============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. TYR 13 0.840 0.542 0.266 -12.460 -99.200 -91.000 TYR 20 0.840 -7.842 -15.043 -2.316 -99.200 -91.000 PHE 27 1.000 -8.631 4.046 -0.122 -99.200 -91.000 TYR 34 0.840 -8.534 12.832 5.523 -99.200 -91.000 TYR 37 0.840 -16.768 2.715 6.551 -99.200 -91.000 TYR 54 0.840 4.952 -1.258 -8.548 -99.200 -91.000 TYR 55 0.840 8.921 6.040 -5.705 -99.200 -91.000 HIS 59 0.900 19.832 -1.114 2.413 -99.200 -91.000 PHE 83 1.000 -5.587 15.426 0.630 -99.200 -91.000 TRP 84 1.040 1.502 10.574 -2.369 -99.200 -91.000 TRP6 84 1.020 2.319 12.786 -2.430 -99.200 -91.000 HIS 86 0.900 1.765 9.916 4.406 -99.200 -91.000 HIS 92 0.900 -0.618 -1.501 16.178 -99.200 -91.000 HIS 97 0.900 -1.827 12.287 7.917 -99.200 -91.000 PHE 108 1.000 9.374 6.504 -0.925 -99.200 -91.000 PHE 109 1.000 2.831 2.258 2.892 -99.200 -91.000 HIS 112 0.900 8.135 -8.189 0.779 -99.200 -91.000 HIS 115 0.900 -1.707 -16.433 -2.046 -99.200 -91.000 PHE 121 1.000 -0.165 -2.727 -1.209 -99.200 -91.000 PHE 130 1.000 3.471 -8.778 5.653 -99.200 -91.000 HIS 137 0.900 -10.516 0.332 9.814 -99.200 -91.000 PHE 156 1.000 -4.971 -4.982 0.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2kllA7 GLY 0 HA2 -0.00 -0.02 0.12 -0.51 4.01 3.61 2kllA7 GLY 0 HA3 0.00 -0.03 0.20 -0.51 4.01 3.67 2kllA7 SER 1 H 0.01 0.19 0.11 -0.55 8.46 8.22 2kllA7 SER 1 HA 0.02 0.14 0.88 -0.75 4.49 4.77 2kllA7 SER 1 HB2 0.03 -0.02 0.08 -0.04 3.95 3.99 2kllA7 SER 1 HB3 0.07 0.01 -0.01 -0.04 3.93 3.95 2kllA7 SER 2 H -0.01 0.19 0.18 -0.55 8.46 8.27 2kllA7 SER 2 HA -0.03 0.08 0.90 -0.75 4.49 4.68 2kllA7 SER 2 HB2 -0.02 0.01 0.01 -0.04 3.95 3.91 2kllA7 SER 2 HB3 -0.03 0.02 0.19 -0.04 3.93 4.07 2kllA7 ILE 3 H -0.06 -0.01 0.20 -0.55 8.25 7.84 2kllA7 ILE 3 HA -0.14 0.24 0.87 -0.75 4.18 4.39 2kllA7 ILE 3 HB -0.11 0.01 -0.18 -0.04 1.89 1.57 2kllA7 ILE 3 HG12 -0.16 -0.02 -0.13 -0.04 1.49 1.14 2kllA7 ILE 3 HG13 -0.19 0.03 0.06 -0.04 1.21 1.08 2kllA7 ILE 3 HG23 -0.06 0.01 -0.06 -0.04 0.93 0.78 2kllA7 ILE 3 HD13 -0.10 -0.01 -0.06 -0.04 0.88 0.67 2kllA7 THR 4 H -0.06 -0.12 0.19 -0.55 8.28 7.75 2kllA7 THR 4 HA -0.08 0.11 0.57 -0.75 4.39 4.24 2kllA7 THR 4 HB -0.04 -0.01 0.11 -0.04 4.32 4.34 2kllA7 THR 4 HG23 -0.04 0.01 0.04 -0.04 1.22 1.19 2kllA7 GLY 5 H -0.04 0.09 0.18 -0.55 8.43 8.12 2kllA7 GLY 5 HA2 -0.01 0.02 0.31 -0.51 4.01 3.82 2kllA7 GLY 5 HA3 -0.02 0.13 0.63 -0.51 4.01 4.23 2kllA7 ILE 6 H -0.04 -0.04 0.08 -0.55 8.25 7.70 2kllA7 ILE 6 HA -0.00 0.18 0.73 -0.75 4.18 4.32 2kllA7 ILE 6 HB 0.03 -0.01 0.06 -0.04 1.89 1.93 2kllA7 ILE 6 HG12 -0.13 -0.12 0.10 -0.04 1.49 1.31 2kllA7 ILE 6 HG13 -0.03 -0.01 -0.12 -0.04 1.21 1.01 2kllA7 ILE 6 HG23 -0.12 0.04 -0.04 -0.04 0.93 0.76 2kllA7 ILE 6 HD13 -0.59 0.01 -0.06 -0.04 0.88 0.20 2kllA7 SER 7 H 0.06 0.19 0.19 -0.55 8.46 8.35 2kllA7 SER 7 HA 0.12 0.20 0.86 -0.75 4.49 4.91 2kllA7 SER 7 HB2 0.03 0.07 0.03 -0.04 3.95 4.03 2kllA7 SER 7 HB3 0.03 0.01 -0.14 -0.04 3.93 3.79 2kllA7 PRO 8 HA -0.90 0.13 0.46 -0.51 4.44 3.62 2kllA7 PRO 8 HB2 -0.12 0.00 -0.12 -0.04 2.28 2.00 2kllA7 PRO 8 HB3 -0.21 0.03 0.03 -0.04 2.02 1.83 2kllA7 PRO 8 HG2 -0.00 0.03 0.08 -0.04 2.03 2.10 2kllA7 PRO 8 HG3 0.06 0.04 0.05 -0.04 2.03 2.13 2kllA7 PRO 8 HD2 0.05 0.08 0.21 -0.04 3.68 3.98 2kllA7 PRO 8 HD3 0.18 0.14 0.14 -0.04 3.65 4.07 2kllA7 ILE 9 H -0.30 0.58 0.34 -0.55 8.25 8.31 2kllA7 ILE 9 HA -0.05 0.10 0.54 -0.75 4.18 4.02 2kllA7 ILE 9 HB 0.01 -0.08 0.04 -0.04 1.89 1.83 2kllA7 ILE 9 HG12 -0.07 0.11 -0.01 -0.04 1.49 1.47 2kllA7 ILE 9 HG13 0.02 -0.03 -0.20 -0.04 1.21 0.97 2kllA7 ILE 9 HG23 -0.02 -0.01 -0.07 -0.04 0.93 0.79 2kllA7 ILE 9 HD13 -0.01 -0.00 -0.02 -0.04 0.88 0.80 2kllA7 THR 10 H 0.01 0.16 0.19 -0.55 8.28 8.09 2kllA7 THR 10 HA 0.05 0.17 0.66 -0.75 4.39 4.51 2kllA7 THR 10 HB -0.00 0.10 -0.12 -0.04 4.32 4.26 2kllA7 THR 10 HG23 0.04 -0.02 -0.04 -0.04 1.22 1.16 2kllA7 GLU 11 H 0.13 0.24 0.16 -0.55 8.60 8.58 2kllA7 GLU 11 HA 0.13 0.39 1.16 -0.75 4.29 5.22 2kllA7 GLU 11 HB2 0.06 -0.04 -0.14 -0.04 2.09 1.93 2kllA7 GLU 11 HB3 0.08 -0.03 0.05 -0.04 1.99 2.06 2kllA7 GLU 11 HG2 0.06 -0.02 -0.17 -0.04 2.34 2.17 2kllA7 GLU 11 HG3 0.06 0.07 -0.14 -0.04 2.34 2.29 2kllA7 TYR 12 H -0.09 0.73 0.37 -0.55 8.29 8.74 2kllA7 TYR 12 HA 0.05 0.06 0.56 -0.75 4.56 4.49 2kllA7 TYR 12 HB2 0.05 -0.02 0.13 -0.04 3.06 3.18 2kllA7 TYR 12 HB3 0.05 0.10 -0.11 -0.04 2.98 2.98 2kllA7 TYR 12 HD2 0.09 0.06 -0.31 -0.04 7.15 6.95 2kllA7 TYR 12 HE2 0.15 -0.03 -0.16 -0.04 6.85 6.78 2kllA7 LEU 13 H 0.18 0.13 0.16 -0.55 8.37 8.29 2kllA7 LEU 13 HA -0.00 0.13 0.61 -0.75 4.35 4.33 2kllA7 LEU 13 HB2 0.09 0.00 0.08 -0.04 1.64 1.78 2kllA7 LEU 13 HB3 0.05 -0.03 -0.04 -0.04 1.64 1.58 2kllA7 LEU 13 HG 0.06 -0.03 0.01 -0.04 1.64 1.64 2kllA7 LEU 13 HD13 0.04 0.01 -0.02 -0.04 0.93 0.91 2kllA7 LEU 13 HD23 0.02 0.01 -0.13 -0.04 0.89 0.75 2kllA7 ALA 14 H 0.01 0.47 0.21 -0.55 8.40 8.55 2kllA7 ALA 14 HA 0.12 0.13 0.44 -0.75 4.34 4.28 2kllA7 ALA 14 HB3 0.12 0.02 -0.19 -0.04 1.41 1.31 2kllA7 SER 15 H 0.10 0.49 0.26 -0.55 8.46 8.76 2kllA7 SER 15 HA 0.10 0.07 0.97 -0.75 4.49 4.88 2kllA7 SER 15 HB2 0.09 0.13 0.09 -0.04 3.95 4.22 2kllA7 SER 15 HB3 0.08 -0.04 0.09 -0.04 3.93 4.02 2kllA7 LEU 16 H 0.15 0.15 0.25 -0.55 8.37 8.37 2kllA7 LEU 16 HA 0.22 0.26 0.63 -0.75 4.35 4.70 2kllA7 LEU 16 HB2 0.23 -0.04 0.15 -0.04 1.64 1.93 2kllA7 LEU 16 HB3 0.39 -0.01 -0.03 -0.04 1.64 1.95 2kllA7 LEU 16 HG 0.10 0.04 -0.08 -0.04 1.64 1.66 2kllA7 LEU 16 HD13 -0.03 -0.01 -0.07 -0.04 0.93 0.79 2kllA7 LEU 16 HD23 0.08 0.01 -0.15 -0.04 0.89 0.79 2kllA7 SER 17 H 0.24 0.32 0.39 -0.55 8.46 8.86 2kllA7 SER 17 HA 0.08 0.19 0.98 -0.75 4.49 4.98 2kllA7 SER 17 HB2 0.08 -0.03 0.02 -0.04 3.95 3.98 2kllA7 SER 17 HB3 0.03 -0.00 -0.18 -0.04 3.93 3.74 2kllA7 THR 18 H -0.03 0.54 0.26 -0.55 8.28 8.51 2kllA7 THR 18 HA -0.32 0.27 0.60 -0.75 4.39 4.18 2kllA7 THR 18 HB -0.16 0.04 0.16 -0.04 4.32 4.32 2kllA7 THR 18 HG23 -0.17 0.04 0.01 -0.04 1.22 1.05 2kllA7 TYR 19 H -0.04 0.48 0.29 -0.55 8.29 8.47 2kllA7 TYR 19 HA -0.08 0.08 0.36 -0.75 4.56 4.17 2kllA7 TYR 19 HB2 -0.13 0.09 0.16 -0.04 3.06 3.14 2kllA7 TYR 19 HB3 -0.11 -0.02 0.11 -0.04 2.98 2.91 2kllA7 TYR 19 HD2 -0.10 -0.01 -0.04 -0.04 7.15 6.96 2kllA7 