 -99.200 -91.000 TYR 8 0.840 3.527 7.138 -7.762 -99.200 -91.000 TYR 30 0.840 -2.057 6.395 -0.017 -99.200 -91.000 HIS 32 0.900 3.496 -2.286 1.336 -99.200 -91.000 HIS 36 0.900 8.317 -3.862 4.650 -99.200 -91.000 TYR 37 0.840 10.765 2.435 -1.284 -99.200 -91.000 TYR 39 0.840 11.441 9.897 -0.911 -99.200 -91.000 TYR 40 0.840 6.717 7.650 -1.688 -99.200 -91.000 TRP 47 1.040 3.194 9.316 -2.481 -99.200 -91.000 TRP6 47 1.020 2.676 7.186 -1.515 -99.200 -91.000 HIS 53 0.900 -5.624 8.377 -12.920 -99.200 -91.000 TYR 60 0.840 -0.812 -4.731 -12.474 -99.200 -91.000 PHE 61 1.000 -2.844 -2.984 -8.360 -99.200 -91.000 PHE 76 1.000 -9.984 -3.449 2.283 -99.200 -91.000 TRP 77 1.040 -8.566 1.343 -4.676 -99.200 -91.000 TRP6 77 1.020 -8.972 0.866 -6.984 -99.200 -91.000 PHE 92 1.000 8.291 -10.453 -5.592 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2wA3 GLU 1 HA -0.04 -0.04 0.13 -0.75 4.29 3.59 2d2wA3 GLU 1 HB2 -0.03 0.00 0.07 -0.04 2.09 2.09 2d2wA3 GLU 1 HB3 -0.05 0.00 0.18 -0.04 1.99 2.08 2d2wA3 GLU 1 HG2 -0.03 -0.02 0.04 -0.04 2.34 2.29 2d2wA3 GLU 1 HG3 -0.03 0.01 0.03 -0.04 2.34 2.31 2d2wA3 SER 2 H -0.04 0.16 -0.01 -0.55 8.46 8.02 2d2wA3 SER 2 HA -0.17 0.22 0.86 -0.75 4.49 4.64 2d2wA3 SER 2 HB2 -0.03 -0.00 0.16 -0.04 3.95 4.04 2d2wA3 SER 2 HB3 -0.02 0.03 0.01 -0.04 3.93 3.91 2d2wA3 LYS 3 H -0.22 0.21 -0.49 -0.55 8.42 7.36 2d2wA3 LYS 3 HA -0.88 0.13 0.68 -0.75 4.32 3.49 2d2wA3 LYS 3 HB2 -0.06 -0.08 -0.21 -0.04 1.87 1.49 2d2wA3 LYS 3 HB3 -0.09 0.01 0.17 -0.04 1.79 1.83 2d2wA3 LYS 3 HG2 -0.18 0.03 0.05 -0.04 1.46 1.32 2d2wA3 LYS 3 HG3 0.18 0.02 0.03 -0.04 1.46 1.64 2d2wA3 LYS 3 HD2 0.12 0.04 -0.01 -0.04 1.69 1.79 2d2wA3 LYS 3 HD3 0.26 -0.07 -0.00 -0.04 1.68 1.82 2d2wA3 LYS 3 HE2 0.18 0.03 -0.02 -0.04 2.99 3.14 2d2wA3 LYS 3 HE3 0.14 0.04 -0.02 -0.04 2.99 3.11 2d2wA3 PRO 4 HA -0.18 0.15 0.56 -0.51 4.44 4.46 2d2wA3 PRO 4 HB2 -0.17 0.02 0.15 -0.04 2.28 2.24 2d2wA3 PRO 4 HB3 -0.17 0.04 0.09 -0.04 2.02 1.93 2d2wA3 PRO 4 HG2 -0.31 -0.00 -0.06 -0.04 2.03 1.62 2d2wA3 PRO 4 HG3 -0.29 0.04 -0.02 -0.04 2.03 1.72 2d2wA3 PRO 4 HD2 -0.84 0.07 -0.01 -0.04 3.68 2.87 2d2wA3 PRO 4 HD3 -0.68 0.09 -0.33 -0.04 3.65 2.68 2d2wA3 PRO 5 HA -0.32 0.09 0.41 -0.51 4.44 4.11 2d2wA3 PRO 5 HB2 -0.14 0.07 0.06 -0.04 2.28 2.24 2d2wA3 PRO 5 HB3 -0.17 -0.02 0.06 -0.04 2.02 1.85 2d2wA3 PRO 5 HG2 -0.05 0.06 -0.13 -0.04 2.03 1.87 2d2wA3 PRO 5 HG3 -0.52 -0.03 -0.04 -0.04 2.03 1.40 2d2wA3 PRO 5 HD2 -0.21 0.43 -0.66 -0.04 3.68 3.20 2d2wA3 PRO 5 HD3 -0.41 -0.00 -0.29 -0.04 3.65 2.91 2d2wA3 TYR 6 H -0.69 0.06 0.12 -0.55 8.29 7.23 2d2wA3 TYR 6 HA -0.08 0.15 0.52 -0.75 4.56 4.40 2d2wA3 TYR 6 HB2 -0.10 -0.08 0.00 -0.04 3.06 2.83 2d2wA3 TYR 6 HB3 -0.07 0.00 0.00 -0.04 2.98 2.88 2d2wA3 TYR 6 HD2 -0.14 0.01 0.03 -0.04 7.15 7.01 2d2wA3 TYR 6 HE2 -0.11 -0.04 -0.00 -0.04 6.85 6.66 2d2wA3 SER 7 H 0.02 0.16 0.14 -0.55 8.46 8.24 2d2wA3 SER 7 HA -0.30 0.18 0.32 -0.75 4.49 3.93 2d2wA3 SER 7 HB2 0.00 0.00 0.17 -0.04 3.95 4.08 2d2wA3 SER 7 HB3 -0.02 -0.15 0.16 -0.04 3.93 3.88 2d2wA3 TYR 8 H -0.16 0.22 0.14 -0.55 8.29 7.94 2d2wA3 TYR 8 HA 0.07 0.20 0.61 -0.75 4.56 4.69 2d2wA3 TYR 8 HB2 0.05 0.03 0.05 -0.04 3.06 3.14 2d2wA3 TYR 8 HB3 0.05 0.02 0.05 -0.04 2.98 3.07 2d2wA3 TYR 8 HD2 0.14 0.03 -0.05 -0.04 7.15 7.23 2d2wA3 TYR 8 HE2 0.09 0.03 -0.06 -0.04 6.85 6.87 2d2wA3 ALA 9 H 0.08 -0.10 -0.53 -0.55 8.40 7.31 2d2wA3 ALA 9 HA 0.14 0.28 0.82 -0.75 4.34 4.83 2d2wA3 ALA 9 HB3 0.18 0.03 -0.01 -0.04 1.41 1.57 2d2wA3 GLN 10 H 0.07 -0.08 -0.10 -0.55 8.47 7.82 2d2wA3 GLN 10 HA -0.02 0.16 0.55 -0.75 4.36 4.30 2d2wA3 GLN 10 HB2 0.03 -0.01 -0.01 -0.04 2.15 2.12 2d2wA3 GLN 10 HB3 0.03 -0.06 0.01 -0.04 2.02 1.97 2d2wA3 GLN 10 HG2 -0.15 -0.12 -0.13 -0.04 2.40 1.96 2d2wA3 GLN 10 HG3 -0.07 -0.00 -0.47 -0.04 2.39 1.81 2d2wA3 GLN 10 HE21 -0.53 0.08 -0.07 -0.04 6.97 6.40 2d2wA3 GLN 10 HE22 -0.38 -0.16 -0.30 -0.04 7.69 6.82 2d2wA3 LEU 11 H 0.06 0.15 -0.24 -0.55 8.37 7.80 2d2wA3 LEU 11 HA 0.01 0.12 0.36 -0.75 4.35 4.09 2d2wA3 LEU 11 HB2 0.14 0.22 0.00 -0.04 1.64 1.97 2d2wA3 LEU 11 HB3 0.17 -0.13 0.10 -0.04 1.64 1.74 2d2wA3 LEU 11 HG 