============================================================================= 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 -0.998 3.867 1.652 -99.200 -91.000 TYR 16 0.840 3.862 -10.047 1.403 -99.200 -91.000 PHE 26 1.000 4.487 -5.009 -1.081 -99.200 -91.000 TRP 42 1.040 -5.908 -10.219 4.421 -99.200 -91.000 TRP6 42 1.020 -4.192 -11.153 3.118 -99.200 -91.000 TRP 43 1.040 -5.602 -1.903 3.439 -99.200 -91.000 TRP6 43 1.020 -4.249 -0.009 3.751 -99.200 -91.000 TRP 44 1.040 -7.813 -4.775 -5.911 -99.200 -91.000 TRP6 44 1.020 -7.822 -7.038 -6.536 -99.200 -91.000 TYR 53 0.840 -8.083 -8.945 -2.338 -99.200 -91.000 HIS 58 0.900 5.050 -7.109 5.090 -99.200 -91.000 HIS 62 0.900 0.049 8.941 4.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA1 GLY 1 HA2 0.01 -0.02 0.13 -0.51 4.01 3.62 1x2pA1 GLY 1 HA3 0.01 -0.10 0.19 -0.51 4.01 3.59 1x2pA1 SER 2 H 0.01 0.13 -0.03 -0.55 8.46 8.02 1x2pA1 SER 2 HA 0.01 0.21 0.85 -0.75 4.49 4.81 1x2pA1 SER 2 HB2 0.01 -0.00 0.02 -0.04 3.95 3.93 1x2pA1 SER 2 HB3 0.01 0.07 -0.08 -0.04 3.93 3.90 1x2pA1 SER 3 H 0.01 0.22 0.03 -0.55 8.46 8.18 1x2pA1 SER 3 HA 0.01 0.14 0.89 -0.75 4.49 4.78 1x2pA1 SER 3 HB2 0.01 0.02 0.06 -0.04 3.95 4.00 1x2pA1 SER 3 HB3 0.01 -0.02 -0.01 -0.04 3.93 3.87 1x2pA1 GLY 4 H 0.01 0.09 0.13 -0.55 8.43 8.12 1x2pA1 GLY 4 HA2 0.02 0.12 0.46 -0.51 4.01 4.11 1x2pA1 GLY 4 HA3 0.02 -0.00 0.23 -0.51 4.01 3.74 1x2pA1 SER 5 H 0.02 0.22 -0.03 -0.55 8.46 8.13 1x2pA1 SER 5 HA 0.01 0.16 0.94 -0.75 4.49 4.84 1x2pA1 SER 5 HB2 0.02 0.01 0.11 -0.04 3.95 4.05 1x2pA1 SER 5 HB3 0.01 0.01 0.12 -0.04 3.93 4.03 1x2pA1 SER 6 H 0.01 0.11 -0.09 -0.55 8.46 7.95 1x2pA1 SER 6 HA 0.01 -0.03 0.40 -0.75 4.49 4.12 1x2pA1 SER 6 HB2 0.01 0.25 0.09 -0.04 3.95 4.26 1x2pA1 SER 6 HB3 0.01 0.02 0.06 -0.04 3.93 3.97 1x2pA1 GLY 7 H 0.02 0.23 0.15 -0.55 8.43 8.29 1x2pA1 GLY 7 HA2 0.03 0.30 0.46 -0.51 4.01 4.28 1x2pA1 GLY 7 HA3 0.03 -0.03 0.12 -0.51 4.01 3.62 1x2pA1 GLU 8 H 0.04 0.21 -0.10 -0.55 8.60 8.21 1x2pA1 GLU 8 HA 0.12 0.18 1.05 -0.75 4.29 4.89 1x2pA1 GLU 8 HB2 0.02 0.24 0.12 -0.04 2.09 2.42 1x2pA1 GLU 8 HB3 0.36 0.01 -0.05 -0.04 1.99 2.26 1x2pA1 GLU 8 HG2 0.27 -0.00 -0.03 -0.04 2.34 2.54 1x2pA1 GLU 8 HG3 0.14 0.02 0.04 -0.04 2.34 2.51 1x2pA1 GLU 9 H 0.12 0.17 0.11 -0.55 8.60 8.45 1x2pA1 GLU 9 HA 0.12 0.18 0.67 -0.75 4.29 4.51 1x2pA1 GLU 9 HB2 0.04 -0.03 0.13 -0.04 2.09 2.19 1x2pA1 GLU 9 HB3 0.02 0.03 -0.05 -0.04 1.99 1.95 1x2pA1 GLU 9 HG2 0.04 0.06 -0.13 -0.04 2.34 2.26 1x2pA1 GLU 9 HG3 0.04 -0.05 -0.11 -0.04 2.34 2.18 1x2pA1 PHE 10 H 0.19 0.75 0.39 -0.55 8.34 9.11 1x2pA1 PHE 10 HA -0.05 0.24 0.85 -0.75 4.62 4.91 1x2pA1 PHE 10 HB2 -0.02 0.06 -0.04 -0.04 3.15 3.11 1x2pA1 PHE 10 HB3 -0.06 -0.08 -0.04 -0.04 3.06 2.84 1x2pA1 PHE 10 HD2 0.01 -0.10 -0.56 -0.04 7.28 6.59 1x2pA1 PHE 10 HE2 0.10 -0.06 -0.12 -0.04 7.38 7.26 1x2pA1 PHE 10 HZ 0.12 -0.04 -0.08 -0.04 7.32 7.28 1x2pA1 VAL 11 H 0.02 0.45 0.21 -0.55 8.24 8.37 1x2pA1 VAL 11 HA -0.02 0.42 0.92 -0.75 4.13 4.69 1x2pA1 VAL 11 HB -0.04 0.05 -0.01 -0.04 2.12 2.08 1x2pA1 VAL 11 HG13 0.00 -0.07 -0.17 -0.04 0.97 0.69 1x2pA1 VAL 11 HG23 -0.02 0.08 -0.20 -0.04 0.95 0.77 1x2pA1 ALA 12 H -0.02 0.28 0.05 -0.55 8.40 8.16 1x2pA1 ALA 12 HA 0.02 0.19 0.57 -0.75 4.34 4.37 1x2pA1 ALA 12 HB3 0.19 0.03 -0.18 -0.04 1.41 1.41 1x2pA1 ILE 13 H 0.06 0.87 0.46 -0.55 8.25 9.08 1x2pA1 ILE 13 HA 0.02 0.04 0.41 -0.75 4.18 3.90 1x2pA1 ILE 13 HB -0.01 -0.05 0.09 -0.04 1.89 1.88 1x2pA1 ILE 13 HG12 -0.04 0.02 -0.28 -0.04 1.49 1.16 1x2pA1 ILE 13 HG13 -0.01 -0.05 -0.02 -0.04 1.21 1.10 1x2pA1 ILE 13 HG23 -0.01 -0.01 -0.17 -0.04 0.93 0.70 1x2pA1 ILE 13 HD13 -0.10 0.00 -0.04 -0.04 0.88 0.70 1x2pA1 ALA 14 H 0.17 0.14 -0.50 -0.55 8.40 7.66 1x2pA1 ALA 14 HA 0.09 0.01 0.42 -0.75 4.34 4.11 1x2pA1 ALA 14 HB3 0.08 0.06 -0.03 -0.04 1.41 1.47 1x2pA1 ASP 15 H 0.09 0.13 0.17 -0.55 8.40 8.25 1x2pA1 ASP 15 HA 0.11 -0.01 0.48 -0.75 4.63 4.46 1x2pA1 ASP 15 HB2 -0.01 0.15 0.16 -0.04 2.71 2.97 1x2pA1 ASP 15 HB3 0.04 -0.13 0.26 -0.04 2.70 2.84 1x2pA1 TYR 16 H -0.19 0.43 0.37 -0.55 8.29 8.35 1x2pA1 TYR 16 HA -0.31 0.20 0.92 -0.75 4.56 4.62 1x2pA1 TYR 16 HB2 -0.93 0.08 -0.04 -0.04 3.06 2.13 1x2pA1 TYR 16 HB3 -1.25 -0.08 0.12 -0.04 2.98 1.73 1x2pA1 TYR 16 HD2 -0.84 0.07 0.04 -0.04 7.15 6.38 1x2pA1 TYR 16 HE2 -0.15 0.01 -0.03 -0.04 6.85 6.64 1x2pA1 ALA 17 H -1.17 0.23 0.08 -0.55 8.40 6.99 1x2pA1 ALA 17 HA -0.55 0.11 0.90 -0.75 4.34 4.04 1x2pA1 ALA 17 HB3 -0.29 0.04 -0.04 -0.04 1.41 1.08 1x2pA1 ALA 18 H -0.47 0.11 -0.06 -0.55 8.40 7.44 1x2pA1 ALA 18 HA -0.19 -0.04 0.34 -0.75 4.34 3.70 1x2pA1 ALA 18 HB3 -0.02 0.04 -0.18 -0.04 1.41 1.21 1x2pA1 THR 19 H 0.05 0.04 0.24 -0.55 8.28 8.07 1x2pA1 THR 19 HA -0.05 0.19 0.67 -0.75 4.39 4.44 1x2pA1 THR 19 HB 0.10 -0.05 0.17 -0.04 4.32 4.49 1x2pA1 THR 19 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.13 