============================================================================= 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 -1.074 3.731 1.565 -99.200 -91.000 TYR 16 0.840 3.926 -10.229 1.284 -99.200 -91.000 PHE 26 1.000 4.657 -5.370 -1.017 -99.200 -91.000 TRP 42 1.040 -6.003 -10.188 4.465 -99.200 -91.000 TRP6 42 1.020 -4.064 -11.096 3.501 -99.200 -91.000 TRP 43 1.040 -5.671 -1.986 3.277 -99.200 -91.000 TRP6 43 1.020 -4.238 -0.181 3.729 -99.200 -91.000 TRP 44 1.040 -7.897 -5.398 -6.054 -99.200 -91.000 TRP6 44 1.020 -7.572 -7.705 -6.347 -99.200 -91.000 TYR 53 0.840 -7.637 -9.873 -2.425 -99.200 -91.000 HIS 58 0.900 3.959 -7.533 4.685 -99.200 -91.000 HIS 62 0.900 9.792 4.834 11.027 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x2pA16 GLY 1 HA2 -0.00 -0.02 0.17 -0.51 4.01 3.65 1x2pA16 GLY 1 HA3 -0.00 -0.08 0.18 -0.51 4.01 3.60 1x2pA16 SER 2 H 0.00 0.10 -0.09 -0.55 8.46 7.92 1x2pA16 SER 2 HA -0.00 0.03 0.36 -0.75 4.49 4.13 1x2pA16 SER 2 HB2 -0.00 -0.04 -0.33 -0.04 3.95 3.54 1x2pA16 SER 2 HB3 -0.00 -0.04 0.11 -0.04 3.93 3.95 1x2pA16 SER 3 H 0.00 0.24 -0.01 -0.55 8.46 8.15 1x2pA16 SER 3 HA 0.00 0.10 0.59 -0.75 4.49 4.43 1x2pA16 SER 3 HB2 0.00 -0.01 0.06 -0.04 3.95 3.96 1x2pA16 SER 3 HB3 0.00 0.03 0.01 -0.04 3.93 3.93 1x2pA16 GLY 4 H 0.00 0.16 -0.15 -0.55 8.43 7.90 1x2pA16 GLY 4 HA2 0.00 0.13 0.51 -0.51 4.01 4.15 1x2pA16 GLY 4 HA3 0.00 0.02 0.35 -0.51 4.01 3.87 1x2pA16 SER 5 H 0.00 0.17 0.09 -0.55 8.46 8.18 1x2pA16 SER 5 HA 0.01 0.15 0.74 -0.75 4.49 4.64 1x2pA16 SER 5 HB2 0.01 0.06 -0.02 -0.04 3.95 3.95 1x2pA16 SER 5 HB3 0.00 -0.01 0.06 -0.04 3.93 3.94 1x2pA16 SER 6 H 0.01 0.22 0.09 -0.55 8.46 8.24 1x2pA16 SER 6 HA 0.01 0.14 0.75 -0.75 4.49 4.64 1x2pA16 SER 6 HB2 0.01 0.01 0.04 -0.04 3.95 3.97 1x2pA16 SER 6 HB3 0.02 -0.00 0.21 -0.04 3.93 4.12 1x2pA16 GLY 7 H 0.02 0.35 0.06 -0.55 8.43 8.31 1x2pA16 GLY 7 HA2 0.03 0.13 0.28 -0.51 4.01 3.93 1x2pA16 GLY 7 HA3 0.03 0.14 0.69 -0.51 4.01 4.36 1x2pA16 GLU 8 H 0.07 0.27 0.15 -0.55 8.60 8.54 1x2pA16 GLU 8 HA 0.07 0.20 1.00 -0.75 4.29 4.81 1x2pA16 GLU 8 HB2 0.24 0.03 0.13 -0.04 2.09 2.45 1x2pA16 GLU 8 HB3 0.35 0.03 -0.08 -0.04 1.99 2.25 1x2pA16 GLU 8 HG2 0.05 0.07 -0.19 -0.04 2.34 2.24 1x2pA16 GLU 8 HG3 0.06 0.05 -0.08 -0.04 2.34 2.33 1x2pA16 GLU 9 H 0.03 0.18 0.07 -0.55 8.60 8.34 1x2pA16 GLU 9 HA 0.11 0.20 0.66 -0.75 4.29 4.51 1x2pA16 GLU 9 HB2 0.01 -0.03 0.08 -0.04 2.09 2.11 1x2pA16 GLU 9 HB3 -0.00 