============================================================================= 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 2.097 6.094 -22.479 -99.200 -91.000 HIS 8 0.900 9.222 1.806 -15.742 -99.200 -91.000 PHE 14 1.000 25.536 1.357 -1.787 -99.200 -91.000 PHE 40 1.000 13.204 13.335 -24.463 -99.200 -91.000 TRP 42 1.040 16.715 13.468 -18.437 -99.200 -91.000 TRP6 42 1.020 18.143 14.218 -20.211 -99.200 -91.000 HIS 49 0.900 19.521 14.196 7.478 -99.200 -91.000 PHE 56 1.000 14.841 6.079 -1.806 -99.200 -91.000 HIS 58 0.900 21.644 6.944 -10.680 -99.200 -91.000 PHE 60 1.000 19.738 4.770 -13.606 -99.200 -91.000 PHE 64 1.000 10.429 4.637 -22.736 -99.200 -91.000 TYR 70 0.840 7.620 0.095 -21.699 -99.200 -91.000 PHE 73 1.000 13.276 -0.685 -22.075 -99.200 -91.000 HIS 76 0.900 16.175 -3.374 -30.032 -99.200 -91.000 HIS 79 0.900 14.061 -4.220 -19.478 -99.200 -91.000 PHE 82 1.000 21.218 -2.331 -17.173 -99.200 -91.000 PHE 86 1.000 18.873 -1.169 -12.756 -99.200 -91.000 PHE 98 1.000 -0.891 8.598 -13.870 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1rjjA9 MET 1 HA 0.02 0.01 0.16 -0.75 4.52 3.96 1rjjA9 MET 1 HB2 -0.04 0.02 0.03 -0.04 2.15 2.12 1rjjA9 MET 1 HB3 -0.07 -0.11 -0.04 -0.04 2.03 1.77 1rjjA9 MET 1 HG2 -0.02 0.04 -0.23 -0.04 2.63 2.38 1rjjA9 MET 1 HG3 -0.01 0.02 -0.01 -0.04 2.56 2.52 1rjjA9 MET 1 HE3 -0.02 0.00 -0.01 -0.04 2.10 2.04 1rjjA9 ALA 2 H 0.08 0.16 0.07 -0.55 8.40 8.17 1rjjA9 ALA 2 HA -0.04 -0.05 0.34 -0.75 4.34 3.84 1rjjA9 ALA 2 HB3 0.22 0.03 0.08 -0.04 1.41 1.70 1rjjA9 THR 3 H -0.20 0.06 -0.03 -0.55 8.28 7.56 1rjjA9 THR 3 HA -0.02 0.26 0.80 -0.75 4.39 4.67 1rjjA9 THR 3 HB -0.05 0.01 -0.12 -0.04 4.32 4.12 1rjjA9 THR 3 HG23 -0.10 -0.03 -0.18 -0.04 1.22 0.88 1rjjA9 SER 4 H -0.16 -0.01 -0.19 -0.55 8.46 7.55 1rjjA9 SER 4 HA -0.01 0.10 0.47 -0.75 4.49 4.30 1rjjA9 SER 4 HB2 -0.09 0.06 0.06 -0.04 3.95 3.94 1rjjA9 SER 4 HB3 -0.02 -0.11 0.28 -0.04 3.93 4.03 1rjjA9 GLY 5 H -0.09 0.30 0.33 -0.55 8.43 8.43 1rjjA9 GLY 5 HA2 0.11 0.46 0.84 -0.51 4.01 4.90 1rjjA9 GLY 5 HA3 0.07 -0.12 0.27 -0.51 4.01 3.72 1rjjA9 PHE 6 H 0.32 0.34 0.27 -0.55 8.34 8.71 1rjjA9 PHE 6 HA 0.06 0.07 0.98 -0.75 4.62 4.97 1rjjA9 PHE 6 HB2 0.14 -0.04 0.03 -0.04 3.15 3.24 1rjjA9 PHE 6 HB3 0.03 0.06 -0.06 -0.04 3.06 3.05 1rjjA9 PHE 6 HD2 -0.02 -0.01 -0.15 -0.04 7.28 7.06 1rjjA9 PHE 6 HE2 -0.07 0.04 0.03 -0.04 7.38 7.34 1rjjA9 PHE 6 HZ -0.06 0.05 0.07 -0.04 7.32 7.33 1rjjA9 LYS 7 H 0.19 0.28 0.15 -0.55 8.42 8.49 1rjjA9 LYS 7 HA 0.22 0.24 1.06 -0.75 4.32 5.08 1rjjA9 LYS 7 HB2 0.13 -0.07 -0.01 -0.04 1.87 1.88 1rjjA9 LYS 7 HB3 0.16 0.02 0.11 -0.04 1.79 2.04 1rjjA9 LYS 7 HG2 0.14 0.10 -0.19 -0.04 1.46 1.47 1rjjA9 LYS 7 HG3 0.12 -0.05 -0.12 -0.04 1.46 1.37 1rjjA9 LYS 7 HD2 0.09 -0.03 -0.13 -0.04 1.69 1.58 1rjjA9 LYS 7 HD3 0.10 -0.01 -0.10 -0.04 1.68 1.63 1rjjA9 LYS 7 HE2 0.09 0.04 -0.29 -0.04 2.99 2.79 1rjjA9 LYS 7 HE3 0.07 -0.03 -0.13 -0.04 2.99 2.86 1rjjA9 HIS 8 H 0.26 0.86 0.41 -0.55 8.41 9.40 1rjjA9 HIS 8 HA 0.16 0.19 0.97 -0.75 4.63 5.20 1rjjA9 HIS 8 HB2 0.32 -0.04 -0.09 -0.04 3.26 3.41 1rjjA9 HIS 8 HB3 0.22 -0.03 0.13 -0.04 3.20 3.48 1rjjA9 HIS 8 HD2 0.10 -0.03 -0.17 -0.04 6.97 6.82 1rjjA9 HIS 8 HE1 0.14 0.00 -0.11 -0.04 7.75 7.75 1rjjA9 LEU 9 H -0.24 0.46 0.29 -0.55 8.37 8.33 1rjjA9 LEU 9 HA 0.07 0.32 1.20 -0.75 4.35 5.18 1rjjA9 LEU 9 HB2 0.06 -0.02 -0.09 -0.04 1.64 1.54 1rjjA9 LEU 9 HB3 0.01 -0.04 0.10 -0.04 1.64 1.68 1rjjA9 LEU 9 HG 0.08 0.12 0.14 -0.04 1.64 1.94 1rjjA9 LEU 9 HD13 0.06 -0.02 -0.09 -0.04 0.93 0.83 1rjjA9 LEU 9 HD23 0.03 -0.02 -0.30 -0.04 0.89 0.56 1rjjA9 VAL 10 H 0.14 0.35 0.38 -0.55 8.24 8.55 1rjjA9 VAL 10 HA 0.05 0.40 1.24 -0.75 4.13 5.06 1rjjA9 VAL 10 HB 0.19 -0.01 -0.07 -0.04 2.12 2.19 1rjjA9 VAL 10 HG13 0.43 0.00 0.10 -0.04 0.97 1.46 1rjjA9 VAL 10 HG23 0.32 0.03 -0.07 -0.04 0.95 1.19 1rjjA9 VAL 11 H 0.01 0.53 0.37 -0.55 8.24 8.60 1rjjA9 VAL 11 HA 0.02 0.18 1.12 -0.75 4.13 4.69 1rjjA9 VAL 11 HB -0.50 0.00 0.02 -0.04 2.12 1.60 1rjjA9 VAL 11 HG13 -0.06 -0.00 0.00 -0.04 0.97 0.87 1rjjA9 VAL 11 HG23 -0.08 -0.00 -0.18 -0.04 0.95 0.65 1rjjA9 VAL 12 H 0.06 0.46 0.41 -0.55 8.24 8.61 1rjjA9 VAL 12 HA -0.03 0.31 1.07 -0.75 4.13 4.73 1rjjA9 VAL 12 HB -0.01 0.06 