============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 31 rings ring int. center anis. iso. TYR 27 0.840 2.740 0.630 2.220 -99.200 -91.000 PHE 29 1.000 12.497 0.856 8.511 -99.200 -91.000 TYR 32 0.840 11.083 8.887 2.218 -99.200 -91.000 TRP 36 1.040 18.470 9.299 14.385 -99.200 -91.000 TRP6 36 1.020 16.441 9.151 15.591 -99.200 -91.000 TRP 47 1.040 22.835 14.761 9.234 -99.200 -91.000 TRP6 47 1.020 24.785 13.498 8.787 -99.200 -91.000 TRP 50 1.040 23.129 8.604 6.583 -99.200 -91.000 TRP6 50 1.020 22.218 6.969 5.142 -99.200 -91.000 TYR 54 0.840 18.338 -2.243 0.117 -99.200 -91.000 TYR 60 0.840 26.894 6.545 15.076 -99.200 -91.000 PHE 64 1.000 25.797 15.455 17.384 -99.200 -91.000 PHE 68 1.000 25.553 11.880 20.940 -99.200 -91.000 PHE 70 1.000 22.614 7.931 14.723 -99.200 -91.000 TYR 80 0.840 14.189 1.410 18.565 -99.200 -91.000 TYR 94 0.840 18.610 15.056 20.983 -99.200 -91.000 PHE 95 1.000 12.956 18.932 15.288 -99.200 -91.000 PHE 106 1.000 18.357 16.694 6.100 -99.200 -91.000 TYR 108 0.840 6.516 13.347 7.981 -99.200 -91.000 TRP 109 1.040 12.567 18.167 8.509 -99.200 -91.000 TRP6 109 1.020 14.430 18.889 9.782 -99.200 -91.000 PHE 128 1.000 -1.154 30.137 43.449 -99.200 -91.000 TYR 151 0.840 5.291 25.000 34.538 -99.200 -91.000 PHE 152 1.000 12.482 20.591 35.999 -99.200 -91.000 TRP 160 1.040 -8.059 30.570 29.096 -99.200 -91.000 TRP6 160 1.020 -8.706 31.381 31.226 -99.200 -91.000 HIS 170 0.900 -2.748 37.229 22.983 -99.200 -91.000 PHE 172 1.000 1.217 36.754 27.891 -99.200 -91.000 TYR 182 0.840 11.023 26.035 33.029 -99.200 -91.000 TYR 200 0.840 -15.430 34.458 31.202 -99.200 -91.000 HIS 206 0.900 4.316 19.502 34.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a4kB1 GLN 1 HA -0.03 -0.06 0.18 -0.75 4.36 3.69 1a4kB1 GLN 1 HB2 -0.04 -0.01 0.01 -0.04 2.15 2.07 1a4kB1 GLN 1 HB3 -0.04 -0.03 0.06 -0.04 2.02 1.97 1a4kB1 GLN 1 HG2 -0.09 -0.03 -0.11 -0.04 2.40 2.13 1a4kB1 GLN 1 HG3 -0.07 -0.04 -0.38 -0.04 2.39 1.86 1a4kB1 GLN 1 HE21 -0.10 -0.01 -0.11 -0.04 6.97 6.71 1a4kB1 GLN 1 HE22 -0.14 -0.02 -0.20 -0.04 7.69 7.28 1a4kB1 VAL 2 H -0.01 0.13 0.05 -0.55 8.24 7.86 1a4kB1 VAL 2 HA -0.01 0.12 0.79 -0.75 4.13 4.28 1a4kB1 VAL 2 HB 0.03 0.02 0.07 -0.04 2.12 2.19 1a4kB1 VAL 2 HG13 0.15 -0.07 -0.03 -0.04 0.97 0.98 1a4kB1 VAL 2 HG23 0.05 0.01 -0.01 -0.04 0.95 0.96 1a4kB1 GLN 3 H -0.22 0.16 0.15 -0.55 8.47 8.01 1a4kB1 GLN 3 HA -0.19 0.04 0.36 -0.75 4.36 3.82 1a4kB1 GLN 3 HB2 -0.59 0.04 0.13 -0.04 2.15 1.68 1a4kB1 GLN 3 HB3 -1.45 -0.01 0.06 -0.04 2.02 0.58 1a4kB1 GLN 3 HG2 -0.43 -0.01 -0.14 -0.04 2.40 1.78 1a4kB1 GLN 3 HG3 -0.25 0.01 0.03 -0.04 2.39 2.15 1a4kB1 GLN 3 HE21 -0.35 -0.01 -0.06 -0.04 6.97 6.51 1a4kB1 GLN 3 HE22 -0.49 -0.02 -0.07 -0.04 7.69 7.08 1a4kB1 LEU 4 H 0.07 0.09 -0.23 -0.55 8.37 7.76 1a4kB1 LEU 4 HA 0.02 0.41 0.93 -0.75 4.35 4.95 1a4kB1 LEU 4 HB2 0.50 -0.03 -0.04 -0.04 1.64 2.03 1a4kB1 LEU 4 HB3 0.12 -0.07 -0.12 -0.04 1.64 1.52 1a4kB1 LEU 4 HG 0.06 -0.05 -0.38 -0.04 1.64 1.23 1a4kB1 LEU 4 HD13 0.11 -0.02 -0.21 -0.04 0.93 0.76 1a4kB1 LEU 4 HD23 -0.02 0.04 -0.19 -0.04 0.89 0.68 1a4kB1 LEU 5 H 0.02 0.44 0.19 -0.55 8.37 8.47 1a4kB1 LEU 5 HA 0.05 0.14 1.03 -0.75 4.35 4.81 1a4kB1 LEU 5 HB2 0.01 0.08 0.02 -0.04 1.64 1.70 1a4kB1 LEU 5 HB3 0.01 -0.06 0.21 -0.04 1.64 1.76 1a4kB1 LEU 5 HG 0.02 -0.03 0.01 -0.04 1.64 1.60 1a4kB1 LEU 5 HD13 0.01 -0.01 -0.02 -0.04 0.93 0.86 1a4kB1 LEU 5 HD23 0.03 0.04 -0.02 -0.04 0.89 0.90 1a4kB1 GLU 6 H 0.06 0.07 0.12 -0.55 8.60 8.31 1a4kB1 GLU 6 HA 0.08 0.17 0.66 -0.75 4.29 4.45 1a4kB1 GLU 6 HB2 0.06 0.18 -0.04 -0.04 2.09 2.25 1a4kB1 GLU 6 HB3 0.10 0.03 0.05 -0.04 1.99 2.14 1a4kB1 GLU 6 HG2 0.08 -0.02 0.12 -0.04 2.34 2.48 1a4kB1 GLU 6 HG3 0.09 -0.10 0.07 -0.04 2.34 2.36 1a4kB1 SER 7 H 0.09 0.20 0.32 -0.55 8.46 8.53 1a4kB1 SER 7 HA 0.05 0.11 0.65 -0.75 4.49 4.54 1a4kB1 SER 7 HB2 0.05 0.01 0.19 -0.04 3.95 4.17 1a4kB1 SER 7 HB3 0.08 -0.01 0.19 -0.04 3.93 4.15 1a4kB1 GLY 8 H 0.03 0.04 0.14 -0.55 8.43 8.09 1a4kB1 GLY 8 HA2 0.01 0.10 0.40 -0.51 4.01 4.01 1a4kB1 GLY 8 HA3 0.01 0.03 0.35 -0.51 4.01 3.89 1a4kB1 PRO 9 HA 0.01 0.15 0.64 -0.51 4.44 4.73 1a4kB1 PRO 9 HB2 -0.03 0.07 -0.01 -0.04 2.28 2.27 1a4kB1 PRO 9 HB3 -0.02 -0.05 0.16 -0.04 2.02 2.07 1a4kB1 PRO 9 HG2 -0.04 0.02 0.12 -0.04 2.03 2.09 1a4kB1 PRO 9 HG3 -0.04 0.03 0.11 -0.04 2.03 2.09 1a4kB1 PRO 9 HD2 -0.01 0.05 0.23 -0.04 3.68 3.91 1a4kB1 PRO 9 HD3 -0.01 0.14 0.22 -0.04 3.65 3.95 1a4kB1 GLU 10 H 0.01 0.49 0.36 -0.55 8.60 8.91 1a4kB1 GLU 10 HA 0.00 0.16 0.97 -0.75 4.29 4.67 1a4kB1 GLU 10 HB2 0.01 -0.04 0.09 -0.04 2.09 2.11 1a4kB1 GLU 10 HB3 0.00 0.02 -0.04 -0.04 1.99 1.94 1a4kB1 GLU 10 HG2 0.01 0.10 -0.33 -0.04 2.34 2.08 1a4kB1 GLU 10 HG3 0.01 -0.02 -0.09 -0.04 2.34 2.19 1a4kB1 LEU 11 H 0.01 0.23 0.19 -0.55 8.37 8.25 1a4kB1 LEU 11 HA 0.03 0.16 0.92 -0.75 4.35 4.70 1a4kB1 LEU 11 HB2 0.01 -0.02 0.06 -0.04 1.64 1.66 1a4kB1 LEU 11 HB3 0.05 -0.01 0.11 -0.04 1.64 1.75 1a4kB1 LEU 11 HG -0.01 -0.05 -0.01 -0.04 1.64 1.53 1a4kB1 LEU 11 HD13 0.21 0.01 -0.12 -0.04 0.93 0.98 1a4kB1 LEU 11 HD23 0.17 0.06 -0.02 -0.04 0.89 1.06 1a4kB1 LYS 12 H 0.06 0.74 0.33 -0.55 8.42 8.99 1a4kB1 LYS 12 HA 0.03 0.12 0.83 -0.75 4.32 4.54 1a4kB1 LYS 12 HB2 0.02 -0.04 -0.21 -0.04 1.87 1.60 1a4kB1 LYS 12 HB3 0.01 -0.01 -0.06 -0.04 1.79 1.69 1a4kB1 LYS 12 HG2 0.01 0.17 -0.95 -0.04 1.46 0.65 1a4kB1 LYS 12 HG3 0.00 -0.06 -0.38 -0.04 1.46 0.98 1a4kB1 LYS 12 HD2 -0.02 0.10 -0.21 -0.04 1.69 1.52 1a4kB1 LYS 12 HD3 -0.01 -0.09 -0.02 -0.04 1.68 1.52 1a4kB1 LYS 12 HE2 0.00 0.04 0.07 -0.04 2.99 3.07 1a4kB1 LYS 12 HE3 -0.00 -0.08 -0.03 -0.04 2.99 2.84 1a4kB1 LYS 13 H 0.02 0.08 0.15 -0.55 8.42 8.12 1a4kB1 LYS 13 HA 0.04 0.26 0.54 -0.75 4.32 4.41 1a4kB1 LYS 13 HB2 0.01 0.03 -0.04 -0.04 1.87 1.83 1a4kB1 LYS 13 HB3 0.02 -0.01 0.09 -0.04 1.79 1.85 1a4kB1 LYS 13 HG2 0.04 0.11 0.02 -0.04 1.46 1.59 1a4kB1 LYS 13 HG3 0.02 -0.10 0.12 -0.04 1.46 1.46 1a4kB1 LYS 13 HD2 0.01 -0.05 0.03 -0.04 1.69 1.65 1a4kB1 LYS 13 HD3 0.01 -0.02 0.03 -0.04 1.68 1.65 1a4kB1 LYS 13 HE2 0.01 -0.07 0.04 -0.04 2.99 2.93 1a4kB1 LYS 13 HE3 0.02 0.07 0.10 -0.04 2.99 3.13 1a4kB1 PRO 14 HA 0.01 0.33 0.35 -0.51 4.44 4.62 1a4kB1 PRO 14 HB2 0.00 -0.01 0.01 -0.04 2.28 2.23 1a4kB1 PRO 14 HB3 0.01 0.03 0.06 -0.04 2.02 2.07 1a4kB1 PRO 14 HG2 0.01 -0.00 0.01 -0.04 2.03 2.01 1a4kB1 PRO 14 HG3 0.02 0.05 -0.08 -0.04 2.03 1.98 1a4kB1 PRO 14 HD2 0.02 0.09 0.05 -0.04 3.68 3.80 1a4kB1 PRO 14 HD3 0.03 0.11 -0.16 -0.04 3.65 3.59 1a4kB1 GLY 15 H -0.02 0.49 0.03 -0.55 8.43 8.39 1a4kB1 GLY 15 HA2 -0.03 -0.10 0.36 -0.51 4.01 3.73 1a4kB1 GLY 15 HA3 -0.02 0.13 0.58 -0.51 4.01 4.19 1a4kB1 GLU 16 H -0.01 0.49 -0.49 -0.55 8.60 8.04 1a4kB1 GLU 16 HA -0.03 0.05 0.47 -0.75 4.29 4.03 1a4kB1 GLU 16 HB2 -0.01 0.07 0.01 -0.04 2.09 2.11 1a4kB1 GLU 16 HB3 -0.01 -0.04 0.18 -0.04 1.99 2.07 1a4kB1 GLU 16 HG2 -0.01 -0.03 -0.01 -0.04 2.34 2.25 1a4kB1 GLU 16 HG3 0.00 0.22 -0.03 -0.04 2.34 2.49 1a4kB1 THR 17 H -0.04 0.18 0.21 -0.55 8.28 8.09 1a4kB1 THR 17 HA -0.07 0.27 1.14 -0.75 4.39 4.97 1a4kB1 THR 17 HB -0.05 -0.04 0.07 -0.04 4.32 4.25 1a4kB1 THR 17 HG23 -0.08 0.05 -0.13 -0.04 1.22 1.02 1a4kB1 VAL 18 H -0.09 0.64 0.37 -0.55 8.24 8.61 1a4kB1 VAL 18 HA -0.05 0.19 0.90 -0.75 4.13 4.42 1a4kB1 VAL 18 HB -0.10 -0.02 -0.15 -0.04 2.12 1.81 1a4kB1 VAL 18 HG13 -0.03 0.02 -0.07 -0.04 0.97 0.84 1a4kB1 VAL 18 HG23 -0.08 0.02 -0.14 -0.04 0.95 0.71 1a4kB1 LYS 19 H -0.04 0.22 0.02 -0.55 8.42 8.07 1a4kB1 LYS 19 HA -0.07 0.32 0.93 -0.75 4.32 4.76 1a4kB1 LYS 19 HB2 -0.06 -0.02 -0.18 -0.04 1.87 1.57 1a4kB1 LYS 19 HB3 -0.03 -0.03 0.11 -0.04 1.79 1.80 1a4kB1 LYS 19 HG2 -0.05 -0.04 -0.17 -0.04 1.46 1.15 1a4kB1 LYS 19 HG3 0.00 0.08 -0.20 -0.04 1.46 1.31 1a4kB1 LYS 19 HD2 -0.10 0.01 -0.15 -0.04 1.69 1.40 1a4kB1 LYS 19 HD3 -0.10 -0.01 -0.12 -0.04 1.68 1.41 1a4kB1 LYS 19 HE2 -0.19 -0.01 -0.09 -0.04 2.99 2.66 1a4kB1 LYS 19 HE3 -0.37 -0.01 -0.12 -0.04 2.99 2.45 1a4kB1 ILE 20 H -0.11 0.62 0.25 -0.55 8.25 8.47 1a4kB1 ILE 20 HA 0.05 0.10 0.66 -0.75 4.18 4.24 1a4kB1 ILE 20 HB -0.15 -0.08 0.08 -0.04 1.89 1.70 1a4kB1 ILE 20 HG12 -0.02 0.07 -0.06 -0.04 1.49 1.44 1a4kB1 ILE 20 HG13 -0.13 -0.04 -0.04 -0.04 1.21 0.96 1a4kB1 ILE 20 HG23 0.15 0.04 0.01 -0.04 0.93 1.09 1a4kB1 ILE 20 HD13 -0.18 0.00 -0.09 -0.04 0.88 0.58 1a4kB1 SER 21 H 0.13 0.14 0.28 -0.55 8.46 8.46 1a4kB1 SER 21 HA 0.09 0.31 1.09 -0.75 4.49 5.23 1a4kB1 SER 21 HB2 -0.05 0.01 -0.01 -0.04 3.95 3.86 1a4kB1 SER 21 HB3 0.28 0.03 -0.09 -0.04 3.93 4.12 1a4kB1 CYS 22 H -0.07 0.56 0.30 -0.55 8.50 8.75 1a4kB1 CYS 22 HA 0.04 0.19 0.76 -0.75 4.58 4.82 1a4kB1 CYS 22 HB2 0.11 -0.01 -0.23 -0.04 2.97 2.80 1a4kB1 CYS 22 HB3 -0.01 -0.01 0.08 -0.04 2.97 2.99 1a4kB1 LYS 23 H -0.00 0.37 0.18 -0.55 8.42 8.41 1a4kB1 LYS 23 HA -0.07 0.27 1.14 -0.75 4.32 4.90 1a4kB1 LYS 23 HB2 -0.04 -0.04 0.00 -0.04 1.87 1.75 1a4kB1 LYS 23 HB3 -0.02 -0.04 0.20 -0.04 1.79 1.89 1a4kB1 LYS 23 HG2 -0.04 -0.10 -0.09 -0.04 1.46 1.19 1a4kB1 LYS 23 HG3 -0.06 0.23 -0.31 -0.04 1.46 1.27 1a4kB1 LYS 23 HD2 -0.10 0.56 0.08 -0.04 1.69 2.18 1a4kB1 LYS 23 HD3 -0.05 -0.15 -0.01 -0.04 1.68 1.43 1a4kB1 LYS 23 HE2 -0.04 -0.10 -0.01 -0.04 2.99 2.81 1a4kB1 LYS 23 HE3 -0.06 -0.03 -0.00 -0.04 2.99 2.86 1a4kB1 ALA 24 H -0.03 0.75 0.42 -0.55 8.40 8.99 1a4kB1 ALA 24 HA 0.01 0.18 0.73 -0.75 4.34 4.50 1a4kB1 ALA 24 HB3 0.21 -0.02 0.06 -0.04 1.41 1.62 1a4kB1 SER 25 H -0.05 0.57 0.31 -0.55 8.46 8.74 1a4kB1 SER 25 HA -0.08 0.01 0.33 -0.75 4.49 4.00 1a4kB1 SER 25 HB2 -0.11 -0.03 -0.15 -0.04 3.95 3.61 1a4kB1 SER 25 HB3 -0.10 0.08 0.07 -0.04 3.93 3.93 1a4kB1 GLY 26 H -0.09 0.23 0.28 -0.55 8.43 8.30 1a4kB1 GLY 26 HA2 -0.08 0.02 0.40 -0.51 4.01 3.84 1a4kB1 GLY 26 HA3 -0.28 -0.10 0.42 -0.51 4.01 3.54 1a4kB1 TYR 