============================================================================= 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 -0.893 3.779 1.718 -99.200 -91.000 TYR 16 0.840 4.064 -9.933 1.403 -99.200 -91.000 PHE 26 1.000 4.640 -5.129 -1.022 -99.200 -91.000 TRP 42 1.040 -5.944 -10.209 4.435 -99.200 -91.000 TRP6 42 1.020 -4.044 -11.097 3.378 -99.200 -91.000 TRP 43 1.040 -5.884 -1.836 3.238 -99.200 -91.000 TRP6 43 1.020 -4.530 0.039 3.645 -99.200 -91.000 TRP 44 1.040 -7.854 -5.259 -6.012 -99.200 -91.000 TRP6 44 1.020 -7.792 -7.583 -6.339 -99.200 -91.000 TYR 53 0.840 -7.951 -8.972 -2.144 -99.200 -91.000 HIS 58 0.900 4.894 -7.017 5.329 -99.200 -91.000 HIS 62 0.900 10.302 4.722 6.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA2 GLY 1 HA2 -0.00 -0.11 0.22 -0.51 4.01 3.61 1x2pA2 GLY 1 HA3 -0.00 -0.09 0.15 -0.51 4.01 3.56 1x2pA2 SER 2 H -0.00 -0.02 0.07 -0.55 8.46 7.97 1x2pA2 SER 2 HA -0.00 -0.08 0.39 -0.75 4.49 4.05 1x2pA2 SER 2 HB2 -0.00 0.24 -0.22 -0.04 3.95 3.93 1x2pA2 SER 2 HB3 -0.00 -0.06 0.05 -0.04 3.93 3.88 1x2pA2 SER 3 H -0.00 -0.01 0.08 -0.55 8.46 7.99 1x2pA2 SER 3 HA -0.00 -0.05 0.29 -0.75 4.49 3.98 1x2pA2 SER 3 HB2 -0.00 0.12 -0.42 -0.04 3.95 3.61 1x2pA2 SER 3 HB3 -0.00 0.04 0.03 -0.04 3.93 3.95 1x2pA2 GLY 4 H -0.00 0.12 0.04 -0.55 8.43 8.04 1x2pA2 GLY 4 HA2 -0.00 0.02 0.32 -0.51 4.01 3.84 1x2pA2 GLY 4 HA3 -0.00 0.23 0.87 -0.51 4.01 4.60 1x2pA2 SER 5 H 0.00 0.31 -0.02 -0.55 8.46 8.21 1x2pA2 SER 5 HA 0.01 0.15 1.01 -0.75 4.49 4.91 1x2pA2 SER 5 HB2 0.01 0.03 0.08 -0.04 3.95 4.03 1x2pA2 SER 5 HB3 0.01 0.01 -0.03 -0.04 3.93 3.88 1x2pA2 SER 6 H 0.01 0.03 0.10 -0.55 8.46 8.05 1x2pA2 SER 6 HA 0.01 0.19 0.77 -0.75 4.49 4.71 1x2pA2 SER 6 HB2 0.00 -0.10 -0.14 -0.04 3.95 3.67 1x2pA2 SER 6 HB3 0.01 0.17 -0.04 -0.04 3.93 4.03 1x2pA2 GLY 7 H 0.01 0.01 0.13 -0.55 8.43 8.03 1x2pA2 GLY 7 HA2 0.01 0.17 0.32 -0.51 4.01 4.00 1x2pA2 GLY 7 HA3 0.02 0.08 0.37 -0.51 4.01 3.97 1x2pA2 GLU 8 H 0.03 0.17 -0.03 -0.55 8.60 8.22 1x2pA2 GLU 8 HA 0.09 0.22 1.00 -0.75 4.29 4.85 1x2pA2 GLU 8 HB2 -0.01 0.19 0.12 -0.04 2.09 2.36 1x2pA2 GLU 8 HB3 0.30 -0.01 -0.02 -0.04 1.99 2.22 1x2pA2 GLU 8 HG2 0.25 0.01 -0.03 -0.04 2.34 2.53 1x2pA2 GLU 8 HG3 0.08 0.06 -0.02 -0.04 2.34 2.42 1x2pA2 GLU 9 H 0.09 0.19 0.08 -0.55 8.60 8.42 1x2pA2 GLU 9 HA 0.12 0.15 0.59 -0.75 4.29 4.40 1x2pA2 GLU 9 HB2 0.03 0.01 0.10 -0.04 2.09 2.18 1x2pA2 GLU 