TYR 19 HE2 -0.12 -0.03 -0.00 -0.04 6.85 6.66 2kllA7 ASN 20 H -0.04 0.00 -0.69 -0.55 8.53 7.26 2kllA7 ASN 20 HA -0.11 0.17 0.55 -0.75 4.76 4.61 2kllA7 ASN 20 HB2 -0.04 -0.03 -0.06 -0.04 2.88 2.71 2kllA7 ASN 20 HB3 -0.04 0.05 0.09 -0.04 2.79 2.85 2kllA7 ASN 20 HD21 -0.03 0.03 -0.05 -0.04 7.03 6.94 2kllA7 ASN 20 HD22 -0.01 -0.00 -0.05 -0.04 7.74 7.64 2kllA7 ASP 21 H -0.13 0.26 -0.75 -0.55 8.40 7.24 2kllA7 ASP 21 HA -0.06 0.04 0.20 -0.75 4.63 4.05 2kllA7 ASP 21 HB2 -0.07 0.20 -0.04 -0.04 2.71 2.76 2kllA7 ASP 21 HB3 -0.05 -0.04 0.17 -0.04 2.70 2.74 2kllA7 GLN 22 H -0.04 0.18 -0.18 -0.55 8.47 7.88 2kllA7 GLN 22 HA -0.01 0.09 1.03 -0.75 4.36 4.71 2kllA7 GLN 22 HB2 -0.03 -0.16 -0.10 -0.04 2.15 1.82 2kllA7 GLN 22 HB3 -0.01 0.15 -0.34 -0.04 2.02 1.78 2kllA7 GLN 22 HG2 -0.02 0.03 -0.20 -0.04 2.40 2.16 2kllA7 GLN 22 HG3 -0.03 0.11 -0.51 -0.04 2.39 1.92 2kllA7 GLN 22 HE21 -0.01 -0.01 -0.06 -0.04 6.97 6.85 2kllA7 GLN 22 HE22 -0.02 0.08 -0.07 -0.04 7.69 7.64 2kllA7 SER 23 H 0.01 0.23 0.29 -0.55 8.46 8.44 2kllA7 SER 23 HA 0.05 0.17 0.81 -0.75 4.49 4.76 2kllA7 SER 23 HB2 0.03 -0.02 0.08 -0.04 3.95 4.00 2kllA7 SER 23 HB3 0.05 0.06 0.07 -0.04 3.93 4.08 2kllA7 ILE 24 H 0.08 0.63 0.36 -0.55 8.25 8.77 2kllA7 ILE 24 HA -0.05 0.02 0.69 -0.75 4.18 4.09 2kllA7 ILE 24 HB 0.10 -0.01 0.12 -0.04 1.89 2.07 2kllA7 ILE 24 HG12 0.14 0.28 -0.15 -0.04 1.49 1.72 2kllA7 ILE 24 HG13 0.24 -0.06 -0.12 -0.04 1.21 1.24 2kllA7 ILE 24 HG23 -0.47 -0.02 -0.19 -0.04 0.93 0.21 2kllA7 ILE 24 HD13 0.07 -0.01 -0.19 -0.04 0.88 0.71 2kllA7 THR 25 H -0.11 0.50 0.37 -0.55 8.28 8.50 2kllA7 THR 25 HA 0.04 0.10 1.03 -0.75 4.39 4.82 2kllA7 THR 25 HB 0.02 0.16 0.25 -0.04 4.32 4.71 2kllA7 THR 25 HG23 0.04 -0.02 -0.13 -0.04 1.22 1.06 2kllA7 PHE 26 H 0.24 0.22 0.09 -0.55 8.34 8.34 2kllA7 PHE 26 HA 0.03 0.11 0.83 -0.75 4.62 4.84 2kllA7 PHE 26 HB2 0.01 0.04 0.19 -0.04 3.15 3.35 2kllA7 PHE 26 HB3 0.01 0.01 0.02 -0.04 3.06 3.06 2kllA7 PHE 26 HD2 0.01 0.05 -0.09 -0.04 7.28 7.20 2kllA7 PHE 26 HE2 -0.02 0.01 -0.11 -0.04 7.38 7.22 2kllA7 PHE 26 HZ -0.07 -0.01 -0.12 -0.04 7.32 7.08 2kllA7 ALA 27 H 0.09 0.36 0.21 -0.55 8.40 8.50 2kllA7 ALA 27 HA 0.05 0.11 0.72 -0.75 4.34 4.47 2kllA7 ALA 27 HB3 0.08 -0.01 0.07 -0.04 1.41 1.50 2kllA7 LEU 28 H 0.02 0.39 0.12 -0.55 8.37 8.35 2kllA7 LEU 28 HA -0.10 -0.06 0.86 -0.75 4.35 4.31 2kllA7 LEU 28 HB2 -0.23 0.26 0.17 -0.04 1.64 1.80 2kllA7 LEU 28 HB3 0.10 -0.09 -0.14 -0.04 1.64 1.46 2kllA7 LEU 28 HG -0.08 -0.02 0.12 -0.04 1.64 1.62 2kllA7 LEU 28 HD13 -0.26 0.05 -0.13 -0.04 0.93 0.54 2kllA7 LEU 28 HD23 0.05 -0.00 -0.10 -0.04 0.89 0.80 2kllA7 GLU 29 H -0.26 0.14 0.05 -0.55 8.60 7.99 2kllA7 GLU 29 HA -0.14 0.23 0.76 -0.75 4.29 4.39 2kllA7 GLU 29 HB2 -0.17 -0.23 0.18 -0.04 2.09 1.83 2kllA7 GLU 29 HB3 -0.11 -0.09 0.23 -0.04 1.99 1.98 2kllA7 GLU 29 HG2 -0.07 0.09 -0.07 -0.04 2.34 2.25 2kllA7 GLU 29 HG3 -0.09 0.00 -0.10 -0.04 2.34 2.12 2kllA7 ASP 30 H -0.12 0.13 0.17 -0.55 8.40 8.04 2kllA7 ASP 30 HA -0.13 0.12 0.38 -0.75 4.63 4.25 2kllA7 ASP 30 HB2 -0.07 -0.05 0.10 -0.04 2.71 2.65 2kllA7 ASP 30 HB3 -0.04 0.05 0.09 -0.04 2.70 2.76 2kllA7 GLU 31 H -0.20 -0.24 -0.28 -0.55 8.60 7.34 2kllA7 GLU 31 HA -0.16 0.26 0.85 -0.75 4.29 4.49 2kllA7 GLU 31 HB2 -0.04 0.03 0.03 -0.04 2.09 2.06 2kllA7 GLU 31 HB3 -0.05 0.04 -0.11 -0.04 1.99 1.83 2kllA7 GLU 31 HG2 -0.08 -0.12 0.01 -0.04 2.34 2.11 2kllA7 GLU 31 HG3 -0.09 0.02 -0.14 -0.04 2.34 2.09 2kllA7 SER 32 H -0.27 -0.27 -0.01 -0.55 8.46 7.37 2kllA7 SER 32 HA -0.15 0.18 0.60 -0.75 4.49 4.37 2kllA7 SER 32 HB2 -0.10 0.03 0.09 -0.04 3.95 3.92 2kllA7 SER 32 HB3 -0.15 -0.14 0.11 -0.04 3.93 3.71 2kllA7 TYR 33 H -0.01 0.19 0.10 -0.55 8.29 8.01 2kllA7 TYR 33 HA -0.06 0.10 0.80 -0.75 4.56 4.65 2kllA7 TYR 33 HB2 -0.06 -0.01 0.15 -0.04 3.06 3.10 2kllA7 TYR 33 HB3 -0.06 -0.03 0.03 -0.04 2.98 2.88 2kllA7 TYR 33 HD2 -0.13 -0.05 -0.05 -0.04 7.15 6.88 2kllA7 TYR 33 HE2 -0.36 -0.04 -0.07 -0.04 6.85 6.34 2kllA7 GLU 34 H 0.05 0.44 0.13 -0.55 8.60 8.67 2kllA7 GLU 34 HA -0.03 0.14 1.02 -0.75 4.29 4.66 2kllA7 GLU 34 HB2 0.12 0.24 0.20 -0.04 2.09 2.62 2kllA7 GLU 34 HB3 0.27 -0.01 0.03 -0.04 1.99 2.24 2kllA7 GLU 34 HG2 0.03 -0.17 -0.19 -0.04 2.34 1.97 2kllA7 GLU 34 HG3 0.09 -0.00 -0.02 -0.04 2.34 2.37 2kllA7 ILE 35 H -0.29 0.21 0.18 -0.55 8.25 7.80 2kllA7 ILE 35 HA -0.14 0.18 1.11 -0.75 4.18 4.58 2kllA7 ILE 35 HB -0.12 -0.04 0.18 -0.04 1.89 1.87 2kllA7 ILE 35 HG12 0.12 0.04 -0.17 -0.04 1.49 1.44 2kllA7 ILE 35 HG13 0.03 -0.05 -0.36 -0.04 1.21 0.79 2kllA7 ILE 35 HG23 -0.36 -0.00 -0.10 -0.04 0.93 0.43 2kllA7 ILE 35 HD13 0.14 0.00 -0.03 -0.04 0.88 0.95 2kllA7 TYR 36 H -0.07 0.64 0.37 -0.55 8.29 8.68 2kllA7 TYR 36 HA -0.02 0.38 0.95 -0.75 4.56 5.12 2kllA7 TYR 36 HB2 -0.04 -0.03 0.04 -0.04 3.06 2.99 2kllA7 TYR 36 HB3 -0.02 0.05 0.01 -0.04 2.98 2.97 2kllA7 TYR 36 HD2 -0.01 0.01 -0.10 -0.04 7.15 6.99 2kllA7 TYR 36 HE2 -0.02 -0.03 -0.04 -0.04 6.85 6.72 2kllA7 VAL 37 H 0.08 0.42 0.25 -0.55 8.24 8.45 2kllA7 VAL 37 HA -0.01 0.03 0.95 -0.75 4.13 4.34 2kllA7 VAL 37 HB 0.01 0.01 0.07 -0.04 2.12 2.18 2kllA7 VAL 37 HG13 -0.01 0.01 -0.35 -0.04 0.97 0.58 2kllA7 VAL 37 HG23 -0.02 0.00 -0.19 -0.04 0.95 0.69 2kllA7 GLU 38 H 0.01 0.46 0.31 -0.55 8.60 8.83 2kllA7 GLU 38 HA 0.01 0.16 0.91 -0.75 4.29 4.62 2kllA7 GLU 38 HB2 0.01 0.01 0.01 -0.04 2.09 2.07 2kllA7 GLU 38 HB3 0.00 0.02 0.01 -0.04 1.99 1.98 2kllA7 GLU 38 HG2 0.00 0.03 -0.15 -0.04 2.34 2.18 2kllA7 GLU 38 HG3 0.02 0.01 -0.18 -0.04 2.34 2.16 2kllA7 ASP 39 H -0.00 0.16 0.15 -0.55 8.40 8.16 2kllA7 ASP 39 HA -0.01 0.08 0.96 -0.75 4.63 4.91 2kllA7 ASP 39 HB2 -0.01 0.00 0.00 -0.04 2.71 2.67 2kllA7 ASP 39 HB3 -0.01 -0.06 0.11 -0.04 2.70 2.71 2kllA7 LEU 40 H -0.00 0.21 0.24 -0.55 8.37 8.26 2kllA7 LEU 40 HA 0.00 -0.03 0.43 -0.75 4.35 4.00 2kllA7 LEU 40 HB2 -0.00 0.09 0.12 -0.04 1.64 1.80 2kllA7 LEU 40 HB3 0.00 -0.00 -0.09 -0.04 1.64 1.51 2kllA7 LEU 40 HG 0.01 -0.07 0.06 -0.04 1.64 1.59 2kllA7 LEU 40 HD13 0.01 0.00 -0.05 -0.04 0.93 0.86 2kllA7 LEU 40 HD23 0.01 -0.03 -0.05 -0.04 0.89 0.79 2kllA7 LYS 41 H -0.00 -0.00 0.12 -0.55 8.42 7.98 2kllA7 LYS 41 HA -0.01 0.24 0.81 -0.75 4.32 4.61 2kllA7 LYS 41 HB2 -0.00 -0.20 0.19 -0.04 1.87 1.82 2kllA7 LYS 41 HB3 -0.01 