============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 32 rings ring int. center anis. iso. TYR 17 0.840 27.775 76.667 42.470 -99.200 -91.000 PHE 20 1.000 32.532 70.507 42.631 -99.200 -91.000 TYR 29 0.840 32.664 64.162 43.359 -99.200 -91.000 PHE 48 1.000 35.521 72.839 51.083 -99.200 -91.000 TYR 49 0.840 36.955 70.637 55.315 -99.200 -91.000 HIS 51 0.900 30.659 79.579 53.397 -99.200 -91.000 TYR 52 0.840 30.220 74.687 49.616 -99.200 -91.000 PHE 67 1.000 20.847 66.764 37.039 -99.200 -91.000 HIS 68 0.900 14.720 74.740 40.633 -99.200 -91.000 HIS 69 0.900 18.614 77.122 33.558 -99.200 -91.000 PHE 71 1.000 16.223 67.441 33.590 -99.200 -91.000 PHE 79 1.000 9.052 65.953 25.059 -99.200 -91.000 TYR 82 0.840 11.386 70.197 29.696 -99.200 -91.000 HIS 85 0.900 16.837 75.396 29.015 -99.200 -91.000 HIS 89 0.900 21.693 75.278 30.305 -99.200 -91.000 PHE 90 1.000 23.814 67.652 29.220 -99.200 -91.000 TYR 107 0.840 25.224 62.367 43.323 -99.200 -91.000 PHE 108 1.000 25.565 64.789 35.427 -99.200 -91.000 PHE 112 1.000 21.136 63.728 32.102 -99.200 -91.000 HIS 118 0.900 8.931 63.823 38.316 -99.200 -91.000 TYR 121 0.840 9.129 56.646 29.630 -99.200 -91.000 TYR 128 0.840 8.047 63.138 20.006 -99.200 -91.000 PHE 138 1.000 12.783 46.258 24.183 -99.200 -91.000 PHE 142 1.000 15.457 51.123 21.381 -99.200 -91.000 PHE 147 1.000 17.607 62.840 25.772 -99.200 -91.000 TRP 153 1.040 27.990 59.415 18.130 -99.200 -91.000 TRP6 153 1.020 26.672 60.949 16.843 -99.200 -91.000 TRP 154 1.040 25.409 66.727 19.344 -99.200 -91.000 TRP6 154 1.020 24.471 68.174 20.962 -99.200 -91.000 HIS 156 0.900 32.277 60.705 24.090 -99.200 -91.000 TYR 168 0.840 19.280 64.129 11.193 -99.200 -91.000 TYR 169 0.840 16.056 60.227 21.014 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kkcA1 SER -2 HA -0.00 0.01 0.17 -0.75 4.49 3.92 3kkcA1 SER -2 HB2 -0.00 0.03 0.08 -0.04 3.95 4.01 3kkcA1 SER -2 HB3 -0.00 -0.30 0.19 -0.04 3.93 3.77 3kkcA1 ASN -1 H -0.00 0.09 0.13 -0.55 8.53 8.21 3kkcA1 ASN -1 HA -0.00 0.22 0.75 -0.75 4.76 4.97 3kkcA1 ASN -1 HB2 -0.00 -0.03 0.11 -0.04 2.88 2.92 3kkcA1 ASN -1 HB3 -0.00 0.01 0.07 -0.04 2.79 2.82 3kkcA1 ASN -1 HD21 -0.00 0.02 -0.00 -0.04 7.03 7.00 3kkcA1 ASN -1 HD22 -0.00 -0.02 0.02 -0.04 7.74 7.69 3kkcA1 ALA 0 H -0.00 0.07 -0.11 -0.55 8.40 7.81 3kkcA1 ALA 0 HA -0.00 0.16 0.69 -0.75 4.34 4.44 3kkcA1 ALA 0 HB3 -0.00 0.03 0.08 -0.04 1.41 1.48 3kkcA1 VAL 2 HA -0.00 -0.04 0.31 -0.75 4.13 3.64 3kkcA1 VAL 2 HB -0.00 0.11 0.12 -0.04 2.12 2.31 3kkcA1 VAL 2 HG13 0.00 -0.03 -0.02 -0.04 0.97 0.89 3kkcA1 VAL 2 HG23 0.00 -0.01 -0.10 -0.04 0.95 0.80 3kkcA1 LYS 3 H 0.00 0.26 -0.77 -0.55 8.42 7.35 3kkcA1 LYS 3 HA 0.01 0.06 0.51 -0.75 4.32 4.15 3kkcA1 LYS 3 HB2 0.00 0.07 0.08 -0.04 1.87 1.98 3kkcA1 LYS 3 HB3 0.00 -0.03 -0.02 -0.04 1.79 1.70 3kkcA1 LYS 3 HG2 0.00 -0.04 0.03 -0.04 1.46 1.42 3kkcA1 LYS 3 HG3 0.00 0.03 0.00 -0.04 1.46 1.45 3kkcA1 LYS 3 HD2 0.00 0.03 0.07 -0.04 1.69 1.75 3kkcA1 LYS 3 HD3 0.00 -0.05 0.02 -0.04 1.68 1.61 3kkcA1 LYS 3 HE2 0.00 -0.04 0.01 -0.04 2.99 2.92 3kkcA1 LYS 3 HE3 0.00 0.10 0.05 -0.04 2.99 3.10 3kkcA1 ASP 4 H 0.00 0.65 0.21 -0.55 8.40 8.71 3kkcA1 ASP 4 HA 0.01 0.04 0.51 -0.75 4.63 4.44 3kkcA1 ASP 4 HB2 -0.00 0.08 0.14 -0.04 2.71 2.89 3kkcA1 ASP 4 HB3 -0.00 0.01 0.10 -0.04 2.70 2.76 3kkcA1 ARG 5 H -0.00 0.22 -0.15 -0.55 8.46 7.98 3kkcA1 ARG 5 HA -0.01 -0.00 0.28 -0.75 4.34 3.86 3kkcA1 ARG 5 HB2 -0.00 0.04 0.12 -0.04 1.90 2.02 3kkcA1 ARG 5 HB3 -0.00 0.06 -0.04 -0.04 1.80 1.78 3kkcA1 ARG 5 HG2 -0.01 -0.01 0.06 -0.04 1.67 1.67 3kkcA1 ARG 5 HG3 -0.01 -0.04 0.05 -0.04 1.67 1.63 3kkcA1 ARG 5 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.18 3kkcA1 ARG 5 HD3 -0.00 0.02 0.02 -0.04 3.22 3.22 3kkcA1 GLN 6 H 0.00 0.20 -1.09 -0.55 8.47 7.04 3kkcA1 GLN 6 HA 0.01 0.07 0.72 -0.75 4.36 4.41 3kkcA1 GLN 6 HB2 0.01 0.23 0.14 -0.04 2.15 2.48 3kkcA1 GLN 6 HB3 0.01 0.04 0.06 -0.04 2.02 2.09 3kkcA1 GLN 6 HG2 0.01 -0.05 0.10 -0.04 2.40 2.42 3kkcA1 GLN 6 HG3 0.01 0.01 0.00 -0.04 2.39 2.37 3kkcA1 GLN 6 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3kkcA1 GLN 6 HE22 0.03 -0.02 -0.12 -0.04 7.69 7.53 3kkcA1 ILE 7 H 0.02 0.56 0.18 -0.55 8.25 8.46 3kkcA1 ILE 7 HA 0.07 0.06 0.67 -0.75 4.18 4.23 3kkcA1 ILE 7 HB 0.16 -0.04 0.11 -0.04 1.89 2.08 3kkcA1 ILE 7 HG12 0.02 0.19 0.26 -0.04 1.49 1.92 3kkcA1 ILE 7 HG13 0.03 -0.03 -0.32 -0.04 1.21 0.85 3kkcA1 ILE 7 HG23 0.04 0.07 0.05 -0.04 0.93 1.05 3kkcA1 ILE 7 HD13 0.04 -0.01 0.00 -0.04 0.88 0.87 3kkcA1 GLN 8 H -0.01 0.51 -0.14 -0.55 8.47 8.29 3kkcA1 GLN 8 HA -0.07 0.07 0.59 -0.75 4.36 4.20 3kkcA1 GLN 8 HB2 -0.02 0.08 0.04 -0.04 2.15 2.20 3kkcA1 GLN 8 HB3 -0.04 -0.02 0.00 -0.04 2.02 1.92 3kkcA1 GLN 8 HG2 -0.03 -0.01 -0.02 -0.04 2.40 2.29 3kkcA1 GLN 8 HG3 -0.01 0.09 -0.05 -0.04 2.39 2.37 3kkcA1 GLN 8 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 3kkcA1 GLN 8 HE22 -0.03 -0.00 -0.03 -0.04 7.69 7.59 3kkcA1 LYS 9 H -0.01 0.36 -0.20 -0.55 8.42 8.01 3kkcA1 LYS 9 HA -0.02 0.06 0.56 -0.75 4.32 4.16 3kkcA1 LYS 9 HB2 -0.01 0.10 0.16 -0.04 1.87 2.09 3kkcA1 LYS 9 HB3 0.00 0.08 0.11 -0.04 1.79 1.94 3kkcA1 LYS 9 HG2 0.00 -0.04 -0.00 -0.04 1.46 1.37 3kkcA1 LYS 9 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 3kkcA1 LYS 9 HD2 -0.00 0.02 0.02 -0.04 1.69 1.68 3kkcA1 LYS 9 HD3 0.00 0.02 -0.02 -0.04 1.68 1.64 3kkcA1 LYS 9 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3kkcA1 LYS 9 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 3kkcA1 THR 10 H -0.00 0.34 -0.34 -0.55 8.28 7.72 3kkcA1 THR 10 HA 0.02 0.13 0.60 -0.75 4.39 4.39 3kkcA1 THR 10 HB 0.08 -0.08 0.00 -0.04 4.32 4.29 3kkcA1 THR 10 HG23 0.04 0.02 0.02 -0.04 1.22 1.25 3kkcA1 LYS 11 H -0.13 0.35 -0.32 -0.55 8.42 7.77 3kkcA1 LYS 11 HA -0.22 0.03 0.48 -0.75 4.32 3.85 3kkcA1 LYS 11 HB2 -0.34 0.22 0.23 -0.04 1.87 1.93 3kkcA1 LYS 11 HB3 -0.18 -0.01 0.02 -0.04 1.79 1.58 3kkcA1 LYS 11 HG2 -0.53 -0.07 0.06 -0.04 1.46 0.88 3kkcA1 LYS 11 HG3 -2.08 0.02 0.04 -0.04 1.46 -0.60 3kkcA1 LYS 11 HD2 -0.31 0.03 0.04 -0.04 1.69 1.42 3kkcA1 LYS 11 HD3 -0.30 0.03 0.03 -0.04 1.68 1.39 3kkcA1 LYS 11 HE2 -0.11 -0.00 0.01 -0.04 2.99 2.84 3kkcA1 LYS 11 HE3 -0.13 -0.01 -0.03 -0.04 2.99 2.78 3kkcA1 VAL 12 H -0.05 0.45 -0.15 -0.55 8.24 7.94 3kkcA1 VAL 12 HA 0.03 -0.01 0.45 -0.75 4.13 3.85 3kkcA1 VAL 12 HB -0.02 0.14 0.15 -0.04 2.12 2.35 3kkcA1 VAL 12 HG13 0.01 -0.01 -0.13 -0.04 0.97 0.80 3kkcA1 VAL 12 HG23 -0.09 0.01 0.05 -0.04 0.95 0.87 3kkcA1 ALA 13 H 0.03 0.37 -0.35 -0.55 8.40 7.90 3kkcA1 ALA 13 HA 0.05 0.02 0.36 -0.75 4.34 4.02 3kkcA1 ALA 13 HB3 0.04 0.05 0.14 -0.04 1.41 1.60 3kkcA1 ILE 14 H 0.12 0.42 -0.21 -0.55 8.25 8.02 3kkcA1 ILE 14 HA 0.09 0.04 0.50 -0.75 4.18 4.04 3kkcA1 ILE 14 HB 0.33 0.15 0.17 -0.04 1.89 2.49 3kkcA1 ILE 14 HG12 0.19 -0.08 0.02 -0.04 1.49 1.58 3kkcA1 ILE 14 HG13 0.15 0.18 0.13 -0.04 1.21 1.63 3kkcA1 ILE 14 HG23 0.25 -0.03 -0.11 -0.04 0.93 1.00 3kkcA1 ILE 14 HD13 0.34 -0.03 -0.01 -0.04 0.88 1.13 3kkcA1 TYR 15 H 0.27 0.57 -0.02 -0.55 8.29 8.55 3kkcA1 TYR 15 HA 0.03 -0.05 0.38 -0.75 4.56 4.17 3kkcA1 TYR 15 HB2 0.08 0.08 0.13 -0.04 3.06 3.32 3kkcA1 TYR 15 HB3 0.04 0.11 0.19 -0.04 2.98 3.29 3kkcA1 TYR 15 HD2 0.04 0.01 -0.10 -0.04 7.15 7.07 3kkcA1 TYR 15 HE2 0.02 -0.01 -0.07 -0.04 6.85 6.75 