============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 20 rings ring int. center anis. iso. TYR 2 0.840 -16.937 -17.189 7.337 -99.200 -91.000 PHE 20 1.000 6.400 10.635 -3.184 -99.200 -91.000 PHE 23 1.000 3.814 8.727 0.432 -99.200 -91.000 PHE 32 1.000 5.266 -4.575 0.814 -99.200 -91.000 PHE 42 1.000 11.888 8.549 0.997 -99.200 -91.000 PHE 54 1.000 4.182 -7.100 5.778 -99.200 -91.000 PHE 55 1.000 -5.917 -7.325 9.637 -99.200 -91.000 TYR 67 0.840 -2.521 -12.747 -6.260 -99.200 -91.000 HIS 69 0.900 -10.061 -11.618 1.031 -99.200 -91.000 TYR 70 0.840 -4.949 -7.518 -7.728 -99.200 -91.000 PHE 74 1.000 -11.349 -5.589 -2.886 -99.200 -91.000 HIS 82 0.900 -9.389 2.951 11.427 -99.200 -91.000 TRP 87 1.040 -3.811 -5.705 -3.776 -99.200 -91.000 TRP6 87 1.020 -5.672 -6.601 -2.572 -99.200 -91.000 HIS 88 0.900 1.162 -9.433 3.466 -99.200 -91.000 PHE 98 1.000 5.022 -1.628 -10.877 -99.200 -91.000 TRP 103 1.040 -4.350 1.846 -9.709 -99.200 -91.000 TRP6 103 1.020 -6.040 3.335 -10.545 -99.200 -91.000 TRP 109 1.040 1.085 10.087 -5.034 -99.200 -91.000 TRP6 109 1.020 0.625 10.359 -7.365 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k87A15 MET 1 HA 0.06 -0.05 0.20 -0.75 4.52 3.97 2k87A15 MET 1 HB2 0.05 -0.02 -0.01 -0.04 2.15 2.13 2k87A15 MET 1 HB3 0.04 0.01 0.03 -0.04 2.03 2.07 2k87A15 MET 1 HG2 0.03 -0.00 0.05 -0.04 2.63 2.67 2k87A15 MET 1 HG3 0.03 -0.01 0.05 -0.04 2.56 2.58 2k87A15 MET 1 HE3 0.01 0.00 -0.01 -0.04 2.10 2.07 2k87A15 TYR 2 H 0.12 0.31 0.20 -0.55 8.29 8.37 2k87A15 TYR 2 HA 0.01 0.14 0.46 -0.75 4.56 4.41 2k87A15 TYR 2 HB2 0.01 0.15 -0.12 -0.04 3.06 3.06 2k87A15 TYR 2 HB3 0.01 -0.00 0.01 -0.04 2.98 2.96 2k87A15 TYR 2 HD2 0.02 0.13 0.10 -0.04 7.15 7.37 2k87A15 TYR 2 HE2 0.03 0.06 0.07 -0.04 6.85 6.97 2k87A15 THR 3 H -0.96 0.07 0.19 -0.55 8.28 7.03 2k87A15 THR 3 HA -0.12 0.20 0.71 -0.75 4.39 4.43 2k87A15 THR 3 HB -0.22 -0.02 -0.05 -0.04 4.32 3.99 2k87A15 THR 3 HG23 -0.08 0.02 0.04 -0.04 1.22 1.16 2k87A15 GLU 4 H -0.98 -0.02 0.10 -0.55 8.60 7.16 2k87A15 GLU 4 HA -0.30 0.02 0.35 -0.75 4.29 3.62 2k87A15 GLU 4 HB2 0.08 -0.04 0.01 -0.04 2.09 2.10 2k87A15 GLU 4 HB3 -0.01 0.12 0.12 -0.04 1.99 2.17 2k87A15 GLU 4 HG2 0.14 0.05 -0.05 -0.04 2.34 2.44 2k87A15 GLU 4 HG3 0.21 -0.03 0.03 -0.04 2.34 2.51 2k87A15 GLN 5 H -0.33 -0.02 -0.02 -0.55 8.47 7.56 2k87A15 GLN 5 HA -0.06 0.18 0.74 -0.75 4.36 4.47 2k87A15 GLN 5 HB2 -0.07 -0.11 0.10 -0.04 2.15 2.02 2k87A15 GLN 5 HB3 -0.01 0.13 -0.02 -0.04 2.02 2.07 2k87A15 GLN 5 HG2 -0.04 -0.01 0.02 -0.04 2.40 2.33 2k87A15 GLN 5 HG3 -0.04 0.06 0.07 -0.04 2.39 2.44 2k87A15 GLN 5 HE21 -0.12 -0.02 -0.06 -0.04 6.97 6.72 2k87A15 GLN 5 HE22 -0.09 0.01 -0.02 -0.04 7.69 7.55 2k87A15 PRO 6 HA 0.19 0.09 0.36 -0.51 4.44 4.57 2k87A15 PRO 6 HB2 -0.05 -0.04 0.07 -0.04 2.28 2.23 2k87A15 PRO 6 HB3 -0.18 0.06 0.13 -0.04 2.02 1.99 2k87A15 PRO 6 HG2 0.03 -0.01 -0.00 -0.04 2.03 2.00 2k87A15 PRO 6 HG3 0.04 0.12 0.10 -0.04 2.03 2.24 2k87A15 PRO 6 HD2 -0.01 0.06 0.20 -0.04 3.68 3.90 2k87A15 PRO 6 HD3 -0.02 0.21 0.25 -0.04 3.65 4.04 2k87A15 ILE 7 H 0.21 0.17 0.11 -0.55 8.25 8.19 2k87A15 ILE 7 HA 0.04 0.15 0.49 -0.75 4.18 4.11 2k87A15 ILE 7 HB -0.02 -0.02 0.21 -0.04 1.89 2.03 2k87A15 ILE 7 HG12 0.09 0.07 -0.00 -0.04 1.49 1.60 2k87A15 ILE 7 HG13 0.22 -0.01 0.03 -0.04 1.21 1.41 2k87A15 ILE 7 HG23 -0.26 0.00 0.04 -0.04 0.93 0.67 2k87A15 ILE 7 HD13 -0.02 -0.01 0.03 -0.04 0.88 0.84 2k87A15 ASP 8 H 0.02 0.53 0.27 -0.55 8.40 8.67 2k87A15 ASP 8 HA 0.01 0.10 0.22 -0.75 4.63 4.20 2k87A15 ASP 8 HB2 -0.01 -0.07 -0.05 -0.04 2.71 2.54 2k87A15 ASP 8 HB3 -0.02 -0.11 0.16 -0.04 2.70 2.69 2k87A15 LEU 9 H -0.01 -0.13 -0.91 -0.55 8.37 6.77 2k87A15 LEU 9 HA -0.14 0.28 0.27 -0.75 4.35 4.02 2k87A15 LEU 9 HB2 -0.10 -0.11 -0.07 -0.04 1.64 1.32 2k87A15 LEU 9 HB3 -0.09 -0.05 0.01 -0.04 1.64 1.47 2k87A15 LEU 9 HG -0.69 0.09 -0.18 -0.04 1.64 0.82 2k87A15 LEU 9 HD13 -0.34 0.02 -0.20 -0.04 0.93 0.36 2k87A15 LEU 9 HD23 -0.51 -0.03 -0.10 -0.04 0.89 0.21 2k87A15 VAL 10 H -0.07 0.71 0.36 -0.55 8.24 8.69 2k87A15 VAL 10 HA 0.20 0.11 0.83 -0.75 4.13 4.51 2k87A15 VAL 10 HB 0.04 0.07 -0.01 -0.04 2.12 2.18 2k87A15 VAL 10 HG13 0.03 -0.02 -0.31 -0.04 0.97 0.63 2k87A15 VAL 10 HG23 -0.01 0.04 -0.07 -0.04 0.95 0.88 2k87A15 PRO 11 HA 0.25 0.12 0.75 -0.51 4.44 5.04 2k87A15 PRO 11 HB2 0.03 0.01 -0.03 -0.04 2.28 2.24 2k87A15 PRO 11 HB3 0.15 0.12 0.05 -0.04 2.02 2.29 2k87A15 PRO 11 HG2 -0.02 0.00 0.05 -0.04 2.03 2.02 2k87A15 PRO 11 HG3 -0.12 -0.08 -0.03 -0.04 2.03 1.76 2k87A15 PRO 11 HD2 0.07 0.09 0.20 -0.04 3.68 3.99 2k87A15 PRO 11 HD3 0.21 0.11 0.20 -0.04 3.65 4.12 2k87A15 THR 12 H 0.01 0.60 -0.03 -0.55 8.28 8.32 2k87A15 THR 12 HA -0.00 0.05 