============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 6 1.000 3.909 4.825 -19.326 -99.200 -91.000 HIS 8 0.900 9.500 1.896 -15.353 -99.200 -91.000 PHE 14 1.000 25.761 0.335 -1.845 -99.200 -91.000 PHE 40 1.000 13.226 13.283 -24.218 -99.200 -91.000 TRP 42 1.040 17.788 13.730 -18.314 -99.200 -91.000 TRP6 42 1.020 15.538 13.970 -19.103 -99.200 -91.000 HIS 49 0.900 22.390 16.273 4.406 -99.200 -91.000 PHE 56 1.000 15.288 4.133 -1.731 -99.200 -91.000 HIS 58 0.900 21.488 6.650 -10.645 -99.200 -91.000 PHE 60 1.000 19.634 4.357 -13.540 -99.200 -91.000 PHE 64 1.000 10.526 4.542 -22.694 -99.200 -91.000 TYR 70 0.840 8.054 -0.275 -21.465 -99.200 -91.000 PHE 73 1.000 15.550 -0.822 -22.567 -99.200 -91.000 HIS 76 0.900 15.817 -2.825 -29.950 -99.200 -91.000 HIS 79 0.900 14.457 -4.436 -20.142 -99.200 -91.000 PHE 82 1.000 20.153 -2.490 -16.845 -99.200 -91.000 PHE 86 1.000 16.498 -6.555 -11.296 -99.200 -91.000 PHE 98 1.000 -0.759 8.863 -13.629 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjjA6 MET 1 HA -0.03 0.01 0.14 -0.75 4.52 3.89 1rjjA6 MET 1 HB2 -0.03 0.02 -0.09 -0.04 2.15 2.02 1rjjA6 MET 1 HB3 -0.03 0.02 0.03 -0.04 2.03 2.01 1rjjA6 MET 1 HG2 -0.13 0.02 0.05 -0.04 2.63 2.53 1rjjA6 MET 1 HG3 -0.11 -0.16 -0.05 -0.04 2.56 2.19 1rjjA6 MET 1 HE3 -0.00 0.01 0.00 -0.04 2.10 2.07 1rjjA6 ALA 2 H 0.00 0.21 0.08 -0.55 8.40 8.15 1rjjA6 ALA 2 HA 0.15 -0.07 0.32 -0.75 4.34 3.98 1rjjA6 ALA 2 HB3 -0.03 0.03 -0.01 -0.04 1.41 1.36 1rjjA6 THR 3 H -0.00 -0.02 -0.17 -0.55 8.28 7.54 1rjjA6 THR 3 HA 0.01 0.13 0.38 -0.75 4.39 4.16 1rjjA6 THR 3 HB -0.00 0.01 -0.03 -0.04 4.32 4.25 1rjjA6 THR 3 HG23 0.02 -0.02 -0.20 -0.04 1.22 0.97 1rjjA6 SER 4 H 0.05 0.04 -0.19 -0.55 8.46 7.82 1rjjA6 SER 4 HA 0.06 0.22 0.75 -0.75 4.49 4.77 1rjjA6 SER 4 HB2 0.06 0.02 0.42 -0.04 3.95 4.40 1rjjA6 SER 4 HB3 0.06 0.01 0.21 -0.04 3.93 4.17 1rjjA6 GLY 5 H 0.08 -0.04 0.22 -0.55 8.43 8.15 1rjjA6 GLY 5 HA2 0.17 0.18 0.39 -0.51 4.01 4.24 1rjjA6 GLY 5 HA3 0.13 -0.07 0.30 -0.51 4.01 3.85 1rjjA6 PHE 6 H 0.31 0.34 0.23 -0.55 8.34 8.66 1rjjA6 PHE 6 HA 0.06 0.03 0.99 -0.75 4.62 4.95 1rjjA6 PHE 6 HB2 0.05 0.09 -0.00 -0.04 3.15 3.25 1rjjA6 PHE 6 HB3 0.19 -0.06 0.12 -0.04 3.06 3.27 1rjjA6 PHE 6 HD2 0.06 -0.05 -0.15 -0.04 7.28 7.10 1rjjA6 PHE 6 HE2 -0.09 0.02 -0.10 -0.04 7.38 7.16 1rjjA6 PHE 6 HZ -0.07 0.03 -0.10 -0.04 7.32 7.13 1rjjA6 LYS 7 H -0.52 0.29 0.11 -0.55 8.42 7.75 1rjjA6 LYS 7 HA 0.11 0.23 1.02 -0.75 4.32 4.93 1rjjA6 LYS 7 HB2 0.01 -0.05 -0.08 -0.04 1.87 1.71 1rjjA6 LYS 7 HB3 -0.06 0.01 0.05 -0.04 1.79 1.75 1rjjA6 LYS 7 HG2 0.06 0.08 -0.22 -0.04 1.46 1.34 1rjjA6 LYS 7 HG3 0.09 -0.03 -0.12 -0.04 1.46 1.36 1rjjA6 LYS 7 HD2 0.04 -0.03 -0.13 -0.04 1.69 1.53 1rjjA6 LYS 7 HD3 0.02 -0.02 -0.11 -0.04 1.68 1.53 1rjjA6 LYS 7 HE2 -0.01 0.06 -0.24 -0.04 2.99 2.76 1rjjA6 LYS 7 HE3 -0.01 -0.02 -0.13 -0.04 2.99 2.79 1rjjA6 HIS 8 H 0.23 0.64 0.34 -0.55 8.41 9.08 1rjjA6 HIS 8 HA 0.10 0.20 0.96 -0.75 4.63 5.13 1rjjA6 HIS 8 HB2 0.41 -0.03 -0.08 -0.04 3.26 3.52 1rjjA6 HIS 8 HB3 0.38 -0.01 0.16 -0.04 3.20 3.69 1rjjA6 HIS 8 HD2 0.28 -0.04 -0.17 -0.04 6.97 6.99 1rjjA6 HIS 8 HE1 0.14 0.00 -0.11 -0.04 7.75 7.74 1rjjA6 LEU 9 H -0.35 0.43 0.28 -0.55 8.37 8.18 1rjjA6 LEU 9 HA 0.03 0.37 1.17 -0.75 4.35 5.17 1rjjA6 LEU 9 HB2 -0.01 -0.02 -0.12 -0.04 1.64 1.45 1rjjA6 LEU 9 HB3 -0.06 -0.05 0.09 -0.04 1.64 1.58 1rjjA6 LEU 9 HG 0.02 0.07 0.11 -0.04 1.64 1.80 1rjjA6 LEU 9 HD13 -0.01 -0.02 -0.10 -0.04 0.93 0.76 1rjjA6 LEU 9 HD23 -0.06 -0.01 -0.29 -0.04 0.89 0.49 1rjjA6 VAL 10 H 0.09 0.27 0.37 -0.55 8.24 8.42 1rjjA6 VAL 10 HA 0.02 0.45 1.27 -0.75 4.13 5.13 1rjjA6 VAL 10 HB 0.19 -0.01 -0.06 -0.04 2.12 2.20 1rjjA6 VAL 10 HG13 0.43 -0.01 0.11 -0.04 0.97 1.46 1rjjA6 VAL 10 HG23 0.22 0.01 -0.08 -0.04 0.95 1.06 1rjjA6 VAL 11 H 0.08 0.62 0.41 -0.55 8.24 8.79 1rjjA6 VAL 11 HA 0.03 0.22 1.14 -0.75 4.13 4.77 1rjjA6 VAL 11 HB -0.12 -0.01 0.07 -0.04 2.12 2.01 1rjjA6 VAL 11 HG13 -0.48 -0.00 0.02 -0.04 0.97 0.47 1rjjA6 VAL 11 HG23 -0.13 0.01 -0.19 -0.04 0.95 0.60 1rjjA6 VAL 12 H 0.26 0.43 0.41 -0.55 8.24 8.79 1rjjA6 VAL 12 HA 0.28 0.33 1.08 -0.75 4.13 5.07 1rjjA6 VAL 12 HB 0.25 0.02 0.26 -0.04 2.12 2.60 1rjjA6 VAL 12 HG13 