3kkcA1 ASN 16 H 0.20 0.79 -0.11 -0.55 8.53 8.86 3kkcA1 ASN 16 HA 0.11 -0.04 0.29 -0.75 4.76 4.36 3kkcA1 ASN 16 HB2 0.07 0.13 0.10 -0.04 2.88 3.14 3kkcA1 ASN 16 HB3 0.04 -0.05 0.03 -0.04 2.79 2.77 3kkcA1 ASN 16 HD21 0.03 -0.04 -0.02 -0.04 7.03 6.95 3kkcA1 ASN 16 HD22 0.04 0.02 -0.04 -0.04 7.74 7.71 3kkcA1 ALA 17 H 0.06 0.56 -0.22 -0.55 8.40 8.26 3kkcA1 ALA 17 HA -0.00 -0.01 0.46 -0.75 4.34 4.03 3kkcA1 ALA 17 HB3 0.02 0.02 0.16 -0.04 1.41 1.57 3kkcA1 PHE 18 H 0.12 0.74 -0.05 -0.55 8.34 8.60 3kkcA1 PHE 18 HA -0.11 -0.06 0.39 -0.75 4.62 4.09 3kkcA1 PHE 18 HB2 -0.14 -0.04 0.07 -0.04 3.15 3.00 3kkcA1 PHE 18 HB3 -0.23 0.24 0.17 -0.04 3.06 3.19 3kkcA1 PHE 18 HD2 -0.21 0.02 -0.06 -0.04 7.28 6.99 3kkcA1 PHE 18 HE2 -0.03 0.02 -0.16 -0.04 7.38 7.16 3kkcA1 PHE 18 HZ 0.12 -0.07 -0.06 -0.04 7.32 7.27 3kkcA1 ILE 19 H -0.07 0.47 -0.18 -0.55 8.25 7.92 3kkcA1 ILE 19 HA -0.34 0.05 0.39 -0.75 4.18 3.53 3kkcA1 ILE 19 HB -0.08 0.13 0.14 -0.04 1.89 2.04 3kkcA1 ILE 19 HG12 -0.23 0.03 -0.02 -0.04 1.49 1.24 3kkcA1 ILE 19 HG13 -0.27 0.08 0.01 -0.04 1.21 0.99 3kkcA1 ILE 19 HG23 -0.11 -0.00 -0.21 -0.04 0.93 0.56 3kkcA1 ILE 19 HD13 -0.03 -0.03 -0.02 -0.04 0.88 0.75 3kkcA1 SER 20 H -0.08 0.58 -0.08 -0.55 8.46 8.34 3kkcA1 SER 20 HA -0.09 0.02 0.35 -0.75 4.49 4.02 3kkcA1 SER 20 HB2 -0.05 -0.03 0.10 -0.04 3.95 3.92 3kkcA1 SER 20 HB3 -0.05 0.14 0.18 -0.04 3.93 4.17 3kkcA1 LEU 21 H -0.12 0.46 -0.37 -0.55 8.37 7.80 3kkcA1 LEU 21 HA -0.09 0.06 0.53 -0.75 4.35 4.09 3kkcA1 LEU 21 HB2 -0.11 0.15 0.07 -0.04 1.64 1.72 3kkcA1 LEU 21 HB3 -0.10 -0.10 -0.03 -0.04 1.64 1.38 3kkcA1 LEU 21 HG -0.05 0.07 -0.04 -0.04 1.64 1.58 3kkcA1 LEU 21 HD13 -0.03 0.00 -0.29 -0.04 0.93 0.56 3kkcA1 LEU 21 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 3kkcA1 LEU 22 H -0.26 0.37 -0.40 -0.55 8.37 7.53 3kkcA1 LEU 22 HA -0.21 0.17 0.60 -0.75 4.35 4.16 3kkcA1 LEU 22 HB2 -0.45 0.17 0.20 -0.04 1.64 1.52 3kkcA1 LEU 22 HB3 -0.30 -0.01 0.05 -0.04 1.64 1.34 3kkcA1 LEU 22 HG -0.30 -0.07 0.04 -0.04 1.64 1.27 3kkcA1 LEU 22 HD13 -0.32 0.01 -0.10 -0.04 0.93 0.48 3kkcA1 LEU 22 HD23 -0.99 0.00 -0.09 -0.04 0.89 -0.23 3kkcA1 GLN 23 H -0.14 0.22 -0.61 -0.55 8.47 7.39 3kkcA1 GLN 23 HA -0.13 0.05 0.72 -0.75 4.36 4.25 3kkcA1 GLN 23 HB2 -0.12 0.09 0.13 -0.04 2.15 2.22 3kkcA1 GLN 23 HB3 -0.09 0.02 0.01 -0.04 2.02 1.91 3kkcA1 GLN 23 HG2 -0.10 0.00 0.08 -0.04 2.40 2.34 3kkcA1 GLN 23 HG3 -0.13 -0.09 0.10 -0.04 2.39 2.24 3kkcA1 GLN 23 HE21 -0.09 -0.02 0.06 -0.04 6.97 6.87 3kkcA1 GLN 23 HE22 -0.11 -0.02 0.12 -0.04 7.69 7.64 3kkcA1 GLU 24 H -0.10 0.11 -0.20 -0.55 8.60 7.86 3kkcA1 GLU 24 HA -0.07 0.19 0.79 -0.75 4.29 4.45 3kkcA1 GLU 24 HB2 -0.07 0.02 -0.01 -0.04 2.09 2.00 3kkcA1 GLU 24 HB3 -0.06 -0.04 0.08 -0.04 1.99 1.93 3kkcA1 GLU 24 HG2 -0.08 0.04 0.01 -0.04 2.34 2.28 3kkcA1 GLU 24 HG3 -0.06 -0.03 0.01 -0.04 2.34 2.22 3kkcA1 ASN 25 H -0.10 0.24 -0.03 -0.55 8.53 8.10 3kkcA1 ASN 25 HA -0.05 0.17 0.99 -0.75 4.76 5.12 3kkcA1 ASN 25 HB2 -0.08 0.06 -0.04 -0.04 2.88 2.78 3kkcA1 ASN 25 HB3 -0.06 -0.10 0.03 -0.04 2.79 2.62 3kkcA1 ASN 25 HD21 -0.06 -0.04 -0.06 -0.04 7.03 6.82 3kkcA1 ASN 25 HD22 -0.08 0.62 0.16 -0.04 7.74 8.39 3kkcA1 ASP 26 H -0.03 0.11 0.13 -0.55 8.40 8.06 3kkcA1 ASP 26 HA -0.01 0.18 0.63 -0.75 4.63 4.68 3kkcA1 ASP 26 HB2 -0.01 -0.04 0.13 -0.04 2.71 2.76 3kkcA1 ASP 26 HB3 0.03 -0.14 0.11 -0.04 2.70 2.65 3kkcA1 TYR 27 H 0.12 0.18 0.20 -0.55 8.29 8.24 3kkcA1 TYR 27 HA -0.03 0.15 0.47 -0.75 4.56 4.40 3kkcA1 TYR 27 HB2 -0.01 0.09 0.14 -0.04 3.06 3.24 3kkcA1 TYR 27 HB3 0.03 -0.08 0.17 -0.04 2.98 3.07 3kkcA1 TYR 27 HD2 0.15 0.01 -0.06 -0.04 7.15 7.22 3kkcA1 TYR 27 HE2 0.05 0.02 -0.07 -0.04 6.85 6.81 3kkcA1 SER 28 H 0.11 0.06 -0.03 -0.55 8.46 8.06 3kkcA1 SER 28 HA -0.17 0.08 0.46 -0.75 4.49 4.11 3kkcA1 SER 28 HB2 0.01 0.05 0.06 -0.04 3.95 4.03 3kkcA1 SER 28 HB3 0.09 -0.04 0.11 -0.04 3.93 4.05 3kkcA1 LYS 29 H -0.05 0.01 -0.67 -0.55 8.42 7.16 3kkcA1 LYS 29 HA -0.05 0.13 0.55 -0.75 4.32 4.20 3kkcA1 LYS 29 HB2 -0.02 -0.05 0.02 -0.04 1.87 1.77 3kkcA1 LYS 29 HB3 -0.04 0.01 0.10 -0.04 1.79 1.81 3kkcA1 LYS 29 HG2 -0.04 -0.00 0.11 -0.04 1.46 1.49 3kkcA1 LYS 29 HG3 -0.03 -0.00 0.04 -0.04 1.46 1.43 3kkcA1 LYS 29 HD2 -0.04 -0.05 0.01 -0.04 1.69 1.57 3kkcA1 LYS 29 HD3 -0.05 0.02 -0.27 -0.04 1.68 1.34 3kkcA1 LYS 29 HE2 -0.03 -0.03 0.01 -0.04 2.99 2.90 3kkcA1 LYS 29 HE3 -0.03 0.03 0.01 -0.04 2.99 2.96 3kkcA1 ILE 30 H -0.11 0.30 -0.12 -0.55 8.25 7.76 3kkcA1 ILE 30 HA -0.07 0.12 0.72 -0.75 4.18 4.20 3kkcA1 ILE 30 HB -0.05 -0.08 0.04 -0.04 1.89 1.75 3kkcA1 ILE 30 HG12 -0.10 0.13 -0.05 -0.04 1.49 1.43 3kkcA1 ILE 30 HG13 -0.04 -0.14 -0.54 -0.04 1.21 0.45 3kkcA1 ILE 30 HG23 -0.08 0.08 -0.10 -0.04 0.93 0.79 3kkcA1 ILE 30 HD13 0.17 -0.01 -0.10 -0.04 0.88 0.90 3kkcA1 THR 31 H -0.07 0.14 0.22 -0.55 8.28 8.02 3kkcA1 THR 31 HA -0.08 0.27 0.97 -0.75 4.39 4.79 3kkcA1 THR 31 HB -0.05 -0.10 0.07 -0.04 4.32 4.20 3kkcA1 THR 31 HG23 -0.05 0.07 -0.12 -0.04 1.22 1.08 3kkcA1 VAL 32 H -0.09 0.23 0.16 -0.55 8.24 8.00 3kkcA1 VAL 32 HA -0.31 0.07 0.28 -0.75 4.13 3.42 3kkcA1 VAL 32 HB -0.10 0.02 0.12 -0.04 2.12 2.12 3kkcA1 VAL 32 HG13 -0.63 0.02 -0.09 -0.04 0.97 0.23 3kkcA1 VAL 32 HG23 -0.12 0.03 0.08 -0.04 0.95 0.89 3kkcA1 GLN 33 H -0.09 0.08 -0.37 -0.55 8.47 7.54 3kkcA1 GLN 33 HA -0.10 0.07 0.52 -0.75 4.36 4.10 3kkcA1 GLN 33 HB2 -0.05 0.02 0.03 -0.04 2.15 2.12 3kkcA1 GLN 33 HB3 -0.04 0.06 0.04 -0.04 2.02 2.03 3kkcA1 GLN 33 HG2 -0.03 -0.06 0.02 -0.04 2.40 2.29 3kkcA1 GLN 33 HG3 -0.02 0.07 0.02 -0.04 2.39 2.42 3kkcA1 GLN 33 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.92 3kkcA1 GLN 33 HE22 0.02 0.03 -0.01 -0.04 7.69 7.69 3kkcA1 ASP 34 H -0.08 0.38 -0.00 -0.55 8.40 8.15 3kkcA1 ASP 34 HA -0.05 0.08 0.52 -0.75 4.63 4.43 3kkcA1 ASP 34 HB2 -0.06 0.03 0.13 -0.04 2.71 2.76 3kkcA1 ASP 34 HB3 -0.05 0.06 0.04 -0.04 2.70 2.71 3kkcA1 VAL 35 H -0.13 0.21 -0.26 -0.55 8.24 7.52 3kkcA1 VAL 35 HA -0.06 0.09 0.15 -0.75 4.13 3.55 3kkcA1 VAL 35 HB -0.35 0.11 0.09 -0.04 2.12 1.93 3kkcA1 VAL 35 HG13 -0.14 0.00 -0.10 -0.04 0.97 0.69 3kkcA1 VAL 35 HG23 -0.04 0.00 -0.11 -0.04 0.95 0.76 3kkcA1 ILE 36 H -0.16 0.35 -0.21 -0.55 8.25 7.67 3kkcA1 ILE 36 HA -0.07 0.04 0.60 -0.75 4.18 3.99 3kkcA1 ILE 36 HB -0.08 0.04 0.14 -0.04 1.89 1.95 3kkcA1 ILE 36 HG12 -0.10 0.12 -0.05 -0.04 1.49 1.42 3kkcA1 ILE 36 HG13 -0.28 0.01 0.05 -0.04 1.21 0.95 3kkcA1 ILE 36 HG23 -0.02 0.11 -0.19 -0.04 0.93 0.78 3kkcA1 ILE 36 HD13 -0.12 -0.07 -0.07 -0.04 0.88 0.58 3kkcA1 GLY 37 H -0.06 0.52 -0.06 -0.55 8.43 8.28 3kkcA1 GLY 37 HA2 -0.03 -0.04 0.30 -0.51 4.01 3.73 3kkcA1 GLY 37 HA3 -0.03 0.06 0.33 -0.51 4.01 3.85 3kkcA1 LEU 38 H -0.04 0.14 -0.77 -0.55 8.37 7.15 3kkcA1 LEU 38 HA -0.02 0.17 0.95 -0.75 4.35 4.70 3kkcA1 LEU 38 HB2 -0.02 0.03 0.09 -0.04 1.64 1.70 3kkcA1 LEU 38 HB3 -0.01 -0.02 -0.01 -0.04 1.64 1.56 3kkcA1 LEU 38 HG -0.03 0.01 -0.11 -0.04 1.64 1.47 3kkcA1 LEU 38 HD13 -0.03 0.00 -0.03 -0.04 0.93 0.83 3kkcA1 LEU 38 HD23 -0.02 0.02 -0.01 -0.04 0.89 0.84 3kkcA1 ALA 39 H -0.02 0.38 0.17 -0.55 8.40 8.38 3kkcA1 ALA 39 HA 0.02 0.06 0.30 -0.75 4.34 3.97 3kkcA1 ALA 39 HB3 0.03 -0.03 0.08 -0.04 1.41 1.46 3kkcA1 ASN 40 H -0.00 0.82 -0.20 -0.55 8.53 8.60 3kkcA1 ASN 40 HA 0.00 -0.02 0.16 -0.75 4.76 4.15 3kkcA1 ASN 40 HB2 0.01 