0.01 0.02 -0.04 1.99 1.97 1x2pA16 GLU 9 HG2 0.02 -0.00 -0.11 -0.04 2.34 2.21 1x2pA16 GLU 9 HG3 0.04 0.03 -0.21 -0.04 2.34 2.16 1x2pA16 PHE 10 H 0.27 1.00 0.35 -0.55 8.34 9.41 1x2pA16 PHE 10 HA 0.01 0.16 0.85 -0.75 4.62 4.89 1x2pA16 PHE 10 HB2 0.04 0.14 0.01 -0.04 3.15 3.30 1x2pA16 PHE 10 HB3 0.01 -0.05 -0.10 -0.04 3.06 2.88 1x2pA16 PHE 10 HD2 0.08 0.01 -0.30 -0.04 7.28 7.03 1x2pA16 PHE 10 HE2 0.13 -0.01 -0.11 -0.04 7.38 7.35 1x2pA16 PHE 10 HZ 0.06 0.00 -0.08 -0.04 7.32 7.26 1x2pA16 VAL 11 H 0.07 0.18 0.17 -0.55 8.24 8.10 1x2pA16 VAL 11 HA -0.01 0.42 0.90 -0.75 4.13 4.69 1x2pA16 VAL 11 HB -0.01 -0.03 0.08 -0.04 2.12 2.12 1x2pA16 VAL 11 HG13 -0.01 -0.04 -0.17 -0.04 0.97 0.70 1x2pA16 VAL 11 HG23 -0.01 0.06 -0.13 -0.04 0.95 0.82 1x2pA16 ALA 12 H -0.09 0.33 0.02 -0.55 8.40 8.11 1x2pA16 ALA 12 HA -0.13 0.20 0.57 -0.75 4.34 4.23 1x2pA16 ALA 12 HB3 -0.18 0.04 -0.10 -0.04 1.41 1.12 1x2pA16 ILE 13 H 0.00 0.72 0.46 -0.55 8.25 8.88 1x2pA16 ILE 13 HA 0.00 0.01 0.34 -0.75 4.18 3.78 1x2pA16 ILE 13 HB 0.02 -0.06 0.04 -0.04 1.89 1.85 1x2pA16 ILE 13 HG12 0.02 0.14 -0.23 -0.04 1.49 1.38 1x2pA16 ILE 13 HG13 0.04 -0.08 0.02 -0.04 1.21 1.15 1x2pA16 ILE 13 HG23 0.04 0.02 -0.16 -0.04 0.93 0.79 1x2pA16 ILE 13 HD13 0.03 -0.00 -0.11 -0.04 0.88 0.76 1x2pA16 ALA 14 H 0.04 0.22 -0.48 -0.55 8.40 7.64 1x2pA16 ALA 14 HA 0.02 0.01 0.42 -0.75 4.34 4.04 1x2pA16 ALA 14 HB3 -0.00 0.05 -0.03 -0.04 1.41 1.38 1x2pA16 ASP 15 H 0.03 0.11 0.19 -0.55 8.40 8.18 1x2pA16 ASP 15 HA 0.15 0.03 0.44 -0.75 4.63 4.50 1x2pA16 ASP 15 HB2 0.03 -0.15 0.28 -0.04 2.71 2.83 1x2pA16 ASP 15 HB3 0.00 0.01 0.19 -0.04 2.70 2.86 1x2pA16 TYR 16 H -0.05 0.55 0.40 -0.55 8.29 8.64 1x2pA16 TYR 16 HA -0.28 0.18 0.88 -0.75 4.56 4.59 1x2pA16 TYR 16 HB2 -0.44 0.10 -0.07 -0.04 3.06 2.60 1x2pA16 TYR 16 HB3 -1.16 -0.09 0.14 -0.04 2.98 1.83 1x2pA16 TYR 16 HD2 -0.56 0.14 0.09 -0.04 7.15 6.78 1x2pA16 TYR 16 HE2 0.10 -0.01 -0.03 -0.04 6.85 6.86 1x2pA16 ALA 17 H -0.64 0.22 0.09 -0.55 8.40 7.52 1x2pA16 ALA 17 HA -0.45 0.15 0.96 -0.75 4.34 4.24 1x2pA16 ALA 17 HB3 -0.21 0.02 -0.01 -0.04 1.41 1.17 1x2pA16 ALA 18 H -0.49 0.14 -0.03 -0.55 8.40 7.48 1x2pA16 ALA 18 HA -0.35 -0.05 0.37 -0.75 4.34 3.55 1x2pA16 ALA 18 HB3 -0.09 0.04 -0.16 -0.04 1.41 1.16 1x2pA16 THR 19 H 0.01 0.04 0.25 -0.55 8.28 8.03 1x2pA16 THR 19 HA -0.04 0.19 0.64 -0.75 4.39 4.42 1x2pA16 THR 19 HB 0.02 0.02 0.10 -0.04 4.32 4.42 1x2pA16 THR 19 HG23 0.03 0.03 0.05 -0.04 1.22 