============================================================================= 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 -1.092 3.706 1.545 -99.200 -91.000 TYR 16 0.840 3.831 -10.459 1.803 -99.200 -91.000 PHE 26 1.000 4.519 -5.179 -0.802 -99.200 -91.000 TRP 42 1.040 -6.020 -10.162 4.682 -99.200 -91.000 TRP6 42 1.020 -4.109 -11.098 3.689 -99.200 -91.000 TRP 43 1.040 -5.858 -1.986 3.318 -99.200 -91.000 TRP6 43 1.020 -4.472 -0.137 3.732 -99.200 -91.000 TRP 44 1.040 -7.580 -5.268 -6.077 -99.200 -91.000 TRP6 44 1.020 -6.986 -7.494 -6.528 -99.200 -91.000 TYR 53 0.840 -7.902 -9.350 -2.433 -99.200 -91.000 HIS 58 0.900 5.162 -6.667 5.157 -99.200 -91.000 HIS 62 0.900 0.395 8.360 8.481 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA12 GLY 1 HA2 -0.01 -0.09 0.18 -0.51 4.01 3.57 1x2pA12 GLY 1 HA3 -0.01 -0.02 0.14 -0.51 4.01 3.60 1x2pA12 SER 2 H -0.02 0.12 -0.00 -0.55 8.46 8.01 1x2pA12 SER 2 HA -0.02 0.25 0.93 -0.75 4.49 4.90 1x2pA12 SER 2 HB2 -0.01 0.02 -0.03 -0.04 3.95 3.89 1x2pA12 SER 2 HB3 -0.01 0.03 -0.03 -0.04 3.93 3.88 1x2pA12 SER 3 H -0.03 0.29 -0.04 -0.55 8.46 8.14 1x2pA12 SER 3 HA -0.03 0.07 0.83 -0.75 4.49 4.61 1x2pA12 SER 3 HB2 -0.06 0.04 0.13 -0.04 3.95 4.02 1x2pA12 SER 3 HB3 -0.06 -0.01 0.01 -0.04 3.93 3.83 1x2pA12 GLY 4 H -0.03 0.07 0.08 -0.55 8.43 8.01 1x2pA12 GLY 4 HA2 -0.02 -0.10 0.42 -0.51 4.01 3.80 1x2pA12 GLY 4 HA3 -0.03 0.13 0.52 -0.51 4.01 4.12 1x2pA12 SER 5 H -0.01 0.01 0.12 -0.55 8.46 8.03 1x2pA12 SER 5 HA -0.01 0.11 0.49 -0.75 4.49 4.33 1x2pA12 SER 5 HB2 -0.01 -0.01 0.08 -0.04 3.95 3.97 1x2pA12 SER 5 HB3 -0.00 -0.04 0.07 -0.04 3.93 3.92 1x2pA12 SER 6 H 0.00 0.03 0.12 -0.55 8.46 8.06 1x2pA12 SER 6 HA 0.01 -0.07 0.38 -0.75 4.49 4.05 1x2pA12 SER 6 HB2 0.00 0.15 -0.24 -0.04 3.95 3.82 1x2pA12 SER 6 HB3 0.01 -0.00 0.15 -0.04 3.93 4.04 1x2pA12 GLY 7 H 0.01 -0.03 0.04 -0.55 8.43 7.90 1x2pA12 GLY 7 HA2 0.01 0.09 0.31 -0.51 4.01 3.92 1x2pA12 GLY 7 HA3 0.02 -0.02 0.25 -0.51 4.01 3.76 1x2pA12 GLU 8 H 0.07 0.17 0.16 -0.55 8.60 8.46 1x2pA12 GLU 8 HA 0.04 0.33 1.01 -0.75 4.29 4.92 1x2pA12 GLU 8 HB2 0.24 -0.05 0.14 -0.04 2.09 2.38 1x2pA12 GLU 8 HB3 0.29 -0.01 -0.05 -0.04 1.99 2.18 1x2pA12 GLU 8 HG2 0.03 0.32 -0.01 -0.04 2.34 2.64 1x2pA12 GLU 8 HG3 0.04 -0.05 -0.14 -0.04 2.34 2.14 1x2pA12 GLU 9 H -0.00 0.22 0.11 -0.55 8.60 8.37 1x2pA12 GLU 9 HA 0.07 0.24 0.73 -0.75 4.29 4.58 1x2pA12 GLU 9 HB2 -0.02 0.01 0.14 -0.04 2.09 2.18 1x2pA12 GLU 