0.29 0.01 -0.20 -0.04 0.97 1.03 1rjjA6 VAL 12 HG23 0.28 0.04 -0.02 -0.04 0.95 1.21 1rjjA6 LYS 13 H 0.12 0.26 0.41 -0.55 8.42 8.66 1rjjA6 LYS 13 HA 0.05 0.16 0.89 -0.75 4.32 4.66 1rjjA6 LYS 13 HB2 -0.43 0.03 -0.07 -0.04 1.87 1.37 1rjjA6 LYS 13 HB3 -0.17 -0.06 0.05 -0.04 1.79 1.58 1rjjA6 LYS 13 HG2 -0.30 0.01 -0.03 -0.04 1.46 1.10 1rjjA6 LYS 13 HG3 -0.33 0.04 0.08 -0.04 1.46 1.20 1rjjA6 LYS 13 HD2 -0.13 -0.02 -0.02 -0.04 1.69 1.47 1rjjA6 LYS 13 HD3 -0.39 -0.02 0.01 -0.04 1.68 1.24 1rjjA6 LYS 13 HE2 -0.25 -0.08 0.04 -0.04 2.99 2.66 1rjjA6 LYS 13 HE3 -0.44 -0.04 0.09 -0.04 2.99 2.56 1rjjA6 PHE 14 H -0.08 0.25 0.19 -0.55 8.34 8.14 1rjjA6 PHE 14 HA 0.02 0.16 0.96 -0.75 4.62 5.01 1rjjA6 PHE 14 HB2 0.02 -0.26 0.19 -0.04 3.15 3.06 1rjjA6 PHE 14 HB3 0.04 0.10 0.10 -0.04 3.06 3.27 1rjjA6 PHE 14 HD2 0.02 -0.06 -0.28 -0.04 7.28 6.91 1rjjA6 PHE 14 HE2 0.01 0.11 -0.10 -0.04 7.38 7.35 1rjjA6 PHE 14 HZ 0.00 0.03 -0.02 -0.04 7.32 7.29 1rjjA6 LYS 15 H 0.15 0.03 0.11 -0.55 8.42 8.16 1rjjA6 LYS 15 HA -0.14 0.25 0.84 -0.75 4.32 4.52 1rjjA6 LYS 15 HB2 -0.03 0.04 0.06 -0.04 1.87 1.89 1rjjA6 LYS 15 HB3 -0.05 -0.01 -0.11 -0.04 1.79 1.58 1rjjA6 LYS 15 HG2 0.03 -0.08 -0.03 -0.04 1.46 1.34 1rjjA6 LYS 15 HG3 0.03 0.05 -0.30 -0.04 1.46 1.19 1rjjA6 LYS 15 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 1rjjA6 LYS 15 HD3 -0.01 0.01 -0.00 -0.04 1.68 1.64 1rjjA6 LYS 15 HE2 -0.00 -0.03 -0.06 -0.04 2.99 2.86 1rjjA6 LYS 15 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1rjjA6 GLU 16 H 0.20 -0.17 0.09 -0.55 8.60 8.17 1rjjA6 GLU 16 HA 0.08 0.20 0.69 -0.75 4.29 4.51 1rjjA6 GLU 16 HB2 0.06 -0.08 0.08 -0.04 2.09 2.10 1rjjA6 GLU 16 HB3 0.03 0.05 0.01 -0.04 1.99 2.04 1rjjA6 GLU 16 HG2 0.02 0.03 -0.04 -0.04 2.34 2.31 1rjjA6 GLU 16 HG3 0.04 -0.09 -0.05 -0.04 2.34 2.20 1rjjA6 ASP 17 H 0.17 -0.07 -0.04 -0.55 8.40 7.91 1rjjA6 ASP 17 HA -0.64 0.04 0.19 -0.75 4.63 3.46 1rjjA6 ASP 17 HB2 -0.06 0.19 0.42 -0.04 2.71 3.23 1rjjA6 ASP 17 HB3 -0.05 -0.04 -0.19 -0.04 2.70 2.39 1rjjA6 THR 18 H -0.18 0.03 0.10 -0.55 8.28 7.69 1rjjA6 THR 18 HA -0.01 0.08 0.43 -0.75 4.39 4.13 1rjjA6 THR 18 HB 0.05 -0.06 0.15 -0.04 4.32 4.42 1rjjA6 THR 18 HG23 0.09 -0.02 -0.21 -0.04 1.22 1.03 1rjjA6 LYS 19 H -0.04 0.22 0.22 -0.55 8.42 8.27 1rjjA6 LYS 19 HA -0.06 0.11 0.62 -0.75 4.32 4.24 1rjjA6 LYS 19 HB2 -0.01 -0.23 0.23 -0.04 1.87 1.82 1rjjA6 LYS 19 HB3 -0.04 0.07 0.14 -0.04 1.79 1.93 1rjjA6 LYS 19 HG2 -0.03 0.04 0.10 -0.04 1.46 1.53 1rjjA6 LYS 19 HG3 -0.05 0.29 0.23 -0.04 1.46 1.89 1rjjA6 LYS 19 HD2 -0.01 -0.11 0.14 -0.04 1.69 1.68 1rjjA6 LYS 19 HD3 -0.01 -0.02 0.05 -0.04 1.68 1.66 1rjjA6 LYS 19 HE2 -0.02 -0.01 0.06 -0.04 2.99 2.98 1rjjA6 LYS 19 HE3 -0.02 0.03 -0.02 -0.04 2.99 2.94 1rjjA6 VAL 20 H -0.03 0.45 0.19 -0.55 8.24 8.31 1rjjA6 VAL 20 HA 0.02 0.10 0.33 -0.75 4.13 3.83 1rjjA6 VAL 20 HB -0.13 0.00 -0.00 -0.04 2.12 1.94 1rjjA6 VAL 20 HG13 0.01 0.08 -0.00 -0.04 0.97 1.01 1rjjA6 VAL 20 HG23 0.02 0.02 0.07 -0.04 0.95 1.02 1rjjA6 ASP 21 H 0.00 0.14 -0.18 -0.55 8.40 7.81 1rjjA6 ASP 21 HA 0.03 0.11 0.48 -0.75 4.63 4.50 1rjjA6 ASP 21 HB2 0.02 0.07 0.02 -0.04 2.71 2.77 1rjjA6 ASP 21 HB3 0.02 0.04 0.08 -0.04 2.70 2.80 1rjjA6 GLU 22 H 0.01 0.12 -0.22 -0.55 8.60 7.96 1rjjA6 GLU 22 HA 0.01 0.08 0.44 -0.75 4.29 4.07 1rjjA6 GLU 22 HB2 -0.00 -0.03 0.11 -0.04 2.09 2.13 1rjjA6 GLU 22 HB3 0.01 0.11 0.06 -0.04 1.99 2.12 1rjjA6 GLU 22 HG2 0.01 0.01 0.00 -0.04 2.34 2.32 1rjjA6 GLU 22 HG3 0.01 -0.00 0.06 -0.04 2.34 2.36 1rjjA6 ILE 23 H 0.03 0.26 -0.52 -0.55 8.25 7.48 1rjjA6 ILE 23 HA 0.09 0.09 0.45 -0.75 4.18 4.05 1rjjA6 ILE 23 HB 0.08 0.06 0.18 -0.04 1.89 2.18 1rjjA6 ILE 23 HG12 0.09 -0.00 -0.06 -0.04 1.49 1.48 1rjjA6 ILE 23 HG13 0.05 0.03 -0.07 -0.04 1.21 1.18 1rjjA6 ILE 23 HG23 0.17 -0.01 -0.14 -0.04 0.93 0.91 1rjjA6 ILE 23 HD13 0.13 -0.01 -0.19 -0.04 0.88 0.77 1rjjA6 LEU 24 H 0.05 0.47 -0.17 -0.55 8.37 8.17 1rjjA6 LEU 24 HA 0.05 -0.02 0.37 -0.75 4.35 3.99 1rjjA6 LEU 24 HB2 0.06 0.08 0.18 -0.04 1.64 1.92 1rjjA6 LEU 24 HB3 0.04 0.15 0.19 -0.04 1.64 1.98 1rjjA6 LEU 24 HG 0.05 -0.06 -0.01 -0.04 1.64 1.57 1rjjA6 LEU 24 HD13 0.14 -0.01 -0.01 -0.04 0.93 1.01 1rjjA6 LEU 24 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.87 