============================================================================= 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 9.515 -0.321 -4.434 -99.200 -91.000 TYR 8 0.840 3.783 7.127 -8.433 -99.200 -91.000 TYR 30 0.840 -2.023 6.188 -0.529 -99.200 -91.000 HIS 32 0.900 2.772 -2.934 1.651 -99.200 -91.000 HIS 36 0.900 8.196 -3.779 4.311 -99.200 -91.000 TYR 37 0.840 10.959 2.064 -0.587 -99.200 -91.000 TYR 39 0.840 12.336 10.949 -0.104 -99.200 -91.000 TYR 40 0.840 7.432 7.361 -2.179 -99.200 -91.000 TRP 47 1.040 3.524 8.659 -2.628 -99.200 -91.000 TRP6 47 1.020 2.917 6.588 -1.583 -99.200 -91.000 HIS 53 0.900 -6.702 9.110 -12.711 -99.200 -91.000 TYR 60 0.840 -0.751 -4.675 -12.483 -99.200 -91.000 PHE 61 1.000 -2.513 -2.823 -8.723 -99.200 -91.000 PHE 76 1.000 -10.091 -3.320 2.175 -99.200 -91.000 TRP 77 1.040 -8.184 1.270 -4.879 -99.200 -91.000 TRP6 77 1.020 -8.599 0.547 -7.123 -99.200 -91.000 PHE 92 1.000 8.647 -9.106 -4.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d2wA8 GLU 1 HA -0.03 0.01 0.13 -0.75 4.29 3.65 2d2wA8 GLU 1 HB2 -0.01 -0.00 0.05 -0.04 2.09 2.08 2d2wA8 GLU 1 HB3 -0.01 -0.04 -0.03 -0.04 1.99 1.87 2d2wA8 GLU 1 HG2 -0.00 -0.01 -0.00 -0.04 2.34 2.28 2d2wA8 GLU 1 HG3 -0.01 0.02 0.14 -0.04 2.34 2.45 2d2wA8 SER 2 H -0.07 0.17 0.02 -0.55 8.46 8.04 2d2wA8 SER 2 HA -0.01 0.20 0.93 -0.75 4.49 4.86 2d2wA8 SER 2 HB2 -0.00 0.03 -0.05 -0.04 3.95 3.89 2d2wA8 SER 2 HB3 -0.05 -0.08 0.11 -0.04 3.93 3.86 2d2wA8 LYS 3 H -0.17 0.08 0.00 -0.55 8.42 7.78 2d2wA8 LYS 3 HA -0.43 0.17 0.51 -0.75 4.32 3.81 2d2wA8 LYS 3 HB2 -2.23 0.13 -0.13 -0.04 1.87 -0.40 2d2wA8 LYS 3 HB3 -0.54 -0.07 0.04 -0.04 1.79 1.18 2d2wA8 LYS 3 HG2 -0.32 -0.08 -0.06 -0.04 1.46 0.96 2d2wA8 LYS 3 HG3 -0.16 -0.02 -0.04 -0.04 1.46 1.20 2d2wA8 LYS 3 HD2 -0.62 0.14 0.04 -0.04 1.69 1.21 2d2wA8 LYS 3 HD3 0.16 -0.14 -0.14 -0.04 1.68 1.51 2d2wA8 LYS 3 HE2 -0.41 -0.07 -0.20 -0.04 2.99 2.27 2d2wA8 LYS 3 HE3 -0.37 -0.03 -0.78 -0.04 2.99 1.77 2d2wA8 PRO 4 HA -0.14 0.10 0.64 -0.51 4.44 4.54 2d2wA8 PRO 4 HB2 -0.08 0.02 0.15 -0.04 2.28 2.33 2d2wA8 PRO 4 HB3 -0.08 0.01 0.12 -0.04 2.02 2.03 2d2wA8 PRO 4 HG2 -0.08 0.05 0.12 -0.04 2.03 2.08 2d2wA8 PRO 4 HG3 -0.08 0.11 0.06 -0.04 2.03 2.08 2d2wA8 PRO 4 HD2 -0.17 0.15 0.01 -0.04 3.68 3.63 2d2wA8 PRO 4 HD3 -0.15 0.00 -0.10 -0.04 3.65 3.36 2d2wA8 PRO 5 HA -0.69 0.16 0.52 -0.51 4.44 3.92 2d2wA8 PRO 5 HB2 -0.76 0.08 0.05 -0.04 2.28 1.61 2d2wA8 PRO 5 HB3 -1.54 0.00 0.01 -0.04 2.02 0.46 2d2wA8 PRO 5 HG2 -0.18 -0.01 -0.05 -0.04 2.03 1.75 2d2wA8 PRO 5 HG3 -0.18 0.01 0.03 -0.04 2.03 1.85 2d2wA8 PRO 5 HD2 -0.19 0.02 0.18 -0.04 3.68 3.65 2d2wA8 PRO 5 HD3 -0.18 0.69 0.55 -0.04 3.65 4.68 2d2wA8 TYR 6 H -0.98 0.09 0.13 -0.55 8.29 6.99 2d2wA8 TYR 6 HA -0.15 0.12 0.48 -0.75 4.56 4.26 2d2wA8 TYR 6 HB2 -0.18 -0.12 0.10 -0.04 3.06 2.82 2d2wA8 TYR 6 HB3 -0.12 0.03 0.01 -0.04 2.98 2.86 2d2wA8 TYR 6 HD2 -0.19 -0.04 0.01 -0.04 7.15 6.89 2d2wA8 TYR 6 HE2 -0.16 0.00 -0.02 -0.04 6.85 6.64 2d2wA8 SER 7 H -0.00 0.21 0.06 -0.55 8.46 8.18 2d2wA8 SER 7 HA -0.30 0.15 0.31 -0.75 4.49 3.90 2d2wA8 SER 7 HB2 -0.01 0.02 0.15 -0.04 3.95 4.06 2d2wA8 SER 7 HB3 -0.03 -0.13 0.11 -0.04 3.93 3.84 2d2wA8 TYR 8 H -0.24 0.21 0.13 -0.55 8.29 7.84 2d2wA8 TYR 8 HA 0.07 0.19 0.54 -0.75 4.56 4.61 2d2wA8 TYR 8 HB2 0.03 0.03 0.03 -0.04 3.06 3.11 2d2wA8 TYR 8 HB3 0.05 0.02 0.02 -0.04 2.98 3.02 2d2wA8 TYR 8 HD2 0.13 0.06 -0.07 -0.04 7.15 7.24 2d2wA8 TYR 8 HE2 0.15 0.04 -0.05 -0.04 6.85 6.95 2d2wA8 ALA 9 H 0.06 -0.12 -0.74 -0.55 8.40 7.06 2d2wA8 ALA 9 HA -0.07 0.27 0.80 -0.75 4.34 4.58 2d2wA8 ALA 9 HB3 0.12 0.02 -0.05 -0.04 1.41 1.46 2d2wA8 GLN 10 H 0.09 -0.06 -0.10 -0.55 8.47 7.85 2d2wA8 GLN 10 HA 0.16 0.15 0.56 -0.75 4.36 4.47 2d2wA8 GLN 10 HB2 -0.09 0.12 -0.67 -0.04 2.15 1.46 2d2wA8 GLN 10 HB3 0.02 -0.03 -0.08 -0.04 2.02 1.89 2d2wA8 GLN 10 HG2 0.03 -0.27 0.05 -0.04 2.40 2.18 2d2wA8 GLN 10 HG3 0.01 0.14 -0.23 -0.04 2.39 2.28 2d2wA8 GLN 10 HE21 -0.02 0.16 0.03 -0.04 6.97 7.10 2d2wA8 GLN 10 HE22 -0.01 -0.15 0.02 -0.04 7.69 7.51 2d2wA8 LEU 11 H 0.08 0.22 -0.17 -0.55 8.37 7.96 2d2wA8 LEU 11 HA 0.13 0.12 0.32 -0.75 