============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 5 1.000 97.095 12.368 10.508 -99.200 -91.000 TYR 14 0.840 82.932 12.939 -13.114 -99.200 -91.000 PHE 23 1.000 92.489 6.196 -3.068 -99.200 -91.000 PHE 25 1.000 96.250 13.929 4.386 -99.200 -91.000 HIS 34 0.900 101.762 10.008 10.588 -99.200 -91.000 PHE 40 1.000 80.851 11.314 9.470 -99.200 -91.000 PHE 41 1.000 83.917 8.571 2.589 -99.200 -91.000 TYR 42 0.840 77.323 15.849 7.523 -99.200 -91.000 TYR 47 0.840 75.619 12.604 -4.340 -99.200 -91.000 PHE 60 1.000 91.404 6.019 -8.665 -99.200 -91.000 TRP 66 1.040 86.533 6.713 -1.349 -99.200 -91.000 TRP6 66 1.020 88.195 7.683 0.033 -99.200 -91.000 HIS 73 0.900 96.165 0.045 3.445 -99.200 -91.000 PHE 109 1.000 82.175 3.819 1.020 -99.200 -91.000 PHE 130 1.000 91.898 16.084 1.973 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1pG1 GLY -1 HA2 0.04 -0.06 0.16 -0.51 4.01 3.64 2d1pG1 GLY -1 HA3 0.02 -0.05 0.13 -0.51 4.01 3.60 2d1pG1 SER 0 H 0.01 0.18 0.11 -0.55 8.46 8.21 2d1pG1 SER 0 HA 0.03 0.04 0.59 -0.75 4.49 4.40 2d1pG1 SER 0 HB2 -0.08 -0.01 0.02 -0.04 3.95 3.84 2d1pG1 SER 0 HB3 -0.14 0.01 0.04 -0.04 3.93 3.80 2d1pG1 MET 1 H 0.90 0.09 0.20 -0.55 8.47 9.12 2d1pG1 MET 1 HA 0.10 0.26 0.99 -0.75 4.52 5.12 2d1pG1 MET 1 HB2 -0.04 -0.03 -0.03 -0.04 2.15 2.01 2d1pG1 MET 1 HB3 -0.10 -0.09 0.14 -0.04 2.03 1.94 2d1pG1 MET 1 HG2 0.06 0.09 -0.23 -0.04 2.63 2.50 2d1pG1 MET 1 HG3 0.16 0.10 -0.15 -0.04 2.56 2.64 2d1pG1 MET 1 HE3 -0.13 -0.01 -0.07 -0.04 2.10 1.85 2d1pG1 ARG 2 H -0.02 0.14 0.24 -0.55 8.46 8.26 2d1pG1 ARG 2 HA 0.13 0.27 0.99 -0.75 4.34 4.98 2d1pG1 ARG 2 HB2 -0.01 -0.14 0.32 -0.04 1.90 2.02 2d1pG1 ARG 2 HB3 0.03 0.04 0.12 -0.04 1.80 1.96 2d1pG1 ARG 2 HG2 0.05 0.06 -0.01 -0.04 1.67 1.73 2d1pG1 ARG 2 HG3 0.03 -0.01 0.06 -0.04 1.67 1.70 2d1pG1 ARG 2 HD2 0.03 -0.00 0.02 -0.04 3.22 3.22 2d1pG1 ARG 2 HD3 0.02 0.02 0.01 -0.04 3.22 3.23 2d1pG1 PHE 3 H 0.29 0.85 0.49 -0.55 8.34 9.42 2d1pG1 PHE 3 HA 0.04 0.28 1.06 -0.75 4.62 5.25 2d1pG1 PHE 3 HB2 0.05 0.07 0.01 -0.04 3.15 3.24 2d1pG1 PHE 3 HB3 0.11 -0.04 -0.11 -0.04 3.06 2.98 2d1pG1 PHE 3 HD2 0.08 0.05 -0.22 -0.04 7.28 7.16 2d1pG1 PHE 3 HE2 -0.24 -0.02 -0.11 -0.04 7.38 6.98 2d1pG1 PHE 3 HZ -0.18 0.02 -0.08 -0.04 7.32 7.04 2d1pG1 ALA 4 H 0.19 0.52 0.33 -0.55 8.40 8.89 2d1pG1 ALA 4 HA 0.12 0.19 0.86 -0.75 4.34 4.75 2d1pG1 ALA 4 HB3 0.05 0.00 0.02 -0.04 1.41 1.44 2d1pG1 ILE 5 H 0.10 0.61 0.39 -0.55 8.25 8.81 2d1pG1 ILE 5 HA 0.18 0.21 1.11 -0.75 4.18 4.93 2d1pG1 ILE 5 HB 0.09 -0.01 0.12 -0.04 1.89 2.04 2d1pG1 ILE 5 HG12 0.40 0.03 -0.07 -0.04 1.49 1.81 2d1pG1 ILE 5 HG13 0.27 -0.06 -0.29 -0.04 1.21 1.09 2d1pG1 ILE 5 HG23 0.14 0.00 -0.15 -0.04 0.93 0.89 2d1pG1 ILE 5 HD13 0.26 0.02 -0.10 -0.04 0.88 1.02 2d1pG1 VAL 6 H 0.13 0.69 0.35 -0.55 8.24 8.86 2d1pG1 VAL 6 HA 0.03 0.27 1.08 -0.75 4.13 4.76 2d1pG1 VAL 6 HB 0.07 -0.07 0.12 -0.04 2.12 2.20 2d1pG1 VAL 6 HG13 0.15 -0.00 -0.15 -0.04 0.97 0.92 2d1pG1 VAL 6 HG23 0.05 0.01 -0.19 -0.04 0.95 0.77 2d1pG1 VAL 7 H -0.19 0.77 0.32 -0.55 8.24 8.59 2d1pG1 VAL 7 HA 0.09 -0.03 0.96 -0.75 4.13 4.39 2d1pG1 VAL 7 HB -0.64 0.05 0.09 -0.04 2.12 1.58 2d1pG1 VAL 7 HG13 0.21 -0.03 -0.09 -0.04 0.97 1.03 2d1pG1 VAL 7 HG23 -0.28 0.02 -0.18 -0.04 0.95 0.46 2d1pG1 THR 8 H 0.12 0.08 0.14 -0.55 8.28 8.08 2d1pG1 THR 8 HA 0.09 0.40 1.08 -0.75 4.39 5.20 2d1pG1 THR 8 HB 0.03 -0.08 0.14 -0.04 4.32 4.38 2d1pG1 THR 8 HG23 0.10 0.00 -0.22 -0.04 1.22 1.06 2d1pG1 GLY 9 H 0.15 0.03 -0.03 -0.55 8.43 8.03 2d1pG1 GLY 9 HA2 0.11 0.25 0.79 -0.51 4.01 4.65 2d1pG1 GLY 9 HA3 0.13 -0.10 0.21 -0.51 4.01 3.73 2d1pG1 PRO 10 HA 0.25 0.17 0.41 -0.51 4.44 4.76 2d1pG1 PRO 10 HB2 0.10 0.04 0.02 -0.04 2.28 2.41 2d1pG1 PRO 10 HB3 0.30 0.09 0.10 -0.04 2.02 2.46 2d1pG1 PRO 10 HG2 0.05 -0.17 -0.34 -0.04 2.03 1.52 2d1pG1 PRO 10 HG3 0.06 0.13 -0.02 -0.04 2.03 2.15 2d1pG1 PRO 10 HD2 0.09 -0.03 0.10 -0.04 3.68 3.80 2d1pG1 PRO 10 HD3 0.13 0.18 0.11 -0.04 3.65 4.03 2d1pG1 ALA 11 H 0.19 0.15 -0.02 -0.55 8.40 8.18 2d1pG1 ALA 11 HA 0.26 0.05 0.38 -0.75 4.34 4.28 2d1pG1 ALA 11 HB3 0.15 -0.00 0.03 -0.04 1.41 1.55 2d1pG1 TYR 12 H 0.15 0.15 -0.08 -0.55 8.29 7.97 2d1pG1 TYR 12 HA 0.05 0.19 0.84 -0.75 4.56 4.89 2d1pG1 TYR 12 HB2 0.01 0.02 -0.10 -0.04 3.06 2.95 2d1pG1 TYR 12 HB3 -0.01 0.00 0.05 -0.04 2.98 2.97 2d1pG1 TYR 12 HD2 0.00 0.02 -0.10 -0.04 7.15 7.03 2d1pG1 TYR 12 HE2 0.01 0.01 -0.03 -0.04 6.85 6.79 2d1pG1 GLY 13 H -0.62 0.19 -0.01 -0.55 8.43 7.44 2d1pG1 GLY 13 HA2 -0.30 0.06 0.35 -0.51 4.01 3.60 2d1pG1 GLY 13 HA3 -0.10 0.15 0.68 -0.51 4.01 4.22 