27 H -0.64 0.03 0.26 -0.55 8.29 7.40 1a4kB1 TYR 27 HA 0.08 0.01 0.38 -0.75 4.56 4.27 1a4kB1 TYR 27 HB2 0.04 0.07 0.14 -0.04 3.06 3.27 1a4kB1 TYR 27 HB3 0.05 -0.09 0.20 -0.04 2.98 3.10 1a4kB1 TYR 27 HD2 0.03 -0.00 0.01 -0.04 7.15 7.15 1a4kB1 TYR 27 HE2 0.01 0.01 0.01 -0.04 6.85 6.85 1a4kB1 THR 28 H 0.26 0.10 0.08 -0.55 8.28 8.18 1a4kB1 THR 28 HA 0.26 -0.03 0.31 -0.75 4.39 4.18 1a4kB1 THR 28 HB 0.26 -0.06 0.01 -0.04 4.32 4.49 1a4kB1 THR 28 HG23 0.11 -0.01 -0.17 -0.04 1.22 1.12 1a4kB1 PHE 29 H 0.30 0.72 -1.03 -0.55 8.34 7.78 1a4kB1 PHE 29 HA 0.08 0.04 0.26 -0.75 4.62 4.25 1a4kB1 PHE 29 HB2 0.05 0.31 0.12 -0.04 3.15 3.60 1a4kB1 PHE 29 HB3 0.08 -0.12 0.09 -0.04 3.06 3.07 1a4kB1 PHE 29 HD2 0.04 0.01 -0.02 -0.04 7.28 7.28 1a4kB1 PHE 29 HE2 0.03 -0.01 -0.16 -0.04 7.38 7.20 1a4kB1 PHE 29 HZ 0.05 -0.07 -0.15 -0.04 7.32 7.12 1a4kB1 THR 30 H 0.16 0.08 -0.16 -0.55 8.28 7.82 1a4kB1 THR 30 HA -0.16 0.21 0.70 -0.75 4.39 4.39 1a4kB1 THR 30 HB 0.13 -0.03 0.10 -0.04 4.32 4.47 1a4kB1 THR 30 HG23 0.12 0.04 -0.05 -0.04 1.22 1.30 1a4kB1 ASN 31 H 0.04 0.26 -0.68 -0.55 8.53 7.59 1a4kB1 ASN 31 HA -0.18 0.13 0.68 -0.75 4.76 4.63 1a4kB1 ASN 31 HB2 -0.11 0.04 0.04 -0.04 2.88 2.81 1a4kB1 ASN 31 HB3 -0.43 -0.02 0.13 -0.04 2.79 2.43 1a4kB1 ASN 31 HD21 -0.06 0.00 -0.05 -0.04 7.03 6.88 1a4kB1 ASN 31 HD22 -0.13 0.05 -0.00 -0.04 7.74 7.62 1a4kB1 TYR 32 H 0.01 0.35 -0.25 -0.55 8.29 7.85 1a4kB1 TYR 32 HA -0.07 0.17 0.86 -0.75 4.56 4.77 1a4kB1 TYR 32 HB2 -0.05 0.07 -0.07 -0.04 3.06 2.97 1a4kB1 TYR 32 HB3 -0.06 -0.07 0.09 -0.04 2.98 2.90 1a4kB1 TYR 32 HD2 -0.03 0.17 -0.34 -0.04 7.15 6.90 1a4kB1 TYR 32 HE2 -0.01 -0.07 -0.08 -0.04 6.85 6.65 1a4kB1 GLY 33 H 0.06 0.48 0.35 -0.55 8.43 8.77 1a4kB1 GLY 33 HA2 0.28 0.10 0.93 -0.51 4.01 4.80 1a4kB1 GLY 33 HA3 0.12 -0.01 0.31 -0.51 4.01 3.92 1a4kB1 MET 34 H 0.17 0.43 0.24 -0.55 8.47 8.76 1a4kB1 MET 34 HA -0.13 0.21 0.87 -0.75 4.52 4.72 1a4kB1 MET 34 HB2 -0.05 0.03 0.12 -0.04 2.15 2.21 1a4kB1 MET 34 HB3 -0.30 -0.03 -0.03 -0.04 2.03 1.62 1a4kB1 MET 34 HG2 -0.30 -0.03 -0.14 -0.04 2.63 2.13 1a4kB1 MET 34 HG3 -0.14 0.01 -0.16 -0.04 2.56 2.23 1a4kB1 MET 34 HE3 0.09 -0.01 -0.12 -0.04 2.10 2.02 1a4kB1 ASN 35 H -0.22 1.04 0.42 -0.55 8.53 9.22 1a4kB1 ASN 35 HA -0.04 0.18 1.14 -0.75 4.76 5.28 1a4kB1 ASN 35 HB2 -0.00 0.01 0.04 -0.04 2.88 2.89 1a4kB1 ASN 35 HB3 0.29 -0.00 0.02 -0.04 2.79 3.06 1a4kB1 ASN 35 HD21 -0.03 -0.07 -0.26 -0.04 7.03 6.63 1a4kB1 ASN 35 HD22 0.07 0.16 -0.23 -0.04 7.74 7.70 1a4kB1 TRP 36 H -0.24 0.57 0.32 -0.55 7.97 8.08 1a4kB1 TRP 36 HA -0.18 0.38 1.08 -0.75 4.62 5.15 1a4kB1 TRP 36 HB2 -0.49 -0.06 0.05 -0.04 3.23 2.69 1a4kB1 TRP 36 HB3 -0.17 0.04 -0.08 -0.04 3.23 2.98 1a4kB1 TRP 36 HD1 -1.56 -0.01 -0.25 -0.04 7.22 5.35 1a4kB1 TRP 36 HE1 -0.42 -0.01 -0.21 -0.04 10.20 9.51 1a4kB1 TRP 36 HE3 -0.02 0.08 -0.28 -0.04 7.59 7.33 1a4kB1 TRP 36 HZ2 -0.05 -0.06 -0.58 -0.04 7.44 6.70 1a4kB1 TRP 36 HZ3 0.00 0.01 -0.28 -0.04 7.13 6.82 1a4kB1 TRP 36 HH2 -0.03 0.06 -0.38 -0.04 7.19 6.79 1a4kB1 VAL 37 H 0.09 0.59 0.25 -0.55 8.24 8.62 1a4kB1 VAL 37 HA -0.03 0.17 1.12 -0.75 4.13 4.64 1a4kB1 VAL 37 HB 0.05 -0.04 -0.14 -0.04 2.12 1.95 1a4kB1 VAL 37 HG13 -0.43 -0.00 -0.22 -0.04 0.97 0.28 1a4kB1 VAL 37 HG23 0.33 0.00 -0.26 -0.04 0.95 0.97 1a4kB1 LYS 38 H 0.00 0.67 0.30 -0.55 8.42 8.84 1a4kB1 LYS 38 HA -0.19 0.24 0.97 -0.75 4.32 4.59 1a4kB1 LYS 38 HB2 -0.01 -0.03 -0.05 -0.04 1.87 1.74 1a4kB1 LYS 38 HB3 0.02 0.02 0.11 -0.04 1.79 1.89 1a4kB1 LYS 38 HG2 -0.02 -0.06 -0.34 -0.04 1.46 1.00 1a4kB1 LYS 38 HG3 -0.52 0.04 -0.19 -0.04 1.46 0.75 1a4kB1 LYS 38 HD2 0.34 0.01 -0.15 -0.04 1.69 1.85 1a4kB1 LYS 38 HD3 0.39 -0.04 -0.11 -0.04 1.68 1.87 1a4kB1 LYS 38 HE2 0.10 -0.06 -0.13 -0.04 2.99 2.85 1a4kB1 LYS 38 HE3 0.18 0.13 -0.15 -0.04 2.99 3.11 1a4kB1 GLN 39 H -0.16 0.66 0.22 -0.55 8.47 8.64 1a4kB1 GLN 39 HA 0.08 0.29 0.85 -0.75 4.36 4.82 1a4kB1 GLN 39 HB2 0.27 -0.08 -0.09 -0.04 2.15 2.21 1a4kB1 GLN 39 HB3 0.19 -0.01 0.15 -0.04 2.02 2.32 1a4kB1 GLN 39 HG2 0.08 -0.08 -0.11 -0.04 2.40 2.25 1a4kB1 GLN 39 HG3 0.08 0.28 -0.09 -0.04 2.39 2.62 1a4kB1 GLN 39 HE21 -0.00 -0.06 -0.03 -0.04 6.97 6.84 1a4kB1 GLN 39 HE22 0.05 0.14 -0.04 -0.04 7.69 7.80 1a4kB1 ALA 40 H 0.03 0.19 -0.02 -0.55 8.40 8.05 1a4kB1 ALA 40 HA -0.02 0.15 0.55 -0.75 4.34 4.26 1a4kB1 ALA 40 HB3 0.04 0.01 0.04 -0.04 1.41 1.46 1a4kB1 PRO 41 HA 0.02 -0.04 0.42 -0.51 4.44 4.33 1a4kB1 PRO 41 HB2 0.04 0.01 0.05 -0.04 2.28 2.35 1a4kB1 PRO 41 HB3 0.03 -0.00 0.09 -0.04 2.02 2.10 1a4kB1 PRO 41 HG2 0.04 0.01 0.10 -0.04 2.03 2.15 1a4kB1 PRO 41 HG3 0.04 0.03 0.04 -0.04 2.03 2.10 1a4kB1 PRO 41 HD2 0.03 0.27 0.33 -0.04 3.68 4.26 1a4kB1 PRO 41 HD3 0.00 0.04 0.18 -0.04 3.65 3.83 1a4kB1 GLY 42 H 0.03 0.09 0.22 -0.55 8.43 8.22 1a4kB1 GLY 42 HA2 0.03 -0.03 0.35 -0.51 4.01 3.84 1a4kB1 GLY 42 HA3 0.03 0.01 0.44 -0.51 4.01 3.98 1a4kB1 LYS 43 