============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 7 0.840 -7.590 13.107 -15.972 -99.200 -91.000 HIS 15 0.900 -18.727 21.445 -9.554 -99.200 -91.000 PHE 26 1.000 -2.024 8.684 -14.134 -99.200 -91.000 PHE 30 1.000 -4.368 11.753 -20.808 -99.200 -91.000 TYR 34 0.840 -8.000 12.376 -27.707 -99.200 -91.000 PHE 48 1.000 -14.453 9.245 -17.076 -99.200 -91.000 PHE 52 1.000 -11.952 4.806 -16.448 -99.200 -91.000 PHE 67 1.000 -0.396 14.834 -7.705 -99.200 -91.000 PHE 81 1.000 0.371 9.869 -16.873 -99.200 -91.000 PHE 99 1.000 -7.172 15.772 -23.881 -99.200 -91.000 PHE 104 1.000 -3.813 28.361 -25.272 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmkA9 MET 1 H -0.00 0.00 -0.01 -0.55 8.47 7.91 2jmkA9 MET 1 HA -0.01 0.05 0.06 -0.75 4.52 3.88 2jmkA9 MET 1 HB2 -0.00 -0.00 0.04 -0.04 2.15 2.14 2jmkA9 MET 1 HB3 -0.00 -0.05 0.12 -0.04 2.03 2.05 2jmkA9 MET 1 HG2 -0.00 -0.05 -0.15 -0.04 2.63 2.39 2jmkA9 MET 1 HG3 -0.00 0.12 -0.04 -0.04 2.56 2.60 2jmkA9 MET 1 HE3 0.00 0.01 -0.00 -0.04 2.10 2.07 2jmkA9 THR 2 H -0.01 0.14 -0.02 -0.55 8.28 7.84 2jmkA9 THR 2 HA -0.01 0.10 0.66 -0.75 4.39 4.39 2jmkA9 THR 2 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 2jmkA9 THR 2 HG23 -0.02 0.00 -0.02 -0.04 1.22 1.14 2jmkA9 LEU 3 H -0.02 0.16 0.20 -0.55 8.37 8.17 2jmkA9 LEU 3 HA -0.04 0.30 0.69 -0.75 4.35 4.55 2jmkA9 LEU 3 HB2 -0.01 -0.09 0.26 -0.04 1.64 1.77 2jmkA9 LEU 3 HB3 -0.01 -0.03 0.06 -0.04 1.64 1.62 2jmkA9 LEU 3 HG -0.01 0.08 -0.00 -0.04 1.64 1.66 2jmkA9 LEU 3 HD13 0.01 -0.01 0.03 -0.04 0.93 0.92 2jmkA9 LEU 3 HD23 -0.01 0.04 -0.07 -0.04 0.89 0.81 2jmkA9 CYS 4 H -0.08 0.79 0.37 -0.55 8.50 9.04 2jmkA9 CYS 4 HA -0.12 0.02 0.88 -0.75 4.58 4.61 2jmkA9 CYS 4 HB2 -0.11 0.01 -0.12 -0.04 2.97 2.71 2jmkA9 CYS 4 HB3 -0.07 -0.02 -0.20 -0.04 2.97 2.64 2jmkA9 ALA 5 H -0.26 0.36 0.06 -0.55 8.40 8.01 2jmkA9 ALA 5 HA -0.45 0.02 1.08 -0.75 4.34 4.24 2jmkA9 ALA 5 HB3 -1.19 0.03 -0.05 -0.04 1.41 0.16 2jmkA9 MET 6 H -0.45 0.56 0.39 -0.55 8.47 8.42 2jmkA9 MET 6 HA -0.08 0.20 0.88 -0.75 4.52 4.76 2jmkA9 MET 6 HB2 -0.16 0.03 0.22 -0.04 2.15 2.20 2jmkA9 MET 6 HB3 0.16 -0.03 -0.00 -0.04 2.03 2.11 2jmkA9 MET 6 HG2 0.21 0.00 -0.04 -0.04 2.63 2.76 2jmkA9 MET 6 HG3 0.04 0.04 -0.05 -0.04 2.56 2.55 2jmkA9 MET 6 HE3 -0.01 0.01 -0.15 -0.04 2.10 1.91 2jmkA9 TYR 7 H 0.07 0.51 0.30 -0.55 8.29 8.62 2jmkA9 TYR 7 HA 0.01 0.16 1.05 -0.75 4.56 5.02 2jmkA9 TYR 7 HB2 -0.09 -0.03 -0.14 -0.04 3.06 2.76 2jmkA9 TYR 7 HB3 0.01 -0.05 0.21 -0.04 2.98 3.11 2jmkA9 TYR 7 HD2 0.07 -0.04 -0.21 -0.04 7.15 6.92 2jmkA9 TYR 7 HE2 0.23 -0.02 -0.11 -0.04 6.85 6.91 2jmkA9 ASN 8 H -0.09 0.57 0.24 -0.55 8.53 8.70 2jmkA9 ASN 8 HA 0.10 0.28 0.85 -0.75 4.76 5.23 2jmkA9 ASN 8 HB2 -0.02 -0.04 0.24 -0.04 2.88 3.02 2jmkA9 ASN 8 HB3 0.03 -0.00 0.00 -0.04 2.79 2.78 2jmkA9 ASN 8 HD21 0.04 0.07 -0.27 -0.04 7.03 6.84 2jmkA9 ASN 8 HD22 0.03 -0.02 -0.13 -0.04 7.74 7.59 2jmkA9 ILE 9 H 0.20 0.62 0.36 -0.55 8.25 8.88 2jmkA9 ILE 9 HA 0.17 0.31 1.02 -0.75 4.18 4.92 2jmkA9 ILE 9 HB 0.38 -0.03 0.01 -0.04 1.89 2.21 2jmkA9 ILE 9 HG12 0.12 -0.03 -0.27 -0.04 1.49 1.27 2jmkA9 ILE 9 HG13 0.18 0.03 0.01 -0.04 1.21 1.39 2jmkA9 ILE 9 HG23 0.19 0.03 0.11 -0.04 0.93 1.22 2jmkA9 ILE 9 HD13 0.06 -0.01 -0.07 -0.04 0.88 0.82 2jmkA9 SER 10 H 0.10 0.49 0.39 -0.55 8.46 8.89 2jmkA9 SER 10 HA 0.09 0.23 0.96 -0.75 4.49 5.02 2jmkA9 SER 10 HB2 0.06 -0.31 0.14 -0.04 3.95 3.79 2jmkA9 SER 10 HB3 0.07 0.25 0.03 -0.04 3.93 4.24 2jmkA9 MET 11 H 0.05 0.32 0.15 -0.55 8.47 8.43 2jmkA9 MET 11 HA 0.04 0.18 0.96 -0.75 4.52 4.95 2jmkA9 MET 11 HB2 0.04 0.01 -0.07 -0.04 2.15 2.09 2jmkA9 MET 11 HB3 0.01 0.07 -0.09 -0.04 2.03 1.98 2jmkA9 MET 11 HG2 0.01 0.01 0.05 -0.04 2.63 2.66 2jmkA9 MET 11 HG3 0.03 0.07 0.08 -0.04 2.56 2.69 2jmkA9 MET 11 HE3 0.00 -0.02 -0.07 -0.04 2.10 1.98 2jmkA9 ALA 12 H 0.02 0.19 0.08 -0.55 8.40 8.15 2jmkA9 ALA 12 HA 0.02 -0.06 0.31 -0.75 4.34 3.86 2jmkA9 ALA 12 HB3 0.01 0.04 0.06 -0.04 1.41 1.49 2jmkA9 GLY 13 H 0.01 0.05 0.23 -0.55 8.43 8.17 2jmkA9 GLY 13 HA2 -0.01 -0.02 0.36 -0.51 4.01 3.83 2jmkA9 GLY 13 HA3 -0.01 0.07 0.45 -0.51 4.01 4.01 2jmkA9 SER 14 H -0.02 0.17 0.05 -0.55 8.46 8.12 2jmkA9 SER 14 HA -0.20 0.03 0.59 -0.75 4.49 4.15 2jmkA9 