0.23 -0.04 2.12 2.35 1rjjA9 VAL 12 HG13 0.18 0.04 -0.27 -0.04 0.97 0.87 1rjjA9 VAL 12 HG23 0.12 0.03 -0.05 -0.04 0.95 1.02 1rjjA9 LYS 13 H 0.01 0.27 0.38 -0.55 8.42 8.53 1rjjA9 LYS 13 HA 0.16 0.16 0.81 -0.75 4.32 4.69 1rjjA9 LYS 13 HB2 0.14 0.03 -0.07 -0.04 1.87 1.92 1rjjA9 LYS 13 HB3 0.01 -0.06 0.04 -0.04 1.79 1.74 1rjjA9 LYS 13 HG2 -0.06 0.02 -0.02 -0.04 1.46 1.36 1rjjA9 LYS 13 HG3 -0.18 0.06 -0.12 -0.04 1.46 1.17 1rjjA9 LYS 13 HD2 -0.07 -0.37 0.19 -0.04 1.69 1.40 1rjjA9 LYS 13 HD3 0.08 0.11 0.14 -0.04 1.68 1.97 1rjjA9 LYS 13 HE2 -0.21 0.00 0.18 -0.04 2.99 2.92 1rjjA9 LYS 13 HE3 -0.10 0.06 0.14 -0.04 2.99 3.05 1rjjA9 PHE 14 H -0.00 0.28 0.18 -0.55 8.34 8.24 1rjjA9 PHE 14 HA -0.02 0.13 0.99 -0.75 4.62 4.97 1rjjA9 PHE 14 HB2 -0.01 -0.37 0.18 -0.04 3.15 2.90 1rjjA9 PHE 14 HB3 -0.00 0.09 0.08 -0.04 3.06 3.19 1rjjA9 PHE 14 HD2 0.02 -0.06 -0.18 -0.04 7.28 7.02 1rjjA9 PHE 14 HE2 0.01 0.09 -0.02 -0.04 7.38 7.42 1rjjA9 PHE 14 HZ 0.01 0.03 0.02 -0.04 7.32 7.33 1rjjA9 LYS 15 H 0.10 -0.01 0.10 -0.55 8.42 8.05 1rjjA9 LYS 15 HA -0.16 0.24 0.81 -0.75 4.32 4.46 1rjjA9 LYS 15 HB2 -0.04 0.03 0.07 -0.04 1.87 1.90 1rjjA9 LYS 15 HB3 -0.07 0.01 -0.11 -0.04 1.79 1.57 1rjjA9 LYS 15 HG2 0.00 -0.07 -0.05 -0.04 1.46 1.30 1rjjA9 LYS 15 HG3 0.01 0.05 -0.23 -0.04 1.46 1.25 1rjjA9 LYS 15 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.60 1rjjA9 LYS 15 HD3 -0.02 0.02 0.04 -0.04 1.68 1.68 1rjjA9 LYS 15 HE2 -0.00 -0.04 -0.03 -0.04 2.99 2.88 1rjjA9 LYS 15 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.96 1rjjA9 GLU 16 H 0.13 -0.20 0.10 -0.55 8.60 8.08 1rjjA9 GLU 16 HA 0.06 0.21 0.73 -0.75 4.29 4.54 1rjjA9 GLU 16 HB2 0.05 -0.11 0.11 -0.04 2.09 2.09 1rjjA9 GLU 16 HB3 0.03 0.04 0.01 -0.04 1.99 2.04 1rjjA9 GLU 16 HG2 0.02 0.02 -0.02 -0.04 2.34 2.32 1rjjA9 GLU 16 HG3 0.03 -0.07 -0.03 -0.04 2.34 2.22 1rjjA9 ASP 17 H 0.15 -0.05 -0.01 -0.55 8.40 7.94 1rjjA9 ASP 17 HA -0.02 0.05 0.18 -0.75 4.63 4.09 1rjjA9 ASP 17 HB2 0.04 0.24 0.44 -0.04 2.71 3.38 1rjjA9 ASP 17 HB3 0.01 -0.05 -0.19 -0.04 2.70 2.43 1rjjA9 THR 18 H 0.04 0.03 0.11 -0.55 8.28 7.91 1rjjA9 THR 18 HA -0.03 0.08 0.41 -0.75 4.39 4.10 1rjjA9 THR 18 HB -0.06 -0.08 0.16 -0.04 4.32 4.30 1rjjA9 THR 18 HG23 -0.03 -0.02 -0.20 -0.04 1.22 0.92 1rjjA9 LYS 19 H -0.04 0.20 0.23 -0.55 8.42 8.26 1rjjA9 LYS 19 HA -0.06 0.08 0.51 -0.75 4.32 4.10 1rjjA9 LYS 19 HB2 0.00 -0.04 0.24 -0.04 1.87 2.03 1rjjA9 LYS 19 HB3 -0.01 -0.06 0.16 -0.04 1.79 1.83 1rjjA9 LYS 19 HG2 -0.01 0.01 0.08 -0.04 1.46 1.49 1rjjA9 LYS 19 HG3 -0.03 0.16 0.12 -0.04 1.46 1.67 1rjjA9 LYS 19 HD2 -0.02 0.23 0.14 -0.04 1.69 1.99 1rjjA9 LYS 19 HD3 -0.02 -0.10 0.15 -0.04 1.68 1.67 1rjjA9 LYS 19 HE2 -0.01 0.04 -0.02 -0.04 2.99 2.95 1rjjA9 LYS 19 HE3 -0.00 -0.04 0.01 -0.04 2.99 2.91 1rjjA9 VAL 20 H -0.07 0.55 0.35 -0.55 8.24 8.53 1rjjA9 VAL 20 HA 0.02 0.09 0.34 -0.75 4.13 3.83 1rjjA9 VAL 20 HB -0.08 0.01 0.01 -0.04 2.12 2.02 1rjjA9 VAL 20 HG13 -0.04 0.10 0.05 -0.04 0.97 1.04 1rjjA9 VAL 20 HG23 -0.02 -0.00 0.07 -0.04 0.95 0.96 1rjjA9 ASP 21 H -0.00 0.15 -0.08 -0.55 8.40 7.92 1rjjA9 ASP 21 HA 0.04 0.12 0.41 -0.75 4.63 4.45 1rjjA9 ASP 21 HB2 0.02 0.07 0.01 -0.04 2.71 2.78 1rjjA9 ASP 21 HB3 0.02 0.04 0.09 -0.04 2.70 2.80 1rjjA9 GLU 22 H 0.02 0.07 -0.25 -0.55 8.60 7.89 1rjjA9 GLU 22 HA 0.04 0.10 0.46 -0.75 4.29 4.13 1rjjA9 GLU 22 HB2 0.02 0.03 0.10 -0.04 2.09 2.20 1rjjA9 GLU 22 HB3 0.03 0.05 0.03 -0.04 1.99 2.06 1rjjA9 GLU 22 HG2 0.02 0.04 0.01 -0.04 2.34 2.36 1rjjA9 GLU 22 HG3 0.01 -0.09 0.02 -0.04 2.34 2.24 1rjjA9 ILE 23 H 0.06 0.44 -0.33 -0.55 8.25 7.87 1rjjA9 ILE 23 HA 0.20 0.04 0.42 -0.75 4.18 4.07 1rjjA9 ILE 23 HB 0.10 0.05 0.24 -0.04 1.89 2.24 1rjjA9 ILE 23 HG12 0.06 -0.05 -0.01 -0.04 1.49 1.45 1rjjA9 ILE 23 HG13 0.04 -0.05 -0.17 -0.04 1.21 0.99 1rjjA9 ILE 23 HG23 0.36 -0.01 -0.15 -0.04 0.93 1.09 1rjjA9 ILE 23 HD13 0.12 -0.01 -0.07 -0.04 0.88 0.88 1rjjA9 LEU 24 H 0.09 0.81 -0.13 -0.55 8.37 8.59 1rjjA9 LEU 24 HA 0.12 -0.05 0.33 -0.75 4.35 4.00 1rjjA9 LEU 24 HB2 0.09 0.08 0.12 -0.04 1.64 1.89 1rjjA9 LEU 24 HB3 0.07 0.17 0.17 -0.04 1.64 2.01 1rjjA9 LEU 24 HG 0.08 -0.03 -0.10 -0.04 1.64 1.55 1rjjA9 LEU 24 HD13 0.21 -0.01 -0.02 -0.04 0.93 1.07 1rjjA9 LEU 24 HD23 0.09 -0.01 -0.04 -0.04 0.89 0.89 1rjjA9 LYS 25 H 0.06 0.39 -0.53 -0.55 8.42 7.78 1rjjA9 LYS 25 HA 0.02 -0.01 0.37 -0.75 4.32 3.95 1rjjA9 LYS 25 HB2 0.03 -0.01 0.12 -0.04 1.87 1.97 1rjjA9 LYS 25 HB3 0.04 0.20 0.11 -0.04 1.79 2.10 1rjjA9 LYS 25 HG2 0.01 -0.04 0.04 -0.04 1.46 1.43 1rjjA9 LYS 25 HG3 0.02 -0.03 0.02 -0.04 1.46 1.43 1rjjA9 LYS 25 HD2 0.02 -0.02 -0.04 -0.04 1.69 1.60 1rjjA9 LYS 25 HD3 0.03 -0.01 -0.01 -0.04 1.68 1.64 1rjjA9 LYS 25 HE2 0.05 0.07 -0.12 -0.04 2.99 2.95 1rjjA9 LYS 25 HE3 0.02 -0.01 -0.51 -0.04 2.99 2.45 1rjjA9 GLY 26 H 0.08 0.39 -0.39 -0.55 8.43 7.96 1rjjA9 GLY 26 HA2 0.01 -0.00 0.41 -0.51 4.01 3.92 1rjjA9 GLY 26 HA3 0.11 0.06 0.34 -0.51 4.01 4.01 1rjjA9 LEU 27 H -0.10 0.47 -0.07 -0.55 8.37 8.13 1rjjA9 LEU 27 HA -0.39 -0.04 0.32 -0.75 4.35 3.48 1rjjA9 LEU 27 HB2 -0.17 0.00 0.09 -0.04 1.64 1.52 1rjjA9 LEU 27 HB3 -0.06 0.12 0.05 -0.04 1.64 1.71 1rjjA9 LEU 27 HG -0.36 -0.04 -0.00 -0.04 1.64 1.20 1rjjA9 LEU 27 HD13 -0.09 -0.00 -0.10 -0.04 0.93 0.69 1rjjA9 LEU 27 HD23 -0.15 -0.02 -0.17 -0.04 0.89 0.51 1rjjA9 GLU 28 H -0.06 0.51 -0.42 -0.55 8.60 8.08 1rjjA9 GLU 28 HA -0.07 -0.05 0.32 -0.75 4.29 3.74 1rjjA9 GLU 28 HB2 -0.03 0.28 0.13 -0.04 2.09 2.42 1rjjA9 GLU 28 HB3 -0.03 -0.08 0.06 -0.04 1.99 1.91 1rjjA9 GLU 28 HG2 -0.00 0.28 0.10 -0.04 2.34 2.68 1rjjA9 GLU 28 HG3 0.01 -0.07 0.03 -0.04 2.34 2.27 1rjjA9 ASN 29 H -0.10 0.62 -0.41 -0.55 8.53 8.09 1rjjA9 ASN 29 HA -0.07 -0.02 0.44 -0.75 4.76 4.36 1rjjA9 ASN 29 HB2 -0.14 0.09 0.18 -0.04 2.88 2.97 1rjjA9 ASN 29 HB3 -0.07 -0.11 0.07 -0.04 2.79 2.64 1rjjA9 ASN 29 HD21 0.00 -0.05 0.05 -0.04 7.03 6.99 1rjjA9 ASN 29 HD22 0.01 -0.04 -0.03 -0.04 7.74 7.64 1rjjA9 LEU 30 H -0.22 0.37 -0.05 -0.55 8.37 7.93 1rjjA9 LEU 30 HA -0.14 -0.04 0.32 -0.75 4.35 3.73 1rjjA9 LEU 30 HB2 -0.28 0.24 0.24 -0.04 1.64 1.80 1rjjA9 LEU 30 HB3 -0.24 -0.06 -0.07 -0.04 1.64 1.23 1rjjA9 LEU 30 HG -0.44 -0.03 -0.04 -0.04 1.64 1.10 1rjjA9 LEU 30 HD13 -0.10 -0.01 -0.06 -0.04 0.93 0.72 1rjjA9 LEU 30 HD23 -0.44 0.01 -0.10 -0.04 0.89 0.33 1rjjA9 VAL 31 H -0.15 0.52 -0.27 -0.55 8.24 7.80 1rjjA9 VAL 31 HA -0.15 -0.07 0.29 -0.75 4.13 3.44 1rjjA9 VAL 31 HB -0.09 0.34 0.09 -0.04 2.12 2.41 1rjjA9 VAL 31 HG13 -0.09 -0.02 -0.09 -0.04 0.97 0.73 1rjjA9 VAL 31 HG23 -0.13 -0.00 0.00 -0.04 0.95 0.78 1rjjA9 SER 32 H -0.11 0.53 -0.61 -0.55 8.46 7.72 1rjjA9 SER 32 HA -0.08 -0.05 0.38 -0.75 4.49 3.98 1rjjA9 SER 32 HB2 -0.10 -0.12 0.08 -0.04 3.95 3.77 1rjjA9 SER 32 HB3 -0.08 0.02 0.24 -0.04 3.93 4.07 1rjjA9 GLN 33 H -0.13 0.49 -0.10 -0.55 8.47 8.18 1rjjA9 GLN 33 HA -0.23 0.03 0.50 -0.75 4.36 3.92 1rjjA9 GLN 33 HB2 -0.03 0.05 0.03 -0.04 2.15 2.15 1rjjA9 GLN 33 HB3 -0.10 -0.07 0.01 -0.04 2.02 1.82 1rjjA9 GLN 33 HG2 -0.15 0.10 0.11 -0.04 2.40 2.43 1rjjA9 GLN 33 HG3 -0.11 0.01 0.07 -0.04 2.39 2.33 1rjjA9 GLN 33 HE21 -0.22 0.05 -0.05 -0.04 6.97 6.71 1rjjA9 GLN 33 HE22 -0.40 -0.01 -0.07 -0.04 7.69 7.17 1rjjA9 ILE 34 H -0.11 0.63 -0.44 -0.55 8.25 7.79 1rjjA9 ILE 34 HA -0.08 0.07 0.75 -0.75 4.18 4.17 1rjjA9 ILE 34 HB -0.16 0.10 0.11 -0.04 1.89 1.89 1rjjA9 ILE 34 HG12 -0.15 0.15 -0.18 -0.04 1.49 1.27 1rjjA9 ILE 34 HG13 -0.24 -0.04 -0.16 -0.04 1.21 0.73 1rjjA9 ILE 34 HG23 -0.24 -0.04 0.01 -0.04 0.93 0.63 1rjjA9 ILE 34 HD13 -0.06 -0.02 -0.29 -0.04 0.88 0.46 1rjjA9 ASP 35 H -0.08 0.38 -0.50 -0.55 8.40 7.66 1rjjA9 ASP 35 HA -0.06 0.06 0.40 -0.75 4.63 4.27 1rjjA9 ASP 35 HB2 -0.05 -0.00 0.04 -0.04 2.71 2.66 1rjjA9 ASP 35 HB3 -0.04 -0.04 0.11 -0.04 2.70 2.69 1rjjA9 THR 36 H -0.06 0.04 -0.95 -0.55 8.28 6.77 1rjjA9 THR 36 HA -0.03 0.12 0.39 -0.75 4.39 4.11 1rjjA9 THR 36 HB -0.01 -0.01 0.09 -0.04 4.32 4.35 1rjjA9 THR 36 HG23 -0.01 0.02 -0.00 -0.04 1.22 1.19 1rjjA9 VAL 37 H -0.09 0.73 -0.53 -0.55 8.24 7.80 1rjjA9 VAL 37 HA -0.19 0.03 0.36 -0.75 4.13 3.57 1rjjA9 VAL 37 HB -0.06 -0.06 0.22 -0.04 2.12 2.18 1rjjA9 VAL 37 HG13 -0.05 0.05 0.00 -0.04 0.97 0.93 1rjjA9 VAL 37 HG23 -0.03 0.00 -0.31 -0.04 0.95 0.58 1rjjA9 LYS 38 H -0.14 -0.05 -0.86 -0.55 8.42 6.82 1rjjA9 LYS 38 HA -0.11 0.23 0.94 -0.75 4.32 4.62 1rjjA9 LYS 38 HB2 -0.02 -0.03 0.06 -0.04 1.87 1.84 1rjjA9 LYS 38 HB3 0.02 -0.21 0.27 -0.04 1.79 1.83 1rjjA9 LYS 38 HG2 0.01 -0.02 0.10 -0.04 1.46 1.50 1rjjA9 LYS 38 