1.29 1x2pA16 ASP 20 H 0.04 -0.07 0.01 -0.55 8.40 7.83 1x2pA16 ASP 20 HA 0.01 0.35 0.95 -0.75 4.63 5.19 1x2pA16 ASP 20 HB2 0.05 -0.03 0.06 -0.04 2.71 2.75 1x2pA16 ASP 20 HB3 0.03 -0.20 0.11 -0.04 2.70 2.60 1x2pA16 GLU 21 H 0.02 0.19 0.12 -0.55 8.60 8.39 1x2pA16 GLU 21 HA 0.02 0.28 0.79 -0.75 4.29 4.62 1x2pA16 GLU 21 HB2 0.02 0.05 0.19 -0.04 2.09 2.32 1x2pA16 GLU 21 HB3 0.01 0.03 0.06 -0.04 1.99 2.05 1x2pA16 GLU 21 HG2 0.03 -0.09 -0.01 -0.04 2.34 2.23 1x2pA16 GLU 21 HG3 0.04 0.04 -0.01 -0.04 2.34 2.36 1x2pA16 THR 22 H 0.07 -0.09 -0.34 -0.55 8.28 7.37 1x2pA16 THR 22 HA 0.13 0.31 0.91 -0.75 4.39 4.99 1x2pA16 THR 22 HB 0.24 0.02 0.12 -0.04 4.32 4.66 1x2pA16 THR 22 HG23 0.07 -0.01 -0.17 -0.04 1.22 1.07 1x2pA16 GLN 23 H 0.10 0.06 -0.16 -0.55 8.47 7.93 1x2pA16 GLN 23 HA 0.25 0.25 0.89 -0.75 4.36 5.00 1x2pA16 GLN 23 HB2 0.16 -0.09 0.05 -0.04 2.15 2.23 1x2pA16 GLN 23 HB3 0.43 0.11 0.02 -0.04 2.02 2.54 1x2pA16 GLN 23 HG2 0.45 0.08 -0.10 -0.04 2.40 2.79 1x2pA16 GLN 23 HG3 0.19 -0.12 -0.20 -0.04 2.39 2.22 1x2pA16 GLN 23 HE21 0.80 0.03 -0.04 -0.04 6.97 7.72 1x2pA16 GLN 23 HE22 0.48 0.05 0.01 -0.04 7.69 8.19 1x2pA16 LEU 24 H 0.23 0.39 0.20 -0.55 8.37 8.64 1x2pA16 LEU 24 HA 0.04 0.17 0.85 -0.75 4.35 4.65 1x2pA16 LEU 24 HB2 0.19 0.09 0.00 -0.04 1.64 1.88 1x2pA16 LEU 24 HB3 0.16 0.03 -0.12 -0.04 1.64 1.66 1x2pA16 LEU 24 HG -0.05 -0.01 -0.30 -0.04 1.64 1.24 1x2pA16 LEU 24 HD13 -0.08 -0.02 -0.27 -0.04 0.93 0.52 1x2pA16 LEU 24 HD23 -0.02 0.03 -0.22 -0.04 0.89 0.64 1x2pA16 SER 25 H -0.04 0.20 0.16 -0.55 8.46 8.23 1x2pA16 SER 25 HA -0.48 0.15 0.88 -0.75 4.49 4.28 1x2pA16 SER 25 HB2 -0.21 0.17 0.11 -0.04 3.95 3.98 1x2pA16 SER 25 HB3 -0.27 -0.26 0.09 -0.04 3.93 3.45 1x2pA16 PHE 26 H -0.66 0.26 0.28 -0.55 8.34 7.66 1x2pA16 PHE 26 HA 0.03 0.17 0.71 -0.75 4.62 4.77 1x2pA16 PHE 26 HB2 0.04 0.03 -0.00 -0.04 3.15 3.18 1x2pA16 PHE 26 HB3 0.05 0.07 -0.14 -0.04 3.06 3.00 1x2pA16 PHE 26 HD2 0.07 -0.01 -0.37 -0.04 7.28 6.92 1x2pA16 PHE 26 HE2 0.05 0.06 -0.07 -0.04 7.38 7.38 1x2pA16 PHE 26 HZ -0.02 -0.07 -0.03 -0.04 7.32 7.17 1x2pA16 LEU 27 H 0.20 0.19 0.17 -0.55 8.37 8.38 1x2pA16 LEU 27 HA 0.11 0.12 1.04 -0.75 4.35 4.86 1x2pA16 LEU 27 HB2 0.04 0.04 0.07 -0.04 1.64 1.75 1x2pA16 LEU 27 HB3 0.06 -0.02 0.07 -0.04 1.64 1.71 1x2pA16 LEU 27 HG 0.05 0.03 -0.35 -0.04 1.64 1.33 1x2pA16 LEU 27 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 1x2pA16 LEU 27 HD23 0.02 0.00 -0.02 -0.04 0.89 