============================================================================= 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. TYR 2 0.840 2.684 11.847 -17.535 -99.200 -91.000 PHE 15 1.000 10.817 15.697 10.234 -99.200 -91.000 TYR 45 0.840 2.192 9.880 9.938 -99.200 -91.000 PHE 59 1.000 6.197 9.875 10.285 -99.200 -91.000 PHE 63 1.000 -2.055 12.641 5.507 -99.200 -91.000 PHE 69 1.000 0.094 17.675 4.191 -99.200 -91.000 HIS 72 0.900 -0.589 14.369 9.891 -99.200 -91.000 HIS 80 0.900 4.555 18.611 22.516 -99.200 -91.000 TYR 81 0.840 8.481 16.191 15.097 -99.200 -91.000 PHE 82 1.000 6.731 24.344 13.632 -99.200 -91.000 HIS 83 0.900 4.402 25.396 17.180 -99.200 -91.000 PHE 93 1.000 11.935 21.537 9.115 -99.200 -91.000 HIS 94 0.900 12.814 19.842 1.275 -99.200 -91.000 TYR 98 0.840 6.995 14.892 -3.849 -99.200 -91.000 HIS 99 0.900 -1.546 17.260 -6.785 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2bbeA1 ASP 6 HA 0.00 -0.05 0.20 -0.75 4.63 4.03 2bbeA1 ASP 6 HB2 0.07 -0.03 -0.01 -0.04 2.71 2.70 2bbeA1 ASP 6 HB3 0.01 -0.01 0.05 -0.04 2.70 2.71 2bbeA1 TYR 7 H -0.29 0.28 0.16 -0.55 8.29 7.90 2bbeA1 TYR 7 HA 0.00 0.25 0.64 -0.75 4.56 4.70 2bbeA1 TYR 7 HB2 0.00 -0.03 -0.13 -0.04 3.06 2.87 2bbeA1 TYR 7 HB3 0.00 0.02 -0.15 -0.04 2.98 2.81 2bbeA1 TYR 7 HD2 0.01 -0.03 -0.32 -0.04 7.15 6.77 2bbeA1 TYR 7 HE2 0.01 -0.02 -0.07 -0.04 6.85 6.73 2bbeA1 LYS 8 H 0.16 0.62 0.27 -0.55 8.42 8.92 2bbeA1 LYS 8 HA 0.06 0.13 0.80 -0.75 4.32 4.55 2bbeA1 LYS 8 HB2 0.00 0.07 -0.06 -0.04 1.87 1.84 2bbeA1 LYS 8 HB3 0.04 -0.03 0.07 -0.04 1.79 1.82 2bbeA1 LYS 8 HG2 0.02 0.03 -0.34 -0.04 1.46 1.14 2bbeA1 LYS 8 HG3 0.01 -0.00 0.06 -0.04 1.46 1.48 2bbeA1 LYS 8 HD2 -0.01 0.02 -0.01 -0.04 1.69 1.65 2bbeA1 LYS 8 HD3 0.01 -0.04 -0.04 -0.04 1.68 1.57 2bbeA1 LYS 8 HE2 -0.00 -0.04 0.00 -0.04 2.99 2.91 2bbeA1 LYS 8 HE3 -0.01 0.02 0.03 -0.04 2.99 2.98 2bbeA1 ILE 9 H 0.12 0.16 0.11 -0.55 8.25 8.09 2bbeA1 ILE 9 HA 0.08 0.16 0.74 -0.75 4.18 4.41 2bbeA1 ILE 9 HB 0.04 -0.03 0.08 -0.04 1.89 1.95 2bbeA1 ILE 9 HG12 0.10 0.03 -0.07 -0.04 1.49 1.50 2bbeA1 ILE 9 HG13 0.25 -0.05 -0.02 -0.04 1.21 1.34 2bbeA1 ILE 9 HG23 0.04 0.02 -0.27 -0.04 0.93 0.67 2bbeA1 ILE 9 HD13 0.12 0.01 -0.03 -0.04 0.88 0.94 2bbeA1 ASN 10 H 0.04 0.73 0.33 -0.55 8.53 9.08 2bbeA1 ASN 10 HA -0.01 0.06 0.78 -0.75 4.76 4.83 2bbeA1 ASN 10 HB2 0.03 0.07 0.14 -0.04 2.88 3.08 2bbeA1 ASN 10 HB3 0.05 -0.03 0.28 -0.04 2.79 3.04 2bbeA1 ASN 10 HD21 0.03 0.02 0.07 -0.04 7.03 7.10 2bbeA1 ASN 10 HD22 0.02 0.07 0.05 -0.04 7.74 7.84 2bbeA1 GLN 11 H -0.09 0.20 0.17 -0.55 8.47 8.21 2bbeA1 GLN 11 HA -0.75 0.15 0.46 -0.75 4.36 3.47 2bbeA1 GLN 11 HB2 -0.10 -0.01 0.09 -0.04 2.15 2.08 2bbeA1 GLN 11 HB3 -0.19 0.00 0.13 -0.04 2.02 1.93 2bbeA1 GLN 11 HG2 -0.11 0.13 -0.06 -0.04 2.40 2.32 2bbeA1 GLN 11 HG3 -0.08 0.01 0.03 -0.04 2.39 2.30 2bbeA1 GLN 11 HE21 -0.03 -0.01 -0.04 -0.04 6.97 6.86 2bbeA1 GLN 11 HE22 -0.04 0.01 -0.04 -0.04 7.69 7.59 2bbeA1 GLN 12 H -0.03 -0.06 -0.22 -0.55 8.47 7.61 2bbeA1 GLN 12 HA 0.04 0.16 0.89 -0.75 4.36 4.69 2bbeA1 GLN 12 HB2 0.01 -0.02 0.06 -0.04 2.15 2.17 2bbeA1 GLN 12 HB3 0.02 -0.05 0.16 -0.04 2.02 2.11 2bbeA1 GLN 12 HG2 0.06 0.26 -0.11 -0.04 2.40 2.57 2bbeA1 GLN 12 HG3 0.04 -0.10 0.09 -0.04 2.39 2.38 2bbeA1 GLN 12 HE21 0.03 -0.04 0.02 -0.04 6.97 6.94 2bbeA1 GLN 12 HE22 0.05 0.33 0.05 -0.04 7.69 8.07 2bbeA1 GLN 13 H 0.07 -0.06 0.07 -0.55 8.47 8.00 2bbeA1 GLN 13 HA 0.10 0.20 0.24 -0.75 4.36 4.14 2bbeA1 GLN 13 HB2 0.07 -0.09 0.09 -0.04 2.15 2.18 2bbeA1 GLN 13 HB3 0.07 0.03 0.04 -0.04 2.02 2.11 2bbeA1 GLN 13 HG2 0.06 0.10 0.10 -0.04 2.40 2.62 2bbeA1 GLN 13 HG3 0.05 -0.10 0.11 -0.04 2.39 2.40 2bbeA1 GLN 13 HE21 0.02 0.02 0.01 -0.04 6.97 6.97 2bbeA1 GLN 13 HE22 0.03 -0.01 0.04 -0.04 7.69 7.70 2bbeA1 ILE 14 H 0.13 0.54 0.23 -0.55 8.25 8.60 2bbeA1 ILE 14 HA 0.02 0.36 1.02 -0.75 4.18 4.82 2bbeA1 ILE 14 HB 0.13 -0.12 0.01 -0.04 1.89 1.86 2bbeA1 ILE 14 HG12 0.09 0.08 -0.37 -0.04 1.49 1.25 