1rjjA6 LYS 25 H 0.02 0.49 -0.35 -0.55 8.42 8.03 1rjjA6 LYS 25 HA 0.01 -0.00 0.33 -0.75 4.32 3.90 1rjjA6 LYS 25 HB2 0.01 -0.03 0.07 -0.04 1.87 1.87 1rjjA6 LYS 25 HB3 0.01 -0.00 0.10 -0.04 1.79 1.86 1rjjA6 LYS 25 HG2 0.02 -0.10 0.11 -0.04 1.46 1.44 1rjjA6 LYS 25 HG3 0.03 0.10 0.01 -0.04 1.46 1.55 1rjjA6 LYS 25 HD2 0.01 -0.05 -0.36 -0.04 1.69 1.25 1rjjA6 LYS 25 HD3 0.01 -0.05 -0.06 -0.04 1.68 1.54 1rjjA6 LYS 25 HE2 0.03 0.07 -0.03 -0.04 2.99 3.02 1rjjA6 LYS 25 HE3 0.04 -0.06 -0.18 -0.04 2.99 2.76 1rjjA6 GLY 26 H 0.03 0.29 -0.71 -0.55 8.43 7.50 1rjjA6 GLY 26 HA2 0.01 0.06 0.59 -0.51 4.01 4.16 1rjjA6 GLY 26 HA3 0.06 0.06 0.30 -0.51 4.01 3.92 1rjjA6 LEU 27 H -0.03 0.63 0.09 -0.55 8.37 8.50 1rjjA6 LEU 27 HA -0.24 -0.01 0.31 -0.75 4.35 3.65 1rjjA6 LEU 27 HB2 -0.11 0.02 0.07 -0.04 1.64 1.58 1rjjA6 LEU 27 HB3 -0.04 0.05 0.11 -0.04 1.64 1.72 1rjjA6 LEU 27 HG -0.30 -0.02 -0.03 -0.04 1.64 1.25 1rjjA6 LEU 27 HD13 0.06 -0.01 -0.14 -0.04 0.93 0.80 1rjjA6 LEU 27 HD23 -0.13 -0.01 -0.22 -0.04 0.89 0.49 1rjjA6 GLU 28 H -0.05 0.65 -0.19 -0.55 8.60 8.47 1rjjA6 GLU 28 HA -0.08 -0.02 0.31 -0.75 4.29 3.75 1rjjA6 GLU 28 HB2 -0.04 -0.02 -0.01 -0.04 2.09 1.98 1rjjA6 GLU 28 HB3 -0.02 -0.03 0.07 -0.04 1.99 1.96 1rjjA6 GLU 28 HG2 -0.02 0.12 0.01 -0.04 2.34 2.41 1rjjA6 GLU 28 HG3 -0.03 0.04 0.02 -0.04 2.34 2.33 1rjjA6 ASN 29 H -0.06 0.28 -0.46 -0.55 8.53 7.75 1rjjA6 ASN 29 HA -0.06 -0.02 0.39 -0.75 4.76 4.31 1rjjA6 ASN 29 HB2 -0.02 -0.07 0.13 -0.04 2.88 2.87 1rjjA6 ASN 29 HB3 -0.03 0.13 0.30 -0.04 2.79 3.15 1rjjA6 ASN 29 HD21 -0.01 -0.02 0.10 -0.04 7.03 7.07 1rjjA6 ASN 29 HD22 0.01 -0.07 -0.08 -0.04 7.74 7.56 1rjjA6 LEU 30 H -0.15 0.66 -0.13 -0.55 8.37 8.20 1rjjA6 LEU 30 HA -0.28 -0.06 0.34 -0.75 4.35 3.59 1rjjA6 LEU 30 HB2 -0.31 0.02 0.20 -0.04 1.64 1.51 1rjjA6 LEU 30 HB3 -0.36 -0.02 -0.00 -0.04 1.64 1.21 1rjjA6 LEU 30 HG -0.68 -0.04 -0.05 -0.04 1.64 0.83 1rjjA6 LEU 30 HD13 -1.34 -0.02 -0.05 -0.04 0.93 -0.52 1rjjA6 LEU 30 HD23 -0.42 -0.00 -0.09 -0.04 0.89 0.34 1rjjA6 VAL 31 H -0.19 0.53 -0.30 -0.55 8.24 7.74 1rjjA6 VAL 31 HA -0.21 -0.10 0.32 -0.75 4.13 3.38 1rjjA6 VAL 31 HB -0.12 0.24 0.07 -0.04 2.12 2.28 1rjjA6 VAL 31 HG13 -0.14 -0.03 -0.02 -0.04 0.97 0.74 1rjjA6 VAL 31 HG23 -0.16 0.01 0.05 -0.04 0.95 0.81 1rjjA6 SER 32 H -0.14 0.73 -0.65 -0.55 8.46 7.86 1rjjA6 SER 32 HA -0.09 -0.05 0.35 -0.75 4.49 3.94 1rjjA6 SER 32 HB2 -0.08 -0.00 0.21 -0.04 3.95 4.04 1rjjA6 SER 32 HB3 -0.12 -0.02 0.13 -0.04 3.93 3.88 1rjjA6 GLN 33 H -0.19 0.52 -0.16 -0.55 8.47 8.09 1rjjA6 GLN 33 HA -0.22 0.05 0.56 -0.75 4.36 4.00 1rjjA6 GLN 33 HB2 -0.14 0.06 0.03 -0.04 2.15 2.05 1rjjA6 GLN 33 HB3 -0.12 -0.07 0.06 -0.04 2.02 1.85 1rjjA6 GLN 33 HG2 -0.17 0.10 0.09 -0.04 2.40 2.38 1rjjA6 GLN 33 HG3 -0.02 -0.03 0.05 -0.04 2.39 2.36 1rjjA6 GLN 33 HE21 -0.18 0.02 -0.07 -0.04 6.97 6.70 1rjjA6 GLN 33 HE22 -0.33 0.00 -0.07 -0.04 7.69 7.25 1rjjA6 ILE 34 H -0.16 0.46 -0.25 -0.55 8.25 7.75 1rjjA6 ILE 34 HA -0.11 0.02 0.57 -0.75 4.18 3.90 1rjjA6 ILE 34 HB -0.19 0.11 0.13 -0.04 1.89 1.90 1rjjA6 ILE 34 HG12 -0.19 -0.05 -0.13 -0.04 1.49 1.08 1rjjA6 ILE 34 HG13 -0.22 0.08 -0.07 -0.04 1.21 0.96 1rjjA6 ILE 34 HG23 -0.28 -0.03 0.05 -0.04 0.93 0.63 1rjjA6 ILE 34 HD13 -0.31 -0.00 -0.17 -0.04 0.88 0.36 1rjjA6 ASP 35 H -0.10 0.35 -0.85 -0.55 8.40 7.26 1rjjA6 ASP 35 HA -0.07 0.05 0.36 -0.75 4.63 4.21 1rjjA6 ASP 35 HB2 -0.04 -0.05 0.12 -0.04 2.71 2.70 1rjjA6 ASP 35 HB3 -0.06 0.14 0.13 -0.04 2.70 2.87 1rjjA6 THR 36 H -0.07 0.04 -1.06 -0.55 8.28 6.64 1rjjA6 THR 36 HA -0.04 0.14 0.47 -0.75 4.39 4.21 1rjjA6 THR 36 HB -0.02 -0.01 0.10 -0.04 4.32 4.35 1rjjA6 THR 36 HG23 -0.01 0.07 0.01 -0.04 1.22 1.24 1rjjA6 VAL 37 H -0.11 0.87 -0.32 -0.55 8.24 8.13 1rjjA6 VAL 37 HA -0.22 0.03 0.37 -0.75 4.13 3.56 1rjjA6 VAL 37 HB -0.07 -0.06 0.22 -0.04 2.12 2.17 1rjjA6 VAL 37 HG13 -0.06 0.04 -0.03 -0.04 0.97 0.88 1rjjA6 VAL 37 HG23 -0.04 -0.00 -0.31 -0.04 0.95 0.56 1rjjA6 LYS 38 H -0.16 -0.06 -0.90 -0.55 8.42 6.75 1rjjA6 LYS 38 HA -0.10 0.22 0.94 -0.75 4.32 4.62 1rjjA6 LYS 38 HB2 -0.03 -0.03 0.07 -0.04 1.87 1.83 1rjjA6 LYS 38 HB3 0.01 -0.20 0.27 -0.04 1.79 1.83 1rjjA6 LYS 38 HG2 0.01 -0.04 0.09 -0.04 1.46 1.47 