============================================================================= 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 -1.028 3.930 1.688 -99.200 -91.000 TYR 16 0.840 3.917 -10.137 1.297 -99.200 -91.000 PHE 26 1.000 4.553 -5.267 -1.036 -99.200 -91.000 TRP 42 1.040 -5.910 -10.117 4.510 -99.200 -91.000 TRP6 42 1.020 -4.106 -11.164 3.432 -99.200 -91.000 TRP 43 1.040 -5.629 -1.818 3.321 -99.200 -91.000 TRP6 43 1.020 -4.211 0.013 3.707 -99.200 -91.000 TRP 44 1.040 -7.816 -5.157 -5.956 -99.200 -91.000 TRP6 44 1.020 -7.779 -7.483 -6.272 -99.200 -91.000 TYR 53 0.840 -7.999 -8.801 -2.061 -99.200 -91.000 HIS 58 0.900 4.765 -7.358 5.117 -99.200 -91.000 HIS 62 0.900 9.560 5.855 6.322 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA7 GLY 1 HA2 0.01 -0.05 0.14 -0.51 4.01 3.61 1x2pA7 GLY 1 HA3 0.01 -0.04 0.15 -0.51 4.01 3.61 1x2pA7 SER 2 H 0.01 0.12 0.05 -0.55 8.46 8.10 1x2pA7 SER 2 HA 0.01 0.18 0.87 -0.75 4.49 4.80 1x2pA7 SER 2 HB2 0.02 -0.00 0.15 -0.04 3.95 4.07 1x2pA7 SER 2 HB3 0.02 -0.02 -0.00 -0.04 3.93 3.88 1x2pA7 SER 3 H 0.01 0.31 -0.00 -0.55 8.46 8.23 1x2pA7 SER 3 HA 0.02 0.07 0.63 -0.75 4.49 4.45 1x2pA7 SER 3 HB2 0.01 0.05 -0.18 -0.04 3.95 3.78 1x2pA7 SER 3 HB3 0.01 0.04 -0.05 -0.04 3.93 3.89 1x2pA7 GLY 4 H 0.02 0.12 -0.08 -0.55 8.43 7.94 1x2pA7 GLY 4 HA2 0.01 0.22 0.91 -0.51 4.01 4.65 1x2pA7 GLY 4 HA3 0.02 -0.01 0.34 -0.51 4.01 3.85 1x2pA7 SER 5 H 0.02 0.26 0.11 -0.55 8.46 8.30 1x2pA7 SER 5 HA 0.01 0.10 0.78 -0.75 4.49 4.63 1x2pA7 SER 5 HB2 0.01 -0.01 0.04 -0.04 3.95 3.96 1x2pA7 SER 5 HB3 0.01 0.05 -0.15 -0.04 3.93 3.80 1x2pA7 SER 6 H 0.01 0.09 0.07 -0.55 8.46 8.08 1x2pA7 SER 6 HA 0.01 0.04 0.38 -0.75 4.49 4.16 1x2pA7 SER 6 HB2 0.01 -0.05 -0.12 -0.04 3.95 3.74 1x2pA7 SER 6 HB3 0.01 0.17 0.02 -0.04 3.93 4.09 1x2pA7 GLY 7 H 0.01 0.14 0.19 -0.55 8.43 8.23 1x2pA7 GLY 7 HA2 0.02 0.25 0.29 -0.51 4.01 4.05 1x2pA7 GLY 7 HA3 0.03 0.11 0.68 -0.51 4.01 4.32 1x2pA7 GLU 8 H 0.03 0.11 -0.12 -0.55 8.60 8.08 1x2pA7 GLU 8 HA 0.12 0.19 0.98 -0.75 4.29 4.82 1x2pA7 GLU 8 HB2 -0.05 0.23 0.08 -0.04 2.09 2.31 1x2pA7 GLU 8 HB3 0.22 -0.04 0.02 -0.04 1.99 2.14 1x2pA7 GLU 8 HG2 0.26 -0.03 -0.04 -0.04 2.34 2.49 1x2pA7 GLU 8 HG3 0.14 0.04 0.08 -0.04 2.34 2.55 1x2pA7 GLU 9 H 0.11 0.17 0.03 -0.55 8.60 8.36 1x2pA7 GLU 9 HA 0.14 0.08 0.49 -0.75 4.29 4.24 1x2pA7 GLU 9 HB2 0.04 -0.03 0.12 -0.04 2.09 2.18 1x2pA7 GLU 9 HB3 0.03 