0.03 0.04 -0.04 1.79 1.81 2kllA7 LYS 41 HG2 -0.01 0.14 -0.02 -0.04 1.46 1.54 2kllA7 LYS 41 HG3 -0.01 -0.03 0.03 -0.04 1.46 1.41 2kllA7 LYS 41 HD2 -0.01 -0.03 -0.01 -0.04 1.69 1.60 2kllA7 LYS 41 HD3 -0.01 0.10 -0.12 -0.04 1.68 1.61 2kllA7 LYS 41 HE2 -0.01 -0.01 -0.02 -0.04 2.99 2.91 2kllA7 LYS 41 HE3 -0.01 0.06 -0.03 -0.04 2.99 2.96 2kllA7 LYS 42 H -0.00 -0.01 0.06 -0.55 8.42 7.91 2kllA7 LYS 42 HA -0.00 0.30 0.94 -0.75 4.32 4.80 2kllA7 LYS 42 HB2 -0.00 -0.17 0.17 -0.04 1.87 1.84 2kllA7 LYS 42 HB3 -0.00 0.06 0.04 -0.04 1.79 1.85 2kllA7 LYS 42 HG2 -0.00 -0.08 -0.15 -0.04 1.46 1.18 2kllA7 LYS 42 HG3 -0.00 0.02 -0.02 -0.04 1.46 1.41 2kllA7 LYS 42 HD2 -0.00 0.30 -0.24 -0.04 1.69 1.71 2kllA7 LYS 42 HD3 -0.00 -0.00 -0.10 -0.04 1.68 1.53 2kllA7 LYS 42 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.96 2kllA7 LYS 42 HE3 -0.00 0.02 0.00 -0.04 2.99 2.97 2kllA7 ASP 43 H 0.00 0.13 0.04 -0.55 8.40 8.02 2kllA7 ASP 43 HA 0.01 0.23 0.81 -0.75 4.63 4.91 2kllA7 ASP 43 HB2 0.00 0.06 -0.10 -0.04 2.71 2.63 2kllA7 ASP 43 HB3 0.00 -0.01 0.18 -0.04 2.70 2.83 2kllA7 GLU 44 H 0.01 0.22 -0.13 -0.55 8.60 8.16 2kllA7 GLU 44 HA 0.01 0.18 0.98 -0.75 4.29 4.70 2kllA7 GLU 44 HB2 0.01 -0.07 0.10 -0.04 2.09 2.09 2kllA7 GLU 44 HB3 0.01 0.14 0.00 -0.04 1.99 2.09 2kllA7 GLU 44 HG2 0.00 -0.26 -0.24 -0.04 2.34 1.80 2kllA7 GLU 44 HG3 -0.00 0.04 -0.01 -0.04 2.34 2.33 2kllA7 LYS 45 H 0.01 0.14 0.06 -0.55 8.42 8.07 2kllA7 LYS 45 HA 0.02 0.01 0.38 -0.75 4.32 3.97 2kllA7 LYS 45 HB2 0.02 -0.00 0.06 -0.04 1.87 1.90 2kllA7 LYS 45 HB3 0.02 0.08 0.07 -0.04 1.79 1.92 2kllA7 LYS 45 HG2 0.01 -0.02 0.06 -0.04 1.46 1.47 2kllA7 LYS 45 HG3 0.01 0.03 0.03 -0.04 1.46 1.49 2kllA7 LYS 45 HD2 0.02 -0.06 -0.12 -0.04 1.69 1.49 2kllA7 LYS 45 HD3 0.01 0.02 -0.04 -0.04 1.68 1.63 2kllA7 LYS 45 HE2 0.02 0.02 0.01 -0.04 2.99 3.00 2kllA7 LYS 45 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2kllA7 LYS 46 H 0.03 0.08 0.16 -0.55 8.42 8.13 2kllA7 LYS 46 HA 0.03 0.21 0.86 -0.75 4.32 4.67 2kllA7 LYS 46 HB2 0.05 -0.02 0.03 -0.04 1.87 1.89 2kllA7 LYS 46 HB3 0.05 -0.03 0.16 -0.04 1.79 1.93 2kllA7 LYS 46 HG2 0.03 0.16 -0.27 -0.04 1.46 1.33 2kllA7 LYS 46 HG3 0.03 -0.05 -0.06 -0.04 1.46 1.34 2kllA7 LYS 46 HD2 0.03 -0.02 -0.09 -0.04 1.69 1.56 2kllA7 LYS 46 HD3 0.02 0.14 -0.02 -0.04 1.68 1.78 2kllA7 LYS 46 HE2 0.01 0.05 -0.19 -0.04 2.99 2.83 2kllA7 LYS 46 HE3 0.01 -0.03 -0.21 -0.04 2.99 2.72 2kllA7 ASP 47 H 0.07 0.19 0.20 -0.55 8.40 8.31 2kllA7 ASP 47 HA 0.06 0.13 0.87 -0.75 4.63 4.93 2kllA7 ASP 47 HB2 0.17 -0.01 0.24 -0.04 2.71 3.07 2kllA7 ASP 47 HB3 0.11 0.16 0.15 -0.04 2.70 3.08 2kllA7 LYS 48 H 0.05 0.16 0.22 -0.55 8.42 8.29 2kllA7 LYS 48 HA 0.07 0.10 0.76 -0.75 4.32 4.50 2kllA7 LYS 48 HB2 0.03 0.03 0.08 -0.04 1.87 1.97 2kllA7 LYS 48 HB3 0.04 -0.04 -0.08 -0.04 1.79 1.67 2kllA7 LYS 48 HG2 0.05 0.03 -0.05 -0.04 1.46 1.45 2kllA7 LYS 48 HG3 0.06 -0.03 -0.06 -0.04 1.46 1.39 2kllA7 LYS 48 HD2 0.06 -0.02 -0.62 -0.04 1.69 1.07 2kllA7 LYS 48 HD3 0.04 0.07 -0.06 -0.04 1.68 1.68 2kllA7 LYS 48 HE2 0.04 0.01 -0.03 -0.04 2.99 2.97 2kllA7 LYS 48 HE3 0.05 -0.01 -0.05 -0.04 2.99 2.94 2kllA7 VAL 49 H 0.03 0.32 -0.02 -0.55 8.24 8.02 2kllA7 VAL 49 HA -0.07 0.21 0.91 -0.75 4.13 4.42 2kllA7 VAL 49 HB -0.02 0.14 0.15 -0.04 2.12 2.35 2kllA7 VAL 49 HG13 -0.15 -0.01 -0.33 -0.04 0.97 0.43 2kllA7 VAL 49 HG23 0.01 -0.02 -0.14 -0.04 0.95 0.76 2kllA7 LEU 50 H -0.06 0.65 0.15 -0.55 8.37 8.56 2kllA7 LEU 50 HA -0.04 0.02 0.60 -0.75 4.35 4.18 2kllA7 LEU 50 HB2 -0.01 -0.03 0.10 -0.04 1.64 1.66 2kllA7 LEU 50 HB3 -0.01 0.14 0.27 -0.04 1.64 2.00 2kllA7 LEU 50 HG 0.04 0.00 -0.29 -0.04 1.64 1.35 2kllA7 LEU 50 HD13 0.02 0.01 -0.20 -0.04 0.93 0.72 2kllA7 LEU 50 HD23 0.05 0.00 -0.04 -0.04 0.89 0.86 2kllA7 LEU 51 H -0.19 0.62 0.47 -0.55 8.37 8.72 2kllA7 LEU 51 HA -0.06 0.48 1.18 -0.75 4.35 5.19 2kllA7 LEU 51 HB2 -0.33 0.04 0.12 -0.04 1.64 1.43 2kllA7 LEU 51 HB3 -0.22 -0.04 -0.05 -0.04 1.64 1.28 2kllA7 LEU 51 HG -0.08 0.07 -0.09 -0.04 1.64 1.50 2kllA7 LEU 51 HD13 -0.07 -0.03 -0.36 -0.04 0.93 0.42 2kllA7 LEU 51 HD23 0.05 -0.03 -0.14 -0.04 0.89 0.73 2kllA7 SER 52 H -0.01 0.48 0.40 -0.55 8.46 8.79 2kllA7 SER 52 HA 0.09 0.37 1.19 -0.75 4.49 5.39 2kllA7 SER 52 HB2 0.09 -0.00 -0.09 -0.04 3.95 3.91 2kllA7 SER 52 HB3 0.20 -0.04 0.09 -0.04 3.93 4.14 2kllA7 TYR 53 H 0.24 0.55 0.39 -0.55 8.29 8.92 2kllA7 TYR 53 HA 0.14 0.32 0.98 -0.75 4.56 5.24 2kllA7 TYR 53 HB2 0.02 -0.12 0.19 -0.04 3.06 3.10 2kllA7 TYR 53 HB3 0.04 0.05 0.11 -0.04 2.98 3.14 2kllA7 TYR 53 HD2 0.10 0.07 -0.02 -0.04 7.15 7.25 2kllA7 TYR 53 HE2 0.15 0.01 -0.10 -0.04 6.85 6.86 2kllA7 TYR 54 H 0.27 0.67 0.29 -0.55 8.29 8.97 2kllA7 TYR 54 HA 0.06 0.12 0.83 -0.75 4.56 4.82 2kllA7 TYR 54 HB2 0.04 -0.07 -0.12 -0.04 3.06 2.87 2kllA7 TYR 54 HB3 -0.11 0.08 -0.05 -0.04 2.98 2.85 2kllA7 TYR 54 HD2 0.09 0.01 -0.38 -0.04 7.15 6.82 2kllA7 TYR 54 HE2 0.07 0.01 -0.22 -0.04 6.85 6.67 2kllA7 GLU 55 H 0.09 0.22 0.19 -0.55 8.60 8.55 2kllA7 GLU 55 HA 0.04 0.17 0.95 -0.75 4.29 4.70 2kllA7 GLU 55 HB2 0.01 0.02 0.13 -0.04 2.09 2.21 2kllA7 GLU 55 HB3 -0.00 0.01 -0.05 -0.04 1.99 1.91 2kllA7 GLU 55 HG2 0.02 0.04 -0.03 -0.04 2.34 2.33 2kllA7 GLU 55 HG3 0.02 -0.05 -0.12 -0.04 2.34 2.15 2kllA7 SER 56 H -0.01 0.30 0.13 -0.55 8.46 8.33 2kllA7 SER 56 HA -0.12 0.17 0.85 -0.75 4.49 4.64 2kllA7 SER 56 HB2 -0.13 0.00 -0.16 -0.04 3.95 3.62 2kllA7 SER 56 HB3 -0.05 0.08 0.13 -0.04 3.93 4.04 2kllA7 GLN 57 H -0.12 0.29 0.10 -0.55 8.47 8.19 2kllA7 GLN 57 HA -0.02 0.11 0.99 -0.75 4.36 4.69 2kllA7 GLN 57 HB2 -0.00 0.07 0.02 -0.04 2.15 2.19 2kllA7 GLN 57 HB3 -0.01 -0.04 -0.09 -0.04 2.02 1.83 2kllA7 GLN 57 HG2 -0.05 -0.03 0.02 -0.04 2.40 2.30 2kllA7 GLN 57 HG3 -0.04 0.06 -0.04 -0.04 2.39 2.33 2kllA7 GLN 57 HE21 -0.02 -0.03 -0.08 -0.04 6.97 6.80 2kllA7 GLN 57 HE22 -0.01 -0.00 -0.04 -0.04 7.69 7.59 2kllA7 HIS 58 H 0.11 0.11 0.17 -0.55 8.41 8.25 2kllA7 HIS 58 HA -0.02 0.24 0.73 -0.75 4.63 4.83 2kllA7 HIS 58 HB2 -0.01 0.01 0.15 -0.04 3.26 3.38 2kllA7 HIS 58 HB3 -0.01 -0.01 0.11 -0.04 3.20 3.25 2kllA7 HIS 58 HD2 -0.00 0.00 0.02 -0.04 6.97 6.94 2kllA7 HIS 58 HE1 -0.02 -0.00 -0.05 -0.04 7.75 7.64 2kllA7 PRO 59 HA 0.02 0.12 0.43 -0.51 4.44 4.51 2kllA7 PRO 59 HB2 0.02 