1x2pA1 ASP 20 H 0.07 -0.04 0.01 -0.55 8.40 7.90 1x2pA1 ASP 20 HA 0.02 0.34 0.96 -0.75 4.63 5.19 1x2pA1 ASP 20 HB2 0.08 -0.01 0.03 -0.04 2.71 2.77 1x2pA1 ASP 20 HB3 0.04 -0.16 0.05 -0.04 2.70 2.59 1x2pA1 GLU 21 H 0.02 0.20 0.11 -0.55 8.60 8.39 1x2pA1 GLU 21 HA 0.02 0.24 0.69 -0.75 4.29 4.49 1x2pA1 GLU 21 HB2 0.02 0.05 0.21 -0.04 2.09 2.33 1x2pA1 GLU 21 HB3 0.01 0.04 0.08 -0.04 1.99 2.07 1x2pA1 GLU 21 HG2 0.02 -0.04 -0.04 -0.04 2.34 2.24 1x2pA1 GLU 21 HG3 0.02 0.04 0.02 -0.04 2.34 2.38 1x2pA1 THR 22 H 0.07 -0.05 -0.56 -0.55 8.28 7.19 1x2pA1 THR 22 HA 0.10 0.29 0.88 -0.75 4.39 4.90 1x2pA1 THR 22 HB 0.14 0.02 0.17 -0.04 4.32 4.61 1x2pA1 THR 22 HG23 0.05 -0.01 -0.25 -0.04 1.22 0.97 1x2pA1 GLN 23 H 0.09 0.24 -0.11 -0.55 8.47 8.15 1x2pA1 GLN 23 HA 0.22 0.47 1.13 -0.75 4.36 5.42 1x2pA1 GLN 23 HB2 0.17 -0.10 0.08 -0.04 2.15 2.26 1x2pA1 GLN 23 HB3 0.34 0.08 0.12 -0.04 2.02 2.52 1x2pA1 GLN 23 HG2 0.51 0.19 -0.05 -0.04 2.40 3.01 1x2pA1 GLN 23 HG3 0.25 -0.15 -0.31 -0.04 2.39 2.13 1x2pA1 GLN 23 HE21 0.27 0.10 0.09 -0.04 6.97 7.39 1x2pA1 GLN 23 HE22 0.18 -0.30 0.11 -0.04 7.69 7.63 1x2pA1 LEU 24 H 0.20 0.36 0.16 -0.55 8.37 8.54 1x2pA1 LEU 24 HA 0.06 0.19 0.86 -0.75 4.35 4.71 1x2pA1 LEU 24 HB2 0.18 0.01 -0.12 -0.04 1.64 1.67 1x2pA1 LEU 24 HB3 0.17 0.03 -0.17 -0.04 1.64 1.63 1x2pA1 LEU 24 HG -0.06 -0.03 -0.42 -0.04 1.64 1.09 1x2pA1 LEU 24 HD13 -0.11 0.01 -0.39 -0.04 0.93 0.39 1x2pA1 LEU 24 HD23 -0.02 0.02 -0.24 -0.04 0.89 0.61 1x2pA1 SER 25 H 0.02 0.22 0.14 -0.55 8.46 8.29 1x2pA1 SER 25 HA -0.34 0.15 0.93 -0.75 4.49 4.47 1x2pA1 SER 25 HB2 -0.09 0.03 0.13 -0.04 3.95 3.97 1x2pA1 SER 25 HB3 -0.24 0.20 0.16 -0.04 3.93 4.01 1x2pA1 PHE 26 H -0.79 0.24 0.21 -0.55 8.34 7.44 1x2pA1 PHE 26 HA 0.01 0.20 0.78 -0.75 4.62 4.85 1x2pA1 PHE 26 HB2 0.03 0.02 -0.00 -0.04 3.15 3.15 1x2pA1 PHE 26 HB3 0.02 0.06 -0.16 -0.04 3.06 2.94 1x2pA1 PHE 26 HD2 0.04 -0.03 -0.45 -0.04 7.28 6.81 1x2pA1 PHE 26 HE2 -0.00 0.05 -0.12 -0.04 7.38 7.26 1x2pA1 PHE 26 HZ -0.23 -0.03 -0.07 -0.04 7.32 6.95 1x2pA1 LEU 27 H 0.20 0.20 0.17 -0.55 8.37 8.39 1x2pA1 LEU 27 HA 0.09 0.12 1.04 -0.75 4.35 4.85 1x2pA1 LEU 27 HB2 0.04 0.05 0.06 -0.04 1.64 1.75 1x2pA1 LEU 27 HB3 0.06 -0.02 0.06 -0.04 1.64 1.70 1x2pA1 LEU 27 HG 0.06 0.06 -0.34 -0.04 1.64 1.38 1x2pA1 LEU 27 HD13 0.04 -0.02 0.05 -0.04 0.93 0.96 1x2pA1 LEU 27 HD23 0.03 0.00 -0.01 -0.04 0.89 0.87 