1rjjA6 LYS 38 HG3 -0.02 0.34 -0.08 -0.04 1.46 1.66 1rjjA6 LYS 38 HD2 0.00 -0.03 0.04 -0.04 1.69 1.66 1rjjA6 LYS 38 HD3 0.02 -0.10 0.03 -0.04 1.68 1.59 1rjjA6 LYS 38 HE2 0.00 0.10 0.01 -0.04 2.99 3.06 1rjjA6 LYS 38 HE3 0.01 -0.04 0.01 -0.04 2.99 2.93 1rjjA6 SER 39 H -0.69 0.35 -0.23 -0.55 8.46 7.34 1rjjA6 SER 39 HA -0.28 -0.03 0.48 -0.75 4.49 3.91 1rjjA6 SER 39 HB2 -0.57 0.19 0.29 -0.04 3.95 3.82 1rjjA6 SER 39 HB3 -0.02 0.03 -0.02 -0.04 3.93 3.89 1rjjA6 PHE 40 H -0.39 0.72 0.44 -0.55 8.34 8.56 1rjjA6 PHE 40 HA -0.50 0.16 0.77 -0.75 4.62 4.29 1rjjA6 PHE 40 HB2 -0.37 -0.06 -0.00 -0.04 3.15 2.67 1rjjA6 PHE 40 HB3 -1.48 -0.01 0.06 -0.04 3.06 1.59 1rjjA6 PHE 40 HD2 -0.18 -0.05 -0.12 -0.04 7.28 6.88 1rjjA6 PHE 40 HE2 0.02 -0.02 -0.08 -0.04 7.38 7.26 1rjjA6 PHE 40 HZ 0.03 0.03 -0.03 -0.04 7.32 7.31 1rjjA6 GLU 41 H -0.82 0.20 0.14 -0.55 8.60 7.58 1rjjA6 GLU 41 HA -0.19 0.38 0.82 -0.75 4.29 4.54 1rjjA6 GLU 41 HB2 -0.28 -0.02 0.03 -0.04 2.09 1.78 1rjjA6 GLU 41 HB3 -0.14 0.00 -0.03 -0.04 1.99 1.78 1rjjA6 GLU 41 HG2 -0.27 0.18 -0.05 -0.04 2.34 2.15 1rjjA6 GLU 41 HG3 -0.36 -0.14 -0.66 -0.04 2.34 1.13 1rjjA6 TRP 42 H 0.21 0.25 0.27 -0.55 7.97 8.15 1rjjA6 TRP 42 HA 0.09 0.21 0.96 -0.75 4.62 5.12 1rjjA6 TRP 42 HB2 0.04 -0.04 0.08 -0.04 3.23 3.27 1rjjA6 TRP 42 HB3 0.03 0.05 0.13 -0.04 3.23 3.40 1rjjA6 TRP 42 HD1 0.04 0.00 0.09 -0.04 7.22 7.31 1rjjA6 TRP 42 HE1 0.03 0.01 0.00 -0.04 10.20 10.21 1rjjA6 TRP 42 HE3 0.02 0.03 -0.04 -0.04 7.59 7.55 1rjjA6 TRP 42 HZ2 -0.09 0.03 -0.02 -0.04 7.44 7.32 1rjjA6 TRP 42 HZ3 -0.07 -0.00 -0.10 -0.04 7.13 6.92 1rjjA6 TRP 42 HH2 -0.52 0.01 -0.06 -0.04 7.19 6.58 1rjjA6 GLY 43 H 0.33 0.18 0.22 -0.55 8.43 8.62 1rjjA6 GLY 43 HA2 0.25 0.35 1.14 -0.51 4.01 5.24 1rjjA6 GLY 43 HA3 0.42 -0.01 0.34 -0.51 4.01 4.24 1rjjA6 GLU 44 H -1.28 0.38 0.34 -0.55 8.60 7.49 1rjjA6 GLU 44 HA -0.10 0.12 0.82 -0.75 4.29 4.36 1rjjA6 GLU 44 HB2 -0.34 -0.07 0.00 -0.04 2.09 1.64 1rjjA6 GLU 44 HB3 -0.16 0.06 -0.03 -0.04 1.99 1.82 1rjjA6 GLU 44 HG2 -0.09 -0.12 -0.76 -0.04 2.34 1.33 1rjjA6 GLU 44 HG3 -0.10 -0.01 -0.18 -0.04 2.34 2.01 1rjjA6 ASP 45 H -0.04 0.19 0.19 -0.55 8.40 8.19 1rjjA6 ASP 45 HA 0.05 0.33 1.03 -0.75 4.63 5.28 1rjjA6 ASP 45 HB2 0.06 -0.05 0.12 -0.04 2.71 2.80 1rjjA6 ASP 45 HB3 0.09 0.06 0.07 -0.04 2.70 2.88 1rjjA6 LYS 46 H 0.07 0.43 -0.12 -0.55 8.42 8.25 1rjjA6 LYS 46 HA 0.03 0.02 0.82 -0.75 4.32 4.44 1rjjA6 LYS 46 HB2 0.03 0.00 0.05 -0.04 1.87 1.91 1rjjA6 LYS 46 HB3 -0.01 -0.03 -0.34 -0.04 1.79 1.36 1rjjA6 LYS 46 HG2 0.14 0.09 -0.20 -0.04 1.46 1.45 1rjjA6 LYS 46 HG3 0.09 0.07 -0.12 -0.04 1.46 1.46 1rjjA6 LYS 46 HD2 0.02 -0.10 -0.41 -0.04 1.69 1.16 1rjjA6 LYS 46 HD3 0.17 -0.19 -0.30 -0.04 1.68 1.32 1rjjA6 LYS 46 HE2 -0.05 -0.06 -0.29 -0.04 2.99 2.54 1rjjA6 LYS 46 HE3 -0.03 0.03 -0.11 -0.04 2.99 2.84 1rjjA6 GLU 47 H 0.05 -0.17 0.16 -0.55 8.60 8.09 1rjjA6 GLU 47 HA 0.07 0.23 0.51 -0.75 4.29 4.35 1rjjA6 GLU 47 HB2 0.05 -0.09 -0.09 -0.04 2.09 1.92 1rjjA6 GLU 47 HB3 0.05 -0.01 0.06 -0.04 1.99 2.05 1rjjA6 GLU 47 HG2 0.12 0.43 0.11 -0.04 2.34 2.96 1rjjA6 GLU 47 HG3 0.10 -0.18 -0.63 -0.04 2.34 1.60 1rjjA6 SER 48 H 0.05 -0.19 0.18 -0.55 8.46 7.95 1rjjA6 SER 48 HA -0.10 0.06 0.50 -0.75 4.49 4.20 1rjjA6 SER 48 HB2 0.20 -0.01 0.14 -0.04 3.95 4.24 1rjjA6 SER 48 HB3 0.05 0.04 0.10 -0.04 3.93 4.07 1rjjA6 HIS 49 H -0.33 0.15 0.18 -0.55 8.41 7.88 1rjjA6 HIS 49 HA 0.01 0.01 0.44 -0.75 4.63 4.34 1rjjA6 HIS 49 HB2 0.01 0.08 0.12 -0.04 3.26 3.43 1rjjA6 HIS 49 HB3 0.01 -0.06 0.09 -0.04 3.20 3.20 1rjjA6 HIS 49 HD2 0.01 0.02 0.04 -0.04 6.97 7.00 1rjjA6 HIS 49 HE1 0.00 0.04 -0.02 -0.04 7.75 7.73 1rjjA6 ASP 50 H 0.07 0.15 0.09 -0.55 8.40 8.16 1rjjA6 ASP 50 HA 0.06 0.14 0.17 -0.75 4.63 4.24 1rjjA6 ASP 50 HB2 0.04 -0.06 0.06 -0.04 2.71 2.71 1rjjA6 ASP 50 HB3 0.04 0.09 -0.09 -0.04 2.70 2.70 1rjjA6 MET 51 H 0.08 -0.01 -0.17 -0.55 8.47 7.82 1rjjA6 MET 51 HA 0.04 0.17 0.45 -0.75 4.52 4.43 1rjjA6 MET 51 HB2 0.03 -0.08 0.05 -0.04 2.15 2.12 1rjjA6 MET 51 HB3 0.01 0.06 -0.01 -0.04 2.03 2.05 1rjjA6 MET 51 HG2 0.02 0.03 -0.00 -0.04 2.63 2.64 1rjjA6 MET 51 HG3 0.03 0.07 -0.04 -0.04 2.56 2.58 1rjjA6 MET 51 HE3 0.02 0.04 -0.08 -0.04 2.10 2.05 1rjjA6 LEU 52 H 