============================================================================= 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 -7.367 12.619 -16.098 -99.200 -91.000 HIS 15 0.900 -18.909 24.452 -9.188 -99.200 -91.000 PHE 26 1.000 -2.107 9.023 -14.273 -99.200 -91.000 PHE 30 1.000 -4.331 12.226 -20.282 -99.200 -91.000 TYR 34 0.840 -8.095 12.631 -27.852 -99.200 -91.000 PHE 48 1.000 -14.690 9.510 -17.613 -99.200 -91.000 PHE 52 1.000 -12.892 5.369 -17.078 -99.200 -91.000 PHE 67 1.000 0.448 17.135 -10.458 -99.200 -91.000 PHE 81 1.000 0.723 9.984 -16.580 -99.200 -91.000 PHE 99 1.000 -7.200 15.803 -23.613 -99.200 -91.000 PHE 104 1.000 -6.581 25.075 -30.264 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmkA10 MET 1 H 0.01 0.00 0.06 -0.55 8.47 7.99 2jmkA10 MET 1 HA 0.01 0.01 0.11 -0.75 4.52 3.90 2jmkA10 MET 1 HB2 0.01 -0.03 0.15 -0.04 2.15 2.24 2jmkA10 MET 1 HB3 0.01 0.01 0.06 -0.04 2.03 2.07 2jmkA10 MET 1 HG2 0.01 -0.00 -0.01 -0.04 2.63 2.59 2jmkA10 MET 1 HG3 0.01 -0.02 -0.12 -0.04 2.56 2.38 2jmkA10 MET 1 HE3 0.00 -0.00 -0.02 -0.04 2.10 2.04 2jmkA10 THR 2 H 0.01 0.29 0.05 -0.55 8.28 8.08 2jmkA10 THR 2 HA 0.01 0.12 0.86 -0.75 4.39 4.63 2jmkA10 THR 2 HB 0.00 -0.06 0.03 -0.04 4.32 4.26 2jmkA10 THR 2 HG23 0.00 -0.01 -0.07 -0.04 1.22 1.10 2jmkA10 LEU 3 H 0.01 0.17 0.18 -0.55 8.37 8.18 2jmkA10 LEU 3 HA 0.01 0.28 0.96 -0.75 4.35 4.85 2jmkA10 LEU 3 HB2 0.03 -0.04 0.20 -0.04 1.64 1.79 2jmkA10 LEU 3 HB3 0.04 -0.04 0.09 -0.04 1.64 1.69 2jmkA10 LEU 3 HG 0.03 0.09 -0.09 -0.04 1.64 1.62 2jmkA10 LEU 3 HD13 0.02 0.04 -0.30 -0.04 0.93 0.64 2jmkA10 LEU 3 HD23 0.04 0.01 0.04 -0.04 0.89 0.94 2jmkA10 CYS 4 H -0.00 0.70 0.32 -0.55 8.50 8.96 2jmkA10 CYS 4 HA -0.04 0.01 0.89 -0.75 4.58 4.69 2jmkA10 CYS 4 HB2 -0.04 0.02 -0.06 -0.04 2.97 2.86 2jmkA10 CYS 4 HB3 -0.02 -0.04 -0.09 -0.04 2.97 2.79 2jmkA10 ALA 5 H -0.14 0.36 0.10 -0.55 8.40 8.18 2jmkA10 ALA 5 HA -0.10 0.14 1.13 -0.75 4.34 4.74 2jmkA10 ALA 5 HB3 -0.73 0.01 -0.03 -0.04 1.41 0.62 2jmkA10 MET 6 H -0.03 0.62 0.40 -0.55 8.47 8.92 2jmkA10 MET 6 HA -0.02 0.15 0.90 -0.75 4.52 4.80 2jmkA10 MET 6 HB2 0.07 -0.02 0.21 -0.04 2.15 2.37 2jmkA10 MET 6 HB3 0.02 0.01 -0.04 -0.04 2.03 1.98 2jmkA10 MET 6 HG2 -0.00 -0.06 -0.25 -0.04 2.63 2.27 2jmkA10 MET 6 HG3 0.00 0.01 -0.07 -0.04 2.56 2.47 2jmkA10 MET 6 HE3 -0.02 0.01 -0.15 -0.04 2.10 1.90 2jmkA10 TYR 7 H 0.07 0.59 0.15 -0.55 8.29 8.56 2jmkA10 TYR 7 HA 0.02 0.10 1.03 -0.75 4.56 4.96 2jmkA10 TYR 7 HB2 -0.11 -0.00 0.07 -0.04 3.06 2.97 2jmkA10 TYR 7 HB3 -0.04 -0.03 0.23 -0.04 2.98 3.10 2jmkA10 TYR 7 HD2 -0.01 0.01 -0.28 -0.04 7.15 6.83 2jmkA10 TYR 7 HE2 -0.03 -0.01 -0.14 -0.04 6.85 6.63 2jmkA10 ASN 8 H 0.02 0.69 0.36 -0.55 8.53 9.05 2jmkA10 ASN 8 HA 0.09 0.18 0.82 -0.75 4.76 5.10 2jmkA10 ASN 8 HB2 0.04 -0.02 0.05 -0.04 2.88 2.92 2jmkA10 ASN 8 HB3 0.04 -0.14 0.25 -0.04 2.79 2.90 2jmkA10 ASN 8 HD21 0.02 -0.01 -0.07 -0.04 7.03 6.93 2jmkA10 ASN 8 HD22 0.02 0.01 -0.10 -0.04 7.74 7.63 2jmkA10 ILE 9 H 0.10 0.63 0.39 -0.55 8.25 8.81 2jmkA10 ILE 9 HA 0.08 0.21 1.06 -0.75 4.18 4.78 2jmkA10 ILE 9 HB 0.09 0.02 -0.09 -0.04 1.89 1.86 2jmkA10 ILE 9 HG12 0.02 -0.07 -0.31 -0.04 1.49 1.09 2jmkA10 ILE 9 HG13 0.02 0.02 -0.05 -0.04 1.21 1.17 2jmkA10 ILE 9 HG23 0.08 0.06 0.15 -0.04 0.93 1.18 2jmkA10 ILE 9 HD13 -0.07 -0.00 -0.08 -0.04 0.88 0.69 2jmkA10 SER 10 H 0.04 0.54 0.19 -0.55 8.46 8.69 2jmkA10 SER 10 HA 0.03 0.23 0.86 -0.75 4.49 4.86 2jmkA10 SER 10 HB2 0.02 -0.14 0.30 -0.04 3.95 4.09 2jmkA10 SER 10 HB3 0.03 0.15 -0.02 -0.04 3.93 4.04 2jmkA10 MET 11 H 0.01 0.16 -0.04 -0.55 8.47 8.06 2jmkA10 MET 11 HA 0.00 0.08 0.33 -0.75 4.52 4.18 2jmkA10 MET 11 HB2 -0.01 0.03 0.03 -0.04 2.15 2.16 2jmkA10 MET 11 HB3 -0.01 -0.02 -0.18 -0.04 2.03 1.78 2jmkA10 MET 11 HG2 -0.02 -0.10 0.05 -0.04 2.63 2.52 2jmkA10 MET 11 HG3 -0.02 0.12 0.07 -0.04 2.56 2.68 2jmkA10 MET 11 HE3 -0.02 -0.01 -0.18 -0.04 2.10 1.85 2jmkA10 ALA 12 H -0.01 0.18 0.10 -0.55 8.40 8.12 2jmkA10 ALA 12 HA -0.00 0.03 0.26 -0.75 4.34 3.87 2jmkA10 ALA 12 HB3 -0.00 0.04 0.09 -0.04 1.41 1.49 2jmkA10 GLY 13 H -0.01 0.07 -0.12 -0.55 8.43 7.82 2jmkA10 GLY 13 HA2 -0.04 0.24 0.84 -0.51 4.01 4.54 2jmkA10 GLY 13 HA3 -0.02 -0.01 0.34 -0.51 4.01 3.81 2jmkA10 SER 14 H -0.04 0.53 -0.36 -0.55 8.46 8.04 2jmkA10 SER 14 HA -0.05 0.06 