9 HB3 0.01 -0.01 -0.03 -0.04 1.99 1.92 1x2pA2 GLU 9 HG2 0.04 0.00 -0.11 -0.04 2.34 2.24 1x2pA2 GLU 9 HG3 0.02 0.00 -0.05 -0.04 2.34 2.27 1x2pA2 PHE 10 H 0.19 0.93 0.43 -0.55 8.34 9.34 1x2pA2 PHE 10 HA 0.02 0.12 0.77 -0.75 4.62 4.78 1x2pA2 PHE 10 HB2 0.02 0.12 -0.11 -0.04 3.15 3.15 1x2pA2 PHE 10 HB3 -0.01 -0.10 -0.14 -0.04 3.06 2.78 1x2pA2 PHE 10 HD2 0.07 -0.04 -0.62 -0.04 7.28 6.64 1x2pA2 PHE 10 HE2 0.13 -0.00 -0.11 -0.04 7.38 7.35 1x2pA2 PHE 10 HZ 0.17 0.00 -0.06 -0.04 7.32 7.39 1x2pA2 VAL 11 H 0.07 0.14 -0.04 -0.55 8.24 7.85 1x2pA2 VAL 11 HA -0.01 0.45 0.92 -0.75 4.13 4.74 1x2pA2 VAL 11 HB 0.02 -0.07 -0.03 -0.04 2.12 2.00 1x2pA2 VAL 11 HG13 0.05 -0.04 -0.24 -0.04 0.97 0.69 1x2pA2 VAL 11 HG23 0.01 0.08 -0.16 -0.04 0.95 0.84 1x2pA2 ALA 12 H -0.05 0.30 0.02 -0.55 8.40 8.12 1x2pA2 ALA 12 HA -0.05 0.17 0.57 -0.75 4.34 4.27 1x2pA2 ALA 12 HB3 0.04 0.03 -0.19 -0.04 1.41 1.24 1x2pA2 ILE 13 H 0.01 0.75 0.42 -0.55 8.25 8.89 1x2pA2 ILE 13 HA -0.18 0.06 0.40 -0.75 4.18 3.71 1x2pA2 ILE 13 HB -0.14 -0.07 0.06 -0.04 1.89 1.70 1x2pA2 ILE 13 HG12 -0.04 0.07 -0.23 -0.04 1.49 1.25 1x2pA2 ILE 13 HG13 -0.00 -0.09 0.10 -0.04 1.21 1.17 1x2pA2 ILE 13 HG23 -0.07 -0.00 -0.12 -0.04 0.93 0.70 1x2pA2 ILE 13 HD13 -0.12 0.01 -0.04 -0.04 0.88 0.69 1x2pA2 ALA 14 H 0.13 0.24 -0.25 -0.55 8.40 7.97 1x2pA2 ALA 14 HA 0.05 0.05 0.52 -0.75 4.34 4.21 1x2pA2 ALA 14 HB3 0.08 0.03 -0.10 -0.04 1.41 1.38 1x2pA2 ASP 15 H 0.08 0.13 0.17 -0.55 8.40 8.23 1x2pA2 ASP 15 HA 0.14 -0.06 0.45 -0.75 4.63 4.42 1x2pA2 ASP 15 HB2 0.02 0.12 0.19 -0.04 2.71 3.00 1x2pA2 ASP 15 HB3 0.05 -0.07 0.24 -0.04 2.70 2.88 1x2pA2 TYR 16 H -0.06 0.46 0.35 -0.55 8.29 8.49 1x2pA2 TYR 16 HA -0.27 0.19 0.88 -0.75 4.56 4.61 1x2pA2 TYR 16 HB2 -0.72 0.09 -0.06 -0.04 3.06 2.33 1x2pA2 TYR 16 HB3 -1.00 -0.09 0.08 -0.04 2.98 1.94 1x2pA2 TYR 16 HD2 -0.93 0.02 0.04 -0.04 7.15 6.24 1x2pA2 TYR 16 HE2 -0.16 0.07 -0.02 -0.04 6.85 6.70 1x2pA2 ALA 17 H -1.03 0.24 0.09 -0.55 8.40 7.15 1x2pA2 ALA 17 HA -0.58 0.10 0.89 -0.75 4.34 3.98 1x2pA2 ALA 17 HB3 -0.27 0.02 -0.04 -0.04 1.41 1.07 1x2pA2 ALA 18 H -0.53 0.10 -0.03 -0.55 8.40 7.41 1x2pA2 ALA 18 HA -0.23 -0.04 0.33 -0.75 4.34 3.65 1x2pA2 ALA 18 HB3 -0.06 0.04 -0.14 -0.04 1.41 1.21 1x2pA2 THR 19 H 0.05 0.04 0.22 -0.55 8.28 8.04 1x2pA2 THR 19 HA -0.05 0.21 0.73 -0.75 4.39 4.52 1x2pA2 THR 19 HB 0.10 -0.05 0.15 -0.04 4.32 4.47 1x2pA2 THR 19 HG23 0.05 -0.01 -0.07 -0.04 1.22 1.14 1x2pA2 ASP 20 H 0.05 0.00 -0.00 -0.55 8.40 7.90 1x2pA2 ASP 20 HA 0.01 0.33 0.92 -0.75 4.63 5.13 1x2pA2 ASP 20 HB2 0.05 -0.03 -0.04 -0.04 2.71 2.65 1x2pA2 ASP 20 HB3 0.01 -0.07 0.11 -0.04 2.70 2.71 1x2pA2 GLU 21 H 0.01 0.20 0.10 -0.55 8.60 8.37 1x2pA2 GLU 21 HA 0.01 0.21 0.62 -0.75 4.29 4.38 1x2pA2 GLU 21 HB2 0.01 0.02 0.09 -0.04 2.09 2.16 1x2pA2 GLU 21 HB3 0.01 0.01 0.08 -0.04 1.99 2.05 1x2pA2 GLU 21 HG2 0.02 0.01 0.20 -0.04 2.34 2.53 1x2pA2 GLU 21 HG3 0.01 0.03 0.11 -0.04 2.34 2.45 1x2pA2 THR 22 H 0.04 -0.03 -0.68 -0.55 8.28 7.06 1x2pA2 THR 22 HA 0.08 0.26 0.87 -0.75 4.39 4.84 1x2pA2 THR 22 HB 0.10 0.02 0.16 -0.04 4.32 4.56 1x2pA2 THR 22 HG23 0.03 0.02 -0.27 -0.04 1.22 0.96 1x2pA2 GLN 23 H 0.06 0.38 -0.16 -0.55 8.47 8.21 1x2pA2 GLN 23 HA 0.18 0.31 0.71 -0.75 4.36 4.80 1x2pA2 GLN 23 HB2 0.16 -0.10 -0.04 -0.04 2.15 2.13 1x2pA2 GLN 23 HB3 0.33 0.08 0.11 -0.04 2.02 2.49 1x2pA2 GLN 23 HG2 0.39 0.18 0.09 -0.04 2.40 3.02 1x2pA2 GLN 23 HG3 0.17 -0.16 -0.69 -0.04 2.39 1.67 1x2pA2 GLN 23 HE21 0.17 -0.12 -0.05 -0.04 6.97 6.92 1x2pA2 GLN 23 HE22 0.32 0.06 0.01 -0.04 7.69 8.03 1x2pA2 LEU 24 H 0.18 0.37 0.17 -0.55 8.37 8.55 1x2pA2 LEU 24 HA 0.04 0.19 0.86 -0.75 4.35 4.68 1x2pA2 LEU 24 HB2 0.18 0.02 -0.10 -0.04 1.64 1.71 1x2pA2 LEU 24 HB3 0.15 0.04 -0.12 -0.04 1.64 1.67 1x2pA2 LEU 24 HG -0.05 -0.06 -0.35 -0.04 1.64 1.14 1x2pA2 LEU 24 HD13 -0.08 -0.02 -0.31 -0.04 0.93 0.48 1x2pA2 LEU 24 HD23 -0.02 0.01 -0.17 -0.04 0.89 0.67 1x2pA2 SER 25 H -0.01 0.22 0.15 -0.55 8.46 8.27 1x2pA2 SER 25 HA -0.42 0.16 0.95 -0.75 4.49 4.42 1x2pA2 SER 25 HB2 -0.22 0.18 0.09 -0.04 3.95 3.96 1x2pA2 SER 25 HB3 -0.27 -0.25 0.06 -0.04 3.93 3.44 1x2pA2 PHE 26 H -0.78 0.24 0.19 -0.55 8.34 7.43 1x2pA2 PHE 26 HA 0.02 0.20 0.77 -0.75 4.62 4.85 1x2pA2 PHE 26 HB2 0.04 0.00 0.02 -0.04 3.15 3.17 1x2pA2 PHE 26 HB3 0.04 0.06 -0.14 -0.04 3.06 2.97 1x2pA2 PHE 26 HD2 0.05 -0.02 -0.41 -0.04 7.28 6.86 1x2pA2 PHE 26 HE2 -0.00 0.05 -0.13 -0.04 7.38 7.25 1x2pA2 PHE 26 HZ -0.24 -0.03 -0.08 -0.04 7.32 6.93 1x2pA2 LEU 27 H 0.22 0.21 0.17 -0.55 8.37 8.42 1x2pA2 LEU 27 HA 0.13 0.10 1.01 -0.75 4.35 4.84 1x2pA2 LEU 27 HB2 0.05 0.06 0.06 -0.04 1.64 1.76 1x2pA2 LEU 27 HB3 0.07 -0.03 0.02 -0.04 1.64 1.66 1x2pA2 LEU 27 HG 0.07 0.09 -0.34 -0.04 1.64 1.42 1x2pA2 LEU 27 HD13 0.05 -0.02 0.05 -0.04 0.93 0.96 1x2pA2 LEU 27 HD23 0.04 -0.00 -0.02 -0.04 