4.35 4.17 2d2wA8 LEU 11 HB2 0.11 0.27 -0.03 -0.04 1.64 1.95 2d2wA8 LEU 11 HB3 0.18 -0.16 0.04 -0.04 1.64 1.66 2d2wA8 LEU 11 HG 0.10 -0.03 -0.10 -0.04 1.64 1.57 2d2wA8 LEU 11 HD13 -0.30 0.03 0.06 -0.04 0.93 0.68 2d2wA8 LEU 11 HD23 0.33 -0.02 -0.10 -0.04 0.89 1.05 2d2wA8 ILE 12 H 0.01 0.06 -0.72 -0.55 8.25 7.05 2d2wA8 ILE 12 HA -0.09 0.04 0.32 -0.75 4.18 3.69 2d2wA8 ILE 12 HB -0.68 0.11 -0.12 -0.04 1.89 1.15 2d2wA8 ILE 12 HG12 -0.13 -0.14 -0.17 -0.04 1.49 1.01 2d2wA8 ILE 12 HG13 -0.59 0.18 -0.05 -0.04 1.21 0.71 2d2wA8 ILE 12 HG23 -0.46 -0.01 -0.09 -0.04 0.93 0.32 2d2wA8 ILE 12 HD13 -0.44 -0.02 0.00 -0.04 0.88 0.38 2d2wA8 VAL 13 H 0.27 0.16 -0.49 -0.55 8.24 7.63 2d2wA8 VAL 13 HA 0.23 -0.04 0.31 -0.75 4.13 3.88 2d2wA8 VAL 13 HB -0.04 0.19 0.12 -0.04 2.12 2.34 2d2wA8 VAL 13 HG13 -0.15 -0.05 -0.25 -0.04 0.97 0.47 2d2wA8 VAL 13 HG23 0.33 0.06 0.07 -0.04 0.95 1.37 2d2wA8 GLN 14 H -0.12 0.50 -0.13 -0.55 8.47 8.18 2d2wA8 GLN 14 HA -0.11 0.01 0.29 -0.75 4.36 3.80 2d2wA8 GLN 14 HB2 -0.25 0.01 0.05 -0.04 2.15 1.92 2d2wA8 GLN 14 HB3 -0.12 0.07 0.02 -0.04 2.02 1.95 2d2wA8 GLN 14 HG2 0.12 0.01 -0.11 -0.04 2.40 2.38 2d2wA8 GLN 14 HG3 0.10 -0.02 0.01 -0.04 2.39 2.44 2d2wA8 GLN 14 HE21 -0.45 0.11 -0.00 -0.04 6.97 6.59 2d2wA8 GLN 14 HE22 -0.26 -0.01 -0.00 -0.04 7.69 7.38 2d2wA8 ALA 15 H -0.19 0.18 -0.90 -0.55 8.40 6.96 2d2wA8 ALA 15 HA -2.40 0.03 0.35 -0.75 4.34 1.57 2d2wA8 ALA 15 HB3 -0.18 -0.04 0.19 -0.04 1.41 1.33 2d2wA8 ILE 16 H -0.04 0.43 0.08 -0.55 8.25 8.18 2d2wA8 ILE 16 HA 0.12 -0.01 0.25 -0.75 4.18 3.79 2d2wA8 ILE 16 HB 0.17 0.10 -0.35 -0.04 1.89 1.76 2d2wA8 ILE 16 HG12 0.07 -0.03 0.01 -0.04 1.49 1.49 2d2wA8 ILE 16 HG13 0.27 0.01 -0.09 -0.04 1.21 1.37 2d2wA8 ILE 16 HG23 0.20 -0.02 -0.21 -0.04 0.93 0.86 2d2wA8 ILE 16 HD13 0.34 -0.02 -0.26 -0.04 0.88 0.89 2d2wA8 SER 17 H 0.07 0.22 0.01 -0.55 8.46 8.21 2d2wA8 SER 17 HA 0.05 0.00 0.39 -0.75 4.49 4.18 2d2wA8 SER 17 HB2 0.00 -0.20 0.16 -0.04 3.95 3.87 2d2wA8 SER 17 HB3 -0.03 0.05 -0.12 -0.04 3.93 3.78 2d2wA8 SER 18 H 0.03 0.23 -0.52 -0.55 8.46 7.65 2d2wA8 SER 18 HA 0.12 0.04 0.56 -0.75 4.49 4.46 2d2wA8 SER 18 HB2 0.11 -0.15 0.18 -0.04 3.95 4.05 2d2wA8 SER 18 HB3 0.31 0.07 0.05 -0.04 3.93 4.32 2d2wA8 ALA 19 H 0.16 0.06 -0.82 -0.55 8.40 7.25 2d2wA8 ALA 19 HA 0.23 -0.01 0.36 -0.75 4.34 4.17 2d2wA8 ALA 19 HB3 0.22 -0.02 0.04 -0.04 1.41 1.60 2d2wA8 GLN 20 H 0.12 -0.01 0.06 -0.55 8.47 8.10 2d2wA8 GLN 20 HA 0.07 0.07 0.33 -0.75 4.36 4.07 2d2wA8 GLN 20 HB2 0.05 -0.01 0.14 -0.04 2.15 2.29 2d2wA8 GLN 20 HB3 0.06 0.02 0.15 -0.04 2.02 2.21 2d2wA8 GLN 20 HG2 0.11 -0.01 0.10 -0.04 2.40 2.56 2d2wA8 GLN 20 HG3 0.07 -0.03 0.14 -0.04 2.39 2.53 2d2wA8 GLN 20 HE21 0.17 0.02 0.07 -0.04 6.97 7.19 2d2wA8 GLN 20 HE22 0.14 -0.01 0.06 -0.04 7.69 7.83 2d2wA8 ASP 21 H 0.05 -0.06 0.03 -0.55 8.40 7.88 2d2wA8 ASP 21 HA 0.03 0.18 0.63 -0.75 4.63 4.72 2d2wA8 ASP 21 HB2 0.00 -0.07 0.16 -0.04 2.71 2.77 2d2wA8 ASP 21 HB3 0.01 -0.04 0.08 -0.04 2.70 2.70 2d2wA8 ARG 22 H 0.04 -0.10 0.06 -0.55 8.46 7.91 2d2wA8 ARG 22 HA 0.08 0.47 0.11 -0.75 4.34 4.25 2d2wA8 ARG 22 HB2 0.06 -0.13 0.15 -0.04 1.90 1.93 2d2wA8 ARG 22 HB3 0.04 0.35 0.09 -0.04 1.80 2.24 2d2wA8 ARG 22 HG2 0.02 -0.11 -0.43 -0.04 1.67 1.11 2d2wA8 ARG 22 HG3 0.04 -0.04 -0.18 -0.04 1.67 1.45 2d2wA8 ARG 22 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 2d2wA8 ARG 22 HD3 0.02 0.04 -0.05 -0.04 3.22 3.20 2d2wA8 GLN 23 H 0.11 0.09 0.10 -0.55 8.47 8.23 2d2wA8 GLN 23 HA 0.24 0.19 0.95 -0.75 4.36 4.98 2d2wA8 GLN 23 HB2 0.01 0.06 -0.07 -0.04 2.15 2.11 2d2wA8 GLN 23 HB3 0.03 0.07 -0.12 -0.04 2.02 1.96 2d2wA8 GLN 23 HG2 -0.06 -0.19 -0.02 -0.04 2.40 2.09 2d2wA8 GLN 23 HG3 -0.13 -0.02 0.15 -0.04 2.39 2.35 2d2wA8 GLN 23 HE21 -1.78 -0.03 -0.08 -0.04 6.97 5.03 2d2wA8 GLN 23 HE22 -0.75 0.00 -0.05 -0.04 7.69 6.86 2d2wA8 LEU 24 H 0.37 0.47 0.22 -0.55 8.37 8.88 2d2wA8 LEU 24 HA 0.41 0.16 0.93 -0.75 4.35 5.09 2d2wA8 LEU 24 HB2 0.11 0.00 -0.03 -0.04 1.64 1.68 2d2wA8 LEU 24 HB3 0.07 -0.20 0.00 -0.04 1.64 1.47 2d2wA8 LEU 24 HG 0.20 -0.05 -0.53 -0.04 1.64 1.22 2d2wA8 LEU 24 HD13 0.11 0.08 -0.54 -0.04 0.93 0.54 2d2wA8 