0.08 -0.03 -0.25 -0.55 8.37 7.62 1rjjA6 LEU 52 HA 0.00 0.13 0.52 -0.75 4.35 4.25 1rjjA6 LEU 52 HB2 0.08 0.08 0.19 -0.04 1.64 1.94 1rjjA6 LEU 52 HB3 -0.01 0.02 0.03 -0.04 1.64 1.64 1rjjA6 LEU 52 HG -0.01 -0.14 0.04 -0.04 1.64 1.48 1rjjA6 LEU 52 HD13 -0.35 0.01 -0.02 -0.04 0.93 0.52 1rjjA6 LEU 52 HD23 -0.06 0.01 -0.10 -0.04 0.89 0.70 1rjjA6 ARG 53 H 0.10 0.55 0.13 -0.55 8.46 8.68 1rjjA6 ARG 53 HA 0.03 0.07 0.34 -0.75 4.34 4.03 1rjjA6 ARG 53 HB2 0.08 0.24 -0.26 -0.04 1.90 1.92 1rjjA6 ARG 53 HB3 0.06 -0.22 -0.07 -0.04 1.80 1.53 1rjjA6 ARG 53 HG2 0.10 0.16 0.18 -0.04 1.67 2.07 1rjjA6 ARG 53 HG3 0.07 -0.49 0.25 -0.04 1.67 1.46 1rjjA6 ARG 53 HD2 0.02 0.00 0.12 -0.04 3.22 3.32 1rjjA6 ARG 53 HD3 0.02 0.06 -0.05 -0.04 3.22 3.21 1rjjA6 GLN 54 H 0.06 0.12 -1.50 -0.55 8.47 6.60 1rjjA6 GLN 54 HA 0.11 0.21 0.24 -0.75 4.36 4.16 1rjjA6 GLN 54 HB2 0.06 0.05 -0.28 -0.04 2.15 1.93 1rjjA6 GLN 54 HB3 0.20 -0.06 0.11 -0.04 2.02 2.23 1rjjA6 GLN 54 HG2 0.02 0.05 -0.00 -0.04 2.40 2.42 1rjjA6 GLN 54 HG3 -0.01 0.16 -0.17 -0.04 2.39 2.33 1rjjA6 GLN 54 HE21 -0.07 0.06 -0.03 -0.04 6.97 6.90 1rjjA6 GLN 54 HE22 -0.12 -0.06 -0.05 -0.04 7.69 7.42 1rjjA6 GLY 55 H 0.10 -0.09 -1.56 -0.55 8.43 6.34 1rjjA6 GLY 55 HA2 0.07 -0.06 0.13 -0.51 4.01 3.64 1rjjA6 GLY 55 HA3 0.05 -0.07 0.23 -0.51 4.01 3.72 1rjjA6 PHE 56 H 0.39 0.06 -1.01 -0.55 8.34 7.23 1rjjA6 PHE 56 HA 0.02 -0.02 0.35 -0.75 4.62 4.21 1rjjA6 PHE 56 HB2 0.01 0.04 0.05 -0.04 3.15 3.21 1rjjA6 PHE 56 HB3 0.03 -0.36 0.31 -0.04 3.06 2.99 1rjjA6 PHE 56 HD2 0.02 0.15 -0.06 -0.04 7.28 7.35 1rjjA6 PHE 56 HE2 0.02 0.01 -0.12 -0.04 7.38 7.25 1rjjA6 PHE 56 HZ 0.01 -0.02 -0.07 -0.04 7.32 7.20 1rjjA6 THR 57 H 0.35 0.12 0.35 -0.55 8.28 8.55 1rjjA6 THR 57 HA 0.21 0.21 0.96 -0.75 4.39 5.03 1rjjA6 THR 57 HB 0.25 0.16 0.14 -0.04 4.32 4.83 1rjjA6 THR 57 HG23 0.28 -0.03 -0.04 -0.04 1.22 1.39 1rjjA6 HIS 58 H 0.22 0.28 0.42 -0.55 8.41 8.79 1rjjA6 HIS 58 HA -0.04 0.25 0.73 -0.75 4.63 4.81 1rjjA6 HIS 58 HB2 0.00 0.11 0.05 -0.04 3.26 3.39 1rjjA6 HIS 58 HB3 -0.01 -0.08 -0.06 -0.04 3.20 3.00 1rjjA6 HIS 58 HD2 -1.72 -0.10 -0.32 -0.04 6.97 4.79 1rjjA6 HIS 58 HE1 -0.01 -0.06 -0.05 -0.04 7.75 7.58 1rjjA6 ALA 59 H -1.34 0.44 0.44 -0.55 8.40 7.40 1rjjA6 ALA 59 HA -0.13 0.33 1.04 -0.75 4.34 4.82 1rjjA6 ALA 59 HB3 -0.17 -0.03 0.02 -0.04 1.41 1.19 1rjjA6 PHE 60 H 0.10 0.30 0.35 -0.55 8.34 8.54 1rjjA6 PHE 60 HA 0.17 0.33 1.07 -0.75 4.62 5.43 1rjjA6 PHE 60 HB2 0.18 -0.05 0.13 -0.04 3.15 3.37 1rjjA6 PHE 60 HB3 0.13 0.03 0.01 -0.04 3.06 3.19 1rjjA6 PHE 60 HD2 0.26 0.07 -0.02 -0.04 7.28 7.54 1rjjA6 PHE 60 HE2 0.13 -0.01 -0.10 -0.04 7.38 7.36 1rjjA6 PHE 60 HZ -0.22 -0.03 -0.10 -0.04 7.32 6.93 1rjjA6 SER 61 H 0.29 0.36 0.19 -0.55 8.46 8.76 1rjjA6 SER 61 HA 0.16 0.24 0.97 -0.75 4.49 5.11 1rjjA6 SER 61 HB2 0.17 0.00 -0.02 -0.04 3.95 4.07 1rjjA6 SER 61 HB3 0.44 -0.10 0.20 -0.04 3.93 4.43 1rjjA6 MET 62 H 0.20 0.64 0.32 -0.55 8.47 9.09 1rjjA6 MET 62 HA -0.09 0.38 1.13 -0.75 4.52 5.18 1rjjA6 MET 62 HB2 0.38 -0.00 0.19 -0.04 2.15 2.68 1rjjA6 MET 62 HB3 -0.01 -0.01 0.01 -0.04 2.03 1.98 1rjjA6 MET 62 HG2 -0.02 0.03 -0.04 -0.04 2.63 2.56 1rjjA6 MET 62 HG3 0.20 -0.06 -0.19 -0.04 2.56 2.47 1rjjA6 MET 62 HE3 -0.07 -0.01 -0.08 -0.04 2.10 1.91 1rjjA6 THR 63 H -0.23 0.60 0.38 -0.55 8.28 8.49 1rjjA6 THR 63 HA 0.12 0.42 1.11 -0.75 4.39 5.29 1rjjA6 THR 63 HB 0.25 -0.07 0.04 -0.04 4.32 4.50 1rjjA6 THR 63 HG23 0.20 0.00 -0.17 -0.04 1.22 1.21 1rjjA6 PHE 64 H 0.36 0.53 0.30 -0.55 8.34 8.98 1rjjA6 PHE 64 HA 0.07 0.16 1.16 -0.75 4.62 5.25 1rjjA6 PHE 64 HB2 0.17 -0.03 0.07 -0.04 3.15 3.32 1rjjA6 PHE 64 HB3 0.09 0.10 0.12 -0.04 3.06 3.33 1rjjA6 PHE 64 HD2 0.20 0.02 -0.13 -0.04 7.28 7.32 1rjjA6 PHE 64 HE2 0.21 0.04 -0.18 -0.04 7.38 7.40 1rjjA6 PHE 64 HZ 0.20 0.01 -0.11 -0.04 7.32 7.38 1rjjA6 GLU 65 H 0.11 0.75 0.20 -0.55 8.60 9.11 1rjjA6 GLU 65 HA 0.17 -0.03 0.29 -0.75 4.29 3.97 1rjjA6 GLU 65 HB2 0.08 -0.03 0.08 -0.04 2.09 2.17 1rjjA6 GLU 65 HB3 0.07 -0.01 0.14 -0.04 1.99 2.15 1rjjA6 GLU 65 HG2 0.08 0.01 -0.01 -0.04 2.34 2.38 1rjjA6 GLU 65 HG3 0.11 -0.03 0.07 -0.04 2.34 2.45 1rjjA6 ASN 66 H 0.18 0.11 -0.34 -0.55 8.53 7.93 1rjjA6 ASN 66 HA 0.08 0.28 0.62 -0.75 4.76 4.99 1rjjA6 