============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 32 1.000 2.374 -1.040 -1.636 -99.200 -91.000 HIS 48 0.900 -1.973 12.432 1.159 -99.200 -91.000 TYR 58 0.840 2.247 2.960 -13.941 -99.200 -91.000 HIS 67 0.900 -6.499 -2.877 -9.460 -99.200 -91.000 PHE 71 1.000 4.085 3.878 -2.869 -99.200 -91.000 HIS 74 0.900 10.139 12.003 -6.020 -99.200 -91.000 HIS 79 0.900 7.027 9.018 2.311 -99.200 -91.000 PHE 85 1.000 -12.740 -2.768 -3.672 -99.200 -91.000 HIS 89 0.900 -10.217 6.547 3.704 -99.200 -91.000 PHE 95 1.000 -2.709 -0.844 4.346 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d7pA17 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 2d7pA17 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 2d7pA17 SER 2 H 0.00 0.19 0.07 -0.55 8.46 8.18 2d7pA17 SER 2 HA 0.00 0.13 0.89 -0.75 4.49 4.76 2d7pA17 SER 2 HB2 0.00 -0.03 0.00 -0.04 3.95 3.89 2d7pA17 SER 2 HB3 0.00 -0.02 0.10 -0.04 3.93 3.98 2d7pA17 SER 3 H 0.00 0.16 0.10 -0.55 8.46 8.17 2d7pA17 SER 3 HA 0.00 0.18 0.80 -0.75 4.49 4.71 2d7pA17 SER 3 HB2 0.00 0.05 -0.04 -0.04 3.95 3.92 2d7pA17 SER 3 HB3 0.00 0.00 -0.00 -0.04 3.93 3.89 2d7pA17 GLY 4 H 0.00 0.09 0.11 -0.55 8.43 8.09 2d7pA17 GLY 4 HA2 0.00 0.01 0.32 -0.51 4.01 3.84 2d7pA17 GLY 4 HA3 0.00 0.00 0.36 -0.51 4.01 3.87 2d7pA17 SER 5 H 0.00 0.13 0.17 -0.55 8.46 8.21 2d7pA17 SER 5 HA 0.00 0.14 0.90 -0.75 4.49 4.78 2d7pA17 SER 5 HB2 0.00 0.02 0.13 -0.04 3.95 4.06 2d7pA17 SER 5 HB3 0.00 -0.08 -0.02 -0.04 3.93 3.79 2d7pA17 SER 6 H 0.01 0.15 0.08 -0.55 8.46 8.15 2d7pA17 SER 6 HA 0.01 0.12 0.42 -0.75 4.49 4.28 2d7pA17 SER 6 HB2 0.01 0.04 0.02 -0.04 3.95 3.97 2d7pA17 SER 6 HB3 0.01 0.03 0.07 -0.04 3.93 4.00 2d7pA17 GLY 7 H 0.01 -0.01 -0.17 -0.55 8.43 7.71 2d7pA17 GLY 7 HA2 0.01 -0.00 0.24 -0.51 4.01 3.75 2d7pA17 GLY 7 HA3 0.01 0.21 0.67 -0.51 4.01 4.40 2d7pA17 SER 8 H 0.01 0.17 0.05 -0.55 8.46 8.15 2d7pA17 SER 8 HA 0.02 0.17 0.77 -0.75 4.49 4.69 2d7pA17 SER 8 HB2 0.01 -0.02 0.07 -0.04 3.95 3.97 2d7pA17 SER 8 HB3 0.01 0.02 0.22 -0.04 3.93 4.14 2d7pA17 ASP 9 H 0.03 0.36 0.06 -0.55 8.40 8.31 2d7pA17 ASP 9 HA 0.05 0.14 0.97 -0.75 4.63 5.04 2d7pA17 ASP 9 HB2 0.03 0.04 -0.14 -0.04 2.71 2.60 2d7pA17 ASP 9 HB3 0.04 0.04 0.11 -0.04 2.70 2.85 2d7pA17 ASP 10 H 0.10 0.21 0.11 -0.55 8.40 8.27 2d7pA17 ASP 10 HA 0.07 0.28 0.86 -0.75 4.63 5.09 2d7pA17 ASP 10 HB2 0.23 0.01 0.00 -0.04 2.71 2.91 2d7pA17 ASP 10 HB3 0.14 0.01 0.05 -0.04 2.70 2.86 2d7pA17 ALA 11 H 0.16 0.07 0.06 -0.55 8.40 8.14 2d7pA17 ALA 11 HA 0.08 0.07 0.32 -0.75 4.34 4.05 2d7pA17 ALA 11 HB3 0.16 0.03 -0.01 -0.04 1.41 1.55 2d7pA17 ARG 12 H 0.06 0.02 -0.65 -0.55 8.46 7.33 2d7pA17 ARG 12 HA 0.04 0.11 0.36 -0.75 4.34 4.10 2d7pA17 ARG 12 HB2 0.03 0.03 0.06 -0.04 1.90 1.97 2d7pA17 ARG 12 HB3 0.04 -0.05 0.01 -0.04 1.80 1.75 2d7pA17 ARG 12 HG2 0.04 0.00 -0.13 -0.04 1.67 1.54 2d7pA17 ARG 12 HG3 0.03 0.07 -0.32 -0.04 1.67 1.41 2d7pA17 ARG 12 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.20 2d7pA17 ARG 12 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.15 2d7pA17 ARG 13 H 0.02 0.48 -0.52 -0.55 8.46 7.89 2d7pA17 ARG 13 HA 0.00 0.05 0.53 -0.75 4.34 4.17 2d7pA17 ARG 13 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 2d7pA17 ARG 13 HB3 -0.00 0.05 0.22 -0.04 1.80 2.02 2d7pA17 ARG 13 HG2 0.02 -0.02 0.03 -0.04 1.67 1.65 2d7pA17 ARG 13 HG3 0.03 -0.09 0.05 -0.04 1.67 1.61 2d7pA17 ARG 13 HD2 0.05 -0.12 0.05 -0.04 3.22 3.16 2d7pA17 ARG 13 HD3 0.02 0.07 -0.00 -0.04 3.22 3.27 2d7pA17 LEU 14 H -0.03 0.46 -0.40 -0.55 8.37 7.86 2d7pA17 LEU 14 HA -0.08 0.31 0.74 -0.75 4.35 4.57 2d7pA17 LEU 14 HB2 -0.02 0.05 0.13 -0.04 1.64 1.75 2d7pA17 LEU 14 HB3 -0.09 -0.09 -0.09 -0.04 1.64 1.33 2d7pA17 LEU 14 HG -0.20 0.01 0.09 -0.04 1.64 1.50 2d7pA17 LEU 14 HD13 -0.31 -0.05 -0.06 -0.04 0.93 0.47 2d7pA17 LEU 14 HD23 -0.72 -0.01 -0.18 -0.04 0.89 -0.06 2d7pA17 THR 15 H -0.01 0.48 0.29 -0.55 8.28 8.49 2d7pA17 THR 15 HA 0.03 0.23 0.84 -0.75 4.39 4.73 2d7pA17 THR 15 HB -0.02 -0.08 0.03 -0.04 4.32 4.20 2d7pA17 