0.11 -0.05 -0.16 -0.04 1.64 1.49 2d2wA3 LEU 11 HD13 0.09 -0.02 0.06 -0.04 0.93 1.02 2d2wA3 LEU 11 HD23 0.26 -0.02 -0.07 -0.04 0.89 1.02 2d2wA3 ILE 12 H -0.02 0.04 -0.72 -0.55 8.25 6.99 2d2wA3 ILE 12 HA -0.18 0.05 0.37 -0.75 4.18 3.66 2d2wA3 ILE 12 HB -0.75 0.08 -0.10 -0.04 1.89 1.08 2d2wA3 ILE 12 HG12 -0.13 -0.19 -0.37 -0.04 1.49 0.77 2d2wA3 ILE 12 HG13 -0.53 0.05 0.03 -0.04 1.21 0.72 2d2wA3 ILE 12 HG23 -0.90 -0.00 -0.06 -0.04 0.93 -0.07 2d2wA3 ILE 12 HD13 -0.05 -0.06 -0.10 -0.04 0.88 0.63 2d2wA3 VAL 13 H 0.09 0.25 -0.33 -0.55 8.24 7.70 2d2wA3 VAL 13 HA 0.11 0.01 0.32 -0.75 4.13 3.82 2d2wA3 VAL 13 HB -0.19 0.15 0.03 -0.04 2.12 2.08 2d2wA3 VAL 13 HG13 -0.34 -0.03 -0.16 -0.04 0.97 0.39 2d2wA3 VAL 13 HG23 -0.43 0.05 0.06 -0.04 0.95 0.58 2d2wA3 GLN 14 H -0.16 0.30 -0.69 -0.55 8.47 7.38 2d2wA3 GLN 14 HA -0.20 0.08 0.44 -0.75 4.36 3.93 2d2wA3 GLN 14 HB2 -0.31 0.09 0.08 -0.04 2.15 1.98 2d2wA3 GLN 14 HB3 -0.14 0.03 0.01 -0.04 2.02 1.87 2d2wA3 GLN 14 HG2 0.04 -0.05 -0.07 -0.04 2.40 2.27 2d2wA3 GLN 14 HG3 -0.11 -0.00 -0.00 -0.04 2.39 2.23 2d2wA3 GLN 14 HE21 -0.63 -0.07 0.01 -0.04 6.97 6.24 2d2wA3 GLN 14 HE22 -1.61 -0.03 -0.01 -0.04 7.69 6.00 2d2wA3 ALA 15 H -0.23 0.29 -0.20 -0.55 8.40 7.71 2d2wA3 ALA 15 HA -1.85 0.03 0.37 -0.75 4.34 2.14 2d2wA3 ALA 15 HB3 -0.22 -0.01 0.14 -0.04 1.41 1.28 2d2wA3 ILE 16 H -0.12 0.49 -0.05 -0.55 8.25 8.02 2d2wA3 ILE 16 HA -0.05 0.14 0.57 -0.75 4.18 4.09 2d2wA3 ILE 16 HB 0.02 0.07 0.12 -0.04 1.89 2.05 2d2wA3 ILE 16 HG12 0.32 -0.05 -0.01 -0.04 1.49 1.71 2d2wA3 ILE 16 HG13 0.08 0.07 -0.01 -0.04 1.21 1.31 2d2wA3 ILE 16 HG23 0.04 -0.04 -0.18 -0.04 0.93 0.71 2d2wA3 ILE 16 HD13 0.01 0.05 0.03 -0.04 0.88 0.93 2d2wA3 SER 17 H -0.10 0.37 -0.16 -0.55 8.46 8.02 2d2wA3 SER 17 HA -0.05 -0.00 0.42 -0.75 4.49 4.11 2d2wA3 SER 17 HB2 -0.15 0.09 0.16 -0.04 3.95 4.02 2d2wA3 SER 17 HB3 -0.10 -0.09 0.10 -0.04 3.93 3.80 2d2wA3 SER 18 H -0.10 0.09 -0.92 -0.55 8.46 6.99 2d2wA3 SER 18 HA 0.05 0.10 0.73 -0.75 4.49 4.62 2d2wA3 SER 18 HB2 0.11 0.19 0.07 -0.04 3.95 4.29 2d2wA3 SER 18 HB3 0.19 -0.14 0.08 -0.04 3.93 4.02 2d2wA3 ALA 19 H -0.02 0.08 -0.47 -0.55 8.40 7.44 2d2wA3 ALA 19 HA 0.11 0.02 0.67 -0.75 4.34 4.38 2d2wA3 ALA 19 HB3 0.02 0.07 0.05 -0.04 1.41 1.51 2d2wA3 GLN 20 H 0.06 0.10 0.11 -0.55 8.47 8.19 2d2wA3 GLN 20 HA 0.03 0.07 0.28 -0.75 4.36 3.98 2d2wA3 GLN 20 HB2 0.03 -0.09 0.10 -0.04 2.15 2.15 2d2wA3 GLN 20 HB3 0.02 -0.00 0.06 -0.04 2.02 2.06 2d2wA3 GLN 20 HG2 0.06 -0.02 0.15 -0.04 2.40 2.54 2d2wA3 GLN 20 HG3 0.04 -0.01 0.06 -0.04 2.39 2.44 2d2wA3 GLN 20 HE21 0.09 -0.02 0.08 -0.04 6.97 7.07 2d2wA3 GLN 20 HE22 0.08 0.06 0.02 -0.04 7.69 7.81 2d2wA3 ASP 21 H 0.00 0.01 -0.25 -0.55 8.40 7.62 2d2wA3 ASP 21 HA -0.06 0.10 0.71 -0.75 4.63 4.63 2d2wA3 ASP 21 HB2 -0.12 0.05 0.09 -0.04 2.71 2.69 2d2wA3 ASP 21 HB3 -0.20 -0.02 0.04 -0.04 2.70 2.47 2d2wA3 ARG 22 H -0.06 0.15 0.14 -0.55 8.46 8.14 2d2wA3 ARG 22 HA -0.03 0.31 0.33 -0.75 4.34 4.20 2d2wA3 ARG 22 HB2 -0.04 -0.06 0.04 -0.04 1.90 1.80 2d2wA3 ARG 22 HB3 -0.03 -0.07 0.11 -0.04 1.80 1.77 2d2wA3 ARG 22 HG2 -0.03 0.17 0.02 -0.04 1.67 1.78 2d2wA3 ARG 22 HG3 -0.03 0.02 0.13 -0.04 1.67 1.74 2d2wA3 ARG 22 HD2 -0.03 -0.05 0.04 -0.04 3.22 3.14 2d2wA3 ARG 22 HD3 -0.03 -0.04 0.02 -0.04 3.22 3.13 2d2wA3 GLN 23 H -0.18 -0.06 -1.01 -0.55 8.47 6.68 2d2wA3 GLN 23 HA -0.00 0.18 1.17 -0.75 4.36 4.96 2d2wA3 GLN 23 HB2 -0.63 -0.03 -0.21 -0.04 2.15 1.24 2d2wA3 GLN 23 HB3 -0.16 -0.04 -0.18 -0.04 2.02 1.59 2d2wA3 GLN 23 HG2 -0.25 -0.11 -0.08 -0.04 2.40 1.92 2d2wA3 GLN 23 HG3 -0.69 -0.01 0.04 -0.04 2.39 1.68 2d2wA3 GLN 23 HE21 -0.23 -0.03 -0.02 -0.04 6.97 6.64 2d2wA3 GLN 23 HE22 -0.14 0.02 -0.04 -0.04 7.69 7.49 2d2wA3 LEU 24 H 0.12 0.18 0.13 -0.55 8.37 8.26 2d2wA3 LEU 24 HA 0.31 0.09 0.70 -0.75 4.35 4.69 2d2wA3 LEU 24 HB2 0.06 -0.00 -0.02 -0.04 1.64 1.64 2d2wA3 LEU 24 HB3 0.07 -0.20 -0.04 -0.04 1.64 1.43 2d2wA3 LEU 24 HG 0.02 0.11 -0.23 -0.04 1.64 1.50 2d2wA3 LEU 24 HD13 -0.07 0.01 -0.45 -0.04 0.93 0.39 2d2wA3 LEU 24 HD23 0.10 -0.01 -0.06 -0.04 0.89 0.89 2d2wA3 THR 25 H 0.30 0.10 0.14 -0.55 8.28 8.26 2d2wA3 THR 