2bbeA1 ILE 14 HG13 0.03 -0.15 -0.27 -0.04 1.21 0.77 2bbeA1 ILE 14 HG23 -0.37 -0.01 -0.19 -0.04 0.93 0.32 2bbeA1 ILE 14 HD13 -0.06 0.06 -0.10 -0.04 0.88 0.74 2bbeA1 VAL 15 H 0.01 0.71 0.32 -0.55 8.24 8.74 2bbeA1 VAL 15 HA 0.06 0.21 1.02 -0.75 4.13 4.67 2bbeA1 VAL 15 HB 0.08 -0.04 -0.04 -0.04 2.12 2.07 2bbeA1 VAL 15 HG13 -0.02 0.02 -0.13 -0.04 0.97 0.80 2bbeA1 VAL 15 HG23 0.01 -0.01 -0.11 -0.04 0.95 0.81 2bbeA1 CYS 16 H 0.12 0.54 0.22 -0.55 8.50 8.83 2bbeA1 CYS 16 HA 0.12 0.31 0.96 -0.75 4.58 5.21 2bbeA1 CYS 16 HB2 -0.11 -0.01 -0.14 -0.04 2.97 2.66 2bbeA1 CYS 16 HB3 0.33 -0.08 -0.02 -0.04 2.97 3.16 2bbeA1 VAL 17 H 0.23 0.66 0.30 -0.55 8.24 8.89 2bbeA1 VAL 17 HA 0.15 0.37 1.06 -0.75 4.13 4.95 2bbeA1 VAL 17 HB 0.25 -0.02 0.14 -0.04 2.12 2.45 2bbeA1 VAL 17 HG13 0.08 0.00 -0.14 -0.04 0.97 0.88 2bbeA1 VAL 17 HG23 0.01 -0.01 -0.10 -0.04 0.95 0.81 2bbeA1 ALA 18 H 0.19 0.62 0.24 -0.55 8.40 8.90 2bbeA1 ALA 18 HA 0.02 0.32 1.16 -0.75 4.34 5.09 2bbeA1 ALA 18 HB3 0.28 -0.02 0.03 -0.04 1.41 1.66 2bbeA1 SER 19 H -0.13 0.63 0.38 -0.55 8.46 8.79 2bbeA1 SER 19 HA -0.02 0.19 1.06 -0.75 4.49 4.97 2bbeA1 SER 19 HB2 0.01 -0.03 -0.06 -0.04 3.95 3.83 2bbeA1 SER 19 HB3 0.01 0.00 -0.07 -0.04 3.93 3.84 2bbeA1 PHE 20 H 0.17 0.62 0.38 -0.55 8.34 8.96 2bbeA1 PHE 20 HA 0.23 0.16 1.06 -0.75 4.62 5.31 2bbeA1 PHE 20 HB2 0.11 0.02 0.17 -0.04 3.15 3.40 2bbeA1 PHE 20 HB3 0.16 -0.01 -0.03 -0.04 3.06 3.15 2bbeA1 PHE 20 HD2 0.12 0.08 -0.05 -0.04 7.28 7.39 2bbeA1 PHE 20 HE2 0.11 0.01 -0.11 -0.04 7.38 7.35 2bbeA1 PHE 20 HZ 0.26 -0.01 -0.12 -0.04 7.32 7.42 2bbeA1 LEU 21 H 0.22 0.83 0.36 -0.55 8.37 9.24 2bbeA1 LEU 21 HA 0.11 0.07 0.84 -0.75 4.35 4.62 2bbeA1 LEU 21 HB2 0.08 -0.02 -0.00 -0.04 1.64 1.66 2bbeA1 LEU 21 HB3 0.11 -0.06 0.22 -0.04 1.64 1.87 2bbeA1 LEU 21 HG 0.07 0.20 -0.19 -0.04 1.64 1.67 2bbeA1 LEU 21 HD13 0.04 -0.03 -0.13 -0.04 0.93 0.77 2bbeA1 LEU 21 HD23 0.05 -0.00 -0.06 -0.04 0.89 0.83 2bbeA1 SER 22 H 0.09 0.63 0.27 -0.55 8.46 8.91 2bbeA1 SER 22 HA 0.10 0.11 0.50 -0.75 4.49 4.44 2bbeA1 SER 22 HB2 0.05 0.09 -0.02 -0.04 3.95 4.03 2bbeA1 SER 22 HB3 0.07 0.03 0.14 -0.04 3.93 4.12 2bbeA1 LYS 23 H 0.05 0.67 0.25 -0.55 8.42 8.84 2bbeA1 LYS 23 HA 0.04 0.08 0.66 -0.75 4.32 4.34 2bbeA1 LYS 23 HB2 0.03 0.05 -0.01 -0.04 1.87 1.90 2bbeA1 LYS 23 HB3 0.03 0.01 0.06 -0.04 1.79 1.85 2bbeA1 LYS 23 HG2 0.04 -0.01 -0.14 -0.04 1.46 1.31 2bbeA1 LYS 23 HG3 0.05 -0.14 -0.58 -0.04 1.46 0.74 2bbeA1 LYS 23 HD2 0.02 0.18 -0.26 -0.04 1.69 1.59 2bbeA1 LYS 23 HD3 0.02 -0.03 -0.07 -0.04 1.68 1.56 2bbeA1 LYS 23 HE2 0.04 -0.05 -0.15 -0.04 2.99 2.78 2bbeA1 LYS 23 HE3 0.03 0.11 -0.29 -0.04 2.99 2.80 2bbeA1 GLU 24 H 0.03 0.15 0.12 -0.55 8.60 8.35 2bbeA1 GLU 24 HA 0.02 0.00 0.49 -0.75 4.29 4.05 2bbeA1 GLU 24 HB2 0.02 0.00 0.15 -0.04 2.09 2.22 2bbeA1 GLU 24 HB3 0.02 0.00 0.13 -0.04 1.99 2.09 2bbeA1 GLU 24 HG2 0.01 0.00 -0.15 -0.04 2.34 2.16 2bbeA1 GLU 24 HG3 0.01 0.00 0.06 -0.04 2.34 2.37 2bbeA1 GLY 25 H 0.02 0.12 0.21 -0.55 8.43 8.23 2bbeA1 GLY 25 HA2 0.01 0.01 0.37 -0.51 4.01 3.89 2bbeA1 GLY 25 HA3 0.01 0.18 0.40 -0.51 4.01 4.10 2bbeA1 LYS 26 H 0.02 0.45 -0.28 -0.55 8.42 8.06 2bbeA1 LYS 26 HA 0.02 0.21 0.89 -0.75 4.32 4.68 2bbeA1 LYS 26 HB2 0.03 0.11 0.10 -0.04 1.87 2.07 2bbeA1 LYS 26 HB3 0.03 -0.08 0.21 -0.04 1.79 1.91 2bbeA1 LYS 26 HG2 0.02 0.12 -0.28 -0.04 1.46 1.27 2bbeA1 LYS 26 HG3 0.02 0.10 0.04 -0.04 1.46 1.58 2bbeA1 LYS 26 HD2 0.01 -0.07 -0.01 -0.04 1.69 1.59 2bbeA1 LYS 26 HD3 0.01 0.03 -0.13 -0.04 1.68 1.56 2bbeA1 LYS 26 HE2 0.01 0.00 -0.04 -0.04 2.99 2.92 2bbeA1 LYS 26 HE3 0.01 0.18 0.03 -0.04 2.99 3.16 2bbeA1 THR 27 H 0.02 0.09 -0.05 -0.55 8.28 7.79 2bbeA1 THR 27 HA 0.03 0.14 0.37 -0.75 4.39 4.17 2bbeA1 THR 27 HB 0.01 -0.02 0.10 -0.04 4.32 4.37 2bbeA1 THR 27 HG23 0.01 0.08 0.00 -0.04 1.22 1.27 2bbeA1 GLU 28 H 0.01 0.13 -0.06 -0.55 8.60 8.13 2bbeA1 GLU 28 HA 0.00 0.00 0.45 -0.75 4.29 3.99 2bbeA1 GLU 28 HB2 0.01 0.00 0.05 -0.04 2.09 2.11 2bbeA1 GLU 