H 0.03 0.44 0.03 -0.55 8.42 8.38 1a4kB1 LYS 43 HA 0.04 0.09 0.76 -0.75 4.32 4.45 1a4kB1 LYS 43 HB2 0.04 0.02 -0.09 -0.04 1.87 1.80 1a4kB1 LYS 43 HB3 0.05 -0.07 0.06 -0.04 1.79 1.79 1a4kB1 LYS 43 HG2 0.04 0.22 -0.59 -0.04 1.46 1.09 1a4kB1 LYS 43 HG3 0.05 -0.06 -0.12 -0.04 1.46 1.29 1a4kB1 LYS 43 HD2 0.04 -0.11 0.06 -0.04 1.69 1.63 1a4kB1 LYS 43 HD3 0.04 0.18 0.17 -0.04 1.68 2.02 1a4kB1 LYS 43 HE2 0.04 -0.08 0.01 -0.04 2.99 2.92 1a4kB1 LYS 43 HE3 0.03 0.04 0.01 -0.04 2.99 3.03 1a4kB1 GLY 44 H 0.05 0.07 0.11 -0.55 8.43 8.11 1a4kB1 GLY 44 HA2 0.04 0.06 0.43 -0.51 4.01 4.03 1a4kB1 GLY 44 HA3 0.06 0.02 0.34 -0.51 4.01 3.92 1a4kB1 LEU 45 H 0.07 0.07 0.17 -0.55 8.37 8.13 1a4kB1 LEU 45 HA 0.13 0.24 0.69 -0.75 4.35 4.65 1a4kB1 LEU 45 HB2 0.10 -0.05 0.12 -0.04 1.64 1.77 1a4kB1 LEU 45 HB3 0.17 -0.03 -0.09 -0.04 1.64 1.65 1a4kB1 LEU 45 HG 0.03 0.00 -0.01 -0.04 1.64 1.62 1a4kB1 LEU 45 HD13 -0.06 -0.01 -0.04 -0.04 0.93 0.78 1a4kB1 LEU 45 HD23 0.18 0.02 -0.14 -0.04 0.89 0.91 1a4kB1 LYS 46 H 0.14 0.71 0.29 -0.55 8.42 9.00 1a4kB1 LYS 46 HA 0.21 0.11 0.98 -0.75 4.32 4.87 1a4kB1 LYS 46 HB2 0.20 0.12 0.05 -0.04 1.87 2.19 1a4kB1 LYS 46 HB3 0.34 -0.01 -0.08 -0.04 1.79 2.00 1a4kB1 LYS 46 HG2 0.23 -0.03 -0.05 -0.04 1.46 1.57 1a4kB1 LYS 46 HG3 0.20 -0.01 0.03 -0.04 1.46 1.65 1a4kB1 LYS 46 HD2 0.13 0.02 -0.59 -0.04 1.69 1.21 1a4kB1 LYS 46 HD3 0.14 0.01 -0.14 -0.04 1.68 1.65 1a4kB1 LYS 46 HE2 0.09 -0.02 -0.06 -0.04 2.99 2.96 1a4kB1 LYS 46 HE3 0.11 -0.03 -0.04 -0.04 2.99 2.99 1a4kB1 TRP 47 H 0.37 0.15 0.11 -0.55 7.97 8.05 1a4kB1 TRP 47 HA -0.03 0.06 0.57 -0.75 4.62 4.47 1a4kB1 TRP 47 HB2 0.07 0.02 0.08 -0.04 3.23 3.37 1a4kB1 TRP 47 HB3 0.12 -0.01 0.11 -0.04 3.23 3.41 1a4kB1 TRP 47 HD1 -0.11 0.00 -0.07 -0.04 7.22 7.00 1a4kB1 TRP 47 HE1 0.16 0.01 -0.12 -0.04 10.20 10.21 1a4kB1 TRP 47 HE3 0.17 -0.03 -0.15 -0.04 7.59 7.55 1a4kB1 TRP 47 HZ2 0.42 0.02 -0.24 -0.04 7.44 7.60 1a4kB1 TRP 47 HZ3 0.21 -0.01 -0.17 -0.04 7.13 7.12 1a4kB1 TRP 47 HH2 0.41 0.03 -0.15 -0.04 7.19 7.44 1a4kB1 MET 48 H -0.51 0.75 0.54 -0.55 8.47 8.71 1a4kB1 MET 48 HA -0.82 0.10 0.76 -0.75 4.52 3.81 1a4kB1 MET 48 HB2 -0.28 0.14 0.11 -0.04 2.15 2.08 1a4kB1 MET 48 HB3 -0.42 -0.04 0.01 -0.04 2.03 1.54 1a4kB1 MET 48 HG2 -2.11 0.00 -0.08 -0.04 2.63 0.39 1a4kB1 MET 48 HG3 -0.57 0.01 -0.05 -0.04 2.56 1.91 1a4kB1 MET 48 HE3 -0.27 0.00 -0.13 -0.04 2.10 1.67 1a4kB1 GLY 49 H -1.61 0.21 0.27 -0.55 8.43 6.75 1a4kB1 GLY 49 HA2 -2.05 -0.01 0.25 -0.51 4.01 1.69 1a4kB1 GLY 49 HA3 -0.26 0.30 0.93 -0.51 4.01 4.46 1a4kB1 TRP 50 H 0.02 0.57 0.37 -0.55 7.97 8.39 1a4kB1 TRP 50 HA -0.23 0.19 0.83 -0.75 4.62 4.65 1a4kB1 TRP 50 HB2 0.05 0.06 -0.24 -0.04 3.23 3.06 1a4kB1 TRP 50 HB3 0.35 -0.03 -0.30 -0.04 3.23 3.21 1a4kB1 TRP 50 HD1 0.73 -0.04 -0.08 -0.04 7.22 7.78 1a4kB1 TRP 50 HE1 0.22 0.01 -0.07 -0.04 10.20 10.32 1a4kB1 TRP 50 HE3 0.01 0.06 -0.24 -0.04 7.59 7.38 1a4kB1 TRP 50 HZ2 0.06 0.02 -0.07 -0.04 7.44 7.41 1a4kB1 TRP 50 HZ3 -0.01 -0.06 -0.05 -0.04 7.13 6.97 1a4kB1 TRP 50 HH2 0.01 -0.02 -0.05 -0.04 7.19 7.09 1a4kB1 ILE 51 H 0.05 0.72 0.31 -0.55 8.25 8.78 1a4kB1 ILE 51 HA -0.42 0.20 1.02 -0.75 4.18 4.23 1a4kB1 ILE 51 HB 0.11 -0.01 -0.15 -0.04 1.89 1.79 1a4kB1 ILE 51 HG12 -0.01 0.01 -0.56 -0.04 1.49 0.89 1a4kB1 ILE 51 HG13 -0.06 -0.04 -0.50 -0.04 1.21 0.57 1a4kB1 ILE 51 HG23 0.10 0.02 -0.04 -0.04 0.93 0.98 1a4kB1 ILE 51 HD13 0.15 0.05 -0.40 -0.04 0.88 0.64 1a4kB1 ASN 52 H -0.39 0.53 0.05 -0.55 8.53 8.18 1a4kB1 ASN 52 HA 0.06 0.10 0.65 -0.75 4.76 4.82 1a4kB1 ASN 52 HB2 -0.39 0.26 0.20 -0.04 2.88 2.90 1a4kB1 ASN 52 HB3 -0.11 -0.31 0.31 -0.04 2.79 2.63 1a4kB1 ASN 52 HD21 0.18 0.06 0.04 -0.04 7.03 7.27 1a4kB1 ASN 52 HD22 0.10 0.12 0.04 -0.04 7.74 7.97 1a4kB1 THR 1052 H 0.02 0.31 0.27 -0.55 8.28 8.33 1a4kB1 THR 1052 HA -0.11 0.14 0.56 -0.75 4.39 4.23 1a4kB1 THR 1052 HB -1.46 -0.04 0.06 -0.04 4.32 2.84 1a4kB1 THR 1052 HG23 -0.28 0.01 0.05 -0.04 1.22 0.95 1a4kB1 TYR 53 H 0.13 -0.16 -0.29 -0.55 8.29 7.41 1a4kB1 TYR 53 HA -0.01 0.22 0.77 -0.75 4.56 4.79 1a4kB1 TYR 53 HB2 -0.01 0.07 0.04 -0.04 3.06 3.11 1a4kB1 TYR 53 HB3 0.02 -0.12 0.11 -0.04 2.98 2.94 1a4kB1 TYR 53 HD2 0.01 -0.00 -0.03 -0.04 7.15 7.08 1a4kB1 TYR 53 HE2 0.01 -0.00 -0.02 -0.04 6.85 6.80 1a4kB1 THR 54 H 0.14 -0.15 0.03 -0.55 8.28 7.75 1a4kB1 THR 54 HA -0.02 0.21 0.65 -0.75 4.39 4.47 1a4kB1 THR 54 HB 0.04 -0.12 0.12 -0.04 4.32 4.31 1a4kB1 THR 54 HG23 0.02 0.03 -0.06 -0.04 1.22 1.17 1a4kB1 GLY 55 H 0.01 0.07 0.01 -0.55 8.43 7.97 1a4kB1 GLY 55 HA2 0.03 0.15 0.30 -0.51 4.01 3.98 1a4kB1 GLY 55 HA3 0.03 0.12 0.55 -0.51 4.01 4.20 1a4kB1 GLU 56 H -0.06 -0.07 -0.01 -0.55 8.60 7.91 1a4kB1 GLU 56 HA -0.04 0.32 0.98 -0.75 4.29 4.80 1a4kB1 GLU 56 HB2 -0.07 0.11 -0.01 -0.04 2.09 2.09 1a4kB1 GLU 56 HB3 -0.03 0.06 -0.02 -0.04 1.99 1.96 1a4kB1 GLU 56 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.28 