0.52 -0.75 4.49 4.27 2jmkA10 SER 14 HB2 0.00 -0.12 -0.15 -0.04 3.95 3.64 2jmkA10 SER 14 HB3 0.02 0.04 0.05 -0.04 3.93 4.00 2jmkA10 HIS 15 H 0.06 0.07 0.11 -0.55 8.41 8.09 2jmkA10 HIS 15 HA 0.01 0.10 0.46 -0.75 4.63 4.45 2jmkA10 HIS 15 HB2 0.01 -0.07 0.11 -0.04 3.26 3.28 2jmkA10 HIS 15 HB3 0.01 0.14 0.05 -0.04 3.20 3.35 2jmkA10 HIS 15 HD2 0.01 0.03 0.06 -0.04 6.97 7.02 2jmkA10 HIS 15 HE1 0.00 -0.01 -0.00 -0.04 7.75 7.70 2jmkA10 PRO 16 HA 0.06 0.12 0.44 -0.51 4.44 4.55 2jmkA10 PRO 16 HB2 0.05 -0.01 -0.10 -0.04 2.28 2.18 2jmkA10 PRO 16 HB3 0.05 0.03 0.04 -0.04 2.02 2.10 2jmkA10 PRO 16 HG2 0.06 0.01 0.11 -0.04 2.03 2.17 2jmkA10 PRO 16 HG3 0.07 0.04 0.07 -0.04 2.03 2.17 2jmkA10 PRO 16 HD2 0.29 0.05 0.23 -0.04 3.68 4.21 2jmkA10 PRO 16 HD3 0.14 0.16 0.21 -0.04 3.65 4.11 2jmkA10 THR 17 H 0.06 0.66 0.33 -0.55 8.28 8.78 2jmkA10 THR 17 HA 0.04 0.14 0.97 -0.75 4.39 4.79 2jmkA10 THR 17 HB 0.06 0.03 0.22 -0.04 4.32 4.59 2jmkA10 THR 17 HG23 0.04 -0.01 -0.14 -0.04 1.22 1.07 2jmkA10 THR 18 H 0.02 0.19 0.10 -0.55 8.28 8.05 2jmkA10 THR 18 HA 0.05 0.12 0.65 -0.75 4.39 4.46 2jmkA10 THR 18 HB 0.01 0.01 0.14 -0.04 4.32 4.44 2jmkA10 THR 18 HG23 0.01 -0.00 -0.13 -0.04 1.22 1.05 2jmkA10 ILE 19 H 0.07 0.85 0.33 -0.55 8.25 8.95 2jmkA10 ILE 19 HA -0.00 0.15 0.89 -0.75 4.18 4.47 2jmkA10 ILE 19 HB 0.00 -0.04 0.23 -0.04 1.89 2.05 2jmkA10 ILE 19 HG12 0.01 -0.01 -0.13 -0.04 1.49 1.31 2jmkA10 ILE 19 HG13 0.05 0.18 -0.03 -0.04 1.21 1.37 2jmkA10 ILE 19 HG23 -0.11 0.01 -0.08 -0.04 0.93 0.71 2jmkA10 ILE 19 HD13 0.03 -0.02 -0.04 -0.04 0.88 0.80 2jmkA10 CYS 20 H -0.01 0.25 0.14 -0.55 8.50 8.34 2jmkA10 CYS 20 HA -0.04 0.26 0.81 -0.75 4.58 4.86 2jmkA10 CYS 20 HB2 -0.02 0.01 0.22 -0.04 2.97 3.14 2jmkA10 CYS 20 HB3 -0.03 -0.02 0.04 -0.04 2.97 2.91 2jmkA10 VAL 21 H -0.11 0.59 0.36 -0.55 8.24 8.54 2jmkA10 VAL 21 HA -0.04 0.17 0.96 -0.75 4.13 4.47 2jmkA10 VAL 21 HB -0.14 -0.04 -0.02 -0.04 2.12 1.88 2jmkA10 VAL 21 HG13 0.05 -0.01 -0.16 -0.04 0.97 0.80 2jmkA10 VAL 21 HG23 -0.01 0.07 -0.38 -0.04 0.95 0.59 2jmkA10 VAL 22 H -0.03 0.20 0.17 -0.55 8.24 8.03 2jmkA10 VAL 22 HA -0.04 0.14 0.60 -0.75 4.13 4.08 2jmkA10 VAL 22 HB 0.01 -0.01 0.22 -0.04 2.12 2.30 2jmkA10 VAL 22 HG13 -0.01 0.04 0.08 -0.04 0.97 1.04 2jmkA10 VAL 22 HG23 0.02 -0.05 0.06 -0.04 0.95 0.94 2jmkA10 MET 23 H 0.02 0.72 0.37 -0.55 8.47 9.02 2jmkA10 MET 23 HA 0.21 0.08 0.38 -0.75 4.52 4.44 2jmkA10 MET 23 HB2 0.15 0.03 0.11 -0.04 2.15 2.39 2jmkA10 MET 23 HB3 0.09 0.06 0.07 -0.04 2.03 2.22 2jmkA10 MET 23 HG2 0.05 0.11 0.23 -0.04 2.63 2.97 2jmkA10 MET 23 HG3 0.07 -0.09 -0.02 -0.04 2.56 2.48 2jmkA10 MET 23 HE3 0.05 -0.02 -0.01 -0.04 2.10 2.08 2jmkA10 ASP 24 H 0.06 0.08 -0.34 -0.55 8.40 7.65 2jmkA10 ASP 24 HA 0.10 0.12 0.53 -0.75 4.63 4.62 2jmkA10 ASP 24 HB2 0.04 0.03 -0.01 -0.04 2.71 2.73 2jmkA10 ASP 24 HB3 0.05 0.04 0.10 -0.04 2.70 2.85 2jmkA10 ARG 25 H 0.08 0.33 -0.37 -0.55 8.46 7.95 2jmkA10 ARG 25 HA 0.13 0.15 0.82 -0.75 4.34 4.69 2jmkA10 ARG 25 HB2 0.05 -0.03 0.07 -0.04 1.90 1.95 2jmkA10 ARG 25 HB3 0.12 0.01 0.15 -0.04 1.80 2.04 2jmkA10 ARG 25 HG2 0.01 0.10 0.03 -0.04 1.67 1.77 2jmkA10 ARG 25 HG3 0.06 -0.01 0.04 -0.04 1.67 1.71 2jmkA10 ARG 25 HD2 0.04 -0.14 -0.20 -0.04 3.22 2.87 2jmkA10 ARG 25 HD3 0.01 0.06 -0.06 -0.04 3.22 3.19 2jmkA10 PHE 26 H 0.27 0.25 -0.52 -0.55 8.34 7.79 2jmkA10 PHE 26 HA 0.18 0.13 0.32 -0.75 4.62 4.50 2jmkA10 PHE 26 HB2 0.07 0.13 0.13 -0.04 3.15 3.44 2jmkA10 PHE 26 HB3 0.26 -0.07 0.01 -0.04 3.06 3.22 2jmkA10 PHE 26 HD2 0.08 -0.03 -0.09 -0.04 7.28 7.20 2jmkA10 PHE 26 HE2 -0.24 0.00 -0.18 -0.04 7.38 6.92 2jmkA10 PHE 26 HZ -0.53 -0.01 -0.40 -0.04 7.32 6.34 2jmkA10 LEU 27 H 0.35 0.19 -0.11 -0.55 8.37 8.26 2jmkA10 LEU 27 HA 0.30 0.08 0.33 -0.75 4.35 4.31 2jmkA10 LEU 27 HB2 0.16 0.02 0.09 -0.04 1.64 1.87 2jmkA10 LEU 27 HB3 0.15 0.05 -0.03 -0.04 1.64 1.77 2jmkA10 LEU 27 HG 0.01 -0.00 -0.01 -0.04 1.64 1.60 2jmkA10 LEU 27 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 2jmkA10 LEU 27 HD23 0.09 0.01 -0.13 -0.04 0.89 0.82 2jmkA10 GLU 28 H 0.23 0.10 -0.32 -0.55 8.60 8.06 2jmkA10 GLU 28 HA 0.22 0.04 0.32 -0.75 4.29 4.12 2jmkA10 GLU 28 HB2 0.17 -0.00 0.09 -0.04 2.09 2.30 2jmkA10 GLU 28 HB3 0.25 0.11 0.04 -0.04 1.99 2.35 2jmkA10 GLU 28 HG2 0.12 0.05 -0.02 -0.04 2.34 2.45 2jmkA10 GLU 