9 HB3 -0.03 -0.04 0.03 -0.04 1.99 1.91 1x2pA12 GLU 9 HG2 0.02 0.05 -0.10 -0.04 2.34 2.26 1x2pA12 GLU 9 HG3 -0.00 0.01 -0.04 -0.04 2.34 2.26 1x2pA12 PHE 10 H 0.22 1.06 0.42 -0.55 8.34 9.49 1x2pA12 PHE 10 HA 0.01 0.15 0.88 -0.75 4.62 4.91 1x2pA12 PHE 10 HB2 0.01 0.06 -0.09 -0.04 3.15 3.09 1x2pA12 PHE 10 HB3 -0.00 -0.08 -0.19 -0.04 3.06 2.75 1x2pA12 PHE 10 HD2 0.08 0.01 -0.33 -0.04 7.28 7.00 1x2pA12 PHE 10 HE2 0.14 0.03 -0.09 -0.04 7.38 7.42 1x2pA12 PHE 10 HZ 0.13 0.04 -0.05 -0.04 7.32 7.39 1x2pA12 VAL 11 H 0.09 0.13 -0.01 -0.55 8.24 7.90 1x2pA12 VAL 11 HA -0.00 0.45 0.94 -0.75 4.13 4.77 1x2pA12 VAL 11 HB 0.01 -0.02 0.03 -0.04 2.12 2.10 1x2pA12 VAL 11 HG13 0.03 -0.06 -0.19 -0.04 0.97 0.70 1x2pA12 VAL 11 HG23 -0.00 0.07 -0.12 -0.04 0.95 0.86 1x2pA12 ALA 12 H -0.03 0.29 0.03 -0.55 8.40 8.15 1x2pA12 ALA 12 HA -0.01 0.22 0.58 -0.75 4.34 4.37 1x2pA12 ALA 12 HB3 0.09 0.02 -0.18 -0.04 1.41 1.30 1x2pA12 ILE 13 H 0.10 0.87 0.46 -0.55 8.25 9.13 1x2pA12 ILE 13 HA 0.06 0.05 0.46 -0.75 4.18 3.99 1x2pA12 ILE 13 HB 0.03 -0.05 0.09 -0.04 1.89 1.91 1x2pA12 ILE 13 HG12 0.02 0.06 -0.31 -0.04 1.49 1.21 1x2pA12 ILE 13 HG13 0.11 -0.05 0.03 -0.04 1.21 1.25 1x2pA12 ILE 13 HG23 0.04 0.01 -0.03 -0.04 0.93 0.91 1x2pA12 ILE 13 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.70 1x2pA12 ALA 14 H 0.23 0.20 -0.31 -0.55 8.40 7.97 1x2pA12 ALA 14 HA 0.12 0.03 0.47 -0.75 4.34 4.20 1x2pA12 ALA 14 HB3 0.18 0.06 -0.03 -0.04 1.41 1.58 1x2pA12 ASP 15 H 0.08 0.12 0.17 -0.55 8.40 8.23 1x2pA12 ASP 15 HA 0.07 0.03 0.45 -0.75 4.63 4.42 1x2pA12 ASP 15 HB2 -0.02 0.13 0.23 -0.04 2.71 3.01 1x2pA12 ASP 15 HB3 0.03 -0.11 0.26 -0.04 2.70 2.84 1x2pA12 TYR 16 H -0.27 0.43 0.38 -0.55 8.29 8.28 1x2pA12 TYR 16 HA -0.33 0.19 0.87 -0.75 4.56 4.54 1x2pA12 TYR 16 HB2 -1.30 0.10 -0.07 -0.04 3.06 1.74 1x2pA12 TYR 16 HB3 -1.22 -0.07 0.11 -0.04 2.98 1.76 1x2pA12 TYR 16 HD2 -0.46 0.11 0.06 -0.04 7.15 6.81 1x2pA12 TYR 16 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1x2pA12 ALA 17 H -0.98 0.22 0.08 -0.55 8.40 7.17 1x2pA12 ALA 17 HA -0.52 0.13 0.92 -0.75 4.34 4.12 1x2pA12 ALA 17 HB3 -0.25 0.02 -0.03 -0.04 1.41 1.11 1x2pA12 ALA 18 H -0.50 0.13 -0.06 -0.55 8.40 7.42 1x2pA12 ALA 18 HA -0.23 -0.06 0.34 -0.75 4.34 3.63 1x2pA12 ALA 18 HB3 -0.04 0.04 -0.17 -0.04 1.41 1.20 1x2pA12 THR 19 H 0.07 0.04 0.25 -0.55 8.28 8.09 1x2pA12 THR 19 HA -0.04 0.18 0.62 -0.75 4.39 4.40 1x2pA12 THR 19 HB 0.13 -0.06 0.18 -0.04 