LEU 24 HD23 0.20 0.01 -0.06 -0.04 0.89 1.01 2d2wA8 THR 25 H -0.15 0.11 0.16 -0.55 8.28 7.84 2d2wA8 THR 25 HA -0.63 0.17 0.68 -0.75 4.39 3.86 2d2wA8 THR 25 HB -0.33 0.04 0.18 -0.04 4.32 4.17 2d2wA8 THR 25 HG23 -0.68 0.04 0.04 -0.04 1.22 0.58 2d2wA8 LEU 26 H -0.10 0.27 0.23 -0.55 8.37 8.23 2d2wA8 LEU 26 HA 0.11 0.13 0.47 -0.75 4.35 4.31 2d2wA8 LEU 26 HB2 0.06 0.09 0.20 -0.04 1.64 1.96 2d2wA8 LEU 26 HB3 0.05 0.01 0.04 -0.04 1.64 1.70 2d2wA8 LEU 26 HG 0.25 0.01 0.11 -0.04 1.64 1.97 2d2wA8 LEU 26 HD13 0.16 0.02 0.03 -0.04 0.93 1.10 2d2wA8 LEU 26 HD23 0.15 -0.01 -0.02 -0.04 0.89 0.98 2d2wA8 SER 27 H -0.07 0.09 -0.21 -0.55 8.46 7.72 2d2wA8 SER 27 HA 0.10 0.19 0.70 -0.75 4.49 4.73 2d2wA8 SER 27 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 2d2wA8 SER 27 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 2d2wA8 GLY 28 H -0.20 0.44 -0.73 -0.55 8.43 7.39 2d2wA8 GLY 28 HA2 0.02 0.25 0.80 -0.51 4.01 4.56 2d2wA8 GLY 28 HA3 -0.01 -0.06 0.29 -0.51 4.01 3.72 2d2wA8 ILE 29 H -0.26 0.28 -0.02 -0.55 8.25 7.71 2d2wA8 ILE 29 HA -0.01 0.08 0.31 -0.75 4.18 3.81 2d2wA8 ILE 29 HB -0.27 0.06 0.08 -0.04 1.89 1.72 2d2wA8 ILE 29 HG12 -0.07 0.01 0.08 -0.04 1.49 1.47 2d2wA8 ILE 29 HG13 -0.21 0.00 -0.01 -0.04 1.21 0.95 2d2wA8 ILE 29 HG23 -1.04 0.00 -0.08 -0.04 0.93 -0.23 2d2wA8 ILE 29 HD13 0.22 -0.00 -0.23 -0.04 0.88 0.83 2d2wA8 TYR 30 H -0.53 0.03 -0.62 -0.55 8.29 6.63 2d2wA8 TYR 30 HA 0.48 0.10 0.44 -0.75 4.56 4.83 2d2wA8 TYR 30 HB2 -0.03 0.03 -0.03 -0.04 3.06 2.99 2d2wA8 TYR 30 HB3 -0.09 0.07 -0.04 -0.04 2.98 2.87 2d2wA8 TYR 30 HD2 -0.45 -0.01 -0.06 -0.04 7.15 6.59 2d2wA8 TYR 30 HE2 -0.32 -0.04 -0.01 -0.04 6.85 6.43 2d2wA8 ALA 31 H 0.18 0.14 -0.26 -0.55 8.40 7.92 2d2wA8 ALA 31 HA 0.20 0.08 0.35 -0.75 4.34 4.21 2d2wA8 ALA 31 HB3 0.11 0.03 0.10 -0.04 1.41 1.61 2d2wA8 HIS 32 H 0.29 0.16 -0.89 -0.55 8.41 7.43 2d2wA8 HIS 32 HA 0.17 0.10 0.49 -0.75 4.63 4.63 2d2wA8 HIS 32 HB2 0.11 -0.01 -0.04 -0.04 3.26 3.29 2d2wA8 HIS 32 HB3 0.14 -0.02 0.15 -0.04 3.20 3.43 2d2wA8 HIS 32 HD2 0.11 -0.11 -0.06 -0.04 6.97 6.86 2d2wA8 HIS 32 HE1 -0.02 -0.04 -0.17 -0.04 7.75 7.48 2d2wA8 ILE 33 H 0.43 0.37 0.06 -0.55 8.25 8.56 2d2wA8 ILE 33 HA 0.34 0.05 0.34 -0.75 4.18 4.15 2d2wA8 ILE 33 HB 0.19 0.03 0.13 -0.04 1.89 2.21 2d2wA8 ILE 33 HG12 -0.19 0.04 0.04 -0.04 1.49 1.34 2d2wA8 ILE 33 HG13 -0.33 -0.08 0.01 -0.04 1.21 0.77 2d2wA8 ILE 33 HG23 0.25 0.02 -0.03 -0.04 0.93 1.13 2d2wA8 ILE 33 HD13 -0.57 0.02 -0.22 -0.04 0.88 0.07 2d2wA8 THR 34 H 0.40 0.40 -0.26 -0.55 8.28 8.27 2d2wA8 THR 34 HA 0.31 0.32 0.50 -0.75 4.39 4.77 2d2wA8 THR 34 HB 0.23 -0.04 0.12 -0.04 4.32 4.59 2d2wA8 THR 34 HG23 0.49 -0.13 -0.07 -0.04 1.22 1.47 2d2wA8 LYS 35 H 0.22 0.29 -0.61 -0.55 8.42 7.77 2d2wA8 LYS 35 HA 0.07 -0.01 0.44 -0.75 4.32 4.06 2d2wA8 LYS 35 HB2 0.08 0.24 0.25 -0.04 1.87 2.39 2d2wA8 LYS 35 HB3 0.05 0.02 0.11 -0.04 1.79 1.93 2d2wA8 LYS 35 HG2 -0.13 -0.04 -0.04 -0.04 1.46 1.21 2d2wA8 LYS 35 HG3 -0.02 -0.04 0.10 -0.04 1.46 1.46 2d2wA8 LYS 35 HD2 0.02 0.07 0.06 -0.04 1.69 1.80 2d2wA8 LYS 35 HD3 -0.02 -0.07 0.01 -0.04 1.68 1.57 2d2wA8 LYS 35 HE2 0.01 -0.01 0.03 -0.04 2.99 2.98 2d2wA8 LYS 35 HE3 0.04 0.02 0.03 -0.04 2.99 3.05 2d2wA8 HIS 36 H 0.32 0.34 -0.12 -0.55 8.41 8.41 2d2wA8 HIS 36 HA 0.14 0.07 0.61 -0.75 4.63 4.69 2d2wA8 HIS 36 HB2 0.26 0.03 0.07 -0.04 3.26 3.58 2d2wA8 HIS 36 HB3 0.30 -0.06 0.10 -0.04 3.20 3.49 2d2wA8 HIS 36 HD2 -0.08 0.08 -0.06 -0.04 6.97 6.87 2d2wA8 HIS 36 HE1 0.05 -0.04 -0.02 -0.04 7.75 7.70 2d2wA8 TYR 37 H 0.33 0.35 -0.50 -0.55 8.29 7.92 2d2wA8 TYR 37 HA 0.07 0.13 0.93 -0.75 4.56 4.94 2d2wA8 TYR 37 HB2 0.06 0.29 -0.00 -0.04 3.06 3.37 2d2wA8 TYR 37 HB3 0.05 -0.30 -0.07 -0.04 2.98 2.62 2d2wA8 TYR 37 HD2 -0.13 -0.02 -0.41 -0.04 7.15 6.55 2d2wA8 TYR 37 HE2 -0.17 0.02 -0.04 -0.04 6.85 6.63 2d2wA8 PRO 38 HA 0.08 0.20 0.41 -0.51 4.44 4.62 2d2wA8 PRO 38 HB2 0.03 -0.00 -0.04 -0.04 2.28 2.22 2d2wA8 PRO 38 HB3 0.01 0.06 0.04 -0.04 2.02 2.10 2d2wA8 PRO 38 HG2 -0.03 -0.05 0.11 -0.04 2.03 2.02 2d2wA8 PRO 38 HG3 -0.05 0.08 0.06 -0.04 2.03 2.08 2d2wA8 PRO 38 HD2 -0.27 0.02 0.22 -0.04 3.68 3.61 2d2wA8 PRO 