============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 10 1.000 -0.874 3.959 1.749 -99.200 -91.000 TYR 16 0.840 4.020 -10.034 1.364 -99.200 -91.000 PHE 26 1.000 4.640 -5.268 -0.984 -99.200 -91.000 TRP 42 1.040 -6.067 -10.299 4.285 -99.200 -91.000 TRP6 42 1.020 -4.234 -11.218 3.140 -99.200 -91.000 TRP 43 1.040 -5.639 -1.962 3.349 -99.200 -91.000 TRP6 43 1.020 -4.299 -0.066 3.707 -99.200 -91.000 TRP 44 1.040 -7.872 -5.211 -5.968 -99.200 -91.000 TRP6 44 1.020 -7.792 -7.543 -6.232 -99.200 -91.000 TYR 53 0.840 -7.990 -9.042 -1.984 -99.200 -91.000 HIS 58 0.900 5.068 -6.984 4.954 -99.200 -91.000 HIS 62 0.900 9.778 7.687 5.221 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA17 GLY 1 HA2 -0.00 -0.15 0.18 -0.51 4.01 3.52 1x2pA17 GLY 1 HA3 0.00 -0.04 0.11 -0.51 4.01 3.57 1x2pA17 SER 2 H -0.00 -0.01 0.01 -0.55 8.46 7.92 1x2pA17 SER 2 HA -0.00 -0.11 0.37 -0.75 4.49 3.99 1x2pA17 SER 2 HB2 0.01 0.28 0.09 -0.04 3.95 4.29 1x2pA17 SER 2 HB3 0.00 0.17 -0.02 -0.04 3.93 4.05 1x2pA17 SER 3 H 0.00 0.05 0.05 -0.55 8.46 8.01 1x2pA17 SER 3 HA 0.00 0.13 0.49 -0.75 4.49 4.35 1x2pA17 SER 3 HB2 0.00 -0.02 0.09 -0.04 3.95 3.98 1x2pA17 SER 3 HB3 0.00 -0.03 0.21 -0.04 3.93 4.07 1x2pA17 GLY 4 H 0.00 0.40 0.25 -0.55 8.43 8.54 1x2pA17 GLY 4 HA2 0.00 -0.04 0.30 -0.51 4.01 3.76 1x2pA17 GLY 4 HA3 0.00 0.07 0.92 -0.51 4.01 4.50 1x2pA17 SER 5 H 0.00 0.06 0.10 -0.55 8.46 8.07 1x2pA17 SER 5 HA 0.01 0.09 0.45 -0.75 4.49 4.29 1x2pA17 SER 5 HB2 0.01 -0.02 0.06 -0.04 3.95 3.96 1x2pA17 SER 5 HB3 0.01 0.01 0.01 -0.04 3.93 3.92 1x2pA17 SER 6 H 0.01 0.17 0.09 -0.55 8.46 8.19 1x2pA17 SER 6 HA 0.01 0.00 0.44 -0.75 4.49 4.19 1x2pA17 SER 6 HB2 0.01 -0.06 0.02 -0.04 3.95 3.88 1x2pA17 SER 6 HB3 0.01 0.27 -0.30 -0.04 3.93 3.87 1x2pA17 GLY 7 H 0.01 0.14 0.10 -0.55 8.43 8.14 1x2pA17 GLY 7 HA2 0.02 0.22 0.28 -0.51 4.01 4.03 1x2pA17 GLY 7 HA3 0.03 0.14 0.74 -0.51 4.01 4.41 1x2pA17 GLU 8 H 0.05 0.22 -0.05 -0.55 8.60 8.27 1x2pA17 GLU 8 HA 0.10 0.19 1.01 -0.75 4.29 4.84 1x2pA17 GLU 8 HB2 0.03 0.18 0.09 -0.04 2.09 2.35 1x2pA17 GLU 8 HB3 0.39 -0.03 0.01 -0.04 1.99 2.33 1x2pA17 GLU 8 HG2 0.24 -0.02 -0.04 -0.04 2.34 2.48 1x2pA17 GLU 8 HG3 0.12 0.02 0.05 -0.04 2.34 2.50 1x2pA17 GLU 9 H 0.08 0.18 0.03 -0.55 8.60 8.34 1x2pA17 GLU 9 HA 0.12 0.08 0.45 -0.75 4.29 4.18 1x2pA17 GLU 9 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1x2pA17 GLU 9 HB3 0.01 0.02 -0.05 -0.04 1.99 1.92 1x2pA17 GLU 9 