============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 39 rings ring int. center anis. iso. HIS 29 0.900 282.051 77.012 76.898 -99.200 -91.000 TYR 33 0.840 277.677 68.511 74.993 -99.200 -91.000 TRP 34 1.040 268.959 69.688 75.764 -99.200 -91.000 TRP6 34 1.020 267.915 70.655 77.660 -99.200 -91.000 TYR 35 0.840 275.600 64.521 79.521 -99.200 -91.000 HIS 41 0.900 269.759 53.472 84.820 -99.200 -91.000 HIS 47 0.900 268.645 64.001 70.669 -99.200 -91.000 TYR 48 0.840 276.749 64.277 70.473 -99.200 -91.000 TYR 50 0.840 280.238 68.534 67.376 -99.200 -91.000 TYR 64 0.840 264.177 62.154 75.998 -99.200 -91.000 PHE 74 1.000 270.944 71.271 72.072 -99.200 -91.000 TYR 89 0.840 264.191 65.052 81.189 -99.200 -91.000 PHE 90 1.000 270.729 68.515 86.304 -99.200 -91.000 TYR 100 0.840 282.087 76.078 81.858 -99.200 -91.000 PHE 101 1.000 276.875 68.824 83.335 -99.200 -91.000 PHE 124 1.000 253.276 68.380 113.849 -99.200 -91.000 PHE 146 1.000 254.038 66.549 99.421 -99.200 -91.000 PHE 147 1.000 249.624 67.348 91.681 -99.200 -91.000 HIS 150 0.900 257.635 68.458 89.336 -99.200 -91.000 TRP 155 1.040 262.459 76.017 108.176 -99.200 -91.000 TRP6 155 1.020 260.606 75.719 109.649 -99.200 -91.000 TRP 156 1.040 260.203 82.323 104.219 -99.200 -91.000 TRP6 156 1.020 261.467 84.021 103.161 -99.200 -91.000 HIS 163 0.900 269.304 80.085 103.510 -99.200 -91.000 TYR 173 0.840 262.285 60.784 103.563 -99.200 -91.000 TYR 178 0.840 250.491 60.331 92.896 -99.200 -91.000 TYR 180 0.840 256.005 61.712 95.485 -99.200 -91.000 PHE 192 1.000 264.812 84.698 117.141 -99.200 -91.000 TRP 193 1.040 259.732 78.841 121.926 -99.200 -91.000 TRP6 193 1.020 258.280 78.831 120.038 -99.200 -91.000 HIS 194 0.900 260.940 80.664 126.271 -99.200 -91.000 HIS 199 0.900 255.626 85.270 111.333 -99.200 -91.000 PHE 200 1.000 259.896 81.566 115.775 -99.200 -91.000 PHE 206 1.000 251.926 71.292 93.962 -99.200 -91.000 HIS 207 0.900 257.305 75.218 91.210 -99.200 -91.000 TRP 215 1.040 241.714 71.558 88.110 -99.200 -91.000 TRP6 215 1.020 242.138 69.302 88.692 -99.200 -91.000 TRP 232 1.040 254.723 85.922 116.677 -99.200 -91.000 TRP6 232 1.020 253.469 86.600 114.774 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ckbD1 GLU 1 HA -0.00 -0.02 0.13 -0.75 4.29 3.64 2ckbD1 GLU 1 HB2 0.01 0.03 0.07 -0.04 2.09 2.15 2ckbD1 GLU 1 HB3 0.01 -0.19 0.18 -0.04 1.99 1.95 2ckbD1 GLU 1 HG2 0.01 -0.08 -0.09 -0.04 2.34 2.14 2ckbD1 GLU 1 HG3 0.01 0.04 -0.03 -0.04 2.34 2.32 2ckbD1 ALA 2 H 0.02 0.07 0.07 -0.55 8.40 8.02 2ckbD1 ALA 2 HA 0.05 0.08 0.17 -0.75 4.34 3.88 2ckbD1 ALA 2 HB3 0.11 0.07 0.10 -0.04 1.41 1.65 2ckbD1 ALA 3 H 0.03 0.05 -0.01 -0.55 8.40 7.93 2ckbD1 ALA 3 HA 0.03 0.23 0.62 -0.75 4.34 4.47 2ckbD1 ALA 3 HB3 0.03 0.01 -0.05 -0.04 1.41 1.36 2ckbD1 VAL 4 H 0.04 0.24 0.07 -0.55 8.24 8.04 2ckbD1 VAL 4 HA 0.05 0.14 0.85 -0.75 4.13 4.42 2ckbD1 VAL 4 HB 0.06 0.05 0.16 -0.04 2.12 2.35 2ckbD1 VAL 4 HG13 0.01 -0.04 -0.30 -0.04 0.97 0.60 2ckbD1 VAL 4 HG23 0.09 0.04 -0.19 -0.04 0.95 0.85 2ckbD1 THR 5 H 0.05 0.52 0.04 -0.55 8.28 8.34 2ckbD1 THR 5 HA 0.05 0.01 0.58 -0.75 4.39 4.27 2ckbD1 THR 5 HB 0.05 0.05 0.16 -0.04 4.32 4.54 2ckbD1 THR 5 HG23 0.05 -0.01 -0.11 -0.04 1.22 1.11 2ckbD1 GLN 6 H 0.06 0.15 0.22 -0.55 8.47 8.37 2ckbD1 GLN 6 HA 0.13 0.25 1.15 -0.75 4.36 5.14 2ckbD1 GLN 6 HB2 0.08 -0.04 -0.04 -0.04 2.15 2.10 2ckbD1 GLN 6 HB3 0.10 -0.04 0.27 -0.04 2.02 2.30 2ckbD1 GLN 6 HG2 0.25 0.19 -0.20 -0.04 2.40 2.60 2ckbD1 GLN 6 HG3 0.09 -0.04 -0.07 -0.04 2.39 2.34 2ckbD1 GLN 6 HE21 0.36 0.10 0.12 -0.04 6.97 7.51 2ckbD1 GLN 6 HE22 0.08 0.02 0.03 -0.04 7.69 7.78 2ckbD1 SER 7 H 0.12 0.41 0.21 -0.55 8.46 8.66 2ckbD1 SER 7 HA 0.04 0.15 0.84 -0.75 4.49 4.77 2ckbD1 SER 7 HB2 0.06 -0.03 -0.00 -0.04 3.95 3.93 2ckbD1 SER 7 HB3 0.03 0.00 0.01 -0.04 3.93 3.93 2ckbD1 PRO 8 HA 0.00 0.04 0.43 -0.51 4.44 4.39 2ckbD1 PRO 8 HB2 -0.05 0.01 0.17 -0.04 2.28 2.37 2ckbD1 PRO 8 HB3 -0.01 0.02 0.17 -0.04 2.02 2.16 2ckbD1 PRO 8 HG2 -0.06 0.01 -0.12 -0.04 2.03 1.81 2ckbD1 PRO 8 HG3 -0.04 0.06 0.05 -0.04 2.03 2.06 2ckbD1 PRO 8 HD2 -0.02 0.05 0.31 -0.04 3.68 3.98 2ckbD1 PRO 8 HD3 -0.01 0.12 0.40 -0.04 3.65 4.13 2ckbD1 ARG 9 H -0.07 0.10 0.24 -0.55 8.46 8.18 2ckbD1 ARG 9 HA -0.06 0.47 1.08 -0.75 4.34 5.07 2ckbD1 ARG 9 HB2 -0.10 -0.09 0.14 -0.04 1.90 1.82 2ckbD1 ARG 9 HB3 -0.11 -0.01 0.13 -0.04 1.80 1.77 2ckbD1 ARG 9 HG2 -0.00 0.36 0.20 -0.04 1.67 2.19 2ckbD1 ARG 9 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.61 2ckbD1 ARG 9 HD2 0.02 -0.10 0.08 -0.04 3.22 3.18 2ckbD1 ARG 9 HD3 -0.01 -0.07 0.04 -0.04 3.22 3.14 2ckbD1 ASN 10 H -0.12 0.11 0.03 -0.55 8.53 8.00 2ckbD1 ASN 10 HA -0.30 0.13 0.57 -0.75 4.76 4.40 2ckbD1 ASN 10 HB2 -0.25 0.05 -0.06 -0.04 2.88 2.59 2ckbD1 ASN 10 HB3 -0.46 0.07 0.16 -0.04 2.79 2.52 2ckbD1 ASN 10 HD21 -0.88 -0.02 -0.13 -0.04 7.03 5.96 2ckbD1 ASN 10 HD22 -0.62 0.07 -0.13 -0.04 7.74 7.02 2ckbD1 LYS 11 H -0.13 0.62 0.27 -0.55 8.42 8.63 2ckbD1 LYS 11 HA 0.02 0.08 0.55 -0.75 4.32 4.21 2ckbD1 LYS 11 HB2 -0.06 0.04 -0.35 -0.04 1.87 1.47 2ckbD1 LYS 11 HB3 -0.07 -0.04 -0.12 -0.04 1.79 1.53 2ckbD1 LYS 11 HG2 -0.01 0.02 -0.34 -0.04 1.46 1.09 2ckbD1 LYS 11 HG3 -0.01 0.00 0.04 -0.04 1.46 1.45 2ckbD1 LYS 11 HD2 -0.05 0.02 -0.09 -0.04 1.69 1.53 2ckbD1 LYS 11 HD3 -0.06 -0.03 -0.15 -0.04 1.68 1.40 2ckbD1 LYS 11 HE2 -0.02 -0.01 -0.05 -0.04 2.99 2.87 2ckbD1 LYS 11 HE3 -0.01 -0.02 0.00 -0.04 2.99 2.92 2ckbD1 VAL 12 H 0.03 0.31 0.14 -0.55 8.24 8.17 2ckbD1 VAL 12 HA 0.02 0.38 0.97 -0.75 4.13 4.75 2ckbD1 VAL 12 HB 0.02 0.04 0.10 -0.04 2.12 2.24 2ckbD1 VAL 12 HG13 0.12 -0.01 -0.07 -0.04 0.97 0.97 2ckbD1 VAL 12 HG23 -0.28 -0.03 0.08 -0.04 0.95 0.67 2ckbD1 ALA 13 H 0.02 0.38 0.02 -0.55 8.40 8.27 2ckbD1 ALA 13 HA 0.02 0.18 0.99 -0.75 4.34 4.77 2ckbD1 ALA 13 HB3 -0.02 -0.01 -0.08 -0.04 1.41 1.27 2ckbD1 VAL 14 H 0.01 0.12 0.13 -0.55 8.24 7.96 2ckbD1 VAL 14 HA 0.03 0.05 0.63 -0.75 4.13 4.08 2ckbD1 VAL 14 HB 0.02 0.05 0.06 -0.04 2.12 2.21 2ckbD1 VAL 14 HG13 0.04 -0.02 -0.00 -0.04 0.97 0.94 2ckbD1 VAL 14 HG23 0.01 0.05 -0.05 -0.04 0.95 0.92 2ckbD1 THR 15 H 0.02 0.27 0.19 -0.55 8.28 8.21 2ckbD1 THR 15 HA -0.00 0.03 0.28 -0.75 4.39 3.94 2ckbD1 THR 15 HB 0.01 -0.04 0.08 -0.04 4.32 4.32 2ckbD1 THR 15 HG23 -0.00 -0.02 0.12 -0.04 1.22 1.28 2ckbD1 GLY 16 H -0.02 0.58 0.23 -0.55 8.43 8.68 2ckbD1 GLY 16 HA2 -0.02 -0.06 0.35 -0.51 4.01 3.77 2ckbD1 GLY 16 HA3 -0.01 -0.04 0.36 -0.51 4.01 3.82 2ckbD1 GLY 17 H -0.02 0.07 -0.24 -0.55 8.43 7.68 2ckbD1 GLY 17 HA2 -0.01 0.13 0.96 -0.51 4.01 4.57 2ckbD1 GLY 17 HA3 -0.02 0.01 0.21 -0.51 4.01 3.71 2ckbD1 LYS 18 H -0.02 0.11 0.17 -0.55 8.42 8.12 2ckbD1 LYS 18 HA -0.05 0.41 1.23 -0.75 4.32 5.15 2ckbD1 LYS 18 HB2 -0.03 0.00 0.13 -0.04 1.87 1.93 2ckbD1 LYS 18 HB3 -0.02 -0.05 0.20 -0.04 1.79 1.87 2ckbD1 LYS 18 HG2 -0.04 -0.04 -0.25 -0.04 1.46 1.09 2ckbD1 LYS 18 HG3 -0.04 0.05 -0.25 -0.04 1.46 1.17 2ckbD1 LYS 18 HD2 -0.03 -0.05 -0.06 -0.04 1.69 1.51 2ckbD1 LYS 18 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.57 2ckbD1 LYS 18 HE2 -0.02 -0.00 -0.14 -0.04 2.99 2.78 2ckbD1 LYS 18 HE3 -0.03 -0.01 -0.21 -0.04 2.99 2.70 2ckbD1 VAL 19 H -0.07 0.82 0.35 -0.55 8.24 8.79 2ckbD1 VAL 19 HA -0.06 0.13 0.96 -0.75 4.13 4.41 2ckbD1 VAL 19 HB -0.09 0.01 0.06 -0.04 2.12 2.05 2ckbD1 VAL 19 HG13 -0.11 -0.01 -0.33 -0.04 0.97 0.48 2ckbD1 VAL 19 HG23 -0.05 -0.01 -0.24 -0.04 0.95 0.61 2ckbD1 THR 20 H -0.07 0.23 0.14 -0.55 8.28 8.03 2ckbD1 THR 20 HA -0.15 0.32 1.08 -0.75 4.39 4.89 2ckbD1 THR 20 HB -0.05 -0.03 0.01 -0.04 4.32 4.21 2ckbD1 THR 20 HG23 -0.08 0.01 -0.29 -0.04 1.22 0.82 2ckbD1 LEU 21 H -0.28 0.54 0.26 -0.55 8.37 8.34 2ckbD1 LEU 21 HA -0.05 0.18 0.88 -0.75 4.35 4.62 2ckbD1 LEU 21 HB2 -0.46 -0.10 -0.05 -0.04 1.64 0.98 2ckbD1 LEU 21 HB3 -0.02 0.11 -0.08 -0.04 1.64 1.62 2ckbD1 LEU 21 HG -0.21 -0.11 -0.25 -0.04 1.64 1.02 2ckbD1 LEU 21 HD13 -0.35 0.01 -0.04 -0.04 0.93 0.51 2ckbD1 LEU 21 HD23 -0.18 0.01 -0.20 -0.04 0.89 0.48 2ckbD1 SER 22 H 0.10 0.85 0.41 -0.55 8.46 9.28 2ckbD1 SER 22 HA 0.22 0.25 1.10 -0.75 4.49 5.30 2ckbD1 SER 22 HB2 0.13 -0.08 0.01 -0.04 3.95 3.97 2ckbD1 SER 22 HB3 0.08 -0.03 -0.02 -0.04 3.93 3.92 2ckbD1 CYS 23 H 0.32 0.56 0.34 -0.55 8.50 9.17 2ckbD1 CYS 23 HA 0.16 0.28 1.11 -0.75 4.58 5.37 2ckbD1 CYS 23 HB2 -0.08 -0.01 -0.08 -0.04 2.97 2.76 2ckbD1 CYS 23 HB3 0.16 -0.06 0.11 -0.04 2.97 3.13 2ckbD1 ASN 24 H 0.09 0.61 0.28 -0.55 8.53 8.96 2ckbD1 ASN 24 HA 0.08 0.10 0.77 -0.75 4.76 4.96 2ckbD1 ASN 24 HB2 0.06 -0.03 0.12 -0.04 2.88 2.99 2ckbD1 ASN 24 HB3 0.05 0.05 0.01 -0.04 2.79 2.86 2ckbD1 ASN 24 HD21 0.05 -0.01 -0.04 -0.04 7.03 7.00 2ckbD1 ASN 24 HD22 0.05 0.01 -0.02 -0.04 7.74 7.73 2ckbD1 GLN 25 H 0.05 0.12 0.18 -0.55 8.47 8.27 2ckbD1 GLN 25 HA 0.05 0.45 1.04 -0.75 4.36 5.15 2ckbD1 GLN 25 HB2 0.05 0.02 0.14 -0.04 2.15 2.32 2ckbD1 GLN 25 HB3 0.04 0.12 -0.10 -0.04 2.02 2.03 2ckbD1 GLN 25 HG2 0.02 0.20 0.05 -0.04 2.40 2.63 2ckbD1 GLN 25 HG3 0.02 -0.23 -0.10 -0.04 2.39 2.04 2ckbD1 GLN 25 HE21 0.07 -0.02 -0.01 -0.04 6.97 6.97 2ckbD1 GLN 25 HE22 