25 HA 0.12 0.08 0.65 -0.75 4.39 4.49 2d2wA3 THR 25 HB -0.23 0.01 0.18 -0.04 4.32 4.23 2d2wA3 THR 25 HG23 -0.62 0.05 0.05 -0.04 1.22 0.66 2d2wA3 LEU 26 H 0.06 0.20 0.14 -0.55 8.37 8.23 2d2wA3 LEU 26 HA 0.11 0.13 0.42 -0.75 4.35 4.25 2d2wA3 LEU 26 HB2 0.11 0.01 0.16 -0.04 1.64 1.88 2d2wA3 LEU 26 HB3 0.08 0.04 -0.01 -0.04 1.64 1.71 2d2wA3 LEU 26 HG 0.35 0.04 0.06 -0.04 1.64 2.05 2d2wA3 LEU 26 HD13 0.14 0.01 0.01 -0.04 0.93 1.05 2d2wA3 LEU 26 HD23 0.10 -0.01 0.03 -0.04 0.89 0.97 2d2wA3 SER 27 H -0.03 0.09 -0.22 -0.55 8.46 7.75 2d2wA3 SER 27 HA -0.17 0.16 0.72 -0.75 4.49 4.45 2d2wA3 SER 27 HB2 0.03 -0.02 0.08 -0.04 3.95 3.99 2d2wA3 SER 27 HB3 0.04 0.06 0.18 -0.04 3.93 4.17 2d2wA3 GLY 28 H -0.21 0.50 -0.67 -0.55 8.43 7.50 2d2wA3 GLY 28 HA2 0.02 0.24 0.78 -0.51 4.01 4.54 2d2wA3 GLY 28 HA3 0.03 -0.03 0.29 -0.51 4.01 3.78 2d2wA3 ILE 29 H -0.36 0.19 -0.02 -0.55 8.25 7.51 2d2wA3 ILE 29 HA -0.01 0.15 0.44 -0.75 4.18 4.00 2d2wA3 ILE 29 HB -0.31 0.07 0.09 -0.04 1.89 1.69 2d2wA3 ILE 29 HG12 0.10 -0.01 -0.03 -0.04 1.49 1.51 2d2wA3 ILE 29 HG13 -0.12 0.03 0.05 -0.04 1.21 1.13 2d2wA3 ILE 29 HG23 -0.65 0.02 -0.12 -0.04 0.93 0.13 2d2wA3 ILE 29 HD13 -0.13 -0.01 -0.06 -0.04 0.88 0.64 2d2wA3 TYR 30 H -0.75 0.08 -0.29 -0.55 8.29 6.78 2d2wA3 TYR 30 HA 0.40 0.08 0.38 -0.75 4.56 4.68 2d2wA3 TYR 30 HB2 -0.03 0.03 -0.00 -0.04 3.06 3.01 2d2wA3 TYR 30 HB3 -0.08 0.06 -0.03 -0.04 2.98 2.90 2d2wA3 TYR 30 HD2 -0.37 0.00 -0.05 -0.04 7.15 6.69 2d2wA3 TYR 30 HE2 -0.39 -0.04 -0.04 -0.04 6.85 6.34 2d2wA3 ALA 31 H 0.13 0.14 -0.35 -0.55 8.40 7.77 2d2wA3 ALA 31 HA 0.14 0.09 0.29 -0.75 4.34 4.11 2d2wA3 ALA 31 HB3 0.09 0.03 0.06 -0.04 1.41 1.56 2d2wA3 HIS 32 H 0.23 -0.00 -1.12 -0.55 8.41 6.97 2d2wA3 HIS 32 HA 0.14 0.10 0.52 -0.75 4.63 4.63 2d2wA3 HIS 32 HB2 0.07 0.10 0.12 -0.04 3.26 3.51 2d2wA3 HIS 32 HB3 0.10 0.04 0.28 -0.04 3.20 3.57 2d2wA3 HIS 32 HD2 0.10 0.00 -0.03 -0.04 6.97 7.00 2d2wA3 HIS 32 HE1 0.00 -0.01 -0.22 -0.04 7.75 7.48 2d2wA3 ILE 33 H 0.36 0.48 0.16 -0.55 8.25 8.71 2d2wA3 ILE 33 HA 0.22 -0.03 0.42 -0.75 4.18 4.04 2d2wA3 ILE 33 HB 0.08 -0.05 0.05 -0.04 1.89 1.93 2d2wA3 ILE 33 HG12 0.14 -0.10 -0.00 -0.04 1.49 1.49 2d2wA3 ILE 33 HG13 0.40 0.12 0.25 -0.04 1.21 1.94 2d2wA3 ILE 33 HG23 0.17 -0.02 0.06 -0.04 0.93 1.10 2d2wA3 ILE 33 HD13 -0.19 0.03 -0.23 -0.04 0.88 0.44 2d2wA3 THR 34 H 0.26 0.38 -0.33 -0.55 8.28 8.03 2d2wA3 THR 34 HA 0.22 0.40 0.47 -0.75 4.39 4.73 2d2wA3 THR 34 HB 0.15 -0.02 0.02 -0.04 4.32 4.42 2d2wA3 THR 34 HG23 0.31 -0.02 -0.10 -0.04 1.22 1.37 2d2wA3 LYS 35 H 0.09 0.22 -0.60 -0.55 8.42 7.58 2d2wA3 LYS 35 HA 0.00 0.03 0.52 -0.75 4.32 4.13 2d2wA3 LYS 35 HB2 0.00 0.33 0.26 -0.04 1.87 2.42 2d2wA3 LYS 35 HB3 -0.13 -0.10 0.14 -0.04 1.79 1.66 2d2wA3 LYS 35 HG2 -0.11 -0.07 -0.00 -0.04 1.46 1.24 2d2wA3 LYS 35 HG3 -0.05 -0.00 0.05 -0.04 1.46 1.41 2d2wA3 LYS 35 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 2d2wA3 LYS 35 HD3 0.01 0.01 0.05 -0.04 1.68 1.71 2d2wA3 LYS 35 HE2 0.01 -0.06 0.01 -0.04 2.99 2.91 2d2wA3 LYS 35 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.91 2d2wA3 HIS 36 H 0.03 0.33 0.09 -0.55 8.41 8.32 2d2wA3 HIS 36 HA 0.04 0.03 0.44 -0.75 4.63 4.38 2d2wA3 HIS 36 HB2 -0.03 -0.01 0.11 -0.04 3.26 3.30 2d2wA3 HIS 36 HB3 0.14 -0.04 -0.04 -0.04 3.20 3.22 2d2wA3 HIS 36 HD2 -0.27 0.03 0.02 -0.04 6.97 6.71 2d2wA3 HIS 36 HE1 0.03 -0.03 -0.01 -0.04 7.75 7.70 2d2wA3 TYR 37 H 0.34 0.17 -0.02 -0.55 8.29 8.22 2d2wA3 TYR 37 HA 0.11 0.00 0.56 -0.75 4.56 4.49 2d2wA3 TYR 37 HB2 0.20 -0.05 0.26 -0.04 3.06 3.43 2d2wA3 TYR 37 HB3 0.18 -0.17 -0.00 -0.04 2.98 2.94 2d2wA3 TYR 37 HD2 0.13 -0.06 -0.06 -0.04 7.15 7.12 2d2wA3 TYR 37 HE2 -0.06 0.01 -0.09 -0.04 6.85 6.67 2d2wA3 PRO 38 HA 0.03 0.25 0.35 -0.51 4.44 4.55 2d2wA3 PRO 38 HB2 -0.02 -0.04 -0.06 -0.04 2.28 2.12 2d2wA3 PRO 38 HB3 -0.02 0.07 0.06 -0.04 2.02 2.09 2d2wA3 PRO 38 HG2 -0.14 -0.07 0.07 -0.04 2.03 1.85 2d2wA3 PRO 38 HG3 -0.09 0.05 0.08 -0.04 2.03 2.03 2d2wA3 PRO 38 HD2 -0.48 -0.08 0.23 -0.04 3.68 3.31 2d2wA3 PRO 38 HD3 -0.10 0.48 0.38 -0.04 3.65 4.38 2d2wA3 TYR 39 H -0.04 0.08 -0.10 -0.55 8.29 