2d1pG1 THR 14 H -0.06 0.30 0.00 -0.55 8.28 7.97 2d1pG1 THR 14 HA -0.05 0.25 0.76 -0.75 4.39 4.59 2d1pG1 THR 14 HB 0.02 -0.00 0.16 -0.04 4.32 4.45 2d1pG1 THR 14 HG23 0.00 0.05 -0.16 -0.04 1.22 1.07 2d1pG1 GLN 15 H 0.02 0.22 0.15 -0.55 8.47 8.31 2d1pG1 GLN 15 HA 0.04 0.19 0.61 -0.75 4.36 4.45 2d1pG1 GLN 15 HB2 0.02 0.07 0.09 -0.04 2.15 2.28 2d1pG1 GLN 15 HB3 0.05 0.04 0.06 -0.04 2.02 2.13 2d1pG1 GLN 15 HG2 0.06 -0.14 0.11 -0.04 2.40 2.38 2d1pG1 GLN 15 HG3 0.03 0.06 0.06 -0.04 2.39 2.49 2d1pG1 GLN 15 HE21 0.04 0.07 -0.01 -0.04 6.97 7.02 2d1pG1 GLN 15 HE22 0.05 -0.05 -0.02 -0.04 7.69 7.63 2d1pG1 GLN 16 H 0.09 0.10 -0.17 -0.55 8.47 7.94 2d1pG1 GLN 16 HA 0.20 0.11 0.35 -0.75 4.36 4.27 2d1pG1 GLN 16 HB2 0.13 -0.00 0.06 -0.04 2.15 2.29 2d1pG1 GLN 16 HB3 0.19 -0.13 -0.01 -0.04 2.02 2.04 2d1pG1 GLN 16 HG2 0.10 -0.01 0.06 -0.04 2.40 2.51 2d1pG1 GLN 16 HG3 0.09 0.09 0.00 -0.04 2.39 2.53 2d1pG1 GLN 16 HE21 0.03 0.15 -0.01 -0.04 6.97 7.10 2d1pG1 GLN 16 HE22 0.06 0.06 -0.03 -0.04 7.69 7.74 2d1pG1 ALA 17 H 0.19 0.25 -0.23 -0.55 8.40 8.06 2d1pG1 ALA 17 HA 0.34 0.00 0.39 -0.75 4.34 4.31 2d1pG1 ALA 17 HB3 0.42 0.10 -0.08 -0.04 1.41 1.81 2d1pG1 SER 18 H 0.15 0.17 -0.33 -0.55 8.46 7.91 2d1pG1 SER 18 HA 0.10 0.06 0.47 -0.75 4.49 4.37 2d1pG1 SER 18 HB2 0.07 0.13 0.20 -0.04 3.95 4.30 2d1pG1 SER 18 HB3 0.02 0.00 0.01 -0.04 3.93 3.92 2d1pG1 SER 19 H 0.10 0.56 0.01 -0.55 8.46 8.59 2d1pG1 SER 19 HA 0.06 0.05 0.40 -0.75 4.49 4.25 2d1pG1 SER 19 HB2 0.29 0.04 0.08 -0.04 3.95 4.32 2d1pG1 SER 19 HB3 0.28 0.02 0.01 -0.04 3.93 4.19 2d1pG1 ALA 20 H -0.14 0.53 -0.17 -0.55 8.40 8.07 2d1pG1 ALA 20 HA -1.55 0.03 0.34 -0.75 4.34 2.41 2d1pG1 ALA 20 HB3 -0.09 0.02 0.04 -0.04 1.41 1.34 2d1pG1 PHE 21 H 0.17 0.46 -0.27 -0.55 8.34 8.15 2d1pG1 PHE 21 HA -0.22 0.03 0.39 -0.75 4.62 4.05 2d1pG1 PHE 21 HB2 -0.84 0.01 0.10 -0.04 3.15 2.39 2d1pG1 PHE 21 HB3 -0.24 0.13 0.19 -0.04 3.06 3.09 2d1pG1 PHE 21 HD2 -0.80 0.01 -0.12 -0.04 7.28 6.33 2d1pG1 PHE 21 HE2 -0.12 0.07 -0.12 -0.04 7.38 7.17 2d1pG1 PHE 21 HZ 0.01 0.03 -0.06 -0.04 7.32 7.26 2d1pG1 GLN 22 H 0.02 0.56 -0.08 -0.55 8.47 8.42 2d1pG1 GLN 22 HA -0.22 0.02 0.44 -0.75 4.36 3.85 2d1pG1 GLN 22 HB2 0.01 0.07 0.14 -0.04 2.15 2.33 2d1pG1 GLN 22 HB3 -0.03 -0.03 0.03 -0.04 2.02 1.95 2d1pG1 GLN 22 HG2 -0.01 -0.03 0.02 -0.04 2.40 2.34 2d1pG1 GLN 22 HG3 0.04 0.19 0.06 -0.04 2.39 2.63 2d1pG1 GLN 22 HE21 -0.05 -0.01 -0.02 -0.04 6.97 6.85 2d1pG1 GLN 22 HE22 -0.07 0.01 -0.01 -0.04 7.69 7.58 2d1pG1 PHE 23 H 0.01 0.63 -0.19 -0.55 8.34 8.23 2d1pG1 PHE 23 HA -0.07 0.01 0.43 -0.75 4.62 4.24 2d1pG1 PHE 23 HB2 0.05 -0.00 0.05 -0.04 3.15 3.20 2d1pG1 PHE 23 HB3 -0.28 0.10 0.13 -0.04 3.06 2.97 2d1pG1 PHE 23 HD2 0.06 0.02 -0.11 -0.04 7.28 7.21 2d1pG1 PHE 23 HE2 0.00 0.01 -0.09 -0.04 7.38 7.26 2d1pG1 PHE 23 HZ -0.07 0.02 -0.09 -0.04 7.32 7.15 2d1pG1 ALA 24 H -0.06 0.63 -0.13 -0.55 8.40 8.30 2d1pG1 ALA 24 HA -0.17 -0.02 0.32 -0.75 4.34 3.72 2d1pG1 ALA 24 HB3 -0.02 0.03 0.05 -0.04 1.41 1.43 2d1pG1 GLN 25 H -0.41 0.47 -0.21 -0.55 8.47 7.77 2d1pG1 GLN 25 HA -0.31 0.04 0.41 -0.75 4.36 3.75 2d1pG1 GLN 25 HB2 -0.30 0.09 0.12 -0.04 2.15 2.02 2d1pG1 GLN 25 HB3 -0.23 -0.03 0.02 -0.04 2.02 1.74 2d1pG1 GLN 25 HG2 -0.93 0.11 0.08 -0.04 2.40 1.62 2d1pG1 GLN 25 HG3 -0.72 -0.06 -0.01 -0.04 2.39 1.55 2d1pG1 GLN 25 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 2d1pG1 GLN 25 HE22 -0.09 -0.02 -0.02 -0.04 7.69 7.52 2d1pG1 ALA 26 H -0.27 0.48 -0.18 -0.55 8.40 7.89 2d1pG1 ALA 26 HA -0.17 0.01 0.40 -0.75 4.34 3.82 2d1pG1 ALA 26 HB3 -0.21 0.02 0.11 -0.04 1.41 1.28 2d1pG1 LEU 27 H -0.53 0.64 -0.09 -0.55 8.37 7.84 2d1pG1 LEU 27 HA -0.28 0.02 0.35 -0.75 4.35 3.69 2d1pG1 LEU 27 HB2 -0.75 -0.05 -0.02 -0.04 1.64 0.78 2d1pG1 LEU 27 HB3 -1.04 0.02 0.04 -0.04 1.64 0.62 2d1pG1 LEU 27 HG -0.36 0.19 0.04 -0.04 1.64 1.46 2d1pG1 LEU 27 HD13 -0.17 0.01 -0.57 -0.04 0.93 0.16 2d1pG1 LEU 27 HD23 -0.54 -0.04 -0.16 -0.04 0.89 0.11 2d1pG1 ILE 28 H -0.26 0.47 -0.28 -0.55 8.25 7.62 2d1pG1 ILE 28 HA -0.13 0.20 0.43 -0.75 4.18 3.93 2d1pG1 ILE 28 HB -0.30 0.07 0.17 -0.04 1.89 1.79 2d1pG1 ILE 28 HG12 -0.17 -0.03 0.04 -0.04 1.49 1.29 2d1pG1 ILE 28 HG13 -0.20 0.05 0.04 -0.04 1.21 1.05 2d1pG1 ILE 28 HG23 -0.42 -0.01 -0.11 -0.04 0.93 0.35 2d1pG1 ILE 28 HD13 -0.38 -0.03 -0.04 -0.04 0.88 0.38 2d1pG1 ALA 29 H -0.17 0.57 -0.10 -0.55 8.40 8.15 2d1pG1 ALA 29 HA -0.08 0.01 0.45 -0.75 4.34 3.96 2d1pG1 ALA 29 HB3 -0.09 -0.00 0.12 -0.04 1.41 1.39 2d1pG1 ASP 30 H -0.11 0.44 -0.31 -0.55 8.40 7.87 2d1pG1 ASP 30 HA -0.08 0.06 0.51 -0.75 4.63 