============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TYR 30 0.840 -9.936 9.993 23.007 -99.200 -91.000 TYR 32 0.840 -4.290 6.942 27.057 -99.200 -91.000 TRP 35 1.040 4.780 16.956 25.784 -99.200 -91.000 TRP6 35 1.020 5.111 18.485 24.008 -99.200 -91.000 TYR 36 0.840 8.301 9.932 22.961 -99.200 -91.000 HIS 39 0.900 20.025 16.188 24.782 -99.200 -91.000 TYR 49 0.840 3.416 8.080 32.223 -99.200 -91.000 PHE 62 1.000 12.797 18.730 30.681 -99.200 -91.000 TYR 86 0.840 12.946 19.213 24.489 -99.200 -91.000 TYR 87 0.840 10.705 14.918 17.199 -99.200 -91.000 TYR 91 0.840 -6.696 6.691 21.336 -99.200 -91.000 TYR 98 0.840 2.506 6.985 19.497 -99.200 -91.000 PHE 100 1.000 6.823 9.678 17.516 -99.200 -91.000 PHE 118 1.000 41.328 28.642 14.477 -99.200 -91.000 PHE 120 1.000 42.433 24.147 9.396 -99.200 -91.000 PHE 141 1.000 29.064 30.470 14.268 -99.200 -91.000 TYR 142 0.840 23.626 32.547 20.746 -99.200 -91.000 TRP 150 1.040 35.495 29.630 0.647 -99.200 -91.000 TRP6 150 1.020 37.619 29.160 1.608 -99.200 -91.000 TYR 175 0.840 24.082 27.545 17.013 -99.200 -91.000 TYR 188 0.840 45.689 25.190 -4.242 -99.200 -91.000 HIS 191 0.900 43.352 31.761 -9.797 -99.200 -91.000 TYR 194 0.840 43.902 29.594 -3.356 -99.200 -91.000 HIS 200 0.900 28.872 35.959 14.987 -99.200 -91.000 PHE 211 1.000 46.107 28.711 1.772 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3kdmL1 ALA 3 HA 0.01 -0.09 0.14 -0.75 4.34 3.64 3kdmL1 ALA 3 HB3 0.05 0.06 0.10 -0.04 1.41 1.58 3kdmL1 LEU 4 H 0.00 0.27 -0.00 -0.55 8.37 8.09 3kdmL1 LEU 4 HA -0.00 0.11 0.64 -0.75 4.35 4.34 3kdmL1 LEU 4 HB2 -0.03 -0.11 -0.05 -0.04 1.64 1.41 3kdmL1 LEU 4 HB3 -0.03 0.01 -0.17 -0.04 1.64 1.40 3kdmL1 LEU 4 HG -0.06 0.05 -0.23 -0.04 1.64 1.36 3kdmL1 LEU 4 HD13 -0.13 0.00 -0.28 -0.04 0.93 0.48 3kdmL1 LEU 4 HD23 -0.04 -0.00 -0.08 -0.04 0.89 0.73 3kdmL1 THR 5 H 0.02 0.58 0.32 -0.55 8.28 8.66 3kdmL1 THR 5 HA 0.04 0.12 0.48 -0.75 4.39 4.27 3kdmL1 THR 5 HB 0.03 -0.08 0.30 -0.04 4.32 4.54 3kdmL1 THR 5 HG23 0.04 -0.00 -0.16 -0.04 1.22 1.05 3kdmL1 GLN 6 H 0.05 0.25 0.29 -0.55 8.47 8.52 3kdmL1 GLN 6 HA 0.10 0.30 0.84 -0.75 4.36 4.85 3kdmL1 GLN 6 HB2 0.07 0.04 -0.08 -0.04 2.15 2.13 3kdmL1 GLN 6 HB3 0.12 0.16 -0.06 -0.04 2.02 2.20 3kdmL1 GLN 6 HG2 0.13 0.21 0.02 -0.04 2.40 2.73 3kdmL1 GLN 6 HG3 0.06 -0.14 -0.22 -0.04 2.39 2.06 3kdmL1 GLN 6 HE21 0.28 0.28 0.04 -0.04 6.97 7.53 3kdmL1 GLN 6 HE22 0.26 0.15 -0.09 -0.04 7.69 7.97 3kdmL1 PRO 7 HA 0.04 0.02 0.68 -0.51 4.44 4.67 3kdmL1 PRO 7 HB2 0.04 0.09 -0.07 -0.04 2.28 2.30 3kdmL1 PRO 7 HB3 0.04 0.01 0.15 -0.04 2.02 2.18 3kdmL1 PRO 7 HG2 0.05 0.03 0.10 -0.04 2.03 2.18 3kdmL1 PRO 7 HG3 0.05 0.00 0.12 -0.04 2.03 2.16 3kdmL1 PRO 7 HD2 0.11 0.18 0.24 -0.04 3.68 4.17 3kdmL1 PRO 7 HD3 0.09 0.10 0.15 -0.04 3.65 3.95 3kdmL1 ALA 8 H 0.03 0.07 0.22 -0.55 8.40 8.18 3kdmL1 ALA 8 HA 0.03 0.23 0.49 -0.75 4.34 4.34 3kdmL1 ALA 8 HB3 0.03 -0.02 0.15 -0.04 1.41 1.53 3kdmL1 SER 9 H 0.03 0.10 -0.06 -0.55 8.46 7.99 3kdmL1 SER 9 HA 0.05 0.24 0.90 -0.75 4.49 4.92 3kdmL1 SER 9 HB2 0.05 0.01 -0.03 -0.04 3.95 3.94 3kdmL1 SER 9 HB3 0.05 0.05 -0.07 -0.04 3.93 3.92 3kdmL1 VAL 10 H 0.05 0.71 0.28 -0.55 8.24 8.73 3kdmL1 VAL 10 HA 0.02 0.10 0.72 -0.75 4.13 4.22 3kdmL1 VAL 10 HB -0.01 -0.01 -0.01 -0.04 2.12 2.05 3kdmL1 VAL 10 HG13 -0.03 -0.01 -0.15 -0.04 0.97 0.75 3kdmL1 VAL 10 HG23 0.01 0.00 -0.13 -0.04 0.95 0.79 3kdmL1 SER 11 H 0.02 0.20 0.18 -0.55 8.46 8.32 3kdmL1 SER 11 HA 0.04 0.37 1.11 -0.75 4.49 5.26 3kdmL1 SER 11 HB2 0.08 0.08 0.03 -0.04 3.95 4.11 3kdmL1 SER 11 HB3 0.07 -0.08 -0.07 -0.04 3.93 3.81 3kdmL1 GLY 12 H 0.02 0.58 0.36 -0.55 8.43 8.85 3kdmL1 GLY 12 HA2 0.00 0.06 0.48 -0.51 4.01 4.05 3kdmL1 GLY 12 HA3 -0.02 0.05 0.28 -0.51 4.01 3.82 3kdmL1 SER 13 H -0.01 0.11 0.13 -0.55 8.46 8.13 3kdmL1 SER 13 HA -0.03 0.27 0.83 -0.75 4.49 4.81 3kdmL1 SER 13 HB2 -0.02 -0.05 0.02 -0.04 3.95 3.87 3kdmL1 SER 13 HB3 -0.02 0.13 0.06 -0.04 3.93 4.05 3kdmL1 PRO 14 HA -0.04 0.23 0.30 -0.51 4.44 4.43 3kdmL1 PRO 14 HB2 -0.03 -0.03 0.04 -0.04 2.28 2.22 3kdmL1 PRO 14 HB3 -0.03 0.02 0.11 -0.04 2.02 2.08 3kdmL1 PRO 14 HG2 -0.05 0.01 0.08 -0.04 2.03 2.03 3kdmL1 PRO 14 HG3 -0.05 0.02 0.00 -0.04 2.03 1.97 3kdmL1 PRO 14 HD2 -0.04 0.03 0.18 -0.04 3.68 3.81 3kdmL1 PRO 14 HD3 -0.05 0.38 0.26 -0.04 3.65 4.20 3kdmL1 GLY 15 H -0.05 0.37 0.02 -0.55 8.43 8.23 3kdmL1 GLY 15 HA2 -0.04 -0.04 0.34 -0.51 4.01 3.77 3kdmL1 GLY 15 HA3 -0.03 0.15 0.70 -0.51 4.01 4.31 3kdmL1 GLN 16 H -0.04 0.57 -0.36 -0.55 8.47 8.10 3kdmL1 GLN 16 HA -0.04 0.05 0.57 -0.75 4.36 4.19 3kdmL1 GLN 16 HB2 -0.04 0.41 0.12 -0.04 2.15 2.61 3kdmL1 GLN 16 HB3 -0.05 0.02 -0.19 -0.04 2.02 1.76 3kdmL1 GLN 16 HG2 -0.03 0.01 0.12 -0.04 2.40 2.46 3kdmL1 GLN 16 HG3 -0.02 -0.03 0.07 -0.04 2.39 2.36 3kdmL1 GLN 16 HE21 -0.00 0.11 0.12 -0.04 6.97 7.15 3kdmL1 GLN 16 HE22 -0.01 -0.07 0.11 -0.04 7.69 7.68 3kdmL1 SER 17 H -0.06 0.20 0.21 -0.55 8.46 8.27 3kdmL1 SER 17 HA -0.11 0.32 0.84 -0.75 4.49 4.79 3kdmL1 SER 17 HB2 -0.06 -0.06 0.17 -0.04 3.95 3.96 3kdmL1 SER 17 HB3 -0.08 0.04 -0.08 -0.04 3.93 3.76 3kdmL1 ILE 18 H -0.14 0.57 0.19 -0.55 8.25 8.33 3kdmL1 ILE 18 HA -0.07 0.18 0.90 -0.75 4.18 4.43 3kdmL1 ILE 18 HB -0.08 0.02 -0.04 -0.04 1.89 1.75 3kdmL1 ILE 18 HG12 -0.13 -0.00 -0.11 -0.04 1.49 1.21 3kdmL1 ILE 18 HG13 -0.17 -0.05 -0.16 -0.04 1.21 0.79 3kdmL1 ILE 18 HG23 -0.05 -0.01 -0.32 -0.04 0.93 0.50 3kdmL1 ILE 18 HD13 -0.09 0.01 -0.24 -0.04 0.88 0.51 3kdmL1 THR 19 H -0.08 0.21 0.15 -0.55 8.28 8.01 3kdmL1 THR 19 HA -0.17 0.39 1.13 -0.75 4.39 4.99 3kdmL1 THR 19 HB -0.06 -0.06 -0.03 -0.04 4.32 4.14 3kdmL1 THR 19 HG23 -0.09 0.02 -0.30 -0.04 1.22 0.80 3kdmL1 ILE 20 H -0.24 0.75 0.31 -0.55 8.25 8.53 3kdmL1 ILE 20 HA -0.02 0.11 0.84 -0.75 4.18 4.36 3kdmL1 ILE 20 HB -0.38 -0.06 0.12 -0.04 1.89 1.53 3kdmL1 ILE 20 HG12 -0.07 0.03 -0.17 -0.04 1.49 1.24 3kdmL1 ILE 20 HG13 -0.22 -0.05 -0.26 -0.04 1.21 0.64 3kdmL1 ILE 20 HG23 0.23 0.02 -0.13 -0.04 0.93 1.02 3kdmL1 ILE 20 HD13 -0.20 0.01 -0.12 -0.04 0.88 0.52 3kdmL1 SER 21 H 0.08 0.12 0.18 -0.55 8.46 8.29 3kdmL1 SER 21 HA 0.19 0.31 0.94 -0.75 4.49 5.17 3kdmL1 SER 21 HB2 0.10 -0.04 0.02 -0.04 3.95 3.99 3kdmL1 SER 21 HB3 0.06 -0.02 -0.03 -0.04 3.93 3.91 3kdmL1 CYS 22 H 0.19 0.28 0.13 -0.55 8.50 8.55 3kdmL1 CYS 22 HA 0.11 0.26 0.73 -0.75 4.58 4.93 3kdmL1 CYS 22 HB2 0.07 0.03 -0.20 -0.04 2.97 2.83 3kdmL1 CYS 22 HB3 0.19 0.04 0.13 -0.04 2.97 3.29 3kdmL1 THR 23 H 0.05 0.75 0.32 -0.55 8.28 8.86 3kdmL1 THR 23 HA 0.05 0.23 1.11 -0.75 4.39 5.02 3kdmL1 THR 23 HB 0.04 -0.03 0.22 -0.04 4.32 4.50 3kdmL1 THR 23 HG23 0.03 0.02 -0.04 -0.04 1.22 1.18 3kdmL1 GLY 24 H 0.03 0.69 0.35 -0.55 8.43 8.95 3kdmL1 GLY 24 HA2 0.01 0.22 0.95 -0.51 4.01 4.68 3kdmL1 GLY 24 HA3 0.01 -0.15 0.45 -0.51 4.01 3.81 3kdmL1 THR 25 H 0.02 0.04 0.25 -0.55 8.28 8.04 3kdmL1 THR 25 HA 0.02 0.34 1.00 -0.75 4.39 4.99 3kdmL1 THR 25 HB 0.02 -0.00 0.17 -0.04 4.32 4.47 3kdmL1 THR 25 HG23 0.01 0.06 -0.14 -0.04 1.22 1.10 3kdmL1 SER 26 H 0.02 0.26 0.14 -0.55 8.46 8.34 3kdmL1 SER 26 HA 0.02 0.07 0.32 -0.75 4.49 4.15 3kdmL1 SER 26 HB2 0.01 0.10 0.02 -0.04 3.95 4.03 3kdmL1 SER 26 HB3 0.01 0.04 0.09 -0.04 3.93 4.03 3kdmL1 SER 27 H 0.05 0.01 -0.40 -0.55 8.46 7.58 3kdmL1 SER 27 HA 0.23 0.25 0.62 -0.75 4.49 4.84 3kdmL1 SER 27 HB2 0.03 -0.06 0.07 -0.04 3.95 3.95 3kdmL1 SER 27 HB3 0.06 0.06 -0.01 -0.04 3.93 4.00 3kdmL1 ASP 28 H 0.11 0.31 -0.39 -0.55 8.40 7.87 3kdmL1 ASP 28 HA 0.18 0.35 0.85 -0.75 4.63 5.25 3kdmL1 ASP 28 HB2 0.01 0.09 0.09 -0.04 2.71 2.85 3kdmL1 ASP 28 HB3 -0.05 0.08 -0.05 -0.04 2.70 2.64 3kdmL1 VAL 29 H 0.04 0.02 0.16 -0.55 8.24 7.92 3kdmL1 VAL 29 HA 0.08 0.12 0.31 -0.75 4.13 3.89 3kdmL1 VAL 29 HB 0.03 -0.10 0.08 -0.04 2.12 2.09 3kdmL1 VAL 29 HG13 0.05 0.03 -0.24 -0.04 0.97 0.76 3kdmL1 VAL 29 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 3kdmL1 GLY 30 H 0.05 0.23 -0.20 -0.55 8.43 7.97 3kdmL1 GLY 30 HA2 0.02 0.34 0.25 -0.51 4.01 4.10 3kdmL1 GLY 30 HA3 0.02 -0.16 -0.02 -0.51 4.01 3.34 3kdmL1 GLY 31 H 0.06 0.10 -0.33 -0.55 8.43 7.71 3kdmL1 GLY 31 HA2 -0.18 0.14 0.80 -0.51 4.01 4.26 3kdmL1 GLY 31 HA3 -0.30 0.14 0.29 -0.51 4.01 3.63 3kdmL1 TYR 32 H 0.11 0.46 -0.07 -0.55 8.29 8.23 3kdmL1 TYR 32 HA 0.03 0.15 0.81 -0.75 4.56 4.80 3kdmL1 TYR 32 HB2 0.28 0.07 -0.09 -0.04 3.06 3.27 3kdmL1 TYR 32 HB3 0.20 -0.09 -0.03 -0.04 2.98 3.02 3kdmL1 TYR 32 HD2 0.13 0.01 -0.18 -0.04 7.15 7.07 3kdmL1 TYR 32 HE2 0.11 -0.05 -0.05 -0.04 6.85 6.83 3kdmL1 ASN 33 H -0.05 0.18 0.02 -0.55 8.53 8.12 3kdmL1 ASN 33 HA -0.02 0.22 0.67 -0.75 4.76 4.88 3kdmL1 ASN 33 HB2 -0.19 -0.01 0.11 -0.04 2.88 2.75 3kdmL1 ASN 33 HB3 -0.15 0.06 0.15 -0.04 2.79 2.81 3kdmL1 ASN 33 HD21 -0.05 0.02 -0.05 -0.04 7.03 6.91 3kdmL1 ASN 33 HD22 -0.08 -0.01 0.00 -0.04 7.74 7.61 3kdmL1 TYR 34 H 0.17 0.28 -0.53 -0.55 8.29 7.65 3kdmL1 TYR 34 HA 0.08 0.11 0.78 -0.75 4.56 4.78 3kdmL1 TYR 34 HB2 0.13 0.02 0.09 -0.04 3.06 3.26 3kdmL1 TYR 34 HB3 0.11 -0.02 0.18 -0.04 2.98 3.22 3kdmL1 TYR 34 HD2 -0.04 -0.02 -0.02 -0.04 7.15 7.03 3kdmL1 TYR 34 HE2 -0.06 0.02 -0.03 -0.04 6.85 6.74 3kdmL1 VAL 35 H 0.07 0.13 -0.19 -0.55 8.24 7.70 3kdmL1 VAL 35 HA -0.01 0.43 1.09 -0.75 4.13 4.89 3kdmL1 VAL 35 HB 0.06 -0.07 0.09 -0.04 2.12 2.16 3kdmL1 VAL 35 HG13 -0.23 0.03 -0.07 -0.04 0.97 0.65 3kdmL1 VAL 35 HG23 0.04 0.01 0.01 -0.04 0.95 0.96 3kdmL1 SER 36 H -0.09 0.42 0.25 -0.55 8.46 8.50 3kdmL1 SER 36 HA 0.05 0.27 0.81 -0.75 4.49 4.87 3kdmL1 SER 36 HB2 0.10 -0.06 0.00 -0.04 3.95 3.94 3kdmL1 SER 36 HB3 -0.20 0.08 0.08 -0.04 3.93 3.85 3kdmL1 TRP 37 H 0.08 0.56 0.34 -0.55 7.97 8.40 3kdmL1 TRP 37 HA 0.13 0.31 1.05 -0.75 4.62 5.35 3kdmL1 TRP 37 HB2 0.02 -0.05 0.01 -0.04 3.23 3.17 3kdmL1 TRP 37 HB3 0.12 0.05 -0.12 -0.04 3.23 3.24 3kdmL1 TRP 37 HD1 0.03 0.02 -0.32 -0.04 7.22 6.90 3kdmL1 TRP 37 HE1 0.04 0.04 -0.26 -0.04 10.20 9.97 3kdmL1 TRP 37 HE3 0.19 0.05 -0.32 -0.04 7.59 7.46 3kdmL1 TRP 37 HZ2 0.04 0.05 -0.49 -0.04 7.44 7.00 3kdmL1 TRP 37 HZ3 0.09 0.03 -0.26 -0.04 7.13 6.95 3kdmL1 TRP 37 HH2 0.05 0.11 -0.47 -0.04 7.19 6.84 3kdmL1 TYR 38 H 0.56 0.74 0.37 -0.55 8.29 9.41 3kdmL1 TYR 38 HA 0.18 0.26 1.18 -0.75 4.56 5.43 3kdmL1 TYR 38 HB2 0.26 -0.06 0.02 -0.04 3.06 3.24 3kdmL1 TYR 38 HB3 0.13 0.00 -0.06 -0.04 2.98 3.01 3kdmL1 TYR 38 HD2 0.23 0.08 -0.36 -0.04 7.15 7.06 3kdmL1 TYR 38 HE2 0.16 -0.02 -0.21 -0.04 6.85 6.75 3kdmL1 GLN 39 H 0.10 0.58 0.37 -0.55 8.47 8.97 3kdmL1 GLN 39 HA -0.49 0.28 1.03 -0.75 4.36 4.42 3kdmL1 GLN 39 HB2 -0.11 -0.00 -0.01 -0.04 2.15 1.99 3kdmL1 GLN 39 HB3 -0.15 -0.03 0.14 -0.04 2.02 1.94 3kdmL1 GLN 39 HG2 -0.57 -0.05 -0.44 -0.04 2.40 1.30 3kdmL1 GLN 39 HG3 -0.81 0.07 -0.12 -0.04 2.39 1.50 3kdmL1 GLN 39 HE21 0.20 -0.05 -0.07 -0.04 6.97 7.01 3kdmL1 GLN 39 HE22 0.33 0.06 -0.10 -0.04 7.69 7.94 3kdmL1 GLN 40 H -0.34 0.84 0.28 -0.55 8.47 8.71 3kdmL1 GLN 40 HA -0.10 0.19 0.90 -0.75 4.36 4.59 3kdmL1 GLN 40 HB2 0.04 -0.08 -0.15 -0.04 2.15 1.92 3kdmL1 GLN 40 HB3 0.07 -0.06 0.07 -0.04 2.02 2.05 3kdmL1 GLN 40 HG2 0.00 0.10 -0.28 -0.04 2.40 2.18 3kdmL1 GLN 40 HG3 -0.02 0.07 -0.30 -0.04 2.39 2.11 3kdmL1 GLN 40 HE21 -0.09 -0.10 -0.02 -0.04 6.97 6.72 3kdmL1 GLN 40 HE22 -0.04 0.43 0.09 -0.04 7.69 8.13 3kdmL1 HIS 41 H -0.08 0.18 0.02 -0.55 8.41 7.99 3kdmL1 HIS 41 HA -0.02 0.16 0.81 -0.75 4.63 4.83 3kdmL1 HIS 41 HB2 -0.01 -0.05 0.04 -0.04 3.26 3.21 3kdmL1 HIS 41 HB3 -0.00 0.06 0.05 -0.04 3.20 3.27 3kdmL1 HIS 41 HD2 0.00 -0.04 -0.02 -0.04 6.97 6.87 3kdmL1 HIS 41 HE1 0.06 0.31 -0.03 -0.04 7.75 8.05 3kdmL1 PRO 42 HA 0.05 -0.01 0.41 -0.51 4.44 4.37 3kdmL1 PRO 42 HB2 0.04 0.02 0.10 -0.04 2.28 2.40 3kdmL1 PRO 42 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 3kdmL1 PRO 42 HG2 0.06 0.06 0.07 -0.04 2.03 2.18 3kdmL1 PRO 42 HG3 0.07 0.02 0.11 -0.04 2.03 2.18 3kdmL1 PRO 42 HD2 0.15 0.14 0.21 -0.04 3.68 4.14 3kdmL1 PRO 42 HD3 0.12 0.16 0.26 -0.04 3.65 4.15 3kdmL1 GLY 43 H 0.03 0.11 0.19 -0.55 8.43 8.21 3kdmL1 GLY 43 HA2 0.01 -0.02 0.33 -0.51 4.01 3.82 3kdmL1 GLY 43 HA3 0.02 0.02 0.24 -0.51 4.01 3.77 3kdmL1 LYS 44 H 0.04 0.50 -0.26 -0.55 8.42 8.14 3kdmL1 LYS 44 HA 0.02 0.15 0.98 -0.75 4.32 4.72 3kdmL1 LYS 44 HB2 0.07 0.01 -0.02 -0.04 1.87 1.88 3kdmL1 LYS 44 HB3 0.04 -0.06 0.13 -0.04 1.79 1.86 3kdmL1 LYS 44 HG2 0.03 -0.00 -0.16 -0.04 1.46 1.29 3kdmL1 LYS 44 HG3 0.06 0.21 -0.26 -0.04 1.46 1.43 3kdmL1 LYS 44 HD2 0.13 -0.02 -0.02 -0.04 1.69 1.73 3kdmL1 LYS 44 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.64 3kdmL1 LYS 44 HE2 0.01 0.07 -0.06 -0.04 2.99 2.97 3kdmL1 LYS 44 HE3 -0.04 -0.03 -0.02 -0.04 2.99 2.86 3kdmL1 ALA 45 H 0.01 0.07 0.14 -0.55 8.40 8.07 3kdmL1 ALA 45 HA -0.03 0.09 0.64 -0.75 4.34 4.28 3kdmL1 ALA 45 HB3 0.00 -0.01 0.11 -0.04 1.41 1.47 3kdmL1 PRO 46 HA 0.01 0.19 0.53 -0.51 4.44 4.67 3kdmL1 PRO 46 HB2 -0.01 -0.03 -0.15 -0.04 2.28 2.04 3kdmL1 PRO 46 HB3 0.01 -0.01 -0.07 -0.04 2.02 1.92 3kdmL1 PRO 46 HG2 -0.25 0.00 0.01 -0.04 2.03 1.75 3kdmL1 PRO 46 HG3 -0.18 0.05 0.01 -0.04 2.03 1.87 3kdmL1 PRO 46 HD2 -0.07 0.05 0.19 -0.04 3.68 3.81 3kdmL1 PRO 46 HD3 -0.08 0.18 0.21 -0.04 3.65 3.92 3kdmL1 LYS 47 H 0.10 0.49 0.34 -0.55 8.42 8.80 3kdmL1 LYS 47 HA 0.10 0.11 0.82 -0.75 4.32 4.60 3kdmL1 LYS 47 HB2 0.04 0.05 0.00 -0.04 1.87 1.91 3kdmL1 LYS 47 HB3 0.00 0.07 0.16 -0.04 1.79 1.97 3kdmL1 LYS 47 HG2 -0.01 -0.04 -0.46 -0.04 1.46 0.91 3kdmL1 LYS 47 HG3 0.03 0.00 -0.07 -0.04 1.46 1.38 3kdmL1 LYS 47 HD2 0.02 -0.01 -0.04 -0.04 1.69 1.63 3kdmL1 LYS 47 HD3 -0.01 -0.02 -0.05 -0.04 1.68 1.56 3kdmL1 LYS 47 HE2 -0.06 -0.04 -0.07 -0.04 2.99 2.78 3kdmL1 LYS 47 HE3 -0.00 0.09 -0.09 -0.04 2.99 2.94 3kdmL1 LEU 48 H 0.11 0.16 0.10 -0.55 8.37 8.19 3kdmL1 LEU 48 HA -0.15 0.09 0.61 -0.75 4.35 4.15 3kdmL1 LEU 48 HB2 0.12 -0.02 0.04 -0.04 1.64 1.74 3kdmL1 LEU 48 HB3 0.04 -0.00 0.14 -0.04 1.64 1.78 3kdmL1 LEU 48 HG 0.02 0.04 -0.40 -0.04 1.64 1.25 3kdmL1 LEU 48 HD13 -0.35 0.04 -0.04 -0.04 0.93 0.55 3kdmL1 LEU 48 HD23 0.00 -0.02 -0.10 -0.04 0.89 0.73 3kdmL1 MET 49 H -0.04 0.73 0.53 -0.55 8.47 9.15 3kdmL1 MET 49 HA -0.03 0.14 0.81 -0.75 4.52 4.68 3kdmL1 MET 49 HB2 0.08 0.00 -0.08 -0.04 2.15 2.11 3kdmL1 MET 49 HB3 -0.18 -0.01 -0.03 -0.04 2.03 1.77 3kdmL1 MET 49 HG2 0.01 0.02 -0.01 -0.04 2.63 2.61 3kdmL1 MET 49 HG3 -0.10 -0.01 -0.17 -0.04 2.56 2.24 3kdmL1 MET 49 HE3 -0.95 -0.00 -0.04 -0.04 2.10 1.07 3kdmL1 ILE 50 H 0.07 0.26 0.27 -0.55 8.25 8.30 3kdmL1 ILE 50 HA 0.10 0.54 0.88 -0.75 4.18 4.95 3kdmL1 ILE 50 HB 0.41 -0.18 -0.09 -0.04 1.89 1.99 3kdmL1 ILE 50 HG12 0.07 0.00 -0.29 -0.04 1.49 1.23 3kdmL1 ILE 50 HG13 0.09 -0.14 -0.66 -0.04 1.21 0.46 3kdmL1 ILE 50 HG23 0.15 0.02 -0.44 -0.04 0.93 0.62 3kdmL1 ILE 50 HD13 -0.01 -0.03 -0.38 -0.04 0.88 0.42 3kdmL1 TYR 51 H -0.10 0.63 0.24 -0.55 8.29 8.51 3kdmL1 TYR 51 HA 0.05 0.10 0.68 -0.75 4.56 4.63 3kdmL1 TYR 51 HB2 0.07 -0.05 0.07 -0.04 3.06 3.10 3kdmL1 TYR 51 HB3 0.02 0.02 -0.07 -0.04 2.98 2.91 3kdmL1 TYR 51 HD2 0.05 0.02 -0.17 -0.04 7.15 7.00 3kdmL1 TYR 51 HE2 0.03 0.01 -0.27 -0.04 6.85 6.58 3kdmL1 GLY 52 H 0.21 0.10 0.00 -0.55 8.43 8.19 3kdmL1 GLY 52 HA2 -0.01 0.22 0.49 -0.51 4.01 4.20 3kdmL1 GLY 52 HA3 -0.09 0.02 0.42 -0.51 4.01 3.86 3kdmL1 VAL 53 H 0.04 0.57 -0.18 -0.55 8.24 8.13 3kdmL1 VAL 53 HA 0.11 0.02 0.22 -0.75 4.13 3.72 3kdmL1 VAL 53 HB -0.02 0.19 0.15 -0.04 2.12 2.40 3kdmL1 VAL 53 HG13 0.06 0.03 -0.31 -0.04 0.97 0.71 3kdmL1 VAL 53 HG23 0.01 -0.03 -0.19 -0.04 0.95 0.71 3kdmL1 THR 54 H -0.09 0.45 -0.23 -0.55 8.28 7.86 3kdmL1 THR 54 HA -0.00 0.19 0.87 -0.75 4.39 4.70 3kdmL1 THR 54 HB -0.03 -0.02 0.16 -0.04 4.32 4.38 3kdmL1 THR 54 HG23 -0.01 0.09 -0.10 -0.04 1.22 1.15 3kdmL1 ASN 55 H -0.28 0.43 0.05 -0.55 8.53 8.18 3kdmL1 ASN 55 HA -0.17 0.09 0.56 -0.75 4.76 4.49 3kdmL1 ASN 55 HB2 -1.74 0.06 0.10 -0.04 2.88 1.26 3kdmL1 ASN 55 HB3 -0.73 -0.02 -0.10 -0.04 2.79 1.91 3kdmL1 ASN 55 HD21 -0.18 -0.01 0.04 -0.04 7.03 6.84 3kdmL1 ASN 55 HD22 -0.71 -0.06 -0.09 -0.04 7.74 6.84 3kdmL1 ARG 56 H -0.01 0.14 0.19 -0.55 8.46 8.24 3kdmL1 ARG 56 HA 0.09 0.37 1.01 -0.75 4.34 5.06 3kdmL1 ARG 56 HB2 0.05 -0.11 0.17 -0.04 1.90 1.97 3kdmL1 ARG 56 HB3 0.07 0.06 -0.03 -0.04 1.80 1.86 3kdmL1 ARG 56 HG2 0.07 0.13 0.08 -0.04 1.67 1.91 3kdmL1 ARG 56 HG3 0.06 -0.07 -0.06 -0.04 1.67 1.56 3kdmL1 ARG 56 HD2 0.09 0.04 -0.28 -0.04 3.22 3.03 3kdmL1 ARG 56 HD3 0.14 0.21 0.06 -0.04 3.22 3.58 3kdmL1 PRO 57 HA 0.15 -0.06 0.46 -0.51 4.44 4.49 3kdmL1 PRO 57 HB2 0.06 0.06 -0.04 -0.04 2.28 2.32 3kdmL1 PRO 57 HB3 0.04 -0.03 0.04 -0.04 2.02 2.03 3kdmL1 PRO 57 HG2 0.08 0.24 -0.15 -0.04 2.03 2.16 3kdmL1 PRO 57 HG3 0.14 -0.07 -0.10 -0.04 2.03 1.96 3kdmL1 PRO 57 HD2 0.11 0.32 0.01 -0.04 3.68 4.08 3kdmL1 PRO 57 HD3 0.30 0.12 -0.10 -0.04 3.65 3.93 3kdmL1 SER 58 H 0.06 0.04 0.17 -0.55 8.46 8.19 3kdmL1 SER 58 HA 0.05 0.05 0.46 -0.75 4.49 4.29 3kdmL1 SER 58 HB2 0.04 -0.01 0.18 -0.04 3.95 4.11 3kdmL1 SER 58 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 3kdmL1 GLY 59 H 0.04 0.16 0.16 -0.55 8.43 8.24 3kdmL1 GLY 59 HA2 0.04 -0.06 0.32 -0.51 4.01 3.80 3kdmL1 GLY 59 HA3 0.03 0.18 0.73 -0.51 4.01 4.45 3kdmL1 VAL 60 H 0.05 0.59 -0.29 -0.55 8.24 8.03 3kdmL1 VAL 60 HA 0.03 -0.01 0.57 -0.75 4.13 3.97 3kdmL1 VAL 60 HB 0.05 0.08 0.08 -0.04 2.12 2.29 3kdmL1 VAL 60 HG13 -0.01 0.05 -0.03 -0.04 0.97 0.94 3kdmL1 VAL 60 HG23 0.01 0.01 0.02 -0.04 0.95 0.96 3kdmL1 SER 61 H 0.12 0.09 0.20 -0.55 8.46 8.32 3kdmL1 SER 61 HA 0.10 0.03 0.32 -0.75 4.49 4.18 3kdmL1 SER 61 HB2 0.14 0.07 0.14 -0.04 3.95 4.26 3kdmL1 SER 61 HB3 0.33 0.04 0.19 -0.04 3.93 4.44 3kdmL1 ASN 62 H 0.06 0.11 0.18 -0.55 8.53 8.33 3kdmL1 ASN 62 HA 0.07 0.26 0.53 -0.75 4.76 4.86 3kdmL1 ASN 62 HB2 0.02 0.03 0.16 -0.04 2.88 3.04 3kdmL1 ASN 62 HB3 0.03 0.01 0.16 -0.04 2.79 2.95 3kdmL1 ASN 62 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 3kdmL1 ASN 62 HD22 0.01 0.01 0.02 -0.04 7.74 7.75 3kdmL1 ARG 63 H 0.06 -0.07 -0.71 -0.55 8.46 7.19 3kdmL1 ARG 63 HA -0.10 0.06 0.53 -0.75 4.34 4.07 3kdmL1 ARG 63 HB2 -0.15 -0.04 0.00 -0.04 1.90 1.68 3kdmL1 ARG 63 HB3 -0.31 0.13 0.06 -0.04 1.80 1.64 3kdmL1 ARG 63 HG2 -0.07 -0.01 -0.06 -0.04 1.67 1.49 3kdmL1 ARG 63 HG3 -0.02 -0.11 -0.03 -0.04 1.67 1.46 3kdmL1 ARG 63 HD2 -0.11 0.31 -0.01 -0.04 3.22 3.36 3kdmL1 ARG 63 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.06 3kdmL1 PHE 64 H 0.24 0.44 -0.15 -0.55 8.34 8.32 3kdmL1 PHE 64 HA -0.10 0.23 0.94 -0.75 4.62 4.93 3kdmL1 PHE 64 HB2 -0.01 0.12 0.09 -0.04 3.15 3.31 3kdmL1 PHE 64 HB3 -0.06 -0.02 -0.11 -0.04 3.06 2.82 3kdmL1 PHE 64 HD2 -0.06 0.04 -0.05 -0.04 7.28 7.16 3kdmL1 PHE 64 HE2 -0.01 -0.01 -0.07 -0.04 7.38 7.25 3kdmL1 PHE 64 HZ 0.13 0.02 -0.06 -0.04 7.32 7.36 3kdmL1 SER 65 H -0.08 0.67 0.33 -0.55 8.46 8.84 3kdmL1 SER 65 HA 0.00 0.18 0.80 -0.75 4.49 4.72 3kdmL1 SER 65 HB2 -0.03 0.02 0.03 -0.04 3.95 3.92 3kdmL1 SER 65 HB3 -0.03 0.07 -0.08 -0.04 3.93 3.86 3kdmL1 GLY 66 H -0.01 0.21 0.18 -0.55 8.43 8.26 3kdmL1 GLY 66 HA2 -0.09 0.25 1.11 -0.51 4.01 4.78 3kdmL1 GLY 66 HA3 0.07 0.19 0.41 -0.51 4.01 4.17 3kdmL1 SER 67 H 0.10 0.47 0.39 -0.55 8.46 8.88 3kdmL1 SER 67 HA 0.04 0.07 0.45 -0.75 4.49 4.29 3kdmL1 SER 67 HB2 0.01 -0.03 0.15 -0.04 3.95 4.04 3kdmL1 SER 67 HB3 -0.00 0.09 -0.33 -0.04 3.93 3.65 3kdmL1 LYS 68 H 0.03 0.28 0.22 -0.55 8.42 8.41 3kdmL1 LYS 68 HA 0.08 0.14 0.52 -0.75 4.32 4.30 3kdmL1 LYS 68 HB2 0.06 0.06 -0.19 -0.04 1.87 1.75 3kdmL1 LYS 68 HB3 0.09 -0.03 0.04 -0.04 1.79 1.85 3kdmL1 LYS 68 HG2 0.03 -0.10 -0.11 -0.04 1.46 1.25 3kdmL1 LYS 68 HG3 0.02 -0.03 -0.30 -0.04 1.46 1.12 3kdmL1 LYS 68 HD2 0.03 0.14 -0.15 -0.04 1.69 1.68 3kdmL1 LYS 68 HD3 0.04 -0.07 -0.07 -0.04 1.68 1.54 3kdmL1 LYS 68 HE2 -0.00 -0.12 -0.14 -0.04 2.99 2.69 3kdmL1 LYS 68 HE3 -0.00 -0.05 -0.14 -0.04 2.99 2.75 3kdmL1 SER 69 H 0.04 0.81 0.19 -0.55 8.46 8.96 3kdmL1 SER 69 HA 0.01 0.08 0.68 -0.75 4.49 4.50 3kdmL1 SER 69 HB2 0.01 0.06 -0.10 -0.04 3.95 3.89 3kdmL1 SER 69 HB3 0.02 0.00 0.04 -0.04 3.93 3.96 3kdmL1 GLY 70 H 0.01 0.15 0.11 -0.55 8.43 8.15 3kdmL1 GLY 70 HA2 0.00 0.07 0.35 -0.51 4.01 3.93 3kdmL1 GLY 70 HA3 0.01 -0.01 0.44 -0.51 4.01 3.94 3kdmL1 ASN 71 H 0.02 0.13 0.16 -0.55 8.53 8.29 3kdmL1 ASN 71 HA 0.03 0.12 0.38 -0.75 4.76 4.52 3kdmL1 ASN 71 HB2 0.02 -0.06 -0.16 -0.04 2.88 2.64 3kdmL1 ASN 71 HB3 0.02 -0.05 -0.03 -0.04 2.79 2.68 3kdmL1 ASN 71 HD21 0.02 -0.01 0.03 -0.04 7.03 7.03 3kdmL1 ASN 71 HD22 0.02 0.08 0.14 -0.04 7.74 7.94 3kdmL1 THR 72 H 0.04 0.59 -0.47 -0.55 8.28 7.88 3kdmL1 THR 72 HA 0.06 0.28 1.11 -0.75 4.39 5.08 3kdmL1 THR 72 HB 0.05 0.04 0.08 -0.04 4.32 4.45 3kdmL1 THR 72 HG23 0.08 -0.01 -0.21 -0.04 1.22 1.04 3kdmL1 ALA 73 H 0.11 0.45 0.31 -0.55 8.40 8.73 3kdmL1 ALA 73 HA 0.15 0.17 1.13 -0.75 4.34 5.04 3kdmL1 ALA 73 HB3 0.23 -0.00 0.11 -0.04 1.41 1.70 3kdmL1 SER 74 H 0.20 0.67 0.28 -0.55 8.46 9.07 3kdmL1 SER 74 HA 0.16 0.36 1.09 -0.75 4.49 5.34 3kdmL1 SER 74 HB2 0.01 -0.05 -0.10 -0.04 3.95 3.76 3kdmL1 SER 74 HB3 -0.05 0.03 -0.19 -0.04 3.93 3.67 3kdmL1 LEU 75 H -0.65 0.57 0.29 -0.55 8.37 8.03 3kdmL1 LEU 75 HA -0.64 0.29 0.93 -0.75 4.35 4.17 3kdmL1 LEU 75 HB2 -2.92 -0.03 -0.02 -0.04 1.64 -1.37 3kdmL1 LEU 75 HB3 -1.14 -0.07 0.10 -0.04 1.64 0.48 3kdmL1 LEU 75 HG -0.39 0.01 -0.36 -0.04 1.64 0.85 3kdmL1 LEU 75 HD13 -0.31 0.03 -0.20 -0.04 0.93 0.41 3kdmL1 LEU 75 HD23 -0.30 -0.02 -0.17 -0.04 0.89 0.35 3kdmL1 THR 76 H -0.24 0.82 0.28 -0.55 8.28 8.59 3kdmL1 THR 76 HA -0.21 0.26 1.11 -0.75 4.39 4.79 3kdmL1 THR 76 HB -0.13 0.03 0.08 -0.04 4.32 4.26 3kdmL1 THR 76 HG23 -0.12 -0.00 -0.25 -0.04 1.22 0.80 3kdmL1 ILE 77 H -0.25 0.59 0.22 -0.55 8.25 8.26 3kdmL1 ILE 77 HA -0.53 0.28 0.89 -0.75 4.18 4.07 3kdmL1 ILE 77 HB -0.30 -0.10 0.06 -0.04 1.89 1.50 3kdmL1 ILE 77 HG12 -0.44 0.02 -0.16 -0.04 1.49 0.87 3kdmL1 ILE 77 HG13 -0.34 -0.05 -0.26 -0.04 1.21 0.52 3kdmL1 ILE 77 HG23 -0.66 0.01 -0.20 -0.04 0.93 0.04 3kdmL1 ILE 77 HD13 -0.38 -0.00 -0.12 -0.04 0.88 0.33 3kdmL1 SER 78 H -0.30 0.69 0.23 -0.55 8.46 8.54 3kdmL1 SER 78 HA -0.14 0.03 0.85 -0.75 4.49 4.49 3kdmL1 SER 78 HB2 -0.09 -0.06 0.09 -0.04 3.95 3.85 3kdmL1 SER 78 HB3 -0.12 0.04 0.04 -0.04 3.93 3.85 3kdmL1 GLY 79 H -0.09 0.16 0.03 -0.55 8.43 7.98 3kdmL1 GLY 79 HA2 -0.06 0.04 0.29 -0.51 4.01 3.77 3kdmL1 GLY 79 HA3 -0.07 -0.04 0.26 -0.51 4.01 3.65 3kdmL1 LEU 80 H -0.09 0.71 -0.10 -0.55 8.37 8.35 3kdmL1 LEU 80 HA -0.11 0.03 0.16 -0.75 4.35 3.68 3kdmL1 LEU 80 HB2 -0.08 0.06 -0.15 -0.04 1.64 1.44 3kdmL1 LEU 80 HB3 -0.05 -0.07 -0.11 -0.04 1.64 1.37 3kdmL1 LEU 80 HG -0.03 0.08 -0.34 -0.04 1.64 1.32 3kdmL1 LEU 80 HD13 -0.07 -0.01 -0.18 -0.04 0.93 0.63 3kdmL1 LEU 80 HD23 -0.03 -0.01 -0.43 -0.04 0.89 0.39 3kdmL1 GLN 81 H -0.03 0.12 0.14 -0.55 8.47 8.16 3kdmL1 GLN 81 HA -0.02 0.19 0.90 -0.75 4.36 4.68 3kdmL1 GLN 81 HB2 0.04 -0.01 0.07 -0.04 2.15 2.21 3kdmL1 GLN 81 HB3 0.02 -0.12 0.12 -0.04 2.02 2.00 3kdmL1 GLN 81 HG2 -0.01 0.01 0.05 -0.04 2.40 2.42 3kdmL1 GLN 81 HG3 -0.02 0.23 -0.02 -0.04 2.39 2.55 3kdmL1 GLN 81 HE21 0.02 -0.04 0.01 -0.04 6.97 6.92 3kdmL1 GLN 81 HE22 -0.01 0.08 0.01 -0.04 7.69 7.73 3kdmL1 ALA 82 H -0.01 0.19 0.16 -0.55 8.40 8.19 3kdmL1 ALA 82 HA -0.02 0.08 0.46 -0.75 4.34 4.12 3kdmL1 ALA 82 HB3 -0.03 0.01 0.06 -0.04 1.41 1.41 3kdmL1 GLY 83 H 0.02 0.01 -0.13 -0.55 8.43 7.79 3kdmL1 GLY 83 HA2 0.01 0.14 0.42 -0.51 4.01 4.07 3kdmL1 GLY 83 HA3 0.03 -0.02 0.31 -0.51 4.01 3.82 3kdmL1 ASP 84 H 0.10 0.31 -0.80 -0.55 8.40 7.47 3kdmL1 ASP 84 HA 0.33 0.08 0.44 -0.75 4.63 4.73 3kdmL1 ASP 84 HB2 0.08 0.20 -0.01 -0.04 2.71 2.94 3kdmL1 ASP 84 HB3 0.19 -0.02 0.02 -0.04 2.70 2.84 3kdmL1 GLU 85 H 0.14 0.30 -0.39 -0.55 8.60 8.11 3kdmL1 GLU 85 HA 0.17 0.08 0.47 -0.75 4.29 4.26 3kdmL1 GLU 85 HB2 0.08 -0.03 0.14 -0.04 2.09 2.24 3kdmL1 