SER 14 HB2 -0.03 -0.03 -0.27 -0.04 3.95 3.58 2jmkA9 SER 14 HB3 -0.09 0.05 -0.02 -0.04 3.93 3.84 2jmkA9 HIS 15 H -0.47 0.10 0.11 -0.55 8.41 7.59 2jmkA9 HIS 15 HA 0.02 0.04 0.37 -0.75 4.63 4.30 2jmkA9 HIS 15 HB2 0.02 0.12 0.06 -0.04 3.26 3.42 2jmkA9 HIS 15 HB3 0.02 -0.02 0.12 -0.04 3.20 3.27 2jmkA9 HIS 15 HD2 0.02 0.01 0.03 -0.04 6.97 6.98 2jmkA9 HIS 15 HE1 0.03 -0.01 -0.04 -0.04 7.75 7.69 2jmkA9 PRO 16 HA 0.10 0.08 0.40 -0.51 4.44 4.51 2jmkA9 PRO 16 HB2 0.05 0.01 -0.11 -0.04 2.28 2.19 2jmkA9 PRO 16 HB3 0.05 0.01 0.02 -0.04 2.02 2.06 2jmkA9 PRO 16 HG2 0.04 0.02 0.11 -0.04 2.03 2.16 2jmkA9 PRO 16 HG3 0.04 0.03 0.06 -0.04 2.03 2.12 2jmkA9 PRO 16 HD2 0.12 0.06 0.22 -0.04 3.68 4.04 2jmkA9 PRO 16 HD3 0.09 0.11 0.18 -0.04 3.65 3.99 2jmkA9 THR 17 H 0.12 0.70 0.29 -0.55 8.28 8.84 2jmkA9 THR 17 HA 0.05 0.08 0.82 -0.75 4.39 4.59 2jmkA9 THR 17 HB 0.13 0.13 0.30 -0.04 4.32 4.83 2jmkA9 THR 17 HG23 0.09 -0.02 -0.11 -0.04 1.22 1.14 2jmkA9 THR 18 H 0.03 0.19 0.15 -0.55 8.28 8.09 2jmkA9 THR 18 HA 0.07 0.12 0.69 -0.75 4.39 4.52 2jmkA9 THR 18 HB 0.02 -0.00 0.14 -0.04 4.32 4.44 2jmkA9 THR 18 HG23 0.04 -0.01 -0.11 -0.04 1.22 1.09 2jmkA9 ILE 19 H 0.11 0.83 0.42 -0.55 8.25 9.06 2jmkA9 ILE 19 HA 0.01 0.15 0.95 -0.75 4.18 4.54 2jmkA9 ILE 19 HB 0.07 -0.02 0.16 -0.04 1.89 2.06 2jmkA9 ILE 19 HG12 0.07 -0.00 -0.15 -0.04 1.49 1.38 2jmkA9 ILE 19 HG13 0.14 0.16 -0.04 -0.04 1.21 1.43 2jmkA9 ILE 19 HG23 -0.09 0.00 -0.04 -0.04 0.93 0.76 2jmkA9 ILE 19 HD13 0.19 -0.01 -0.02 -0.04 0.88 1.00 2jmkA9 CYS 20 H -0.03 0.22 0.16 -0.55 8.50 8.31 2jmkA9 CYS 20 HA -0.08 0.37 1.05 -0.75 4.58 5.16 2jmkA9 CYS 20 HB2 -0.04 -0.00 0.16 -0.04 2.97 3.05 2jmkA9 CYS 20 HB3 -0.06 -0.03 -0.02 -0.04 2.97 2.81 2jmkA9 VAL 21 H -0.18 0.62 0.24 -0.55 8.24 8.37 2jmkA9 VAL 21 HA -0.06 0.20 0.93 -0.75 4.13 4.45 2jmkA9 VAL 21 HB -0.25 -0.02 -0.04 -0.04 2.12 1.76 2jmkA9 VAL 21 HG13 0.05 0.03 -0.13 -0.04 0.97 0.87 2jmkA9 VAL 21 HG23 -0.18 0.01 -0.33 -0.04 0.95 0.41 2jmkA9 VAL 22 H -0.04 0.22 0.13 -0.55 8.24 8.01 2jmkA9 VAL 22 HA -0.08 0.14 0.53 -0.75 4.13 3.97 2jmkA9 VAL 22 HB -0.02 0.10 0.17 -0.04 2.12 2.32 2jmkA9 VAL 22 HG13 0.02 -0.05 -0.01 -0.04 0.97 0.89 2jmkA9 VAL 22 HG23 -0.01 0.02 0.15 -0.04 0.95 1.07 2jmkA9 MET 23 H -0.05 0.68 0.23 -0.55 8.47 8.78 2jmkA9 MET 23 HA 0.04 0.10 0.33 -0.75 4.52 4.22 2jmkA9 MET 23 HB2 -0.00 0.05 -0.06 -0.04 2.15 2.09 2jmkA9 MET 23 HB3 0.03 -0.01 0.07 -0.04 2.03 2.08 2jmkA9 MET 23 HG2 0.23 -0.03 0.04 -0.04 2.63 2.83 2jmkA9 MET 23 HG3 0.07 0.06 -0.01 -0.04 2.56 2.65 2jmkA9 MET 23 HE3 0.07 0.01 -0.01 -0.04 2.10 2.12 2jmkA9 ASP 24 H 0.03 0.15 -0.19 -0.55 8.40 7.84 2jmkA9 ASP 24 HA 0.08 0.09 0.41 -0.75 4.63 4.45 2jmkA9 ASP 24 HB2 0.03 0.00 0.11 -0.04 2.71 2.81 2jmkA9 ASP 24 HB3 0.04 0.04 -0.04 -0.04 2.70 2.70 2jmkA9 ARG 25 H 0.07 0.41 -0.79 -0.55 8.46 7.60 2jmkA9 ARG 25 HA 0.15 0.14 0.84 -0.75 4.34 4.72 2jmkA9 ARG 25 HB2 0.10 0.05 0.01 -0.04 1.90 2.02 2jmkA9 ARG 25 HB3 0.25 -0.04 0.14 -0.04 1.80 2.11 2jmkA9 ARG 25 HG2 0.09 0.05 -0.07 -0.04 1.67 1.69 2jmkA9 ARG 25 HG3 0.06 -0.11 -0.27 -0.04 1.67 1.31 2jmkA9 ARG 25 HD2 0.04 -0.03 0.04 -0.04 3.22 3.22 2jmkA9 ARG 25 HD3 0.05 0.04 0.03 -0.04 3.22 3.31 2jmkA9 PHE 26 H 0.23 0.47 -0.27 -0.55 8.34 8.22 2jmkA9 PHE 26 HA 0.03 0.11 0.32 -0.75 4.62 4.33 2jmkA9 PHE 26 HB2 0.00 0.19 0.21 -0.04 3.15 3.51 2jmkA9 PHE 26 HB3 0.18 -0.08 0.04 -0.04 3.06 3.17 2jmkA9 PHE 26 HD2 -0.08 -0.03 -0.07 -0.04 7.28 7.05 2jmkA9 PHE 26 HE2 -0.42 0.01 -0.24 -0.04 7.38 6.68 2jmkA9 PHE 26 HZ -0.70 0.01 -0.31 -0.04 7.32 6.27 2jmkA9 LEU 27 H 0.32 0.18 -0.09 -0.55 8.37 8.24 2jmkA9 LEU 27 HA 0.34 0.10 0.34 -0.75 4.35 4.38 2jmkA9 LEU 27 HB2 0.16 0.02 0.05 -0.04 1.64 1.83 2jmkA9 LEU 27 HB3 0.17 -0.01 0.06 -0.04 1.64 1.81 2jmkA9 LEU 27 HG 0.14 0.03 -0.28 -0.04 1.64 1.49 2jmkA9 LEU 27 HD13 0.14 -0.01 -0.10 -0.04 0.93 0.92 2jmkA9 LEU 27 HD23 0.07 0.00 -0.03 -0.04 0.89 0.89 2jmkA9 GLU 28 H 0.21 0.09 -0.29 -0.55 8.60 8.07 2jmkA9 GLU 28 HA 0.19 0.05 0.32 -0.75 4.29 4.10 2jmkA9 GLU 28 HB2 0.19 -0.00 0.09 -0.04 2.09 2.32 2jmkA9 GLU 28 HB3 0.33 0.09 0.03 -0.04 1.99 2.40 2jmkA9 GLU 28 HG2 0.20 0.04 -0.02 -0.04 2.34 2.52 2jmkA9 GLU 28 HG3 0.29 -0.01 -0.04 -0.04 2.34 