============================================================================= 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 -1.050 3.845 1.538 -99.200 -91.000 TYR 16 0.840 3.872 -10.126 1.466 -99.200 -91.000 PHE 26 1.000 4.500 -5.108 -0.942 -99.200 -91.000 TRP 42 1.040 -5.993 -10.282 4.524 -99.200 -91.000 TRP6 42 1.020 -4.100 -11.226 3.504 -99.200 -91.000 TRP 43 1.040 -5.666 -1.986 3.429 -99.200 -91.000 TRP6 43 1.020 -4.310 -0.098 3.762 -99.200 -91.000 TRP 44 1.040 -7.754 -4.793 -5.951 -99.200 -91.000 TRP6 44 1.020 -7.721 -7.050 -6.597 -99.200 -91.000 TYR 53 0.840 -8.009 -9.043 -2.295 -99.200 -91.000 HIS 58 0.900 4.023 -7.342 5.185 -99.200 -91.000 HIS 62 0.900 1.918 8.596 10.117 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA3 GLY 1 HA2 0.00 -0.08 0.20 -0.51 4.01 3.63 1x2pA3 GLY 1 HA3 0.00 -0.04 0.15 -0.51 4.01 3.62 1x2pA3 SER 2 H 0.01 0.07 0.08 -0.55 8.46 8.07 1x2pA3 SER 2 HA 0.01 0.15 0.73 -0.75 4.49 4.63 1x2pA3 SER 2 HB2 0.01 0.02 0.05 -0.04 3.95 3.99 1x2pA3 SER 2 HB3 0.01 -0.01 0.04 -0.04 3.93 3.93 1x2pA3 SER 3 H 0.00 0.15 0.15 -0.55 8.46 8.22 1x2pA3 SER 3 HA 0.00 0.12 0.81 -0.75 4.49 4.68 1x2pA3 SER 3 HB2 0.00 0.04 0.05 -0.04 3.95 4.00 1x2pA3 SER 3 HB3 0.00 -0.00 0.15 -0.04 3.93 4.04 1x2pA3 GLY 4 H 0.00 0.10 0.05 -0.55 8.43 8.04 1x2pA3 GLY 4 HA2 0.00 -0.04 0.38 -0.51 4.01 3.85 1x2pA3 GLY 4 HA3 0.00 0.20 0.80 -0.51 4.01 4.51 1x2pA3 SER 5 H 0.01 0.14 0.17 -0.55 8.46 8.23 1x2pA3 SER 5 HA 0.01 0.25 0.95 -0.75 4.49 4.94 1x2pA3 SER 5 HB2 0.01 -0.01 -0.02 -0.04 3.95 3.89 1x2pA3 SER 5 HB3 0.01 -0.00 0.03 -0.04 3.93 3.93 1x2pA3 SER 6 H 0.02 0.21 -0.00 -0.55 8.46 8.13 1x2pA3 SER 6 HA 0.01 0.09 0.63 -0.75 4.49 4.46 1x2pA3 SER 6 HB2 0.01 0.02 -0.35 -0.04 3.95 3.59 1x2pA3 SER 6 HB3 0.02 -0.00 0.08 -0.04 3.93 3.99 1x2pA3 GLY 7 H 0.02 0.28 0.13 -0.55 8.43 8.32 1x2pA3 GLY 7 HA2 0.03 0.21 0.29 -0.51 4.01 4.02 1x2pA3 GLY 7 HA3 0.03 0.05 0.33 -0.51 4.01 3.91 1x2pA3 GLU 8 H 0.05 0.19 -0.10 -0.55 8.60 8.20 1x2pA3 GLU 8 HA 0.09 0.20 1.04 -0.75 4.29 4.86 1x2pA3 GLU 8 HB2 0.05 0.22 0.07 -0.04 2.09 2.39 1x2pA3 GLU 8 HB3 0.42 -0.03 -0.06 -0.04 1.99 2.28 1x2pA3 GLU 8 HG2 0.23 0.01 -0.01 -0.04 2.34 2.53 1x2pA3 GLU 8 HG3 0.08 0.06 0.02 -0.04 2.34 2.45 1x2pA3 GLU 9 H 0.07 0.17 0.11 -0.55 8.60 8.40 1x2pA3 GLU 9 HA 0.11 0.17 0.65 -0.75 4.29 4.47 1x2pA3 GLU 9 HB2 0.01 -0.03 0.12 -0.04 2.09 2.15 1x2pA3 GLU 9 HB3 -0.01 