4.32 4.52 1x2pA12 THR 19 HG23 0.05 -0.01 -0.08 -0.04 1.22 1.14 1x2pA12 ASP 20 H 0.07 -0.06 -0.02 -0.55 8.40 7.84 1x2pA12 ASP 20 HA 0.02 0.35 0.95 -0.75 4.63 5.19 1x2pA12 ASP 20 HB2 0.06 -0.20 0.03 -0.04 2.71 2.56 1x2pA12 ASP 20 HB3 0.02 0.02 0.16 -0.04 2.70 2.85 1x2pA12 GLU 21 H 0.03 0.19 0.12 -0.55 8.60 8.39 1x2pA12 GLU 21 HA 0.03 0.28 0.79 -0.75 4.29 4.64 1x2pA12 GLU 21 HB2 0.03 0.05 0.19 -0.04 2.09 2.33 1x2pA12 GLU 21 HB3 0.02 0.03 0.05 -0.04 1.99 2.06 1x2pA12 GLU 21 HG2 0.02 -0.04 0.07 -0.04 2.34 2.35 1x2pA12 GLU 21 HG3 0.04 0.02 -0.14 -0.04 2.34 2.21 1x2pA12 THR 22 H 0.08 -0.09 -0.35 -0.55 8.28 7.38 1x2pA12 THR 22 HA 0.18 0.30 0.92 -0.75 4.39 5.03 1x2pA12 THR 22 HB 0.21 0.02 0.13 -0.04 4.32 4.64 1x2pA12 THR 22 HG23 0.06 -0.01 -0.18 -0.04 1.22 1.04 1x2pA12 GLN 23 H 0.13 0.05 -0.14 -0.55 8.47 7.96 1x2pA12 GLN 23 HA 0.28 0.35 0.95 -0.75 4.36 5.18 1x2pA12 GLN 23 HB2 0.21 -0.13 0.06 -0.04 2.15 2.25 1x2pA12 GLN 23 HB3 0.40 0.11 0.06 -0.04 2.02 2.55 1x2pA12 GLN 23 HG2 0.50 0.11 -0.12 -0.04 2.40 2.85 1x2pA12 GLN 23 HG3 0.24 -0.11 -0.17 -0.04 2.39 2.31 1x2pA12 GLN 23 HE21 0.21 -0.17 0.06 -0.04 6.97 7.03 1x2pA12 GLN 23 HE22 0.35 0.08 0.06 -0.04 7.69 8.14 1x2pA12 LEU 24 H 0.24 0.39 0.23 -0.55 8.37 8.68 1x2pA12 LEU 24 HA 0.06 0.18 0.85 -0.75 4.35 4.70 1x2pA12 LEU 24 HB2 0.19 0.04 -0.07 -0.04 1.64 1.76 1x2pA12 LEU 24 HB3 0.17 0.02 -0.14 -0.04 1.64 1.65 1x2pA12 LEU 24 HG -0.06 0.01 -0.37 -0.04 1.64 1.18 1x2pA12 LEU 24 HD13 -0.12 -0.00 -0.33 -0.04 0.93 0.43 1x2pA12 LEU 24 HD23 -0.00 0.03 -0.24 -0.04 0.89 0.63 1x2pA12 SER 25 H 0.01 0.22 0.14 -0.55 8.46 8.28 1x2pA12 SER 25 HA -0.42 0.15 0.95 -0.75 4.49 4.42 1x2pA12 SER 25 HB2 -0.21 0.17 0.09 -0.04 3.95 3.96 1x2pA12 SER 25 HB3 -0.25 -0.26 0.06 -0.04 3.93 3.44 1x2pA12 PHE 26 H -0.82 0.23 0.23 -0.55 8.34 7.43 1x2pA12 PHE 26 HA -0.00 0.19 0.75 -0.75 4.62 4.81 1x2pA12 PHE 26 HB2 0.01 0.01 0.00 -0.04 3.15 3.14 1x2pA12 PHE 26 HB3 0.01 0.07 -0.14 -0.04 3.06 2.96 1x2pA12 PHE 26 HD2 0.01 -0.02 -0.44 -0.04 7.28 6.80 1x2pA12 PHE 26 HE2 -0.03 0.06 -0.11 -0.04 7.38 7.26 1x2pA12 PHE 26 HZ -0.14 -0.03 -0.06 -0.04 7.32 7.05 1x2pA12 LEU 27 H 0.19 0.20 0.18 -0.55 8.37 8.38 1x2pA12 LEU 27 HA 0.08 0.12 1.03 -0.75 4.35 4.83 1x2pA12 LEU 27 HB2 0.03 0.06 0.05 -0.04 1.64 1.74 1x2pA12 LEU 27 HB3 0.06 -0.02 0.05 -0.04 1.64 1.68 1x2pA12 LEU 27 HG 0.06 0.01 -0.39 -0.04 1.64 1.28 1x2pA12 LEU 27 HD13 0.04 -0.02 0.04 -0.04 0.93 0.95 1x2pA12 