2.54 2jmkA9 SER 29 H 0.18 0.56 -0.27 -0.55 8.46 8.38 2jmkA9 SER 29 HA -1.00 0.01 0.35 -0.75 4.49 3.09 2jmkA9 SER 29 HB2 -0.59 -0.05 -0.02 -0.04 3.95 3.25 2jmkA9 SER 29 HB3 -0.20 0.10 0.10 -0.04 3.93 3.89 2jmkA9 PHE 30 H 0.34 0.55 -0.19 -0.55 8.34 8.49 2jmkA9 PHE 30 HA 0.12 0.01 0.36 -0.75 4.62 4.36 2jmkA9 PHE 30 HB2 0.43 0.06 0.07 -0.04 3.15 3.67 2jmkA9 PHE 30 HB3 0.23 0.05 0.07 -0.04 3.06 3.36 2jmkA9 PHE 30 HD2 0.31 -0.02 -0.05 -0.04 7.28 7.48 2jmkA9 PHE 30 HE2 0.06 0.05 -0.12 -0.04 7.38 7.33 2jmkA9 PHE 30 HZ -0.00 0.03 -0.10 -0.04 7.32 7.21 2jmkA9 SER 31 H 0.22 0.69 -0.16 -0.55 8.46 8.66 2jmkA9 SER 31 HA 0.02 0.02 0.38 -0.75 4.49 4.16 2jmkA9 SER 31 HB2 0.12 -0.03 0.05 -0.04 3.95 4.04 2jmkA9 SER 31 HB3 0.14 0.12 0.16 -0.04 3.93 4.30 2jmkA9 GLU 32 H 0.11 0.61 -0.12 -0.55 8.60 8.65 2jmkA9 GLU 32 HA 0.07 0.02 0.45 -0.75 4.29 4.08 2jmkA9 GLU 32 HB2 0.21 0.15 0.14 -0.04 2.09 2.55 2jmkA9 GLU 32 HB3 0.31 -0.05 -0.02 -0.04 1.99 2.19 2jmkA9 GLU 32 HG2 0.49 -0.01 -0.01 -0.04 2.34 2.77 2jmkA9 GLU 32 HG3 0.22 -0.04 0.03 -0.04 2.34 2.50 2jmkA9 LEU 33 H -0.01 0.51 -0.28 -0.55 8.37 8.04 2jmkA9 LEU 33 HA -0.30 -0.03 0.41 -0.75 4.35 3.68 2jmkA9 LEU 33 HB2 -0.10 0.18 0.11 -0.04 1.64 1.78 2jmkA9 LEU 33 HB3 0.11 0.10 0.06 -0.04 1.64 1.87 2jmkA9 LEU 33 HG -0.15 -0.02 -0.07 -0.04 1.64 1.36 2jmkA9 LEU 33 HD13 0.22 -0.00 -0.17 -0.04 0.93 0.93 2jmkA9 LEU 33 HD23 -0.29 -0.01 -0.03 -0.04 0.89 0.51 2jmkA9 TYR 34 H 0.03 0.60 -0.15 -0.55 8.29 8.22 2jmkA9 TYR 34 HA -0.18 0.03 0.31 -0.75 4.56 3.97 2jmkA9 TYR 34 HB2 -0.28 0.02 0.08 -0.04 3.06 2.84 2jmkA9 TYR 34 HB3 -0.21 0.14 0.10 -0.04 2.98 2.97 2jmkA9 TYR 34 HD2 -0.92 -0.00 -0.02 -0.04 7.15 6.17 2jmkA9 TYR 34 HE2 -0.33 -0.01 -0.12 -0.04 6.85 6.34 2jmkA9 ASP 35 H -0.10 0.21 -0.81 -0.55 8.40 7.15 2jmkA9 ASP 35 HA -0.37 0.13 0.66 -0.75 4.63 4.29 2jmkA9 ASP 35 HB2 -0.07 0.11 0.17 -0.04 2.71 2.89 2jmkA9 ASP 35 HB3 -0.10 -0.04 0.01 -0.04 2.70 2.53 2jmkA9 ILE 36 H -0.16 0.61 0.18 -0.55 8.25 8.33 2jmkA9 ILE 36 HA -0.12 -0.03 0.39 -0.75 4.18 3.67 2jmkA9 ILE 36 HB -0.24 -0.01 0.11 -0.04 1.89 1.71 2jmkA9 ILE 36 HG12 -0.17 0.07 -0.15 -0.04 1.49 1.20 2jmkA9 ILE 36 HG13 -0.12 -0.09 0.04 -0.04 1.21 1.01 2jmkA9 ILE 36 HG23 -0.53 0.02 0.05 -0.04 0.93 0.44 2jmkA9 ILE 36 HD13 -0.30 -0.03 -0.15 -0.04 0.88 0.36 2jmkA9 ILE 37 H -0.13 0.58 -0.31 -0.55 8.25 7.84 2jmkA9 ILE 37 HA -0.03 0.02 0.41 -0.75 4.18 3.82 2jmkA9 ILE 37 HB 0.11 0.02 0.03 -0.04 1.89 2.01 2jmkA9 ILE 37 HG12 0.39 0.00 -0.09 -0.04 1.49 1.74 2jmkA9 ILE 37 HG13 0.10 0.01 0.06 -0.04 1.21 1.34 2jmkA9 ILE 37 HG23 -0.02 -0.05 -0.20 -0.04 0.93 0.63 2jmkA9 ILE 37 HD13 0.15 -0.03 -0.05 -0.04 0.88 0.91 2jmkA9 ASP 38 H -0.21 0.30 -0.56 -0.55 8.40 7.39 2jmkA9 ASP 38 HA -0.15 0.02 0.39 -0.75 4.63 4.13 2jmkA9 ASP 38 HB2 -0.41 0.13 0.19 -0.04 2.71 2.58 2jmkA9 ASP 38 HB3 -0.21 0.09 0.12 -0.04 2.70 2.65 2jmkA9 GLU 39 H -0.10 0.31 -0.43 -0.55 8.60 7.84 2jmkA9 GLU 39 HA -0.05 0.16 0.88 -0.75 4.29 4.53 2jmkA9 GLU 39 HB2 -0.07 0.03 -0.02 -0.04 2.09 2.00 2jmkA9 GLU 39 HB3 -0.05 -0.05 0.01 -0.04 1.99 1.85 2jmkA9 GLU 39 HG2 -0.03 -0.04 -0.03 -0.04 2.34 2.20 2jmkA9 GLU 39 HG3 -0.03 -0.17 0.05 -0.04 2.34 2.14 2jmkA9 ASN 40 H -0.03 0.14 0.07 -0.55 8.53 8.17 2jmkA9 ASN 40 HA -0.01 0.24 0.65 -0.75 4.76 4.88 2jmkA9 ASN 40 HB2 -0.01 -0.03 0.21 -0.04 2.88 3.01 2jmkA9 ASN 40 HB3 -0.01 0.08 0.08 -0.04 2.79 2.90 2jmkA9 ASN 40 HD21 -0.01 0.01 0.03 -0.04 7.03 7.02 2jmkA9 ASN 40 HD22 -0.01 -0.07 0.11 -0.04 7.74 7.73 2jmkA9 ASP 41 H -0.03 0.52 -0.56 -0.55 8.40 7.78 2jmkA9 ASP 41 HA -0.01 0.07 0.72 -0.75 4.63 4.66 2jmkA9 ASP 41 HB2 -0.03 0.19 0.11 -0.04 2.71 2.93 2jmkA9 ASP 41 HB3 -0.01 -0.21 0.03 -0.04 2.70 2.47 2jmkA9 THR 42 H 0.00 0.29 0.22 -0.55 8.28 8.24 2jmkA9 THR 42 HA 0.02 0.19 0.61 -0.75 4.39 4.46 2jmkA9 THR 42 HB 0.01 0.02 -0.01 -0.04 4.32 4.30 2jmkA9 THR 42 HG23 0.00 0.04 -0.02 -0.04 1.22 1.20 2jmkA9 ASP 43 H 0.01 0.11 0.07 -0.55 8.40 8.04 2jmkA9 ASP 43 HA 0.03 0.15 0.50 -0.75 4.63 4.55 2jmkA9 ASP 43 HB2 0.01 0.02 0.13 -0.04 2.71 2.83 2jmkA9 ASP 43 HB3 0.02 0.03 -0.02 -0.04 2.70 2.69 2jmkA9 VAL 44 H 0.02 0.05 -0.46 -0.55 8.24 7.30 2jmkA9 VAL 44 HA 0.06 0.12 0.50 -0.75 4.13 4.05 2jmkA9 VAL 44 