0.89 0.86 1x2pA2 ARG 28 H 0.10 0.05 0.05 -0.55 8.46 8.12 1x2pA2 ARG 28 HA 0.09 0.18 0.18 -0.75 4.34 4.04 1x2pA2 ARG 28 HB2 0.06 -0.16 -0.00 -0.04 1.90 1.75 1x2pA2 ARG 28 HB3 0.05 -0.05 0.10 -0.04 1.80 1.86 1x2pA2 ARG 28 HG2 0.04 -0.03 -0.37 -0.04 1.67 1.28 1x2pA2 ARG 28 HG3 -0.01 0.27 -0.12 -0.04 1.67 1.76 1x2pA2 ARG 28 HD2 -0.03 0.19 0.00 -0.04 3.22 3.34 1x2pA2 ARG 28 HD3 0.02 -0.11 0.01 -0.04 3.22 3.10 1x2pA2 GLY 29 H 0.04 0.31 0.20 -0.55 8.43 8.43 1x2pA2 GLY 29 HA2 0.05 0.03 0.31 -0.51 4.01 3.89 1x2pA2 GLY 29 HA3 0.05 0.14 0.74 -0.51 4.01 4.43 1x2pA2 GLU 30 H 0.06 0.82 -0.16 -0.55 8.60 8.77 1x2pA2 GLU 30 HA 0.04 -0.01 0.37 -0.75 4.29 3.93 1x2pA2 GLU 30 HB2 0.12 0.03 0.17 -0.04 2.09 2.37 1x2pA2 GLU 30 HB3 0.07 0.03 -0.07 -0.04 1.99 1.97 1x2pA2 GLU 30 HG2 0.06 0.05 0.09 -0.04 2.34 2.49 1x2pA2 GLU 30 HG3 0.10 0.05 0.16 -0.04 2.34 2.60 1x2pA2 LYS 31 H 0.02 0.07 0.20 -0.55 8.42 8.15 1x2pA2 LYS 31 HA 0.00 0.28 0.70 -0.75 4.32 4.55 1x2pA2 LYS 31 HB2 0.01 -0.07 0.20 -0.04 1.87 1.98 1x2pA2 LYS 31 HB3 0.01 0.01 0.04 -0.04 1.79 1.82 1x2pA2 LYS 31 HG2 0.01 -0.00 0.12 -0.04 1.46 1.55 1x2pA2 LYS 31 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1x2pA2 LYS 31 HD2 0.00 -0.04 -0.03 -0.04 1.69 1.59 1x2pA2 LYS 31 HD3 0.01 0.07 -0.07 -0.04 1.68 1.65 1x2pA2 LYS 31 HE2 0.01 -0.00 -0.06 -0.04 2.99 2.89 1x2pA2 LYS 31 HE3 0.01 0.15 -0.00 -0.04 2.99 3.11 1x2pA2 ILE 32 H -0.02 0.93 0.42 -0.55 8.25 9.03 1x2pA2 ILE 32 HA -0.04 0.11 0.79 -0.75 4.18 4.28 1x2pA2 ILE 32 HB -0.14 -0.05 -0.15 -0.04 1.89 1.51 1x2pA2 ILE 32 HG12 -0.25 0.34 -0.19 -0.04 1.49 1.36 1x2pA2 ILE 32 HG13 -0.91 -0.07 -0.22 -0.04 1.21 -0.03 1x2pA2 ILE 32 HG23 -0.17 0.01 -0.16 -0.04 0.93 0.56 1x2pA2 ILE 32 HD13 -0.21 -0.01 -0.28 -0.04 0.88 0.34 1x2pA2 LEU 33 H -0.01 0.18 0.19 -0.55 8.37 8.18 1x2pA2 LEU 33 HA 0.07 0.28 0.81 -0.75 4.35 4.75 1x2pA2 LEU 33 HB2 0.01 0.11 0.11 -0.04 1.64 1.83 1x2pA2 LEU 33 HB3 0.00 -0.07 0.02 -0.04 1.64 1.56 1x2pA2 LEU 33 HG 0.02 0.04 -0.08 -0.04 1.64 1.57 1x2pA2 LEU 33 HD13 0.04 0.02 -0.18 -0.04 0.93 0.76 1x2pA2 LEU 33 HD23 0.04 0.00 -0.23 -0.04 0.89 0.66 1x2pA2 ILE 34 H 0.06 0.65 0.21 -0.55 8.25 8.62 1x2pA2 ILE 34 HA -0.00 0.16 0.82 -0.75 4.18 4.40 1x2pA2 ILE 34 HB -0.14 -0.04 0.16 -0.04 1.89 1.83 1x2pA2 ILE 34 HG12 -0.10 0.20 -0.20 -0.04 1.49 1.35 1x2pA2 ILE 34 HG13 -0.59 -0.03 -0.17 -0.04 1.21 0.38 1x2pA2 ILE 34 HG23 -0.36 0.02 -0.20 -0.04 0.93 0.35 1x2pA2 ILE 34 HD13 0.03 -0.01 -0.51 -0.04 0.88 0.35 1x2pA2 LEU 35 H 0.02 0.25 0.04 -0.55 8.37 8.14 1x2pA2 LEU 35 HA 0.05 -0.09 0.38 -0.75 4.35 3.93 1x2pA2 LEU 35 HB2 0.25 0.27 0.12 -0.04 1.64 2.23 1x2pA2 LEU 35 HB3 0.25 -0.03 0.00 -0.04 1.64 1.82 1x2pA2 LEU 35 HG 0.10 -0.04 -0.03 -0.04 1.64 1.63 1x2pA2 LEU 35 HD13 0.02 -0.02 -0.14 -0.04 0.93 0.75 1x2pA2 LEU 35 HD23 0.15 0.04 -0.12 -0.04 0.89 0.93 1x2pA2 ARG 36 H 0.19 0.48 0.17 -0.55 8.46 8.75 1x2pA2 ARG 36 HA -0.07 0.27 0.88 -0.75 4.34 4.67 1x2pA2 ARG 36 HB2 0.02 0.03 -0.11 -0.04 1.90 1.80 1x2pA2 ARG 36 HB3 0.03 -0.03 -0.05 -0.04 1.80 1.70 1x2pA2 ARG 36 HG2 -0.03 -0.14 0.11 -0.04 1.67 1.57 1x2pA2 ARG 36 HG3 -0.06 0.04 0.21 -0.04 1.67 1.81 1x2pA2 ARG 36 HD2 -0.04 0.07 0.04 -0.04 3.22 3.25 1x2pA2 ARG 36 HD3 -0.06 0.01 -0.02 -0.04 3.22 3.11 1x2pA2 GLN 37 H -0.10 0.11 0.15 -0.55 8.47 8.08 1x2pA2 GLN 37 HA -0.33 0.17 0.88 -0.75 4.36 4.32 1x2pA2 GLN 37 HB2 -0.16 0.00 0.01 -0.04 2.15 1.97 1x2pA2 GLN 37 HB3 -0.16 0.07 -0.18 -0.04 2.02 1.71 1x2pA2 GLN 37 HG2 -1.69 0.04 -0.11 -0.04 2.40 0.60 1x2pA2 GLN 37 HG3 -0.60 -0.04 -0.18 -0.04 2.39 1.53 1x2pA2 GLN 37 HE21 -0.34 0.00 -0.06 -0.04 6.97 6.54 1x2pA2 GLN 37 HE22 -0.19 0.01 -0.03 -0.04 7.69 7.43 1x2pA2 THR 38 H 0.02 0.02 0.06 -0.55 8.28 7.83 1x2pA2 THR 38 HA 0.07 0.02 0.39 -0.75 4.39 4.11 1x2pA2 THR 38 HB 0.39 0.18 0.17 -0.04 4.32 5.03 1x2pA2 THR 38 HG23 0.18 -0.00 -0.05 -0.04 1.22 1.31 1x2pA2 THR 39 H 0.30 0.95 0.13 -0.55 8.28 9.12 1x2pA2 THR 39 HA 0.13 0.20 0.91 -0.75 4.39 4.88 1x2pA2 THR 39 HB 0.19 -0.09 0.16 -0.04 4.32 4.54 1x2pA2 THR 39 HG23 0.11 0.03 -0.12 -0.04 1.22 1.20 1x2pA2 ALA 40 H 0.31 -0.07 0.15 -0.55 8.40 8.25 1x2pA2 ALA 40 HA 0.49 0.12 0.42 -0.75 4.34 4.61 1x2pA2 ALA 40 HB3 0.16 0.03 -0.02 -0.04 1.41 1.53 1x2pA2 ASP 41 H 0.14 0.09 0.19 -0.55 8.40 8.28 1x2pA2 ASP 41 HA -0.22 0.19 0.57 -0.75 4.63 4.42 1x2pA2 ASP 41 HB2 0.06 -0.04 0.20 -0.04 2.71 2.89 1x2pA2 ASP 41 HB3 -0.27 0.01 -0.01 -0.04 2.70 2.39 1x2pA2 TRP 42 H 0.34 -0.10 0.04 -0.55 7.97 7.71 1x2pA2 TRP 42 HA 0.04 0.21 0.99 -0.75 4.62 5.10 1x2pA2 TRP 42 HB2 0.06 -0.08 0.12 -0.04 3.23 3.29 1x2pA2 TRP 42 HB3 0.08 0.08 -0.02 -0.04 3.23 3.33 1x2pA2 TRP 42 HD1 -0.01 -0.07 -0.02 -0.04 7.22 7.09 1x2pA2 TRP 42 HE1 -0.02 0.02 -0.03 -0.04 10.20 10.12 1x2pA2 TRP 42 HE3 0.08 0.08 -0.19 -0.04 7.59 7.52 1x2pA2 TRP 42 HZ2 -0.01 0.01 -0.03 -0.04 7.44 7.37 1x2pA2 TRP 42 HZ3 0.05 0.01 -0.11 -0.04 7.13 7.04 1x2pA2 TRP 42 HH2 0.03 -0.03 -0.03 -0.04 7.19 7.11 1x2pA2 TRP 43 H 0.40 1.07 0.38 -0.55 7.97 9.27 1x2pA2 TRP 43 HA 0.23 0.27 1.00 -0.75 4.62 5.37 1x2pA2 TRP 43 HB2 -0.00 0.03 -0.08 -0.04 3.23 3.14 1x2pA2 TRP 43 HB3 0.00 0.04 -0.03 -0.04 3.23 3.20 1x2pA2 TRP 43 HD1 0.10 0.18 -0.69 -0.04 7.22 6.77 1x2pA2 TRP 43 HE1 0.00 0.00 0.02 -0.04 10.20 10.19 1x2pA2 TRP 43 HE3 -0.38 -0.03 -0.14 -0.04 7.59 7.00 1x2pA2 TRP 43 HZ2 -0.03 -0.01 -0.03 -0.04 7.44 7.33 1x2pA2 TRP 43 HZ3 -1.12 -0.04 -0.13 -0.04 7.13 5.81 1x2pA2 TRP 43 HH2 -0.05 -0.01 -0.06 -0.04 7.19 7.02 1x2pA2 TRP 44 H 0.36 0.66 0.13 -0.55 7.97 8.56 1x2pA2 TRP 44 HA -0.19 0.08 0.95 -0.75 4.62 4.70 1x2pA2 TRP 44 HB2 -0.36 -0.01 -0.10 -0.04 3.23 2.71 1x2pA2 TRP 44 HB3 -0.11 -0.14 0.09 -0.04 3.23 3.03 1x2pA2 TRP 44 HD1 -0.10 -0.17 -0.07 -0.04 7.22 6.85 1x2pA2 TRP 44 HE1 -0.08 -0.02 -0.08 -0.04 10.20 9.98 1x2pA2 TRP 44 HE3 -2.99 -0.04 -0.15 -0.04 7.59 4.36 1x2pA2 TRP 44 HZ2 -0.06 0.00 -0.12 -0.04 7.44 7.21 1x2pA2 TRP 44 HZ3 -0.09 -0.03 -0.12 -0.04 7.13 6.85 1x2pA2 TRP 44 HH2 -0.03 0.03 -0.10 -0.04 7.19 7.05 1x2pA2 GLY 45 H -0.29 0.22 0.27 -0.55 8.43 8.08 1x2pA2 GLY 45 HA2 -0.08 0.12 0.95 -0.51 4.01 4.49 1x2pA2 GLY 45 HA3 -0.10 -0.03 0.34 -0.51 4.01 3.72 1x2pA2 GLU 46 H -0.09 0.27 0.19 -0.55 8.60 8.43 1x2pA2 GLU 46 HA -0.21 -0.04 0.75 -0.75 4.29 4.04 1x2pA2 GLU 46 HB2 -0.09 0.05 -0.07 -0.04 2.09 1.94 1x2pA2 GLU 46 HB3 -0.03 -0.10 0.05 -0.04 1.99 1.87 1x2pA2 GLU 46 HG2 -0.03 0.23 -0.15 -0.04 2.34 2.35 1x2pA2 GLU 46 HG3 -0.03 0.11 0.16 -0.04 2.34 2.54 1x2pA2 ARG 47 H -0.07 0.08 -0.19 -0.55 8.46 7.72 1x2pA2 ARG 47 HA 0.01 0.19 0.72 -0.75 4.34 4.51 1x2pA2 ARG 47 HB2 -0.01 -0.05 -0.06 -0.04 1.90 1.74 1x2pA2 ARG 47 HB3 0.01 0.02 0.09 -0.04 1.80 1.89 1x2pA2 ARG 47 HG2 0.06 -0.01 -0.14 -0.04 1.67 1.53 1x2pA2 ARG 47 HG3 0.06 -0.05 -0.07 -0.04 1.67 1.57 1x2pA2 ARG 47 HD2 0.05 -0.08 0.10 -0.04 3.22 3.25 1x2pA2 ARG 47 HD3 0.13 0.02 -0.04 -0.04 3.22 3.29 1x2pA2 ALA 48 H 0.02 0.14 0.14 -0.55 8.40 8.15 1x2pA2 ALA 48 HA 0.01 0.08 0.46 -0.75 4.34 4.13 1x2pA2 ALA 48 HB3 0.01 0.02 0.16 -0.04 1.41 1.56 1x2pA2 GLY 49 H 0.01 0.21 0.29 -0.55 8.43 8.39 1x2pA2 GLY 49 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1x2pA2 GLY 49 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1x2pA2 CYS 50 H -0.01 0.22 -1.18 -0.55 