4.36 2d1pG1 ASP 30 HB2 -0.05 -0.01 0.08 -0.04 2.71 2.69 2d1pG1 ASP 30 HB3 0.04 0.01 0.10 -0.04 2.70 2.81 2d1pG1 GLY 31 H -0.11 0.40 -0.78 -0.55 8.43 7.39 2d1pG1 GLY 31 HA2 -0.10 0.02 0.31 -0.51 4.01 3.74 2d1pG1 GLY 31 HA3 -0.17 0.01 0.44 -0.51 4.01 3.77 2d1pG1 HIS 32 H -0.13 0.37 -0.22 -0.55 8.41 7.88 2d1pG1 HIS 32 HA 0.05 0.04 0.69 -0.75 4.63 4.66 2d1pG1 HIS 32 HB2 -0.16 0.05 -0.07 -0.04 3.26 3.04 2d1pG1 HIS 32 HB3 0.19 0.02 0.07 -0.04 3.20 3.43 2d1pG1 HIS 32 HD2 -0.16 -0.01 0.00 -0.04 6.97 6.77 2d1pG1 HIS 32 HE1 0.11 0.21 0.08 -0.04 7.75 8.11 2d1pG1 GLU 33 H 0.24 0.60 0.28 -0.55 8.60 9.17 2d1pG1 GLU 33 HA 0.06 0.20 0.89 -0.75 4.29 4.69 2d1pG1 GLU 33 HB2 0.07 0.07 -0.01 -0.04 2.09 2.17 2d1pG1 GLU 33 HB3 0.11 0.00 0.13 -0.04 1.99 2.19 2d1pG1 GLU 33 HG2 0.09 -0.13 -0.40 -0.04 2.34 1.85 2d1pG1 GLU 33 HG3 0.06 0.09 -0.11 -0.04 2.34 2.33 2d1pG1 LEU 34 H 0.05 0.28 0.05 -0.55 8.37 8.20 2d1pG1 LEU 34 HA 0.15 0.06 0.75 -0.75 4.35 4.55 2d1pG1 LEU 34 HB2 -0.00 0.02 -0.04 -0.04 1.64 1.58 2d1pG1 LEU 34 HB3 0.03 0.06 0.13 -0.04 1.64 1.81 2d1pG1 LEU 34 HG 0.09 -0.02 -0.27 -0.04 1.64 1.40 2d1pG1 LEU 34 HD13 0.14 0.02 -0.17 -0.04 0.93 0.88 2d1pG1 LEU 34 HD23 0.07 -0.01 -0.09 -0.04 0.89 0.82 2d1pG1 SER 35 H 0.12 0.47 0.27 -0.55 8.46 8.78 2d1pG1 SER 35 HA 0.07 0.05 0.40 -0.75 4.49 4.25 2d1pG1 SER 35 HB2 0.07 -0.04 0.12 -0.04 3.95 4.05 2d1pG1 SER 35 HB3 0.07 0.06 0.17 -0.04 3.93 4.18 2d1pG1 SER 36 H 0.09 0.28 0.15 -0.55 8.46 8.44 2d1pG1 SER 36 HA 0.07 0.19 0.50 -0.75 4.49 4.51 2d1pG1 SER 36 HB2 0.08 -0.00 0.07 -0.04 3.95 4.06 2d1pG1 SER 36 HB3 0.07 0.14 -0.17 -0.04 3.93 3.93 2d1pG1 VAL 37 H 0.05 0.69 0.31 -0.55 8.24 8.74 2d1pG1 VAL 37 HA -0.06 0.20 1.03 -0.75 4.13 4.55 2d1pG1 VAL 37 HB -0.10 -0.01 0.11 -0.04 2.12 2.08 2d1pG1 VAL 37 HG13 -0.92 -0.03 -0.19 -0.04 0.97 -0.21 2d1pG1 VAL 37 HG23 0.10 0.01 -0.18 -0.04 0.95 0.84 2d1pG1 PHE 38 H -0.01 0.75 0.35 -0.55 8.34 8.88 2d1pG1 PHE 38 HA 0.00 0.27 1.01 -0.75 4.62 5.15 2d1pG1 PHE 38 HB2 -0.04 0.03 -0.05 -0.04 3.15 3.04 2d1pG1 PHE 38 HB3 -0.06 -0.05 0.11 -0.04 3.06 3.01 2d1pG1 PHE 38 HD2 -0.01 -0.00 -0.29 -0.04 7.28 6.94 2d1pG1 PHE 38 HE2 -0.22 -0.03 -0.19 -0.04 7.38 6.91 2d1pG1 PHE 38 HZ -0.20 -0.11 -0.20 -0.04 7.32 6.76 2d1pG1 PHE 39 H -0.27 0.90 0.36 -0.55 8.34 8.78 2d1pG1 PHE 39 HA -0.05 0.21 0.94 -0.75 4.62 4.97 2d1pG1 PHE 39 HB2 -0.21 -0.06 0.03 -0.04 3.15 2.87 2d1pG1 PHE 39 HB3 -0.14 0.05 -0.39 -0.04 3.06 2.54 2d1pG1 PHE 39 HD2 -0.17 0.14 -0.12 -0.04 7.28 7.08 2d1pG1 PHE 39 HE2 -0.68 0.01 -0.09 -0.04 7.38 6.58 2d1pG1 PHE 39 HZ -2.11 0.03 -0.12 -0.04 7.32 5.09 2d1pG1 TYR 40 H 0.19 0.69 0.31 -0.55 8.29 8.93 2d1pG1 TYR 40 HA 0.03 0.06 0.82 -0.75 4.56 4.71 2d1pG1 TYR 40 HB2 0.50 0.01 -0.30 -0.04 3.06 3.22 2d1pG1 TYR 40 HB3 0.18 0.06 -0.07 -0.04 2.98 3.11 2d1pG1 TYR 40 HD2 0.10 0.04 0.08 -0.04 7.15 7.33 2d1pG1 TYR 40 HE2 0.05 -0.01 0.03 -0.04 6.85 6.88 2d1pG1 ARG 41 H -0.50 0.08 0.15 -0.55 8.46 7.64 2d1pG1 ARG 41 HA -0.29 0.09 0.34 -0.75 4.34 3.73 2d1pG1 ARG 41 HB2 -0.10 0.18 -0.00 -0.04 1.90 1.93 2d1pG1 ARG 41 HB3 -0.12 -0.06 0.30 -0.04 1.80 1.89 2d1pG1 ARG 41 HG2 -0.29 0.06 0.07 -0.04 1.67 1.46 2d1pG1 ARG 41 HG3 -0.84 -0.10 -0.00 -0.04 1.67 0.68 2d1pG1 ARG 41 HD2 -0.16 0.02 -0.03 -0.04 3.22 3.01 2d1pG1 ARG 41 HD3 -0.08 -0.01 -0.10 -0.04 3.22 2.99 2d1pG1 GLU 42 H -0.04 0.26 0.20 -0.55 8.60 8.48 2d1pG1 GLU 42 HA -0.19 0.11 0.32 -0.75 4.29 3.77 2d1pG1 GLU 42 HB2 0.16 -0.08 -0.04 -0.04 2.09 2.09 2d1pG1 GLU 42 HB3 0.25 0.03 0.11 -0.04 1.99 2.34 2d1pG1 GLU 42 HG2 0.05 0.24 0.21 -0.04 2.34 2.79 2d1pG1 GLU 42 HG3 0.09 -0.00 0.09 -0.04 2.34 2.47 2d1pG1 GLY 43 H 0.02 0.50 -0.80 -0.55 8.43 7.60 2d1pG1 GLY 43 HA2 0.17 0.36 0.04 -0.51 4.01 4.06 2d1pG1 GLY 43 HA3 0.15 0.22 0.06 -0.51 4.01 3.93 2d1pG1 VAL 44 H -0.11 0.49 -0.65 -0.55 8.24 7.41 2d1pG1 VAL 44 HA -0.13 0.07 0.20 -0.75 4.13 3.50 2d1pG1 VAL 44 HB -0.18 -0.03 -0.10 -0.04 2.12 1.77 2d1pG1 VAL 44 HG13 -0.05 -0.03 -0.21 -0.04 0.97 0.65 2d1pG1 VAL 44 HG23 -0.40 0.13 -0.24 -0.04 0.95 0.39 2d1pG1 TYR 45 H -0.12 0.41 -0.48 -0.55 8.29 7.55 2d1pG1 TYR 45 HA -0.08 0.13 0.36 -0.75 4.56 4.21 2d1pG1 TYR 45 HB2 0.02 -0.01 0.10 -0.04 3.06 3.12 2d1pG1 TYR 45 HB3 0.00 -0.04 0.13 -0.04 2.98 3.02 2d1pG1 TYR 45 HD2 -0.00 0.02 0.04 -0.04 7.15 7.16 2d1pG1 TYR 45 HE2 -0.00 0.13 0.04 -0.04 6.85 6.98 2d1pG1 ASN 46 H -0.04 0.46 -0.54 -0.55 8.53 7.87 2d1pG1 ASN 46 HA 0.07 -0.04 0.40 -0.75 4.76 4.44 2d1pG1 ASN 46 HB2 -0.38 0.21 -0.00 -0.04 2.88 2.67 2d1pG1 ASN 46 HB3 -0.21 -0.00 -0.00 -0.04 2.79 2.54 2d1pG1 