HB 0.01 0.14 -0.04 -0.04 2.12 2.18 2jmkA9 VAL 44 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 2jmkA9 VAL 44 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 2jmkA9 MET 45 H 0.05 0.16 -0.50 -0.55 8.47 7.63 2jmkA9 MET 45 HA 0.12 0.07 0.33 -0.75 4.52 4.28 2jmkA9 MET 45 HB2 0.06 0.24 0.17 -0.04 2.15 2.58 2jmkA9 MET 45 HB3 0.10 -0.01 -0.03 -0.04 2.03 2.06 2jmkA9 MET 45 HG2 0.02 0.27 0.16 -0.04 2.63 3.04 2jmkA9 MET 45 HG3 0.04 -0.03 0.04 -0.04 2.56 2.58 2jmkA9 MET 45 HE3 0.11 -0.01 -0.07 -0.04 2.10 2.08 2jmkA9 MET 46 H 0.08 0.25 -0.25 -0.55 8.47 8.01 2jmkA9 MET 46 HA 0.08 0.07 0.38 -0.75 4.52 4.30 2jmkA9 MET 46 HB2 0.06 0.04 0.10 -0.04 2.15 2.31 2jmkA9 MET 46 HB3 0.05 0.02 0.10 -0.04 2.03 2.17 2jmkA9 MET 46 HG2 0.04 0.02 -0.02 -0.04 2.63 2.63 2jmkA9 MET 46 HG3 0.04 -0.01 -0.18 -0.04 2.56 2.37 2jmkA9 MET 46 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 2jmkA9 ASP 47 H 0.08 0.23 -0.15 -0.55 8.40 8.01 2jmkA9 ASP 47 HA 0.05 0.03 0.32 -0.75 4.63 4.28 2jmkA9 ASP 47 HB2 0.08 0.03 0.13 -0.04 2.71 2.91 2jmkA9 ASP 47 HB3 0.07 0.01 -0.04 -0.04 2.70 2.70 2jmkA9 PHE 48 H 0.23 0.54 -0.47 -0.55 8.34 8.09 2jmkA9 PHE 48 HA 0.10 0.00 0.44 -0.75 4.62 4.41 2jmkA9 PHE 48 HB2 0.07 -0.03 0.04 -0.04 3.15 3.19 2jmkA9 PHE 48 HB3 0.05 0.16 0.18 -0.04 3.06 3.40 2jmkA9 PHE 48 HD2 0.11 0.03 -0.06 -0.04 7.28 7.32 2jmkA9 PHE 48 HE2 -0.09 -0.01 -0.08 -0.04 7.38 7.15 2jmkA9 PHE 48 HZ -0.47 0.04 -0.06 -0.04 7.32 6.79 2jmkA9 ILE 49 H 0.19 0.72 0.07 -0.55 8.25 8.68 2jmkA9 ILE 49 HA -0.15 -0.05 0.41 -0.75 4.18 3.63 2jmkA9 ILE 49 HB 0.06 0.08 0.18 -0.04 1.89 2.17 2jmkA9 ILE 49 HG12 0.14 -0.06 0.01 -0.04 1.49 1.54 2jmkA9 ILE 49 HG13 0.26 0.11 0.14 -0.04 1.21 1.68 2jmkA9 ILE 49 HG23 0.02 -0.03 -0.02 -0.04 0.93 0.85 2jmkA9 ILE 49 HD13 0.12 -0.03 -0.19 -0.04 0.88 0.74 2jmkA9 SER 50 H 0.01 0.56 -0.19 -0.55 8.46 8.30 2jmkA9 SER 50 HA -0.03 0.22 0.49 -0.75 4.49 4.42 2jmkA9 SER 50 HB2 0.00 -0.05 0.05 -0.04 3.95 3.91 2jmkA9 SER 50 HB3 -0.00 0.04 0.01 -0.04 3.93 3.94 2jmkA9 ARG 51 H -0.05 0.29 -0.38 -0.55 8.46 7.77 2jmkA9 ARG 51 HA -0.09 -0.02 0.41 -0.75 4.34 3.88 2jmkA9 ARG 51 HB2 -0.03 0.08 0.34 -0.04 1.90 2.25 2jmkA9 ARG 51 HB3 -0.16 -0.10 -0.03 -0.04 1.80 1.47 2jmkA9 ARG 51 HG2 -0.02 0.00 0.05 -0.04 1.67 1.66 2jmkA9 ARG 51 HG3 0.03 -0.10 -0.06 -0.04 1.67 1.49 2jmkA9 ARG 51 HD2 -0.11 0.01 0.04 -0.04 3.22 3.12 2jmkA9 ARG 51 HD3 -0.04 -0.05 -0.01 -0.04 3.22 3.09 2jmkA9 PHE 52 H -0.15 0.60 -0.07 -0.55 8.34 8.17 2jmkA9 PHE 52 HA -0.16 0.05 0.64 -0.75 4.62 4.40 2jmkA9 PHE 52 HB2 -0.69 0.13 0.12 -0.04 3.15 2.67 2jmkA9 PHE 52 HB3 -0.28 -0.06 -0.06 -0.04 3.06 2.62 2jmkA9 PHE 52 HD2 -0.40 0.02 -0.00 -0.04 7.28 6.86 2jmkA9 PHE 52 HE2 0.14 -0.05 -0.08 -0.04 7.38 7.35 2jmkA9 PHE 52 HZ 0.09 0.00 -0.19 -0.04 7.32 7.18 2jmkA9 ALA 53 H -0.07 0.36 0.06 -0.55 8.40 8.20 2jmkA9 ALA 53 HA -0.03 0.10 0.71 -0.75 4.34 4.37 2jmkA9 ALA 53 HB3 -0.04 -0.05 0.22 -0.04 1.41 1.50 2jmkA9 ARG 54 H -0.03 0.18 0.25 -0.55 8.46 8.31 2jmkA9 ARG 54 HA -0.04 0.20 0.52 -0.75 4.34 4.27 2jmkA9 ARG 54 HB2 -0.03 -0.03 -0.01 -0.04 1.90 1.78 2jmkA9 ARG 54 HB3 -0.05 0.14 0.07 -0.04 1.80 1.93 2jmkA9 ARG 54 HG2 -0.03 0.08 0.21 -0.04 1.67 1.89 2jmkA9 ARG 54 HG3 -0.03 -0.17 0.14 -0.04 1.67 1.57 2jmkA9 ARG 54 HD2 -0.02 -0.07 0.03 -0.04 3.22 3.12 2jmkA9 ARG 54 HD3 -0.03 0.01 -0.01 -0.04 3.22 3.15 2jmkA9 THR 55 H -0.02 0.23 0.14 -0.55 8.28 8.08 2jmkA9 THR 55 HA -0.02 0.07 0.55 -0.75 4.39 4.24 2jmkA9 THR 55 HB -0.01 -0.01 0.16 -0.04 4.32 4.42 2jmkA9 THR 55 HG23 -0.01 0.03 0.04 -0.04 1.22 1.24 2jmkA9 ASP 56 H -0.02 0.55 -0.16 -0.55 8.40 8.23 2jmkA9 ASP 56 HA -0.01 0.17 0.61 -0.75 4.63 4.64 2jmkA9 ASP 56 HB2 -0.02 -0.01 -0.04 -0.04 2.71 2.60 2jmkA9 ASP 56 HB3 -0.02 -0.05 -0.10 -0.04 2.70 2.49 2jmkA9 GLU 57 H -0.02 0.05 -0.03 -0.55 8.60 8.06 2jmkA9 GLU 57 HA -0.01 0.01 0.31 -0.75 4.29 3.85 2jmkA9 GLU 57 HB2 -0.01 0.17 -0.40 -0.04 2.09 1.82 2jmkA9 GLU 57 HB3 -0.01 -0.02 0.15 -0.04 1.99 2.07 2jmkA9 GLU 57 HG2 -0.01 -0.00 -0.03 -0.04 2.34 2.26 2jmkA9 GLU 57 HG3 -0.01 -0.04 -0.07 -0.04 2.34 2.17 2jmkA9 ILE 58 H -0.02 0.03 0.03 -0.55 8.25 7.75 2jmkA9 ILE 58 HA -0.01 0.12 0.57 -0.75 4.18 4.11 2jmkA9 ILE 58 HB -0.02 0.02 