GLU 85 HB3 0.07 0.18 0.14 -0.04 1.99 2.34 3kdmL1 GLU 85 HG2 0.14 0.03 -0.86 -0.04 2.34 1.62 3kdmL1 GLU 85 HG3 0.07 -0.11 -0.08 -0.04 2.34 2.17 3kdmL1 ALA 86 H 0.19 0.31 0.41 -0.55 8.40 8.76 3kdmL1 ALA 86 HA 0.03 0.01 0.57 -0.75 4.34 4.20 3kdmL1 ALA 86 HB3 -0.45 0.06 -0.29 -0.04 1.41 0.70 3kdmL1 ASP 87 H -0.13 0.66 0.36 -0.55 8.40 8.74 3kdmL1 ASP 87 HA -0.02 0.24 0.97 -0.75 4.63 5.06 3kdmL1 ASP 87 HB2 0.02 0.05 0.16 -0.04 2.71 2.89 3kdmL1 ASP 87 HB3 -0.20 -0.02 -0.04 -0.04 2.70 2.40 3kdmL1 TYR 88 H 0.03 0.60 0.38 -0.55 8.29 8.76 3kdmL1 TYR 88 HA 0.15 0.36 1.17 -0.75 4.56 5.48 3kdmL1 TYR 88 HB2 0.10 -0.01 0.11 -0.04 3.06 3.22 3kdmL1 TYR 88 HB3 0.28 -0.03 -0.03 -0.04 2.98 3.16 3kdmL1 TYR 88 HD2 0.08 0.06 -0.16 -0.04 7.15 7.09 3kdmL1 TYR 88 HE2 0.03 0.03 -0.07 -0.04 6.85 6.80 3kdmL1 TYR 89 H 0.48 0.54 0.29 -0.55 8.29 9.06 3kdmL1 TYR 89 HA 0.19 0.06 0.93 -0.75 4.56 4.99 3kdmL1 TYR 89 HB2 0.21 -0.07 0.06 -0.04 3.06 3.23 3kdmL1 TYR 89 HB3 0.19 0.11 0.01 -0.04 2.98 3.25 3kdmL1 TYR 89 HD2 -0.01 0.13 -0.15 -0.04 7.15 7.09 3kdmL1 TYR 89 HE2 -0.07 0.07 -0.17 -0.04 6.85 6.64 3kdmL1 CYS 90 H -0.07 0.06 0.16 -0.55 8.50 8.10 3kdmL1 CYS 90 HA -0.69 0.38 1.14 -0.75 4.58 4.66 3kdmL1 CYS 90 HB2 -1.00 0.06 0.16 -0.04 2.97 2.15 3kdmL1 CYS 90 HB3 -2.63 0.03 0.04 -0.04 2.97 0.37 3kdmL1 SER 91 H -0.30 0.53 0.41 -0.55 8.46 8.55 3kdmL1 SER 91 HA -0.25 0.16 0.60 -0.75 4.49 4.25 3kdmL1 SER 91 HB2 -0.99 0.05 0.05 -0.04 3.95 3.03 3kdmL1 SER 91 HB3 -0.17 0.03 -0.10 -0.04 3.93 3.65 3kdmL1 SER 92 H -0.45 0.58 0.35 -0.55 8.46 8.39 3kdmL1 SER 92 HA -0.01 0.32 0.77 -0.75 4.49 4.81 3kdmL1 SER 92 HB2 -0.06 -0.05 -0.13 -0.04 3.95 3.67 3kdmL1 SER 92 HB3 -0.09 -0.09 -0.04 -0.04 3.93 3.67 3kdmL1 TYR 93 H 0.24 0.27 0.20 -0.55 8.29 8.44 3kdmL1 TYR 93 HA -0.00 0.38 0.77 -0.75 4.56 4.95 3kdmL1 TYR 93 HB2 -0.11 0.01 0.16 -0.04 3.06 3.08 3kdmL1 TYR 93 HB3 0.09 -0.12 0.11 -0.04 2.98 3.01 3kdmL1 TYR 93 HD2 -0.22 -0.01 -0.09 -0.04 7.15 6.79 3kdmL1 TYR 93 HE2 -0.92 -0.03 -0.10 -0.04 6.85 5.76 3kdmL1 THR 94 H -0.70 0.45 -0.02 -0.55 8.28 7.46 3kdmL1 THR 94 HA -0.43 0.29 0.75 -0.75 4.39 4.25 3kdmL1 THR 94 HB -0.17 -0.10 -0.05 -0.04 4.32 3.96 3kdmL1 THR 94 HG23 -0.18 0.00 -0.46 -0.04 1.22 0.55 3kdmL1 SER 95 H -0.29 0.57 0.24 -0.55 8.46 8.43 3kdmL1 SER 95 HA -0.26 0.14 0.58 -0.75 4.49 4.19 3kdmL1 SER 95 HB2 0.07 -0.02 0.17 -0.04 3.95 4.14 3kdmL1 SER 95 HB3 -0.02 0.01 0.10 -0.04 3.93 3.98 3kdmL1 THR 96 H -0.23 0.02 -0.71 -0.55 8.28 6.80 3kdmL1 THR 96 HA -0.05 0.15 0.58 -0.75 4.39 4.32 3kdmL1 THR 96 HB -0.05 -0.06 0.13 -0.04 4.32 4.30 3kdmL1 THR 96 HG23 -0.05 -0.00 -0.08 -0.04 1.22 1.05 3kdmL1 ARG 97 H -0.04 0.08 0.10 -0.55 8.46 8.04 3kdmL1 ARG 97 HA -0.04 0.10 0.40 -0.75 4.34 4.05 3kdmL1 ARG 97 HB2 -0.02 -0.02 0.14 -0.04 1.90 1.95 3kdmL1 ARG 97 HB3 -0.03 -0.04 0.06 -0.04 1.80 1.75 3kdmL1 ARG 97 HG2 -0.02 0.01 -0.05 -0.04 1.67 1.57 3kdmL1 ARG 97 HG3 -0.02 0.03 0.08 -0.04 1.67 1.73 3kdmL1 ARG 97 HD2 -0.01 0.00 0.01 -0.04 3.22 3.18 3kdmL1 ARG 97 HD3 -0.01 -0.00 0.02 -0.04 3.22 3.19 3kdmL1 THR 98 H -0.07 -0.09 -0.33 -0.55 8.28 7.24 3kdmL1 THR 98 HA -0.05 0.10 0.41 -0.75 4.39 4.10 3kdmL1 THR 98 HB -0.11 -0.08 -0.05 -0.04 4.32 4.03 3kdmL1 THR 98 HG23 -0.07 -0.02 -0.13 -0.04 1.22 0.97 3kdmL1 PRO 99 HA -0.13 0.28 0.76 -0.51 4.44 4.85 3kdmL1 PRO 99 HB2 0.01 -0.04 0.06 -0.04 2.28 2.27 3kdmL1 PRO 99 HB3 -0.02 0.06 0.13 -0.04 2.02 2.14 3kdmL1 PRO 99 HG2 0.02 0.01 0.15 -0.04 2.03 2.17 3kdmL1 PRO 99 HG3 -0.01 0.01 0.11 -0.04 2.03 2.10 3kdmL1 PRO 99 HD2 -0.02 0.01 0.28 -0.04 3.68 3.91 3kdmL1 PRO 99 HD3 -0.03 0.40 0.31 -0.04 3.65 4.28 3kdmL1 TYR 100 H -0.01 0.25 -0.01 -0.55 8.29 7.97 3kdmL1 TYR 100 HA -0.12 0.28 0.89 -0.75 4.56 4.86 3kdmL1 TYR 100 HB2 -0.09 0.04 -0.34 -0.04 3.06 2.63 3kdmL1 TYR 100 HB3 -0.12 -0.04 -0.03 -0.04 2.98 2.75 3kdmL1 TYR 100 HD2 -0.18 0.01 -0.15 -0.04 7.15 6.79 3kdmL1 TYR 100 HE2 -0.56 -0.02 -0.16 -0.04 6.85 6.07 3kdmL1 VAL 101 H -0.61 0.60 0.31 -0.55 8.24 7.99 3kdmL1 VAL 101 HA -0.24 0.14 0.67 -0.75 4.13 3.95 3kdmL1 VAL 101 HB -0.12 0.03 -0.11 -0.04 2.12 1.87 3kdmL1 VAL 101 HG13 -0.16 -0.01 -0.13 -0.04 0.97 0.63 3kdmL1 VAL 101 HG23 -0.05 0.07 0.01 -0.04 0.95 0.94 3kdmL1 PHE 102 H 0.01 0.17 0.17 -0.55 8.34 8.14 3kdmL1 PHE 102 HA -0.17 0.16 0.99 -0.75 4.62 4.84 3kdmL1 PHE 102 HB2 -0.08 -0.04 0.11 -0.04 3.15 3.11 3kdmL1 PHE 102 HB3 -0.02 0.22 0.07 -0.04 3.06 3.29 3kdmL1 PHE 102 HD2 -0.04 0.07 -0.03 -0.04 7.28 7.24 3kdmL1 PHE 102 HE2 -0.35 -0.01 -0.10 -0.04 7.38 6.87 3kdmL1 PHE 102 HZ -0.25 -0.01 -0.09 -0.04 7.32 6.93 3kdmL1 GLY 103 H 0.17 0.68 0.28 -0.55 8.43 9.01 3kdmL1 GLY 103 HA2 0.05 0.02 0.77 -0.51 4.01 4.35 3kdmL1 GLY 103 HA3 0.04 -0.07 0.34 -0.51 4.01 3.81 3kdmL1 THR 104 H 0.07 0.47 0.25 -0.55 8.28 8.51 3kdmL1 THR 104 HA 0.12 0.08 0.21 -0.75 4.39 4.05 3kdmL1 THR 104 HB 0.06 -0.01 0.17 -0.04 4.32 4.50 3kdmL1 THR 104 HG23 0.05 0.08 -0.02 -0.04 1.22 1.28 3kdmL1 GLY 105 H 0.06 -0.14 -0.38 -0.55 8.43 7.42 3kdmL1 GLY 105 HA2 -0.46 0.15 0.43 -0.51 4.01 3.62 3kdmL1 GLY 105 HA3 -0.53 0.08 0.50 -0.51 4.01 3.55 3kdmL1 THR 106 H -0.12 0.45 0.36 -0.55 8.28 8.42 3kdmL1 THR 106 HA 0.02 0.44 0.99 -0.75 4.39 5.09 3kdmL1 THR 106 HB 0.15 -0.10 0.07 -0.04 4.32 4.39 3kdmL1 THR 106 HG23 0.06 -0.04 -0.40 -0.04 1.22 0.81 3kdmL1 LYS 107 H 0.04 0.65 0.36 -0.55 8.42 8.92 3kdmL1 LYS 107 HA 0.09 0.20 1.03 -0.75 4.32 4.88 3kdmL1 LYS 107 HB2 0.05 -0.01 0.11 -0.04 1.87 1.97 3kdmL1 LYS 107 HB3 0.06 -0.02 0.22 -0.04 1.79 2.02 3kdmL1 LYS 107 HG2 0.11 0.00 -0.38 -0.04 1.46 1.15 3kdmL1 LYS 107 HG3 0.09 0.02 -0.05 -0.04 1.46 1.48 3kdmL1 LYS 107 HD2 0.09 -0.04 -0.05 -0.04 1.69 1.65 3kdmL1 LYS 107 HD3 0.12 -0.04 -0.05 -0.04 1.68 1.67 3kdmL1 LYS 107 HE2 0.06 0.05 0.01 -0.04 2.99 3.06 3kdmL1 LYS 107 HE3 0.07 -0.03 -0.01 -0.04 2.99 2.98 3kdmL1 VAL 108 H 0.21 0.69 0.40 -0.55 8.24 8.99 3kdmL1 VAL 108 HA 0.08 0.35 1.05 -0.75 4.13 4.86 3kdmL1 VAL 108 HB 0.30 0.03 0.23 -0.04 2.12 2.64 3kdmL1 VAL 108 HG13 0.04 -0.02 -0.24 -0.04 0.97 0.71 3kdmL1 VAL 108 HG23 -0.03 -0.00 -0.10 -0.04 0.95 0.77 3kdmL1 GLU 109 H 0.08 0.51 0.27 -0.55 8.60 8.92 3kdmL1 GLU 109 HA 0.12 0.18 1.03 -0.75 4.29 4.86 3kdmL1 GLU 109 HB2 0.16 -0.01 -0.04 -0.04 2.09 2.17 3kdmL1 GLU 109 HB3 0.13 -0.08 0.01 -0.04 1.99 2.01 3kdmL1 GLU 109 HG2 0.20 0.11 -0.57 -0.04 2.34 2.04 3kdmL1 GLU 109 HG3 0.26 0.02 0.01 -0.04 2.34 2.59 3kdmL1 ILE 110 H 0.05 0.19 0.10 -0.55 8.25 8.05 3kdmL1 ILE 110 HA 0.01 0.19 0.75 -0.75 4.18 4.38 3kdmL1 ILE 110 HB -0.06 -0.01 0.11 -0.04 1.89 1.90 3kdmL1 ILE 110 HG12 0.03 -0.04 -0.02 -0.04 1.49 1.42 3kdmL1 ILE 110 HG13 0.00 0.03 0.06 -0.04 1.21 1.27 3kdmL1 ILE 110 HG23 -0.05 0.03 -0.15 -0.04 0.93 0.72 3kdmL1 ILE 110 HD13 0.02 -0.02 -0.34 -0.04 0.88 0.50 3kdmL1 LYS 111 H 0.01 0.60 0.23 -0.55 8.42 8.71 3kdmL1 LYS 111 HA 0.03 0.06 0.65 -0.75 4.32 4.31 3kdmL1 LYS 111 HB2 0.01 -0.06 -0.19 -0.04 1.87 1.59 3kdmL1 LYS 111 HB3 0.06 0.02 -0.06 -0.04 1.79 1.76 3kdmL1 LYS 111 HG2 0.18 -0.00 -0.06 -0.04 1.46 1.54 3kdmL1 LYS 111 HG3 0.09 0.01 -0.12 -0.04 1.46 1.39 3kdmL1 LYS 111 HD2 0.06 0.01 -0.11 -0.04 1.69 1.61 3kdmL1 LYS 111 HD3 0.07 -0.00 -0.10 -0.04 1.68 1.61 3kdmL1 LYS 111 HE2 0.03 -0.00 -0.33 -0.04 2.99 2.65 3kdmL1 LYS 111 HE3 0.02 -0.08 -0.21 -0.04 2.99 2.68 3kdmL1 ARG 112 H -0.51 0.27 0.16 -0.55 8.46 7.83 3kdmL1 ARG 112 HA -0.14 0.05 0.45 -0.75 4.34 3.95 3kdmL1 ARG 112 HB2 -0.19 -0.08 0.11 -0.04 1.90 1.69 3kdmL1 ARG 112 HB3 -0.26 0.08 -0.16 -0.04 1.80 1.42 3kdmL1 ARG 112 HG2 -0.85 0.09 -0.13 -0.04 1.67 0.74 3kdmL1 ARG 112 HG3 -1.10 -0.03 -0.18 -0.04 1.67 0.32 3kdmL1 ARG 112 HD2 -0.20 0.09 -0.06 -0.04 3.22 3.01 3kdmL1 ARG 112 HD3 -0.21 -0.01 -0.23 -0.04 3.22 2.73 3kdmL1 THR 113 H -0.06 0.10 0.09 -0.55 8.28 7.86 3kdmL1 THR 113 HA 0.06 -0.01 0.42 -0.75 4.39 4.10 3kdmL1 THR 113 HB 0.05 0.10 0.07 -0.04 4.32 4.49 3kdmL1 