0.03 -0.02 -0.04 1.99 1.98 1x2pA7 GLU 9 HG2 0.05 -0.01 -0.07 -0.04 2.34 2.28 1x2pA7 GLU 9 HG3 0.04 0.04 -0.02 -0.04 2.34 2.36 1x2pA7 PHE 10 H 0.23 0.64 0.40 -0.55 8.34 9.05 1x2pA7 PHE 10 HA 0.03 0.18 0.86 -0.75 4.62 4.94 1x2pA7 PHE 10 HB2 0.05 0.13 0.04 -0.04 3.15 3.33 1x2pA7 PHE 10 HB3 0.04 -0.12 0.01 -0.04 3.06 2.95 1x2pA7 PHE 10 HD2 0.10 -0.05 -0.66 -0.04 7.28 6.63 1x2pA7 PHE 10 HE2 0.16 -0.04 -0.14 -0.04 7.38 7.32 1x2pA7 PHE 10 HZ 0.10 -0.01 -0.09 -0.04 7.32 7.28 1x2pA7 VAL 11 H 0.11 0.61 0.38 -0.55 8.24 8.79 1x2pA7 VAL 11 HA 0.01 0.38 0.99 -0.75 4.13 4.75 1x2pA7 VAL 11 HB 0.03 -0.05 0.14 -0.04 2.12 2.20 1x2pA7 VAL 11 HG13 0.02 -0.06 -0.14 -0.04 0.97 0.75 1x2pA7 VAL 11 HG23 0.02 0.09 -0.08 -0.04 0.95 0.93 1x2pA7 ALA 12 H -0.05 0.33 0.11 -0.55 8.40 8.23 1x2pA7 ALA 12 HA -0.05 0.11 0.62 -0.75 4.34 4.27 1x2pA7 ALA 12 HB3 -0.01 0.05 -0.03 -0.04 1.41 1.38 1x2pA7 ILE 13 H 0.04 1.03 0.48 -0.55 8.25 9.25 1x2pA7 ILE 13 HA -0.07 0.09 0.56 -0.75 4.18 4.01 1x2pA7 ILE 13 HB -0.02 -0.04 0.12 -0.04 1.89 1.90 1x2pA7 ILE 13 HG12 0.03 -0.02 -0.40 -0.04 1.49 1.05 1x2pA7 ILE 13 HG13 0.08 -0.04 0.04 -0.04 1.21 1.25 1x2pA7 ILE 13 HG23 0.01 -0.01 -0.18 -0.04 0.93 0.71 1x2pA7 ILE 13 HD13 0.01 -0.05 -0.02 -0.04 0.88 0.78 1x2pA7 ALA 14 H 0.06 0.16 -0.35 -0.55 8.40 7.73 1x2pA7 ALA 14 HA -0.00 0.09 0.41 -0.75 4.34 4.09 1x2pA7 ALA 14 HB3 0.01 0.02 -0.17 -0.04 1.41 1.23 1x2pA7 ASP 15 H -0.02 0.21 0.15 -0.55 8.40 8.20 1x2pA7 ASP 15 HA 0.04 0.07 0.79 -0.75 4.63 4.77 1x2pA7 ASP 15 HB2 -0.04 0.04 0.19 -0.04 2.71 2.87 1x2pA7 ASP 15 HB3 -0.02 0.09 0.17 -0.04 2.70 2.89 1x2pA7 TYR 16 H -0.14 0.30 0.29 -0.55 8.29 8.19 1x2pA7 TYR 16 HA -0.34 0.17 0.87 -0.75 4.56 4.50 1x2pA7 TYR 16 HB2 -0.84 0.00 -0.05 -0.04 3.06 2.14 1x2pA7 TYR 16 HB3 -1.14 -0.04 0.13 -0.04 2.98 1.89 1x2pA7 TYR 16 HD2 -0.48 -0.01 0.03 -0.04 7.15 6.65 1x2pA7 TYR 16 HE2 0.02 0.03 -0.04 -0.04 6.85 6.82 1x2pA7 ALA 17 H -0.19 0.21 0.07 -0.55 8.40 7.93 1x2pA7 ALA 17 HA -0.51 0.10 0.95 -0.75 4.34 4.12 1x2pA7 ALA 17 HB3 -0.17 0.03 0.01 -0.04 1.41 1.24 1x2pA7 ALA 18 H -0.73 0.11 -0.12 -0.55 8.40 7.12 1x2pA7 ALA 18 HA -0.35 -0.05 0.31 -0.75 4.34 3.49 1x2pA7 ALA 18 HB3 -0.17 0.02 -0.25 -0.04 1.41 0.96 1x2pA7 THR 19 H 0.04 -0.05 0.21 -0.55 8.28 7.93 1x2pA7 THR 19 HA -0.03 0.23 0.82 -0.75 4.39 4.66 1x2pA7 THR 19 HB 0.08 -0.07 0.16 -0.04 4.32 4.44 1x2pA7 THR 19 HG23 0.03 -0.01 -0.11 -0.04 