0.07 -0.75 4.39 3.76 2k87A15 THR 12 HB -0.01 0.11 -0.18 -0.04 4.32 4.20 2k87A15 THR 12 HG23 -0.03 0.00 -0.27 -0.04 1.22 0.89 2k87A15 GLN 13 H 0.01 0.24 0.10 -0.55 8.47 8.27 2k87A15 GLN 13 HA 0.02 0.31 0.72 -0.75 4.36 4.65 2k87A15 GLN 13 HB2 0.03 -0.04 -0.05 -0.04 2.15 2.05 2k87A15 GLN 13 HB3 0.08 0.06 0.05 -0.04 2.02 2.17 2k87A15 GLN 13 HG2 -0.04 -0.04 -0.09 -0.04 2.40 2.19 2k87A15 GLN 13 HG3 -0.10 0.17 -0.35 -0.04 2.39 2.07 2k87A15 GLN 13 HE21 0.01 0.02 -0.08 -0.04 6.97 6.87 2k87A15 GLN 13 HE22 -0.01 -0.02 -0.10 -0.04 7.69 7.53 2k87A15 PRO 14 HA 0.05 0.07 0.29 -0.51 4.44 4.34 2k87A15 PRO 14 HB2 0.02 0.13 -0.03 -0.04 2.28 2.36 2k87A15 PRO 14 HB3 -0.01 0.04 -0.13 -0.04 2.02 1.88 2k87A15 PRO 14 HG2 0.17 -0.03 0.03 -0.04 2.03 2.16 2k87A15 PRO 14 HG3 0.22 0.01 0.07 -0.04 2.03 2.29 2k87A15 PRO 14 HD2 0.31 0.01 0.22 -0.04 3.68 4.18 2k87A15 PRO 14 HD3 0.36 0.29 0.21 -0.04 3.65 4.47 2k87A15 LEU 15 H 0.06 0.20 0.20 -0.55 8.37 8.29 2k87A15 LEU 15 HA 0.06 0.07 0.54 -0.75 4.35 4.27 2k87A15 LEU 15 HB2 0.11 0.01 0.08 -0.04 1.64 1.80 2k87A15 LEU 15 HB3 0.08 0.08 -0.02 -0.04 1.64 1.75 2k87A15 LEU 15 HG 0.05 0.00 0.07 -0.04 1.64 1.73 2k87A15 LEU 15 HD13 0.07 0.01 0.06 -0.04 0.93 1.04 2k87A15 LEU 15 HD23 0.05 -0.02 0.05 -0.04 0.89 0.93 2k87A15 PRO 16 HA 0.08 0.09 0.51 -0.51 4.44 4.61 2k87A15 PRO 16 HB2 0.05 0.01 -0.03 -0.04 2.28 2.27 2k87A15 PRO 16 HB3 0.05 0.04 0.10 -0.04 2.02 2.17 2k87A15 PRO 16 HG2 0.05 0.01 0.07 -0.04 2.03 2.12 2k87A15 PRO 16 HG3 0.04 0.03 0.08 -0.04 2.03 2.15 2k87A15 PRO 16 HD2 0.06 0.08 0.23 -0.04 3.68 4.01 2k87A15 PRO 16 HD3 0.06 0.20 0.25 -0.04 3.65 4.11 2k87A15 ASN 17 H 0.09 0.13 0.14 -0.55 8.53 8.35 2k87A15 ASN 17 HA 0.09 0.05 0.26 -0.75 4.76 4.41 2k87A15 ASN 17 HB2 0.04 -0.04 0.09 -0.04 2.88 2.94 2k87A15 ASN 17 HB3 0.05 -0.06 -0.04 -0.04 2.79 2.71 2k87A15 ASN 17 HD21 0.06 0.36 -0.25 -0.04 7.03 7.16 2k87A15 ASN 17 HD22 0.04 -0.06 -0.10 -0.04 7.74 7.59 2k87A15 ALA 18 H 0.16 0.17 -1.09 -0.55 8.40 7.08 2k87A15 ALA 18 HA 0.18 -0.01 0.04 -0.75 4.34 3.80 2k87A15 ALA 18 HB3 0.29 0.02 -0.21 -0.04 1.41 1.47 2k87A15 SER 19 H 0.16 0.59 0.21 -0.55 8.46 8.88 2k87A15 SER 19 HA -0.66 0.03 0.65 -0.75 4.49 3.76 2k87A15 SER 19 HB2 -0.27 0.03 0.09 -0.04 3.95 3.76 2k87A15 SER 19 HB3 -0.14 0.01 -0.07 -0.04 3.93 3.69 2k87A15 PHE 20 H -1.37 0.12 0.16 -0.55 8.34 6.70 2k87A15 PHE 20 HA -0.84 -0.06 0.42 -0.75 4.62 3.39 2k87A15 PHE 20 HB2 -1.02 -0.02 0.16 -0.04 3.15 2.23 2k87A15 PHE 20 HB3 -0.57 0.02 0.19 -0.04 3.06 2.65 2k87A15 PHE 20 HD2 -0.27 -0.06 0.04 -0.04 7.28 6.95 2k87A15 PHE 20 HE2 -1.14 -0.02 -0.21 -0.04 7.38 5.97 2k87A15 PHE 20 HZ -0.09 -0.04 -0.01 -0.04 7.32 7.13 2k87A15 ASP 21 H -0.07 0.04 0.24 -0.55 8.40 8.07 2k87A15 ASP 21 HA -0.23 0.19 0.53 -0.75 4.63 4.37 2k87A15 ASP 21 HB2 0.21 0.11 0.19 -0.04 2.71 3.19 2k87A15 ASP 21 HB3 0.17 -0.10 0.12 -0.04 2.70 2.85 2k87A15 ASN 22 H -0.16 0.11 0.07 -0.55 8.53 8.01 2k87A15 ASN 22 HA -0.38 0.31 0.71 -0.75 4.76 4.64 2k87A15 ASN 22 HB2 -0.09 -0.04 0.21 -0.04 2.88 2.93 2k87A15 ASN 22 HB3 -0.03 -0.12 0.40 -0.04 2.79 3.00 2k87A15 ASN 22 HD21 -0.05 0.20 0.14 -0.04 7.03 7.28 2k87A15 ASN 22 HD22 -0.13 0.02 0.02 -0.04 7.74 7.62 2k87A15 PHE 23 H -0.33 0.18 -0.43 -0.55 8.34 7.20 2k87A15 PHE 23 HA 0.04 0.07 0.89 -0.75 4.62 4.86 2k87A15 PHE 23 HB2 0.07 0.03 -0.05 -0.04 3.15 3.16 2k87A15 PHE 23 HB3 0.08 -0.00 0.03 -0.04 3.06 3.13 2k87A15 PHE 23 HD2 0.17 0.02 -0.42 -0.04 7.28 7.01 2k87A15 PHE 23 HE2 0.38 -0.01 -0.31 -0.04 7.38 7.40 2k87A15 PHE 23 HZ 0.24 0.00 -0.05 -0.04 7.32 7.47 2k87A15 LYS 24 H 0.09 0.66 0.30 -0.55 8.42 8.92 2k87A15 LYS 24 HA -0.68 0.12 0.69 -0.75 4.32 3.70 2k87A15 LYS 24 HB2 -0.93 -0.03 0.08 -0.04 1.87 0.96 2k87A15 LYS 24 HB3 -0.19 0.10 0.18 -0.04 1.79 1.83 2k87A15 LYS 24 HG2 -0.25 -0.04 -0.38 -0.04 1.46 0.76 2k87A15 LYS 24 HG3 -0.80 -0.02 0.07 -0.04 1.46 0.67 2k87A15 LYS 24 HD2 -0.22 -0.05 -0.03 -0.04 1.69 1.35 2k87A15 LYS 24 HD3 -0.11 -0.04 -0.07 -0.04 1.68 1.41 2k87A15 LYS 24 HE2 -0.17 0.17 0.02 -0.04 2.99 2.97 2k87A15 LYS 24 HE3 -0.39 -0.00 -0.01 -0.04 2.99 2.55 2k87A15 LEU 25 H -0.15 0.23 0.08 -0.55 8.37 7.98 2k87A15 LEU 25 HA 0.02 0.08 0.80 -0.75 4.35 4.49 2k87A15 LEU 25 HB2 0.02 0.02 -0.09 -0.04 1.64 1.55 2k87A15 LEU 25 HB3 0.08 0.04 -0.09 -0.04 1.64 1.63 2k87A15 LEU 25 HG 0.16 -0.01 -0.05 -0.04 1.64 1.70 2k87A15 LEU 25 HD13 0.00 -0.02 -0.18 -0.04 0.93 0.69 2k87A15 LEU 25 HD23 0.14 0.02 -0.20 -0.04 0.89 0.81 2k87A15 THR 26 H -0.02 0.47 0.11 -0.55 8.28 8.30 2k87A15 THR 26 HA -0.01 0.14 0.61 -0.75 4.39 4.38 2k87A15 THR 26 HB -0.01 -0.04 0.09 -0.04 4.32 4.32 2k87A15 THR 26 HG23 -0.04 0.00 -0.21 -0.04 1.22 0.93 2k87A15 CYS 27 H 0.02 0.49 