THR 15 HG23 0.01 0.06 -0.24 -0.04 1.22 1.01 2d7pA17 VAL 16 H -0.10 0.27 0.08 -0.55 8.24 7.94 2d7pA17 VAL 16 HA -0.05 0.21 0.98 -0.75 4.13 4.52 2d7pA17 VAL 16 HB -0.50 0.05 0.06 -0.04 2.12 1.68 2d7pA17 VAL 16 HG13 -0.24 -0.02 -0.21 -0.04 0.97 0.46 2d7pA17 VAL 16 HG23 -0.05 0.04 -0.31 -0.04 0.95 0.59 2d7pA17 THR 17 H -0.04 0.14 0.18 -0.55 8.28 8.01 2d7pA17 THR 17 HA -0.08 0.25 0.84 -0.75 4.39 4.64 2d7pA17 THR 17 HB -0.02 -0.11 0.19 -0.04 4.32 4.34 2d7pA17 THR 17 HG23 -0.03 0.03 -0.03 -0.04 1.22 1.14 2d7pA17 SER 18 H -0.01 0.02 0.21 -0.55 8.46 8.14 2d7pA17 SER 18 HA -0.00 0.08 0.37 -0.75 4.49 4.19 2d7pA17 SER 18 HB2 0.03 0.01 0.23 -0.04 3.95 4.17 2d7pA17 SER 18 HB3 0.11 -0.35 0.25 -0.04 3.93 3.89 2d7pA17 LEU 19 H -0.03 -0.16 -0.49 -0.55 8.37 7.14 2d7pA17 LEU 19 HA -0.05 -0.02 0.17 -0.75 4.35 3.69 2d7pA17 LEU 19 HB2 -1.05 -0.09 -0.10 -0.04 1.64 0.36 2d7pA17 LEU 19 HB3 -0.42 0.11 -0.21 -0.04 1.64 1.09 2d7pA17 LEU 19 HG -0.32 -0.00 -0.46 -0.04 1.64 0.81 2d7pA17 LEU 19 HD13 -0.80 0.01 -0.17 -0.04 0.93 -0.08 2d7pA17 LEU 19 HD23 -0.59 0.01 -0.17 -0.04 0.89 0.10 2d7pA17 GLN 20 H -0.08 0.08 -0.02 -0.55 8.47 7.90 2d7pA17 GLN 20 HA -0.06 0.25 0.93 -0.75 4.36 4.73 2d7pA17 GLN 20 HB2 -0.01 0.07 -0.02 -0.04 2.15 2.14 2d7pA17 GLN 20 HB3 -0.01 -0.10 0.05 -0.04 2.02 1.92 2d7pA17 GLN 20 HG2 -0.02 0.08 -0.24 -0.04 2.40 2.18 2d7pA17 GLN 20 HG3 -0.02 0.07 0.00 -0.04 2.39 2.40 2d7pA17 GLN 20 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.93 2d7pA17 GLN 20 HE22 -0.01 -0.02 -0.04 -0.04 7.69 7.59 2d7pA17 GLU 21 H -0.09 0.29 -0.06 -0.55 8.60 8.19 2d7pA17 GLU 21 HA -0.06 0.05 0.32 -0.75 4.29 3.85 2d7pA17 GLU 21 HB2 -0.04 -0.04 0.15 -0.04 2.09 2.13 2d7pA17 GLU 21 HB3 -0.02 0.03 0.04 -0.04 1.99 2.00 2d7pA17 GLU 21 HG2 -0.08 0.00 0.03 -0.04 2.34 2.25 2d7pA17 GLU 21 HG3 -0.09 0.05 0.06 -0.04 2.34 2.32 2d7pA17 THR 22 H -0.02 0.15 -0.17 -0.55 8.28 7.69 2d7pA17 THR 22 HA 0.00 0.13 1.01 -0.75 4.39 4.77 2d7pA17 THR 22 HB 0.00 0.01 -0.01 -0.04 4.32 4.28 2d7pA17 THR 22 HG23 0.01 0.03 -0.17 -0.04 1.22 1.05 2d7pA17 GLY 23 H 0.00 0.21 0.14 -0.55 8.43 8.24 2d7pA17 GLY 23 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 2d7pA17 GLY 23 HA3 -0.00 0.20 0.74 -0.51 4.01 4.43 2d7pA17 LEU 24 H 0.00 0.17 0.10 -0.55 8.37 8.10 2d7pA17 LEU 24 HA 0.00 0.08 0.50 -0.75 4.35 4.18 2d7pA17 LEU 24 HB2 0.02 0.23 0.16 -0.04 1.64 2.00 2d7pA17 LEU 24 HB3 0.02 0.04 0.10 -0.04 1.64 1.76 2d7pA17 LEU 24 HG 0.01 0.13 0.04 -0.04 1.64 1.78 2d7pA17 LEU 24 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 2d7pA17 LEU 24 HD23 0.02 -0.02 -0.03 -0.04 0.89 0.82 2d7pA17 LYS 25 H 0.00 0.19 0.20 -0.55 8.42 8.27 2d7pA17 LYS 25 HA 0.01 -0.05 0.97 -0.75 4.32 4.49 2d7pA17 LYS 25 HB2 -0.00 0.05 0.07 -0.04 1.87 1.95 2d7pA17 LYS 25 HB3 0.00 0.01 0.13 -0.04 1.79 1.89 2d7pA17 LYS 25 HG2 0.00 -0.05 0.08 -0.04 1.46 1.45 2d7pA17 LYS 25 HG3 0.00 0.07 -0.22 -0.04 1.46 1.27 2d7pA17 LYS 25 HD2 0.00 0.08 0.02 -0.04 1.69 1.75 2d7pA17 LYS 25 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.64 2d7pA17 LYS 25 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.95 2d7pA17 LYS 25 HE3 0.00 -0.01 0.02 -0.04 2.99 2.96 2d7pA17 VAL 26 H 0.01 0.07 0.08 -0.55 8.24 7.85 2d7pA17 VAL 26 HA 0.02 0.18 0.45 -0.75 4.13 4.02 2d7pA17 VAL 26 HB 0.03 -0.03 0.01 -0.04 2.12 2.09 2d7pA17 VAL 26 HG13 0.01 -0.01 -0.05 -0.04 0.97 0.89 2d7pA17 VAL 26 HG23 0.03 0.10 -0.06 -0.04 0.95 0.99 2d7pA17 ASN 27 H 0.01 0.36 0.00 -0.55 8.53 8.35 2d7pA17 ASN 27 HA -0.06 -0.01 0.16 -0.75 4.76 4.10 2d7pA17 ASN 27 HB2 -0.04 -0.02 0.13 -0.04 2.88 2.91 2d7pA17 ASN 27 HB3 -0.03 0.00 -0.04 -0.04 2.79 2.68 2d7pA17 ASN 27 HD21 -0.01 -0.08 -0.08 -0.04 7.03 6.81 2d7pA17 ASN 27 HD22 -0.02 -0.05 0.06 -0.04 7.74 7.69 2d7pA17 GLN 28 H 0.00 0.10 -0.56 -0.55 8.47 7.46 2d7pA17 GLN 28 HA -0.02 0.22 0.89 -0.75 4.36 4.70 2d7pA17 GLN 28 HB2 -0.00 0.20 -0.14 -0.04 2.15 2.17 2d7pA17 GLN 28 HB3 -0.01 -0.04 -0.14 -0.04 2.02 1.79 2d7pA17 GLN 28 HG2 -0.01 0.16 -0.26 -0.04 