1x2pA1 ARG 28 H 0.10 0.05 0.08 -0.55 8.46 8.15 1x2pA1 ARG 28 HA 0.13 0.10 0.21 -0.75 4.34 4.03 1x2pA1 ARG 28 HB2 0.08 -0.22 0.03 -0.04 1.90 1.75 1x2pA1 ARG 28 HB3 0.05 -0.03 0.11 -0.04 1.80 1.89 1x2pA1 ARG 28 HG2 0.04 0.01 -0.33 -0.04 1.67 1.35 1x2pA1 ARG 28 HG3 0.05 0.18 -0.18 -0.04 1.67 1.68 1x2pA1 ARG 28 HD2 0.03 0.14 -0.06 -0.04 3.22 3.29 1x2pA1 ARG 28 HD3 0.03 -0.10 -0.02 -0.04 3.22 3.10 1x2pA1 GLY 29 H 0.05 0.23 0.25 -0.55 8.43 8.42 1x2pA1 GLY 29 HA2 0.02 0.02 0.34 -0.51 4.01 3.88 1x2pA1 GLY 29 HA3 0.03 0.16 0.77 -0.51 4.01 4.47 1x2pA1 GLU 30 H 0.07 0.80 -0.13 -0.55 8.60 8.80 1x2pA1 GLU 30 HA 0.03 0.00 0.37 -0.75 4.29 3.94 1x2pA1 GLU 30 HB2 0.13 0.04 0.17 -0.04 2.09 2.39 1x2pA1 GLU 30 HB3 0.06 0.02 -0.07 -0.04 1.99 1.96 1x2pA1 GLU 30 HG2 0.05 0.05 0.08 -0.04 2.34 2.48 1x2pA1 GLU 30 HG3 0.09 0.02 0.15 -0.04 2.34 2.56 1x2pA1 LYS 31 H 0.01 0.07 0.19 -0.55 8.42 8.13 1x2pA1 LYS 31 HA -0.01 0.35 0.71 -0.75 4.32 4.62 1x2pA1 LYS 31 HB2 0.01 -0.07 0.21 -0.04 1.87 1.98 1x2pA1 LYS 31 HB3 0.01 -0.02 0.04 -0.04 1.79 1.78 1x2pA1 LYS 31 HG2 0.00 0.08 0.06 -0.04 1.46 1.56 1x2pA1 LYS 31 HG3 0.00 -0.05 0.03 -0.04 1.46 1.41 1x2pA1 LYS 31 HD2 0.00 -0.07 -0.06 -0.04 1.69 1.52 1x2pA1 LYS 31 HD3 0.00 0.14 -0.09 -0.04 1.68 1.69 1x2pA1 LYS 31 HE2 -0.02 -0.02 -0.16 -0.04 2.99 2.75 1x2pA1 LYS 31 HE3 -0.00 0.12 -0.06 -0.04 2.99 3.01 1x2pA1 ILE 32 H -0.05 0.74 0.35 -0.55 8.25 8.74 1x2pA1 ILE 32 HA -0.08 0.09 0.71 -0.75 4.18 4.14 1x2pA1 ILE 32 HB -0.20 -0.03 -0.11 -0.04 1.89 1.50 1x2pA1 ILE 32 HG12 -0.27 0.36 -0.15 -0.04 1.49 1.39 1x2pA1 ILE 32 HG13 -1.00 -0.07 -0.21 -0.04 1.21 -0.11 1x2pA1 ILE 32 HG23 -0.27 0.00 -0.20 -0.04 0.93 0.42 1x2pA1 ILE 32 HD13 -0.30 -0.02 -0.27 -0.04 0.88 0.26 1x2pA1 LEU 33 H -0.04 0.21 0.18 -0.55 8.37 8.17 1x2pA1 LEU 33 HA 0.05 0.28 0.79 -0.75 4.35 4.70 1x2pA1 LEU 33 HB2 -0.01 0.10 0.13 -0.04 1.64 1.82 1x2pA1 LEU 33 HB3 -0.01 -0.04 0.11 -0.04 1.64 1.65 1x2pA1 LEU 33 HG 0.02 0.01 -0.11 -0.04 1.64 1.52 1x2pA1 LEU 33 HD13 0.04 0.04 -0.26 -0.04 0.93 0.70 1x2pA1 LEU 33 HD23 0.03 -0.00 -0.23 -0.04 0.89 0.64 1x2pA1 ILE 34 H 0.05 1.11 0.31 -0.55 8.25 9.17 1x2pA1 ILE 34 HA -0.03 0.13 0.68 -0.75 4.18 4.21 1x2pA1 ILE 34 HB -0.16 -0.04 0.14 -0.04 1.89 1.79 1x2pA1 ILE 34 HG12 -0.12 0.17 -0.16 -0.04 1.49 1.33 1x2pA1 ILE 34 HG13 -0.67 -0.01 -0.16 -0.04 1.21 0.33 1x2pA1 ILE 34 HG23 -0.28 0.02 -0.22 -0.04 0.93 0.41 1x2pA1 