7.68 2d2wA3 TYR 39 HA -0.08 0.05 0.35 -0.75 4.56 4.13 2d2wA3 TYR 39 HB2 -0.19 0.02 0.05 -0.04 3.06 2.90 2d2wA3 TYR 39 HB3 -0.19 -0.07 0.06 -0.04 2.98 2.74 2d2wA3 TYR 39 HD2 -0.44 -0.03 -0.03 -0.04 7.15 6.61 2d2wA3 TYR 39 HE2 -0.45 -0.07 0.06 -0.04 6.85 6.35 2d2wA3 TYR 40 H 0.20 0.04 -0.26 -0.55 8.29 7.71 2d2wA3 TYR 40 HA -0.35 -0.15 0.35 -0.75 4.56 3.66 2d2wA3 TYR 40 HB2 0.07 0.10 -0.06 -0.04 3.06 3.13 2d2wA3 TYR 40 HB3 0.03 0.01 -0.11 -0.04 2.98 2.87 2d2wA3 TYR 40 HD2 -0.22 0.00 -0.02 -0.04 7.15 6.88 2d2wA3 TYR 40 HE2 -0.53 -0.02 -0.00 -0.04 6.85 6.26 2d2wA3 ARG 41 H -0.07 -0.13 0.32 -0.55 8.46 8.02 2d2wA3 ARG 41 HA 0.10 0.22 0.79 -0.75 4.34 4.69 2d2wA3 ARG 41 HB2 -0.01 0.33 -0.22 -0.04 1.90 1.96 2d2wA3 ARG 41 HB3 -0.02 -0.15 0.07 -0.04 1.80 1.66 2d2wA3 ARG 41 HG2 0.04 -0.09 0.01 -0.04 1.67 1.59 2d2wA3 ARG 41 HG3 0.03 0.14 0.04 -0.04 1.67 1.84 2d2wA3 ARG 41 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 2d2wA3 ARG 41 HD3 0.01 -0.08 -0.06 -0.04 3.22 3.05 2d2wA3 THR 42 H -0.04 0.10 0.18 -0.55 8.28 7.98 2d2wA3 THR 42 HA 0.06 0.07 0.39 -0.75 4.39 4.15 2d2wA3 THR 42 HB 0.01 0.00 0.17 -0.04 4.32 4.46 2d2wA3 THR 42 HG23 0.02 -0.01 0.08 -0.04 1.22 1.27 2d2wA3 ALA 43 H 0.01 -0.00 0.10 -0.55 8.40 7.97 2d2wA3 ALA 43 HA -0.00 0.18 0.61 -0.75 4.34 4.37 2d2wA3 ALA 43 HB3 -0.08 0.02 0.19 -0.04 1.41 1.50 2d2wA3 ASP 44 H 0.17 0.13 0.17 -0.55 8.40 8.31 2d2wA3 ASP 44 HA 0.08 0.29 0.89 -0.75 4.63 5.13 2d2wA3 ASP 44 HB2 0.16 0.00 0.07 -0.04 2.71 2.89 2d2wA3 ASP 44 HB3 0.13 -0.10 -0.01 -0.04 2.70 2.67 2d2wA3 LYS 45 H 0.03 0.26 0.05 -0.55 8.42 8.21 2d2wA3 LYS 45 HA -0.10 0.14 0.60 -0.75 4.32 4.20 2d2wA3 LYS 45 HB2 -0.06 0.05 0.15 -0.04 1.87 1.96 2d2wA3 LYS 45 HB3 -0.18 -0.02 0.18 -0.04 1.79 1.72 2d2wA3 LYS 45 HG2 -0.02 -0.04 -0.15 -0.04 1.46 1.21 2d2wA3 LYS 45 HG3 -0.06 0.06 -0.00 -0.04 1.46 1.42 2d2wA3 LYS 45 HD2 -0.19 -0.02 -0.02 -0.04 1.69 1.42 2d2wA3 LYS 45 HD3 -0.16 -0.01 -0.11 -0.04 1.68 1.36 2d2wA3 LYS 45 HE2 -0.09 0.02 -0.06 -0.04 2.99 2.82 2d2wA3 LYS 45 HE3 -0.03 0.04 -0.13 -0.04 2.99 2.83 2d2wA3 GLY 46 H 0.20 0.28 -0.68 -0.55 8.43 7.69 2d2wA3 GLY 46 HA2 0.02 0.18 0.58 -0.51 4.01 4.28 2d2wA3 GLY 46 HA3 0.14 0.09 0.27 -0.51 4.01 4.00 2d2wA3 TRP 47 H 0.55 0.20 0.04 -0.55 7.97 8.21 2d2wA3 TRP 47 HA -0.46 0.08 0.37 -0.75 4.62 3.85 2d2wA3 TRP 47 HB2 -1.12 0.01 0.08 -0.04 3.23 2.16 2d2wA3 TRP 47 HB3 -0.02 0.06 0.08 -0.04 3.23 3.32 2d2wA3 TRP 47 HD1 0.09 -0.08 0.10 -0.04 7.22 7.29 2d2wA3 TRP 47 HE1 -0.06 0.06 -0.03 -0.04 10.20 10.14 2d2wA3 TRP 47 HE3 -0.24 -0.04 -0.07 -0.04 7.59 7.20 2d2wA3 TRP 47 HZ2 -0.31 0.08 -0.11 -0.04 7.44 7.06 2d2wA3 TRP 47 HZ3 0.05 -0.00 -0.16 -0.04 7.13 6.97 2d2wA3 TRP 47 HH2 0.02 0.06 -0.03 -0.04 7.19 7.20 2d2wA3 GLN 48 H -0.59 0.03 -1.10 -0.55 8.47 6.26 2d2wA3 GLN 48 HA -1.54 0.06 0.30 -0.75 4.36 2.43 2d2wA3 GLN 48 HB2 -0.61 -0.05 -0.02 -0.04 2.15 1.43 2d2wA3 GLN 48 HB3 -0.41 0.00 0.08 -0.04 2.02 1.66 2d2wA3 GLN 48 HG2 -0.47 0.04 -0.01 -0.04 2.40 1.92 2d2wA3 GLN 48 HG3 -0.63 -0.00 -0.10 -0.04 2.39 1.62 2d2wA3 GLN 48 HE21 -1.85 -0.02 -0.03 -0.04 6.97 5.03 2d2wA3 GLN 48 HE22 -1.11 0.00 -0.03 -0.04 7.69 6.51 2d2wA3 ASN 49 H -0.26 0.30 -0.05 -0.55 8.53 7.97 2d2wA3 ASN 49 HA -0.11 0.05 0.45 -0.75 4.76 4.39 2d2wA3 ASN 49 HB2 -0.05 0.00 0.10 -0.04 2.88 2.88 2d2wA3 ASN 49 HB3 -0.10 0.02 0.10 -0.04 2.79 2.76 2d2wA3 ASN 49 HD21 -0.06 -0.01 0.03 -0.04 7.03 6.95 2d2wA3 ASN 49 HD22 -0.04 0.02 0.02 -0.04 7.74 7.69 2d2wA3 SER 50 H -0.22 0.11 -0.85 -0.55 8.46 6.96 2d2wA3 SER 50 HA 0.01 0.06 0.39 -0.75 4.49 4.20 2d2wA3 SER 50 HB2 -0.11 0.06 0.03 -0.04 3.95 3.89 2d2wA3 SER 50 HB3 -0.47 0.07 0.18 -0.04 3.93 3.67 2d2wA3 ILE 51 H -0.21 0.62 -0.04 -0.55 8.25 8.07 2d2wA3 ILE 51 HA -0.10 0.05 0.42 -0.75 4.18 3.80 2d2wA3 ILE 51 HB 0.03 0.22 0.23 -0.04 1.89 2.34 2d2wA3 ILE 51 HG12 0.33 -0.03 -0.01 -0.04 1.49 1.75 2d2wA3 ILE 51 HG13 0.00 -0.02 0.03 -0.04 1.21 1.18 2d2wA3 ILE 51 HG23 -0.29 -0.01 -0.10 -0.04 0.93 0.49 2d2wA3 ILE 51 HD13 0.20 0.04 0.04 -0.04 0.88 1.11 2d2wA3 ARG 52 H -0.08 0.26 -0.17 -0.55 8.46 7.92 2d2wA3 ARG 52 HA -0.30 0.02 