0.86 1x2pA16 ARG 28 H 0.07 0.05 0.09 -0.55 8.46 8.12 1x2pA16 ARG 28 HA 0.06 0.14 0.13 -0.75 4.34 3.91 1x2pA16 ARG 28 HB2 0.03 -0.23 0.14 -0.04 1.90 1.79 1x2pA16 ARG 28 HB3 0.02 -0.02 0.12 -0.04 1.80 1.87 1x2pA16 ARG 28 HG2 -0.00 0.13 -0.21 -0.04 1.67 1.55 1x2pA16 ARG 28 HG3 0.00 0.17 -0.45 -0.04 1.67 1.35 1x2pA16 ARG 28 HD2 -0.03 0.08 -0.02 -0.04 3.22 3.21 1x2pA16 ARG 28 HD3 -0.01 -0.09 -0.00 -0.04 3.22 3.08 1x2pA16 GLY 29 H 0.00 0.32 0.23 -0.55 8.43 8.44 1x2pA16 GLY 29 HA2 -0.00 0.00 0.34 -0.51 4.01 3.84 1x2pA16 GLY 29 HA3 0.00 0.16 0.78 -0.51 4.01 4.44 1x2pA16 GLU 30 H 0.03 0.77 -0.15 -0.55 8.60 8.71 1x2pA16 GLU 30 HA 0.02 -0.02 0.36 -0.75 4.29 3.90 1x2pA16 GLU 30 HB2 0.09 0.07 0.17 -0.04 2.09 2.38 1x2pA16 GLU 30 HB3 0.06 0.03 -0.07 -0.04 1.99 1.97 1x2pA16 GLU 30 HG2 0.05 0.05 0.09 -0.04 2.34 2.49 1x2pA16 GLU 30 HG3 0.08 -0.00 0.16 -0.04 2.34 2.53 1x2pA16 LYS 31 H 0.01 0.06 0.18 -0.55 8.42 8.12 1x2pA16 LYS 31 HA 0.00 0.38 0.70 -0.75 4.32 4.65 1x2pA16 LYS 31 HB2 0.01 -0.08 0.19 -0.04 1.87 1.95 1x2pA16 LYS 31 HB3 0.02 -0.03 0.00 -0.04 1.79 1.74 1x2pA16 LYS 31 HG2 0.00 -0.05 -0.03 -0.04 1.46 1.34 1x2pA16 LYS 31 HG3 0.00 0.09 -0.11 -0.04 1.46 1.40 1x2pA16 LYS 31 HD2 0.00 -0.05 0.06 -0.04 1.69 1.66 1x2pA16 LYS 31 HD3 0.00 -0.06 0.01 -0.04 1.68 1.59 1x2pA16 LYS 31 HE2 -0.01 -0.01 -0.09 -0.04 2.99 2.84 1x2pA16 LYS 31 HE3 -0.00 0.13 -0.00 -0.04 2.99 3.07 1x2pA16 ILE 32 H -0.00 0.85 0.35 -0.55 8.25 8.90 1x2pA16 ILE 32 HA -0.00 0.10 0.76 -0.75 4.18 4.29 1x2pA16 ILE 32 HB -0.08 -0.04 -0.10 -0.04 1.89 1.62 1x2pA16 ILE 32 HG12 -0.22 0.33 -0.15 -0.04 1.49 1.40 1x2pA16 ILE 32 HG13 -0.80 -0.06 -0.20 -0.04 1.21 0.11 1x2pA16 ILE 32 HG23 -0.04 0.01 -0.15 -0.04 0.93 0.71 1x2pA16 ILE 32 HD13 -0.06 -0.02 -0.29 -0.04 0.88 0.48 1x2pA16 LEU 33 H 0.02 0.18 0.19 -0.55 8.37 8.22 1x2pA16 LEU 33 HA 0.08 0.34 0.80 -0.75 4.35 4.82 1x2pA16 LEU 33 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 1x2pA16 LEU 33 HB3 0.01 -0.04 0.03 -0.04 1.64 1.60 1x2pA16 LEU 33 HG 0.03 0.04 -0.09 -0.04 1.64 1.58 1x2pA16 LEU 33 HD13 0.05 0.02 -0.19 -0.04 0.93 0.77 1x2pA16 LEU 33 HD23 0.04 -0.02 -0.29 -0.04 0.89 0.58 1x2pA16 ILE 34 H 0.09 0.50 0.26 -0.55 8.25 8.55 1x2pA16 ILE 34 HA 0.02 0.14 0.85 -0.75 4.18 4.43 1x2pA16 ILE 34 HB -0.08 -0.04 0.14 -0.04 1.89 1.88 1x2pA16 ILE 34 HG12 -0.03 0.13 -0.18 -0.04 1.49 1.37 1x2pA16 ILE 34 HG13 -0.62 -0.01 -0.16 -0.04 1.21 0.38 1x2pA16 ILE 34 HG23 -0.30 