28 HB3 0.00 0.00 0.00 -0.04 1.99 1.95 2bbeA1 GLU 28 HG2 0.01 -0.08 0.05 -0.04 2.34 2.28 2bbeA1 GLU 28 HG3 0.00 0.00 0.02 -0.04 2.34 2.32 2bbeA1 ALA 29 H 0.01 0.13 -0.28 -0.55 8.40 7.72 2bbeA1 ALA 29 HA 0.01 0.07 0.44 -0.75 4.34 4.11 2bbeA1 ALA 29 HB3 0.02 0.06 0.07 -0.04 1.41 1.51 2bbeA1 LEU 30 H 0.02 0.47 -0.18 -0.55 8.37 8.14 2bbeA1 LEU 30 HA 0.04 0.03 0.41 -0.75 4.35 4.08 2bbeA1 LEU 30 HB2 0.05 0.06 0.08 -0.04 1.64 1.79 2bbeA1 LEU 30 HB3 0.03 0.08 0.19 -0.04 1.64 1.90 2bbeA1 LEU 30 HG 0.00 -0.02 -0.24 -0.04 1.64 1.34 2bbeA1 LEU 30 HD13 0.06 -0.02 -0.06 -0.04 0.93 0.87 2bbeA1 LEU 30 HD23 0.13 0.00 -0.08 -0.04 0.89 0.90 2bbeA1 ILE 31 H -0.01 0.57 0.00 -0.55 8.25 8.27 2bbeA1 ILE 31 HA -0.07 0.00 0.39 -0.75 4.18 3.74 2bbeA1 ILE 31 HB -0.02 0.05 0.14 -0.04 1.89 2.02 2bbeA1 ILE 31 HG12 -0.04 -0.03 0.00 -0.04 1.49 1.38 2bbeA1 ILE 31 HG13 -0.01 0.13 0.08 -0.04 1.21 1.37 2bbeA1 ILE 31 HG23 -0.05 -0.01 -0.11 -0.04 0.93 0.73 2bbeA1 ILE 31 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.75 2bbeA1 ALA 32 H -0.01 0.54 -0.17 -0.55 8.40 8.22 2bbeA1 ALA 32 HA -0.00 0.01 0.42 -0.75 4.34 4.02 2bbeA1 ALA 32 HB3 0.01 0.02 0.08 -0.04 1.41 1.48 2bbeA1 ALA 33 H 0.01 0.52 -0.17 -0.55 8.40 8.22 2bbeA1 ALA 33 HA 0.05 0.02 0.38 -0.75 4.34 4.04 2bbeA1 ALA 33 HB3 0.11 0.01 0.08 -0.04 1.41 1.58 2bbeA1 LEU 34 H -0.08 0.61 -0.09 -0.55 8.37 8.26 2bbeA1 LEU 34 HA -0.16 0.02 0.46 -0.75 4.35 3.91 2bbeA1 LEU 34 HB2 -0.22 0.09 0.11 -0.04 1.64 1.58 2bbeA1 LEU 34 HB3 -0.36 -0.06 -0.05 -0.04 1.64 1.13 2bbeA1 LEU 34 HG -0.32 0.05 0.01 -0.04 1.64 1.33 2bbeA1 LEU 34 HD13 -0.19 -0.02 -0.12 -0.04 0.93 0.56 2bbeA1 LEU 34 HD23 -0.75 -0.01 -0.06 -0.04 0.89 0.02 2bbeA1 ALA 35 H -0.04 0.69 -0.08 -0.55 8.40 8.42 2bbeA1 ALA 35 HA 0.05 -0.01 0.42 -0.75 4.34 4.05 2bbeA1 ALA 35 HB3 -0.01 0.00 0.09 -0.04 1.41 1.45 2bbeA1 SER 36 H 0.04 0.43 -0.40 -0.55 8.46 7.98 2bbeA1 SER 36 HA 0.05 0.02 0.40 -0.75 4.49 4.20 2bbeA1 SER 36 HB2 0.04 -0.09 0.10 -0.04 3.95 3.96 2bbeA1 SER 36 HB3 0.04 0.11 0.13 -0.04 3.93 4.17 2bbeA1 LEU 37 H 0.13 0.43 -0.50 -0.55 8.37 7.88 2bbeA1 LEU 37 HA 0.09 0.01 0.47 -0.75 4.35 4.17 2bbeA1 LEU 37 HB2 0.30 0.16 0.02 -0.04 1.64 2.07 2bbeA1 LEU 37 HB3 0.15 -0.12 0.04 -0.04 1.64 1.67 2bbeA1 LEU 37 HG 0.03 0.23 0.10 -0.04 1.64 1.97 2bbeA1 LEU 37 HD13 -0.10 -0.03 -0.01 -0.04 0.93 0.75 2bbeA1 LEU 37 HD23 0.08 -0.04 -0.14 -0.04 0.89 0.74 2bbeA1 ILE 38 H 0.19 0.50 -0.31 -0.55 8.25 8.09 2bbeA1 ILE 38 HA 0.42 -0.00 0.25 -0.75 4.18 4.09 2bbeA1 ILE 38 HB 0.15 0.18 0.19 -0.04 1.89 2.37 2bbeA1 ILE 38 HG12 0.43 -0.02 -0.03 -0.04 1.49 1.84 2bbeA1 ILE 38 HG13 0.38 0.08 0.07 -0.04 1.21 1.70 2bbeA1 ILE 38 HG23 0.18 -0.01 -0.05 -0.04 0.93 1.01 2bbeA1 ILE 38 HD13 0.10 -0.02 0.06 -0.04 0.88 0.97 2bbeA1 PRO 39 HA 0.05 0.08 0.38 -0.51 4.44 4.43 2bbeA1 PRO 39 HB2 0.03 0.01 0.06 -0.04 2.28 2.34 2bbeA1 PRO 39 HB3 0.03 0.03 0.07 -0.04 2.02 2.12 2bbeA1 PRO 39 HG2 0.04 0.06 0.07 -0.04 2.03 2.15 2bbeA1 PRO 39 HG3 0.05 0.03 0.07 -0.04 2.03 2.14 2bbeA1 PRO 39 HD2 0.07 0.26 -0.09 -0.04 3.68 3.88 2bbeA1 PRO 39 HD3 0.09 0.22 0.16 -0.04 3.65 4.09 2bbeA1 ASP 40 H 0.03 0.21 -0.23 -0.55 8.40 7.86 2bbeA1 ASP 40 HA 0.00 0.12 0.47 -0.75 4.63 4.46 2bbeA1 ASP 40 HB2 0.01 0.05 0.05 -0.04 2.71 2.77 2bbeA1 ASP 40 HB3 -0.01 -0.04 -0.00 -0.04 2.70 2.61 2bbeA1 THR 41 H -0.02 0.39 -0.16 -0.55 8.28 7.94 2bbeA1 THR 41 HA -0.09 -0.01 0.54 -0.75 4.39 4.09 2bbeA1 THR 41 HB -0.50 0.10 0.12 -0.04 4.32 4.00 2bbeA1 THR 41 HG23 -1.08 -0.03 -0.08 -0.04 1.22 -0.01 2bbeA1 ARG 42 H -0.01 0.66 -0.03 -0.55 8.46 8.52 2bbeA1 ARG 42 HA -0.05 0.01 0.34 -0.75 4.34 3.89 2bbeA1 ARG 42 HB2 0.03 0.09 0.08 -0.04 1.90 2.06 2bbeA1 ARG 42 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 2bbeA1 ARG 42 HG2 0.07 -0.08 0.01 -0.04 1.67 1.62 2bbeA1 ARG 42 HG3 0.13 0.09 0.08 -0.04 1.67 1.92 2bbeA1 ARG 42 HD2 0.10 0.00 0.02 -0.04 3.22 3.30 2bbeA1 ARG 42 HD3 0.07 -0.02 -0.05 -0.04 3.22 3.18 2bbeA1 ARG 43 H -0.01 0.16 -0.61 -0.55 8.46 7.45 2bbeA1 ARG 43 HA -0.00 0.12 0.54 -0.75 4.34 4.24 2bbeA1 ARG 43 HB2 -0.00 0.06 0.11 -0.04 1.90 2.03 2bbeA1 ARG 43 HB3 -0.00 -0.09 0.11 -0.04 1.80 1.78 2bbeA1 ARG 43 HG2 0.00 -0.04 0.02 -0.04 1.67 1.61 2bbeA1 ARG 43 HG3 0.01 0.03 -0.03 -0.04 1.67 1.64 2bbeA1 ARG 43 HD2 0.01 0.05 -0.10 -0.04 3.22 3.14 2bbeA1 ARG 43 HD3 0.00 -0.07 -0.01 -0.04 3.22 3.11 2bbeA1 GLU 44 H -0.02 0.42 -0.36 -0.55 8.60 8.10 2bbeA1 GLU 44 HA 0.01 -0.02 0.61 -0.75 4.29 4.15 2bbeA1 GLU 44 HB2 0.03 0.26 0.20 -0.04 2.09 2.54 2bbeA1 GLU 44 HB3 0.07 -0.25 0.03 -0.04 1.99 1.80 2bbeA1 GLU 44 HG2 0.03 -0.08 0.06 -0.04 2.34 2.31 2bbeA1 GLU 44 HG3 0.01 0.21 0.14 -0.04 2.34 2.66 2bbeA1 ALA 45 H 0.02 0.10 0.19 -0.55 8.40 8.16 2bbeA1 ALA 45 HA 0.01 0.17 0.33 -0.75 4.34 4.11 2bbeA1 ALA 45 HB3 0.02 -0.01 0.11 -0.04 1.41 1.49 2bbeA1 GLY 46 H 0.07 -0.00 -0.23 -0.55 8.43 7.72 2bbeA1 GLY 46 HA2 0.07 0.20 0.62 -0.51 4.01 4.38 2bbeA1 GLY 46 HA3 0.12 -0.13 0.31 -0.51 4.01 3.79 2bbeA1 CYS 47 H 0.04 0.43 -0.34 -0.55 8.50 8.08 2bbeA1 CYS 47 HA -0.31 -0.03 0.84 -0.75 4.58 4.33 2bbeA1 CYS 47 HB2 -0.03 -0.11 0.08 -0.04 2.97 2.87 2bbeA1 CYS 47 HB3 -0.08 0.28 0.13 -0.04 2.97 3.26 2bbeA1 ILE 48 H -0.34 0.52 0.43 -0.55 8.25 8.31 2bbeA1 ILE 48 HA -0.07 0.21 0.80 -0.75 4.18 4.37 2bbeA1 ILE 48 HB -0.11 -0.08 -0.09 -0.04 1.89 1.56 2bbeA1 ILE 48 HG12 -0.02 0.07 -0.10 -0.04 1.49 1.40 2bbeA1 ILE 48 HG13 -0.03 -0.04 -0.24 -0.04 1.21 0.86 2bbeA1 ILE 48 HG23 -0.04 -0.01 -0.12 -0.04 0.93 0.72 2bbeA1 ILE 48 HD13 0.01 -0.02 -0.23 -0.04 0.88 0.60 2bbeA1 ARG 49 H -0.29 0.41 0.35 -0.55 8.46 8.37 2bbeA1 ARG 49 HA -0.04 0.19 0.82 -0.75 4.34 4.55 2bbeA1 ARG 49 HB2 -0.05 0.10 -0.21 -0.04 1.90 1.71 2bbeA1 ARG 49 HB3 -0.08 -0.16 -0.01 -0.04 1.80 1.51 2bbeA1 ARG 49 HG2 -0.00 0.11 -0.18 -0.04 1.67 1.56 2bbeA1 ARG 49 HG3 -0.00 0.02 0.00 -0.04 1.67 1.65 2bbeA1 ARG 49 HD2 -0.02 -0.06 -0.28 -0.04 3.22 2.83 2bbeA1 ARG 49 HD3 -0.00 0.01 -0.12 -0.04 3.22 3.07 2bbeA1 TYR 50 H 0.06 0.22 0.02 -0.55 8.29 8.04 2bbeA1 TYR 50 HA -0.07 0.09 0.60 -0.75 4.56 4.44 2bbeA1 TYR 50 HB2 -0.21 0.03 -0.29 -0.04 3.06 2.55 2bbeA1 TYR 50 HB3 -0.06 0.02 0.12 -0.04 2.98 3.02 2bbeA1 TYR 50 HD2 -0.14 0.01 0.03 -0.04 7.15 7.00 2bbeA1 TYR 50 HE2 -0.26 -0.02 -0.21 -0.04 6.85 6.32 2bbeA1 GLU 51 H 0.07 0.72 0.26 -0.55 8.60 9.10 2bbeA1 GLU 51 HA 0.06 0.15 0.85 -0.75 4.29 4.59 2bbeA1 GLU 51 HB2 0.03 0.01 0.18 -0.04 2.09 2.27 2bbeA1 GLU 51 HB3 0.01 0.07 0.02 -0.04 1.99 2.05 2bbeA1 GLU 51 HG2 0.03 0.06 -0.04 -0.04 2.34 2.35 2bbeA1 GLU 51 HG3 0.03 -0.16 -0.09 -0.04 2.34 2.08 2bbeA1 LEU 52 H -0.04 0.18 0.23 -0.55 8.37 8.19 2bbeA1 LEU 52 HA -0.50 0.21 0.87 -0.75 4.35 4.18 2bbeA1 LEU 52 HB2 -0.52 0.02 -0.01 -0.04 1.64 1.09 2bbeA1 LEU 52 HB3 -0.20 0.00 0.07 -0.04 1.64 1.47 2bbeA1 LEU 52 HG -0.30 -0.01 -0.14 -0.04 1.64 1.15 2bbeA1 LEU 52 HD13 -1.07 0.02 -0.15 -0.04 0.93 -0.32 2bbeA1 LEU 52 HD23 -0.24 0.01 -0.11 -0.04 0.89 0.51 2bbeA1 ASN 53 H -0.21 0.28 0.28 -0.55 8.53 8.33 2bbeA1 ASN 53 HA -0.07 0.14 0.88 -0.75 4.76 4.96 2bbeA1 ASN 53 HB2 -0.04 -0.02 0.04 -0.04 2.88 2.81 2bbeA1 ASN 53 HB3 -0.03 0.00 -0.04 -0.04 2.79 2.68 2bbeA1 ASN 53 HD21 -0.02 -0.02 -0.14 -0.04 7.03 6.81 2bbeA1 ASN 53 HD22 -0.03 -0.01 -0.05 -0.04 7.74 7.62 2bbeA1 VAL 54 H -0.04 0.23 0.17 -0.55 8.24 8.05 2bbeA1 VAL 54 HA -0.03 0.21 1.12 -0.75 4.13 4.68 2bbeA1 VAL 54 HB -0.01 0.11 0.04 -0.04 2.12 2.21 2bbeA1 VAL 54 HG13 -0.04 -0.01 -0.07 -0.04 0.97 0.81 2bbeA1 VAL 54 HG23 -0.02 -0.00 0.05 -0.04 0.95 0.93 2bbeA1 SER 55 H -0.00 0.63 0.25 -0.55 8.46 8.79 2bbeA1 SER 55 HA -0.01 0.02 0.39 -0.75 4.49 4.14 2bbeA1 SER 55 HB2 0.01 0.03 0.08 -0.04 3.95 4.02 2bbeA1 SER 55 HB3 0.01 0.33 0.17 -0.04 3.93 4.39 2bbeA1 ARG 56 H -0.01 0.15 0.19 -0.55 8.46 8.24 2bbeA1 ARG 56 HA -0.00 0.18 0.65 -0.75 4.34 4.41 2bbeA1 ARG 56 HB2 -0.01 -0.03 0.08 -0.04 1.90 1.90 2bbeA1 ARG 56 HB3 -0.00 0.04 0.06 -0.04 1.80 1.86 2bbeA1 ARG 56 HG2 -0.01 0.03 