ILE 34 HD13 0.01 -0.02 -0.35 -0.04 0.88 0.48 1x2pA1 LEU 35 H 0.00 0.27 0.09 -0.55 8.37 8.19 1x2pA1 LEU 35 HA 0.06 -0.00 0.40 -0.75 4.35 4.06 1x2pA1 LEU 35 HB2 0.23 0.12 0.06 -0.04 1.64 2.01 1x2pA1 LEU 35 HB3 0.37 -0.02 0.01 -0.04 1.64 1.96 1x2pA1 LEU 35 HG 0.11 0.08 0.03 -0.04 1.64 1.83 1x2pA1 LEU 35 HD13 0.01 -0.03 -0.06 -0.04 0.93 0.81 1x2pA1 LEU 35 HD23 0.22 0.01 -0.06 -0.04 0.89 1.03 1x2pA1 ARG 36 H 0.30 0.47 0.18 -0.55 8.46 8.85 1x2pA1 ARG 36 HA -0.03 0.25 0.97 -0.75 4.34 4.77 1x2pA1 ARG 36 HB2 0.01 0.01 -0.03 -0.04 1.90 1.86 1x2pA1 ARG 36 HB3 0.00 -0.04 -0.11 -0.04 1.80 1.61 1x2pA1 ARG 36 HG2 -0.06 -0.06 0.04 -0.04 1.67 1.54 1x2pA1 ARG 36 HG3 -0.05 0.04 0.16 -0.04 1.67 1.77 1x2pA1 ARG 36 HD2 -0.05 0.04 -0.01 -0.04 3.22 3.17 1x2pA1 ARG 36 HD3 -0.05 0.02 -0.12 -0.04 3.22 3.03 1x2pA1 GLN 37 H -0.14 0.09 0.15 -0.55 8.47 8.03 1x2pA1 GLN 37 HA -0.43 0.13 0.88 -0.75 4.36 4.19 1x2pA1 GLN 37 HB2 -0.28 -0.06 0.09 -0.04 2.15 1.85 1x2pA1 GLN 37 HB3 -0.50 0.13 -0.11 -0.04 2.02 1.50 1x2pA1 GLN 37 HG2 -1.79 0.03 -0.08 -0.04 2.40 0.52 1x2pA1 GLN 37 HG3 -0.59 0.01 -0.14 -0.04 2.39 1.63 1x2pA1 GLN 37 HE21 -1.57 0.02 -0.08 -0.04 6.97 5.30 1x2pA1 GLN 37 HE22 -0.34 -0.01 -0.06 -0.04 7.69 7.24 1x2pA1 THR 38 H -0.04 0.03 0.09 -0.55 8.28 7.81 1x2pA1 THR 38 HA 0.04 -0.00 0.41 -0.75 4.39 4.09 1x2pA1 THR 38 HB 0.29 0.29 0.16 -0.04 4.32 5.02 1x2pA1 THR 38 HG23 0.13 -0.01 -0.05 -0.04 1.22 1.25 1x2pA1 THR 39 H 0.30 1.05 0.49 -0.55 8.28 9.57 1x2pA1 THR 39 HA 0.17 0.17 0.93 -0.75 4.39 4.90 1x2pA1 THR 39 HB 0.27 -0.23 0.18 -0.04 4.32 4.49 1x2pA1 THR 39 HG23 0.15 0.02 -0.05 -0.04 1.22 1.29 1x2pA1 ALA 40 H 0.19 0.16 0.13 -0.55 8.40 8.34 1x2pA1 ALA 40 HA 0.52 0.20 0.57 -0.75 4.34 4.88 1x2pA1 ALA 40 HB3 0.16 0.01 0.09 -0.04 1.41 1.63 1x2pA1 ASP 41 H 0.26 -0.14 -0.39 -0.55 8.40 7.58 1x2pA1 ASP 41 HA -0.12 0.31 1.04 -0.75 4.63 5.11 1x2pA1 ASP 41 HB2 0.17 -0.08 0.05 -0.04 2.71 2.81 1x2pA1 ASP 41 HB3 0.14 0.01 -0.07 -0.04 2.70 2.74 1x2pA1 TRP 42 H 0.42 -0.05 0.05 -0.55 7.97 7.84 1x2pA1 TRP 42 HA 0.08 0.15 1.02 -0.75 4.62 5.12 1x2pA1 TRP 42 HB2 0.13 -0.08 0.11 -0.04 3.23 3.36 1x2pA1 TRP 42 HB3 0.21 0.09 -0.02 -0.04 3.23 3.47 1x2pA1 TRP 42 HD1 0.03 -0.07 -0.10 -0.04 7.22 7.03 1x2pA1 TRP 42 HE1 -0.00 0.01 -0.06 -0.04 10.20 10.11 1x2pA1 TRP 42 HE3 0.16 0.11 -0.19 -0.04 7.59 7.62 1x2pA1 TRP 42 HZ2 0.01 0.00 -0.03 -0.04 7.44 7.38 1x2pA1 TRP 42 HZ3 