HG3 -0.02 0.32 -0.05 -0.04 1.46 1.67 1rjjA9 LYS 38 HD2 0.03 -0.13 0.03 -0.04 1.69 1.59 1rjjA9 LYS 38 HD3 0.02 0.02 0.02 -0.04 1.68 1.70 1rjjA9 LYS 38 HE2 0.00 0.16 0.05 -0.04 2.99 3.16 1rjjA9 LYS 38 HE3 0.02 -0.11 0.02 -0.04 2.99 2.88 1rjjA9 SER 39 H -0.66 0.36 -0.20 -0.55 8.46 7.41 1rjjA9 SER 39 HA -0.32 -0.07 0.53 -0.75 4.49 3.87 1rjjA9 SER 39 HB2 -0.29 -0.06 -0.13 -0.04 3.95 3.43 1rjjA9 SER 39 HB3 -0.59 0.15 0.25 -0.04 3.93 3.70 1rjjA9 PHE 40 H -0.39 0.77 0.44 -0.55 8.34 8.60 1rjjA9 PHE 40 HA -0.46 0.17 0.79 -0.75 4.62 4.36 1rjjA9 PHE 40 HB2 -0.17 -0.07 0.00 -0.04 3.15 2.87 1rjjA9 PHE 40 HB3 -0.44 -0.00 0.06 -0.04 3.06 2.63 1rjjA9 PHE 40 HD2 -0.04 -0.05 -0.12 -0.04 7.28 7.03 1rjjA9 PHE 40 HE2 0.05 -0.01 -0.10 -0.04 7.38 7.28 1rjjA9 PHE 40 HZ 0.04 0.03 -0.05 -0.04 7.32 7.31 1rjjA9 GLU 41 H -1.06 0.21 0.14 -0.55 8.60 7.35 1rjjA9 GLU 41 HA -0.37 0.33 0.80 -0.75 4.29 4.30 1rjjA9 GLU 41 HB2 -0.35 -0.02 0.03 -0.04 2.09 1.71 1rjjA9 GLU 41 HB3 -0.21 0.01 -0.03 -0.04 1.99 1.72 1rjjA9 GLU 41 HG2 -0.39 0.16 -0.03 -0.04 2.34 2.04 1rjjA9 GLU 41 HG3 -0.42 -0.15 -0.72 -0.04 2.34 1.01 1rjjA9 TRP 42 H -0.04 0.25 0.26 -0.55 7.97 7.89 1rjjA9 TRP 42 HA 0.09 0.22 0.96 -0.75 4.62 5.13 1rjjA9 TRP 42 HB2 0.03 -0.03 0.04 -0.04 3.23 3.23 1rjjA9 TRP 42 HB3 0.03 0.03 0.16 -0.04 3.23 3.41 1rjjA9 TRP 42 HD1 0.01 0.01 -0.03 -0.04 7.22 7.17 1rjjA9 TRP 42 HE1 -0.06 0.00 -0.08 -0.04 10.20 10.02 1rjjA9 TRP 42 HE3 0.05 0.01 0.11 -0.04 7.59 7.71 1rjjA9 TRP 42 HZ2 -0.01 0.01 -0.01 -0.04 7.44 7.39 1rjjA9 TRP 42 HZ3 0.05 0.01 0.04 -0.04 7.13 7.19 1rjjA9 TRP 42 HH2 0.09 0.02 0.02 -0.04 7.19 7.28 1rjjA9 GLY 43 H 0.32 0.19 0.23 -0.55 8.43 8.63 1rjjA9 GLY 43 HA2 0.02 0.33 1.10 -0.51 4.01 4.95 1rjjA9 GLY 43 HA3 0.30 0.00 0.34 -0.51 4.01 4.14 1rjjA9 GLU 44 H -1.25 0.37 0.35 -0.55 8.60 7.53 1rjjA9 GLU 44 HA -0.11 0.12 0.79 -0.75 4.29 4.34 1rjjA9 GLU 44 HB2 -0.26 -0.08 -0.04 -0.04 2.09 1.68 1rjjA9 GLU 44 HB3 -0.11 0.05 0.04 -0.04 1.99 1.92 1rjjA9 GLU 44 HG2 -0.05 0.21 -0.29 -0.04 2.34 2.17 1rjjA9 GLU 44 HG3 -0.13 -0.10 -0.61 -0.04 2.34 1.46 1rjjA9 ASP 45 H -0.05 0.22 0.22 -0.55 8.40 8.25 1rjjA9 ASP 45 HA 0.03 0.38 1.05 -0.75 4.63 5.33 1rjjA9 ASP 45 HB2 0.16 -0.04 -0.00 -0.04 2.71 2.79 1rjjA9 ASP 45 HB3 0.05 -0.05 0.08 -0.04 2.70 2.74 1rjjA9 LYS 46 H 0.05 0.47 0.08 -0.55 8.42 8.47 1rjjA9 LYS 46 HA 0.00 0.04 0.83 -0.75 4.32 4.45 1rjjA9 LYS 46 HB2 -0.02 0.00 -0.05 -0.04 1.87 1.76 1rjjA9 LYS 46 HB3 -0.01 0.04 -0.07 -0.04 1.79 1.70 1rjjA9 LYS 46 HG2 0.02 0.06 -0.21 -0.04 1.46 1.29 1rjjA9 LYS 46 HG3 0.01 -0.11 -0.53 -0.04 1.46 0.79 1rjjA9 LYS 46 HD2 0.13 -0.24 -0.29 -0.04 1.69 1.25 1rjjA9 LYS 46 HD3 0.07 0.06 0.12 -0.04 1.68 1.88 1rjjA9 LYS 46 HE2 -0.05 -0.02 -0.10 -0.04 2.99 2.77 1rjjA9 LYS 46 HE3 -0.05 -0.12 -0.25 -0.04 2.99 2.53 1rjjA9 GLU 47 H 0.01 0.04 0.15 -0.55 8.60 8.25 1rjjA9 GLU 47 HA 0.02 0.29 0.81 -0.75 4.29 4.65 1rjjA9 GLU 47 HB2 0.02 -0.05 0.01 -0.04 2.09 2.03 1rjjA9 GLU 47 HB3 0.03 0.04 0.17 -0.04 1.99 2.18 1rjjA9 GLU 47 HG2 0.08 0.17 -0.02 -0.04 2.34 2.52 1rjjA9 GLU 47 HG3 0.04 -0.14 -0.42 -0.04 2.34 1.78 1rjjA9 SER 48 H 0.00 -0.11 0.08 -0.55 8.46 7.89 1rjjA9 SER 48 HA 0.02 0.10 0.34 -0.75 4.49 4.19 1rjjA9 SER 48 HB2 0.03 -0.06 0.22 -0.04 3.95 4.11 1rjjA9 SER 48 HB3 0.01 0.05 0.16 -0.04 3.93 4.10 1rjjA9 HIS 49 H 0.09 0.05 0.14 -0.55 8.41 8.14 1rjjA9 HIS 49 HA -0.02 0.22 0.45 -0.75 4.63 4.52 1rjjA9 HIS 49 HB2 -0.02 0.11 0.13 -0.04 3.26 3.44 1rjjA9 HIS 49 HB3 -0.03 -0.14 0.09 -0.04 3.20 3.08 1rjjA9 HIS 49 HD2 -0.02 0.10 0.06 -0.04 6.97 7.07 1rjjA9 HIS 49 HE1 -0.02 0.11 0.04 -0.04 7.75 7.83 1rjjA9 ASP 50 H -1.16 0.19 0.14 -0.55 8.40 7.02 1rjjA9 ASP 50 HA -0.20 0.15 0.24 -0.75 4.63 4.06 1rjjA9 ASP 50 HB2 -0.41 -0.08 0.09 -0.04 2.71 2.27 1rjjA9 ASP 50 HB3 -0.17 0.09 -0.08 -0.04 2.70 2.50 1rjjA9 MET 51 H 0.35 0.05 -0.14 -0.55 8.47 8.18 1rjjA9 MET 51 HA 0.02 0.16 0.38 -0.75 4.52 4.32 1rjjA9 MET 51 HB2 0.18 0.01 0.06 -0.04 2.15 2.35 1rjjA9 MET 51 HB3 0.14 -0.05 -0.01 -0.04 2.03 2.06 1rjjA9 MET 51 HG2 0.01 0.00 -0.03 -0.04 2.63 2.57 1rjjA9 MET 51 HG3 0.02 0.04 -0.05 -0.04 2.56 2.52 1rjjA9 MET 51 HE3 0.00 0.00 -0.01 -0.04 2.10 2.05 1rjjA9 LEU 52 H 0.15 -0.06 -0.45 -0.55 8.37 7.47 1rjjA9 