0.03 -0.04 1.67 1.69 2bbeA1 ARG 56 HG3 -0.01 0.04 0.06 -0.04 1.67 1.72 2bbeA1 ARG 56 HD2 -0.01 0.02 0.02 -0.04 3.22 3.21 2bbeA1 ARG 56 HD3 -0.01 -0.02 0.02 -0.04 3.22 3.18 2bbeA1 ASP 57 H -0.00 -0.05 -0.10 -0.55 8.40 7.69 2bbeA1 ASP 57 HA -0.00 0.25 0.73 -0.75 4.63 4.86 2bbeA1 ASP 57 HB2 -0.00 -0.05 0.01 -0.04 2.71 2.63 2bbeA1 ASP 57 HB3 -0.00 0.05 0.01 -0.04 2.70 2.72 2bbeA1 GLU 58 H 0.00 0.02 -0.23 -0.55 8.60 7.84 2bbeA1 GLU 58 HA 0.01 0.26 0.72 -0.75 4.29 4.52 2bbeA1 GLU 58 HB2 0.01 0.14 -0.05 -0.04 2.09 2.15 2bbeA1 GLU 58 HB3 0.01 -0.05 0.11 -0.04 1.99 2.02 2bbeA1 GLU 58 HG2 0.02 0.08 -0.01 -0.04 2.34 2.39 2bbeA1 GLU 58 HG3 0.02 -0.27 -0.01 -0.04 2.34 2.04 2bbeA1 PRO 59 HA 0.01 0.31 0.28 -0.51 4.44 4.53 2bbeA1 PRO 59 HB2 0.01 -0.04 0.02 -0.04 2.28 2.23 2bbeA1 PRO 59 HB3 0.00 0.08 0.10 -0.04 2.02 2.16 2bbeA1 PRO 59 HG2 0.00 0.06 -0.00 -0.04 2.03 2.05 2bbeA1 PRO 59 HG3 0.00 0.16 -0.13 -0.04 2.03 2.02 2bbeA1 PRO 59 HD2 0.01 0.05 0.09 -0.04 3.68 3.79 2bbeA1 PRO 59 HD3 0.01 0.28 -0.11 -0.04 3.65 3.78 2bbeA1 ARG 60 H 0.02 0.08 -0.40 -0.55 8.46 7.61 2bbeA1 ARG 60 HA 0.03 0.00 0.72 -0.75 4.34 4.33 2bbeA1 ARG 60 HB2 0.03 0.00 0.02 -0.04 1.90 1.91 2bbeA1 ARG 60 HB3 0.05 0.00 0.11 -0.04 1.80 1.91 2bbeA1 ARG 60 HG2 0.03 -0.08 -0.01 -0.04 1.67 1.56 2bbeA1 ARG 60 HG3 0.02 0.00 -0.05 -0.04 1.67 1.61 2bbeA1 ARG 60 HD2 0.03 0.00 -0.05 -0.04 3.22 3.15 2bbeA1 ARG 60 HD3 0.03 0.17 -0.31 -0.04 3.22 3.07 2bbeA1 ARG 61 H 0.03 0.63 -0.05 -0.55 8.46 8.51 2bbeA1 ARG 61 HA 0.08 0.00 0.89 -0.75 4.34 4.55 2bbeA1 ARG 61 HB2 0.03 0.00 0.06 -0.04 1.90 1.95 2bbeA1 ARG 61 HB3 0.02 0.04 0.21 -0.04 1.80 2.03 2bbeA1 ARG 61 HG2 0.03 -0.05 -0.29 -0.04 1.67 1.32 2bbeA1 ARG 61 HG3 0.05 0.00 -0.13 -0.04 1.67 1.55 2bbeA1 ARG 61 HD2 0.01 -0.04 -0.06 -0.04 3.22 3.09 2bbeA1 ARG 61 HD3 0.01 0.01 -0.12 -0.04 3.22 3.07 2bbeA1 VAL 62 H 0.12 0.74 0.47 -0.55 8.24 9.02 2bbeA1 VAL 62 HA -0.00 0.27 1.06 -0.75 4.13 4.71 2bbeA1 VAL 62 HB 0.07 -0.02 0.12 -0.04 2.12 2.25 2bbeA1 VAL 62 HG13 -0.11 -0.00 -0.05 -0.04 0.97 0.77 2bbeA1 VAL 62 HG23 0.02 0.02 -0.16 -0.04 0.95 0.79 2bbeA1 THR 63 H -0.05 0.70 0.38 -0.55 8.28 8.76 2bbeA1 THR 63 HA 0.12 0.29 1.22 -0.75 4.39 5.26 2bbeA1 THR 63 HB 0.00 -0.02 -0.01 -0.04 4.32 4.25 2bbeA1 THR 63 HG23 0.05 0.00 -0.34 -0.04 1.22 0.90 2bbeA1 PHE 64 H 0.27 0.64 0.39 -0.55 8.34 9.08 2bbeA1 PHE 64 HA -0.07 0.32 1.06 -0.75 4.62 5.17 2bbeA1 PHE 64 HB2 0.13 0.01 0.17 -0.04 3.15 3.42 2bbeA1 PHE 64 HB3 -0.03 -0.02 -0.14 -0.04 3.06 2.84 2bbeA1 PHE 64 HD2 -0.21 0.05 -0.22 -0.04 7.28 6.86 2bbeA1 PHE 64 HE2 -0.38 0.02 -0.18 -0.04 7.38 6.81 2bbeA1 PHE 64 HZ -0.15 0.19 -0.12 -0.04 7.32 7.21 2bbeA1 VAL 65 H 0.14 0.79 0.35 -0.55 8.24 8.97 2bbeA1 VAL 65 HA 0.09 0.19 0.98 -0.75 4.13 4.65 2bbeA1 VAL 65 HB 0.03 -0.00 0.15 -0.04 2.12 2.25 2bbeA1 VAL 65 HG13 0.00 -0.01 -0.12 -0.04 0.97 0.80 2bbeA1 VAL 65 HG23 0.02 -0.00 -0.16 -0.04 0.95 0.77 2bbeA1 GLU 66 H 0.10 0.63 0.36 -0.55 8.60 9.14 2bbeA1 GLU 66 HA 0.02 0.25 0.83 -0.75 4.29 4.64 2bbeA1 GLU 66 HB2 0.31 -0.11 0.02 -0.04 2.09 2.27 2bbeA1 GLU 66 HB3 0.20 0.06 0.08 -0.04 1.99 2.29 2bbeA1 GLU 66 HG2 0.06 0.00 -0.26 -0.04 2.34 2.09 2bbeA1 GLU 66 HG3 0.20 0.04 -0.39 -0.04 2.34 2.16 2bbeA1 LYS 67 H -0.30 0.65 0.42 -0.55 8.42 8.64 2bbeA1 LYS 67 HA 0.02 0.00 0.83 -0.75 4.32 4.41 2bbeA1 LYS 67 HB2 -0.04 0.00 -0.13 -0.04 1.87 1.66 2bbeA1 LYS 67 HB3 -0.09 0.00 0.05 -0.04 1.79 1.70 2bbeA1 LYS 67 HG2 0.01 0.00 -0.05 -0.04 1.46 1.37 2bbeA1 LYS 67 HG3 0.02 0.01 -0.04 -0.04 1.46 1.41 2bbeA1 LYS 67 HD2 -0.02 0.00 -0.09 -0.04 1.69 1.54 2bbeA1 LYS 67 HD3 0.01 0.00 -0.08 -0.04 1.68 1.57 2bbeA1 LYS 67 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 2bbeA1 LYS 67 HE3 -0.02 -0.00 -0.09 -0.04 2.99 2.84 2bbeA1 PHE 68 H 0.17 0.73 0.41 -0.55 8.34 9.11 2bbeA1 PHE 68 HA 0.03 0.24 1.09 -0.75 4.62 5.23 2bbeA1 PHE 68 HB2 0.12 -0.00 0.09 -0.04 3.15 3.32 2bbeA1 PHE 68 HB3 0.08 -0.08 0.07 -0.04 3.06 3.09 2bbeA1 