28 HG3 0.29 -0.01 -0.06 -0.04 2.34 2.51 2jmkA10 SER 29 H 0.30 0.53 -0.27 -0.55 8.46 8.48 2jmkA10 SER 29 HA -0.12 0.02 0.36 -0.75 4.49 3.99 2jmkA10 SER 29 HB2 -0.19 -0.03 -0.00 -0.04 3.95 3.68 2jmkA10 SER 29 HB3 0.16 0.11 0.11 -0.04 3.93 4.28 2jmkA10 PHE 30 H 0.49 0.55 -0.18 -0.55 8.34 8.64 2jmkA10 PHE 30 HA 0.28 0.02 0.35 -0.75 4.62 4.52 2jmkA10 PHE 30 HB2 0.48 0.12 0.08 -0.04 3.15 3.80 2jmkA10 PHE 30 HB3 0.26 0.01 -0.00 -0.04 3.06 3.28 2jmkA10 PHE 30 HD2 0.43 -0.00 -0.16 -0.04 7.28 7.50 2jmkA10 PHE 30 HE2 0.07 0.02 -0.17 -0.04 7.38 7.26 2jmkA10 PHE 30 HZ -0.20 0.02 -0.10 -0.04 7.32 7.00 2jmkA10 SER 31 H 0.35 0.69 -0.17 -0.55 8.46 8.78 2jmkA10 SER 31 HA 0.31 0.01 0.36 -0.75 4.49 4.41 2jmkA10 SER 31 HB2 0.21 0.04 0.06 -0.04 3.95 4.22 2jmkA10 SER 31 HB3 0.21 0.07 0.10 -0.04 3.93 4.27 2jmkA10 GLU 32 H 0.19 0.63 -0.07 -0.55 8.60 8.80 2jmkA10 GLU 32 HA 0.11 0.02 0.42 -0.75 4.29 4.09 2jmkA10 GLU 32 HB2 0.36 0.07 0.11 -0.04 2.09 2.59 2jmkA10 GLU 32 HB3 -0.02 0.09 0.03 -0.04 1.99 2.04 2jmkA10 GLU 32 HG2 0.67 0.02 -0.01 -0.04 2.34 2.98 2jmkA10 GLU 32 HG3 0.18 -0.08 0.03 -0.04 2.34 2.43 2jmkA10 LEU 33 H 0.01 0.51 -0.34 -0.55 8.37 8.00 2jmkA10 LEU 33 HA -0.38 -0.03 0.41 -0.75 4.35 3.60 2jmkA10 LEU 33 HB2 -0.30 0.23 0.10 -0.04 1.64 1.62 2jmkA10 LEU 33 HB3 -0.08 0.09 0.04 -0.04 1.64 1.66 2jmkA10 LEU 33 HG -0.44 -0.00 -0.09 -0.04 1.64 1.07 2jmkA10 LEU 33 HD13 0.06 -0.01 -0.18 -0.04 0.93 0.77 2jmkA10 LEU 33 HD23 -0.28 -0.01 -0.05 -0.04 0.89 0.51 2jmkA10 TYR 34 H 0.28 0.60 -0.17 -0.55 8.29 8.44 2jmkA10 TYR 34 HA -0.20 0.02 0.31 -0.75 4.56 3.94 2jmkA10 TYR 34 HB2 0.34 -0.01 0.04 -0.04 3.06 3.40 2jmkA10 TYR 34 HB3 0.10 0.15 0.10 -0.04 2.98 3.29 2jmkA10 TYR 34 HD2 -0.65 -0.01 -0.04 -0.04 7.15 6.41 2jmkA10 TYR 34 HE2 -0.21 -0.01 -0.12 -0.04 6.85 6.47 2jmkA10 ASP 35 H -0.04 0.21 -0.75 -0.55 8.40 7.27 2jmkA10 ASP 35 HA -0.34 0.13 0.63 -0.75 4.63 4.29 2jmkA10 ASP 35 HB2 -0.04 0.11 0.18 -0.04 2.71 2.92 2jmkA10 ASP 35 HB3 -0.09 -0.04 -0.02 -0.04 2.70 2.51 2jmkA10 ILE 36 H -0.21 0.62 0.15 -0.55 8.25 8.26 2jmkA10 ILE 36 HA -0.17 -0.02 0.40 -0.75 4.18 3.63 2jmkA10 ILE 36 HB -0.37 -0.01 0.10 -0.04 1.89 1.57 2jmkA10 ILE 36 HG12 -0.27 0.05 -0.27 -0.04 1.49 0.97 2jmkA10 ILE 36 HG13 -0.20 -0.09 0.02 -0.04 1.21 0.90 2jmkA10 ILE 36 HG23 -0.73 0.04 0.07 -0.04 0.93 0.27 2jmkA10 ILE 36 HD13 -0.45 -0.01 -0.10 -0.04 0.88 0.28 2jmkA10 ILE 37 H -0.19 0.62 -0.21 -0.55 8.25 7.92 2jmkA10 ILE 37 HA -0.10 -0.03 0.32 -0.75 4.18 3.61 2jmkA10 ILE 37 HB 0.04 0.05 0.03 -0.04 1.89 1.97 2jmkA10 ILE 37 HG12 0.28 -0.01 -0.11 -0.04 1.49 1.60 2jmkA10 ILE 37 HG13 0.01 0.04 0.01 -0.04 1.21 1.24 2jmkA10 ILE 37 HG23 -0.22 -0.05 -0.21 -0.04 0.93 0.41 2jmkA10 ILE 37 HD13 0.08 -0.04 -0.09 -0.04 0.88 0.79 2jmkA10 ASP 38 H -0.24 0.23 -0.69 -0.55 8.40 7.15 2jmkA10 ASP 38 HA -0.18 0.03 0.43 -0.75 4.63 4.16 2jmkA10 ASP 38 HB2 -0.39 0.15 0.16 -0.04 2.71 2.59 2jmkA10 ASP 38 HB3 -0.21 -0.01 0.03 -0.04 2.70 2.47 2jmkA10 GLU 39 H -0.14 0.29 -0.36 -0.55 8.60 7.85 2jmkA10 GLU 39 HA -0.07 0.14 0.71 -0.75 4.29 4.32 2jmkA10 GLU 39 HB2 -0.09 0.05 0.12 -0.04 2.09 2.13 2jmkA10 GLU 39 HB3 -0.06 -0.21 0.19 -0.04 1.99 1.86 2jmkA10 GLU 39 HG2 -0.11 0.16 -0.01 -0.04 2.34 2.33 2jmkA10 GLU 39 HG3 -0.08 -0.07 0.01 -0.04 2.34 2.16 2jmkA10 ASN 40 H -0.05 0.08 0.11 -0.55 8.53 8.13 2jmkA10 ASN 40 HA -0.04 0.28 0.81 -0.75 4.76 5.05 2jmkA10 ASN 40 HB2 -0.03 0.09 -0.06 -0.04 2.88 2.83 2jmkA10 ASN 40 HB3 -0.03 -0.05 0.12 -0.04 2.79 2.80 2jmkA10 ASN 40 HD21 -0.02 -0.06 0.16 -0.04 7.03 7.07 2jmkA10 ASN 40 HD22 -0.01 -0.01 0.07 -0.04 7.74 7.75 2jmkA10 ASP 41 H -0.05 0.21 -0.09 -0.55 8.40 7.92 2jmkA10 ASP 41 HA -0.02 0.08 0.64 -0.75 4.63 4.57 2jmkA10 ASP 41 HB2 -0.05 0.10 0.17 -0.04 2.71 2.89 2jmkA10 ASP 41 HB3 -0.02 -0.15 0.07 -0.04 2.70 2.56 2jmkA10 THR 42 H -0.01 0.32 0.30 -0.55 8.28 8.34 2jmkA10 THR 42 HA -0.01 0.17 0.60 -0.75 4.39 4.39 2jmkA10 THR 42 HB 0.00 0.01 0.04 -0.04 4.32 4.33 2jmkA10 THR 42 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 2jmkA10 ASP 43 H 0.00 0.10 0.05 -0.55 8.40 8.00 2jmkA10 ASP 43 HA 0.01 0.17 0.51 -0.75 4.63 4.57 2jmkA10 ASP 43 HB2 0.01 -0.02 0.06 -0.04 2.71 2.72 2jmkA10 ASP 43 HB3 0.01 0.06 0.07 -0.04 2.70 2.80 2jmkA10 VAL 44 H 0.01 0.05 -0.45 -0.55 8.24 7.30 2jmkA10 