THR 113 HG23 0.01 -0.01 0.05 -0.04 1.22 1.23 3kdmL1 VAL 114 H 0.12 0.01 0.16 -0.55 8.24 7.98 3kdmL1 VAL 114 HA 0.31 0.24 0.48 -0.75 4.13 4.41 3kdmL1 VAL 114 HB 0.10 -0.06 0.14 -0.04 2.12 2.25 3kdmL1 VAL 114 HG13 0.14 0.02 -0.16 -0.04 0.97 0.93 3kdmL1 VAL 114 HG23 0.09 -0.00 0.07 -0.04 0.95 1.07 3kdmL1 ALA 115 H 0.31 0.60 0.34 -0.55 8.40 9.10 3kdmL1 ALA 115 HA 0.12 0.06 0.77 -0.75 4.34 4.53 3kdmL1 ALA 115 HB3 0.12 0.02 0.02 -0.04 1.41 1.53 3kdmL1 ALA 116 H 0.09 0.14 0.09 -0.55 8.40 8.17 3kdmL1 ALA 116 HA 0.07 -0.05 0.40 -0.75 4.34 4.01 3kdmL1 ALA 116 HB3 0.05 0.07 -0.07 -0.04 1.41 1.41 3kdmL1 PRO 117 HA 0.09 0.29 0.31 -0.51 4.44 4.63 3kdmL1 PRO 117 HB2 -0.11 -0.03 -0.22 -0.04 2.28 1.87 3kdmL1 PRO 117 HB3 -0.07 -0.04 -0.13 -0.04 2.02 1.74 3kdmL1 PRO 117 HG2 -0.26 -0.01 -0.08 -0.04 2.03 1.64 3kdmL1 PRO 117 HG3 -0.74 0.07 -0.05 -0.04 2.03 1.28 3kdmL1 PRO 117 HD2 -0.11 0.06 0.06 -0.04 3.68 3.65 3kdmL1 PRO 117 HD3 -0.81 0.07 0.13 -0.04 3.65 3.00 3kdmL1 SER 118 H 0.07 0.53 0.25 -0.55 8.46 8.76 3kdmL1 SER 118 HA -0.13 0.13 0.83 -0.75 4.49 4.57 3kdmL1 SER 118 HB2 -0.14 -0.01 0.05 -0.04 3.95 3.80 3kdmL1 SER 118 HB3 0.01 0.05 0.10 -0.04 3.93 4.05 3kdmL1 VAL 119 H -0.37 0.19 0.11 -0.55 8.24 7.62 3kdmL1 VAL 119 HA -0.09 0.38 0.99 -0.75 4.13 4.65 3kdmL1 VAL 119 HB -0.20 -0.02 -0.00 -0.04 2.12 1.86 3kdmL1 VAL 119 HG13 -0.13 -0.00 -0.20 -0.04 0.97 0.60 3kdmL1 VAL 119 HG23 -0.12 0.02 -0.24 -0.04 0.95 0.57 3kdmL1 PHE 120 H 0.10 0.60 0.38 -0.55 8.34 8.87 3kdmL1 PHE 120 HA -0.13 0.16 0.92 -0.75 4.62 4.82 3kdmL1 PHE 120 HB2 -0.11 -0.07 0.02 -0.04 3.15 2.94 3kdmL1 PHE 120 HB3 -0.43 0.05 0.01 -0.04 3.06 2.65 3kdmL1 PHE 120 HD2 -0.01 0.02 -0.09 -0.04 7.28 7.16 3kdmL1 PHE 120 HE2 0.03 -0.00 -0.11 -0.04 7.38 7.25 3kdmL1 PHE 120 HZ 0.03 -0.01 -0.08 -0.04 7.32 7.22 3kdmL1 ILE 121 H -0.10 0.22 0.17 -0.55 8.25 7.99 3kdmL1 ILE 121 HA 0.07 0.30 1.11 -0.75 4.18 4.91 3kdmL1 ILE 121 HB 0.07 -0.02 -0.10 -0.04 1.89 1.80 3kdmL1 ILE 121 HG12 0.58 0.00 -0.28 -0.04 1.49 1.75 3kdmL1 ILE 121 HG13 0.48 0.09 -0.06 -0.04 1.21 1.68 3kdmL1 ILE 121 HG23 0.21 -0.02 -0.24 -0.04 0.93 0.84 3kdmL1 ILE 121 HD13 0.42 -0.03 -0.23 -0.04 0.88 1.00 3kdmL1 PHE 122 H 0.32 0.69 0.31 -0.55 8.34 9.11 3kdmL1 PHE 122 HA 0.01 0.20 0.96 -0.75 4.62 5.04 3kdmL1 PHE 122 HB2 0.08 -0.11 0.13 -0.04 3.15 3.22 3kdmL1 PHE 122 HB3 0.00 0.09 0.01 -0.04 3.06 3.12 3kdmL1 PHE 122 HD2 0.06 0.03 -0.09 -0.04 7.28 7.25 3kdmL1 PHE 122 HE2 0.01 -0.02 -0.10 -0.04 7.38 7.23 3kdmL1 PHE 122 HZ -0.15 -0.01 -0.09 -0.04 7.32 7.02 3kdmL1 PRO 123 HA -0.05 0.06 0.53 -0.51 4.44 4.47 3kdmL1 PRO 123 HB2 -0.26 0.15 -0.03 -0.04 2.28 2.10 3kdmL1 PRO 123 HB3 -0.78 -0.01 0.10 -0.04 2.02 1.28 3kdmL1 PRO 123 HG2 -0.39 0.03 0.08 -0.04 2.03 1.71 3kdmL1 PRO 123 HG3 -1.37 0.01 0.04 -0.04 2.03 0.67 3kdmL1 PRO 123 HD2 -0.05 0.08 0.17 -0.04 3.68 3.84 3kdmL1 PRO 123 HD3 -0.17 0.20 0.23 -0.04 3.65 3.87 3kdmL1 PRO 124 HA -0.11 0.13 0.71 -0.51 4.44 4.66 3kdmL1 PRO 124 HB2 -0.29 0.02 0.06 -0.04 2.28 2.03 3kdmL1 PRO 124 HB3 -0.30 -0.08 0.15 -0.04 2.02 1.75 3kdmL1 PRO 124 HG2 -0.41 0.01 0.02 -0.04 2.03 1.61 3kdmL1 PRO 124 HG3 -1.31 0.02 -0.01 -0.04 2.03 0.69 3kdmL1 PRO 124 HD2 0.04 0.04 0.21 -0.04 3.68 3.93 3kdmL1 PRO 124 HD3 -0.11 0.12 0.05 -0.04 3.65 3.67 3kdmL1 SER 125 H -0.09 0.05 0.20 -0.55 8.46 8.08 3kdmL1 SER 125 HA -0.06 0.20 0.49 -0.75 4.49 4.37 3kdmL1 SER 125 HB2 -0.04 -0.06 0.14 -0.04 3.95 3.94 3kdmL1 SER 125 HB3 -0.05 0.14 0.12 -0.04 3.93 4.10 3kdmL1 ASP 126 H -0.03 0.19 0.17 -0.55 8.40 8.18 3kdmL1 ASP 126 HA -0.03 0.13 0.54 -0.75 4.63 4.52 3kdmL1 ASP 126 HB2 -0.02 -0.03 0.18 -0.04 2.71 2.81 3kdmL1 ASP 126 HB3 -0.01 0.05 -0.05 -0.04 2.70 2.64 3kdmL1 GLU 127 H -0.03 0.08 -0.07 -0.55 8.60 8.04 3kdmL1 GLU 127 HA -0.02 0.09 0.40 -0.75 4.29 4.01 3kdmL1 GLU 127 HB2 -0.03 -0.02 0.12 -0.04 2.09 2.12 3kdmL1 GLU 127 HB3 -0.04 -0.03 0.03 -0.04 1.99 1.91 3kdmL1 GLU 127 HG2 -0.03 0.04 -0.06 -0.04 2.34 2.25 3kdmL1 GLU 127 HG3 -0.02 0.02 0.04 -0.04 2.34 2.33 3kdmL1 GLN 128 H -0.05 0.03 -0.34 -0.55 8.47 7.56 3kdmL1 GLN 128 HA -0.05 0.08 0.31 -0.75 4.36 3.95 3kdmL1 GLN 128 HB2 -0.06 -0.04 0.10 -0.04 2.15 2.11 3kdmL1 GLN 128 HB3 -0.09 0.00 0.17 -0.04 2.02 2.06 3kdmL1 GLN 128 HG2 -0.09 0.35 -0.19 -0.04 2.40 2.43 3kdmL1 GLN 128 HG3 -0.06 -0.03 0.03 -0.04 2.39 2.29 3kdmL1 GLN 128 HE21 -0.07 0.00 -0.16 -0.04 6.97 6.70 3kdmL1 GLN 128 HE22 -0.06 0.03 -0.16 -0.04 7.69 7.46 3kdmL1 LEU 129 H -0.07 0.43 -0.08 -0.55 8.37 8.10 3kdmL1 LEU 129 HA -0.08 0.07 0.36 -0.75 4.35 3.95 3kdmL1 LEU 129 HB2 -0.03 0.12 0.11 -0.04 1.64 1.80 3kdmL1 LEU 129 HB3 -0.02 -0.06 0.03 -0.04 1.64 1.55 3kdmL1 LEU 129 HG -0.15 0.14 -0.01 -0.04 1.64 1.59 3kdmL1 LEU 129 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 3kdmL1 LEU 129 HD23 -0.29 0.00 -0.08 -0.04 0.89 0.48 3kdmL1 LYS 130 H -0.03 0.37 -0.47 -0.55 8.42 7.74 3kdmL1 LYS 130 HA -0.01 -0.00 0.27 -0.75 4.32 3.82 3kdmL1 LYS 130 HB2 -0.02 0.10 0.02 -0.04 1.87 1.93 3kdmL1 LYS 130 HB3 -0.01 -0.06 0.13 -0.04 1.79 1.81 3kdmL1 LYS 130 HG2 -0.01 -0.07 0.02 -0.04 1.46 1.37 3kdmL1 LYS 130 HG3 -0.02 0.20 0.08 -0.04 1.46 1.68 3kdmL1 LYS 130 HD2 -0.02 0.08 0.07 -0.04 1.69 1.78 3kdmL1 LYS 130 HD3 -0.01 -0.05 0.02 -0.04 1.68 1.61 3kdmL1 LYS 130 HE2 -0.01 -0.03 -0.03 -0.04 2.99 2.89 3kdmL1 LYS 130 HE3 -0.01 0.01 -0.14 -0.04 2.99 2.81 3kdmL1 SER 131 H -0.03 0.58 -0.61 -0.55 8.46 7.86 3kdmL1 SER 131 HA -0.02 0.11 0.64 -0.75 4.49 4.47 3kdmL1 SER 131 HB2 -0.02 -0.06 0.13 -0.04 3.95 3.96 3kdmL1 SER 131 HB3 -0.03 -0.01 0.09 -0.04 3.93 3.94 3kdmL1 GLY 132 H -0.02 0.63 -0.03 -0.55 8.43 8.46 3kdmL1 GLY 132 HA2 -0.00 -0.04 0.37 -0.51 4.01 3.83 3kdmL1 GLY 132 HA3 -0.01 0.13 0.51 -0.51 4.01 4.13 3kdmL1 THR 133 H -0.04 0.28 -0.14 -0.55 8.28 7.83 3kdmL1 THR 133 HA -0.03 0.08 0.87 -0.75 4.39 4.56 3kdmL1 THR 133 HB -0.04 -0.00 -0.09 -0.04 4.32 4.15 3kdmL1 THR 133 HG23 -0.05 -0.02 -0.31 -0.04 1.22 0.80 3kdmL1 ALA 134 H -0.08 1.14 0.26 -0.55 8.40 9.17 3kdmL1 ALA 134 HA -0.21 0.10 0.88 -0.75 4.34 4.35 3kdmL1 ALA 134 HB3 -0.46 0.00 -0.05 -0.04 1.41 0.87 3kdmL1 SER 135 H -0.15 0.13 0.14 -0.55 8.46 8.03 3kdmL1 SER 135 HA -0.12 0.40 0.98 -0.75 4.49 4.99 3kdmL1 SER 135 HB2 -0.06 -0.07 0.08 -0.04 3.95 3.85 3kdmL1 SER 135 HB3 -0.04 0.03 -0.09 -0.04 3.93 3.79 3kdmL1 VAL 136 H -0.18 0.64 0.28 -0.55 8.24 8.42 3kdmL1 VAL 136 HA 0.09 0.28 0.82 -0.75 4.13 4.56 3kdmL1 VAL 136 HB -0.50 -0.08 0.08 -0.04 2.12 1.58 3kdmL1 VAL 136 HG13 0.45 0.01 -0.11 -0.04 0.97 1.27 3kdmL1 VAL 136 HG23 -0.08 0.01 -0.17 -0.04 0.95 0.67 3kdmL1 VAL 137 H 0.33 0.53 0.24 -0.55 8.24 8.79 3kdmL1 VAL 137 HA 0.38 0.29 1.13 -0.75 4.13 5.17 3kdmL1 VAL 137 HB 0.32 -0.01 0.05 -0.04 2.12 2.43 3kdmL1 VAL 137 HG13 0.25 -0.01 -0.20 -0.04 0.97 0.98 3kdmL1 VAL 137 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.75 3kdmL1 CYS 138 H 0.54 0.81 0.40 -0.55 8.50 9.71 3kdmL1 CYS 138 HA 0.21 0.31 1.07 -0.75 4.58 5.42 3kdmL1 CYS 138 HB2 -0.35 -0.03 -0.03 -0.04 2.97 2.51 3kdmL1 CYS 138 HB3 -0.02 -0.06 0.13 -0.04 2.97 2.98 3kdmL1 LEU 139 H 0.21 0.73 0.32 -0.55 8.37 9.08 3kdmL1 LEU 139 HA 0.21 0.24 0.96 -0.75 4.35 5.00 3kdmL1 LEU 139 HB2 0.38 -0.02 -0.03 -0.04 1.64 1.93 3kdmL1 LEU 139 HB3 0.42 -0.03 0.15 -0.04 1.64 2.14 3kdmL1 LEU 139 HG 0.36 0.00 -0.27 -0.04 1.64 1.69 3kdmL1 LEU 139 HD13 0.17 0.02 -0.10 -0.04 0.93 0.98 3kdmL1 LEU 139 HD23 0.09 -0.01 -0.09 -0.04 0.89 0.85 3kdmL1 LEU 140 H 0.16 0.77 0.33 -0.55 8.37 9.08 3kdmL1 LEU 140 HA 0.07 0.18 0.80 -0.75 4.35 4.64 3kdmL1 LEU 140 HB2 0.14 -0.08 0.21 -0.04 1.64 1.88 3kdmL1 LEU 140 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.51 3kdmL1 LEU 140 HG -0.13 0.02 -0.10 -0.04 1.64 1.38 3kdmL1 LEU 140 HD13 -0.04 -0.02 -0.33 -0.04 0.93 0.50 3kdmL1 LEU 140 HD23 -0.29 0.01 -0.14 -0.04 0.89 0.43 3kdmL1 ASN 141 H 0.18 0.92 0.23 -0.55 8.53 9.31 3kdmL1 ASN 