PHE 68 HD2 0.09 0.03 -0.25 -0.04 7.28 7.10 2bbeA1 PHE 68 HE2 -0.07 0.02 -0.08 -0.04 7.38 7.21 2bbeA1 PHE 68 HZ -0.98 0.02 -0.05 -0.04 7.32 6.28 2bbeA1 VAL 69 H 0.17 0.61 0.33 -0.55 8.24 8.80 2bbeA1 VAL 69 HA 0.07 0.06 0.35 -0.75 4.13 3.87 2bbeA1 VAL 69 HB 0.06 0.01 0.09 -0.04 2.12 2.23 2bbeA1 VAL 69 HG13 0.04 0.06 0.03 -0.04 0.97 1.06 2bbeA1 VAL 69 HG23 0.09 -0.00 0.07 -0.04 0.95 1.07 2bbeA1 ASP 70 H 0.18 0.11 -0.13 -0.55 8.40 8.00 2bbeA1 ASP 70 HA 0.11 0.56 0.44 -0.75 4.63 4.99 2bbeA1 ASP 70 HB2 0.07 -0.08 0.22 -0.04 2.71 2.88 2bbeA1 ASP 70 HB3 0.07 0.27 0.04 -0.04 2.70 3.04 2bbeA1 ILE 71 H 0.09 0.32 0.18 -0.55 8.25 8.29 2bbeA1 ILE 71 HA 0.12 0.07 0.43 -0.75 4.18 4.05 2bbeA1 ILE 71 HB 0.07 0.14 0.12 -0.04 1.89 2.17 2bbeA1 ILE 71 HG12 0.06 0.08 -0.00 -0.04 1.49 1.58 2bbeA1 ILE 71 HG13 0.10 -0.06 -0.04 -0.04 1.21 1.16 2bbeA1 ILE 71 HG23 0.06 0.02 0.04 -0.04 0.93 1.01 2bbeA1 ILE 71 HD13 0.08 0.00 0.02 -0.04 0.88 0.94 2bbeA1 ALA 72 H 0.06 0.15 -0.09 -0.55 8.40 7.98 2bbeA1 ALA 72 HA 0.03 0.11 0.43 -0.75 4.34 4.15 2bbeA1 ALA 72 HB3 0.03 0.04 0.04 -0.04 1.41 1.48 2bbeA1 ALA 73 H 0.07 0.11 -0.35 -0.55 8.40 7.69 2bbeA1 ALA 73 HA 0.02 0.06 0.40 -0.75 4.34 4.07 2bbeA1 ALA 73 HB3 0.16 0.01 0.09 -0.04 1.41 1.62 2bbeA1 PHE 74 H 0.09 0.42 -0.09 -0.55 8.34 8.21 2bbeA1 PHE 74 HA -1.07 0.04 0.46 -0.75 4.62 3.30 2bbeA1 PHE 74 HB2 -0.17 -0.00 0.05 -0.04 3.15 2.99 2bbeA1 PHE 74 HB3 -0.12 0.08 0.14 -0.04 3.06 3.12 2bbeA1 PHE 74 HD2 -0.33 0.01 -0.11 -0.04 7.28 6.81 2bbeA1 PHE 74 HE2 0.04 0.01 -0.11 -0.04 7.38 7.28 2bbeA1 PHE 74 HZ 0.04 0.01 -0.12 -0.04 7.32 7.21 2bbeA1 ASP 75 H 0.00 0.69 -0.08 -0.55 8.40 8.46 2bbeA1 ASP 75 HA -0.23 0.03 0.38 -0.75 4.63 4.06 2bbeA1 ASP 75 HB2 -0.02 0.07 0.15 -0.04 2.71 2.87 2bbeA1 ASP 75 HB3 -0.05 -0.01 -0.01 -0.04 2.70 2.59 2bbeA1 GLU 76 H -0.09 0.55 -0.15 -0.55 8.60 8.36 2bbeA1 GLU 76 HA -0.08 0.00 0.42 -0.75 4.29 3.88 2bbeA1 GLU 76 HB2 -0.03 0.00 0.11 -0.04 2.09 2.12 2bbeA1 GLU 76 HB3 -0.04 0.00 0.15 -0.04 1.99 2.05 2bbeA1 GLU 76 HG2 -0.03 -0.01 -0.17 -0.04 2.34 2.09 2bbeA1 GLU 76 HG3 -0.04 -0.01 0.02 -0.04 2.34 2.27 2bbeA1 HIS 77 H -0.19 0.56 -0.16 -0.55 8.41 8.07 2bbeA1 HIS 77 HA -0.18 -0.00 0.44 -0.75 4.63 4.14 2bbeA1 HIS 77 HB2 -0.31 -0.01 0.11 -0.04 3.26 3.00 2bbeA1 HIS 77 HB3 -0.79 0.17 0.21 -0.04 3.20 2.75 2bbeA1 HIS 77 HD2 -0.46 0.01 -0.12 -0.04 6.97 6.36 2bbeA1 HIS 77 HE1 -0.38 0.01 -0.04 -0.04 7.75 7.30 2bbeA1 CYS 78 H -0.46 0.55 -0.12 -0.55 8.50 7.92 2bbeA1 CYS 78 HA -0.46 -0.01 0.36 -0.75 4.58 3.72 2bbeA1 CYS 78 HB2 -0.36 0.08 0.09 -0.04 2.97 2.74 2bbeA1 CYS 78 HB3 -0.24 -0.04 0.02 -0.04 2.97 2.67 2bbeA1 ALA 79 H -0.20 0.35 -0.43 -0.55 8.40 7.57 2bbeA1 ALA 79 HA -0.10 0.09 0.64 -0.75 4.34 4.21 2bbeA1 ALA 79 HB3 -0.08 -0.01 0.07 -0.04 1.41 1.35 2bbeA1 LYS 80 H -0.21 0.44 -0.30 -0.55 8.42 7.80 2bbeA1 LYS 80 HA -0.08 0.06 0.53 -0.75 4.32 4.08 2bbeA1 LYS 80 HB2 -0.19 0.07 0.15 -0.04 1.87 1.85 2bbeA1 LYS 80 HB3 -0.08 -0.17 0.05 -0.04 1.79 1.55 2bbeA1 LYS 80 HG2 -0.13 0.26 0.19 -0.04 1.46 1.74 2bbeA1 LYS 80 HG3 -0.08 -0.02 0.08 -0.04 1.46 1.40 2bbeA1 LYS 80 HD2 -0.05 -0.08 0.08 -0.04 1.69 1.59 2bbeA1 LYS 80 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.61 2bbeA1 LYS 80 HE2 -0.02 0.03 -0.01 -0.04 2.99 2.95 2bbeA1 LYS 80 HE3 -0.03 -0.05 0.00 -0.04 2.99 2.87 2bbeA1 ASP 81 H -0.05 0.18 0.20 -0.55 8.40 8.18 2bbeA1 ASP 81 HA -0.05 0.00 0.32 -0.75 4.63 4.15 2bbeA1 ASP 81 HB2 -0.04 0.00 0.17 -0.04 2.71 2.80 2bbeA1 ASP 81 HB3 -0.04 0.00 0.01 -0.04 2.70 2.63 2bbeA1 ALA 82 H -0.03 0.16 -0.12 -0.55 8.40 7.87 2bbeA1 ALA 82 HA 0.04 0.10 0.37 -0.75 4.34 4.10 2bbeA1 ALA 82 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 2bbeA1 ILE 83 H -0.06 0.17 -0.33 -0.55 8.25 7.48 2bbeA1 ILE 83 HA 0.06 0.06 0.50 -0.75 4.18 4.05 2bbeA1 ILE 83 HB -0.21 0.21 0.07 -0.04 1.89 1.92 2bbeA1 ILE 83 HG12 -0.20 -0.14 0.03 -0.04 1.49 1.13 2bbeA1 ILE 83 HG13 -0.79 0.17 0.01 -0.04 1.21 0.56 2bbeA1 