0.03 -0.05 -0.04 1.99 1.92 1x2pA3 GLU 9 HG2 0.03 0.05 -0.13 -0.04 2.34 2.25 1x2pA3 GLU 9 HG3 0.02 -0.03 -0.10 -0.04 2.34 2.20 1x2pA3 PHE 10 H 0.19 0.89 0.41 -0.55 8.34 9.28 1x2pA3 PHE 10 HA -0.01 0.17 0.86 -0.75 4.62 4.88 1x2pA3 PHE 10 HB2 0.01 0.13 -0.04 -0.04 3.15 3.21 1x2pA3 PHE 10 HB3 -0.01 -0.08 -0.05 -0.04 3.06 2.88 1x2pA3 PHE 10 HD2 0.06 -0.06 -0.47 -0.04 7.28 6.77 1x2pA3 PHE 10 HE2 0.12 -0.03 -0.10 -0.04 7.38 7.33 1x2pA3 PHE 10 HZ 0.10 -0.00 -0.07 -0.04 7.32 7.31 1x2pA3 VAL 11 H 0.07 0.20 0.17 -0.55 8.24 8.13 1x2pA3 VAL 11 HA -0.01 0.44 0.95 -0.75 4.13 4.76 1x2pA3 VAL 11 HB -0.03 -0.00 0.06 -0.04 2.12 2.11 1x2pA3 VAL 11 HG13 0.00 -0.05 -0.13 -0.04 0.97 0.75 1x2pA3 VAL 11 HG23 -0.02 0.07 -0.13 -0.04 0.95 0.83 1x2pA3 ALA 12 H -0.03 0.30 0.04 -0.55 8.40 8.16 1x2pA3 ALA 12 HA -0.02 0.19 0.58 -0.75 4.34 4.33 1x2pA3 ALA 12 HB3 0.11 0.02 -0.18 -0.04 1.41 1.32 1x2pA3 ILE 13 H 0.05 0.82 0.47 -0.55 8.25 9.04 1x2pA3 ILE 13 HA 0.03 0.05 0.43 -0.75 4.18 3.93 1x2pA3 ILE 13 HB 0.03 -0.07 0.06 -0.04 1.89 1.86 1x2pA3 ILE 13 HG12 0.04 0.04 -0.28 -0.04 1.49 1.24 1x2pA3 ILE 13 HG13 0.07 -0.09 0.09 -0.04 1.21 1.24 1x2pA3 ILE 13 HG23 0.03 0.04 -0.13 -0.04 0.93 0.82 1x2pA3 ILE 13 HD13 0.03 0.00 -0.05 -0.04 0.88 0.83 1x2pA3 ALA 14 H 0.08 0.20 -0.31 -0.55 8.40 7.82 1x2pA3 ALA 14 HA 0.02 0.03 0.50 -0.75 4.34 4.13 1x2pA3 ALA 14 HB3 -0.03 0.04 -0.07 -0.04 1.41 1.31 1x2pA3 ASP 15 H 0.01 0.12 0.17 -0.55 8.40 8.15 1x2pA3 ASP 15 HA 0.08 -0.02 0.45 -0.75 4.63 4.38 1x2pA3 ASP 15 HB2 -0.02 0.13 0.20 -0.04 2.71 2.97 1x2pA3 ASP 15 HB3 0.01 -0.10 0.26 -0.04 2.70 2.82 1x2pA3 TYR 16 H -0.18 0.51 0.39 -0.55 8.29 8.47 1x2pA3 TYR 16 HA -0.29 0.19 0.89 -0.75 4.56 4.60 1x2pA3 TYR 16 HB2 -0.49 0.11 -0.05 -0.04 3.06 2.58 1x2pA3 TYR 16 HB3 -1.12 -0.08 0.12 -0.04 2.98 1.85 1x2pA3 TYR 16 HD2 -0.47 0.07 0.07 -0.04 7.15 6.79 1x2pA3 TYR 16 HE2 0.06 0.01 0.01 -0.04 6.85 6.88 1x2pA3 ALA 17 H -0.71 0.23 0.10 -0.55 8.40 7.48 1x2pA3 ALA 17 HA -0.50 0.11 0.92 -0.75 4.34 4.12 1x2pA3 ALA 17 HB3 -0.22 0.03 -0.03 -0.04 1.41 1.14 1x2pA3 ALA 18 H -0.48 0.12 -0.04 -0.55 8.40 7.45 1x2pA3 ALA 18 HA -0.29 -0.04 0.34 -0.75 4.34 3.60 1x2pA3 ALA 18 HB3 -0.07 0.06 -0.14 -0.04 1.41 1.22 1x2pA3 THR 19 H 0.06 0.07 0.24 -0.55 8.28 8.10 1x2pA3 THR 19 HA -0.03 0.16 0.58 -0.75 4.39 4.35 1x2pA3 THR 19 HB 0.05 0.01 0.12 -0.04 4.32 4.46 1x2pA3 THR 19 HG23 0.11 0.01 0.09 -0.04 