0.16 -0.55 8.50 8.62 2k87A15 CYS 27 HA -0.05 0.05 0.39 -0.75 4.58 4.22 2k87A15 CYS 27 HB2 0.26 0.02 -0.23 -0.04 2.97 2.99 2k87A15 CYS 27 HB3 0.19 -0.05 -0.00 -0.04 2.97 3.06 2k87A15 SER 28 H -0.27 0.20 0.08 -0.55 8.46 7.92 2k87A15 SER 28 HA -0.07 0.11 0.39 -0.75 4.49 4.17 2k87A15 SER 28 HB2 -0.11 0.05 0.00 -0.04 3.95 3.85 2k87A15 SER 28 HB3 -0.23 0.07 0.11 -0.04 3.93 3.84 2k87A15 ASN 29 H 0.09 0.05 -0.08 -0.55 8.53 8.05 2k87A15 ASN 29 HA 0.10 0.11 0.45 -0.75 4.76 4.66 2k87A15 ASN 29 HB2 0.21 0.06 0.16 -0.04 2.88 3.27 2k87A15 ASN 29 HB3 0.29 -0.04 0.20 -0.04 2.79 3.19 2k87A15 ASN 29 HD21 0.09 0.62 0.09 -0.04 7.03 7.79 2k87A15 ASN 29 HD22 0.09 0.01 0.01 -0.04 7.74 7.80 2k87A15 THR 30 H 0.08 0.25 0.29 -0.55 8.28 8.35 2k87A15 THR 30 HA 0.08 0.14 0.36 -0.75 4.39 4.21 2k87A15 THR 30 HB 0.06 0.05 0.07 -0.04 4.32 4.46 2k87A15 THR 30 HG23 0.04 0.05 0.13 -0.04 1.22 1.40 2k87A15 LYS 31 H 0.10 0.11 -0.11 -0.55 8.42 7.96 2k87A15 LYS 31 HA 0.08 0.10 0.39 -0.75 4.32 4.14 2k87A15 LYS 31 HB2 0.08 0.05 0.10 -0.04 1.87 2.06 2k87A15 LYS 31 HB3 0.13 -0.02 0.09 -0.04 1.79 1.95 2k87A15 LYS 31 HG2 0.09 0.03 -0.01 -0.04 1.46 1.54 2k87A15 LYS 31 HG3 0.13 -0.03 -0.26 -0.04 1.46 1.26 2k87A15 LYS 31 HD2 0.06 0.03 -0.01 -0.04 1.69 1.72 2k87A15 LYS 31 HD3 0.06 -0.02 0.05 -0.04 1.68 1.73 2k87A15 LYS 31 HE2 0.05 -0.02 0.02 -0.04 2.99 3.00 2k87A15 LYS 31 HE3 0.05 0.01 0.01 -0.04 2.99 3.02 2k87A15 PHE 32 H 0.28 0.12 -0.26 -0.55 8.34 7.94 2k87A15 PHE 32 HA 0.09 -0.01 0.28 -0.75 4.62 4.23 2k87A15 PHE 32 HB2 0.13 0.21 0.11 -0.04 3.15 3.57 2k87A15 PHE 32 HB3 0.17 0.06 0.05 -0.04 3.06 3.30 2k87A15 PHE 32 HD2 0.15 -0.10 -0.33 -0.04 7.28 6.97 2k87A15 PHE 32 HE2 0.15 0.07 -0.22 -0.04 7.38 7.34 2k87A15 PHE 32 HZ 0.11 0.05 -0.26 -0.04 7.32 7.17 2k87A15 ALA 33 H 0.25 0.61 -0.18 -0.55 8.40 8.54 2k87A15 ALA 33 HA -0.00 0.03 0.26 -0.75 4.34 3.87 2k87A15 ALA 33 HB3 0.09 0.03 -0.11 -0.04 1.41 1.38 2k87A15 ASP 34 H 0.08 0.35 -0.39 -0.55 8.40 7.89 2k87A15 ASP 34 HA 0.07 0.08 0.50 -0.75 4.63 4.53 2k87A15 ASP 34 HB2 0.06 0.07 0.18 -0.04 2.71 2.98 2k87A15 ASP 34 HB3 0.06 -0.03 -0.02 -0.04 2.70 2.67 2k87A15 ASP 35 H 0.04 0.72 0.04 -0.55 8.40 8.65 2k87A15 ASP 35 HA 0.01 0.03 0.37 -0.75 4.63 4.29 2k87A15 ASP 35 HB2 0.00 0.10 0.16 -0.04 2.71 2.93 2k87A15 ASP 35 HB3 -0.02 -0.03 -0.12 -0.04 2.70 2.49 2k87A15 LEU 36 H -0.11 0.56 -0.23 -0.55 8.37 8.04 2k87A15 LEU 36 HA -0.05 0.04 0.34 -0.75 4.35 3.92 2k87A15 LEU 36 HB2 -0.41 0.13 0.06 -0.04 1.64 1.38 2k87A15 LEU 36 HB3 -0.12 0.06 0.02 -0.04 1.64 1.55 2k87A15 LEU 36 HG -0.05 0.02 -0.09 -0.04 1.64 1.49 2k87A15 LEU 36 HD13 -0.12 -0.01 -0.03 -0.04 0.93 0.72 2k87A15 LEU 36 HD23 -0.29 -0.01 -0.15 -0.04 0.89 0.40 2k87A15 ASN 37 H 0.02 0.46 -0.27 -0.55 8.53 8.20 2k87A15 ASN 37 HA 0.10 -0.01 0.51 -0.75 4.76 4.60 2k87A15 ASN 37 HB2 0.12 0.15 0.20 -0.04 2.88 3.31 2k87A15 ASN 37 HB3 0.35 -0.02 0.05 -0.04 2.79 3.13 2k87A15 ASN 37 HD21 0.01 0.09 -0.02 -0.04 7.03 7.07 2k87A15 ASN 37 HD22 -0.14 0.46 0.16 -0.04 7.74 8.18 2k87A15 GLN 38 H 0.04 0.30 -0.44 -0.55 8.47 7.83 2k87A15 GLN 38 HA 0.05 0.06 0.52 -0.75 4.36 4.23 2k87A15 GLN 38 HB2 0.02 0.03 0.23 -0.04 2.15 2.40 2k87A15 GLN 38 HB3 0.01 -0.06 0.02 -0.04 2.02 1.95 2k87A15 GLN 38 HG2 0.05 0.04 -0.05 -0.04 2.40 2.40 2k87A15 GLN 38 HG3 0.03 -0.11 -0.12 -0.04 2.39 2.15 2k87A15 GLN 38 HE21 0.01 -0.05 -0.03 -0.04 6.97 6.85 2k87A15 GLN 38 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 2k87A15 MET 39 H 0.04 0.34 -0.14 -0.55 8.47 8.16 2k87A15 MET 39 HA 0.08 0.05 0.58 -0.75 4.52 4.47 2k87A15 MET 39 HB2 0.06 0.18 0.14 -0.04 2.15 2.49 2k87A15 MET 39 HB3 0.12 -0.03 0.01 -0.04 2.03 2.09 2k87A15 MET 39 HG2 0.40 -0.06 0.00 -0.04 2.63 2.93 2k87A15 MET 39 HG3 0.11 0.11 0.05 -0.04 2.56 2.79 2k87A15 MET 39 HE3 0.04 0.03 -0.11 -0.04 2.10 2.02 2k87A15 THR 40 H -0.04 0.24 -0.17 -0.55 8.28 7.75 2k87A15 THR 40 HA -0.28 0.08 0.44 -0.75 4.39 3.88 2k87A15 THR 40 HB -1.94 0.03 0.04 -0.04 4.32 2.41 2k87A15 THR 40 HG23 -0.12 0.03 0.02 -0.04 1.22 1.10 2k87A15 GLY 41 H -0.02 0.22 -0.38 -0.55 8.43 7.69 2k87A15 GLY 41 HA2 0.01 0.01 0.26 -0.51 4.01 3.78 2k87A15 GLY 41 HA3 0.02 0.08 0.64 -0.51 4.01 4.24 2k87A15 PHE 42 H 0.12 0.14 -0.06 -0.55 8.34 7.98 2k87A15 PHE 42 HA 0.38 0.05 0.22 -0.75 4.62 4.52 2k87A15 PHE 42 HB2 0.16 0.04 0.13 -0.04 3.15 3.43 2k87A15 PHE 42 HB3 0.05 0.04 0.19 -0.04 3.06 3.31 2k87A15 PHE 42 HD2 0.08 0.08 -0.13 -0.04 7.28 7.26 2k87A15 PHE 42 HE2 0.03 -0.00 -0.22 -0.04 7.38 7.15 2k87A15 PHE 42 HZ 0.04 -0.07 -0.10 -0.04 7.32 7.14 2k87A15 THR 43 H -0.36 0.23 0.07 -0.55 8.28 7.68 2k87A15 THR 43 HA -0.65 0.02 0.86 -0.75 4.39 3.86 2k87A15 THR 43 HB -0.19 -0.01 0.10 -0.04 4.32 