HG2 0.04 0.02 -0.12 -0.04 2.34 2.25 1x2pA17 GLU 9 HG3 0.03 -0.00 -0.07 -0.04 2.34 2.26 1x2pA17 PHE 10 H 0.21 0.67 0.36 -0.55 8.34 9.03 1x2pA17 PHE 10 HA 0.03 0.15 0.85 -0.75 4.62 4.89 1x2pA17 PHE 10 HB2 0.04 0.18 0.04 -0.04 3.15 3.37 1x2pA17 PHE 10 HB3 0.01 -0.09 -0.08 -0.04 3.06 2.87 1x2pA17 PHE 10 HD2 0.07 0.01 -0.47 -0.04 7.28 6.86 1x2pA17 PHE 10 HE2 0.11 -0.02 -0.10 -0.04 7.38 7.34 1x2pA17 PHE 10 HZ 0.14 -0.00 -0.06 -0.04 7.32 7.36 1x2pA17 VAL 11 H 0.10 0.15 0.11 -0.55 8.24 8.05 1x2pA17 VAL 11 HA 0.02 0.43 0.93 -0.75 4.13 4.75 1x2pA17 VAL 11 HB 0.05 -0.07 0.00 -0.04 2.12 2.06 1x2pA17 VAL 11 HG13 0.04 -0.03 -0.17 -0.04 0.97 0.77 1x2pA17 VAL 11 HG23 0.01 0.06 -0.12 -0.04 0.95 0.86 1x2pA17 ALA 12 H -0.02 0.36 -0.01 -0.55 8.40 8.18 1x2pA17 ALA 12 HA -0.02 0.18 0.58 -0.75 4.34 4.33 1x2pA17 ALA 12 HB3 0.05 0.03 -0.14 -0.04 1.41 1.31 1x2pA17 ILE 13 H 0.09 0.74 0.46 -0.55 8.25 8.99 1x2pA17 ILE 13 HA 0.08 0.03 0.38 -0.75 4.18 3.91 1x2pA17 ILE 13 HB 0.05 -0.07 0.08 -0.04 1.89 1.91 1x2pA17 ILE 13 HG12 0.03 0.04 -0.24 -0.04 1.49 1.29 1x2pA17 ILE 13 HG13 0.13 -0.10 0.10 -0.04 1.21 1.31 1x2pA17 ILE 13 HG23 0.06 -0.01 -0.13 -0.04 0.93 0.81 1x2pA17 ILE 13 HD13 -0.02 0.02 -0.05 -0.04 0.88 0.78 1x2pA17 ALA 14 H 0.19 0.24 -0.33 -0.55 8.40 7.95 1x2pA17 ALA 14 HA 0.09 0.03 0.50 -0.75 4.34 4.21 1x2pA17 ALA 14 HB3 0.14 0.03 -0.10 -0.04 1.41 1.44 1x2pA17 ASP 15 H 0.07 0.13 0.19 -0.55 8.40 8.24 1x2pA17 ASP 15 HA 0.09 -0.05 0.41 -0.75 4.63 4.33 1x2pA17 ASP 15 HB2 0.02 -0.13 0.28 -0.04 2.71 2.84 1x2pA17 ASP 15 HB3 0.01 0.02 0.19 -0.04 2.70 2.88 1x2pA17 TYR 16 H -0.23 0.52 0.34 -0.55 8.29 8.37 1x2pA17 TYR 16 HA -0.40 0.19 0.87 -0.75 4.56 4.46 1x2pA17 TYR 16 HB2 -1.04 0.11 -0.08 -0.04 3.06 2.01 1x2pA17 TYR 16 HB3 -1.54 -0.10 0.09 -0.04 2.98 1.40 1x2pA17 TYR 16 HD2 -0.74 0.08 0.06 -0.04 7.15 6.51 1x2pA17 TYR 16 HE2 -0.03 0.01 -0.02 -0.04 6.85 6.77 1x2pA17 ALA 17 H -0.81 0.23 0.08 -0.55 8.40 7.36 1x2pA17 ALA 17 HA -0.53 0.14 0.95 -0.75 4.34 4.14 1x2pA17 ALA 17 HB3 -0.24 0.02 -0.02 -0.04 1.41 1.13 1x2pA17 ALA 18 H -0.53 0.13 -0.01 -0.55 8.40 7.44 1x2pA17 ALA 18 HA -0.34 -0.05 0.34 -0.75 4.34 3.54 1x2pA17 ALA 18 HB3 -0.08 0.07 -0.10 -0.04 1.41 1.25 1x2pA17 THR 19 H 0.03 0.05 0.24 -0.55 8.28 8.05 1x2pA17 THR 19 HA -0.04 0.16 0.58 -0.75 4.39 4.33 1x2pA17 THR 19 HB 0.11 -0.06 0.17 -0.04 4.32 4.51 1x2pA17 THR 19 HG23 0.06 -0.01 -0.09 -0.04 1.22 1.14 1x2pA17 ASP 20 H 0.06 -0.04 -0.10 -0.55 8.40 7.78 1x2pA17 ASP 20 HA 0.02 0.33 0.93 -0.75 4.63 5.15 1x2pA17 ASP 20 HB2 0.08 -0.01 -0.01 -0.04 2.71 2.73 1x2pA17 ASP 20 HB3 0.05 -0.19 0.05 -0.04 2.70 2.56 1x2pA17 GLU 21 H 0.02 0.19 0.09 -0.55 8.60 8.36 1x2pA17 GLU 21 HA 0.01 0.25 0.79 -0.75 4.29 4.59 1x2pA17 GLU 21 HB2 0.02 0.05 0.19 -0.04 2.09 2.30 1x2pA17 GLU 21 HB3 0.01 0.03 0.05 -0.04 1.99 2.04 1x2pA17 GLU 21 HG2 0.02 -0.07 -0.02 -0.04 2.34 2.23 1x2pA17 GLU 21 HG3 0.02 0.03 -0.01 -0.04 2.34 2.35 1x2pA17 THR 22 H 0.06 -0.01 -0.47 -0.55 8.28 7.31 1x2pA17 THR 22 HA 0.08 0.28 0.86 -0.75 4.39 4.86 1x2pA17 THR 22 HB 0.13 0.02 0.19 -0.04 4.32 4.61 1x2pA17 THR 22 HG23 0.05 0.00 -0.27 -0.04 1.22 0.97 1x2pA17 GLN 23 H 0.08 0.29 -0.15 -0.55 8.47 8.14 1x2pA17 GLN 23 HA 0.21 0.33 0.94 -0.75 4.36 5.08 1x2pA17 GLN 23 HB2 0.16 -0.08 -0.03 -0.04 2.15 2.16 1x2pA17 GLN 23 HB3 0.36 0.07 0.12 -0.04 2.02 2.53 1x2pA17 GLN 23 HG2 0.45 0.18 -0.03 -0.04 2.40 2.96 1x2pA17 GLN 23 HG3 0.21 -0.19 -0.60 -0.04 2.39 1.77 1x2pA17 GLN 23 HE21 0.26 0.06 0.06 -0.04 6.97 7.31 1x2pA17 GLN 23 HE22 0.16 -0.23 0.01 -0.04 7.69 7.59 1x2pA17 LEU 24 H 0.23 0.36 0.12 -0.55 8.37 8.54 1x2pA17 LEU 24 HA 0.06 0.18 0.86 -0.75 4.35 4.70 1x2pA17 LEU 24 HB2 0.19 0.02 -0.13 -0.04 1.64 1.69 1x2pA17 LEU 24 HB3 0.20 0.04 -0.20 -0.04 1.64 1.64 1x2pA17 LEU 24 HG -0.07 -0.06 -0.39 -0.04 1.64 1.07 1x2pA17 LEU 24 HD13 -0.08 0.00 -0.37 -0.04 0.93 0.44 1x2pA17 LEU 24 HD23 -0.01 0.04 -0.22 -0.04 0.89 0.65 1x2pA17 SER 25 H 0.01 0.22 0.13 -0.55 8.46 8.27 1x2pA17 SER 25 HA -0.38 0.14 0.89 -0.75 4.49 4.38 1x2pA17 SER 25 HB2 -0.20 0.15 0.08 -0.04 3.95 3.94 1x2pA17 SER 25 HB3 -0.24 -0.19 0.07 -0.04 3.93 3.54 1x2pA17 PHE 26 H -0.82 0.22 0.21 -0.55 8.34 7.40 1x2pA17 PHE 26 HA 0.01 0.20 0.79 -0.75 4.62 4.86 1x2pA17 PHE 26 HB2 0.03 -0.00 0.03 -0.04 3.15 3.16 1x2pA17 PHE 26 HB3 0.03 0.05 -0.16 -0.04 3.06 2.93 1x2pA17 PHE 26 HD2 0.04 -0.03 -0.45 -0.04 7.28 6.80 1x2pA17 PHE 26 HE2 -0.01 0.07 -0.09 -0.04 7.38 7.30 1x2pA17 PHE 26 HZ -0.23 -0.05 -0.05 -0.04 7.32 6.95 1x2pA17 LEU 27 H 0.21 0.20 0.17 -0.55 8.37 8.41 1x2pA17 LEU 27 HA 0.08 0.10 1.03 -0.75 4.35 4.81 1x2pA17 LEU 27 HB2 0.03 0.06 0.07 -0.04 1.64 1.75 1x2pA17 LEU 27 HB3 0.05 -0.02 0.03 -0.04 1.64 1.66 1x2pA17 LEU 27 HG 0.05 0.04 -0.33 -0.04 1.64 1.36 1x2pA17 LEU 27 HD13 0.03 -0.01 0.05 -0.04 0.93 0.96 1x2pA17 LEU 27 HD23 0.02 0.00 -0.01 -0.04 0.89 0.86 1x2pA17 ARG 28 H 0.08 0.04 0.09 -0.55 8.46 8.13 1x2pA17 ARG 28 HA 0.12 0.13 0.09 -0.75 4.34 3.93 1x2pA17 ARG 28 HB2 0.07 -0.28 0.16 -0.04 1.90 1.81 1x2pA17 ARG 28 HB3 0.04 -0.01 0.13 -0.04 1.80 1.91 1x2pA17 ARG 28 HG2 0.04 0.13 -0.21 -0.04 1.67 1.60 1x2pA17 ARG 28 HG3 0.06 0.24 -0.44 -0.04 1.67 1.49 1x2pA17 ARG 28 HD2 0.03 0.09 0.02 -0.04 3.22 3.32 1x2pA17 ARG 28 HD3 0.02 -0.10 0.02 -0.04 3.22 3.12 1x2pA17 GLY 29 H 0.06 0.37 0.24 -0.55 8.43 8.55 1x2pA17 GLY 29 HA2 0.01 0.00 0.34 -0.51 4.01 3.85 1x2pA17 GLY 29 HA3 0.01 0.16 0.79 -0.51 4.01 4.46 1x2pA17 GLU 30 H 0.06 0.79 -0.16 -0.55 8.60 8.75 1x2pA17 GLU 30 HA 0.03 -0.01 0.36 -0.75 4.29 3.92 1x2pA17 GLU 30 HB2 0.14 0.04 0.19 -0.04 2.09 2.42 1x2pA17 GLU 30 HB3 0.07 0.03 -0.07 -0.04 1.99 1.98 1x2pA17 GLU 30 HG2 0.05 0.06 0.10 -0.04 2.34 2.51 1x2pA17 GLU 30 HG3 0.09 0.02 0.16 -0.04 2.34 2.57 1x2pA17 LYS 31 H 0.01 0.06 0.20 -0.55 8.42 8.14 1x2pA17 LYS 31 HA 0.01 0.36 0.75 -0.75 4.32 4.68 1x2pA17 LYS 31 HB2 0.01 -0.07 0.21 -0.04 1.87 1.98 1x2pA17 LYS 31 HB3 0.02 -0.01 0.04 -0.04 1.79 1.79 1x2pA17 LYS 31 HG2 0.01 0.03 0.09 -0.04 1.46 1.55 1x2pA17 LYS 31 HG3 0.01 -0.04 0.05 -0.04 1.46 1.44 1x2pA17 LYS 31 HD2 0.01 -0.05 -0.05 -0.04 1.69 1.56 1x2pA17 LYS 31 HD3 0.01 0.08 -0.11 -0.04 1.68 1.63 1x2pA17 LYS 31 HE2 0.00 0.10 -0.04 -0.04 2.99 3.01 1x2pA17 LYS 31 HE3 0.00 -0.04 -0.02 -0.04 2.99 2.89 1x2pA17 ILE 32 H -0.01 0.72 0.35 -0.55 8.25 8.76 1x2pA17 ILE 32 HA -0.05 0.09 0.74 -0.75 4.18 4.22 1x2pA17 ILE 32 HB -0.14 -0.04 -0.09 -0.04 1.89 1.58 1x2pA17 ILE 32 HG12 -0.24 0.34 -0.18 -0.04 1.49 1.37 1x2pA17 ILE 32 HG13 -0.89 -0.06 -0.20 -0.04 1.21 0.02 1x2pA17 ILE 32 HG23 -0.17 -0.00 -0.22 -0.04 0.93 0.49 1x2pA17 ILE 32 HD13 -0.24 -0.02 -0.26 -0.04 0.88 0.32 1x2pA17 LEU 33 H -0.01 0.24 0.17 -0.55 8.37 8.23 1x2pA17 LEU 33 HA 0.07 0.14 0.61 -0.75 4.35 4.42 1x2pA17 LEU 33 HB2 0.01 0.10 0.16 -0.04 1.64 1.88 1x2pA17 LEU 33 HB3 0.01 -0.04 0.14 -0.04 1.64 1.71 1x2pA17 LEU 33 HG 0.02 0.07 -0.02 -0.04 1.64 1.67 1x2pA17 LEU 33 HD13 0.04 0.01 -0.19 -0.04 0.93 0.75 1x2pA17 LEU 33 HD23 0.04 -0.01 -0.17 -0.04 0.89 0.70 1x2pA17 ILE 34 H 0.09 0.76 0.19 -0.55 8.25 8.74 1x2pA17 ILE 34 HA 0.02 0.11 0.68 -0.75 4.18 4.23 1x2pA17 ILE 34 HB -0.09 -0.01 0.21 -0.04 1.89 1.96 1x2pA17 ILE 34 HG12 0.01 0.22 -0.06 -0.04 1.49 1.62 1x2pA17 ILE 34 HG13 -0.52 -0.03 -0.11 -0.04 1.21 0.50 1x2pA17 ILE 34 HG23 -0.28 0.02 -0.20 -0.04 0.93 0.43 1x2pA17 ILE 34 HD13 0.09 -0.03 -0.33 -0.04 0.88 0.58 1x2pA17 LEU 35 H 0.03 0.32 0.18 -0.55 8.37 8.34 1x2pA17 LEU 35 HA 0.05 -0.04 0.34 -0.75 4.35 3.95 1x2pA17 LEU 35 HB2 0.24 0.21 0.14 -0.04 1.64 2.19 1x2pA17 LEU 35 HB3 0.25 -0.04 -0.01 -0.04 1.64 1.81 1x2pA17 LEU 35 HG 0.10 0.02 -0.04 -0.04 1.64 1.68 1x2pA17 LEU 35 HD13 0.02 -0.01 -0.08 -0.04 0.93 0.81 1x2pA17 LEU 35 HD23 0.14 0.02 -0.12 -0.04 0.89 0.89 1x2pA17 ARG 36 H 0.20 0.40 0.20 -0.55 8.46 8.70 1x2pA17 ARG 36 HA -0.05 0.28 0.85 -0.75 4.34 4.67 1x2pA17 ARG 36 HB2 0.05 -0.05 0.02 -0.04 1.90 1.88 1x2pA17 ARG 36 HB3 -0.02 -0.07 0.07 -0.04 1.80 1.74 1x2pA17 ARG 36 HG2 -0.02 0.08 -0.04 -0.04 1.67 1.64 1x2pA17 ARG 36 HG3 0.05 -0.04 -0.55 -0.04 1.67 1.08 1x2pA17 ARG 36 HD2 -0.12 -0.04 -0.05 -0.04 3.22 2.96 1x2pA17 ARG 36 HD3 -0.06 0.01 -0.04 -0.04 3.22 3.08 1x2pA17 GLN 37 H -0.10 0.22 0.00 -0.55 8.47 8.04 1x2pA17 GLN 37 HA -0.09 0.06 1.05 -0.75 4.36 4.62 1x2pA17 GLN 37 HB2 -0.39 -0.02 0.09 -0.04 2.15 1.79 1x2pA17 GLN 37 HB3 -0.53 0.22 0.13 -0.04 2.02 1.79 1x2pA17 GLN 37 HG2 -3.14 0.02 -0.08 -0.04 2.40 -0.84 1x2pA17 GLN 37 HG3 -1.00 0.08 -0.31 -0.04 2.39 1.13 1x2pA17 GLN 37 HE21 -1.83 0.00 -0.09 -0.04 6.97 5.02 1x2pA17 GLN 37 HE22 -0.58 0.00 -0.08 -0.04 7.69 6.99 1x2pA17 THR 38 H 0.19 0.07 -0.04 -0.55 8.28 7.95 1x2pA17 THR 38 HA 0.07 0.03 0.37 -0.75 4.39 4.10 1x2pA17 THR 38 HB 0.16 0.01 0.04 -0.04 4.32 4.49 1x2pA17 THR 38 HG23 0.16 -0.00 0.00 -0.04 1.22 1.34 1x2pA17 THR 39 H 0.33 0.34 -0.20 -0.55 8.28 8.19 1x2pA17 THR 39 HA 0.15 0.25 0.86 -0.75 4.39 4.89 1x2pA17 THR 39 HB 0.21 -0.12 0.20 -0.04 4.32 4.56 1x2pA17 THR 39 HG23 0.14 0.00 -0.22 -0.04 1.22 1.10 1x2pA17 ALA 40 H 0.18 0.15 0.15 -0.55 8.40 8.33 1x2pA17 ALA 40 HA 0.48 0.25 0.72 -0.75 4.34 5.03 1x2pA17 ALA 40 HB3 0.14 0.02 0.10 -0.04 1.41 1.63 1x2pA17 ASP 41 H 0.23 -0.15 -0.21 -0.55 8.40 7.73 1x2pA17 ASP 41 HA -0.17 0.33 1.03 -0.75 4.63 5.07 1x2pA17 ASP 41 HB2 0.18 -0.06 0.07 -0.04 2.71 2.85 1x2pA17 ASP 41 HB3 -0.18 0.01 0.01 -0.04 2.70 2.49 1x2pA17 TRP 42 H 0.38 -0.05 0.01 -0.55 7.97 7.76 1x2pA17 TRP 42 HA 0.07 0.22 0.97 -0.75 4.62 5.12 1x2pA17 TRP 42 HB2 0.06 -0.07 0.07 -0.04 3.23 3.24 1x2pA17 TRP 42 HB3 0.07 0.07 -0.05 -0.04 3.23 3.27 1x2pA17 TRP 42 HD1 -0.01 -0.06 -0.08 -0.04 7.22 7.03 1x2pA17 TRP 42 HE1 -0.03 0.02 -0.06 -0.04 10.20 10.09 1x2pA17 TRP 42 HE3 0.11 0.06 -0.22 -0.04 7.59 7.50 1x2pA17 TRP 42 HZ2 -0.00 0.01 -0.04 -0.04 7.44 7.36 1x2pA17 TRP 42 HZ3 0.09 