ASN 66 HB2 0.05 0.18 -0.21 -0.04 2.88 2.87 1rjjA6 ASN 66 HB3 0.04 -0.12 -0.01 -0.04 2.79 2.66 1rjjA6 ASN 66 HD21 0.03 0.22 0.15 -0.04 7.03 7.38 1rjjA6 ASN 66 HD22 -0.00 0.04 0.09 -0.04 7.74 7.83 1rjjA6 LYS 67 H -0.05 0.31 0.15 -0.55 8.42 8.28 1rjjA6 LYS 67 HA -0.20 0.07 0.43 -0.75 4.32 3.87 1rjjA6 LYS 67 HB2 -0.12 0.04 0.08 -0.04 1.87 1.83 1rjjA6 LYS 67 HB3 -0.19 0.01 0.07 -0.04 1.79 1.63 1rjjA6 LYS 67 HG2 -0.51 -0.00 0.04 -0.04 1.46 0.95 1rjjA6 LYS 67 HG3 -0.19 0.06 0.10 -0.04 1.46 1.39 1rjjA6 LYS 67 HD2 -0.31 -0.01 -0.00 -0.04 1.69 1.32 1rjjA6 LYS 67 HD3 -0.33 0.04 -0.01 -0.04 1.68 1.34 1rjjA6 LYS 67 HE2 -0.11 0.04 0.02 -0.04 2.99 2.90 1rjjA6 LYS 67 HE3 -0.12 -0.04 -0.01 -0.04 2.99 2.78 1rjjA6 ASP 68 H -0.02 0.10 -0.40 -0.55 8.40 7.53 1rjjA6 ASP 68 HA -0.03 0.08 0.34 -0.75 4.63 4.26 1rjjA6 ASP 68 HB2 -0.00 0.06 0.02 -0.04 2.71 2.75 1rjjA6 ASP 68 HB3 -0.01 0.03 0.07 -0.04 2.70 2.75 1rjjA6 GLY 69 H 0.05 0.29 -0.28 -0.55 8.43 7.95 1rjjA6 GLY 69 HA2 0.06 0.10 0.50 -0.51 4.01 4.17 1rjjA6 GLY 69 HA3 0.20 0.08 0.29 -0.51 4.01 4.07 1rjjA6 TYR 70 H -0.18 0.19 -0.27 -0.55 8.29 7.47 1rjjA6 TYR 70 HA -0.89 0.03 0.41 -0.75 4.56 3.36 1rjjA6 TYR 70 HB2 -1.07 -0.02 0.07 -0.04 3.06 2.00 1rjjA6 TYR 70 HB3 -0.47 0.12 0.18 -0.04 2.98 2.76 1rjjA6 TYR 70 HD2 -0.59 0.01 -0.15 -0.04 7.15 6.38 1rjjA6 TYR 70 HE2 -0.26 0.01 -0.08 -0.04 6.85 6.49 1rjjA6 VAL 71 H -0.09 0.52 -0.08 -0.55 8.24 8.04 1rjjA6 VAL 71 HA -0.23 0.05 0.40 -0.75 4.13 3.59 1rjjA6 VAL 71 HB -0.10 0.00 0.03 -0.04 2.12 2.01 1rjjA6 VAL 71 HG13 -0.04 0.02 -0.03 -0.04 0.97 0.88 1rjjA6 VAL 71 HG23 -0.06 0.02 -0.01 -0.04 0.95 0.86 1rjjA6 ALA 72 H -0.07 0.26 -0.47 -0.55 8.40 7.57 1rjjA6 ALA 72 HA -0.03 0.04 0.36 -0.75 4.34 3.95 1rjjA6 ALA 72 HB3 0.12 0.02 0.13 -0.04 1.41 1.64 1rjjA6 PHE 73 H 0.11 0.54 -0.01 -0.55 8.34 8.42 1rjjA6 PHE 73 HA 0.06 0.00 0.40 -0.75 4.62 4.33 1rjjA6 PHE 73 HB2 -0.02 -0.01 0.08 -0.04 3.15 3.16 1rjjA6 PHE 73 HB3 -0.17 0.07 0.17 -0.04 3.06 3.09 1rjjA6 PHE 73 HD2 -0.07 -0.02 -0.01 -0.04 7.28 7.13 1rjjA6 PHE 73 HE2 -0.02 -0.02 -0.19 -0.04 7.38 7.12 1rjjA6 PHE 73 HZ 0.06 0.01 -0.09 -0.04 7.32 7.26 1rjjA6 THR 74 H -0.68 0.40 -0.07 -0.55 8.28 7.38 1rjjA6 THR 74 HA -1.38 -0.06 0.34 -0.75 4.39 2.55 1rjjA6 THR 74 HB -1.20 -0.03 0.09 -0.04 4.32 3.14 1rjjA6 THR 74 HG23 -0.50 -0.03 -0.05 -0.04 1.22 0.60 1rjjA6 SER 75 H -0.27 0.33 -0.64 -0.55 8.46 7.33 1rjjA6 SER 75 HA -0.15 -0.02 0.47 -0.75 4.49 4.03 1rjjA6 SER 75 HB2 -0.22 0.14 0.18 -0.04 3.95 4.00 1rjjA6 SER 75 HB3 -0.18 -0.14 0.10 -0.04 3.93 3.67 1rjjA6 HIS 76 H -0.01 0.50 -0.23 -0.55 8.41 8.13 1rjjA6 HIS 76 HA -0.01 0.11 0.62 -0.75 4.63 4.59 1rjjA6 HIS 76 HB2 0.11 0.17 0.30 -0.04 3.26 3.80 1rjjA6 HIS 76 HB3 0.07 -0.19 0.07 -0.04 3.20 3.10 1rjjA6 HIS 76 HD2 0.01 -0.03 0.03 -0.04 6.97 6.94 1rjjA6 HIS 76 HE1 -0.00 -0.07 -0.05 -0.04 7.75 7.59 1rjjA6 PRO 77 HA 0.04 0.04 0.35 -0.51 4.44 4.36 1rjjA6 PRO 77 HB2 0.07 0.02 -0.01 -0.04 2.28 2.32 1rjjA6 PRO 77 HB3 0.04 0.01 0.14 -0.04 2.02 2.17 1rjjA6 PRO 77 HG2 0.04 0.03 0.10 -0.04 2.03 2.16 1rjjA6 PRO 77 HG3 0.01 0.06 0.14 -0.04 2.03 2.20 1rjjA6 PRO 77 HD2 0.12 0.07 0.25 -0.04 3.68 4.07 1rjjA6 PRO 77 HD3 -0.02 0.32 0.33 -0.04 3.65 4.24 1rjjA6 LEU 78 H 0.17 0.03 -1.14 -0.55 8.37 6.89 1rjjA6 LEU 78 HA 0.13 0.04 0.44 -0.75 4.35 4.20 1rjjA6 LEU 78 HB2 0.12 -0.02 -0.01 -0.04 1.64 1.69 1rjjA6 LEU 78 HB3 0.27 0.08 -0.03 -0.04 1.64 1.92 1rjjA6 LEU 78 HG 0.15 -0.04 -0.00 -0.04 1.64 1.71 1rjjA6 LEU 78 HD13 0.05 0.00 -0.05 -0.04 0.93 0.89 1rjjA6 LEU 78 HD23 -0.01 0.01 -0.15 -0.04 0.89 0.70 1rjjA6 HIS 79 H 0.17 0.85 0.03 -0.55 8.41 8.91 1rjjA6 HIS 79 HA 0.15 0.04 0.48 -0.75 4.63 4.55 1rjjA6 HIS 79 HB2 -1.05 0.06 -0.05 -0.04 3.26 2.19 1rjjA6 HIS 79 HB3 -0.31 0.24 0.15 -0.04 3.20 3.24 1rjjA6 HIS 79 HD2 -0.22 0.08 -0.09 -0.04 6.97 6.70 1rjjA6 HIS 79 HE1 -0.00 -0.02 -0.07 -0.04 7.75 7.62 1rjjA6 VAL 80 H 0.05 0.27 -0.12 -0.55 8.24 7.88 1rjjA6 VAL 80 HA -0.08 0.06 0.38 -0.75 4.13 3.74 1rjjA6 VAL 80 HB 0.01 0.09 0.08 -0.04 2.12 2.25 1rjjA6 VAL 80 HG13 0.03 0.04 0.07 -0.04 0.97 1.07 1rjjA6 VAL 80 HG23 0.00 -0.00 -0.10 -0.04 0.95 0.81 1rjjA6 GLU 81 H 0.05 0.37 -0.11 -0.55 8.60 8.37 1rjjA6 GLU 81 HA 