38 HD3 -0.10 0.32 0.11 -0.04 3.65 3.94 2d2wA8 TYR 39 H 0.13 0.16 0.01 -0.55 8.29 8.04 2d2wA8 TYR 39 HA 0.05 0.05 0.37 -0.75 4.56 4.28 2d2wA8 TYR 39 HB2 0.00 0.06 0.12 -0.04 3.06 3.20 2d2wA8 TYR 39 HB3 0.08 -0.03 0.05 -0.04 2.98 3.04 2d2wA8 TYR 39 HD2 0.15 0.02 -0.32 -0.04 7.15 6.96 2d2wA8 TYR 39 HE2 0.05 -0.06 -0.03 -0.04 6.85 6.76 2d2wA8 TYR 40 H 0.46 0.07 -0.44 -0.55 8.29 7.83 2d2wA8 TYR 40 HA 0.18 -0.09 0.46 -0.75 4.56 4.36 2d2wA8 TYR 40 HB2 0.12 0.01 -0.01 -0.04 3.06 3.14 2d2wA8 TYR 40 HB3 -0.08 0.04 -0.01 -0.04 2.98 2.88 2d2wA8 TYR 40 HD2 -0.77 -0.01 -0.15 -0.04 7.15 6.18 2d2wA8 TYR 40 HE2 -1.01 0.02 -0.04 -0.04 6.85 5.79 2d2wA8 ARG 41 H 0.08 0.02 0.19 -0.55 8.46 8.21 2d2wA8 ARG 41 HA 0.19 0.15 0.69 -0.75 4.34 4.62 2d2wA8 ARG 41 HB2 0.10 0.31 -0.27 -0.04 1.90 2.00 2d2wA8 ARG 41 HB3 0.03 -0.15 0.05 -0.04 1.80 1.69 2d2wA8 ARG 41 HG2 0.04 -0.08 -0.09 -0.04 1.67 1.50 2d2wA8 ARG 41 HG3 0.09 -0.07 0.00 -0.04 1.67 1.65 2d2wA8 ARG 41 HD2 0.11 0.13 0.00 -0.04 3.22 3.42 2d2wA8 ARG 41 HD3 0.07 0.06 -0.01 -0.04 3.22 3.30 2d2wA8 THR 42 H -0.01 0.22 0.13 -0.55 8.28 8.07 2d2wA8 THR 42 HA 0.01 0.12 0.55 -0.75 4.39 4.31 2d2wA8 THR 42 HB -0.02 0.01 0.18 -0.04 4.32 4.44 2d2wA8 THR 42 HG23 -0.01 0.02 0.04 -0.04 1.22 1.22 2d2wA8 ALA 43 H -0.02 0.02 0.09 -0.55 8.40 7.94 2d2wA8 ALA 43 HA -0.07 0.22 0.81 -0.75 4.34 4.54 2d2wA8 ALA 43 HB3 -0.20 0.03 0.16 -0.04 1.41 1.36 2d2wA8 ASP 44 H 0.05 0.12 0.11 -0.55 8.40 8.12 2d2wA8 ASP 44 HA 0.04 0.26 0.95 -0.75 4.63 5.12 2d2wA8 ASP 44 HB2 0.11 -0.12 0.05 -0.04 2.71 2.70 2d2wA8 ASP 44 HB3 0.12 0.13 0.01 -0.04 2.70 2.91 2d2wA8 LYS 45 H -0.01 0.29 0.03 -0.55 8.42 8.18 2d2wA8 LYS 45 HA -0.17 0.15 0.57 -0.75 4.32 4.12 2d2wA8 LYS 45 HB2 -0.10 0.09 0.01 -0.04 1.87 1.83 2d2wA8 LYS 45 HB3 -0.09 0.04 0.10 -0.04 1.79 1.80 2d2wA8 LYS 45 HG2 -0.30 -0.13 0.16 -0.04 1.46 1.15 2d2wA8 LYS 45 HG3 -0.21 0.07 0.04 -0.04 1.46 1.32 2d2wA8 LYS 45 HD2 -0.11 0.04 0.05 -0.04 1.69 1.64 2d2wA8 LYS 45 HD3 -0.16 -0.06 0.12 -0.04 1.68 1.54 2d2wA8 LYS 45 HE2 -0.16 0.02 0.02 -0.04 2.99 2.82 2d2wA8 LYS 45 HE3 -0.10 0.04 0.02 -0.04 2.99 2.90 2d2wA8 GLY 46 H 0.08 0.16 -0.79 -0.55 8.43 7.34 2d2wA8 GLY 46 HA2 -0.04 0.18 0.59 -0.51 4.01 4.23 2d2wA8 GLY 46 HA3 0.06 0.09 0.26 -0.51 4.01 3.91 2d2wA8 TRP 47 H 0.39 0.20 0.01 -0.55 7.97 8.02 2d2wA8 TRP 47 HA -0.74 0.06 0.36 -0.75 4.62 3.55 2d2wA8 TRP 47 HB2 -0.63 0.01 0.08 -0.04 3.23 2.66 2d2wA8 TRP 47 HB3 -0.12 0.05 0.08 -0.04 3.23 3.20 2d2wA8 TRP 47 HD1 -0.28 -0.08 0.07 -0.04 7.22 6.89 2d2wA8 TRP 47 HE1 -0.48 0.06 -0.04 -0.04 10.20 9.69 2d2wA8 TRP 47 HE3 0.15 -0.05 -0.08 -0.04 7.59 7.57 2d2wA8 TRP 47 HZ2 -0.01 0.10 -0.15 -0.04 7.44 7.34 2d2wA8 TRP 47 HZ3 0.31 0.03 -0.15 -0.04 7.13 7.28 2d2wA8 TRP 47 HH2 0.32 0.09 0.05 -0.04 7.19 7.62 2d2wA8 GLN 48 H -0.63 0.04 -1.10 -0.55 8.47 6.24 2d2wA8 GLN 48 HA -1.57 0.08 0.34 -0.75 4.36 2.45 2d2wA8 GLN 48 HB2 -0.67 -0.03 -0.02 -0.04 2.15 1.39 2d2wA8 GLN 48 HB3 -0.46 0.01 0.07 -0.04 2.02 1.60 2d2wA8 GLN 48 HG2 -0.54 0.04 -0.01 -0.04 2.40 1.85 2d2wA8 GLN 48 HG3 -0.75 -0.01 -0.07 -0.04 2.39 1.52 2d2wA8 GLN 48 HE21 -1.58 -0.01 -0.03 -0.04 6.97 5.31 2d2wA8 GLN 48 HE22 -1.16 -0.00 -0.02 -0.04 7.69 6.47 2d2wA8 ASN 49 H -0.30 0.30 -0.04 -0.55 8.53 7.95 2d2wA8 ASN 49 HA -0.13 0.05 0.45 -0.75 4.76 4.38 2d2wA8 ASN 49 HB2 -0.11 0.06 -0.01 -0.04 2.88 2.78 2d2wA8 ASN 49 HB3 -0.10 0.00 0.12 -0.04 2.79 2.77 2d2wA8 ASN 49 HD21 -0.15 0.05 0.11 -0.04 7.03 7.00 2d2wA8 ASN 49 HD22 -0.14 0.07 0.14 -0.04 7.74 7.77 2d2wA8 SER 50 H -0.26 0.11 -0.88 -0.55 8.46 6.89 2d2wA8 SER 50 HA -0.04 0.07 0.42 -0.75 4.49 4.19 2d2wA8 SER 50 HB2 -0.23 -0.02 0.01 -0.04 3.95 3.67 2d2wA8 SER 50 HB3 -0.31 0.10 0.04 -0.04 3.93 3.72 2d2wA8 ILE 51 H -0.16 0.61 -0.03 -0.55 8.25 8.12 2d2wA8 ILE 51 HA -0.11 0.08 0.44 -0.75 4.18 3.83 2d2wA8 ILE 51 HB 0.16 0.18 0.21 -0.04 1.89 2.39 2d2wA8 ILE 51 HG12 0.47 0.01 -0.03 -0.04 1.49 1.90 2d2wA8 ILE 51 HG13 0.07 -0.05 -0.00 -0.04 1.21 1.19 2d2wA8 ILE 51 HG23 -0.31 -0.02 -0.12 -0.04 0.93 0.44 2d2wA8 ILE 51 HD13 0.22 0.06 0.04 -0.04 0.88 1.16 2d2wA8 ARG 52 H -0.03 0.29 -0.19 -0.55 8.46 7.98 