0.04 -0.04 1.89 1.89 2jmkA9 ILE 58 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.41 2jmkA9 ILE 58 HG13 -0.02 -0.09 -0.07 -0.04 1.21 0.98 2jmkA9 ILE 58 HG23 -0.01 0.02 0.00 -0.04 0.93 0.90 2jmkA9 ILE 58 HD13 -0.02 0.00 -0.02 -0.04 0.88 0.79 2jmkA9 MET 59 H -0.01 0.07 0.16 -0.55 8.47 8.15 2jmkA9 MET 59 HA -0.01 0.15 0.36 -0.75 4.52 4.27 2jmkA9 MET 59 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.18 2jmkA9 MET 59 HB3 -0.01 0.09 0.16 -0.04 2.03 2.23 2jmkA9 MET 59 HG2 -0.01 0.03 0.13 -0.04 2.63 2.74 2jmkA9 MET 59 HG3 -0.01 -0.12 -0.01 -0.04 2.56 2.38 2jmkA9 MET 59 HE3 -0.01 0.01 0.02 -0.04 2.10 2.09 2jmkA9 PRO 60 HA -0.00 0.14 0.42 -0.51 4.44 4.49 2jmkA9 PRO 60 HB2 -0.00 0.05 0.04 -0.04 2.28 2.33 2jmkA9 PRO 60 HB3 -0.00 0.04 0.12 -0.04 2.02 2.13 2jmkA9 PRO 60 HG2 -0.00 0.03 0.02 -0.04 2.03 2.04 2jmkA9 PRO 60 HG3 -0.00 0.06 0.07 -0.04 2.03 2.11 2jmkA9 PRO 60 HD2 -0.00 0.05 0.23 -0.04 3.68 3.92 2jmkA9 PRO 60 HD3 -0.00 0.19 0.18 -0.04 3.65 3.97 2jmkA9 GLU 61 H -0.00 -0.01 -0.50 -0.55 8.60 7.54 2jmkA9 GLU 61 HA -0.00 0.08 0.34 -0.75 4.29 3.96 2jmkA9 GLU 61 HB2 -0.01 -0.05 -0.02 -0.04 2.09 1.97 2jmkA9 GLU 61 HB3 -0.00 0.01 0.03 -0.04 1.99 1.99 2jmkA9 GLU 61 HG2 -0.00 -0.05 0.03 -0.04 2.34 2.27 2jmkA9 GLU 61 HG3 -0.00 0.01 0.02 -0.04 2.34 2.32 2jmkA9 ASP 62 H -0.01 0.19 -0.52 -0.55 8.40 7.52 2jmkA9 ASP 62 HA -0.01 -0.29 0.43 -0.75 4.63 4.00 2jmkA9 ASP 62 HB2 -0.03 0.16 0.06 -0.04 2.71 2.86 2jmkA9 ASP 62 HB3 -0.02 -0.08 0.06 -0.04 2.70 2.62 2jmkA9 LYS 63 H -0.02 0.50 0.23 -0.55 8.42 8.57 2jmkA9 LYS 63 HA -0.01 0.21 0.97 -0.75 4.32 4.73 2jmkA9 LYS 63 HB2 -0.00 0.06 -0.03 -0.04 1.87 1.86 2jmkA9 LYS 63 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 2jmkA9 LYS 63 HG2 -0.01 0.23 -0.07 -0.04 1.46 1.56 2jmkA9 LYS 63 HG3 0.01 -0.06 0.13 -0.04 1.46 1.50 2jmkA9 LYS 63 HD2 0.00 -0.00 -0.00 -0.04 1.69 1.65 2jmkA9 LYS 63 HD3 0.00 -0.03 -0.02 -0.04 1.68 1.59 2jmkA9 LYS 63 HE2 0.02 -0.01 0.04 -0.04 2.99 3.00 2jmkA9 LYS 63 HE3 0.01 -0.02 0.01 -0.04 2.99 2.95 2jmkA9 THR 64 H -0.01 0.14 0.17 -0.55 8.28 8.03 2jmkA9 THR 64 HA -0.17 0.22 0.65 -0.75 4.39 4.34 2jmkA9 THR 64 HB -0.33 -0.05 -0.03 -0.04 4.32 3.87 2jmkA9 THR 64 HG23 -0.36 0.01 -0.01 -0.04 1.22 0.83 2jmkA9 VAL 65 H -0.26 0.46 0.48 -0.55 8.24 8.37 2jmkA9 VAL 65 HA -0.05 0.19 0.93 -0.75 4.13 4.45 2jmkA9 VAL 65 HB 0.04 -0.04 0.13 -0.04 2.12 2.21 2jmkA9 VAL 65 HG13 -0.04 0.00 -0.21 -0.04 0.97 0.69 2jmkA9 VAL 65 HG23 0.00 -0.01 -0.17 -0.04 0.95 0.73 2jmkA9 GLY 66 H -0.49 0.05 0.20 -0.55 8.43 7.64 2jmkA9 GLY 66 HA2 -0.14 0.04 0.37 -0.51 4.01 3.77 2jmkA9 GLY 66 HA3 -0.11 0.13 0.75 -0.51 4.01 4.27 2jmkA9 PHE 67 H 0.09 0.45 0.32 -0.55 8.34 8.64 2jmkA9 PHE 67 HA -0.07 0.28 1.10 -0.75 4.62 5.19 2jmkA9 PHE 67 HB2 -0.05 -0.02 0.10 -0.04 3.15 3.14 2jmkA9 PHE 67 HB3 -0.06 0.02 -0.01 -0.04 3.06 2.97 2jmkA9 PHE 67 HD2 -0.04 0.01 -0.03 -0.04 7.28 7.18 2jmkA9 PHE 67 HE2 -0.03 0.03 -0.07 -0.04 7.38 7.27 2jmkA9 PHE 67 HZ -0.02 0.02 -0.04 -0.04 7.32 7.24 2jmkA9 VAL 68 H -0.08 0.69 0.31 -0.55 8.24 8.60 2jmkA9 VAL 68 HA -0.15 0.22 1.20 -0.75 4.13 4.64 2jmkA9 VAL 68 HB -0.93 -0.03 0.23 -0.04 2.12 1.34 2jmkA9 VAL 68 HG13 -0.55 0.05 -0.16 -0.04 0.97 0.27 2jmkA9 VAL 68 HG23 0.01 -0.04 -0.13 -0.04 0.95 0.75 2jmkA9 VAL 69 H -0.12 0.44 0.23 -0.55 8.24 8.24 2jmkA9 VAL 69 HA -0.10 0.08 0.85 -0.75 4.13 4.21 2jmkA9 VAL 69 HB -0.07 -0.02 0.12 -0.04 2.12 2.11 2jmkA9 VAL 69 HG13 -0.04 0.01 -0.12 -0.04 0.97 0.78 2jmkA9 VAL 69 HG23 -0.04 -0.01 -0.13 -0.04 0.95 0.72 2jmkA9 VAL 70 H -0.07 0.70 0.33 -0.55 8.24 8.65 2jmkA9 VAL 70 HA -0.06 0.41 1.06 -0.75 4.13 4.78 2jmkA9 VAL 70 HB 0.09 -0.03 0.09 -0.04 2.12 2.23 2jmkA9 VAL 70 HG13 0.06 0.00 -0.08 -0.04 0.97 0.91 2jmkA9 VAL 70 HG23 -0.19 0.02 -0.29 -0.04 0.95 0.46 2jmkA9 ASN 71 H 0.01 0.67 0.24 -0.55 8.53 8.90 2jmkA9 ASN 71 HA 0.05 0.11 1.02 -0.75 4.76 5.19 2jmkA9 ASN 71 HB2 0.04 -0.15 -0.03 -0.04 2.88 2.69 2jmkA9 ASN 71 HB3 0.03 0.10 -0.09 -0.04 2.79 2.79 2jmkA9 ASN 71 HD21 -0.00 0.02 -0.20 -0.04 7.03 6.81 2jmkA9 ASN 71 HD22 -0.01 0.04 -0.12 -0.04 7.74 7.61 2jmkA9 ALA 72 H 0.06 0.66 0.06 -0.55 8.40 8.64 2jmkA9 ALA 72 HA 0.08 0.19 0.52 -0.75 4.34 4.37 2jmkA9 ALA 72 HB3 