0.31 0.05 -0.04 2.88 3.22 3kkcA1 ASN 40 HB3 0.01 -0.12 0.18 -0.04 2.79 2.82 3kkcA1 ASN 40 HD21 -0.00 -0.05 -0.04 -0.04 7.03 6.90 3kkcA1 ASN 40 HD22 0.00 -0.01 -0.12 -0.04 7.74 7.58 3kkcA1 VAL 41 H 0.02 0.08 -0.38 -0.55 8.24 7.41 3kkcA1 VAL 41 HA 0.04 0.16 0.91 -0.75 4.13 4.49 3kkcA1 VAL 41 HB 0.06 0.14 -0.08 -0.04 2.12 2.20 3kkcA1 VAL 41 HG13 0.10 -0.00 -0.07 -0.04 0.97 0.96 3kkcA1 VAL 41 HG23 0.09 -0.01 -0.03 -0.04 0.95 0.96 3kkcA1 GLY 42 H 0.04 0.13 0.09 -0.55 8.43 8.15 3kkcA1 GLY 42 HA2 0.03 0.13 0.24 -0.51 4.01 3.90 3kkcA1 GLY 42 HA3 0.04 0.02 0.32 -0.51 4.01 3.88 3kkcA1 ARG 43 H 0.05 0.18 0.14 -0.55 8.46 8.29 3kkcA1 ARG 43 HA 0.09 0.09 0.35 -0.75 4.34 4.12 3kkcA1 ARG 43 HB2 0.07 0.03 0.12 -0.04 1.90 2.09 3kkcA1 ARG 43 HB3 0.10 -0.01 0.11 -0.04 1.80 1.96 3kkcA1 ARG 43 HG2 0.20 0.04 -0.08 -0.04 1.67 1.79 3kkcA1 ARG 43 HG3 0.42 -0.00 -0.03 -0.04 1.67 2.02 3kkcA1 ARG 43 HD2 0.12 -0.03 0.00 -0.04 3.22 3.27 3kkcA1 ARG 43 HD3 0.11 0.02 0.00 -0.04 3.22 3.32 3kkcA1 SER 44 H 0.10 0.05 -0.22 -0.55 8.46 7.84 3kkcA1 SER 44 HA 0.16 0.12 0.32 -0.75 4.49 4.34 3kkcA1 SER 44 HB2 0.05 0.08 -0.02 -0.04 3.95 4.02 3kkcA1 SER 44 HB3 0.06 0.00 0.05 -0.04 3.93 4.00 3kkcA1 THR 45 H 0.08 0.08 -0.23 -0.55 8.28 7.67 3kkcA1 THR 45 HA -0.02 0.14 0.43 -0.75 4.39 4.19 3kkcA1 THR 45 HB 0.08 0.07 -0.10 -0.04 4.32 4.33 3kkcA1 THR 45 HG23 0.00 0.01 -0.03 -0.04 1.22 1.17 3kkcA1 PHE 46 H 0.20 0.42 -0.15 -0.55 8.34 8.26 3kkcA1 PHE 46 HA 0.09 0.04 0.40 -0.75 4.62 4.40 3kkcA1 PHE 46 HB2 -0.04 0.05 0.02 -0.04 3.15 3.14 3kkcA1 PHE 46 HB3 -0.15 0.08 0.07 -0.04 3.06 3.01 3kkcA1 PHE 46 HD2 -0.51 0.04 -0.04 -0.04 7.28 6.73 3kkcA1 PHE 46 HE2 -0.41 -0.03 -0.10 -0.04 7.38 6.80 3kkcA1 PHE 46 HZ -0.17 -0.12 -0.30 -0.04 7.32 6.68 3kkcA1 TYR 47 H 0.12 0.38 -0.31 -0.55 8.29 7.94 3kkcA1 TYR 47 HA -0.39 0.18 0.26 -0.75 4.56 3.86 3kkcA1 TYR 47 HB2 0.01 0.11 0.07 -0.04 3.06 3.21 3kkcA1 TYR 47 HB3 -0.05 -0.02 0.07 -0.04 2.98 2.94 3kkcA1 TYR 47 HD2 0.04 0.16 0.01 -0.04 7.15 7.32 3kkcA1 TYR 47 HE2 0.14 -0.05 0.02 -0.04 6.85 6.92 3kkcA1 SER 48 H -0.11 0.46 -0.82 -0.55 8.46 7.45 3kkcA1 SER 48 HA -0.13 0.09 0.71 -0.75 4.49 4.41 3kkcA1 SER 48 HB2 -0.19 -0.08 0.12 -0.04 3.95 3.76 3kkcA1 SER 48 HB3 -0.13 0.00 0.12 -0.04 3.93 3.88 3kkcA1 HIS 49 H -0.28 0.55 -0.03 -0.55 8.41 8.11 3kkcA1 HIS 49 HA -0.32 0.17 0.92 -0.75 4.63 4.65 3kkcA1 HIS 49 HB2 -0.50 0.09 0.13 -0.04 3.26 2.93 3kkcA1 HIS 49 HB3 -0.99 -0.08 0.03 -0.04 3.20 2.12 3kkcA1 HIS 49 HD2 -0.06 -0.02 -0.16 -0.04 6.97 6.69 3kkcA1 HIS 49 HE1 -0.07 -0.04 -0.01 -0.04 7.75 7.59 3kkcA1 TYR 50 H -0.39 0.38 0.05 -0.55 8.29 7.78 3kkcA1 TYR 50 HA -0.14 0.12 0.89 -0.75 4.56 4.68 3kkcA1 TYR 50 HB2 -1.07 0.01 0.01 -0.04 3.06 1.96 3kkcA1 TYR 50 HB3 -0.26 -0.03 -0.06 -0.04 2.98 2.59 3kkcA1 TYR 50 HD2 -0.07 -0.02 -0.06 -0.04 7.15 6.96 3kkcA1 TYR 50 HE2 0.05 0.01 -0.02 -0.04 6.85 6.85 3kkcA1 GLU 51 H 0.02 0.19 0.06 -0.55 8.60 8.32 3kkcA1 GLU 51 HA 0.05 0.15 0.39 -0.75 4.29 4.12 3kkcA1 GLU 51 HB2 0.02 0.07 0.11 -0.04 2.09 2.25 3kkcA1 GLU 51 HB3 0.04 -0.09 0.08 -0.04 1.99 1.98 3kkcA1 GLU 51 HG2 0.05 -0.01 -0.10 -0.04 2.34 2.24 3kkcA1 GLU 51 HG3 0.02 0.05 0.05 -0.04 2.34 2.42 3kkcA1 SER 52 H 0.05 0.15 -0.40 -0.55 8.46 7.71 3kkcA1 SER 52 HA 0.28 0.18 0.43 -0.75 4.49 4.62 3kkcA1 SER 52 HB2 0.14 -0.05 0.17 -0.04 3.95 4.16 3kkcA1 SER 52 HB3 0.13 0.32 -0.14 -0.04 3.93 4.20 3kkcA1 LYS 53 H 0.14 0.23 0.15 -0.55 8.42 8.39 3kkcA1 LYS 53 HA 0.01 0.12 0.37 -0.75 4.32 4.07 3kkcA1 LYS 53 HB2 -0.01 0.08 0.07 -0.04 1.87 1.97 3kkcA1 LYS 53 HB3 0.00 -0.02 0.14 -0.04 1.79 1.87 3kkcA1 LYS 53 HG2 0.05 -0.08 0.09 -0.04 1.46 1.48 3kkcA1 LYS 53 HG3 0.14 0.00 -0.27 -0.04 1.46 1.29 3kkcA1 LYS 53 HD2 -0.09 -0.02 0.06 -0.04 1.69 1.59 3kkcA1 LYS 53 HD3 -0.26 0.03 -0.02 -0.04 1.68 1.40 3kkcA1 LYS 53 HE2 -0.24 -0.09 -0.03 -0.04 2.99 2.58 3kkcA1 LYS 53 HE3 -0.13 -0.15 -0.03 -0.04 2.99 2.64 3kkcA1 GLU 54 H 0.07 0.07 -0.41 -0.55 8.60 7.79 3kkcA1 GLU 54 HA 0.11 0.09 0.18 -0.75 4.29 3.93 3kkcA1 GLU 54 HB2 0.06 -0.00 0.05 -0.04 2.09 2.16 3kkcA1 GLU 54 HB3 0.00 0.06 -0.07 -0.04 1.99 1.94 3kkcA1 GLU 54 HG2 -0.05 0.04 -0.01 -0.04 2.34 2.28 3kkcA1 GLU 54 HG3 0.01 -0.02 0.04 -0.04 2.34 2.34 3kkcA1 VAL 55 H -0.00 0.22 -0.27 -0.55 8.24 7.64 3kkcA1 VAL 55 HA -0.03 0.11 0.64 -0.75 4.13 4.10 3kkcA1 VAL 55 HB 0.06 0.05 0.15 -0.04 2.12 2.34 3kkcA1 VAL 55 HG13 0.03 0.00 -0.02 -0.04 0.97 0.95 3kkcA1 VAL 55 HG23 0.10 0.04 -0.01 -0.04 0.95 1.03 3kkcA1 LEU 56 H -0.23 0.37 -0.33 -0.55 8.37 7.63 3kkcA1 LEU 56 HA -0.38 0.11 0.64 -0.75 4.35 3.97 3kkcA1 LEU 56 HB2 -1.01 0.14 0.13 -0.04 1.64 0.86 3kkcA1 LEU 56 HB3 -1.50 0.02 -0.05 -0.04 1.64 0.07 3kkcA1 LEU 56 HG -1.16 0.01 -0.04 -0.04 1.64 0.42 3kkcA1 LEU 56 HD13 -0.26 -0.03 -0.01 -0.04 0.93 0.60 3kkcA1 LEU 56 HD23 -0.74 0.01 -0.06 -0.04 0.89 0.05 3kkcA1 LEU 57 H -0.18 0.30 -0.05 -0.55 8.37 7.90 3kkcA1 LEU 57 HA 0.15 0.07 0.43 -0.75 4.35 4.25 3kkcA1 LEU 57 HB2 -0.35 0.02 0.11 -0.04 1.64 1.38 3kkcA1 LEU 57 HB3 -0.42 0.09 0.11 -0.04 1.64 1.38 3kkcA1 LEU 57 HG -0.08 -0.00 -0.15 -0.04 1.64 1.37 3kkcA1 LEU 57 HD13 0.01 0.01 0.06 -0.04 0.93 0.97 3kkcA1 LEU 57 HD23 -0.94 -0.02 -0.03 -0.04 0.89 -0.14 3kkcA1 LYS 58 H -0.12 0.36 -0.20 -0.55 8.42 7.91 3kkcA1 LYS 58 HA 0.15 0.03 0.31 -0.75 4.32 4.05 3kkcA1 LYS 58 HB2 -0.03 0.02 0.08 -0.04 1.87 1.89 3kkcA1 LYS 58 HB3 -0.01 -0.04 0.18 -0.04 1.79 1.87 3kkcA1 LYS 58 HG2 0.10 0.03 -0.27 -0.04 1.46 1.28 3kkcA1 LYS 58 HG3 0.12 -0.00 -0.03 -0.04 1.46 1.50 3kkcA1 LYS 58 HD2 0.04 -0.05 0.00 -0.04 1.69 1.64 3kkcA1 LYS 58 HD3 0.05 0.03 0.03 -0.04 1.68 1.76 3kkcA1 LYS 58 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 3kkcA1 LYS 58 HE3 0.07 0.03 -0.04 -0.04 2.99 3.01 3kkcA1 GLU 59 H 0.03 0.44 -0.05 -0.55 8.60 8.48 3kkcA1 GLU 59 HA 0.10 -0.01 0.45 -0.75 4.29 4.07 3kkcA1 GLU 59 HB2 0.05 0.05 0.24 -0.04 2.09 2.38 3kkcA1 GLU 59 HB3 0.19 -0.02 0.01 -0.04 1.99 2.12 3kkcA1 GLU 59 HG2 0.10 -0.07 0.10 -0.04 2.34 2.43 3kkcA1 GLU 59 HG3 0.10 0.21 0.19 -0.04 2.34 2.80 3kkcA1 LEU 60 H 0.02 0.71 -0.16 -0.55 8.37 8.40 3kkcA1 LEU 60 HA 0.09 -0.03 0.38 -0.75 4.35 4.04 3kkcA1 LEU 60 HB2 -0.04 -0.00 0.11 -0.04 1.64 1.66 3kkcA1 LEU 60 HB3 0.08 0.04 0.22 -0.04 1.64 1.94 3kkcA1 LEU 60 HG -0.05 -0.02 -0.16 -0.04 1.64 1.37 3kkcA1 LEU 60 HD13 -0.11 -0.01 -0.01 -0.04 0.93 0.76 3kkcA1 LEU 60 HD23 -0.11 0.01 -0.04 -0.04 0.89 0.71 3kkcA1 CYS 61 H 0.04 0.44 0.08 -0.55 8.50 8.51 3kkcA1 CYS 61 HA -0.39 -0.06 0.45 -0.75 4.58 3.84 3kkcA1 CYS 61 HB2 0.17 0.15 0.14 -0.04 2.97 3.39 3kkcA1 CYS 61 HB3 0.03 -0.07 -0.05 -0.04 2.97 2.84 3kkcA1 GLU 62 H 0.09 0.84 -0.20 -0.55 8.60 8.78 3kkcA1 GLU 62 HA 0.18 -0.07 0.39 -0.75 4.29 4.04 3kkcA1 GLU 62 HB2 0.12 -0.06 0.04 -0.04 2.09 2.16 3kkcA1 GLU 62 HB3 0.10 0.20 0.27 -0.04 1.99 2.53 3kkcA1 GLU 62 HG2 0.09 0.01 -0.12 -0.04 2.34 2.28 3kkcA1 GLU 62 HG3 0.14 -0.05 -0.01 -0.04 2.34 2.38 3kkcA1 ASP 63 H 0.10 0.78 0.10 -0.55 8.40 8.83 3kkcA1 ASP 63 HA 0.10 -0.05 0.48 -0.75 4.63 4.41 3kkcA1 ASP 63 HB2 0.15 0.21 0.25 -0.04 2.71 3.28 3kkcA1 ASP 63 HB3 0.11 -0.08 -0.05 -0.04 2.70 2.64 3kkcA1 LEU 64 H -0.03 0.77 0.08 -0.55 8.37 8.65 3kkcA1 LEU 64 HA 0.01 0.00 0.39 -0.75 4.35 4.00 3kkcA1 LEU 64 HB2 -0.25 0.04 0.05 -0.04 1.64 1.44 3kkcA1 LEU 64 HB3 -0.32 -0.03 -0.05 -0.04 1.64 1.20 3kkcA1 LEU 64 HG -0.12 0.00 -0.01 -0.04 1.64 1.46 3kkcA1 LEU 64 HD13 -0.00 -0.01 -0.04 -0.04 0.93 0.84 3kkcA1 LEU 64 HD23 -0.11 0.02 -0.10 -0.04 0.89 0.65 3kkcA1 PHE 65 H -0.02 0.84 -0.13 -0.55 8.34 8.48 3kkcA1 PHE 65 HA 0.17 0.00 0.57 -0.75 4.62 4.62 3kkcA1 PHE 65 HB2 0.21 0.17 0.09 -0.04 3.15 3.57 3kkcA1 PHE 65 HB3 0.39 -0.09 0.07 -0.04 3.06 3.39 3kkcA1 PHE 65 HD2 0.20 0.01 -0.14 -0.04 7.28 7.31 3kkcA1 PHE 65 HE2 0.03 -0.04 -0.11 -0.04 7.38 7.23 3kkcA1 PHE 65 HZ -0.95 0.02 -0.03 -0.04 7.32 6.32 3kkcA1 HIS 66 H 0.32 0.50 -0.09 -0.55 8.41 8.60 3kkcA1 HIS 66 HA 0.20 -0.04 0.58 -0.75 4.63 4.61 3kkcA1 HIS 66 HB2 0.14 0.08 0.16 -0.04 3.26 3.59 3kkcA1 HIS 66 HB3 0.13 0.08 0.17 -0.04 3.20 3.53 3kkcA1 HIS 66 HD2 0.12 0.00 -0.31 -0.04 6.97 6.74 3kkcA1 HIS 66 HE1 0.07 -0.03 0.00 -0.04 7.75 7.75 3kkcA1 HIS 67 H 0.27 0.55 -0.15 -0.55 8.41 8.53 3kkcA1 HIS 67 HA 0.12 0.05 0.31 -0.75 4.63 4.35 3kkcA1 HIS 67 HB2 0.09 -0.03 0.04 -0.04 3.26 3.32 3kkcA1 HIS 67 HB3 -0.02 0.09 0.04 -0.04 3.20 3.26 3kkcA1 HIS 67 HD2 0.10 -0.02 -0.01 -0.04 6.97 7.00 3kkcA1 HIS 67 HE1 0.57 -0.03 -0.04 -0.04 7.75 8.21 3kkcA1 LEU 68 H -0.05 0.27 -0.26 -0.55 8.37 7.79 3kkcA1 LEU 68 HA -0.46 0.07 0.54 -0.75 4.35 3.75 3kkcA1 LEU 68 HB2 -0.60 -0.01 0.18 -0.04 1.64 1.16 3kkcA1 LEU 68 HB3 -1.13 -0.05 -0.00 -0.04 1.64 0.41 3kkcA1 LEU 68 HG -0.21 0.22 0.06 -0.04 1.64 1.66 3kkcA1 LEU 68 HD13 -0.04 -0.04 -0.03 -0.04 0.93 0.79 3kkcA1 LEU 68 HD23 -0.64 -0.02 -0.01 -0.04 0.89 0.17 3kkcA1 PHE 69 H 0.00 0.39 -0.06 -0.55 8.34 8.12 3kkcA1 PHE 69 HA -0.03 0.21 0.68 -0.75 4.62 4.73 3kkcA1 PHE 69 HB2 0.09 0.02 0.12 -0.04 3.15 3.34 3kkcA1 PHE 69 HB3 0.17 -0.01 -0.04 -0.04 3.06 3.14 3kkcA1 PHE 69 HD2 0.11 0.11 -0.01 -0.04 7.28 7.45 3kkcA1 PHE 69 HE2 -0.08 -0.01 -0.04 -0.04 7.38 7.21 3kkcA1 PHE 69 HZ 0.33 -0.00 -0.04 -0.04 7.32 7.58 3kkcA1 LYS 70 H 0.17 0.28 0.20 -0.55 8.42 8.52 3kkcA1 LYS 70 HA 0.08 0.05 0.24 -0.75 4.32 3.93 3kkcA1 LYS 70 HB2 -0.44 0.05 0.21 -0.04 1.87 1.66 3kkcA1 LYS 70 HB3 -0.17 -0.05 0.19 -0.04 1.79 1.72 3kkcA1 LYS 70 HG2 0.08 -0.02 0.03 -0.04 1.46 1.50 3kkcA1 LYS 70 HG3 0.18 -0.04 0.08 -0.04 1.46 1.64 3kkcA1 LYS 70 HD2 0.16 -0.03 0.00 -0.04 1.69 1.78 3kkcA1 LYS 70 HD3 0.16 -0.04 0.00 -0.04 1.68 1.76 3kkcA1 LYS 70 HE2 0.14 -0.03 -0.05 -0.04 2.99 3.00 3kkcA1 LYS 70 HE3 0.31 0.06 -0.16 -0.04 2.99 3.16 3kkcA1 GLN 71 H 0.03 0.10 -1.64 -0.55 8.47 6.42 3kkcA1 GLN 71 HA -0.02 -0.01 0.65 -0.75 4.36 4.23 3kkcA1 GLN 71 HB2 0.04 0.17 0.02 -0.04 2.15 2.35 3kkcA1 GLN 71 HB3 -0.01 -0.29 0.02 -0.04 2.02 1.69 3kkcA1 GLN 71 HG2 -0.13 0.06 -0.37 -0.04 2.40 1.91 3kkcA1 GLN 71 HG3 -0.25 0.06 -0.05 -0.04 2.39 2.11 3kkcA1 GLN 71 HE21 0.04 -0.08 -0.01 -0.04 6.97 6.87 3kkcA1 GLN 71 HE22 -0.28 0.05 0.01 -0.04 7.69 7.43 3kkcA1 GLY 72 H 0.03 0.14 0.10 -0.55 8.43 8.15 3kkcA1 GLY 72 HA2 0.05 0.24 0.75 -0.51 4.01 4.54 3kkcA1 GLY 72 HA3 0.04 -0.02 0.36 -0.51 4.01 3.88 3kkcA1 ARG 73 H 0.04 0.08 -0.42 -0.55 8.46 7.61 3kkcA1 ARG 73 HA 0.01 -0.01 0.36 -0.75 4.34 3.95 3kkcA1 ARG 73 HB2 -0.04 0.01 0.06 -0.04 1.90 1.90 3kkcA1 ARG 73 HB3 -0.02 0.02 -0.03 -0.04 1.80 1.73 3kkcA1 ARG 73 HG2 -0.11 0.02 -0.03 -0.04 1.67 1.51 3kkcA1 ARG 73 HG3 -0.02 0.01 -0.04 -0.04 1.67 1.57 3kkcA1 ARG 73 HD2 -0.00 -0.09 -0.03 -0.04 3.22 3.06 3kkcA1 ARG 73 HD3 -0.03 0.04 -0.01 -0.04 3.22 3.18 3kkcA1 ASP 74 H 0.02 0.10 0.21 -0.55 8.40 8.18 3kkcA1 ASP 74 HA 0.03 0.06 0.33 -0.75 4.63 4.30 3kkcA1 ASP 74 HB2 0.02 0.01 0.08 -0.04 2.71 2.77 3kkcA1 ASP 74 HB3 0.02 0.02 0.19 -0.04 2.70 2.89 3kkcA1 VAL 75 H 0.05 0.33 0.29 -0.55 8.24 8.36 3kkcA1 VAL 75 HA 0.04 0.08 0.61 -0.75 4.13 4.10 3kkcA1 VAL 75 HB 0.06 -0.20 0.12 -0.04 2.12 2.07 3kkcA1 VAL 75 HG13 0.02 -0.01 -0.34 -0.04 0.97 0.60 3kkcA1 VAL 75 HG23 0.13 0.13 -0.12 -0.04 0.95 1.04 3kkcA1 THR 76 H 0.06 0.08 0.16 -0.55 8.28 8.03 3kkcA1 THR 76 HA 0.07 0.20 0.69 -0.75 4.39 4.60 3kkcA1 THR 76 HB 0.09 0.05 0.16 -0.04 4.32 4.59 3kkcA1 THR 76 HG23 0.05 0.04 0.07 -0.04 1.22 1.34 3kkcA1 PHE 77 H 0.21 0.21 0.17 -0.55 8.34 8.38 3kkcA1 PHE 77 HA -0.04 0.17 0.43 -0.75 4.62 4.42 3kkcA1 PHE 77 HB2 0.01 0.07 0.14 -0.04 3.15 3.32 3kkcA1 PHE 77 HB3 0.10 -0.03 0.12 -0.04 3.06 3.20 3kkcA1 PHE 77 HD2 0.02 0.02 -0.02 -0.04 7.28 7.25 3kkcA1 PHE 77 HE2 -0.19 0.09 0.02 -0.04 7.38 7.26 3kkcA1 PHE 77 HZ -0.11 0.07 0.02 -0.04 7.32 7.25 3kkcA1 GLU 78 H 0.16 0.09 -0.18 -0.55 8.60 8.12 3kkcA1 GLU 78 HA -0.20 0.12 0.48 -0.75 4.29 3.94 3kkcA1 GLU 78 HB2 0.04 0.03 0.03 -0.04 2.09 2.15 3kkcA1 GLU 78 HB3 0.13 0.10 0.03 -0.04 1.99 2.21 3kkcA1 GLU 78 HG2 0.10 -0.16 -0.00 -0.04 2.34 2.24 3kkcA1 GLU 78 HG3 0.09 0.06 -0.06 -0.04 2.34 2.38 3kkcA1 GLU 79 H 0.06 0.07 -0.22 -0.55 8.60 7.97 3kkcA1 GLU 79 HA 0.05 0.07 0.63 -0.75 4.29 4.29 3kkcA1 GLU 79 HB2 0.07 0.08 0.15 -0.04 2.09 2.34 3kkcA1 GLU 79 HB3 0.05 0.07 0.00 -0.04 1.99 2.08 3kkcA1 GLU 79 HG2 0.04 0.05 0.06 -0.04 2.34 2.45 3kkcA1 GLU 79 HG3 0.05 -0.07 0.07 -0.04 2.34 2.35 3kkcA1 TYR 80 H 0.14 0.47 -0.21 -0.55 8.29 8.14 3kkcA1 TYR 80 HA 0.02 0.05 0.44 -0.75 4.56 4.31 3kkcA1 TYR 80 HB2 -0.01 0.02 0.08 -0.04 3.06 3.11 3kkcA1 TYR 80 HB3 -0.16 0.39 0.26 -0.04 2.98 3.43 3kkcA1 TYR 80 HD2 -0.06 -0.03 -0.06 -0.04 7.15 6.96 3kkcA1 TYR 80 HE2 0.12 0.05 0.00 -0.04 6.85 6.98 3kkcA1 LEU 81 H -0.09 0.36 -0.01 -0.55 8.37 8.08 3kkcA1 LEU 81 HA -0.02 0.05 0.51 -0.75 4.35 4.14 3kkcA1 LEU 81 HB2 -0.16 -0.01 0.18 -0.04 1.64 1.60 3kkcA1 LEU 81 HB3 -0.04 -0.01 -0.03 -0.04 1.64 1.52 3kkcA1 LEU 81 HG -0.19 -0.01 0.03 -0.04 1.64 1.43 3kkcA1 LEU 81 HD13 -0.99 0.05 -0.02 -0.04 0.93 -0.07 3kkcA1 LEU 81 HD23 -0.21 -0.01 -0.02 -0.04 0.89 0.61 3kkcA1 VAL 82 H 0.01 0.55 -0.24 -0.55 8.24 8.01 3kkcA1 VAL 82 HA 0.03 -0.02 0.33 -0.75 4.13 3.71 3kkcA1 VAL 82 HB 0.05 0.11 0.23 -0.04 2.12 2.47 3kkcA1 VAL 82 HG13 0.07 -0.03 -0.17 -0.04 0.97 0.80 3kkcA1 VAL 82 HG23 0.01 -0.00 -0.01 -0.04 0.95 0.91 3kkcA1 HIS 83 H 0.11 0.60 -0.18 -0.55 8.41 8.40 3kkcA1 HIS 83 HA 0.07 -0.04 0.40 -0.75 4.63 4.31 3kkcA1 HIS 83 HB2 -0.01 -0.04 0.09 -0.04 3.26 3.26 3kkcA1 HIS 83 HB3 -0.12 0.16 0.17 -0.04 3.20 3.37 3kkcA1 HIS 83 HD2 0.14 -0.07 0.02 -0.04 6.97 7.02 3kkcA1 HIS 83 HE1 -0.73 0.34 0.04 -0.04 7.75 7.36 3kkcA1 ILE 84 H -0.05 0.51 -0.15 -0.55 8.25 8.01 3kkcA1 ILE 84 HA -0.24 0.02 0.49 -0.75 4.18 3.70 3kkcA1 ILE 84 HB 0.10 0.09 0.20 -0.04 1.89 2.24 3kkcA1 ILE 84 HG12 -0.38 0.01 0.08 -0.04 1.49 1.16 3kkcA1 ILE 84 HG13 -0.24 0.55 0.23 -0.04 1.21 1.71 3kkcA1 ILE 84 HG23 0.28 -0.03 -0.08 -0.04 0.93 1.05 3kkcA1 ILE 84 HD13 -0.09 -0.04 -0.06 -0.04 0.88 0.65 3kkcA1 LEU 85 H 0.12 0.63 -0.02 -0.55 8.37 8.56 3kkcA1 LEU 85 HA 0.38 -0.02 0.39 -0.75 4.35 4.35 3kkcA1 LEU 85 HB2 0.06 0.12 0.13 -0.04 1.64 1.91 3kkcA1 LEU 85 HB3 0.10 -0.08 -0.00 -0.04 1.64 1.61 3kkcA1 LEU 85 HG -0.38 -0.02 0.01 -0.04 1.64 1.20 3kkcA1 LEU 85 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 3kkcA1 LEU 85 HD23 -0.11 0.03 -0.08 -0.04 0.89 0.70 3kkcA1 LYS 86 H 0.13 0.48 -0.44 -0.55 8.42 8.03 3kkcA1 LYS 86 HA 0.16 -0.06 0.38 -0.75 4.32 4.05 3kkcA1 LYS 86 HB2 0.12 0.11 0.14 -0.04 1.87 2.20 3kkcA1 LYS 86 HB3 0.11 0.15 0.17 -0.04 1.79 2.18 3kkcA1 LYS 86 HG2 0.02 -0.02 -0.07 -0.04 1.46 1.35 3kkcA1 LYS 86 HG3 0.08 -0.06 0.06 -0.04 1.46 1.49 3kkcA1 LYS 86 HD2 