LEU 52 HA -0.01 0.21 0.64 -0.75 4.35 4.43 1rjjA9 LEU 52 HB2 0.04 -0.16 0.10 -0.04 1.64 1.59 1rjjA9 LEU 52 HB3 0.00 0.06 0.00 -0.04 1.64 1.66 1rjjA9 LEU 52 HG 0.04 -0.11 -0.02 -0.04 1.64 1.51 1rjjA9 LEU 52 HD13 -0.01 0.00 0.01 -0.04 0.93 0.89 1rjjA9 LEU 52 HD23 -0.01 0.03 -0.15 -0.04 0.89 0.72 1rjjA9 ARG 53 H -0.01 0.54 -0.06 -0.55 8.46 8.37 1rjjA9 ARG 53 HA -0.06 0.01 0.23 -0.75 4.34 3.77 1rjjA9 ARG 53 HB2 -0.04 -0.15 -0.41 -0.04 1.90 1.26 1rjjA9 ARG 53 HB3 -0.04 -0.03 -0.48 -0.04 1.80 1.21 1rjjA9 ARG 53 HG2 -0.14 0.10 -0.37 -0.04 1.67 1.22 1rjjA9 ARG 53 HG3 -0.12 -0.06 -0.29 -0.04 1.67 1.16 1rjjA9 ARG 53 HD2 -0.07 0.06 -0.15 -0.04 3.22 3.02 1rjjA9 ARG 53 HD3 -0.04 -0.07 -0.50 -0.04 3.22 2.57 1rjjA9 GLN 54 H -0.14 0.08 -1.46 -0.55 8.47 6.41 1rjjA9 GLN 54 HA -0.32 0.07 0.21 -0.75 4.36 3.56 1rjjA9 GLN 54 HB2 -0.32 0.02 -0.56 -0.04 2.15 1.25 1rjjA9 GLN 54 HB3 -1.64 -0.13 0.01 -0.04 2.02 0.23 1rjjA9 GLN 54 HG2 -0.13 0.09 -0.03 -0.04 2.40 2.30 1rjjA9 GLN 54 HG3 0.01 -0.05 -0.06 -0.04 2.39 2.25 1rjjA9 GLN 54 HE21 0.12 -0.02 -0.00 -0.04 6.97 7.03 1rjjA9 GLN 54 HE22 0.07 -0.01 -0.01 -0.04 7.69 7.71 1rjjA9 GLY 55 H -0.26 -0.01 -1.87 -0.55 8.43 5.75 1rjjA9 GLY 55 HA2 -0.14 -0.04 0.22 -0.51 4.01 3.54 1rjjA9 GLY 55 HA3 -0.21 0.05 0.48 -0.51 4.01 3.82 1rjjA9 PHE 56 H -0.93 0.09 -0.63 -0.55 8.34 6.31 1rjjA9 PHE 56 HA 0.01 -0.00 0.31 -0.75 4.62 4.18 1rjjA9 PHE 56 HB2 0.02 -0.08 0.16 -0.04 3.15 3.21 1rjjA9 PHE 56 HB3 0.04 0.17 0.11 -0.04 3.06 3.34 1rjjA9 PHE 56 HD2 0.00 -0.03 -0.11 -0.04 7.28 7.11 1rjjA9 PHE 56 HE2 0.00 -0.02 -0.05 -0.04 7.38 7.27 1rjjA9 PHE 56 HZ 0.01 -0.03 -0.03 -0.04 7.32 7.23 1rjjA9 THR 57 H 0.31 0.03 0.33 -0.55 8.28 8.40 1rjjA9 THR 57 HA 0.18 0.20 0.64 -0.75 4.39 4.66 1rjjA9 THR 57 HB 0.37 0.02 -0.08 -0.04 4.32 4.59 1rjjA9 THR 57 HG23 0.25 -0.01 -0.07 -0.04 1.22 1.35 1rjjA9 HIS 58 H 0.20 0.26 0.42 -0.55 8.41 8.75 1rjjA9 HIS 58 HA -0.02 0.25 0.69 -0.75 4.63 4.80 1rjjA9 HIS 58 HB2 -0.01 0.10 0.11 -0.04 3.26 3.43 1rjjA9 HIS 58 HB3 0.01 -0.09 -0.04 -0.04 3.20 3.04 1rjjA9 HIS 58 HD2 -1.12 -0.11 -0.38 -0.04 6.97 5.31 1rjjA9 HIS 58 HE1 -0.08 -0.07 -0.01 -0.04 7.75 7.54 1rjjA9 ALA 59 H -1.07 0.37 0.41 -0.55 8.40 7.57 1rjjA9 ALA 59 HA 0.03 0.25 1.02 -0.75 4.34 4.88 1rjjA9 ALA 59 HB3 -0.04 0.01 0.03 -0.04 1.41 1.36 1rjjA9 PHE 60 H 0.19 0.39 0.36 -0.55 8.34 8.73 1rjjA9 PHE 60 HA 0.15 0.31 1.05 -0.75 4.62 5.38 1rjjA9 PHE 60 HB2 0.14 -0.05 0.14 -0.04 3.15 3.33 1rjjA9 PHE 60 HB3 0.07 0.03 0.02 -0.04 3.06 3.13 1rjjA9 PHE 60 HD2 0.31 0.06 -0.05 -0.04 7.28 7.56 1rjjA9 PHE 60 HE2 0.30 -0.01 -0.10 -0.04 7.38 7.53 1rjjA9 PHE 60 HZ -0.17 -0.02 -0.10 -0.04 7.32 6.98 1rjjA9 SER 61 H 0.21 0.34 0.17 -0.55 8.46 8.64 1rjjA9 SER 61 HA 0.12 0.21 0.99 -0.75 4.49 5.06 1rjjA9 SER 61 HB2 0.30 -0.08 0.18 -0.04 3.95 4.30 1rjjA9 SER 61 HB3 0.16 0.04 0.01 -0.04 3.93 4.10 1rjjA9 MET 62 H 0.09 0.63 0.34 -0.55 8.47 8.98 1rjjA9 MET 62 HA -0.22 0.38 1.15 -0.75 4.52 5.07 1rjjA9 MET 62 HB2 0.09 0.02 0.22 -0.04 2.15 2.43 1rjjA9 MET 62 HB3 -0.38 -0.00 0.04 -0.04 2.03 1.64 1rjjA9 MET 62 HG2 -0.19 0.02 -0.05 -0.04 2.63 2.36 1rjjA9 MET 62 HG3 0.02 -0.03 -0.14 -0.04 2.56 2.37 1rjjA9 MET 62 HE3 0.07 0.01 -0.07 -0.04 2.10 2.06 1rjjA9 THR 63 H -0.29 0.61 0.39 -0.55 8.28 8.45 1rjjA9 THR 63 HA 0.07 0.36 1.10 -0.75 4.39 5.17 1rjjA9 THR 63 HB 0.20 -0.05 0.02 -0.04 4.32 4.45 1rjjA9 THR 63 HG23 0.16 -0.01 -0.20 -0.04 1.22 1.13 1rjjA9 PHE 64 H 0.33 0.49 0.34 -0.55 8.34 8.95 1rjjA9 PHE 64 HA 0.04 0.17 1.19 -0.75 4.62 5.26 1rjjA9 PHE 64 HB2 0.21 -0.06 0.13 -0.04 3.15 3.40 1rjjA9 PHE 64 HB3 0.12 0.08 0.17 -0.04 3.06 3.38 1rjjA9 PHE 64 HD2 0.10 0.05 -0.13 -0.04 7.28 7.26 1rjjA9 PHE 64 HE2 -0.01 0.05 -0.19 -0.04 7.38 7.19 1rjjA9 PHE 64 HZ -0.56 0.02 -0.11 -0.04 7.32 6.62 1rjjA9 GLU 65 H 0.09 0.68 0.20 -0.55 8.60 9.03 1rjjA9 GLU 65 HA 0.17 -0.02 0.29 -0.75 4.29 3.97 1rjjA9 GLU 65 HB2 0.07 -0.04 0.06 -0.04 2.09 2.13 1rjjA9 GLU 65 HB3 0.09 -0.03 0.15 -0.04 1.99 2.16 1rjjA9 GLU 65 HG2 0.10 0.03 0.01 -0.04 2.34 2.44 1rjjA9 GLU 65 HG3 0.12 -0.03 0.06 -0.04 2.34 2.45 1rjjA9 ASN 66 H 0.25 0.07 -0.42 -0.55 8.53 7.88 1rjjA9 ASN 66 HA 0.35 0.24 0.55 -0.75 4.76 5.15 1rjjA9 ASN 66 HB2 0.12 -0.16 0.14 -0.04 