0.02 -0.21 -0.04 0.93 0.40 1x2pA16 ILE 34 HD13 0.06 0.01 -0.51 -0.04 0.88 0.41 1x2pA16 LEU 35 H 0.04 0.39 0.24 -0.55 8.37 8.49 1x2pA16 LEU 35 HA 0.05 0.03 0.51 -0.75 4.35 4.18 1x2pA16 LEU 35 HB2 0.31 0.08 0.18 -0.04 1.64 2.18 1x2pA16 LEU 35 HB3 0.17 -0.04 0.02 -0.04 1.64 1.75 1x2pA16 LEU 35 HG 0.12 -0.01 -0.05 -0.04 1.64 1.65 1x2pA16 LEU 35 HD13 0.04 -0.03 -0.14 -0.04 0.93 0.76 1x2pA16 LEU 35 HD23 -0.08 0.11 -0.26 -0.04 0.89 0.62 1x2pA16 ARG 36 H 0.21 0.37 0.24 -0.55 8.46 8.72 1x2pA16 ARG 36 HA -0.03 0.29 0.85 -0.75 4.34 4.70 1x2pA16 ARG 36 HB2 0.07 0.01 -0.11 -0.04 1.90 1.83 1x2pA16 ARG 36 HB3 0.08 -0.06 -0.06 -0.04 1.80 1.71 1x2pA16 ARG 36 HG2 -0.01 0.04 -0.01 -0.04 1.67 1.64 1x2pA16 ARG 36 HG3 -0.03 -0.01 0.14 -0.04 1.67 1.73 1x2pA16 ARG 36 HD2 0.00 0.04 -0.08 -0.04 3.22 3.14 1x2pA16 ARG 36 HD3 -0.03 -0.02 -0.03 -0.04 3.22 3.10 1x2pA16 GLN 37 H -0.03 0.29 0.03 -0.55 8.47 8.21 1x2pA16 GLN 37 HA 0.08 0.01 1.03 -0.75 4.36 4.73 1x2pA16 GLN 37 HB2 -0.18 0.06 0.01 -0.04 2.15 2.00 1x2pA16 GLN 37 HB3 -0.19 -0.02 -0.19 -0.04 2.02 1.59 1x2pA16 GLN 37 HG2 -1.87 0.02 -0.18 -0.04 2.40 0.33 1x2pA16 GLN 37 HG3 -0.55 -0.06 -0.69 -0.04 2.39 1.05 1x2pA16 GLN 37 HE21 -1.98 0.00 -0.13 -0.04 6.97 4.82 1x2pA16 GLN 37 HE22 -0.69 0.01 -0.08 -0.04 7.69 6.89 1x2pA16 THR 38 H 0.39 0.12 0.11 -0.55 8.28 8.36 1x2pA16 THR 38 HA 0.19 0.04 0.34 -0.75 4.39 4.20 1x2pA16 THR 38 HB 0.42 -0.12 0.20 -0.04 4.32 4.79 1x2pA16 THR 38 HG23 0.21 0.00 -0.02 -0.04 1.22 1.37 1x2pA16 THR 39 H 0.32 -0.03 0.01 -0.55 8.28 8.03 1x2pA16 THR 39 HA 0.12 0.30 0.88 -0.75 4.39 4.93 1x2pA16 THR 39 HB 0.12 0.06 0.04 -0.04 4.32 4.50 1x2pA16 THR 39 HG23 0.12 0.01 -0.19 -0.04 1.22 1.12 1x2pA16 ALA 40 H 0.31 -0.24 0.16 -0.55 8.40 8.07 1x2pA16 ALA 40 HA 0.44 0.13 0.30 -0.75 4.34 4.45 1x2pA16 ALA 40 HB3 0.15 0.07 0.02 -0.04 1.41 1.61 1x2pA16 ASP 41 H 0.15 0.02 0.19 -0.55 8.40 8.20 1x2pA16 ASP 41 HA -0.27 0.26 0.74 -0.75 4.63 4.60 1x2pA16 ASP 41 HB2 0.00 -0.02 0.15 -0.04 2.71 2.80 1x2pA16 ASP 41 HB3 -0.46 0.01 -0.03 -0.04 2.70 2.18 1x2pA16 TRP 42 H 0.32 -0.14 0.13 -0.55 7.97 7.72 1x2pA16 TRP 42 HA -0.01 0.27 0.99 -0.75 4.62 5.11 1x2pA16 TRP 42 HB2 0.10 -0.09 0.15 -0.04 3.23 3.35 1x2pA16 TRP 42 HB3 0.15 0.08 0.01 -0.04 3.23 3.42 1x2pA16 TRP 42 HD1 -0.01 -0.05 -0.01 -0.04 7.22 7.10 1x2pA16 TRP 42 HE1 -0.05 0.04 -0.04 -0.04 10.20 10.12 1x2pA16 TRP 42 HE3 0.06 0.03 -0.11 -0.04 7.59 7.52 1x2pA16 TRP 42 HZ2 -0.05 0.03 -0.03 -0.04 7.44 7.36 1x2pA16 TRP 42 HZ3 0.03 -0.02 -0.11 -0.04 7.13 6.99 1x2pA16 TRP 42 HH2 -0.00 -0.01 -0.03 -0.04 7.19 7.11 1x2pA16 TRP 43 H 0.33 1.19 0.41 -0.55 7.97 9.35 1x2pA16 TRP 43 HA 0.19 -0.06 1.03 -0.75 4.62 5.03 1x2pA16 TRP 43 HB2 -0.02 0.07 -0.12 -0.04 3.23 3.12 1x2pA16 TRP 43 HB3 -0.01 0.13 -0.02 -0.04 3.23 3.29 1x2pA16 TRP 43 HD1 0.07 -0.07 -0.94 -0.04 7.22 6.24 1x2pA16 TRP 43 HE1 -0.02 0.14 -0.08 -0.04 10.20 10.20 1x2pA16 TRP 43 HE3 -0.41 -0.02 -0.17 -0.04 7.59 6.95 1x2pA16 TRP 43 HZ2 -0.05 0.02 0.02 -0.04 7.44 7.39 1x2pA16 TRP 43 HZ3 -1.11 -0.04 -0.14 -0.04 7.13 5.80 1x2pA16 TRP 43 HH2 -0.05 -0.01 -0.03 -0.04 7.19 7.05 1x2pA16 TRP 44 H 0.39 0.58 0.12 -0.55 7.97 8.51 1x2pA16 TRP 44 HA -0.01 0.11 0.95 -0.75 4.62 4.91 1x2pA16 TRP 44 HB2 -0.10 -0.06 -0.04 -0.04 3.23 2.99 1x2pA16 TRP 44 HB3 -0.03 -0.13 0.12 -0.04 3.23 3.15 1x2pA16 TRP 44 HD1 -0.05 -0.13 -0.04 -0.04 7.22 6.96 1x2pA16 TRP 44 HE1 -0.06 -0.01 -0.05 -0.04 10.20 10.03 1x2pA16 TRP 44 HE3 -1.91 -0.10 -0.13 -0.04 7.59 5.41 1x2pA16 TRP 44 HZ2 -0.08 0.00 -0.10 -0.04 7.44 7.22 1x2pA16 TRP 44 HZ3 -0.86 -0.05 -0.08 -0.04 7.13 6.10 1x2pA16 TRP 44 HH2 -0.10 0.05 -0.08 -0.04 7.19 7.02 1x2pA16 GLY 45 H -0.28 0.26 0.22 -0.55 8.43 8.08 1x2pA16 GLY 45 HA2 -0.09 0.15 0.96 -0.51 4.01 4.52 1x2pA16 GLY 45 HA3 -0.09 -0.03 0.35 -0.51 4.01 3.73 1x2pA16 GLU 46 H -0.09 0.25 0.18 -0.55 8.60 8.39 1x2pA16 GLU 46 HA -0.24 -0.05 0.73 -0.75 4.29 3.98 1x2pA16 GLU 46 HB2 -0.11 0.06 0.08 -0.04 2.09 2.07 1x2pA16 GLU 46 HB3 -0.06 -0.09 -0.00 -0.04 1.99 1.80 1x2pA16 GLU 46 HG2 -0.02 -0.12 -0.08 -0.04 2.34 2.09 1x2pA16 GLU 46 HG3 -0.04 0.46 0.02 -0.04 2.34 2.74 1x2pA16 ARG 47 H -0.08 0.07 -0.18 -0.55 8.46 7.71 1x2pA16 ARG 47 HA 0.01 0.19 0.70 -0.75 4.34 4.49 1x2pA16 ARG 47 HB2 -0.01 -0.05 -0.05 -0.04 1.90 1.75 1x2pA16 ARG 47 HB3 0.01 0.00 0.11 -0.04 1.80 1.88 1x2pA16 ARG 47 HG2 0.07 -0.02 -0.13 -0.04 1.67 1.55 1x2pA16 ARG 47 HG3 0.06 -0.04 -0.03 -0.04 1.67 1.62 1x2pA16 ARG 47 HD2 0.14 0.12 0.01 -0.04 3.22 3.45 1x2pA16 ARG 47 HD3 0.05 0.02 0.09 -0.04 3.22 3.34 1x2pA16 ALA 48 H 0.02 0.14 0.14 -0.55 8.40 8.15 1x2pA16 ALA 48 HA 0.01 0.08 0.48 -0.75 4.34 4.15 1x2pA16 ALA 48 HB3 0.01 0.02 0.15 -0.04 1.41 1.56 1x2pA16 GLY 49 H 0.01 0.22 0.31 -0.55 8.43 8.42 1x2pA16 GLY 49 HA2 0.01 0.02 0.35 -0.51 4.01 3.87 1x2pA16 GLY 49 HA3 0.01 0.02 0.39 -0.51 4.01 3.92 1x2pA16 CYS 50 H -0.01 0.18 -1.18 -0.55 8.50 6.95 1x2pA16 CYS 