0.02 -0.15 -0.04 7.13 7.06 1x2pA17 TRP 42 HH2 0.05 -0.03 -0.05 -0.04 7.19 7.12 1x2pA17 TRP 43 H 0.43 1.12 0.36 -0.55 7.97 9.33 1x2pA17 TRP 43 HA 0.24 0.07 1.00 -0.75 4.62 5.17 1x2pA17 TRP 43 HB2 0.01 0.05 -0.12 -0.04 3.23 3.13 1x2pA17 TRP 43 HB3 0.01 0.07 -0.03 -0.04 3.23 3.24 1x2pA17 TRP 43 HD1 0.10 0.08 -0.93 -0.04 7.22 6.42 1x2pA17 TRP 43 HE1 -0.01 -0.01 -0.12 -0.04 10.20 10.02 1x2pA17 TRP 43 HE3 -0.35 -0.03 -0.15 -0.04 7.59 7.03 1x2pA17 TRP 43 HZ2 -0.05 0.02 -0.05 -0.04 7.44 7.31 1x2pA17 TRP 43 HZ3 -1.12 -0.03 -0.13 -0.04 7.13 5.81 1x2pA17 TRP 43 HH2 -0.12 -0.00 -0.07 -0.04 7.19 6.95 1x2pA17 TRP 44 H 0.37 0.64 0.25 -0.55 7.97 8.67 1x2pA17 TRP 44 HA -0.14 0.11 0.99 -0.75 4.62 4.83 1x2pA17 TRP 44 HB2 -0.26 -0.06 0.01 -0.04 3.23 2.87 1x2pA17 TRP 44 HB3 -0.08 -0.13 0.19 -0.04 3.23 3.17 1x2pA17 TRP 44 HD1 -0.08 -0.13 -0.06 -0.04 7.22 6.91 1x2pA17 TRP 44 HE1 -0.07 0.00 -0.08 -0.04 10.20 10.01 1x2pA17 TRP 44 HE3 -2.54 -0.07 -0.11 -0.04 7.59 4.83 1x2pA17 TRP 44 HZ2 -0.07 0.01 -0.11 -0.04 7.44 7.24 1x2pA17 TRP 44 HZ3 -0.26 -0.03 -0.10 -0.04 7.13 6.71 1x2pA17 TRP 44 HH2 -0.04 0.03 -0.09 -0.04 7.19 7.05 1x2pA17 GLY 45 H -0.28 0.25 0.31 -0.55 8.43 8.16 1x2pA17 GLY 45 HA2 -0.08 0.22 1.03 -0.51 4.01 4.67 1x2pA17 GLY 45 HA3 -0.09 -0.06 0.28 -0.51 4.01 3.63 1x2pA17 GLU 46 H -0.09 0.35 0.26 -0.55 8.60 8.57 1x2pA17 GLU 46 HA -0.21 -0.01 0.89 -0.75 4.29 4.21 1x2pA17 GLU 46 HB2 -0.10 0.01 -0.05 -0.04 2.09 1.91 1x2pA17 GLU 46 HB3 -0.04 -0.07 0.13 -0.04 1.99 1.97 1x2pA17 GLU 46 HG2 -0.03 0.20 -0.13 -0.04 2.34 2.34 1x2pA17 GLU 46 HG3 -0.04 0.08 0.15 -0.04 2.34 2.49 1x2pA17 ARG 47 H -0.07 0.11 -0.13 -0.55 8.46 7.83 1x2pA17 ARG 47 HA 0.00 0.19 0.78 -0.75 4.34 4.55 1x2pA17 ARG 47 HB2 -0.01 -0.04 -0.04 -0.04 1.90 1.78 1x2pA17 ARG 47 HB3 0.02 -0.02 0.13 -0.04 1.80 1.88 1x2pA17 ARG 47 HG2 0.05 -0.00 -0.17 -0.04 1.67 1.51 1x2pA17 ARG 47 HG3 0.07 -0.07 -0.12 -0.04 1.67 1.51 1x2pA17 ARG 47 HD2 0.11 0.19 -0.01 -0.04 3.22 3.47 1x2pA17 ARG 47 HD3 0.05 -0.03 0.07 -0.04 3.22 3.27 1x2pA17 ALA 48 H 0.01 0.14 0.15 -0.55 8.40 8.15 1x2pA17 ALA 48 HA 0.01 0.07 0.47 -0.75 4.34 4.13 1x2pA17 ALA 48 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1x2pA17 GLY 49 H 0.01 0.21 0.31 -0.55 8.43 8.40 1x2pA17 GLY 49 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1x2pA17 GLY 49 HA3 0.01 0.02 0.39 -0.51 4.01 3.93 1x2pA17 CYS 50 H -0.01 0.26 -1.15 -0.55 8.50 7.06 1x2pA17 CYS 50 HA -0.01 0.24 0.87 -0.75 4.58 4.93 1x2pA17 CYS 50 HB2 -0.01 -0.07 -0.22 -0.04 2.97 2.63 1x2pA17 CYS 50 HB3 -0.03 -0.08 -0.14 -0.04 2.97 2.68 1x2pA17 CYS 51 H -0.05 0.27 0.04 -0.55 8.50 8.21 1x2pA17 CYS 51 HA -0.25 0.09 0.88 -0.75 4.58 4.54 1x2pA17 CYS 51 HB2 0.06 -0.02 0.08 -0.04 2.97 3.06 1x2pA17 CYS 51 HB3 -0.02 0.06 0.07 -0.04 2.97 3.03 1x2pA17 GLY 52 H -0.55 0.35 0.09 -0.55 8.43 7.78 1x2pA17 GLY 52 HA2 -0.46 0.17 0.61 -0.51 4.01 3.82 1x2pA17 GLY 52 HA3 -0.19 -0.01 0.06 -0.51 4.01 3.36 1x2pA17 TYR 53 H 0.11 0.33 0.13 -0.55 8.29 8.32 1x2pA17 TYR 53 HA 0.05 0.12 0.97 -0.75 4.56 4.96 1x2pA17 TYR 53 HB2 0.18 0.16 0.25 -0.04 3.06 3.61 1x2pA17 TYR 53 HB3 0.42 -0.02 -0.01 -0.04 2.98 3.32 1x2pA17 TYR 53 HD2 0.48 0.12 -0.09 -0.04 7.15 7.62 1x2pA17 TYR 53 HE2 0.26 -0.02 -0.14 -0.04 6.85 6.91 1x2pA17 ILE 54 H 0.43 1.15 0.52 -0.55 8.25 9.80 1x2pA17 ILE 54 HA 0.25 0.14 0.99 -0.75 4.18 4.81 1x2pA17 ILE 54 HB 0.08 0.10 0.01 -0.04 1.89 2.04 1x2pA17 ILE 54 HG12 0.06 -0.18 -0.06 -0.04 1.49 1.27 1x2pA17 ILE 54 HG13 0.24 0.03 -0.13 -0.04 1.21 1.31 1x2pA17 ILE 54 HG23 0.25 -0.01 -0.13 -0.04 0.93 1.00 1x2pA17 ILE 54 HD13 0.03 0.02 -0.22 -0.04 0.88 0.67 1x2pA17 PRO 55 HA -0.70 0.20 0.67 -0.51 4.44 4.10 1x2pA17 PRO 55 HB2 -0.51 -0.01 0.01 -0.04 2.28 1.73 1x2pA17 PRO 55 HB3 -0.82 0.06 0.11 -0.04 2.02 1.33 1x2pA17 PRO 55 HG2 -0.30 -0.04 0.06 -0.04 2.03 1.72 1x2pA17 PRO 55 HG3 -0.56 0.06 0.07 -0.04 2.03 1.56 1x2pA17 PRO 55 HD2 -0.04 0.09 0.21 -0.04 3.68 3.90 1x2pA17 PRO 55 HD3 -0.07 0.16 0.25 -0.04 3.65 3.95 1x2pA17 ALA 56 H -0.66 0.43 0.21 -0.55 8.40 7.83 1x2pA17 ALA 56 HA -1.27 0.13 0.86 -0.75 4.34 3.30 1x2pA17 ALA 56 HB3 -1.17 0.01 -0.08 -0.04 1.41 0.13 1x2pA17 ASN 57 H -0.46 -0.01 -0.05 -0.55 8.53 7.46 1x2pA17 ASN 57 HA -0.28 0.15 0.38 -0.75 4.76 4.26 1x2pA17 ASN 57 HB2 -0.35 0.16 -0.29 -0.04 2.88 2.35 1x2pA17 ASN 57 HB3 -0.41 -0.07 -0.12 -0.04 2.79 2.15 1x2pA17 ASN 57 HD21 -0.29 -0.05 -0.06 -0.04 7.03 6.59 1x2pA17 ASN 57 HD22 -0.17 -0.00 -0.02 -0.04 7.74 7.51 1x2pA17 HIS 58 H -0.24 0.08 0.00 -0.55 8.41 7.71 1x2pA17 HIS 58 HA -0.05 0.14 0.41 -0.75 4.63 4.37 1x2pA17 HIS 58 HB2 -0.14 -0.03 0.07 -0.04 3.26 3.12 1x2pA17 HIS 58 HB3 0.23 0.02 -0.01 -0.04 3.20 3.40 1x2pA17 HIS 58 HD2 -0.67 -0.04 0.00 -0.04 6.97 6.23 1x2pA17 HIS 58 HE1 0.05 0.04 -0.03 -0.04 7.75 7.76 1x2pA17 VAL 59 H -0.17 -0.08 -0.30 -0.55 8.24 7.14 1x2pA17 VAL 59 HA 0.02 0.23 0.95 -0.75 4.13 4.58 1x2pA17 