============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. HIS 7 0.900 3.007 -18.732 -1.479 -99.200 -91.000 PHE 10 1.000 -1.457 -12.279 -3.359 -99.200 -91.000 TRP 16 1.040 6.526 9.867 -0.324 -99.200 -91.000 TRP6 16 1.020 5.558 8.901 1.603 -99.200 -91.000 TYR 39 0.840 0.270 2.951 -9.981 -99.200 -91.000 PHE 40 1.000 -6.890 0.478 -5.396 -99.200 -91.000 PHE 41 1.000 -3.587 8.324 -7.990 -99.200 -91.000 TRP 42 1.040 -4.274 8.778 2.495 -99.200 -91.000 TRP6 42 1.020 -6.321 8.693 3.664 -99.200 -91.000 TRP 48 1.040 -6.489 -0.428 4.727 -99.200 -91.000 TRP6 48 1.020 -8.316 -0.981 6.117 -99.200 -91.000 HIS 59 0.900 -14.611 -14.447 -3.585 -99.200 -91.000 TRP 60 1.040 -6.769 -14.710 -7.566 -99.200 -91.000 TRP6 60 1.020 -4.424 -14.436 -7.537 -99.200 -91.000 PHE 79 1.000 6.718 7.449 8.034 -99.200 -91.000 TRP 80 1.040 1.180 11.088 2.633 -99.200 -91.000 TRP6 80 1.020 -0.928 12.107 2.920 -99.200 -91.000 PHE 99 1.000 6.143 1.765 6.984 -99.200 -91.000 PHE 104 1.000 7.480 3.447 0.658 -99.200 -91.000 HIS 111 0.900 1.078 17.502 -21.913 -99.200 -91.000 HIS 112 0.900 -2.089 9.259 -23.423 -99.200 -91.000 HIS 113 0.900 -7.699 13.486 -21.410 -99.200 -91.000 HIS 114 0.900 -7.389 18.140 -21.834 -99.200 -91.000 HIS 115 0.900 -4.540 14.060 -15.673 -99.200 -91.000 HIS 116 0.900 -13.877 18.794 -16.149 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kt9A16 MET 1 HA 0.00 -0.08 0.15 -0.75 4.52 3.84 2kt9A16 MET 1 HB2 0.00 0.01 0.07 -0.04 2.15 2.18 2kt9A16 MET 1 HB3 0.00 -0.03 -0.14 -0.04 2.03 1.82 2kt9A16 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 2kt9A16 MET 1 HG3 -0.00 0.00 0.02 -0.04 2.56 2.54 2kt9A16 MET 1 HE3 -0.00 0.00 0.01 -0.04 2.10 2.07 2kt9A16 ALA 2 H 0.00 0.09 0.07 -0.55 8.40 8.02 2kt9A16 ALA 2 HA 0.00 0.19 0.81 -0.75 4.34 4.59 2kt9A16 ALA 2 HB3 0.00 -0.00 0.07 -0.04 1.41 1.44 2kt9A16 ALA 3 H 0.00 0.06 0.03 -0.55 8.40 7.94 2kt9A16 ALA 3 HA 0.00 0.19 0.83 -0.75 4.34 4.61 2kt9A16 ALA 3 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2kt9A16 SER 4 H 0.00 0.21 -0.05 -0.55 8.46 8.08 2kt9A16 SER 4 HA 0.01 0.11 0.64 -0.75 4.49 4.49 2kt9A16 SER 4 HB2 0.00 0.03 -0.08 -0.04 3.95 3.86 2kt9A16 SER 4 HB3 0.00 0.07 -0.08 -0.04 3.93 3.88 2kt9A16 THR 5 H 0.01 0.20 0.15 -0.55 8.28 8.10 2kt9A16 THR 5 HA 0.01 0.11 0.86 -0.75 4.39 4.63 2kt9A16 THR 5 HB 0.03 -0.01 0.09 -0.04 4.32 4.39 2kt9A16 THR 5 HG23 0.04 0.05 -0.03 -0.04 1.22 1.23 2kt9A16 VAL 6 H 0.01 0.12 0.13 -0.55 8.24 7.96 2kt9A16 VAL 6 HA 0.03 0.09 0.48 -0.75 4.13 3.98 2kt9A16 VAL 6 HB -0.00 0.04 0.08 -0.04 2.12 2.20 2kt9A16 VAL 6 HG13 -0.02 -0.01 0.03 -0.04 0.97 0.93 2kt9A16 VAL 6 HG23 -0.01 -0.01 -0.08 -0.04 0.95 0.81 2kt9A16 HIS 7 H 0.08 0.18 0.08 -0.55 8.41 8.21 2kt9A16 HIS 7 HA 0.01 0.18 0.89 -0.75 4.63 4.95 2kt9A16 HIS 7 HB2 0.01 0.07 -0.06 -0.04 3.26 3.24 2kt9A16 HIS 7 HB3 -0.01 -0.01 0.19 -0.04 3.20 3.33 2kt9A16 HIS 7 HD2 0.03 0.03 -0.01 -0.04 6.97 6.96 2kt9A16 HIS 7 HE1 0.01 -0.06 -0.04 -0.04 7.75 7.62 2kt9A16 THR 8 H -0.13 0.17 -0.04 -0.55 8.28 7.73 2kt9A16 THR 8 HA -0.12 0.42 0.68 -0.75 4.39 4.61 2kt9A16 THR 8 HB 0.09 -0.03 0.17 -0.04 4.32 4.51 2kt9A16 THR 8 HG23 -0.03 0.02 -0.24 -0.04 1.22 0.93 2kt9A16 SER 9 H -0.13 0.33 0.36 -0.55 8.46 8.48 2kt9A16 SER 9 HA -0.28 0.06 0.57 -0.75 4.49 4.09 2kt9A16 SER 9 HB2 -0.00 0.01 0.11 -0.04 3.95 4.02 2kt9A16 SER 9 HB3 0.05 -0.03 0.16 -0.04 3.93 4.07 2kt9A16 PHE 10 H 0.07 0.15 0.21 -0.55 8.34 8.22 2kt9A16 PHE 10 HA -0.01 0.36 1.12 -0.75 4.62 5.34 2kt9A16 PHE 10 HB2 -0.06 -0.06 0.05 -0.04 3.15 3.04 2kt9A16 PHE 10 HB3 -0.07 0.01 0.01 -0.04 3.06 2.97 2kt9A16 PHE 10 HD2 -0.10 -0.03 -0.05 -0.04 7.28 7.05 2kt9A16 PHE 10 HE2 -0.39 -0.05 -0.01 -0.04 7.38 6.89 2kt9A16 PHE 10 HZ -0.71 0.04 -0.03 -0.04 7.32 6.59 2kt9A16 ILE 11 H 0.11 0.62 0.33 -0.55 8.25 8.76 2kt9A16 ILE 11 HA 0.05 0.18 0.98 -0.75 4.18 4.64 2kt9A16 ILE 11 HB 0.03 -0.09 0.09 -0.04 1.89 1.87 2kt9A16 ILE 11 HG12 0.03 0.09 -0.17 -0.04 1.49 1.40 2kt9A16 ILE 11 HG13 0.02 -0.06 -0.33 -0.04 1.21 0.80 2kt9A16 ILE 11 HG23 0.02 0.04 -0.06 -0.04 0.93 0.90 2kt9A16 ILE 11 HD13 0.02 0.01 -0.10 -0.04 0.88 0.76 2kt9A16 LEU 12 H 0.01 0.20 0.18 -0.55 8.37 8.22 2kt9A16 LEU 12 HA -0.03 0.11 0.80 -0.75 4.35 4.48 2kt9A16 LEU 12 HB2 -0.03 -0.03 0.07 -0.04 1.64 1.61 2kt9A16 LEU 12 HB3 -0.04 -0.01 0.13 -0.04 1.64 1.68 2kt9A16 LEU 12 HG -0.12 0.05 -0.31 -0.04 1.64 1.21 2kt9A16 LEU 12 HD13 -0.05 0.00 -0.01 -0.04 0.93 0.83 2kt9A16 LEU 12 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.65 2kt9A16 LYS 13 H -0.06 0.68 0.49 -0.55 8.42 8.98 2kt9A16 LYS 13 HA -0.09 0.34 1.03 -0.75 4.32 4.85 2kt9A16 LYS 13 HB2 -0.04 -0.03 0.07 -0.04 1.87 1.82 2kt9A16 LYS 13 HB3 0.01 0.02 -0.02 -0.04 1.79 1.76 2kt9A16 LYS 13 HG2 0.00 0.06 -0.09 -0.04 1.46 1.39 2kt9A16 