LEU 27 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1x2pA12 ARG 28 H 0.09 0.06 0.08 -0.55 8.46 8.14 1x2pA12 ARG 28 HA 0.12 0.14 0.20 -0.75 4.34 4.05 1x2pA12 ARG 28 HB2 0.08 -0.17 0.02 -0.04 1.90 1.79 1x2pA12 ARG 28 HB3 0.05 -0.04 0.14 -0.04 1.80 1.91 1x2pA12 ARG 28 HG2 0.04 -0.02 -0.31 -0.04 1.67 1.34 1x2pA12 ARG 28 HG3 0.06 0.25 -0.12 -0.04 1.67 1.82 1x2pA12 ARG 28 HD2 0.04 0.18 -0.02 -0.04 3.22 3.39 1x2pA12 ARG 28 HD3 0.04 -0.10 0.01 -0.04 3.22 3.13 1x2pA12 GLY 29 H 0.06 0.14 0.27 -0.55 8.43 8.34 1x2pA12 GLY 29 HA2 0.03 0.00 0.36 -0.51 4.01 3.89 1x2pA12 GLY 29 HA3 0.03 0.17 0.85 -0.51 4.01 4.56 1x2pA12 GLU 30 H 0.06 0.77 0.00 -0.55 8.60 8.89 1x2pA12 GLU 30 HA 0.03 -0.00 0.37 -0.75 4.29 3.93 1x2pA12 GLU 30 HB2 0.12 0.07 0.23 -0.04 2.09 2.47 1x2pA12 GLU 30 HB3 0.05 0.03 -0.09 -0.04 1.99 1.95 1x2pA12 GLU 30 HG2 0.05 0.06 0.10 -0.04 2.34 2.50 1x2pA12 GLU 30 HG3 0.09 -0.20 0.15 -0.04 2.34 2.34 1x2pA12 LYS 31 H 0.01 0.06 0.19 -0.55 8.42 8.13 1x2pA12 LYS 31 HA -0.00 0.25 0.68 -0.75 4.32 4.49 1x2pA12 LYS 31 HB2 0.00 -0.08 0.21 -0.04 1.87 1.96 1x2pA12 LYS 31 HB3 0.00 0.02 0.04 -0.04 1.79 1.80 1x2pA12 LYS 31 HG2 -0.00 -0.03 0.00 -0.04 1.46 1.39 1x2pA12 LYS 31 HG3 -0.00 0.07 -0.03 -0.04 1.46 1.45 1x2pA12 LYS 31 HD2 0.01 -0.12 0.09 -0.04 1.69 1.62 1x2pA12 LYS 31 HD3 0.00 -0.05 0.02 -0.04 1.68 1.62 1x2pA12 LYS 31 HE2 -0.00 -0.06 -0.02 -0.04 2.99 2.87 1x2pA12 LYS 31 HE3 -0.00 0.10 -0.03 -0.04 2.99 3.02 1x2pA12 ILE 32 H -0.02 1.03 0.46 -0.55 8.25 9.17 1x2pA12 ILE 32 HA -0.06 0.11 0.75 -0.75 4.18 4.23 1x2pA12 ILE 32 HB -0.12 -0.06 -0.15 -0.04 1.89 1.53 1x2pA12 ILE 32 HG12 -0.21 0.35 -0.15 -0.04 1.49 1.44 1x2pA12 ILE 32 HG13 -0.78 -0.09 -0.23 -0.04 1.21 0.08 1x2pA12 ILE 32 HG23 -0.19 0.00 -0.16 -0.04 0.93 0.54 1x2pA12 ILE 32 HD13 -0.20 -0.02 -0.28 -0.04 0.88 0.33 1x2pA12 LEU 33 H -0.04 0.15 0.18 -0.55 8.37 8.11 1x2pA12 LEU 33 HA 0.07 0.44 1.04 -0.75 4.35 5.15 1x2pA12 LEU 33 HB2 -0.01 0.05 0.04 -0.04 1.64 1.69 1x2pA12 LEU 33 HB3 -0.02 -0.09 0.05 -0.04 1.64 1.54 1x2pA12 LEU 33 HG 0.01 -0.01 -0.11 -0.04 1.64 1.48 1x2pA12 LEU 33 HD13 0.04 0.08 -0.14 -0.04 0.93 0.87 1x2pA12 LEU 33 HD23 0.02 0.01 -0.25 -0.04 0.89 0.63 1x2pA12 ILE 34 H 0.10 0.61 0.24 -0.55 8.25 8.65 1x2pA12 ILE 34 HA -0.01 0.13 0.83 -0.75 4.18 4.38 1x2pA12 ILE 34 HB -0.07 0.01 0.13 -0.04 1.89 1.92 1x2pA12 ILE 34 HG12 -0.02 0.10 -0.16 -0.04 1.49 1.37 1x2pA12 ILE 34 HG13 -0.61 -0.00 -0.16 -0.04 1.21 