0.03 0.21 -0.04 2.28 2.50 2kllA7 PRO 59 HB3 0.01 0.03 0.17 -0.04 2.02 2.20 2kllA7 PRO 59 HG2 0.04 0.06 0.03 -0.04 2.03 2.12 2kllA7 PRO 59 HG3 0.02 -0.04 0.28 -0.04 2.03 2.25 2kllA7 PRO 59 HD2 0.14 0.07 0.23 -0.04 3.68 4.08 2kllA7 PRO 59 HD3 0.02 0.19 0.34 -0.04 3.65 4.16 2kllA7 SER 60 H 0.08 0.04 -0.87 -0.55 8.46 7.16 2kllA7 SER 60 HA 0.02 0.13 0.78 -0.75 4.49 4.67 2kllA7 SER 60 HB2 -0.00 -0.03 0.08 -0.04 3.95 3.96 2kllA7 SER 60 HB3 0.01 0.02 0.03 -0.04 3.93 3.95 2kllA7 ASN 61 H 0.01 0.19 0.15 -0.55 8.53 8.33 2kllA7 ASN 61 HA 0.01 0.17 0.53 -0.75 4.76 4.72 2kllA7 ASN 61 HB2 0.00 -0.01 0.20 -0.04 2.88 3.03 2kllA7 ASN 61 HB3 0.01 0.06 0.09 -0.04 2.79 2.90 2kllA7 ASN 61 HD21 0.00 0.02 0.05 -0.04 7.03 7.06 2kllA7 ASN 61 HD22 0.00 -0.00 0.03 -0.04 7.74 7.73 2kllA7 GLU 62 H 0.00 0.11 -0.69 -0.55 8.60 7.47 2kllA7 GLU 62 HA 0.00 0.07 0.88 -0.75 4.29 4.48 2kllA7 GLU 62 HB2 -0.00 0.05 -0.14 -0.04 2.09 1.95 2kllA7 GLU 62 HB3 -0.01 0.02 0.04 -0.04 1.99 2.00 2kllA7 GLU 62 HG2 -0.01 -0.01 -0.21 -0.04 2.34 2.07 2kllA7 GLU 62 HG3 -0.00 -0.03 0.05 -0.04 2.34 2.32 2kllA7 SER 63 H 0.00 -0.14 0.17 -0.55 8.46 7.94 2kllA7 SER 63 HA -0.02 0.22 0.75 -0.75 4.49 4.69 2kllA7 SER 63 HB2 0.01 0.08 -0.18 -0.04 3.95 3.82 2kllA7 SER 63 HB3 0.01 -0.03 -0.12 -0.04 3.93 3.74 2kllA7 GLY 64 H 0.00 -0.32 0.20 -0.55 8.43 7.76 2kllA7 GLY 64 HA2 -0.00 0.03 0.26 -0.51 4.01 3.79 2kllA7 GLY 64 HA3 0.00 0.29 0.90 -0.51 4.01 4.69 2kllA7 ASP 65 H 0.00 -0.20 0.17 -0.55 8.40 7.82 2kllA7 ASP 65 HA 0.00 -0.01 0.42 -0.75 4.63 4.29 2kllA7 ASP 65 HB2 0.00 -0.05 -0.04 -0.04 2.71 2.58 2kllA7 ASP 65 HB3 0.00 0.24 0.11 -0.04 2.70 3.01 2kllA7 GLY 66 H 0.01 0.16 0.11 -0.55 8.43 8.16 2kllA7 GLY 66 HA2 0.01 0.15 0.50 -0.51 4.01 4.16 2kllA7 GLY 66 HA3 0.01 0.08 0.11 -0.51 4.01 3.71 2kllA7 VAL 67 H 0.01 0.29 0.04 -0.55 8.24 8.03 2kllA7 VAL 67 HA 0.01 0.10 0.87 -0.75 4.13 4.36 2kllA7 VAL 67 HB 0.00 0.02 -0.01 -0.04 2.12 2.09 2kllA7 VAL 67 HG13 0.00 -0.01 -0.18 -0.04 0.97 0.75 2kllA7 VAL 67 HG23 0.00 0.01 0.05 -0.04 0.95 0.97 2kllA7 ASP 68 H 0.01 0.12 0.05 -0.55 8.40 8.04 2kllA7 ASP 68 HA 0.01 -0.05 0.39 -0.75 4.63 4.22 2kllA7 ASP 68 HB2 0.00 -0.03 -0.02 -0.04 2.71 2.62 2kllA7 ASP 68 HB3 0.01 0.19 0.05 -0.04 2.70 2.90 2kllA7 GLY 69 H 0.02 -0.00 0.02 -0.55 8.43 7.91 2kllA7 GLY 69 HA2 0.02 0.15 0.38 -0.51 4.01 4.05 2kllA7 GLY 69 HA3 0.02 0.06 0.25 -0.51 4.01 3.83 2kllA7 LYS 70 H 0.02 -0.01 0.10 -0.55 8.42 7.98 2kllA7 LYS 70 HA 0.04 0.06 0.53 -0.75 4.32 4.20 2kllA7 LYS 70 HB2 0.02 -0.03 0.06 -0.04 1.87 1.88 2kllA7 LYS 70 HB3 0.02 0.22 0.06 -0.04 1.79 2.05 2kllA7 LYS 70 HG2 0.02 -0.21 0.07 -0.04 1.46 1.30 2kllA7 LYS 70 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 2kllA7 LYS 70 HD2 0.03 0.02 0.06 -0.04 1.69 1.75 2kllA7 LYS 70 HD3 0.03 0.12 0.17 -0.04 1.68 1.96 2kllA7 LYS 70 HE2 0.07 -0.00 0.06 -0.04 2.99 3.08 2kllA7 LYS 70 HE3 0.06 0.05 0.09 -0.04 2.99 3.15 2kllA7 MET 71 H 0.05 0.10 0.23 -0.55 8.47 8.30 2kllA7 MET 71 HA -0.01 0.10 0.53 -0.75 4.52 4.39 2kllA7 MET 71 HB2 -0.04 0.05 -0.00 -0.04 2.15 2.12 2kllA7 MET 71 HB3 0.06 0.02 0.12 -0.04 2.03 2.19 2kllA7 MET 71 HG2 0.06 -0.02 0.20 -0.04 2.63 2.83 2kllA7 MET 71 HG3 0.03 -0.02 -0.02 -0.04 2.56 2.52 2kllA7 MET 71 HE3 0.11 -0.01 -0.02 -0.04 2.10 2.15 2kllA7 LEU 72 H -0.01 0.20 0.25 -0.55 8.37 8.25 2kllA7 LEU 72 HA 0.06 0.14 1.00 -0.75 4.35 4.80 2kllA7 LEU 72 HB2 0.12 -0.02 0.20 -0.04 1.64 1.90 2kllA7 LEU 72 HB3 0.21 0.04 0.11 -0.04 1.64 1.96 2kllA7 LEU 72 HG 0.04 0.10 -0.02 -0.04 1.64 1.72 2kllA7 LEU 72 HD13 0.04 -0.02 -0.00 -0.04 0.93 0.91 2kllA7 LEU 72 HD23 0.05 -0.02 -0.07 -0.04 0.89 0.82 2kllA7 MET 73 H 0.10 0.46 0.29 -0.55 8.47 8.78 2kllA7 MET 73 HA 0.10 0.16 0.66 -0.75 4.52 4.68 2kllA7 MET 73 HB2 0.14 -0.05 -0.03 -0.04 2.15 2.17 2kllA7 MET 73 HB3 0.17 -0.06 -0.02 -0.04 2.03 2.07 2kllA7 MET 73 HG2 0.03 -0.01 -0.25 -0.04 2.63 2.35 2kllA7 MET 73 HG3 -0.01 0.04 -0.14 -0.04 2.56 2.41 2kllA7 MET 73 HE3 -0.48 0.00 -0.22 -0.04 2.10 1.37 2kllA7 VAL 74 H 0.19 0.36 0.41 -0.55 8.24 8.65 2kllA7 VAL 74 HA 0.01 0.29 0.94 -0.75 4.13 4.63 2kllA7 VAL 74 HB -0.26 0.04 -0.15 -0.04 2.12 1.71 2kllA7 VAL 74 HG13 0.29 0.05 -0.04 -0.04 0.97 1.22 2kllA7 VAL 74 HG23 -0.27 -0.01 -0.12 -0.04 0.95 0.51 2kllA7 THR 75 H 0.06 0.56 0.40 -0.55 8.28 8.75 2kllA7 THR 75 HA 0.07 0.26 1.11 -0.75 4.39 5.08 2kllA7 THR 75 HB -0.09 0.04 0.05 -0.04 4.32 4.28 2kllA7 THR 75 HG23 -0.27 0.04 -0.17 -0.04 1.22 0.78 2kllA7 LEU 76 H 0.06 0.23 0.22 -0.55 8.37 8.34 2kllA7 LEU 76 HA -0.06 0.26 0.93 -0.75 4.35 4.72 2kllA7 LEU 76 HB2 -0.22 -0.05 0.07 -0.04 1.64 1.40 2kllA7 LEU 76 HB3 -0.23 -0.00 -0.05 -0.04 1.64 1.32 2kllA7 LEU 76 HG -0.26 0.04 -0.07 -0.04 1.64 1.31 2kllA7 LEU 76 HD13 -1.11 -0.01 -0.12 -0.04 0.93 -0.35 2kllA7 LEU 76 HD23 -0.12 0.01 -0.44 -0.04 0.89 0.31 2kllA7 SER 77 H -0.04 0.52 0.10 -0.55 8.46 8.49 2kllA7 SER 77 HA -0.09 0.16 0.91 -0.75 4.49 4.71 2kllA7 SER 77 HB2 0.13 -0.03 -0.13 -0.04 3.95 3.87 2kllA7 SER 77 HB3 -0.00 0.01 0.19 -0.04 3.93 4.08 2kllA7 PRO 78 HA -0.17 0.11 0.67 -0.51 4.44 4.54 2kllA7 PRO 78 HB2 -0.40 0.02 0.05 -0.04 2.28 1.92 2kllA7 PRO 78 HB3 -0.72 -0.02 0.05 -0.04 2.02 1.29 2kllA7 PRO 78 HG2 -0.44 0.04 -0.08 -0.04 2.03 1.51 2kllA7 PRO 78 HG3 -1.40 -0.02 -0.06 -0.04 2.03 0.51 2kllA7 PRO 78 HD2 -0.25 0.22 0.07 -0.04 3.68 3.68 2kllA7 PRO 78 HD3 -0.40 0.07 -0.13 -0.04 3.65 3.15 2kllA7 THR 79 H -0.16 0.11 -0.52 -0.55 8.28 7.16 2kllA7 THR 79 HA -0.05 0.22 0.85 -0.75 4.39 4.65 2kllA7 THR 79 HB 0.08 -0.22 0.16 -0.04 4.32 4.31 2kllA7 THR 79 HG23 -0.07 0.01 -0.16 -0.04 1.22 0.97 2kllA7 LYS 80 H 0.01 0.03 0.07 -0.55 8.42 7.98 2kllA7 LYS 80 HA -0.11 0.19 0.55 -0.75 4.32 4.19 2kllA7 LYS 80 HB2 -0.11 -0.23 0.22 -0.04 1.87 1.71 2kllA7 LYS 80 HB3 -0.10 0.06 0.05 -0.04 1.79 1.77 2kllA7 LYS 80 HG2 0.00 -0.04 0.10 -0.04 1.46 1.48 2kllA7 LYS 80 HG3 -0.02 0.02 0.05 -0.04 1.46 1.46 2kllA7 LYS 80 HD2 -0.03 0.03 -0.02 -0.04 1.69 1.62 2kllA7 LYS 80 HD3 -0.04 0.03 -0.21 -0.04 1.68 1.42 2kllA7 LYS 80 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 2kllA7 LYS 80 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.93 2kllA7 ASP 81 H -0.31 -0.02 0.10 -0.55 8.40 7.62 2kllA7 ASP 81 HA -0.88 0.23 