2.88 2.94 1rjjA9 ASN 66 HB3 0.14 0.30 0.11 -0.04 2.79 3.29 1rjjA9 ASN 66 HD21 0.07 0.09 -0.04 -0.04 7.03 7.11 1rjjA9 ASN 66 HD22 0.06 0.03 -0.04 -0.04 7.74 7.75 1rjjA9 LYS 67 H 0.13 0.29 0.15 -0.55 8.42 8.43 1rjjA9 LYS 67 HA -0.20 0.06 0.42 -0.75 4.32 3.85 1rjjA9 LYS 67 HB2 -0.11 0.05 0.08 -0.04 1.87 1.84 1rjjA9 LYS 67 HB3 -0.22 0.03 0.07 -0.04 1.79 1.63 1rjjA9 LYS 67 HG2 -1.13 -0.00 0.04 -0.04 1.46 0.33 1rjjA9 LYS 67 HG3 -0.44 0.01 0.10 -0.04 1.46 1.09 1rjjA9 LYS 67 HD2 -0.40 0.00 0.00 -0.04 1.69 1.26 1rjjA9 LYS 67 HD3 -0.64 0.04 0.00 -0.04 1.68 1.04 1rjjA9 LYS 67 HE2 -0.08 0.01 0.02 -0.04 2.99 2.91 1rjjA9 LYS 67 HE3 -0.13 -0.02 -0.00 -0.04 2.99 2.80 1rjjA9 ASP 68 H 0.04 0.09 -0.44 -0.55 8.40 7.55 1rjjA9 ASP 68 HA 0.00 0.08 0.36 -0.75 4.63 4.32 1rjjA9 ASP 68 HB2 0.03 0.03 0.07 -0.04 2.71 2.79 1rjjA9 ASP 68 HB3 0.05 0.01 0.02 -0.04 2.70 2.74 1rjjA9 GLY 69 H 0.11 0.27 -0.19 -0.55 8.43 8.08 1rjjA9 GLY 69 HA2 0.11 0.11 0.53 -0.51 4.01 4.24 1rjjA9 GLY 69 HA3 0.28 0.08 0.32 -0.51 4.01 4.18 1rjjA9 TYR 70 H -0.09 0.18 -0.21 -0.55 8.29 7.61 1rjjA9 TYR 70 HA -0.93 0.04 0.38 -0.75 4.56 3.30 1rjjA9 TYR 70 HB2 -1.05 -0.03 0.07 -0.04 3.06 2.02 1rjjA9 TYR 70 HB3 -0.42 0.09 0.18 -0.04 2.98 2.79 1rjjA9 TYR 70 HD2 -0.64 0.01 -0.16 -0.04 7.15 6.32 1rjjA9 TYR 70 HE2 -0.25 0.01 -0.09 -0.04 6.85 6.48 1rjjA9 VAL 71 H -0.03 0.62 -0.08 -0.55 8.24 8.20 1rjjA9 VAL 71 HA -0.18 0.05 0.46 -0.75 4.13 3.70 1rjjA9 VAL 71 HB -0.07 -0.01 0.05 -0.04 2.12 2.05 1rjjA9 VAL 71 HG13 -0.01 0.02 -0.01 -0.04 0.97 0.93 1rjjA9 VAL 71 HG23 -0.03 0.03 0.01 -0.04 0.95 0.92 1rjjA9 ALA 72 H -0.03 0.27 -0.45 -0.55 8.40 7.65 1rjjA9 ALA 72 HA 0.02 0.02 0.41 -0.75 4.34 4.04 1rjjA9 ALA 72 HB3 0.07 0.03 0.18 -0.04 1.41 1.65 1rjjA9 PHE 73 H 0.13 0.61 0.04 -0.55 8.34 8.58 1rjjA9 PHE 73 HA -0.06 -0.01 0.36 -0.75 4.62 4.17 1rjjA9 PHE 73 HB2 -0.08 -0.03 0.04 -0.04 3.15 3.03 1rjjA9 PHE 73 HB3 -0.02 0.14 0.12 -0.04 3.06 3.26 1rjjA9 PHE 73 HD2 -0.43 0.04 -0.01 -0.04 7.28 6.84 1rjjA9 PHE 73 HE2 -0.89 -0.03 -0.07 -0.04 7.38 6.35 1rjjA9 PHE 73 HZ -1.24 -0.01 -0.09 -0.04 7.32 5.94 1rjjA9 THR 74 H -0.82 0.40 -0.30 -0.55 8.28 7.01 1rjjA9 THR 74 HA -1.33 -0.03 0.46 -0.75 4.39 2.75 1rjjA9 THR 74 HB -1.29 -0.04 0.06 -0.04 4.32 3.01 1rjjA9 THR 74 HG23 -0.46 -0.02 0.01 -0.04 1.22 0.71 1rjjA9 SER 75 H -0.30 0.45 -0.22 -0.55 8.46 7.84 1rjjA9 SER 75 HA -0.18 -0.05 0.42 -0.75 4.49 3.92 1rjjA9 SER 75 HB2 -0.18 0.10 0.23 -0.04 3.95 4.06 1rjjA9 SER 75 HB3 -0.21 -0.13 0.06 -0.04 3.93 3.61 1rjjA9 HIS 76 H -0.04 0.35 -0.29 -0.55 8.41 7.88 1rjjA9 HIS 76 HA -0.08 0.09 0.52 -0.75 4.63 4.41 1rjjA9 HIS 76 HB2 -0.09 0.14 0.15 -0.04 3.26 3.41 1rjjA9 HIS 76 HB3 -0.05 -0.14 0.07 -0.04 3.20 3.04 1rjjA9 HIS 76 HD2 -0.04 -0.03 0.03 -0.04 6.97 6.89 1rjjA9 HIS 76 HE1 -0.04 -0.04 0.01 -0.04 7.75 7.64 1rjjA9 PRO 77 HA -0.02 0.10 0.43 -0.51 4.44 4.43 1rjjA9 PRO 77 HB2 0.00 -0.01 0.11 -0.04 2.28 2.34 1rjjA9 PRO 77 HB3 -0.02 0.07 0.15 -0.04 2.02 2.18 1rjjA9 PRO 77 HG2 0.04 0.02 -0.00 -0.04 2.03 2.04 1rjjA9 PRO 77 HG3 0.01 0.06 0.08 -0.04 2.03 2.14 1rjjA9 PRO 77 HD2 0.12 0.08 0.22 -0.04 3.68 4.07 1rjjA9 PRO 77 HD3 -0.04 0.22 0.24 -0.04 3.65 4.02 1rjjA9 LEU 78 H 0.06 0.14 -0.79 -0.55 8.37 7.24 1rjjA9 LEU 78 HA 0.05 0.08 0.45 -0.75 4.35 4.18 1rjjA9 LEU 78 HB2 0.01 0.01 0.00 -0.04 1.64 1.62 1rjjA9 LEU 78 HB3 0.02 0.10 -0.03 -0.04 1.64 1.69 1rjjA9 LEU 78 HG -0.03 -0.04 -0.11 -0.04 1.64 1.42 1rjjA9 LEU 78 HD13 0.00 -0.00 -0.01 -0.04 0.93 0.88 1rjjA9 LEU 78 HD23 -0.09 0.00 -0.26 -0.04 0.89 0.50 1rjjA9 HIS 79 H 0.05 0.43 -0.11 -0.55 8.41 8.23 1rjjA9 HIS 79 HA 0.12 0.07 0.51 -0.75 4.63 4.58 1rjjA9 HIS 79 HB2 -0.29 0.10 0.02 -0.04 3.26 3.05 1rjjA9 HIS 79 HB3 -0.28 0.17 0.15 -0.04 3.20 3.20 1rjjA9 HIS 79 HD2 0.24 -0.03 0.01 -0.04 6.97 7.14 1rjjA9 HIS 79 HE1 0.05 0.00 -0.07 -0.04 7.75 7.68 1rjjA9 VAL 80 H -0.05 0.23 -0.11 -0.55 8.24 7.76 1rjjA9 VAL 80 HA -0.24 0.08 0.37 -0.75 4.13 3.58 1rjjA9 VAL 80 HB -0.10 0.10 0.09 -0.04 2.12 2.17 1rjjA9 VAL 80 HG13 -0.03 0.03 0.08 -0.04 0.97 1.01 1rjjA9 VAL 80 HG23 -0.06 0.00 -0.10 -0.04 0.95 0.75 1rjjA9 GLU 81 H -0.00 0.34 -0.09 -0.55 8.60 8.30 1rjjA9 GLU 81 HA -0.00 0.03 0.38 -0.75 4.29 3.95 1rjjA9 GLU 81 HB2 0.02 