ASN 46 HD21 0.32 0.18 -0.07 -0.04 7.03 7.42 2d1pG1 ASN 46 HD22 0.26 0.39 0.10 -0.04 7.74 8.44 2d1pG1 ALA 47 H -0.43 0.41 -0.61 -0.55 8.40 7.23 2d1pG1 ALA 47 HA -1.34 0.22 0.78 -0.75 4.34 3.24 2d1pG1 ALA 47 HB3 -0.97 0.01 0.00 -0.04 1.41 0.41 2d1pG1 ASN 48 H -0.16 0.45 -0.24 -0.55 8.53 8.03 2d1pG1 ASN 48 HA -0.09 0.16 0.70 -0.75 4.76 4.78 2d1pG1 ASN 48 HB2 0.04 0.01 0.15 -0.04 2.88 3.04 2d1pG1 ASN 48 HB3 -0.00 0.02 0.25 -0.04 2.79 3.02 2d1pG1 ASN 48 HD21 0.00 0.03 -0.02 -0.04 7.03 7.01 2d1pG1 ASN 48 HD22 0.05 0.01 0.03 -0.04 7.74 7.78 2d1pG1 GLN 49 H -0.06 0.87 0.37 -0.55 8.47 9.10 2d1pG1 GLN 49 HA -0.03 0.04 0.33 -0.75 4.36 3.94 2d1pG1 GLN 49 HB2 -0.02 -0.02 -0.28 -0.04 2.15 1.79 2d1pG1 GLN 49 HB3 -0.02 -0.03 -0.04 -0.04 2.02 1.89 2d1pG1 GLN 49 HG2 -0.01 0.05 -0.03 -0.04 2.40 2.36 2d1pG1 GLN 49 HG3 0.00 -0.06 0.00 -0.04 2.39 2.29 2d1pG1 GLN 49 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.88 2d1pG1 GLN 49 HE22 -0.01 0.02 -0.08 -0.04 7.69 7.58 2d1pG1 LEU 50 H -0.03 0.04 -0.30 -0.55 8.37 7.54 2d1pG1 LEU 50 HA -0.02 0.16 0.48 -0.75 4.35 4.21 2d1pG1 LEU 50 HB2 -0.02 -0.01 -0.02 -0.04 1.64 1.55 2d1pG1 LEU 50 HB3 -0.02 0.02 0.08 -0.04 1.64 1.68 2d1pG1 LEU 50 HG -0.02 -0.08 0.03 -0.04 1.64 1.53 2d1pG1 LEU 50 HD13 -0.01 0.01 -0.02 -0.04 0.93 0.86 2d1pG1 LEU 50 HD23 -0.02 0.02 -0.07 -0.04 0.89 0.79 2d1pG1 THR 51 H -0.03 0.37 -0.41 -0.55 8.28 7.67 2d1pG1 THR 51 HA -0.03 -0.06 0.37 -0.75 4.39 3.91 2d1pG1 THR 51 HB -0.02 -0.00 0.11 -0.04 4.32 4.37 2d1pG1 THR 51 HG23 -0.01 -0.04 -0.09 -0.04 1.22 1.05 2d1pG1 SER 52 H -0.06 0.05 0.11 -0.55 8.46 8.02 2d1pG1 SER 52 HA -0.05 0.27 1.07 -0.75 4.49 5.02 2d1pG1 SER 52 HB2 -0.05 -0.08 0.20 -0.04 3.95 3.97 2d1pG1 SER 52 HB3 -0.05 0.00 0.08 -0.04 3.93 3.92 2d1pG1 PRO 53 HA -0.13 -0.00 0.44 -0.51 4.44 4.25 2d1pG1 PRO 53 HB2 -0.05 0.12 -0.11 -0.04 2.28 2.19 2d1pG1 PRO 53 HB3 -0.06 -0.05 0.00 -0.04 2.02 1.87 2d1pG1 PRO 53 HG2 -0.08 0.13 -0.09 -0.04 2.03 1.96 2d1pG1 PRO 53 HG3 -0.10 -0.11 -0.05 -0.04 2.03 1.73 2d1pG1 PRO 53 HD2 -0.06 0.25 0.09 -0.04 3.68 3.91 2d1pG1 PRO 53 HD3 -0.06 -0.02 -0.17 -0.04 3.65 3.36 2d1pG1 ALA 54 H -0.08 0.01 0.13 -0.55 8.40 7.92 2d1pG1 ALA 54 HA -0.04 0.16 0.51 -0.75 4.34 4.21 2d1pG1 ALA 54 HB3 -0.04 -0.01 0.10 -0.04 1.41 1.42 2d1pG1 SER 55 H -0.02 0.13 0.15 -0.55 8.46 8.17 2d1pG1 SER 55 HA -0.02 0.14 0.37 -0.75 4.49 4.22 2d1pG1 SER 55 HB2 -0.01 -0.07 0.13 -0.04 3.95 3.96 2d1pG1 SER 55 HB3 -0.01 0.04 -0.03 -0.04 3.93 3.90 2d1pG1 ASP 56 H -0.01 -0.00 -0.25 -0.55 8.40 7.59 2d1pG1 ASP 56 HA 0.01 0.21 0.63 -0.75 4.63 4.73 2d1pG1 ASP 56 HB2 0.01 0.02 0.13 -0.04 2.71 2.84 2d1pG1 ASP 56 HB3 0.00 -0.00 0.02 -0.04 2.70 2.68 2d1pG1 GLU 57 H -0.00 0.54 -0.53 -0.55 8.60 8.07 2d1pG1 GLU 57 HA 0.06 0.13 0.87 -0.75 4.29 4.60 2d1pG1 GLU 57 HB2 -0.02 0.02 0.03 -0.04 2.09 2.08 2d1pG1 GLU 57 HB3 0.05 0.01 0.04 -0.04 1.99 2.05 2d1pG1 GLU 57 HG2 0.03 0.09 -0.13 -0.04 2.34 2.29 2d1pG1 GLU 57 HG3 -0.01 -0.14 -0.21 -0.04 2.34 1.95 2d1pG1 PHE 58 H 0.20 0.09 0.10 -0.55 8.34 8.18 2d1pG1 PHE 58 HA -0.05 0.08 0.37 -0.75 4.62 4.27 2d1pG1 PHE 58 HB2 -0.03 0.05 0.10 -0.04 3.15 3.22 2d1pG1 PHE 58 HB3 -0.04 -0.05 0.11 -0.04 3.06 3.04 2d1pG1 PHE 58 HD2 -0.12 -0.01 -0.07 -0.04 7.28 7.05 2d1pG1 PHE 58 HE2 -0.44 0.02 -0.07 -0.04 7.38 6.85 2d1pG1 PHE 58 HZ -0.63 0.04 -0.07 -0.04 7.32 6.61 2d1pG1 ASP 59 H -0.60 0.20 0.11 -0.55 8.40 7.56 2d1pG1 ASP 59 HA -0.22 0.14 0.68 -0.75 4.63 4.48 2d1pG1 ASP 59 HB2 -0.20 0.19 0.11 -0.04 2.71 2.77 2d1pG1 ASP 59 HB3 -0.33 -0.03 0.24 -0.04 2.70 2.53 2d1pG1 LEU 60 H -0.22 0.39 -0.02 -0.55 8.37 7.96 2d1pG1 LEU 60 HA -0.65 0.06 0.31 -0.75 4.35 3.33 2d1pG1 LEU 60 HB2 0.05 0.07 0.06 -0.04 1.64 1.78 2d1pG1 LEU 60 HB3 0.05 -0.01 0.10 -0.04 1.64 1.73 2d1pG1 LEU 60 HG 0.09 0.00 -0.17 -0.04 1.64 1.53 2d1pG1 LEU 60 HD13 -0.55 0.00 -0.01 -0.04 0.93 0.33 2d1pG1 LEU 60 HD23 0.26 -0.01 -0.10 -0.04 0.89 1.00 2d1pG1 VAL 61 H -0.03 0.13 -0.11 -0.55 8.24 7.68 2d1pG1 VAL 61 HA 0.35 0.17 0.44 -0.75 4.13 4.34 2d1pG1 VAL 61 HB 0.00 -0.01 0.06 -0.04 2.12 2.13 2d1pG1 VAL 61 HG13 0.05 0.06 -0.19 -0.04 0.97 0.85 2d1pG1 VAL 61 HG23 0.05 0.05 0.05 -0.04 0.95 1.05 2d1pG1 ARG 62 H -0.11 0.09 -0.27 -0.55 8.46 7.63 2d1pG1 ARG 62 HA 0.00 0.06 0.41 -0.75 4.34 4.06 2d1pG1 ARG 62 HB2 -0.08 0.02 0.10 -0.04 1.90 1.89 2d1pG1 ARG 62 HB3 -0.21 0.15 0.15 -0.04 1.80 1.86 2d1pG1 ARG 62 HG2 -0.11 0.00 -0.25 -0.04 1.67 1.27 2d1pG1 ARG 62 HG3 -0.05 -0.01 0.02 -0.04 1.67 1.59 2d1pG1 ARG 62 HD2 -0.07 0.02 0.02 -0.04 3.22 3.14 2d1pG1 ARG 62 HD3 -0.15 -0.01 0.03 -0.04 3.22 3.04 2d1pG1 ALA 63 H -0.36 0.37 -0.21 -0.55 8.40 7.65 2d1pG1 ALA 63 HA -0.14 0.02 0.39 -0.75 4.34 3.86 2d1pG1 ALA 63 HB3 -0.90 0.02 0.05 -0.04 1.41 0.54 2d1pG1 TRP 64 H -0.04 0.59 -0.08 -0.55 7.97 7.90 2d1pG1 TRP 64 HA 0.22 0.00 0.42 -0.75 4.62 4.51 2d1pG1 TRP 64 HB2 0.24 0.17 0.17 -0.04 3.23 3.77 2d1pG1 TRP 64 HB3 -0.04 -0.03 -0.06 -0.04 3.23 3.06 2d1pG1 TRP 64 HD1 0.17 0.03 -0.09 -0.04 7.22 7.30 2d1pG1 TRP 64 HE1 0.28 -0.09 -0.10 -0.04 10.20 10.24 2d1pG1 TRP 64 HE3 0.30 0.03 -0.02 -0.04 7.59 7.86 2d1pG1 TRP 64 HZ2 0.28 0.01 -0.00 -0.04 7.44 7.69 2d1pG1 TRP 64 HZ3 0.20 0.03 -0.10 -0.04 7.13 7.22 2d1pG1 TRP 64 HH2 0.12 -0.05 -0.30 -0.04 7.19 6.91 2d1pG1 GLN 65 H 0.24 0.52 -0.09 -0.55 8.47 8.60 2d1pG1 GLN 65 HA 0.01 0.02 0.40 -0.75 4.36 4.04 2d1pG1 GLN 65 HB2 0.14 0.05 0.14 -0.04 2.15 2.44 2d1pG1 GLN 65 HB3 0.08 0.12 0.21 -0.04 2.02 2.40 2d1pG1 GLN 65 HG2 0.04 -0.03 -0.31 -0.04 2.40 2.06 2d1pG1 GLN 65 HG3 0.04 0.01 0.02 -0.04 2.39 2.42 2d1pG1 GLN 65 HE21 0.02 -0.05 0.02 -0.04 6.97 6.92 2d1pG1 GLN 65 HE22 0.03 0.06 0.06 -0.04 7.69 7.79 2d1pG1 GLN 66 H 0.07 0.58 -0.19 -0.55 8.47 8.39 2d1pG1 GLN 66 HA 0.05 -0.03 0.40 -0.75 4.36 4.03 2d1pG1 GLN 66 HB2 0.03 0.04 0.11 -0.04 2.15 2.29 2d1pG1 GLN 66 HB3 0.09 0.17 0.16 -0.04 2.02 2.39 2d1pG1 GLN 66 HG2 0.08 -0.00 -0.13 -0.04 2.40 2.31 2d1pG1 GLN 66 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 2d1pG1 GLN 66 HE21 0.11 -0.03 -0.03 -0.04 6.97 6.97 2d1pG1 GLN 66 HE22 0.12 0.02 -0.06 -0.04 7.69 7.74 2d1pG1 LEU 67 H 0.21 0.50 -0.24 -0.55 8.37 8.29 2d1pG1 LEU 67 HA 0.26 -0.00 0.45 -0.75 4.35 4.30 2d1pG1 LEU 67 HB2 0.36 0.00 0.11 -0.04 1.64 2.07 2d1pG1 LEU 67 HB3 0.38 0.18 0.17 -0.04 1.64 2.33 2d1pG1 LEU 67 HG 0.22 -0.02 -0.17 -0.04 1.64 1.63 2d1pG1 LEU 67 HD13 0.08 -0.01 -0.02 -0.04 0.93 0.94 2d1pG1 LEU 67 HD23 0.41 -0.02 -0.08 -0.04 0.89 1.16 2d1pG1 ASN 68 H 0.11 0.51 -0.12 -0.55 8.53 8.49 2d1pG1 ASN 68 HA 0.07 0.05 0.49 -0.75 4.76 4.61 2d1pG1 ASN 68 HB2 -0.04 0.02 0.13 -0.04 2.88 2.94 2d1pG1 ASN 68 HB3 -0.01 0.10 0.25 -0.04 2.79 3.09 2d1pG1 ASN 68 HD21 -0.00 -0.14 -0.09 -0.04 7.03 6.76 2d1pG1 ASN 68 HD22 -0.00 0.60 0.00 -0.04 7.74 8.30 2d1pG1 ALA 69 H 0.04 0.58 0.00 -0.55 8.40 8.48 2d1pG1 ALA 69 HA 0.01 0.02 0.41 -0.75 4.34 4.03 2d1pG1 ALA 69 HB3 0.01 -0.01 0.08 -0.04 1.41 1.45 2d1pG1 GLN 70 H -0.00 0.53 -0.13 -0.55 8.47 8.32 2d1pG1 GLN 70 HA -0.12 0.10 0.67 -0.75 4.36 4.27 2d1pG1 GLN 70 HB2 -0.10 -0.07 0.09 -0.04 2.15 2.02 2d1pG1 GLN 70 HB3 -0.15 0.11 0.14 -0.04 2.02 2.08 2d1pG1 GLN 70 HG2 -1.12 0.04 -0.26 -0.04 2.40 1.02 2d1pG1 GLN 70 HG3 -0.28 -0.03 0.06 -0.04 2.39 2.10 2d1pG1 GLN 70 HE21 0.03 -0.04 -0.02 -0.04 6.97 6.89 2d1pG1 GLN 70 HE22 -0.14 0.01 -0.02 -0.04 7.69 7.50 2d1pG1 HIS 71 H 0.05 0.46 -0.03 -0.55 8.41 8.33 2d1pG1 HIS 71 HA 0.02 0.22 0.99 -0.75 4.63 5.10 2d1pG1 HIS 71 HB2 0.04 0.09 0.12 -0.04 3.26 3.47 2d1pG1 HIS 71 HB3 0.02 -0.03 0.16 -0.04 3.20 3.31 2d1pG1 HIS 71 HD2 -0.00 0.03 0.01 -0.04 6.97 6.97 2d1pG1 HIS 71 HE1 -0.01 -0.05 -0.05 -0.04 7.75 7.60 2d1pG1 GLY 72 H 0.05 0.34 -0.14 -0.55 8.43 8.14 2d1pG1 GLY 72 HA2 0.04 0.09 0.33 -0.51 4.01 3.96 2d1pG1 GLY 72 HA3 0.05 -0.01 0.37 -0.51 4.01 3.91 2d1pG1 VAL 73 H 0.11 0.08 -0.31 -0.55 8.24 7.57 2d1pG1 VAL 73 HA 0.07 0.21 0.49 -0.75 4.13 4.16 2d1pG1 VAL 73 HB 0.13 -0.09 -0.13 -0.04 2.12 1.99 2d1pG1 VAL 73 HG13 0.10 0.03 -0.33 -0.04 0.97 0.73 2d1pG1 VAL 73 HG23 0.10 0.04 -0.07 -0.04 0.95 0.98 2d1pG1 ALA 74 H 0.05 0.36 0.28 -0.55 8.40 8.55 2d1pG1 ALA 74 HA 0.01 0.07 0.51 -0.75 4.34 4.18 2d1pG1 ALA 74 HB3 0.04 0.00 0.14 -0.04 1.41 1.56 2d1pG1 LEU 75 H -0.05 0.26 0.20 -0.55 8.37 8.23 2d1pG1 LEU 75 HA 0.09 0.17 0.91 -0.75 4.35 4.76 2d1pG1 LEU 75 HB2 -0.50 0.02 0.32 -0.04 1.64 1.43 2d1pG1 LEU 75 HB3 -0.63 -0.07 0.01 -0.04 1.64 0.90 2d1pG1 LEU 75 HG -0.16 0.20 -0.03 -0.04 1.64 1.60 2d1pG1 LEU 75 HD13 -0.83 0.04 -0.26 -0.04 0.93 -0.17 2d1pG1 LEU 75 HD23 0.07 -0.01 -0.17 -0.04 0.89 0.73 2d1pG1 ASN 76 H 0.09 0.58 0.21 -0.55 8.53 8.87 2d1pG1 ASN 76 HA 0.02 0.30 0.92 -0.75 4.76 5.24 2d1pG1 ASN 76 HB2 0.11 -0.02 0.07 -0.04 2.88 3.00 2d1pG1 ASN 76 HB3 0.06 -0.07 -0.09 -0.04 2.79 2.65 2d1pG1 ASN 76 HD21 0.09 0.06 -0.10 -0.04 7.03 7.04 2d1pG1 ASN 76 HD22 0.18 -0.03 -0.14 -0.04 7.74 7.71 2d1pG1 ILE 77 H -0.05 0.72 0.31 -0.55 8.25 8.69 2d1pG1 ILE 77 HA -0.23 0.25 1.04 -0.75 4.18 4.48 2d1pG1 ILE 77 HB -0.07 -0.08 -0.03 -0.04 1.89 1.67 2d1pG1 ILE 77 HG12 -0.25 0.01 -0.14 -0.04 1.49 1.06 2d1pG1 ILE 77 HG13 -0.10 0.04 -0.29 -0.04 1.21 0.83 2d1pG1 ILE 77 