VAL 44 HA 0.04 0.16 0.58 -0.75 4.13 4.16 2jmkA10 VAL 44 HB -0.00 0.12 -0.03 -0.04 2.12 2.16 2jmkA10 VAL 44 HG13 0.06 0.01 -0.01 -0.04 0.97 0.99 2jmkA10 VAL 44 HG23 0.01 -0.01 -0.04 -0.04 0.95 0.87 2jmkA10 MET 45 H 0.02 0.15 -0.47 -0.55 8.47 7.62 2jmkA10 MET 45 HA 0.07 0.06 0.34 -0.75 4.52 4.24 2jmkA10 MET 45 HB2 0.03 0.26 0.17 -0.04 2.15 2.57 2jmkA10 MET 45 HB3 0.05 0.02 -0.04 -0.04 2.03 2.02 2jmkA10 MET 45 HG2 -0.03 0.22 0.11 -0.04 2.63 2.89 2jmkA10 MET 45 HG3 -0.00 -0.02 0.03 -0.04 2.56 2.52 2jmkA10 MET 45 HE3 0.04 -0.00 -0.06 -0.04 2.10 2.04 2jmkA10 MET 46 H 0.05 0.26 -0.24 -0.55 8.47 7.99 2jmkA10 MET 46 HA 0.05 0.07 0.35 -0.75 4.52 4.24 2jmkA10 MET 46 HB2 0.03 0.03 0.00 -0.04 2.15 2.17 2jmkA10 MET 46 HB3 0.03 0.03 0.09 -0.04 2.03 2.14 2jmkA10 MET 46 HG2 0.04 0.01 -0.04 -0.04 2.63 2.60 2jmkA10 MET 46 HG3 0.03 0.01 -0.05 -0.04 2.56 2.51 2jmkA10 MET 46 HE3 0.02 -0.01 0.01 -0.04 2.10 2.08 2jmkA10 ASP 47 H 0.07 0.15 -0.40 -0.55 8.40 7.67 2jmkA10 ASP 47 HA 0.05 0.07 0.43 -0.75 4.63 4.42 2jmkA10 ASP 47 HB2 0.05 0.00 0.10 -0.04 2.71 2.82 2jmkA10 ASP 47 HB3 0.09 0.10 0.08 -0.04 2.70 2.93 2jmkA10 PHE 48 H 0.21 0.59 -0.13 -0.55 8.34 8.46 2jmkA10 PHE 48 HA 0.15 0.02 0.44 -0.75 4.62 4.48 2jmkA10 PHE 48 HB2 0.02 -0.03 0.05 -0.04 3.15 3.15 2jmkA10 PHE 48 HB3 -0.01 0.11 0.17 -0.04 3.06 3.29 2jmkA10 PHE 48 HD2 -0.01 0.02 -0.08 -0.04 7.28 7.17 2jmkA10 PHE 48 HE2 -0.57 -0.01 -0.10 -0.04 7.38 6.65 2jmkA10 PHE 48 HZ -0.74 0.06 -0.07 -0.04 7.32 6.53 2jmkA10 ILE 49 H 0.15 0.68 -0.07 -0.55 8.25 8.45 2jmkA10 ILE 49 HA -0.17 -0.00 0.48 -0.75 4.18 3.74 2jmkA10 ILE 49 HB 0.04 0.08 0.09 -0.04 1.89 2.06 2jmkA10 ILE 49 HG12 0.09 -0.02 -0.04 -0.04 1.49 1.47 2jmkA10 ILE 49 HG13 0.24 -0.02 0.02 -0.04 1.21 1.41 2jmkA10 ILE 49 HG23 0.00 -0.02 -0.11 -0.04 0.93 0.77 2jmkA10 ILE 49 HD13 0.08 -0.02 -0.19 -0.04 0.88 0.71 2jmkA10 SER 50 H 0.02 0.47 -0.14 -0.55 8.46 8.26 2jmkA10 SER 50 HA -0.02 0.14 0.50 -0.75 4.49 4.35 2jmkA10 SER 50 HB2 0.01 0.05 0.14 -0.04 3.95 4.10 2jmkA10 SER 50 HB3 0.01 -0.01 0.06 -0.04 3.93 3.95 2jmkA10 ARG 51 H -0.01 0.24 -0.42 -0.55 8.46 7.71 2jmkA10 ARG 51 HA -0.07 0.03 0.52 -0.75 4.34 4.07 2jmkA10 ARG 51 HB2 -0.00 0.03 0.11 -0.04 1.90 1.99 2jmkA10 ARG 51 HB3 0.03 -0.00 0.19 -0.04 1.80 1.97 2jmkA10 ARG 51 HG2 -0.07 -0.08 -0.04 -0.04 1.67 1.45 2jmkA10 ARG 51 HG3 -0.33 -0.01 -0.24 -0.04 1.67 1.05 2jmkA10 ARG 51 HD2 -0.14 0.02 0.06 -0.04 3.22 3.12 2jmkA10 ARG 51 HD3 -0.06 0.00 0.03 -0.04 3.22 3.15 2jmkA10 PHE 52 H -0.03 0.48 -0.04 -0.55 8.34 8.20 2jmkA10 PHE 52 HA -0.17 0.02 0.55 -0.75 4.62 4.26 2jmkA10 PHE 52 HB2 -0.66 0.16 0.20 -0.04 3.15 2.81 2jmkA10 PHE 52 HB3 -0.31 -0.07 -0.04 -0.04 3.06 2.59 2jmkA10 PHE 52 HD2 -0.41 0.09 0.05 -0.04 7.28 6.97 2jmkA10 PHE 52 HE2 0.09 -0.06 -0.16 -0.04 7.38 7.20 2jmkA10 PHE 52 HZ 0.12 -0.03 -0.05 -0.04 7.32 7.32 2jmkA10 ALA 53 H -0.05 0.30 0.06 -0.55 8.40 8.15 2jmkA10 ALA 53 HA -0.02 0.11 0.67 -0.75 4.34 4.34 2jmkA10 ALA 53 HB3 -0.04 -0.06 0.13 -0.04 1.41 1.40 2jmkA10 ARG 54 H -0.03 0.14 0.26 -0.55 8.46 8.27 2jmkA10 ARG 54 HA -0.03 0.22 0.71 -0.75 4.34 4.48 2jmkA10 ARG 54 HB2 -0.02 -0.05 0.19 -0.04 1.90 1.98 2jmkA10 ARG 54 HB3 -0.02 -0.06 -0.02 -0.04 1.80 1.66 2jmkA10 ARG 54 HG2 -0.04 0.16 -0.07 -0.04 1.67 1.68 2jmkA10 ARG 54 HG3 -0.03 -0.08 0.04 -0.04 1.67 1.55 2jmkA10 ARG 54 HD2 -0.03 0.07 0.03 -0.04 3.22 3.24 2jmkA10 ARG 54 HD3 -0.04 0.04 -0.01 -0.04 3.22 3.16 2jmkA10 THR 55 H -0.02 0.21 0.13 -0.55 8.28 8.05 2jmkA10 THR 55 HA -0.01 0.16 0.64 -0.75 4.39 4.42 2jmkA10 THR 55 HB -0.01 -0.02 0.15 -0.04 4.32 4.40 2jmkA10 THR 55 HG23 -0.01 0.03 0.02 -0.04 1.22 1.22 2jmkA10 ASP 56 H -0.01 0.51 -0.05 -0.55 8.40 8.30 2jmkA10 ASP 56 HA -0.01 0.20 0.89 -0.75 4.63 4.96 2jmkA10 ASP 56 HB2 -0.01 0.03 -0.02 -0.04 2.71 2.67 2jmkA10 ASP 56 HB3 -0.01 -0.08 0.09 -0.04 2.70 2.65 2jmkA10 GLU 57 H -0.01 0.16 0.07 -0.55 8.60 8.27 2jmkA10 GLU 57 HA -0.01 0.26 0.86 -0.75 4.29 4.65 2jmkA10 GLU 57 HB2 -0.01 -0.01 0.13 -0.04 2.09 2.16 2jmkA10 GLU 57 HB3 -0.01 0.02 0.15 -0.04 1.99 2.12 2jmkA10 GLU 57 HG2 -0.01 0.10 -0.32 -0.04 2.34 2.07 2jmkA10 GLU 57 HG3 -0.01 -0.01 -0.11 -0.04 2.34 2.17 2jmkA10 ILE 58 H -0.01 0.16 -0.25 -0.55 8.25 7.59 2jmkA10 ILE 58 HA -0.01 0.16 0.90 -0.75 4.18 4.49 2jmkA10 ILE 58 HB -0.01 