0.40 1x2pA12 ILE 34 HG23 -0.23 0.02 -0.21 -0.04 0.93 0.47 1x2pA12 ILE 34 HD13 0.01 -0.02 -0.48 -0.04 0.88 0.35 1x2pA12 LEU 35 H -0.01 0.49 0.34 -0.55 8.37 8.64 1x2pA12 LEU 35 HA 0.04 0.02 0.53 -0.75 4.35 4.18 1x2pA12 LEU 35 HB2 0.28 0.09 0.16 -0.04 1.64 2.12 1x2pA12 LEU 35 HB3 0.19 -0.04 0.01 -0.04 1.64 1.76 1x2pA12 LEU 35 HG 0.12 -0.00 -0.08 -0.04 1.64 1.64 1x2pA12 LEU 35 HD13 0.03 -0.02 -0.11 -0.04 0.93 0.79 1x2pA12 LEU 35 HD23 -0.14 0.01 -0.21 -0.04 0.89 0.51 1x2pA12 ARG 36 H 0.20 0.27 0.24 -0.55 8.46 8.62 1x2pA12 ARG 36 HA -0.04 0.31 0.98 -0.75 4.34 4.84 1x2pA12 ARG 36 HB2 0.10 -0.00 0.04 -0.04 1.90 1.99 1x2pA12 ARG 36 HB3 0.01 -0.16 0.14 -0.04 1.80 1.76 1x2pA12 ARG 36 HG2 0.01 0.15 -0.10 -0.04 1.67 1.69 1x2pA12 ARG 36 HG3 0.08 -0.03 -0.18 -0.04 1.67 1.50 1x2pA12 ARG 36 HD2 -0.04 0.02 -0.03 -0.04 3.22 3.13 1x2pA12 ARG 36 HD3 -0.04 -0.04 0.01 -0.04 3.22 3.11 1x2pA12 GLN 37 H -0.09 0.14 0.14 -0.55 8.47 8.13 1x2pA12 GLN 37 HA -0.47 0.17 0.80 -0.75 4.36 4.10 1x2pA12 GLN 37 HB2 -0.15 0.02 -0.00 -0.04 2.15 1.97 1x2pA12 GLN 37 HB3 -0.20 0.04 -0.17 -0.04 2.02 1.65 1x2pA12 GLN 37 HG2 -1.34 0.02 -0.10 -0.04 2.40 0.94 1x2pA12 GLN 37 HG3 -0.49 -0.01 -0.18 -0.04 2.39 1.66 1x2pA12 GLN 37 HE21 -0.18 -0.04 -0.02 -0.04 6.97 6.69 1x2pA12 GLN 37 HE22 -0.12 0.03 -0.02 -0.04 7.69 7.53 1x2pA12 THR 38 H 0.04 0.00 0.02 -0.55 8.28 7.80 1x2pA12 THR 38 HA 0.10 0.01 0.38 -0.75 4.39 4.13 1x2pA12 THR 38 HB 0.40 0.42 0.20 -0.04 4.32 5.29 1x2pA12 THR 38 HG23 0.28 -0.02 -0.06 -0.04 1.22 1.39 1x2pA12 THR 39 H 0.30 0.83 0.35 -0.55 8.28 9.22 1x2pA12 THR 39 HA 0.13 0.20 0.88 -0.75 4.39 4.85 1x2pA12 THR 39 HB 0.17 0.01 0.10 -0.04 4.32 4.56 1x2pA12 THR 39 HG23 0.14 0.07 -0.19 -0.04 1.22 1.20 1x2pA12 ALA 40 H 0.34 -0.16 0.26 -0.55 8.40 8.29 1x2pA12 ALA 40 HA 0.53 0.11 0.37 -0.75 4.34 4.59 1x2pA12 ALA 40 HB3 0.17 0.06 0.04 -0.04 1.41 1.64 1x2pA12 ASP 41 H 0.19 0.06 0.23 -0.55 8.40 8.33 1x2pA12 ASP 41 HA -0.21 0.28 0.80 -0.75 4.63 4.75 1x2pA12 ASP 41 HB2 0.15 -0.02 0.10 -0.04 2.71 2.90 1x2pA12 ASP 41 HB3 -0.25 0.01 0.14 -0.04 2.70 2.56 1x2pA12 TRP 42 H 0.36 -0.12 0.09 -0.55 7.97 7.76 1x2pA12 TRP 42 HA 0.04 0.17 1.00 -0.75 4.62 5.08 1x2pA12 TRP 42 HB2 0.13 -0.08 0.11 -0.04 3.23 3.35 1x2pA12 TRP 42 HB3 0.19 0.08 -0.01 -0.04 3.23 3.44 1x2pA12 TRP 42 HD1 0.02 -0.08 -0.11 -0.04 7.22 7.00 1x2pA12 TRP 42 HE1 -0.01 0.01 -0.05 -0.04 10.20 10.11 1x2pA12 TRP 42 HE3 0.12 0.06 -0.16 -0.04 7.59 