0.03 0.07 -0.06 -0.04 7.69 7.70 2ckbD1 THR 26 H 0.04 0.17 0.16 -0.55 8.28 8.11 2ckbD1 THR 26 HA 0.01 0.11 0.49 -0.75 4.39 4.25 2ckbD1 THR 26 HB 0.01 0.01 0.27 -0.04 4.32 4.57 2ckbD1 THR 26 HG23 0.02 0.06 -0.03 -0.04 1.22 1.22 2ckbD1 ASN 27 H 0.02 0.10 0.19 -0.55 8.53 8.29 2ckbD1 ASN 27 HA -0.03 0.27 0.84 -0.75 4.76 5.08 2ckbD1 ASN 27 HB2 0.09 -0.11 0.02 -0.04 2.88 2.83 2ckbD1 ASN 27 HB3 0.04 0.10 0.11 -0.04 2.79 3.00 2ckbD1 ASN 27 HD21 0.25 0.30 -0.26 -0.04 7.03 7.27 2ckbD1 ASN 27 HD22 0.40 0.06 0.01 -0.04 7.74 8.17 2ckbD1 ASN 28 H -0.04 0.01 -0.02 -0.55 8.53 7.93 2ckbD1 ASN 28 HA -0.05 0.07 0.23 -0.75 4.76 4.26 2ckbD1 ASN 28 HB2 -0.09 -0.02 -0.46 -0.04 2.88 2.27 2ckbD1 ASN 28 HB3 -0.14 0.11 0.08 -0.04 2.79 2.80 2ckbD1 ASN 28 HD21 -0.03 -0.01 -0.00 -0.04 7.03 6.94 2ckbD1 ASN 28 HD22 -0.04 0.02 -0.06 -0.04 7.74 7.62 2ckbD1 HIS 29 H -0.09 -0.14 -0.80 -0.55 8.41 6.84 2ckbD1 HIS 29 HA -0.06 0.06 0.38 -0.75 4.63 4.25 2ckbD1 HIS 29 HB2 -0.09 -0.05 -0.01 -0.04 3.26 3.08 2ckbD1 HIS 29 HB3 -0.11 -0.11 -0.14 -0.04 3.20 2.80 2ckbD1 HIS 29 HD2 -0.11 -0.02 -0.11 -0.04 6.97 6.69 2ckbD1 HIS 29 HE1 -0.40 0.07 0.02 -0.04 7.75 7.40 2ckbD1 ASN 30 H 0.04 0.14 0.18 -0.55 8.53 8.34 2ckbD1 ASN 30 HA -0.04 0.03 0.23 -0.75 4.76 4.23 2ckbD1 ASN 30 HB2 0.03 -0.10 0.15 -0.04 2.88 2.91 2ckbD1 ASN 30 HB3 0.01 0.41 -0.05 -0.04 2.79 3.12 2ckbD1 ASN 30 HD21 0.00 -0.06 0.08 -0.04 7.03 7.02 2ckbD1 ASN 30 HD22 0.01 0.21 0.18 -0.04 7.74 8.09 2ckbD1 ASN 31 H -0.04 0.04 -0.13 -0.55 8.53 7.86 2ckbD1 ASN 31 HA -0.39 0.36 0.65 -0.75 4.76 4.63 2ckbD1 ASN 31 HB2 -0.03 0.43 0.30 -0.04 2.88 3.54 2ckbD1 ASN 31 HB3 -0.07 -0.02 -0.03 -0.04 2.79 2.63 2ckbD1 ASN 31 HD21 -1.04 -0.11 -0.03 -0.04 7.03 5.81 2ckbD1 ASN 31 HD22 -0.73 0.67 0.20 -0.04 7.74 7.85 2ckbD1 MET 32 H -0.63 0.22 0.27 -0.55 8.47 7.79 2ckbD1 MET 32 HA -0.19 0.38 0.98 -0.75 4.52 4.94 2ckbD1 MET 32 HB2 -0.63 0.04 0.05 -0.04 2.15 1.58 2ckbD1 MET 32 HB3 -1.13 -0.07 -0.07 -0.04 2.03 0.72 2ckbD1 MET 32 HG2 -0.04 -0.02 -0.05 -0.04 2.63 2.48 2ckbD1 MET 32 HG3 -0.05 -0.03 0.04 -0.04 2.56 2.48 2ckbD1 MET 32 HE3 0.02 -0.04 -0.10 -0.04 2.10 1.95 2ckbD1 TYR 33 H -0.01 0.21 0.37 -0.55 8.29 8.31 2ckbD1 TYR 33 HA 0.27 0.30 0.79 -0.75 4.56 5.17 2ckbD1 TYR 33 HB2 -0.09 -0.07 -0.19 -0.04 3.06 2.67 2ckbD1 TYR 33 HB3 -0.18 -0.07 0.04 -0.04 2.98 2.73 2ckbD1 TYR 33 HD2 -0.22 0.10 -0.35 -0.04 7.15 6.64 2ckbD1 TYR 33 HE2 -0.29 0.04 -0.33 -0.04 6.85 6.22 2ckbD1 TRP 34 H 0.22 0.33 0.21 -0.55 7.97 8.18 2ckbD1 TRP 34 HA 0.11 0.28 0.91 -0.75 4.62 5.17 2ckbD1 TRP 34 HB2 -0.07 -0.15 0.18 -0.04 3.23 3.16 2ckbD1 TRP 34 HB3 -0.13 0.06 0.08 -0.04 3.23 3.20 2ckbD1 TRP 34 HD1 -0.85 -0.02 -0.30 -0.04 7.22 6.01 2ckbD1 TRP 34 HE1 -0.96 -0.10 -0.27 -0.04 10.20 8.82 2ckbD1 TRP 34 HE3 0.06 0.10 -0.14 -0.04 7.59 7.57 2ckbD1 TRP 34 HZ2 -0.03 0.04 -0.35 -0.04 7.44 7.06 2ckbD1 TRP 34 HZ3 0.09 0.03 -0.32 -0.04 7.13 6.88 2ckbD1 TRP 34 HH2 0.03 0.12 -0.36 -0.04 7.19 6.93 2ckbD1 TYR 35 H 0.38 0.98 0.40 -0.55 8.29 9.50 2ckbD1 TYR 35 HA 0.05 0.33 1.16 -0.75 4.56 5.34 2ckbD1 TYR 35 HB2 0.24 0.01 -0.04 -0.04 3.06 3.23 2ckbD1 TYR 35 HB3 0.14 -0.09 -0.08 -0.04 2.98 2.90 2ckbD1 TYR 35 HD2 0.01 -0.07 -0.49 -0.04 7.15 6.56 2ckbD1 TYR 35 HE2 -0.23 0.01 -0.22 -0.04 6.85 6.38 2ckbD1 ARG 36 H 0.13 0.34 0.39 -0.55 8.46 8.77 2ckbD1 ARG 36 HA -0.03 0.25 1.24 -0.75 4.34 5.05 2ckbD1 ARG 36 HB2 -0.39 0.07 -0.09 -0.04 1.90 1.45 2ckbD1 ARG 36 HB3 -0.41 -0.03 -0.19 -0.04 1.80 1.12 2ckbD1 ARG 36 HG2 -0.11 -0.06 0.04 -0.04 1.67 1.50 2ckbD1 ARG 36 HG3 -0.06 0.03 -0.01 -0.04 1.67 1.59 2ckbD1 ARG 36 HD2 -0.21 -0.02 -0.11 -0.04 3.22 2.83 2ckbD1 ARG 36 HD3 -0.09 -0.00 -0.09 -0.04 3.22 2.99 2ckbD1 GLN 37 H 0.16 0.58 0.26 -0.55 8.47 8.93 2ckbD1 GLN 37 HA 0.11 0.10 0.43 -0.75 4.36 4.24 2ckbD1 GLN 37 HB2 0.45 0.05 0.11 -0.04 2.15 2.72 2ckbD1 GLN 37 HB3 0.19 -0.04 0.13 -0.04 2.02 2.26 2ckbD1 GLN 37 HG2 0.07 -0.06 -0.12 -0.04 2.40 2.26 2ckbD1 GLN 37 HG3 0.21 0.02 -0.05 -0.04 2.39 2.53 2ckbD1 GLN 37 HE21 0.01 -0.04 -0.09 -0.04 6.97 6.81 2ckbD1 GLN 37 HE22 -0.02 -0.05 -0.08 -0.04 7.69 7.50 2ckbD1 ASP 38 H 0.08 0.74 0.24 -0.55 8.40 8.90 2ckbD1 ASP 38 HA 0.07 0.06 0.76 -0.75 4.63 4.76 2ckbD1 ASP 38 HB2 0.03 0.04 0.01 -0.04 2.71 2.75 2ckbD1 ASP 38 HB3 0.06 0.01 0.07 -0.04 2.70 2.80 2ckbD1 THR 39 H 0.07 0.16 0.15 -0.55 8.28 8.11 2ckbD1 THR 39 HA 0.04 -0.02 0.47 -0.75 4.39 4.13 2ckbD1 THR 39 HB 0.03 0.04 -0.01 -0.04 4.32 4.34 2ckbD1 THR 39 HG23 0.01 0.00 0.07 -0.04 1.22 1.26 2ckbD1 GLY 40 H -0.01 0.12 0.21 -0.55 8.43 8.20 2ckbD1 GLY 40 HA2 -0.10 0.00 0.40 -0.51 4.01 3.80 2ckbD1 GLY 40 HA3 -0.16 0.14 0.51 -0.51 4.01 3.99 2ckbD1 HIS 41 H 0.10 0.10 -0.52 -0.55 8.41 7.55 2ckbD1 HIS 41 HA 0.01 0.12 0.79 -0.75 4.63 4.79 2ckbD1 HIS 41 HB2 0.02 0.17 -0.11 -0.04 3.26 3.30 2ckbD1 HIS 41 HB3 0.02 -0.05 0.03 -0.04 3.20 3.16 2ckbD1 HIS 41 HD2 0.02 -0.04 -0.02 -0.04 6.97 6.88 2ckbD1 HIS 41 HE1 0.02 -0.04 -0.03 -0.04 7.75 7.65 2ckbD1 GLY 42 H 0.06 -0.18 0.17 -0.55 8.43 7.94 2ckbD1 GLY 42 HA2 0.02 -0.07 0.33 -0.51 4.01 3.78 2ckbD1 GLY 42 HA3 0.01 -0.00 0.41 -0.51 4.01 3.91 2ckbD1 LEU 43 H -0.03 0.01 0.19 -0.55 8.37 8.00 2ckbD1 LEU 43 HA 0.08 0.23 0.40 -0.75 4.35 4.31 2ckbD1 LEU 43 HB2 -0.14 -0.02 0.06 -0.04 1.64 1.50 2ckbD1 LEU 43 HB3 -0.09 -0.03 -0.10 -0.04 1.64 1.38 2ckbD1 LEU 43 HG -0.09 -0.04 -0.08 -0.04 1.64 1.39 2ckbD1 LEU 43 HD13 -0.40 0.00 -0.09 -0.04 0.93 0.40 2ckbD1 LEU 43 HD23 0.24 0.02 -0.34 -0.04 0.89 0.77 2ckbD1 ARG 44 H 0.21 -0.03 0.23 -0.55 8.46 8.32 2ckbD1 ARG 44 HA 0.20 0.11 0.63 -0.75 4.34 4.52 2ckbD1 ARG 44 HB2 0.04 0.12 -0.04 -0.04 1.90 1.97 2ckbD1 ARG 44 HB3 0.02 -0.04 -0.04 -0.04 1.80 1.71 2ckbD1 ARG 44 HG2 0.07 -0.11 0.10 -0.04 1.67 1.68 2ckbD1 ARG 44 HG3 0.09 0.43 0.00 -0.04 1.67 2.15 2ckbD1 ARG 44 HD2 0.04 -0.06 -0.03 -0.04 3.22 3.12 2ckbD1 ARG 44 HD3 0.12 0.04 -0.02 -0.04 3.22 3.32 2ckbD1 LEU 45 H 0.05 0.18 0.13 -0.55 8.37 8.19 2ckbD1 LEU 45 HA -0.51 0.14 0.78 -0.75 4.35 4.01 2ckbD1 LEU 45 HB2 -0.47 0.02 -0.00 -0.04 1.64 1.15 2ckbD1 LEU 45 HB3 -0.12 -0.04 0.11 -0.04 1.64 1.56 2ckbD1 LEU 45 HG -0.03 -0.05 -0.41 -0.04 1.64 1.11 2ckbD1 LEU 45 HD13 -0.31 0.03 -0.16 -0.04 0.93 0.45 2ckbD1 LEU 45 HD23 -0.40 0.01 -0.17 -0.04 0.89 0.30 2ckbD1 ILE 46 H -0.14 1.01 0.59 -0.55 8.25 9.16 2ckbD1 ILE 46 HA -0.18 0.26 0.81 -0.75 4.18 4.31 2ckbD1 ILE 46 HB -0.08 0.12 0.29 -0.04 1.89 2.17 2ckbD1 ILE 46 HG12 -0.47 0.05 -0.04 -0.04 1.49 0.98 2ckbD1 ILE 46 HG13 -0.32 -0.02 -0.13 -0.04 1.21 0.69 2ckbD1 ILE 46 HG23 -0.58 0.01 -0.12 -0.04 0.93 0.20 2ckbD1 ILE 46 HD13 -1.35 -0.01 -0.12 -0.04 0.88 -0.64 2ckbD1 HIS 47 H 0.20 0.21 0.30 -0.55 8.41 8.58 2ckbD1 HIS 47 HA 0.21 0.18 0.80 -0.75 4.63 5.06 2ckbD1 HIS 47 HB2 0.16 -0.07 -0.07 -0.04 3.26 3.25 2ckbD1 HIS 47 HB3 0.26 0.03 -0.06 -0.04 3.20 3.39 2ckbD1 HIS 47 HD2 -0.00 -0.04 -0.59 -0.04 6.97 6.30 2ckbD1 HIS 47 HE1 0.06 -0.01 -0.01 -0.04 7.75 7.75 2ckbD1 TYR 48 H 0.14 0.47 0.15 -0.55 8.29 8.49 2ckbD1 TYR 48 HA -0.05 0.19 0.73 -0.75 4.56 4.68 2ckbD1 TYR 48 HB2 -0.63 0.11 0.02 -0.04 3.06 2.51 2ckbD1 TYR 48 HB3 0.02 -0.03 -0.19 -0.04 2.98 2.74 2ckbD1 TYR 48 HD2 -0.16 -0.05 -0.37 -0.04 7.15 6.53 2ckbD1 TYR 48 HE2 0.08 0.17 -0.15 -0.04 6.85 6.91 2ckbD1 SER 49 H -0.61 0.43 0.24 -0.55 8.46 7.97 2ckbD1 SER 49 HA -0.23 0.18 0.78 -0.75 4.49 4.47 2ckbD1 SER 49 HB2 -0.28 0.46 0.13 -0.04 3.95 4.22 2ckbD1 SER 49 HB3 -0.87 -0.08 -0.09 -0.04 3.93 2.85 2ckbD1 TYR 50 H -0.00 0.22 0.12 -0.55 8.29 8.07 2ckbD1 TYR 50 HA -0.12 0.14 0.69 -0.75 4.56 4.51 2ckbD1 TYR 50 HB2 -0.08 0.00 0.01 -0.04 3.06 2.95 2ckbD1 TYR 50 HB3 -0.05 -0.01 0.09 -0.04 2.98 2.96 2ckbD1 TYR 50 HD2 -0.05 -0.03 -0.11 -0.04 7.15 6.92 2ckbD1 TYR 50 HE2 0.03 -0.00 -0.10 -0.04 6.85 6.73 2ckbD1 GLY 51 H -0.09 0.12 0.05 -0.55 8.43 7.95 2ckbD1 GLY 51 HA2 -0.05 0.06 0.31 -0.51 4.01 3.82 2ckbD1 GLY 51 HA3 -0.01 0.15 0.64 -0.51 4.01 4.28 2ckbD1 ALA 52 H -0.02 0.07 -0.04 -0.55 8.40 7.86 2ckbD1 ALA 52 HA -0.01 0.11 0.19 -0.75 4.34 3.88 2ckbD1 ALA 52 HB3 0.00 -0.01 -0.04 -0.04 1.41 1.32 2ckbD1 GLY 53 H 0.01 0.37 0.24 -0.55 8.43 8.50 2ckbD1 GLY 53 HA2 0.01 -0.05 0.42 -0.51 4.01 3.88 2ckbD1 GLY 53 HA3 -0.00 0.10 0.71 -0.51 4.01 4.31 2ckbD1 SER 54 H -0.01 0.51 -0.32 -0.55 8.46 8.09 2ckbD1 SER 54 HA -0.01 0.00 0.42 -0.75 4.49 4.14 2ckbD1 SER 54 HB2 0.08 0.02 0.05 -0.04 3.95 4.05 2ckbD1 SER 54 HB3 0.02 0.10 0.05 -0.04 3.93 4.06 2ckbD1 THR 55 H -0.04 0.22 0.29 -0.55 8.28 8.20 2ckbD1 THR 55 HA -0.08 0.15 0.70 -0.75 4.39 4.41 2ckbD1 THR 55 HB -0.04 -0.03 0.05 -0.04 4.32 4.26 2ckbD1 THR 55 HG23 0.00 0.01 -0.09 -0.04 1.22 1.10 2ckbD1 GLU 56 H -0.25 0.44 0.28 -0.55 8.60 8.53 2ckbD1 GLU 56 HA -0.19 0.13 0.76 -0.75 4.29 4.23 2ckbD1 GLU 56 HB2 -0.31 -0.05 -0.22 -0.04 2.09 1.47 2ckbD1 GLU 56 HB3 -0.90 0.06 -0.07 -0.04 1.99 1.05 2ckbD1 GLU 56 HG2 -0.13 -0.17 0.22 -0.04 2.34 2.23 2ckbD1 GLU 56 HG3 -0.11 0.00 0.07 -0.04 2.34 2.26 2ckbD1 LYS 57 H -0.12 0.12 0.17 -0.55 8.42 8.04 2ckbD1 LYS 57 HA 0.05 0.11 0.70 -0.75 4.32 4.43 2ckbD1 LYS 57 HB2 0.10 0.14 -0.07 -0.04 1.87 