ILE 83 HG23 -0.16 -0.02 -0.06 -0.04 0.93 0.65 2bbeA1 ILE 83 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.74 2bbeA1 GLN 84 H -0.06 0.58 -0.08 -0.55 8.47 8.37 2bbeA1 GLN 84 HA -0.01 0.00 0.47 -0.75 4.36 4.06 2bbeA1 GLN 84 HB2 -0.13 0.00 0.04 -0.04 2.15 2.02 2bbeA1 GLN 84 HB3 -0.35 0.00 0.03 -0.04 2.02 1.66 2bbeA1 GLN 84 HG2 -0.09 0.14 -0.05 -0.04 2.40 2.36 2bbeA1 GLN 84 HG3 -0.09 0.02 -0.12 -0.04 2.39 2.15 2bbeA1 GLN 84 HE21 0.00 -0.05 -0.02 -0.04 6.97 6.86 2bbeA1 GLN 84 HE22 -0.05 0.01 0.02 -0.04 7.69 7.63 2bbeA1 HIS 85 H 0.06 0.65 -0.15 -0.55 8.41 8.42 2bbeA1 HIS 85 HA -0.08 0.05 0.45 -0.75 4.63 4.28 2bbeA1 HIS 85 HB2 -0.04 0.03 0.08 -0.04 3.26 3.30 2bbeA1 HIS 85 HB3 -0.00 0.07 0.13 -0.04 3.20 3.36 2bbeA1 HIS 85 HD2 0.03 0.03 -0.16 -0.04 6.97 6.84 2bbeA1 HIS 85 HE1 -0.02 0.03 -0.04 -0.04 7.75 7.69 2bbeA1 TYR 86 H 0.19 0.59 -0.16 -0.55 8.29 8.36 2bbeA1 TYR 86 HA -0.09 -0.02 0.52 -0.75 4.56 4.21 2bbeA1 TYR 86 HB2 0.02 0.07 0.11 -0.04 3.06 3.22 2bbeA1 TYR 86 HB3 0.01 0.14 0.21 -0.04 2.98 3.30 2bbeA1 TYR 86 HD2 -0.04 0.03 -0.07 -0.04 7.15 7.04 2bbeA1 TYR 86 HE2 -0.33 0.00 -0.12 -0.04 6.85 6.37 2bbeA1 PHE 87 H 0.14 0.56 -0.07 -0.55 8.34 8.42 2bbeA1 PHE 87 HA -0.40 0.00 0.34 -0.75 4.62 3.81 2bbeA1 PHE 87 HB2 -0.00 0.00 0.07 -0.04 3.15 3.17 2bbeA1 PHE 87 HB3 -0.02 0.04 0.17 -0.04 3.06 3.20 2bbeA1 PHE 87 HD2 -0.02 -0.03 -0.01 -0.04 7.28 7.18 2bbeA1 PHE 87 HE2 0.12 -0.01 -0.05 -0.04 7.38 7.40 2bbeA1 PHE 87 HZ 0.01 -0.00 -0.05 -0.04 7.32 7.24 2bbeA1 HIS 88 H -0.20 0.65 -0.07 -0.55 8.41 8.25 2bbeA1 HIS 88 HA -0.92 0.06 0.37 -0.75 4.63 3.39 2bbeA1 HIS 88 HB2 -0.28 0.07 0.13 -0.04 3.26 3.13 2bbeA1 HIS 88 HB3 -0.31 -0.02 -0.10 -0.04 3.20 2.74 2bbeA1 HIS 88 HD2 -0.14 -0.01 -0.04 -0.04 6.97 6.74 2bbeA1 HIS 88 HE1 0.18 -0.01 -0.02 -0.04 7.75 7.86 2bbeA1 GLN 89 H -0.33 0.51 -0.02 -0.55 8.47 8.08 2bbeA1 GLN 89 HA -0.20 0.20 0.90 -0.75 4.36 4.51 2bbeA1 GLN 89 HB2 -0.87 0.08 0.10 -0.04 2.15 1.41 2bbeA1 GLN 89 HB3 -0.24 -0.03 0.02 -0.04 2.02 1.73 2bbeA1 GLN 89 HG2 -0.15 -0.06 -0.07 -0.04 2.40 2.07 2bbeA1 GLN 89 HG3 -0.03 -0.04 -0.02 -0.04 2.39 2.26 2bbeA1 GLN 89 HE21 -0.06 0.01 -0.06 -0.04 6.97 6.82 2bbeA1 GLN 89 HE22 0.00 -0.06 -0.13 -0.04 7.69 7.47 2bbeA1 VAL 90 H -0.38 0.34 0.18 -0.55 8.24 7.83 2bbeA1 VAL 90 HA -0.14 0.11 0.52 -0.75 4.13 3.87 2bbeA1 VAL 90 HB -0.20 0.04 0.23 -0.04 2.12 2.15 2bbeA1 VAL 90 HG13 0.07 -0.02 -0.10 -0.04 0.97 0.87 2bbeA1 VAL 90 HG23 -0.08 0.02 -0.06 -0.04 0.95 0.80 2bbeA1 MET 91 H -0.60 0.71 0.16 -0.55 8.47 8.20 2bbeA1 MET 91 HA -0.28 -0.10 0.31 -0.75 4.52 3.70 2bbeA1 MET 91 HB2 -0.83 0.09 0.11 -0.04 2.15 1.48 2bbeA1 MET 91 HB3 -0.27 0.20 0.05 -0.04 2.03 1.97 2bbeA1 MET 91 HG2 -0.13 -0.05 -0.08 -0.04 2.63 2.33 2bbeA1 MET 91 HG3 -0.35 -0.07 -0.04 -0.04 2.56 2.06 2bbeA1 MET 91 HE3 -0.45 0.04 -0.08 -0.04 2.10 1.57 2bbeA1 PRO 92 HA -0.03 0.10 0.33 -0.51 4.44 4.34 2bbeA1 PRO 92 HB2 -0.08 0.04 -0.11 -0.04 2.28 2.08 2bbeA1 PRO 92 HB3 -0.06 0.01 0.05 -0.04 2.02 1.98 2bbeA1 PRO 92 HG2 -0.17 0.23 -0.07 -0.04 2.03 1.98 2bbeA1 PRO 92 HG3 -0.14 0.02 -0.00 -0.04 2.03 1.86 2bbeA1 PRO 92 HD2 -0.20 0.09 -0.92 -0.04 3.68 2.60 2bbeA1 PRO 92 HD3 -0.24 0.27 -0.20 -0.04 3.65 3.44 2bbeA1 GLU 93 H -0.08 0.41 -0.41 -0.55 8.60 7.96 2bbeA1 GLU 93 HA -0.02 0.00 0.63 -0.75 4.29 4.14 2bbeA1 GLU 93 HB2 -0.04 0.00 0.10 -0.04 2.09 2.11 2bbeA1 GLU 93 HB3 -0.02 0.00 0.07 -0.04 1.99 2.00 2bbeA1 GLU 93 HG2 -0.07 0.17 0.04 -0.04 2.34 2.44 2bbeA1 GLU 93 HG3 -0.04 -0.05 0.05 -0.04 2.34 2.27 2bbeA1 LEU 94 H -0.03 0.35 -0.07 -0.55 8.37 8.07 2bbeA1 LEU 94 HA 0.02 0.18 0.79 -0.75 4.35 4.58 2bbeA1 LEU 94 HB2 0.02 0.04 -0.06 -0.04 1.64 1.59 2bbeA1 LEU 94 HB3 0.04 -0.08 0.01 -0.04 1.64 1.57 2bbeA1 LEU 94 HG -0.01 0.18 -0.07 -0.04 1.64 1.70 2bbeA1 LEU 94 HD13 0.05 -0.03 -0.26 -0.04 0.93 0.64 2bbeA1 LEU 94 HD23 0.01 0.01 -0.19 -0.04 0.89 0.68 2bbeA1 VAL 95 H 0.02 0.62 0.07 -0.55 8.24 8.40 2bbeA1 VAL 95 HA 0.11 0.00 0.83 -0.75 4.13 4.32 2bbeA1 VAL 95 HB 0.07 0.00 0.02 -0.04 2.12 2.17 2bbeA1 VAL 95 HG13 0.31 -0.02 -0.25 -0.04 0.97 0.97 2bbeA1 VAL 95 HG23 0.14 0.00 -0.19 -0.04 0.95 0.85 2bbeA1 GLU 96 H 0.11 0.64 0.23 -0.55 8.60 9.03 2bbeA1 GLU 96 HA 0.08 0.13 0.63 -0.75 4.29 4.37 2bbeA1 GLU 96 HB2 0.06 -0.07 -0.02 -0.04 2.09 2.01 2bbeA1 GLU 96 HB3 0.08 0.06 0.04 -0.04 1.99 2.13 2bbeA1 GLU 96 HG2 0.06 0.00 -0.24 -0.04 2.34 2.12 2bbeA1 GLU 96 HG3 0.05 0.01 0.03 -0.04 2.34 2.39 2bbeA1 SER 97 H 0.17 0.33 0.23 -0.55 8.46 8.65 2bbeA1 SER 97 HA 0.22 0.17 0.56 -0.75 4.49 4.69 2bbeA1 SER 97 HB2 0.04 0.03 0.09 -0.04 3.95 4.07 2bbeA1 SER 97 HB3 0.07 0.14 -0.08 -0.04 3.93 4.02 2bbeA1 PHE 98 H -0.03 0.35 0.23 -0.55 8.34 8.34 2bbeA1 PHE 98 HA -0.03 0.11 0.81 -0.75 4.62 4.75 2bbeA1 PHE 98 HB2 -0.35 0.16 0.18 -0.04 3.15 3.10 2bbeA1 PHE 98 HB3 0.24 -0.05 -0.21 -0.04 3.06 3.00 2bbeA1 PHE 98 HD2 0.02 -0.03 -0.19 -0.04 7.28 7.03 2bbeA1 PHE 98 HE2 0.03 0.02 -0.08 -0.04 7.38 7.31 2bbeA1 PHE 98 HZ -0.02 0.02 -0.05 -0.04 7.32 7.23 2bbeA1 HIS 99 H -0.05 0.66 0.36 -0.55 8.41 8.83 2bbeA1 HIS 99 HA -0.29 0.12 0.62 -0.75 4.63 4.32 2bbeA1 HIS 99 HB2 -0.13 0.05 -0.11 -0.04 3.26 3.04 2bbeA1 HIS 99 HB3 -0.08 -0.08 0.05 -0.04 3.20 3.04 2bbeA1 HIS 99 HD2 -0.02 -0.04 -0.29 -0.04 6.97 6.57 2bbeA1 HIS 99 HE1 -0.08 -0.00 0.02 -0.04 7.75 7.64 2bbeA1 VAL 100 H -0.52 0.26 0.18 -0.55 8.24 7.61 2bbeA1 VAL 100 HA -0.00 0.24 1.14 -0.75 4.13 4.75 2bbeA1 VAL 100 HB -0.02 -0.00 0.10 -0.04 2.12 2.16 2bbeA1 VAL 100 HG13 0.13 -0.01 -0.16 -0.04 0.97 0.90 2bbeA1 VAL 100 HG23 0.23 -0.01 -0.13 -0.04 0.95 1.00 2bbeA1 GLU 101 H 0.05 0.63 0.31 -0.55 8.60 9.04 2bbeA1 GLU 101 HA -0.17 0.15 0.87 -0.75 4.29 4.38 2bbeA1 GLU 101 HB2 0.13 -0.02 -0.11 -0.04 2.09 2.06 2bbeA1 GLU 101 HB3 0.12 -0.05 0.08 -0.04 1.99 2.09 2bbeA1 GLU 101 HG2 -1.03 -0.01 -0.11 -0.04 2.34 1.15 2bbeA1 GLU 101 HG3 -0.39 0.04 0.12 -0.04 2.34 2.07 2bbeA1 THR 102 H -0.25 0.17 0.17 -0.55 8.28 7.83 2bbeA1 THR 102 HA -0.10 0.29 1.19 -0.75 4.39 5.01 2bbeA1 THR 102 HB -0.37 0.04 0.12 -0.04 4.32 4.07 2bbeA1 THR 102 HG23 -0.43 -0.02 -0.10 -0.04 1.22 0.63 2bbeA1 TYR 103 H -0.04 0.60 0.40 -0.55 8.29 8.71 2bbeA1 TYR 103 HA -0.13 0.15 0.86 -0.75 4.56 4.69 2bbeA1 TYR 103 HB2 -0.05 -0.09 -0.09 -0.04 3.06 2.78 2bbeA1 TYR 103 HB3 -0.04 0.12 -0.07 -0.04 2.98 2.95 2bbeA1 TYR 103 HD2 -0.03 0.02 -0.19 -0.04 7.15 6.91 2bbeA1 TYR 103 HE2 -0.00 -0.01 -0.08 -0.04 6.85 6.72 2bbeA1 HIS 104 H 0.08 0.19 0.18 -0.55 8.41 8.31 2bbeA1 HIS 104 HA 0.05 0.23 0.80 -0.75 4.63 4.96 2bbeA1 HIS 104 HB2 0.04 -0.09 0.06 -0.04 3.26 3.23 2bbeA1 HIS 104 HB3 0.04 0.23 0.02 -0.04 3.20 3.44 2bbeA1 HIS 104 HD2 0.02 0.35 -0.02 -0.04 6.97 7.28 2bbeA1 HIS 104 HE1 0.00 -0.04 -0.02 -0.04 7.75 7.65 2bbeA1 GLN 105 H 0.13 0.19 0.12 -0.55 8.47 8.37 2bbeA1 GLN 105 HA 0.03 0.09 0.49 -0.75 4.36 4.22 2bbeA1 GLN 105 HB2 0.03 -0.01 0.02 -0.04 2.15 2.15 2bbeA1 GLN 105 HB3 0.04 -0.04 0.06 -0.04 2.02 2.05 2bbeA1 GLN 105 HG2 0.01 0.09 -0.22 -0.04 2.40 2.24 2bbeA1 GLN 105 HG3 -0.01 0.00 0.01 -0.04 2.39 2.35 2bbeA1 GLN 105 HE21 -0.00 -0.00 -0.04 -0.04 6.97 6.88 2bbeA1 GLN 105 HE22 -0.01 0.06 -0.04 -0.04 7.69 7.66 2bbeA1 VAL 106 H -0.00 0.19 0.17 -0.55 8.24 8.04 2bbeA1 VAL 106 HA 0.05 0.12 0.79 -0.75 4.13 4.33 2bbeA1 VAL 106 HB -0.08 -0.01 0.11 -0.04 2.12 2.09 2bbeA1 VAL 106 HG13 -0.20 -0.00 -0.28 -0.04 0.97 0.44 2bbeA1 VAL 106 HG23 -0.06 0.02 -0.06 -0.04 0.95 0.81 2bbeA1 ILE 107 H 0.07 0.70 0.21 -0.55 8.25 8.67 2bbeA1 ILE 107 HA 0.03 0.11 0.76 -0.75 4.18 4.33 2bbeA1 ILE 107 HB 0.05 0.03 0.20 -0.04 1.89 2.12 2bbeA1 ILE 107 HG12 0.03 -0.03 -0.09 -0.04 1.49 1.36 2bbeA1 ILE 107 HG13 0.03 -0.01 -0.01 -0.04 1.21 1.17 2bbeA1 ILE 107 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 2bbeA1 ILE 107 HD13 0.02 0.01 -0.10 -0.04 0.88 0.77 2bbeA1 ALA 108 H 0.03 0.26 0.09 -0.55 8.40 8.23 2bbeA1 ALA 108 HA 0.08 0.34 0.67 -0.75 4.34 4.67 2bbeA1 ALA 108 HB3 0.06 0.02 0.03 -0.04 1.41 1.47