1.22 1.09 1x2pA7 ASP 20 H 0.05 -0.09 0.12 -0.55 8.40 7.93 1x2pA7 ASP 20 HA 0.01 0.32 0.86 -0.75 4.63 5.07 1x2pA7 ASP 20 HB2 0.05 -0.02 0.11 -0.04 2.71 2.81 1x2pA7 ASP 20 HB3 0.03 -0.15 0.15 -0.04 2.70 2.69 1x2pA7 GLU 21 H 0.02 0.18 0.13 -0.55 8.60 8.38 1x2pA7 GLU 21 HA 0.01 0.29 0.77 -0.75 4.29 4.60 1x2pA7 GLU 21 HB2 0.02 0.05 0.18 -0.04 2.09 2.29 1x2pA7 GLU 21 HB3 0.01 0.02 0.07 -0.04 1.99 2.05 1x2pA7 GLU 21 HG2 0.03 -0.08 -0.01 -0.04 2.34 2.24 1x2pA7 GLU 21 HG3 0.04 0.03 -0.03 -0.04 2.34 2.34 1x2pA7 THR 22 H 0.06 -0.03 -0.41 -0.55 8.28 7.34 1x2pA7 THR 22 HA 0.11 0.26 0.89 -0.75 4.39 4.90 1x2pA7 THR 22 HB 0.11 0.03 0.13 -0.04 4.32 4.55 1x2pA7 THR 22 HG23 0.04 -0.01 -0.12 -0.04 1.22 1.09 1x2pA7 GLN 23 H 0.07 0.22 -0.16 -0.55 8.47 8.05 1x2pA7 GLN 23 HA 0.21 0.46 1.04 -0.75 4.36 5.31 1x2pA7 GLN 23 HB2 0.17 -0.17 0.03 -0.04 2.15 2.14 1x2pA7 GLN 23 HB3 0.32 0.10 0.08 -0.04 2.02 2.48 1x2pA7 GLN 23 HG2 0.54 0.17 -0.10 -0.04 2.40 2.97 1x2pA7 GLN 23 HG3 0.30 -0.13 -0.42 -0.04 2.39 2.09 1x2pA7 GLN 23 HE21 0.26 -0.12 -0.03 -0.04 6.97 7.03 1x2pA7 GLN 23 HE22 0.41 0.04 -0.01 -0.04 7.69 8.09 1x2pA7 LEU 24 H 0.17 0.33 0.15 -0.55 8.37 8.48 1x2pA7 LEU 24 HA -0.03 0.21 0.80 -0.75 4.35 4.57 1x2pA7 LEU 24 HB2 0.19 0.00 -0.11 -0.04 1.64 1.68 1x2pA7 LEU 24 HB3 0.09 0.03 -0.06 -0.04 1.64 1.66 1x2pA7 LEU 24 HG -0.05 -0.03 -0.34 -0.04 1.64 1.18 1x2pA7 LEU 24 HD13 -0.09 -0.01 -0.31 -0.04 0.93 0.48 1x2pA7 LEU 24 HD23 -0.04 0.01 -0.20 -0.04 0.89 0.62 1x2pA7 SER 25 H -0.10 0.22 0.16 -0.55 8.46 8.20 1x2pA7 SER 25 HA -0.75 0.17 1.00 -0.75 4.49 4.15 1x2pA7 SER 25 HB2 -0.31 0.18 0.16 -0.04 3.95 3.95 1x2pA7 SER 25 HB3 -0.36 -0.18 0.07 -0.04 3.93 3.42 1x2pA7 PHE 26 H -0.87 0.39 0.30 -0.55 8.34 7.60 1x2pA7 PHE 26 HA -0.03 0.17 0.75 -0.75 4.62 4.76 1x2pA7 PHE 26 HB2 0.01 0.02 0.04 -0.04 3.15 3.19 1x2pA7 PHE 26 HB3 0.01 0.06 -0.12 -0.04 3.06 2.97 1x2pA7 PHE 26 HD2 0.03 0.02 -0.35 -0.04 7.28 6.94 1x2pA7 PHE 26 HE2 0.09 0.01 -0.11 -0.04 7.38 7.34 1x2pA7 PHE 26 HZ 0.17 -0.04 -0.06 -0.04 7.32 7.35 1x2pA7 LEU 27 H 0.17 0.17 0.20 -0.55 8.37 8.36 1x2pA7 LEU 27 HA 0.07 0.12 1.02 -0.75 4.35 4.80 1x2pA7 LEU 27 HB2 0.02 0.05 0.03 -0.04 1.64 1.70 1x2pA7 LEU 27 HB3 0.04 -0.02 0.05 -0.04 1.64 1.67 1x2pA7 LEU 27 HG 0.03 0.03 -0.44 -0.04 1.64 1.23 1x2pA7 LEU 27 HD13 0.01 -0.00 0.02 -0.04 0.93 0.92 1x2pA7 LEU 27 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1x2pA7 