1.99 2ckbD1 LYS 57 HB3 0.06 -0.00 0.06 -0.04 1.79 1.87 2ckbD1 LYS 57 HG2 -0.04 -0.09 0.15 -0.04 1.46 1.44 2ckbD1 LYS 57 HG3 0.02 0.02 0.12 -0.04 1.46 1.58 2ckbD1 LYS 57 HD2 0.01 -0.02 0.03 -0.04 1.69 1.67 2ckbD1 LYS 57 HD3 0.04 0.03 0.01 -0.04 1.68 1.72 2ckbD1 LYS 57 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.95 2ckbD1 LYS 57 HE3 0.05 0.03 -0.01 -0.04 2.99 3.02 2ckbD1 GLY 58 H 0.36 0.41 0.19 -0.55 8.43 8.85 2ckbD1 GLY 58 HA2 0.36 0.05 0.46 -0.51 4.01 4.37 2ckbD1 GLY 58 HA3 0.18 0.06 0.00 -0.51 4.01 3.74 2ckbD1 ASP 59 H 0.03 0.74 0.31 -0.55 8.40 8.93 2ckbD1 ASP 59 HA 0.06 0.19 0.94 -0.75 4.63 5.07 2ckbD1 ASP 59 HB2 0.03 -0.05 0.01 -0.04 2.71 2.66 2ckbD1 ASP 59 HB3 0.02 -0.01 0.07 -0.04 2.70 2.74 2ckbD1 ILE 60 H -0.01 0.49 0.24 -0.55 8.25 8.42 2ckbD1 ILE 60 HA 0.02 0.15 0.83 -0.75 4.18 4.41 2ckbD1 ILE 60 HB -0.14 -0.01 0.02 -0.04 1.89 1.72 2ckbD1 ILE 60 HG12 -0.02 0.06 -0.06 -0.04 1.49 1.43 2ckbD1 ILE 60 HG13 -0.02 -0.10 -0.20 -0.04 1.21 0.85 2ckbD1 ILE 60 HG23 -0.05 0.01 -0.12 -0.04 0.93 0.73 2ckbD1 ILE 60 HD13 -0.07 0.01 -0.09 -0.04 0.88 0.68 2ckbD1 PRO 61 HA 0.07 0.21 0.83 -0.51 4.44 5.05 2ckbD1 PRO 61 HB2 0.13 0.00 -0.07 -0.04 2.28 2.30 2ckbD1 PRO 61 HB3 0.16 0.00 -0.08 -0.04 2.02 2.07 2ckbD1 PRO 61 HG2 0.07 -0.02 0.02 -0.04 2.03 2.06 2ckbD1 PRO 61 HG3 0.08 0.12 -0.15 -0.04 2.03 2.03 2ckbD1 PRO 61 HD2 0.06 -0.06 0.18 -0.04 3.68 3.82 2ckbD1 PRO 61 HD3 0.05 0.53 -0.30 -0.04 3.65 3.89 2ckbD1 ASP 62 H 0.08 0.12 0.07 -0.55 8.40 8.13 2ckbD1 ASP 62 HA 0.05 -0.03 0.37 -0.75 4.63 4.26 2ckbD1 ASP 62 HB2 0.06 0.02 0.10 -0.04 2.71 2.84 2ckbD1 ASP 62 HB3 0.02 0.02 0.00 -0.04 2.70 2.70 2ckbD1 GLY 63 H 0.00 0.08 0.16 -0.55 8.43 8.12 2ckbD1 GLY 63 HA2 -0.09 -0.08 0.39 -0.51 4.01 3.72 2ckbD1 GLY 63 HA3 -0.21 0.09 0.44 -0.51 4.01 3.82 2ckbD1 TYR 65 H 0.11 0.55 -0.45 -0.55 8.29 7.95 2ckbD1 TYR 65 HA -0.09 0.22 0.85 -0.75 4.56 4.79 2ckbD1 TYR 65 HB2 -0.36 0.08 0.01 -0.04 3.06 2.75 2ckbD1 TYR 65 HB3 -0.36 -0.06 -0.02 -0.04 2.98 2.50 2ckbD1 TYR 65 HD2 -0.12 0.04 -0.24 -0.04 7.15 6.78 2ckbD1 TYR 65 HE2 0.11 -0.01 -0.14 -0.04 6.85 6.77 2ckbD1 LYS 66 H 0.05 0.43 0.39 -0.55 8.42 8.73 2ckbD1 LYS 66 HA 0.35 0.13 0.71 -0.75 4.32 4.76 2ckbD1 LYS 66 HB2 0.02 -0.01 0.04 -0.04 1.87 1.89 2ckbD1 LYS 66 HB3 0.05 -0.04 0.11 -0.04 1.79 1.87 2ckbD1 LYS 66 HG2 0.08 0.13 -0.22 -0.04 1.46 1.41 2ckbD1 LYS 66 HG3 0.02 0.07 -0.31 -0.04 1.46 1.21 2ckbD1 LYS 66 HD2 0.02 -0.00 -0.03 -0.04 1.69 1.63 2ckbD1 LYS 66 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 2ckbD1 LYS 66 HE2 -0.01 -0.06 -0.07 -0.04 2.99 2.81 2ckbD1 LYS 66 HE3 -0.01 0.02 -0.10 -0.04 2.99 2.86 2ckbD1 ALA 67 H 0.07 0.25 0.19 -0.55 8.40 8.36 2ckbD1 ALA 67 HA -0.07 0.39 0.89 -0.75 4.34 4.80 2ckbD1 ALA 67 HB3 0.07 -0.01 -0.15 -0.04 1.41 1.27 2ckbD1 SER 68 H 0.01 0.39 0.29 -0.55 8.46 8.61 2ckbD1 SER 68 HA 0.12 0.18 0.97 -0.75 4.49 5.01 2ckbD1 SER 68 HB2 0.05 0.03 -0.07 -0.04 3.95 3.92 2ckbD1 SER 68 HB3 0.05 0.02 0.02 -0.04 3.93 3.99 2ckbD1 ARG 69 H 0.13 0.18 0.02 -0.55 8.46 8.23 2ckbD1 ARG 69 HA 0.22 0.38 0.92 -0.75 4.34 5.10 2ckbD1 ARG 69 HB2 0.07 0.06 -0.18 -0.04 1.90 1.81 2ckbD1 ARG 69 HB3 0.04 -0.14 0.09 -0.04 1.80 1.75 2ckbD1 ARG 69 HG2 -0.08 0.09 -0.52 -0.04 1.67 1.12 2ckbD1 ARG 69 HG3 -0.01 -0.03 -0.26 -0.04 1.67 1.33 2ckbD1 ARG 69 HD2 -0.05 0.20 -0.13 -0.04 3.22 3.20 2ckbD1 ARG 69 HD3 -0.45 -0.03 -0.11 -0.04 3.22 2.59 2ckbD1 PRO 70 HA 0.04 0.11 0.67 -0.51 4.44 4.76 2ckbD1 PRO 70 HB2 0.04 0.01 0.01 -0.04 2.28 2.30 2ckbD1 PRO 70 HB3 0.05 0.02 0.05 -0.04 2.02 2.10 2ckbD1 PRO 70 HG2 0.07 -0.15 0.18 -0.04 2.03 2.09 2ckbD1 PRO 70 HG3 0.07 0.05 0.00 -0.04 2.03 2.11 2ckbD1 PRO 70 HD2 0.15 0.93 0.30 -0.04 3.68 5.01 2ckbD1 PRO 70 HD3 0.13 0.02 -0.28 -0.04 3.65 3.48 2ckbD1 SER 71 H 0.06 0.25 0.17 -0.55 8.46 8.39 2ckbD1 SER 71 HA 0.02 0.28 0.91 -0.75 4.49 4.95 2ckbD1 SER 71 HB2 0.04 -0.31 0.14 -0.04 3.95 3.78 2ckbD1 SER 71 HB3 0.03 0.11 0.15 -0.04 3.93 4.18 2ckbD1 GLN 72 H 0.01 0.21 0.13 -0.55 8.47 8.28 2ckbD1 GLN 72 HA -0.02 0.08 0.41 -0.75 4.36 4.08 2ckbD1 GLN 72 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 2ckbD1 GLN 72 HB3 -0.01 -0.00 0.02 -0.04 2.02 1.98 2ckbD1 GLN 72 HG2 -0.02 -0.02 0.07 -0.04 2.40 2.38 2ckbD1 GLN 72 HG3 -0.01 0.02 0.04 -0.04 2.39 2.40 2ckbD1 GLN 72 HE21 -0.02 -0.01 -1.01 -0.04 6.97 5.88 2ckbD1 GLN 72 HE22 -0.03 -0.03 -0.14 -0.04 7.69 7.45 2ckbD1 GLU 73 H 0.03 -0.32 -1.31 -0.55 8.60 6.45 2ckbD1 GLU 73 HA 0.03 0.21 0.93 -0.75 4.29 4.70 2ckbD1 GLU 73 HB2 0.04 -0.08 0.12 -0.04 2.09 2.13 2ckbD1 GLU 73 HB3 0.04 0.03 0.08 -0.04 1.99 2.09 2ckbD1 GLU 73 HG2 0.01 0.11 -0.43 -0.04 2.34 2.00 2ckbD1 GLU 73 HG3 0.02 -0.17 -0.16 -0.04 2.34 1.99 2ckbD1 ASN 74 H 0.07 -0.08 0.11 -0.55 8.53 8.08 2ckbD1 ASN 74 HA 0.14 0.29 0.62 -0.75 4.76 5.06 2ckbD1 ASN 74 HB2 0.10 -0.13 0.20 -0.04 2.88 3.00 2ckbD1 ASN 74 HB3 0.11 0.10 0.03 -0.04 2.79 2.99 2ckbD1 ASN 74 HD21 0.06 0.00 -0.01 -0.04 7.03 7.04 2ckbD1 ASN 74 HD22 0.08 0.07 -0.03 -0.04 7.74 7.82 2ckbD1 PHE 75 H 0.30 0.45 0.49 -0.55 8.34 9.03 2ckbD1 PHE 75 HA 0.15 0.35 0.97 -0.75 4.62 5.33 2ckbD1 PHE 75 HB2 0.06 0.06 -0.01 -0.04 3.15 3.22 2ckbD1 PHE 75 HB3 0.17 -0.04 0.07 -0.04 3.06 3.22 2ckbD1 PHE 75 HD2 -0.03 0.24 0.03 -0.04 7.28 7.47 2ckbD1 PHE 75 HE2 0.11 0.00 -0.40 -0.04 7.38 7.05 2ckbD1 PHE 75 HZ 0.18 -0.05 -0.44 -0.04 7.32 6.98 2ckbD1 SER 76 H -0.21 0.20 0.19 -0.55 8.46 8.09 2ckbD1 SER 76 HA 0.06 0.13 0.73 -0.75 4.49 4.66 2ckbD1 SER 76 HB2 -0.09 -0.00 -0.12 -0.04 3.95 3.70 2ckbD1 SER 76 HB3 0.06 0.05 0.08 -0.04 3.93 4.08 2ckbD1 LEU 77 H -1.38 0.26 0.19 -0.55 8.37 6.89 2ckbD1 LEU 77 HA -0.60 0.21 0.80 -0.75 4.35 4.00 2ckbD1 LEU 77 HB2 -2.60 -0.05 0.08 -0.04 1.64 -0.98 2ckbD1 LEU 77 HB3 -1.25 -0.02 0.14 -0.04 1.64 0.47 2ckbD1 LEU 77 HG -0.11 0.01 -0.18 -0.04 1.64 1.32 2ckbD1 LEU 77 HD13 -0.29 0.06 0.03 -0.04 0.93 0.70 2ckbD1 LEU 77 HD23 -0.34 -0.01 -0.07 -0.04 0.89 0.43 2ckbD1 ILE 78 H -0.15 0.90 0.39 -0.55 8.25 8.84 2ckbD1 ILE 78 HA -0.14 0.26 1.08 -0.75 4.18 4.62 2ckbD1 ILE 78 HB -0.05 -0.08 -0.06 -0.04 1.89 1.66 2ckbD1 ILE 78 HG12 -0.08 -0.01 -0.27 -0.04 1.49 1.09 2ckbD1 ILE 78 HG13 -0.14 0.09 -0.16 -0.04 1.21 0.97 2ckbD1 ILE 78 HG23 -0.06 -0.01 -0.22 -0.04 0.93 0.60 2ckbD1 ILE 78 HD13 -0.01 -0.08 -0.36 -0.04 0.88 0.38 2ckbD1 LEU 79 H -0.10 0.82 0.29 -0.55 8.37 8.83 2ckbD1 LEU 79 HA -0.16 0.29 0.97 -0.75 4.35 4.70 2ckbD1 LEU 79 HB2 -0.16 -0.05 -0.05 -0.04 1.64 1.33 2ckbD1 LEU 79 HB3 -0.26 0.04 -0.05 -0.04 1.64 1.33 2ckbD1 LEU 79 HG -0.10 0.12 0.29 -0.04 1.64 1.91 2ckbD1 LEU 79 HD13 -0.09 0.00 -0.06 -0.04 0.93 0.74 2ckbD1 LEU 79 HD23 -0.01 -0.02 -0.13 -0.04 0.89 0.69 2ckbD1 GLU 80 H -0.09 0.22 0.10 -0.55 8.60 8.29 2ckbD1 GLU 80 HA -0.05 0.08 0.74 -0.75 4.29 4.30 2ckbD1 GLU 80 HB2 -0.04 -0.06 0.06 -0.04 2.09 2.01 2ckbD1 GLU 80 HB3 -0.03 0.02 -0.06 -0.04 1.99 1.88 2ckbD1 GLU 80 HG2 -0.04 -0.03 -0.21 -0.04 2.34 2.03 2ckbD1 GLU 80 HG3 -0.03 0.07 -0.04 -0.04 2.34 2.30 2ckbD1 LEU 81 H -0.07 0.11 0.04 -0.55 8.37 7.90 2ckbD1 LEU 81 HA -0.04 0.13 0.54 -0.75 4.35 4.23 2ckbD1 LEU 81 HB2 -0.03 0.01 0.07 -0.04 1.64 1.65 2ckbD1 LEU 81 HB3 -0.06 -0.01 0.18 -0.04 1.64 1.71 2ckbD1 LEU 81 HG -0.04 0.01 0.08 -0.04 1.64 1.65 2ckbD1 LEU 81 HD13 -0.02 0.01 0.01 -0.04 0.93 0.88 2ckbD1 LEU 81 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.85 2ckbD1 ALA 82 H -0.06 0.54 -0.52 -0.55 8.40 7.81 2ckbD1 ALA 82 HA -0.10 0.02 0.30 -0.75 4.34 3.81 2ckbD1 ALA 82 HB3 -0.05 -0.04 0.00 -0.04 1.41 1.28 2ckbD1 THR 83 H -0.06 0.27 0.19 -0.55 8.28 8.13 2ckbD1 THR 83 HA -0.01 0.17 0.73 -0.75 4.39 4.53 2ckbD1 THR 83 HB -0.01 0.04 0.09 -0.04 4.32 4.40 2ckbD1 THR 83 HG23 -0.04 0.05 -0.16 -0.04 1.22 1.03 2ckbD1 PRO 84 HA 0.04 0.11 0.24 -0.51 4.44 4.31 2ckbD1 PRO 84 HB2 0.05 0.04 -0.01 -0.04 2.28 2.31 2ckbD1 PRO 84 HB3 0.05 0.27 0.10 -0.04 2.02 2.39 2ckbD1 PRO 84 HG2 0.03 0.02 0.01 -0.04 2.03 2.05 2ckbD1 PRO 84 HG3 0.03 0.01 -0.02 -0.04 2.03 2.01 2ckbD1 PRO 84 HD2 0.01 0.08 0.16 -0.04 3.68 3.89 2ckbD1 PRO 84 HD3 0.02 0.16 -0.05 -0.04 3.65 3.74 2ckbD1 SER 85 H 0.02 0.02 -0.61 -0.55 8.46 7.34 2ckbD1 SER 85 HA 0.04 0.07 0.39 -0.75 4.49 4.24 2ckbD1 SER 85 HB2 0.02 -0.07 0.03 -0.04 3.95 3.88 2ckbD1 SER 85 HB3 0.03 0.06 -0.08 -0.04 3.93 3.90 2ckbD1 GLN 86 H 0.04 0.55 -0.23 -0.55 8.47 8.28 2ckbD1 GLN 86 HA 0.25 0.09 0.35 -0.75 4.36 4.30 2ckbD1 GLN 86 HB2 0.02 0.03 0.06 -0.04 2.15 2.21 2ckbD1 GLN 86 HB3 0.18 -0.03 0.09 -0.04 2.02 2.23 2ckbD1 GLN 86 HG2 -0.12 0.06 -0.07 -0.04 2.40 2.22 2ckbD1 GLN 86 HG3 -0.08 -0.06 0.05 -0.04 2.39 2.26 2ckbD1 GLN 86 HE21 -0.31 -0.02 -0.14 -0.04 6.97 6.47 2ckbD1 GLN 86 HE22 -0.22 0.01 -0.02 -0.04 7.69 7.42 2ckbD1 THR 87 H 0.11 0.39 -0.93 -0.55 8.28 7.31 2ckbD1 THR 87 HA 0.08 0.17 0.83 -0.75 4.39 4.72 2ckbD1 THR 87 HB 0.07 0.05 0.20 -0.04 4.32 4.61 2ckbD1 THR 87 HG23 0.08 -0.04 0.10 -0.04 1.22 1.32 2ckbD1 SER 88 H 0.11 0.43 0.37 -0.55 8.46 8.82 2ckbD1 SER 88 HA 0.12 0.01 0.38 -0.75 4.49 4.25 2ckbD1 SER 88 HB2 0.14 0.25 0.17 -0.04 3.95 4.47 2ckbD1 SER 88 HB3 0.44 -0.08 -0.46 -0.04 3.93 3.78 2ckbD1 VAL 89 H 0.11 0.44 0.27 -0.55 8.24 8.51 2ckbD1 VAL 89 HA -0.06 0.42 1.04 -0.75 4.13 4.77 2ckbD1 VAL 89 HB -0.04 -0.11 0.21 -0.04 2.12 2.14 2ckbD1 VAL 89 HG13 -0.40 -0.00 0.01 -0.04 0.97 0.54 2ckbD1 VAL 89 HG23 0.02 0.03 0.09 -0.04 0.95 1.05 2ckbD1 TYR 90 H 0.06 0.51 0.34 -0.55 8.29 8.65 2ckbD1 TYR 90 HA 0.05 0.20 0.98 -0.75 4.56 5.03 2ckbD1 TYR 90 HB2 0.03 -0.01 0.04 -0.04 3.06 3.08 2ckbD1 TYR 90 HB3 0.24 -0.01 -0.03 -0.04 2.98 3.14 2ckbD1 TYR 90 HD2 -0.06 -0.17 -0.63 -0.04 7.15 6.25 2ckbD1 TYR 90 HE2 0.17 -0.04 -0.27 -0.04 6.85 6.67 2ckbD1 PHE 91 H 0.35 0.75 0.40 -0.55 8.34 9.28 2ckbD1 PHE 91 HA 0.17 0.08 0.79 -0.75 4.62 4.90 2ckbD1 PHE 91 HB2 0.21 -0.04 0.01 -0.04 3.15 3.30 2ckbD1 PHE 91 HB3 0.30 0.04 0.02 -0.04 3.06 3.38 2ckbD1 PHE 91 HD2 0.09 -0.08 -0.07 -0.04 7.28 7.19 2ckbD1 PHE 91 HE2 0.02 0.11 -0.22 -0.04 7.38 7.24 2ckbD1 PHE 91 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2ckbD1 CYS 92 H 0.01 0.12 0.16 -0.55 8.50 8.24 2ckbD1 CYS 92 HA -0.56 0.25 0.77 -0.75 4.58 4.28 2ckbD1 CYS 92 HB2 -1.43 0.14 0.24 -0.04 2.97 1.88 2ckbD1 CYS 92 HB3 -2.62 -0.04 -0.02 -0.04 2.97 0.24 2ckbD1 ALA 93 H -0.25 0.22 0.26 -0.55 8.40 8.08 2ckbD1 ALA 93 HA -0.18 0.21 0.45 -0.75 4.34 4.06 2ckbD1 ALA 93 HB3 -0.67 0.02 -0.24 -0.04 1.41 0.48 2ckbD1 SER 94 H -0.08 0.46 0.32 -0.55 8.46 8.61 2ckbD1 SER 94 HA -0.03 0.39 0.91 -0.75 4.49 5.01 2ckbD1 SER 94 HB2 0.08 0.05 0.04 -0.04 3.95 4.07 2ckbD1 SER 94 HB3 0.04 -0.03 0.03 -0.04 3.93 3.93 2ckbD1 GLY 95 H -0.10 0.37 0.12 -0.55 8.43 8.28 2ckbD1 GLY 95 HA2 -0.73 0.19 0.38 -0.51 4.01 3.33 2ckbD1 GLY 95 HA3 -0.23 0.00 0.06 -0.51 4.01 3.34 2ckbD1 GLY 96 H -0.57 0.29 0.05 -0.55 8.43 7.65 2ckbD1 GLY 96 HA2 -0.04 0.17 0.91 -0.51 4.01 4.54 2ckbD1 GLY 96 HA3 -0.05 0.11 0.37 -0.51 4.01 3.93 2ckbD1 GLY 97 H -0.02 0.27 0.03 -0.55 8.43 8.17 2ckbD1 GLY 97 HA2 0.01 0.06 0.35 -0.51 4.01 3.91 2ckbD1 GLY 97 HA3 -0.01 0.12 0.32 -0.51 4.01 3.92 2ckbD1 GLY 98 H -0.10 0.04 -0.79 -0.55 8.43 7.03 2ckbD1 GLY 98 HA2 -0.10 0.02 0.14 -0.51 4.01 3.56 2ckbD1 GLY 98 HA3 -0.06 0.15 0.49 -0.51 4.01 4.09 2ckbD1 THR 105 H -0.20 -0.09 -0.17 -0.55 8.28 7.28 2ckbD1 THR 105 HA -0.02 0.27 0.88 -0.75 4.39 4.77 2ckbD1 THR 105 HB -0.05 0.06 0.04 -0.04 4.32 4.32 2ckbD1 THR 105 HG23 -0.38 0.05 0.20 -0.04 1.22 1.04 2ckbD1 LEU 106 H -0.10 0.15 -0.38 -0.55 8.37 7.50 2ckbD1 LEU 106 HA -0.31 0.28 0.47 -0.75 4.35 4.03 2ckbD1 LEU 106 HB2 -0.02 -0.00 -0.02 -0.04 1.64 1.55 2ckbD1 LEU 106 HB3 -0.49 0.01 -0.22 -0.04 1.64 0.90 2ckbD1 LEU 106 HG -0.33 -0.07 -0.20 -0.04 1.64 1.00 2ckbD1 LEU 106 HD13 -0.49 0.00 -0.23 -0.04 0.93 0.17 2ckbD1 LEU 106 HD23 -0.53 -0.01 -0.42 -0.04 0.89 -0.12 2ckbD1 TYR 107 H -0.15 0.69 0.35 -0.55 8.29 8.62 2ckbD1 TYR 107 HA 0.01 0.13 0.92 -0.75 4.56 4.87 2ckbD1 TYR 107 HB2 -0.02 -0.15 0.25 -0.04 3.06 3.09 2ckbD1 TYR 107 HB3 0.01 0.08 0.11 -0.04 2.98 3.14 2ckbD1 TYR 107 HD2 0.05 0.09 -0.46 -0.04 7.15 6.78 2ckbD1 TYR 107 HE2 0.08 -0.05 -0.04 -0.04 6.85 6.79 2ckbD1 PHE 108 H 0.34 0.16 0.06 -0.55 8.34 8.35 2ckbD1 PHE 108 HA -0.02 0.22 0.72 -0.75 4.62 4.78 2ckbD1 PHE 108 HB2 -0.15 -0.00 0.07 -0.04 3.15 3.02 2ckbD1 PHE 108 HB3 -0.21 0.06 0.12 -0.04 3.06 2.99 2ckbD1 PHE 108 HD2 -0.16 0.05 -0.09 -0.04 7.28 7.03 2ckbD1 PHE 108 HE2 -0.31 -0.02 -0.16 -0.04 7.38 6.84 2ckbD1 PHE 108 HZ -0.57 -0.02 -0.16 -0.04 7.32 6.53 2ckbD1 GLY 109 H 0.24 0.16 0.23 -0.55 8.43 8.51 2ckbD1 GLY 109 HA2 0.10 0.24 0.98 -0.51 4.01 4.82 2ckbD1 GLY 109 HA3 0.13 -0.00 0.36 -0.51 4.01 3.98 2ckbD1 ALA 110 H 0.11 0.18 0.26 -0.55 8.40 8.40 2ckbD1 ALA 110 HA 0.15 0.04 0.42 -0.75 4.34 4.19 2ckbD1 ALA 110 HB3 0.06 0.01 0.18 -0.04 1.41 1.63 2ckbD1 GLY 111 H 0.15 -0.03 -0.06 -0.55 8.43 7.95 2ckbD1 GLY 111 HA2 -0.45 0.20 0.43 -0.51 4.01 3.67 2ckbD1 GLY 111 HA3 -0.30 0.16 0.95 -0.51 4.01 4.31 2ckbD1 THR 112 H -0.35 0.16 0.25 -0.55 8.28 7.78 2ckbD1 THR 112 HA -0.16 0.31 0.63 -0.75 4.39 4.42 2ckbD1 THR 112 HB -0.06 -0.18 0.03 -0.04 4.32 4.07 2ckbD1 THR 112 HG23 -0.18 -0.05 -0.51 -0.04 1.22 0.45 2ckbD1 ARG 113 H -0.31 0.56 0.25 -0.55 8.46 8.41 2ckbD1 ARG 113 HA -0.22 0.11 0.73 -0.75 4.34 4.21 2ckbD1 ARG 113 HB2 -0.73 -0.02 0.31 -0.04 1.90 1.42 2ckbD1 ARG 113 HB3 -0.92 -0.01 0.03 -0.04 1.80 0.86 2ckbD1 ARG 113 HG2 -0.19 0.00 0.00 -0.04 1.67 1.45 2ckbD1 ARG 113 HG3 -0.25 0.03 0.03 -0.04 1.67 1.45 2ckbD1 ARG 113 HD2 -0.30 -0.08 0.02 -0.04 3.22 2.82 2ckbD1 ARG 113 HD3 -0.08 -0.01 -0.11 -0.04 3.22 2.98 2ckbD1 LEU 114 H -0.17 0.91 0.39 -0.55 8.37 8.96 2ckbD1 LEU 114 HA -0.18 0.12 0.91 -0.75 4.35 4.45 2ckbD1 LEU 114 HB2 -0.77 -0.06 -0.04 -0.04 1.64 0.73 2ckbD1 LEU 114 HB3 -0.52 0.00 0.28 -0.04 1.64 1.36 2ckbD1 LEU 114 HG -0.14 -0.01 -0.17 -0.04 1.64 1.28 2ckbD1 LEU 114 HD13 -0.15 -0.03 -0.15 -0.04 0.93 0.57 2ckbD1 LEU 114 HD23 -0.44 -0.01 -0.06 -0.04 0.89 0.33 2ckbD1 SER 115 H 0.09 0.64 0.26 -0.55 8.46 8.90 2ckbD1 SER 115 HA 0.07 0.15 0.94 -0.75 4.49 4.89 2ckbD1 SER 115 HB2 0.00 0.06 0.22 -0.04 3.95 4.19 2ckbD1 SER 115 HB3 0.01 0.00 0.06 -0.04 3.93 3.97 2ckbD1 VAL 116 H 0.03 0.21 -0.02 -0.55 8.24 7.91 2ckbD1 VAL 116 HA 0.02 0.25 0.72 -0.75 4.13 4.36 2ckbD1 VAL 116 HB 0.01 -0.07 -0.30 -0.04 2.12 1.72 2ckbD1 VAL 116 HG13 0.00 -0.01 -0.74 -0.04 0.97 0.18 2ckbD1 VAL 116 HG23 -0.03 -0.02 -0.27 -0.04 0.95 0.59 2ckbD1 LEU 116 H 0.04 0.53 0.27 -0.55 8.37 8.66 2ckbD1 LEU 116 HA 0.06 0.29 1.16 -0.75 4.35 5.11 2ckbD1 LEU 116 HB2 0.07 0.07 -0.14 -0.04 1.64 1.61 2ckbD1 LEU 116 HB3 0.06 -0.29 0.08 -0.04 1.64 1.45 2ckbD1 LEU 116 HG 0.10 0.04 -0.59 -0.04 1.64 1.15 2ckbD1 LEU 116 HD13 0.19 0.04 -0.08 -0.04 0.93 1.04 2ckbD1 LEU 116 HD23 0.15 -0.00 0.04 -0.04 0.89 1.04 2ckbD1 GLU 117 H 0.04 0.17 0.18 -0.55 8.60 8.44 2ckbD1 GLU 117 HA 0.02 0.12 0.70 -0.75 4.29 4.37 2ckbD1 GLU 117 HB2 0.01 0.01 0.15 -0.04 2.09 2.22 2ckbD1 GLU 117 HB3 0.01 0.02 0.08 -0.04 1.99 2.06 2ckbD1 GLU 117 HG2 0.02 0.00 -0.02 -0.04 2.34 2.30 2ckbD1 GLU 117 HG3 0.03 0.04 0.06 -0.04 2.34 2.43 2ckbD1 ASP 118 H 0.01 0.18 0.07 -0.55 8.40 8.10 2ckbD1 ASP 118 HA 0.01 0.21 0.87 -0.75 4.63 4.96 2ckbD1 ASP 118 HB2 -0.02 0.05 -0.10 -0.04 2.71 2.59 2ckbD1 ASP 118 HB3 -0.05 -0.05 0.11 -0.04 2.70 2.67 2ckbD1 LEU 119 H 0.05 0.22 0.07 -0.55 8.37 8.16 2ckbD1 LEU 119 HA 0.05 0.18 0.43 -0.75 4.35 4.26 2ckbD1 LEU 119 HB2 0.07 -0.05 0.07 -0.04 1.64 1.69 2ckbD1 LEU 119 HB3 0.14 0.12 0.01 -0.04 1.64 1.87 2ckbD1 LEU 119 HG 0.05 0.03 0.03 -0.04 1.64 1.72 2ckbD1 LEU 119 HD13 0.07 0.02 -0.25 -0.04 0.93 0.73 2ckbD1 LEU 119 HD23 0.08 0.04 0.01 -0.04 0.89 0.98 2ckbD1 ARG 120 H 0.06 -0.07 -0.37 -0.55 8.46 7.52 2ckbD1 ARG 120 HA 0.43 0.21 0.56 -0.75 4.34 4.78 2ckbD1 ARG 120 HB2 0.04 -0.05 -0.03 -0.04 1.90 1.82 2ckbD1 ARG 120 HB3 0.13 0.03 -0.01 -0.04 1.80 1.90 2ckbD1 ARG 120 HG2 0.28 0.06 -0.12 -0.04 1.67 1.85 2ckbD1 ARG 120 HG3 0.14 -0.10 -0.06 -0.04 1.67 1.61 2ckbD1 ARG 120 HD2 -0.12 0.01 -0.07 -0.04 3.22 3.00 2ckbD1 ARG 120 HD3 -0.07 0.05 -0.07 -0.04 3.22 3.10 2ckbD1 ASN 121 H -0.10 0.08 -0.26 -0.55 8.53 7.70 2ckbD1 ASN 121 HA -0.24 0.03 0.41 -0.75 4.76 4.21 2ckbD1 ASN 121 HB2 -0.24 -0.10 0.11 -0.04 2.88 2.61 2ckbD1 ASN 121 HB3 -0.39 0.06 0.18 -0.04 2.79 2.60 2ckbD1 ASN 121 HD21 -0.49 -0.01 -0.04 -0.04 7.03 6.45 2ckbD1 ASN 121 HD22 -0.37 -0.05 0.02 -0.04 7.74 7.30 2ckbD1 VAL 122 H -0.31 0.34 0.34 -0.55 8.24 8.06 2ckbD1 VAL 122 HA -1.03 0.07 0.63 -0.75 4.13 3.03 2ckbD1 VAL 122 HB -4.79 -0.12 0.09 -0.04 2.12 -2.74 2ckbD1 VAL 122 HG13 -0.74 -0.01 -0.72 -0.04 0.97 -0.53 2ckbD1 VAL 122 HG23 -0.59 0.04 -0.12 -0.04 0.95 0.25 2ckbD1 THR 123 H 0.07 0.08 0.01 -0.55 8.28 7.89 2ckbD1 THR 123 HA 0.01 0.07 0.38 -0.75 4.39 4.09 2ckbD1 THR 123 HB 0.20 0.88 0.15 -0.04 4.32 5.51 2ckbD1 THR 123 HG23 0.05 0.01 0.16 -0.04 1.22 1.39 2ckbD1 PRO 124 HA -1.41 0.04 0.54 -0.51 4.44 3.10 2ckbD1 PRO 124 HB2 -0.24 0.04 0.01 -0.04 2.28 2.04 2ckbD1 PRO 124 HB3 -0.60 0.00 0.12 -0.04 2.02 1.50 2ckbD1 PRO 124 HG2 -0.18 0.07 0.06 -0.04 2.03 1.95 2ckbD1 PRO 124 HG3 -0.35 -0.01 0.08 -0.04 2.03 1.72 2ckbD1 PRO 124 HD2 -0.08 0.13 0.16 -0.04 3.68 3.85 2ckbD1 PRO 124 HD3 -0.06 0.05 0.13 -0.04 3.65 3.72 2ckbD1 PRO 125 HA 0.09 0.32 0.31 -0.51 4.44 4.66 2ckbD1 PRO 125 HB2 -0.25 -0.04 -0.07 -0.04 2.28 1.88 2ckbD1 PRO 125 HB3 -0.78 -0.02 -0.11 -0.04 2.02 1.07 2ckbD1 PRO 125 HG2 -0.15 0.07 -0.04 -0.04 2.03 1.88 2ckbD1 PRO 125 HG3 -0.36 0.04 -0.05 -0.04 2.03 1.62 2ckbD1 PRO 125 HD2 -0.31 0.03 0.18 -0.04 3.68 3.53 2ckbD1 PRO 125 HD3 -0.73 0.07 0.24 -0.04 3.65 3.19 2ckbD1 LYS 126 H 0.14 0.68 0.19 -0.55 8.42 8.88 2ckbD1 LYS 126 HA 0.02 0.12 0.75 -0.75 4.32 4.45 2ckbD1 LYS 126 HB2 0.08 0.14 0.04 -0.04 1.87 2.08 2ckbD1 LYS 126 HB3 0.10 -0.14 0.13 -0.04 1.79 1.84 2ckbD1 LYS 126 HG2 0.06 -0.01 -0.11 -0.04 1.46 1.36 2ckbD1 LYS 126 HG3 0.04 0.03 0.02 -0.04 1.46 1.51 2ckbD1 LYS 126 HD2 0.05 0.04 -0.02 -0.04 1.69 1.71 2ckbD1 LYS 126 HD3 0.07 -0.06 -0.04 -0.04 1.68 1.60 2ckbD1 LYS 126 HE2 0.04 -0.04 -0.03 -0.04 2.99 2.92 2ckbD1 LYS 126 HE3 0.04 0.01 -0.05 -0.04 2.99 2.95 2ckbD1 VAL 127 H -0.00 0.25 