LYS 13 HG3 -0.02 -0.04 -0.26 -0.04 1.46 1.10 2kt9A16 LYS 13 HD2 0.03 0.02 -0.14 -0.04 1.69 1.56 2kt9A16 LYS 13 HD3 0.01 -0.02 -0.14 -0.04 1.68 1.48 2kt9A16 LYS 13 HE2 -0.06 -0.04 -0.32 -0.04 2.99 2.53 2kt9A16 LYS 13 HE3 -0.07 -0.02 -0.20 -0.04 2.99 2.65 2kt9A16 VAL 14 H -0.20 0.72 0.20 -0.55 8.24 8.40 2kt9A16 VAL 14 HA -0.07 0.23 1.10 -0.75 4.13 4.64 2kt9A16 VAL 14 HB -1.00 -0.03 0.04 -0.04 2.12 1.09 2kt9A16 VAL 14 HG13 0.26 0.00 -0.20 -0.04 0.97 0.99 2kt9A16 VAL 14 HG23 -0.34 -0.01 -0.24 -0.04 0.95 0.32 2kt9A16 LEU 15 H 0.04 0.52 0.14 -0.55 8.37 8.53 2kt9A16 LEU 15 HA 0.15 0.25 0.83 -0.75 4.35 4.83 2kt9A16 LEU 15 HB2 0.04 -0.03 -0.01 -0.04 1.64 1.61 2kt9A16 LEU 15 HB3 -0.07 -0.13 0.15 -0.04 1.64 1.54 2kt9A16 LEU 15 HG -0.04 0.04 -0.05 -0.04 1.64 1.55 2kt9A16 LEU 15 HD13 -0.53 -0.02 -0.10 -0.04 0.93 0.23 2kt9A16 LEU 15 HD23 0.04 0.03 -0.21 -0.04 0.89 0.71 2kt9A16 TRP 16 H 0.40 0.33 0.21 -0.55 7.97 8.36 2kt9A16 TRP 16 HA 0.18 0.10 0.67 -0.75 4.62 4.81 2kt9A16 TRP 16 HB2 0.40 -0.01 0.01 -0.04 3.23 3.59 2kt9A16 TRP 16 HB3 0.21 -0.09 0.07 -0.04 3.23 3.38 2kt9A16 TRP 16 HD1 0.16 -0.07 -0.27 -0.04 7.22 7.01 2kt9A16 TRP 16 HE1 0.16 0.09 -0.12 -0.04 10.20 10.29 2kt9A16 TRP 16 HE3 0.55 -0.05 -0.10 -0.04 7.59 7.94 2kt9A16 TRP 16 HZ2 0.17 0.04 -0.04 -0.04 7.44 7.57 2kt9A16 TRP 16 HZ3 0.58 -0.01 -0.04 -0.04 7.13 7.62 2kt9A16 TRP 16 HH2 0.43 -0.02 -0.05 -0.04 7.19 7.51 2kt9A16 LEU 17 H -0.17 0.44 0.24 -0.55 8.37 8.33 2kt9A16 LEU 17 HA 0.13 0.12 0.77 -0.75 4.35 4.61 2kt9A16 LEU 17 HB2 0.01 0.20 -0.07 -0.04 1.64 1.74 2kt9A16 LEU 17 HB3 0.06 -0.21 0.12 -0.04 1.64 1.57 2kt9A16 LEU 17 HG 0.05 0.06 -0.32 -0.04 1.64 1.39 2kt9A16 LEU 17 HD13 0.11 -0.02 -0.12 -0.04 0.93 0.86 2kt9A16 LEU 17 HD23 0.07 0.01 -0.13 -0.04 0.89 0.81 2kt9A16 ASP 18 H 0.08 0.06 0.11 -0.55 8.40 8.10 2kt9A16 ASP 18 HA 0.12 0.10 0.39 -0.75 4.63 4.48 2kt9A16 ASP 18 HB2 0.07 0.02 0.16 -0.04 2.71 2.91 2kt9A16 ASP 18 HB3 0.05 -0.15 0.18 -0.04 2.70 2.74 2kt9A16 GLN 19 H 0.06 -0.11 -0.02 -0.55 8.47 7.86 2kt9A16 GLN 19 HA 0.07 0.28 0.91 -0.75 4.36 4.87 2kt9A16 GLN 19 HB2 0.06 -0.13 0.13 -0.04 2.15 2.18 2kt9A16 GLN 19 HB3 0.09 0.04 0.00 -0.04 2.02 2.11 2kt9A16 GLN 19 HG2 0.01 0.10 -0.03 -0.04 2.40 2.45 2kt9A16 GLN 19 HG3 0.03 -0.08 -0.14 -0.04 2.39 2.16 2kt9A16 GLN 19 HE21 0.02 -0.05 0.00 -0.04 6.97 6.90 2kt9A16 GLN 19 HE22 0.00 0.01 -0.00 -0.04 7.69 7.66 2kt9A16 ASN 20 H 0.08 -0.13 0.07 -0.55 8.53 8.00 2kt9A16 ASN 20 HA 0.07 0.18 0.43 -0.75 4.76 4.69 2kt9A16 ASN 20 HB2 0.03 -0.08 0.03 -0.04 2.88 2.82 2kt9A16 ASN 20 HB3 -0.03 0.05 0.14 -0.04 2.79 2.91 2kt9A16 ASN 20 HD21 0.03 -0.10 0.08 -0.04 7.03 7.00 2kt9A16 ASN 20 HD22 0.01 0.06 0.02 -0.04 7.74 7.79 2kt9A16 VAL 21 H -0.34 0.54 0.38 -0.55 8.24 8.26 2kt9A16 VAL 21 HA -0.25 0.18 0.90 -0.75 4.13 4.20 2kt9A16 VAL 21 HB -1.05 0.13 -0.11 -0.04 2.12 1.04 2kt9A16 VAL 21 HG13 -1.12 -0.02 0.02 -0.04 0.97 -0.19 2kt9A16 VAL 21 HG23 -0.16 -0.01 -0.14 -0.04 0.95 0.60 2kt9A16 ALA 22 H -0.09 0.71 0.34 -0.55 8.40 8.81 2kt9A16 ALA 22 HA -0.16 0.32 1.09 -0.75 4.34 4.83 2kt9A16 ALA 22 HB3 -0.52 -0.04 -0.10 -0.04 1.41 0.72 2kt9A16 ILE 23 H -0.06 0.45 0.35 -0.55 8.25 8.44 2kt9A16 ILE 23 HA -0.03 0.29 1.14 -0.75 4.18 4.82 2kt9A16 ILE 23 HB -0.01 0.04 0.08 -0.04 1.89 1.96 2kt9A16 ILE 23 HG12 0.05 0.05 0.09 -0.04 1.49 1.64 2kt9A16 ILE 23 HG13 0.21 -0.02 0.03 -0.04 1.21 1.39 2kt9A16 ILE 23 HG23 -0.07 -0.00 -0.15 -0.04 0.93 0.67 2kt9A16 ILE 23 HD13 -0.01 -0.01 -0.20 -0.04 0.88 0.62 2kt9A16 ALA 24 H -0.06 0.74 0.37 -0.55 8.40 8.91 2kt9A16 ALA 24 HA -0.12 0.14 0.56 -0.75 4.34 4.17 2kt9A16 ALA 24 HB3 -0.43 0.03 -0.21 -0.04 1.41 0.76 2kt9A16 VAL 25 H -0.08 0.16 0.20 -0.55 8.24 7.97 2kt9A16 VAL 25 HA -0.02 0.34 1.18 -0.75 4.13 4.87 2kt9A16 VAL 25 HB -0.02 -0.05 0.06 -0.04 2.12 2.07 2kt9A16 VAL 25 HG13 0.05 0.03 -0.14 -0.04 0.97 0.87 2kt9A16 VAL 25 HG23 -0.05 -0.01 -0.17 -0.04 0.95 0.69 2kt9A16 ASP 26 H 0.03 0.67 0.38 -0.55 8.40 8.94 2kt9A16 ASP 26 HA 0.03 0.01 1.08 -0.75 4.63 5.00 2kt9A16 ASP 26 HB2 0.02 0.00 0.06 -0.04 2.71 2.75 2kt9A16 ASP 26 HB3 0.02 0.02 -0.09 -0.04 2.70 2.61 2kt9A16 GLN 27 H 0.08 0.76 0.35 -0.55 8.47 9.11 2kt9A16 GLN 27 HA -0.06 0.28 1.02 -0.75 4.36 4.84 2kt9A16 GLN 27 HB2 0.25 0.04 -0.05 -0.04 2.15 2.36 2kt9A16 GLN 27 HB3 0.35 -0.02 0.00 -0.04 2.02 2.31 2kt9A16 GLN 27 HG2 0.14 0.24 0.07 -0.04 2.40 2.81 2kt9A16 GLN 27 HG3 0.10 -0.12 0.01 -0.04 2.39 2.33 2kt9A16 GLN 27 HE21 0.04 -0.05 -0.11 -0.04 6.97 6.80 2kt9A16 GLN 27 HE22 -0.06 0.01 -0.06 -0.04 7.69 7.54 2kt9A16 ILE 28 H -0.18 0.83 0.19 -0.55 8.25 8.54 2kt9A16 ILE 28 HA -0.02 0.14 0.84 -0.75 4.18 4.39 2kt9A16 ILE 28 HB -0.08 -0.18 0.31 -0.04 1.89 1.90 2kt9A16 ILE 28 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 2kt9A16 ILE 