0.08 0.01 -0.16 -0.04 7.13 7.01 1x2pA1 TRP 42 HH2 0.04 -0.05 -0.04 -0.04 7.19 7.10 1x2pA1 TRP 43 H 0.37 0.96 0.39 -0.55 7.97 9.15 1x2pA1 TRP 43 HA 0.19 0.42 1.13 -0.75 4.62 5.60 1x2pA1 TRP 43 HB2 -0.04 0.01 -0.09 -0.04 3.23 3.07 1x2pA1 TRP 43 HB3 -0.03 0.03 0.01 -0.04 3.23 3.19 1x2pA1 TRP 43 HD1 0.09 0.26 -0.75 -0.04 7.22 6.79 1x2pA1 TRP 43 HE1 0.00 -0.07 -0.06 -0.04 10.20 10.03 1x2pA1 TRP 43 HE3 -0.41 -0.02 -0.15 -0.04 7.59 6.97 1x2pA1 TRP 43 HZ2 -0.03 -0.00 -0.06 -0.04 7.44 7.31 1x2pA1 TRP 43 HZ3 -1.18 -0.01 -0.15 -0.04 7.13 5.75 1x2pA1 TRP 43 HH2 -0.04 -0.01 -0.08 -0.04 7.19 7.03 1x2pA1 TRP 44 H 0.30 0.96 0.34 -0.55 7.97 9.03 1x2pA1 TRP 44 HA -0.24 0.06 1.06 -0.75 4.62 4.75 1x2pA1 TRP 44 HB2 -0.45 -0.02 -0.05 -0.04 3.23 2.67 1x2pA1 TRP 44 HB3 -0.13 -0.08 0.15 -0.04 3.23 3.12 1x2pA1 TRP 44 HD1 -0.10 -0.22 -0.02 -0.04 7.22 6.84 1x2pA1 TRP 44 HE1 -0.07 -0.01 -0.07 -0.04 10.20 10.01 1x2pA1 TRP 44 HE3 -2.49 -0.05 -0.11 -0.04 7.59 4.90 1x2pA1 TRP 44 HZ2 -0.05 -0.01 -0.07 -0.04 7.44 7.26 1x2pA1 TRP 44 HZ3 0.02 -0.03 -0.11 -0.04 7.13 6.97 1x2pA1 TRP 44 HH2 0.00 0.03 -0.12 -0.04 7.19 7.06 1x2pA1 GLY 45 H -0.37 0.22 0.31 -0.55 8.43 8.04 1x2pA1 GLY 45 HA2 -0.15 0.23 1.05 -0.51 4.01 4.63 1x2pA1 GLY 45 HA3 -0.16 -0.07 0.28 -0.51 4.01 3.55 1x2pA1 GLU 46 H -0.14 0.35 0.27 -0.55 8.60 8.53 1x2pA1 GLU 46 HA -0.27 0.03 0.92 -0.75 4.29 4.22 1x2pA1 GLU 46 HB2 -0.11 0.02 -0.05 -0.04 2.09 1.90 1x2pA1 GLU 46 HB3 -0.05 -0.08 0.13 -0.04 1.99 1.94 1x2pA1 GLU 46 HG2 -0.03 0.19 -0.14 -0.04 2.34 2.31 1x2pA1 GLU 46 HG3 -0.04 0.18 0.20 -0.04 2.34 2.63 1x2pA1 ARG 47 H -0.09 0.10 -0.17 -0.55 8.46 7.75 1x2pA1 ARG 47 HA -0.01 0.18 0.70 -0.75 4.34 4.45 1x2pA1 ARG 47 HB2 -0.02 -0.04 -0.07 -0.04 1.90 1.73 1x2pA1 ARG 47 HB3 0.00 0.01 0.08 -0.04 1.80 1.86 1x2pA1 ARG 47 HG2 0.04 -0.01 -0.14 -0.04 1.67 1.52 1x2pA1 ARG 47 HG3 0.05 -0.05 -0.07 -0.04 1.67 1.56 1x2pA1 ARG 47 HD2 0.04 -0.03 0.08 -0.04 3.22 3.27 1x2pA1 ARG 47 HD3 0.10 0.10 -0.01 -0.04 3.22 3.37 1x2pA1 ALA 48 H 0.01 0.14 0.12 -0.55 8.40 8.12 1x2pA1 ALA 48 HA 0.00 0.09 0.48 -0.75 4.34 4.16 1x2pA1 ALA 48 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1x2pA1 GLY 49 H 0.01 0.23 0.28 -0.55 8.43 8.39 1x2pA1 GLY 49 HA2 0.01 0.03 0.33 -0.51 4.01 3.87 1x2pA1 GLY 49 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1x2pA1 CYS 50 H -0.01 0.15 -1.18 -0.55 8.50 6.91 1x2pA1 CYS 50 HA 0.00 0.25 