0.63 -0.75 4.63 3.85 2kllA7 ASP 81 HB2 -0.68 -0.08 0.08 -0.04 2.71 1.99 2kllA7 ASP 81 HB3 -0.57 0.07 -0.02 -0.04 2.70 2.13 2kllA7 PHE 82 H -0.53 -0.10 -0.03 -0.55 8.34 7.13 2kllA7 PHE 82 HA -0.14 0.04 0.09 -0.75 4.62 3.86 2kllA7 PHE 82 HB2 -0.14 -0.07 -0.03 -0.04 3.15 2.88 2kllA7 PHE 82 HB3 -0.07 0.02 -0.17 -0.04 3.06 2.80 2kllA7 PHE 82 HD2 -0.06 -0.08 -0.11 -0.04 7.28 6.98 2kllA7 PHE 82 HE2 0.01 0.01 -0.00 -0.04 7.38 7.36 2kllA7 PHE 82 HZ 0.01 0.04 0.01 -0.04 7.32 7.34 2kllA7 TRP 83 H 0.32 0.49 0.32 -0.55 7.97 8.55 2kllA7 TRP 83 HA -0.03 0.22 0.95 -0.75 4.62 5.01 2kllA7 TRP 83 HB2 0.06 -0.02 0.16 -0.04 3.23 3.39 2kllA7 TRP 83 HB3 -0.22 0.02 0.16 -0.04 3.23 3.16 2kllA7 TRP 83 HD1 -0.09 -0.02 -0.14 -0.04 7.22 6.94 2kllA7 TRP 83 HE1 -0.03 -0.04 -0.07 -0.04 10.20 10.01 2kllA7 TRP 83 HE3 0.04 -0.16 0.11 -0.04 7.59 7.54 2kllA7 TRP 83 HZ2 -0.02 -0.06 -0.01 -0.04 7.44 7.32 2kllA7 TRP 83 HZ3 -0.04 0.11 -0.04 -0.04 7.13 7.13 2kllA7 TRP 83 HH2 -0.03 -0.09 -0.03 -0.04 7.19 7.00 2kllA7 LEU 84 H 0.14 0.35 0.31 -0.55 8.37 8.63 2kllA7 LEU 84 HA 0.09 0.11 0.65 -0.75 4.35 4.44 2kllA7 LEU 84 HB2 0.01 0.09 0.26 -0.04 1.64 1.96 2kllA7 LEU 84 HB3 -0.00 -0.05 -0.07 -0.04 1.64 1.48 2kllA7 LEU 84 HG -0.03 -0.02 -0.14 -0.04 1.64 1.40 2kllA7 LEU 84 HD13 -0.18 0.03 -0.20 -0.04 0.93 0.53 2kllA7 LEU 84 HD23 -0.26 -0.03 -0.10 -0.04 0.89 0.46 2kllA7 HIS 85 H 0.23 0.58 0.28 -0.55 8.41 8.95 2kllA7 HIS 85 HA 0.14 0.28 0.85 -0.75 4.63 5.15 2kllA7 HIS 85 HB2 0.18 0.01 0.01 -0.04 3.26 3.43 2kllA7 HIS 85 HB3 0.00 -0.03 -0.09 -0.04 3.20 3.04 2kllA7 HIS 85 HD2 -0.08 -0.12 -0.18 -0.04 6.97 6.55 2kllA7 HIS 85 HE1 0.32 0.14 -0.01 -0.04 7.75 8.16 2kllA7 ALA 86 H 0.23 0.33 0.12 -0.55 8.40 8.53 2kllA7 ALA 86 HA 0.15 0.05 0.57 -0.75 4.34 4.36 2kllA7 ALA 86 HB3 0.24 0.01 -0.03 -0.04 1.41 1.58 2kllA7 ASN 87 H 0.07 0.50 0.23 -0.55 8.53 8.79 2kllA7 ASN 87 HA 0.00 0.19 1.00 -0.75 4.76 5.20 2kllA7 ASN 87 HB2 0.03 0.09 0.26 -0.04 2.88 3.22 2kllA7 ASN 87 HB3 -0.01 -0.13 0.10 -0.04 2.79 2.71 2kllA7 ASN 87 HD21 0.12 0.03 -0.08 -0.04 7.03 7.07 2kllA7 ASN 87 HD22 0.07 -0.03 -0.03 -0.04 7.74 7.71 2kllA7 ASN 88 H -0.03 0.28 0.11 -0.55 8.53 8.34 2kllA7 ASN 88 HA -0.17 0.11 0.48 -0.75 4.76 4.43 2kllA7 ASN 88 HB2 -0.09 0.07 0.13 -0.04 2.88 2.95 2kllA7 ASN 88 HB3 -0.04 0.02 0.04 -0.04 2.79 2.77 2kllA7 ASN 88 HD21 -0.03 0.04 -0.01 -0.04 7.03 6.98 2kllA7 ASN 88 HD22 -0.03 0.01 -0.03 -0.04 7.74 7.64 2kllA7 LYS 89 H -0.07 -0.06 -0.66 -0.55 8.42 7.08 2kllA7 LYS 89 HA -0.08 0.18 0.54 -0.75 4.32 4.20 2kllA7 LYS 89 HB2 -0.04 0.00 0.05 -0.04 1.87 1.84 2kllA7 LYS 89 HB3 -0.03 -0.07 0.07 -0.04 1.79 1.72 2kllA7 LYS 89 HG2 -0.01 0.01 -0.04 -0.04 1.46 1.38 2kllA7 LYS 89 HG3 -0.02 0.04 -0.23 -0.04 1.46 1.22 2kllA7 LYS 89 HD2 -0.03 0.04 0.08 -0.04 1.69 1.74 2kllA7 LYS 89 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 2kllA7 LYS 89 HE2 -0.00 0.01 -0.01 -0.04 2.99 2.94 2kllA7 LYS 89 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 2kllA7 GLU 90 H -0.05 0.05 -0.02 -0.55 8.60 8.04 2kllA7 GLU 90 HA 0.02 0.28 0.84 -0.75 4.29 4.68 2kllA7 GLU 90 HB2 0.04 -0.04 0.02 -0.04 2.09 2.06 2kllA7 GLU 90 HB3 0.06 0.04 0.14 -0.04 1.99 2.19 2kllA7 GLU 90 HG2 0.03 0.10 -0.07 -0.04 2.34 2.35 2kllA7 GLU 90 HG3 0.01 -0.11 -0.30 -0.04 2.34 1.90 2kllA7 HIS 91 H -0.23 0.08 -0.16 -0.55 8.41 7.56 2kllA7 HIS 91 HA 0.04 0.05 0.36 -0.75 4.63 4.32 2kllA7 HIS 91 HB2 0.03 0.17 -0.04 -0.04 3.26 3.38 2kllA7 HIS 91 HB3 0.03 0.06 0.25 -0.04 3.20 3.49 2kllA7 HIS 91 HD2 0.01 -0.03 0.00 -0.04 6.97 6.90 2kllA7 HIS 91 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 2kllA7 SER 92 H 0.06 0.23 0.06 -0.55 8.46 8.26 2kllA7 SER 92 HA 0.10 0.08 0.91 -0.75 4.49 4.83 2kllA7 SER 92 HB2 0.08 -0.09 -0.07 -0.04 3.95 3.83 2kllA7 SER 92 HB3 0.12 0.08 0.03 -0.04 3.93 4.12 2kllA7 VAL 93 H 0.09 0.24 0.03 -0.55 8.24 8.05 2kllA7 VAL 93 HA 0.11 0.25 1.00 -0.75 4.13 4.73 2kllA7 VAL 93 HB 0.04 -0.07 -0.16 -0.04 2.12 1.89 2kllA7 VAL 93 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.85 2kllA7 VAL 93 HG23 0.05 0.02 -0.38 -0.04 0.95 0.60 2kllA7 GLU 94 H 0.15 0.62 0.29 -0.55 8.60 9.12 2kllA7 GLU 94 HA 0.01 0.18 0.88 -0.75 4.29 4.60 2kllA7 GLU 94 HB2 0.15 0.02 -0.03 -0.04 2.09 2.19 2kllA7 GLU 94 HB3 -0.21 0.02 0.07 -0.04 1.99 1.83 2kllA7 GLU 94 HG2 0.06 -0.08 -0.41 -0.04 2.34 1.87 2kllA7 GLU 94 HG3 0.03 0.00 -0.08 -0.04 2.34 2.25 2kllA7 LEU 95 H -0.35 0.12 0.10 -0.55 8.37 7.70 2kllA7 LEU 95 HA 0.07 0.40 0.82 -0.75 4.35 4.89 2kllA7 LEU 95 HB2 -0.46 -0.01 0.05 -0.04 1.64 1.17 2kllA7 LEU 95 HB3 -0.03 -0.01 -0.12 -0.04 1.64 1.44 2kllA7 LEU 95 HG -0.04 0.04 -0.25 -0.04 1.64 1.35 2kllA7 LEU 95 HD13 0.09 -0.03 -0.08 -0.04 0.93 0.86 2kllA7 LEU 95 HD23 -0.07 0.01 -0.15 -0.04 0.89 0.64 2kllA7 HIS 96 H 0.38 0.72 0.30 -0.55 8.41 9.26 2kllA7 HIS 96 HA 0.08 0.13 0.77 -0.75 4.63 4.85 2kllA7 HIS 96 HB2 -0.43 0.03 -0.08 -0.04 3.26 2.74 2kllA7 HIS 96 HB3 -0.20 -0.01 -0.11 -0.04 3.20 2.84 2kllA7 HIS 96 HD2 0.01 0.06 -0.45 -0.04 6.97 6.55 2kllA7 HIS 96 HE1 -0.06 -0.02 -0.05 -0.04 7.75 7.58 2kllA7 LYS 97 H 0.17 0.20 0.06 -0.55 8.42 8.30 2kllA7 LYS 97 HA 0.12 0.21 0.88 -0.75 4.32 4.78 2kllA7 LYS 97 HB2 -0.66 -0.09 -0.08 -0.04 1.87 1.00 2kllA7 LYS 97 HB3 -0.13 -0.00 0.15 -0.04 1.79 1.76 2kllA7 LYS 97 HG2 -0.10 0.06 -0.24 -0.04 1.46 1.13 2kllA7 LYS 97 HG3 -0.29 0.07 -0.14 -0.04 1.46 1.07 2kllA7 LYS 97 HD2 -0.76 -0.11 -0.04 -0.04 1.69 0.74 2kllA7 LYS 97 HD3 -0.31 0.00 -0.02 -0.04 1.68 1.32 2kllA7 LYS 97 HE2 -0.12 0.02 -0.07 -0.04 2.99 2.77 2kllA7 LYS 97 HE3 -0.23 0.03 -0.06 -0.04 2.99 2.70 2kllA7 CYS 98 H 0.36 0.23 0.03 -0.55 8.50 8.58 2kllA7 CYS 98 HA 0.05 0.15 0.80 -0.75 4.58 4.83 2kllA7 CYS 98 HB2 0.09 0.12 -0.02 -0.04 2.97 3.11 2kllA7 CYS 98 HB3 0.01 -0.10 0.10 -0.04 2.97 2.94 2kllA7 GLU 99 H 0.03 0.05 0.06 -0.55 8.60 8.19 2kllA7 GLU 99 HA 0.06 0.08 0.35 -0.75 4.29 4.03 2kllA7 GLU 99 HB2 0.00 0.06 0.01 -0.04 2.09 2.12 2kllA7 GLU 99 HB3 0.02 -0.08 0.14 -0.04 1.99 2.03 2kllA7 GLU 99 HG2 0.01 -0.03 0.07 -0.04 2.34 2.35 2kllA7 GLU 99 HG3 0.01 0.02 0.04 -0.04 2.34 2.36 2kllA7 LYS 100 H 0.03 0.05 0.10 -0.55 8.42 8.06 2kllA7 LYS 100 HA 0.03 0.09 0.34 -0.75 4.32 4.03 2kllA7 LYS 100 HB2 0.04 -0.01 0.12 -0.04 