2.40 2.25 2d7pA17 GLN 28 HG3 -0.01 -0.13 -0.09 -0.04 2.39 2.12 2d7pA17 GLN 28 HE21 -0.01 0.03 -0.01 -0.04 6.97 6.94 2d7pA17 GLN 28 HE22 -0.02 -0.04 0.01 -0.04 7.69 7.61 2d7pA17 PRO 29 HA -0.05 0.04 0.29 -0.51 4.44 4.21 2d7pA17 PRO 29 HB2 -0.07 0.01 0.06 -0.04 2.28 2.24 2d7pA17 PRO 29 HB3 -0.05 0.00 0.01 -0.04 2.02 1.94 2d7pA17 PRO 29 HG2 -0.04 0.03 0.13 -0.04 2.03 2.10 2d7pA17 PRO 29 HG3 -0.04 0.03 0.07 -0.04 2.03 2.05 2d7pA17 PRO 29 HD2 -0.03 0.11 0.18 -0.04 3.68 3.89 2d7pA17 PRO 29 HD3 -0.03 0.18 0.11 -0.04 3.65 3.87 2d7pA17 ALA 30 H -0.10 0.50 0.38 -0.55 8.40 8.64 2d7pA17 ALA 30 HA -0.07 0.11 0.79 -0.75 4.34 4.41 2d7pA17 ALA 30 HB3 -0.01 0.01 0.10 -0.04 1.41 1.46 2d7pA17 SER 31 H -0.12 0.28 0.18 -0.55 8.46 8.26 2d7pA17 SER 31 HA -0.68 0.13 0.91 -0.75 4.49 4.09 2d7pA17 SER 31 HB2 -0.21 0.07 0.07 -0.04 3.95 3.84 2d7pA17 SER 31 HB3 -0.26 -0.13 0.09 -0.04 3.93 3.59 2d7pA17 PHE 32 H -0.94 0.24 0.20 -0.55 8.34 7.29 2d7pA17 PHE 32 HA -0.06 0.22 0.78 -0.75 4.62 4.81 2d7pA17 PHE 32 HB2 -0.05 -0.07 0.02 -0.04 3.15 3.01 2d7pA17 PHE 32 HB3 -0.07 0.10 -0.20 -0.04 3.06 2.86 2d7pA17 PHE 32 HD2 -0.05 0.03 -0.38 -0.04 7.28 6.83 2d7pA17 PHE 32 HE2 0.08 0.04 -0.20 -0.04 7.38 7.27 2d7pA17 PHE 32 HZ 0.57 0.00 -0.16 -0.04 7.32 7.69 2d7pA17 ALA 33 H 0.16 0.06 0.21 -0.55 8.40 8.28 2d7pA17 ALA 33 HA 0.06 0.39 1.20 -0.75 4.34 5.23 2d7pA17 ALA 33 HB3 0.03 -0.00 0.03 -0.04 1.41 1.43 2d7pA17 VAL 34 H 0.10 0.60 0.27 -0.55 8.24 8.66 2d7pA17 VAL 34 HA 0.06 0.40 1.13 -0.75 4.13 4.96 2d7pA17 VAL 34 HB 0.12 -0.10 0.12 -0.04 2.12 2.21 2d7pA17 VAL 34 HG13 0.06 0.06 -0.19 -0.04 0.97 0.86 2d7pA17 VAL 34 HG23 0.22 -0.04 -0.30 -0.04 0.95 0.79 2d7pA17 GLN 35 H 0.01 0.33 0.22 -0.55 8.47 8.48 2d7pA17 GLN 35 HA -0.02 0.08 0.76 -0.75 4.36 4.43 2d7pA17 GLN 35 HB2 -0.01 -0.03 0.12 -0.04 2.15 2.19 2d7pA17 GLN 35 HB3 -0.01 0.07 0.09 -0.04 2.02 2.13 2d7pA17 GLN 35 HG2 -0.02 -0.20 0.12 -0.04 2.40 2.26 2d7pA17 GLN 35 HG3 -0.02 0.03 0.06 -0.04 2.39 2.43 2d7pA17 GLN 35 HE21 -0.01 0.01 0.01 -0.04 6.97 6.95 2d7pA17 GLN 35 HE22 -0.01 0.00 0.01 -0.04 7.69 7.65 2d7pA17 LEU 36 H -0.04 0.44 0.36 -0.55 8.37 8.58 2d7pA17 LEU 36 HA -0.16 0.12 0.45 -0.75 4.35 4.01 2d7pA17 LEU 36 HB2 -0.02 0.00 -0.00 -0.04 1.64 1.58 2d7pA17 LEU 36 HB3 -0.13 -0.12 -0.11 -0.04 1.64 1.23 2d7pA17 LEU 36 HG -0.03 0.22 0.05 -0.04 1.64 1.83 2d7pA17 LEU 36 HD13 0.10 0.02 -0.16 -0.04 0.93 0.84 2d7pA17 LEU 36 HD23 -0.26 -0.02 -0.26 -0.04 0.89 0.30 2d7pA17 ASN 37 H -0.02 0.03 0.03 -0.55 8.53 8.01 2d7pA17 ASN 37 HA -0.01 -0.01 0.33 -0.75 4.76 4.32 2d7pA17 ASN 37 HB2 -0.01 0.46 -0.10 -0.04 2.88 3.18 2d7pA17 ASN 37 HB3 -0.00 -0.05 0.25 -0.04 2.79 2.95 2d7pA17 ASN 37 HD21 -0.02 0.56 -0.17 -0.04 7.03 7.37 2d7pA17 ASN 37 HD22 -0.01 -0.14 -0.04 -0.04 7.74 7.50 2d7pA17 GLY 38 H 0.00 0.06 -0.21 -0.55 8.43 7.73 2d7pA17 GLY 38 HA2 0.02 -0.03 0.31 -0.51 4.01 3.81 2d7pA17 GLY 38 HA3 0.02 0.23 0.86 -0.51 4.01 4.61 2d7pA17 ALA 39 H 0.02 0.46 -0.47 -0.55 8.40 7.87 2d7pA17 ALA 39 HA 0.15 -0.00 0.26 -0.75 4.34 3.99 2d7pA17 ALA 39 HB3 0.03 0.05 -0.12 -0.04 1.41 1.33 2d7pA17 ARG 40 H 0.32 0.14 0.04 -0.55 8.46 8.40 2d7pA17 ARG 40 HA 0.24 0.10 0.77 -0.75 4.34 4.69 2d7pA17 ARG 40 HB2 0.09 0.15 -0.11 -0.04 1.90 1.99 2d7pA17 ARG 40 HB3 0.08 -0.03 0.11 -0.04 1.80 1.92 2d7pA17 ARG 40 HG2 0.04 -0.01 -0.03 -0.04 1.67 1.63 2d7pA17 ARG 40 HG3 0.05 -0.01 -0.26 -0.04 1.67 1.42 2d7pA17 ARG 40 HD2 0.09 -0.03 0.04 -0.04 3.22 3.28 2d7pA17 ARG 40 HD3 0.06 0.06 0.02 -0.04 3.22 3.32 2d7pA17 GLY 41 H 0.36 0.24 0.01 -0.55 8.43 8.49 2d7pA17 GLY 41 HA2 -0.12 0.11 0.34 -0.51 4.01 3.83 2d7pA17 GLY 41 HA3 -0.78 0.00 0.38 -0.51 4.01 3.10 2d7pA17 VAL 42 H -0.29 0.09 0.17 -0.55 8.24 7.65 2d7pA17 VAL 42 HA 0.14 0.19 0.89 -0.75 4.13 4.60 2d7pA17 VAL 42 HB -0.04 -0.09 0.07 -0.04 2.12 2.03 2d7pA17 VAL 42 HG13 -0.04 0.04 -0.16 -0.04 0.97 0.77 2d7pA17 VAL 42 HG23 0.00 0.05 -0.27 -0.04 0.95 0.70 2d7pA17 ILE 43 H -0.14 0.19 0.08 -0.55 8.25 7.83 2d7pA17 ILE 43 HA 0.15 0.38 0.96 -0.75 4.18 4.91 2d7pA17 ILE 43 HB -0.18 -0.03 0.06 -0.04 1.89 1.70 2d7pA17 ILE 43 HG12 0.21 -0.14 -0.36 -0.04 1.49 1.17 2d7pA17 ILE 43 HG13 0.12 0.04 -0.15 -0.04 1.21 1.18 2d7pA17 ILE 43 HG23 0.06 -0.00 -0.25 -0.04 0.93 0.70 2d7pA17 ILE 43 HD13 -0.13 0.03 -0.23 -0.04 0.88 0.52 2d7pA17 ASP 44 H 0.03 0.50 0.26 -0.55 8.40 8.65 2d7pA17 ASP 44 HA -0.03 0.16 0.94 -0.75 4.63 4.94 2d7pA17 ASP 44 HB2 -0.02 -0.02 -0.03 -0.04 2.71 2.60 2d7pA17 ASP 44 HB3 -0.01 -0.06 0.14 -0.04 2.70 2.72 2d7pA17 ALA 45 H 0.02 0.18 0.12 -0.55 8.40 8.17 2d7pA17 ALA 45 HA 0.10 0.32 0.85 -0.75 4.34 4.85 2d7pA17 ALA 45 HB3 0.15 -0.02 -0.10 -0.04 1.41 1.40 2d7pA17 ARG 46 H 0.08 0.24 0.12 -0.55 8.46 8.35 2d7pA17 ARG 46 HA -0.02 0.03 0.70 -0.75 4.34 4.30 2d7pA17 ARG 46 HB2 0.05 -0.02 0.04 -0.04 1.90 1.93 2d7pA17 ARG 46 HB3 -0.05 0.11 0.00 -0.04 1.80 1.82 2d7pA17 ARG 46 HG2 -0.01 0.04 0.20 -0.04 1.67 1.85 2d7pA17 ARG 46 HG3 0.01 -0.06 -0.42 -0.04 1.67 1.15 2d7pA17 ARG 46 HD2 0.00 -0.03 -0.06 -0.04 3.22 3.08 2d7pA17 ARG 46 HD3 -0.05 0.05 -0.03 -0.04 3.22 3.16 2d7pA17 VAL 47 H -0.13 0.18 -0.05 -0.55 8.24 7.69 2d7pA17 VAL 47 HA -0.05 0.27 0.76 -0.75 4.13 4.35 2d7pA17 VAL 47 HB -0.13 0.02 -0.15 -0.04 2.12 1.82 2d7pA17 VAL 47 HG13 -1.12 -0.01 -0.23 -0.04 0.97 -0.42 2d7pA17 VAL 47 HG23 -0.15 0.00 -0.13 -0.04 0.95 0.63 2d7pA17 HIS 48 H 0.11 0.27 0.22 -0.55 8.41 8.47 2d7pA17 HIS 48 HA -0.06 0.10 1.06 -0.75 4.63 4.98 2d7pA17 HIS 48 HB2 -0.03 -0.05 0.23 -0.04 3.26 3.37 2d7pA17 HIS 48 HB3 -0.05 0.07 -0.02 -0.04 3.20 3.17 2d7pA17 HIS 48 HD2 -0.01 0.20 -0.12 -0.04 6.97 6.99 2d7pA17 HIS 48 HE1 -0.01 -0.01 -0.06 -0.04 7.75 7.63 2d7pA17 THR 49 H -0.10 0.39 0.27 -0.55 8.28 8.30 2d7pA17 THR 49 HA -0.42 0.18 0.48 -0.75 4.39 3.87 2d7pA17 THR 49 HB -0.10 -0.05 0.11 -0.04 4.32 4.23 2d7pA17 THR 49 HG23 -0.07 0.00 0.06 -0.04 1.22 1.17 2d7pA17 PRO 50 HA -0.06 0.13 0.37 -0.51 4.44 4.37 2d7pA17 PRO 50 HB2 -0.03 0.01 0.05 -0.04 2.28 2.28 2d7pA17 PRO 50 HB3 -0.05 0.09 0.08 -0.04 2.02 2.10 2d7pA17 PRO 50 HG2 -0.05 -0.03 -0.03 -0.04 2.03 1.88 2d7pA17 PRO 50 HG3 -0.05 0.26 -0.01 -0.04 2.03 2.19 2d7pA17 PRO 50 HD2 -0.26 -0.02 0.18 -0.04 3.68 3.54 2d7pA17 PRO 50 HD3 -0.69 0.23 0.08 -0.04 3.65 3.23 2d7pA17 SER 51 H -0.06 -0.08 -0.63 -0.55 8.46 7.14 2d7pA17 SER 51 HA -0.02 0.18 0.61 -0.75 4.49 4.51 2d7pA17 SER 51 HB2 -0.01 0.02 0.00 -0.04 3.95 3.92 2d7pA17 SER 51 HB3 -0.03 -0.11 0.01 -0.04 3.93 3.77 2d7pA17 GLY 52 H -0.03 -0.05 -0.07 -0.55 8.43 7.73 2d7pA17 GLY 52 HA2 0.00 0.07 0.19 -0.51 4.01 3.76 2d7pA17 GLY 52 HA3 -0.01 0.23 0.89 -0.51 4.01 4.62 2d7pA17 ALA 53 H -0.04 -0.02 0.15 -0.55 8.40 7.94 2d7pA17 ALA 53 HA -0.04 0.22 0.95 -0.75 4.34 4.71 2d7pA17 ALA 53 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 2d7pA17 VAL 54 H -0.07 0.19 0.11 -0.55 8.24 7.92 2d7pA17 VAL 54 HA -0.39 0.06 0.65 -0.75 4.13 3.70 2d7pA17 VAL 54 HB -0.10 -0.03 0.19 -0.04 2.12 2.14 2d7pA17 VAL 54 HG13 -0.24 0.02 -0.10 -0.04 0.97 0.61 2d7pA17 VAL 54 HG23 -0.05 0.00 -0.01 -0.04 0.95 0.85 2d7pA17 GLU 55 H -0.23 0.38 0.49 -0.55 8.60 8.68 2d7pA17 GLU 55 HA -0.09 0.09 0.73 -0.75 4.29 4.26 2d7pA17 GLU 55 HB2 -0.10 0.08 0.14 -0.04 2.09 2.17 2d7pA17 GLU 55 HB3 -0.05 0.04 0.08 -0.04 1.99 2.02 2d7pA17 GLU 55 HG2 -0.11 -0.00 -0.04 -0.04 2.34 2.15 2d7pA17 GLU 55 HG3 -0.07 -0.04 0.05 -0.04 2.34 2.23 2d7pA17 GLU 56 H -0.03 0.13 0.24 -0.55 8.60 8.39 2d7pA17 GLU 56 HA -0.03 0.19 1.02 -0.75 4.29 4.71 2d7pA17 GLU 56 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 2d7pA17 GLU 56 HB3 -0.02 0.02 0.05 -0.04 1.99 2.00 2d7pA17 GLU 56 HG2 -0.00 -0.06 0.14 -0.04 2.34 2.38 2d7pA17 GLU 56 HG3 0.04 0.02 -0.09 -0.04 2.34 2.27 2d7pA17 CYS 57 H 0.04 0.27 0.25 -0.55 8.50 8.51 2d7pA17 CYS 57 HA 0.20 0.26 0.94 -0.75 4.58 5.23 2d7pA17 CYS 57 HB2 0.12 0.08 -0.09 -0.04 2.97 3.04 2d7pA17 CYS 57 HB3 0.30 -0.10 -0.01 -0.04 2.97 3.12 2d7pA17 TYR 58 H 0.21 0.29 0.28 -0.55 8.29 8.52 2d7pA17 TYR 58 HA 0.02 0.17 1.00 -0.75 4.56 4.99 2d7pA17 TYR 58 HB2 0.02 0.04 