1a4kB1 GLU 56 HG3 -0.09 -0.21 0.16 -0.04 2.34 2.16 1a4kB1 PRO 57 HA -0.30 0.12 0.82 -0.51 4.44 4.57 1a4kB1 PRO 57 HB2 -0.59 0.01 -0.05 -0.04 2.28 1.60 1a4kB1 PRO 57 HB3 0.05 0.01 0.03 -0.04 2.02 2.06 1a4kB1 PRO 57 HG2 -0.00 0.01 0.13 -0.04 2.03 2.12 1a4kB1 PRO 57 HG3 0.05 0.20 0.16 -0.04 2.03 2.40 1a4kB1 PRO 57 HD2 -0.03 0.07 0.28 -0.04 3.68 3.96 1a4kB1 PRO 57 HD3 -0.01 0.30 0.35 -0.04 3.65 4.25 1a4kB1 THR 58 H -0.41 0.61 0.35 -0.55 8.28 8.29 1a4kB1 THR 58 HA -0.11 0.15 0.88 -0.75 4.39 4.55 1a4kB1 THR 58 HB -0.34 -0.03 0.21 -0.04 4.32 4.12 1a4kB1 THR 58 HG23 0.36 -0.01 -0.14 -0.04 1.22 1.39 1a4kB1 TYR 59 H 0.09 0.17 0.12 -0.55 8.29 8.13 1a4kB1 TYR 59 HA 0.03 0.20 1.06 -0.75 4.56 5.11 1a4kB1 TYR 59 HB2 -0.00 -0.07 0.03 -0.04 3.06 2.98 1a4kB1 TYR 59 HB3 -0.02 0.20 -0.11 -0.04 2.98 3.01 1a4kB1 TYR 59 HD2 -0.32 0.04 -0.02 -0.04 7.15 6.81 1a4kB1 TYR 59 HE2 -0.89 -0.04 -0.12 -0.04 6.85 5.75 1a4kB1 ALA 60 H 0.08 0.68 0.21 -0.55 8.40 8.83 1a4kB1 ALA 60 HA 0.38 0.04 0.45 -0.75 4.34 4.45 1a4kB1 ALA 60 HB3 0.30 -0.02 -0.06 -0.04 1.41 1.58 1a4kB1 ASP 61 H 0.23 0.12 0.13 -0.55 8.40 8.34 1a4kB1 ASP 61 HA 0.12 0.11 0.35 -0.75 4.63 4.45 1a4kB1 ASP 61 HB2 0.12 -0.06 0.19 -0.04 2.71 2.92 1a4kB1 ASP 61 HB3 0.07 0.05 0.03 -0.04 2.70 2.81 1a4kB1 ASP 62 H 0.07 0.08 -0.07 -0.55 8.40 7.93 1a4kB1 ASP 62 HA -0.12 0.07 0.32 -0.75 4.63 4.14 1a4kB1 ASP 62 HB2 -0.25 0.02 -0.02 -0.04 2.71 2.42 1a4kB1 ASP 62 HB3 -0.48 0.04 0.07 -0.04 2.70 2.28 1a4kB1 PHE 63 H 0.11 0.40 -0.83 -0.55 8.34 7.47 1a4kB1 PHE 63 HA -0.15 0.18 0.89 -0.75 4.62 4.78 1a4kB1 PHE 63 HB2 -0.16 0.09 0.14 -0.04 3.15 3.18 1a4kB1 PHE 63 HB3 -0.72 -0.07 0.16 -0.04 3.06 2.40 1a4kB1 PHE 63 HD2 -1.04 -0.03 -0.07 -0.04 7.28 6.10 1a4kB1 PHE 63 HE2 -0.04 0.01 -0.15 -0.04 7.38 7.16 1a4kB1 PHE 63 HZ 0.01 -0.00 -0.13 -0.04 7.32 7.15 1a4kB1 LYS 64 H 0.04 0.46 -0.04 -0.55 8.42 8.33 1a4kB1 LYS 64 HA -0.12 0.06 0.72 -0.75 4.32 4.24 1a4kB1 LYS 64 HB2 0.02 0.06 0.23 -0.04 1.87 2.14 1a4kB1 LYS 64 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.73 1a4kB1 LYS 64 HG2 0.09 -0.06 -0.05 -0.04 1.46 1.40 1a4kB1 LYS 64 HG3 0.12 0.23 -0.20 -0.04 1.46 1.57 1a4kB1 LYS 64 HD2 0.07 -0.01 0.13 -0.04 1.69 1.85 1a4kB1 LYS 64 HD3 0.05 -0.04 0.03 -0.04 1.68 1.68 1a4kB1 LYS 64 HE2 0.14 -0.05 -0.17 -0.04 2.99 2.87 1a4kB1 LYS 64 HE3 0.09 -0.05 -0.01 -0.04 2.99 2.98 1a4kB1 GLY 65 H -0.21 0.26 0.10 -0.55 8.43 8.03 1a4kB1 GLY 65 HA2 -0.10 0.01 0.33 -0.51 4.01 3.75 1a4kB1 GLY 65 HA3 -0.04 0.21 0.98 -0.51 4.01 4.64 1a4kB1 ARG 66 H -0.09 0.20 -0.04 -0.55 8.46 7.98 1a4kB1 ARG 66 HA -0.24 0.14 0.57 -0.75 4.34 4.05 1a4kB1 ARG 66 HB2 -0.74 -0.01 0.07 -0.04 1.90 1.18 1a4kB1 ARG 66 HB3 -0.30 0.15 0.18 -0.04 1.80 1.79 1a4kB1 ARG 66 HG2 -0.13 -0.04 0.01 -0.04 1.67 1.47 1a4kB1 ARG 66 HG3 -0.12 0.01 0.05 -0.04 1.67 1.57 1a4kB1 ARG 66 HD2 -0.10 -0.02 0.03 -0.04 3.22 3.09 1a4kB1 ARG 66 HD3 -0.06 -0.03 0.02 -0.04 3.22 3.11 1a4kB1 PHE 67 H -0.06 0.03 -0.46 -0.55 8.34 7.30 1a4kB1 PHE 67 HA -0.16 0.42 1.12 -0.75 4.62 5.25 1a4kB1 PHE 67 HB2 -0.21 0.20 0.07 -0.04 3.15 3.17 1a4kB1 PHE 67 HB3 -0.15 -0.05 0.01 -0.04 3.06 2.82 1a4kB1 PHE 67 HD2 -0.02 -0.00 -0.18 -0.04 7.28 7.03 1a4kB1 PHE 67 HE2 0.08 0.03 -0.09 -0.04 7.38 7.35 1a4kB1 PHE 67 HZ 0.19 -0.01 -0.09 -0.04 7.32 7.37 1a4kB1 ALA 68 H -0.07 0.43 0.28 -0.55 8.40 8.49 1a4kB1 ALA 68 HA -0.10 0.08 0.80 -0.75 4.34 4.37 1a4kB1 ALA 68 HB3 -0.07 0.02 -0.10 -0.04 1.41 1.22 1a4kB1 PHE 69 H 0.01 0.15 0.14 -0.55 8.34 8.09 1a4kB1 PHE 69 HA -0.03 0.45 0.96 -0.75 4.62 5.25 1a4kB1 PHE 69 HB2 -0.05 -0.06 0.02 -0.04 3.15 3.02 1a4kB1 PHE 69 HB3 0.17 0.02 -0.01 -0.04 3.06 3.20 1a4kB1 PHE 69 HD2 -0.40 0.03 -0.22 -0.04 7.28 6.65 1a4kB1 PHE 69 HE2 -0.37 0.06 -0.14 -0.04 7.38 6.89 1a4kB1 PHE 69 HZ -0.17 0.05 -0.35 -0.04 7.32 6.81 1a4kB1 SER 70 H 0.31 0.37 0.34 -0.55 8.46 8.94 1a4kB1 SER 70 HA 0.17 0.19 0.80 -0.75 4.49 4.90 1a4kB1 SER 70 HB2 0.13 -0.01 0.11 -0.04 3.95 4.14 1a4kB1 SER 70 HB3 0.10 0.06 -0.20 -0.04 3.93 3.85 1a4kB1 LEU 71 H 0.18 0.21 0.21 -0.55 8.37 8.42 1a4kB1 LEU 71 HA 0.26 0.31 1.15 -0.75 4.35 5.32 1a4kB1 LEU 71 HB2 0.16 0.04 0.06 -0.04 1.64 1.86 1a4kB1 LEU 71 HB3 0.21 -0.11 -0.02 -0.04 1.64 1.68 1a4kB1 LEU 71 HG 0.16 -0.01 -0.26 -0.04 1.64 1.49 1a4kB1 LEU 71 HD13 0.19 -0.02 -0.07 -0.04 0.93 0.99 1a4kB1 LEU 71 HD23 0.36 0.02 -0.01 -0.04 0.89 1.22 1a4kB1 GLU 72 H 0.16 0.55 0.12 -0.55 8.60 8.89 1a4kB1 GLU 72 HA 0.13 0.14 0.75 -0.75 4.29 4.56 1a4kB1 GLU 72 HB2 0.51 0.08 -0.19 -0.04 2.09 2.45 1a4kB1 GLU 72 HB3 0.07 -0.11 0.19 -0.04 1.99 2.09 1a4kB1 GLU 72 HG2 0.23 0.07 -0.04 -0.04 2.34 2.56 1a4kB1 GLU 72 HG3 0.16 0.02 -0.02 -0.04 2.34 2.45 1a4kB1 THR 73 H 0.10 0.23 -0.03 -0.55 8.28 8.03 1a4kB1 THR 73 HA 0.00 0.09 0.41 -0.75 4.39 4.13 1a4kB1 THR 73 HB 0.06 -0.05 0.14 -0.04 4.32 4.43 1a4kB1 THR 73 HG23 0.08 0.03 -0.15 -0.04 1.22 