2d2wA8 ARG 52 HA -0.05 0.02 0.37 -0.75 4.34 3.93 2d2wA8 ARG 52 HB2 0.10 -0.01 0.11 -0.04 1.90 2.06 2d2wA8 ARG 52 HB3 0.04 0.05 0.12 -0.04 1.80 1.97 2d2wA8 ARG 52 HG2 0.18 0.05 -0.42 -0.04 1.67 1.44 2d2wA8 ARG 52 HG3 0.27 -0.03 -0.02 -0.04 1.67 1.86 2d2wA8 ARG 52 HD2 0.09 -0.02 -0.01 -0.04 3.22 3.23 2d2wA8 ARG 52 HD3 0.04 -0.01 0.01 -0.04 3.22 3.22 2d2wA8 HIS 53 H 0.08 0.41 -0.17 -0.55 8.41 8.19 2d2wA8 HIS 53 HA 0.03 0.03 0.42 -0.75 4.63 4.35 2d2wA8 HIS 53 HB2 -0.02 0.07 0.16 -0.04 3.26 3.44 2d2wA8 HIS 53 HB3 -0.02 0.04 0.03 -0.04 3.20 3.21 2d2wA8 HIS 53 HD2 0.04 0.00 0.06 -0.04 6.97 7.02 2d2wA8 HIS 53 HE1 0.02 -0.01 0.00 -0.04 7.75 7.72 2d2wA8 ASN 54 H -0.08 0.42 -0.45 -0.55 8.53 7.88 2d2wA8 ASN 54 HA -0.13 -0.00 0.47 -0.75 4.76 4.34 2d2wA8 ASN 54 HB2 -0.18 0.11 0.27 -0.04 2.88 3.04 2d2wA8 ASN 54 HB3 -0.19 -0.05 -0.04 -0.04 2.79 2.47 2d2wA8 ASN 54 HD21 0.10 -0.07 -0.07 -0.04 7.03 6.95 2d2wA8 ASN 54 HD22 -0.02 -0.00 -0.04 -0.04 7.74 7.64 2d2wA8 LEU 55 H -0.51 0.65 0.03 -0.55 8.37 8.00 2d2wA8 LEU 55 HA -0.65 -0.05 0.36 -0.75 4.35 3.26 2d2wA8 LEU 55 HB2 -2.09 0.11 0.07 -0.04 1.64 -0.31 2d2wA8 LEU 55 HB3 -3.36 -0.03 0.04 -0.04 1.64 -1.75 2d2wA8 LEU 55 HG -0.96 0.28 0.15 -0.04 1.64 1.07 2d2wA8 LEU 55 HD13 -1.90 -0.04 -0.08 -0.04 0.93 -1.13 2d2wA8 LEU 55 HD23 -1.43 -0.02 -0.02 -0.04 0.89 -0.63 2d2wA8 SER 56 H -0.10 0.14 -0.99 -0.55 8.46 6.95 2d2wA8 SER 56 HA 0.36 0.13 0.71 -0.75 4.49 4.93 2d2wA8 SER 56 HB2 0.17 0.05 0.09 -0.04 3.95 4.22 2d2wA8 SER 56 HB3 -0.01 0.02 0.05 -0.04 3.93 3.95 2d2wA8 LEU 57 H -0.12 0.32 0.08 -0.55 8.37 8.10 2d2wA8 LEU 57 HA -0.03 0.12 0.65 -0.75 4.35 4.34 2d2wA8 LEU 57 HB2 -0.06 -0.07 0.19 -0.04 1.64 1.66 2d2wA8 LEU 57 HB3 -0.14 -0.03 0.11 -0.04 1.64 1.53 2d2wA8 LEU 57 HG -0.14 0.19 0.17 -0.04 1.64 1.81 2d2wA8 LEU 57 HD13 -0.06 -0.05 -0.04 -0.04 0.93 0.75 2d2wA8 LEU 57 HD23 -0.36 0.00 0.03 -0.04 0.89 0.53 2d2wA8 ASN 58 H -0.05 0.17 -0.67 -0.55 8.53 7.44 2d2wA8 ASN 58 HA -0.09 0.04 0.64 -0.75 4.76 4.59 2d2wA8 ASN 58 HB2 -0.07 0.18 0.05 -0.04 2.88 3.00 2d2wA8 ASN 58 HB3 -0.14 -0.27 -0.10 -0.04 2.79 2.23 2d2wA8 ASN 58 HD21 -0.12 0.24 -0.11 -0.04 7.03 7.00 2d2wA8 ASN 58 HD22 -0.08 -0.14 -0.11 -0.04 7.74 7.36 2d2wA8 ARG 59 H -0.12 0.10 0.14 -0.55 8.46 8.03 2d2wA8 ARG 59 HA 0.02 0.23 0.60 -0.75 4.34 4.43 2d2wA8 ARG 59 HB2 0.10 -0.01 0.09 -0.04 1.90 2.04 2d2wA8 ARG 59 HB3 0.06 0.06 0.07 -0.04 1.80 1.94 2d2wA8 ARG 59 HG2 0.25 -0.12 0.10 -0.04 1.67 1.86 2d2wA8 ARG 59 HG3 0.25 0.00 -0.03 -0.04 1.67 1.86 2d2wA8 ARG 59 HD2 0.12 -0.00 0.02 -0.04 3.22 3.32 2d2wA8 ARG 59 HD3 0.06 0.07 0.04 -0.04 3.22 3.35 2d2wA8 TYR 60 H -0.60 0.05 -0.25 -0.55 8.29 6.94 2d2wA8 TYR 60 HA -0.12 0.21 0.81 -0.75 4.56 4.71 2d2wA8 TYR 60 HB2 -0.37 -0.07 0.19 -0.04 3.06 2.78 2d2wA8 TYR 60 HB3 -0.17 0.06 -0.06 -0.04 2.98 2.77 2d2wA8 TYR 60 HD2 -0.60 -0.01 -0.05 -0.04 7.15 6.45 2d2wA8 TYR 60 HE2 0.04 0.08 -0.02 -0.04 6.85 6.92 2d2wA8 PHE 61 H -0.01 0.34 -0.31 -0.55 8.34 7.81 2d2wA8 PHE 61 HA 0.06 0.13 0.97 -0.75 4.62 5.03 2d2wA8 PHE 61 HB2 -0.29 -0.04 0.08 -0.04 3.15 2.87 2d2wA8 PHE 61 HB3 -0.34 0.04 0.12 -0.04 3.06 2.84 2d2wA8 PHE 61 HD2 -0.38 -0.00 -0.14 -0.04 7.28 6.72 2d2wA8 PHE 61 HE2 -0.11 0.03 -0.09 -0.04 7.38 7.16 2d2wA8 PHE 61 HZ 0.09 -0.14 -0.06 -0.04 7.32 7.17 2d2wA8 ILE 62 H 0.28 0.21 0.13 -0.55 8.25 8.32 2d2wA8 ILE 62 HA 0.34 0.20 0.98 -0.75 4.18 4.94 2d2wA8 ILE 62 HB 0.09 0.03 0.06 -0.04 1.89 2.02 2d2wA8 ILE 62 HG12 0.12 -0.07 -0.29 -0.04 1.49 1.21 2d2wA8 ILE 62 HG13 0.11 0.11 -0.37 -0.04 1.21 1.02 2d2wA8 ILE 62 HG23 0.10 -0.01 -0.21 -0.04 0.93 0.77 2d2wA8 ILE 62 HD13 0.05 -0.02 -0.10 -0.04 0.88 0.77 2d2wA8 LYS 63 H -0.09 0.10 0.13 -0.55 8.42 8.01 2d2wA8 LYS 63 HA -0.01 0.19 0.96 -0.75 4.32 4.70 2d2wA8 LYS 63 HB2 -0.60 -0.06 -0.10 -0.04 1.87 1.07 2d2wA8 LYS 63 HB3 -1.77 -0.02 -0.09 -0.04 1.79 -0.13 2d2wA8 LYS 63 HG2 -0.29 -0.01 -0.13 -0.04 1.46 0.99 2d2wA8 LYS 63 HG3 -0.41 -0.05 -0.16 -0.04 1.46 0.80 2d2wA8 LYS 63 HD2 -1.44 0.00 -0.08 -0.04 1.69 0.13 2d2wA8 LYS 63 HD3 -0.47 0.05 0.02 -0.04 1.68 1.24 2d2wA8 LYS 63 HE2 -0.21 -0.03 -0.05 -0.04 2.99 2.67 2d2wA8 