0.38 -0.75 4.34 3.68 2d2wA3 ARG 52 HB2 0.05 -0.02 0.12 -0.04 1.90 2.00 2d2wA3 ARG 52 HB3 0.02 0.09 0.12 -0.04 1.80 1.99 2d2wA3 ARG 52 HG2 0.25 0.01 -0.07 -0.04 1.67 1.82 2d2wA3 ARG 52 HG3 0.23 -0.05 0.00 -0.04 1.67 1.81 2d2wA3 ARG 52 HD2 0.12 -0.02 -0.05 -0.04 3.22 3.23 2d2wA3 ARG 52 HD3 0.07 0.02 -0.03 -0.04 3.22 3.24 2d2wA3 HIS 53 H 0.05 0.45 -0.20 -0.55 8.41 8.17 2d2wA3 HIS 53 HA 0.01 0.02 0.43 -0.75 4.63 4.34 2d2wA3 HIS 53 HB2 -0.00 -0.02 0.12 -0.04 3.26 3.32 2d2wA3 HIS 53 HB3 -0.02 0.11 0.15 -0.04 3.20 3.39 2d2wA3 HIS 53 HD2 0.02 -0.01 -0.05 -0.04 6.97 6.89 2d2wA3 HIS 53 HE1 0.03 0.01 0.02 -0.04 7.75 7.76 2d2wA3 ASN 54 H -0.14 0.47 -0.40 -0.55 8.53 7.91 2d2wA3 ASN 54 HA -0.25 -0.02 0.49 -0.75 4.76 4.23 2d2wA3 ASN 54 HB2 -0.15 0.17 0.28 -0.04 2.88 3.13 2d2wA3 ASN 54 HB3 -0.12 -0.03 -0.01 -0.04 2.79 2.59 2d2wA3 ASN 54 HD21 0.08 -0.07 -0.09 -0.04 7.03 6.90 2d2wA3 ASN 54 HD22 -0.03 -0.01 -0.06 -0.04 7.74 7.60 2d2wA3 LEU 55 H -0.51 0.52 -0.06 -0.55 8.37 7.78 2d2wA3 LEU 55 HA -0.31 -0.04 0.43 -0.75 4.35 3.68 2d2wA3 LEU 55 HB2 -2.94 0.07 0.03 -0.04 1.64 -1.24 2d2wA3 LEU 55 HB3 -2.10 -0.00 0.09 -0.04 1.64 -0.41 2d2wA3 LEU 55 HG -0.97 0.36 0.13 -0.04 1.64 1.12 2d2wA3 LEU 55 HD13 -2.04 -0.04 -0.06 -0.04 0.93 -1.25 2d2wA3 LEU 55 HD23 -1.00 -0.02 -0.03 -0.04 0.89 -0.20 2d2wA3 SER 56 H -0.13 0.16 -0.89 -0.55 8.46 7.06 2d2wA3 SER 56 HA 0.33 0.15 0.72 -0.75 4.49 4.93 2d2wA3 SER 56 HB2 0.23 -0.05 0.07 -0.04 3.95 4.16 2d2wA3 SER 56 HB3 0.18 0.04 0.13 -0.04 3.93 4.23 2d2wA3 LEU 57 H -0.10 0.28 0.11 -0.55 8.37 8.11 2d2wA3 LEU 57 HA 0.01 0.14 0.67 -0.75 4.35 4.43 2d2wA3 LEU 57 HB2 -0.02 -0.04 0.14 -0.04 1.64 1.68 2d2wA3 LEU 57 HB3 -0.05 -0.02 0.11 -0.04 1.64 1.63 2d2wA3 LEU 57 HG -0.09 0.00 -0.37 -0.04 1.64 1.14 2d2wA3 LEU 57 HD13 -0.09 -0.03 -0.02 -0.04 0.93 0.76 2d2wA3 LEU 57 HD23 -0.45 -0.00 0.16 -0.04 0.89 0.56 2d2wA3 ASN 58 H 0.00 0.21 -0.36 -0.55 8.53 7.83 2d2wA3 ASN 58 HA -0.04 -0.05 0.42 -0.75 4.76 4.34 2d2wA3 ASN 58 HB2 0.25 0.13 0.10 -0.04 2.88 3.32 2d2wA3 ASN 58 HB3 0.42 -0.32 -0.01 -0.04 2.79 2.84 2d2wA3 ASN 58 HD21 0.12 -0.05 0.08 -0.04 7.03 7.14 2d2wA3 ASN 58 HD22 0.81 -0.02 -0.05 -0.04 7.74 8.45 2d2wA3 ARG 59 H -0.54 0.08 0.14 -0.55 8.46 7.59 2d2wA3 ARG 59 HA -0.18 0.24 0.65 -0.75 4.34 4.29 2d2wA3 ARG 59 HB2 -0.62 -0.03 0.01 -0.04 1.90 1.21 2d2wA3 ARG 59 HB3 -0.23 0.03 0.13 -0.04 1.80 1.69 2d2wA3 ARG 59 HG2 -0.25 0.08 0.03 -0.04 1.67 1.49 2d2wA3 ARG 59 HG3 -0.54 -0.06 0.08 -0.04 1.67 1.11 2d2wA3 ARG 59 HD2 -0.13 -0.00 0.01 -0.04 3.22 3.06 2d2wA3 ARG 59 HD3 -0.17 -0.02 0.02 -0.04 3.22 3.00 2d2wA3 TYR 60 H -0.30 0.04 -0.30 -0.55 8.29 7.18 2d2wA3 TYR 60 HA -0.16 0.16 0.62 -0.75 4.56 4.43 2d2wA3 TYR 60 HB2 -0.49 -0.07 0.23 -0.04 3.06 2.69 2d2wA3 TYR 60 HB3 -0.22 0.09 -0.01 -0.04 2.98 2.80 2d2wA3 TYR 60 HD2 -0.49 0.08 -0.15 -0.04 7.15 6.54 2d2wA3 TYR 60 HE2 0.14 0.04 -0.02 -0.04 6.85 6.97 2d2wA3 PHE 61 H 0.15 0.33 -0.18 -0.55 8.34 8.09 2d2wA3 PHE 61 HA 0.19 0.21 1.02 -0.75 4.62 5.29 2d2wA3 PHE 61 HB2 0.05 -0.03 0.13 -0.04 3.15 3.25 2d2wA3 PHE 61 HB3 0.03 0.05 0.12 -0.04 3.06 3.21 2d2wA3 PHE 61 HD2 0.15 0.01 -0.21 -0.04 7.28 7.19 2d2wA3 PHE 61 HE2 0.01 0.07 -0.06 -0.04 7.38 7.35 2d2wA3 PHE 61 HZ -0.25 -0.11 -0.16 -0.04 7.32 6.75 2d2wA3 ILE 62 H 0.29 0.28 0.16 -0.55 8.25 8.43 2d2wA3 ILE 62 HA 0.27 0.24 0.87 -0.75 4.18 4.80 2d2wA3 ILE 62 HB 0.07 -0.00 0.14 -0.04 1.89 2.05 2d2wA3 ILE 62 HG12 0.11 -0.02 -0.24 -0.04 1.49 1.30 2d2wA3 ILE 62 HG13 0.07 0.07 -0.48 -0.04 1.21 0.83 2d2wA3 ILE 62 HG23 0.09 -0.05 -0.18 -0.04 0.93 0.75 2d2wA3 ILE 62 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 2d2wA3 LYS 63 H -0.04 0.17 0.19 -0.55 8.42 8.20 2d2wA3 LYS 63 HA -0.25 0.25 0.99 -0.75 4.32 4.57 2d2wA3 LYS 63 HB2 -0.31 -0.00 -0.01 -0.04 1.87 1.50 2d2wA3 LYS 63 HB3 -0.60 -0.06 0.05 -0.04 1.79 1.14 2d2wA3 LYS 63 HG2 -1.86 -0.05 -0.12 -0.04 1.46 -0.62 2d2wA3 LYS 63 HG3 -1.25 0.10 -0.74 -0.04 1.46 -0.47 2d2wA3 LYS 63 HD2 -0.03 0.17 -0.05 -0.04 1.69 1.73 2d2wA3 LYS 63 HD3 -0.17 -0.05 0.02 -0.04 1.68 1.45 2d2wA3 LYS 63 HE2 -0.40 -0.04 -0.06 -0.04 2.99 