0.01 0.14 -0.04 1.89 1.98 2jmkA10 ILE 58 HG12 -0.01 -0.16 -0.09 -0.04 1.49 1.19 2jmkA10 ILE 58 HG13 -0.01 0.04 -0.01 -0.04 1.21 1.19 2jmkA10 ILE 58 HG23 -0.01 -0.00 -0.05 -0.04 0.93 0.83 2jmkA10 ILE 58 HD13 -0.01 0.02 -0.06 -0.04 0.88 0.79 2jmkA10 MET 59 H -0.01 0.22 -0.02 -0.55 8.47 8.13 2jmkA10 MET 59 HA -0.00 0.05 0.53 -0.75 4.52 4.33 2jmkA10 MET 59 HB2 -0.01 0.02 0.15 -0.04 2.15 2.27 2jmkA10 MET 59 HB3 -0.01 0.08 0.04 -0.04 2.03 2.10 2jmkA10 MET 59 HG2 -0.01 0.04 -0.16 -0.04 2.63 2.47 2jmkA10 MET 59 HG3 -0.01 -0.11 -0.79 -0.04 2.56 1.61 2jmkA10 MET 59 HE3 -0.01 0.01 -0.04 -0.04 2.10 2.02 2jmkA10 PRO 60 HA -0.00 0.15 0.49 -0.51 4.44 4.57 2jmkA10 PRO 60 HB2 -0.00 0.07 -0.01 -0.04 2.28 2.30 2jmkA10 PRO 60 HB3 -0.00 0.05 0.11 -0.04 2.02 2.14 2jmkA10 PRO 60 HG2 -0.00 -0.02 0.08 -0.04 2.03 2.04 2jmkA10 PRO 60 HG3 -0.00 0.08 0.05 -0.04 2.03 2.12 2jmkA10 PRO 60 HD2 -0.00 0.13 0.05 -0.04 3.68 3.81 2jmkA10 PRO 60 HD3 -0.00 0.08 0.07 -0.04 3.65 3.75 2jmkA10 GLU 61 H -0.00 0.07 -0.07 -0.55 8.60 8.06 2jmkA10 GLU 61 HA 0.00 0.29 0.76 -0.75 4.29 4.58 2jmkA10 GLU 61 HB2 0.00 -0.06 0.04 -0.04 2.09 2.03 2jmkA10 GLU 61 HB3 0.00 0.00 0.19 -0.04 1.99 2.15 2jmkA10 GLU 61 HG2 0.00 0.02 -0.40 -0.04 2.34 1.92 2jmkA10 GLU 61 HG3 0.00 -0.04 -0.04 -0.04 2.34 2.22 2jmkA10 ASP 62 H -0.00 0.07 -0.33 -0.55 8.40 7.60 2jmkA10 ASP 62 HA 0.00 0.14 0.55 -0.75 4.63 4.56 2jmkA10 ASP 62 HB2 -0.00 0.05 0.11 -0.04 2.71 2.82 2jmkA10 ASP 62 HB3 -0.00 0.03 -0.05 -0.04 2.70 2.64 2jmkA10 LYS 63 H 0.01 0.65 0.48 -0.55 8.42 9.00 2jmkA10 LYS 63 HA 0.01 0.17 0.87 -0.75 4.32 4.62 2jmkA10 LYS 63 HB2 0.01 0.04 0.10 -0.04 1.87 1.98 2jmkA10 LYS 63 HB3 0.02 0.04 -0.03 -0.04 1.79 1.78 2jmkA10 LYS 63 HG2 0.01 -0.02 0.02 -0.04 1.46 1.42 2jmkA10 LYS 63 HG3 0.01 0.06 -0.20 -0.04 1.46 1.29 2jmkA10 LYS 63 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 2jmkA10 LYS 63 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.62 2jmkA10 LYS 63 HE2 0.02 0.00 -0.04 -0.04 2.99 2.93 2jmkA10 LYS 63 HE3 0.01 0.00 -0.01 -0.04 2.99 2.96 2jmkA10 THR 64 H 0.02 0.14 0.14 -0.55 8.28 8.04 2jmkA10 THR 64 HA 0.02 0.16 0.66 -0.75 4.39 4.48 2jmkA10 THR 64 HB 0.06 0.01 0.11 -0.04 4.32 4.46 2jmkA10 THR 64 HG23 0.09 0.00 -0.05 -0.04 1.22 1.22 2jmkA10 VAL 65 H 0.03 0.74 0.45 -0.55 8.24 8.91 2jmkA10 VAL 65 HA 0.05 0.18 0.80 -0.75 4.13 4.41 2jmkA10 VAL 65 HB 0.04 -0.11 -0.02 -0.04 2.12 1.99 2jmkA10 VAL 65 HG13 0.07 -0.05 -0.27 -0.04 0.97 0.68 2jmkA10 VAL 65 HG23 0.08 -0.01 0.10 -0.04 0.95 1.08 2jmkA10 GLY 66 H 0.07 0.13 0.26 -0.55 8.43 8.34 2jmkA10 GLY 66 HA2 -0.01 0.12 0.44 -0.51 4.01 4.05 2jmkA10 GLY 66 HA3 0.00 0.02 0.57 -0.51 4.01 4.09 2jmkA10 PHE 67 H -0.40 0.62 0.39 -0.55 8.34 8.39 2jmkA10 PHE 67 HA -0.03 0.22 1.00 -0.75 4.62 5.06 2jmkA10 PHE 67 HB2 -0.03 0.06 0.09 -0.04 3.15 3.23 2jmkA10 PHE 67 HB3 -0.02 -0.04 -0.06 -0.04 3.06 2.90 2jmkA10 PHE 67 HD2 -0.01 -0.01 -0.21 -0.04 7.28 7.01 2jmkA10 PHE 67 HE2 0.01 0.01 -0.08 -0.04 7.38 7.28 2jmkA10 PHE 67 HZ 0.01 0.01 -0.06 -0.04 7.32 7.24 2jmkA10 VAL 68 H 0.00 0.64 0.41 -0.55 8.24 8.75 2jmkA10 VAL 68 HA -0.04 0.29 1.20 -0.75 4.13 4.83 2jmkA10 VAL 68 HB -0.97 -0.06 0.14 -0.04 2.12 1.20 2jmkA10 VAL 68 HG13 -0.29 0.04 -0.18 -0.04 0.97 0.50 2jmkA10 VAL 68 HG23 0.23 -0.06 -0.20 -0.04 0.95 0.89 2jmkA10 VAL 69 H 0.03 0.62 0.35 -0.55 8.24 8.68 2jmkA10 VAL 69 HA 0.02 0.10 0.94 -0.75 4.13 4.43 2jmkA10 VAL 69 HB 0.05 -0.03 0.13 -0.04 2.12 2.24 2jmkA10 VAL 69 HG13 0.03 0.00 -0.12 -0.04 0.97 0.83 2jmkA10 VAL 69 HG23 0.14 0.00 -0.08 -0.04 0.95 0.97 2jmkA10 VAL 70 H 0.01 0.44 0.24 -0.55 8.24 8.39 2jmkA10 VAL 70 HA -0.04 0.31 1.08 -0.75 4.13 4.73 2jmkA10 VAL 70 HB 0.07 0.05 0.37 -0.04 2.12 2.57 2jmkA10 VAL 70 HG13 0.02 -0.02 -0.12 -0.04 0.97 0.81 2jmkA10 VAL 70 HG23 -0.11 0.01 -0.20 -0.04 0.95 0.61 2jmkA10 ASN 71 H 0.01 0.77 0.18 -0.55 8.53 8.94 2jmkA10 ASN 71 HA 0.02 0.23 1.07 -0.75 4.76 5.33 2jmkA10 ASN 71 HB2 0.02 0.02 -0.09 -0.04 2.88 2.80 2jmkA10 ASN 71 HB3 0.02 0.00 0.12 -0.04 2.79 2.89 2jmkA10 ASN 71 HD21 0.02 0.06 -0.03 -0.04 7.03 7.04 2jmkA10 ASN 71 HD22 0.02 0.05 -0.02 -0.04 7.74 7.74 2jmkA10 ALA 72 H 0.02 0.82 0.19 -0.55 8.40 8.89 2jmkA10 ALA 72 HA 0.03 0.11 0.44 -0.75 4.34 4.18 2jmkA10 ALA 72 HB3 0.01 0.05 0.02 -0.04 1.41 1.45 2jmkA10 ASP 73 