0.02 -0.55 8.24 7.96 2ckbD1 VAL 127 HA 0.06 0.16 0.97 -0.75 4.13 4.57 2ckbD1 VAL 127 HB -0.03 0.40 0.13 -0.04 2.12 2.58 2ckbD1 VAL 127 HG13 -0.10 -0.02 -0.25 -0.04 0.97 0.56 2ckbD1 VAL 127 HG23 -0.03 -0.03 -0.32 -0.04 0.95 0.52 2ckbD1 SER 128 H 0.12 0.43 0.15 -0.55 8.46 8.62 2ckbD1 SER 128 HA 0.09 0.10 0.66 -0.75 4.49 4.58 2ckbD1 SER 128 HB2 0.10 0.06 -0.11 -0.04 3.95 3.96 2ckbD1 SER 128 HB3 0.08 0.06 -0.03 -0.04 3.93 4.00 2ckbD1 LEU 129 H 0.10 0.15 0.15 -0.55 8.37 8.22 2ckbD1 LEU 129 HA 0.25 0.12 0.78 -0.75 4.35 4.75 2ckbD1 LEU 129 HB2 0.14 -0.14 -0.03 -0.04 1.64 1.56 2ckbD1 LEU 129 HB3 0.13 0.04 0.04 -0.04 1.64 1.81 2ckbD1 LEU 129 HG 0.18 0.10 -0.22 -0.04 1.64 1.66 2ckbD1 LEU 129 HD13 0.32 -0.04 -0.02 -0.04 0.93 1.15 2ckbD1 LEU 129 HD23 0.23 -0.03 -0.50 -0.04 0.89 0.55 2ckbD1 PHE 130 H 0.41 0.38 0.25 -0.55 8.34 8.84 2ckbD1 PHE 130 HA 0.04 0.12 0.80 -0.75 4.62 4.83 2ckbD1 PHE 130 HB2 0.03 0.15 0.07 -0.04 3.15 3.36 2ckbD1 PHE 130 HB3 0.01 -0.02 0.08 -0.04 3.06 3.09 2ckbD1 PHE 130 HD2 0.03 0.00 -0.17 -0.04 7.28 7.10 2ckbD1 PHE 130 HE2 0.03 -0.01 -0.09 -0.04 7.38 7.27 2ckbD1 PHE 130 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.23 2ckbD1 GLU 131 H 0.08 0.11 0.14 -0.55 8.60 8.38 2ckbD1 GLU 131 HA -0.11 0.28 0.99 -0.75 4.29 4.70 2ckbD1 GLU 131 HB2 0.05 -0.07 0.03 -0.04 2.09 2.06 2ckbD1 GLU 131 HB3 0.04 0.08 0.08 -0.04 1.99 2.15 2ckbD1 GLU 131 HG2 0.12 0.11 -0.14 -0.04 2.34 2.39 2ckbD1 GLU 131 HG3 0.09 -0.03 -0.31 -0.04 2.34 2.05 2ckbD1 PRO 132 HA -0.20 0.02 0.59 -0.51 4.44 4.33 2ckbD1 PRO 132 HB2 -0.45 -0.03 -0.08 -0.04 2.28 1.68 2ckbD1 PRO 132 HB3 -0.59 0.22 0.07 -0.04 2.02 1.67 2ckbD1 PRO 132 HG2 -0.62 -0.03 0.07 -0.04 2.03 1.40 2ckbD1 PRO 132 HG3 -2.25 0.08 0.02 -0.04 2.03 -0.17 2ckbD1 PRO 132 HD2 -0.43 0.06 0.21 -0.04 3.68 3.48 2ckbD1 PRO 132 HD3 -0.83 0.21 0.16 -0.04 3.65 3.14 2ckbD1 SER 133 H -0.09 0.14 0.20 -0.55 8.46 8.17 2ckbD1 SER 133 HA -0.01 0.11 0.53 -0.75 4.49 4.36 2ckbD1 SER 133 HB2 -0.01 0.13 0.15 -0.04 3.95 4.18 2ckbD1 SER 133 HB3 -0.04 0.03 0.23 -0.04 3.93 4.10 2ckbD1 LYS 134 H 0.03 0.24 0.23 -0.55 8.42 8.35 2ckbD1 LYS 134 HA 0.06 0.13 0.34 -0.75 4.32 4.10 2ckbD1 LYS 134 HB2 0.05 -0.03 0.10 -0.04 1.87 1.94 2ckbD1 LYS 134 HB3 0.08 0.02 0.05 -0.04 1.79 1.89 2ckbD1 LYS 134 HG2 0.07 0.02 0.15 -0.04 1.46 1.66 2ckbD1 LYS 134 HG3 0.08 0.01 0.06 -0.04 1.46 1.57 2ckbD1 LYS 134 HD2 0.17 -0.05 0.05 -0.04 1.69 1.82 2ckbD1 LYS 134 HD3 0.17 0.14 0.03 -0.04 1.68 1.98 2ckbD1 LYS 134 HE2 0.14 -0.07 0.01 -0.04 2.99 3.04 2ckbD1 LYS 134 HE3 0.25 0.11 -0.00 -0.04 2.99 3.31 2ckbD1 ALA 135 H 0.01 0.06 -0.29 -0.55 8.40 7.64 2ckbD1 ALA 135 HA 0.02 0.04 0.37 -0.75 4.34 4.01 2ckbD1 ALA 135 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 2ckbD1 GLU 136 H -0.02 0.01 -0.21 -0.55 8.60 7.83 2ckbD1 GLU 136 HA -0.03 0.01 0.21 -0.75 4.29 3.73 2ckbD1 GLU 136 HB2 -0.06 -0.11 0.12 -0.04 2.09 2.00 2ckbD1 GLU 136 HB3 -0.09 0.13 0.15 -0.04 1.99 2.14 2ckbD1 GLU 136 HG2 -0.07 0.06 -0.20 -0.04 2.34 2.08 2ckbD1 GLU 136 HG3 -0.07 -0.03 -0.04 -0.04 2.34 2.16 2ckbD1 ILE 137 H -0.05 0.54 -0.14 -0.55 8.25 8.05 2ckbD1 ILE 137 HA -0.05 0.23 0.33 -0.75 4.18 3.94 2ckbD1 ILE 137 HB 0.07 -0.07 0.20 -0.04 1.89 2.04 2ckbD1 ILE 137 HG12 -0.26 0.03 -0.08 -0.04 1.49 1.15 2ckbD1 ILE 137 HG13 -0.17 -0.01 -0.17 -0.04 1.21 0.81 2ckbD1 ILE 137 HG23 0.22 -0.01 -0.15 -0.04 0.93 0.94 2ckbD1 ILE 137 HD13 0.05 -0.03 -0.25 -0.04 0.88 0.61 2ckbD1 ALA 138 H 0.06 1.02 0.09 -0.55 8.40 9.02 2ckbD1 ALA 138 HA 0.09 0.01 0.52 -0.75 4.34 4.21 2ckbD1 ALA 138 HB3 0.06 -0.06 0.12 -0.04 1.41 1.49 2ckbD1 ASN 139 H 0.02 0.16 0.20 -0.55 8.53 8.37 2ckbD1 ASN 139 HA 0.02 -0.07 0.35 -0.75 4.76 4.31 2ckbD1 ASN 139 HB2 0.01 -0.18 0.19 -0.04 2.88 2.85 2ckbD1 ASN 139 HB3 0.00 0.13 -0.11 -0.04 2.79 2.77 2ckbD1 ASN 139 HD21 0.00 -0.05 0.06 -0.04 7.03 7.00 2ckbD1 ASN 139 HD22 0.01 0.08 0.36 -0.04 7.74 8.15 2ckbD1 LYS 140 H 0.01 0.27 -0.90 -0.55 8.42 7.25 2ckbD1 LYS 140 HA 0.01 0.09 0.70 -0.75 4.32 4.36 2ckbD1 LYS 140 HB2 -0.02 0.05 -0.05 -0.04 1.87 1.81 2ckbD1 LYS 140 HB3 -0.02 -0.10 0.13 -0.04 1.79 1.76 2ckbD1 LYS 140 HG2 -0.01 -0.03 0.09 -0.04 1.46 1.47 2ckbD1 LYS 140 HG3 -0.01 0.13 -0.52 -0.04 1.46 1.02 2ckbD1 LYS 140 HD2 -0.02 -0.04 -0.08 -0.04 1.69 1.50 2ckbD1 LYS 140 HD3 -0.02 -0.04 -0.03 -0.04 1.68 1.56 2ckbD1 LYS 140 HE2 -0.01 0.01 -0.05 -0.04 2.99 2.90 2ckbD1 LYS 140 HE3 -0.01 -0.03 -0.13 -0.04 2.99 2.78 2ckbD1 GLN 141 H 0.03 0.50 0.21 -0.55 8.47 8.66 2ckbD1 GLN 141 HA 0.06 0.16 0.53 -0.75 4.36 4.36 2ckbD1 GLN 141 HB2 0.03 0.10 -0.00 -0.04 2.15 2.23 2ckbD1 GLN 141 HB3 0.06 -0.21 0.27 -0.04 2.02 2.10 2ckbD1 GLN 141 HG2 0.05 -0.09 0.04 -0.04 2.40 2.35 2ckbD1 GLN 141 HG3 0.05 0.18 0.13 -0.04 2.39 2.71 2ckbD1 GLN 141 HE21 0.01 -0.00 -0.07 -0.04 6.97 6.88 2ckbD1 GLN 141 HE22 0.02 -0.07 -0.04 -0.04 7.69 7.56 2ckbD1 LYS 142 H -0.03 0.29 -0.34 -0.55 8.42 7.79 2ckbD1 LYS 142 HA -0.02 -0.04 0.68 -0.75 4.32 4.18 2ckbD1 LYS 142 HB2 -0.07 -0.05 -0.20 -0.04 1.87 1.51 2ckbD1 LYS 142 HB3 -0.07 -0.03 -0.13 -0.04 1.79 1.53 2ckbD1 LYS 142 HG2 -0.02 0.17 -0.44 -0.04 1.46 1.13 2ckbD1 LYS 142 HG3 -0.04 -0.02 -0.10 -0.04 1.46 1.26 2ckbD1 LYS 142 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.52 2ckbD1 LYS 142 HD3 -0.02 -0.05 -0.01 -0.04 1.68 1.56 2ckbD1 LYS 142 HE2 -0.01 0.09 -0.03 -0.04 2.99 3.00 2ckbD1 LYS 142 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2ckbD1 ALA 143 H -0.13 0.50 -0.04 -0.55 8.40 8.18 2ckbD1 ALA 143 HA -0.29 0.01 0.80 -0.75 4.34 4.11 2ckbD1 ALA 143 HB3 -0.57 0.01 -0.08 -0.04 1.41 0.73 2ckbD1 THR 144 H -0.22 0.06 0.04 -0.55 8.28 7.61 2ckbD1 THR 144 HA -0.23 0.24 0.60 -0.75 4.39 4.25 2ckbD1 THR 144 HB -0.13 -0.01 -0.05 -0.04 4.32 4.08 2ckbD1 THR 144 HG23 -0.11 0.01 -0.05 -0.04 1.22 1.03 2ckbD1 LEU 145 H -0.27 0.65 -0.02 -0.55 8.37 8.19 2ckbD1 LEU 145 HA -0.17 0.08 0.52 -0.75 4.35 4.03 2ckbD1 LEU 145 HB2 -0.19 -0.09 0.16 -0.04 1.64 1.48 2ckbD1 LEU 145 HB3 -0.26 0.09 0.06 -0.04 1.64 1.48 2ckbD1 LEU 145 HG -0.47 0.09 -0.19 -0.04 1.64 1.03 2ckbD1 LEU 145 HD13 -0.52 -0.03 -0.11 -0.04 0.93 0.23 2ckbD1 LEU 145 HD23 -0.80 -0.01 -0.51 -0.04 0.89 -0.47 2ckbD1 VAL 146 H -0.02 0.06 -0.08 -0.55 8.24 7.65 2ckbD1 VAL 146 HA 0.18 0.25 0.82 -0.75 4.13 4.62 2ckbD1 VAL 146 HB 0.01 0.03 0.01 -0.04 2.12 2.13 2ckbD1 VAL 146 HG13 -0.04 -0.02 -0.01 -0.04 0.97 0.86 2ckbD1 VAL 146 HG23 -0.14 -0.03 -0.21 -0.04 0.95 0.53 2ckbD1 CYS 147 H 0.25 0.45 0.39 -0.55 8.50 9.05 2ckbD1 CYS 147 HA 0.16 0.17 1.03 -0.75 4.58 5.18 2ckbD1 CYS 147 HB2 -0.08 0.04 -0.05 -0.04 2.97 2.85 2ckbD1 CYS 147 HB3 -0.25 -0.09 0.09 -0.04 2.97 2.68 2ckbD1 LEU 148 H 0.05 0.32 0.21 -0.55 8.37 8.40 2ckbD1 LEU 148 HA -0.00 0.25 0.91 -0.75 4.35 4.75 2ckbD1 LEU 148 HB2 -0.26 -0.05 0.06 -0.04 1.64 1.35 2ckbD1 LEU 148 HB3 0.05 -0.02 0.03 -0.04 1.64 1.66 2ckbD1 LEU 148 HG 0.04 0.03 -0.06 -0.04 1.64 1.61 2ckbD1 LEU 148 HD13 -0.01 0.04 -0.02 -0.04 0.93 0.89 2ckbD1 LEU 148 HD23 -0.18 -0.01 -0.05 -0.04 0.89 0.61 2ckbD1 ALA 149 H 0.10 0.34 0.35 -0.55 8.40 8.64 2ckbD1 ALA 149 HA 0.05 0.12 0.71 -0.75 4.34 4.46 2ckbD1 ALA 149 HB3 -0.08 -0.05 -0.08 -0.04 1.41 1.17 2ckbD1 ARG 150 H 0.20 0.62 0.18 -0.55 8.46 8.91 2ckbD1 ARG 150 HA 0.37 0.24 1.03 -0.75 4.34 5.23 2ckbD1 ARG 150 HB2 0.15 0.09 0.07 -0.04 1.90 2.17 2ckbD1 ARG 150 HB3 0.13 -0.10 0.15 -0.04 1.80 1.93 2ckbD1 ARG 150 HG2 0.12 0.05 -0.05 -0.04 1.67 1.74 2ckbD1 ARG 150 HG3 0.14 -0.12 -0.55 -0.04 1.67 1.11 2ckbD1 ARG 150 HD2 0.10 -0.03 -0.10 -0.04 3.22 3.15 2ckbD1 ARG 150 HD3 0.10 0.02 -0.06 -0.04 3.22 3.24 2ckbD1 GLY 151 H 0.08 0.08 0.15 -0.55 8.43 8.19 2ckbD1 GLY 151 HA2 0.04 -0.11 0.38 -0.51 4.01 3.82 2ckbD1 GLY 151 HA3 0.13 0.00 0.33 -0.51 4.01 3.97 2ckbD1 PHE 152 H -0.32 0.09 0.08 -0.55 8.34 7.64 2ckbD1 PHE 152 HA 0.27 0.54 0.85 -0.75 4.62 5.53 2ckbD1 PHE 152 HB2 0.32 -0.04 -0.19 -0.04 3.15 3.19 2ckbD1 PHE 152 HB3 0.14 0.09 -0.24 -0.04 3.06 3.01 2ckbD1 PHE 152 HD2 0.16 0.24 -0.68 -0.04 7.28 6.96 2ckbD1 PHE 152 HE2 0.09 -0.02 -0.59 -0.04 7.38 6.82 2ckbD1 PHE 152 HZ 0.09 -0.17 -0.45 -0.04 7.32 6.76 2ckbD1 PHE 153 H 1.10 0.09 0.01 -0.55 8.34 8.98 2ckbD1 PHE 153 HA 0.14 0.20 0.60 -0.75 4.62 4.81 2ckbD1 PHE 153 HB2 0.40 0.08 -0.03 -0.04 3.15 3.56 2ckbD1 PHE 153 HB3 0.33 -0.09 -0.17 -0.04 3.06 3.09 2ckbD1 PHE 153 HD2 0.16 0.12 0.07 -0.04 7.28 7.59 2ckbD1 PHE 153 HE2 0.02 0.04 -0.07 -0.04 7.38 7.32 2ckbD1 PHE 153 HZ 0.14 0.19 0.09 -0.04 7.32 7.69 2ckbD1 PRO 154 HA -0.17 0.12 0.76 -0.51 4.44 4.64 2ckbD1 PRO 154 HB2 -1.05 0.11 0.19 -0.04 2.28 1.49 2ckbD1 PRO 154 HB3 -0.61 0.05 0.13 -0.04 2.02 1.55 2ckbD1 PRO 154 HG2 -1.24 0.15 0.08 -0.04 2.03 0.98 2ckbD1 PRO 154 HG3 -1.52 0.03 0.11 -0.04 2.03 0.61 2ckbD1 PRO 154 HD2 -0.41 0.09 0.05 -0.04 3.68 3.37 2ckbD1 PRO 154 HD3 -3.99 -0.07 0.16 -0.04 3.65 -0.29 2ckbD1 ASP 155 H 0.11 0.24 0.08 -0.55 8.40 8.28 2ckbD1 ASP 155 HA 0.25 0.07 0.17 -0.75 4.63 4.36 2ckbD1 ASP 155 HB2 -0.21 -0.02 0.18 -0.04 2.71 2.62 2ckbD1 ASP 155 HB3 -0.73 0.05 0.05 -0.04 2.70 2.02 2ckbD1 HIS 156 H -0.18 0.21 -1.54 -0.55 8.41 6.35 2ckbD1 HIS 156 HA -0.12 0.06 0.47 -0.75 4.63 4.28 2ckbD1 HIS 156 HB2 -0.33 0.28 0.29 -0.04 3.26 3.46 2ckbD1 HIS 156 HB3 -0.16 -0.08 0.11 -0.04 3.20 3.04 2ckbD1 HIS 156 HD2 -0.11 -0.07 -0.32 -0.04 6.97 6.43 2ckbD1 HIS 156 HE1 -0.10 0.37 -0.00 -0.04 7.75 7.97 2ckbD1 VAL 157 H 0.02 0.62 0.10 -0.55 8.24 8.43 2ckbD1 VAL 157 HA 0.03 0.38 0.92 -0.75 4.13 4.70 2ckbD1 VAL 157 HB -0.08 -0.03 -0.13 -0.04 2.12 1.84 2ckbD1 VAL 157 HG13 -0.01 -0.04 -0.37 -0.04 0.97 0.52 2ckbD1 VAL 157 HG23 0.04 0.04 -0.16 -0.04 0.95 0.83 2ckbD1 GLU 158 H 0.01 0.54 0.11 -0.55 8.60 8.71 2ckbD1 GLU 158 HA -0.01 0.10 0.70 -0.75 4.29 4.33 2ckbD1 GLU 158 HB2 0.05 -0.02 0.09 -0.04 2.09 2.16 2ckbD1 GLU 158 HB3 0.02 -0.03 -0.02 -0.04 1.99 1.93 2ckbD1 GLU 158 HG2 0.00 -0.03 -0.06 -0.04 2.34 2.21 2ckbD1 GLU 158 HG3 -0.01 0.32 -0.32 -0.04 2.34 2.29 2ckbD1 LEU 159 H -0.04 0.18 0.07 -0.55 8.37 8.03 2ckbD1 LEU 159 HA -0.09 0.38 1.18 -0.75 4.35 5.07 2ckbD1 LEU 159 HB2 -0.14 -0.01 -0.11 -0.04 1.64 1.33 2ckbD1 LEU 159 HB3 -0.10 -0.04 0.03 -0.04 1.64 1.49 2ckbD1 LEU 159 HG -0.45 0.00 -0.60 -0.04 1.64 0.55 2ckbD1 LEU 159 HD13 -0.42 0.04 -0.29 -0.04 0.93 0.22 2ckbD1 LEU 159 HD23 -0.21 -0.02 -0.21 -0.04 0.89 0.41 2ckbD1 SER 160 H -0.05 0.64 0.40 -0.55 8.46 8.89 2ckbD1 SER 160 HA -0.12 0.17 0.96 -0.75 4.49 4.75 2ckbD1 SER 160 HB2 -0.13 -0.01 0.12 -0.04 3.95 3.89 2ckbD1 SER 160 HB3 0.05 0.02 -0.03 -0.04 3.93 3.93 2ckbD1 TRP 161 H -0.15 0.18 0.25 -0.55 7.97 7.70 2ckbD1 TRP 161 HA -0.04 0.33 1.03 -0.75 4.62 5.19 2ckbD1 TRP 161 HB2 -0.27 -0.04 0.11 -0.04 3.23 2.99 2ckbD1 TRP 161 HB3 -0.14 -0.01 0.07 -0.04 3.23 3.11 2ckbD1 TRP 161 HD1 -0.12 0.04 -0.14 -0.04 7.22 6.97 2ckbD1 TRP 161 HE1 -0.04 -0.08 -0.21 -0.04 10.20 9.83 2ckbD1 TRP 161 HE3 0.05 0.12 0.01 -0.04 7.59 7.73 2ckbD1 TRP 161 HZ2 -0.02 -0.05 -0.17 -0.04 7.44 7.15 2ckbD1 TRP 161 HZ3 0.05 -0.01 -0.21 -0.04 7.13 6.92 2ckbD1 TRP 161 HH2 0.00 0.24 -0.15 -0.04 7.19 7.25 2ckbD1 TRP 162 H 0.39 0.51 0.22 -0.55 7.97 8.54 2ckbD1 TRP 162 HA 0.08 0.42 0.84 -0.75 4.62 5.20 2ckbD1 TRP 162 HB2 0.05 -0.07 -0.01 -0.04 3.23 3.16 2ckbD1 TRP 162 HB3 0.05 -0.02 -0.13 -0.04 3.23 3.09 2ckbD1 TRP 162 HD1 -0.02 0.02 -0.47 -0.04 7.22 6.71 2ckbD1 TRP 162 HE1 -0.03 -0.03 -0.22 -0.04 10.20 9.89 2ckbD1 TRP 162 HE3 0.04 0.01 -0.69 -0.04 7.59 6.91 2ckbD1 TRP 162 HZ2 0.01 0.00 -0.04 -0.04 7.44 7.37 2ckbD1 TRP 162 HZ3 0.04 0.02 0.01 -0.04 7.13 7.16 2ckbD1 TRP 162 HH2 0.03 0.00 0.01 -0.04 7.19 7.19 2ckbD1 VAL 163 H -0.00 0.27 0.08 -0.55 8.24 8.04 2ckbD1 VAL 163 HA -0.11 0.18 0.68 -0.75 4.13 4.12 2ckbD1 VAL 163 HB -0.02 -0.00 0.06 -0.04 2.12 2.12 2ckbD1 VAL 163 HG13 0.01 0.07 -0.04 -0.04 0.97 0.97 2ckbD1 VAL 163 HG23 0.06 -0.01 0.00 -0.04 0.95 0.96 2ckbD1 ASN 164 H -0.17 0.46 0.17 -0.55 8.53 8.44 2ckbD1 ASN 164 HA -0.00 -0.02 0.37 -0.75 4.76 4.35 2ckbD1 ASN 164 HB2 0.04 -0.01 -0.00 -0.04 2.88 2.86 2ckbD1 ASN 164 HB3 0.06 0.05 0.09 -0.04 2.79 2.95 2ckbD1 ASN 164 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 2ckbD1 ASN 164 HD22 0.03 0.00 0.04 -0.04 7.74 7.77 2ckbD1 GLY 165 H 0.19 0.10 -0.82 -0.55 8.43 7.35 2ckbD1 GLY 165 HA2 0.17 -0.03 0.20 -0.51 4.01 3.84 2ckbD1 GLY 165 HA3 0.12 0.17 0.78 -0.51 4.01 4.57 2ckbD1 LYS 166 H 0.18 0.80 -0.00 -0.55 8.42 8.85 2ckbD1 LYS 166 HA 0.44 0.16 0.94 -0.75 4.32 5.11 2ckbD1 LYS 166 HB2 0.05 0.01 0.02 -0.04 1.87 1.90 2ckbD1 LYS 166 HB3 0.07 -0.01 0.09 -0.04 1.79 1.90 2ckbD1 LYS 166 HG2 0.11 -0.02 -0.05 -0.04 1.46 1.47 2ckbD1 LYS 166 HG3 0.14 -0.01 -0.47 -0.04 1.46 1.07 2ckbD1 LYS 166 HD2 0.05 -0.03 -0.04 -0.04 1.69 1.63 2ckbD1 LYS 166 HD3 0.06 -0.02 -0.06 -0.04 1.68 1.63 2ckbD1 LYS 166 HE2 0.08 0.11 -0.18 -0.04 2.99 2.96 2ckbD1 LYS 166 HE3 0.06 0.01 -0.09 -0.04 2.99 2.93 2ckbD1 GLU 167 H -0.23 0.08 0.15 -0.55 8.60 8.05 2ckbD1 GLU 167 HA -2.34 0.39 0.69 -0.75 4.29 2.28 2ckbD1 GLU 167 HB2 -1.66 -0.01 0.13 -0.04 2.09 0.52 2ckbD1 GLU 167 HB3 -0.41 -0.06 0.10 -0.04 1.99 1.58 2ckbD1 GLU 167 HG2 -0.70 0.06 -0.19 -0.04 2.34 1.46 2ckbD1 GLU 167 HG3 -0.89 -0.03 0.22 -0.04 2.34 1.60 2ckbD1 VAL 168 H -0.68 0.34 0.30 -0.55 8.24 7.65 2ckbD1 VAL 168 HA -0.20 0.20 1.00 -0.75 4.13 4.38 2ckbD1 VAL 168 HB -0.12 -0.02 -0.02 -0.04 2.12 1.92 2ckbD1 VAL 168 HG13 -0.16 -0.03 0.06 -0.04 0.97 0.80 2ckbD1 VAL 168 HG23 -0.14 0.08 -0.36 -0.04 0.95 0.50 2ckbD1 HIS 169 H -0.07 -0.29 0.26 -0.55 8.41 7.76 2ckbD1 HIS 169 HA -0.04 0.15 0.54 -0.75 4.63 4.53 2ckbD1 HIS 169 HB2 -0.07 -0.02 -0.07 -0.04 3.26 3.06 2ckbD1 HIS 169 HB3 -0.05 0.01 0.08 -0.04 3.20 3.20 2ckbD1 HIS 169 HD2 -0.11 0.01 -0.34 -0.04 6.97 6.49 2ckbD1 HIS 169 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.65 2ckbD1 SER 170 H -0.05 -0.22 0.20 -0.55 8.46 7.84 2ckbD1 SER 170 HA -0.05 0.09 0.56 -0.75 4.49 4.33 2ckbD1 SER 170 HB2 -0.08 0.05 0.11 -0.04 3.95 3.99 2ckbD1 SER 170 HB3 -0.11 -0.06 0.18 -0.04 3.93 3.90 2ckbD1 GLY 171 H -0.06 0.14 0.20 -0.55 8.43 8.16 2ckbD1 GLY 171 HA2 -0.07 0.04 0.32 -0.51 4.01 3.79 2ckbD1 GLY 171 HA3 -0.11 0.05 0.37 -0.51 4.01 3.81 2ckbD1 VAL 172 H -0.06 0.29 -0.35 -0.55 8.24 7.58 2ckbD1 VAL 172 HA -0.17 0.17 0.86 -0.75 4.13 4.24 2ckbD1 VAL 172 HB -0.07 -0.07 -0.31 -0.04 2.12 1.62 2ckbD1 VAL 172 HG13 0.20 -0.01 -0.31 -0.04 0.97 0.81 2ckbD1 VAL 172 HG23 -0.53 -0.00 -0.16 -0.04 0.95 0.22 2ckbD1 SER 173 H 0.05 0.08 -0.04 -0.55 8.46 8.01 2ckbD1 SER 173 HA 0.06 0.16 0.68 -0.75 4.49 4.64 2ckbD1 SER 173 HB2 0.03 0.04 -0.12 -0.04 3.95 3.85 2ckbD1 SER 173 HB3 0.02 0.10 -0.02 -0.04 3.93 3.97 2ckbD1 THR 174 H 0.07 0.26 0.12 -0.55 8.28 8.18 2ckbD1 THR 174 HA 0.10 0.20 0.97 -0.75 4.39 4.91 2ckbD1 THR 174 HB 0.04 0.03 -0.18 -0.04 4.32 4.17 2ckbD1 THR 174 HG23 0.02 0.01 -0.08 -0.04 1.22 1.13 2ckbD1 ASP 175 H 0.09 0.35 0.23 -0.55 8.40 8.52 2ckbD1 ASP 175 HA 0.06 0.05 0.53 -0.75 4.63 4.51 2ckbD1 ASP 175 HB2 0.07 0.08 0.05 -0.04 2.71 2.87 2ckbD1 ASP 175 HB3 0.13 0.00 0.12 -0.04 2.70 2.92 2ckbD1 PRO 176 HA -0.02 0.07 0.43 -0.51 4.44 4.42 2ckbD1 PRO 176 HB2 -0.04 -0.01 0.04 -0.04 2.28 2.23 2ckbD1 PRO 176 HB3 -0.02 0.03 0.11 -0.04 2.02 2.10 2ckbD1 PRO 176 HG2 -0.01 -0.01 0.12 -0.04 2.03 2.08 2ckbD1 PRO 176 HG3 -0.00 0.06 0.13 -0.04 2.03 2.18 2ckbD1 PRO 176 HD2 -0.02 0.01 0.25 -0.04 3.68 3.88 2ckbD1 PRO 176 HD3 0.01 0.23 0.37 -0.04 3.65 4.22 2ckbD1 GLN 177 H -0.14 0.05 -0.20 -0.55 8.47 7.64 2ckbD1 GLN 177 HA -0.15 0.17 0.82 -0.75 4.36 4.45 2ckbD1 GLN 177 HB2 -0.15 -0.04 0.02 -0.04 2.15 1.95 2ckbD1 GLN 177 HB3 -0.29 -0.07 0.09 -0.04 2.02 1.71 2ckbD1 GLN 177 HG2 -0.33 0.17 -0.26 -0.04 2.40 1.94 2ckbD1 GLN 177 HG3 -0.21 0.02 0.02 -0.04 2.39 2.18 2ckbD1 GLN 177 HE21 -0.07 -0.06 0.00 -0.04 6.97 6.80 2ckbD1 GLN 177 HE22 -0.11 0.04 0.00 -0.04 7.69 7.58 2ckbD1 ALA 178 H -0.14 0.17 0.16 -0.55 8.40 8.04 2ckbD1 ALA 178 HA -0.01 0.05 0.52 -0.75 4.34 4.15 2ckbD1 ALA 178 HB3 0.06 -0.01 -0.03 -0.04 1.41 1.39 2ckbD1 TYR 179 H 0.24 0.52 0.37 -0.55 8.29 8.87 2ckbD1 TYR 179 HA -0.02 0.15 0.78 -0.75 4.56 4.73 2ckbD1 TYR 179 HB2 0.02 0.00 0.04 -0.04 3.06 3.08 2ckbD1 TYR 179 HB3 0.01 -0.02 0.09 -0.04 2.98 3.01 2ckbD1 TYR 179 HD2 0.01 0.00 0.08 -0.04 7.15 7.20 2ckbD1 TYR 179 HE2 0.00 -0.06 0.03 -0.04 6.85 6.78 2ckbD1 LYS 180 H 0.17 0.09 0.13 -0.55 8.42 8.25 2ckbD1 LYS 180 HA 0.17 0.06 0.32 -0.75 4.32 4.11 2ckbD1 LYS 180 HB2 0.09 -0.01 0.05 -0.04 1.87 1.96 2ckbD1 LYS 180 HB3 0.08 -0.06 0.13 -0.04 1.79 1.89 2ckbD1 LYS 180 HG2 0.01 0.12 -0.61 -0.04 1.46 0.94 2ckbD1 LYS 180 HG3 0.03 -0.03 -0.18 -0.04 1.46 1.23 2ckbD1 LYS 180 HD2 0.03 -0.08 -0.09 -0.04 1.69 1.50 2ckbD1 LYS 180 HD3 0.03 -0.01 -0.15 -0.04 1.68 1.51 2ckbD1 LYS 180 HE2 0.01 0.48 -0.11 -0.04 2.99 3.32 2ckbD1 LYS 180 HE3 0.01 -0.10 -0.30 -0.04 2.99 2.56 2ckbD1 GLU 181 H -0.04 0.49 0.35 -0.55 8.60 8.86 2ckbD1 GLU 181 HA 0.01 0.09 0.88 -0.75 4.29 4.52 2ckbD1 GLU 181 HB2 -0.03 -0.06 -0.18 -0.04 2.09 1.78 2ckbD1 GLU 181 HB3 -0.09 0.46 0.28 -0.04 1.99 2.60 2ckbD1 GLU 181 HG2 -0.01 -0.14 -0.01 -0.04 2.34 2.14 2ckbD1 GLU 181 HG3 0.00 -0.00 -0.03 -0.04 2.34 2.27 2ckbD1 SER 182 H -0.08 0.31 0.28 -0.55 8.46 8.42 2ckbD1 SER 182 HA -0.01 0.32 0.87 -0.75 4.49 4.92 2ckbD1 SER 182 HB2 0.01 -0.00 0.22 -0.04 3.95 4.13 2ckbD1 SER 182 HB3 -0.00 0.12 0.08 -0.04 3.93 4.09 2ckbD1 ASN 186 H 0.01 0.17 0.15 -0.55 8.53 8.31 2ckbD1 ASN 186 HA -0.00 0.12 0.39 -0.75 4.76 4.52 2ckbD1 ASN 186 HB2 0.02 -0.01 0.14 -0.04 2.88 2.99 2ckbD1 ASN 186 HB3 0.05 -0.01 -0.00 -0.04 2.79 2.78 2ckbD1 ASN 186 HD21 0.03 0.00 0.05 -0.04 7.03 7.07 2ckbD1 ASN 186 HD22 0.02 -0.01 0.05 -0.04 7.74 7.76 2ckbD1 TYR 187 H -0.01 -0.33 -0.73 -0.55 8.29 6.66 2ckbD1 TYR 187 HA -0.22 0.29 0.50 -0.75 4.56 4.38 2ckbD1 TYR 187 HB2 -0.07 -0.03 -0.29 -0.04 3.06 2.63 2ckbD1 TYR 187 HB3 -0.09 -0.04 -0.13 -0.04 2.98 2.68 2ckbD1 TYR 187 HD2 -0.07 0.01 -0.18 -0.04 7.15 6.87 2ckbD1 TYR 187 HE2 0.08 -0.09 -0.04 -0.04 6.85 6.76 2ckbD1 SER 189 H -0.06 -0.12 0.10 -0.55 8.46 7.82 2ckbD1 SER 189 HA -0.22 0.25 0.58 -0.75 4.49 4.36 2ckbD1 SER 189 HB2 -0.02 0.04 0.14 -0.04 3.95 4.07 2ckbD1 SER 189 HB3 -0.03 -0.08 