ARG 28 H 0.04 0.07 -0.12 -0.55 8.46 7.90 1x2pA7 ARG 28 HA 0.05 0.07 0.14 -0.75 4.34 3.85 1x2pA7 ARG 28 HB2 0.01 -0.20 -0.11 -0.04 1.90 1.56 1x2pA7 ARG 28 HB3 0.00 -0.02 0.07 -0.04 1.80 1.81 1x2pA7 ARG 28 HG2 -0.04 0.00 -0.27 -0.04 1.67 1.33 1x2pA7 ARG 28 HG3 -0.04 0.25 -0.13 -0.04 1.67 1.71 1x2pA7 ARG 28 HD2 -0.04 0.08 -0.20 -0.04 3.22 3.02 1x2pA7 ARG 28 HD3 -0.03 -0.06 -0.05 -0.04 3.22 3.03 1x2pA7 GLY 29 H 0.01 0.14 0.33 -0.55 8.43 8.36 1x2pA7 GLY 29 HA2 0.01 0.02 0.37 -0.51 4.01 3.90 1x2pA7 GLY 29 HA3 0.01 0.18 0.86 -0.51 4.01 4.55 1x2pA7 GLU 30 H 0.04 0.77 0.05 -0.55 8.60 8.91 1x2pA7 GLU 30 HA 0.03 0.01 0.40 -0.75 4.29 3.97 1x2pA7 GLU 30 HB2 0.11 0.10 0.27 -0.04 2.09 2.52 1x2pA7 GLU 30 HB3 0.06 0.01 -0.06 -0.04 1.99 1.96 1x2pA7 GLU 30 HG2 0.04 0.06 0.10 -0.04 2.34 2.50 1x2pA7 GLU 30 HG3 0.08 -0.19 0.16 -0.04 2.34 2.35 1x2pA7 LYS 31 H 0.01 0.08 0.22 -0.55 8.42 8.18 1x2pA7 LYS 31 HA 0.01 0.37 0.78 -0.75 4.32 4.72 1x2pA7 LYS 31 HB2 0.01 -0.08 0.26 -0.04 1.87 2.02 1x2pA7 LYS 31 HB3 0.02 -0.03 0.10 -0.04 1.79 1.84 1x2pA7 LYS 31 HG2 0.01 -0.04 0.04 -0.04 1.46 1.44 1x2pA7 LYS 31 HG3 0.01 0.11 0.03 -0.04 1.46 1.58 1x2pA7 LYS 31 HD2 0.01 -0.11 0.14 -0.04 1.69 1.69 1x2pA7 LYS 31 HD3 0.01 -0.04 0.06 -0.04 1.68 1.67 1x2pA7 LYS 31 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.90 1x2pA7 LYS 31 HE3 0.01 0.22 0.03 -0.04 2.99 3.22 1x2pA7 ILE 32 H -0.01 0.61 0.33 -0.55 8.25 8.63 1x2pA7 ILE 32 HA -0.04 0.10 0.75 -0.75 4.18 4.24 1x2pA7 ILE 32 HB -0.13 -0.04 -0.07 -0.04 1.89 1.61 1x2pA7 ILE 32 HG12 -0.23 0.35 -0.12 -0.04 1.49 1.44 1x2pA7 ILE 32 HG13 -0.89 -0.08 -0.15 -0.04 1.21 0.05 1x2pA7 ILE 32 HG23 -0.14 0.00 -0.20 -0.04 0.93 0.55 1x2pA7 ILE 32 HD13 -0.16 -0.01 -0.24 -0.04 0.88 0.42 1x2pA7 LEU 33 H -0.00 0.24 0.18 -0.55 8.37 8.24 1x2pA7 LEU 33 HA 0.06 0.14 0.60 -0.75 4.35 4.40 1x2pA7 LEU 33 HB2 0.01 0.10 0.15 -0.04 1.64 1.86 1x2pA7 LEU 33 HB3 0.01 -0.05 0.13 -0.04 1.64 1.69 1x2pA7 LEU 33 HG 0.02 0.00 -0.10 -0.04 1.64 1.53 1x2pA7 LEU 33 HD13 0.04 -0.01 -0.21 -0.04 0.93 0.71 1x2pA7 LEU 33 HD23 0.04 0.03 -0.18 -0.04 0.89 0.74 1x2pA7 ILE 34 H 0.06 0.79 0.18 -0.55 8.25 8.73 1x2pA7 ILE 34 HA 0.00 0.11 0.67 -0.75 4.18 4.21 1x2pA7 ILE 34 HB -0.20 -0.01 0.21 -0.04 1.89 1.85 1x2pA7 ILE 34 HG12 -0.09 0.29 -0.02 -0.04 1.49 1.63 1x2pA7 ILE 34 HG13 -0.59 -0.05 -0.12 -0.04 1.21 0.40 1x2pA7 ILE 34 HG23 -0.31 0.01 -0.20 -0.04 0.93 0.39 1x2pA7 ILE 34 HD13 0.07 -0.04 -0.39 -0.04 0.88 0.48 1x2pA7 LEU 35 H 0.03 0.31 0.17 -0.55 8.37 8.33 1x2pA7 LEU 35 HA 0.05 -0.03 0.35 -0.75 4.35 3.97 1x2pA7 LEU 35 HB2 0.25 0.20 0.13 -0.04 1.64 2.18 1x2pA7 LEU 35 HB3 0.28 -0.04 0.01 -0.04 1.64 1.84 1x2pA7 LEU 35 HG 0.10 0.04 -0.01 -0.04 1.64 1.73 1x2pA7 LEU 35 HD13 0.02 -0.03 -0.06 -0.04 0.93 0.82 1x2pA7 LEU 35 HD23 0.20 0.01 -0.07 -0.04 0.89 0.99 1x2pA7 ARG 36 H 0.22 0.41 0.20 -0.55 8.46 8.73 1x2pA7 ARG 36 HA -0.05 0.28 0.85 -0.75 4.34 4.67 1x2pA7 ARG 36 HB2 0.02 0.04 -0.13 -0.04 1.90 1.79 1x2pA7 ARG 36 HB3 0.04 -0.08 -0.01 -0.04 1.80 1.71 1x2pA7 ARG 36 HG2 -0.02 -0.07 -0.05 -0.04 1.67 1.49 1x2pA7 ARG 36 HG3 -0.05 0.07 0.12 -0.04 1.67 1.77 1x2pA7 ARG 36 HD2 -0.05 0.02 -0.04 -0.04 3.22 3.11 1x2pA7 ARG 36 HD3 -0.06 -0.01 -0.03 -0.04 3.22 3.08 1x2pA7 GLN 37 H -0.08 0.23 0.01 -0.55 8.47 8.08 1x2pA7 GLN 37 HA 0.01 0.06 1.10 -0.75 4.36 4.78 1x2pA7 GLN 37 HB2 -0.35 -0.01 0.12 -0.04 2.15 1.87 1x2pA7 GLN 37 HB3 -0.44 0.26 0.15 -0.04 2.02 1.95 1x2pA7 GLN 37 HG2 -3.16 0.01 -0.08 -0.04 2.40 -0.87 1x2pA7 GLN 37 HG3 -0.78 0.01 -0.61 -0.04 2.39 0.98 1x2pA7 GLN 37 HE21 -2.27 -0.01 -0.12 -0.04 6.97 4.52 1x2pA7 GLN 37 HE22 -0.81 0.00 -0.09 -0.04 7.69 6.75 1x2pA7 THR 38 H 0.26 0.09 -0.04 -0.55 8.28 8.04 1x2pA7 THR 38 HA 0.09 0.03 0.35 -0.75 4.39 4.11 1x2pA7 THR 38 HB 0.46 0.03 0.04 -0.04 4.32 4.80 1x2pA7 THR 38 HG23 0.12 0.00 -0.04 -0.04 1.22 1.27 1x2pA7 THR 39 H 0.34 0.29 -0.45 -0.55 8.28 7.90 1x2pA7 THR 39 HA 0.16 0.20 0.66 -0.75 4.39 4.66 1x2pA7 THR 39 HB 0.19 -0.09 0.19 -0.04 4.32 4.57 1x2pA7 THR 39 HG23 0.14 0.05 -0.22 -0.04 1.22 1.14 1x2pA7 ALA 40 H 0.19 0.16 0.14 -0.55 8.40 8.34 1x2pA7 ALA 40 HA 0.52 0.24 0.73 -0.75 4.34 5.07 1x2pA7 ALA 40 HB3 0.15 0.02 0.09 -0.04 1.41 1.64 1x2pA7 ASP 41 H 0.23 -0.13 -0.23 -0.55 8.40 7.72 1x2pA7 ASP 41 HA -0.16 0.32 1.03 -0.75 4.63 5.07 1x2pA7 ASP 41 HB2 0.21 -0.07 0.07 -0.04 2.71 2.88 1x2pA7 ASP 41 HB3 -0.01 0.01 -0.05 -0.04 2.70 2.61 1x2pA7 TRP 42 H 0.38 -0.03 -0.01 -0.55 7.97 7.76 1x2pA7 TRP 42 HA 0.03 0.21 0.99 -0.75 4.62 5.10 1x2pA7 TRP 42 HB2 0.03 -0.06 0.03 -0.04 3.23 3.19 1x2pA7 TRP 42 HB3 0.05 0.08 -0.05 -0.04 3.23 3.27 1x2pA7 TRP 42 HD1 -0.02 -0.08 -0.15 -0.04 7.22 6.94 1x2pA7 TRP 42 HE1 -0.04 0.02 -0.07 -0.04 10.20 10.06 1x2pA7 TRP 42 HE3 0.08 0.06 -0.23 -0.04 7.59 7.47 1x2pA7 TRP 42 HZ2 -0.03 0.01 -0.05 -0.04 