0.02 0.01 0.37 -0.75 4.29 3.93 1rjjA6 GLU 81 HB2 0.05 0.06 0.13 -0.04 2.09 2.29 1rjjA6 GLU 81 HB3 0.09 0.08 0.01 -0.04 1.99 2.13 1rjjA6 GLU 81 HG2 0.02 -0.03 0.06 -0.04 2.34 2.34 1rjjA6 GLU 81 HG3 0.03 0.01 -0.01 -0.04 2.34 2.33 1rjjA6 PHE 82 H 0.17 0.26 -0.72 -0.55 8.34 7.50 1rjjA6 PHE 82 HA 0.03 -0.02 0.43 -0.75 4.62 4.30 1rjjA6 PHE 82 HB2 0.08 0.15 0.14 -0.04 3.15 3.48 1rjjA6 PHE 82 HB3 -0.02 0.19 0.13 -0.04 3.06 3.32 1rjjA6 PHE 82 HD2 0.04 0.04 -0.13 -0.04 7.28 7.19 1rjjA6 PHE 82 HE2 0.05 -0.01 -0.07 -0.04 7.38 7.31 1rjjA6 PHE 82 HZ -0.03 -0.01 -0.08 -0.04 7.32 7.15 1rjjA6 SER 83 H 0.01 0.55 -0.20 -0.55 8.46 8.27 1rjjA6 SER 83 HA 0.24 -0.03 0.40 -0.75 4.49 4.34 1rjjA6 SER 83 HB2 -0.12 0.04 0.14 -0.04 3.95 3.98 1rjjA6 SER 83 HB3 0.02 0.09 0.15 -0.04 3.93 4.15 1rjjA6 ALA 84 H -0.01 0.41 -0.19 -0.55 8.40 8.06 1rjjA6 ALA 84 HA -0.07 0.01 0.36 -0.75 4.34 3.89 1rjjA6 ALA 84 HB3 -0.05 0.03 0.08 -0.04 1.41 1.43 1rjjA6 ALA 85 H -0.17 0.30 -0.51 -0.55 8.40 7.47 1rjjA6 ALA 85 HA -0.18 0.03 0.46 -0.75 4.34 3.90 1rjjA6 ALA 85 HB3 -0.32 0.03 0.04 -0.04 1.41 1.11 1rjjA6 PHE 86 H -0.34 0.85 0.06 -0.55 8.34 8.36 1rjjA6 PHE 86 HA -0.23 -0.06 0.21 -0.75 4.62 3.79 1rjjA6 PHE 86 HB2 0.07 -0.08 0.03 -0.04 3.15 3.13 1rjjA6 PHE 86 HB3 -0.14 0.10 0.16 -0.04 3.06 3.15 1rjjA6 PHE 86 HD2 0.03 0.02 -0.05 -0.04 7.28 7.24 1rjjA6 PHE 86 HE2 0.05 -0.04 -0.14 -0.04 7.38 7.21 1rjjA6 PHE 86 HZ 0.05 -0.02 -0.10 -0.04 7.32 7.22 1rjjA6 THR 87 H -0.83 0.31 -0.73 -0.55 8.28 6.48 1rjjA6 THR 87 HA -0.89 0.08 0.56 -0.75 4.39 3.39 1rjjA6 THR 87 HB -0.45 0.02 0.16 -0.04 4.32 4.00 1rjjA6 THR 87 HG23 -0.26 -0.01 -0.05 -0.04 1.22 0.86 1rjjA6 ALA 88 H -0.29 0.42 0.14 -0.55 8.40 8.12 1rjjA6 ALA 88 HA -0.11 -0.03 0.36 -0.75 4.34 3.80 1rjjA6 ALA 88 HB3 -0.11 0.01 0.14 -0.04 1.41 1.41 1rjjA6 VAL 89 H -0.17 0.45 -1.24 -0.55 8.24 6.72 1rjjA6 VAL 89 HA -0.02 0.04 0.85 -0.75 4.13 4.25 1rjjA6 VAL 89 HB 0.00 -0.19 0.02 -0.04 2.12 1.91 1rjjA6 VAL 89 HG13 -0.09 -0.00 -0.22 -0.04 0.97 0.61 1rjjA6 VAL 89 HG23 -0.06 0.02 -0.38 -0.04 0.95 0.49 1rjjA6 ILE 90 H -0.09 0.84 0.17 -0.55 8.25 8.62 1rjjA6 ILE 90 HA 0.13 0.03 1.01 -0.75 4.18 4.59 1rjjA6 ILE 90 HB 0.18 0.32 0.18 -0.04 1.89 2.52 1rjjA6 ILE 90 HG12 0.24 -0.11 -0.01 -0.04 1.49 1.57 1rjjA6 ILE 90 HG13 0.17 -0.06 -0.56 -0.04 1.21 0.72 1rjjA6 ILE 90 HG23 0.22 -0.04 0.05 -0.04 0.93 1.12 1rjjA6 ILE 90 HD13 0.43 -0.04 -0.02 -0.04 0.88 1.20 1rjjA6 ASP 91 H 0.09 0.30 0.42 -0.55 8.40 8.67 1rjjA6 ASP 91 HA 0.01 0.21 0.89 -0.75 4.63 4.99 1rjjA6 ASP 91 HB2 0.00 -0.16 -0.10 -0.04 2.71 2.42 1rjjA6 ASP 91 HB3 -0.02 0.06 -0.11 -0.04 2.70 2.59 1rjjA6 LYS 92 H 0.09 0.04 0.35 -0.55 8.42 8.34 1rjjA6 LYS 92 HA 0.09 0.20 0.90 -0.75 4.32 4.75 1rjjA6 LYS 92 HB2 -0.01 0.09 -0.02 -0.04 1.87 1.89 1rjjA6 LYS 92 HB3 -0.01 -0.14 0.16 -0.04 1.79 1.76 1rjjA6 LYS 92 HG2 0.18 -0.03 -0.25 -0.04 1.46 1.31 1rjjA6 LYS 92 HG3 0.12 0.05 -0.13 -0.04 1.46 1.46 1rjjA6 LYS 92 HD2 0.16 0.01 -0.10 -0.04 1.69 1.72 1rjjA6 LYS 92 HD3 -0.02 0.03 -0.05 -0.04 1.68 1.60 1rjjA6 LYS 92 HE2 -0.33 -0.01 -0.06 -0.04 2.99 2.54 1rjjA6 LYS 92 HE3 -0.41 -0.07 -0.17 -0.04 2.99 2.29 1rjjA6 ILE 93 H 0.15 0.22 0.14 -0.55 8.25 8.21 1rjjA6 ILE 93 HA 0.20 0.21 1.07 -0.75 4.18 4.91 1rjjA6 ILE 93 HB 0.34 0.02 -0.15 -0.04 1.89 2.05 1rjjA6 ILE 93 HG12 -0.10 -0.02 -0.10 -0.04 1.49 1.23 1rjjA6 ILE 93 HG13 0.10 0.01 -0.14 -0.04 1.21 1.14 1rjjA6 ILE 93 HG23 0.13 -0.01 0.02 -0.04 0.93 1.03 1rjjA6 ILE 93 HD13 0.14 0.01 -0.04 -0.04 0.88 0.95 1rjjA6 VAL 94 H 0.16 0.40 0.30 -0.55 8.24 8.54 1rjjA6 VAL 94 HA 0.09 0.16 0.89 -0.75 4.13 4.52 1rjjA6 VAL 94 HB 0.08 -0.07 0.17 -0.04 2.12 2.26 1rjjA6 VAL 94 HG13 0.04 0.01 -0.02 -0.04 0.97 0.96 1rjjA6 VAL 94 HG23 0.19 0.05 -0.20 -0.04 0.95 0.95 1rjjA6 LEU 95 H 0.05 0.22 0.18 -0.55 8.37 8.27 1rjjA6 LEU 95 HA -0.06 0.42 1.25 -0.75 4.35 5.21 1rjjA6 LEU 95 HB2 0.13 -0.03 0.04 -0.04 1.64 1.74 1rjjA6 LEU 95 HB3 -0.10 0.03 0.02 -0.04 1.64 1.55 1rjjA6 LEU 95 HG 0.09 0.04 -0.70 -0.04 1.64 1.03 1rjjA6 LEU 95 HD13 0.09 0.01 -0.10 -0.04 0.93 0.88 1rjjA6 LEU 95 HD23 0.27 0.00 -0.11 -0.04 0.89 1.01 1rjjA6 LEU 96 H -0.13 0.55 0.32 -0.55 8.37 8.57 1rjjA6 LEU 96 HA 0.01 0.17 0.97 -0.75 