28 HG13 -0.05 0.04 -0.21 -0.04 1.21 0.94 2kt9A16 ILE 28 HG23 -0.01 0.02 -0.03 -0.04 0.93 0.86 2kt9A16 ILE 28 HD13 0.00 -0.01 -0.07 -0.04 0.88 0.76 2kt9A16 VAL 29 H -0.02 0.27 0.22 -0.55 8.24 8.17 2kt9A16 VAL 29 HA -0.05 0.09 0.50 -0.75 4.13 3.92 2kt9A16 VAL 29 HB -0.02 -0.04 -0.15 -0.04 2.12 1.87 2kt9A16 VAL 29 HG13 -0.05 -0.02 0.01 -0.04 0.97 0.87 2kt9A16 VAL 29 HG23 -0.02 0.07 -0.10 -0.04 0.95 0.86 2kt9A16 GLY 30 H -0.04 0.16 0.11 -0.55 8.43 8.11 2kt9A16 GLY 30 HA2 -0.02 0.12 0.41 -0.51 4.01 4.01 2kt9A16 GLY 30 HA3 -0.02 0.03 0.32 -0.51 4.01 3.83 2kt9A16 LYS 31 H -0.02 -0.05 -0.69 -0.55 8.42 7.10 2kt9A16 LYS 31 HA -0.01 0.20 0.73 -0.75 4.32 4.48 2kt9A16 LYS 31 HB2 -0.02 -0.02 -0.09 -0.04 1.87 1.70 2kt9A16 LYS 31 HB3 -0.01 0.03 0.09 -0.04 1.79 1.85 2kt9A16 LYS 31 HG2 -0.02 0.07 -0.10 -0.04 1.46 1.37 2kt9A16 LYS 31 HG3 -0.03 -0.11 -0.14 -0.04 1.46 1.15 2kt9A16 LYS 31 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 2kt9A16 LYS 31 HD3 -0.02 0.00 -0.04 -0.04 1.68 1.58 2kt9A16 LYS 31 HE2 -0.03 0.01 -0.04 -0.04 2.99 2.90 2kt9A16 LYS 31 HE3 -0.03 -0.05 -0.06 -0.04 2.99 2.81 2kt9A16 GLY 32 H -0.01 0.60 -0.27 -0.55 8.43 8.20 2kt9A16 GLY 32 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 2kt9A16 GLY 32 HA3 -0.00 0.14 0.86 -0.51 4.01 4.50 2kt9A16 THR 33 H 0.00 0.23 0.13 -0.55 8.28 8.09 2kt9A16 THR 33 HA -0.00 0.22 1.02 -0.75 4.39 4.88 2kt9A16 THR 33 HB 0.01 -0.02 -0.08 -0.04 4.32 4.18 2kt9A16 THR 33 HG23 0.01 -0.00 -0.20 -0.04 1.22 0.98 2kt9A16 SER 34 H 0.02 0.57 0.28 -0.55 8.46 8.78 2kt9A16 SER 34 HA 0.01 0.19 0.77 -0.75 4.49 4.70 2kt9A16 SER 34 HB2 0.03 -0.03 0.02 -0.04 3.95 3.93 2kt9A16 SER 34 HB3 0.01 0.08 0.00 -0.04 3.93 3.98 2kt9A16 PRO 35 HA -0.03 0.00 0.46 -0.51 4.44 4.37 2kt9A16 PRO 35 HB2 -0.03 0.03 0.10 -0.04 2.28 2.33 2kt9A16 PRO 35 HB3 -0.09 0.08 0.06 -0.04 2.02 2.02 2kt9A16 PRO 35 HG2 -0.02 0.04 0.07 -0.04 2.03 2.08 2kt9A16 PRO 35 HG3 -0.02 0.03 0.04 -0.04 2.03 2.04 2kt9A16 PRO 35 HD2 0.00 0.12 0.18 -0.04 3.68 3.94 2kt9A16 PRO 35 HD3 0.00 0.16 0.17 -0.04 3.65 3.93 2kt9A16 LEU 36 H 0.02 0.37 0.62 -0.55 8.37 8.83 2kt9A16 LEU 36 HA 0.12 0.10 0.65 -0.75 4.35 4.48 2kt9A16 LEU 36 HB2 0.18 -0.08 -0.05 -0.04 1.64 1.65 2kt9A16 LEU 36 HB3 0.06 0.08 -0.05 -0.04 1.64 1.70 2kt9A16 LEU 36 HG 0.02 0.00 -0.23 -0.04 1.64 1.39 2kt9A16 LEU 36 HD13 0.27 0.00 -0.00 -0.04 0.93 1.15 2kt9A16 LEU 36 HD23 -0.02 -0.01 -0.14 -0.04 0.89 0.69 2kt9A16 THR 37 H -0.05 0.34 0.29 -0.55 8.28 8.31 2kt9A16 THR 37 HA -0.03 0.21 0.88 -0.75 4.39 4.70 2kt9A16 THR 37 HB 0.11 0.01 0.17 -0.04 4.32 4.57 2kt9A16 THR 37 HG23 0.05 0.01 -0.11 -0.04 1.22 1.13 2kt9A16 SER 38 H -0.31 0.10 0.11 -0.55 8.46 7.82 2kt9A16 SER 38 HA -0.39 0.18 0.71 -0.75 4.49 4.24 2kt9A16 SER 38 HB2 -0.18 0.05 0.05 -0.04 3.95 3.83 2kt9A16 SER 38 HB3 -0.40 0.01 0.00 -0.04 3.93 3.51 2kt9A16 TYR 39 H -0.22 0.12 0.09 -0.55 8.29 7.72 2kt9A16 TYR 39 HA -0.41 0.27 0.55 -0.75 4.56 4.22 2kt9A16 TYR 39 HB2 -0.25 -0.02 0.14 -0.04 3.06 2.89 2kt9A16 TYR 39 HB3 -0.69 -0.02 -0.08 -0.04 2.98 2.15 2kt9A16 TYR 39 HD2 -0.15 -0.01 -0.11 -0.04 7.15 6.83 2kt9A16 TYR 39 HE2 -0.05 0.01 -0.11 -0.04 6.85 6.66 2kt9A16 PHE 40 H -0.29 0.73 0.38 -0.55 8.34 8.61 2kt9A16 PHE 40 HA 0.01 0.10 0.77 -0.75 4.62 4.75 2kt9A16 PHE 40 HB2 -0.07 -0.03 0.22 -0.04 3.15 3.23 2kt9A16 PHE 40 HB3 0.00 -0.06 0.03 -0.04 3.06 2.99 2kt9A16 PHE 40 HD2 -0.05 0.01 -0.03 -0.04 7.28 7.17 2kt9A16 PHE 40 HE2 -0.07 -0.02 -0.04 -0.04 7.38 7.20 2kt9A16 PHE 40 HZ -0.08 -0.00 -0.02 -0.04 7.32 7.17 2kt9A16 PHE 41 H 0.33 0.18 0.14 -0.55 8.34 8.44 2kt9A16 PHE 41 HA 0.04 0.19 0.68 -0.75 4.62 4.77 2kt9A16 PHE 41 HB2 0.02 -0.00 0.10 -0.04 3.15 3.23 2kt9A16 PHE 41 HB3 -0.03 -0.01 -0.04 -0.04 3.06 2.95 2kt9A16 PHE 41 HD2 -0.02 0.01 -0.04 -0.04 7.28 7.20 2kt9A16 PHE 41 HE2 -0.05 0.01 -0.05 -0.04 7.38 7.25 2kt9A16 PHE 41 HZ -0.12 -0.02 -0.05 -0.04 7.32 7.09 2kt9A16 TRP 42 H 0.10 0.87 0.52 -0.55 7.97 8.91 2kt9A16 TRP 42 HA -0.07 0.10 1.04 -0.75 4.62 4.94 2kt9A16 TRP 42 HB2 -0.11 -0.13 0.09 -0.04 3.23 3.04 2kt9A16 TRP 42 HB3 -0.31 0.14 0.19 -0.04 3.23 3.21 2kt9A16 TRP 42 HD1 -1.15 0.02 -0.08 -0.04 7.22 5.98 2kt9A16 TRP 42 HE1 0.13 0.08 -0.03 -0.04 10.20 10.34 2kt9A16 TRP 42 HE3 -0.01 0.07 0.19 -0.04 7.59 7.79 2kt9A16 TRP 42 HZ2 0.14 0.04 -0.02 -0.04 7.44 7.57 2kt9A16 TRP 42 HZ3 0.03 -0.03 0.01 -0.04 7.13 7.09 2kt9A16 TRP 42 HH2 0.05 0.02 0.00 -0.04 7.19 7.22 2kt9A16 PRO 43 HA -1.06 0.08 0.40 -0.51 4.44 3.35 2kt9A16 PRO 43 HB2 -0.73 0.05 0.14 -0.04 2.28 1.70 2kt9A16 PRO 43 HB3 -1.92 0.04 0.11 -0.04 2.02 0.20 2kt9A16 PRO 43 HG2 -0.28 0.04 -0.04 -0.04 2.03 1.72 2kt9A16 PRO 43 HG3 -0.22 0.08 0.05 -0.04 2.03 1.90 2kt9A16 PRO 43 HD2 -0.23 0.04 0.16 -0.04 3.68 3.61 2kt9A16 PRO 43 HD3 -0.51 0.18 0.34 -0.04 