0.21 -0.04 3.93 3.99 2ckbD1 TYR 190 H -0.65 0.46 0.29 -0.55 8.29 7.84 2ckbD1 TYR 190 HA -0.28 0.11 0.74 -0.75 4.56 4.37 2ckbD1 TYR 190 HB2 -0.97 -0.00 -0.06 -0.04 3.06 1.99 2ckbD1 TYR 190 HB3 -0.28 -0.02 -0.06 -0.04 2.98 2.58 2ckbD1 TYR 190 HD2 -0.14 -0.03 -0.23 -0.04 7.15 6.70 2ckbD1 TYR 190 HE2 -0.14 -0.04 0.03 -0.04 6.85 6.65 2ckbD1 CYS 191 H 0.05 0.59 0.22 -0.55 8.50 8.81 2ckbD1 CYS 191 HA 0.35 0.20 0.66 -0.75 4.58 5.03 2ckbD1 CYS 191 HB2 0.14 0.09 0.21 -0.04 2.97 3.37 2ckbD1 CYS 191 HB3 0.05 -0.06 -0.20 -0.04 2.97 2.72 2ckbD1 LEU 192 H 0.39 0.42 0.26 -0.55 8.37 8.90 2ckbD1 LEU 192 HA 0.21 0.14 0.95 -0.75 4.35 4.90 2ckbD1 LEU 192 HB2 0.26 -0.01 -0.17 -0.04 1.64 1.67 2ckbD1 LEU 192 HB3 0.05 -0.02 -0.10 -0.04 1.64 1.53 2ckbD1 LEU 192 HG 0.06 -0.04 0.00 -0.04 1.64 1.62 2ckbD1 LEU 192 HD13 0.05 0.05 -0.09 -0.04 0.93 0.89 2ckbD1 LEU 192 HD23 -0.04 -0.01 -0.16 -0.04 0.89 0.64 2ckbD1 SER 193 H 0.11 0.26 0.24 -0.55 8.46 8.53 2ckbD1 SER 193 HA 0.03 0.58 0.90 -0.75 4.49 5.24 2ckbD1 SER 193 HB2 0.00 -0.03 -0.04 -0.04 3.95 3.84 2ckbD1 SER 193 HB3 0.02 0.02 -0.25 -0.04 3.93 3.67 2ckbD1 SER 194 H 0.10 0.25 0.33 -0.55 8.46 8.60 2ckbD1 SER 194 HA 0.13 0.25 0.79 -0.75 4.49 4.91 2ckbD1 SER 194 HB2 0.17 -0.00 -0.06 -0.04 3.95 4.01 2ckbD1 SER 194 HB3 0.15 0.00 -0.14 -0.04 3.93 3.91 2ckbD1 ARG 195 H 0.15 0.39 0.16 -0.55 8.46 8.60 2ckbD1 ARG 195 HA 0.11 0.19 0.97 -0.75 4.34 4.85 2ckbD1 ARG 195 HB2 -0.07 0.01 0.05 -0.04 1.90 1.85 2ckbD1 ARG 195 HB3 -0.00 -0.01 -0.11 -0.04 1.80 1.63 2ckbD1 ARG 195 HG2 0.04 0.04 -0.01 -0.04 1.67 1.69 2ckbD1 ARG 195 HG3 -0.01 0.01 0.07 -0.04 1.67 1.70 2ckbD1 ARG 195 HD2 -0.03 -0.03 -0.07 -0.04 3.22 3.06 2ckbD1 ARG 195 HD3 -0.01 0.02 -0.08 -0.04 3.22 3.11 2ckbD1 LEU 196 H -0.52 0.21 -0.07 -0.55 8.37 7.45 2ckbD1 LEU 196 HA -0.65 0.15 0.45 -0.75 4.35 3.54 2ckbD1 LEU 196 HB2 -2.98 -0.05 0.05 -0.04 1.64 -1.38 2ckbD1 LEU 196 HB3 -2.00 0.12 0.09 -0.04 1.64 -0.19 2ckbD1 LEU 196 HG -0.51 0.05 -0.34 -0.04 1.64 0.79 2ckbD1 LEU 196 HD13 -0.48 0.01 -0.06 -0.04 0.93 0.36 2ckbD1 LEU 196 HD23 -0.32 -0.00 -0.09 -0.04 0.89 0.44 2ckbD1 ARG 197 H -0.31 0.32 0.17 -0.55 8.46 8.09 2ckbD1 ARG 197 HA -0.27 0.52 0.92 -0.75 4.34 4.76 2ckbD1 ARG 197 HB2 -0.18 0.01 -0.18 -0.04 1.90 1.51 2ckbD1 ARG 197 HB3 -0.15 0.02 0.12 -0.04 1.80 1.74 2ckbD1 ARG 197 HG2 -0.12 -0.04 -0.34 -0.04 1.67 1.12 2ckbD1 ARG 197 HG3 -0.17 -0.13 -0.71 -0.04 1.67 0.62 2ckbD1 ARG 197 HD2 -0.11 -0.04 -0.12 -0.04 3.22 2.91 2ckbD1 ARG 197 HD3 -0.10 0.03 -0.08 -0.04 3.22 3.03 2ckbD1 VAL 198 H -0.16 0.38 0.13 -0.55 8.24 8.04 2ckbD1 VAL 198 HA -0.09 0.15 0.83 -0.75 4.13 4.27 2ckbD1 VAL 198 HB 0.03 -0.11 0.09 -0.04 2.12 2.09 2ckbD1 VAL 198 HG13 0.08 0.01 -0.09 -0.04 0.97 0.93 2ckbD1 VAL 198 HG23 0.49 0.07 -0.15 -0.04 0.95 1.33 2ckbD1 SER 199 H 0.03 0.06 0.14 -0.55 8.46 8.14 2ckbD1 SER 199 HA 0.03 0.22 0.49 -0.75 4.49 4.47 2ckbD1 SER 199 HB2 0.10 -0.12 0.25 -0.04 3.95 4.14 2ckbD1 SER 199 HB3 0.04 0.11 0.20 -0.04 3.93 4.24 2ckbD1 ALA 200 H 0.10 0.30 0.18 -0.55 8.40 8.43 2ckbD1 ALA 200 HA 0.03 0.18 0.47 -0.75 4.34 4.27 2ckbD1 ALA 200 HB3 0.18 0.01 0.08 -0.04 1.41 1.64 2ckbD1 THR 201 H 0.16 0.10 0.09 -0.55 8.28 8.09 2ckbD1 THR 201 HA 0.18 0.12 0.29 -0.75 4.39 4.23 2ckbD1 THR 201 HB 0.16 -0.00 -0.01 -0.04 4.32 4.43 2ckbD1 THR 201 HG23 0.10 0.02 0.02 -0.04 1.22 1.31 2ckbD1 PHE 202 H 0.31 -0.06 -0.35 -0.55 8.34 7.68 2ckbD1 PHE 202 HA 0.11 0.08 0.29 -0.75 4.62 4.35 2ckbD1 PHE 202 HB2 0.09 -0.07 0.03 -0.04 3.15 3.16 2ckbD1 PHE 202 HB3 0.16 -0.02 -0.06 -0.04 3.06 3.10 2ckbD1 PHE 202 HD2 0.20 0.00 -0.11 -0.04 7.28 7.33 2ckbD1 PHE 202 HE2 -0.08 0.02 -0.05 -0.04 7.38 7.23 2ckbD1 PHE 202 HZ -0.11 -0.01 -0.04 -0.04 7.32 7.12 2ckbD1 TRP 203 H 0.44 0.25 -0.45 -0.55 7.97 7.66 2ckbD1 TRP 203 HA 0.22 -0.05 0.26 -0.75 4.62 4.29 2ckbD1 TRP 203 HB2 -0.07 0.05 0.05 -0.04 3.23 3.22 2ckbD1 TRP 203 HB3 -0.24 0.03 0.19 -0.04 3.23 3.17 2ckbD1 TRP 203 HD1 -0.64 -0.02 -0.08 -0.04 7.22 6.44 2ckbD1 TRP 203 HE1 -0.04 -0.03 -0.03 -0.04 10.20 10.06 2ckbD1 TRP 203 HE3 -0.59 -0.02 -0.06 -0.04 7.59 6.89 2ckbD1 TRP 203 HZ2 -0.02 -0.03 0.05 -0.04 7.44 7.40 2ckbD1 TRP 203 HZ3 -0.81 -0.07 -0.20 -0.04 7.13 6.01 2ckbD1 TRP 203 HH2 -0.08 -0.05 0.06 -0.04 7.19 7.08 2ckbD1 HIS 204 H 0.06 1.01 -0.23 -0.55 8.41 8.71 2ckbD1 HIS 204 HA -0.35 0.51 0.33 -0.75 4.63 4.36 2ckbD1 HIS 204 HB2 0.05 0.05 -0.02 -0.04 3.26 3.29 2ckbD1 HIS 204 HB3 -0.03 -0.17 0.13 -0.04 3.20 3.09 2ckbD1 HIS 204 HD2 0.12 -0.16 -0.25 -0.04 6.97 6.63 2ckbD1 HIS 204 HE1 0.22 -0.06 -0.02 -0.04 7.75 7.85 2ckbD1 ASN 205 H -0.13 0.55 -0.54 -0.55 8.53 7.87 2ckbD1 ASN 205 HA -0.04 0.20 0.93 -0.75 4.76 5.10 2ckbD1 ASN 205 HB2 -0.05 0.15 -0.11 -0.04 2.88 2.83 2ckbD1 ASN 205 HB3 -0.16 -0.06 0.23 -0.04 2.79 2.76 2ckbD1 ASN 205 HD21 -0.02 -0.04 0.01 -0.04 7.03 6.95 2ckbD1 ASN 205 HD22 -0.04 0.03 0.01 -0.04 7.74 7.70 2ckbD1 PRO 206 HA 0.08 0.25 0.36 -0.51 4.44 4.61 2ckbD1 PRO 206 HB2 -0.09 -0.05 -0.03 -0.04 2.28 2.07 2ckbD1 PRO 206 HB3 -0.13 -0.01 0.11 -0.04 2.02 1.94 2ckbD1 PRO 206 HG2 -0.07 -0.05 0.02 -0.04 2.03 1.90 2ckbD1 PRO 206 HG3 -0.08 0.03 0.02 -0.04 2.03 1.95 2ckbD1 PRO 206 HD2 -0.04 0.04 0.10 -0.04 3.68 3.74 2ckbD1 PRO 206 HD3 -0.07 0.22 -0.34 -0.04 3.65 3.42 2ckbD1 ARG 207 H 0.05 -0.04 -0.94 -0.55 8.46 6.98 2ckbD1 ARG 207 HA 0.18 0.11 0.70 -0.75 4.34 4.57 2ckbD1 ARG 207 HB2 0.03 -0.03 0.02 -0.04 1.90 1.88 2ckbD1 ARG 207 HB3 0.03 -0.03 0.10 -0.04 1.80 1.85 2ckbD1 ARG 207 HG2 0.04 -0.03 -0.02 -0.04 1.67 1.62 2ckbD1 ARG 207 HG3 0.09 -0.01 -0.20 -0.04 1.67 1.51 2ckbD1 ARG 207 HD2 0.11 0.06 0.08 -0.04 3.22 3.42 2ckbD1 ARG 207 HD3 0.03 -0.02 0.00 -0.04 3.22 3.20 2ckbD1 ASN 208 H -0.03 0.16 0.17 -0.55 8.53 8.28 2ckbD1 ASN 208 HA -0.10 -0.08 0.53 -0.75 4.76 4.35 2ckbD1 ASN 208 HB2 -0.53 -0.05 0.11 -0.04 2.88 2.37 2ckbD1 ASN 208 HB3 -0.37 -0.06 0.16 -0.04 2.79 2.48 2ckbD1 ASN 208 HD21 -1.07 0.56 0.10 -0.04 7.03 6.58 2ckbD1 ASN 208 HD22 -1.57 -0.14 0.06 -0.04 7.74 6.04 2ckbD1 HIS 209 H -0.24 0.01 0.35 -0.55 8.41 7.99 2ckbD1 HIS 209 HA -1.79 0.19 0.68 -0.75 4.63 2.95 2ckbD1 HIS 209 HB2 -0.81 0.13 0.20 -0.04 3.26 2.74 2ckbD1 HIS 209 HB3 -0.44 -0.20 0.17 -0.04 3.20 2.67 2ckbD1 HIS 209 HD2 -2.59 0.10 0.14 -0.04 6.97 4.58 2ckbD1 HIS 209 HE1 -0.06 -0.02 -0.09 -0.04 7.75 7.53 2ckbD1 PHE 210 H -1.14 0.57 0.30 -0.55 8.34 7.52 2ckbD1 PHE 210 HA -0.17 0.02 0.70 -0.75 4.62 4.42 2ckbD1 PHE 210 HB2 -0.02 -0.07 -0.10 -0.04 3.15 2.91 2ckbD1 PHE 210 HB3 0.07 -0.00 -0.11 -0.04 3.06 2.98 2ckbD1 PHE 210 HD2 0.00 -0.06 -0.27 -0.04 7.28 6.91 2ckbD1 PHE 210 HE2 0.15 0.00 -0.15 -0.04 7.38 7.34 2ckbD1 PHE 210 HZ 0.34 -0.03 -0.21 -0.04 7.32 7.38 2ckbD1 ARG 211 H 0.14 0.17 0.03 -0.55 8.46 8.25 2ckbD1 ARG 211 HA 0.07 0.23 1.15 -0.75 4.34 5.03 2ckbD1 ARG 211 HB2 0.12 0.08 0.01 -0.04 1.90 2.07 2ckbD1 ARG 211 HB3 0.34 -0.07 -0.05 -0.04 1.80 1.98 2ckbD1 ARG 211 HG2 0.11 0.08 0.17 -0.04 1.67 1.99 2ckbD1 ARG 211 HG3 0.25 -0.04 -0.04 -0.04 1.67 1.80 2ckbD1 ARG 211 HD2 0.09 -0.07 -0.25 -0.04 3.22 2.95 2ckbD1 ARG 211 HD3 0.06 0.14 -0.07 -0.04 3.22 3.30 2ckbD1 CYS 212 H 0.08 0.83 0.34 -0.55 8.50 9.20 2ckbD1 CYS 212 HA -0.25 0.20 1.10 -0.75 4.58 4.87 2ckbD1 CYS 212 HB2 -0.09 -0.03 -0.16 -0.04 2.97 2.65 2ckbD1 CYS 212 HB3 -0.18 -0.12 0.03 -0.04 2.97 2.66 2ckbD1 GLN 213 H -0.09 0.70 0.27 -0.55 8.47 8.81 2ckbD1 GLN 213 HA -0.05 0.21 1.02 -0.75 4.36 4.80 2ckbD1 GLN 213 HB2 0.04 -0.02 -0.22 -0.04 2.15 1.91 2ckbD1 GLN 213 HB3 0.26 -0.03 0.03 -0.04 2.02 2.24 2ckbD1 GLN 213 HG2 0.00 -0.03 -0.28 -0.04 2.40 2.05 2ckbD1 GLN 213 HG3 -0.06 0.09 -0.14 -0.04 2.39 2.24 2ckbD1 GLN 213 HE21 -0.57 -0.01 -0.10 -0.04 6.97 6.25 2ckbD1 GLN 213 HE22 -0.51 -0.02 -0.16 -0.04 7.69 6.96 2ckbD1 VAL 214 H -0.07 0.52 0.09 -0.55 8.24 8.24 2ckbD1 VAL 214 HA -0.08 0.20 0.95 -0.75 4.13 4.45 2ckbD1 VAL 214 HB -0.11 0.09 0.11 -0.04 2.12 2.16 2ckbD1 VAL 214 HG13 -0.17 -0.02 -0.26 -0.04 0.97 0.48 2ckbD1 VAL 214 HG23 -0.15 -0.02 -0.28 -0.04 0.95 0.45 2ckbD1 GLN 215 H 0.00 0.36 0.11 -0.55 8.47 8.40 2ckbD1 GLN 215 HA -0.02 0.11 0.62 -0.75 4.36 4.31 2ckbD1 GLN 215 HB2 0.04 -0.06 0.13 -0.04 2.15 2.21 2ckbD1 GLN 215 HB3 0.06 0.00 0.22 -0.04 2.02 2.27 2ckbD1 GLN 215 HG2 0.04 0.08 -0.19 -0.04 2.40 2.29 2ckbD1 GLN 215 HG3 -0.05 0.03 0.03 -0.04 2.39 2.37 2ckbD1 GLN 215 HE21 0.17 -0.05 -0.04 -0.04 6.97 7.00 2ckbD1 GLN 215 HE22 0.35 0.03 -0.06 -0.04 7.69 7.97 2ckbD1 PHE 216 H 0.03 0.53 0.48 -0.55 8.34 8.83 2ckbD1 PHE 216 HA -0.08 0.19 0.86 -0.75 4.62 4.83 2ckbD1 PHE 216 HB2 -0.16 0.03 0.07 -0.04 3.15 3.05 2ckbD1 PHE 216 HB3 -0.13 -0.07 0.19 -0.04 3.06 3.00 2ckbD1 PHE 216 HD2 -0.12 -0.08 -0.11 -0.04 7.28 6.93 2ckbD1 PHE 216 HE2 -0.18 -0.05 -0.25 -0.04 7.38 6.86 2ckbD1 PHE 216 HZ -0.91 -0.05 -0.12 -0.04 7.32 6.20 2ckbD1 HIS 217 H -1.11 0.34 0.17 -0.55 8.41 7.27 2ckbD1 HIS 217 HA -0.28 -0.02 0.86 -0.75 4.63 4.43 2ckbD1 HIS 217 HB2 -0.16 0.15 0.12 -0.04 3.26 3.33 2ckbD1 HIS 217 HB3 -0.11 -0.08 -0.05 -0.04 3.20 2.92 2ckbD1 HIS 217 HD2 -0.09 0.12 -0.46 -0.04 6.97 6.49 2ckbD1 HIS 