7.57 1x2pA12 TRP 42 HZ2 -0.01 0.01 -0.02 -0.04 7.44 7.39 1x2pA12 TRP 42 HZ3 0.07 -0.04 -0.12 -0.04 7.13 7.00 1x2pA12 TRP 42 HH2 0.04 -0.03 -0.03 -0.04 7.19 7.13 1x2pA12 TRP 43 H 0.35 0.97 0.33 -0.55 7.97 9.07 1x2pA12 TRP 43 HA 0.21 0.26 0.87 -0.75 4.62 5.20 1x2pA12 TRP 43 HB2 -0.01 -0.00 -0.15 -0.04 3.23 3.02 1x2pA12 TRP 43 HB3 -0.00 0.08 0.03 -0.04 3.23 3.30 1x2pA12 TRP 43 HD1 0.09 0.17 -0.74 -0.04 7.22 6.70 1x2pA12 TRP 43 HE1 -0.00 0.05 -0.01 -0.04 10.20 10.20 1x2pA12 TRP 43 HE3 -0.40 -0.03 -0.16 -0.04 7.59 6.97 1x2pA12 TRP 43 HZ2 -0.03 0.03 -0.01 -0.04 7.44 7.39 1x2pA12 TRP 43 HZ3 -1.10 -0.03 -0.13 -0.04 7.13 5.83 1x2pA12 TRP 43 HH2 -0.04 0.01 -0.06 -0.04 7.19 7.05 1x2pA12 TRP 44 H 0.34 0.63 0.16 -0.55 7.97 8.56 1x2pA12 TRP 44 HA -0.12 0.11 1.08 -0.75 4.62 4.95 1x2pA12 TRP 44 HB2 -0.40 -0.00 -0.09 -0.04 3.23 2.70 1x2pA12 TRP 44 HB3 -0.10 -0.15 0.13 -0.04 3.23 3.07 1x2pA12 TRP 44 HD1 -0.09 -0.16 -0.05 -0.04 7.22 6.89 1x2pA12 TRP 44 HE1 -0.07 -0.02 -0.08 -0.04 10.20 9.99 1x2pA12 TRP 44 HE3 -1.93 -0.08 -0.18 -0.04 7.59 5.37 1x2pA12 TRP 44 HZ2 -0.05 -0.02 -0.12 -0.04 7.44 7.21 1x2pA12 TRP 44 HZ3 0.01 -0.04 -0.11 -0.04 7.13 6.95 1x2pA12 TRP 44 HH2 0.00 0.14 -0.18 -0.04 7.19 7.11 1x2pA12 GLY 45 H -0.44 0.32 0.26 -0.55 8.43 8.03 1x2pA12 GLY 45 HA2 -0.20 0.22 1.09 -0.51 4.01 4.61 1x2pA12 GLY 45 HA3 -0.18 -0.04 0.31 -0.51 4.01 3.59 1x2pA12 GLU 46 H -0.17 0.30 0.23 -0.55 8.60 8.42 1x2pA12 GLU 46 HA -0.31 0.04 0.97 -0.75 4.29 4.23 1x2pA12 GLU 46 HB2 -0.16 -0.01 -0.08 -0.04 2.09 1.80 1x2pA12 GLU 46 HB3 -0.09 -0.05 0.11 -0.04 1.99 1.92 1x2pA12 GLU 46 HG2 -0.05 0.18 -0.13 -0.04 2.34 2.30 1x2pA12 GLU 46 HG3 -0.06 0.16 0.19 -0.04 2.34 2.58 1x2pA12 ARG 47 H -0.11 0.12 -0.15 -0.55 8.46 7.76 1x2pA12 ARG 47 HA -0.02 0.19 0.71 -0.75 4.34 4.47 1x2pA12 ARG 47 HB2 -0.03 -0.04 -0.08 -0.04 1.90 1.71 1x2pA12 ARG 47 HB3 0.00 -0.01 0.10 -0.04 1.80 1.85 1x2pA12 ARG 47 HG2 0.03 -0.01 -0.17 -0.04 1.67 1.47 1x2pA12 ARG 47 HG3 0.04 -0.05 -0.08 -0.04 1.67 1.54 1x2pA12 ARG 47 HD2 0.04 -0.08 0.09 -0.04 3.22 3.23 1x2pA12 ARG 47 HD3 0.09 0.01 -0.02 -0.04 3.22 3.26 1x2pA12 ALA 48 H 0.01 0.14 0.13 -0.55 8.40 8.13 1x2pA12 ALA 48 HA -0.00 0.08 0.48 -0.75 4.34 4.15 1x2pA12 ALA 48 HB3 0.01 0.02 0.15 -0.04 1.41 1.55 1x2pA12 GLY 49 H 0.00 0.22 0.29 -0.55 8.43 8.40 1x2pA12 GLY 49 HA2 0.01 0.01 0.34 -0.51 4.01 3.86 1x2pA12 GLY 49 HA3 0.01 0.03 0.38 -0.51 4.01 3.92 1x2pA12 CYS 50 H -0.01 0.16 -1.23 -0.55 8.50 6.87 1x2pA12 CYS 50 HA 0.01 0.25 0.86 -0.75 4.58 4.94 1x2pA12 CYS 50 HB2 -0.01 -0.08 -0.22 -0.04 2.97 2.63 1x2pA12 CYS 50 HB3 -0.02 -0.06 -0.13 -0.04 2.97 2.73 1x2pA12 CYS 51 H -0.00 0.27 0.03 -0.55 8.50 8.26 1x2pA12 CYS 51 HA -0.28 0.08 0.87 -0.75 4.58 4.48 1x2pA12 CYS 51 HB2 0.27 0.04 0.04 -0.04 2.97 3.28 1x2pA12 CYS 51 HB3 0.06 0.07 -0.10 -0.04 2.97 2.95 1x2pA12 GLY 52 H -0.71 0.31 0.12 -0.55 8.43 7.60 1x2pA12 GLY 52 HA2 -0.04 0.15 0.70 -0.51 4.01 4.31 1x2pA12 GLY 52 HA3 -0.09 0.02 0.13 -0.51 4.01 3.56 1x2pA12 TYR 53 H 0.40 0.82 0.40 -0.55 8.29 9.36 1x2pA12 TYR 53 HA 0.29 0.08 0.94 -0.75 4.56 5.12 1x2pA12 TYR 53 HB2 0.30 0.10 0.15 -0.04 3.06 3.57 1x2pA12 TYR 53 HB3 0.45 -0.02 0.02 -0.04 2.98 3.39 1x2pA12 TYR 53 HD2 0.51 0.09 -0.07 -0.04 7.15 7.63 1x2pA12 TYR 53 HE2 0.06 -0.00 -0.11 -0.04 6.85 6.76 1x2pA12 ILE 54 H 0.48 1.15 0.45 -0.55 8.25 9.78 1x2pA12 ILE 54 HA 0.26 0.09 0.78 -0.75 4.18 4.56 1x2pA12 ILE 54 HB 0.09 0.09 -0.05 -0.04 1.89 1.98 1x2pA12 ILE 54 HG12 0.04 -0.18 -0.26 -0.04 1.49 1.05 1x2pA12 ILE 54 HG13 0.22 -0.02 -0.33 -0.04 1.21 1.04 1x2pA12 ILE 54 HG23 0.24 -0.00 -0.13 -0.04 0.93 1.00 1x2pA12 ILE 54 HD13 -0.00 0.02 -0.25 -0.04 0.88 0.61 1x2pA12 PRO 55 HA -0.70 0.22 0.70 -0.51 4.44 4.16 1x2pA12 PRO 55 HB2 -0.51 -0.03 0.00 -0.04 2.28 1.70 1x2pA12 PRO 55 HB3 -0.86 0.08 0.13 -0.04 2.02 1.33 1x2pA12 PRO 55 HG2 -0.27 -0.03 0.08 -0.04 2.03 1.77 1x2pA12 PRO 55 HG3 -0.68 0.06 0.08 -0.04 2.03 1.46 1x2pA12 PRO 55 HD2 0.05 0.10 0.20 -0.04 3.68 3.99 1x2pA12 PRO 55 HD3 -0.04 0.14 0.22 -0.04 3.65 3.93 1x2pA12 ALA 56 H -0.74 0.55 0.15 -0.55 8.40 7.81 1x2pA12 ALA 56 HA -1.55 0.12 0.78 -0.75 4.34 2.94 1x2pA12 ALA 56 HB3 -1.35 -0.05 0.06 -0.04 1.41 0.04 1x2pA12 ASN 57 H -0.50 0.07 -0.07 -0.55 8.53 7.47 1x2pA12 ASN 57 HA -0.28 0.15 0.38 -0.75 4.76 4.25 1x2pA12 ASN 57 HB2 -0.31 0.27 0.20 -0.04 2.88 3.01 1x2pA12 ASN 57 HB3 -0.37 -0.15 -0.19 -0.04 2.79 2.03 1x2pA12 ASN 57 HD21 -0.16 -0.02 -0.04 -0.04 7.03 6.77 1x2pA12 ASN 57 HD22 -0.18 0.05 0.05 -0.04 7.74 7.62 1x2pA12 HIS 58 H -0.21 0.12 -0.02 -0.55 8.41 7.75 1x2pA12 HIS 58 HA -0.06 0.11 0.35 -0.75 4.63 4.28 1x2pA12 HIS 58 HB2 -0.15 -0.03 0.09 -0.04 3.26 3.13 1x2pA12 HIS 58 HB3 0.24 0.01 -0.02 -0.04 3.20 3.39 1x2pA12 HIS 58 HD2 -0.52 -0.04 0.00 -0.04 6.97 6.37 1x2pA12 HIS 58 HE1 0.04 0.06 -0.12 -0.04 7.75 7.68 1x2pA12 VAL 59 H -0.16 -0.08 -0.50 -0.55 8.24 6.95 1x2pA12 VAL 59 HA 0.03 0.25 