4.35 4.75 1rjjA6 LEU 96 HB2 -0.05 -0.04 0.07 -0.04 1.64 1.59 1rjjA6 LEU 96 HB3 -0.02 0.04 0.01 -0.04 1.64 1.63 1rjjA6 LEU 96 HG -0.03 -0.02 -0.37 -0.04 1.64 1.18 1rjjA6 LEU 96 HD13 -0.07 0.04 -0.06 -0.04 0.93 0.80 1rjjA6 LEU 96 HD23 -0.05 0.01 -0.07 -0.04 0.89 0.73 1rjjA6 ASP 97 H 0.07 0.23 0.18 -0.55 8.40 8.34 1rjjA6 ASP 97 HA -0.02 0.40 1.14 -0.75 4.63 5.39 1rjjA6 ASP 97 HB2 0.22 0.01 0.04 -0.04 2.71 2.94 1rjjA6 ASP 97 HB3 0.44 -0.05 -0.02 -0.04 2.70 3.03 1rjjA6 PHE 98 H -0.30 0.41 0.21 -0.55 8.34 8.11 1rjjA6 PHE 98 HA -0.11 0.14 0.66 -0.75 4.62 4.56 1rjjA6 PHE 98 HB2 -0.07 0.06 -0.21 -0.04 3.15 2.89 1rjjA6 PHE 98 HB3 -0.11 -0.06 -0.04 -0.04 3.06 2.81 1rjjA6 PHE 98 HD2 -0.04 -0.01 -0.07 -0.04 7.28 7.12 1rjjA6 PHE 98 HE2 -0.01 -0.04 0.03 -0.04 7.38 7.32 1rjjA6 PHE 98 HZ -0.00 -0.04 0.01 -0.04 7.32 7.25 1rjjA6 PRO 99 HA -0.12 0.01 0.51 -0.51 4.44 4.33 1rjjA6 PRO 99 HB2 -0.43 0.06 0.09 -0.04 2.28 1.96 1rjjA6 PRO 99 HB3 -0.07 -0.20 0.17 -0.04 2.02 1.88 1rjjA6 PRO 99 HG2 -0.32 0.23 0.16 -0.04 2.03 2.05 1rjjA6 PRO 99 HG3 0.04 -0.04 0.20 -0.04 2.03 2.20 1rjjA6 PRO 99 HD2 -1.22 0.14 0.24 -0.04 3.68 2.80 1rjjA6 PRO 99 HD3 -0.18 0.15 0.16 -0.04 3.65 3.74 1rjjA6 VAL 100 H 0.00 0.76 0.43 -0.55 8.24 8.88 1rjjA6 VAL 100 HA 0.11 0.16 0.92 -0.75 4.13 4.56 1rjjA6 VAL 100 HB 0.06 0.02 -0.05 -0.04 2.12 2.11 1rjjA6 VAL 100 HG13 0.05 -0.04 -0.19 -0.04 0.97 0.74 1rjjA6 VAL 100 HG23 0.04 0.01 -0.11 -0.04 0.95 0.85 1rjjA6 ALA 101 H 0.07 0.23 0.05 -0.55 8.40 8.20 1rjjA6 ALA 101 HA 0.04 0.13 0.83 -0.75 4.34 4.59 1rjjA6 ALA 101 HB3 0.04 0.03 0.07 -0.04 1.41 1.51 1rjjA6 ALA 102 H 0.05 0.16 -0.04 -0.55 8.40 8.01 1rjjA6 ALA 102 HA 0.02 0.02 0.30 -0.75 4.34 3.93 1rjjA6 ALA 102 HB3 0.03 0.01 0.14 -0.04 1.41 1.55 1rjjA6 VAL 103 H 0.02 0.61 0.42 -0.55 8.24 8.74 1rjjA6 VAL 103 HA 0.01 0.03 0.60 -0.75 4.13 4.01 1rjjA6 VAL 103 HB 0.01 -0.06 0.02 -0.04 2.12 2.05 1rjjA6 VAL 103 HG13 0.02 -0.00 -0.17 -0.04 0.97 0.78 1rjjA6 VAL 103 HG23 0.02 -0.01 -0.13 -0.04 0.95 0.79 1rjjA6 LYS 104 H 0.00 0.20 0.06 -0.55 8.42 8.12 1rjjA6 LYS 104 HA 0.00 0.24 0.77 -0.75 4.32 4.58 1rjjA6 LYS 104 HB2 -0.01 0.02 0.01 -0.04 1.87 1.85 1rjjA6 LYS 104 HB3 -0.01 0.01 0.17 -0.04 1.79 1.91 1rjjA6 LYS 104 HG2 -0.00 -0.04 -0.05 -0.04 1.46 1.33 1rjjA6 LYS 104 HG3 -0.01 0.04 -0.01 -0.04 1.46 1.43 1rjjA6 LYS 104 HD2 -0.00 0.02 0.01 -0.04 1.69 1.67 1rjjA6 LYS 104 HD3 0.00 0.06 -0.36 -0.04 1.68 1.34 1rjjA6 LYS 104 HE2 -0.01 0.01 -0.04 -0.04 2.99 2.91 1rjjA6 LYS 104 HE3 0.00 0.03 -0.06 -0.04 2.99 2.91 1rjjA6 SER 105 H 0.00 0.07 -0.30 -0.55 8.46 7.70 1rjjA6 SER 105 HA 0.00 0.07 0.31 -0.75 4.49 4.12 1rjjA6 SER 105 HB2 0.00 0.04 -0.34 -0.04 3.95 3.62 1rjjA6 SER 105 HB3 0.00 -0.01 0.23 -0.04 3.93 4.11 1rjjA6 SER 106 H -0.00 1.28 0.05 -0.55 8.46 9.24 1rjjA6 SER 106 HA -0.01 -0.02 0.26 -0.75 4.49 3.97 1rjjA6 SER 106 HB2 -0.00 0.11 -0.38 -0.04 3.95 3.63 1rjjA6 SER 106 HB3 -0.01 0.01 0.17 -0.04 3.93 4.06 1rjjA6 VAL 107 H -0.00 0.04 -0.24 -0.55 8.24 7.49 1rjjA6 VAL 107 HA -0.00 0.21 0.60 -0.75 4.13 4.19 1rjjA6 VAL 107 HB -0.00 -0.07 0.06 -0.04 2.12 2.06 1rjjA6 VAL 107 HG13 -0.00 0.01 -0.08 -0.04 0.97 0.86 1rjjA6 VAL 107 HG23 0.00 0.01 -0.08 -0.04 0.95 0.83 1rjjA6 VAL 108 H -0.00 0.03 -0.07 -0.55 8.24 7.65 1rjjA6 VAL 108 HA -0.00 0.26 0.75 -0.75 4.13 4.39 1rjjA6 VAL 108 HB -0.00 -0.01 0.18 -0.04 2.12 2.24 1rjjA6 VAL 108 HG13 -0.00 0.01 -0.10 -0.04 0.97 0.84 1rjjA6 VAL 108 HG23 -0.00 -0.01 0.04 -0.04 0.95 0.93 1rjjA6 ALA 109 H -0.01 0.32 -0.62 -0.55 8.40 7.55 1rjjA6 ALA 109 HA -0.01 0.06 0.48 -0.75 4.34 4.12 1rjjA6 ALA 109 HB3 -0.01 0.01 0.07 -0.04 1.41 1.44 1rjjA6 THR 110 H -0.01 0.45 0.24 -0.55 8.28 8.42 1rjjA6 THR 110 HA -0.01 0.22 0.73 -0.75 4.39 4.58 1rjjA6 THR 110 HB -0.01 0.09 -0.04 -0.04 4.32 4.32 1rjjA6 THR 110 HG23 -0.01 0.02 -0.36 -0.04 1.22 0.84 1rjjA6 PRO 111 HA -0.01 0.13 0.30 -0.51 4.44 4.35 1rjjA6 PRO 111 HB2 -0.01 0.03 0.07 -0.04 2.28 2.33 1rjjA6 PRO 111 HB3 -0.01 0.03 0.04 -0.04 2.02 2.04 1rjjA6 PRO 111 HG2 -0.01 0.03 0.06 -0.04 2.03 2.08 1rjjA6 PRO 111 HG3 -0.01 0.04 0.05 -0.04 2.03 2.08 1rjjA6 PRO 111 HD2 -0.01 0.11 0.15 -0.04 3.68 3.89 1rjjA6 PRO 111 HD3 -0.01 0.15 0.13 -0.04 3.65 3.89