1.22 1.39 1x2pA3 ASP 20 H 0.05 -0.02 -0.15 -0.55 8.40 7.74 1x2pA3 ASP 20 HA 0.02 0.33 0.91 -0.75 4.63 5.13 1x2pA3 ASP 20 HB2 0.05 -0.15 -0.06 -0.04 2.71 2.51 1x2pA3 ASP 20 HB3 0.02 0.01 0.12 -0.04 2.70 2.81 1x2pA3 GLU 21 H 0.02 0.20 0.10 -0.55 8.60 8.37 1x2pA3 GLU 21 HA 0.02 0.24 0.75 -0.75 4.29 4.54 1x2pA3 GLU 21 HB2 0.02 0.05 0.19 -0.04 2.09 2.31 1x2pA3 GLU 21 HB3 0.01 0.03 0.07 -0.04 1.99 2.05 1x2pA3 GLU 21 HG2 0.02 -0.07 0.04 -0.04 2.34 2.29 1x2pA3 GLU 21 HG3 0.03 0.03 -0.10 -0.04 2.34 2.26 1x2pA3 THR 22 H 0.05 -0.02 -0.51 -0.55 8.28 7.25 1x2pA3 THR 22 HA 0.09 0.29 0.87 -0.75 4.39 4.88 1x2pA3 THR 22 HB 0.12 0.02 0.18 -0.04 4.32 4.60 1x2pA3 THR 22 HG23 0.05 -0.01 -0.24 -0.04 1.22 0.98 1x2pA3 GLN 23 H 0.08 0.28 -0.15 -0.55 8.47 8.13 1x2pA3 GLN 23 HA 0.21 0.30 0.95 -0.75 4.36 5.07 1x2pA3 GLN 23 HB2 0.15 -0.08 -0.01 -0.04 2.15 2.18 1x2pA3 GLN 23 HB3 0.36 0.07 0.12 -0.04 2.02 2.54 1x2pA3 GLN 23 HG2 0.40 0.12 -0.11 -0.04 2.40 2.77 1x2pA3 GLN 23 HG3 0.18 -0.17 -0.65 -0.04 2.39 1.71 1x2pA3 GLN 23 HE21 0.54 0.07 -0.08 -0.04 6.97 7.46 1x2pA3 GLN 23 HE22 0.51 0.02 -0.03 -0.04 7.69 8.15 1x2pA3 LEU 24 H 0.25 0.38 0.22 -0.55 8.37 8.67 1x2pA3 LEU 24 HA 0.05 0.18 0.92 -0.75 4.35 4.76 1x2pA3 LEU 24 HB2 0.21 0.04 -0.09 -0.04 1.64 1.77 1x2pA3 LEU 24 HB3 0.19 0.02 -0.16 -0.04 1.64 1.65 1x2pA3 LEU 24 HG -0.05 -0.03 -0.40 -0.04 1.64 1.12 1x2pA3 LEU 24 HD13 -0.10 0.01 -0.39 -0.04 0.93 0.41 1x2pA3 LEU 24 HD23 -0.02 0.04 -0.18 -0.04 0.89 0.70 1x2pA3 SER 25 H 0.00 0.22 0.15 -0.55 8.46 8.29 1x2pA3 SER 25 HA -0.43 0.16 0.94 -0.75 4.49 4.41 1x2pA3 SER 25 HB2 -0.10 0.03 0.14 -0.04 3.95 3.97 1x2pA3 SER 25 HB3 -0.24 0.20 0.16 -0.04 3.93 4.01 1x2pA3 PHE 26 H -0.79 0.26 0.23 -0.55 8.34 7.49 1x2pA3 PHE 26 HA 0.02 0.19 0.79 -0.75 4.62 4.86 1x2pA3 PHE 26 HB2 0.04 0.02 -0.02 -0.04 3.15 3.16 1x2pA3 PHE 26 HB3 0.04 0.06 -0.16 -0.04 3.06 2.96 1x2pA3 PHE 26 HD2 0.07 -0.02 -0.44 -0.04 7.28 6.85 1x2pA3 PHE 26 HE2 0.10 0.07 -0.10 -0.04 7.38 7.41 1x2pA3 PHE 26 HZ 0.03 -0.03 -0.05 -0.04 7.32 7.23 1x2pA3 LEU 27 H 0.19 0.19 0.17 -0.55 8.37 8.38 1x2pA3 LEU 27 HA 0.08 0.11 1.05 -0.75 4.35 4.84 1x2pA3 LEU 27 HB2 0.03 0.05 0.06 -0.04 1.64 1.74 1x2pA3 LEU 27 HB3 0.06 -0.02 0.07 -0.04 1.64 1.70 1x2pA3 LEU 27 HG 0.05 0.06 -0.31 -0.04 1.64 1.40 1x2pA3 LEU 27 HD13 0.03 -0.02 0.04 -0.04 0.93 0.94 1x2pA3 LEU 27 HD23 0.02 -0.00 -0.01 -0.04 0.89 0.86 1x2pA3 ARG 