LYS 63 HE3 -0.32 -0.02 -0.06 -0.04 2.99 2.56 2d2wA8 VAL 64 H -0.14 0.18 0.02 -0.55 8.24 7.75 2d2wA8 VAL 64 HA -0.05 0.19 0.76 -0.75 4.13 4.27 2d2wA8 VAL 64 HB -0.01 0.09 -0.13 -0.04 2.12 2.03 2d2wA8 VAL 64 HG13 0.04 -0.01 0.07 -0.04 0.97 1.04 2d2wA8 VAL 64 HG23 -0.02 0.02 -0.06 -0.04 0.95 0.85 2d2wA8 PRO 65 HA -0.07 0.08 0.37 -0.51 4.44 4.31 2d2wA8 PRO 65 HB2 -0.05 -0.00 -0.05 -0.04 2.28 2.14 2d2wA8 PRO 65 HB3 -0.09 0.09 0.02 -0.04 2.02 1.99 2d2wA8 PRO 65 HG2 -0.05 0.03 -0.03 -0.04 2.03 1.94 2d2wA8 PRO 65 HG3 -0.08 0.07 -0.03 -0.04 2.03 1.94 2d2wA8 PRO 65 HD2 -0.05 0.15 0.10 -0.04 3.68 3.84 2d2wA8 PRO 65 HD3 -0.12 0.11 -0.23 -0.04 3.65 3.37 2d2wA8 ARG 66 H -0.03 0.09 0.18 -0.55 8.46 8.14 2d2wA8 ARG 66 HA -0.02 0.09 0.70 -0.75 4.34 4.35 2d2wA8 ARG 66 HB2 -0.01 0.12 -0.20 -0.04 1.90 1.77 2d2wA8 ARG 66 HB3 -0.01 0.06 0.18 -0.04 1.80 1.99 2d2wA8 ARG 66 HG2 -0.01 0.00 0.02 -0.04 1.67 1.64 2d2wA8 ARG 66 HG3 -0.01 -0.20 0.00 -0.04 1.67 1.42 2d2wA8 ARG 66 HD2 -0.01 0.19 0.09 -0.04 3.22 3.45 2d2wA8 ARG 66 HD3 -0.01 0.02 0.01 -0.04 3.22 3.20 2d2wA8 SER 67 H -0.01 0.12 0.12 -0.55 8.46 8.14 2d2wA8 SER 67 HA -0.01 0.39 0.66 -0.75 4.49 4.77 2d2wA8 SER 67 HB2 -0.02 -0.05 -0.08 -0.04 3.95 3.76 2d2wA8 SER 67 HB3 -0.01 0.04 0.13 -0.04 3.93 4.04 2d2wA8 GLN 68 H -0.01 -0.01 0.12 -0.55 8.47 8.02 2d2wA8 GLN 68 HA -0.01 0.24 0.75 -0.75 4.36 4.59 2d2wA8 GLN 68 HB2 -0.01 -0.04 0.06 -0.04 2.15 2.12 2d2wA8 GLN 68 HB3 -0.01 0.00 0.02 -0.04 2.02 1.99 2d2wA8 GLN 68 HG2 -0.01 -0.01 0.04 -0.04 2.40 2.39 2d2wA8 GLN 68 HG3 -0.01 0.02 0.14 -0.04 2.39 2.51 2d2wA8 GLN 68 HE21 -0.01 0.02 -0.00 -0.04 6.97 6.94 2d2wA8 GLN 68 HE22 -0.01 -0.02 0.00 -0.04 7.69 7.62 2d2wA8 GLU 69 H -0.01 -0.03 -0.24 -0.55 8.60 7.78 2d2wA8 GLU 69 HA -0.00 0.23 0.82 -0.75 4.29 4.59 2d2wA8 GLU 69 HB2 -0.00 -0.08 -0.07 -0.04 2.09 1.89 2d2wA8 GLU 69 HB3 -0.00 -0.02 0.05 -0.04 1.99 1.97 2d2wA8 GLU 69 HG2 -0.00 -0.02 -0.02 -0.04 2.34 2.26 2d2wA8 GLU 69 HG3 -0.00 0.07 0.09 -0.04 2.34 2.45 2d2wA8 GLU 70 H -0.00 0.02 0.07 -0.55 8.60 8.13 2d2wA8 GLU 70 HA -0.00 0.22 0.71 -0.75 4.29 4.47 2d2wA8 GLU 70 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 2d2wA8 GLU 70 HB3 -0.00 -0.11 0.05 -0.04 1.99 1.89 2d2wA8 GLU 70 HG2 -0.00 -0.00 -0.10 -0.04 2.34 2.20 2d2wA8 GLU 70 HG3 0.00 0.01 0.01 -0.04 2.34 2.32 2d2wA8 PRO 71 HA -0.01 0.14 0.40 -0.51 4.44 4.46 2d2wA8 PRO 71 HB2 -0.01 0.01 0.05 -0.04 2.28 2.30 2d2wA8 PRO 71 HB3 -0.01 0.05 0.09 -0.04 2.02 2.11 2d2wA8 PRO 71 HG2 -0.00 0.02 0.02 -0.04 2.03 2.03 2d2wA8 PRO 71 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2d2wA8 PRO 71 HD2 -0.00 0.06 0.21 -0.04 3.68 3.90 2d2wA8 PRO 71 HD3 -0.00 0.24 0.24 -0.04 3.65 4.08 2d2wA8 GLY 72 H -0.01 -0.00 -0.47 -0.55 8.43 7.40 2d2wA8 GLY 72 HA2 -0.01 0.09 0.62 -0.51 4.01 4.20 2d2wA8 GLY 72 HA3 -0.01 -0.03 0.26 -0.51 4.01 3.73 2d2wA8 LYS 73 H -0.02 0.18 0.19 -0.55 8.42 8.21 2d2wA8 LYS 73 HA -0.02 0.15 0.49 -0.75 4.32 4.19 2d2wA8 LYS 73 HB2 -0.02 -0.01 0.21 -0.04 1.87 2.00 2d2wA8 LYS 73 HB3 -0.04 0.07 0.06 -0.04 1.79 1.84 2d2wA8 LYS 73 HG2 -0.03 -0.10 0.03 -0.04 1.46 1.32 2d2wA8 LYS 73 HG3 -0.02 0.03 0.04 -0.04 1.46 1.47 2d2wA8 LYS 73 HD2 -0.04 0.02 0.02 -0.04 1.69 1.65 2d2wA8 LYS 73 HD3 -0.03 -0.03 -0.00 -0.04 1.68 1.57 2d2wA8 LYS 73 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2d2wA8 LYS 73 HE3 -0.02 0.03 0.05 -0.04 2.99 3.01 2d2wA8 GLY 74 H -0.03 -0.06 0.36 -0.55 8.43 8.16 2d2wA8 GLY 74 HA2 -0.01 0.09 0.44 -0.51 4.01 4.01 2d2wA8 GLY 74 HA3 -0.01 0.06 0.42 -0.51 4.01 3.97 2d2wA8 SER 75 H -0.01 0.10 0.10 -0.55 8.46 8.09 2d2wA8 SER 75 HA -0.20 0.11 0.37 -0.75 4.49 4.01 2d2wA8 SER 75 HB2 -0.12 -0.13 0.18 -0.04 3.95 3.83 2d2wA8 SER 75 HB3 -0.14 0.03 0.12 -0.04 3.93 3.90 2d2wA8 PHE 76 H 0.03 0.22 0.07 -0.55 8.34 8.11 2d2wA8 PHE 76 HA -0.02 0.03 0.73 -0.75 4.62 4.61 2d2wA8 PHE 76 HB2 -0.03 -0.04 0.13 -0.04 3.15 3.16 2d2wA8 PHE 76 HB3 -0.02 0.06 0.02 -0.04 3.06 3.08 2d2wA8 PHE 76 HD2 0.04 0.15 -0.16 -0.04 7.28 7.26 2d2wA8 PHE 76 HE2 0.05 0.07 -0.50 -0.04 7.38 6.96 2d2wA8 PHE 76 HZ 0.04 0.01 -0.03 -0.04 7.32 7.30 2d2wA8 TRP 77 H 0.16 