3.65 3.62 2kt9A16 ARG 44 H -0.11 0.06 -0.27 -0.55 8.46 7.58 2kt9A16 ARG 44 HA -0.07 0.08 0.39 -0.75 4.34 3.99 2kt9A16 ARG 44 HB2 0.07 -0.03 -0.09 -0.04 1.90 1.80 2kt9A16 ARG 44 HB3 -0.02 0.02 0.02 -0.04 1.80 1.77 2kt9A16 ARG 44 HG2 -0.07 -0.03 -0.08 -0.04 1.67 1.45 2kt9A16 ARG 44 HG3 -0.10 -0.01 -0.04 -0.04 1.67 1.48 2kt9A16 ARG 44 HD2 -0.07 0.01 0.02 -0.04 3.22 3.13 2kt9A16 ARG 44 HD3 -0.07 0.03 -0.00 -0.04 3.22 3.14 2kt9A16 ALA 45 H 0.10 0.31 -0.08 -0.55 8.40 8.19 2kt9A16 ALA 45 HA 0.09 0.13 0.36 -0.75 4.34 4.17 2kt9A16 ALA 45 HB3 0.13 0.01 -0.01 -0.04 1.41 1.51 2kt9A16 ASP 46 H 0.13 0.21 0.06 -0.55 8.40 8.25 2kt9A16 ASP 46 HA 0.39 0.12 0.60 -0.75 4.63 4.98 2kt9A16 ASP 46 HB2 0.09 0.05 0.20 -0.04 2.71 3.01 2kt9A16 ASP 46 HB3 0.13 -0.12 0.15 -0.04 2.70 2.83 2kt9A16 ALA 47 H 0.35 0.57 0.18 -0.55 8.40 8.95 2kt9A16 ALA 47 HA 0.07 0.03 0.15 -0.75 4.34 3.84 2kt9A16 ALA 47 HB3 0.11 0.04 -0.12 -0.04 1.41 1.40 2kt9A16 TRP 48 H 0.04 0.13 -0.17 -0.55 7.97 7.41 2kt9A16 TRP 48 HA -0.23 0.11 0.39 -0.75 4.62 4.15 2kt9A16 TRP 48 HB2 -0.32 0.04 0.05 -0.04 3.23 2.96 2kt9A16 TRP 48 HB3 -0.23 -0.01 0.03 -0.04 3.23 2.98 2kt9A16 TRP 48 HD1 -0.19 -0.02 0.01 -0.04 7.22 6.98 2kt9A16 TRP 48 HE1 -0.13 0.15 0.08 -0.04 10.20 10.27 2kt9A16 TRP 48 HE3 -0.12 -0.05 -0.14 -0.04 7.59 7.24 2kt9A16 TRP 48 HZ2 -0.09 0.02 -0.07 -0.04 7.44 7.26 2kt9A16 TRP 48 HZ3 -0.07 0.02 -0.05 -0.04 7.13 6.98 2kt9A16 TRP 48 HH2 -0.07 0.02 -0.04 -0.04 7.19 7.06 2kt9A16 GLN 49 H 0.08 0.06 -0.23 -0.55 8.47 7.83 2kt9A16 GLN 49 HA -0.33 0.08 0.44 -0.75 4.36 3.80 2kt9A16 GLN 49 HB2 0.07 -0.01 0.09 -0.04 2.15 2.26 2kt9A16 GLN 49 HB3 -0.01 0.08 0.12 -0.04 2.02 2.17 2kt9A16 GLN 49 HG2 -0.01 0.01 -0.01 -0.04 2.40 2.36 2kt9A16 GLN 49 HG3 -0.10 0.02 -0.19 -0.04 2.39 2.09 2kt9A16 GLN 49 HE21 -0.10 0.03 -0.00 -0.04 6.97 6.85 2kt9A16 GLN 49 HE22 -0.10 0.01 -0.01 -0.04 7.69 7.55 2kt9A16 GLN 50 H -0.22 0.58 -0.16 -0.55 8.47 8.12 2kt9A16 GLN 50 HA -0.28 0.06 0.44 -0.75 4.36 3.82 2kt9A16 GLN 50 HB2 -0.61 0.06 0.06 -0.04 2.15 1.62 2kt9A16 GLN 50 HB3 -0.52 -0.01 -0.02 -0.04 2.02 1.43 2kt9A16 GLN 50 HG2 -0.06 -0.00 -0.02 -0.04 2.40 2.28 2kt9A16 GLN 50 HG3 -0.06 0.16 -0.03 -0.04 2.39 2.42 2kt9A16 GLN 50 HE21 0.15 0.02 -0.05 -0.04 6.97 7.04 2kt9A16 GLN 50 HE22 0.07 0.02 -0.04 -0.04 7.69 7.70 2kt9A16 LEU 51 H -0.66 0.55 -0.14 -0.55 8.37 7.57 2kt9A16 LEU 51 HA -0.69 0.02 0.42 -0.75 4.35 3.35 2kt9A16 LEU 51 HB2 -0.36 0.05 0.10 -0.04 1.64 1.39 2kt9A16 LEU 51 HB3 -0.42 0.04 0.18 -0.04 1.64 1.40 2kt9A16 LEU 51 HG -0.26 -0.00 -0.27 -0.04 1.64 1.07 2kt9A16 LEU 51 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2kt9A16 LEU 51 HD23 -0.07 -0.01 -0.10 -0.04 0.89 0.67 2kt9A16 LYS 52 H -0.65 0.65 -0.04 -0.55 8.42 7.82 2kt9A16 LYS 52 HA -0.45 0.02 0.38 -0.75 4.32 3.52 2kt9A16 LYS 52 HB2 -0.59 -0.02 0.02 -0.04 1.87 1.24 2kt9A16 LYS 52 HB3 -1.16 0.03 0.11 -0.04 1.79 0.73 2kt9A16 LYS 52 HG2 -0.65 0.13 0.23 -0.04 1.46 1.13 2kt9A16 LYS 52 HG3 -0.44 0.02 -0.10 -0.04 1.46 0.89 2kt9A16 LYS 52 HD2 -1.84 -0.03 -0.08 -0.04 1.69 -0.30 2kt9A16 LYS 52 HD3 -0.49 -0.04 -0.00 -0.04 1.68 1.11 2kt9A16 LYS 52 HE2 -0.62 -0.01 -0.05 -0.04 2.99 2.27 2kt9A16 LYS 52 HE3 -0.42 -0.02 -0.04 -0.04 2.99 2.47 2kt9A16 ASP 53 H -0.37 0.43 -0.32 -0.55 8.40 7.59 2kt9A16 ASP 53 HA -0.20 0.02 0.34 -0.75 4.63 4.04 2kt9A16 ASP 53 HB2 -0.20 0.12 0.14 -0.04 2.71 2.73 2kt9A16 ASP 53 HB3 -0.19 0.09 0.11 -0.04 2.70 2.66 2kt9A16 GLU 54 H -0.25 0.44 -0.26 -0.55 8.60 7.99 2kt9A16 GLU 54 HA -0.07 0.03 0.53 -0.75 4.29 4.02 2kt9A16 GLU 54 HB2 -0.13 0.20 0.24 -0.04 2.09 2.35 2kt9A16 GLU 54 HB3 -0.04 -0.03 -0.02 -0.04 1.99 1.86 2kt9A16 GLU 54 HG2 0.02 0.05 0.07 -0.04 2.34 2.43 2kt9A16 GLU 54 HG3 0.32 -0.09 0.05 -0.04 2.34 2.58 2kt9A16 LEU 55 H -0.24 0.50 -0.06 -0.55 8.37 8.02 2kt9A16 LEU 55 HA -0.31 0.01 0.39 -0.75 4.35 3.69 2kt9A16 LEU 55 HB2 -0.30 0.09 0.11 -0.04 1.64 1.50 2kt9A16 LEU 55 HB3 -0.35 -0.05 0.03 -0.04 1.64 1.22 2kt9A16 LEU 55 HG -0.26 0.17 0.03 -0.04 1.64 1.54 2kt9A16 LEU 55 HD13 -0.28 -0.04 -0.06 -0.04 0.93 0.51 2kt9A16 LEU 55 HD23 -0.40 -0.02 -0.05 -0.04 0.89 0.37 2kt9A16 GLU 56 H -0.23 0.53 -0.26 -0.55 8.60 8.10 2kt9A16 GLU 56 HA -0.23 0.07 0.49 -0.75 4.29 3.86 2kt9A16 GLU 56 HB2 -0.17 0.06 0.08 -0.04 2.09 2.02 2kt9A16 GLU 56 HB3 -0.17 -0.06 -0.01 -0.04 1.99 1.72 2kt9A16 GLU 56 HG2 -0.20 -0.05 -0.05 -0.04 2.34 2.00 2kt9A16 GLU 56 HG3 -0.24 0.25 -0.02 -0.04 2.34 2.28 2kt9A16 ALA 57 H -0.12 0.44 -0.20 -0.55 8.40 7.97 2kt9A16 ALA 57 HA 0.06 0.01 0.50 -0.75 4.34 4.16 2kt9A16 ALA 57 HB3 -0.01 -0.00 0.14 -0.04 1.41 1.50 2kt9A16 LYS 58 H -0.10 0.42 -0.31 -0.55 8.42 7.87 2kt9A16 LYS 58 HA 0.13 0.05 0.78 -0.75 4.32 4.52 2kt9A16 LYS 58 HB2 -0.34 0.04 0.22 -0.04 1.87 1.75 2kt9A16 LYS 58 HB3 -0.27 -0.12 0.08 -0.04 1.79 1.45 2kt9A16 LYS 58 HG2 0.09 -0.04 -0.01 -0.04 1.46 1.46 2kt9A16 LYS 58 HG3 -0.05 0.34 0.06 -0.04 1.46 1.77 2kt9A16 LYS 58 HD2 -0.20 -0.06 -0.09 -0.04 1.69 1.29 2kt9A16 LYS 58 HD3 0.06 -0.03 -0.02 -0.04 1.68 1.65 2kt9A16 LYS 58 HE2 -0.02 -0.08 -0.11 -0.04 2.99 2.73 2kt9A16 LYS 58 HE3 0.01 0.04 -0.11 -0.04 2.99 2.89 2kt9A16 HIS 59 H 0.33 0.25 0.09 -0.55 8.41 8.53 2kt9A16 HIS 59 HA -0.05 0.20 0.19 -0.75 4.63 4.22 2kt9A16 HIS 59 HB2 0.07 -0.05 0.08 -0.04 3.26 3.33 2kt9A16 HIS 59 HB3 0.04 -0.03 0.11 -0.04 3.20 3.27 2kt9A16 HIS 59 HD2 0.00 -0.06 0.03 -0.04 6.97 6.91 2kt9A16 HIS 59 HE1 -0.02 -0.03 0.05 -0.04 7.75 7.70 2kt9A16 TRP 60 H 0.27 0.01 -0.48 -0.55 7.97 7.22 2kt9A16 TRP 60 HA 0.05 0.16 0.75 -0.75 4.62 4.82 2kt9A16 TRP 60 HB2 0.04 -0.01 0.10 -0.04 3.23 3.32 2kt9A16 TRP 60 HB3 0.04 -0.02 0.03 -0.04 3.23 3.24 2kt9A16 TRP 60 HD1 0.04 -0.05 -0.03 -0.04 7.22 7.14 2kt9A16 TRP 60 HE1 0.04 0.02 -0.02 -0.04 10.20 10.20 2kt9A16 TRP 60 HE3 0.07 -0.01 -0.07 -0.04 7.59 7.54 2kt9A16 TRP 60 HZ2 0.09 0.02 -0.04 -0.04 7.44 7.47 2kt9A16 TRP 60 HZ3 -0.09 0.02 -0.03 -0.04 7.13 7.00 2kt9A16 TRP 60 HH2 0.04 -0.04 -0.07 -0.04 7.19 7.09 2kt9A16 ILE 61 H -0.47 0.46 -0.12 -0.55 8.25 7.56 2kt9A16 ILE 61 HA -0.36 -0.01 0.72 -0.75 4.18 3.77 2kt9A16 ILE 61 HB -0.51 0.46 0.26 -0.04 1.89 2.05 2kt9A16 ILE 61 HG12 -0.80 -0.04 0.04 -0.04 1.49 0.65 2kt9A16 ILE 61 HG13 -1.42 -0.06 0.02 -0.04 1.21 -0.30 2kt9A16 ILE 61 HG23 -0.55 -0.05 -0.11 -0.04 0.93 0.18 2kt9A16 ILE 61 HD13 -1.63 -0.01 -0.08 -0.04 0.88 -0.88 2kt9A16 ALA 62 H -0.09 0.04 0.15 -0.55 8.40 7.95 2kt9A16 ALA 62 HA -0.05 0.25 0.48 -0.75 4.34 4.26 2kt9A16 ALA 62 HB3 0.02 -0.03 0.12 -0.04 1.41 1.48 2kt9A16 GLU 63 H -0.05 0.18 0.17 -0.55 8.60 8.35 2kt9A16 GLU 63 HA -0.10 0.18 0.46 -0.75 4.29 4.08 2kt9A16 GLU 63 HB2 -0.06 0.10 0.12 -0.04 2.09 2.21 2kt9A16 GLU 63 HB3 -0.03 -0.05 0.15 -0.04 1.99 2.02 2kt9A16 GLU 63 HG2 -0.04 -0.03 -0.19 -0.04 2.34 2.05 2kt9A16 GLU 63 HG3 -0.06 0.03 0.03 -0.04 2.34 2.29 2kt9A16 ALA 64 H -0.02 0.10 -0.00 -0.55 8.40 7.93 2kt9A16 ALA 64 HA -0.01 0.11 0.33 -0.75 4.34 4.01 2kt9A16 ALA 64 HB3 0.02 0.03 0.08 -0.04 1.41 1.50 2kt9A16 ASP 65 H -0.01 0.06 -0.23 -0.55 8.40 7.68 2kt9A16 ASP 65 HA 0.02 0.10 0.45 -0.75 4.63 4.45 2kt9A16 ASP 65 HB2 0.09 0.04 -0.01 -0.04 2.71 2.79 2kt9A16 ASP 65 HB3 0.16 0.04 0.08 -0.04 2.70 2.94 2kt9A16 ARG 66 H -0.18 0.36 -0.20 -0.55 8.46 7.89 2kt9A16 ARG 66 HA -0.29 0.00 0.37 -0.75 4.34 3.68 2kt9A16 ARG 66 HB2 -0.27 -0.05 -0.03 -0.04 1.90 1.51 2kt9A16 ARG 66 HB3 -0.32 0.13 0.03 -0.04 1.80 1.59 2kt9A16 ARG 66 HG2 -0.15 0.07 0.25 -0.04 1.67 1.80 2kt9A16 ARG 66 HG3 -0.15 -0.03 -0.11 -0.04 1.67 1.35 2kt9A16 ARG 66 HD2 -0.15 -0.08 -0.07 -0.04 3.22 2.88 2kt9A16 ARG 66 HD3 -0.21 -0.05 -0.16 -0.04 3.22 2.76 2kt9A16 ILE 67 H -0.09 0.52 -0.24 -0.55 8.25 7.90 2kt9A16 ILE 67 HA -0.03 0.02 0.38 -0.75 4.18 3.79 2kt9A16 ILE 67 HB -0.02 0.10 0.13 -0.04 1.89 2.06 2kt9A16 ILE 67 HG12 -0.06 0.21 0.11 -0.04 1.49 1.70 2kt9A16 ILE 67 HG13 -0.03 -0.05 -0.01 -0.04 1.21 1.08 2kt9A16 ILE 67 HG23 0.01 -0.02 -0.11 -0.04 0.93 0.77 2kt9A16 ILE 67 HD13 -0.03 -0.02 -0.03 -0.04 0.88 0.76 2kt9A16 ASN 68 H -0.02 0.45 -0.14 -0.55 8.53 8.27 2kt9A16 ASN 68 HA 0.01 0.01 0.41 -0.75 4.76 4.43 2kt9A16 ASN 68 HB2 0.01 0.06 0.17 -0.04 2.88 3.08 2kt9A16 ASN 68 HB3 0.01 0.10 0.25 -0.04 2.79 3.11 2kt9A16 ASN 68 HD21 0.04 0.01 0.04 -0.04 7.03 7.07 2kt9A16 ASN 68 HD22 0.04 0.00 -0.02 -0.04 7.74 7.72 2kt9A16 VAL 69 H -0.04 0.61 -0.06 -0.55 8.24 8.20 2kt9A16 VAL 69 HA -0.01 -0.01 0.31 -0.75 4.13 3.67 2kt9A16 VAL 69 HB -0.05 -0.07 -0.01 -0.04 2.12 1.95 2kt9A16 VAL 69 HG13 -0.00 0.02 -0.03 -0.04 0.97 0.92 2kt9A16 VAL 69 HG23 -0.15 0.06 -0.01 -0.04 0.95 0.81 2kt9A16 LEU 70 H -0.02 0.48 -0.36 -0.55 8.37 7.92 2kt9A16 LEU 70 HA 0.15 -0.02 0.51 -0.75 4.35 4.24 2kt9A16 LEU 70 HB2 0.07 0.16 0.16 -0.04 1.64 2.00 2kt9A16 LEU 70 HB3 0.38 -0.09 0.02 -0.04 1.64 1.91 2kt9A16 LEU 70 HG -0.17 0.27 0.05 -0.04 1.64 1.75 2kt9A16 LEU 70 HD13 -0.31 -0.03 -0.08 -0.04 0.93 0.47 2kt9A16 LEU 70 HD23 -0.51 -0.03 -0.06 -0.04 0.89 0.24 2kt9A16 ASN 71 H 0.07 0.63 -0.07 -0.55 8.53 8.62 2kt9A16 ASN 71 HA 0.03 0.02 0.52 -0.75 4.76 4.56 2kt9A16 ASN 71 HB2 0.03 0.12 0.24 -0.04 2.88 3.22 2kt9A16 ASN 71 HB3 0.02 -0.05 0.04 -0.04 2.79 2.76 2kt9A16 ASN 71 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 2kt9A16 ASN 71 HD22 0.03 -0.06 -0.09 -0.04 7.74 7.58 2kt9A16 GLN 72 H 0.01 0.63 0.05 -0.55 8.47 8.62 2kt9A16 GLN 72 HA -0.02 0.04 0.38 -0.75 4.36 4.01 2kt9A16 GLN 72 HB2 -0.03 -0.01 0.02 -0.04 2.15 2.09 2kt9A16 GLN 72 HB3 0.02 0.02 0.08 -0.04 2.02 2.11 2kt9A16 GLN 72 HG2 -0.01 0.12 0.14 -0.04 2.40 2.61 2kt9A16 GLN 72 HG3 -0.05 0.03 -0.08 -0.04 2.39 2.24 