HG23 -0.12 0.02 -0.17 -0.04 0.93 0.62 2d1pG1 ILE 77 HD13 0.27 -0.05 -0.23 -0.04 0.88 0.83 2d1pG1 CYS 78 H -0.26 0.57 0.25 -0.55 8.50 8.51 2d1pG1 CYS 78 HA 0.04 0.24 0.52 -0.75 4.58 4.62 2d1pG1 CYS 78 HB2 0.12 0.08 0.11 -0.04 2.97 3.25 2d1pG1 CYS 78 HB3 0.29 -0.01 0.29 -0.04 2.97 3.50 2d1pG1 VAL 79 H 0.03 0.63 0.46 -0.55 8.24 8.81 2d1pG1 VAL 79 HA -0.01 0.10 0.39 -0.75 4.13 3.86 2d1pG1 VAL 79 HB 0.02 -0.04 0.11 -0.04 2.12 2.17 2d1pG1 VAL 79 HG13 0.01 0.01 -0.03 -0.04 0.97 0.91 2d1pG1 VAL 79 HG23 0.01 0.07 0.09 -0.04 0.95 1.08 2d1pG1 ALA 80 H 0.05 0.08 -0.04 -0.55 8.40 7.94 2d1pG1 ALA 80 HA 0.03 0.13 0.46 -0.75 4.34 4.21 2d1pG1 ALA 80 HB3 0.06 0.02 0.08 -0.04 1.41 1.53 2d1pG1 ALA 81 H 0.13 0.04 -0.17 -0.55 8.40 7.85 2d1pG1 ALA 81 HA 0.01 0.10 0.42 -0.75 4.34 4.12 2d1pG1 ALA 81 HB3 0.11 0.03 0.12 -0.04 1.41 1.63 2d1pG1 ALA 82 H -0.00 0.43 -0.24 -0.55 8.40 8.04 2d1pG1 ALA 82 HA -0.12 0.01 0.34 -0.75 4.34 3.81 2d1pG1 ALA 82 HB3 -0.07 0.04 0.05 -0.04 1.41 1.39 2d1pG1 LEU 83 H -0.01 0.57 -0.00 -0.55 8.37 8.37 2d1pG1 LEU 83 HA -0.01 0.00 0.34 -0.75 4.35 3.92 2d1pG1 LEU 83 HB2 0.00 0.08 0.22 -0.04 1.64 1.90 2d1pG1 LEU 83 HB3 0.00 0.03 -0.06 -0.04 1.64 1.57 2d1pG1 LEU 83 HG -0.00 0.01 -0.00 -0.04 1.64 1.60 2d1pG1 LEU 83 HD13 -0.01 0.03 0.05 -0.04 0.93 0.96 2d1pG1 LEU 83 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 2d1pG1 ARG 84 H -0.01 0.46 -0.19 -0.55 8.46 8.16 2d1pG1 ARG 84 HA -0.00 0.04 0.39 -0.75 4.34 4.02 2d1pG1 ARG 84 HB2 -0.02 0.07 0.08 -0.04 1.90 1.98 2d1pG1 ARG 84 HB3 -0.01 -0.03 0.05 -0.04 1.80 1.77 2d1pG1 ARG 84 HG2 0.00 -0.01 0.04 -0.04 1.67 1.66 2d1pG1 ARG 84 HG3 0.01 0.17 0.08 -0.04 1.67 1.89 2d1pG1 ARG 84 HD2 -0.00 0.01 0.01 -0.04 3.22 3.19 2d1pG1 ARG 84 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 2d1pG1 ARG 85 H -0.05 0.28 -0.66 -0.55 8.46 7.48 2d1pG1 ARG 85 HA 0.03 0.17 0.85 -0.75 4.34 4.63 2d1pG1 ARG 85 HB2 -0.26 0.06 0.03 -0.04 1.90 1.69 2d1pG1 ARG 85 HB3 -0.32 -0.08 0.09 -0.04 1.80 1.45 2d1pG1 ARG 85 HG2 -0.04 0.01 -0.08 -0.04 1.67 1.52 2d1pG1 ARG 85 HG3 -0.11 0.01 -0.20 -0.04 1.67 1.33 2d1pG1 ARG 85 HD2 -0.36 0.04 -0.18 -0.04 3.22 2.68 2d1pG1 ARG 85 HD3 -0.76 -0.06 -0.10 -0.04 3.22 2.26 2d1pG1 GLY 86 H -0.00 0.44 -0.27 -0.55 8.43 8.05 2d1pG1 GLY 86 HA2 0.01 0.01 0.25 -0.51 4.01 3.78 2d1pG1 GLY 86 HA3 0.04 0.04 0.37 -0.51 4.01 3.95 2d1pG1 VAL 87 H -0.03 0.65 -0.19 -0.55 8.24 8.13 2d1pG1 VAL 87 HA -0.02 0.12 0.74 -0.75 4.13 4.21 2d1pG1 VAL 87 HB -0.10 -0.10 -0.01 -0.04 2.12 1.88 2d1pG1 VAL 87 HG13 -0.12 -0.00 -0.27 -0.04 0.97 0.54 2d1pG1 VAL 87 HG23 -0.03 0.05 -0.33 -0.04 0.95 0.60 2d1pG1 VAL 88 H -0.02 0.19 0.01 -0.55 8.24 7.87 2d1pG1 VAL 88 HA -0.02 0.17 0.87 -0.75 4.13 4.40 2d1pG1 VAL 88 HB -0.01 -0.05 -0.01 -0.04 2.12 2.00 2d1pG1 VAL 88 HG13 -0.01 0.02 -0.32 -0.04 0.97 0.62 2d1pG1 VAL 88 HG23 -0.01 0.01 -0.10 -0.04 0.95 0.81 2d1pG1 ASP 89 H -0.01 0.11 0.15 -0.55 8.40 8.10 2d1pG1 ASP 89 HA -0.01 0.15 0.79 -0.75 4.63 4.80 2d1pG1 ASP 89 HB2 0.00 0.06 0.20 -0.04 2.71 2.93 2d1pG1 ASP 89 HB3 -0.01 0.09 0.10 -0.04 2.70 2.85 2d1pG1 GLU 90 H -0.00 0.22 0.16 -0.55 8.60 8.44 2d1pG1 GLU 90 HA -0.00 0.14 0.31 -0.75 4.29 3.98 2d1pG1 GLU 90 HB2 0.00 0.05 0.13 -0.04 2.09 2.22 2d1pG1 GLU 90 HB3 0.00 -0.02 0.12 -0.04 1.99 2.05 2d1pG1 GLU 90 HG2 0.00 0.01 -0.19 -0.04 2.34 2.12 2d1pG1 GLU 90 HG3 -0.00 0.05 0.00 -0.04 2.34 2.35 2d1pG1 THR 91 H 0.00 0.07 -0.10 -0.55 8.28 7.71 2d1pG1 THR 91 HA 0.00 0.15 0.40 -0.75 4.39 4.19 2d1pG1 THR 91 HB 0.00 -0.09 0.09 -0.04 4.32 4.28 2d1pG1 THR 91 HG23 0.00 0.03 -0.10 -0.04 1.22 1.11 2d1pG1 GLU 92 H -0.00 -0.00 -0.17 -0.55 8.60 7.88 2d1pG1 GLU 92 HA 0.00 0.08 0.37 -0.75 4.29 3.98 2d1pG1 GLU 92 HB2 -0.00 -0.11 0.13 -0.04 2.09 2.06 2d1pG1 GLU 92 HB3 -0.00 0.09 -0.03 -0.04 1.99 2.01 2d1pG1 GLU 92 HG2 0.00 -0.06 0.06 -0.04 2.34 2.29 2d1pG1 GLU 92 HG3 -0.00 0.00 0.06 -0.04 2.34 2.36 2d1pG1 ALA 93 H -0.00 0.47 -0.31 -0.55 8.40 8.02 2d1pG1 ALA 93 HA -0.00 -0.01 0.34 -0.75 4.34 3.92 2d1pG1 ALA 93 HB3 -0.00 0.04 -0.09 -0.04 1.41 1.32 2d1pG1 GLY 94 H 0.00 0.48 -0.18 -0.55 8.43 8.19 2d1pG1 GLY 94 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 2d1pG1 GLY 94 HA3 0.00 0.02 0.33 -0.51 4.01 3.85 2d1pG1 ARG 95 H 0.00 0.45 -0.03 -0.55 8.46 8.33 2d1pG1 ARG 95 HA 0.00 0.06 0.45 -0.75 4.34 4.10 2d1pG1 ARG 95 HB2 0.00 0.01 0.09 -0.04 1.90 1.96 2d1pG1 ARG 95 HB3 0.00 -0.03 0.08 -0.04 1.80 1.81 2d1pG1 ARG 95 HG2 0.00 -0.01 0.00 -0.04 1.67 1.62 2d1pG1 ARG 95 HG3 0.00 0.10 0.03 -0.04 1.67 1.76 2d1pG1 ARG 95 HD2 0.00 0.02 0.01 -0.04 3.22 3.21 2d1pG1 ARG 95 HD3 0.00 -0.01 -0.01 -0.04 3.22 3.16 2d1pG1 LEU 96 H 0.00 0.41 -0.33 -0.55 8.37 7.90 2d1pG1 LEU 96 HA 0.00 0.08 0.62 -0.75 4.35 4.31 2d1pG1 LEU 96 HB2 0.00 0.01 0.08 -0.04 1.64 1.69 2d1pG1 LEU 96 HB3 0.00 -0.05 0.09 -0.04 1.64 1.64 2d1pG1 LEU 96 HG 0.00 0.07 0.02 -0.04 1.64 1.69 2d1pG1 LEU 96 HD13 0.00 -0.05 -0.10 -0.04 0.93 0.74 2d1pG1 LEU 96 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 2d1pG1 GLY 97 H 0.00 0.33 -0.40 -0.55 8.43 7.82 2d1pG1 GLY 97 HA2 0.00 0.04 0.29 -0.51 4.01 3.84 2d1pG1 GLY 97 HA3 0.00 0.01 0.48 -0.51 4.01 3.99 2d1pG1 LEU 98 H 0.00 0.59 0.03 -0.55 8.37 8.44 2d1pG1 LEU 98 HA 0.00 0.09 0.64 -0.75 4.35 4.33 2d1pG1 LEU 98 HB2 -0.00 -0.05 0.08 -0.04 1.64 1.63 2d1pG1 LEU 98 HB3 -0.00 -0.07 0.07 -0.04 1.64 1.59 2d1pG1 LEU 98 HG 0.00 0.02 -0.12 -0.04 1.64 1.51 2d1pG1 LEU 98 HD13 -0.00 -0.03 -0.05 -0.04 0.93 0.81 2d1pG1 LEU 98 HD23 0.00 0.02 -0.08 -0.04 0.89 0.78 2d1pG1 ALA 99 H -0.00 0.11 0.15 -0.55 8.40 8.11 2d1pG1 ALA 99 HA -0.00 0.13 0.40 -0.75 4.34 4.11 2d1pG1 ALA 99 HB3 -0.00 -0.00 0.08 -0.04 1.41 1.45 2d1pG1 SER 100 H -0.00 0.12 -0.16 -0.55 8.46 7.87 2d1pG1 SER 100 HA -0.00 0.15 0.56 -0.75 4.49 4.44 2d1pG1 SER 100 HB2 -0.00 -0.01 0.14 -0.04 3.95 4.04 2d1pG1 SER 100 HB3 -0.00 0.10 -0.17 -0.04 3.93 3.81 2d1pG1 SER 101 H -0.01 0.27 0.17 -0.55 8.46 8.35 2d1pG1 SER 101 HA -0.01 0.16 0.67 -0.75 4.49 4.56 2d1pG1 SER 101 HB2 -0.01 0.05 -0.09 -0.04 3.95 3.86 2d1pG1 SER 101 HB3 -0.01 0.08 -0.51 -0.04 3.93 3.46 2d1pG1 ASN 102 H -0.02 0.46 0.28 -0.55 8.53 8.71 2d1pG1 ASN 102 HA -0.02 0.21 0.73 -0.75 4.76 4.93 2d1pG1 ASN 102 HB2 -0.02 -0.18 0.23 -0.04 2.88 2.86 2d1pG1 ASN 102 HB3 -0.01 0.13 -0.17 -0.04 2.79 2.69 2d1pG1 ASN 102 HD21 0.01 0.46 0.23 -0.04 7.03 7.68 2d1pG1 ASN 102 HD22 -0.00 -0.10 0.07 -0.04 7.74 7.66 2d1pG1 LEU 103 H -0.02 0.10 0.14 -0.55 8.37 8.03 2d1pG1 LEU 103 HA -0.09 0.20 0.58 -0.75 4.35 4.29 2d1pG1 LEU 103 HB2 -0.03 -0.10 -0.24 -0.04 1.64 1.23 2d1pG1 LEU 103 HB3 -0.01 -0.10 0.10 -0.04 1.64 1.58 2d1pG1 LEU 103 HG 0.02 0.24 -0.34 -0.04 1.64 1.52 2d1pG1 LEU 103 HD13 -0.09 0.01 -0.09 -0.04 0.93 0.71 2d1pG1 LEU 103 HD23 0.01 -0.02 -0.06 -0.04 0.89 0.78 2d1pG1 GLN 104 H -0.15 0.67 0.34 -0.55 8.47 8.79 2d1pG1 GLN 104 HA 0.02 -0.00 0.43 -0.75 4.36 4.05 2d1pG1 GLN 104 HB2 -0.06 -0.01 -0.16 -0.04 2.15 1.88 2d1pG1 GLN 104 HB3 -0.13 -0.07 0.09 -0.04 2.02 1.87 2d1pG1 GLN 104 HG2 0.28 0.02 -0.09 -0.04 2.40 2.56 2d1pG1 GLN 104 HG3 0.32 0.22 -0.32 -0.04 2.39 2.57 2d1pG1 GLN 104 HE21 0.05 -0.05 0.06 -0.04 6.97 6.99 2d1pG1 GLN 104 HE22 0.10 0.39 0.09 -0.04 7.69 8.24 2d1pG1 GLN 105 H 0.06 0.11 0.20 -0.55 8.47 8.29 2d1pG1 GLN 105 HA 0.06 0.01 0.49 -0.75 4.36 4.17 2d1pG1 GLN 105 HB2 0.03 0.01 0.14 -0.04 2.15 2.29 2d1pG1 GLN 105 HB3 0.04 -0.01 0.20 -0.04 2.02 2.21 2d1pG1 GLN 105 HG2 0.03 0.01 -0.01 -0.04 2.40 2.38 2d1pG1 GLN 105 HG3 0.04 0.02 -0.31 -0.04 2.39 2.10 2d1pG1 GLN 105 HE21 0.02 0.01 -0.03 -0.04 6.97 6.92 2d1pG1 GLN 105 HE22 0.02 0.03 -0.12 -0.04 7.69 7.58 2d1pG1 GLY 106 H 0.05 0.14 0.19 -0.55 8.43 8.27 2d1pG1 GLY 106 HA2 -0.01 0.01 0.34 -0.51 4.01 3.84 2d1pG1 GLY 106 HA3 -0.02 0.19 0.85 -0.51 4.01 4.52 2d1pG1 PHE 107 H 0.22 0.40 -0.04 -0.55 8.34 8.37 2d1pG1 PHE 107 HA -0.06 0.20 0.86 -0.75 4.62 4.87 2d1pG1 PHE 107 HB2 -0.09 0.15 0.07 -0.04 3.15 3.24 2d1pG1 PHE 107 HB3 -0.15 -0.09 -0.08 -0.04 3.06 2.71 2d1pG1 PHE 107 HD2 -0.26 0.04 -0.23 -0.04 7.28 6.79 2d1pG1 PHE 107 HE2 -1.01 -0.00 -0.13 -0.04 7.38 6.20 2d1pG1 PHE 107 HZ -0.31 -0.02 -0.09 -0.04 7.32 6.86 2d1pG1 THR 108 H 0.06 0.96 0.41 -0.55 8.28 9.16 2d1pG1 THR 108 HA 0.04 0.12 1.05 -0.75 4.39 4.85 2d1pG1 THR 108 HB 0.03 -0.05 0.06 -0.04 4.32 4.32 2d1pG1 THR 108 HG23 0.03 0.04 -0.07 -0.04 1.22 1.18 2d1pG1 LEU 109 H 0.02 0.12 0.16 -0.55 8.37 8.13 2d1pG1 LEU 109 HA -0.01 0.14 0.60 -0.75 4.35 4.33 2d1pG1 LEU 109 HB2 0.01 -0.01 0.21 -0.04 1.64 1.81 2d1pG1 LEU 109 HB3 0.01 -0.01 0.03 -0.04 1.64 1.63 2d1pG1 LEU 109 HG -0.01 -0.01 0.08 -0.04 1.64 1.66 2d1pG1 LEU 109 HD13 -0.03 0.04 -0.07 -0.04 0.93 0.83 2d1pG1 LEU 109 HD23 -0.00 -0.03 0.07 -0.04 0.89 0.88 2d1pG1 SER 110 H -0.00 0.65 0.47 -0.55 8.46 9.04 2d1pG1 SER 110 HA 0.04 0.11 0.59 -0.75 4.49 4.48 2d1pG1 SER 110 HB2 0.09 -0.11 0.13 -0.04 3.95 4.02 2d1pG1 SER 110 HB3 0.05 0.18 -0.16 -0.04 3.93 3.96 2d1pG1 GLY 111 H 0.06 0.18 0.18 -0.55 8.43 8.30 2d1pG1 GLY 111 HA2 0.05 0.11 0.78 -0.51 4.01 4.45 2d1pG1 GLY 111 HA3 0.03 0.08 0.42 -0.51 4.01 4.03 2d1pG1 LEU 112 H -0.00 0.23 0.21 -0.55 8.37 8.25 2d1pG1 LEU 112 HA -0.14 0.12 0.49 -0.75 4.35 4.07 2d1pG1 LEU 112 HB2 -0.08 0.05 0.13 -0.04 1.64 1.70 2d1pG1 LEU 112 HB3 -0.19 0.07 0.09 -0.04 1.64 1.57 2d1pG1 LEU 112 HG -0.09 -0.10 0.08 -0.04 1.64 1.49 2d1pG1 LEU 112 HD13 -0.04 0.03 0.04 -0.04 0.93 0.92 2d1pG1 LEU 112 HD23 -0.74 0.02 0.03 -0.04 0.89 0.15 2d1pG1 GLY 113 H -0.03 0.04 -0.33 -0.55 8.43 7.56 2d1pG1 GLY 113 HA2 -0.07 0.12 0.38 -0.51 4.01 3.94 2d1pG1 GLY 113 HA3 -0.03 0.11 0.25 -0.51 4.01 3.83 2d1pG1 ALA 114 H 0.01 0.30 -0.39 -0.55 8.40 7.77 2d1pG1 ALA 114 HA -0.00 0.12 0.40 -0.75 4.34 4.11 2d1pG1 ALA 114 HB3 0.17 0.03 -0.01 -0.04 1.41 1.56 2d1pG1 LEU 115 H -0.41 0.18 -0.32 -0.55 8.37 7.27 2d1pG1 LEU 115 HA -0.52 0.09 0.40 -0.75 4.35 3.57 2d1pG1 LEU 115 HB2 -2.24 -0.06 0.02 -0.04 1.64 -0.67 2d1pG1 LEU 115 HB3 -0.70 0.14 0.14 -0.04 1.64 1.19 2d1pG1 LEU 115 HG -0.34 0.05 -0.25 -0.04 1.64 1.06 2d1pG1 LEU 115 HD13 -0.34 -0.00 -0.04 -0.04 0.93 0.51 2d1pG1 LEU 115 HD23 -0.42 -0.01 -0.06 -0.04 0.89 0.35 2d1pG1 ALA 116 H -0.21 0.33 -0.15 -0.55 8.40 7.82 2d1pG1 ALA 116 HA -0.12 0.07 0.37 -0.75 4.34 3.90 2d1pG1 ALA 116 HB3 -0.09 0.03 0.07 -0.04 1.41 1.38 2d1pG1 GLU 117 H -0.08 0.54 -0.12 -0.55 8.60 8.40 2d1pG1 GLU 117 HA -0.04 0.05 0.36 -0.75 4.29 3.91 2d1pG1 GLU 117 HB2 -0.03 0.03 0.09 -0.04 2.09 2.14 2d1pG1 GLU 117 HB3 -0.02 0.02 -0.02 -0.04 1.99 1.93 2d1pG1 GLU 117 HG2 -0.03 0.03 0.07 -0.04 2.34 2.36 2d1pG1 GLU 117 HG3 -0.01 -0.06 -0.04 -0.04 2.34 2.18 2d1pG1 ALA 118 H -0.07 0.37 -0.40 -0.55 8.40 7.75 2d1pG1 ALA 118 HA -0.01 0.04 0.38 -0.75 4.34 4.00 2d1pG1 ALA 118 HB3 -0.02 0.02 0.04 -0.04 1.41 1.40 2d1pG1 SER 119 H -0.08 0.41 -0.21 -0.55 8.46 8.03 2d1pG1 SER 119 HA -0.05 0.04 0.36 -0.75 4.49 4.08 2d1pG1 SER 119 HB2 -0.07 0.07 0.09 -0.04 3.95 4.01 2d1pG1 SER 119 HB3 -0.06 -0.03 -0.00 -0.04 3.93 3.80 2d1pG1 LEU 120 H -0.05 0.39 -0.20 -0.55 8.37 7.97 2d1pG1 LEU 120 HA -0.04 0.09 0.57 -0.75 4.35 4.23 2d1pG1 LEU 120 HB2 -0.03 -0.00 0.08 -0.04 1.64 1.65 2d1pG1 LEU 120 HB3 -0.03 -0.04 0.02 -0.04 1.64 1.55 2d1pG1 LEU 120 HG -0.04 0.03 -0.02 -0.04 1.64 1.57 2d1pG1 LEU 120 HD13 -0.03 -0.04 -0.10 -0.04 0.93 0.71 2d1pG1 LEU 120 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 2d1pG1 THR 121 H -0.03 0.31 -0.21 -0.55 8.28 7.80 2d1pG1 THR 121 HA -0.02 0.22 1.03 -0.75 4.39 4.87 2d1pG1 THR 121 HB -0.01 -0.07 0.04 -0.04 4.32 4.24 2d1pG1 THR 121 HG23 -0.02 -0.02 -0.08 -0.04 1.22 1.06 2d1pG1 CYS 122 H -0.03 0.47 0.03 -0.55 8.50 8.42 2d1pG1 CYS 122 HA -0.03 0.01 0.62 -0.75 4.58 4.42 2d1pG1 CYS 122 HB2 -0.04 0.15 0.02 -0.04 2.97 3.06 2d1pG1 CYS 122 HB3 -0.06 0.08 -0.01 -0.04 2.97 2.94 2d1pG1 ASP 123 H -0.11 0.18 0.34 -0.55 8.40 8.26 2d1pG1 ASP 123 HA -0.09 0.11 0.53 -0.75 4.63 4.42 2d1pG1 ASP 123 HB2 -0.24 -0.01 0.20 -0.04 2.71 2.62 2d1pG1 ASP 123 HB3 -0.15 -0.00 0.08 -0.04 2.70 2.59 2d1pG1 ARG 124 H -0.32 0.40 0.14 -0.55 8.46 8.12 2d1pG1 ARG 124 HA -0.17 0.19 0.81 -0.75 4.34 4.41 2d1pG1 ARG 124 HB2 -1.40 -0.06 -0.05 -0.04 1.90 0.36 2d1pG1 ARG 124 HB3 -0.26 -0.02 -0.05 -0.04 1.80 1.43 2d1pG1 ARG 124 HG2 -0.38 -0.05 -0.57 -0.04 1.67 0.62 2d1pG1 ARG 124 HG3 -0.44 -0.03 -0.13 -0.04 1.67 1.03 2d1pG1 ARG 124 HD2 -0.08 -0.06 0.02 -0.04 3.22 3.06 2d1pG1 ARG 124 HD3 -0.13 0.21 0.14 -0.04 3.22 3.40 2d1pG1 VAL 125 H -0.05 0.28 0.16 -0.55 8.24 8.08 2d1pG1 VAL 125 HA 0.06 0.32 0.95 -0.75 4.13 4.70 2d1pG1 VAL 125 HB -0.02 -0.02 0.08 -0.04 2.12 2.11 2d1pG1 VAL 125 HG13 0.00 -0.03 -0.20 -0.04 0.97 0.70 2d1pG1 VAL 125 HG23 -0.03 0.01 -0.22 -0.04 0.95 0.66 2d1pG1 VAL 126 H 0.14 0.53 0.32 -0.55 8.24 8.68 2d1pG1 VAL 126 HA -0.06 0.17 0.96 -0.75 4.13 4.44 2d1pG1 VAL 126 HB 0.14 -0.05 0.11 -0.04 2.12 2.28 2d1pG1 VAL 126 HG13 -0.58 0.01 -0.10 -0.04 0.97 0.26 2d1pG1 VAL 126 HG23 0.29 0.02 -0.21 -0.04 0.95 1.02 2d1pG1 GLN 127 H -0.15 0.21 0.13 -0.55 8.47 8.11 2d1pG1 GLN 127 HA 0.05 0.09 0.87 -0.75 4.36 4.61 2d1pG1 GLN 127 HB2 -0.03 0.00 0.02 -0.04 2.15 2.09 2d1pG1 GLN 127 HB3 -0.10 0.01 0.12 -0.04 2.02 2.01 2d1pG1 GLN 127 HG2 0.00 0.14 -0.20 -0.04 2.40 2.30 2d1pG1 GLN 127 HG3 0.03 -0.06 -0.04 -0.04 2.39 2.28 2d1pG1 GLN 127 HE21 -0.01 -0.01 -0.05 -0.04 6.97 6.86 2d1pG1 GLN 127 HE22 0.00 0.04 -0.10 -0.04 7.69 7.59 2d1pG1 PHE 128 H 0.21 0.80 0.32 -0.55 8.34 9.12 2d1pG1 PHE 128 HA -0.01 0.24 0.71 -0.75 4.62 4.81 2d1pG1 PHE 128 HB2 0.04 0.06 0.11 -0.04 3.15 3.32 2d1pG1 PHE 128 HB3 0.06 -0.04 0.07 -0.04 3.06 3.11 2d1pG1 PHE 128 HD2 -0.02 0.02 -0.13 -0.04 7.28 7.11 2d1pG1 PHE 128 HE2 -0.30 0.01 -0.16 -0.04 7.38 6.89 2d1pG1 PHE 128 HZ -0.68 0.03 -0.11 -0.04 7.32 6.52