1.13 1a4kB1 SER 74 H 0.01 0.11 -0.05 -0.55 8.46 7.98 1a4kB1 SER 74 HA -0.02 0.07 0.37 -0.75 4.49 4.16 1a4kB1 SER 74 HB2 -0.01 0.05 0.07 -0.04 3.95 4.02 1a4kB1 SER 74 HB3 0.00 -0.01 0.11 -0.04 3.93 3.99 1a4kB1 ALA 75 H -0.07 0.17 -0.59 -0.55 8.40 7.36 1a4kB1 ALA 75 HA -0.08 0.18 0.82 -0.75 4.34 4.51 1a4kB1 ALA 75 HB3 -0.02 -0.01 0.04 -0.04 1.41 1.37 1a4kB1 SER 76 H -0.38 0.57 0.03 -0.55 8.46 8.14 1a4kB1 SER 76 HA -1.96 -0.06 0.36 -0.75 4.49 2.08 1a4kB1 SER 76 HB2 -0.28 0.15 0.36 -0.04 3.95 4.14 1a4kB1 SER 76 HB3 -0.50 -0.05 0.22 -0.04 3.93 3.56 1a4kB1 THR 77 H -0.31 0.28 -0.14 -0.55 8.28 7.57 1a4kB1 THR 77 HA -0.14 0.36 1.26 -0.75 4.39 5.12 1a4kB1 THR 77 HB -0.13 -0.12 -0.04 -0.04 4.32 3.99 1a4kB1 THR 77 HG23 -0.64 -0.02 -0.26 -0.04 1.22 0.26 1a4kB1 ALA 78 H -0.09 0.71 0.40 -0.55 8.40 8.87 1a4kB1 ALA 78 HA 0.12 0.24 0.98 -0.75 4.34 4.93 1a4kB1 ALA 78 HB3 0.21 -0.01 0.00 -0.04 1.41 1.57 1a4kB1 TYR 79 H 0.34 0.47 0.27 -0.55 8.29 8.82 1a4kB1 TYR 79 HA 0.17 0.32 1.20 -0.75 4.56 5.49 1a4kB1 TYR 79 HB2 0.06 -0.10 -0.04 -0.04 3.06 2.94 1a4kB1 TYR 79 HB3 0.00 0.10 -0.12 -0.04 2.98 2.92 1a4kB1 TYR 79 HD2 0.07 0.05 -0.35 -0.04 7.15 6.88 1a4kB1 TYR 79 HE2 0.04 -0.01 -0.27 -0.04 6.85 6.57 1a4kB1 LEU 80 H -0.22 0.73 0.25 -0.55 8.37 8.59 1a4kB1 LEU 80 HA -0.40 0.20 0.94 -0.75 4.35 4.33 1a4kB1 LEU 80 HB2 -2.54 -0.03 -0.11 -0.04 1.64 -1.08 1a4kB1 LEU 80 HB3 -0.69 -0.08 0.04 -0.04 1.64 0.87 1a4kB1 LEU 80 HG -1.20 -0.04 -0.14 -0.04 1.64 0.22 1a4kB1 LEU 80 HD13 -0.41 -0.01 -0.19 -0.04 0.93 0.28 1a4kB1 LEU 80 HD23 -0.05 0.04 -0.13 -0.04 0.89 0.71 1a4kB1 GLN 81 H -0.09 0.43 0.26 -0.55 8.47 8.53 1a4kB1 GLN 81 HA -0.13 0.36 1.22 -0.75 4.36 5.06 1a4kB1 GLN 81 HB2 -0.07 -0.04 0.00 -0.04 2.15 2.00 1a4kB1 GLN 81 HB3 -0.06 0.06 0.09 -0.04 2.02 2.07 1a4kB1 GLN 81 HG2 -0.12 -0.05 -0.30 -0.04 2.40 1.89 1a4kB1 GLN 81 HG3 -0.11 0.10 -0.15 -0.04 2.39 2.19 1a4kB1 GLN 81 HE21 -0.08 -0.03 -0.11 -0.04 6.97 6.72 1a4kB1 GLN 81 HE22 -0.10 -0.00 -0.16 -0.04 7.69 7.39 1a4kB1 ILE 82 H -0.15 0.51 0.33 -0.55 8.25 8.39 1a4kB1 ILE 82 HA -0.36 0.45 1.02 -0.75 4.18 4.54 1a4kB1 ILE 82 HB -0.17 -0.07 0.01 -0.04 1.89 1.62 1a4kB1 ILE 82 HG12 0.09 0.06 -0.24 -0.04 1.49 1.36 1a4kB1 ILE 82 HG13 -0.17 -0.13 -0.49 -0.04 1.21 0.39 1a4kB1 ILE 82 HG23 -0.50 0.02 -0.14 -0.04 0.93 0.27 1a4kB1 ILE 82 HD13 -0.21 -0.00 -0.15 -0.04 0.88 0.48 1a4kB1 ASN 1082 H -0.29 0.49 0.27 -0.55 8.53 8.45 1a4kB1 ASN 1082 HA -0.12 0.17 0.95 -0.75 4.76 5.01 1a4kB1 ASN 1082 HB2 -0.11 0.01 -0.03 -0.04 2.88 2.71 1a4kB1 ASN 1082 HB3 -0.10 -0.01 0.04 -0.04 2.79 2.68 1a4kB1 ASN 1082 HD21 -0.12 0.03 -0.14 -0.04 7.03 6.76 1a4kB1 ASN 1082 HD22 -0.10 -0.02 -0.11 -0.04 7.74 7.47 1a4kB1 ASN 2082 H -0.08 0.37 0.06 -0.55 8.53 8.33 1a4kB1 ASN 2082 HA -0.06 0.04 0.36 -0.75 4.76 4.34 1a4kB1 ASN 2082 HB2 -0.12 0.24 -0.20 -0.04 2.88 2.76 1a4kB1 ASN 2082 HB3 -0.08 -0.07 0.30 -0.04 2.79 2.90 1a4kB1 ASN 2082 HD21 -0.04 -0.01 0.02 -0.04 7.03 6.96 1a4kB1 ASN 2082 HD22 -0.04 -0.02 0.05 -0.04 7.74 7.69 1a4kB1 LEU 3082 H -0.06 0.48 -0.16 -0.55 8.37 8.08 1a4kB1 LEU 3082 HA -0.04 -0.00 0.17 -0.75 4.35 3.72 1a4kB1 LEU 3082 HB2 -0.02 0.06 -0.05 -0.04 1.64 1.59 1a4kB1 LEU 3082 HB3 0.00 0.02 -0.25 -0.04 1.64 1.38 1a4kB1 LEU 3082 HG 0.00 0.01 -0.25 -0.04 1.64 1.36 1a4kB1 LEU 3082 HD13 -0.08 -0.00 -0.25 -0.04 0.93 0.56 1a4kB1 LEU 3082 HD23 -0.02 0.05 -0.53 -0.04 0.89 0.34 1a4kB1 LYS 83 H 0.01 0.07 0.18 -0.55 8.42 8.12 1a4kB1 LYS 83 HA 0.01 0.16 0.71 -0.75 4.32 4.45 1a4kB1 LYS 83 HB2 0.04 -0.05 0.10 -0.04 1.87 1.92 1a4kB1 LYS 83 HB3 0.03 -0.13 0.20 -0.04 1.79 1.84 1a4kB1 LYS 83 HG2 -0.00 0.01 0.05 -0.04 1.46 1.48 1a4kB1 LYS 83 HG3 -0.01 0.26 0.08 -0.04 1.46 1.74 1a4kB1 LYS 83 HD2 0.02 0.00 0.03 -0.04 1.69 1.70 1a4kB1 LYS 83 HD3 0.02 -0.05 0.05 -0.04 1.68 1.66 1a4kB1 LYS 83 HE2 -0.00 0.00 0.02 -0.04 2.99 2.97 1a4kB1 LYS 83 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1a4kB1 ASN 84 H 0.04 0.17 0.17 -0.55 8.53 8.37 1a4kB1 ASN 84 HA 0.06 0.21 0.52 -0.75 4.76 4.80 1a4kB1 ASN 84 HB2 0.04 -0.05 0.15 -0.04 2.88 2.98 1a4kB1 ASN 84 HB3 0.05 0.06 0.11 -0.04 2.79 2.97 1a4kB1 ASN 84 HD21 0.02 -0.01 0.05 -0.04 7.03 7.05 1a4kB1 ASN 84 HD22 0.03 -0.02 0.07 -0.04 7.74 7.77 1a4kB1 GLU 85 H 0.06 -0.01 -0.16 -0.55 8.60 7.94 1a4kB1 GLU 85 HA 0.07 0.16 0.41 -0.75 4.29 4.18 1a4kB1 GLU 85 HB2 0.08 -0.02 -0.01 -0.04 2.09 2.10 1a4kB1 GLU 85 HB3 0.08 0.06 0.04 -0.04 1.99 2.13 1a4kB1 GLU 85 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1a4kB1 GLU 85 HG3 0.05 0.03 0.02 -0.04 2.34 2.40 1a4kB1 ASP 86 H 0.11 0.16 -0.52 -0.55 8.40 7.61 1a4kB1 ASP 86 HA 0.30 0.11 0.40 -0.75 4.63 4.69 1a4kB1 ASP 86 HB2 0.13 0.08 -0.12 -0.04 2.71 2.76 1a4kB1 ASP 86 HB3 0.26 -0.00 0.01 -0.04 2.70 2.92 1a4kB1 THR 87 H 0.11 0.29 -0.65 -0.55 8.28 7.48 1a4kB1 THR 87 HA 0.12 0.14 0.51 -0.75 4.39 4.40 1a4kB1 THR 