0.06 -0.00 0.12 -0.04 1.41 1.54 2jmkA9 ASP 73 H 0.04 0.10 -0.30 -0.55 8.40 7.69 2jmkA9 ASP 73 HA 0.03 0.05 0.35 -0.75 4.63 4.31 2jmkA9 ASP 73 HB2 0.03 -0.06 0.09 -0.04 2.71 2.72 2jmkA9 ASP 73 HB3 0.03 -0.04 0.03 -0.04 2.70 2.68 2jmkA9 LYS 74 H 0.04 0.03 -0.32 -0.55 8.42 7.61 2jmkA9 LYS 74 HA 0.07 0.21 0.70 -0.75 4.32 4.54 2jmkA9 LYS 74 HB2 0.03 -0.06 -0.02 -0.04 1.87 1.79 2jmkA9 LYS 74 HB3 0.05 0.04 0.08 -0.04 1.79 1.92 2jmkA9 LYS 74 HG2 0.04 -0.06 -0.20 -0.04 1.46 1.20 2jmkA9 LYS 74 HG3 0.03 -0.02 -0.05 -0.04 1.46 1.38 2jmkA9 LYS 74 HD2 0.05 0.01 -0.00 -0.04 1.69 1.70 2jmkA9 LYS 74 HD3 0.05 0.08 -0.01 -0.04 1.68 1.76 2jmkA9 LYS 74 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2jmkA9 LYS 74 HE3 0.03 0.00 -0.03 -0.04 2.99 2.96 2jmkA9 LYS 75 H 0.07 0.13 -0.78 -0.55 8.42 7.28 2jmkA9 LYS 75 HA 0.09 0.05 0.40 -0.75 4.32 4.10 2jmkA9 LYS 75 HB2 0.18 -0.00 0.25 -0.04 1.87 2.26 2jmkA9 LYS 75 HB3 0.12 0.07 0.07 -0.04 1.79 2.00 2jmkA9 LYS 75 HG2 0.18 -0.08 -0.68 -0.04 1.46 0.83 2jmkA9 LYS 75 HG3 0.36 0.06 0.05 -0.04 1.46 1.89 2jmkA9 LYS 75 HD2 0.44 -0.14 0.03 -0.04 1.69 1.99 2jmkA9 LYS 75 HD3 0.14 0.04 -0.01 -0.04 1.68 1.81 2jmkA9 LYS 75 HE2 0.06 0.02 -0.04 -0.04 2.99 2.99 2jmkA9 LYS 75 HE3 0.24 0.00 -0.04 -0.04 2.99 3.16 2jmkA9 LEU 76 H 0.03 0.37 -0.05 -0.55 8.37 8.17 2jmkA9 LEU 76 HA -0.08 0.24 0.99 -0.75 4.35 4.75 2jmkA9 LEU 76 HB2 -0.02 -0.16 -0.01 -0.04 1.64 1.41 2jmkA9 LEU 76 HB3 -0.06 -0.00 -0.05 -0.04 1.64 1.49 2jmkA9 LEU 76 HG 0.02 -0.08 -0.35 -0.04 1.64 1.19 2jmkA9 LEU 76 HD13 -0.01 -0.04 -0.07 -0.04 0.93 0.77 2jmkA9 LEU 76 HD23 -0.05 0.03 -0.07 -0.04 0.89 0.77 2jmkA9 MET 77 H -0.09 0.60 0.25 -0.55 8.47 8.69 2jmkA9 MET 77 HA -0.13 0.17 1.06 -0.75 4.52 4.87 2jmkA9 MET 77 HB2 -0.05 0.18 0.16 -0.04 2.15 2.40 2jmkA9 MET 77 HB3 -0.22 -0.05 0.03 -0.04 2.03 1.75 2jmkA9 MET 77 HG2 -0.28 -0.02 -0.10 -0.04 2.63 2.18 2jmkA9 MET 77 HG3 -0.19 -0.00 -0.09 -0.04 2.56 2.24 2jmkA9 MET 77 HE3 0.19 0.01 -0.19 -0.04 2.10 2.08 2jmkA9 SER 78 H -0.12 0.67 0.25 -0.55 8.46 8.71 2jmkA9 SER 78 HA -0.07 0.28 0.94 -0.75 4.49 4.89 2jmkA9 SER 78 HB2 -0.07 -0.10 0.10 -0.04 3.95 3.84 2jmkA9 SER 78 HB3 -0.05 -0.03 -0.10 -0.04 3.93 3.71 2jmkA9 VAL 79 H -0.06 0.67 0.19 -0.55 8.24 8.50 2jmkA9 VAL 79 HA -0.09 0.12 1.01 -0.75 4.13 4.42 2jmkA9 VAL 79 HB -0.03 -0.05 -0.04 -0.04 2.12 1.96 2jmkA9 VAL 79 HG13 -0.47 0.03 -0.15 -0.04 0.97 0.34 2jmkA9 VAL 79 HG23 -0.10 0.01 0.19 -0.04 0.95 1.00 2jmkA9 SER 80 H 0.01 0.55 0.13 -0.55 8.46 8.61 2jmkA9 SER 80 HA 0.07 0.06 0.96 -0.75 4.49 4.83 2jmkA9 SER 80 HB2 0.15 -0.21 0.36 -0.04 3.95 4.20 2jmkA9 SER 80 HB3 0.09 0.00 0.06 -0.04 3.93 4.04 2jmkA9 PHE 81 H 0.20 0.19 0.15 -0.55 8.34 8.33 2jmkA9 PHE 81 HA -0.19 0.12 0.93 -0.75 4.62 4.72 2jmkA9 PHE 81 HB2 -0.20 -0.00 0.11 -0.04 3.15 3.01 2jmkA9 PHE 81 HB3 -0.24 0.10 -0.01 -0.04 3.06 2.88 2jmkA9 PHE 81 HD2 -0.42 -0.05 -0.29 -0.04 7.28 6.47 2jmkA9 PHE 81 HE2 -0.68 -0.04 -0.17 -0.04 7.38 6.45 2jmkA9 PHE 81 HZ -0.57 0.04 -0.18 -0.04 7.32 6.57 2jmkA9 SER 82 H -0.04 0.49 0.31 -0.55 8.46 8.67 2jmkA9 SER 82 HA 0.04 0.07 0.41 -0.75 4.49 4.25 2jmkA9 SER 82 HB2 -0.00 -0.00 -0.08 -0.04 3.95 3.82 2jmkA9 SER 82 HB3 0.01 0.04 0.09 -0.04 3.93 4.04 2jmkA9 ASP 83 H 0.02 0.09 0.11 -0.55 8.40 8.08 2jmkA9 ASP 83 HA 0.02 0.05 0.40 -0.75 4.63 4.34 2jmkA9 ASP 83 HB2 0.02 -0.03 0.20 -0.04 2.71 2.86 2jmkA9 ASP 83 HB3 0.01 0.02 0.05 -0.04 2.70 2.74 2jmkA9 ILE 84 H 0.02 0.19 0.28 -0.55 8.25 8.19 2jmkA9 ILE 84 HA 0.03 0.15 0.86 -0.75 4.18 4.46 2jmkA9 ILE 84 HB 0.02 -0.22 0.15 -0.04 1.89 1.80 2jmkA9 ILE 84 HG12 0.05 0.31 -0.04 -0.04 1.49 1.77 2jmkA9 ILE 84 HG13 -0.01 -0.03 -0.07 -0.04 1.21 1.05 2jmkA9 ILE 84 HG23 0.08 0.05 -0.20 -0.04 0.93 0.82 2jmkA9 ILE 84 HD13 -0.09 -0.02 -0.07 -0.04 0.88 0.66 2jmkA9 ASP 85 H 0.01 0.09 0.15 -0.55 8.40 8.10 2jmkA9 ASP 85 HA -0.00 0.21 0.63 -0.75 4.63 4.71 2jmkA9 ASP 85 HB2 0.00 -0.17 0.07 -0.04 2.71 2.57 2jmkA9 ASP 85 HB3 0.00 -0.01 0.17 -0.04 2.70 2.82 2jmkA9 GLU 86 H -0.01 0.18 0.20 -0.55 8.60 8.43 2jmkA9 GLU 86 HA -0.03 0.20 0.52 -0.75 4.29 4.23 2jmkA9 GLU 86 HB2 -0.02 0.07 0.04 -0.04 2.09 2.15 2jmkA9 GLU 86 HB3 -0.01 0.09 0.12 -0.04 1.99 2.15 2jmkA9 GLU 86 HG2 -0.01 -0.20 0.21 -0.04 2.34 2.30 2jmkA9 GLU 86 HG3 -0.01 0.05 -0.04 -0.04 2.34 2.31 2jmkA9 ASN 87 H -0.01 0.08 0.02 -0.55 8.53 8.08 2jmkA9 ASN 87 HA -0.01 0.14 0.38 -0.75 4.76 4.52 2jmkA9 ASN 87 HB2 -0.00 0.08 -0.01 -0.04 2.88 2.91 2jmkA9 ASN 87 HB3 -0.00 0.08 0.12 -0.04 2.79 2.94 2jmkA9 ASN 87 HD21 -0.00 0.06 0.11 -0.04 7.03 7.16 2jmkA9 ASN 87 HD22 0.00 0.05 0.08 -0.04 7.74 7.83 2jmkA9 MET 88 H -0.01 0.07 -0.25 -0.55 8.47 7.74 2jmkA9 MET 88 HA -0.01 0.08 0.43 -0.75 4.52 4.26 2jmkA9 MET 88 HB2 0.00 -0.03 0.08 -0.04 2.15 2.17 2jmkA9 MET 88 HB3 -0.03 0.11 -0.04 -0.04 2.03 2.03 2jmkA9 MET 88 HG2 -0.00 0.01 -0.02 -0.04 2.63 2.58 2jmkA9 MET 88 HG3 0.01 -0.00 0.08 -0.04 2.56 2.61 2jmkA9 MET 88 HE3 0.12 0.01 0.01 -0.04 2.10 2.20 2jmkA9 LYS 89 H -0.05 0.17 -0.60 -0.55 8.42 7.38 2jmkA9 LYS 89 HA -0.18 -0.00 0.37 -0.75 4.32 3.75 2jmkA9 LYS 89 HB2 -0.07 0.15 0.20 -0.04 1.87 2.11 2jmkA9 LYS 89 HB3 -0.06 0.16 0.11 -0.04 1.79 1.96 2jmkA9 LYS 89 HG2 -0.06 0.02 0.02 -0.04 1.46 1.39 2jmkA9 LYS 89 HG3 -0.11 -0.06 0.09 -0.04 1.46 1.34 2jmkA9 LYS 89 HD2 -0.12 0.03 0.04 -0.04 1.69 1.61 2jmkA9 LYS 89 HD3 -0.18 -0.08 0.04 -0.04 1.68 1.42 2jmkA9 LYS 89 HE2 -0.05 0.04 -0.03 -0.04 2.99 2.91 2jmkA9 LYS 89 HE3 -0.05 0.06 -0.10 -0.04 2.99 2.86 2jmkA9 LYS 90 H -0.05 0.39 -0.50 -0.55 8.42 7.70 2jmkA9 LYS 90 HA -0.04 0.09 0.48 -0.75 4.32 4.09 2jmkA9 LYS 90 HB2 -0.03 0.03 0.13 -0.04 1.87 1.96 2jmkA9 LYS 90 HB3 -0.02 0.06 0.19 -0.04 1.79 1.97 2jmkA9 LYS 90 HG2 -0.02 -0.00 -0.02 -0.04 1.46 1.38 2jmkA9 LYS 90 HG3 -0.02 -0.03 -0.14 -0.04 1.46 1.23 2jmkA9 LYS 90 HD2 -0.02 0.00 0.01 -0.04 1.69 1.64 2jmkA9 LYS 90 HD3 -0.02 0.00 -0.01 -0.04 1.68 1.62 2jmkA9 LYS 90 HE2 -0.03 -0.03 0.07 -0.04 2.99 2.96 2jmkA9 LYS 90 HE3 -0.02 0.01 -0.01 -0.04 2.99 2.94 2jmkA9 VAL 91 H -0.03 0.24 0.01 -0.55 8.24 7.91 2jmkA9 VAL 91 HA -0.02 0.08 0.42 -0.75 4.13 3.85 2jmkA9 VAL 91 HB 0.00 0.01 0.11 -0.04 2.12 2.20 2jmkA9 VAL 91 HG13 -0.00 0.00 0.09 -0.04 0.97 1.02 2jmkA9 VAL 91 HG23 0.03 0.00 -0.06 -0.04 0.95 0.89 2jmkA9 ILE 92 H -0.09 0.50 -0.28 -0.55 8.25 7.83 2jmkA9 ILE 92 HA 0.01 0.05 0.43 -0.75 4.18 3.92 2jmkA9 ILE 92 HB -0.37 0.03 0.11 -0.04 1.89 1.61 2jmkA9 ILE 92 HG12 -0.33 -0.06 -0.06 -0.04 1.49 1.01 2jmkA9 ILE 92 HG13 -0.14 0.07 0.02 -0.04 1.21 1.12 2jmkA9 ILE 92 HG23 -1.18 0.00 -0.17 -0.04 0.93 -0.45 2jmkA9 ILE 92 HD13 -0.39 -0.04 -0.27 -0.04 0.88 0.15 2jmkA9 LYS 93 H -0.14 0.58 -0.04 -0.55 8.42 8.27 2jmkA9 LYS 93 HA -0.08 0.02 0.39 -0.75 4.32 3.90 2jmkA9 LYS 93 HB2 -0.06 -0.04 0.09 -0.04 1.87 1.82 2jmkA9 LYS 93 HB3 -0.10 0.08 0.21 -0.04 1.79 1.94 2jmkA9 LYS 93 HG2 -0.06 0.15 0.32 -0.04 1.46 1.83 2jmkA9 LYS 93 HG3 -0.04 -0.02 -0.22 -0.04 1.46 1.14 2jmkA9 LYS 93 HD2 -0.03 -0.06 -0.01 -0.04 1.69 1.55 2jmkA9 LYS 93 HD3 -0.04 -0.03 -0.02 -0.04 1.68 1.55 2jmkA9 LYS 93 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.88 2jmkA9 LYS 93 HE3 -0.06 -0.07 -0.43 -0.04 2.99 2.40 2jmkA9 ALA 94 H -0.04 0.42 -0.43 -0.55 8.40 7.81 2jmkA9 ALA 94 HA -0.03 0.05 0.46 -0.75 4.34 4.06 2jmkA9 ALA 94 HB3 -0.04 0.00 0.08 -0.04 1.41 1.41 2jmkA9 THR 95 H -0.01 0.53 -0.09 -0.55 8.28 8.16 2jmkA9 THR 95 HA -0.35 0.03 0.40 -0.75 4.39 3.71 2jmkA9 THR 95 HB 0.13 0.05 0.11 -0.04 4.32 4.57 2jmkA9 THR 95 HG23 -0.59 -0.02 -0.09 -0.04 1.22 0.48 2jmkA9 ALA 96 H 0.20 0.47 -0.34 -0.55 8.40 8.18 2jmkA9 ALA 96 HA 0.54 0.07 0.47 -0.75 4.34 4.66 2jmkA9 ALA 96 HB3 0.20 0.00 0.02 -0.04 1.41 1.58 2jmkA9 GLU 97 H 0.05 0.39 -0.25 -0.55 8.60 8.24 2jmkA9 GLU 97 HA 0.06 0.06 0.46 -0.75 4.29 4.12 2jmkA9 GLU 97 HB2 -0.01 0.11 0.26 -0.04 2.09 2.41 2jmkA9 GLU 97 HB3 0.01 -0.07 -0.00 -0.04 1.99 1.88 2jmkA9 GLU 97 HG2 0.01 -0.04 0.03 -0.04 2.34 2.29 2jmkA9 GLU 97 HG3 0.01 0.01 0.05 -0.04 2.34 2.36 2jmkA9 LYS 98 H -0.08 0.50 -0.24 -0.55 8.42 8.04 2jmkA9 LYS 98 HA -0.05 -0.00 0.35 -0.75 4.32 3.87 2jmkA9 LYS 98 HB2 -0.44 0.15 0.14 -0.04 1.87 1.68 2jmkA9 LYS 98 HB3 -0.79 0.05 -0.07 -0.04 1.79 0.94 2jmkA9 LYS 98 HG2 -0.16 -0.02 -0.00 -0.04 1.46 1.24 2jmkA9 LYS 98 HG3 -0.00 -0.04 0.05 -0.04 1.46 1.43 2jmkA9 LYS 98 HD2 -0.08 0.01 0.01 -0.04 1.69 1.59 2jmkA9 LYS 98 HD3 -0.09 -0.03 -0.03 -0.04 1.68 1.49 2jmkA9 LYS 98 HE2 -0.00 -0.00 0.01 -0.04 2.99 