4.17 2k87A15 THR 43 HG23 -0.16 0.02 -0.02 -0.04 1.22 1.03 2k87A15 LYS 44 H -0.47 0.09 0.05 -0.55 8.42 7.53 2k87A15 LYS 44 HA 0.07 0.02 0.22 -0.75 4.32 3.88 2k87A15 LYS 44 HB2 -0.03 0.01 0.08 -0.04 1.87 1.88 2k87A15 LYS 44 HB3 0.03 0.04 -0.02 -0.04 1.79 1.79 2k87A15 LYS 44 HG2 0.35 -0.08 0.08 -0.04 1.46 1.76 2k87A15 LYS 44 HG3 0.31 0.03 0.02 -0.04 1.46 1.78 2k87A15 LYS 44 HD2 0.09 0.02 0.01 -0.04 1.69 1.77 2k87A15 LYS 44 HD3 0.09 -0.00 0.06 -0.04 1.68 1.79 2k87A15 LYS 44 HE2 0.16 0.01 -0.00 -0.04 2.99 3.12 2k87A15 LYS 44 HE3 0.08 0.01 0.00 -0.04 2.99 3.04 2k87A15 PRO 45 HA 0.06 -0.04 0.36 -0.51 4.44 4.30 2k87A15 PRO 45 HB2 0.03 0.11 -0.07 -0.04 2.28 2.31 2k87A15 PRO 45 HB3 0.02 -0.02 0.08 -0.04 2.02 2.06 2k87A15 PRO 45 HG2 -0.01 0.04 0.09 -0.04 2.03 2.10 2k87A15 PRO 45 HG3 -0.01 0.00 0.08 -0.04 2.03 2.06 2k87A15 PRO 45 HD2 -0.04 0.14 0.20 -0.04 3.68 3.94 2k87A15 PRO 45 HD3 -0.02 0.04 0.24 -0.04 3.65 3.87 2k87A15 ALA 46 H 0.17 0.07 0.14 -0.55 8.40 8.23 2k87A15 ALA 46 HA 0.20 0.23 0.80 -0.75 4.34 4.81 2k87A15 ALA 46 HB3 0.21 -0.01 0.07 -0.04 1.41 1.63 2k87A15 SER 47 H 0.05 0.56 0.36 -0.55 8.46 8.88 2k87A15 SER 47 HA 0.03 0.06 0.54 -0.75 4.49 4.36 2k87A15 SER 47 HB2 0.02 -0.04 0.10 -0.04 3.95 3.99 2k87A15 SER 47 HB3 0.02 -0.03 0.04 -0.04 3.93 3.92 2k87A15 ARG 48 H 0.08 0.28 0.00 -0.55 8.46 8.27 2k87A15 ARG 48 HA 0.04 0.17 0.65 -0.75 4.34 4.44 2k87A15 ARG 48 HB2 0.05 -0.05 0.00 -0.04 1.90 1.86 2k87A15 ARG 48 HB3 0.05 0.10 -0.21 -0.04 1.80 1.70 2k87A15 ARG 48 HG2 0.12 -0.04 -0.13 -0.04 1.67 1.57 2k87A15 ARG 48 HG3 0.17 -0.06 -0.14 -0.04 1.67 1.60 2k87A15 ARG 48 HD2 0.19 -0.00 -0.07 -0.04 3.22 3.30 2k87A15 ARG 48 HD3 0.08 0.02 -0.08 -0.04 3.22 3.20 2k87A15 GLU 49 H 0.02 0.21 -0.01 -0.55 8.60 8.28 2k87A15 GLU 49 HA -0.00 0.25 0.78 -0.75 4.29 4.56 2k87A15 GLU 49 HB2 0.00 -0.02 0.03 -0.04 2.09 2.06 2k87A15 GLU 49 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.92 2k87A15 GLU 49 HG2 -0.05 0.00 -0.10 -0.04 2.34 2.15 2k87A15 GLU 49 HG3 0.01 0.05 -0.50 -0.04 2.34 1.86 2k87A15 LEU 50 H 0.01 0.54 0.24 -0.55 8.37 8.62 2k87A15 LEU 50 HA -0.03 0.10 0.70 -0.75 4.35 4.37 2k87A15 LEU 50 HB2 -0.07 -0.06 0.03 -0.04 1.64 1.50 2k87A15 LEU 50 HB3 -0.08 -0.04 0.07 -0.04 1.64 1.55 2k87A15 LEU 50 HG -0.21 0.07 -0.03 -0.04 1.64 1.43 2k87A15 LEU 50 HD13 -0.05 -0.01 -0.05 -0.04 0.93 0.78 2k87A15 LEU 50 HD23 -0.18 0.02 -0.08 -0.04 0.89 0.61 2k87A15 SER 51 H -0.04 0.08 0.25 -0.55 8.46 8.20 2k87A15 SER 51 HA -0.03 0.23 0.64 -0.75 4.49 4.57 2k87A15 SER 51 HB2 -0.04 -0.03 0.03 -0.04 3.95 3.86 2k87A15 SER 51 HB3 -0.06 0.04 -0.15 -0.04 3.93 3.71 2k87A15 VAL 52 H -0.02 0.25 0.21 -0.55 8.24 8.13 2k87A15 VAL 52 HA -0.02 0.30 0.65 -0.75 4.13 4.32 2k87A15 VAL 52 HB 0.11 -0.14 0.05 -0.04 2.12 2.10 2k87A15 VAL 52 HG13 0.25 -0.01 -0.39 -0.04 0.97 0.78 2k87A15 VAL 52 HG23 0.12 0.06 -0.19 -0.04 0.95 0.90 2k87A15 THR 53 H -0.03 0.33 0.06 -0.55 8.28 8.10 2k87A15 THR 53 HA -0.32 0.05 0.77 -0.75 4.39 4.14 2k87A15 THR 53 HB -0.09 -0.05 -0.35 -0.04 4.32 3.80 2k87A15 THR 53 HG23 -0.12 -0.03 -0.25 -0.04 1.22 0.78 2k87A15 PHE 54 H -0.31 0.15 0.08 -0.55 8.34 7.71 2k87A15 PHE 54 HA -0.26 0.05 0.67 -0.75 4.62 4.33 2k87A15 PHE 54 HB2 -0.20 0.03 0.12 -0.04 3.15 3.06 2k87A15 PHE 54 HB3 -0.49 0.06 -0.04 -0.04 3.06 2.55 2k87A15 PHE 54 HD2 -0.33 0.07 -0.18 -0.04 7.28 6.80 2k87A15 PHE 54 HE2 -0.30 0.05 -0.09 -0.04 7.38 6.99 2k87A15 PHE 54 HZ -0.42 0.01 -0.05 -0.04 7.32 6.82 2k87A15 PHE 55 H 0.35 0.36 0.30 -0.55 8.34 8.80 2k87A15 PHE 55 HA 0.04 -0.27 0.28 -0.75 4.62 3.92 2k87A15 PHE 55 HB2 0.08 0.21 0.33 -0.04 3.15 3.73 2k87A15 PHE 55 HB3 0.07 -0.02 -0.01 -0.04 3.06 3.07 2k87A15 PHE 55 HD2 0.02 0.07 0.08 -0.04 7.28 7.41 2k87A15 PHE 55 HE2 0.01 0.02 -0.00 -0.04 7.38 7.36 2k87A15 PHE 55 HZ 0.01 0.01 -0.02 -0.04 7.32 7.28 2k87A15 PRO 56 HA -1.32 -0.01 0.36 -0.51 4.44 2.96 2k87A15 PRO 56 HB2 -0.29 0.03 0.05 -0.04 2.28 2.03 2k87A15 PRO 56 HB3 -0.23 0.02 0.11 -0.04 2.02 1.87 2k87A15 PRO 56 HG2 -0.08 0.03 0.19 -0.04 2.03 2.13 2k87A15 PRO 56 HG3 -0.03 0.03 0.12 -0.04 2.03 2.11 2k87A15 PRO 56 HD2 0.02 0.13 0.42 -0.04 3.68 4.21 2k87A15 PRO 56 HD3 0.08 0.04 0.14 -0.04 3.65 3.87 2k87A15 ASP 57 H -0.53 0.34 -0.07 -0.55 8.40 7.59 2k87A15 ASP 57 HA -0.19 0.06 0.36 -0.75 4.63 4.11 2k87A15 ASP 57 HB2 -0.11 0.20 -0.02 -0.04 2.71 2.74 2k87A15 ASP 57 HB3 -0.10 -0.14 -0.20 -0.04 2.70 2.22 2k87A15 LEU 58 H -0.13 0.22 -0.01 -0.55 8.37 7.91 2k87A15 LEU 58 HA 0.00 0.15 0.48 -0.75 4.35 4.23 2k87A15 LEU 58 HB2 0.06 0.09 0.16 -0.04 1.64 1.92 2k87A15 LEU 58 HB3 0.17 0.06 0.02 -0.04 1.64 1.85 2k87A15 LEU 58 HG -0.05 0.05 -0.07 -0.04 1.64 1.52 2k87A15 LEU 58 HD13 0.12 0.02 -0.03 -0.04 0.93 1.00 2k87A15 LEU 58 HD23 -0.47 -0.01 -0.25 -0.04 0.89 0.12 2k87A15 ASN 59 H -0.07 0.04 0.03 -0.55 8.53 7.98 2k87A15 ASN 59 HA -0.03 0.19 0.68 -0.75 4.76 4.85 2k87A15 ASN 59 HB2 -0.07 -0.04 -0.05 -0.04 2.88 2.68 2k87A15 ASN 59 HB3 -0.04 0.06 0.05 -0.04 2.79 2.81 2k87A15 ASN 59 HD21 -0.08 -0.12 0.06 -0.04 7.03 6.85 2k87A15 ASN 59 HD22 -0.07 0.07 0.01 -0.04 7.74 7.70 2k87A15 GLY 60 H -0.05 -0.13 -0.26 -0.55 8.43 7.45 2k87A15 GLY 60 HA2 -0.05 0.05 0.49 -0.51 4.01 3.99 2k87A15 GLY 60 HA3 -0.05 0.20 0.15 -0.51 4.01 3.80 2k87A15 ASP 61 H -0.04 0.05 0.29 -0.55 8.40 8.15 2k87A15 ASP 61 HA -0.04 0.13 0.59 -0.75 4.63 4.56 2k87A15 ASP 61 HB2 -0.04 -0.05 0.23 -0.04 2.71 2.81 2k87A15 ASP 61 HB3 -0.06 -0.04 0.10 -0.04 2.70 2.66 2k87A15 VAL 62 H -0.05 0.31 0.02 -0.55 8.24 7.97 2k87A15 VAL 62 HA -0.08 0.26 0.78 -0.75 4.13 4.34 2k87A15 VAL 62 HB -0.04 -0.08 -0.13 -0.04 2.12 1.82 2k87A15 VAL 62 HG13 -0.05 0.03 -0.16 -0.04 0.97 0.75 2k87A15 VAL 62 HG23 -0.11 0.01 -0.21 -0.04 0.95 0.60 2k87A15 VAL 63 H -0.06 0.70 0.28 -0.55 8.24 8.60 2k87A15 VAL 63 HA 0.03 0.01 0.98 -0.75 4.13 4.40 2k87A15 VAL 63 HB -0.05 0.12 0.02 -0.04 2.12 2.18 2k87A15 VAL 63 HG13 0.23 0.04 0.18 -0.04 0.97 1.37 2k87A15 VAL 63 HG23 0.00 -0.02 -0.20 -0.04 0.95 0.69 2k87A15 ALA 64 H 0.14 0.54 0.47 -0.55 8.40 9.00 2k87A15 ALA 64 HA 0.01 -0.04 0.88 -0.75 4.34 4.44 2k87A15 ALA 64 HB3 0.17 -0.04 -0.10 -0.04 1.41 1.40 2k87A15 ILE 65 H 0.04 0.81 0.41 -0.55 8.25 8.97 2k87A15 ILE 65 HA 0.11 0.11 0.90 -0.75 4.18 4.54 2k87A15 ILE 65 HB -0.31 0.05 -0.04 -0.04 1.89 1.55 2k87A15 ILE 65 HG12 -0.21 -0.11 -0.51 -0.04 1.49 0.62 2k87A15 ILE 65 HG13 -0.30 0.07 -0.16 -0.04 1.21 0.78 2k87A15 ILE 65 HG23 0.20 0.04 -0.03 -0.04 0.93 1.10 2k87A15 ILE 65 HD13 -0.32 0.02 0.04 -0.04 0.88 0.57 2k87A15 ASP 66 H 0.07 0.16 0.19 -0.55 8.40 8.27 2k87A15 ASP 66 HA -0.21 0.35 0.76 -0.75 4.63 4.78 2k87A15 ASP 66 HB2 -0.12 0.08 0.17 -0.04 2.71 2.81 2k87A15 ASP 66 HB3 -0.01 -0.02 0.09 -0.04 2.70 2.72 2k87A15 TYR 67 H 0.18 0.27 0.21 -0.55 8.29 8.41 2k87A15 TYR 67 HA -0.01 0.12 0.35 -0.75 4.56 4.27 2k87A15 TYR 67 HB2 0.07 0.02 0.05 -0.04 3.06 3.15 2k87A15 TYR 67 HB3 0.00 -0.03 0.11 -0.04 2.98 3.02 2k87A15 TYR 67 HD2 0.04 -0.01 -0.18 -0.04 7.15 6.97 2k87A15 TYR 67 HE2 -0.04 0.04 -0.06 -0.04 6.85 6.75 2k87A15 ARG 68 H 0.13 0.02 -0.51 -0.55 8.46 7.54 2k87A15 ARG 68 HA 0.01 0.11 0.38 -0.75 4.34 4.08 2k87A15 ARG 68 HB2 -0.01 0.02 -0.05 -0.04 1.90 1.81 2k87A15 ARG 68 HB3 0.02 0.07 0.09 -0.04 1.80 1.94 2k87A15 ARG 68 HG2 0.13 -0.02 -0.00 -0.04 1.67 1.74 2k87A15 ARG 68 HG3 0.05 -0.10 0.02 -0.04 1.67 1.60 2k87A15 ARG 68 HD2 0.00 0.03 0.01 -0.04 3.22 3.22 2k87A15 ARG 68 HD3 0.03 0.05 0.01 -0.04 3.22 3.28 2k87A15 HIS 69 H 0.13 0.28 -0.65 -0.55 8.41 7.62 2k87A15 HIS 69 HA 0.05 0.16 0.64 -0.75 4.63 4.73 2k87A15 HIS 69 HB2 0.22 0.06 0.02 -0.04 3.26 3.53 2k87A15 HIS 69 HB3 0.29 -0.01 0.08 -0.04 3.20 3.52 2k87A15 HIS 69 HD2 0.03 -0.02 0.06 -0.04 6.97 7.00 2k87A15 HIS 69 HE1 0.06 0.08 -0.04 -0.04 7.75 7.81 2k87A15 TYR 70 H -0.42 0.59 -0.12 -0.55 8.29 7.80 2k87A15 TYR 70 HA -1.61 0.11 0.47 -0.75 4.56 2.78 2k87A15 TYR 70 HB2 -1.75 -0.13 0.10 -0.04 3.06 1.25 2k87A15 TYR 70 HB3 -1.16 0.08 0.22 -0.04 2.98 2.08 2k87A15 TYR 70 HD2 -0.42 0.03 -0.19 -0.04 7.15 6.52 2k87A15 TYR 70 HE2 -0.08 0.08 -0.09 -0.04 6.85 6.72 2k87A15 SER 71 H 0.22 0.62 -0.11 -0.55 8.46 8.65 2k87A15 SER 71 HA -0.18 0.09 0.51 -0.75 4.49 4.15 2k87A15 SER 71 HB2 -0.50 -0.02 0.05 -0.04 3.95 3.44 2k87A15 SER 71 HB3 -0.25 -0.04 0.08 -0.04 3.93 3.68 2k87A15 ALA 72 H -0.20 0.17 0.14 -0.55 8.40 7.97 2k87A15 ALA 72 HA -0.11 0.13 0.35 -0.75 4.34 3.96 2k87A15 ALA 72 HB3 -0.15 0.02 0.10 -0.04 1.41 1.35 2k87A15 SER 73 H -0.38 0.00 -0.43 -0.55 8.46 7.11 2k87A15 SER 73 HA -0.27 0.08 0.50 -0.75 4.49 4.05 2k87A15 SER 73 HB2 -1.66 0.08 -0.06 -0.04 3.95 2.26 2k87A15 SER 73 HB3 -0.52 0.06 0.07 -0.04 3.93 3.50 2k87A15 PHE 74 H -0.24 0.39 -0.30 -0.55 8.34 7.64 2k87A15 PHE 74 HA -0.01 0.29 0.28 -0.75 4.62 4.42 2k87A15 PHE 74 HB2 0.36 0.06 -0.04 -0.04 3.15 3.49 2k87A15 PHE 74 HB3 0.27 -0.04 -0.14 -0.04 3.06 3.12 2k87A15 PHE 74 HD2 0.10 0.04 -0.05 -0.04 7.28 7.32 2k87A15 PHE 74 HE2 -0.02 0.07 -0.17 -0.04 7.38 7.22 2k87A15 PHE 74 HZ -0.07 0.06 -0.07 -0.04 7.32 7.19 2k87A15 LYS 75 H -0.05 0.34 -0.58 -0.55 8.42 7.58 2k87A15 LYS 75 HA 0.04 0.01 0.27 -0.75 4.32 3.88 2k87A15 LYS 75 HB2 -0.03 -0.06 0.08 -0.04 1.87 1.81 2k87A15 LYS 75 HB3 -0.09 0.21 0.09 -0.04 1.79 1.95 2k87A15 LYS 75 HG2 -0.19 0.01 -0.09 -0.04 1.46 1.14 2k87A15 LYS 75 HG3 -0.22 0.01 -0.29 -0.04 1.46 0.92 2k87A15 LYS 75 HD2 -0.05 0.01 0.01 -0.04 1.69 1.61 2k87A15 LYS 75 HD3 -0.03 -0.01 -0.03 -0.04 1.68 1.57 2k87A15 LYS 75 HE2 0.04 0.01 -0.02 -0.04 2.99 2.98 2k87A15 LYS 75 HE3 0.00 -0.02 0.01 -0.04 2.99 2.94 2k87A15 LYS 76 H -0.34 0.15 -0.23 -0.55 8.42 7.45 2k87A15 LYS 76 HA -2.47 0.10 0.74 -0.75 4.32 1.93 2k87A15 LYS 76 HB2 -0.41 0.05 0.06 -0.04 1.87 1.52 2k87A15 LYS 76 HB3 -0.78 0.00 0.18 -0.04 1.79 1.15 2k87A15 LYS 76 HG2 -1.12 0.03 -0.05 -0.04 1.46 0.27 2k87A15 LYS 76 HG3 -0.40 -0.06 -0.06 -0.04 1.46 0.90 2k87A15 LYS 76 HD2 -0.12 0.01 -0.01 -0.04 1.69 1.53 2k87A15 LYS 76 HD3 0.01 0.02 0.02 -0.04 1.68 1.69 2k87A15 LYS 76 HE2 0.23 -0.01 -0.01 -0.04 2.99 3.16 2k87A15 LYS 76 HE3 -0.03 -0.02 -0.03 -0.04 2.99 2.88 2k87A15 GLY 77 H -0.21 0.28 -0.35 -0.55 8.43 7.61 2k87A15 GLY 77 HA2 -0.07 -0.02 0.25 -0.51 4.01 3.65 2k87A15 GLY 77 HA3 -0.09 0.15 0.71 -0.51 4.01 4.27 2k87A15 ALA 78 H -0.15 0.29 0.19 -0.55 8.40 8.18 2k87A15 ALA 78 HA -0.02 0.07 0.68 -0.75 4.34 4.32 2k87A15 ALA 78 HB3 -0.30 -0.01 -0.18 -0.04 1.41 0.89 2k87A15 LYS 79 H -0.14 0.74 0.32 -0.55 8.42 8.79 2k87A15 LYS 79 HA -0.18 -0.08 0.63 -0.75 4.32 3.93 2k87A15 LYS 79 HB2 -0.08 0.22 -0.11 -0.04 1.87 1.86 2k87A15 LYS 79 HB3 -0.09 -0.03 -0.09 -0.04 1.79 1.54 2k87A15 LYS 79 HG2 -0.05 -0.09 -0.40 -0.04 1.46 0.89 2k87A15 LYS 79 HG3 -0.04 0.15 -0.09 -0.04 1.46 1.44 2k87A15 LYS 79 HD2 -0.02 0.09 -0.16 -0.04 1.69 1.56 2k87A15 LYS 79 HD3 -0.02 -0.04 -0.15 -0.04 1.68 1.44 2k87A15 LYS 79 HE2 -0.00 0.18 -0.27 -0.04 2.99 2.86 2k87A15 LYS 79 HE3 0.00 -0.04 -0.11 -0.04 2.99 2.80 2k87A15 LEU 80 H -0.15 0.76 0.20 -0.55 8.37 8.64 2k87A15 LEU 80 HA -0.14 0.22 0.59 -0.75 4.35 4.27 2k87A15 LEU 80 HB2 -0.20 -0.00 -0.02 -0.04 1.64 1.37 2k87A15 LEU 80 HB3 -0.13 -0.10 0.05 -0.04 1.64 1.41 2k87A15 LEU 80 HG -0.28 0.19 0.05 -0.04 1.64 1.55 2k87A15 LEU 80 HD13 -0.51 -0.02 -0.01 -0.04 0.93 0.34 2k87A15 LEU 80 HD23 -0.13 0.01 0.01 -0.04 0.89 0.74 2k87A15 LEU 81 H -0.04 0.10 0.10 -0.55 8.37 7.98 2k87A15 LEU 81 HA 0.03 0.10 0.28 -0.75 4.35 4.01 2k87A15 LEU 81 HB2 0.07 -0.02 0.15 -0.04 1.64 1.80 2k87A15 LEU 81 HB3 0.20 -0.08 0.11 -0.04 1.64 1.83 2k87A15 LEU 81 HG 0.06 0.04 0.06 -0.04 1.64 1.76 2k87A15 LEU 81 HD13 0.08 -0.01 0.01 -0.04 0.93 0.97 2k87A15 LEU 81 HD23 0.11 0.01 -0.14 -0.04 0.89 0.83 2k87A15 HIS 82 H 0.02 -0.12 -0.05 -0.55 8.41 7.71 2k87A15 HIS 82 HA -0.02 0.23 0.51 -0.75 4.63 4.59 2k87A15 HIS 82 HB2 -0.01 0.02 0.15 -0.04 3.26 3.39 2k87A15 HIS 82 HB3 -0.00 0.03 -0.02 -0.04 3.20 3.17 2k87A15 HIS 82 HD2 0.01 -0.11 -0.06 -0.04 6.97 6.77 2k87A15 HIS 82 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2k87A15 LYS 83 H -0.23 -0.17 -0.08 -0.55 8.42 7.38 2k87A15 LYS 83 HA -0.19 0.29 0.76 -0.75 4.32 4.43 2k87A15 LYS 83 HB2 -0.24 -0.17 0.01 -0.04 1.87 1.43 2k87A15 LYS 83 HB3 -0.17 0.15 -0.01 -0.04 1.79 1.71 2k87A15 LYS 83 HG2 -0.43 0.12 -0.18 -0.04 1.46 0.93 2k87A15 LYS 83 HG3 -1.10 -0.16 -0.12 -0.04 1.46 0.05 2k87A15 LYS 83 HD2 -0.13 0.15 -0.14 -0.04 1.69 1.53 2k87A15 LYS 83 HD3 -0.14 -0.04 -0.05 -0.04 1.68 1.42 2k87A15 LYS 83 HE2 -0.16 -0.15 -0.04 -0.04 2.99 2.60 2k87A15 LYS 83 HE3 -0.08 -0.11 -0.13 -0.04 2.99 2.63 2k87A15 PRO 84 HA -0.14 0.14 0.60 -0.51 4.44 4.53 2k87A15 PRO 84 HB2 -0.12 0.05 0.06 -0.04 2.28 2.23 2k87A15 PRO 84 HB3 -0.10 0.10 0.13 -0.04 2.02 2.11 2k87A15 PRO 84 HG2 -0.11 -0.14 0.13 -0.04 2.03 1.87 2k87A15 PRO 84 HG3 -0.10 0.09 0.10 -0.04 2.03 2.08 2k87A15 PRO 84 HD2 -0.11 0.17 0.36 -0.04 3.68 4.05 2k87A15 PRO 84 HD3 -0.10 0.20 0.31 -0.04 3.65 4.02 2k87A15 ILE 85 H -0.23 0.39 0.22 -0.55 8.25 8.08 2k87A15 ILE 85 HA -0.19 0.28 0.76 -0.75 4.18 4.28 2k87A15 ILE 85 HB -0.40 -0.09 -0.17 -0.04 1.89 1.19 2k87A15 ILE 85 HG12 -0.52 0.02 -0.42 -0.04 1.49 0.52 2k87A15 ILE 85 HG13 -0.48 0.13 -0.28 -0.04 1.21 0.54 2k87A15 ILE 85 HG23 -0.26 0.00 -0.37 -0.04 0.93 0.26 2k87A15 ILE 85 HD13 -1.33 -0.03 -0.41 -0.04 0.88 -0.93 2k87A15 VAL 86 H -0.21 0.16 0.30 -0.55 8.24 7.93 2k87A15 VAL 86 HA -0.39 0.20 0.65 -0.75 4.13 3.83 2k87A15 VAL 86 HB 0.11 0.02 -0.00 -0.04 2.12 2.21 2k87A15 VAL 86 HG13 -0.04 0.03 -0.15 -0.04 0.97 0.76 2k87A15 VAL 86 HG23 0.27 0.02 -0.15 -0.04 0.95 1.05 2k87A15 TRP 87 H -0.10 0.23 0.09 -0.55 7.97 7.64 2k87A15 TRP 87 HA 0.03 0.32 0.85 -0.75 4.62 5.07 2k87A15 TRP 87 HB2 0.02 -0.01 0.15 -0.04 3.23 3.35 2k87A15 TRP 87 HB3 0.07 -0.07 -0.00 -0.04 3.23 3.19 2k87A15 TRP 87 HD1 -0.31 0.01 0.00 -0.04 7.22 6.88 2k87A15 TRP 87 HE1 -0.48 0.14 -0.10 -0.04 10.20 9.72 2k87A15 TRP 87 HE3 -0.01 0.01 -0.50 -0.04 7.59 7.05 2k87A15 TRP 87 HZ2 -0.14 0.08 -0.15 -0.04 7.44 7.19 2k87A15 TRP 87 HZ3 -0.03 -0.03 -0.37 -0.04 7.13 6.65 2k87A15 TRP 87 HH2 -0.55 0.10 -0.18 -0.04 7.19 6.52 2k87A15 HIS 88 H 0.18 0.61 0.23 -0.55 8.41 8.89 2k87A15 