50 HA -0.00 0.25 0.86 -0.75 4.58 4.93 1x2pA16 CYS 50 HB2 -0.01 -0.09 -0.22 -0.04 2.97 2.61 1x2pA16 CYS 50 HB3 -0.03 -0.06 -0.11 -0.04 2.97 2.72 1x2pA16 CYS 51 H -0.04 0.27 0.04 -0.55 8.50 8.21 1x2pA16 CYS 51 HA -0.27 0.07 0.84 -0.75 4.58 4.46 1x2pA16 CYS 51 HB2 0.11 -0.02 0.09 -0.04 2.97 3.11 1x2pA16 CYS 51 HB3 0.00 0.07 0.08 -0.04 2.97 3.08 1x2pA16 GLY 52 H -0.61 0.24 0.03 -0.55 8.43 7.54 1x2pA16 GLY 52 HA2 -0.46 0.16 0.69 -0.51 4.01 3.89 1x2pA16 GLY 52 HA3 -0.19 0.02 0.15 -0.51 4.01 3.48 1x2pA16 TYR 53 H 0.19 0.67 0.35 -0.55 8.29 8.94 1x2pA16 TYR 53 HA 0.11 0.12 0.86 -0.75 4.56 4.90 1x2pA16 TYR 53 HB2 0.20 0.10 0.14 -0.04 3.06 3.46 1x2pA16 TYR 53 HB3 0.41 -0.06 0.08 -0.04 2.98 3.37 1x2pA16 TYR 53 HD2 0.40 0.04 -0.04 -0.04 7.15 7.51 1x2pA16 TYR 53 HE2 0.22 -0.01 -0.05 -0.04 6.85 6.97 1x2pA16 ILE 54 H 0.50 0.68 0.45 -0.55 8.25 9.33 1x2pA16 ILE 54 HA 0.24 0.05 0.66 -0.75 4.18 4.38 1x2pA16 ILE 54 HB 0.12 0.09 0.00 -0.04 1.89 2.06 1x2pA16 ILE 54 HG12 0.07 -0.19 -0.26 -0.04 1.49 1.08 1x2pA16 ILE 54 HG13 0.24 0.04 -0.14 -0.04 1.21 1.30 1x2pA16 ILE 54 HG23 0.30 0.00 -0.07 -0.04 0.93 1.13 1x2pA16 ILE 54 HD13 0.08 0.03 -0.22 -0.04 0.88 0.72 1x2pA16 PRO 55 HA -0.76 0.26 0.77 -0.51 4.44 4.20 1x2pA16 PRO 55 HB2 -0.86 -0.20 0.17 -0.04 2.28 1.35 1x2pA16 PRO 55 HB3 -1.01 0.09 0.18 -0.04 2.02 1.24 1x2pA16 PRO 55 HG2 -0.79 -0.05 0.13 -0.04 2.03 1.29 1x2pA16 PRO 55 HG3 -0.97 0.09 0.11 -0.04 2.03 1.22 1x2pA16 PRO 55 HD2 0.02 0.15 0.23 -0.04 3.68 4.03 1x2pA16 PRO 55 HD3 -0.11 0.13 0.23 -0.04 3.65 3.87 1x2pA16 ALA 56 H -0.83 0.40 0.33 -0.55 8.40 7.75 1x2pA16 ALA 56 HA -1.69 0.18 0.77 -0.75 4.34 2.84 1x2pA16 ALA 56 HB3 -1.51 -0.04 0.15 -0.04 1.41 -0.04 1x2pA16 ASN 57 H -0.59 -0.19 -0.31 -0.55 8.53 6.89 1x2pA16 ASN 57 HA -0.26 0.35 1.01 -0.75 4.76 5.11 1x2pA16 ASN 57 HB2 -0.46 -0.13 0.09 -0.04 2.88 2.34 1x2pA16 ASN 57 HB3 -0.18 0.06 -0.05 -0.04 2.79 2.58 1x2pA16 ASN 57 HD21 -0.45 -0.08 0.01 -0.04 7.03 6.46 1x2pA16 ASN 57 HD22 -0.29 0.02 -0.03 -0.04 7.74 7.41 1x2pA16 HIS 58 H -0.42 -0.07 0.04 -0.55 8.41 7.41 1x2pA16 HIS 58 HA -0.06 0.10 0.33 -0.75 4.63 4.24 1x2pA16 HIS 58 HB2 -0.08 0.01 0.06 -0.04 3.26 3.22 1x2pA16 HIS 58 HB3 0.24 0.06 0.02 -0.04 3.20 3.47 1x2pA16 HIS 58 HD2 -1.65 0.01 0.04 -0.04 6.97 5.32 1x2pA16 HIS 58 HE1 -0.07 0.03 -0.01 -0.04 7.75 7.65 1x2pA16 VAL 59 H -0.20 0.06 -0.60 -0.55 8.24 6.95 1x2pA16 VAL 59 HA -0.01 0.22 0.96 -0.75 4.13 4.55 1x2pA16 VAL 59 