7.44 7.33 1x2pA7 TRP 42 HZ3 0.08 0.00 -0.15 -0.04 7.13 7.02 1x2pA7 TRP 42 HH2 0.02 -0.02 -0.05 -0.04 7.19 7.09 1x2pA7 TRP 43 H 0.39 1.05 0.33 -0.55 7.97 9.20 1x2pA7 TRP 43 HA 0.25 0.06 1.02 -0.75 4.62 5.19 1x2pA7 TRP 43 HB2 0.02 0.03 -0.10 -0.04 3.23 3.14 1x2pA7 TRP 43 HB3 0.02 0.08 -0.03 -0.04 3.23 3.26 1x2pA7 TRP 43 HD1 0.10 0.12 -0.74 -0.04 7.22 6.66 1x2pA7 TRP 43 HE1 0.01 -0.01 -0.05 -0.04 10.20 10.10 1x2pA7 TRP 43 HE3 -0.36 -0.02 -0.15 -0.04 7.59 7.02 1x2pA7 TRP 43 HZ2 -0.02 0.02 -0.06 -0.04 7.44 7.33 1x2pA7 TRP 43 HZ3 -1.07 -0.02 -0.16 -0.04 7.13 5.83 1x2pA7 TRP 43 HH2 -0.01 -0.01 -0.09 -0.04 7.19 7.03 1x2pA7 TRP 44 H 0.39 0.76 0.31 -0.55 7.97 8.87 1x2pA7 TRP 44 HA -0.15 0.10 1.00 -0.75 4.62 4.81 1x2pA7 TRP 44 HB2 -0.33 -0.06 0.01 -0.04 3.23 2.81 1x2pA7 TRP 44 HB3 -0.09 -0.12 0.19 -0.04 3.23 3.16 1x2pA7 TRP 44 HD1 -0.09 -0.15 -0.05 -0.04 7.22 6.89 1x2pA7 TRP 44 HE1 -0.07 -0.01 -0.08 -0.04 10.20 10.00 1x2pA7 TRP 44 HE3 -3.02 -0.07 -0.09 -0.04 7.59 4.37 1x2pA7 TRP 44 HZ2 -0.06 0.00 -0.11 -0.04 7.44 7.23 1x2pA7 TRP 44 HZ3 -0.12 -0.02 -0.07 -0.04 7.13 6.88 1x2pA7 TRP 44 HH2 -0.03 0.04 -0.08 -0.04 7.19 7.07 1x2pA7 GLY 45 H -0.27 0.24 0.32 -0.55 8.43 8.17 1x2pA7 GLY 45 HA2 -0.08 0.21 1.02 -0.51 4.01 4.65 1x2pA7 GLY 45 HA3 -0.08 -0.06 0.26 -0.51 4.01 3.63 1x2pA7 GLU 46 H -0.09 0.38 0.28 -0.55 8.60 8.62 1x2pA7 GLU 46 HA -0.22 0.01 0.98 -0.75 4.29 4.31 1x2pA7 GLU 46 HB2 -0.07 -0.00 -0.03 -0.04 2.09 1.94 1x2pA7 GLU 46 HB3 -0.03 -0.07 0.15 -0.04 1.99 1.99 1x2pA7 GLU 46 HG2 -0.02 0.23 -0.13 -0.04 2.34 2.37 1x2pA7 GLU 46 HG3 -0.02 0.11 0.18 -0.04 2.34 2.57 1x2pA7 ARG 47 H -0.08 0.08 -0.18 -0.55 8.46 7.73 1x2pA7 ARG 47 HA -0.00 0.18 0.71 -0.75 4.34 4.47 1x2pA7 ARG 47 HB2 -0.02 -0.05 -0.07 -0.04 1.90 1.72 1x2pA7 ARG 47 HB3 0.00 0.02 0.09 -0.04 1.80 1.87 1x2pA7 ARG 47 HG2 0.05 -0.02 -0.15 -0.04 1.67 1.51 1x2pA7 ARG 47 HG3 0.04 -0.05 -0.06 -0.04 1.67 1.56 1x2pA7 ARG 47 HD2 0.04 -0.01 0.08 -0.04 3.22 3.29 1x2pA7 ARG 47 HD3 0.10 0.09 -0.01 -0.04 3.22 3.36 1x2pA7 ALA 48 H 0.01 0.14 0.13 -0.55 8.40 8.14 1x2pA7 ALA 48 HA 0.00 0.08 0.47 -0.75 4.34 4.14 1x2pA7 ALA 48 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1x2pA7 GLY 49 H 0.01 0.21 0.30 -0.55 8.43 8.39 1x2pA7 GLY 49 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1x2pA7 GLY 49 HA3 0.01 0.03 0.39 -0.51 4.01 3.93 1x2pA7 CYS 50 H -0.01 0.19 -1.20 -0.55 8.50 6.94 