HIS 88 HA 0.02 0.30 0.76 -0.75 4.63 4.95 2k87A15 HIS 88 HB2 -0.85 -0.08 -0.07 -0.04 3.26 2.23 2k87A15 HIS 88 HB3 -0.53 0.05 -0.11 -0.04 3.20 2.57 2k87A15 HIS 88 HD2 -0.05 0.02 -0.31 -0.04 6.97 6.58 2k87A15 HIS 88 HE1 -0.16 0.10 -0.09 -0.04 7.75 7.56 2k87A15 ILE 89 H 0.03 0.77 0.16 -0.55 8.25 8.67 2k87A15 ILE 89 HA -0.12 0.07 0.85 -0.75 4.18 4.22 2k87A15 ILE 89 HB 0.00 0.03 0.05 -0.04 1.89 1.93 2k87A15 ILE 89 HG12 -0.11 0.01 0.03 -0.04 1.49 1.37 2k87A15 ILE 89 HG13 0.08 -0.04 -0.17 -0.04 1.21 1.04 2k87A15 ILE 89 HG23 -0.08 0.02 -0.14 -0.04 0.93 0.69 2k87A15 ILE 89 HD13 -0.17 0.00 -0.05 -0.04 0.88 0.62 2k87A15 ASN 90 H -0.15 0.20 0.01 -0.55 8.53 8.04 2k87A15 ASN 90 HA -0.05 0.08 0.27 -0.75 4.76 4.31 2k87A15 ASN 90 HB2 -0.02 0.06 0.11 -0.04 2.88 2.99 2k87A15 ASN 90 HB3 -0.04 -0.02 -0.08 -0.04 2.79 2.61 2k87A15 ASN 90 HD21 -0.02 0.44 -0.29 -0.04 7.03 7.11 2k87A15 ASN 90 HD22 -0.00 -0.02 -0.10 -0.04 7.74 7.58 2k87A15 GLN 91 H -0.10 0.02 -0.44 -0.55 8.47 7.41 2k87A15 GLN 91 HA -1.04 -0.02 0.20 -0.75 4.36 2.74 2k87A15 GLN 91 HB2 -0.01 0.20 0.26 -0.04 2.15 2.56 2k87A15 GLN 91 HB3 0.12 -0.11 0.18 -0.04 2.02 2.16 2k87A15 GLN 91 HG2 0.17 -0.01 -0.06 -0.04 2.40 2.46 2k87A15 GLN 91 HG3 -0.08 -0.12 -0.39 -0.04 2.39 1.76 2k87A15 GLN 91 HE21 0.01 0.46 -0.06 -0.04 6.97 7.34 2k87A15 GLN 91 HE22 0.04 -0.04 -0.02 -0.04 7.69 7.63 2k87A15 ALA 92 H -0.11 0.51 -0.27 -0.55 8.40 7.98 2k87A15 ALA 92 HA 0.21 0.07 0.77 -0.75 4.34 4.64 2k87A15 ALA 92 HB3 0.06 0.04 -0.05 -0.04 1.41 1.42 2k87A15 THR 93 H 0.26 0.27 0.17 -0.55 8.28 8.43 2k87A15 THR 93 HA 0.29 0.12 0.81 -0.75 4.39 4.85 2k87A15 THR 93 HB 0.24 0.06 -0.07 -0.04 4.32 4.51 2k87A15 THR 93 HG23 0.08 0.01 -0.08 -0.04 1.22 1.18 2k87A15 THR 94 H 0.18 0.16 0.18 -0.55 8.28 8.26 2k87A15 THR 94 HA 0.07 0.26 0.70 -0.75 4.39 4.67 2k87A15 THR 94 HB 0.04 0.02 0.14 -0.04 4.32 4.48 2k87A15 THR 94 HG23 0.03 0.05 -0.25 -0.04 1.22 1.01 2k87A15 LYS 95 H 0.07 0.24 0.15 -0.55 8.42 8.33 2k87A15 LYS 95 HA 0.20 0.12 0.38 -0.75 4.32 4.26 2k87A15 LYS 95 HB2 0.05 0.00 0.19 -0.04 1.87 2.08 2k87A15 LYS 95 HB3 0.10 0.05 0.05 -0.04 1.79 1.95 2k87A15 LYS 95 HG2 -0.00 0.02 0.07 -0.04 1.46 1.51 2k87A15 LYS 95 HG3 0.04 0.05 0.05 -0.04 1.46 1.56 2k87A15 LYS 95 HD2 0.15 0.02 -0.02 -0.04 1.69 1.81 2k87A15 LYS 95 HD3 0.35 -0.06 0.10 -0.04 1.68 2.04 2k87A15 LYS 95 HE2 0.23 0.04 0.02 -0.04 2.99 3.23 2k87A15 LYS 95 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2k87A15 THR 96 H 0.12 0.04 -0.19 -0.55 8.28 7.69 2k87A15 THR 96 HA 0.19 0.15 0.41 -0.75 4.39 4.38 2k87A15 THR 96 HB 0.07 -0.07 0.02 -0.04 4.32 4.30 2k87A15 THR 96 HG23 0.24 0.03 -0.02 -0.04 1.22 1.43 2k87A15 THR 97 H 0.20 0.04 -0.17 -0.55 8.28 7.80 2k87A15 THR 97 HA 0.24 0.21 0.69 -0.75 4.39 4.77 2k87A15 THR 97 HB 0.33 0.19 0.16 -0.04 4.32 4.95 2k87A15 THR 97 HG23 0.29 -0.01 -0.11 -0.04 1.22 1.35 2k87A15 PHE 98 H 0.31 0.39 -0.13 -0.55 8.34 8.36 2k87A15 PHE 98 HA 0.07 0.02 0.38 -0.75 4.62 4.34 2k87A15 PHE 98 HB2 0.05 -0.06 -0.04 -0.04 3.15 3.07 2k87A15 PHE 98 HB3 0.08 0.07 0.17 -0.04 3.06 3.33 2k87A15 PHE 98 HD2 0.04 0.03 0.03 -0.04 7.28 7.34 2k87A15 PHE 98 HE2 0.03 0.03 -0.02 -0.04 7.38 7.37 2k87A15 PHE 98 HZ 0.02 0.04 -0.03 -0.04 7.32 7.31 2k87A15 LYS 99 H 0.05 0.33 -0.02 -0.55 8.42 8.23 2k87A15 LYS 99 HA -0.65 0.02 0.34 -0.75 4.32 3.28 2k87A15 LYS 99 HB2 0.10 0.09 0.15 -0.04 1.87 2.17 2k87A15 LYS 99 HB3 0.09 0.05 -0.02 -0.04 1.79 1.87 2k87A15 LYS 99 HG2 -0.07 -0.05 0.08 -0.04 1.46 1.38 2k87A15 LYS 99 HG3 0.14 -0.01 0.06 -0.04 1.46 1.61 2k87A15 LYS 99 HD2 0.08 -0.03 0.02 -0.04 1.69 1.73 2k87A15 LYS 99 HD3 0.10 0.01 0.01 -0.04 1.68 1.76 2k87A15 LYS 99 HE2 -0.06 0.00 0.06 -0.04 2.99 2.96 2k87A15 LYS 99 HE3 -0.04 -0.01 0.03 -0.04 2.99 2.92 2k87A15 PRO 100 HA 0.27 0.18 0.53 -0.51 4.44 4.91 2k87A15 PRO 100 HB2 0.21 -0.01 0.01 -0.04 2.28 2.44 2k87A15 PRO 100 HB3 -0.04 0.08 0.09 -0.04 2.02 2.10 2k87A15 PRO 100 HG2 0.22 0.09 0.11 -0.04 2.03 2.40 2k87A15 PRO 100 HG3 -0.29 0.03 0.11 -0.04 2.03 1.84 2k87A15 PRO 100 HD2 0.13 -0.15 -0.58 -0.04 3.68 3.04 2k87A15 PRO 100 HD3 0.18 0.14 0.09 -0.04 3.65 4.02 2k87A15 ASN 101 H 0.08 0.45 -0.19 -0.55 8.53 8.33 2k87A15 ASN 101 HA 0.01 -0.04 0.40 -0.75 4.76 4.37 2k87A15 ASN 101 HB2 0.07 0.16 0.31 -0.04 2.88 3.38 2k87A15 ASN 101 HB3 0.01 -0.05 0.04 -0.04 2.79 2.74 2k87A15 ASN 101 HD21 0.21 0.40 0.12 -0.04 7.03 7.71 2k87A15 ASN 101 HD22 0.24 0.09 0.10 -0.04 7.74 8.13 2k87A15 THR 102 H -0.12 0.56 -0.22 -0.55 8.28 7.96 2k87A15 THR 102 HA -0.11 -0.01 0.36 -0.75 4.39 3.87 2k87A15 THR 102 HB -0.23 -0.03 0.07 -0.04 4.32 4.09 2k87A15 THR 102 HG23 -0.45 0.02 0.01 -0.04 1.22 0.76 2k87A15 TRP 103 H 0.20 0.39 -0.34 -0.55 