2kt9A16 GLN 72 HE21 0.03 0.02 -0.04 -0.04 6.97 6.94 2kt9A16 GLN 72 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 2kt9A16 ALA 73 H -0.02 0.45 -0.35 -0.55 8.40 7.93 2kt9A16 ALA 73 HA -0.13 0.02 0.46 -0.75 4.34 3.95 2kt9A16 ALA 73 HB3 0.06 0.03 0.09 -0.04 1.41 1.54 2kt9A16 THR 74 H -0.05 0.59 -0.15 -0.55 8.28 8.12 2kt9A16 THR 74 HA -0.40 -0.07 0.43 -0.75 4.39 3.59 2kt9A16 THR 74 HB -0.24 0.19 0.20 -0.04 4.32 4.43 2kt9A16 THR 74 HG23 -0.45 -0.03 -0.05 -0.04 1.22 0.65 2kt9A16 GLU 75 H -0.10 0.55 -0.24 -0.55 8.60 8.26 2kt9A16 GLU 75 HA 0.05 0.00 0.41 -0.75 4.29 4.00 2kt9A16 GLU 75 HB2 -0.08 0.18 0.15 -0.04 2.09 2.30 2kt9A16 GLU 75 HB3 0.32 -0.01 0.01 -0.04 1.99 2.27 2kt9A16 GLU 75 HG2 0.07 -0.05 0.02 -0.04 2.34 2.34 2kt9A16 GLU 75 HG3 0.00 0.24 0.04 -0.04 2.34 2.58 2kt9A16 VAL 76 H -0.30 0.49 -0.18 -0.55 8.24 7.70 2kt9A16 VAL 76 HA 0.04 0.03 0.44 -0.75 4.13 3.89 2kt9A16 VAL 76 HB -0.13 0.10 0.13 -0.04 2.12 2.18 2kt9A16 VAL 76 HG13 0.37 -0.02 -0.11 -0.04 0.97 1.17 2kt9A16 VAL 76 HG23 -0.75 0.09 0.03 -0.04 0.95 0.29 2kt9A16 ILE 77 H -0.09 0.59 -0.14 -0.55 8.25 8.06 2kt9A16 ILE 77 HA -0.01 0.02 0.41 -0.75 4.18 3.86 2kt9A16 ILE 77 HB -0.35 0.12 0.18 -0.04 1.89 1.80 2kt9A16 ILE 77 HG12 -0.46 -0.04 -0.03 -0.04 1.49 0.93 2kt9A16 ILE 77 HG13 -0.22 0.31 0.01 -0.04 1.21 1.27 2kt9A16 ILE 77 HG23 -1.06 -0.03 -0.09 -0.04 0.93 -0.29 2kt9A16 ILE 77 HD13 -0.43 -0.04 -0.08 -0.04 0.88 0.29 2kt9A16 ASN 78 H 0.00 0.73 -0.01 -0.55 8.53 8.70 2kt9A16 ASN 78 HA 0.15 -0.01 0.46 -0.75 4.76 4.60 2kt9A16 ASN 78 HB2 0.10 0.11 0.13 -0.04 2.88 3.18 2kt9A16 ASN 78 HB3 0.09 -0.04 0.03 -0.04 2.79 2.83 2kt9A16 ASN 78 HD21 -0.03 -0.00 -0.06 -0.04 7.03 6.89 2kt9A16 ASN 78 HD22 -0.15 -0.07 -0.04 -0.04 7.74 7.44 2kt9A16 PHE 79 H 0.39 0.55 -0.25 -0.55 8.34 8.48 2kt9A16 PHE 79 HA 0.21 -0.00 0.47 -0.75 4.62 4.54 2kt9A16 PHE 79 HB2 0.41 0.08 0.12 -0.04 3.15 3.72 2kt9A16 PHE 79 HB3 0.47 0.11 0.20 -0.04 3.06 3.80 2kt9A16 PHE 79 HD2 0.34 0.01 -0.01 -0.04 7.28 7.57 2kt9A16 PHE 79 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 2kt9A16 PHE 79 HZ -0.02 -0.01 -0.08 -0.04 7.32 7.17 2kt9A16 TRP 80 H 0.63 0.66 -0.07 -0.55 7.97 8.64 2kt9A16 TRP 80 HA 0.23 0.02 0.39 -0.75 4.62 4.51 2kt9A16 TRP 80 HB2 0.19 0.02 0.11 -0.04 3.23 3.51 2kt9A16 TRP 80 HB3 0.19 0.11 0.20 -0.04 3.23 3.69 2kt9A16 TRP 80 HD1 -1.34 -0.03 -0.03 -0.04 7.22 5.77 2kt9A16 TRP 80 HE1 -0.42 0.44 -0.03 -0.04 10.20 10.15 2kt9A16 TRP 80 HE3 0.45 0.05 -0.09 -0.04 7.59 7.96 2kt9A16 TRP 80 HZ2 -0.14 0.06 -0.11 -0.04 7.44 7.21 2kt9A16 TRP 80 HZ3 -0.05 -0.05 -0.04 -0.04 7.13 6.95 2kt9A16 TRP 80 HH2 -0.24 -0.06 -0.02 -0.04 7.19 6.83 2kt9A16 GLN 81 H 0.51 0.51 -0.19 -0.55 8.47 8.76 2kt9A16 GLN 81 HA -0.26 0.04 0.49 -0.75 4.36 3.88 2kt9A16 GLN 81 HB2 0.64 -0.01 0.10 -0.04 2.15 2.84 2kt9A16 GLN 81 HB3 0.27 0.09 0.15 -0.04 2.02 2.49 2kt9A16 GLN 81 HG2 0.08 -0.00 -0.18 -0.04 2.40 2.26 2kt9A16 GLN 81 HG3 0.13 -0.02 0.04 -0.04 2.39 2.49 2kt9A16 GLN 81 HE21 0.38 -0.00 -0.00 -0.04 6.97 7.30 2kt9A16 GLN 81 HE22 0.31 -0.03 -0.01 -0.04 7.69 7.92 2kt9A16 ASP 82 H 0.09 0.60 -0.12 -0.55 8.40 8.42 2kt9A16 ASP 82 HA -0.00 -0.01 0.40 -0.75 4.63 4.26 2kt9A16 ASP 82 HB2 0.09 0.14 0.17 -0.04 2.71 3.07 2kt9A16 ASP 82 HB3 0.03 0.07 0.15 -0.04 2.70 2.91 2kt9A16 LEU 83 H -0.20 0.62 -0.21 -0.55 8.37 8.03 2kt9A16 LEU 83 HA -0.15 -0.02 0.58 -0.75 4.35 4.00 2kt9A16 LEU 83 HB2 -0.26 0.20 0.15 -0.04 1.64 1.69 2kt9A16 LEU 83 HB3 -0.16 0.11 0.11 -0.04 1.64 1.66 2kt9A16 LEU 83 HG -0.74 0.37 0.06 -0.04 1.64 1.29 2kt9A16 LEU 83 HD13 -0.30 -0.02 -0.03 -0.04 0.93 0.53 2kt9A16 LEU 83 HD23 -0.32 -0.04 -0.01 -0.04 0.89 0.47 2kt9A16 LYS 84 H -0.34 0.41 -0.18 -0.55 8.42 7.75 2kt9A16 LYS 84 HA -0.25 0.02 0.42 -0.75 4.32 3.75 2kt9A16 LYS 84 HB2 -0.39 0.15 0.21 -0.04 1.87 1.80 2kt9A16 LYS 84 HB3 -0.32 -0.07 0.07 -0.04 1.79 1.42 2kt9A16 LYS 84 HG2 -1.06 0.29 0.14 -0.04 1.46 0.79 2kt9A16 LYS 84 HG3 -1.33 -0.09 0.03 -0.04 1.46 0.03 2kt9A16 LYS 84 HD2 -0.37 -0.07 0.04 -0.04 1.69 1.25 2kt9A16 LYS 84 HD3 -0.38 -0.02 -0.02 -0.04 1.68 1.23 2kt9A16 LYS 84 HE2 -0.62 -0.03 0.03 -0.04 2.99 2.33 2kt9A16 LYS 84 HE3 -0.23 -0.06 0.07 -0.04 2.99 2.73 2kt9A16 ASN 85 H -0.13 0.41 -0.31 -0.55 8.53 7.96 2kt9A16 ASN 85 HA -0.06 0.05 0.60 -0.75 4.76 4.59 2kt9A16 ASN 85 HB2 -0.04 0.19 0.17 -0.04 2.88 3.16 2kt9A16 ASN 85 HB3 -0.03 -0.06 0.05 -0.04 2.79 2.71 2kt9A16 ASN 85 HD21 0.00 -0.01 0.04 -0.04 7.03 7.02 2kt9A16 ASN 85 HD22 0.02 -0.07 -0.10 -0.04 7.74 7.54 2kt9A16 GLN 86 H -0.08 0.38 -0.12 -0.55 8.47 8.10 2kt9A16 GLN 86 HA -0.03 0.09 0.60 -0.75 4.36 4.26 2kt9A16 GLN 86 HB2 -0.06 -0.00 0.17 -0.04 2.15 2.22 2kt9A16 GLN 86 HB3 -0.03 -0.06 0.16 -0.04 2.02 2.05 2kt9A16 GLN 86 HG2 -0.02 -0.04 0.02 -0.04 2.40 2.33 2kt9A16 GLN 86 