0.04 0.14 -0.04 2.09 2.24 1rjjA9 GLU 81 HB3 0.06 0.06 0.06 -0.04 1.99 2.13 1rjjA9 GLU 81 HG2 0.03 0.01 -0.02 -0.04 2.34 2.33 1rjjA9 GLU 81 HG3 0.03 -0.03 -0.10 -0.04 2.34 2.20 1rjjA9 PHE 82 H 0.16 0.24 -0.57 -0.55 8.34 7.62 1rjjA9 PHE 82 HA 0.03 -0.00 0.43 -0.75 4.62 4.33 1rjjA9 PHE 82 HB2 0.02 0.08 0.14 -0.04 3.15 3.34 1rjjA9 PHE 82 HB3 0.04 0.06 0.18 -0.04 3.06 3.30 1rjjA9 PHE 82 HD2 -0.03 0.03 -0.11 -0.04 7.28 7.13 1rjjA9 PHE 82 HE2 -0.45 0.00 -0.04 -0.04 7.38 6.84 1rjjA9 PHE 82 HZ 0.09 -0.01 -0.07 -0.04 7.32 7.29 1rjjA9 SER 83 H 0.05 0.81 -0.12 -0.55 8.46 8.65 1rjjA9 SER 83 HA 0.07 -0.04 0.33 -0.75 4.49 4.09 1rjjA9 SER 83 HB2 -0.20 0.07 0.13 -0.04 3.95 3.92 1rjjA9 SER 83 HB3 -0.05 -0.08 0.00 -0.04 3.93 3.76 1rjjA9 ALA 84 H -0.05 0.50 -0.36 -0.55 8.40 7.95 1rjjA9 ALA 84 HA -0.02 0.02 0.37 -0.75 4.34 3.95 1rjjA9 ALA 84 HB3 -0.03 0.03 0.09 -0.04 1.41 1.46 1rjjA9 ALA 85 H -0.09 0.40 -0.13 -0.55 8.40 8.04 1rjjA9 ALA 85 HA -0.07 0.00 0.45 -0.75 4.34 3.97 1rjjA9 ALA 85 HB3 -0.12 0.02 0.07 -0.04 1.41 1.33 1rjjA9 PHE 86 H -0.26 0.89 -0.08 -0.55 8.34 8.34 1rjjA9 PHE 86 HA -0.33 -0.07 0.22 -0.75 4.62 3.68 1rjjA9 PHE 86 HB2 -0.59 0.11 -0.02 -0.04 3.15 2.61 1rjjA9 PHE 86 HB3 -0.11 0.10 -0.01 -0.04 3.06 3.00 1rjjA9 PHE 86 HD2 -0.14 0.01 -0.10 -0.04 7.28 7.01 1rjjA9 PHE 86 HE2 0.18 -0.03 -0.09 -0.04 7.38 7.40 1rjjA9 PHE 86 HZ 0.42 -0.03 -0.10 -0.04 7.32 7.57 1rjjA9 THR 87 H -0.01 0.34 -0.95 -0.55 8.28 7.12 1rjjA9 THR 87 HA -0.06 0.03 0.56 -0.75 4.39 4.17 1rjjA9 THR 87 HB -0.01 0.05 0.20 -0.04 4.32 4.52 1rjjA9 THR 87 HG23 0.00 -0.02 -0.07 -0.04 1.22 1.09 1rjjA9 ALA 88 H -0.04 0.43 0.20 -0.55 8.40 8.44 1rjjA9 ALA 88 HA -0.03 -0.01 0.37 -0.75 4.34 3.92 1rjjA9 ALA 88 HB3 -0.03 -0.01 0.12 -0.04 1.41 1.45 1rjjA9 VAL 89 H -0.11 0.45 -1.12 -0.55 8.24 6.90 1rjjA9 VAL 89 HA -0.04 0.03 0.78 -0.75 4.13 4.15 1rjjA9 VAL 89 HB -0.07 -0.23 0.09 -0.04 2.12 1.87 1rjjA9 VAL 89 HG13 -0.06 0.03 -0.18 -0.04 0.97 0.71 1rjjA9 VAL 89 HG23 -0.22 0.04 -0.21 -0.04 0.95 0.51 1rjjA9 ILE 90 H -0.08 1.41 0.12 -0.55 8.25 9.14 1rjjA9 ILE 90 HA -0.04 0.05 1.07 -0.75 4.18 4.50 1rjjA9 ILE 90 HB -0.14 0.07 0.17 -0.04 1.89 1.95 1rjjA9 ILE 90 HG12 -0.24 -0.13 0.02 -0.04 1.49 1.10 1rjjA9 ILE 90 HG13 -0.47 0.08 -0.26 -0.04 1.21 0.52 1rjjA9 ILE 90 HG23 -0.05 -0.05 0.03 -0.04 0.93 0.83 1rjjA9 ILE 90 HD13 -0.73 -0.02 -0.05 -0.04 0.88 0.03 1rjjA9 ASP 91 H -0.00 0.77 0.52 -0.55 8.40 9.14 1rjjA9 ASP 91 HA -0.02 0.14 0.72 -0.75 4.63 4.72 1rjjA9 ASP 91 HB2 -0.04 -0.25 -0.34 -0.04 2.71 2.04 1rjjA9 ASP 91 HB3 -0.04 0.02 -0.23 -0.04 2.70 2.41 1rjjA9 LYS 92 H -0.02 0.11 0.30 -0.55 8.42 8.25 1rjjA9 LYS 92 HA -0.01 0.17 0.70 -0.75 4.32 4.43 1rjjA9 LYS 92 HB2 -0.02 0.04 0.04 -0.04 1.87 1.90 1rjjA9 LYS 92 HB3 -0.01 0.03 -0.24 -0.04 1.79 1.52 1rjjA9 LYS 92 HG2 -0.02 -0.25 0.15 -0.04 1.46 1.30 1rjjA9 LYS 92 HG3 -0.07 0.08 -0.31 -0.04 1.46 1.12 1rjjA9 LYS 92 HD2 -0.01 0.05 -0.10 -0.04 1.69 1.58 1rjjA9 LYS 92 HD3 0.02 0.01 -0.10 -0.04 1.68 1.57 1rjjA9 LYS 92 HE2 -0.08 -0.08 -0.25 -0.04 2.99 2.54 1rjjA9 LYS 92 HE3 -0.31 0.03 -0.19 -0.04 2.99 2.48 1rjjA9 ILE 93 H 0.01 0.22 0.15 -0.55 8.25 8.08 1rjjA9 ILE 93 HA 0.04 0.22 1.07 -0.75 4.18 4.76 1rjjA9 ILE 93 HB 0.06 0.02 -0.14 -0.04 1.89 1.80 1rjjA9 ILE 93 HG12 0.18 -0.02 -0.11 -0.04 1.49 1.51 1rjjA9 ILE 93 HG13 0.15 0.01 -0.11 -0.04 1.21 1.22 1rjjA9 ILE 93 HG23 0.06 -0.01 0.01 -0.04 0.93 0.95 1rjjA9 ILE 93 HD13 0.29 0.01 -0.04 -0.04 0.88 1.10 1rjjA9 VAL 94 H 0.03 0.37 0.30 -0.55 8.24 8.38 1rjjA9 VAL 94 HA 0.01 0.15 0.85 -0.75 4.13 4.40 1rjjA9 VAL 94 HB -0.05 -0.00 0.01 -0.04 2.12 2.03 1rjjA9 VAL 94 HG13 -0.06 0.01 -0.15 -0.04 0.97 0.73 1rjjA9 VAL 94 HG23 -0.17 -0.08 0.13 -0.04 0.95 0.79 1rjjA9 LEU 95 H 0.03 0.22 0.18 -0.55 8.37 8.25 1rjjA9 LEU 95 HA -0.04 0.36 1.18 -0.75 4.35 5.09 1rjjA9 LEU 95 HB2 0.06 -0.03 0.01 -0.04 1.64 1.64 1rjjA9 LEU 95 HB3 -0.18 0.04 0.03 -0.04 1.64 1.48 1rjjA9 LEU 95 HG 0.11 0.06 -0.79 -0.04 1.64 0.98 1rjjA9 LEU 95 HD13 0.11 0.01 -0.09 -0.04 0.93 0.92 1rjjA9 LEU 95 HD23 0.31 0.00 -0.12 -0.04 0.89 1.04 1rjjA9 LEU 96 H -0.10 0.60 0.34 -0.55 8.37 8.65 1rjjA9 LEU 96 HA 0.03 0.17 0.97 -0.75 4.35 4.76 1rjjA9 LEU 96 HB2 0.01 -0.04 0.08 -0.04 1.64 