7.97 7.67 2k87A15 TRP 103 HA -0.23 0.02 0.48 -0.75 4.62 4.13 2k87A15 TRP 103 HB2 -0.08 0.15 0.07 -0.04 3.23 3.33 2k87A15 TRP 103 HB3 -0.10 0.17 -0.00 -0.04 3.23 3.26 2k87A15 TRP 103 HD1 -0.07 0.08 0.19 -0.04 7.22 7.38 2k87A15 TRP 103 HE1 -0.03 -0.07 0.03 -0.04 10.20 10.08 2k87A15 TRP 103 HE3 -0.09 0.06 0.14 -0.04 7.59 7.66 2k87A15 TRP 103 HZ2 -0.01 -0.06 0.00 -0.04 7.44 7.34 2k87A15 TRP 103 HZ3 -0.03 -0.01 0.08 -0.04 7.13 7.12 2k87A15 TRP 103 HH2 -0.01 -0.05 0.02 -0.04 7.19 7.11 2k87A15 CYS 104 H 0.04 0.30 -0.15 -0.55 8.50 8.14 2k87A15 CYS 104 HA -0.06 0.07 0.49 -0.75 4.58 4.32 2k87A15 CYS 104 HB2 -0.10 -0.01 0.20 -0.04 2.97 3.01 2k87A15 CYS 104 HB3 -0.06 0.07 0.17 -0.04 2.97 3.10 2k87A15 LEU 105 H -0.11 0.42 -0.30 -0.55 8.37 7.84 2k87A15 LEU 105 HA 0.05 -0.02 0.34 -0.75 4.35 3.97 2k87A15 LEU 105 HB2 -0.17 0.22 0.15 -0.04 1.64 1.81 2k87A15 LEU 105 HB3 0.16 -0.05 0.03 -0.04 1.64 1.75 2k87A15 LEU 105 HG -0.02 0.16 0.01 -0.04 1.64 1.74 2k87A15 LEU 105 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.83 2k87A15 LEU 105 HD23 0.13 -0.02 -0.07 -0.04 0.89 0.88 2k87A15 ARG 106 H -0.54 0.45 -0.16 -0.55 8.46 7.66 2k87A15 ARG 106 HA -2.06 -0.03 0.31 -0.75 4.34 1.81 2k87A15 ARG 106 HB2 -0.43 0.17 0.15 -0.04 1.90 1.74 2k87A15 ARG 106 HB3 -0.58 -0.04 0.09 -0.04 1.80 1.23 2k87A15 ARG 106 HG2 -2.70 -0.05 0.01 -0.04 1.67 -1.12 2k87A15 ARG 106 HG3 -1.06 0.14 0.07 -0.04 1.67 0.79 2k87A15 ARG 106 HD2 -0.75 -0.02 -0.04 -0.04 3.22 2.36 2k87A15 ARG 106 HD3 -0.58 0.01 0.02 -0.04 3.22 2.62 2k87A15 CYS 107 H -0.19 0.33 -0.67 -0.55 8.50 7.43 2k87A15 CYS 107 HA -0.01 0.01 0.78 -0.75 4.58 4.60 2k87A15 CYS 107 HB2 -0.05 0.05 0.09 -0.04 2.97 3.02 2k87A15 CYS 107 HB3 -0.07 0.05 0.05 -0.04 2.97 2.96 2k87A15 LEU 108 H -0.05 0.36 0.01 -0.55 8.37 8.14 2k87A15 LEU 108 HA -0.07 0.04 0.58 -0.75 4.35 4.15 2k87A15 LEU 108 HB2 -0.09 0.09 0.10 -0.04 1.64 1.70 2k87A15 LEU 108 HB3 -1.00 -0.13 0.04 -0.04 1.64 0.52 2k87A15 LEU 108 HG -0.16 0.20 -0.00 -0.04 1.64 1.64 2k87A15 LEU 108 HD13 -0.28 -0.05 -0.14 -0.04 0.93 0.42 2k87A15 LEU 108 HD23 -0.25 -0.02 -0.05 -0.04 0.89 0.52 2k87A15 TRP 109 H 0.37 0.18 -0.30 -0.55 7.97 7.68 2k87A15 TRP 109 HA 0.40 -0.13 0.45 -0.75 4.62 4.59 2k87A15 TRP 109 HB2 0.14 0.17 -0.20 -0.04 3.23 3.30 2k87A15 TRP 109 HB3 0.15 -0.05 -0.31 -0.04 3.23 2.98 2k87A15 TRP 109 HD1 0.57 -0.05 -0.11 -0.04 7.22 7.59 2k87A15 TRP 109 HE1 -0.07 -0.00 -0.09 -0.04 10.20 10.00 2k87A15 TRP 109 HE3 0.06 0.15 -0.53 -0.04 7.59 7.23 2k87A15 TRP 109 HZ2 -0.05 0.03 -0.02 -0.04 7.44 7.36 2k87A15 TRP 109 HZ3 -0.01 0.04 -0.00 -0.04 7.13 7.12 2k87A15 TRP 109 HH2 -0.04 -0.02 0.00 -0.04 7.19 7.08 2k87A15 SER 110 H 0.23 0.69 0.31 -0.55 8.46 9.15 2k87A15 SER 110 HA 0.15 0.16 0.76 -0.75 4.49 4.80 2k87A15 SER 110 HB2 0.06 0.02 0.06 -0.04 3.95 4.04 2k87A15 SER 110 HB3 0.07 0.00 -0.00 -0.04 3.93 3.95 2k87A15 THR 111 H 0.08 0.15 0.08 -0.55 8.28 8.04 2k87A15 THR 111 HA 0.08 0.20 0.35 -0.75 4.39 4.26 2k87A15 THR 111 HB 0.05 -0.01 0.01 -0.04 4.32 4.33 2k87A15 THR 111 HG23 0.08 0.02 -0.10 -0.04 1.22 1.19 2k87A15 LYS 112 H 0.01 0.38 0.21 -0.55 8.42 8.47 2k87A15 LYS 112 HA -0.01 0.11 0.89 -0.75 4.32 4.56 2k87A15 LYS 112 HB2 -0.02 -0.05 -0.21 -0.04 1.87 1.55 2k87A15 LYS 112 HB3 -0.06 0.05 0.08 -0.04 1.79 1.82 2k87A15 LYS 112 HG2 -0.06 -0.05 -0.01 -0.04 1.46 1.30 2k87A15 LYS 112 HG3 -0.05 0.16 -0.09 -0.04 1.46 1.44 2k87A15 LYS 112 HD2 -0.02 0.04 0.09 -0.04 1.69 1.76 2k87A15 LYS 112 HD3 -0.03 -0.06 -0.00 -0.04 1.68 1.55 2k87A15 LYS 112 HE2 -0.03 -0.03 -0.01 -0.04 2.99 2.88 2k87A15 LYS 112 HE3 -0.03 0.17 -0.02 -0.04 2.99 3.07 2k87A15 PRO 113 HA -0.01 0.17 0.51 -0.51 4.44 4.60 2k87A15 PRO 113 HB2 -0.00 -0.20 0.09 -0.04 2.28 2.13 2k87A15 PRO 113 HB3 0.00 0.11 0.09 -0.04 2.02 2.18 2k87A15 PRO 113 HG2 -0.01 -0.14 -0.03 -0.04 2.03 1.82 2k87A15 PRO 113 HG3 0.00 0.09 -0.00 -0.04 2.03 2.08 2k87A15 PRO 113 HD2 -0.00 0.12 0.19 -0.04 3.68 3.94 2k87A15 PRO 113 HD3 0.01 0.20 -0.09 -0.04 3.65 3.74 2k87A15 VAL 114 H -0.02 0.16 0.12 -0.55 8.24 7.96 2k87A15 VAL 114 HA -0.03 0.23 0.77 -0.75 4.13 4.34 2k87A15 VAL 114 HB -0.03 0.01 0.19 -0.04 2.12 2.25 2k87A15 VAL 114 HG13 -0.05 0.03 -0.06 -0.04 0.97 0.85 2k87A15 VAL 114 HG23 -0.02 0.00 0.01 -0.04 0.95 0.90 2k87A15 ASP 115 H -0.01 0.06 -0.15 -0.55 8.40 7.75 2k87A15 ASP 115 HA -0.01 0.22 0.75 -0.75 4.63 4.83 2k87A15 ASP 115 HB2 -0.01 -0.00 -0.13 -0.04 2.71 2.53 2k87A15 ASP 115 HB3 -0.00 -0.01 -0.01 -0.04 2.70 2.64 2k87A15 THR 116 H -0.01 0.08 -0.20 -0.55 8.28 7.60 2k87A15 THR 116 HA -0.01 0.17 0.29 -0.75 4.39 4.09 2k87A15 THR 116 HB -0.00 -0.02 -0.06 -0.04 4.32 4.20 2k87A15 THR 116 HG23 -0.00 0.01 0.03 -0.04 1.22 1.21