28 H 0.07 0.05 0.10 -0.55 8.46 8.13 1x2pA3 ARG 28 HA 0.09 0.12 0.18 -0.75 4.34 3.98 1x2pA3 ARG 28 HB2 0.04 -0.21 0.05 -0.04 1.90 1.74 1x2pA3 ARG 28 HB3 0.03 -0.03 0.10 -0.04 1.80 1.86 1x2pA3 ARG 28 HG2 0.02 -0.02 -0.29 -0.04 1.67 1.35 1x2pA3 ARG 28 HG3 0.03 0.27 -0.16 -0.04 1.67 1.77 1x2pA3 ARG 28 HD2 0.02 0.25 -0.03 -0.04 3.22 3.42 1x2pA3 ARG 28 HD3 0.01 -0.12 -0.00 -0.04 3.22 3.08 1x2pA3 GLY 29 H 0.04 0.33 0.25 -0.55 8.43 8.51 1x2pA3 GLY 29 HA2 0.01 0.01 0.36 -0.51 4.01 3.88 1x2pA3 GLY 29 HA3 0.02 0.15 0.76 -0.51 4.01 4.43 1x2pA3 GLU 30 H 0.06 0.83 -0.17 -0.55 8.60 8.77 1x2pA3 GLU 30 HA 0.03 -0.01 0.37 -0.75 4.29 3.93 1x2pA3 GLU 30 HB2 0.13 0.03 0.17 -0.04 2.09 2.38 1x2pA3 GLU 30 HB3 0.07 0.02 -0.07 -0.04 1.99 1.97 1x2pA3 GLU 30 HG2 0.05 0.05 0.09 -0.04 2.34 2.50 1x2pA3 GLU 30 HG3 0.09 0.04 0.17 -0.04 2.34 2.60 1x2pA3 LYS 31 H 0.01 0.07 0.20 -0.55 8.42 8.14 1x2pA3 LYS 31 HA -0.00 0.35 0.74 -0.75 4.32 4.65 1x2pA3 LYS 31 HB2 0.01 -0.07 0.22 -0.04 1.87 1.99 1x2pA3 LYS 31 HB3 0.01 -0.03 0.06 -0.04 1.79 1.78 1x2pA3 LYS 31 HG2 -0.00 -0.04 0.01 -0.04 1.46 1.38 1x2pA3 LYS 31 HG3 -0.01 0.08 -0.02 -0.04 1.46 1.48 1x2pA3 LYS 31 HD2 0.00 -0.01 0.08 -0.04 1.69 1.73 1x2pA3 LYS 31 HD3 0.00 -0.06 0.04 -0.04 1.68 1.62 1x2pA3 LYS 31 HE2 -0.01 -0.05 -0.02 -0.04 2.99 2.86 1x2pA3 LYS 31 HE3 -0.01 0.13 -0.01 -0.04 2.99 3.06 1x2pA3 ILE 32 H -0.02 0.75 0.36 -0.55 8.25 8.79 1x2pA3 ILE 32 HA -0.05 0.11 0.73 -0.75 4.18 4.22 1x2pA3 ILE 32 HB -0.15 -0.06 -0.13 -0.04 1.89 1.51 1x2pA3 ILE 32 HG12 -0.23 0.35 -0.17 -0.04 1.49 1.41 1x2pA3 ILE 32 HG13 -0.90 -0.06 -0.21 -0.04 1.21 -0.01 1x2pA3 ILE 32 HG23 -0.20 -0.01 -0.19 -0.04 0.93 0.48 1x2pA3 ILE 32 HD13 -0.16 -0.01 -0.28 -0.04 0.88 0.39 1x2pA3 LEU 33 H -0.02 0.22 0.18 -0.55 8.37 8.21 1x2pA3 LEU 33 HA 0.07 0.33 0.86 -0.75 4.35 4.85 1x2pA3 LEU 33 HB2 0.01 0.10 0.13 -0.04 1.64 1.84 1x2pA3 LEU 33 HB3 0.00 -0.06 0.15 -0.04 1.64 1.69 1x2pA3 LEU 33 HG 0.02 0.04 -0.08 -0.04 1.64 1.58 1x2pA3 LEU 33 HD13 0.04 0.05 -0.25 -0.04 0.93 0.74 1x2pA3 LEU 33 HD23 0.03 -0.01 -0.24 -0.04 0.89 0.63 1x2pA3 ILE 34 H 0.08 1.09 0.32 -0.55 8.25 9.19 1x2pA3 ILE 34 HA -0.00 0.14 0.68 -0.75 4.18 4.24 1x2pA3 ILE 34 HB -0.15 -0.04 0.12 -0.04 1.89 1.79 1x2pA3 ILE 34 HG12 -0.13 0.14 -0.17 -0.04 1.49 1.29 1x2pA3 ILE 34 HG13 -0.66 -0.03 -0.17 -0.04 1.21 0.32 1x2pA3 ILE 34 HG23 -0.27 0.02 -0.23 -0.04 0.93 0.41 1x2pA3 ILE 