VAL 59 HB 0.11 0.01 -0.14 -0.04 2.12 2.06 1x2pA17 VAL 59 HG13 -0.29 -0.02 -0.31 -0.04 0.97 0.31 1x2pA17 VAL 59 HG23 -0.29 0.02 -0.05 -0.04 0.95 0.58 1x2pA17 GLY 60 H 0.21 0.46 0.20 -0.55 8.43 8.75 1x2pA17 GLY 60 HA2 0.41 -0.07 0.33 -0.51 4.01 4.18 1x2pA17 GLY 60 HA3 0.14 0.20 0.63 -0.51 4.01 4.47 1x2pA17 LYS 61 H 0.02 0.07 0.13 -0.55 8.42 8.09 1x2pA17 LYS 61 HA -0.05 -0.03 0.39 -0.75 4.32 3.87 1x2pA17 LYS 61 HB2 -0.15 0.01 0.12 -0.04 1.87 1.81 1x2pA17 LYS 61 HB3 -0.07 -0.05 0.16 -0.04 1.79 1.79 1x2pA17 LYS 61 HG2 -0.13 0.24 -0.40 -0.04 1.46 1.12 1x2pA17 LYS 61 HG3 -0.08 -0.03 -0.05 -0.04 1.46 1.27 1x2pA17 LYS 61 HD2 0.00 -0.16 -0.01 -0.04 1.69 1.48 1x2pA17 LYS 61 HD3 -0.02 0.03 -0.22 -0.04 1.68 1.42 1x2pA17 LYS 61 HE2 -0.02 0.02 -0.03 -0.04 2.99 2.92 1x2pA17 LYS 61 HE3 0.02 -0.04 0.01 -0.04 2.99 2.94 1x2pA17 HIS 62 H -0.14 0.02 0.19 -0.55 8.41 7.94 1x2pA17 HIS 62 HA 0.01 0.16 0.67 -0.75 4.63 4.72 1x2pA17 HIS 62 HB2 0.00 0.06 0.05 -0.04 3.26 3.34 1x2pA17 HIS 62 HB3 0.00 0.01 0.08 -0.04 3.20 3.25 1x2pA17 HIS 62 HD2 -0.02 -0.03 0.06 -0.04 6.97 6.94 1x2pA17 HIS 62 HE1 -0.01 0.01 -0.04 -0.04 7.75 7.68 1x2pA17 SER 63 H 0.07 0.21 0.23 -0.55 8.46 8.43 1x2pA17 SER 63 HA -0.02 0.22 0.97 -0.75 4.49 4.91 1x2pA17 SER 63 HB2 0.01 -0.02 0.04 -0.04 3.95 3.94 1x2pA17 SER 63 HB3 0.00 -0.01 -0.03 -0.04 3.93 3.85 1x2pA17 GLY 64 H 0.02 0.33 0.17 -0.55 8.43 8.40 1x2pA17 GLY 64 HA2 0.03 0.04 0.47 -0.51 4.01 4.04 1x2pA17 GLY 64 HA3 0.04 0.09 0.32 -0.51 4.01 3.94 1x2pA17 PRO 65 HA 0.01 0.01 0.50 -0.51 4.44 4.44 1x2pA17 PRO 65 HB2 0.01 0.02 -0.01 -0.04 2.28 2.26 1x2pA17 PRO 65 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1x2pA17 PRO 65 HG2 0.01 0.04 0.08 -0.04 2.03 2.12 1x2pA17 PRO 65 HG3 0.01 0.02 0.08 -0.04 2.03 2.10 1x2pA17 PRO 65 HD2 0.02 0.14 0.21 -0.04 3.68 4.01 1x2pA17 PRO 65 HD3 0.02 0.11 0.21 -0.04 3.65 3.95 1x2pA17 SER 66 H 0.01 0.01 0.08 -0.55 8.46 8.01 1x2pA17 SER 66 HA 0.00 -0.11 0.41 -0.75 4.49 4.04 1x2pA17 SER 66 HB2 0.01 -0.04 -0.41 -0.04 3.95 3.47 1x2pA17 SER 66 HB3 0.01 0.11 0.26 -0.04 3.93 4.26 1x2pA17 SER 67 H 0.00 -0.01 0.06 -0.55 8.46 7.96 1x2pA17 SER 67 HA -0.00 -0.11 0.39 -0.75 4.49 4.02 1x2pA17 SER 67 HB2 0.01 0.25 -0.23 -0.04 3.95 3.94 1x2pA17 SER 67 HB3 0.00 0.02 -0.00 -0.04 3.93 3.90 1x2pA17 GLY 68 H -0.01 0.02 0.02 -0.55 8.43 7.91 1x2pA17 GLY 68 HA2 -0.03 0.09 0.15 -0.51 4.01 3.70 1x2pA17 GLY 68 HA3 -0.02 0.25 0.43 -0.51 4.01 4.17