0.27 0.31 -0.55 7.97 8.17 2d2wA8 TRP 77 HA 0.10 0.04 0.54 -0.75 4.62 4.54 2d2wA8 TRP 77 HB2 -0.04 0.07 0.06 -0.04 3.23 3.29 2d2wA8 TRP 77 HB3 0.03 -0.03 -0.09 -0.04 3.23 3.11 2d2wA8 TRP 77 HD1 -0.10 -0.10 -0.08 -0.04 7.22 6.90 2d2wA8 TRP 77 HE1 -0.04 -0.03 -0.01 -0.04 10.20 10.08 2d2wA8 TRP 77 HE3 0.10 0.01 -0.24 -0.04 7.59 7.43 2d2wA8 TRP 77 HZ2 -0.01 0.03 -0.14 -0.04 7.44 7.28 2d2wA8 TRP 77 HZ3 0.08 0.30 -0.39 -0.04 7.13 7.08 2d2wA8 TRP 77 HH2 0.01 0.17 -0.38 -0.04 7.19 6.95 2d2wA8 ARG 78 H 0.71 0.40 0.20 -0.55 8.46 9.22 2d2wA8 ARG 78 HA 0.30 0.03 0.81 -0.75 4.34 4.72 2d2wA8 ARG 78 HB2 0.17 0.09 -0.03 -0.04 1.90 2.09 2d2wA8 ARG 78 HB3 0.13 0.09 0.17 -0.04 1.80 2.16 2d2wA8 ARG 78 HG2 0.25 0.14 -0.51 -0.04 1.67 1.51 2d2wA8 ARG 78 HG3 0.18 0.02 -0.48 -0.04 1.67 1.35 2d2wA8 ARG 78 HD2 0.02 0.03 -0.13 -0.04 3.22 3.10 2d2wA8 ARG 78 HD3 -0.09 -0.09 -0.16 -0.04 3.22 2.83 2d2wA8 ILE 79 H 0.16 0.41 0.25 -0.55 8.25 8.52 2d2wA8 ILE 79 HA 0.04 0.07 1.01 -0.75 4.18 4.55 2d2wA8 ILE 79 HB -0.35 0.12 0.22 -0.04 1.89 1.84 2d2wA8 ILE 79 HG12 0.04 0.03 0.05 -0.04 1.49 1.56 2d2wA8 ILE 79 HG13 -0.05 0.23 -0.17 -0.04 1.21 1.19 2d2wA8 ILE 79 HG23 0.32 -0.01 -0.12 -0.04 0.93 1.08 2d2wA8 ILE 79 HD13 -0.00 -0.03 0.04 -0.04 0.88 0.85 2d2wA8 ASP 80 H -0.07 0.20 -0.04 -0.55 8.40 7.93 2d2wA8 ASP 80 HA 0.02 0.14 0.37 -0.75 4.63 4.41 2d2wA8 ASP 80 HB2 -0.01 -0.06 0.09 -0.04 2.71 2.69 2d2wA8 ASP 80 HB3 -0.00 -0.08 0.03 -0.04 2.70 2.61 2d2wA8 PRO 81 HA -0.00 0.23 0.54 -0.51 4.44 4.70 2d2wA8 PRO 81 HB2 -0.00 0.04 0.02 -0.04 2.28 2.30 2d2wA8 PRO 81 HB3 0.00 0.11 0.11 -0.04 2.02 2.20 2d2wA8 PRO 81 HG2 0.00 -0.01 0.14 -0.04 2.03 2.12 2d2wA8 PRO 81 HG3 0.01 0.11 0.10 -0.04 2.03 2.20 2d2wA8 PRO 81 HD2 0.00 0.05 0.23 -0.04 3.68 3.93 2d2wA8 PRO 81 HD3 0.02 0.25 0.23 -0.04 3.65 4.10 2d2wA8 ALA 82 H -0.01 0.20 0.06 -0.55 8.40 8.10 2d2wA8 ALA 82 HA -0.02 0.20 0.65 -0.75 4.34 4.41 2d2wA8 ALA 82 HB3 -0.01 0.02 0.12 -0.04 1.41 1.50 2d2wA8 SER 83 H -0.04 0.13 -0.86 -0.55 8.46 7.14 2d2wA8 SER 83 HA -0.08 0.24 0.90 -0.75 4.49 4.79 2d2wA8 SER 83 HB2 -0.06 0.06 -0.04 -0.04 3.95 3.87 2d2wA8 SER 83 HB3 -0.09 0.01 0.09 -0.04 3.93 3.89 2d2wA8 GLU 84 H -0.06 0.24 -0.18 -0.55 8.60 8.05 2d2wA8 GLU 84 HA -0.13 0.01 0.42 -0.75 4.29 3.84 2d2wA8 GLU 84 HB2 -0.04 0.13 0.17 -0.04 2.09 2.31 2d2wA8 GLU 84 HB3 -0.04 0.10 0.14 -0.04 1.99 2.16 2d2wA8 GLU 84 HG2 -0.03 -0.03 -0.29 -0.04 2.34 1.95 2d2wA8 GLU 84 HG3 -0.05 -0.09 0.10 -0.04 2.34 2.26 2d2wA8 ALA 85 H -0.07 0.09 -0.56 -0.55 8.40 7.32 2d2wA8 ALA 85 HA -0.06 0.17 0.52 -0.75 4.34 4.22 2d2wA8 ALA 85 HB3 -0.04 0.03 -0.03 -0.04 1.41 1.33 2d2wA8 LYS 86 H -0.14 0.22 -0.29 -0.55 8.42 7.66 2d2wA8 LYS 86 HA -0.13 0.17 0.69 -0.75 4.32 4.30 2d2wA8 LYS 86 HB2 -0.17 -0.01 0.02 -0.04 1.87 1.67 2d2wA8 LYS 86 HB3 -0.11 0.02 0.05 -0.04 1.79 1.71 2d2wA8 LYS 86 HG2 -0.14 -0.12 0.21 -0.04 1.46 1.38 2d2wA8 LYS 86 HG3 -0.30 0.05 0.15 -0.04 1.46 1.32 2d2wA8 LYS 86 HD2 -0.10 0.01 0.02 -0.04 1.69 1.57 2d2wA8 LYS 86 HD3 -0.09 0.01 0.07 -0.04 1.68 1.64 2d2wA8 LYS 86 HE2 -0.11 -0.02 -0.03 -0.04 2.99 2.79 2d2wA8 LYS 86 HE3 -0.35 -0.01 -0.09 -0.04 2.99 2.49 2d2wA8 LEU 87 H -0.31 0.54 0.04 -0.55 8.37 8.09 2d2wA8 LEU 87 HA -0.60 0.07 0.53 -0.75 4.35 3.60 2d2wA8 LEU 87 HB2 -0.35 -0.02 -0.02 -0.04 1.64 1.21 2d2wA8 LEU 87 HB3 -1.58 -0.02 0.07 -0.04 1.64 0.07 2d2wA8 LEU 87 HG -0.27 -0.04 0.25 -0.04 1.64 1.54 2d2wA8 LEU 87 HD13 -0.13 0.02 0.05 -0.04 0.93 0.83 2d2wA8 LEU 87 HD23 -0.24 -0.01 -0.27 -0.04 0.89 0.33 2d2wA8 VAL 88 H -0.23 0.38 -0.12 -0.55 8.24 7.72 2d2wA8 VAL 88 HA -0.40 -0.02 0.29 -0.75 4.13 3.25 2d2wA8 VAL 88 HB -0.34 -0.01 -0.03 -0.04 2.12 1.70 2d2wA8 VAL 88 HG13 -0.13 -0.04 0.06 -0.04 0.97 0.82 2d2wA8 VAL 88 HG23 -0.11 -0.09 -0.11 -0.04 0.95 0.60 2d2wA8 GLU 89 H -0.20 0.14 -0.98 -0.55 8.60 7.02 2d2wA8 GLU 89 HA -0.08 0.05 0.31 -0.75 4.29 3.82 2d2wA8 GLU 89 HB2 -0.13 0.15 0.07 -0.04 2.09 2.15 2d2wA8 GLU 89 HB3 -0.07 -0.05 0.00 -0.04 1.99 1.84 2d2wA8 GLU 89 HG2 -0.06 -0.03 0.03 -0.04 2.34 2.25 2d2wA8 GLU 89 HG3 -0.11 0.10 0.16 -0.04 2.34 2.46 2d2wA8 GLN 90 H -0.19 0.41 -0.19 -0.55 8.47 