217 HE1 -0.02 -0.07 -0.03 -0.04 7.75 7.58 2ckbD1 GLY 218 H -0.14 0.05 -0.10 -0.55 8.43 7.69 2ckbD1 GLY 218 HA2 -0.33 0.19 0.94 -0.51 4.01 4.31 2ckbD1 GLY 218 HA3 0.04 0.11 0.35 -0.51 4.01 4.00 2ckbD1 LEU 219 H 0.12 0.47 0.36 -0.55 8.37 8.77 2ckbD1 LEU 219 HA 0.03 0.18 0.93 -0.75 4.35 4.73 2ckbD1 LEU 219 HB2 -0.05 0.01 -0.13 -0.04 1.64 1.43 2ckbD1 LEU 219 HB3 -0.00 -0.03 0.09 -0.04 1.64 1.66 2ckbD1 LEU 219 HG 0.02 0.40 0.17 -0.04 1.64 2.19 2ckbD1 LEU 219 HD13 -0.51 -0.03 -0.14 -0.04 0.93 0.21 2ckbD1 LEU 219 HD23 0.04 0.01 -0.05 -0.04 0.89 0.85 2ckbD1 SER 220 H 0.02 0.15 0.22 -0.55 8.46 8.31 2ckbD1 SER 220 HA 0.02 0.20 0.99 -0.75 4.49 4.94 2ckbD1 SER 220 HB2 0.02 -0.06 0.17 -0.04 3.95 4.05 2ckbD1 SER 220 HB3 0.03 0.09 0.04 -0.04 3.93 4.05 2ckbD1 GLU 221 H 0.02 0.15 0.16 -0.55 8.60 8.38 2ckbD1 GLU 221 HA 0.03 0.09 0.38 -0.75 4.29 4.03 2ckbD1 GLU 221 HB2 0.02 -0.03 0.12 -0.04 2.09 2.16 2ckbD1 GLU 221 HB3 0.02 0.05 0.10 -0.04 1.99 2.12 2ckbD1 GLU 221 HG2 0.02 -0.04 0.22 -0.04 2.34 2.50 2ckbD1 GLU 221 HG3 0.02 -0.00 0.13 -0.04 2.34 2.44 2ckbD1 GLU 222 H 0.03 0.01 -0.12 -0.55 8.60 7.98 2ckbD1 GLU 222 HA 0.04 0.26 0.79 -0.75 4.29 4.63 2ckbD1 GLU 222 HB2 0.02 -0.05 0.09 -0.04 2.09 2.11 2ckbD1 GLU 222 HB3 0.03 0.02 0.16 -0.04 1.99 2.15 2ckbD1 GLU 222 HG2 0.03 0.05 0.02 -0.04 2.34 2.40 2ckbD1 GLU 222 HG3 0.02 -0.07 -0.08 -0.04 2.34 2.17 2ckbD1 ASP 223 H 0.04 0.53 -0.17 -0.55 8.40 8.26 2ckbD1 ASP 223 HA 0.05 0.04 0.46 -0.75 4.63 4.42 2ckbD1 ASP 223 HB2 0.03 0.10 0.10 -0.04 2.71 2.91 2ckbD1 ASP 223 HB3 0.05 0.04 0.03 -0.04 2.70 2.78 2ckbD1 LYS 224 H 0.07 0.08 0.15 -0.55 8.42 8.17 2ckbD1 LYS 224 HA 0.11 0.12 0.61 -0.75 4.32 4.41 2ckbD1 LYS 224 HB2 0.06 0.02 0.13 -0.04 1.87 2.04 2ckbD1 LYS 224 HB3 0.08 -0.04 0.22 -0.04 1.79 2.02 2ckbD1 LYS 224 HG2 0.04 -0.01 0.01 -0.04 1.46 1.46 2ckbD1 LYS 224 HG3 0.08 -0.02 -0.13 -0.04 1.46 1.34 2ckbD1 LYS 224 HD2 0.08 0.02 -0.08 -0.04 1.69 1.67 2ckbD1 LYS 224 HD3 0.05 0.02 -0.01 -0.04 1.68 1.69 2ckbD1 LYS 224 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 2ckbD1 LYS 224 HE3 0.01 -0.03 -0.11 -0.04 2.99 2.82 2ckbD1 TRP 225 H 0.26 0.29 0.11 -0.55 7.97 8.08 2ckbD1 TRP 225 HA -0.01 0.16 0.72 -0.75 4.62 4.74 2ckbD1 TRP 225 HB2 0.01 0.02 -0.07 -0.04 3.23 3.16 2ckbD1 TRP 225 HB3 0.00 0.02 0.22 -0.04 3.23 3.43 2ckbD1 TRP 225 HD1 0.00 -0.06 0.01 -0.04 7.22 7.13 2ckbD1 TRP 225 HE1 -0.02 0.21 -0.82 -0.04 10.20 9.53 2ckbD1 TRP 225 HE3 -0.03 0.07 0.00 -0.04 7.59 7.59 2ckbD1 TRP 225 HZ2 -0.06 0.11 -0.11 -0.04 7.44 7.35 2ckbD1 TRP 225 HZ3 -0.09 -0.12 -0.08 -0.04 7.13 6.80 2ckbD1 TRP 225 HH2 -0.12 0.03 0.01 -0.04 7.19 7.06 2ckbD1 PRO 226 HA -0.12 0.11 0.40 -0.51 4.44 4.31 2ckbD1 PRO 226 HB2 -0.09 -0.00 0.19 -0.04 2.28 2.34 2ckbD1 PRO 226 HB3 -0.03 0.01 0.06 -0.04 2.02 2.01 2ckbD1 PRO 226 HG2 -0.05 -0.01 -0.02 -0.04 2.03 1.91 2ckbD1 PRO 226 HG3 0.02 0.01 0.01 -0.04 2.03 2.03 2ckbD1 PRO 226 HD2 0.28 0.14 0.06 -0.04 3.68 4.11 2ckbD1 PRO 226 HD3 0.14 0.12 -0.58 -0.04 3.65 3.30 2ckbD1 GLU 227 H -0.72 0.74 -0.27 -0.55 8.60 7.81 2ckbD1 GLU 227 HA -0.40 0.14 0.84 -0.75 4.29 4.11 2ckbD1 GLU 227 HB2 -1.52 -0.01 -0.25 -0.04 2.09 0.26 2ckbD1 GLU 227 HB3 -1.25 0.04 -0.06 -0.04 1.99 0.68 2ckbD1 GLU 227 HG2 -0.46 0.04 -0.02 -0.04 2.34 1.86 2ckbD1 GLU 227 HG3 -0.35 -0.13 0.09 -0.04 2.34 1.91 2ckbD1 GLY 228 H -0.26 0.13 0.12 -0.55 8.43 7.88 2ckbD1 GLY 228 HA2 -0.15 0.19 0.69 -0.51 4.01 4.22 2ckbD1 GLY 228 HA3 -0.13 -0.02 0.34 -0.51 4.01 3.69 2ckbD1 SER 229 H -0.33 -0.02 -0.33 -0.55 8.46 7.22 2ckbD1 SER 229 HA -0.01 0.18 0.76 -0.75 4.49 4.66 2ckbD1 SER 229 HB2 0.05 0.06 0.04 -0.04 3.95 4.07 2ckbD1 SER 229 HB3 -0.06 -0.08 0.00 -0.04 3.93 3.75 2ckbD1 PRO 230 HA 0.18 -0.05 0.36 -0.51 4.44 4.42 2ckbD1 PRO 230 HB2 0.10 0.06 -0.04 -0.04 2.28 2.35 2ckbD1 PRO 230 HB3 0.07 0.01 0.08 -0.04 2.02 2.14 2ckbD1 PRO 230 HG2 0.07 0.03 0.06 -0.04 2.03 2.15 2ckbD1 PRO 230 HG3 0.05 0.03 0.08 -0.04 2.03 2.15 2ckbD1 PRO 230 HD2 0.06 0.04 0.22 -0.04 3.68 3.96 2ckbD1 PRO 230 HD3 0.05 0.15 0.17 -0.04 3.65 3.99 2ckbD1 LYS 231 H 0.22 0.04 0.14 -0.55 8.42 8.26 2ckbD1 LYS 231 HA -0.37 0.19 0.51 -0.75 4.32 3.89 2ckbD1 LYS 231 HB2 0.22 -0.00 0.14 -0.04 1.87 2.19 2ckbD1 LYS 231 HB3 0.01 -0.08 0.07 -0.04 1.79 1.75 2ckbD1 LYS 231 HG2 -0.20 -0.04 -0.16 -0.04 1.46 1.01 2ckbD1 LYS 231 HG3 -0.11 0.06 0.01 -0.04 1.46 1.37 2ckbD1 LYS 231 HD2 0.20 0.01 0.01 -0.04 1.69 1.86 2ckbD1 LYS 231 HD3 0.06 -0.07 -0.04 -0.04 1.68 1.58 2ckbD1 LYS 231 HE2 0.03 -0.05 -0.16 -0.04 2.99 2.78 2ckbD1 LYS 231 HE3 0.16 0.01 -0.05 -0.04 2.99 3.06 2ckbD1 PRO 232 HA -0.15 0.15 0.69 -0.51 4.44 4.62 2ckbD1 PRO 232 HB2 -0.02 -0.06 0.22 -0.04 2.28 2.38 2ckbD1 PRO 232 HB3 -0.24 0.02 0.08 -0.04 2.02 1.84 2ckbD1 PRO 232 HG2 -1.34 0.06 0.08 -0.04 2.03 0.79 2ckbD1 PRO 232 HG3 -0.95 0.12 0.05 -0.04 2.03 1.21 2ckbD1 PRO 232 HD2 -1.48 0.04 0.07 -0.04 3.68 2.27 2ckbD1 PRO 232 HD3 -2.34 0.22 0.26 -0.04 3.65 1.74 2ckbD1 VAL 233 H -0.05 0.29 -0.15 -0.55 8.24 7.78 2ckbD1 VAL 233 HA 0.07 0.06 0.88 -0.75 4.13 4.39 2ckbD1 VAL 233 HB 0.01 -0.04 0.14 -0.04 2.12 2.19 2ckbD1 VAL 233 HG13 -0.04 -0.03 -0.34 -0.04 0.97 0.52 2ckbD1 VAL 233 HG23 -0.01 0.02 -0.17 -0.04 0.95 0.75 2ckbD1 THR 234 H 0.03 0.31 0.19 -0.55 8.28 8.26 2ckbD1 THR 234 HA 0.02 0.08 0.40 -0.75 4.39 4.14 2ckbD1 THR 234 HB -0.03 -0.08 0.24 -0.04 4.32 4.41 2ckbD1 THR 234 HG23 -0.41 0.10 0.03 -0.04 1.22 0.91 2ckbD1 GLN 235 H 0.20 0.14 0.33 -0.55 8.47 8.59 2ckbD1 GLN 235 HA -0.02 0.19 0.94 -0.75 4.36 4.71 2ckbD1 GLN 235 HB2 -0.05 -0.19 0.16 -0.04 2.15 2.04 2ckbD1 GLN 235 HB3 -0.03 0.03 -0.02 -0.04 2.02 1.96 2ckbD1 GLN 235 HG2 -0.01 0.23 0.20 -0.04 2.40 2.77 2ckbD1 GLN 235 HG3 -0.15 -0.07 0.03 -0.04 2.39 2.16 2ckbD1 GLN 235 HE21 -0.12 0.09 0.14 -0.04 6.97 7.04 2ckbD1 GLN 235 HE22 -0.08 0.23 0.10 -0.04 7.69 7.90 2ckbD1 ASN 236 H -0.04 0.15 0.03 -0.55 8.53 8.13 2ckbD1 ASN 236 HA -0.04 0.27 0.74 -0.75 4.76 4.98 2ckbD1 ASN 236 HB2 -0.05 -0.03 -0.17 -0.04 2.88 2.59 2ckbD1 ASN 236 HB3 -0.06 -0.01 0.15 -0.04 2.79 2.82 2ckbD1 ASN 236 HD21 -0.01 -0.03 0.00 -0.04 7.03 6.95 2ckbD1 ASN 236 HD22 -0.04 0.01 -0.10 -0.04 7.74 7.57 2ckbD1 ILE 237 H -0.06 0.19 0.06 -0.55 8.25 7.89 2ckbD1 ILE 237 HA -0.04 0.03 0.56 -0.75 4.18 3.98 2ckbD1 ILE 237 HB -0.07 0.06 0.08 -0.04 1.89 1.92 2ckbD1 ILE 237 HG12 -0.08 -0.12 0.06 -0.04 1.49 1.31 2ckbD1 ILE 237 HG13 -0.10 -0.01 0.12 -0.04 1.21 1.18 2ckbD1 ILE 237 HG23 -0.03 0.02 0.10 -0.04 0.93 0.98 2ckbD1 ILE 237 HD13 -0.15 0.11 -0.02 -0.04 0.88 0.77 2ckbD1 SER 238 H -0.02 0.19 0.27 -0.55 8.46 8.36 2ckbD1 SER 238 HA -0.04 0.06 0.62 -0.75 4.49 4.38 2ckbD1 SER 238 HB2 -0.00 -0.08 -0.01 -0.04 3.95 3.82 2ckbD1 SER 238 HB3 -0.03 0.60 0.54 -0.04 3.93 5.00 2ckbD1 ALA 239 H -0.01 0.42 0.30 -0.55 8.40 8.57 2ckbD1 ALA 239 HA 0.06 0.22 1.01 -0.75 4.34 4.88 2ckbD1 ALA 239 HB3 0.06 0.00 -0.02 -0.04 1.41 1.41 2ckbD1 GLU 240 H 0.12 0.26 0.27 -0.55 8.60 8.70 2ckbD1 GLU 240 HA 0.11 0.16 1.02 -0.75 4.29 4.82 2ckbD1 GLU 240 HB2 0.18 0.00 -0.07 -0.04 2.09 2.16 2ckbD1 GLU 240 HB3 0.20 -0.05 0.04 -0.04 1.99 2.14 2ckbD1 GLU 240 HG2 0.36 -0.01 -0.21 -0.04 2.34 2.43 2ckbD1 GLU 240 HG3 0.14 0.17 0.18 -0.04 2.34 2.79 2ckbD1 ALA 241 H 0.08 0.92 0.43 -0.55 8.40 9.29 2ckbD1 ALA 241 HA 0.29 0.13 0.75 -0.75 4.34 4.76 2ckbD1 ALA 241 HB3 0.26 -0.00 -0.04 -0.04 1.41 1.58 2ckbD1 TRP 242 H 0.41 0.25 0.18 -0.55 7.97 8.25 2ckbD1 TRP 242 HA 0.44 0.13 0.75 -0.75 4.62 5.19 2ckbD1 TRP 242 HB2 0.14 -0.10 -0.22 -0.04 3.23 3.01 2ckbD1 TRP 242 HB3 0.02 0.06 -0.15 -0.04 3.23 3.12 2ckbD1 TRP 242 HD1 -0.00 -0.11 -0.27 -0.04 7.22 6.79 2ckbD1 TRP 242 HE1 -0.00 0.53 -0.33 -0.04 10.20 10.36 2ckbD1 TRP 242 HE3 0.22 -0.06 -0.15 -0.04 7.59 7.56 2ckbD1 TRP 242 HZ2 -0.05 0.01 0.07 -0.04 7.44 7.44 2ckbD1 TRP 242 HZ3 0.04 -0.04 -0.02 -0.04 7.13 7.07 2ckbD1 TRP 242 HH2 -0.21 -0.04 0.01 -0.04 7.19 6.91 2ckbD1 GLY 243 H 0.48 0.40 0.02 -0.55 8.43 8.78 2ckbD1 GLY 243 HA2 -1.04 -0.01 0.54 -0.51 4.01 2.99 2ckbD1 GLY 243 HA3 -0.12 0.08 0.22 -0.51 4.01 3.67 2ckbD1 ARG 244 H -2.07 0.10 0.19 -0.55 8.46 6.13 2ckbD1 ARG 244 HA -0.21 0.05 0.66 -0.75 4.34 4.08 2ckbD1 ARG 244 HB2 -0.17 -0.00 0.09 -0.04 1.90 1.78 2ckbD1 ARG 244 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.76 2ckbD1 ARG 244 HG2 -0.05 -0.00 -0.06 -0.04 1.67 1.52 2ckbD1 ARG 244 HG3 -0.12 0.12 0.07 -0.04 1.67 1.70 2ckbD1 ARG 244 HD2 0.38 -0.01 0.02 -0.04 3.22 3.57 2ckbD1 ARG 244 HD3 0.13 -0.04 0.01 -0.04 3.22 3.29 2ckbD1 ALA 245 H -0.07 0.04 0.11 -0.55 8.40 7.93 2ckbD1 ALA 245 HA -0.06 0.18 0.30 -0.75 4.34 4.02 2ckbD1 ALA 245 HB3 -0.05 -0.02 0.07 -0.04 1.41 1.38 2ckbD1 ASP 246 H -0.15 0.17 0.02 -0.55 8.40 7.89 2ckbD1 ASP 246 HA -0.21 0.15 0.83 -0.75 4.63 4.64 2ckbD1 ASP 246 HB2 -1.65 0.10 -0.06 -0.04 2.71 1.06 2ckbD1 ASP 246 HB3 -0.37 -0.00 0.19 -0.04 2.70 2.47 2ckbD1 CYS 247 H -0.02 0.18 -0.16 -0.55 8.50 7.95 2ckbD1 CYS 247 HA -0.02 0.08 0.14 -0.75 4.58 4.04 2ckbD1 CYS 247 HB2 -0.04 -0.04 -0.42 -0.04 2.97 2.42 2ckbD1 CYS 247 HB3 -0.02 -0.01 0.03 -0.04 2.97 2.93