1.66 1rjjA9 LEU 96 HB3 0.02 0.03 0.00 -0.04 1.64 1.66 1rjjA9 LEU 96 HG -0.00 0.05 -0.29 -0.04 1.64 1.36 1rjjA9 LEU 96 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 1rjjA9 LEU 96 HD23 0.01 0.00 -0.08 -0.04 0.89 0.78 1rjjA9 ASP 97 H 0.11 0.23 0.18 -0.55 8.40 8.36 1rjjA9 ASP 97 HA 0.17 0.41 1.14 -0.75 4.63 5.61 1rjjA9 ASP 97 HB2 0.36 -0.06 -0.04 -0.04 2.71 2.93 1rjjA9 ASP 97 HB3 0.18 -0.02 0.12 -0.04 2.70 2.93 1rjjA9 PHE 98 H 0.24 0.41 0.24 -0.55 8.34 8.67 1rjjA9 PHE 98 HA 0.08 0.13 0.63 -0.75 4.62 4.71 1rjjA9 PHE 98 HB2 0.05 0.04 -0.30 -0.04 3.15 2.89 1rjjA9 PHE 98 HB3 0.04 -0.05 -0.09 -0.04 3.06 2.93 1rjjA9 PHE 98 HD2 0.02 0.05 -0.03 -0.04 7.28 7.29 1rjjA9 PHE 98 HE2 0.01 -0.02 0.03 -0.04 7.38 7.36 1rjjA9 PHE 98 HZ 0.01 -0.03 0.02 -0.04 7.32 7.28 1rjjA9 PRO 99 HA -0.44 0.00 0.51 -0.51 4.44 3.99 1rjjA9 PRO 99 HB2 -0.46 0.02 0.13 -0.04 2.28 1.93 1rjjA9 PRO 99 HB3 -0.42 -0.04 0.13 -0.04 2.02 1.64 1rjjA9 PRO 99 HG2 -0.54 0.07 0.12 -0.04 2.03 1.65 1rjjA9 PRO 99 HG3 -0.17 0.04 0.14 -0.04 2.03 2.00 1rjjA9 PRO 99 HD2 -2.08 0.12 0.23 -0.04 3.68 1.92 1rjjA9 PRO 99 HD3 -0.33 0.14 0.18 -0.04 3.65 3.59 1rjjA9 VAL 100 H -0.22 0.27 0.30 -0.55 8.24 8.03 1rjjA9 VAL 100 HA 0.03 0.20 0.92 -0.75 4.13 4.53 1rjjA9 VAL 100 HB 0.04 -0.11 -0.07 -0.04 2.12 1.95 1rjjA9 VAL 100 HG13 0.04 -0.04 -0.25 -0.04 0.97 0.68 1rjjA9 VAL 100 HG23 0.12 0.08 -0.09 -0.04 0.95 1.02 1rjjA9 ALA 101 H 0.00 0.26 0.09 -0.55 8.40 8.20 1rjjA9 ALA 101 HA -0.03 0.03 0.86 -0.75 4.34 4.45 1rjjA9 ALA 101 HB3 -0.03 0.04 -0.09 -0.04 1.41 1.29 1rjjA9 ALA 102 H -0.00 0.17 0.02 -0.55 8.40 8.05 1rjjA9 ALA 102 HA -0.01 0.09 0.53 -0.75 4.34 4.20 1rjjA9 ALA 102 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 1rjjA9 VAL 103 H -0.00 0.50 -0.09 -0.55 8.24 8.10 1rjjA9 VAL 103 HA -0.00 0.09 0.68 -0.75 4.13 4.14 1rjjA9 VAL 103 HB -0.00 0.03 0.02 -0.04 2.12 2.13 1rjjA9 VAL 103 HG13 -0.00 0.00 -0.33 -0.04 0.97 0.60 1rjjA9 VAL 103 HG23 -0.00 0.02 0.02 -0.04 0.95 0.94 1rjjA9 LYS 104 H -0.01 0.13 -0.06 -0.55 8.42 7.93 1rjjA9 LYS 104 HA -0.00 0.25 0.89 -0.75 4.32 4.70 1rjjA9 LYS 104 HB2 -0.01 -0.03 0.17 -0.04 1.87 1.96 1rjjA9 LYS 104 HB3 -0.00 0.05 0.16 -0.04 1.79 1.96 1rjjA9 LYS 104 HG2 -0.00 -0.15 -0.53 -0.04 1.46 0.73 1rjjA9 LYS 104 HG3 -0.00 0.01 -0.05 -0.04 1.46 1.38 1rjjA9 LYS 104 HD2 0.00 -0.03 0.04 -0.04 1.69 1.65 1rjjA9 LYS 104 HD3 0.00 0.29 0.09 -0.04 1.68 2.01 1rjjA9 LYS 104 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1rjjA9 LYS 104 HE3 0.01 0.01 0.02 -0.04 2.99 2.99 1rjjA9 SER 105 H -0.01 0.16 0.12 -0.55 8.46 8.18 1rjjA9 SER 105 HA -0.01 0.02 0.34 -0.75 4.49 4.09 1rjjA9 SER 105 HB2 -0.00 0.20 0.08 -0.04 3.95 4.19 1rjjA9 SER 105 HB3 -0.01 -0.01 0.09 -0.04 3.93 3.96 1rjjA9 SER 106 H -0.00 -0.11 -1.56 -0.55 8.46 6.23 1rjjA9 SER 106 HA -0.00 0.03 0.34 -0.75 4.49 4.10 1rjjA9 SER 106 HB2 -0.00 0.08 0.03 -0.04 3.95 4.02 1rjjA9 SER 106 HB3 -0.00 -0.07 -0.04 -0.04 3.93 3.78 1rjjA9 VAL 107 H -0.00 0.19 0.20 -0.55 8.24 8.08 1rjjA9 VAL 107 HA -0.00 0.11 0.85 -0.75 4.13 4.33 1rjjA9 VAL 107 HB -0.00 0.14 -0.06 -0.04 2.12 2.16 1rjjA9 VAL 107 HG13 -0.00 -0.01 0.04 -0.04 0.97 0.96 1rjjA9 VAL 107 HG23 -0.00 -0.02 -0.01 -0.04 0.95 0.87 1rjjA9 VAL 108 H -0.00 0.11 0.02 -0.55 8.24 7.82 1rjjA9 VAL 108 HA -0.00 0.09 0.33 -0.75 4.13 3.79 1rjjA9 VAL 108 HB -0.00 0.26 0.06 -0.04 2.12 2.40 1rjjA9 VAL 108 HG13 -0.00 -0.03 -0.20 -0.04 0.97 0.70 1rjjA9 VAL 108 HG23 -0.00 -0.01 0.03 -0.04 0.95 0.93 1rjjA9 ALA 109 H -0.00 0.15 0.09 -0.55 8.40 8.09 1rjjA9 ALA 109 HA -0.00 0.10 0.62 -0.75 4.34 4.31 1rjjA9 ALA 109 HB3 -0.00 0.01 0.13 -0.04 1.41 1.51 1rjjA9 THR 110 H -0.00 0.23 0.06 -0.55 8.28 8.02 1rjjA9 THR 110 HA -0.00 0.20 0.81 -0.75 4.39 4.64 1rjjA9 THR 110 HB -0.00 0.02 0.15 -0.04 4.32 4.45 1rjjA9 THR 110 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.17 1rjjA9 PRO 111 HA -0.00 0.15 0.34 -0.51 4.44 4.42 1rjjA9 PRO 111 HB2 -0.00 0.04 0.05 -0.04 2.28 2.33 1rjjA9 PRO 111 HB3 -0.00 0.02 0.02 -0.04 2.02 2.01 1rjjA9 PRO 111 HG2 -0.00 0.05 0.01 -0.04 2.03 2.05 1rjjA9 PRO 111 HG3 -0.00 0.02 -0.02 -0.04 2.03 1.99 1rjjA9 PRO 111 HD2 -0.00 0.18 -0.05 -0.04 3.68 3.77 1rjjA9 PRO 111 HD3 -0.00 -0.01 -0.34 -0.04 3.65 3.26