1x2pA7 CYS 50 HA -0.01 0.25 0.86 -0.75 4.58 4.92 1x2pA7 CYS 50 HB2 -0.02 -0.05 -0.23 -0.04 2.97 2.64 1x2pA7 CYS 50 HB3 -0.04 -0.08 -0.14 -0.04 2.97 2.67 1x2pA7 CYS 51 H -0.05 0.27 0.04 -0.55 8.50 8.22 1x2pA7 CYS 51 HA -0.24 0.08 0.88 -0.75 4.58 4.54 1x2pA7 CYS 51 HB2 0.11 -0.01 0.09 -0.04 2.97 3.11 1x2pA7 CYS 51 HB3 0.07 0.04 0.06 -0.04 2.97 3.10 1x2pA7 GLY 52 H -0.58 0.40 0.16 -0.55 8.43 7.86 1x2pA7 GLY 52 HA2 -0.48 0.17 0.66 -0.51 4.01 3.84 1x2pA7 GLY 52 HA3 -0.22 -0.01 0.10 -0.51 4.01 3.37 1x2pA7 TYR 53 H 0.09 0.48 0.21 -0.55 8.29 8.52 1x2pA7 TYR 53 HA 0.01 0.07 1.00 -0.75 4.56 4.89 1x2pA7 TYR 53 HB2 0.19 0.25 0.29 -0.04 3.06 3.75 1x2pA7 TYR 53 HB3 0.41 -0.04 0.00 -0.04 2.98 3.31 1x2pA7 TYR 53 HD2 0.50 0.13 -0.09 -0.04 7.15 7.65 1x2pA7 TYR 53 HE2 0.28 -0.03 -0.13 -0.04 6.85 6.93 1x2pA7 ILE 54 H 0.50 1.19 0.53 -0.55 8.25 9.93 1x2pA7 ILE 54 HA 0.36 0.13 0.91 -0.75 4.18 4.82 1x2pA7 ILE 54 HB 0.19 0.08 0.01 -0.04 1.89 2.13 1x2pA7 ILE 54 HG12 0.10 -0.18 -0.11 -0.04 1.49 1.26 1x2pA7 ILE 54 HG13 0.28 0.03 -0.14 -0.04 1.21 1.33 1x2pA7 ILE 54 HG23 0.37 -0.00 -0.16 -0.04 0.93 1.10 1x2pA7 ILE 54 HD13 0.07 0.01 -0.22 -0.04 0.88 0.71 1x2pA7 PRO 55 HA -0.80 0.20 0.66 -0.51 4.44 3.99 1x2pA7 PRO 55 HB2 -0.65 -0.01 0.00 -0.04 2.28 1.58 1x2pA7 PRO 55 HB3 -1.00 0.07 0.10 -0.04 2.02 1.15 1x2pA7 PRO 55 HG2 -0.30 -0.05 0.04 -0.04 2.03 1.68 1x2pA7 PRO 55 HG3 -0.58 0.07 0.05 -0.04 2.03 1.53 1x2pA7 PRO 55 HD2 0.19 0.08 0.20 -0.04 3.68 4.11 1x2pA7 PRO 55 HD3 0.17 0.17 0.23 -0.04 3.65 4.18 1x2pA7 ALA 56 H -0.71 0.44 0.19 -0.55 8.40 7.78 1x2pA7 ALA 56 HA -1.15 0.12 0.86 -0.75 4.34 3.41 1x2pA7 ALA 56 HB3 -1.05 0.03 -0.13 -0.04 1.41 0.22 1x2pA7 ASN 57 H -0.44 -0.03 -0.02 -0.55 8.53 7.50 1x2pA7 ASN 57 HA -0.25 0.13 0.34 -0.75 4.76 4.23 1x2pA7 ASN 57 HB2 -0.40 0.05 -0.44 -0.04 2.88 2.05 1x2pA7 ASN 57 HB3 -0.38 -0.03 -0.16 -0.04 2.79 2.18 1x2pA7 ASN 57 HD21 -0.25 -0.03 0.05 -0.04 7.03 6.76 1x2pA7 ASN 57 HD22 -0.16 -0.04 0.06 -0.04 7.74 7.57 1x2pA7 HIS 58 H -0.25 0.07 -0.02 -0.55 8.41 7.67 1x2pA7 HIS 58 HA -0.07 0.15 0.45 -0.75 4.63 4.41 1x2pA7 HIS 58 HB2 -0.13 -0.02 0.06 -0.04 3.26 3.14 1x2pA7 HIS 58 HB3 0.22 0.01 -0.04 -0.04 3.20 3.35 1x2pA7 HIS 58 HD2 -0.06 0.05 -0.11 -0.04 6.97 6.81 1x2pA7 HIS 58 HE1 -0.34 0.01 -0.05 -0.04 7.75 7.32 1x2pA7 VAL 59 H -0.13 -0.08 -0.12 -0.55 8.24 7.36 1x2pA7 VAL 59 HA 0.01 0.19 0.89 -0.75 4.13 4.47 