34 HD13 0.02 -0.02 -0.41 -0.04 0.88 0.44 1x2pA3 LEU 35 H 0.02 0.29 0.12 -0.55 8.37 8.26 1x2pA3 LEU 35 HA 0.07 -0.02 0.37 -0.75 4.35 4.01 1x2pA3 LEU 35 HB2 0.23 0.13 0.07 -0.04 1.64 2.03 1x2pA3 LEU 35 HB3 0.39 -0.03 -0.00 -0.04 1.64 1.96 1x2pA3 LEU 35 HG 0.12 0.08 0.06 -0.04 1.64 1.85 1x2pA3 LEU 35 HD13 0.02 -0.03 -0.01 -0.04 0.93 0.87 1x2pA3 LEU 35 HD23 0.27 0.00 -0.05 -0.04 0.89 1.07 1x2pA3 ARG 36 H 0.30 0.44 0.15 -0.55 8.46 8.79 1x2pA3 ARG 36 HA -0.03 0.25 0.94 -0.75 4.34 4.75 1x2pA3 ARG 36 HB2 0.04 0.01 -0.00 -0.04 1.90 1.90 1x2pA3 ARG 36 HB3 -0.01 -0.10 -0.02 -0.04 1.80 1.63 1x2pA3 ARG 36 HG2 -0.05 -0.04 0.02 -0.04 1.67 1.56 1x2pA3 ARG 36 HG3 -0.01 0.21 -0.11 -0.04 1.67 1.72 1x2pA3 ARG 36 HD2 -0.04 -0.02 -0.15 -0.04 3.22 2.97 1x2pA3 ARG 36 HD3 -0.17 -0.01 -0.06 -0.04 3.22 2.93 1x2pA3 GLN 37 H -0.13 0.10 0.14 -0.55 8.47 8.03 1x2pA3 GLN 37 HA -0.48 0.13 0.83 -0.75 4.36 4.09 1x2pA3 GLN 37 HB2 -0.25 -0.06 0.08 -0.04 2.15 1.88 1x2pA3 GLN 37 HB3 -0.44 0.12 -0.11 -0.04 2.02 1.54 1x2pA3 GLN 37 HG2 -1.33 0.03 -0.07 -0.04 2.40 0.99 1x2pA3 GLN 37 HG3 -0.87 0.00 -0.20 -0.04 2.39 1.28 1x2pA3 GLN 37 HE21 -0.45 0.00 -0.06 -0.04 6.97 6.42 1x2pA3 GLN 37 HE22 -0.20 0.00 -0.04 -0.04 7.69 7.42 1x2pA3 THR 38 H -0.03 0.03 0.07 -0.55 8.28 7.80 1x2pA3 THR 38 HA 0.05 -0.00 0.40 -0.75 4.39 4.09 1x2pA3 THR 38 HB 0.32 0.29 0.18 -0.04 4.32 5.06 1x2pA3 THR 38 HG23 0.15 -0.01 -0.05 -0.04 1.22 1.26 1x2pA3 THR 39 H 0.29 1.08 0.49 -0.55 8.28 9.59 1x2pA3 THR 39 HA 0.15 0.17 0.89 -0.75 4.39 4.85 1x2pA3 THR 39 HB 0.23 -0.18 0.17 -0.04 4.32 4.50 1x2pA3 THR 39 HG23 0.13 0.06 -0.08 -0.04 1.22 1.29 1x2pA3 ALA 40 H 0.17 0.17 0.13 -0.55 8.40 8.33 1x2pA3 ALA 40 HA 0.47 0.19 0.58 -0.75 4.34 4.83 1x2pA3 ALA 40 HB3 0.14 0.01 0.10 -0.04 1.41 1.62 1x2pA3 ASP 41 H 0.23 -0.13 -0.45 -0.55 8.40 7.51 1x2pA3 ASP 41 HA -0.16 0.31 1.03 -0.75 4.63 5.06 1x2pA3 ASP 41 HB2 0.19 -0.08 0.07 -0.04 2.71 2.85 1x2pA3 ASP 41 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.61 1x2pA3 TRP 42 H 0.38 -0.02 0.06 -0.55 7.97 7.84 1x2pA3 TRP 42 HA 0.02 0.14 1.06 -0.75 4.62 5.08 1x2pA3 TRP 42 HB2 0.06 -0.06 0.10 -0.04 3.23 3.29 1x2pA3 TRP 42 HB3 0.09 0.08 0.01 -0.04 3.23 3.38 1x2pA3 TRP 42 HD1 -0.02 -0.07 -0.11 -0.04 7.22 6.98 1x2pA3 TRP 42 HE1 -0.04 0.01 -0.06 -0.04 10.20 10.07 1x2pA3 TRP 42 HE3 0.07 0.07 -0.17 -0.04 7.59 7.52 1x2pA3 TRP 42 HZ2 -0.03 0.01 -0.03 -0.04 7.44 