1.87 1.98 2kllA7 LYS 100 HB3 0.01 -0.02 0.14 -0.04 1.79 1.88 2kllA7 LYS 100 HG2 0.02 -0.02 -0.01 -0.04 1.46 1.41 2kllA7 LYS 100 HG3 -0.00 0.00 -0.28 -0.04 1.46 1.13 2kllA7 LYS 100 HD2 0.02 0.00 -0.03 -0.04 1.69 1.65 2kllA7 LYS 100 HD3 -0.02 0.02 0.08 -0.04 1.68 1.73 2kllA7 LYS 100 HE2 0.09 0.02 0.01 -0.04 2.99 3.07 2kllA7 LYS 100 HE3 0.09 -0.01 0.03 -0.04 2.99 3.06 2kllA7 PRO 101 HA -0.05 0.04 0.35 -0.51 4.44 4.27 2kllA7 PRO 101 HB2 -0.03 0.02 0.05 -0.04 2.28 2.29 2kllA7 PRO 101 HB3 -0.02 0.01 0.07 -0.04 2.02 2.03 2kllA7 PRO 101 HG2 -0.02 0.00 -0.02 -0.04 2.03 1.95 2kllA7 PRO 101 HG3 -0.01 0.03 0.03 -0.04 2.03 2.03 2kllA7 PRO 101 HD2 -0.00 -0.11 -0.09 -0.04 3.68 3.43 2kllA7 PRO 101 HD3 -0.01 0.11 0.08 -0.04 3.65 3.79 2kllA7 LEU 102 H -0.17 0.23 0.35 -0.55 8.37 8.24 2kllA7 LEU 102 HA -0.26 0.08 0.39 -0.75 4.35 3.80 2kllA7 LEU 102 HB2 -0.57 -0.07 0.09 -0.04 1.64 1.05 2kllA7 LEU 102 HB3 -0.81 -0.01 0.02 -0.04 1.64 0.80 2kllA7 LEU 102 HG -0.54 0.24 0.18 -0.04 1.64 1.48 2kllA7 LEU 102 HD13 -0.99 -0.02 -0.01 -0.04 0.93 -0.14 2kllA7 LEU 102 HD23 -1.26 0.01 -0.03 -0.04 0.89 -0.44 2kllA7 PRO 103 HA -0.02 0.15 0.46 -0.51 4.44 4.53 2kllA7 PRO 103 HB2 -0.04 -0.16 0.12 -0.04 2.28 2.15 2kllA7 PRO 103 HB3 -0.04 0.11 0.11 -0.04 2.02 2.16 2kllA7 PRO 103 HG2 -0.01 -0.09 -0.03 -0.04 2.03 1.86 2kllA7 PRO 103 HG3 -0.02 0.07 0.04 -0.04 2.03 2.08 2kllA7 PRO 103 HD2 -0.14 0.10 0.16 -0.04 3.68 3.76 2kllA7 PRO 103 HD3 -0.07 0.25 0.19 -0.04 3.65 3.98 2kllA7 ASP 104 H -0.01 0.18 0.15 -0.55 8.40 8.17 2kllA7 ASP 104 HA 0.12 0.15 0.40 -0.75 4.63 4.55 2kllA7 ASP 104 HB2 -0.03 -0.04 0.07 -0.04 2.71 2.67 2kllA7 ASP 104 HB3 -0.03 0.06 -0.03 -0.04 2.70 2.67 2kllA7 GLN 105 H -0.07 0.05 -0.18 -0.55 8.47 7.72 2kllA7 GLN 105 HA -0.19 0.01 0.38 -0.75 4.36 3.80 2kllA7 GLN 105 HB2 0.01 0.01 0.01 -0.04 2.15 2.14 2kllA7 GLN 105 HB3 0.00 -0.00 0.11 -0.04 2.02 2.08 2kllA7 GLN 105 HG2 -0.03 -0.00 0.05 -0.04 2.40 2.38 2kllA7 GLN 105 HG3 -0.04 -0.08 0.05 -0.04 2.39 2.29 2kllA7 GLN 105 HE21 -0.03 -0.05 0.02 -0.04 6.97 6.87 2kllA7 GLN 105 HE22 -0.05 0.01 0.01 -0.04 7.69 7.62 2kllA7 ALA 106 H -0.29 0.23 -0.75 -0.55 8.40 7.04 2kllA7 ALA 106 HA -0.62 0.25 0.65 -0.75 4.34 3.86 2kllA7 ALA 106 HB3 -0.69 0.02 0.02 -0.04 1.41 0.72 2kllA7 PHE 107 H -0.36 0.22 -0.14 -0.55 8.34 7.50 2kllA7 PHE 107 HA -0.28 0.16 0.73 -0.75 4.62 4.48 2kllA7 PHE 107 HB2 -0.25 0.01 0.13 -0.04 3.15 3.00 2kllA7 PHE 107 HB3 -0.19 -0.07 -0.06 -0.04 3.06 2.70 2kllA7 PHE 107 HD2 -0.36 -0.03 -0.17 -0.04 7.28 6.68 2kllA7 PHE 107 HE2 -1.27 0.12 -0.18 -0.04 7.38 6.01 2kllA7 PHE 107 HZ -0.53 -0.02 -0.08 -0.04 7.32 6.65 2kllA7 PHE 108 H 0.15 0.57 0.37 -0.55 8.34 8.87 2kllA7 PHE 108 HA 0.09 0.11 1.02 -0.75 4.62 5.08 2kllA7 PHE 108 HB2 0.13 0.03 0.10 -0.04 3.15 3.37 2kllA7 PHE 108 HB3 0.18 -0.02 -0.17 -0.04 3.06 3.00 2kllA7 PHE 108 HD2 -0.01 0.06 -0.07 -0.04 7.28 7.23 2kllA7 PHE 108 HE2 -0.09 -0.04 -0.02 -0.04 7.38 7.19 2kllA7 PHE 108 HZ -0.08 -0.17 -0.22 -0.04 7.32 6.81 2kllA7 VAL 109 H 0.22 0.45 0.14 -0.55 8.24 8.50 2kllA7 VAL 109 HA 0.07 0.11 0.54 -0.75 4.13 4.09 2kllA7 VAL 109 HB 0.23 -0.06 0.07 -0.04 2.12 2.31 2kllA7 VAL 109 HG13 -0.10 0.01 -0.18 -0.04 0.97 0.65 2kllA7 VAL 109 HG23 0.09 -0.00 -0.11 -0.04 0.95 0.89 2kllA7 LEU 110 H 0.02 0.39 0.39 -0.55 8.37 8.62 2kllA7 LEU 110 HA -0.08 0.20 0.68 -0.75 4.35 4.40 2kllA7 LEU 110 HB2 -0.04 -0.03 0.08 -0.04 1.64 1.60 2kllA7 LEU 110 HB3 -0.00 0.06 0.13 -0.04 1.64 1.78 2kllA7 LEU 110 HG -0.31 0.12 0.10 -0.04 1.64 1.51 2kllA7 LEU 110 HD13 -0.14 -0.02 -0.10 -0.04 0.93 0.63 2kllA7 LEU 110 HD23 0.02 -0.02 -0.30 -0.04 0.89 0.55 2kllA7 HIS 111 H -0.05 0.49 0.35 -0.55 8.41 8.66 2kllA7 HIS 111 HA 0.00 0.16 0.90 -0.75 4.63 4.94 2kllA7 HIS 111 HB2 -0.06 -0.07 0.02 -0.04 3.26 3.11 2kllA7 HIS 111 HB3 -0.04 0.06 -0.06 -0.04 3.20 3.12 2kllA7 HIS 111 HD2 0.20 0.04 -0.11 -0.04 6.97 7.06 2kllA7 HIS 111 HE1 0.07 -0.02 -0.03 -0.04 7.75 7.72 2kllA7 ASN 112 H 0.05 0.17 0.14 -0.55 8.53 8.36 2kllA7 ASN 112 HA -0.00 0.12 0.82 -0.75 4.76 4.94 2kllA7 ASN 112 HB2 0.02 -0.02 0.14 -0.04 2.88 2.96 2kllA7 ASN 112 HB3 0.01 0.16 0.02 -0.04 2.79 2.94 2kllA7 ASN 112 HD21 0.03 0.14 -0.04 -0.04 7.03 7.12 2kllA7 ASN 112 HD22 0.04 -0.03 -0.06 -0.04 7.74 7.65 2kllA7 MET 113 H -0.00 0.30 0.22 -0.55 8.47 8.45 2kllA7 MET 113 HA -0.13 0.18 0.89 -0.75 4.52 4.70 2kllA7 MET 113 HB2 0.07 -0.04 -0.02 -0.04 2.15 2.13 2kllA7 MET 113 HB3 -0.15 -0.02 -0.01 -0.04 2.03 1.81 2kllA7 MET 113 HG2 -0.16 -0.01 -0.18 -0.04 2.63 2.24 2kllA7 MET 113 HG3 -0.11 0.04 -0.22 -0.04 2.56 2.23 2kllA7 MET 113 HE3 -0.11 -0.02 -0.02 -0.04 2.10 1.90 2kllA7 HIS 114 H 0.08 0.24 0.15 -0.55 8.41 8.33 2kllA7 HIS 114 HA -0.02 0.26 0.84 -0.75 4.63 4.96 2kllA7 HIS 114 HB2 -0.01 -0.11 0.12 -0.04 3.26 3.21 2kllA7 HIS 114 HB3 -0.00 -0.17 0.23 -0.04 3.20 3.21 2kllA7 HIS 114 HD2 -0.05 -0.03 0.03 -0.04 6.97 6.88 2kllA7 HIS 114 HE1 -0.17 0.14 -0.08 -0.04 7.75 7.60 2kllA7 SER 115 H 0.17 0.12 0.16 -0.55 8.46 8.35 2kllA7 SER 115 HA 0.05 0.13 0.42 -0.75 4.49 4.34 2kllA7 SER 115 HB2 0.08 -0.10 0.19 -0.04 3.95 4.07 2kllA7 SER 115 HB3 0.05 0.06 0.04 -0.04 3.93 4.05 2kllA7 ASN 116 H 0.10 -0.05 0.05 -0.55 8.53 8.09 2kllA7 ASN 116 HA 0.07 0.28 0.89 -0.75 4.76 5.25 2kllA7 ASN 116 HB2 0.06 0.00 -0.04 -0.04 2.88 2.87 2kllA7 ASN 116 HB3 0.08 -0.03 0.01 -0.04 2.79 2.82 2kllA7 ASN 116 HD21 0.06 0.03 0.05 -0.04 7.03 7.12 2kllA7 ASN 116 HD22 0.07 0.04 0.08 -0.04 7.74 7.89 2kllA7 CYS 117 H 0.12 -0.21 -0.07 -0.55 8.50 7.79 2kllA7 CYS 117 HA 0.11 0.40 0.60 -0.75 4.58 4.94 2kllA7 CYS 117 HB2 0.16 -0.15 0.10 -0.04 2.97 3.03 2kllA7 CYS 117 HB3 0.04 0.06 0.08 -0.04 2.97 3.10 2kllA7 VAL 118 H 0.11 0.44 0.45 -0.55 8.24 8.69 2kllA7 VAL 118 HA -0.03 0.15 1.00 -0.75 4.13 4.51 2kllA7 VAL 118 HB -0.21 0.00 0.04 -0.04 2.12 1.92 2kllA7 VAL 118 HG13 0.04 0.03 -0.26 -0.04 0.97 0.74 2kllA7 VAL 118 HG23 -0.04 0.03 -0.16 -0.04 0.95 0.73 2kllA7 SER 119 H -0.18 0.49 0.37 -0.55 8.46 8.59 2kllA7 SER 119 HA -0.04 0.19 0.87 -0.75 4.49 4.76 2kllA7 SER 119 HB2 -0.17 -0.08 0.06 -0.04 3.95 3.72 2kllA7 SER 119 HB3 -0.18 0.22 -0.02 -0.04 3.93 3.91 2kllA7 PHE 120 H 0.21 0.23 0.09 -0.55 8.34 8.32 2kllA7 PHE 120 HA 0.10 0.23 0.80 -0.75 