2.45 2d2wA3 LYS 63 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2d2wA3 VAL 64 H -0.10 0.25 0.25 -0.55 8.24 8.08 2d2wA3 VAL 64 HA -0.03 0.12 0.68 -0.75 4.13 4.15 2d2wA3 VAL 64 HB 0.01 0.08 0.08 -0.04 2.12 2.24 2d2wA3 VAL 64 HG13 0.00 0.00 -0.06 -0.04 0.97 0.88 2d2wA3 VAL 64 HG23 0.06 -0.00 0.02 -0.04 0.95 0.98 2d2wA3 PRO 65 HA -0.04 0.07 0.44 -0.51 4.44 4.40 2d2wA3 PRO 65 HB2 -0.02 0.08 -0.00 -0.04 2.28 2.30 2d2wA3 PRO 65 HB3 -0.02 0.02 0.09 -0.04 2.02 2.06 2d2wA3 PRO 65 HG2 -0.01 0.06 -0.04 -0.04 2.03 1.99 2d2wA3 PRO 65 HG3 -0.01 0.03 0.05 -0.04 2.03 2.05 2d2wA3 PRO 65 HD2 -0.01 0.09 0.17 -0.04 3.68 3.89 2d2wA3 PRO 65 HD3 -0.02 0.17 0.23 -0.04 3.65 3.99 2d2wA3 ARG 66 H -0.03 0.07 0.11 -0.55 8.46 8.06 2d2wA3 ARG 66 HA -0.03 0.12 0.41 -0.75 4.34 4.09 2d2wA3 ARG 66 HB2 -0.03 -0.04 0.16 -0.04 1.90 1.96 2d2wA3 ARG 66 HB3 -0.02 -0.00 0.15 -0.04 1.80 1.89 2d2wA3 ARG 66 HG2 -0.02 -0.01 -0.04 -0.04 1.67 1.57 2d2wA3 ARG 66 HG3 -0.03 0.06 0.03 -0.04 1.67 1.70 2d2wA3 ARG 66 HD2 -0.02 0.00 -0.01 -0.04 3.22 3.15 2d2wA3 ARG 66 HD3 -0.03 -0.01 -0.00 -0.04 3.22 3.13 2d2wA3 SER 67 H -0.01 0.27 0.10 -0.55 8.46 8.28 2d2wA3 SER 67 HA -0.00 0.06 0.58 -0.75 4.49 4.38 2d2wA3 SER 67 HB2 0.00 0.06 -0.16 -0.04 3.95 3.81 2d2wA3 SER 67 HB3 0.01 0.04 -0.02 -0.04 3.93 3.92 2d2wA3 GLN 68 H -0.00 0.17 0.10 -0.55 8.47 8.19 2d2wA3 GLN 68 HA 0.02 0.16 0.87 -0.75 4.36 4.65 2d2wA3 GLN 68 HB2 -0.00 0.12 0.06 -0.04 2.15 2.28 2d2wA3 GLN 68 HB3 -0.00 0.05 -0.11 -0.04 2.02 1.92 2d2wA3 GLN 68 HG2 -0.02 0.11 -0.02 -0.04 2.40 2.44 2d2wA3 GLN 68 HG3 -0.01 -0.17 -0.03 -0.04 2.39 2.15 2d2wA3 GLN 68 HE21 -0.01 -0.05 0.00 -0.04 6.97 6.87 2d2wA3 GLN 68 HE22 -0.01 0.00 -0.03 -0.04 7.69 7.62 2d2wA3 GLU 69 H 0.01 0.19 0.03 -0.55 8.60 8.28 2d2wA3 GLU 69 HA 0.00 0.09 0.48 -0.75 4.29 4.11 2d2wA3 GLU 69 HB2 0.01 -0.05 -0.31 -0.04 2.09 1.70 2d2wA3 GLU 69 HB3 0.01 -0.03 0.06 -0.04 1.99 1.98 2d2wA3 GLU 69 HG2 0.00 -0.03 0.09 -0.04 2.34 2.36 2d2wA3 GLU 69 HG3 0.00 0.25 0.18 -0.04 2.34 2.73 2d2wA3 GLU 70 H 0.01 0.08 0.14 -0.55 8.60 8.29 2d2wA3 GLU 70 HA 0.01 0.10 0.55 -0.75 4.29 4.19 2d2wA3 GLU 70 HB2 0.01 -0.03 0.16 -0.04 2.09 2.19 2d2wA3 GLU 70 HB3 0.02 0.01 0.05 -0.04 1.99 2.03 2d2wA3 GLU 70 HG2 0.01 0.02 0.07 -0.04 2.34 2.40 2d2wA3 GLU 70 HG3 0.01 -0.01 0.03 -0.04 2.34 2.33 2d2wA3 PRO 71 HA 0.01 0.12 0.50 -0.51 4.44 4.56 2d2wA3 PRO 71 HB2 0.01 -0.06 0.00 -0.04 2.28 2.20 2d2wA3 PRO 71 HB3 0.03 0.07 0.09 -0.04 2.02 2.17 2d2wA3 PRO 71 HG2 0.04 0.04 0.08 -0.04 2.03 2.14 2d2wA3 PRO 71 HG3 0.05 0.10 0.07 -0.04 2.03 2.22 2d2wA3 PRO 71 HD2 0.02 -0.20 0.19 -0.04 3.68 3.65 2d2wA3 PRO 71 HD3 0.02 0.15 0.22 -0.04 3.65 4.00 2d2wA3 GLY 72 H -0.01 0.13 0.10 -0.55 8.43 8.10 2d2wA3 GLY 72 HA2 -0.02 0.24 0.67 -0.51 4.01 4.40 2d2wA3 GLY 72 HA3 -0.02 -0.00 0.37 -0.51 4.01 3.85 2d2wA3 LYS 73 H -0.03 0.06 -0.66 -0.55 8.42 7.24 2d2wA3 LYS 73 HA -0.09 0.11 0.60 -0.75 4.32 4.18 2d2wA3 LYS 73 HB2 -0.08 0.03 -0.06 -0.04 1.87 1.72 2d2wA3 LYS 73 HB3 -0.23 -0.01 0.04 -0.04 1.79 1.55 2d2wA3 LYS 73 HG2 -0.19 -0.01 0.01 -0.04 1.46 1.22 2d2wA3 LYS 73 HG3 -0.08 -0.09 -0.12 -0.04 1.46 1.13 2d2wA3 LYS 73 HD2 -0.08 0.04 -0.04 -0.04 1.69 1.57 2d2wA3 LYS 73 HD3 -0.50 0.00 -0.01 -0.04 1.68 1.13 2d2wA3 LYS 73 HE2 -0.03 -0.05 -0.02 -0.04 2.99 2.85 2d2wA3 LYS 73 HE3 0.06 0.03 -0.01 -0.04 2.99 3.03 2d2wA3 GLY 74 H -0.14 0.07 0.08 -0.55 8.43 7.90 2d2wA3 GLY 74 HA2 -0.05 0.21 0.83 -0.51 4.01 4.49 2d2wA3 GLY 74 HA3 -0.07 -0.02 0.29 -0.51 4.01 3.70 2d2wA3 SER 75 H -0.12 0.01 0.17 -0.55 8.46 7.97 2d2wA3 SER 75 HA -0.08 0.35 0.80 -0.75 4.49 4.80 2d2wA3 SER 75 HB2 -0.16 -0.09 0.04 -0.04 3.95 3.70 2d2wA3 SER 75 HB3 -0.24 0.02 0.07 -0.04 3.93 3.73 2d2wA3 PHE 76 H -0.08 0.22 0.11 -0.55 8.34 8.04 2d2wA3 PHE 76 HA -0.04 -0.01 0.62 -0.75 4.62 4.45 2d2wA3 PHE 76 HB2 -0.04 0.00 -0.33 -0.04 3.15 2.74 2d2wA3 PHE 76 HB3 -0.02 0.01 -0.11 -0.04 3.06 2.90 2d2wA3 PHE 76 HD2 0.02 0.09 -0.36 -0.04 7.28 6.98 2d2wA3 PHE 76 HE2 0.02 -0.21 -0.05 -0.04 7.38 7.10 2d2wA3 PHE 76 HZ 0.02 -0.07 0.03 -0.04 7.32 7.26 2d2wA3 TRP 77 H 0.47 0.18 0.17 -0.55 7.97 