7.34 1x2pA3 TRP 42 HZ3 0.06 -0.03 -0.11 -0.04 7.13 7.01 1x2pA3 TRP 42 HH2 0.02 -0.03 -0.04 -0.04 7.19 7.10 1x2pA3 TRP 43 H 0.39 1.00 0.41 -0.55 7.97 9.23 1x2pA3 TRP 43 HA 0.22 0.45 1.12 -0.75 4.62 5.65 1x2pA3 TRP 43 HB2 -0.01 -0.01 -0.13 -0.04 3.23 3.04 1x2pA3 TRP 43 HB3 -0.00 0.03 0.01 -0.04 3.23 3.23 1x2pA3 TRP 43 HD1 0.08 0.31 -0.66 -0.04 7.22 6.91 1x2pA3 TRP 43 HE1 -0.01 -0.05 -0.04 -0.04 10.20 10.06 1x2pA3 TRP 43 HE3 -0.38 -0.02 -0.17 -0.04 7.59 6.99 1x2pA3 TRP 43 HZ2 -0.03 0.01 -0.06 -0.04 7.44 7.31 1x2pA3 TRP 43 HZ3 -1.05 -0.04 -0.16 -0.04 7.13 5.84 1x2pA3 TRP 43 HH2 -0.04 -0.02 -0.08 -0.04 7.19 7.01 1x2pA3 TRP 44 H 0.36 0.86 0.29 -0.55 7.97 8.93 1x2pA3 TRP 44 HA -0.11 0.09 1.06 -0.75 4.62 4.90 1x2pA3 TRP 44 HB2 -0.33 -0.01 -0.07 -0.04 3.23 2.78 1x2pA3 TRP 44 HB3 -0.08 -0.08 0.12 -0.04 3.23 3.15 1x2pA3 TRP 44 HD1 -0.08 -0.22 -0.04 -0.04 7.22 6.83 1x2pA3 TRP 44 HE1 -0.07 -0.01 -0.09 -0.04 10.20 9.99 1x2pA3 TRP 44 HE3 -2.24 -0.05 -0.14 -0.04 7.59 5.13 1x2pA3 TRP 44 HZ2 -0.06 -0.01 -0.09 -0.04 7.44 7.23 1x2pA3 TRP 44 HZ3 -0.24 -0.03 -0.12 -0.04 7.13 6.69 1x2pA3 TRP 44 HH2 -0.05 0.04 -0.14 -0.04 7.19 7.00 1x2pA3 GLY 45 H -0.33 0.25 0.26 -0.55 8.43 8.07 1x2pA3 GLY 45 HA2 -0.13 0.22 1.07 -0.51 4.01 4.66 1x2pA3 GLY 45 HA3 -0.12 -0.06 0.24 -0.51 4.01 3.56 1x2pA3 GLU 46 H -0.12 0.38 0.29 -0.55 8.60 8.60 1x2pA3 GLU 46 HA -0.27 0.04 1.02 -0.75 4.29 4.33 1x2pA3 GLU 46 HB2 -0.10 -0.01 -0.02 -0.04 2.09 1.92 1x2pA3 GLU 46 HB3 -0.04 -0.07 0.17 -0.04 1.99 2.00 1x2pA3 GLU 46 HG2 -0.03 0.22 -0.12 -0.04 2.34 2.36 1x2pA3 GLU 46 HG3 -0.03 0.14 0.20 -0.04 2.34 2.60 1x2pA3 ARG 47 H -0.09 0.09 -0.16 -0.55 8.46 7.75 1x2pA3 ARG 47 HA -0.00 0.18 0.70 -0.75 4.34 4.46 1x2pA3 ARG 47 HB2 -0.02 -0.04 -0.05 -0.04 1.90 1.75 1x2pA3 ARG 47 HB3 0.01 0.01 0.10 -0.04 1.80 1.88 1x2pA3 ARG 47 HG2 0.05 -0.04 -0.16 -0.04 1.67 1.48 1x2pA3 ARG 47 HG3 0.06 -0.01 -0.02 -0.04 1.67 1.66 1x2pA3 ARG 47 HD2 0.04 0.00 0.11 -0.04 3.22 3.34 1x2pA3 ARG 47 HD3 0.11 0.01 -0.04 -0.04 3.22 3.26 1x2pA3 ALA 48 H 0.01 0.14 0.14 -0.55 8.40 8.15 1x2pA3 ALA 48 HA 0.01 0.09 0.50 -0.75 4.34 4.17 1x2pA3 ALA 48 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1x2pA3 GLY 49 H 0.01 0.23 0.30 -0.55 8.43 8.41 1x2pA3 GLY 49 HA2 0.01 0.02 0.34 -0.51 4.01 3.87 1x2pA3 GLY 49 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1x2pA3 CYS 50 H -0.01 0.15 -1.18 -0.55 8.50 