0.85 -0.75 4.58 4.93 1x2pA1 CYS 50 HB2 -0.01 -0.08 -0.23 -0.04 2.97 2.61 1x2pA1 CYS 50 HB3 -0.03 -0.07 -0.13 -0.04 2.97 2.70 1x2pA1 CYS 51 H -0.04 0.27 0.03 -0.55 8.50 8.21 1x2pA1 CYS 51 HA -0.27 0.09 0.85 -0.75 4.58 4.49 1x2pA1 CYS 51 HB2 0.14 0.04 0.03 -0.04 2.97 3.14 1x2pA1 CYS 51 HB3 0.05 0.08 -0.10 -0.04 2.97 2.96 1x2pA1 GLY 52 H -0.61 0.36 0.12 -0.55 8.43 7.75 1x2pA1 GLY 52 HA2 -0.27 0.17 0.66 -0.51 4.01 4.06 1x2pA1 GLY 52 HA3 -0.15 -0.02 0.05 -0.51 4.01 3.38 1x2pA1 TYR 53 H 0.19 0.71 0.34 -0.55 8.29 8.98 1x2pA1 TYR 53 HA 0.05 0.10 1.06 -0.75 4.56 5.01 1x2pA1 TYR 53 HB2 0.19 0.16 0.25 -0.04 3.06 3.63 1x2pA1 TYR 53 HB3 0.43 -0.03 0.00 -0.04 2.98 3.35 1x2pA1 TYR 53 HD2 0.46 0.08 -0.07 -0.04 7.15 7.58 1x2pA1 TYR 53 HE2 0.29 0.01 -0.12 -0.04 6.85 6.98 1x2pA1 ILE 54 H 0.35 1.12 0.50 -0.55 8.25 9.68 1x2pA1 ILE 54 HA 0.16 0.11 0.98 -0.75 4.18 4.68 1x2pA1 ILE 54 HB 0.04 0.09 0.00 -0.04 1.89 1.98 1x2pA1 ILE 54 HG12 0.01 -0.20 -0.10 -0.04 1.49 1.17 1x2pA1 ILE 54 HG13 0.17 0.04 -0.20 -0.04 1.21 1.17 1x2pA1 ILE 54 HG23 0.22 -0.01 -0.14 -0.04 0.93 0.96 1x2pA1 ILE 54 HD13 -0.03 0.01 -0.22 -0.04 0.88 0.60 1x2pA1 PRO 55 HA -0.81 0.20 0.68 -0.51 4.44 4.00 1x2pA1 PRO 55 HB2 -0.51 -0.01 0.02 -0.04 2.28 1.74 1x2pA1 PRO 55 HB3 -0.96 0.06 0.12 -0.04 2.02 1.19 1x2pA1 PRO 55 HG2 -0.54 -0.04 0.06 -0.04 2.03 1.46 1x2pA1 PRO 55 HG3 -0.82 0.06 0.07 -0.04 2.03 1.30 1x2pA1 PRO 55 HD2 -0.20 0.08 0.21 -0.04 3.68 3.73 1x2pA1 PRO 55 HD3 -0.26 0.15 0.25 -0.04 3.65 3.75 1x2pA1 ALA 56 H -0.64 0.45 0.22 -0.55 8.40 7.88 1x2pA1 ALA 56 HA -1.19 0.13 0.89 -0.75 4.34 3.41 1x2pA1 ALA 56 HB3 -1.10 0.03 -0.11 -0.04 1.41 0.18 1x2pA1 ASN 57 H -0.44 -0.02 -0.01 -0.55 8.53 7.51 1x2pA1 ASN 57 HA -0.27 0.13 0.37 -0.75 4.76 4.23 1x2pA1 ASN 57 HB2 -0.30 0.11 -0.38 -0.04 2.88 2.27 1x2pA1 ASN 57 HB3 -0.31 -0.04 -0.14 -0.04 2.79 2.25 1x2pA1 ASN 57 HD21 -0.23 -0.02 -0.09 -0.04 7.03 6.65 1x2pA1 ASN 57 HD22 -0.15 -0.01 0.01 -0.04 7.74 7.55 1x2pA1 HIS 58 H -0.16 0.09 0.01 -0.55 8.41 7.80 1x2pA1 HIS 58 HA -0.06 0.14 0.44 -0.75 4.63 4.39 1x2pA1 HIS 58 HB2 -0.18 -0.02 0.07 -0.04 3.26 3.09 1x2pA1 HIS 58 HB3 0.19 0.02 -0.02 -0.04 3.20 3.35 1x2pA1 HIS 58 HD2 -0.38 -0.04 -0.03 -0.04 6.97 6.48 1x2pA1 HIS 58 HE1 0.07 0.06 -0.05 -0.04 7.75 7.78 1x2pA1 VAL 59 H -0.17 -0.06 -0.18 -0.55 8.24 7.28 1x2pA1 VAL 59 HA -0.00 0.23 0.95 -0.75 4.13 4.56 1x2pA1 VAL 59 HB 0.04 0.05 -0.13 -0.04 2.12 2.05 1x2pA1 VAL 59 HG13 -0.33 -0.03 -0.31 -0.04 0.97 0.26 1x2pA1 VAL 59 HG23 -0.30 -0.00 -0.05 -0.04 0.95 0.56 1x2pA1 GLY 60 H 0.13 0.55 0.27 -0.55 8.43 8.83 1x2pA1 GLY 60 HA2 0.32 0.06 0.33 -0.51 4.01 4.21 1x2pA1 GLY 60 HA3 0.04 0.03 0.44 -0.51 4.01 4.01 1x2pA1 LYS 61 H -0.06 0.07 0.13 -0.55 8.42 8.00 1x2pA1 LYS 61 HA -0.08 0.01 0.36 -0.75 4.32 3.86 1x2pA1 LYS 61 HB2 -0.05 -0.05 -0.37 -0.04 1.87 1.36 1x2pA1 LYS 61 HB3 -0.08 0.11 0.09 -0.04 1.79 1.87 1x2pA1 LYS 61 HG2 -0.02 0.06 0.04 -0.04 1.46 1.50 1x2pA1 LYS 61 HG3 -0.01 -0.03 0.14 -0.04 1.46 1.52 1x2pA1 LYS 61 HD2 -0.02 -0.05 -0.02 -0.04 1.69 1.56 1x2pA1 LYS 61 HD3 -0.01 0.02 -0.00 -0.04 1.68 1.65 1x2pA1 LYS 61 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 1x2pA1 LYS 61 HE3 0.01 -0.01 0.05 -0.04 2.99 3.00 1x2pA1 HIS 62 H -0.03 0.23 0.21 -0.55 8.41 8.28 1x2pA1 HIS 62 HA -0.23 0.22 0.78 -0.75 4.63 4.64 1x2pA1 HIS 62 HB2 -0.08 -0.05 -0.03 -0.04 3.26 3.06 1x2pA1 HIS 62 HB3 -0.10 0.08 0.09 -0.04 3.20 3.21 1x2pA1 HIS 62 HD2 -0.26 0.00 0.09 -0.04 6.97 6.76 1x2pA1 HIS 62 HE1 0.01 -0.04 -0.07 -0.04 7.75 7.60 1x2pA1 SER 63 H 0.02 0.15 0.16 -0.55 8.46 8.25 1x2pA1 SER 63 HA -0.01 0.19 0.82 -0.75 4.49 4.74 1x2pA1 SER 63 HB2 -0.02 0.02 -0.00 -0.04 3.95 3.90 1x2pA1 SER 63 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94 1x2pA1 GLY 64 H -0.00 0.25 0.09 -0.55 8.43 8.22 1x2pA1 GLY 64 HA2 -0.01 0.01 0.32 -0.51 4.01 3.82 1x2pA1 GLY 64 HA3 -0.01 0.11 0.40 -0.51 4.01 4.01 1x2pA1 PRO 65 HA -0.00 0.04 0.54 -0.51 4.44 4.50 1x2pA1 PRO 65 HB2 -0.00 0.04 -0.00 -0.04 2.28 2.27 1x2pA1 PRO 65 HB3 -0.00 0.01 0.10 -0.04 2.02 2.08 1x2pA1 PRO 65 HG2 -0.01 0.06 0.05 -0.04 2.03 2.09 1x2pA1 PRO 65 HG3 -0.01 0.03 0.07 -0.04 2.03 2.08 1x2pA1 PRO 65 HD2 -0.01 0.15 0.15 -0.04 3.68 3.93 1x2pA1 PRO 65 HD3 -0.01 0.11 0.19 -0.04 3.65 3.90 1x2pA1 SER 66 H -0.00 0.07 0.14 -0.55 8.46 8.13 1x2pA1 SER 66 HA -0.00 -0.06 0.43 -0.75 4.49 4.10 1x2pA1 SER 66 HB2 -0.00 -0.01 0.08 -0.04 3.95 3.98 1x2pA1 SER 66 HB3 -0.00 -0.03 -0.02 -0.04 3.93 3.84 1x2pA1 SER 67 H -0.00 0.04 0.09 -0.55 8.46 8.04 1x2pA1 SER 67 HA -0.00 0.33 0.89 -0.75 4.49 4.95 1x2pA1 SER 67 HB2 -0.00 0.00 0.09 -0.04 3.95 4.00 1x2pA1 SER 67 HB3 -0.00 0.07 -0.03 -0.04 3.93 3.93 1x2pA1 GLY 68 H 0.00 0.01 -0.08 -0.55 8.43 7.82 1x2pA1 GLY 68 HA2 0.00 0.07 0.11 -0.51 4.01 3.68 1x2pA1 GLY 68 HA3 0.00 0.30 0.69 -0.51 4.01 4.48