4.62 4.99 2kllA7 PHE 120 HB2 -0.19 -0.13 0.16 -0.04 3.15 2.95 2kllA7 PHE 120 HB3 -0.19 0.06 -0.07 -0.04 3.06 2.83 2kllA7 PHE 120 HD2 -0.28 0.06 -0.13 -0.04 7.28 6.89 2kllA7 PHE 120 HE2 -0.40 0.01 -0.20 -0.04 7.38 6.75 2kllA7 PHE 120 HZ -0.11 -0.00 -0.22 -0.04 7.32 6.95 2kllA7 GLU 121 H 0.37 0.60 0.00 -0.55 8.60 9.03 2kllA7 GLU 121 HA 0.30 0.27 0.72 -0.75 4.29 4.83 2kllA7 GLU 121 HB2 0.67 -0.05 0.01 -0.04 2.09 2.68 2kllA7 GLU 121 HB3 0.43 0.13 0.13 -0.04 1.99 2.63 2kllA7 GLU 121 HG2 0.13 0.14 -0.23 -0.04 2.34 2.34 2kllA7 GLU 121 HG3 -0.07 -0.00 0.06 -0.04 2.34 2.29 2kllA7 CYS 122 H 0.09 0.64 0.33 -0.55 8.50 9.02 2kllA7 CYS 122 HA 0.30 0.08 0.57 -0.75 4.58 4.77 2kllA7 CYS 122 HB2 0.06 0.24 0.22 -0.04 2.97 3.45 2kllA7 CYS 122 HB3 0.10 -0.15 0.03 -0.04 2.97 2.91 2kllA7 LYS 123 H 0.01 0.36 0.27 -0.55 8.42 8.50 2kllA7 LYS 123 HA 0.05 0.08 0.34 -0.75 4.32 4.04 2kllA7 LYS 123 HB2 -0.01 0.13 0.14 -0.04 1.87 2.09 2kllA7 LYS 123 HB3 -0.05 0.06 0.05 -0.04 1.79 1.81 2kllA7 LYS 123 HG2 -0.00 -0.04 -0.02 -0.04 1.46 1.35 2kllA7 LYS 123 HG3 0.02 -0.02 0.02 -0.04 1.46 1.43 2kllA7 LYS 123 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.61 2kllA7 LYS 123 HD3 -0.03 -0.08 0.04 -0.04 1.68 1.57 2kllA7 LYS 123 HE2 -0.07 0.01 -0.05 -0.04 2.99 2.83 2kllA7 LYS 123 HE3 -0.17 0.00 -0.05 -0.04 2.99 2.74 2kllA7 THR 124 H -0.00 0.00 -0.34 -0.55 8.28 7.39 2kllA7 THR 124 HA -0.01 0.16 0.58 -0.75 4.39 4.37 2kllA7 THR 124 HB -0.01 0.02 0.01 -0.04 4.32 4.30 2kllA7 THR 124 HG23 -0.03 0.01 -0.11 -0.04 1.22 1.04 2kllA7 ASP 125 H 0.02 0.04 -0.46 -0.55 8.40 7.46 2kllA7 ASP 125 HA 0.00 0.24 0.78 -0.75 4.63 4.90 2kllA7 ASP 125 HB2 0.02 -0.11 0.05 -0.04 2.71 2.63 2kllA7 ASP 125 HB3 -0.00 0.05 -0.04 -0.04 2.70 2.66 2kllA7 PRO 126 HA -0.01 0.08 0.48 -0.51 4.44 4.48 2kllA7 PRO 126 HB2 -0.01 0.01 -0.03 -0.04 2.28 2.22 2kllA7 PRO 126 HB3 0.02 0.06 0.05 -0.04 2.02 2.10 2kllA7 PRO 126 HG2 -0.01 0.00 0.10 -0.04 2.03 2.08 2kllA7 PRO 126 HG3 0.00 0.05 0.03 -0.04 2.03 2.07 2kllA7 PRO 126 HD2 -0.01 0.08 0.15 -0.04 3.68 3.87 2kllA7 PRO 126 HD3 0.00 0.20 -0.11 -0.04 3.65 3.71 2kllA7 GLY 127 H -0.15 0.18 0.15 -0.55 8.43 8.07 2kllA7 GLY 127 HA2 -0.19 0.01 0.33 -0.51 4.01 3.65 2kllA7 GLY 127 HA3 -0.14 0.21 0.81 -0.51 4.01 4.37 2kllA7 VAL 128 H -0.28 0.32 -0.19 -0.55 8.24 7.54 2kllA7 VAL 128 HA -0.47 0.10 0.88 -0.75 4.13 3.88 2kllA7 VAL 128 HB -0.10 0.01 -0.15 -0.04 2.12 1.84 2kllA7 VAL 128 HG13 -0.03 -0.00 -0.03 -0.04 0.97 0.86 2kllA7 VAL 128 HG23 0.00 -0.01 -0.57 -0.04 0.95 0.33 2kllA7 PHE 129 H -0.11 0.62 0.16 -0.55 8.34 8.46 2kllA7 PHE 129 HA 0.13 0.31 0.91 -0.75 4.62 5.22 2kllA7 PHE 129 HB2 0.12 0.08 -0.03 -0.04 3.15 3.28 2kllA7 PHE 129 HB3 0.13 -0.17 -0.18 -0.04 3.06 2.81 2kllA7 PHE 129 HD2 0.08 0.02 -0.08 -0.04 7.28 7.26 2kllA7 PHE 129 HE2 -0.05 0.05 0.00 -0.04 7.38 7.34 2kllA7 PHE 129 HZ -0.05 -0.02 -0.03 -0.04 7.32 7.18 2kllA7 ILE 130 H 0.24 0.53 0.25 -0.55 8.25 8.72 2kllA7 ILE 130 HA 0.10 0.03 0.46 -0.75 4.18 4.01 2kllA7 ILE 130 HB -0.12 -0.02 0.05 -0.04 1.89 1.76 2kllA7 ILE 130 HG12 -0.12 -0.08 -0.11 -0.04 1.49 1.15 2kllA7 ILE 130 HG13 -0.06 0.23 0.07 -0.04 1.21 1.40 2kllA7 ILE 130 HG23 -0.11 -0.02 -0.13 -0.04 0.93 0.64 2kllA7 ILE 130 HD13 -0.97 -0.00 -0.10 -0.04 0.88 -0.23 2kllA7 GLY 131 H 0.14 0.39 0.39 -0.55 8.43 8.81 2kllA7 GLY 131 HA2 0.56 0.15 0.51 -0.51 4.01 4.73 2kllA7 GLY 131 HA3 0.22 0.06 0.14 -0.51 4.01 3.92 2kllA7 VAL 132 H 0.02 0.29 0.13 -0.55 8.24 8.14 2kllA7 VAL 132 HA -0.03 0.25 0.49 -0.75 4.13 4.09 2kllA7 VAL 132 HB -0.07 0.01 0.11 -0.04 2.12 2.12 2kllA7 VAL 132 HG13 -0.04 0.01 -0.42 -0.04 0.97 0.48 2kllA7 VAL 132 HG23 -0.03 -0.01 -0.13 -0.04 0.95 0.73 2kllA7 LYS 133 H -0.19 0.48 0.26 -0.55 8.42 8.41 2kllA7 LYS 133 HA -0.05 0.10 0.45 -0.75 4.32 4.07 2kllA7 LYS 133 HB2 -0.14 0.08 0.05 -0.04 1.87 1.82 2kllA7 LYS 133 HB3 -0.30 -0.26 0.22 -0.04 1.79 1.41 2kllA7 LYS 133 HG2 -0.05 0.02 0.01 -0.04 1.46 1.40 2kllA7 LYS 133 HG3 -0.04 0.02 -0.13 -0.04 1.46 1.26 2kllA7 LYS 133 HD2 -0.03 0.01 -0.04 -0.04 1.69 1.60 2kllA7 LYS 133 HD3 -0.03 0.03 -0.07 -0.04 1.68 1.57 2kllA7 LYS 133 HE2 -0.02 -0.01 -0.04 -0.04 2.99 2.89 2kllA7 LYS 133 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2kllA7 ASP 134 H -0.17 0.04 0.14 -0.55 8.40 7.87 2kllA7 ASP 134 HA 0.00 0.22 0.71 -0.75 4.63 4.81 2kllA7 ASP 134 HB2 0.04 0.03 0.09 -0.04 2.71 2.83 2kllA7 ASP 134 HB3 0.11 -0.11 0.18 -0.04 2.70 2.84 2kllA7 ASN 135 H 0.06 -0.08 0.18 -0.55 8.53 8.14 2kllA7 ASN 135 HA 0.04 0.20 0.53 -0.75 4.76 4.78 2kllA7 ASN 135 HB2 0.18 -0.02 0.02 -0.04 2.88 3.02 2kllA7 ASN 135 HB3 0.18 -0.03 0.24 -0.04 2.79 3.14 2kllA7 ASN 135 HD21 0.07 -0.02 0.12 -0.04 7.03 7.17 2kllA7 ASN 135 HD22 0.05 -0.01 0.04 -0.04 7.74 7.78 2kllA7 HIS 136 H -0.14 -0.10 0.18 -0.55 8.41 7.81 2kllA7 HIS 136 HA -0.12 0.15 0.63 -0.75 4.63 4.54 2kllA7 HIS 136 HB2 -0.17 -0.08 0.20 -0.04 3.26 3.18 2kllA7 HIS 136 HB3 -0.31 0.32 0.01 -0.04 3.20 3.18 2kllA7 HIS 136 HD2 -0.07 -0.15 0.05 -0.04 6.97 6.76 2kllA7 HIS 136 HE1 -0.00 0.04 0.04 -0.04 7.75 7.79 2kllA7 LEU 137 H 0.04 0.13 0.11 -0.55 8.37 8.11 2kllA7 LEU 137 HA 0.02 0.16 0.39 -0.75 4.35 4.17 2kllA7 LEU 137 HB2 0.06 0.04 0.08 -0.04 1.64 1.78 2kllA7 LEU 137 HB3 0.03 -0.01 -0.01 -0.04 1.64 1.60 2kllA7 LEU 137 HG -0.01 -0.06 -0.09 -0.04 1.64 1.44 2kllA7 LEU 137 HD13 0.11 0.01 -0.11 -0.04 0.93 0.91 2kllA7 LEU 137 HD23 0.21 0.01 -0.23 -0.04 0.89 0.83 2kllA7 ALA 138 H 0.03 0.37 0.38 -0.55 8.40 8.63 2kllA7 ALA 138 HA 0.05 -0.06 0.65 -0.75 4.34 4.22 2kllA7 ALA 138 HB3 -0.07 0.09 0.04 -0.04 1.41 1.43 2kllA7 LEU 139 H 0.10 0.48 -0.04 -0.55 8.37 8.36 2kllA7 LEU 139 HA 0.09 0.04 0.31 -0.75 4.35 4.03 2kllA7 LEU 139 HB2 0.18 -0.01 0.08 -0.04 1.64 1.85 2kllA7 LEU 139 HB3 0.12 0.02 -0.10 -0.04 1.64 1.65 2kllA7 LEU 139 HG 0.11 0.05 -0.21 -0.04 1.64 1.55 2kllA7 LEU 139 HD13 0.09 -0.05 -0.39 -0.04 0.93 0.54 2kllA7 LEU 139 HD23 0.09 0.00 -0.22 -0.04 0.89 0.73 2kllA7 ILE 140 H 0.10 0.53 0.36 -0.55 8.25 8.69 2kllA7 ILE 140 HA 0.02 0.10 0.80 -0.75 4.18 4.35 2kllA7 ILE 140 HB 0.14 0.05 0.06 -0.04 1.89 2.09 2kllA7 ILE 140 HG12 0.02 -0.02 -0.25 -0.04 1.49 1.20 2kllA7 ILE 140 HG13 0.06 0.27 -0.13 -0.04 1.21 1.38 2kllA7 ILE 140 HG23 0.06 -0.02 -0.21 -0.04 0.93 0.72 2kllA7 ILE 140 HD13 0.04 -0.04 -0.44 -0.04 0.88 0.40 2kllA7 LYS 141 H -0.02 0.23 0.09 -0.55 8.42 8.17 2kllA7 LYS 141 HA -0.13 0.06 0.91 -0.75 4.32 4.40 2kllA7 LYS 141 HB2 -0.08 -0.05 -0.09 -0.04 1.87 1.61 2kllA7 LYS 141 HB3 -0.05 -0.00 0.11 -0.04 1.79 1.81 2kllA7 LYS 141 HG2 -0.04 -0.06 -0.36 -0.04 1.46 0.96 2kllA7 LYS 141 HG3 -0.14 0.19 -0.51 -0.04 1.46 0.95 2kllA7 LYS 141 HD2 -0.05 0.02 -0.15 -0.04 1.69 1.47 2kllA7 LYS 141 HD3 -0.05 -0.01 -0.18 -0.04 1.68 1.39 2kllA7 LYS 141 HE2 -0.02 0.01 -0.06 -0.04 2.99 2.88 2kllA7 LYS 141 HE3 -0.04 -0.01 -0.04 -0.04 2.99 2.87 2kllA7 VAL 142 H 0.17 0.30 0.24 -0.55 8.24 8.39 2kllA7 VAL 142 HA 0.07 0.11 0.92 -0.75 4.13 4.48 2kllA7 VAL 142 HB 0.29 0.02 0.06 -0.04 2.12 2.45 2kllA7 VAL 142 HG13 0.07 0.08 -0.11 -0.04 0.97 0.97 2kllA7 VAL 142 HG23 0.12 0.01 -0.18 -0.04 0.95 0.85 2kllA7 ASP 143 H 0.05 0.12 0.12 -0.55 8.40 8.14 2kllA7 ASP 143 HA 0.05 0.12 0.51 -0.75 4.63 4.56 2kllA7 ASP 143 HB2 0.02 0.05 0.08 -0.04 2.71 2.81 2kllA7 ASP 143 HB3 0.02 -0.07 0.08 -0.04 2.70 2.68 2kllA7 SER 144 H 0.04 0.16 0.18 -0.55 8.46 8.30 2kllA7 SER 144 HA 0.03 0.06 0.45 -0.75 4.49 4.27 2kllA7 SER 144 HB2 0.02 0.01 0.12 -0.04 3.95 4.05 2kllA7 SER 144 HB3 0.00 0.03 0.05 -0.04 3.93 3.97 2kllA7 SER 145 H -0.01 0.17 0.15 -0.55 8.46 8.23 2kllA7 SER 145 HA -0.01 0.01 0.32 -0.75 4.49 4.05 2kllA7 SER 145 HB2 -0.00 0.24 -0.04 -0.04 3.95 4.12 2kllA7 SER 145 HB3 -0.00 0.00 0.15 -0.04 3.93 4.04 2kllA7 GLU 146 H 0.01 0.15 -1.00 -0.55 8.60 7.22 2kllA7 GLU 146 HA 0.01 0.20 0.75 -0.75 4.29 4.49 2kllA7 GLU 146 HB2 0.01 0.07 -0.14 -0.04 2.09 1.99 2kllA7 GLU 146 HB3 0.02 0.01 0.02 -0.04 1.99 1.99 2kllA7 GLU 146 HG2 0.01 -0.03 -0.03 -0.04 2.34 2.25 2kllA7 GLU 146 HG3 0.01 -0.01 -0.16 -0.04 2.34 2.14 2kllA7 ASN 147 H 0.02 0.36 -0.03 -0.55 8.53 8.33 2kllA7 ASN 147 HA 0.01 0.19 0.73 -0.75 4.76 4.93 2kllA7 ASN 147 HB2 0.03 0.00 0.11 -0.04 2.88 2.98 2kllA7 ASN 147 HB3 0.01 -0.03 0.13 -0.04 2.79 2.86 2kllA7 ASN 147 HD21 0.01 -0.05 0.02 -0.04 7.03 6.96 2kllA7 ASN 147 HD22 0.01 0.02 -0.03 -0.04 7.74 7.70 2kllA7 LEU 148 H -0.00 0.23 -0.15 -0.55 8.37 7.90 2kllA7 LEU 148 HA -0.02 0.18 0.49 -0.75 4.35 4.25 2kllA7 LEU 148 HB2 -0.02 0.04 -0.01 -0.04 1.64 1.61 2kllA7 LEU 148 HB3 -0.05 0.10 0.10 -0.04 1.64 1.74 2kllA7 LEU 148 HG -0.01 -0.13 0.03 -0.04 1.64 1.48 2kllA7 LEU 148 HD13 -0.04 0.03 0.06 -0.04 0.93 0.93 2kllA7 LEU 148 HD23 -0.04 0.01 0.00 -0.04 0.89 0.82 2kllA7 CYS 149 H -0.00 0.03 -0.50 -0.55 8.50 7.48 2kllA7 CYS 149 HA -0.02 0.19 0.49 -0.75 4.58 4.48 2kllA7 CYS 149 HB2 -0.00 0.01 -0.03 -0.04 2.97 2.90 2kllA7 CYS 149 HB3 -0.01 0.02 0.11 -0.04 2.97 3.05 2kllA7 THR 150 H -0.01 0.21 -0.75 -0.55 8.28 7.18 2kllA7 THR 150 HA -0.02 0.07 0.59 -0.75 4.39 4.28 2kllA7 THR 150 HB 0.01 -0.13 0.02 -0.04 4.32 4.18 2kllA7 THR 150 HG23 0.01 -0.00 -0.00 -0.04 1.22 1.19 2kllA7 GLU 151 H -0.04 0.26 0.19 -0.55 8.60 8.47 2kllA7 GLU 151 HA -0.18 0.12 0.34 -0.75 4.29 3.82 2kllA7 GLU 151 HB2 0.01 0.02 0.03 -0.04 2.09 2.11 2kllA7 GLU 151 HB3 0.11 -0.08 0.06 -0.04 1.99 2.05 2kllA7 GLU 151 HG2 -0.02 0.02 -0.02 -0.04 2.34 2.29 2kllA7 GLU 151 HG3 -0.01 0.09 0.10 -0.04 2.34 2.48 2kllA7 ASN 152 H -0.03 0.02 -0.41 -0.55 8.53 7.56 2kllA7 ASN 152 HA -0.09 0.05 0.44 -0.75 4.76 4.42 2kllA7 ASN 152 HB2 0.02 -0.05 0.00 -0.04 2.88 2.81 2kllA7 ASN 152 HB3 0.02 0.01 -0.08 -0.04 2.79 2.70 2kllA7 ASN 152 HD21 -0.00 -0.06 -0.04 -0.04 7.03 6.89 2kllA7 ASN 152 HD22 -0.01 0.02 0.09 -0.04 7.74 7.80 2kllA7 ILE 153 H 0.01 0.17 -0.25 -0.55 8.25 7.63 2kllA7 ILE 153 HA 0.23 0.21 0.52 -0.75 4.18 4.38 2kllA7 ILE 153 HB -0.04 -0.04 0.16 -0.04 1.89 1.92 2kllA7 ILE 153 HG12 0.01 -0.03 0.03 -0.04 1.49 1.45 2kllA7 ILE 153 HG13 -0.05 0.06 -0.15 -0.04 1.21 1.04 2kllA7 ILE 153 HG23 0.23 -0.00 -0.06 -0.04 0.93 1.05 2kllA7 ILE 153 HD13 -0.08 -0.02 -0.01 -0.04 0.88 0.73 2kllA7 LEU 154 H -0.10 0.33 -1.03 -0.55 8.37 7.02 2kllA7 LEU 154 HA 0.06 0.21 0.94 -0.75 4.35 4.80 2kllA7 LEU 154 HB2 -0.12 0.05 0.19 -0.04 1.64 1.72 2kllA7 LEU 154 HB3 -0.10 -0.09 0.03 -0.04 1.64 1.44 2kllA7 LEU 154 HG -0.11 0.11 -0.34 -0.04 1.64 1.26 2kllA7 LEU 154 HD13 -0.59 -0.03 -0.12 -0.04 0.93 0.15 2kllA7 LEU 154 HD23 0.05 0.07 -0.14 -0.04 0.89 0.83 2kllA7 PHE 155 H 0.25 0.49 0.36 -0.55 8.34 8.88 2kllA7 PHE 155 HA 0.11 0.23 0.96 -0.75 4.62 5.17 2kllA7 PHE 155 HB2 0.20 0.08 -0.03 -0.04 3.15 3.36 2kllA7 PHE 155 HB3 0.23 -0.07 -0.04 -0.04 3.06 3.14 2kllA7 PHE 155 HD2 0.15 0.01 -0.19 -0.04 7.28 7.21 2kllA7 PHE 155 HE2 0.09 0.14 -0.05 -0.04 7.38 7.52 2kllA7 PHE 155 HZ 0.05 -0.18 -0.20 -0.04 7.32 6.95 2kllA7 LYS 156 H 0.26 0.26 0.30 -0.55 8.42 8.69 2kllA7 LYS 156 HA 0.16 0.25 0.91 -0.75 4.32 4.88 2kllA7 LYS 156 HB2 0.09 0.01 0.06 -0.04 1.87 2.00 2kllA7 LYS 156 HB3 0.09 -0.01 -0.06 -0.04 1.79 1.78 2kllA7 LYS 156 HG2 0.11 0.02 -0.27 -0.04 1.46 1.28 2kllA7 LYS 156 HG3 0.10 0.01 -0.45 -0.04 1.46 1.08 2kllA7 LYS 156 HD2 0.03 -0.02 -0.11 -0.04 1.69 1.55 2kllA7 LYS 156 HD3 0.03 -0.05 -0.12 -0.04 1.68 1.49 2kllA7 LYS 156 HE2 -0.02 0.19 -0.26 -0.04 2.99 2.86 2kllA7 LYS 156 HE3 0.02 -0.04 -0.15 -0.04 2.99 2.77 2kllA7 LEU 157 H 0.15 0.26 0.11 -0.55 8.37 8.34 2kllA7 LEU 157 HA 0.16 0.33 0.86 -0.75 4.35 4.94 2kllA7 LEU 157 HB2 0.20 0.03 0.08 -0.04 1.64 1.90 2kllA7 LEU 157 HB3 0.20 -0.01 -0.13 -0.04 1.64 1.66 2kllA7 LEU 157 HG 0.22 -0.06 -0.32 -0.04 1.64 1.44 2kllA7 LEU 157 HD13 0.23 0.01 -0.14 -0.04 0.93 1.00 2kllA7 LEU 157 HD23 0.19 0.03 -0.30 -0.04 0.89 0.76 2kllA7 SER 158 H 0.12 0.49 0.20 -0.55 8.46 8.73 2kllA7 SER 158 HA 0.09 0.19 0.93 -0.75 4.49 4.95 2kllA7 SER 158 HB2 0.08 -0.00 0.16 -0.04 3.95 4.14 2kllA7 SER 158 HB3 0.06 -0.02 -0.04 -0.04 3.93 3.89 2kllA7 GLU 159 H 0.10 0.25 0.06 -0.55 8.60 8.47 2kllA7 GLU 159 HA 0.12 0.13 0.85 -0.75 4.29 4.64 2kllA7 GLU 159 HB2 0.13 0.01 0.12 -0.04 2.09 2.30 2kllA7 GLU 159 HB3 0.26 0.13 0.10 -0.04 1.99 2.44 2kllA7 GLU 159 HG2 0.09 -0.01 0.11 -0.04 2.34 2.49 2kllA7 GLU 159 HG3 0.05 -0.02 0.21 -0.04 2.34 2.54 2kllA7 THR 160 H 0.07 0.19 -0.08 -0.55 8.28 7.92 2kllA7 THR 160 HA 0.04 0.18 0.39 -0.75 4.39 4.24 2kllA7 THR 160 HB 0.04 0.13 -0.12 -0.04 4.32 4.32 2kllA7 THR 160 HG23 0.04 -0.02 -0.23 -0.04 1.22 0.97