6.92 1x2pA3 CYS 50 HA -0.00 0.25 0.86 -0.75 4.58 4.94 1x2pA3 CYS 50 HB2 -0.01 -0.04 -0.22 -0.04 2.97 2.66 1x2pA3 CYS 50 HB3 -0.03 -0.08 -0.13 -0.04 2.97 2.69 1x2pA3 CYS 51 H -0.04 0.26 0.04 -0.55 8.50 8.21 1x2pA3 CYS 51 HA -0.28 0.09 0.87 -0.75 4.58 4.51 1x2pA3 CYS 51 HB2 0.16 0.04 0.02 -0.04 2.97 3.15 1x2pA3 CYS 51 HB3 0.05 0.07 -0.11 -0.04 2.97 2.94 1x2pA3 GLY 52 H -0.63 0.41 0.17 -0.55 8.43 7.83 1x2pA3 GLY 52 HA2 -0.34 0.16 0.64 -0.51 4.01 3.95 1x2pA3 GLY 52 HA3 -0.18 -0.01 0.10 -0.51 4.01 3.42 1x2pA3 TYR 53 H 0.17 0.33 0.15 -0.55 8.29 8.39 1x2pA3 TYR 53 HA 0.07 0.11 1.00 -0.75 4.56 4.98 1x2pA3 TYR 53 HB2 0.18 0.20 0.26 -0.04 3.06 3.65 1x2pA3 TYR 53 HB3 0.37 -0.02 0.07 -0.04 2.98 3.36 1x2pA3 TYR 53 HD2 0.40 0.14 -0.06 -0.04 7.15 7.58 1x2pA3 TYR 53 HE2 0.26 0.00 -0.13 -0.04 6.85 6.95 1x2pA3 ILE 54 H 0.50 1.12 0.48 -0.55 8.25 9.79 1x2pA3 ILE 54 HA 0.30 0.09 0.78 -0.75 4.18 4.60 1x2pA3 ILE 54 HB 0.14 0.08 -0.02 -0.04 1.89 2.05 1x2pA3 ILE 54 HG12 0.08 -0.18 -0.25 -0.04 1.49 1.09 1x2pA3 ILE 54 HG13 0.24 0.01 -0.27 -0.04 1.21 1.14 1x2pA3 ILE 54 HG23 0.33 -0.00 -0.13 -0.04 0.93 1.09 1x2pA3 ILE 54 HD13 0.03 0.01 -0.26 -0.04 0.88 0.62 1x2pA3 PRO 55 HA -0.77 0.20 0.70 -0.51 4.44 4.06 1x2pA3 PRO 55 HB2 -0.86 -0.01 -0.00 -0.04 2.28 1.37 1x2pA3 PRO 55 HB3 -1.06 0.07 0.12 -0.04 2.02 1.11 1x2pA3 PRO 55 HG2 -0.65 -0.03 0.09 -0.04 2.03 1.40 1x2pA3 PRO 55 HG3 -0.77 0.06 0.08 -0.04 2.03 1.37 1x2pA3 PRO 55 HD2 0.03 0.09 0.22 -0.04 3.68 3.98 1x2pA3 PRO 55 HD3 0.01 0.14 0.23 -0.04 3.65 3.99 1x2pA3 ALA 56 H -0.77 0.60 0.20 -0.55 8.40 7.88 1x2pA3 ALA 56 HA -1.42 0.11 0.76 -0.75 4.34 3.03 1x2pA3 ALA 56 HB3 -1.37 0.04 -0.14 -0.04 1.41 -0.10 1x2pA3 ASN 57 H -0.54 0.02 -0.05 -0.55 8.53 7.42 1x2pA3 ASN 57 HA -0.28 0.14 0.38 -0.75 4.76 4.25 1x2pA3 ASN 57 HB2 -0.37 0.26 -0.04 -0.04 2.88 2.70 1x2pA3 ASN 57 HB3 -0.48 -0.12 -0.14 -0.04 2.79 2.00 1x2pA3 ASN 57 HD21 -0.22 -0.04 -0.04 -0.04 7.03 6.69 1x2pA3 ASN 57 HD22 -0.10 -0.01 -0.03 -0.04 7.74 7.57 1x2pA3 HIS 58 H -0.38 0.09 0.01 -0.55 8.41 7.58 1x2pA3 HIS 58 HA -0.06 0.13 0.42 -0.75 4.63 4.36 1x2pA3 HIS 58 HB2 -0.06 -0.00 0.08 -0.04 3.26 3.24 1x2pA3 HIS 58 HB3 0.21 0.05 0.04 -0.04 3.20 3.45 1x2pA3 HIS 58 HD2 -0.11 0.05 -0.14 -0.04 6.97 6.73 1x2pA3 HIS 58 HE1 -0.28 -0.01 0.00 -0.04 7.75 7.42 1x2pA3 VAL 59 H -0.18 -0.06 -0.20 -0.55 8.24 7.25 1x2pA3 VAL 59 HA 0.01 0.25 0.92 -0.75 4.13 