141 HA 0.20 0.06 0.98 -0.75 4.76 5.25 3kdmL1 ASN 141 HB2 0.33 0.02 -0.03 -0.04 2.88 3.16 3kdmL1 ASN 141 HB3 0.24 -0.00 0.05 -0.04 2.79 3.04 3kdmL1 ASN 141 HD21 0.07 -0.03 -0.05 -0.04 7.03 6.98 3kdmL1 ASN 141 HD22 0.14 0.02 -0.07 -0.04 7.74 7.79 3kdmL1 ASN 142 H 0.05 0.07 0.20 -0.55 8.53 8.31 3kdmL1 ASN 142 HA -0.06 0.04 0.31 -0.75 4.76 4.29 3kdmL1 ASN 142 HB2 0.06 0.08 -0.14 -0.04 2.88 2.84 3kdmL1 ASN 142 HB3 0.02 0.01 0.10 -0.04 2.79 2.89 3kdmL1 ASN 142 HD21 0.02 -0.03 -0.04 -0.04 7.03 6.94 3kdmL1 ASN 142 HD22 0.03 0.04 -0.04 -0.04 7.74 7.73 3kdmL1 PHE 143 H -0.34 0.41 0.07 -0.55 8.34 7.92 3kdmL1 PHE 143 HA -0.02 0.39 0.77 -0.75 4.62 5.01 3kdmL1 PHE 143 HB2 -0.62 0.04 0.02 -0.04 3.15 2.55 3kdmL1 PHE 143 HB3 -0.26 -0.11 -0.21 -0.04 3.06 2.44 3kdmL1 PHE 143 HD2 0.04 0.10 -0.36 -0.04 7.28 7.03 3kdmL1 PHE 143 HE2 0.02 0.10 -0.15 -0.04 7.38 7.30 3kdmL1 PHE 143 HZ 0.03 -0.03 -0.23 -0.04 7.32 7.05 3kdmL1 TYR 144 H 0.35 0.57 0.29 -0.55 8.29 8.96 3kdmL1 TYR 144 HA 0.34 0.00 0.31 -0.75 4.56 4.46 3kdmL1 TYR 144 HB2 0.06 0.09 -0.07 -0.04 3.06 3.11 3kdmL1 TYR 144 HB3 0.11 0.09 0.01 -0.04 2.98 3.15 3kdmL1 TYR 144 HD2 0.12 0.06 -0.18 -0.04 7.15 7.11 3kdmL1 TYR 144 HE2 0.14 0.01 0.02 -0.04 6.85 6.98 3kdmL1 PRO 145 HA -1.69 0.13 0.32 -0.51 4.44 2.69 3kdmL1 PRO 145 HB2 -0.24 -0.12 0.06 -0.04 2.28 1.94 3kdmL1 PRO 145 HB3 -0.42 0.07 0.11 -0.04 2.02 1.75 3kdmL1 PRO 145 HG2 -0.16 0.06 -0.02 -0.04 2.03 1.87 3kdmL1 PRO 145 HG3 -0.15 0.03 0.08 -0.04 2.03 1.96 3kdmL1 PRO 145 HD2 -0.06 0.05 0.37 -0.04 3.68 4.00 3kdmL1 PRO 145 HD3 -0.03 0.10 0.25 -0.04 3.65 3.92 3kdmL1 ARG 146 H -0.24 0.12 0.09 -0.55 8.46 7.88 3kdmL1 ARG 146 HA -0.20 0.11 0.21 -0.75 4.34 3.71 3kdmL1 ARG 146 HB2 -0.64 0.02 0.09 -0.04 1.90 1.32 3kdmL1 ARG 146 HB3 -0.24 -0.03 0.04 -0.04 1.80 1.53 3kdmL1 ARG 146 HG2 -0.26 -0.01 -0.11 -0.04 1.67 1.24 3kdmL1 ARG 146 HG3 -1.13 0.03 0.00 -0.04 1.67 0.53 3kdmL1 ARG 146 HD2 -0.48 0.01 -0.02 -0.04 3.22 2.68 3kdmL1 ARG 146 HD3 -0.20 -0.02 -0.05 -0.04 3.22 2.91 3kdmL1 GLU 147 H -0.07 -0.03 -0.20 -0.55 8.60 7.76 3kdmL1 GLU 147 HA -0.03 0.01 0.35 -0.75 4.29 3.87 3kdmL1 GLU 147 HB2 -0.07 -0.05 0.07 -0.04 2.09 2.00 3kdmL1 GLU 147 HB3 -0.09 -0.03 0.02 -0.04 1.99 1.85 3kdmL1 GLU 147 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 3kdmL1 GLU 147 HG3 -0.05 -0.02 -0.03 -0.04 2.34 2.19 3kdmL1 ALA 148 H -0.03 0.22 0.27 -0.55 8.40 8.31 3kdmL1 ALA 148 HA -0.07 0.18 0.65 -0.75 4.34 4.35 3kdmL1 ALA 148 HB3 -0.35 0.02 -0.04 -0.04 1.41 0.99 3kdmL1 LYS 149 H -0.09 0.58 0.31 -0.55 8.42 8.67 3kdmL1 LYS 149 HA -0.05 0.16 0.57 -0.75 4.32 4.24 3kdmL1 LYS 149 HB2 -0.06 -0.04 0.08 -0.04 1.87 1.81 3kdmL1 LYS 149 HB3 -0.05 0.00 0.04 -0.04 1.79 1.75 3kdmL1 LYS 149 HG2 -0.05 -0.05 -0.40 -0.04 1.46 0.92 3kdmL1 LYS 149 HG3 -0.04 -0.02 -0.06 -0.04 1.46 1.30 3kdmL1 LYS 149 HD2 -0.02 -0.04 0.04 -0.04 1.69 1.63 3kdmL1 LYS 149 HD3 -0.03 0.13 0.23 -0.04 1.68 1.97 3kdmL1 LYS 149 HE2 -0.03 -0.04 -0.04 -0.04 2.99 2.85 3kdmL1 LYS 149 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.93 3kdmL1 VAL 150 H -0.06 0.25 0.08 -0.55 8.24 7.97 3kdmL1 VAL 150 HA -0.15 0.36 0.81 -0.75 4.13 4.39 3kdmL1 VAL 150 HB -0.15 0.03 -0.13 -0.04 2.12 1.83 3kdmL1 VAL 150 HG13 -0.03 -0.01 -0.08 -0.04 0.97 0.80 3kdmL1 VAL 150 HG23 -0.36 -0.01 -0.23 -0.04 0.95 0.31 3kdmL1 GLN 151 H -0.18 0.48 0.25 -0.55 8.47 8.47 3kdmL1 GLN 151 HA -0.01 0.19 0.82 -0.75 4.36 4.60 3kdmL1 GLN 151 HB2 -0.04 -0.00 0.02 -0.04 2.15 2.08 3kdmL1 GLN 151 HB3 0.02 0.01 0.16 -0.04 2.02 2.18 3kdmL1 GLN 151 HG2 0.00 0.25 -0.12 -0.04 2.40 2.50 3kdmL1 GLN 151 HG3 -0.03 -0.07 -0.30 -0.04 2.39 1.94 3kdmL1 GLN 151 HE21 0.02 -0.02 0.03 -0.04 6.97 6.96 3kdmL1 GLN 151 HE22 0.04 0.02 0.06 -0.04 7.69 7.77 3kdmL1 TRP 152 H 0.21 0.19 0.20 -0.55 7.97 8.03 3kdmL1 TRP 152 HA -0.00 0.34 1.02 -0.75 4.62 5.23 3kdmL1 TRP 152 HB2 0.01 -0.06 0.07 -0.04 3.23 3.21 3kdmL1 TRP 152 HB3 0.02 0.03 -0.07 -0.04 3.23 3.17 3kdmL1 TRP 152 HD1 0.03 -0.02 -0.20 -0.04 7.22 6.99 3kdmL1 TRP 152 HE1 0.05 -0.06 -0.36 -0.04 10.20 9.80 3kdmL1 TRP 152 HE3 0.07 0.07 -0.11 -0.04 7.59 7.58 3kdmL1 TRP 152 HZ2 0.10 0.15 -0.14 -0.04 7.44 7.51 3kdmL1 TRP 152 HZ3 0.15 -0.03 -0.33 -0.04 7.13 6.88 3kdmL1 TRP 152 HH2 0.16 0.01 -0.57 -0.04 7.19 6.74 3kdmL1 LYS 153 H 0.18 0.67 0.27 -0.55 8.42 8.99 3kdmL1 LYS 153 HA 0.03 0.32 0.62 -0.75 4.32 4.54 3kdmL1 LYS 153 HB2 -0.02 -0.04 -0.05 -0.04 1.87 1.71 3kdmL1 LYS 153 HB3 -0.04 -0.08 -0.35 -0.04 1.79 1.28 3kdmL1 LYS 153 HG2 0.01 0.11 -0.47 -0.04 1.46 1.06 3kdmL1 LYS 153 HG3 -0.02 -0.01 -0.42 -0.04 1.46 0.97 3kdmL1 LYS 153 HD2 -0.04 -0.00 -0.19 -0.04 1.69 1.42 3kdmL1 LYS 153 HD3 -0.03 -0.02 -0.20 -0.04 1.68 1.39 3kdmL1 LYS 153 HE2 -0.02 -0.06 -0.20 -0.04 2.99 2.68 3kdmL1 LYS 153 HE3 -0.02 -0.02 -0.11 -0.04 2.99 2.80 3kdmL1 VAL 154 H -0.10 0.61 0.09 -0.55 8.24 8.30 3kdmL1 VAL 154 HA -0.42 0.33 1.10 -0.75 4.13 4.39 3kdmL1 VAL 154 HB -0.32 0.04 0.11 -0.04 2.12 1.91 3kdmL1 VAL 154 HG13 -0.78 0.02 -0.14 -0.04 0.97 0.04 3kdmL1 VAL 154 HG23 -0.10 -0.01 -0.16 -0.04 0.95 0.64 3kdmL1 ASP 155 H -0.34 0.62 0.26 -0.55 8.40 8.38 3kdmL1 ASP 155 HA -0.13 -0.05 0.38 -0.75 4.63 4.08 3kdmL1 ASP 155 HB2 -0.14 0.22 0.05 -0.04 2.71 2.80 3kdmL1 ASP 155 HB3 -0.04 0.03 0.31 -0.04 2.70 2.97 3kdmL1 ASN 156 H -0.12 0.08 -0.48 -0.55 8.53 7.46 3kdmL1 ASN 156 HA -0.06 -0.02 0.11 -0.75 4.76 4.03 3kdmL1 ASN 156 HB2 -0.05 0.16 -0.49 -0.04 2.88 2.47 3kdmL1 ASN 156 HB3 -0.04 0.02 0.11 -0.04 2.79 2.84 3kdmL1 ASN 156 HD21 -0.03 -0.00 -0.04 -0.04 7.03 6.91 3kdmL1 ASN 156 HD22 -0.03 0.00 0.06 -0.04 7.74 7.73 3kdmL1 ALA 157 H -0.10 0.39 -0.51 -0.55 8.40 7.63 3kdmL1 ALA 157 HA -0.04 0.13 0.79 -0.75 4.34 4.47 3kdmL1 ALA 157 HB3 -0.06 0.04 0.03 -0.04 1.41 1.38 3kdmL1 LEU 158 H -0.02 0.14 0.14 -0.55 8.37 8.09 3kdmL1 LEU 158 HA 0.02 0.17 0.48 -0.75 4.35 4.27 3kdmL1 LEU 158 HB2 -0.00 -0.01 0.08 -0.04 1.64 1.67 3kdmL1 LEU 158 HB3 0.00 -0.04 0.11 -0.04 1.64 1.67 3kdmL1 LEU 158 HG 0.03 0.15 -0.37 -0.04 1.64 1.42 3kdmL1 LEU 158 HD13 0.03 0.03 0.04 -0.04 0.93 1.00 3kdmL1 LEU 158 HD23 0.01 -0.02 -0.05 -0.04 0.89 0.79 3kdmL1 GLN 159 H 0.09 0.59 0.39 -0.55 8.47 8.99 3kdmL1 GLN 159 HA 0.02 0.12 0.61 -0.75 4.36 4.36 3kdmL1 GLN 159 HB2 0.18 -0.11 0.09 -0.04 2.15 2.27 3kdmL1 GLN 159 HB3 0.04 -0.02 -0.03 -0.04 2.02 1.98 3kdmL1 GLN 159 HG2 0.07 0.10 -0.15 -0.04 2.40 2.39 3kdmL1 GLN 159 HG3 0.08 -0.06 -0.17 -0.04 2.39 2.20 3kdmL1 GLN 159 HE21 -0.10 -0.02 -0.06 -0.04 6.97 6.76 3kdmL1 GLN 159 HE22 -0.05 0.56 -0.11 -0.04 7.69 8.05 3kdmL1 SER 160 H 0.02 0.26 0.22 -0.55 8.46 8.42 3kdmL1 SER 160 HA 0.04 0.14 0.93 -0.75 4.49 4.85 3kdmL1 SER 160 HB2 0.02 0.06 -0.01 -0.04 3.95 3.97 3kdmL1 SER 160 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 3kdmL1 GLY 161 H 0.04 0.18 0.16 -0.55 8.43 8.26 3kdmL1 GLY 161 HA2 0.03 0.05 0.39 -0.51 4.01 3.97 3kdmL1 GLY 161 HA3 0.02 0.08 0.22 -0.51 4.01 3.82 3kdmL1 ASN 162 H 0.02 0.02 -0.42 -0.55 8.53 7.60 3kdmL1 ASN 162 HA -0.01 0.30 1.13 -0.75 4.76 5.43 3kdmL1 ASN 162 HB2 -0.06 0.10 0.30 -0.04 2.88 3.17 3kdmL1 ASN 162 HB3 -0.02 0.05 0.08 -0.04 2.79 2.86 3kdmL1 ASN 162 HD21 -0.03 -0.06 -0.04 -0.04 7.03 6.86 3kdmL1 ASN 162 HD22 -0.03 0.05 -0.00 -0.04 7.74 7.72 3kdmL1 SER 163 H 0.03 0.15 -0.07 -0.55 8.46 8.02 3kdmL1 SER 163 HA -0.02 0.49 1.13 -0.75 4.49 5.34 3kdmL1 SER 163 HB2 0.27 0.02 -0.10 -0.04 3.95 4.10 3kdmL1 SER 163 HB3 0.07 -0.04 -0.25 -0.04 3.93 3.68 3kdmL1 GLN 164 H 0.08 0.49 0.35 -0.55 8.47 8.84 3kdmL1 GLN 164 HA 0.07 0.14 0.69 -0.75 4.36 4.50 3kdmL1 GLN 164 HB2 0.05 -0.03 0.03 -0.04 2.15 2.16 3kdmL1 GLN 164 HB3 0.05 0.06 0.05 -0.04 2.02 2.14 3kdmL1 GLN 164 HG2 0.03 0.07 0.05 -0.04 2.40 2.51 3kdmL1 GLN 164 HG3 0.03 -0.04 -0.35 -0.04 2.39 1.99 3kdmL1 GLN 164 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.92 3kdmL1 GLN 164 HE22 0.02 0.01 0.02 -0.04 7.69 7.70 3kdmL1 GLU 165 H 0.07 0.19 0.20 -0.55 8.60 8.52 3kdmL1 GLU 165 HA 0.11 0.41 1.12 -0.75 4.29 5.18 3kdmL1 GLU 165 HB2 0.07 -0.04 0.11 -0.04 2.09 2.18 3kdmL1 GLU 165 HB3 0.08 0.04 0.03 -0.04 1.99 2.10 3kdmL1 GLU 165 HG2 0.07 0.00 -0.05 -0.04 2.34 2.32 3kdmL1 GLU 165 HG3 0.12 0.07 -0.01 -0.04 2.34 2.47 3kdmL1 SER 166 H 0.10 0.54 0.37 -0.55 8.46 8.93 3kdmL1 SER 166 HA 0.07 0.14 0.65 -0.75 4.49 4.59 3kdmL1 SER 166 HB2 0.06 0.04 -0.02 -0.04 3.95 3.98 3kdmL1 SER 166 HB3 0.07 -0.07 0.07 -0.04 3.93 3.96 3kdmL1 VAL 167 H 0.07 0.21 0.17 -0.55 8.24 8.14 3kdmL1 VAL 167 HA 0.13 0.29 1.17 -0.75 4.13 4.95 3kdmL1 VAL 167 HB 0.07 -0.04 0.06 -0.04 2.12 2.17 3kdmL1 VAL 167 HG13 0.11 0.13 0.03 -0.04 0.97 1.19 3kdmL1 VAL 167 HG23 0.11 -0.02 -0.10 -0.04 0.95 0.89 3kdmL1 THR 168 H 0.11 0.40 0.31 -0.55 8.28 8.55 3kdmL1 THR 168 HA 0.07 0.06 0.63 -0.75 4.39 4.39 3kdmL1 THR 168 HB 0.03 0.07 0.13 -0.04 4.32 4.52 3kdmL1 THR 168 HG23 0.05 0.00 -0.00 -0.04 1.22 1.22 3kdmL1 GLU 169 H 0.06 0.06 0.14 -0.55 8.60 8.32 3kdmL1 GLU 169 HA 0.15 0.08 0.63 -0.75 4.29 4.40 3kdmL1 GLU 169 HB2 0.05 -0.05 0.11 -0.04 2.09 2.16 3kdmL1 GLU 169 HB3 0.06 0.13 0.01 -0.04 1.99 2.14 3kdmL1 GLU 169 HG2 0.07 -0.01 0.06 -0.04 2.34 2.42 3kdmL1 GLU 169 HG3 0.06 -0.02 0.07 -0.04 2.34 2.41 3kdmL1 GLN 170 H 0.09 0.07 0.08 -0.55 8.47 8.17 3kdmL1 GLN 170 HA -0.60 0.19 0.29 -0.75 4.36 3.48 3kdmL1 GLN 170 HB2 -0.08 -0.05 0.10 -0.04 2.15 2.08 3kdmL1 GLN 170 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.98 3kdmL1 GLN 170 HG2 -0.21 0.03 -0.14 -0.04 2.40 2.04 3kdmL1 GLN 170 HG3 -0.66 0.10 -0.21 -0.04 2.39 1.57 3kdmL1 GLN 170 HE21 0.05 0.37 0.17 -0.04 6.97 7.53 3kdmL1 GLN 170 HE22 -0.12 0.50 0.16 -0.04 7.69 8.20 3kdmL1 ASP 171 H -0.25 0.62 0.23 -0.55 8.40 8.45 3kdmL1 ASP 171 HA -0.07 0.09 0.45 -0.75 4.63 4.33 3kdmL1 ASP 171 HB2 -0.10 0.19 0.14 -0.04 2.71 2.89 3kdmL1 ASP 171 HB3 -0.11 -0.32 0.14 -0.04 2.70 2.37 3kdmL1 SER 172 H -0.06 0.13 0.19 -0.55 8.46 8.18 3kdmL1 SER 172 HA -0.04 0.26 0.32 -0.75 4.49 4.27 3kdmL1 SER 172 HB2 -0.08 0.00 0.06 -0.04 3.95 3.89 3kdmL1 SER 172 HB3 -0.09 0.10 0.14 -0.04 3.93 4.03 3kdmL1 LYS 173 H -0.05 -0.07 -0.23 -0.55 8.42 7.51 3kdmL1 LYS 173 HA -0.04 0.26 1.01 -0.75 4.32 4.80 3kdmL1 LYS 173 HB2 -0.03 -0.06 0.07 -0.04 1.87 1.81 3kdmL1 LYS 173 HB3 -0.03 0.05 -0.03 -0.04 1.79 1.74 3kdmL1 LYS 173 HG2 -0.02 0.03 0.02 -0.04 1.46 1.45 3kdmL1 LYS 173 HG3 -0.03 -0.01 -0.16 -0.04 1.46 1.21 3kdmL1 LYS 173 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.59 3kdmL1 LYS 173 HD3 -0.02 0.01 -0.01 -0.04 1.68 1.61 3kdmL1 LYS 173 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 3kdmL1 LYS 173 HE3 -0.02 0.01 -0.02 -0.04 2.99 2.91 3kdmL1 ASP 174 H -0.06 -0.04 0.00 -0.55 8.40 7.76 3kdmL1 ASP 174 HA -0.06 0.31 0.95 -0.75 4.63 5.08 3kdmL1 ASP 174 HB2 -0.04 0.09 0.11 -0.04 2.71 2.83 3kdmL1 ASP 174 HB3 -0.03 -0.00 -0.01 -0.04 2.70 2.61 3kdmL1 SER 175 H -0.10 0.18 -0.19 -0.55 8.46 7.80 3kdmL1 SER 175 HA -0.16 0.18 0.26 -0.75 4.49 4.01 3kdmL1 SER 175 HB2 -0.20 0.16 -0.23 -0.04 3.95 3.64 3kdmL1 SER 175 HB3 -0.21 0.07 0.08 -0.04 3.93 3.82 3kdmL1 THR 176 H -0.15 -0.16 -0.34 -0.55 8.28 7.09 3kdmL1 THR 176 HA -0.08 0.33 0.79 -0.75 4.39 4.68 3kdmL1 THR 176 HB -0.08 0.10 -0.13 -0.04 4.32 4.16 3kdmL1 THR 176 HG23 -0.01 0.07 -0.25 -0.04 1.22 0.98 3kdmL1 TYR 177 H -0.27 0.76 0.27 -0.55 8.29 8.50 3kdmL1 TYR 177 HA -0.19 0.19 0.84 -0.75 4.56 4.64 3kdmL1 TYR 177 HB2 -1.08 0.04 -0.05 -0.04 3.06 1.93 3kdmL1 TYR 177 HB3 -0.31 0.04 0.05 -0.04 2.98 2.72 3kdmL1 TYR 177 HD2 -0.06 0.21 -0.13 -0.04 7.15 7.13 3kdmL1 TYR 177 HE2 0.10 -0.07 -0.03 -0.04 6.85 6.81 3kdmL1 SER 178 H -0.00 0.20 0.25 -0.55 8.46 8.36 3kdmL1 SER 178 HA 0.11 0.29 0.84 -0.75 4.49 4.98 3kdmL1 SER 178 HB2 0.06 -0.04 0.09 -0.04 3.95 4.02 3kdmL1 SER 178 HB3 0.13 0.10 0.15 -0.04 3.93 4.26 3kdmL1 LEU 179 H 0.32 0.68 0.39 -0.55 8.37 9.22 3kdmL1 LEU 179 HA 0.18 0.30 1.17 -0.75 4.35 5.25 3kdmL1 LEU 179 HB2 0.39 0.02 -0.14 -0.04 1.64 1.87 3kdmL1 LEU 179 HB3 0.18 -0.08 0.04 -0.04 1.64 1.74 3kdmL1 LEU 179 HG 0.12 0.14 -0.13 -0.04 1.64 1.72 3kdmL1 LEU 179 HD13 0.13 0.01 -0.20 -0.04 0.93 0.83 3kdmL1 LEU 179 HD23 0.02 -0.02 -0.18 -0.04 0.89 0.67 3kdmL1 SER 180 H 0.13 0.69 0.41 -0.55 8.46 9.14 3kdmL1 SER 180 HA 0.16 0.31 1.15 -0.75 4.49 5.35 3kdmL1 SER 180 HB2 0.14 0.02 0.01 -0.04 3.95 4.08 3kdmL1 SER 180 HB3 0.11 -0.03 0.04 -0.04 3.93 4.02 3kdmL1 SER 181 H 0.22 0.78 0.36 -0.55 8.46 9.27 3kdmL1 SER 181 HA 0.22 0.26 0.95 -0.75 4.49 5.17 3kdmL1 SER 181 HB2 0.11 0.00 -0.09 -0.04 3.95 3.93 3kdmL1 SER 181 HB3 0.23 -0.07 0.11 -0.04 3.93 4.16 3kdmL1 THR 182 H 0.21 0.73 0.29 -0.55 8.28 8.96 3kdmL1 THR 182 HA 0.18 0.27 1.19 -0.75 4.39 5.28 3kdmL1 THR 182 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 3kdmL1 THR 182 HG23 -0.01 -0.00 -0.24 -0.04 1.22 0.93 3kdmL1 LEU 183 H -0.30 0.85 0.37 -0.55 8.37 8.75 3kdmL1 LEU 183 HA -0.39 0.27 0.90 -0.75 4.35 4.38 3kdmL1 LEU 183 HB2 -2.47 -0.05 -0.05 -0.04 1.64 -0.96 3kdmL1 LEU 183 HB3 -1.08 -0.06 0.16 -0.04 1.64 0.62 3kdmL1 LEU 183 HG -0.36 0.04 -0.31 -0.04 1.64 0.97 3kdmL1 LEU 183 HD13 -0.41 0.06 -0.12 -0.04 0.93 0.42 3kdmL1 LEU 183 HD23 -0.43 -0.02 -0.14 -0.04 0.89 0.26 3kdmL1 THR 184 H -0.15 0.68 0.34 -0.55 8.28 8.61 3kdmL1 THR 184 HA -0.10 0.28 1.10 -0.75 4.39 4.92 3kdmL1 THR 184 HB -0.05 0.01 0.14 -0.04 4.32 4.39 3kdmL1 THR 184 HG23 -0.04 -0.02 -0.13 -0.04 1.22 0.99 3kdmL1 LEU 185 H -0.07 0.74 0.33 -0.55 8.37 8.83 3kdmL1 LEU 185 HA 0.01 0.14 0.80 -0.75 4.35 4.55 3kdmL1 LEU 185 HB2 0.09 -0.02 -0.04 -0.04 1.64 1.63 3kdmL1 LEU 185 HB3 0.12 -0.02 -0.02 -0.04 1.64 1.68 3kdmL1 LEU 185 HG 0.01 -0.03 -0.34 -0.04 1.64 1.25 3kdmL1 LEU 185 HD13 0.32 -0.00 -0.19 -0.04 0.93 1.01 3kdmL1 LEU 185 HD23 0.02 0.05 -0.05 -0.04 0.89 0.88 3kdmL1 SER 186 H 0.03 0.14 0.14 -0.55 8.46 8.23 3kdmL1 SER 186 HA 0.01 0.29 0.76 -0.75 4.49 4.79 3kdmL1 SER 186 HB2 0.03 0.08 0.22 -0.04 3.95 4.23 3kdmL1 SER 186 HB3 0.02 0.10 0.20 -0.04 3.93 4.22 3kdmL1 LYS 187 H 0.02 0.49 -0.15 -0.55 8.42 8.23 3kdmL1 LYS 187 HA 0.07 0.10 0.33 -0.75 4.32 4.06 3kdmL1 LYS 187 HB2 -0.00 0.03 -0.03 -0.04 1.87 1.83 3kdmL1 LYS 187 HB3 0.03 -0.02 0.08 -0.04 1.79 1.84 3kdmL1 LYS 187 HG2 0.08 -0.02 -0.24 -0.04 1.46 1.24 3kdmL1 LYS 187 HG3 0.07 -0.01 -0.02 -0.04 1.46 1.46 3kdmL1 LYS 187 HD2 0.01 0.23 -0.01 -0.04 1.69 1.88 3kdmL1 LYS 187 HD3 0.02 -0.01 -0.03 -0.04 1.68 1.62 3kdmL1 LYS 187 HE2 0.04 -0.01 -0.08 -0.04 2.99 2.90 3kdmL1 LYS 187 HE3 0.06 -0.02 -0.07 -0.04 2.99 2.92 3kdmL1 ALA 188 H 0.05 0.12 -0.14 -0.55 8.40 7.89 3kdmL1 ALA 188 HA 0.05 0.10 0.26 -0.75 4.34 3.99 3kdmL1 ALA 188 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 3kdmL1 ASP 189 H 0.07 0.01 -0.22 -0.55 8.40 7.72 3kdmL1 ASP 189 HA 0.07 0.09 0.42 -0.75 4.63 4.45 3kdmL1 ASP 189 HB2 0.11 -0.04 0.07 -0.04 2.71 2.82 3kdmL1 ASP 189 HB3 0.15 0.06 0.01 -0.04 2.70 2.88 3kdmL1 TYR 190 H 0.22 0.48 -0.46 -0.55 8.29 7.98 3kdmL1 TYR 190 HA 0.23 -0.02 0.28 -0.75 4.56 4.30 3kdmL1 TYR 190 HB2 0.01 -0.03 -0.03 -0.04 3.06 2.96 3kdmL1 TYR 190 HB3 0.02 0.09 0.16 -0.04 2.98 3.21 3kdmL1 TYR 190 HD2 -0.13 -0.00 -0.13 -0.04 7.15 6.84 3kdmL1 TYR 190 HE2 -0.38 -0.03 -0.07 -0.04 6.85 6.32 3kdmL1 GLU 191 H 0.14 0.61 -0.09 -0.55 8.60 8.71 3kdmL1 GLU 191 HA -0.07 0.06 0.44 -0.75 4.29 3.97 3kdmL1 GLU 191 HB2 0.05 0.05 0.06 -0.04 2.09 2.20 3kdmL1 GLU 191 HB3 0.03 -0.05 0.06 -0.04 1.99 1.99 3kdmL1 GLU 191 HG2 0.22 0.11 0.00 -0.04 2.34 2.63 3kdmL1 GLU 191 HG3 0.09 -0.08 -0.07 -0.04 2.34 2.24 3kdmL1 LYS 192 H -0.04 0.32 -0.40 -0.55 8.42 7.75 3kdmL1 LYS 192 HA -0.12 0.13 0.71 -0.75 4.32 4.29 3kdmL1 LYS 192 HB2 -0.18 -0.06 0.15 -0.04 1.87 1.73 3kdmL1 LYS 192 HB3 -0.10 -0.01 0.05 -0.04 1.79 1.69 3kdmL1 LYS 192 HG2 -0.16 0.13 0.09 -0.04 1.46 1.47 3kdmL1 LYS 192 HG3 -0.68 -0.02 0.03 -0.04 