87 HB 0.08 0.13 0.26 -0.04 4.32 4.75 1a4kB1 THR 87 HG23 0.07 0.00 0.01 -0.04 1.22 1.26 1a4kB1 ALA 88 H 0.11 0.43 0.45 -0.55 8.40 8.84 1a4kB1 ALA 88 HA -0.04 0.02 0.40 -0.75 4.34 3.96 1a4kB1 ALA 88 HB3 -0.22 0.07 -0.23 -0.04 1.41 0.99 1a4kB1 THR 89 H -0.21 0.52 0.21 -0.55 8.28 8.24 1a4kB1 THR 89 HA -0.15 0.22 0.83 -0.75 4.39 4.54 1a4kB1 THR 89 HB -0.33 -0.01 0.08 -0.04 4.32 4.02 1a4kB1 THR 89 HG23 -0.43 -0.01 -0.22 -0.04 1.22 0.51 1a4kB1 TYR 90 H -0.02 0.76 0.28 -0.55 8.29 8.76 1a4kB1 TYR 90 HA -0.01 0.23 0.99 -0.75 4.56 5.02 1a4kB1 TYR 90 HB2 0.03 0.02 0.15 -0.04 3.06 3.22 1a4kB1 TYR 90 HB3 0.14 -0.03 -0.08 -0.04 2.98 2.96 1a4kB1 TYR 90 HD2 0.01 0.05 -0.15 -0.04 7.15 7.02 1a4kB1 TYR 90 HE2 0.06 0.07 -0.09 -0.04 6.85 6.84 1a4kB1 PHE 91 H 0.22 0.74 0.28 -0.55 8.34 9.03 1a4kB1 PHE 91 HA 0.13 0.04 0.81 -0.75 4.62 4.84 1a4kB1 PHE 91 HB2 0.13 -0.04 0.06 -0.04 3.15 3.27 1a4kB1 PHE 91 HB3 0.18 0.01 -0.10 -0.04 3.06 3.11 1a4kB1 PHE 91 HD2 0.18 0.11 -0.18 -0.04 7.28 7.36 1a4kB1 PHE 91 HE2 0.04 0.08 -0.14 -0.04 7.38 7.32 1a4kB1 PHE 91 HZ -0.01 0.00 -0.08 -0.04 7.32 7.19 1a4kB1 CYS 92 H 0.08 0.09 0.17 -0.55 8.50 8.30 1a4kB1 CYS 92 HA -0.86 0.24 0.75 -0.75 4.58 3.96 1a4kB1 CYS 92 HB2 -0.37 0.05 -0.04 -0.04 2.97 2.57 1a4kB1 CYS 92 HB3 -0.14 -0.12 0.15 -0.04 2.97 2.82 1a4kB1 VAL 93 H -0.57 1.01 0.32 -0.55 8.24 8.45 1a4kB1 VAL 93 HA -0.39 0.28 1.25 -0.75 4.13 4.51 1a4kB1 VAL 93 HB -0.59 -0.08 -0.05 -0.04 2.12 1.36 1a4kB1 VAL 93 HG13 -1.06 0.02 -0.30 -0.04 0.97 -0.42 1a4kB1 VAL 93 HG23 -1.11 0.02 -0.37 -0.04 0.95 -0.55 1a4kB1 GLN 94 H -0.20 0.62 0.26 -0.55 8.47 8.61 1a4kB1 GLN 94 HA -0.11 0.25 0.78 -0.75 4.36 4.53 1a4kB1 GLN 94 HB2 -0.24 0.03 0.19 -0.04 2.15 2.09 1a4kB1 GLN 94 HB3 -0.74 -0.03 -0.03 -0.04 2.02 1.18 1a4kB1 GLN 94 HG2 -0.08 0.06 -0.12 -0.04 2.40 2.22 1a4kB1 GLN 94 HG3 -0.13 -0.04 -0.15 -0.04 2.39 2.02 1a4kB1 GLN 94 HE21 -0.03 -0.01 -0.16 -0.04 6.97 6.74 1a4kB1 GLN 94 HE22 0.06 0.09 -0.21 -0.04 7.69 7.59 1a4kB1 ALA 95 H 0.02 0.62 0.42 -0.55 8.40 8.91 1a4kB1 ALA 95 HA -0.03 0.17 1.22 -0.75 4.34 4.94 1a4kB1 ALA 95 HB3 -0.19 -0.01 -0.05 -0.04 1.41 1.12 1a4kB1 GLU 96 H -0.04 0.36 0.31 -0.55 8.60 8.68 1a4kB1 GLU 96 HA -0.09 0.24 0.93 -0.75 4.29 4.61 1a4kB1 GLU 96 HB2 0.10 0.07 0.10 -0.04 2.09 2.31 1a4kB1 GLU 96 HB3 -0.05 -0.12 0.13 -0.04 1.99 1.91 1a4kB1 GLU 96 HG2 -0.19 0.15 0.16 -0.04 2.34 2.42 1a4kB1 GLU 96 HG3 -0.07 0.07 0.05 -0.04 2.34 2.35 1a4kB1 ARG 97 H -0.16 0.24 0.16 -0.55 8.46 8.14 1a4kB1 ARG 97 HA -0.22 0.12 0.40 -0.75 4.34 3.88 1a4kB1 ARG 97 HB2 -0.17 0.04 0.09 -0.04 1.90 1.82 1a4kB1 ARG 97 HB3 -0.14 -0.03 0.12 -0.04 1.80 1.72 1a4kB1 ARG 97 HG2 -0.12 0.04 -0.28 -0.04 1.67 1.27 1a4kB1 ARG 97 HG3 -0.16 0.01 -0.00 -0.04 1.67 1.48 1a4kB1 ARG 97 HD2 -0.07 0.02 -0.04 -0.04 3.22 3.08 1a4kB1 ARG 97 HD3 -0.09 -0.01 -0.02 -0.04 3.22 3.06 1a4kB1 LEU 98 H -0.12 0.08 -0.00 -0.55 8.37 7.78 1a4kB1 LEU 98 HA -0.10 0.14 0.44 -0.75 4.35 4.08 1a4kB1 LEU 98 HB2 -0.09 -0.07 0.12 -0.04 1.64 1.56 1a4kB1 LEU 98 HB3 -0.07 0.07 -0.07 -0.04 1.64 1.52 1a4kB1 LEU 98 HG -0.06 0.04 0.02 -0.04 1.64 1.60 1a4kB1 LEU 98 HD13 -0.08 0.00 -0.03 -0.04 0.93 0.78 1a4kB1 LEU 98 HD23 -0.07 0.00 0.02 -0.04 0.89 0.80 1a4kB1 ARG 99 H -0.10 -0.01 -0.19 -0.55 8.46 7.61 1a4kB1 ARG 99 HA -0.08 0.22 0.73 -0.75 4.34 4.45 1a4kB1 ARG 99 HB2 -0.07 -0.07 -0.02 -0.04 1.90 1.69 1a4kB1 ARG 99 HB3 -0.06 0.05 0.03 -0.04 1.80 1.78 1a4kB1 ARG 99 HG2 -0.05 0.07 -0.09 -0.04 1.67 1.56 1a4kB1 ARG 99 HG3 -0.06 -0.11 -0.05 -0.04 1.67 1.41 1a4kB1 ARG 99 HD2 -0.03 0.04 -0.02 -0.04 3.22 3.17 1a4kB1 ARG 99 HD3 -0.03 0.00 -0.03 -0.04 3.22 3.13 1a4kB1 ARG 100 H -0.16 0.10 -0.36 -0.55 8.46 7.48 1a4kB1 ARG 100 HA -0.29 0.05 0.30 -0.75 4.34 3.65 1a4kB1 ARG 100 HB2 -0.18 0.19 -0.21 -0.04 1.90 1.65 1a4kB1 ARG 100 HB3 -0.27 -0.07 0.21 -0.04 1.80 1.62 1a4kB1 ARG 100 HG2 -0.25 -0.05 0.02 -0.04 1.67 1.35 1a4kB1 ARG 100 HG3 -0.17 0.15 -0.14 -0.04 1.67 1.46 1a4kB1 ARG 100 HD2 -0.14 0.01 -0.05 -0.04 3.22 2.99 1a4kB1 ARG 100 HD3 -0.20 -0.05 -0.01 -0.04 3.22 2.92 1a4kB1 THR 1100 H -0.21 0.11 0.05 -0.55 8.28 7.68 1a4kB1 THR 1100 HA -0.33 0.29 0.92 -0.75 4.39 4.52 1a4kB1 THR 1100 HB -0.03 0.05 -0.15 -0.04 4.32 4.16 1a4kB1 THR 1100 HG23 -0.07 0.06 -0.25 -0.04 1.22 0.92 1a4kB1 PHE 2100 H -0.03 0.25 0.01 -0.55 8.34 8.01 1a4kB1 PHE 2100 HA -0.17 0.13 0.60 -0.75 4.62 4.42 1a4kB1 PHE 2100 HB2 0.24 0.02 0.11 -0.04 3.15 3.48 1a4kB1 PHE 2100 HB3 -0.65 0.02 -0.11 -0.04 3.06 2.27 1a4kB1 PHE 2100 HD2 -0.07 0.03 -0.14 -0.04 7.28 7.06 1a4kB1 PHE 2100 HE2 -0.03 0.00 -0.12 -0.04 7.38 7.20 1a4kB1 PHE 2100 HZ -0.35 -0.01 -0.11 -0.04 7.32 6.81 1a4kB1 ASP 101 H 0.03 0.28 0.10 -0.55 8.40 8.27 1a4kB1 ASP 101 HA 0.12 0.04 0.39 -0.75 4.63 4.43 1a4kB1 ASP 101 HB2 -0.00 0.05 0.10 -0.04 2.71 2.82 1a4kB1 ASP 101 HB3 0.09 0.01 -0.04 -0.04 2.70 2.71 1a4kB1 TYR 102 