4.56 1x2pA3 VAL 59 HB 0.06 -0.02 -0.11 -0.04 2.12 2.01 1x2pA3 VAL 59 HG13 -0.34 -0.02 -0.29 -0.04 0.97 0.28 1x2pA3 VAL 59 HG23 -0.28 -0.00 -0.08 -0.04 0.95 0.55 1x2pA3 GLY 60 H 0.23 0.37 0.26 -0.55 8.43 8.74 1x2pA3 GLY 60 HA2 0.52 -0.05 0.30 -0.51 4.01 4.28 1x2pA3 GLY 60 HA3 0.17 0.22 0.68 -0.51 4.01 4.57 1x2pA3 LYS 61 H -0.01 0.01 0.18 -0.55 8.42 8.04 1x2pA3 LYS 61 HA -0.10 0.22 0.93 -0.75 4.32 4.62 1x2pA3 LYS 61 HB2 -0.28 -0.04 0.10 -0.04 1.87 1.61 1x2pA3 LYS 61 HB3 -0.44 -0.02 0.07 -0.04 1.79 1.36 1x2pA3 LYS 61 HG2 -0.21 -0.01 0.01 -0.04 1.46 1.21 1x2pA3 LYS 61 HG3 -0.15 0.04 0.07 -0.04 1.46 1.38 1x2pA3 LYS 61 HD2 -0.15 0.04 -0.01 -0.04 1.69 1.53 1x2pA3 LYS 61 HD3 -0.30 -0.05 -0.05 -0.04 1.68 1.24 1x2pA3 LYS 61 HE2 -0.14 -0.01 -0.01 -0.04 2.99 2.79 1x2pA3 LYS 61 HE3 -0.14 0.01 -0.02 -0.04 2.99 2.80 1x2pA3 HIS 62 H -0.13 -0.05 0.15 -0.55 8.41 7.83 1x2pA3 HIS 62 HA 0.01 0.07 0.46 -0.75 4.63 4.41 1x2pA3 HIS 62 HB2 0.03 0.02 0.06 -0.04 3.26 3.33 1x2pA3 HIS 62 HB3 0.01 0.00 0.06 -0.04 3.20 3.23 1x2pA3 HIS 62 HD2 0.04 0.01 0.04 -0.04 6.97 7.02 1x2pA3 HIS 62 HE1 -0.00 0.02 -0.01 -0.04 7.75 7.71 1x2pA3 SER 63 H 0.12 0.01 0.08 -0.55 8.46 8.12 1x2pA3 SER 63 HA 0.05 0.09 0.45 -0.75 4.49 4.32 1x2pA3 SER 63 HB2 0.04 0.21 -0.17 -0.04 3.95 3.98 1x2pA3 SER 63 HB3 0.03 -0.04 -0.01 -0.04 3.93 3.88 1x2pA3 GLY 64 H 0.04 0.13 0.17 -0.55 8.43 8.22 1x2pA3 GLY 64 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 1x2pA3 GLY 64 HA3 0.01 0.25 0.90 -0.51 4.01 4.66 1x2pA3 PRO 65 HA 0.01 0.10 0.54 -0.51 4.44 4.58 1x2pA3 PRO 65 HB2 0.00 0.10 -0.02 -0.04 2.28 2.32 1x2pA3 PRO 65 HB3 0.01 0.02 0.10 -0.04 2.02 2.11 1x2pA3 PRO 65 HG2 0.00 0.04 0.01 -0.04 2.03 2.04 1x2pA3 PRO 65 HG3 0.00 0.03 0.06 -0.04 2.03 2.09 1x2pA3 PRO 65 HD2 0.01 0.13 0.20 -0.04 3.68 3.98 1x2pA3 PRO 65 HD3 0.01 0.08 0.20 -0.04 3.65 3.90 1x2pA3 SER 66 H 0.01 0.13 0.16 -0.55 8.46 8.21 1x2pA3 SER 66 HA 0.01 0.12 0.74 -0.75 4.49 4.61 1x2pA3 SER 66 HB2 0.00 -0.00 0.14 -0.04 3.95 4.05 1x2pA3 SER 66 HB3 0.00 0.01 -0.04 -0.04 3.93 3.86 1x2pA3 SER 67 H 0.00 0.02 0.12 -0.55 8.46 8.06 1x2pA3 SER 67 HA 0.00 0.25 0.93 -0.75 4.49 4.92 1x2pA3 SER 67 HB2 0.00 0.01 -0.02 -0.04 3.95 3.91 1x2pA3 SER 67 HB3 0.00 0.02 -0.05 -0.04 3.93 3.86 1x2pA3 GLY 68 H 0.00 0.10 0.08 -0.55 8.43 8.06 1x2pA3 GLY 68 HA2 0.00 0.16 0.30 -0.51 4.01 3.96 1x2pA3 GLY 68 HA3 0.00 0.06 0.20 -0.51 4.01 3.77