1x2pA7 VAL 59 HB 0.10 0.03 -0.09 -0.04 2.12 2.13 1x2pA7 VAL 59 HG13 -0.30 -0.02 -0.25 -0.04 0.97 0.35 1x2pA7 VAL 59 HG23 -0.20 0.00 -0.07 -0.04 0.95 0.64 1x2pA7 GLY 60 H 0.24 0.52 0.30 -0.55 8.43 8.94 1x2pA7 GLY 60 HA2 0.43 0.06 0.36 -0.51 4.01 4.35 1x2pA7 GLY 60 HA3 0.15 0.10 0.30 -0.51 4.01 4.05 1x2pA7 LYS 61 H 0.03 0.19 0.06 -0.55 8.42 8.15 1x2pA7 LYS 61 HA -0.23 0.17 0.87 -0.75 4.32 4.38 1x2pA7 LYS 61 HB2 -0.20 -0.03 0.14 -0.04 1.87 1.74 1x2pA7 LYS 61 HB3 -0.14 0.00 0.16 -0.04 1.79 1.78 1x2pA7 LYS 61 HG2 -0.67 0.07 0.04 -0.04 1.46 0.86 1x2pA7 LYS 61 HG3 -0.52 -0.01 0.00 -0.04 1.46 0.89 1x2pA7 LYS 61 HD2 -0.15 -0.04 -0.02 -0.04 1.69 1.44 1x2pA7 LYS 61 HD3 -0.17 0.03 -0.07 -0.04 1.68 1.43 1x2pA7 LYS 61 HE2 -0.17 0.07 0.01 -0.04 2.99 2.85 1x2pA7 LYS 61 HE3 -0.22 -0.00 0.01 -0.04 2.99 2.73 1x2pA7 HIS 62 H 0.06 0.27 -0.04 -0.55 8.41 8.16 1x2pA7 HIS 62 HA -0.02 0.11 0.74 -0.75 4.63 4.70 1x2pA7 HIS 62 HB2 -0.00 -0.03 -0.12 -0.04 3.26 3.08 1x2pA7 HIS 62 HB3 -0.01 0.04 -0.06 -0.04 3.20 3.12 1x2pA7 HIS 62 HD2 -0.00 -0.02 -0.03 -0.04 6.97 6.87 1x2pA7 HIS 62 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.67 1x2pA7 SER 63 H -0.49 0.10 0.10 -0.55 8.46 7.62 1x2pA7 SER 63 HA -0.10 0.00 0.31 -0.75 4.49 3.95 1x2pA7 SER 63 HB2 -0.26 -0.02 0.13 -0.04 3.95 3.76 1x2pA7 SER 63 HB3 -0.15 0.04 -0.08 -0.04 3.93 3.70 1x2pA7 GLY 64 H -0.03 0.05 0.14 -0.55 8.43 8.04 1x2pA7 GLY 64 HA2 0.02 0.12 0.33 -0.51 4.01 3.97 1x2pA7 GLY 64 HA3 -0.00 -0.04 0.33 -0.51 4.01 3.79 1x2pA7 PRO 65 HA 0.05 0.07 0.49 -0.51 4.44 4.53 1x2pA7 PRO 65 HB2 0.05 -0.00 0.09 -0.04 2.28 2.37 1x2pA7 PRO 65 HB3 0.12 0.02 0.06 -0.04 2.02 2.18 1x2pA7 PRO 65 HG2 0.05 -0.02 0.07 -0.04 2.03 2.09 1x2pA7 PRO 65 HG3 0.12 0.02 0.01 -0.04 2.03 2.14 1x2pA7 PRO 65 HD2 0.05 0.00 0.09 -0.04 3.68 3.78 1x2pA7 PRO 65 HD3 0.12 0.27 -0.04 -0.04 3.65 3.95 1x2pA7 SER 66 H 0.01 0.36 0.18 -0.55 8.46 8.46 1x2pA7 SER 66 HA 0.01 -0.06 0.26 -0.75 4.49 3.95 1x2pA7 SER 66 HB2 0.00 -0.04 -0.04 -0.04 3.95 3.83 1x2pA7 SER 66 HB3 0.00 0.03 0.09 -0.04 3.93 4.02 1x2pA7 SER 67 H 0.01 0.05 0.21 -0.55 8.46 8.19 1x2pA7 SER 67 HA 0.01 0.12 0.43 -0.75 4.49 4.29 1x2pA7 SER 67 HB2 0.01 0.04 0.17 -0.04 3.95 4.13 1x2pA7 SER 67 HB3 0.01 -0.04 0.12 -0.04 3.93 3.97 1x2pA7 GLY 68 H 0.01 0.08 -0.09 -0.55 8.43 7.88 1x2pA7 GLY 68 HA2 0.00 0.03 0.08 -0.51 4.01 3.61 1x2pA7 GLY 68 HA3 0.00 0.28 0.59 -0.51 4.01 4.37