H 0.01 0.27 -0.10 -0.55 8.40 8.03 2jmkA10 ASP 73 HA 0.01 0.05 0.44 -0.75 4.63 4.38 2jmkA10 ASP 73 HB2 -0.00 0.25 0.23 -0.04 2.71 3.15 2jmkA10 ASP 73 HB3 0.01 -0.12 0.10 -0.04 2.70 2.64 2jmkA10 LYS 74 H 0.02 0.03 -0.28 -0.55 8.42 7.63 2jmkA10 LYS 74 HA 0.03 0.20 0.71 -0.75 4.32 4.51 2jmkA10 LYS 74 HB2 0.03 -0.06 0.00 -0.04 1.87 1.80 2jmkA10 LYS 74 HB3 0.03 0.04 0.11 -0.04 1.79 1.92 2jmkA10 LYS 74 HG2 0.02 -0.08 -0.15 -0.04 1.46 1.21 2jmkA10 LYS 74 HG3 0.02 -0.03 -0.03 -0.04 1.46 1.38 2jmkA10 LYS 74 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 2jmkA10 LYS 74 HD3 0.02 0.10 -0.01 -0.04 1.68 1.75 2jmkA10 LYS 74 HE2 0.01 0.02 -0.04 -0.04 2.99 2.94 2jmkA10 LYS 74 HE3 0.01 -0.02 -0.10 -0.04 2.99 2.85 2jmkA10 LYS 75 H 0.03 0.18 -0.78 -0.55 8.42 7.30 2jmkA10 LYS 75 HA 0.04 -0.03 0.37 -0.75 4.32 3.94 2jmkA10 LYS 75 HB2 0.03 -0.09 0.31 -0.04 1.87 2.08 2jmkA10 LYS 75 HB3 0.05 0.05 0.10 -0.04 1.79 1.94 2jmkA10 LYS 75 HG2 0.07 -0.14 -0.67 -0.04 1.46 0.68 2jmkA10 LYS 75 HG3 0.09 0.10 0.06 -0.04 1.46 1.66 2jmkA10 LYS 75 HD2 0.25 0.25 0.09 -0.04 1.69 2.24 2jmkA10 LYS 75 HD3 0.16 -0.04 0.01 -0.04 1.68 1.76 2jmkA10 LYS 75 HE2 0.15 -0.07 -0.02 -0.04 2.99 3.01 2jmkA10 LYS 75 HE3 0.09 -0.05 -0.04 -0.04 2.99 2.95 2jmkA10 LEU 76 H 0.03 0.46 -0.04 -0.55 8.37 8.28 2jmkA10 LEU 76 HA 0.04 0.28 1.00 -0.75 4.35 4.91 2jmkA10 LEU 76 HB2 0.02 -0.17 0.01 -0.04 1.64 1.46 2jmkA10 LEU 76 HB3 0.03 -0.02 -0.03 -0.04 1.64 1.57 2jmkA10 LEU 76 HG 0.03 -0.04 -0.27 -0.04 1.64 1.32 2jmkA10 LEU 76 HD13 0.03 -0.04 -0.05 -0.04 0.93 0.82 2jmkA10 LEU 76 HD23 0.04 0.05 -0.08 -0.04 0.89 0.86 2jmkA10 MET 77 H 0.02 0.58 0.29 -0.55 8.47 8.82 2jmkA10 MET 77 HA -0.06 0.24 1.06 -0.75 4.52 5.00 2jmkA10 MET 77 HB2 0.02 0.09 0.10 -0.04 2.15 2.32 2jmkA10 MET 77 HB3 -0.11 -0.06 0.00 -0.04 2.03 1.82 2jmkA10 MET 77 HG2 -0.11 -0.06 -0.12 -0.04 2.63 2.30 2jmkA10 MET 77 HG3 -0.13 0.05 -0.10 -0.04 2.56 2.35 2jmkA10 MET 77 HE3 0.09 -0.02 -0.37 -0.04 2.10 1.76 2jmkA10 SER 78 H -0.03 0.64 0.30 -0.55 8.46 8.82 2jmkA10 SER 78 HA 0.00 0.29 1.09 -0.75 4.49 5.12 2jmkA10 SER 78 HB2 0.07 -0.15 0.14 -0.04 3.95 3.97 2jmkA10 SER 78 HB3 0.05 0.05 0.07 -0.04 3.93 4.06 2jmkA10 VAL 79 H -0.02 0.63 0.36 -0.55 8.24 8.67 2jmkA10 VAL 79 HA 0.02 0.15 1.11 -0.75 4.13 4.66 2jmkA10 VAL 79 HB 0.12 -0.03 -0.03 -0.04 2.12 2.14 2jmkA10 VAL 79 HG13 0.13 0.02 -0.15 -0.04 0.97 0.93 2jmkA10 VAL 79 HG23 -0.12 0.01 0.03 -0.04 0.95 0.83 2jmkA10 SER 80 H -0.20 0.46 0.24 -0.55 8.46 8.41 2jmkA10 SER 80 HA -0.20 0.32 1.12 -0.75 4.49 4.98 2jmkA10 SER 80 HB2 -2.12 0.07 0.32 -0.04 3.95 2.18 2jmkA10 SER 80 HB3 -0.85 -0.01 0.08 -0.04 3.93 3.12 2jmkA10 PHE 81 H 0.08 0.29 0.15 -0.55 8.34 8.31 2jmkA10 PHE 81 HA -0.17 0.12 0.92 -0.75 4.62 4.74 2jmkA10 PHE 81 HB2 -0.23 -0.01 0.05 -0.04 3.15 2.92 2jmkA10 PHE 81 HB3 -0.21 -0.00 -0.10 -0.04 3.06 2.70 2jmkA10 PHE 81 HD2 -0.37 -0.06 -0.23 -0.04 7.28 6.58 2jmkA10 PHE 81 HE2 -0.52 -0.03 -0.15 -0.04 7.38 6.64 2jmkA10 PHE 81 HZ -0.66 0.01 -0.19 -0.04 7.32 6.45 2jmkA10 SER 82 H -0.02 0.51 0.35 -0.55 8.46 8.76 2jmkA10 SER 82 HA 0.02 0.17 0.95 -0.75 4.49 4.89 2jmkA10 SER 82 HB2 0.03 0.13 0.06 -0.04 3.95 4.14 2jmkA10 SER 82 HB3 0.03 -0.06 0.03 -0.04 3.93 3.89 2jmkA10 ASP 83 H 0.02 0.16 0.14 -0.55 8.40 8.18 2jmkA10 ASP 83 HA 0.02 0.01 0.38 -0.75 4.63 4.29 2jmkA10 ASP 83 HB2 0.04 0.15 0.34 -0.04 2.71 3.20 2jmkA10 ASP 83 HB3 0.03 -0.04 0.15 -0.04 2.70 2.80 2jmkA10 ILE 84 H 0.03 0.11 0.01 -0.55 8.25 7.85 2jmkA10 ILE 84 HA 0.05 0.22 0.85 -0.75 4.18 4.55 2jmkA10 ILE 84 HB 0.05 -0.13 0.06 -0.04 1.89 1.83 2jmkA10 ILE 84 HG12 0.07 0.01 -0.29 -0.04 1.49 1.24 2jmkA10 ILE 84 HG13 0.00 -0.01 -0.22 -0.04 1.21 0.95 2jmkA10 ILE 84 HG23 0.17 0.06 -0.29 -0.04 0.93 0.83 2jmkA10 ILE 84 HD13 -0.10 -0.01 -0.14 -0.04 0.88 0.58 2jmkA10 ASP 85 H 0.02 0.10 0.12 -0.55 8.40 8.09 2jmkA10 ASP 85 HA -0.00 0.22 0.66 -0.75 4.63 4.76 2jmkA10 ASP 85 HB2 -0.01 -0.21 0.06 -0.04 2.71 2.51 2jmkA10 ASP 85 HB3 -0.00 0.01 0.16 -0.04 2.70 2.82 2jmkA10 GLU 86 H -0.02 0.19 0.19 -0.55 8.60 8.41 2jmkA10 GLU 86 HA -0.05 0.19 0.50 -0.75 4.29 4.18 2jmkA10 GLU 86 HB2 -0.03 0.07 0.04 -0.04 2.09 2.13 2jmkA10 GLU 86 HB3 -0.02 0.08 0.11 -0.04 1.99 2.12 2jmkA10 GLU 86 HG2 -0.02 -0.09 0.18 -0.04 2.34 2.37 2jmkA10 GLU 86 