0.08 -0.04 3.06 3.15 2d7pA17 TYR 58 HB3 -0.02 -0.04 0.23 -0.04 2.98 3.12 2d7pA17 TYR 58 HD2 -0.00 0.01 -0.14 -0.04 7.15 6.97 2d7pA17 TYR 58 HE2 0.00 -0.02 -0.06 -0.04 6.85 6.73 2d7pA17 VAL 59 H -0.27 0.26 0.20 -0.55 8.24 7.88 2d7pA17 VAL 59 HA 0.03 0.42 1.05 -0.75 4.13 4.87 2d7pA17 VAL 59 HB -0.01 -0.06 -0.11 -0.04 2.12 1.91 2d7pA17 VAL 59 HG13 -0.08 -0.02 0.07 -0.04 0.97 0.90 2d7pA17 VAL 59 HG23 -0.05 -0.02 -0.04 -0.04 0.95 0.80 2d7pA17 SER 60 H 0.07 0.13 0.23 -0.55 8.46 8.34 2d7pA17 SER 60 HA -0.05 0.14 0.73 -0.75 4.49 4.56 2d7pA17 SER 60 HB2 0.10 0.00 0.11 -0.04 3.95 4.12 2d7pA17 SER 60 HB3 0.06 0.09 0.10 -0.04 3.93 4.15 2d7pA17 GLU 61 H 0.04 0.06 0.16 -0.55 8.60 8.32 2d7pA17 GLU 61 HA 0.14 0.09 0.46 -0.75 4.29 4.22 2d7pA17 GLU 61 HB2 0.03 -0.00 0.10 -0.04 2.09 2.18 2d7pA17 GLU 61 HB3 0.04 0.02 0.18 -0.04 1.99 2.19 2d7pA17 GLU 61 HG2 0.02 -0.03 0.09 -0.04 2.34 2.38 2d7pA17 GLU 61 HG3 0.02 0.02 0.08 -0.04 2.34 2.42 2d7pA17 LEU 62 H 0.08 0.10 0.19 -0.55 8.37 8.20 2d7pA17 LEU 62 HA -0.31 0.20 0.69 -0.75 4.35 4.17 2d7pA17 LEU 62 HB2 0.02 0.04 0.13 -0.04 1.64 1.79 2d7pA17 LEU 62 HB3 -0.00 0.04 0.09 -0.04 1.64 1.73 2d7pA17 LEU 62 HG -0.12 -0.31 0.05 -0.04 1.64 1.21 2d7pA17 LEU 62 HD13 -0.38 0.02 -0.15 -0.04 0.93 0.38 2d7pA17 LEU 62 HD23 0.02 0.04 -0.01 -0.04 0.89 0.90 2d7pA17 ASP 63 H -0.12 0.02 0.26 -0.55 8.40 8.01 2d7pA17 ASP 63 HA -0.02 0.25 0.91 -0.75 4.63 5.01 2d7pA17 ASP 63 HB2 -0.03 0.07 -0.14 -0.04 2.71 2.57 2d7pA17 ASP 63 HB3 -0.04 -0.06 0.10 -0.04 2.70 2.66 2d7pA17 SER 64 H -0.07 0.10 0.19 -0.55 8.46 8.13 2d7pA17 SER 64 HA -0.02 0.30 0.91 -0.75 4.49 4.93 2d7pA17 SER 64 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.94 2d7pA17 SER 64 HB3 -0.02 0.05 0.19 -0.04 3.93 4.11 2d7pA17 ASP 65 H -0.06 0.09 -0.21 -0.55 8.40 7.67 2d7pA17 ASP 65 HA -0.04 0.06 0.29 -0.75 4.63 4.19 2d7pA17 ASP 65 HB2 -0.02 0.21 0.30 -0.04 2.71 3.17 2d7pA17 ASP 65 HB3 -0.00 -0.01 0.20 -0.04 2.70 2.85 2d7pA17 LYS 66 H -0.16 -0.05 -0.01 -0.55 8.42 7.65 2d7pA17 LYS 66 HA -0.06 0.27 0.73 -0.75 4.32 4.51 2d7pA17 LYS 66 HB2 -0.02 0.02 -0.11 -0.04 1.87 1.72 2d7pA17 LYS 66 HB3 -0.04 0.08 -0.36 -0.04 1.79 1.43 2d7pA17 LYS 66 HG2 -0.04 0.06 -0.53 -0.04 1.46 0.92 2d7pA17 LYS 66 HG3 -0.02 0.03 -0.16 -0.04 1.46 1.27 2d7pA17 LYS 66 HD2 -0.05 0.03 -0.21 -0.04 1.69 1.41 2d7pA17 LYS 66 HD3 -0.09 -0.13 -0.00 -0.04 1.68 1.42 2d7pA17 LYS 66 HE2 -0.02 0.06 -0.10 -0.04 2.99 2.88 2d7pA17 LYS 66 HE3 -0.02 0.09 -0.05 -0.04 2.99 2.96 2d7pA17 HIS 67 H 0.06 0.39 0.22 -0.55 8.41 8.54 2d7pA17 HIS 67 HA 0.01 0.25 0.93 -0.75 4.63 5.07 2d7pA17 HIS 67 HB2 0.03 -0.01 0.04 -0.04 3.26 3.28 2d7pA17 HIS 67 HB3 0.02 0.04 0.03 -0.04 3.20 3.25 2d7pA17 HIS 67 HD2 0.04 0.01 -0.17 -0.04 6.97 6.82 2d7pA17 HIS 67 HE1 0.03 -0.10 -0.07 -0.04 7.75 7.56 2d7pA17 THR 68 H 0.12 0.20 0.20 -0.55 8.28 8.25 2d7pA17 THR 68 HA -0.00 0.30 1.19 -0.75 4.39 5.12 2d7pA17 THR 68 HB 0.03 -0.05 0.14 -0.04 4.32 4.40 2d7pA17 THR 68 HG23 -0.05 0.06 -0.09 -0.04 1.22 1.10 2d7pA17 ILE 69 H -0.21 0.44 0.28 -0.55 8.25 8.21 2d7pA17 ILE 69 HA -0.05 0.36 0.86 -0.75 4.18 4.59 2d7pA17 ILE 69 HB -0.87 -0.05 -0.02 -0.04 1.89 0.90 2d7pA17 ILE 69 HG12 -0.09 0.02 -0.08 -0.04 1.49 1.30 2d7pA17 ILE 69 HG13 0.13 0.00 -0.16 -0.04 1.21 1.14 2d7pA17 ILE 69 HG23 0.17 -0.00 -0.11 -0.04 0.93 0.95 2d7pA17 ILE 69 HD13 0.06 -0.01 -0.30 -0.04 0.88 0.59 2d7pA17 ARG 70 H -0.01 0.09 0.25 -0.55 8.46 8.24 2d7pA17 ARG 70 HA -0.41 0.21 0.72 -0.75 4.34 4.10 2d7pA17 ARG 70 HB2 -0.09 0.07 -0.26 -0.04 1.90 1.57 2d7pA17 ARG 70 HB3 -0.02 -0.06 0.10 -0.04 1.80 1.78 2d7pA17 ARG 70 HG2 -0.11 -0.04 -0.21 -0.04 1.67 1.27 2d7pA17 ARG 70 HG3 -0.18 0.04 -0.13 -0.04 1.67 1.36 2d7pA17 ARG 70 HD2 -0.12 0.02 -0.09 -0.04 3.22 2.97 2d7pA17 ARG 70 HD3 -0.13 0.01 -0.10 -0.04 3.22 2.96 2d7pA17 PHE 71 H -0.56 0.57 0.17 -0.55 8.34 7.97 2d7pA17 PHE 71 HA 0.04 0.09 0.60 -0.75 4.62 4.61 2d7pA17 PHE 71 HB2 0.08 0.02 -0.02 -0.04 3.15 3.19 2d7pA17 PHE 71 HB3 0.05 0.04 -0.04 -0.04 3.06 