7.95 2d2wA8 GLN 90 HA -0.10 0.10 0.52 -0.75 4.36 4.13 2d2wA8 GLN 90 HB2 -0.10 0.06 0.07 -0.04 2.15 2.14 2d2wA8 GLN 90 HB3 -0.06 -0.09 0.06 -0.04 2.02 1.89 2d2wA8 GLN 90 HG2 -0.05 -0.02 -0.00 -0.04 2.40 2.29 2d2wA8 GLN 90 HG3 -0.09 0.00 -0.08 -0.04 2.39 2.18 2d2wA8 GLN 90 HE21 0.02 -0.10 -0.04 -0.04 6.97 6.81 2d2wA8 GLN 90 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 2d2wA8 ALA 91 H -0.34 0.25 -0.52 -0.55 8.40 7.24 2d2wA8 ALA 91 HA -0.31 -0.04 0.34 -0.75 4.34 3.57 2d2wA8 ALA 91 HB3 -0.63 0.03 0.08 -0.04 1.41 0.85 2d2wA8 PHE 92 H -0.62 0.41 -0.17 -0.55 8.34 7.41 2d2wA8 PHE 92 HA -0.24 0.11 0.57 -0.75 4.62 4.31 2d2wA8 PHE 92 HB2 -0.08 0.03 0.05 -0.04 3.15 3.11 2d2wA8 PHE 92 HB3 -0.08 -0.03 0.16 -0.04 3.06 3.06 2d2wA8 PHE 92 HD2 -0.10 0.03 -0.07 -0.04 7.28 7.09 2d2wA8 PHE 92 HE2 -0.06 -0.00 -0.06 -0.04 7.38 7.21 2d2wA8 PHE 92 HZ -0.04 0.02 -0.05 -0.04 7.32 7.21 2d2wA8 ARG 93 H -0.18 0.24 -1.04 -0.55 8.46 6.93 2d2wA8 ARG 93 HA 0.01 0.15 0.82 -0.75 4.34 4.56 2d2wA8 ARG 93 HB2 -0.06 0.03 0.09 -0.04 1.90 1.92 2d2wA8 ARG 93 HB3 -0.03 0.04 0.12 -0.04 1.80 1.89 2d2wA8 ARG 93 HG2 -0.01 -0.08 0.07 -0.04 1.67 1.62 2d2wA8 ARG 93 HG3 0.00 0.05 0.08 -0.04 1.67 1.77 2d2wA8 ARG 93 HD2 -0.01 0.18 -0.04 -0.04 3.22 3.31 2d2wA8 ARG 93 HD3 -0.03 -0.08 -0.04 -0.04 3.22 3.03 2d2wA8 LYS 94 H 0.02 0.06 0.10 -0.55 8.42 8.05 2d2wA8 LYS 94 HA 0.17 0.27 0.80 -0.75 4.32 4.81 2d2wA8 LYS 94 HB2 0.04 -0.03 -0.01 -0.04 1.87 1.83 2d2wA8 LYS 94 HB3 0.03 -0.04 0.03 -0.04 1.79 1.77 2d2wA8 LYS 94 HG2 0.06 0.04 0.00 -0.04 1.46 1.52 2d2wA8 LYS 94 HG3 0.20 0.14 -0.10 -0.04 1.46 1.66 2d2wA8 LYS 94 HD2 0.09 0.04 -0.13 -0.04 1.69 1.66 2d2wA8 LYS 94 HD3 0.04 -0.05 -0.05 -0.04 1.68 1.58 2d2wA8 LYS 94 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 2d2wA8 LYS 94 HE3 0.03 0.00 -0.00 -0.04 2.99 2.98 2d2wA8 ARG 95 H 0.00 0.23 0.05 -0.55 8.46 8.19 2d2wA8 ARG 95 HA -0.03 0.00 0.64 -0.75 4.34 4.19 2d2wA8 ARG 95 HB2 -0.08 0.19 0.14 -0.04 1.90 2.11 2d2wA8 ARG 95 HB3 -0.05 -0.01 0.24 -0.04 1.80 1.93 2d2wA8 ARG 95 HG2 -0.07 0.05 -0.02 -0.04 1.67 1.60 2d2wA8 ARG 95 HG3 -0.12 -0.10 0.01 -0.04 1.67 1.42 2d2wA8 ARG 95 HD2 -0.14 -0.07 -0.02 -0.04 3.22 2.96 2d2wA8 ARG 95 HD3 -0.10 0.04 0.02 -0.04 3.22 3.14 2d2wA8 ARG 96 H -0.02 0.28 0.21 -0.55 8.46 8.38 2d2wA8 ARG 96 HA -0.01 0.19 0.85 -0.75 4.34 4.62 2d2wA8 ARG 96 HB2 -0.01 -0.01 -0.09 -0.04 1.90 1.76 2d2wA8 ARG 96 HB3 -0.01 0.12 0.11 -0.04 1.80 1.98 2d2wA8 ARG 96 HG2 -0.01 -0.05 0.07 -0.04 1.67 1.65 2d2wA8 ARG 96 HG3 -0.01 0.09 0.03 -0.04 1.67 1.74 2d2wA8 ARG 96 HD2 -0.00 0.02 -0.06 -0.04 3.22 3.13 2d2wA8 ARG 96 HD3 -0.00 -0.03 -0.08 -0.04 3.22 3.07 2d2wA8 GLN 97 H -0.01 0.11 0.12 -0.55 8.47 8.15 2d2wA8 GLN 97 HA -0.01 0.17 0.82 -0.75 4.36 4.60 2d2wA8 GLN 97 HB2 -0.01 -0.01 0.07 -0.04 2.15 2.17 2d2wA8 GLN 97 HB3 -0.00 0.06 0.09 -0.04 2.02 2.13 2d2wA8 GLN 97 HG2 -0.00 -0.01 0.05 -0.04 2.40 2.40 2d2wA8 GLN 97 HG3 -0.01 0.01 -0.15 -0.04 2.39 2.19 2d2wA8 GLN 97 HE21 -0.00 -0.00 0.02 -0.04 6.97 6.95 2d2wA8 GLN 97 HE22 -0.00 0.00 0.00 -0.04 7.69 7.65 2d2wA8 ARG 98 H -0.00 0.11 0.15 -0.55 8.46 8.17 2d2wA8 ARG 98 HA -0.01 0.10 0.61 -0.75 4.34 4.29 2d2wA8 ARG 98 HB2 -0.00 -0.01 0.18 -0.04 1.90 2.03 2d2wA8 ARG 98 HB3 -0.00 0.00 0.02 -0.04 1.80 1.78 2d2wA8 ARG 98 HG2 -0.01 0.03 0.02 -0.04 1.67 1.67 2d2wA8 ARG 98 HG3 0.00 -0.01 0.01 -0.04 1.67 1.63 2d2wA8 ARG 98 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 2d2wA8 ARG 98 HD3 0.01 -0.00 0.01 -0.04 3.22 3.20 2d2wA8 GLY 99 H -0.01 0.17 0.06 -0.55 8.43 8.10 2d2wA8 GLY 99 HA2 -0.01 0.16 0.69 -0.51 4.01 4.35 2d2wA8 GLY 99 HA3 -0.01 0.04 0.32 -0.51 4.01 3.85 2d2wA8 VAL 100 H -0.01 0.21 -0.07 -0.55 8.24 7.83 2d2wA8 VAL 100 HA -0.01 0.13 0.70 -0.75 4.13 4.20 2d2wA8 VAL 100 HB -0.01 0.01 0.00 -0.04 2.12 2.07 2d2wA8 VAL 100 HG13 -0.01 0.01 -0.18 -0.04 0.97 0.75 2d2wA8 VAL 100 HG23 -0.02 -0.00 0.04 -0.04 0.95 0.93 2d2wA8 SER 101 H -0.01 0.21 0.02 -0.55 8.46 8.13 2d2wA8 SER 101 HA -0.01 0.24 0.69 -0.75 4.49 4.67 2d2wA8 SER 101 HB2 -0.00 -0.03 -0.13 -0.04 3.95 3.75 2d2wA8 SER 101 HB3 -0.00 0.02 0.04 -0.04 3.93 3.95