1.46 0.75 3kdmL1 LYS 192 HD2 -0.11 -0.03 0.02 -0.04 1.69 1.54 3kdmL1 LYS 192 HD3 -0.06 -0.04 -0.05 -0.04 1.68 1.50 3kdmL1 LYS 192 HE2 -0.04 0.03 0.01 -0.04 2.99 2.94 3kdmL1 LYS 192 HE3 -0.02 -0.03 0.00 -0.04 2.99 2.90 3kdmL1 HIS 193 H -0.04 0.46 -0.52 -0.55 8.41 7.76 3kdmL1 HIS 193 HA -0.06 0.06 0.58 -0.75 4.63 4.45 3kdmL1 HIS 193 HB2 -0.06 0.09 -0.12 -0.04 3.26 3.13 3kdmL1 HIS 193 HB3 -0.24 -0.21 -0.01 -0.04 3.20 2.70 3kdmL1 HIS 193 HD2 0.04 0.25 -0.12 -0.04 6.97 7.08 3kdmL1 HIS 193 HE1 -0.03 -0.05 0.01 -0.04 7.75 7.63 3kdmL1 LYS 194 H -0.02 -0.00 0.16 -0.55 8.42 8.01 3kdmL1 LYS 194 HA 0.06 0.31 0.87 -0.75 4.32 4.80 3kdmL1 LYS 194 HB2 0.00 0.04 0.00 -0.04 1.87 1.87 3kdmL1 LYS 194 HB3 -0.02 -0.09 0.15 -0.04 1.79 1.79 3kdmL1 LYS 194 HG2 0.04 0.18 0.04 -0.04 1.46 1.67 3kdmL1 LYS 194 HG3 0.01 0.01 -0.03 -0.04 1.46 1.42 3kdmL1 LYS 194 HD2 0.00 -0.03 -0.13 -0.04 1.69 1.50 3kdmL1 LYS 194 HD3 0.04 -0.16 -0.26 -0.04 1.68 1.26 3kdmL1 LYS 194 HE2 0.06 -0.02 -0.17 -0.04 2.99 2.81 3kdmL1 LYS 194 HE3 0.03 0.06 -0.08 -0.04 2.99 2.97 3kdmL1 VAL 195 H -0.14 0.02 0.23 -0.55 8.24 7.80 3kdmL1 VAL 195 HA -0.09 0.28 0.99 -0.75 4.13 4.56 3kdmL1 VAL 195 HB -0.13 -0.15 0.15 -0.04 2.12 1.95 3kdmL1 VAL 195 HG13 -0.09 0.02 -0.27 -0.04 0.97 0.59 3kdmL1 VAL 195 HG23 -0.04 0.01 -0.04 -0.04 0.95 0.84 3kdmL1 TYR 196 H -0.25 0.77 0.42 -0.55 8.29 8.68 3kdmL1 TYR 196 HA -0.08 0.19 1.00 -0.75 4.56 4.91 3kdmL1 TYR 196 HB2 -1.38 -0.01 0.12 -0.04 3.06 1.75 3kdmL1 TYR 196 HB3 -0.16 0.00 -0.03 -0.04 2.98 2.75 3kdmL1 TYR 196 HD2 -0.16 0.03 -0.16 -0.04 7.15 6.83 3kdmL1 TYR 196 HE2 -0.12 0.11 -0.22 -0.04 6.85 6.58 3kdmL1 ALA 197 H 0.15 0.48 0.30 -0.55 8.40 8.78 3kdmL1 ALA 197 HA 0.02 0.31 1.18 -0.75 4.34 5.10 3kdmL1 ALA 197 HB3 -0.04 -0.02 -0.14 -0.04 1.41 1.16 3kdmL1 CYS 198 H -0.15 0.75 0.34 -0.55 8.50 8.89 3kdmL1 CYS 198 HA -0.77 0.21 0.85 -0.75 4.58 4.11 3kdmL1 CYS 198 HB2 -0.94 -0.02 -0.03 -0.04 2.97 1.95 3kdmL1 CYS 198 HB3 -0.32 -0.01 0.14 -0.04 2.97 2.74 3kdmL1 GLU 199 H -0.29 0.53 0.21 -0.55 8.60 8.50 3kdmL1 GLU 199 HA -0.14 0.30 1.07 -0.75 4.29 4.76 3kdmL1 GLU 199 HB2 -0.11 -0.05 -0.11 -0.04 2.09 1.78 3kdmL1 GLU 199 HB3 -0.11 -0.07 0.05 -0.04 1.99 1.82 3kdmL1 GLU 199 HG2 -0.08 0.01 -0.29 -0.04 2.34 1.93 3kdmL1 GLU 199 HG3 -0.08 0.06 -0.23 -0.04 2.34 2.04 3kdmL1 VAL 200 H -0.12 0.83 0.36 -0.55 8.24 8.75 3kdmL1 VAL 200 HA -0.14 0.27 1.01 -0.75 4.13 4.52 3kdmL1 VAL 200 HB -0.14 0.00 -0.04 -0.04 2.12 1.90 3kdmL1 VAL 200 HG13 -0.17 0.01 -0.19 -0.04 0.97 0.58 3kdmL1 VAL 200 HG23 -0.12 -0.01 0.09 -0.04 0.95 0.86 3kdmL1 THR 201 H -0.09 0.67 0.34 -0.55 8.28 8.65 3kdmL1 THR 201 HA -0.05 0.16 0.82 -0.75 4.39 4.57 3kdmL1 THR 201 HB -0.05 0.03 -0.03 -0.04 4.32 4.23 3kdmL1 THR 201 HG23 -0.06 0.00 -0.20 -0.04 1.22 0.93 3kdmL1 HIS 202 H -0.00 0.37 0.05 -0.55 8.41 8.28 3kdmL1 HIS 202 HA -0.10 0.12 0.66 -0.75 4.63 4.56 3kdmL1 HIS 202 HB2 -0.19 0.06 -0.26 -0.04 3.26 2.84 3kdmL1 HIS 202 HB3 -0.08 -0.02 -0.08 -0.04 3.20 2.97 3kdmL1 HIS 202 HD2 -0.25 0.21 0.12 -0.04 6.97 7.00 3kdmL1 HIS 202 HE1 0.12 0.21 -0.20 -0.04 7.75 7.84 3kdmL1 GLN 203 H -0.64 0.22 0.08 -0.55 8.47 7.59 3kdmL1 GLN 203 HA -0.15 0.07 0.37 -0.75 4.36 3.90 3kdmL1 GLN 203 HB2 -0.49 0.03 0.15 -0.04 2.15 1.80 3kdmL1 GLN 203 HB3 -0.26 0.04 0.03 -0.04 2.02 1.79 3kdmL1 GLN 203 HG2 -0.08 0.01 -0.03 -0.04 2.40 2.27 3kdmL1 GLN 203 HG3 -0.12 -0.01 0.06 -0.04 2.39 2.27 3kdmL1 GLN 203 HE21 -0.04 -0.02 0.03 -0.04 6.97 6.90 3kdmL1 GLN 203 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 3kdmL1 GLY 204 H 0.16 0.10 -0.29 -0.55 8.43 7.86 3kdmL1 GLY 204 HA2 0.08 0.06 0.31 -0.51 4.01 3.95 3kdmL1 GLY 204 HA3 0.21 -0.04 0.15 -0.51 4.01 3.82 3kdmL1 LEU 205 H 0.05 0.63 -0.54 -0.55 8.37 7.97 3kdmL1 LEU 205 HA 0.02 0.07 0.91 -0.75 4.35 4.60 3kdmL1 LEU 205 HB2 0.02 0.01 0.04 -0.04 1.64 1.66 3kdmL1 LEU 205 HB3 -0.01 0.08 -0.05 -0.04 1.64 1.62 3kdmL1 LEU 205 HG 0.06 -0.14 -0.25 -0.04 1.64 1.27 3kdmL1 LEU 205 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.77 3kdmL1 LEU 205 HD23 -0.02 0.04 -0.04 -0.04 0.89 0.84 3kdmL1 SER 206 H -0.00 0.09 0.11 -0.55 8.46 8.11 3kdmL1 SER 206 HA -0.01 0.04 0.29 -0.75 4.49 4.06 3kdmL1 SER 206 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.03 3kdmL1 SER 206 HB3 -0.01 0.00 0.02 -0.04 3.93 3.90 3kdmL1 SER 207 H -0.02 0.07 -0.00 -0.55 8.46 7.96 3kdmL1 SER 207 HA -0.03 0.18 0.69 -0.75 4.49 4.57 3kdmL1 SER 207 HB2 -0.03 0.08 -0.01 -0.04 3.95 3.95 3kdmL1 SER 207 HB3 -0.03 -0.01 0.14 -0.04 3.93 3.99 3kdmL1 PRO 208 HA -0.05 0.30 0.62 -0.51 4.44 4.80 3kdmL1 PRO 208 HB2 -0.05 -0.05 -0.07 -0.04 2.28 2.07 3kdmL1 PRO 208 HB3 -0.06 0.02 -0.10 -0.04 2.02 1.84 3kdmL1 PRO 208 HG2 -0.04 -0.00 0.01 -0.04 2.03 1.96 3kdmL1 PRO 208 HG3 -0.05 0.03 -0.02 -0.04 2.03 1.95 3kdmL1 PRO 208 HD2 -0.03 0.06 0.19 -0.04 3.68 3.86 3kdmL1 PRO 208 HD3 -0.04 0.14 0.07 -0.04 3.65 3.79 3kdmL1 VAL 209 H -0.07 0.42 0.34 -0.55 8.24 8.38 3kdmL1 VAL 209 HA -0.06 0.14 0.87 -0.75 4.13 4.33 3kdmL1 VAL 209 HB -0.08 -0.02 0.18 -0.04 2.12 2.16 3kdmL1 VAL 209 HG13 -0.11 -0.01 -0.18 -0.04 0.97 0.63 3kdmL1 VAL 209 HG23 -0.06 0.02 0.04 -0.04 0.95 0.92 3kdmL1 THR 210 H -0.06 0.20 0.10 -0.55 8.28 7.96 3kdmL1 THR 210 HA -0.11 0.35 1.06 -0.75 4.39 4.94 3kdmL1 THR 210 HB -0.05 -0.02 -0.01 -0.04 4.32 4.20 3kdmL1 THR 210 HG23 -0.07 -0.02 -0.27 -0.04 1.22 0.82 3kdmL1 LYS 211 H -0.11 0.61 0.27 -0.55 8.42 8.64 3kdmL1 LYS 211 HA -0.04 0.16 0.65 -0.75 4.32 4.33 3kdmL1 LYS 211 HB2 -0.07 -0.05 -0.00 -0.04 1.87 1.70 3kdmL1 LYS 211 HB3 -0.03 0.01 0.05 -0.04 1.79 1.78 3kdmL1 LYS 211 HG2 -0.13 -0.05 -0.36 -0.04 1.46 0.88 3kdmL1 LYS 211 HG3 -0.16 0.07 -0.30 -0.04 1.46 1.04 3kdmL1 LYS 211 HD2 -0.08 -0.04 0.11 -0.04 1.69 1.64 3kdmL1 LYS 211 HD3 -0.08 0.21 0.23 -0.04 1.68 2.00 3kdmL1 LYS 211 HE2 -0.17 -0.07 -0.03 -0.04 2.99 2.68 3kdmL1 LYS 211 HE3 -0.21 0.08 0.10 -0.04 2.99 2.92 3kdmL1 SER 212 H 0.03 0.26 0.18 -0.55 8.46 8.38 3kdmL1 SER 212 HA 0.06 0.23 0.91 -0.75 4.49 4.94 3kdmL1 SER 212 HB2 -0.05 0.17 -0.00 -0.04 3.95 4.03 3kdmL1 SER 212 HB3 -0.03 -0.11 -0.21 -0.04 3.93 3.54 3kdmL1 PHE 213 H -0.26 0.53 0.40 -0.55 8.34 8.46 3kdmL1 PHE 213 HA 0.07 0.12 0.50 -0.75 4.62 4.55 3kdmL1 PHE 213 HB2 0.09 0.01 0.14 -0.04 3.15 3.35 3kdmL1 PHE 213 HB3 0.08 0.08 0.01 -0.04 3.06 3.19 3kdmL1 PHE 213 HD2 0.14 0.04 -0.41 -0.04 7.28 7.00 3kdmL1 PHE 213 HE2 0.16 0.01 -0.21 -0.04 7.38 7.30 3kdmL1 PHE 213 HZ 0.01 0.01 -0.03 -0.04 7.32 7.27 3kdmL1 ASN 214 H 0.25 0.15 0.14 -0.55 8.53 8.52 3kdmL1 ASN 214 HA 0.08 0.25 0.98 -0.75 4.76 5.32 3kdmL1 ASN 214 HB2 0.12 -0.07 0.02 -0.04 2.88 2.91 3kdmL1 ASN 214 HB3 0.08 0.09 -0.08 -0.04 2.79 2.84 3kdmL1 ASN 214 HD21 0.04 0.02 -0.07 -0.04 7.03 6.98 3kdmL1 ASN 214 HD22 0.06 -0.01 -0.03 -0.04 7.74 7.72 3kdmL1 ARG 215 H 0.19 1.00 0.36 -0.55 8.46 9.47 3kdmL1 ARG 215 HA 0.34 -0.05 0.53 -0.75 4.34 4.41 3kdmL1 ARG 215 HB2 0.05 -0.00 0.16 -0.04 1.90 2.08 3kdmL1 ARG 215 HB3 0.06 0.09 0.34 -0.04 1.80 2.25 3kdmL1 ARG 215 HG2 0.07 -0.04 -0.16 -0.04 1.67 1.50 3kdmL1 ARG 215 HG3 0.13 -0.08 0.02 -0.04 1.67 1.70 3kdmL1 ARG 215 HD2 -0.08 -0.12 -0.03 -0.04 3.22 2.95 3kdmL1 ARG 215 HD3 -0.98 0.08 -0.04 -0.04 3.22 2.24 3kdmL1 GLY 216 H 0.15 0.12 0.30 -0.55 8.43 8.46 3kdmL1 GLY 216 HA2 0.07 -0.02 0.34 -0.51 4.01 3.89 3kdmL1 GLY 216 HA3 0.07 0.17 0.82 -0.51 4.01 4.56 3kdmL1 GLU 217 H 0.13 0.37 0.20 -0.55 8.60 8.75 3kdmL1 GLU 217 HA 0.06 0.14 0.79 -0.75 4.29 4.53 3kdmL1 GLU 217 HB2 0.12 0.05 0.02 -0.04 2.09 2.24 3kdmL1 GLU 217 HB3 0.13 -0.05 0.06 -0.04 1.99 2.09 3kdmL1 GLU 217 HG2 0.08 -0.03 0.02 -0.04 2.34 2.37 3kdmL1 GLU 217 HG3 0.06 -0.10 0.09 -0.04 2.34 2.35 3kdmL1 CYS 218 H 0.05 0.13 0.07 -0.55 8.50 8.21 3kdmL1 CYS 218 HA 0.03 0.20 0.35 -0.75 4.58 4.41 3kdmL1 CYS 218 HB2 0.03 0.02 0.05 -0.04 2.97 3.03 3kdmL1 CYS 218 HB3 0.03 0.01 0.10 -0.04 2.97 3.07