HG3 -0.03 0.13 0.08 -0.04 2.39 2.53 2kt9A16 GLN 86 HE21 -0.04 0.26 -0.20 -0.04 6.97 6.95 2kt9A16 GLN 86 HE22 0.01 -0.06 -0.07 -0.04 7.69 7.53 2kt9A16 ASN 87 H -0.09 0.16 -0.65 -0.55 8.53 7.41 2kt9A16 ASN 87 HA -0.08 0.03 0.24 -0.75 4.76 4.19 2kt9A16 ASN 87 HB2 -0.04 0.16 -0.04 -0.04 2.88 2.93 2kt9A16 ASN 87 HB3 -0.04 -0.10 0.18 -0.04 2.79 2.79 2kt9A16 ASN 87 HD21 -0.03 -0.06 0.01 -0.04 7.03 6.91 2kt9A16 ASN 87 HD22 -0.03 -0.02 -0.01 -0.04 7.74 7.63 2kt9A16 LYS 88 H -0.08 0.39 -0.34 -0.55 8.42 7.85 2kt9A16 LYS 88 HA -0.02 0.05 0.35 -0.75 4.32 3.94 2kt9A16 LYS 88 HB2 -0.08 -0.04 0.17 -0.04 1.87 1.88 2kt9A16 LYS 88 HB3 -0.03 -0.07 -0.01 -0.04 1.79 1.64 2kt9A16 LYS 88 HG2 -0.02 0.01 -0.03 -0.04 1.46 1.38 2kt9A16 LYS 88 HG3 -0.04 0.08 -0.05 -0.04 1.46 1.41 2kt9A16 LYS 88 HD2 -0.03 -0.01 0.01 -0.04 1.69 1.61 2kt9A16 LYS 88 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.57 2kt9A16 LYS 88 HE2 -0.00 -0.00 -0.01 -0.04 2.99 2.94 2kt9A16 LYS 88 HE3 -0.01 0.03 0.02 -0.04 2.99 2.99 2kt9A16 GLN 89 H -0.01 0.27 0.24 -0.55 8.47 8.43 2kt9A16 GLN 89 HA 0.05 0.15 0.62 -0.75 4.36 4.42 2kt9A16 GLN 89 HB2 0.04 -0.01 0.15 -0.04 2.15 2.29 2kt9A16 GLN 89 HB3 0.02 0.04 0.11 -0.04 2.02 2.15 2kt9A16 GLN 89 HG2 0.00 0.09 0.20 -0.04 2.40 2.65 2kt9A16 GLN 89 HG3 0.02 -0.06 0.17 -0.04 2.39 2.48 2kt9A16 GLN 89 HE21 -0.00 0.11 0.09 -0.04 6.97 7.12 2kt9A16 GLN 89 HE22 0.01 -0.05 0.05 -0.04 7.69 7.65 2kt9A16 ILE 90 H 0.08 0.43 -0.01 -0.55 8.25 8.20 2kt9A16 ILE 90 HA 0.02 0.06 0.46 -0.75 4.18 3.96 2kt9A16 ILE 90 HB -0.02 -0.16 0.09 -0.04 1.89 1.77 2kt9A16 ILE 90 HG12 0.15 0.10 -0.01 -0.04 1.49 1.69 2kt9A16 ILE 90 HG13 -0.04 0.02 -0.41 -0.04 1.21 0.74 2kt9A16 ILE 90 HG23 0.01 0.05 -0.09 -0.04 0.93 0.87 2kt9A16 ILE 90 HD13 -0.08 -0.04 -0.16 -0.04 0.88 0.56 2kt9A16 SER 91 H -0.03 0.04 0.16 -0.55 8.46 8.07 2kt9A16 SER 91 HA 0.02 0.32 0.79 -0.75 4.49 4.87 2kt9A16 SER 91 HB2 -0.02 -0.05 0.18 -0.04 3.95 4.03 2kt9A16 SER 91 HB3 -0.00 0.16 0.08 -0.04 3.93 4.12 2kt9A16 MET 92 H -0.05 0.23 0.14 -0.55 8.47 8.25 2kt9A16 MET 92 HA -0.44 0.14 0.44 -0.75 4.52 3.91 2kt9A16 MET 92 HB2 0.02 0.09 0.10 -0.04 2.15 2.32 2kt9A16 MET 92 HB3 -0.02 -0.02 0.11 -0.04 2.03 2.06 2kt9A16 MET 92 HG2 -0.06 0.01 -0.21 -0.04 2.63 2.33 2kt9A16 MET 92 HG3 0.00 -0.01 -0.01 -0.04 2.56 2.51 2kt9A16 MET 92 HE3 0.11 0.02 -0.11 -0.04 2.10 2.08 2kt9A16 ALA 93 H -0.10 0.07 -0.17 -0.55 8.40 7.65 2kt9A16 ALA 93 HA -0.10 0.14 0.42 -0.75 4.34 4.04 2kt9A16 ALA 93 HB3 -0.05 0.02 0.05 -0.04 1.41 1.38 2kt9A16 GLU 94 H -0.13 0.04 -0.25 -0.55 8.60 7.71 2kt9A16 GLU 94 HA -0.10 0.10 0.40 -0.75 4.29 3.93 2kt9A16 GLU 94 HB2 -0.10 0.08 0.11 -0.04 2.09 2.14 2kt9A16 GLU 94 HB3 -0.03 0.07 0.02 -0.04 1.99 2.01 2kt9A16 GLU 94 HG2 -0.04 0.08 0.02 -0.04 2.34 2.36 2kt9A16 GLU 94 HG3 -0.06 -0.10 0.06 -0.04 2.34 2.20 2kt9A16 ALA 95 H -0.39 0.35 -0.31 -0.55 8.40 7.50 2kt9A16 ALA 95 HA -0.36 0.05 0.49 -0.75 4.34 3.76 2kt9A16 ALA 95 HB3 -1.34 0.06 0.08 -0.04 1.41 0.17 2kt9A16 GLN 96 H -0.40 0.44 -0.15 -0.55 8.47 7.80 2kt9A16 GLN 96 HA -0.13 0.16 0.34 -0.75 4.36 3.97 2kt9A16 GLN 96 HB2 -0.13 0.08 0.17 -0.04 2.15 2.23 2kt9A16 GLN 96 HB3 -0.05 -0.03 0.02 -0.04 2.02 1.92 2kt9A16 GLN 96 HG2 -0.15 -0.00 0.07 -0.04 2.40 2.28 2kt9A16 GLN 96 HG3 -0.02 -0.07 0.04 -0.04 2.39 2.30 2kt9A16 GLN 96 HE21 0.23 -0.13 0.02 -0.04 6.97 7.05 2kt9A16 GLN 96 HE22 0.33 0.43 0.18 -0.04 7.69 8.59 2kt9A16 GLY 97 H -0.18 0.25 -0.45 -0.55 8.43 7.51 2kt9A16 GLY 97 HA2 -0.10 0.04 0.50 -0.51 4.01 3.93 2kt9A16 GLY 97 HA3 -0.12 -0.03 0.28 -0.51 4.01 3.63 2kt9A16 LYS 98 H -0.27 0.26 -0.42 -0.55 8.42 7.43 2kt9A16 LYS 98 HA -0.43 0.10 0.74 -0.75 4.32 3.98 2kt9A16 LYS 98 HB2 -0.51 0.07 0.10 -0.04 1.87 1.50 2kt9A16 LYS 98 HB3 -0.91 0.01 0.04 -0.04 1.79 0.88 2kt9A16 LYS 98 HG2 -0.54 -0.01 0.02 -0.04 1.46 0.89 2kt9A16 LYS 98 HG3 -1.65 -0.04 -0.01 -0.04 1.46 -0.28 2kt9A16 LYS 98 HD2 -2.02 -0.02 -0.11 -0.04 1.69 -0.50 2kt9A16 LYS 98 HD3 -0.86 0.03 0.11 -0.04 1.68 0.92 2kt9A16 LYS 98 HE2 -0.33 0.00 0.01 -0.04 2.99 2.63 2kt9A16 LYS 98 HE3 -0.44 -0.01 -0.01 -0.04 2.99 2.49 2kt9A16 PHE 99 H -0.13 0.61 0.04 -0.55 8.34 8.31 2kt9A16 PHE 99 HA -0.00 0.15 0.85 -0.75 4.62 4.87 2kt9A16 PHE 99 HB2 0.37 0.05 0.17 -0.04 3.15 3.70 2kt9A16 PHE 99 HB3 0.15 -0.12 0.11 -0.04 3.06 3.15 2kt9A16 PHE 99 HD2 0.03 0.01 -0.00 -0.04 7.28 7.27 2kt9A16 PHE 99 HE2 -0.16 -0.02 -0.06 -0.04 7.38 7.10 2kt9A16 PHE 99 HZ -0.05 0.02 -0.24 -0.04 7.32 7.01 2kt9A16 PRO 100 HA 0.06 0.13 0.41 -0.51 4.44 4.53 2kt9A16 PRO 100 HB2 0.02 -0.04 -0.01 -0.04 2.28 2.21 2kt9A16 PRO 100 HB3 -0.01 0.15 0.11 -0.04 2.02 2.24 2kt9A16 PRO 100 HG2 0.02 -0.07 0.03 -0.04 2.03 1.97 2kt9A16 PRO 100 HG3 -0.02 0.06 0.01 -0.04 2.03 2.03 2kt9A16 PRO 100 HD2 0.01 0.06 0.05 -0.04 