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 2jmkA10 ASN 87 H -0.02 0.08 0.02 -0.55 8.53 8.06 2jmkA10 ASN 87 HA -0.04 0.16 0.42 -0.75 4.76 4.55 2jmkA10 ASN 87 HB2 -0.02 0.03 0.14 -0.04 2.88 2.99 2jmkA10 ASN 87 HB3 -0.02 -0.02 0.06 -0.04 2.79 2.77 2jmkA10 ASN 87 HD21 -0.02 -0.02 0.04 -0.04 7.03 6.99 2jmkA10 ASN 87 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 2jmkA10 MET 88 H -0.03 0.06 -0.21 -0.55 8.47 7.75 2jmkA10 MET 88 HA -0.05 0.07 0.35 -0.75 4.52 4.13 2jmkA10 MET 88 HB2 -0.01 -0.03 0.09 -0.04 2.15 2.16 2jmkA10 MET 88 HB3 -0.05 0.10 -0.06 -0.04 2.03 1.98 2jmkA10 MET 88 HG2 -0.02 -0.00 -0.01 -0.04 2.63 2.56 2jmkA10 MET 88 HG3 -0.01 -0.00 0.08 -0.04 2.56 2.59 2jmkA10 MET 88 HE3 0.06 0.00 0.03 -0.04 2.10 2.15 2jmkA10 LYS 89 H -0.10 0.17 -0.79 -0.55 8.42 7.14 2jmkA10 LYS 89 HA -0.28 -0.00 0.29 -0.75 4.32 3.57 2jmkA10 LYS 89 HB2 -0.12 0.11 0.13 -0.04 1.87 1.95 2jmkA10 LYS 89 HB3 -0.11 0.16 0.06 -0.04 1.79 1.86 2jmkA10 LYS 89 HG2 -0.18 -0.03 -0.08 -0.04 1.46 1.14 2jmkA10 LYS 89 HG3 -0.21 -0.03 -0.02 -0.04 1.46 1.15 2jmkA10 LYS 89 HD2 -0.09 -0.00 -0.05 -0.04 1.69 1.51 2jmkA10 LYS 89 HD3 -0.09 0.02 -0.01 -0.04 1.68 1.56 2jmkA10 LYS 89 HE2 -0.07 0.01 -0.04 -0.04 2.99 2.85 2jmkA10 LYS 89 HE3 -0.11 -0.00 -0.07 -0.04 2.99 2.76 2jmkA10 LYS 90 H -0.10 0.42 -0.25 -0.55 8.42 7.94 2jmkA10 LYS 90 HA -0.10 0.06 0.38 -0.75 4.32 3.91 2jmkA10 LYS 90 HB2 -0.06 0.01 0.13 -0.04 1.87 1.91 2jmkA10 LYS 90 HB3 -0.06 0.10 0.19 -0.04 1.79 1.98 2jmkA10 LYS 90 HG2 -0.04 0.00 -0.02 -0.04 1.46 1.36 2jmkA10 LYS 90 HG3 -0.06 -0.01 -0.28 -0.04 1.46 1.07 2jmkA10 LYS 90 HD2 -0.05 0.01 -0.02 -0.04 1.69 1.59 2jmkA10 LYS 90 HD3 -0.07 -0.02 0.06 -0.04 1.68 1.61 2jmkA10 LYS 90 HE2 -0.04 -0.00 0.00 -0.04 2.99 2.91 2jmkA10 LYS 90 HE3 -0.04 0.02 -0.01 -0.04 2.99 2.92 2jmkA10 VAL 91 H -0.09 0.25 -0.10 -0.55 8.24 7.75 2jmkA10 VAL 91 HA -0.07 0.07 0.40 -0.75 4.13 3.77 2jmkA10 VAL 91 HB -0.07 0.02 0.14 -0.04 2.12 2.17 2jmkA10 VAL 91 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.81 2jmkA10 VAL 91 HG23 -0.03 0.01 0.03 -0.04 0.95 0.91 2jmkA10 ILE 92 H -0.20 0.62 -0.05 -0.55 8.25 8.07 2jmkA10 ILE 92 HA -0.34 -0.01 0.33 -0.75 4.18 3.40 2jmkA10 ILE 92 HB -0.59 0.09 0.02 -0.04 1.89 1.37 2jmkA10 ILE 92 HG12 -0.23 -0.07 -0.03 -0.04 1.49 1.11 2jmkA10 ILE 92 HG13 -0.22 0.12 0.08 -0.04 1.21 1.15 2jmkA10 ILE 92 HG23 -1.25 -0.01 -0.15 -0.04 0.93 -0.51 2jmkA10 ILE 92 HD13 -0.47 -0.04 -0.19 -0.04 0.88 0.14 2jmkA10 LYS 93 H -0.26 0.54 -0.42 -0.55 8.42 7.72 2jmkA10 LYS 93 HA -0.26 -0.02 0.38 -0.75 4.32 3.67 2jmkA10 LYS 93 HB2 -0.20 0.08 0.10 -0.04 1.87 1.81 2jmkA10 LYS 93 HB3 -0.14 0.12 0.16 -0.04 1.79 1.88 2jmkA10 LYS 93 HG2 -0.10 0.00 -0.16 -0.04 1.46 1.15 2jmkA10 LYS 93 HG3 -0.13 -0.06 0.01 -0.04 1.46 1.24 2jmkA10 LYS 93 HD2 -0.09 -0.02 -0.04 -0.04 1.69 1.51 2jmkA10 LYS 93 HD3 -0.12 -0.01 -0.06 -0.04 1.68 1.45 2jmkA10 LYS 93 HE2 -0.07 -0.03 -0.05 -0.04 2.99 2.80 2jmkA10 LYS 93 HE3 -0.08 0.03 -0.03 -0.04 2.99 2.87 2jmkA10 ALA 94 H -0.14 0.56 -0.10 -0.55 8.40 8.17 2jmkA10 ALA 94 HA -0.09 0.03 0.42 -0.75 4.34 3.94 2jmkA10 ALA 94 HB3 -0.08 0.02 0.12 -0.04 1.41 1.43 2jmkA10 THR 95 H -0.15 0.60 -0.07 -0.55 8.28 8.12 2jmkA10 THR 95 HA -0.25 0.05 0.39 -0.75 4.39 3.82 2jmkA10 THR 95 HB -0.14 0.03 0.04 -0.04 4.32 4.21 2jmkA10 THR 95 HG23 0.31 -0.01 -0.18 -0.04 1.22 1.30 2jmkA10 ALA 96 H -0.26 0.59 -0.15 -0.55 8.40 8.03 2jmkA10 ALA 96 HA 0.38 0.03 0.34 -0.75 4.34 4.34 2jmkA10 ALA 96 HB3 -0.32 -0.00 0.02 -0.04 1.41 1.06 2jmkA10 GLU 97 H -0.07 0.38 -0.53 -0.55 8.60 7.83 2jmkA10 GLU 97 HA 0.01 0.01 0.48 -0.75 4.29 4.04 2jmkA10 GLU 97 HB2 -0.05 0.01 0.09 -0.04 2.09 2.09 2jmkA10 GLU 97 HB3 -0.06 0.12 0.21 -0.04 1.99 2.22 2jmkA10 GLU 97 HG2 -0.02 0.00 -0.19 -0.04 2.34 2.09 2jmkA10 GLU 97 HG3 -0.00 -0.06 0.01 -0.04 2.34 2.25 2jmkA10 LYS 98 H -0.10 0.58 -0.08 -0.55 8.42 8.27 2jmkA10 LYS 98 HA -0.05 0.01 0.37 -0.75 4.32 3.90 2jmkA10 LYS 98 HB2 -0.54 0.18 0.21 -0.04 1.87 1.68 2jmkA10 LYS 98 HB3 -0.48 -0.01 -0.03 -0.04 1.79 1.22 2jmkA10 LYS 98 HG2 -0.17 -0.03 0.01 -0.04 1.46 1.23 2jmkA10 LYS 98 HG3 -0.04 -0.04 0.06 -0.04 1.46 1.40 2jmkA10 LYS 98 HD2 -0.09 -0.04 0.05 -0.04 1.69 1.57 2jmkA10 LYS 98 HD3 -0.16 0.03 -0.08 -0.04 1.68 1.44 2jmkA10 LYS 98 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.91 