8.24 2d2wA3 TRP 77 HA 0.11 0.14 0.68 -0.75 4.62 4.79 2d2wA3 TRP 77 HB2 0.06 0.15 0.10 -0.04 3.23 3.50 2d2wA3 TRP 77 HB3 0.03 -0.03 -0.04 -0.04 3.23 3.14 2d2wA3 TRP 77 HD1 -0.03 -0.16 -0.17 -0.04 7.22 6.82 2d2wA3 TRP 77 HE1 -0.01 -0.06 -0.02 -0.04 10.20 10.07 2d2wA3 TRP 77 HE3 0.12 0.12 0.02 -0.04 7.59 7.82 2d2wA3 TRP 77 HZ2 0.03 -0.03 -0.09 -0.04 7.44 7.31 2d2wA3 TRP 77 HZ3 0.12 0.38 -0.24 -0.04 7.13 7.35 2d2wA3 TRP 77 HH2 0.06 0.06 -0.34 -0.04 7.19 6.93 2d2wA3 ARG 78 H 0.51 0.66 0.36 -0.55 8.46 9.43 2d2wA3 ARG 78 HA 0.19 0.24 0.95 -0.75 4.34 4.96 2d2wA3 ARG 78 HB2 0.08 0.01 -0.23 -0.04 1.90 1.72 2d2wA3 ARG 78 HB3 0.01 -0.02 -0.17 -0.04 1.80 1.58 2d2wA3 ARG 78 HG2 -0.02 -0.03 -0.27 -0.04 1.67 1.31 2d2wA3 ARG 78 HG3 0.10 -0.05 -0.83 -0.04 1.67 0.86 2d2wA3 ARG 78 HD2 0.02 -0.09 -0.35 -0.04 3.22 2.76 2d2wA3 ARG 78 HD3 0.12 -0.04 -0.36 -0.04 3.22 2.90 2d2wA3 ILE 79 H 0.11 0.34 0.20 -0.55 8.25 8.35 2d2wA3 ILE 79 HA -0.09 0.22 1.02 -0.75 4.18 4.57 2d2wA3 ILE 79 HB -0.02 -0.07 0.09 -0.04 1.89 1.85 2d2wA3 ILE 79 HG12 -0.37 -0.05 0.02 -0.04 1.49 1.05 2d2wA3 ILE 79 HG13 -0.47 -0.11 0.28 -0.04 1.21 0.86 2d2wA3 ILE 79 HG23 -0.06 0.01 0.03 -0.04 0.93 0.87 2d2wA3 ILE 79 HD13 -1.68 -0.03 0.07 -0.04 0.88 -0.80 2d2wA3 ASP 80 H -0.13 0.21 -0.02 -0.55 8.40 7.91 2d2wA3 ASP 80 HA -0.01 0.11 0.34 -0.75 4.63 4.32 2d2wA3 ASP 80 HB2 -0.03 -0.00 0.11 -0.04 2.71 2.75 2d2wA3 ASP 80 HB3 -0.02 -0.12 -0.01 -0.04 2.70 2.52 2d2wA3 PRO 81 HA -0.04 0.21 0.57 -0.51 4.44 4.67 2d2wA3 PRO 81 HB2 -0.02 0.05 0.03 -0.04 2.28 2.30 2d2wA3 PRO 81 HB3 -0.02 0.11 0.12 -0.04 2.02 2.18 2d2wA3 PRO 81 HG2 -0.01 -0.01 0.15 -0.04 2.03 2.12 2d2wA3 PRO 81 HG3 -0.01 0.12 0.10 -0.04 2.03 2.19 2d2wA3 PRO 81 HD2 -0.01 0.06 0.23 -0.04 3.68 3.92 2d2wA3 PRO 81 HD3 -0.01 0.24 0.21 -0.04 3.65 4.05 2d2wA3 ALA 82 H -0.02 0.21 0.09 -0.55 8.40 8.14 2d2wA3 ALA 82 HA -0.02 0.14 0.47 -0.75 4.34 4.19 2d2wA3 ALA 82 HB3 -0.01 0.03 0.10 -0.04 1.41 1.49 2d2wA3 SER 83 H -0.03 0.00 -0.98 -0.55 8.46 6.91 2d2wA3 SER 83 HA -0.01 0.23 0.91 -0.75 4.49 4.86 2d2wA3 SER 83 HB2 -0.01 0.01 -0.05 -0.04 3.95 3.86 2d2wA3 SER 83 HB3 0.04 -0.01 0.06 -0.04 3.93 3.98 2d2wA3 GLU 84 H -0.06 0.18 -0.18 -0.55 8.60 7.99 2d2wA3 GLU 84 HA -0.19 -0.01 0.43 -0.75 4.29 3.77 2d2wA3 GLU 84 HB2 -0.10 0.22 0.20 -0.04 2.09 2.37 2d2wA3 GLU 84 HB3 -0.06 0.09 0.19 -0.04 1.99 2.17 2d2wA3 GLU 84 HG2 -0.06 0.02 -0.12 -0.04 2.34 2.14 2d2wA3 GLU 84 HG3 -0.14 -0.12 0.15 -0.04 2.34 2.19 2d2wA3 ALA 85 H -0.05 0.15 -0.44 -0.55 8.40 7.52 2d2wA3 ALA 85 HA -0.03 0.14 0.46 -0.75 4.34 4.15 2d2wA3 ALA 85 HB3 -0.01 0.02 -0.01 -0.04 1.41 1.38 2d2wA3 LYS 86 H -0.04 0.21 -0.34 -0.55 8.42 7.70 2d2wA3 LYS 86 HA -0.02 0.16 0.68 -0.75 4.32 4.39 2d2wA3 LYS 86 HB2 0.00 -0.01 0.04 -0.04 1.87 1.87 2d2wA3 LYS 86 HB3 -0.00 0.01 0.06 -0.04 1.79 1.81 2d2wA3 LYS 86 HG2 -0.01 -0.04 0.24 -0.04 1.46 1.61 2d2wA3 LYS 86 HG3 0.02 -0.01 0.10 -0.04 1.46 1.53 2d2wA3 LYS 86 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2d2wA3 LYS 86 HD3 0.01 -0.00 0.08 -0.04 1.68 1.73 2d2wA3 LYS 86 HE2 0.02 0.01 -0.01 -0.04 2.99 2.98 2d2wA3 LYS 86 HE3 0.14 -0.02 -0.01 -0.04 2.99 3.06 2d2wA3 LEU 87 H -0.09 0.56 0.06 -0.55 8.37 8.35 2d2wA3 LEU 87 HA -0.06 0.04 0.47 -0.75 4.35 4.04 2d2wA3 LEU 87 HB2 -0.68 -0.01 -0.03 -0.04 1.64 0.87 2d2wA3 LEU 87 HB3 -0.51 -0.02 0.06 -0.04 1.64 1.13 2d2wA3 LEU 87 HG -0.23 -0.00 0.27 -0.04 1.64 1.63 2d2wA3 LEU 87 HD13 -0.45 0.02 0.08 -0.04 0.93 0.53 2d2wA3 LEU 87 HD23 -0.25 -0.03 -0.33 -0.04 0.89 0.24 2d2wA3 VAL 88 H -0.25 0.40 -0.06 -0.55 8.24 7.79 2d2wA3 VAL 88 HA -0.49 0.00 0.24 -0.75 4.13 3.13 2d2wA3 VAL 88 HB -0.63 -0.01 -0.04 -0.04 2.12 1.40 2d2wA3 VAL 88 HG13 -0.21 -0.03 0.10 -0.04 0.97 0.79 2d2wA3 VAL 88 HG23 -0.10 -0.10 -0.12 -0.04 0.95 0.59 2d2wA3 GLU 89 H -0.15 0.18 -1.04 -0.55 8.60 7.03 2d2wA3 GLU 89 HA 0.05 0.03 0.37 -0.75 4.29 3.98 2d2wA3 GLU 89 HB2 -0.01 0.11 0.14 -0.04 2.09 2.29 2d2wA3 GLU 89 HB3 -0.02 -0.01 0.13 -0.04 1.99 2.06 2d2wA3 GLU 89 HG2 0.04 -0.04 -0.03 -0.04 2.34 2.27 2d2wA3 GLU 89 HG3 0.09 -0.02 0.07 -0.04 2.34 2.44 2d2wA3 GLN 90 H -0.09 