0.07 -0.04 -0.01 -0.04 1.69 1.67 3kkcA1 LYS 86 HD3 0.10 -0.02 -0.03 -0.04 1.68 1.69 3kkcA1 LYS 86 HE2 0.25 0.09 0.03 -0.04 2.99 3.32 3kkcA1 LYS 86 HE3 0.13 -0.02 -0.02 -0.04 2.99 3.04 3kkcA1 HIS 87 H 0.16 0.57 -0.07 -0.55 8.41 8.53 3kkcA1 HIS 87 HA -0.09 -0.04 0.44 -0.75 4.63 4.18 3kkcA1 HIS 87 HB2 -0.21 0.25 0.19 -0.04 3.26 3.45 3kkcA1 HIS 87 HB3 -0.29 -0.07 0.01 -0.04 3.20 2.80 3kkcA1 HIS 87 HD2 -0.40 0.20 0.08 -0.04 6.97 6.81 3kkcA1 HIS 87 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.66 3kkcA1 PHE 88 H 0.31 0.40 -0.29 -0.55 8.34 8.21 3kkcA1 PHE 88 HA -0.02 -0.08 0.45 -0.75 4.62 4.21 3kkcA1 PHE 88 HB2 0.21 0.12 0.12 -0.04 3.15 3.55 3kkcA1 PHE 88 HB3 0.03 0.02 -0.00 -0.04 3.06 3.06 3kkcA1 PHE 88 HD2 0.03 0.09 -0.10 -0.04 7.28 7.25 3kkcA1 PHE 88 HE2 0.01 0.04 -0.12 -0.04 7.38 7.27 3kkcA1 PHE 88 HZ -0.48 -0.03 -0.08 -0.04 7.32 6.69 3kkcA1 GLU 89 H 0.14 0.46 -0.16 -0.55 8.60 8.49 3kkcA1 GLU 89 HA -0.33 0.11 0.21 -0.75 4.29 3.53 3kkcA1 GLU 89 HB2 -0.23 0.00 0.08 -0.04 2.09 1.90 3kkcA1 GLU 89 HB3 -0.02 0.00 0.07 -0.04 1.99 2.01 3kkcA1 GLU 89 HG2 0.14 0.16 0.17 -0.04 2.34 2.77 3kkcA1 GLU 89 HG3 -0.00 0.01 -0.14 -0.04 2.34 2.17 3kkcA1 GLN 90 H -0.07 0.23 -0.25 -0.55 8.47 7.83 3kkcA1 GLN 90 HA -0.10 0.20 0.82 -0.75 4.36 4.52 3kkcA1 GLN 90 HB2 -0.13 -0.08 -0.10 -0.04 2.15 1.80 3kkcA1 GLN 90 HB3 -0.09 -0.01 0.09 -0.04 2.02 1.97 3kkcA1 GLN 90 HG2 -0.09 0.26 0.10 -0.04 2.40 2.64 3kkcA1 GLN 90 HG3 -0.13 -0.06 -0.02 -0.04 2.39 2.14 3kkcA1 GLN 90 HE21 0.01 -0.05 -0.02 -0.04 6.97 6.86 3kkcA1 GLN 90 HE22 -0.01 0.06 0.01 -0.04 7.69 7.71 3kkcA1 ASN 91 H -0.11 0.30 -0.36 -0.55 8.53 7.81 3kkcA1 ASN 91 HA -0.16 -0.13 0.36 -0.75 4.76 4.09 3kkcA1 ASN 91 HB2 -0.13 0.15 -0.24 -0.04 2.88 2.61 3kkcA1 ASN 91 HB3 -0.13 0.19 0.26 -0.04 2.79 3.07 3kkcA1 ASN 91 HD21 -0.14 0.03 0.09 -0.04 7.03 6.96 3kkcA1 ASN 91 HD22 -0.12 0.14 0.06 -0.04 7.74 7.77 3kkcA1 GLN 92 H -0.16 0.50 0.01 -0.55 8.47 8.27 3kkcA1 GLN 92 HA -0.13 0.03 0.44 -0.75 4.36 3.95 3kkcA1 GLN 92 HB2 -0.02 -0.02 0.15 -0.04 2.15 2.22 3kkcA1 GLN 92 HB3 -0.13 0.01 0.02 -0.04 2.02 1.88 3kkcA1 GLN 92 HG2 -0.23 -0.04 0.04 -0.04 2.40 2.14 3kkcA1 GLN 92 HG3 -0.47 -0.09 0.19 -0.04 2.39 1.99 3kkcA1 GLN 92 HE21 -0.31 -0.01 -0.04 -0.04 6.97 6.57 3kkcA1 GLN 92 HE22 -0.40 0.04 -0.11 -0.04 7.69 7.17 3kkcA1 ASP 93 H -0.10 0.18 0.27 -0.55 8.40 8.21 3kkcA1 ASP 93 HA -0.09 0.04 0.32 -0.75 4.63 4.15 3kkcA1 ASP 93 HB2 -0.08 0.07 0.19 -0.04 2.71 2.85 3kkcA1 ASP 93 HB3 -0.06 -0.02 0.13 -0.04 2.70 2.71 3kkcA1 SER 94 H -0.15 0.65 -0.05 -0.55 8.46 8.36 3kkcA1 SER 94 HA -0.17 0.03 0.28 -0.75 4.49 3.87 3kkcA1 SER 94 HB2 -0.24 0.12 -0.05 -0.04 3.95 3.74 3kkcA1 SER 94 HB3 -0.21 0.16 -0.08 -0.04 3.93 3.76 3kkcA1 ILE 95 H -0.23 0.25 -0.73 -0.55 8.25 7.00 3kkcA1 ILE 95 HA -0.36 0.08 0.30 -0.75 4.18 3.45 3kkcA1 ILE 95 HB -0.29 0.26 -0.03 -0.04 1.89 1.79 3kkcA1 ILE 95 HG12 -0.67 -0.03 -0.12 -0.04 1.49 0.63 3kkcA1 ILE 95 HG13 -0.13 -0.05 0.02 -0.04 1.21 1.00 3kkcA1 ILE 95 HG23 -0.72 -0.03 -0.20 -0.04 0.93 -0.06 3kkcA1 ILE 95 HD13 -0.25 0.00 -0.07 -0.04 0.88 0.52 3kkcA1 ALA 96 H -0.19 0.09 -0.14 -0.55 8.40 7.61 3kkcA1 ALA 96 HA 0.22 0.08 0.47 -0.75 4.34 4.35 3kkcA1 ALA 96 HB3 -0.07 0.08 0.10 -0.04 1.41 1.48 3kkcA1 THR 97 H -0.17 0.08 -0.27 -0.55 8.28 7.37 3kkcA1 THR 97 HA -0.13 0.07 0.32 -0.75 4.39 3.89 3kkcA1 THR 97 HB -0.17 0.20 0.13 -0.04 4.32 4.43 3kkcA1 THR 97 HG23 -0.12 -0.02 -0.11 -0.04 1.22 0.93 3kkcA1 LEU 98 H -0.32 0.37 -0.46 -0.55 8.37 7.41 3kkcA1 LEU 98 HA -0.29 -0.02 0.45 -0.75 4.35 3.74 3kkcA1 LEU 98 HB2 -0.56 0.29 0.18 -0.04 1.64 1.52 3kkcA1 LEU 98 HB3 -1.64 0.01 0.03 -0.04 1.64 -0.00 3kkcA1 LEU 98 HG -0.54 -0.14 0.03 -0.04 1.64 0.95 3kkcA1 LEU 98 HD13 -0.18 -0.01 0.08 -0.04 0.93 0.77 3kkcA1 LEU 98 HD23 -0.24 0.01 -0.02 -0.04 0.89 0.61 3kkcA1 LEU 99 H -0.30 0.41 -0.23 -0.55 8.37 7.70 3kkcA1 LEU 99 HA 0.12 -0.02 0.38 -0.75 4.35 4.07 3kkcA1 LEU 99 HB2 0.21 0.01 0.08 -0.04 1.64 1.90 3kkcA1 LEU 99 HB3 0.05 0.14 0.14 -0.04 1.64 1.93 3kkcA1 LEU 99 HG 0.10 0.01 -0.23 -0.04 1.64 1.48 3kkcA1 LEU 99 HD13 0.36 -0.02 -0.01 -0.04 0.93 1.21 3kkcA1 LEU 99 HD23 -0.08 0.01 -0.07 -0.04 0.89 0.70 3kkcA1 LEU 100 H -0.09 0.60 -0.06 -0.55 8.37 8.28 3kkcA1 LEU 100 HA -0.00 0.07 0.49 -0.75 4.35 4.15 3kkcA1 LEU 100 HB2 -0.13 0.14 0.08 -0.04 1.64 1.69 3kkcA1 LEU 100 HB3 -0.09 -0.01 -0.07 -0.04 1.64 1.43 3kkcA1 LEU 100 HG -0.57 -0.02 -0.02 -0.04 1.64 1.00 3kkcA1 LEU 100 HD13 -0.22 0.02 -0.03 -0.04 0.93 0.66 3kkcA1 LEU 100 HD23 -0.30 0.01 -0.17 -0.04 0.89 0.38 3kkcA1 SER 101 H -0.05 0.27 -0.57 -0.55 8.46 7.56 3kkcA1 SER 101 HA 0.00 0.10 0.45 -0.75 4.49 4.28 3kkcA1 SER 101 HB2 -0.00 -0.20 0.16 -0.04 3.95 3.86 3kkcA1 SER 101 HB3 -0.06 0.43 0.16 -0.04 3.93 4.42 3kkcA1 ASP 102 H 0.06 0.32 -0.56 -0.55 8.40 7.67 3kkcA1 ASP 102 HA 0.11 0.10 0.22 -0.75 4.63 4.30 3kkcA1 ASP 102 HB2 0.06 0.32 -0.01 -0.04 2.71 3.04 3kkcA1 ASP 102 HB3 0.08 -0.11 0.17 -0.04 2.70 2.80 3kkcA1 ASP 103 H 0.09 0.15 -0.36 -0.55 8.40 7.73 3kkcA1 ASP 103 HA 0.14 0.09 0.41 -0.75 4.63 4.51 3kkcA1 ASP 103 HB2 0.13 -0.00 0.17 -0.04 2.71 2.97 3kkcA1 ASP 103 HB3 0.17 0.06 0.20 -0.04 2.70 3.09 3kkcA1 PRO 104 HA 0.12 0.13 0.32 -0.51 4.44 4.50 3kkcA1 PRO 104 HB2 0.11 0.01 0.01 -0.04 2.28 2.36 3kkcA1 PRO 104 HB3 0.09 0.10 0.15 -0.04 2.02 2.32 3kkcA1 PRO 104 HG2 0.16 -0.10 0.12 -0.04 2.03 2.17 3kkcA1 PRO 104 HG3 0.11 0.08 0.11 -0.04 2.03 2.30 3kkcA1 PRO 104 HD2 0.15 -0.03 0.27 -0.04 3.68 4.02 3kkcA1 PRO 104 HD3 0.11 0.30 0.27 -0.04 3.65 4.29 3kkcA1 TYR 105 H 0.25 0.09 -0.20 -0.55 8.29 7.88 3kkcA1 TYR 105 HA 0.06 0.11 0.45 -0.75 4.56 4.43 3kkcA1 TYR 105 HB2 0.04 0.03 0.06 -0.04 3.06 3.15 3kkcA1 TYR 105 HB3 0.01 -0.03 0.04 -0.04 2.98 2.95 3kkcA1 TYR 105 HD2 0.04 0.01 -0.19 -0.04 7.15 6.97 3kkcA1 TYR 105 HE2 0.04 0.05 -0.11 -0.04 6.85 6.80 3kkcA1 PHE 106 H 0.37 0.15 -0.14 -0.55 8.34 8.18 3kkcA1 PHE 106 HA 0.16 0.06 0.53 -0.75 4.62 4.62 3kkcA1 PHE 106 HB2 0.12 -0.05 0.08 -0.04 3.15 3.26 3kkcA1 PHE 106 HB3 0.11 0.16 0.06 -0.04 3.06 3.35 3kkcA1 PHE 106 HD2 0.09 0.02 -0.22 -0.04 7.28 7.13 3kkcA1 PHE 106 HE2 -0.13 0.01 -0.07 -0.04 7.38 7.15 3kkcA1 PHE 106 HZ -0.03 0.03 -0.05 -0.04 7.32 7.24 3kkcA1 LEU 107 H 0.26 0.54 -0.22 -0.55 8.37 8.41 3kkcA1 LEU 107 HA 0.26 0.04 0.33 -0.75 4.35 4.23 3kkcA1 LEU 107 HB2 0.22 0.09 -0.06 -0.04 1.64 1.85 3kkcA1 LEU 107 HB3 0.12 0.07 -0.06 -0.04 1.64 1.73 3kkcA1 LEU 107 HG 0.16 -0.07 0.08 -0.04 1.64 1.77 3kkcA1 LEU 107 HD13 0.25 0.00 0.01 -0.04 0.93 1.14 3kkcA1 LEU 107 HD23 0.09 0.00 -0.03 -0.04 0.89 0.91 3kkcA1 LEU 108 H -0.02 0.20 -0.62 -0.55 8.37 7.39 3kkcA1 LEU 108 HA -0.05 0.09 0.51 -0.75 4.35 4.14 3kkcA1 LEU 108 HB2 -0.05 0.23 0.22 -0.04 1.64 2.00 3kkcA1 LEU 108 HB3 -0.16 -0.02 0.08 -0.04 1.64 1.49 3kkcA1 LEU 108 HG -0.02 0.02 0.00 -0.04 1.64 1.61 3kkcA1 LEU 108 HD13 -0.01 -0.01 -0.03 -0.04 0.93 0.84 3kkcA1 LEU 108 HD23 -0.06 -0.01 -0.03 -0.04 0.89 0.75 3kkcA1 ARG 109 H -0.27 0.51 0.09 -0.55 8.46 8.24 3kkcA1 ARG 109 HA -0.17 0.04 0.38 -0.75 4.34 3.83 3kkcA1 ARG 109 HB2 -0.23 0.11 0.16 -0.04 1.90 1.91 3kkcA1 ARG 109 HB3 0.11 0.01 -0.00 -0.04 1.80 1.88 3kkcA1 ARG 109 HG2 -0.31 -0.03 0.03 -0.04 1.67 1.32 3kkcA1 ARG 109 HG3 -0.26 -0.01 0.01 -0.04 1.67 1.37 3kkcA1 ARG 109 HD2 -0.08 -0.01 0.01 -0.04 3.22 3.09 3kkcA1 ARG 109 HD3 -0.01 -0.01 -0.02 -0.04 3.22 3.15 3kkcA1 PHE 110 H -0.15 0.43 -0.40 -0.55 8.34 7.67 3kkcA1 PHE 110 HA -0.97 0.04 0.46 -0.75 4.62 3.39 3kkcA1 PHE 110 HB2 -0.60 0.03 0.06 -0.04 3.15 2.60 3kkcA1 PHE 110 HB3 -0.29 0.07 0.08 -0.04 3.06 2.88 3kkcA1 PHE 110 HD2 -0.03 0.00 -0.02 -0.04 7.28 7.20 3kkcA1 PHE 110 HE2 0.32 0.01 -0.05 -0.04 7.38 7.63 3kkcA1 PHE 110 HZ 0.17 0.02 -0.07 -0.04 7.32 7.39 3kkcA1 ARG 111 H -0.14 0.45 -0.18 -0.55 8.46 8.04 3kkcA1 ARG 111 HA -0.41 -0.01 0.41 -0.75 4.34 3.57 3kkcA1 ARG 111 HB2 -0.10 0.17 0.21 -0.04 1.90 2.14 3kkcA1 ARG 111 HB3 -0.13 0.07 0.13 -0.04 1.80 1.83 3kkcA1 ARG 111 HG2 -0.14 -0.04 -0.05 -0.04 1.67 1.40 3kkcA1 ARG 111 HG3 -0.17 -0.06 0.08 -0.04 1.67 1.48 3kkcA1 ARG 111 HD2 -0.05 0.03 0.01 -0.04 3.22 3.18 3kkcA1 ARG 111 HD3 -0.06 0.01 0.00 -0.04 3.22 3.13 3kkcA1 SER 112 H -0.24 0.38 -0.52 -0.55 8.46 7.52 3kkcA1 SER 112 HA -0.18 0.02 0.38 -0.75 4.49 3.96 3kkcA1 SER 112 HB2 -0.14 -0.02 0.03 -0.04 3.95 3.79 3kkcA1 SER 112 HB3 -0.19 0.10 0.09 -0.04 3.93 3.90 3kkcA1 GLU 113 H -0.47 0.41 -0.17 -0.55 8.60 7.83 3kkcA1 GLU 113 HA -0.39 0.06 0.62 -0.75 4.29 3.82 3kkcA1 GLU 113 HB2 -1.00 0.08 0.19 -0.04 2.09 1.32 3kkcA1 GLU 113 HB3 -1.60 -0.04 0.05 -0.04 1.99 0.36 3kkcA1 GLU 113 HG2 -0.48 0.28 0.12 -0.04 2.34 2.23 3kkcA1 GLU 113 HG3 -0.62 -0.04 0.04 -0.04 2.34 1.68 3kkcA1 LEU 114 H -0.64 0.55 0.01 -0.55 8.37 7.74 3kkcA1 LEU 114 HA -0.32 -0.03 0.52 -0.75 4.35 3.76 3kkcA1 LEU 114 HB2 -0.38 0.22 0.17 -0.04 1.64 1.61 3kkcA1 LEU 114 HB3 -0.27 -0.05 0.05 -0.04 1.64 1.33 3kkcA1 LEU 114 HG -0.80 0.11 0.06 -0.04 1.64 0.97 3kkcA1 LEU 114 HD13 -0.51 -0.01 -0.03 -0.04 0.93 0.35 3kkcA1 LEU 114 HD23 -0.15 -0.01 0.00 -0.04 0.89 0.69 3kkcA1 GLU 115 H -0.23 0.45 -0.35 -0.55 8.60 7.93 3kkcA1 GLU 115 HA -0.06 -0.03 0.41 -0.75 4.29 3.85 3kkcA1 GLU 115 HB2 -0.12 0.19 0.14 -0.04 2.09 2.25 3kkcA1 GLU 115 HB3 -0.06 -0.04 -0.01 -0.04 1.99 1.84 3kkcA1 GLU 115 HG2 -0.19 -0.07 0.04 -0.04 2.34 2.08 3kkcA1 GLU 115 HG3 -0.16 0.17 0.04 -0.04 2.34 2.35 3kkcA1 HIS 116 H -0.08 0.40 -0.34 -0.55 8.41 7.84 3kkcA1 HIS 116 HA -0.05 0.11 0.69 -0.75 4.63 4.62 3kkcA1 HIS 116 HB2 -0.11 0.01 0.09 -0.04 3.26 3.21 3kkcA1 HIS 116 HB3 -0.16 0.06 0.18 -0.04 3.20 3.24 3kkcA1 HIS 116 HD2 -0.04 0.01 -0.12 -0.04 6.97 6.78 3kkcA1 HIS 116 HE1 -0.02 -0.03 0.01 -0.04 7.75 7.67 3kkcA1 ASP 117 H -0.11 0.36 0.12 -0.55 8.40 8.22 3kkcA1 ASP 117 HA -0.09 0.23 0.93 -0.75 4.63 4.95 3kkcA1 ASP 117 HB2 -0.04 0.01 0.01 -0.04 2.71 2.65 3kkcA1 ASP 117 HB3 0.28 0.04 0.04 -0.04 2.70 3.02 3kkcA1 VAL 118 H -0.05 0.26 0.18 -0.55 8.24 8.07 3kkcA1 VAL 118 HA 0.22 0.22 1.07 -0.75 4.13 4.88 3kkcA1 VAL 118 HB -0.12 0.01 0.23 -0.04 2.12 2.21 3kkcA1 VAL 118 HG13 -0.22 -0.01 -0.11 -0.04 0.97 0.58 3kkcA1 VAL 118 HG23 0.20 -0.00 -0.11 -0.04 0.95 1.00 3kkcA1 TYR 119 H 0.06 0.59 0.18 -0.55 8.29 8.57 3kkcA1 TYR 119 HA -0.06 0.02 0.26 -0.75 4.56 4.04 3kkcA1 TYR 119 HB2 -0.09 -0.03 0.05 -0.04 3.06 2.95 3kkcA1 TYR 119 HB3 -0.08 0.21 0.17 -0.04 2.98 3.24 3kkcA1 TYR 119 HD2 -0.04 0.06 -0.04 -0.04 7.15 7.09 3kkcA1 TYR 119 HE2 -0.01 0.02 -0.10 -0.04 6.85 6.73 3kkcA1 PRO 120 HA -0.39 0.03 0.37 -0.51 4.44 3.95 3kkcA1 PRO 120 HB2 -0.16 0.03 -0.04 -0.04 2.28 2.07 3kkcA1 PRO 120 HB3 -0.14 0.01 0.05 -0.04 2.02 1.90 3kkcA1 PRO 120 HG2 -0.13 0.22 0.00 -0.04 2.03 2.08 3kkcA1 PRO 120 HG3 -0.00 0.02 0.07 -0.04 2.03 2.07 3kkcA1 PRO 120 HD2 -0.06 0.03 -0.47 -0.04 3.68 3.13 3kkcA1 PRO 120 HD3 0.11 0.28 0.01 -0.04 3.65 4.01 3kkcA1 ARG 121 H -0.22 0.22 -0.37 -0.55 8.46 7.54 3kkcA1 ARG 121 HA -0.34 0.06 0.57 -0.75 4.34 3.87 3kkcA1 ARG 121 HB2 -0.31 0.13 0.07 -0.04 1.90 1.74 3kkcA1 ARG 121 HB3 -1.34 -0.03 -0.03 -0.04 1.80 0.35 3kkcA1 ARG 121 HG2 -0.27 -0.03 0.04 -0.04 1.67 1.36 3kkcA1 ARG 121 HG3 -0.21 -0.01 -0.02 -0.04 1.67 1.40 3kkcA1 ARG 121 HD2 -0.10 0.01 0.02 -0.04 3.22 3.11 3kkcA1 ARG 121 HD3 -0.03 0.12 0.04 -0.04 3.22 3.32 3kkcA1 LEU 122 H -0.31 0.54 -0.10 -0.55 8.37 7.95 3kkcA1 LEU 122 HA -0.26 -0.03 0.31 -0.75 4.35 3.62 3kkcA1 LEU 122 HB2 0.07 0.09 0.08 -0.04 1.64 1.84 3kkcA1 LEU 122 HB3 -0.10 0.07 0.10 -0.04 1.64 1.67 3kkcA1 LEU 122 HG 0.04 -0.00 -0.17 -0.04 1.64 1.47 3kkcA1 LEU 122 HD13 -0.08 -0.01 0.01 -0.04 0.93 0.81 3kkcA1 LEU 122 HD23 0.18 -0.01 -0.11 -0.04 0.89 0.91 3kkcA1 ARG 123 H -0.44 0.55 -0.34 -0.55 8.46 7.68 3kkcA1 ARG 123 HA -0.16 0.02 0.38 -0.75 4.34 3.83 3kkcA1 ARG 123 HB2 -0.90 0.12 0.09 -0.04 1.90 1.18 3kkcA1 ARG 123 HB3 -0.32 0.04 0.13 -0.04 1.80 1.60 3kkcA1 ARG 123 HG2 -0.22 -0.05 -0.03 -0.04 1.67 1.33 3kkcA1 ARG 123 HG3 -0.16 -0.05 -0.02 -0.04 1.67 1.40 3kkcA1 ARG 123 HD2 -0.10 0.08 -0.09 -0.04 3.22 3.08 3kkcA1 ARG 123 HD3 -0.01 -0.04 0.02 -0.04 3.22 3.15 3kkcA1 GLU 124 H -0.23 0.46 0.06 -0.55 8.60 8.33 3kkcA1 GLU 124 HA -0.11 0.05 0.29 -0.75 4.29 3.77 3kkcA1 GLU 124 HB2 -0.13 -0.06 0.14 -0.04 2.09 2.00 3kkcA1 GLU 124 HB3 -0.18 0.13 0.23 -0.04 1.99 2.13 3kkcA1 GLU 124 HG2 -0.12 0.04 -0.30 -0.04 2.34 1.92 3kkcA1 GLU 124 HG3 -0.10 -0.04 0.05 -0.04 2.34 2.21 3kkcA1 GLU 125 H -0.11 0.26 -0.59 -0.55 8.60 7.61 3kkcA1 GLU 125 HA -0.15 0.12 0.47 -0.75 4.29 3.99 3kkcA1 GLU 125 HB2 -0.21 0.07 0.05 -0.04 2.09 1.96 3kkcA1 GLU 125 HB3 0.04 0.00 -0.07 -0.04 1.99 1.93 3kkcA1 GLU 125 HG2 -0.23 -0.03 0.02 -0.04 2.34 2.06 3kkcA1 GLU 125 HG3 -0.15 0.01 0.03 -0.04 2.34 2.19 3kkcA1 TYR 126 H 0.09 0.34 -0.03 -0.55 8.29 8.15 3kkcA1 TYR 126 HA -0.03 0.18 1.03 -0.75 4.56 4.98 3kkcA1 TYR 126 HB2 -0.02 0.25 0.14 -0.04 3.06 3.39 3kkcA1 TYR 126 HB3 -0.00 -0.02 0.07 -0.04 2.98 2.99 3kkcA1 TYR 126 HD2 -0.05 0.05 -0.07 -0.04 7.15 7.04 3kkcA1 TYR 126 HE2 0.08 -0.06 -0.06 -0.04 6.85 6.76 3kkcA1 ILE 127 H 0.01 0.45 0.10 -0.55 8.25 8.27 3kkcA1 ILE 127 HA 0.01 -0.12 0.99 -0.75 4.18 4.31 3kkcA1 ILE 127 HB -0.01 0.17 0.24 -0.04 1.89 2.25 3kkcA1 ILE 127 HG12 0.05 0.07 -0.01 -0.04 1.49 1.56 3kkcA1 ILE 127 HG13 0.05 -0.06 -0.02 -0.04 1.21 1.14 3kkcA1 ILE 127 HG23 0.01 0.00 -0.09 -0.04 0.93 0.80 3kkcA1 ILE 127 HD13 0.05 -0.00 -0.16 -0.04 0.88 0.72 3kkcA1 THR 128 H -0.02 -0.30 0.21 -0.55 8.28 7.63 3kkcA1 THR 128 HA -0.04 0.25 0.65 -0.75 4.39 4.50 3kkcA1 THR 128 HB -0.04 0.12 0.07 -0.04 4.32 4.43 3kkcA1 THR 128 HG23 -0.03 -0.04 -0.15 -0.04 1.22 0.96 3kkcA1 LYS 129 H -0.02 -0.15 0.13 -0.55 8.42 7.82 3kkcA1 LYS 129 HA -0.02 0.11 0.46 -0.75 4.32 4.11 3kkcA1 LYS 129 HB2 -0.03 -0.01 0.05 -0.04 1.87 1.85 3kkcA1 LYS 129 HB3 -0.03 -0.11 0.16 -0.04 1.79 1.77 3kkcA1 LYS 129 HG2 -0.02 0.04 0.12 -0.04 1.46 1.56 3kkcA1 LYS 129 HG3 -0.03 0.05 0.08 -0.04 1.46 1.51 3kkcA1 LYS 129 HD2 -0.03 -0.05 0.05 -0.04 1.69 1.62 3kkcA1 LYS 129 HD3 -0.02 0.04 0.00 -0.04 1.68 1.66 3kkcA1 LYS 129 HE2 -0.02 0.07 0.03 -0.04 2.99 3.03 3kkcA1 LYS 129 HE3 -0.03 -0.01 0.03 -0.04 2.99 2.94 3kkcA1 VAL 130 H -0.02 0.10 0.08 -0.55 8.24 7.85 3kkcA1 VAL 130 HA -0.01 0.23 0.53 -0.75 4.13 4.12 3kkcA1 VAL 130 HB -0.01 -0.04 0.20 -0.04 2.12 2.23 3kkcA1 VAL 130 HG13 -0.02 0.04 -0.16 -0.04 0.97 0.79 3kkcA1 VAL 130 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 3kkcA1 ASP 131 H -0.03 0.10 0.03 -0.55 8.40 7.95 3kkcA1 ASP 131 HA -0.03 0.22 0.83 -0.75 4.63 4.90 3kkcA1 ASP 131 HB2 -0.04 0.03 0.16 -0.04 2.71 2.81 3kkcA1 ASP 131 HB3 -0.03 -0.01 0.05 -0.04 2.70 2.67 3kkcA1 ILE 132 H -0.03 0.09 -0.15 -0.55 8.25 7.60 3kkcA1 ILE 132 HA -0.10 0.21 0.85 -0.75 4.18 4.40 3kkcA1 ILE 132 HB -0.01 0.00 0.04 -0.04 1.89 1.88 3kkcA1 ILE 132 HG12 -0.15 0.07 -0.04 -0.04 1.49 1.33 3kkcA1 ILE 132 HG13 -0.07 -0.15 -0.21 -0.04 1.21 0.73 3kkcA1 ILE 132 HG23 -0.05 0.04 -0.10 -0.04 0.93 0.78 3kkcA1 ILE 132 HD13 -0.10 0.02 -0.05 -0.04 0.88 0.71 3kkcA1 PRO 133 HA 0.01 0.12 0.31 -0.51 4.44 4.37 3kkcA1 PRO 133 HB2 0.07 -0.17 -0.00 -0.04 2.28 2.14 3kkcA1 PRO 133 HB3 0.02 0.04 0.12 -0.04 2.02 2.16 3kkcA1 PRO 133 HG2 -0.04 0.05 0.06 -0.04 2.03 2.06 3kkcA1 PRO 133 HG3 -0.03 0.11 0.04 -0.04 2.03 2.11 3kkcA1 PRO 133 HD2 -0.14 0.08 0.15 -0.04 3.68 3.72 3kkcA1 PRO 133 HD3 -0.09 0.29 0.14 -0.04 3.65 3.95 3kkcA1 GLU 134 H 0.04 0.15 0.18 -0.55 8.60 8.42 3kkcA1 GLU 134 HA 0.09 0.22 0.46 -0.75 4.29 4.30 3kkcA1 GLU 134 HB2 0.04 0.05 0.16 -0.04 2.09 2.29 3kkcA1 GLU 134 HB3 0.05 -0.02 0.10 -0.04 1.99 2.08 3kkcA1 GLU 134 HG2 0.06 0.03 0.02 -0.04 2.34 2.42 3kkcA1 GLU 134 HG3 0.11 -0.04 0.01 -0.04 2.34 2.38 3kkcA1 ASP 135 H 0.06 0.10 -0.01 -0.55 8.40 8.01 3kkcA1 ASP 135 HA 0.01 0.12 0.38 -0.75 4.63 4.38 3kkcA1 ASP 135 HB2 0.01 0.06 0.06 -0.04 2.71 2.80 3kkcA1 ASP 135 HB3 0.02 0.03 0.09 -0.04 2.70 2.81 3kkcA1 PHE 136 H 0.20 0.08 -0.42 -0.55 8.34 7.65 3kkcA1 PHE 136 HA 0.04 0.08 0.40 -0.75 4.62 4.38 3kkcA1 PHE 136 HB2 0.01 -0.04 0.01 -0.04 3.15 3.09 3kkcA1 PHE 136 HB3 0.00 0.12 -0.06 -0.04 3.06 3.08 3kkcA1 PHE 136 HD2 -0.01 0.01 -0.19 -0.04 7.28 7.05 3kkcA1 PHE 136 HE2 -0.09 0.03 -0.04 -0.04 7.38 7.24 3kkcA1 PHE 136 HZ 0.07 0.03 -0.02 -0.04 7.32 7.36 3kkcA1 LEU 137 H 0.20 0.28 -0.33 -0.55 8.37 7.97 3kkcA1 LEU 137 HA 0.18 0.06 0.43 -0.75 4.35 4.26 3kkcA1 LEU 137 HB2 0.14 0.14 0.19 -0.04 1.64 2.07 3kkcA1 LEU 137 HB3 0.19 0.01 0.03 -0.04 1.64 1.83 3kkcA1 LEU 137 HG 0.12 0.01 -0.02 -0.04 1.64 1.71 3kkcA1 LEU 137 HD13 0.09 -0.02 -0.04 -0.04 0.93 0.93 3kkcA1 LEU 137 HD23 0.06 0.05 -0.05 -0.04 0.89 0.90 3kkcA1 LYS 138 H 0.05 0.64 -0.05 -0.55 8.42 8.50 3kkcA1 LYS 138 HA -0.39 0.02 0.24 -0.75 4.32 3.44 3kkcA1 LYS 138 HB2 -0.18 0.04 0.11 -0.04 1.87 1.80 3kkcA1 LYS 138 HB3 -0.18 0.03 0.14 -0.04 1.79 1.74 3kkcA1 LYS 138 HG2 -0.53 -0.04 -0.09 -0.04 1.46 0.77 3kkcA1 LYS 138 HG3 -1.56 0.00 0.04 -0.04 1.46 -0.10 3kkcA1 LYS 138 HD2 -0.20 -0.02 -0.00 -0.04 1.69 1.43 3kkcA1 LYS 138 HD3 -0.21 -0.01 -0.02 -0.04 1.68 1.39 3kkcA1 LYS 138 HE2 -0.30 -0.02 0.01 -0.04 2.99 2.63 3kkcA1 LYS 138 HE3 -0.38 0.03 0.02 -0.04 2.99 2.62 3kkcA1 GLN 139 H -0.09 0.48 -0.23 -0.55 8.47 8.09 3kkcA1 GLN 139 HA -0.12 -0.03 0.29 -0.75 4.36 3.75 3kkcA1 GLN 139 HB2 -0.10 -0.04 0.09 -0.04 2.15 2.06 3kkcA1 GLN 139 HB3 -0.15 0.11 0.17 -0.04 2.02 2.11 3kkcA1 GLN 139 HG2 -0.12 -0.06 -0.04 -0.04 2.40 2.14 3kkcA1 GLN 139 HG3 -0.11 -0.03 -0.02 -0.04 2.39 2.18 3kkcA1 GLN 139 HE21 -0.19 0.01 -0.11 -0.04 6.97 6.64 3kkcA1 GLN 139 HE22 -0.15 -0.05 -0.16 -0.04 7.69 7.30 3kkcA1 PHE 140 H -0.04 0.67 -0.08 -0.55 8.34 8.34 3kkcA1 PHE 140 HA -0.15 -0.01 0.47 -0.75 4.62 4.18 3kkcA1 PHE 140 HB2 -0.45 0.00 0.13 -0.04 3.15 2.79 3kkcA1 PHE 140 HB3 -0.05 0.08 0.11 -0.04 3.06 3.16 3kkcA1 PHE 140 HD2 -0.05 0.00 -0.15 -0.04 7.28 7.04 3kkcA1 PHE 140 HE2 0.04 0.03 -0.01 -0.04 7.38 7.39 3kkcA1 PHE 140 HZ 0.03 0.01 -0.01 -0.04 7.32 7.31 3kkcA1 LEU 141 H 0.14 0.52 -0.28 -0.55 8.37 8.21 3kkcA1 LEU 141 HA 0.29 0.11 0.31 -0.75 4.35 4.30 3kkcA1 LEU 141 HB2 0.24 0.30 0.14 -0.04 1.64 2.28 3kkcA1 LEU 141 HB3 0.27 -0.07 -0.05 -0.04 1.64 1.75 3kkcA1 LEU 141 HG 0.21 -0.03 -0.10 -0.04 1.64 1.68 3kkcA1 LEU 141 HD13 0.23 0.01 -0.07 -0.04 0.93 1.05 3kkcA1 LEU 141 HD23 0.24 -0.00 -0.09 -0.04 0.89 0.99 3kkcA1 LEU 142 H 0.00 0.59 0.11 -0.55 8.37 8.53 3kkcA1 LEU 142 HA 0.03 0.02 0.41 -0.75 4.35 4.06 3kkcA1 LEU 142 HB2 -0.13 0.21 0.17 -0.04 1.64 1.85 3kkcA1 LEU 142 HB3 -0.09 -0.01 -0.03 -0.04 1.64 1.46 3kkcA1 LEU 142 HG -0.15 -0.01 -0.01 -0.04 1.64 1.43 3kkcA1 LEU 142 HD13 -0.02 -0.00 -0.07 -0.04 0.93 0.80 3kkcA1 LEU 142 HD23 -0.28 0.00 -0.03 -0.04 0.89 0.54 3kkcA1 SER 143 H -0.05 0.45 -0.17 -0.55 8.46 8.14 3kkcA1 SER 143 HA -0.03 -0.00 0.39 -0.75 4.49 4.10 3kkcA1 SER 143 HB2 -0.07 -0.07 0.09 -0.04 3.95 3.86 3kkcA1 SER 143 HB3 -0.11 0.44 0.19 -0.04 3.93 4.41 3kkcA1 SER 144 H -0.06 0.46 -0.31 -0.55 8.46 8.00 3kkcA1 SER 144 HA -0.08 -0.00 0.57 -0.75 4.49 4.22 3kkcA1 SER 144 HB2 -0.08 -0.07 0.12 -0.04 3.95 3.88 3kkcA1 SER 144 HB3 -0.44 0.15 0.20 -0.04 3.93 3.79 3kkcA1 PHE 145 H 0.20 0.48 -0.25 -0.55 8.34 8.22 3kkcA1 PHE 145 HA -0.50 0.07 0.62 -0.75 4.62 4.06 3kkcA1 PHE 145 HB2 -0.12 0.08 0.11 -0.04 3.15 3.17 3kkcA1 PHE 145 HB3 -0.09 0.08 0.21 -0.04 3.06 3.22 3kkcA1 PHE 145 HD2 -0.50 0.03 -0.07 -0.04 7.28 6.71 3kkcA1 PHE 145 HE2 -0.09 -0.02 -0.05 -0.04 7.38 7.18 3kkcA1 PHE 145 HZ -0.02 -0.02 -0.04 -0.04 7.32 7.21 3kkcA1 ILE 146 H 0.11 0.57 0.02 -0.55 8.25 8.41 3kkcA1 ILE 146 HA -0.01 -0.01 0.33 -0.75 4.18 3.73 3kkcA1 ILE 146 HB 0.04 0.08 0.12 -0.04 1.89 2.09 3kkcA1 ILE 146 HG12 0.04 -0.07 0.03 -0.04 1.49 1.45 3kkcA1 ILE 146 HG13 0.06 0.29 0.15 -0.04 1.21 1.67 3kkcA1 ILE 146 HG23 0.17 -0.02 -0.05 -0.04 0.93 0.99 3kkcA1 ILE 146 HD13 -0.03 -0.02 -0.00 -0.04 0.88 0.78 3kkcA1 GLU 147 H -0.01 0.55 -0.24 -0.55 8.60 8.35 3kkcA1 GLU 147 HA 0.06 -0.00 0.44 -0.75 4.29 4.04 3kkcA1 GLU 147 HB2 -0.02 0.28 0.17 -0.04 2.09 2.48 3kkcA1 GLU 147 HB3 -0.01 0.02 -0.02 -0.04 1.99 1.94 3kkcA1 GLU 147 HG2 -0.00 -0.01 -0.01 -0.04 2.34 2.28 3kkcA1 GLU 147 HG3 0.06 -0.04 0.03 -0.04 2.34 2.35 3kkcA1 THR 148 H -0.05 0.66 -0.12 -0.55 8.28 8.22 3kkcA1 THR 148 HA 0.08 -0.02 0.47 -0.75 4.39 4.17 3kkcA1 THR 148 HB -0.24 0.11 0.22 -0.04 4.32 4.37 3kkcA1 THR 148 HG23 0.03 -0.03 -0.11 -0.04 1.22 1.06 3kkcA1 LEU 149 H -0.23 0.60 -0.22 -0.55 8.37 7.97 3kkcA1 LEU 149 HA 0.09 -0.04 0.30 -0.75 4.35 3.95 3kkcA1 LEU 149 HB2 -0.53 -0.02 0.05 -0.04 1.64 1.10 3kkcA1 LEU 149 HB3 -0.24 0.21 0.17 -0.04 1.64 1.74 3kkcA1 LEU 149 HG -0.22 0.02 -0.21 -0.04 1.64 1.19 3kkcA1 LEU 149 HD13 -0.04 -0.03 -0.04 -0.04 0.93 0.78 3kkcA1 LEU 149 HD23 -0.58 -0.02 -0.06 -0.04 0.89 0.18 3kkcA1 LYS 150 H 0.05 0.63 0.03 -0.55 8.42 8.58 3kkcA1 LYS 150 HA 0.00 -0.02 0.37 -0.75 4.32 3.92 3kkcA1 LYS 150 HB2 0.15 0.07 0.13 -0.04 1.87 2.17 3kkcA1 LYS 150 HB3 0.24 -0.02 -0.07 -0.04 1.79 1.89 3kkcA1 LYS 150 HG2 0.08 -0.01 -0.06 -0.04 1.46 1.43 3kkcA1 LYS 150 HG3 0.07 -0.01 0.01 -0.04 1.46 1.48 3kkcA1 LYS 150 HD2 0.11 -0.04 -0.08 -0.04 1.69 1.64 3kkcA1 LYS 150 HD3 0.11 -0.01 -0.05 -0.04 1.68 1.70 3kkcA1 LYS 150 HE2 0.13 0.03 -0.02 -0.04 2.99 3.09 3kkcA1 LYS 150 HE3 0.12 -0.02 -0.01 -0.04 2.99 3.04 3kkcA1 TRP 151 H 0.38 0.59 -0.27 -0.55 7.97 8.12 3kkcA1 TRP 151 HA 0.21 -0.03 0.34 -0.75 4.62 4.40 3kkcA1 TRP 151 HB2 0.07 -0.06 0.09 -0.04 3.23 3.29 3kkcA1 TRP 151 HB3 0.08 0.25 0.22 -0.04 3.23 3.74 3kkcA1 TRP 151 HD1 0.03 -0.03 -0.00 -0.04 7.22 7.18 3kkcA1 TRP 151 HE1 0.04 -0.04 -0.03 -0.04 10.20 10.12 3kkcA1 TRP 151 HE3 0.15 0.21 0.02 -0.04 7.59 7.93 3kkcA1 TRP 151 HZ2 0.06 -0.04 -0.03 -0.04 7.44 7.39 3kkcA1 TRP 151 HZ3 0.12 -0.03 -0.02 -0.04 7.13 7.16 3kkcA1 TRP 151 HH2 0.10 -0.03 -0.02 -0.04 7.19 7.20 3kkcA1 TRP 152 H 0.49 0.55 -0.10 -0.55 7.97 8.36 3kkcA1 TRP 152 HA -0.76 -0.03 0.37 -0.75 4.62 3.45 3kkcA1 TRP 152 HB2 