2jmkA10 LYS 98 HE3 -0.04 -0.04 -0.01 -0.04 2.99 2.85 2jmkA10 PHE 99 H 0.21 0.31 -0.63 -0.55 8.34 7.68 2jmkA10 PHE 99 HA 0.10 0.07 0.31 -0.75 4.62 4.35 2jmkA10 PHE 99 HB2 0.06 0.34 0.03 -0.04 3.15 3.54 2jmkA10 PHE 99 HB3 0.04 -0.05 -0.10 -0.04 3.06 2.91 2jmkA10 PHE 99 HD2 0.10 0.11 -0.03 -0.04 7.28 7.42 2jmkA10 PHE 99 HE2 0.19 -0.01 -0.13 -0.04 7.38 7.39 2jmkA10 PHE 99 HZ 0.03 -0.05 -0.33 -0.04 7.32 6.94 2jmkA10 LYS 100 H 0.09 0.66 -0.51 -0.55 8.42 8.11 2jmkA10 LYS 100 HA 0.01 -0.17 0.44 -0.75 4.32 3.86 2jmkA10 LYS 100 HB2 0.06 0.16 0.17 -0.04 1.87 2.22 2jmkA10 LYS 100 HB3 0.06 0.05 -0.00 -0.04 1.79 1.86 2jmkA10 LYS 100 HG2 0.10 -0.20 -0.02 -0.04 1.46 1.30 2jmkA10 LYS 100 HG3 0.07 0.02 0.03 -0.04 1.46 1.54 2jmkA10 LYS 100 HD2 0.20 -0.00 0.08 -0.04 1.69 1.92 2jmkA10 LYS 100 HD3 0.14 0.08 0.04 -0.04 1.68 1.91 2jmkA10 LYS 100 HE2 0.06 -0.01 0.01 -0.04 2.99 3.01 2jmkA10 LYS 100 HE3 0.08 0.02 -0.04 -0.04 2.99 3.01 2jmkA10 ASN 101 H -0.02 0.65 -0.46 -0.55 8.53 8.16 2jmkA10 ASN 101 HA 0.07 0.10 0.61 -0.75 4.76 4.78 2jmkA10 ASN 101 HB2 0.01 0.22 0.13 -0.04 2.88 3.20 2jmkA10 ASN 101 HB3 0.03 -0.04 0.11 -0.04 2.79 2.85 2jmkA10 ASN 101 HD21 0.04 0.00 0.04 -0.04 7.03 7.07 2jmkA10 ASN 101 HD22 0.03 -0.06 0.01 -0.04 7.74 7.69 2jmkA10 LYS 102 H -0.24 0.26 -0.24 -0.55 8.42 7.64 2jmkA10 LYS 102 HA -0.30 0.20 0.90 -0.75 4.32 4.37 2jmkA10 LYS 102 HB2 -0.12 0.02 0.03 -0.04 1.87 1.76 2jmkA10 LYS 102 HB3 -0.13 0.01 0.06 -0.04 1.79 1.70 2jmkA10 LYS 102 HG2 -0.10 -0.09 -0.40 -0.04 1.46 0.83 2jmkA10 LYS 102 HG3 -0.15 -0.01 -0.08 -0.04 1.46 1.19 2jmkA10 LYS 102 HD2 -0.08 0.04 0.03 -0.04 1.69 1.65 2jmkA10 LYS 102 HD3 -0.09 -0.04 -0.04 -0.04 1.68 1.47 2jmkA10 LYS 102 HE2 -0.16 -0.03 0.00 -0.04 2.99 2.76 2jmkA10 LYS 102 HE3 -0.10 0.02 0.02 -0.04 2.99 2.89 2jmkA10 GLY 103 H -0.39 0.19 0.19 -0.55 8.43 7.87 2jmkA10 GLY 103 HA2 -0.19 0.24 0.95 -0.51 4.01 4.50 2jmkA10 GLY 103 HA3 -0.08 0.00 0.24 -0.51 4.01 3.67 2jmkA10 PHE 104 H -0.40 -0.07 0.12 -0.55 8.34 7.44 2jmkA10 PHE 104 HA 0.05 0.10 0.49 -0.75 4.62 4.50 2jmkA10 PHE 104 HB2 0.03 0.14 0.15 -0.04 3.15 3.42 2jmkA10 PHE 104 HB3 0.03 -0.09 0.19 -0.04 3.06 3.15 2jmkA10 PHE 104 HD2 0.03 0.12 -0.13 -0.04 7.28 7.27 2jmkA10 PHE 104 HE2 0.02 0.00 -0.11 -0.04 7.38 7.25 2jmkA10 PHE 104 HZ 0.02 -0.01 -0.10 -0.04 7.32 7.18 2jmkA10 LYS 105 H 0.06 -0.02 -0.58 -0.55 8.42 7.31 2jmkA10 LYS 105 HA 0.08 0.12 0.77 -0.75 4.32 4.53 2jmkA10 LYS 105 HB2 0.10 0.21 -0.11 -0.04 1.87 2.03 2jmkA10 LYS 105 HB3 0.06 0.03 0.38 -0.04 1.79 2.22 2jmkA10 LYS 105 HG2 0.06 -0.01 0.10 -0.04 1.46 1.57 2jmkA10 LYS 105 HG3 0.06 0.03 0.05 -0.04 1.46 1.56 2jmkA10 LYS 105 HD2 0.04 -0.10 0.07 -0.04 1.69 1.67 2jmkA10 LYS 105 HD3 0.04 0.00 -0.25 -0.04 1.68 1.43 2jmkA10 LYS 105 HE2 0.03 -0.07 -0.07 -0.04 2.99 2.84 2jmkA10 LYS 105 HE3 0.04 0.01 -0.06 -0.04 2.99 2.93 2jmkA10 VAL 106 H 0.06 0.19 0.04 -0.55 8.24 7.98 2jmkA10 VAL 106 HA 0.03 0.36 1.08 -0.75 4.13 4.84 2jmkA10 VAL 106 HB 0.07 -0.06 -0.06 -0.04 2.12 2.02 2jmkA10 VAL 106 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 2jmkA10 VAL 106 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 2jmkA10 GLU 107 H 0.01 0.55 0.30 -0.55 8.60 8.91 2jmkA10 GLU 107 HA -0.00 0.12 0.90 -0.75 4.29 4.54 2jmkA10 GLU 107 HB2 0.02 0.06 -0.13 -0.04 2.09 2.00 2jmkA10 GLU 107 HB3 0.02 -0.01 0.15 -0.04 1.99 2.10 2jmkA10 GLU 107 HG2 0.00 -0.03 -0.30 -0.04 2.34 1.97 2jmkA10 GLU 107 HG3 0.01 0.02 0.02 -0.04 2.34 2.35 2jmkA10 THR 108 H -0.03 0.20 0.15 -0.55 8.28 8.06 2jmkA10 THR 108 HA -0.06 0.24 1.08 -0.75 4.39 4.89 2jmkA10 THR 108 HB -0.13 -0.01 0.01 -0.04 4.32 4.15 2jmkA10 THR 108 HG23 -0.10 0.01 -0.16 -0.04 1.22 0.93 2jmkA10 ASP 109 H -0.07 0.68 0.38 -0.55 8.40 8.84 2jmkA10 ASP 109 HA -0.03 0.13 0.92 -0.75 4.63 4.89 2jmkA10 ASP 109 HB2 -0.01 0.06 -0.10 -0.04 2.71 2.62 2jmkA10 ASP 109 HB3 -0.05 0.05 0.11 -0.04 2.70 2.76 2jmkA10 MET 110 H -0.03 0.18 0.06 -0.55 8.47 8.14 2jmkA10 MET 110 HA -0.04 0.07 0.25 -0.75 4.52 4.04 2jmkA10 MET 110 HB2 -0.02 0.01 0.11 -0.04 2.15 2.22 2jmkA10 MET 110 HB3 -0.02 0.01 0.10 -0.04 2.03 2.09 2jmkA10 MET 110 HG2 -0.05 -0.00 0.01 -0.04 2.63 2.55 2jmkA10 MET 110 HG3 -0.04 0.01 0.05 -0.04 2.56 2.54 2jmkA10 MET 110 HE3 -0.01 0.00 0.03 -0.04 2.10 2.08