3.68 3.76 2kt9A16 PRO 100 HD3 -0.08 0.24 -0.40 -0.04 3.65 3.37 2kt9A16 GLU 101 H 0.12 0.09 -0.24 -0.55 8.60 8.02 2kt9A16 GLU 101 HA 0.07 0.13 0.54 -0.75 4.29 4.28 2kt9A16 GLU 101 HB2 0.09 -0.02 0.01 -0.04 2.09 2.13 2kt9A16 GLU 101 HB3 0.06 -0.02 0.09 -0.04 1.99 2.07 2kt9A16 GLU 101 HG2 0.04 0.03 -0.02 -0.04 2.34 2.35 2kt9A16 GLU 101 HG3 0.05 -0.00 0.00 -0.04 2.34 2.36 2kt9A16 VAL 102 H 0.20 0.22 -0.38 -0.55 8.24 7.74 2kt9A16 VAL 102 HA 0.02 0.10 0.73 -0.75 4.13 4.23 2kt9A16 VAL 102 HB 0.23 0.13 0.06 -0.04 2.12 2.50 2kt9A16 VAL 102 HG13 -0.36 -0.01 -0.30 -0.04 0.97 0.25 2kt9A16 VAL 102 HG23 0.01 -0.04 -0.08 -0.04 0.95 0.80 2kt9A16 VAL 103 H -0.01 0.53 0.29 -0.55 8.24 8.50 2kt9A16 VAL 103 HA 0.12 0.12 0.55 -0.75 4.13 4.16 2kt9A16 VAL 103 HB 0.01 -0.04 0.17 -0.04 2.12 2.22 2kt9A16 VAL 103 HG13 0.06 -0.01 -0.13 -0.04 0.97 0.85 2kt9A16 VAL 103 HG23 0.04 0.02 -0.01 -0.04 0.95 0.96 2kt9A16 PHE 104 H 0.38 0.28 0.26 -0.55 8.34 8.71 2kt9A16 PHE 104 HA 0.12 0.18 0.88 -0.75 4.62 5.05 2kt9A16 PHE 104 HB2 0.04 0.00 0.13 -0.04 3.15 3.27 2kt9A16 PHE 104 HB3 0.10 -0.06 0.08 -0.04 3.06 3.15 2kt9A16 PHE 104 HD2 0.17 0.13 0.01 -0.04 7.28 7.55 2kt9A16 PHE 104 HE2 0.26 0.09 -0.02 -0.04 7.38 7.67 2kt9A16 PHE 104 HZ 0.18 -0.03 -0.03 -0.04 7.32 7.40 2kt9A16 SER 105 H 0.27 0.60 0.34 -0.55 8.46 9.12 2kt9A16 SER 105 HA 0.15 0.13 0.75 -0.75 4.49 4.76 2kt9A16 SER 105 HB2 0.13 -0.06 -0.04 -0.04 3.95 3.93 2kt9A16 SER 105 HB3 0.10 -0.02 -0.08 -0.04 3.93 3.90 2kt9A16 GLY 106 H 0.14 0.23 0.12 -0.55 8.43 8.38 2kt9A16 GLY 106 HA2 0.16 0.17 0.92 -0.51 4.01 4.76 2kt9A16 GLY 106 HA3 0.18 0.07 0.37 -0.51 4.01 4.13 2kt9A16 SER 107 H 0.09 0.13 -0.06 -0.55 8.46 8.07 2kt9A16 SER 107 HA 0.07 0.12 0.46 -0.75 4.49 4.39 2kt9A16 SER 107 HB2 0.05 0.05 0.10 -0.04 3.95 4.11 2kt9A16 SER 107 HB3 0.06 0.14 -0.04 -0.04 3.93 4.05 2kt9A16 ASN 108 H 0.04 0.21 0.09 -0.55 8.53 8.32 2kt9A16 ASN 108 HA 0.05 -0.01 0.40 -0.75 4.76 4.44 2kt9A16 ASN 108 HB2 0.05 0.31 0.11 -0.04 2.88 3.32 2kt9A16 ASN 108 HB3 0.05 -0.04 -0.19 -0.04 2.79 2.57 2kt9A16 ASN 108 HD21 0.06 0.01 -0.03 -0.04 7.03 7.03 2kt9A16 ASN 108 HD22 0.05 -0.05 -0.11 -0.04 7.74 7.59 2kt9A16 LEU 109 H 0.05 0.13 0.13 -0.55 8.37 8.13 2kt9A16 LEU 109 HA 0.04 0.08 0.72 -0.75 4.35 4.44 2kt9A16 LEU 109 HB2 0.07 0.01 0.12 -0.04 1.64 1.79 2kt9A16 LEU 109 HB3 0.07 0.07 0.06 -0.04 1.64 1.80 2kt9A16 LEU 109 HG -0.00 0.02 -0.02 -0.04 1.64 1.60 2kt9A16 LEU 109 HD13 0.02 -0.04 -0.05 -0.04 0.93 0.83 2kt9A16 LEU 109 HD23 -0.01 0.01 -0.00 -0.04 0.89 0.85 2kt9A16 GLU 110 H 0.06 0.08 0.16 -0.55 8.60 8.36 2kt9A16 GLU 110 HA 0.09 0.11 0.33 -0.75 4.29 4.07 2kt9A16 GLU 110 HB2 0.09 -0.03 0.06 -0.04 2.09 2.18 2kt9A16 GLU 110 HB3 0.11 0.01 0.02 -0.04 1.99 2.09 2kt9A16 GLU 110 HG2 0.06 0.04 0.01 -0.04 2.34 2.41 2kt9A16 GLU 110 HG3 0.06 -0.00 0.08 -0.04 2.34 2.43 2kt9A16 HIS 111 H 0.17 0.15 0.06 -0.55 8.41 8.25 2kt9A16 HIS 111 HA 0.03 0.13 0.42 -0.75 4.63 4.46 2kt9A16 HIS 111 HB2 0.02 0.02 0.09 -0.04 3.26 3.35 2kt9A16 HIS 111 HB3 0.02 0.00 0.17 -0.04 3.20 3.35 2kt9A16 HIS 111 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.90 2kt9A16 HIS 111 HE1 -0.01 0.00 -0.03 -0.04 7.75 7.67 2kt9A16 HIS 112 H 0.11 0.49 -0.25 -0.55 8.41 8.20 2kt9A16 HIS 112 HA 0.02 0.12 0.50 -0.75 4.63 4.52 2kt9A16 HIS 112 HB2 0.04 -0.05 -0.03 -0.04 3.26 3.19 2kt9A16 HIS 112 HB3 0.03 -0.03 0.11 -0.04 3.20 3.27 2kt9A16 HIS 112 HD2 0.02 -0.00 -0.17 -0.04 6.97 6.77 2kt9A16 HIS 112 HE1 0.01 0.00 -0.02 -0.04 7.75 7.70 2kt9A16 HIS 113 H 0.07 0.15 0.07 -0.55 8.41 8.16 2kt9A16 HIS 113 HA -0.30 0.17 0.86 -0.75 4.63 4.61 2kt9A16 HIS 113 HB2 0.00 0.02 -0.13 -0.04 3.26 3.11 2kt9A16 HIS 113 HB3 -0.01 -0.04 0.02 -0.04 3.20 3.13 2kt9A16 HIS 113 HD2 -0.32 0.01 0.06 -0.04 6.97 6.68 2kt9A16 HIS 113 HE1 -0.08 -0.09 0.02 -0.04 7.75 7.56 2kt9A16 HIS 114 H -0.82 0.14 0.07 -0.55 8.41 7.25 2kt9A16 HIS 114 HA -0.53 0.05 0.48 -0.75 4.63 3.88 2kt9A16 HIS 114 HB2 -0.23 0.05 -0.03 -0.04 3.26 3.01 2kt9A16 HIS 114 HB3 -0.28 0.02 0.06 -0.04 3.20 2.97 2kt9A16 HIS 114 HD2 -0.20 -0.03 -0.28 -0.04 6.97 6.42 2kt9A16 HIS 114 HE1 -0.05 0.02 0.01 -0.04 7.75 7.68 2kt9A16 HIS 115 H -0.20 0.14 0.14 -0.55 8.41 7.95 2kt9A16 HIS 115 HA 0.04 0.11 0.72 -0.75 4.63 4.74 2kt9A16 HIS 115 HB2 -0.03 0.01 0.16 -0.04 3.26 3.37 2kt9A16 HIS 115 HB3 -0.01 -0.01 0.02 -0.04 3.20 3.16 2kt9A16 HIS 115 HD2 0.06 -0.02 -0.12 -0.04 6.97 6.85 2kt9A16 HIS 115 HE1 -0.02 -0.02 0.01 -0.04 7.75 7.68 2kt9A16 HIS 116 H 0.24 0.16 0.07 -0.55 8.41 8.33 2kt9A16 HIS 116 HA 0.04 0.15 0.35 -0.75 4.63 4.42 2kt9A16 HIS 116 HB2 0.09 0.03 0.01 -0.04 3.26 3.36 2kt9A16 HIS 116 HB3 0.07 0.01 0.09 -0.04 3.20 3.33 2kt9A16 HIS 116 HD2 0.02 0.00 -0.01 -0.04 6.97 6.93 2kt9A16 HIS 116 HE1 0.01 0.00 0.01 -0.04 7.75 7.73