0.20 0.01 0.07 -0.04 3.23 3.47 3kkcA1 TRP 152 HB3 -0.02 0.16 0.15 -0.04 3.23 3.48 3kkcA1 TRP 152 HD1 -0.12 -0.02 0.04 -0.04 7.22 7.09 3kkcA1 TRP 152 HE1 0.00 -0.07 -0.07 -0.04 10.20 10.02 3kkcA1 TRP 152 HE3 -0.07 0.07 -0.03 -0.04 7.59 7.52 3kkcA1 TRP 152 HZ2 0.01 -0.08 -0.20 -0.04 7.44 7.13 3kkcA1 TRP 152 HZ3 0.03 -0.02 0.01 -0.04 7.13 7.12 3kkcA1 TRP 152 HH2 0.03 0.02 -0.05 -0.04 7.19 7.15 3kkcA1 LEU 153 H -0.03 0.50 -0.16 -0.55 8.37 8.13 3kkcA1 LEU 153 HA -0.53 0.05 0.42 -0.75 4.35 3.54 3kkcA1 LEU 153 HB2 -0.23 0.10 0.09 -0.04 1.64 1.56 3kkcA1 LEU 153 HB3 -0.27 -0.06 0.01 -0.04 1.64 1.29 3kkcA1 LEU 153 HG -0.04 0.13 0.00 -0.04 1.64 1.68 3kkcA1 LEU 153 HD13 -0.03 -0.05 -0.07 -0.04 0.93 0.74 3kkcA1 LEU 153 HD23 -0.29 -0.03 -0.13 -0.04 0.89 0.40 3kkcA1 HIS 154 H -0.17 0.40 -0.30 -0.55 8.41 7.80 3kkcA1 HIS 154 HA -0.15 0.03 0.53 -0.75 4.63 4.29 3kkcA1 HIS 154 HB2 -0.19 0.15 0.07 -0.04 3.26 3.26 3kkcA1 HIS 154 HB3 -0.12 -0.12 0.06 -0.04 3.20 2.98 3kkcA1 HIS 154 HD2 -0.05 -0.03 0.01 -0.04 6.97 6.85 3kkcA1 HIS 154 HE1 0.03 -0.07 -0.06 -0.04 7.75 7.61 3kkcA1 GLN 155 H -0.38 0.32 -0.56 -0.55 8.47 7.30 3kkcA1 GLN 155 HA -0.26 -0.07 0.48 -0.75 4.36 3.76 3kkcA1 GLN 155 HB2 -0.46 0.31 0.11 -0.04 2.15 2.06 3kkcA1 GLN 155 HB3 -0.31 -0.07 -0.20 -0.04 2.02 1.40 3kkcA1 GLN 155 HG2 -1.17 0.42 0.05 -0.04 2.40 1.66 3kkcA1 GLN 155 HG3 -1.31 -0.10 -0.02 -0.04 2.39 0.92 3kkcA1 GLN 155 HE21 -0.02 -0.07 0.01 -0.04 6.97 6.86 3kkcA1 GLN 155 HE22 -0.20 0.09 0.02 -0.04 7.69 7.57 3kkcA1 ARG 156 H -0.13 0.06 0.17 -0.55 8.46 8.00 3kkcA1 ARG 156 HA -0.12 0.16 0.50 -0.75 4.34 4.12 3kkcA1 ARG 156 HB2 -0.07 -0.06 0.16 -0.04 1.90 1.89 3kkcA1 ARG 156 HB3 -0.06 -0.03 -0.01 -0.04 1.80 1.66 3kkcA1 ARG 156 HG2 -0.05 -0.05 0.04 -0.04 1.67 1.57 3kkcA1 ARG 156 HG3 -0.06 -0.02 0.04 -0.04 1.67 1.59 3kkcA1 ARG 156 HD2 -0.09 0.10 -0.01 -0.04 3.22 3.19 3kkcA1 ARG 156 HD3 -0.06 -0.05 0.00 -0.04 3.22 3.08 3kkcA1 GLN 157 H -0.09 0.06 -0.05 -0.55 8.47 7.85 3kkcA1 GLN 157 HA -0.05 0.19 0.86 -0.75 4.36 4.61 3kkcA1 GLN 157 HB2 -0.01 -0.03 0.18 -0.04 2.15 2.25 3kkcA1 GLN 157 HB3 0.00 0.02 0.05 -0.04 2.02 2.06 3kkcA1 GLN 157 HG2 -0.03 -0.08 -0.10 -0.04 2.40 2.16 3kkcA1 GLN 157 HG3 -0.00 -0.02 -0.00 -0.04 2.39 2.32 3kkcA1 GLN 157 HE21 -0.03 0.02 -0.04 -0.04 6.97 6.88 3kkcA1 GLN 157 HE22 -0.02 -0.06 -0.08 -0.04 7.69 7.49 3kkcA1 LYS 158 H -0.06 0.23 -0.12 -0.55 8.42 7.91 3kkcA1 LYS 158 HA 0.04 0.20 0.52 -0.75 4.32 4.33 3kkcA1 LYS 158 HB2 -0.09 -0.07 -0.01 -0.04 1.87 1.66 3kkcA1 LYS 158 HB3 -0.54 0.21 -0.02 -0.04 1.79 1.39 3kkcA1 LYS 158 HG2 -0.28 0.21 -0.24 -0.04 1.46 1.11 3kkcA1 LYS 158 HG3 -0.16 -0.10 0.01 -0.04 1.46 1.16 3kkcA1 LYS 158 HD2 -0.35 0.00 0.01 -0.04 1.69 1.31 3kkcA1 LYS 158 HD3 -0.63 -0.13 -0.03 -0.04 1.68 0.85 3kkcA1 LYS 158 HE2 -1.04 0.19 -0.04 -0.04 2.99 2.06 3kkcA1 LYS 158 HE3 -0.49 0.25 0.04 -0.04 2.99 2.75 3kkcA1 THR 160 HA 0.19 0.07 0.17 -0.75 4.39 4.07 3kkcA1 THR 160 HB 0.08 -0.02 0.10 -0.04 4.32 4.44 3kkcA1 THR 160 HG23 0.08 0.04 0.10 -0.04 1.22 1.41 3kkcA1 VAL 161 H 0.18 0.18 0.07 -0.55 8.24 8.12 3kkcA1 VAL 161 HA -0.29 0.11 0.27 -0.75 4.13 3.47 3kkcA1 VAL 161 HB 0.00 0.03 0.02 -0.04 2.12 2.13 3kkcA1 VAL 161 HG13 0.32 0.02 -0.00 -0.04 0.97 1.28 3kkcA1 VAL 161 HG23 0.04 -0.01 -0.13 -0.04 0.95 0.82 3kkcA1 GLU 162 H 0.01 0.06 -0.29 -0.55 8.60 7.84 3kkcA1 GLU 162 HA -0.04 0.08 0.40 -0.75 4.29 3.98 3kkcA1 GLU 162 HB2 -0.02 0.06 -0.08 -0.04 2.09 2.01 3kkcA1 GLU 162 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 3kkcA1 GLU 162 HG2 0.02 -0.12 0.02 -0.04 2.34 2.22 3kkcA1 GLU 162 HG3 0.02 0.06 0.00 -0.04 2.34 2.38 3kkcA1 ASP 163 H -0.03 0.13 -0.13 -0.55 8.40 7.82 3kkcA1 ASP 163 HA -0.27 0.02 0.58 -0.75 4.63 4.20 3kkcA1 ASP 163 HB2 0.05 0.30 0.19 -0.04 2.71 3.21 3kkcA1 ASP 163 HB3 0.10 -0.00 0.01 -0.04 2.70 2.77 3kkcA1 LEU 164 H -0.16 0.55 -0.12 -0.55 8.37 8.09 3kkcA1 LEU 164 HA 0.03 0.03 0.38 -0.75 4.35 4.04 3kkcA1 LEU 164 HB2 -0.64 0.03 0.06 -0.04 1.64 1.06 3kkcA1 LEU 164 HB3 -0.75 0.07 0.09 -0.04 1.64 1.00 3kkcA1 LEU 164 HG -0.20 -0.04 -0.08 -0.04 1.64 1.28 3kkcA1 LEU 164 HD13 -0.08 0.01 -0.04 -0.04 0.93 0.78 3kkcA1 LEU 164 HD23 -0.89 -0.00 -0.13 -0.04 0.89 -0.18 3kkcA1 LEU 165 H -0.17 0.58 -0.09 -0.55 8.37 8.14 3kkcA1 LEU 165 HA -0.01 0.03 0.41 -0.75 4.35 4.03 3kkcA1 LEU 165 HB2 -0.07 0.02 0.08 -0.04 1.64 1.63 3kkcA1 LEU 165 HB3 -0.05 0.06 0.12 -0.04 1.64 1.73 3kkcA1 LEU 165 HG 0.04 0.01 -0.11 -0.04 1.64 1.54 3kkcA1 LEU 165 HD13 0.04 -0.01 0.03 -0.04 0.93 0.96 3kkcA1 LEU 165 HD23 -0.00 -0.04 -0.00 -0.04 0.89 0.81 3kkcA1 LYS 166 H -0.12 0.38 -0.45 -0.55 8.42 7.68 3kkcA1 LYS 166 HA -0.02 0.00 0.46 -0.75 4.32 4.01 3kkcA1 LYS 166 HB2 -0.15 -0.04 0.12 -0.04 1.87 1.76 3kkcA1 LYS 166 HB3 -0.40 0.19 0.32 -0.04 1.79 1.86 3kkcA1 LYS 166 HG2 -0.32 0.03 -0.31 -0.04 1.46 0.82 3kkcA1 LYS 166 HG3 -0.12 -0.05 -0.03 -0.04 1.46 1.22 3kkcA1 LYS 166 HD2 -0.23 -0.04 -0.00 -0.04 1.69 1.37 3kkcA1 LYS 166 HD3 -0.82 0.02 0.04 -0.04 1.68 0.88 3kkcA1 LYS 166 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 3kkcA1 LYS 166 HE3 -0.06 -0.02 -0.02 -0.04 2.99 2.84 3kkcA1 TYR 167 H -0.26 0.66 0.14 -0.55 8.29 8.28 3kkcA1 TYR 167 HA 0.02 -0.01 0.40 -0.75 4.56 4.21 3kkcA1 TYR 167 HB2 0.03 0.05 0.11 -0.04 3.06 3.21 3kkcA1 TYR 167 HB3 0.02 -0.02 0.07 -0.04 2.98 3.00 3kkcA1 TYR 167 HD2 0.04 -0.00 -0.05 -0.04 7.15 7.10 3kkcA1 TYR 167 HE2 0.04 -0.03 -0.02 -0.04 6.85 6.81 3kkcA1 TYR 168 H 0.19 0.36 -0.53 -0.55 8.29 7.76 3kkcA1 TYR 168 HA 0.05 0.09 0.60 -0.75 4.56 4.55 3kkcA1 TYR 168 HB2 -0.00 -0.05 0.06 -0.04 3.06 3.03 3kkcA1 TYR 168 HB3 0.01 0.04 0.13 -0.04 2.98 3.12 3kkcA1 TYR 168 HD2 0.04 0.00 -0.06 -0.04 7.15 7.10 3kkcA1 TYR 168 HE2 0.09 -0.06 -0.20 -0.04 6.85 6.63 3kkcA1 LEU 169 H 0.13 0.41 -0.03 -0.55 8.37 8.34 3kkcA1 LEU 169 HA -0.13 -0.00 0.41 -0.75 4.35 3.87 3kkcA1 LEU 169 HB2 0.11 0.24 0.31 -0.04 1.64 2.26 3kkcA1 LEU 169 HB3 0.19 -0.06 0.00 -0.04 1.64 1.74 3kkcA1 LEU 169 HG 0.05 -0.05 0.03 -0.04 1.64 1.63 3kkcA1 LEU 169 HD13 -0.21 -0.01 0.00 -0.04 0.93 0.67 3kkcA1 LEU 169 HD23 0.08 -0.01 0.02 -0.04 0.89 0.94 3kkcA1 THR 170 H 0.05 0.54 -0.18 -0.55 8.28 8.15 3kkcA1 THR 170 HA 0.05 0.02 0.37 -0.75 4.39 4.08 3kkcA1 THR 170 HB 0.06 -0.06 0.09 -0.04 4.32 4.37 3kkcA1 THR 170 HG23 0.06 0.00 -0.01 -0.04 1.22 1.23 3kkcA1 VAL 172 HA 0.00 -0.14 0.30 -0.75 4.13 3.55 3kkcA1 VAL 172 HB -0.02 -0.14 -0.02 -0.04 2.12 1.91 3kkcA1 VAL 172 HG13 -0.30 0.01 0.06 -0.04 0.97 0.69 3kkcA1 VAL 172 HG23 -0.27 0.04 -0.01 -0.04 0.95 0.66 3kkcA1 GLU 173 H 0.01 0.54 -0.53 -0.55 8.60 8.08 3kkcA1 GLU 173 HA 0.10 0.00 0.32 -0.75 4.29 3.96 3kkcA1 GLU 173 HB2 0.11 -0.08 0.17 -0.04 2.09 2.25 3kkcA1 GLU 173 HB3 0.09 0.27 0.18 -0.04 1.99 2.49 3kkcA1 GLU 173 HG2 0.02 -0.01 -0.35 -0.04 2.34 1.96 3kkcA1 GLU 173 HG3 0.01 -0.07 -0.18 -0.04 2.34 2.06 3kkcA1 ARG 174 H 0.02 0.54 0.41 -0.55 8.46 8.87 3kkcA1 ARG 174 HA -0.01 0.15 0.60 -0.75 4.34 4.32 3kkcA1 ARG 174 HB2 -0.02 0.32 -0.26 -0.04 1.90 1.90 3kkcA1 ARG 174 HB3 -0.01 -0.02 0.06 -0.04 1.80 1.79 3kkcA1 ARG 174 HG2 -0.03 -0.17 0.07 -0.04 1.67 1.51 3kkcA1 ARG 174 HG3 -0.03 -0.02 0.11 -0.04 1.67 1.70 3kkcA1 ARG 174 HD2 -0.05 0.16 -0.01 -0.04 3.22 3.28 3kkcA1 ARG 174 HD3 -0.05 -0.04 -0.02 -0.04 3.22 3.07