8.50 6.99 1x2pA2 CYS 50 HA -0.00 0.25 0.86 -0.75 4.58 4.93 1x2pA2 CYS 50 HB2 -0.01 -0.03 -0.24 -0.04 2.97 2.65 1x2pA2 CYS 50 HB3 -0.03 -0.10 -0.14 -0.04 2.97 2.66 1x2pA2 CYS 51 H -0.05 0.27 0.03 -0.55 8.50 8.21 1x2pA2 CYS 51 HA -0.24 0.06 0.84 -0.75 4.58 4.49 1x2pA2 CYS 51 HB2 0.09 -0.01 0.07 -0.04 2.97 3.08 1x2pA2 CYS 51 HB3 0.03 0.06 0.05 -0.04 2.97 3.08 1x2pA2 GLY 52 H -0.57 0.28 0.02 -0.55 8.43 7.61 1x2pA2 GLY 52 HA2 -0.52 0.18 0.61 -0.51 4.01 3.77 1x2pA2 GLY 52 HA3 -0.23 -0.01 0.11 -0.51 4.01 3.37 1x2pA2 TYR 53 H 0.07 0.20 -0.00 -0.55 8.29 8.01 1x2pA2 TYR 53 HA -0.01 0.12 0.97 -0.75 4.56 4.89 1x2pA2 TYR 53 HB2 0.14 0.13 0.18 -0.04 3.06 3.46 1x2pA2 TYR 53 HB3 0.35 0.01 -0.01 -0.04 2.98 3.30 1x2pA2 TYR 53 HD2 0.46 0.09 -0.15 -0.04 7.15 7.52 1x2pA2 TYR 53 HE2 0.30 0.02 -0.17 -0.04 6.85 6.95 1x2pA2 ILE 54 H 0.42 1.25 0.53 -0.55 8.25 9.90 1x2pA2 ILE 54 HA 0.21 0.12 0.96 -0.75 4.18 4.71 1x2pA2 ILE 54 HB 0.09 0.09 0.02 -0.04 1.89 2.05 1x2pA2 ILE 54 HG12 0.06 -0.22 -0.09 -0.04 1.49 1.20 1x2pA2 ILE 54 HG13 0.23 0.04 -0.13 -0.04 1.21 1.31 1x2pA2 ILE 54 HG23 0.25 -0.01 -0.16 -0.04 0.93 0.97 1x2pA2 ILE 54 HD13 0.04 0.02 -0.18 -0.04 0.88 0.72 1x2pA2 PRO 55 HA -0.72 0.20 0.69 -0.51 4.44 4.10 1x2pA2 PRO 55 HB2 -0.43 -0.03 0.04 -0.04 2.28 1.82 1x2pA2 PRO 55 HB3 -0.79 0.06 0.12 -0.04 2.02 1.37 1x2pA2 PRO 55 HG2 -0.35 -0.05 0.06 -0.04 2.03 1.65 1x2pA2 PRO 55 HG3 -0.70 0.07 0.08 -0.04 2.03 1.44 1x2pA2 PRO 55 HD2 -0.07 0.08 0.20 -0.04 3.68 3.85 1x2pA2 PRO 55 HD3 -0.16 0.16 0.25 -0.04 3.65 3.86 1x2pA2 ALA 56 H -0.64 0.29 0.27 -0.55 8.40 7.77 1x2pA2 ALA 56 HA -1.09 0.11 0.96 -0.75 4.34 3.57 1x2pA2 ALA 56 HB3 -1.02 -0.04 0.16 -0.04 1.41 0.47 1x2pA2 ASN 57 H -0.41 0.01 -0.01 -0.55 8.53 7.58 1x2pA2 ASN 57 HA -0.25 0.12 0.36 -0.75 4.76 4.23 1x2pA2 ASN 57 HB2 -0.33 -0.01 -0.42 -0.04 2.88 2.08 1x2pA2 ASN 57 HB3 -0.34 -0.02 -0.12 -0.04 2.79 2.26 1x2pA2 ASN 57 HD21 -0.22 -0.05 -0.00 -0.04 7.03 6.72 1x2pA2 ASN 57 HD22 -0.15 -0.02 0.04 -0.04 7.74 7.57 1x2pA2 HIS 58 H -0.18 0.08 -0.02 -0.55 8.41 7.76 1x2pA2 HIS 58 HA -0.07 0.13 0.41 -0.75 4.63 4.35 1x2pA2 HIS 58 HB2 -0.17 -0.04 0.07 -0.04 3.26 3.08 1x2pA2 HIS 58 HB3 0.16 0.02 -0.02 -0.04 3.20 3.31 1x2pA2 HIS 58 HD2 -0.37 -0.04 -0.01 -0.04 6.97 6.50 1x2pA2 HIS 58 HE1 0.06 0.06 -0.03 -0.04 7.75 7.79 1x2pA2 VAL 59 H -0.13 -0.10 -0.24 -0.55 8.24 7.23 1x2pA2 VAL 59 HA -0.01 0.19 0.79 -0.75 4.13 4.35 1x2pA2 VAL 59 HB 0.12 -0.01 -0.17 -0.04 2.12 2.02 1x2pA2 VAL 59 HG13 -0.30 -0.02 -0.27 -0.04 0.97 0.34 1x2pA2 VAL 59 HG23 -0.24 0.02 -0.06 -0.04 0.95 0.63 1x2pA2 GLY 60 H 0.17 0.57 0.18 -0.55 8.43 8.81 1x2pA2 GLY 60 HA2 0.33 -0.07 0.38 -0.51 4.01 4.14 1x2pA2 GLY 60 HA3 0.11 0.16 0.46 -0.51 4.01 4.22 1x2pA2 LYS 61 H -0.14 0.09 0.14 -0.55 8.42 7.96 1x2pA2 LYS 61 HA -0.10 -0.02 0.39 -0.75 4.32 3.84 1x2pA2 LYS 61 HB2 -0.10 -0.01 0.13 -0.04 1.87 1.84 1x2pA2 LYS 61 HB3 -0.07 0.03 -0.02 -0.04 1.79 1.69 1x2pA2 LYS 61 HG2 -0.45 -0.02 0.11 -0.04 1.46 1.07 1x2pA2 LYS 61 HG3 -0.20 0.01 0.05 -0.04 1.46 1.28 1x2pA2 LYS 61 HD2 -0.13 0.01 0.01 -0.04 1.69 1.54 1x2pA2 LYS 61 HD3 -0.09 -0.01 0.04 -0.04 1.68 1.57 1x2pA2 LYS 61 HE2 -0.10 0.02 -0.05 -0.04 2.99 2.82 1x2pA2 LYS 61 HE3 -0.28 -0.10 0.02 -0.04 2.99 2.59 1x2pA2 HIS 62 H 0.02 0.21 0.17 -0.55 8.41 8.27 1x2pA2 HIS 62 HA -0.02 0.03 0.54 -0.75 4.63 4.43 1x2pA2 HIS 62 HB2 -0.01 0.26 -0.33 -0.04 3.26 3.14 1x2pA2 HIS 62 HB3 -0.01 -0.06 -0.11 -0.04 3.20 2.99 1x2pA2 HIS 62 HD2 -0.01 0.03 0.10 -0.04 6.97 7.05 1x2pA2 HIS 62 HE1 0.00 -0.04 0.03 -0.04 7.75 7.70 1x2pA2 SER 63 H -0.46 0.12 0.13 -0.55 8.46 7.71 1x2pA2 SER 63 HA -0.09 0.09 0.58 -0.75 4.49 4.31 1x2pA2 SER 63 HB2 -0.15 -0.03 0.11 -0.04 3.95 3.84 1x2pA2 SER 63 HB3 -0.20 0.00 0.07 -0.04 3.93 3.75 1x2pA2 GLY 64 H -0.04 0.30 0.24 -0.55 8.43 8.38 1x2pA2 GLY 64 HA2 -0.01 0.11 0.54 -0.51 4.01 4.13 1x2pA2 GLY 64 HA3 0.01 0.03 0.24 -0.51 4.01 3.78 1x2pA2 PRO 65 HA -0.01 0.10 0.62 -0.51 4.44 4.64 1x2pA2 PRO 65 HB2 0.00 0.16 0.05 -0.04 2.28 2.46 1x2pA2 PRO 65 HB3 -0.00 -0.00 0.11 -0.04 2.02 2.08 1x2pA2 PRO 65 HG2 0.01 -0.01 0.11 -0.04 2.03 2.11 1x2pA2 PRO 65 HG3 0.01 0.04 0.09 -0.04 2.03 2.12 1x2pA2 PRO 65 HD2 0.02 0.08 0.20 -0.04 3.68 3.94 1x2pA2 PRO 65 HD3 0.00 0.14 0.20 -0.04 3.65 3.95 1x2pA2 SER 66 H 0.01 0.01 0.04 -0.55 8.46 7.98 1x2pA2 SER 66 HA 0.01 -0.06 0.32 -0.75 4.49 4.02 1x2pA2 SER 66 HB2 0.00 0.26 -0.38 -0.04 3.95 3.79 1x2pA2 SER 66 HB3 0.01 -0.04 0.02 -0.04 3.93 3.88 1x2pA2 SER 67 H 0.01 0.03 0.06 -0.55 8.46 8.02 1x2pA2 SER 67 HA 0.01 -0.05 0.39 -0.75 4.49 4.08 1x2pA2 SER 67 HB2 0.00 0.07 -0.41 -0.04 3.95 3.57 1x2pA2 SER 67 HB3 0.00 0.06 0.03 -0.04 3.93 3.98 1x2pA2 GLY 68 H 0.01 0.11 0.03 -0.55 8.43 8.03 1x2pA2 GLY 68 HA2 0.00 0.03 0.18 -0.51 4.01 3.72 1x2pA2 GLY 68 HA3 0.00 0.19 0.28 -0.51 4.01 3.98