3.06 2d7pA17 PHE 71 HD2 0.04 -0.04 -0.35 -0.04 7.28 6.89 2d7pA17 PHE 71 HE2 0.15 -0.02 -0.14 -0.04 7.38 7.33 2d7pA17 PHE 71 HZ 0.57 0.00 -0.15 -0.04 7.32 7.70 2d7pA17 ILE 72 H 0.26 0.19 0.13 -0.55 8.25 8.27 2d7pA17 ILE 72 HA 0.14 0.39 0.99 -0.75 4.18 4.95 2d7pA17 ILE 72 HB 0.07 -0.03 0.02 -0.04 1.89 1.90 2d7pA17 ILE 72 HG12 -0.00 0.07 -0.93 -0.04 1.49 0.58 2d7pA17 ILE 72 HG13 0.01 -0.11 -0.47 -0.04 1.21 0.60 2d7pA17 ILE 72 HG23 -0.04 0.01 -0.34 -0.04 0.93 0.52 2d7pA17 ILE 72 HD13 -0.03 0.01 -0.19 -0.04 0.88 0.63 2d7pA17 PRO 73 HA 0.29 0.04 0.42 -0.51 4.44 4.68 2d7pA17 PRO 73 HB2 0.01 0.16 0.07 -0.04 2.28 2.49 2d7pA17 PRO 73 HB3 -0.40 0.05 0.06 -0.04 2.02 1.70 2d7pA17 PRO 73 HG2 0.02 -0.17 0.15 -0.04 2.03 1.99 2d7pA17 PRO 73 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 2d7pA17 PRO 73 HD2 0.07 0.18 0.26 -0.04 3.68 4.15 2d7pA17 PRO 73 HD3 0.17 0.19 0.18 -0.04 3.65 4.15 2d7pA17 HIS 74 H 0.42 0.35 0.34 -0.55 8.41 8.98 2d7pA17 HIS 74 HA 0.06 0.01 0.31 -0.75 4.63 4.25 2d7pA17 HIS 74 HB2 0.06 -0.04 0.16 -0.04 3.26 3.40 2d7pA17 HIS 74 HB3 0.04 0.01 0.03 -0.04 3.20 3.24 2d7pA17 HIS 74 HD2 0.03 -0.00 0.04 -0.04 6.97 6.98 2d7pA17 HIS 74 HE1 0.05 -0.02 0.06 -0.04 7.75 7.79 2d7pA17 GLU 75 H 0.26 0.03 -0.46 -0.55 8.60 7.88 2d7pA17 GLU 75 HA 0.10 0.14 0.95 -0.75 4.29 4.73 2d7pA17 GLU 75 HB2 0.08 0.01 -0.01 -0.04 2.09 2.13 2d7pA17 GLU 75 HB3 0.08 -0.12 0.02 -0.04 1.99 1.93 2d7pA17 GLU 75 HG2 0.07 0.20 -0.21 -0.04 2.34 2.35 2d7pA17 GLU 75 HG3 0.07 -0.08 0.03 -0.04 2.34 2.32 2d7pA17 ASN 76 H 0.08 0.06 0.15 -0.55 8.53 8.27 2d7pA17 ASN 76 HA 0.10 0.09 0.43 -0.75 4.76 4.63 2d7pA17 ASN 76 HB2 0.06 -0.04 0.14 -0.04 2.88 2.99 2d7pA17 ASN 76 HB3 0.06 0.06 0.14 -0.04 2.79 3.01 2d7pA17 ASN 76 HD21 0.04 0.35 -0.07 -0.04 7.03 7.31 2d7pA17 ASN 76 HD22 0.03 -0.18 -0.02 -0.04 7.74 7.53 2d7pA17 GLY 77 H 0.10 0.35 0.27 -0.55 8.43 8.61 2d7pA17 GLY 77 HA2 0.09 -0.04 0.41 -0.51 4.01 3.96 2d7pA17 GLY 77 HA3 0.12 0.23 0.89 -0.51 4.01 4.74 2d7pA17 VAL 78 H 0.10 0.09 0.16 -0.55 8.24 8.04 2d7pA17 VAL 78 HA 0.14 0.26 0.66 -0.75 4.13 4.43 2d7pA17 VAL 78 HB 0.07 -0.02 0.13 -0.04 2.12 2.25 2d7pA17 VAL 78 HG13 0.07 0.03 -0.16 -0.04 0.97 0.88 2d7pA17 VAL 78 HG23 0.05 -0.03 -0.00 -0.04 0.95 0.94 2d7pA17 HIS 79 H 0.24 0.32 0.32 -0.55 8.41 8.75 2d7pA17 HIS 79 HA 0.03 0.27 0.79 -0.75 4.63 4.96 2d7pA17 HIS 79 HB2 0.03 -0.02 0.03 -0.04 3.26 3.26 2d7pA17 HIS 79 HB3 -0.01 -0.13 -0.02 -0.04 3.20 2.99 2d7pA17 HIS 79 HD2 0.00 -0.11 -0.14 -0.04 6.97 6.68 2d7pA17 HIS 79 HE1 0.05 0.15 -0.24 -0.04 7.75 7.67 2d7pA17 SER 80 H 0.10 0.30 0.21 -0.55 8.46 8.52 2d7pA17 SER 80 HA 0.07 0.19 0.77 -0.75 4.49 4.76 2d7pA17 SER 80 HB2 0.01 0.01 0.16 -0.04 3.95 4.08 2d7pA17 SER 80 HB3 -0.04 -0.01 -0.07 -0.04 3.93 3.77 2d7pA17 ILE 81 H 0.11 0.35 -0.00 -0.55 8.25 8.15 2d7pA17 ILE 81 HA 0.08 0.20 0.70 -0.75 4.18 4.40 2d7pA17 ILE 81 HB 0.29 -0.15 0.18 -0.04 1.89 2.16 2d7pA17 ILE 81 HG12 0.16 0.27 0.05 -0.04 1.49 1.93 2d7pA17 ILE 81 HG13 0.27 -0.00 -0.03 -0.04 1.21 1.40 2d7pA17 ILE 81 HG23 0.34 -0.01 -0.21 -0.04 0.93 1.01 2d7pA17 ILE 81 HD13 -0.02 -0.03 -0.26 -0.04 0.88 0.53 2d7pA17 ASP 82 H 0.12 0.82 0.31 -0.55 8.40 9.10 2d7pA17 ASP 82 HA 0.06 0.05 0.70 -0.75 4.63 4.68 2d7pA17 ASP 82 HB2 0.14 0.07 0.21 -0.04 2.71 3.08 2d7pA17 ASP 82 HB3 0.06 -0.02 -0.04 -0.04 2.70 2.66 2d7pA17 VAL 83 H 0.00 0.19 0.15 -0.55 8.24 8.04 2d7pA17 VAL 83 HA 0.06 0.45 1.00 -0.75 4.13 4.89 2d7pA17 VAL 83 HB 0.06 -0.01 0.09 -0.04 2.12 2.22 2d7pA17 VAL 83 HG13 0.13 0.01 -0.25 -0.04 0.97 0.82 2d7pA17 VAL 83 HG23 0.28 0.02 -0.27 -0.04 0.95 0.93 2d7pA17 LYS 84 H -0.00 0.42 0.24 -0.55 8.42 8.52 2d7pA17 LYS 84 HA -0.10 0.30 1.01 -0.75 4.32 4.78 2d7pA17 LYS 84 HB2 -0.07 0.01 0.08 -0.04 1.87 1.86 2d7pA17 LYS 84 HB3 -0.09 -0.13 -0.05 -0.04 1.79 1.48 2d7pA17 LYS 84 HG2 -0.56 0.03 -0.23 -0.04 1.46 0.66 2d7pA17 LYS 84 HG3 -0.30 -0.01 -0.32 -0.04 1.46 0.79 2d7pA17 LYS 84 HD2 -0.08 0.02 -0.10 -0.04 1.69 1.49 2d7pA17 LYS 84 HD3 -0.11 -0.05 -0.11 -0.04 1.68 1.37 2d7pA17 LYS 84 HE2 0.00 0.02 -0.09 -0.04 2.99 2.88 2d7pA17 LYS 84 HE3 -0.22 0.00 -0.13 -0.04 2.99 2.60 2d7pA17 PHE 85 H 0.09 0.78 0.26 -0.55 8.34 8.92 2d7pA17 PHE 85 HA -0.01 0.46 1.05 -0.75 4.62 5.36 2d7pA17 PHE 85 HB2 0.02 0.02 -0.19 -0.04 3.15 2.96 2d7pA17 PHE 85 HB3 0.01 0.01 0.05 -0.04 3.06 3.08 2d7pA17 PHE 85 HD2 0.02 0.07 -0.30 -0.04 7.28 7.03 2d7pA17 PHE 85 HE2 0.05 -0.05 -0.43 -0.04 7.38 6.91 2d7pA17 PHE 85 HZ 0.04 -0.13 -0.63 -0.04 7.32 6.56 2d7pA17 ASN 86 H -0.25 0.28 0.19 -0.55 8.53 8.20 2d7pA17 ASN 86 HA -0.22 0.01 0.36 -0.75 4.76 4.16 2d7pA17 ASN 86 HB2 -0.58 0.04 -0.33 -0.04 2.88 1.98 2d7pA17 ASN 86 HB3 -0.23 0.07 0.24 -0.04 2.79 2.83 2d7pA17 ASN 86 HD21 -0.49 -0.05 0.00 -0.04 7.03 6.45 2d7pA17 ASN 86 HD22 -0.33 0.30 0.41 -0.04 7.74 8.08 2d7pA17 GLY 87 H -0.08 0.02 -0.21 -0.55 8.43 7.61 2d7pA17 GLY 87 HA2 -0.04 -0.03 0.23 -0.51 4.01 3.67 2d7pA17 GLY 87 HA3 -0.04 0.08 0.38 -0.51 4.01 3.92 2d7pA17 ALA 88 H -0.03 -0.04 -0.17 -0.55 8.40 7.62 2d7pA17 ALA 88 HA 0.04 0.05 0.47 -0.75 4.34 4.15 2d7pA17 ALA 88 HB3 0.04 0.04 -0.15 -0.04 1.41 1.30 2d7pA17 HIS 89 H 0.16 0.17 0.11 -0.55 8.41 8.30 2d7pA17 HIS 89 HA 0.01 0.09 0.69 -0.75 4.63 4.66 2d7pA17 HIS 89 HB2 -0.01 -0.03 0.15 -0.04 3.26 3.33 2d7pA17 HIS 89 HB3 -0.03 0.16 -0.02 -0.04 3.20 3.26 2d7pA17 HIS 89 HD2 -0.01 -0.03 -0.05 -0.04 6.97 6.84 2d7pA17 HIS 89 HE1 -0.03 -0.02 -0.10 -0.04 7.75 7.56 2d7pA17 ILE 90 H 0.01 0.34 0.30 -0.55 8.25 8.35 2d7pA17 ILE 90 HA 0.06 0.04 0.37 -0.75 4.18 3.90 2d7pA17 ILE 90 HB 0.05 0.18 -0.01 -0.04 1.89 2.07 2d7pA17 ILE 90 HG12 -0.04 0.13 0.10 -0.04 1.49 1.64 2d7pA17 ILE 90 HG13 -0.15 -0.18 -0.26 -0.04 1.21 0.57 2d7pA17 ILE 90 HG23 0.07 0.01 -0.05 -0.04 0.93 0.91 2d7pA17 ILE 90 HD13 0.08 0.01 -0.21 -0.04 0.88 0.72 2d7pA17 PRO 91 HA -0.01 0.05 0.45 -0.51 4.44 4.42 2d7pA17 PRO 91 HB2 0.03 0.05 0.09 -0.04 2.28 2.40 2d7pA17 PRO 91 HB3 0.02 -0.00 0.09 -0.04 2.02 2.09 2d7pA17 PRO 91 HG2 0.05 0.15 0.15 -0.04 2.03 2.33 2d7pA17 PRO 91 HG3 0.04 -0.05 0.03 -0.04 2.03 2.01 2d7pA17 PRO 91 HD2 0.05 0.20 0.05 -0.04 3.68 3.93 2d7pA17 PRO 91 HD3 0.05 0.04 0.02 -0.04 3.65 3.72 2d7pA17 GLY 92 H -0.08 0.25 0.25 -0.55 8.43 8.30 2d7pA17 GLY 92 HA2 -0.04 -0.01 0.29 -0.51 4.01 3.74 2d7pA17 GLY 92 HA3 -0.02 0.20 0.83 -0.51 4.01 4.50 2d7pA17 SER 93 H -0.28 0.34 -0.05 -0.55 8.46 7.93 2d7pA17 SER 93 HA -0.63 -0.00 0.34 -0.75 4.49 3.44 2d7pA17 SER 93 HB2 -0.48 -0.04 0.07 -0.04 3.95 3.46 2d7pA17 SER 93 HB3 -0.18 0.15 0.12 -0.04 3.93 3.98 2d7pA17 PRO 94 HA -0.11 0.21 0.45 -0.51 4.44 4.48 2d7pA17 PRO 94 HB2 0.00 -0.10 -0.19 -0.04 2.28 1.95 2d7pA17 PRO 94 HB3 -0.01 -0.00 -0.23 -0.04 2.02 1.74 2d7pA17 PRO 94 HG2 -0.04 0.03 0.01 -0.04 2.03 1.99 2d7pA17 PRO 94 HG3 -0.06 0.02 -0.01 -0.04 2.03 1.94 2d7pA17 PRO 94 HD2 -0.08 0.13 0.27 -0.04 3.68 3.95 2d7pA17 PRO 94 HD3 -0.06 0.05 0.16 -0.04 3.65 3.75 2d7pA17 PHE 95 H 0.02 0.33 0.23 -0.55 8.34 8.36 2d7pA17 PHE 95 HA 0.00 0.26 0.67 -0.75 4.62 4.79 2d7pA17 PHE 95 HB2 0.01 -0.09 0.15 -0.04 3.15 3.17 2d7pA17 PHE 95 HB3 -0.05 0.03 -0.07 -0.04 3.06 2.93 2d7pA17 PHE 95 HD2 0.01 -0.00 -0.06 -0.04 7.28 7.18 2d7pA17 PHE 95 HE2 0.01 0.01 -0.13 -0.04 7.38 7.22 2d7pA17 PHE 95 HZ -0.00 0.11 -0.17 -0.04 7.32 7.22 2d7pA17 LYS 96 H 0.12 0.28 0.22 -0.55 8.42 8.48 2d7pA17 LYS 96 HA 0.09 0.19 0.54 -0.75 4.32 4.38 2d7pA17 LYS 96 HB2 0.06 -0.02 0.19 -0.04 1.87 2.06 2d7pA17 LYS 96 HB3 0.05 -0.02 -0.02 -0.04 1.79 1.76 2d7pA17 LYS 96 HG2 0.03 0.11 0.01 -0.04 1.46 1.57 2d7pA17 LYS 96 HG3 0.03 -0.02 0.02 -0.04 1.46 1.44 2d7pA17 LYS 96 HD2 0.05 0.11 -0.14 -0.04 1.69 1.67 2d7pA17 LYS 96 HD3 0.02 -0.03 -0.12 -0.04 1.68 1.51 2d7pA17 LYS 96 HE2 0.02 -0.01 -0.05 -0.04 2.99 2.91 2d7pA17 LYS 96 HE3 0.04 -0.03 -0.08 -0.04 2.99 2.88 2d7pA17 ILE 97 H 0.10 0.36 0.32 -0.55 8.25 8.48 2d7pA17 ILE 97 HA 0.03 0.27 1.03 -0.75 4.18 4.76 2d7pA17 ILE 97 HB 0.05 0.09 -0.04 -0.04 1.89 1.95 2d7pA17 ILE 97 HG12 0.14 0.10 0.07 -0.04 1.49 1.76 2d7pA17 ILE 97 HG13 0.08 -0.13 0.21 -0.04 1.21 1.34 2d7pA17 ILE 97 HG23 0.00 -0.03 -0.26 -0.04 0.93 0.60 2d7pA17 ILE 97 HD13 0.25 -0.02 -0.10 -0.04 0.88 0.97 2d7pA17 ARG 98 H 0.02 0.64 0.37 -0.55 8.46 8.94 2d7pA17 ARG 98 HA 0.04 0.01 0.56 -0.75 4.34 4.19 2d7pA17 ARG 98 HB2 0.02 0.05 0.10 -0.04 1.90 2.03 2d7pA17 ARG 98 HB3 0.01 -0.11 0.23 -0.04 1.80 1.89 2d7pA17 ARG 98 HG2 0.03 -0.03 -0.04 -0.04 1.67 1.59 2d7pA17 ARG 98 HG3 0.02 0.02 -0.06 -0.04 1.67 1.61 2d7pA17 ARG 98 HD2 0.01 -0.14 -0.32 -0.04 3.22 2.73 2d7pA17 ARG 98 HD3 0.02 -0.04 -0.64 -0.04 3.22 2.51 2d7pA17 VAL 99 H 0.03 0.12 -0.02 -0.55 8.24 7.83 2d7pA17 VAL 99 HA -0.00 0.27 0.74 -0.75 4.13 4.39 2d7pA17 VAL 99 HB -0.04 0.12 0.15 -0.04 2.12 2.31 2d7pA17 VAL 99 HG13 -0.02 -0.06 -0.36 -0.04 0.97 0.48 2d7pA17 VAL 99 HG23 -0.16 0.06 -0.25 -0.04 0.95 0.56 2d7pA17 GLY 100 H 0.01 0.80 0.26 -0.55 8.43 8.95 2d7pA17 GLY 100 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 2d7pA17 GLY 100 HA3 0.02 0.15 0.95 -0.51 4.01 4.63 2d7pA17 GLU 101 H 0.01 0.22 0.08 -0.55 8.60 8.36 2d7pA17 GLU 101 HA 0.01 0.11 0.68 -0.75 4.29 4.33 2d7pA17 GLU 101 HB2 0.01 -0.09 -0.07 -0.04 2.09 1.89 2d7pA17 GLU 101 HB3 0.00 0.10 -0.07 -0.04 1.99 1.98 2d7pA17 GLU 101 HG2 0.00 -0.04 -0.04 -0.04 2.34 2.23 2d7pA17 GLU 101 HG3 0.00 0.01 -0.08 -0.04 2.34 2.23 2d7pA17 GLN 102 H 0.01 0.16 0.08 -0.55 8.47 8.17 2d7pA17 GLN 102 HA 0.00 0.04 0.53 -0.75 4.36 4.17 2d7pA17 GLN 102 HB2 0.01 0.02 0.08 -0.04 2.15 2.21 2d7pA17 GLN 102 HB3 0.00 0.09 0.03 -0.04 2.02 2.10 2d7pA17 GLN 102 HG2 0.00 0.06 0.03 -0.04 2.40 2.45 2d7pA17 GLN 102 HG3 0.00 -0.18 -0.10 -0.04 2.39 2.07 2d7pA17 GLN 102 HE21 0.01 0.03 0.01 -0.04 6.97 6.97 2d7pA17 GLN 102 HE22 0.01 -0.01 0.00 -0.04 7.69 7.65 2d7pA17 SER 103 H 0.00 0.15 0.15 -0.55 8.46 8.21 2d7pA17 SER 103 HA -0.00 0.08 0.28 -0.75 4.49 4.10 2d7pA17 SER 103 HB2 0.00 0.02 0.15 -0.04 3.95 4.08 2d7pA17 SER 103 HB3 0.00 -0.06 0.07 -0.04 3.93 3.91 2d7pA17 GLN 104 H 0.00 0.02 -0.31 -0.55 8.47 7.64 2d7pA17 GLN 104 HA 0.00 0.13 0.79 -0.75 4.36 4.52 2d7pA17 GLN 104 HB2 0.00 -0.02 0.11 -0.04 2.15 2.20 2d7pA17 GLN 104 HB3 0.00 0.01 -0.03 -0.04 2.02 1.96 2d7pA17 GLN 104 HG2 0.00 -0.03 -0.15 -0.04 2.40 2.17 2d7pA17 GLN 104 HG3 0.00 0.00 -0.03 -0.04 2.39 2.32 2d7pA17 GLN 104 HE21 0.00 -0.00 -0.09 -0.04 6.97 6.84 2d7pA17 GLN 104 HE22 -0.00 -0.00 -0.14 -0.04 7.69 7.50 2d7pA17 ALA 105 H 0.00 0.21 0.05 -0.55 8.40 8.11 2d7pA17 ALA 105 HA 0.00 0.19 0.88 -0.75 4.34 4.66 2d7pA17 ALA 105 HB3 0.00 0.01 0.11 -0.04 1.41 1.49 2d7pA17 GLY 106 H 0.00 0.18 -0.29 -0.55 8.43 7.77 2d7pA17 GLY 106 HA2 0.00 0.10 0.38 -0.51 4.01 3.98 2d7pA17 GLY 106 HA3 0.00 0.03 0.39 -0.51 4.01 3.92 2d7pA17 SER 107 H 0.00 0.26 0.17 -0.55 8.46 8.34 2d7pA17 SER 107 HA 0.00 0.11 0.80 -0.75 4.49 4.64 2d7pA17 SER 107 HB2 0.00 -0.01 -0.18 -0.04 3.95 3.72 2d7pA17 SER 107 HB3 0.00 0.06 0.01 -0.04 3.93 3.97 2d7pA17 GLY 108 H 0.00 0.08 0.07 -0.55 8.43 8.04 2d7pA17 GLY 108 HA2 -0.00 0.11 0.46 -0.51 4.01 4.07 2d7pA17 GLY 108 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 2d7pA17 PRO 109 HA -0.00 0.09 0.46 -0.51 4.44 4.48 2d7pA17 PRO 109 HB2 -0.00 0.04 0.15 -0.04 2.28 2.43 2d7pA17 PRO 109 HB3 -0.00 0.02 0.13 -0.04 2.02 2.13 2d7pA17 PRO 109 HG2 -0.00 0.02 0.14 -0.04 2.03 2.15 2d7pA17 PRO 109 HG3 -0.00 0.04 0.11 -0.04 2.03 2.13 2d7pA17 PRO 109 HD2 -0.00 0.06 0.17 -0.04 3.68 3.87 2d7pA17 PRO 109 HD3 -0.00 0.13 0.18 -0.04 3.65 3.91 2d7pA17 SER 110 H -0.00 0.29 0.27 -0.55 8.46 8.48 2d7pA17 SER 110 HA 0.00 0.13 0.63 -0.75 4.49 4.50 2d7pA17 SER 110 HB2 0.00 -0.03 0.05 -0.04 3.95 3.93 2d7pA17 SER 110 HB3 0.00 0.02 -0.03 -0.04 3.93 3.88 2d7pA17 SER 111 H 0.00 0.21 0.13 -0.55 8.46 8.25 2d7pA17 SER 111 HA -0.00 0.14 0.85 -0.75 4.49 4.73 2d7pA17 SER 111 HB2 0.00 -0.00 0.04 -0.04 3.95 3.95 2d7pA17 SER 111 HB3 0.00 -0.02 -0.05 -0.04 3.93 3.82 2d7pA17 GLY 112 H 0.00 0.17 0.02 -0.55 8.43 8.08 2d7pA17 GLY 112 HA2 0.00 0.16 0.37 -0.51 4.01 4.02 2d7pA17 GLY 112 HA3 0.00 0.08 0.14 -0.51 4.01 3.72