0.40 0.04 -0.55 8.47 8.27 2d2wA3 GLN 90 HA -0.02 0.03 0.48 -0.75 4.36 4.10 2d2wA3 GLN 90 HB2 -0.01 -0.01 0.15 -0.04 2.15 2.25 2d2wA3 GLN 90 HB3 -0.04 0.01 0.04 -0.04 2.02 1.98 2d2wA3 GLN 90 HG2 0.01 -0.10 0.01 -0.04 2.40 2.28 2d2wA3 GLN 90 HG3 0.00 0.05 0.17 -0.04 2.39 2.57 2d2wA3 GLN 90 HE21 0.03 -0.07 0.01 -0.04 6.97 6.90 2d2wA3 GLN 90 HE22 0.02 0.00 0.01 -0.04 7.69 7.69 2d2wA3 ALA 91 H -0.30 0.27 -0.78 -0.55 8.40 7.03 2d2wA3 ALA 91 HA -0.28 -0.02 0.40 -0.75 4.34 3.68 2d2wA3 ALA 91 HB3 -0.50 -0.00 -0.05 -0.04 1.41 0.81 2d2wA3 PHE 92 H -0.27 0.45 -0.29 -0.55 8.34 7.68 2d2wA3 PHE 92 HA -0.09 0.08 0.61 -0.75 4.62 4.47 2d2wA3 PHE 92 HB2 -0.03 0.11 0.13 -0.04 3.15 3.31 2d2wA3 PHE 92 HB3 -0.03 -0.10 0.05 -0.04 3.06 2.95 2d2wA3 PHE 92 HD2 -0.05 -0.00 -0.06 -0.04 7.28 7.12 2d2wA3 PHE 92 HE2 -0.05 -0.02 -0.11 -0.04 7.38 7.17 2d2wA3 PHE 92 HZ -0.04 -0.00 -0.07 -0.04 7.32 7.17 2d2wA3 ARG 93 H 0.03 0.17 -0.25 -0.55 8.46 7.86 2d2wA3 ARG 93 HA 0.09 -0.06 0.48 -0.75 4.34 4.09 2d2wA3 ARG 93 HB2 0.03 0.10 0.21 -0.04 1.90 2.21 2d2wA3 ARG 93 HB3 0.05 0.02 0.05 -0.04 1.80 1.88 2d2wA3 ARG 93 HG2 0.06 -0.02 0.04 -0.04 1.67 1.70 2d2wA3 ARG 93 HG3 0.04 0.10 0.08 -0.04 1.67 1.85 2d2wA3 ARG 93 HD2 0.03 -0.05 0.02 -0.04 3.22 3.17 2d2wA3 ARG 93 HD3 0.03 0.02 0.03 -0.04 3.22 3.26 2d2wA3 LYS 94 H 0.11 0.05 0.24 -0.55 8.42 8.26 2d2wA3 LYS 94 HA 0.41 0.15 0.57 -0.75 4.32 4.70 2d2wA3 LYS 94 HB2 0.11 -0.04 0.08 -0.04 1.87 1.98 2d2wA3 LYS 94 HB3 0.22 -0.04 0.16 -0.04 1.79 2.09 2d2wA3 LYS 94 HG2 0.19 0.13 -0.02 -0.04 1.46 1.72 2d2wA3 LYS 94 HG3 0.11 -0.01 0.19 -0.04 1.46 1.71 2d2wA3 LYS 94 HD2 0.08 -0.05 0.07 -0.04 1.69 1.75 2d2wA3 LYS 94 HD3 0.12 -0.01 0.07 -0.04 1.68 1.82 2d2wA3 LYS 94 HE2 0.16 0.05 0.02 -0.04 2.99 3.17 2d2wA3 LYS 94 HE3 0.08 0.00 0.04 -0.04 2.99 3.07 2d2wA3 ARG 95 H 0.11 0.17 0.07 -0.55 8.46 8.26 2d2wA3 ARG 95 HA 0.03 0.15 0.75 -0.75 4.34 4.52 2d2wA3 ARG 95 HB2 -0.04 0.13 0.06 -0.04 1.90 2.00 2d2wA3 ARG 95 HB3 -0.02 -0.04 0.17 -0.04 1.80 1.87 2d2wA3 ARG 95 HG2 0.05 0.05 -0.15 -0.04 1.67 1.58 2d2wA3 ARG 95 HG3 0.14 -0.02 -0.63 -0.04 1.67 1.12 2d2wA3 ARG 95 HD2 0.06 -0.08 -0.03 -0.04 3.22 3.13 2d2wA3 ARG 95 HD3 0.02 0.05 -0.06 -0.04 3.22 3.19 2d2wA3 ARG 96 H 0.03 0.21 -0.00 -0.55 8.46 8.14 2d2wA3 ARG 96 HA -0.03 0.04 0.40 -0.75 4.34 4.01 2d2wA3 ARG 96 HB2 -0.07 -0.03 0.07 -0.04 1.90 1.82 2d2wA3 ARG 96 HB3 -0.07 0.32 0.10 -0.04 1.80 2.10 2d2wA3 ARG 96 HG2 -0.06 0.14 -0.19 -0.04 1.67 1.51 2d2wA3 ARG 96 HG3 -0.00 -0.12 -0.05 -0.04 1.67 1.46 2d2wA3 ARG 96 HD2 -0.08 -0.01 -0.30 -0.04 3.22 2.79 2d2wA3 ARG 96 HD3 -0.16 0.01 -0.11 -0.04 3.22 2.93 2d2wA3 GLN 97 H -0.03 0.23 0.15 -0.55 8.47 8.27 2d2wA3 GLN 97 HA -0.00 0.18 0.89 -0.75 4.36 4.68 2d2wA3 GLN 97 HB2 -0.01 0.04 -0.02 -0.04 2.15 2.12 2d2wA3 GLN 97 HB3 -0.00 0.05 -0.11 -0.04 2.02 1.92 2d2wA3 GLN 97 HG2 -0.01 -0.03 -0.02 -0.04 2.40 2.29 2d2wA3 GLN 97 HG3 -0.02 -0.02 -0.05 -0.04 2.39 2.27 2d2wA3 GLN 97 HE21 -0.01 0.00 -0.06 -0.04 6.97 6.86 2d2wA3 GLN 97 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.61 2d2wA3 ARG 98 H -0.01 0.16 0.12 -0.55 8.46 8.17 2d2wA3 ARG 98 HA -0.03 0.07 0.44 -0.75 4.34 4.06 2d2wA3 ARG 98 HB2 -0.01 -0.01 0.21 -0.04 1.90 2.05 2d2wA3 ARG 98 HB3 -0.02 -0.00 0.02 -0.04 1.80 1.76 2d2wA3 ARG 98 HG2 -0.03 0.03 0.01 -0.04 1.67 1.63 2d2wA3 ARG 98 HG3 -0.02 0.02 0.06 -0.04 1.67 1.70 2d2wA3 ARG 98 HD2 -0.02 0.05 0.01 -0.04 3.22 3.21 2d2wA3 ARG 98 HD3 -0.01 -0.01 0.02 -0.04 3.22 3.17 2d2wA3 GLY 99 H -0.03 0.21 0.20 -0.55 8.43 8.26 2d2wA3 GLY 99 HA2 -0.02 0.07 0.56 -0.51 4.01 4.11 2d2wA3 GLY 99 HA3 -0.02 0.05 0.40 -0.51 4.01 3.94 2d2wA3 VAL 100 H -0.01 0.43 -0.12 -0.55 8.24 7.99 2d2wA3 VAL 100 HA -0.01 0.22 0.81 -0.75 4.13 4.39 2d2wA3 VAL 100 HB -0.01 0.01 -0.00 -0.04 2.12 2.07 2d2wA3 VAL 100 HG13 -0.01 0.01 -0.00 -0.04 0.97 0.93 2d2wA3 VAL 100 HG23 -0.01 0.00 -0.17 -0.04 0.95 0.73 2d2wA3 SER 101 H -0.01 0.06 0.02 -0.55 8.46 7.98 2d2wA3 SER 101 HA -0.01 0.10 0.22 -0.75 4.49 4.06 2d2wA3 SER 101 HB2 -0.01 0.02 0.05 -0.04 3.95 3.97 2d2wA3 SER 101 HB3 -0.01 0.03 0.06 -0.04 3.93 3.97