2.95 2jmkA9 LYS 98 HE3 -0.02 -0.03 -0.02 -0.04 2.99 2.89 2jmkA9 PHE 99 H 0.19 0.28 -0.67 -0.55 8.34 7.59 2jmkA9 PHE 99 HA 0.15 0.01 0.27 -0.75 4.62 4.30 2jmkA9 PHE 99 HB2 0.06 0.35 0.05 -0.04 3.15 3.56 2jmkA9 PHE 99 HB3 0.08 -0.01 -0.10 -0.04 3.06 2.99 2jmkA9 PHE 99 HD2 0.03 0.08 0.03 -0.04 7.28 7.38 2jmkA9 PHE 99 HE2 -0.17 -0.02 -0.09 -0.04 7.38 7.06 2jmkA9 PHE 99 HZ 0.07 -0.07 -0.22 -0.04 7.32 7.06 2jmkA9 LYS 100 H 0.13 0.54 -0.59 -0.55 8.42 7.94 2jmkA9 LYS 100 HA 0.12 0.30 0.15 -0.75 4.32 4.13 2jmkA9 LYS 100 HB2 0.07 0.01 0.11 -0.04 1.87 2.01 2jmkA9 LYS 100 HB3 0.06 0.06 0.05 -0.04 1.79 1.92 2jmkA9 LYS 100 HG2 0.05 -0.06 -0.03 -0.04 1.46 1.38 2jmkA9 LYS 100 HG3 0.07 -0.03 -0.30 -0.04 1.46 1.16 2jmkA9 LYS 100 HD2 0.11 0.01 -0.09 -0.04 1.69 1.68 2jmkA9 LYS 100 HD3 0.07 0.06 0.06 -0.04 1.68 1.83 2jmkA9 LYS 100 HE2 0.09 -0.02 -0.03 -0.04 2.99 3.00 2jmkA9 LYS 100 HE3 0.16 -0.06 0.08 -0.04 2.99 3.13 2jmkA9 ASN 101 H 0.07 0.52 -0.47 -0.55 8.53 8.11 2jmkA9 ASN 101 HA 0.05 -0.02 0.33 -0.75 4.76 4.37 2jmkA9 ASN 101 HB2 0.05 0.16 0.10 -0.04 2.88 3.15 2jmkA9 ASN 101 HB3 0.03 -0.04 -0.04 -0.04 2.79 2.70 2jmkA9 ASN 101 HD21 0.05 0.06 0.05 -0.04 7.03 7.15 2jmkA9 ASN 101 HD22 0.03 -0.09 0.03 -0.04 7.74 7.67 2jmkA9 LYS 102 H 0.11 0.48 -0.28 -0.55 8.42 8.17 2jmkA9 LYS 102 HA 0.08 0.14 0.85 -0.75 4.32 4.63 2jmkA9 LYS 102 HB2 0.07 -0.05 0.19 -0.04 1.87 2.05 2jmkA9 LYS 102 HB3 0.04 -0.02 -0.05 -0.04 1.79 1.71 2jmkA9 LYS 102 HG2 0.15 0.14 -0.11 -0.04 1.46 1.60 2jmkA9 LYS 102 HG3 0.06 -0.01 -0.02 -0.04 1.46 1.44 2jmkA9 LYS 102 HD2 -0.01 -0.03 -0.09 -0.04 1.69 1.52 2jmkA9 LYS 102 HD3 0.04 -0.00 -0.03 -0.04 1.68 1.65 2jmkA9 LYS 102 HE2 -0.14 -0.02 -0.06 -0.04 2.99 2.74 2jmkA9 LYS 102 HE3 -0.18 -0.01 -0.07 -0.04 2.99 2.68 2jmkA9 GLY 103 H 0.15 0.34 -0.39 -0.55 8.43 7.98 2jmkA9 GLY 103 HA2 0.22 0.07 0.57 -0.51 4.01 4.35 2jmkA9 GLY 103 HA3 0.17 0.03 0.18 -0.51 4.01 3.88 2jmkA9 PHE 104 H 0.50 0.16 0.05 -0.55 8.34 8.50 2jmkA9 PHE 104 HA 0.04 0.08 0.40 -0.75 4.62 4.38 2jmkA9 PHE 104 HB2 0.02 -0.03 0.11 -0.04 3.15 3.22 2jmkA9 PHE 104 HB3 0.03 0.02 0.14 -0.04 3.06 3.20 2jmkA9 PHE 104 HD2 0.02 -0.02 0.03 -0.04 7.28 7.27 2jmkA9 PHE 104 HE2 0.02 0.04 -0.01 -0.04 7.38 7.39 2jmkA9 PHE 104 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 2jmkA9 LYS 105 H -0.53 0.13 -0.42 -0.55 8.42 7.06 2jmkA9 LYS 105 HA -0.52 0.05 0.65 -0.75 4.32 3.75 2jmkA9 LYS 105 HB2 -1.05 0.03 0.14 -0.04 1.87 0.95 2jmkA9 LYS 105 HB3 -0.30 -0.06 0.37 -0.04 1.79 1.76 2jmkA9 LYS 105 HG2 -0.20 -0.07 -0.00 -0.04 1.46 1.14 2jmkA9 LYS 105 HG3 -0.26 0.02 -0.05 -0.04 1.46 1.12 2jmkA9 LYS 105 HD2 -0.65 0.03 -0.00 -0.04 1.69 1.03 2jmkA9 LYS 105 HD3 -0.15 -0.05 -0.02 -0.04 1.68 1.42 2jmkA9 LYS 105 HE2 -0.10 -0.04 -0.02 -0.04 2.99 2.79 2jmkA9 LYS 105 HE3 -0.20 0.01 -0.02 -0.04 2.99 2.74 2jmkA9 VAL 106 H -0.13 0.29 0.22 -0.55 8.24 8.07 2jmkA9 VAL 106 HA -0.05 0.35 1.11 -0.75 4.13 4.78 2jmkA9 VAL 106 HB -0.01 -0.06 0.14 -0.04 2.12 2.15 2jmkA9 VAL 106 HG13 0.02 -0.03 -0.15 -0.04 0.97 0.77 2jmkA9 VAL 106 HG23 0.05 0.02 -0.23 -0.04 0.95 0.75 2jmkA9 GLU 107 H -0.06 0.77 0.47 -0.55 8.60 9.23 2jmkA9 GLU 107 HA -0.04 0.19 0.95 -0.75 4.29 4.64 2jmkA9 GLU 107 HB2 -0.06 0.03 -0.13 -0.04 2.09 1.88 2jmkA9 GLU 107 HB3 -0.05 -0.10 0.02 -0.04 1.99 1.82 2jmkA9 GLU 107 HG2 -0.03 0.02 -0.01 -0.04 2.34 2.28 2jmkA9 GLU 107 HG3 -0.03 0.04 0.13 -0.04 2.34 2.44 2jmkA9 THR 108 H -0.03 0.25 0.19 -0.55 8.28 8.14 2jmkA9 THR 108 HA -0.03 0.19 0.84 -0.75 4.39 4.63 2jmkA9 THR 108 HB -0.07 -0.01 0.15 -0.04 4.32 4.36 2jmkA9 THR 108 HG23 -0.04 0.04 -0.24 -0.04 1.22 0.94 2jmkA9 ASP 109 H -0.01 0.40 0.38 -0.55 8.40 8.63 2jmkA9 ASP 109 HA 0.01 -0.07 0.43 -0.75 4.63 4.25 2jmkA9 ASP 109 HB2 0.03 0.18 0.08 -0.04 2.71 2.95 2jmkA9 ASP 109 HB3 0.06 -0.24 0.30 -0.04 2.70 2.78 2jmkA9 MET 110 H -0.00 0.02 0.18 -0.55 8.47 8.12 2jmkA9 MET 110 HA -0.01 0.18 0.44 -0.75 4.52 4.37 2jmkA9 MET 110 HB2 -0.01 0.06 0.13 -0.04 2.15 2.28 2jmkA9 MET 110 HB3 -0.01 -0.02 0.11 -0.04 2.03 2.07 2jmkA9 MET 110 HG2 -0.01 0.04 0.06 -0.04 2.63 2.67 2jmkA9 MET 110 HG3 -0.01 0.00 0.05 -0.04 2.56 2.56 2jmkA9 MET 110 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08