0.94 -0.75 4.13 4.60 1x2pA12 VAL 59 HB 0.10 -0.01 -0.20 -0.04 2.12 1.97 1x2pA12 VAL 59 HG13 -0.32 -0.02 -0.38 -0.04 0.97 0.22 1x2pA12 VAL 59 HG23 -0.30 0.01 -0.07 -0.04 0.95 0.56 1x2pA12 GLY 60 H 0.20 0.54 0.13 -0.55 8.43 8.76 1x2pA12 GLY 60 HA2 0.43 0.03 0.46 -0.51 4.01 4.43 1x2pA12 GLY 60 HA3 0.15 0.09 0.30 -0.51 4.01 4.03 1x2pA12 LYS 61 H -0.03 0.23 0.04 -0.55 8.42 8.10 1x2pA12 LYS 61 HA -0.05 0.19 1.01 -0.75 4.32 4.72 1x2pA12 LYS 61 HB2 -0.78 -0.11 0.17 -0.04 1.87 1.12 1x2pA12 LYS 61 HB3 -0.45 0.06 0.16 -0.04 1.79 1.52 1x2pA12 LYS 61 HG2 -0.08 -0.04 0.04 -0.04 1.46 1.35 1x2pA12 LYS 61 HG3 -0.16 0.16 0.05 -0.04 1.46 1.47 1x2pA12 LYS 61 HD2 -0.11 0.05 -0.03 -0.04 1.69 1.56 1x2pA12 LYS 61 HD3 -0.13 -0.04 -0.13 -0.04 1.68 1.34 1x2pA12 LYS 61 HE2 -0.03 0.01 0.02 -0.04 2.99 2.95 1x2pA12 LYS 61 HE3 -0.04 0.01 -0.04 -0.04 2.99 2.88 1x2pA12 HIS 62 H 0.08 0.27 -0.00 -0.55 8.41 8.22 1x2pA12 HIS 62 HA -0.05 0.18 0.97 -0.75 4.63 4.98 1x2pA12 HIS 62 HB2 -0.00 -0.01 -0.03 -0.04 3.26 3.18 1x2pA12 HIS 62 HB3 -0.01 0.04 -0.12 -0.04 3.20 3.07 1x2pA12 HIS 62 HD2 0.06 -0.09 -0.29 -0.04 6.97 6.60 1x2pA12 HIS 62 HE1 0.03 -0.00 -0.03 -0.04 7.75 7.70 1x2pA12 SER 63 H -0.12 0.18 0.05 -0.55 8.46 8.02 1x2pA12 SER 63 HA -0.03 0.03 0.38 -0.75 4.49 4.11 1x2pA12 SER 63 HB2 -0.08 0.01 0.15 -0.04 3.95 3.98 1x2pA12 SER 63 HB3 -0.04 0.01 0.17 -0.04 3.93 4.03 1x2pA12 GLY 64 H 0.01 0.31 0.39 -0.55 8.43 8.59 1x2pA12 GLY 64 HA2 0.01 0.09 0.54 -0.51 4.01 4.14 1x2pA12 GLY 64 HA3 0.03 0.05 0.21 -0.51 4.01 3.79 1x2pA12 PRO 65 HA 0.00 0.03 0.54 -0.51 4.44 4.50 1x2pA12 PRO 65 HB2 0.00 0.04 0.02 -0.04 2.28 2.30 1x2pA12 PRO 65 HB3 0.00 0.02 0.05 -0.04 2.02 2.05 1x2pA12 PRO 65 HG2 0.00 0.04 0.12 -0.04 2.03 2.15 1x2pA12 PRO 65 HG3 0.00 0.04 0.07 -0.04 2.03 2.10 1x2pA12 PRO 65 HD2 0.01 0.12 0.18 -0.04 3.68 3.95 1x2pA12 PRO 65 HD3 0.01 0.13 0.18 -0.04 3.65 3.93 1x2pA12 SER 66 H 0.00 0.12 0.07 -0.55 8.46 8.11 1x2pA12 SER 66 HA 0.00 0.15 0.65 -0.75 4.49 4.54 1x2pA12 SER 66 HB2 0.01 -0.08 0.09 -0.04 3.95 3.92 1x2pA12 SER 66 HB3 0.00 -0.00 0.01 -0.04 3.93 3.90 1x2pA12 SER 67 H 0.01 0.19 0.14 -0.55 8.46 8.25 1x2pA12 SER 67 HA 0.01 0.11 0.55 -0.75 4.49 4.40 1x2pA12 SER 67 HB2 0.01 0.04 0.09 -0.04 3.95 4.05 1x2pA12 SER 67 HB3 0.01 0.02 0.14 -0.04 3.93 4.05 1x2pA12 GLY 68 H 0.00 0.35 0.20 -0.55 8.43 8.44 1x2pA12 GLY 68 HA2 0.00 0.12 0.31 -0.51 4.01 3.93 1x2pA12 GLY 68 HA3 0.00 0.05 0.10 -0.51 4.01 3.66