HB 0.12 -0.01 -0.18 -0.04 2.12 2.02 1x2pA16 VAL 59 HG13 -0.31 -0.03 -0.46 -0.04 0.97 0.13 1x2pA16 VAL 59 HG23 -0.27 -0.01 -0.13 -0.04 0.95 0.51 1x2pA16 GLY 60 H 0.17 0.43 0.24 -0.55 8.43 8.73 1x2pA16 GLY 60 HA2 0.41 -0.04 0.27 -0.51 4.01 4.15 1x2pA16 GLY 60 HA3 0.13 0.22 0.65 -0.51 4.01 4.50 1x2pA16 LYS 61 H 0.10 0.12 0.15 -0.55 8.42 8.24 1x2pA16 LYS 61 HA 0.04 0.14 0.75 -0.75 4.32 4.50 1x2pA16 LYS 61 HB2 0.04 0.01 0.10 -0.04 1.87 1.98 1x2pA16 LYS 61 HB3 0.02 -0.00 -0.02 -0.04 1.79 1.75 1x2pA16 LYS 61 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.43 1x2pA16 LYS 61 HG3 -0.02 0.02 0.01 -0.04 1.46 1.43 1x2pA16 LYS 61 HD2 0.01 -0.08 0.07 -0.04 1.69 1.64 1x2pA16 LYS 61 HD3 -0.00 0.02 0.06 -0.04 1.68 1.72 1x2pA16 LYS 61 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1x2pA16 LYS 61 HE3 -0.03 0.02 0.01 -0.04 2.99 2.95 1x2pA16 HIS 62 H 0.10 -0.03 0.16 -0.55 8.41 8.10 1x2pA16 HIS 62 HA 0.00 0.25 0.97 -0.75 4.63 5.10 1x2pA16 HIS 62 HB2 0.00 0.04 -0.02 -0.04 3.26 3.25 1x2pA16 HIS 62 HB3 -0.00 -0.11 0.11 -0.04 3.20 3.16 1x2pA16 HIS 62 HD2 0.00 -0.02 0.03 -0.04 6.97 6.93 1x2pA16 HIS 62 HE1 -0.00 0.02 -0.12 -0.04 7.75 7.61 1x2pA16 SER 63 H 0.01 -0.06 0.11 -0.55 8.46 7.98 1x2pA16 SER 63 HA -0.07 -0.03 0.41 -0.75 4.49 4.05 1x2pA16 SER 63 HB2 -0.12 0.27 0.02 -0.04 3.95 4.08 1x2pA16 SER 63 HB3 -0.08 -0.01 0.04 -0.04 3.93 3.84 1x2pA16 GLY 64 H -0.07 0.16 0.16 -0.55 8.43 8.14 1x2pA16 GLY 64 HA2 -0.08 -0.02 0.28 -0.51 4.01 3.69 1x2pA16 GLY 64 HA3 -0.16 0.26 0.84 -0.51 4.01 4.44 1x2pA16 PRO 65 HA 0.02 0.08 0.55 -0.51 4.44 4.58 1x2pA16 PRO 65 HB2 0.04 0.07 -0.01 -0.04 2.28 2.34 1x2pA16 PRO 65 HB3 0.02 0.01 0.11 -0.04 2.02 2.12 1x2pA16 PRO 65 HG2 0.07 0.04 0.02 -0.04 2.03 2.12 1x2pA16 PRO 65 HG3 0.03 0.03 0.07 -0.04 2.03 2.11 1x2pA16 PRO 65 HD2 0.09 0.17 0.16 -0.04 3.68 4.05 1x2pA16 PRO 65 HD3 -0.01 0.11 0.21 -0.04 3.65 3.92 1x2pA16 SER 66 H 0.02 0.16 0.20 -0.55 8.46 8.30 1x2pA16 SER 66 HA 0.04 0.24 0.95 -0.75 4.49 4.97 1x2pA16 SER 66 HB2 0.02 0.03 0.02 -0.04 3.95 3.98 1x2pA16 SER 66 HB3 0.03 0.05 -0.07 -0.04 3.93 3.90 1x2pA16 SER 67 H 0.01 0.23 0.14 -0.55 8.46 8.29 1x2pA16 SER 67 HA 0.01 0.18 1.01 -0.75 4.49 4.94 1x2pA16 SER 67 HB2 0.00 0.04 -0.07 -0.04 3.95 3.87 1x2pA16 SER 67 HB3 -0.00 0.02 0.07 -0.04 3.93 3.97 1x2pA16 GLY 68 H 0.00 0.13 0.04 -0.55 8.43 8.06 1x2pA16 GLY 68 HA2 -0.00 0.12 0.23 -0.51 4.01 3.85 1x2pA16 GLY 68 HA3 0.00 0.11 0.19 -0.51 4.01 3.81