H -0.01 0.32 0.10 -0.55 8.29 8.16 1a4kB1 TYR 102 HA 0.11 0.23 1.03 -0.75 4.56 5.17 1a4kB1 TYR 102 HB2 -0.12 -0.00 -0.09 -0.04 3.06 2.80 1a4kB1 TYR 102 HB3 -0.22 -0.07 0.08 -0.04 2.98 2.73 1a4kB1 TYR 102 HD2 -0.05 -0.02 -0.16 -0.04 7.15 6.89 1a4kB1 TYR 102 HE2 -0.00 -0.02 -0.03 -0.04 6.85 6.76 1a4kB1 TRP 103 H -0.09 0.23 0.12 -0.55 7.97 7.68 1a4kB1 TRP 103 HA -0.18 0.11 0.90 -0.75 4.62 4.70 1a4kB1 TRP 103 HB2 -0.31 0.00 0.09 -0.04 3.23 2.97 1a4kB1 TRP 103 HB3 -0.29 0.11 -0.03 -0.04 3.23 2.98 1a4kB1 TRP 103 HD1 -0.13 0.01 -0.30 -0.04 7.22 6.76 1a4kB1 TRP 103 HE1 0.02 0.16 -0.07 -0.04 10.20 10.27 1a4kB1 TRP 103 HE3 -0.71 0.04 -0.11 -0.04 7.59 6.78 1a4kB1 TRP 103 HZ2 -0.18 -0.02 -0.07 -0.04 7.44 7.13 1a4kB1 TRP 103 HZ3 -0.38 -0.01 -0.12 -0.04 7.13 6.58 1a4kB1 TRP 103 HH2 -0.30 -0.03 -0.11 -0.04 7.19 6.71 1a4kB1 GLY 104 H 0.04 0.54 0.29 -0.55 8.43 8.75 1a4kB1 GLY 104 HA2 0.05 0.11 0.53 -0.51 4.01 4.19 1a4kB1 GLY 104 HA3 0.09 -0.06 0.39 -0.51 4.01 3.91 1a4kB1 ALA 105 H 0.10 0.12 0.18 -0.55 8.40 8.25 1a4kB1 ALA 105 HA 0.14 0.10 0.39 -0.75 4.34 4.21 1a4kB1 ALA 105 HB3 0.07 0.01 0.14 -0.04 1.41 1.59 1a4kB1 GLY 106 H 0.14 -0.16 -0.35 -0.55 8.43 7.52 1a4kB1 GLY 106 HA2 -0.10 0.10 0.30 -0.51 4.01 3.81 1a4kB1 GLY 106 HA3 -0.37 0.14 0.46 -0.51 4.01 3.72 1a4kB1 THR 107 H -0.02 0.53 0.27 -0.55 8.28 8.51 1a4kB1 THR 107 HA 0.02 0.23 0.90 -0.75 4.39 4.78 1a4kB1 THR 107 HB 0.12 -0.09 0.14 -0.04 4.32 4.45 1a4kB1 THR 107 HG23 0.05 0.01 -0.22 -0.04 1.22 1.03 1a4kB1 THR 108 H 0.00 0.17 0.13 -0.55 8.28 8.03 1a4kB1 THR 108 HA 0.02 0.27 1.10 -0.75 4.39 5.03 1a4kB1 THR 108 HB -0.01 -0.01 -0.03 -0.04 4.32 4.23 1a4kB1 THR 108 HG23 -0.02 0.00 -0.15 -0.04 1.22 1.01 1a4kB1 VAL 109 H 0.12 0.77 0.44 -0.55 8.24 9.02 1a4kB1 VAL 109 HA 0.06 0.24 0.98 -0.75 4.13 4.66 1a4kB1 VAL 109 HB 0.31 0.08 0.20 -0.04 2.12 2.67 1a4kB1 VAL 109 HG13 0.07 -0.03 -0.24 -0.04 0.97 0.72 1a4kB1 VAL 109 HG23 0.08 -0.01 -0.15 -0.04 0.95 0.83 1a4kB1 THR 110 H 0.04 0.61 0.28 -0.55 8.28 8.66 1a4kB1 THR 110 HA 0.07 0.12 0.99 -0.75 4.39 4.81 1a4kB1 THR 110 HB 0.03 -0.04 0.15 -0.04 4.32 4.42 1a4kB1 THR 110 HG23 0.02 -0.01 -0.05 -0.04 1.22 1.15 1a4kB1 VAL 111 H 0.09 0.17 0.06 -0.55 8.24 8.01 1a4kB1 VAL 111 HA 0.07 0.54 0.96 -0.75 4.13 4.96 1a4kB1 VAL 111 HB 0.07 -0.07 0.15 -0.04 2.12 2.23 1a4kB1 VAL 111 HG13 0.04 -0.01 -0.58 -0.04 0.97 0.38 1a4kB1 VAL 111 HG23 0.06 0.03 -0.31 -0.04 0.95 0.70 1a4kB1 SER 112 H 0.11 0.64 0.24 -0.55 8.46 8.91 1a4kB1 SER 112 HA 0.08 0.06 0.67 -0.75 4.49 4.54 1a4kB1 SER 112 HB2 0.11 -0.07 0.11 -0.04 3.95 4.06 1a4kB1 SER 112 HB3 0.25 0.03 -0.30 -0.04 3.93 3.87 1a4kB1 SER 113 H 0.01 0.11 0.17 -0.55 8.46 8.22 1a4kB1 SER 113 HA 0.02 0.12 0.63 -0.75 4.49 4.51 1a4kB1 SER 113 HB2 -0.02 0.01 0.03 -0.04 3.95 3.92 1a4kB1 SER 113 HB3 -0.01 0.02 0.12 -0.04 3.93 4.02 1a4kB1 ALA 114 H -0.06 -0.07 -0.14 -0.55 8.40 7.58 1a4kB1 ALA 114 HA -0.11 0.02 0.40 -0.75 4.34 3.89 1a4kB1 ALA 114 HB3 -0.52 0.02 0.02 -0.04 1.41 0.88 1a4kB1 SER 115 H -0.07 0.06 0.13 -0.55 8.46 8.04 1a4kB1 SER 115 HA 0.09 0.14 0.67 -0.75 4.49 4.64 1a4kB1 SER 115 HB2 0.01 -0.05 0.10 -0.04 3.95 3.97 1a4kB1 SER 115 HB3 0.03 0.13 0.03 -0.04 3.93 4.09 1a4kB1 THR 116 H 0.14 0.04 0.11 -0.55 8.28 8.02 1a4kB1 THR 116 HA 0.39 0.19 0.26 -0.75 4.39 4.48 1a4kB1 THR 116 HB 0.14 -0.08 0.02 -0.04 4.32 4.36 1a4kB1 THR 116 HG23 0.25 0.04 -0.16 -0.04 1.22 1.31 1a4kB1 LYS 117 H 0.29 0.43 0.14 -0.55 8.42 8.72 1a4kB1 LYS 117 HA 0.09 -0.04 0.44 -0.75 4.32 4.07 1a4kB1 LYS 117 HB2 0.09 0.19 -0.27 -0.04 1.87 1.84 1a4kB1 LYS 117 HB3 0.12 -0.13 -0.11 -0.04 1.79 1.63 1a4kB1 LYS 117 HG2 0.04 0.08 0.03 -0.04 1.46 1.57 1a4kB1 LYS 117 HG3 0.04 -0.07 0.04 -0.04 1.46 1.42 1a4kB1 LYS 117 HD2 0.02 -0.13 -0.16 -0.04 1.69 1.37 1a4kB1 LYS 117 HD3 0.04 0.45 -0.13 -0.04 1.68 1.99 1a4kB1 LYS 117 HE2 0.02 -0.09 -0.01 -0.04 2.99 2.87 1a4kB1 LYS 117 HE3 0.01 -0.15 -0.01 -0.04 2.99 2.80 1a4kB1 GLY 118 H 0.05 0.09 0.11 -0.55 8.43 8.14 1a4kB1 GLY 118 HA2 -0.07 0.01 0.47 -0.51 4.01 3.91 1a4kB1 GLY 118 HA3 0.01 0.01 0.32 -0.51 4.01 3.85 1a4kB1 PRO 119 HA 0.03 0.42 0.43 -0.51 4.44 4.81 1a4kB1 PRO 119 HB2 -0.04 -0.01 -0.26 -0.04 2.28 1.93 1a4kB1 PRO 119 HB3 0.06 -0.02 -0.27 -0.04 2.02 1.75 1a4kB1 PRO 119 HG2 -0.12 -0.02 -0.17 -0.04 2.03 1.68 1a4kB1 PRO 119 HG3 -0.25 -0.01 -0.13 -0.04 2.03 1.60 1a4kB1 PRO 119 HD2 -0.06 0.03 0.14 -0.04 3.68 3.74 1a4kB1 PRO 119 HD3 -0.20 0.09 0.16 -0.04 3.65 3.66 1a4kB1 SER 120 H -0.10 0.65 0.27 -0.55 8.46 8.74 1a4kB1 SER 120 HA -0.22 0.10 0.74 -0.75 4.49 4.36 1a4kB1 SER 120 HB2 -0.45 -0.05 0.13 -0.04 3.95 3.53 1a4kB1 SER 120 HB3 -0.44 -0.01 0.03 -0.04 3.93 3.46 1a4kB1 VAL 121 H -0.30 0.17 0.08 -0.55 8.24 7.65 1a4kB1 VAL 121 HA -0.28 0.28 1.09 -0.75 4.13 4.47 1a4kB1 VAL 121 HB -0.13 -0.02 0.04 -0.04 2.12 1.96 1a4kB1 VAL 121 HG13 -0.10 0.00 -0.22 -0.04 0.97 0.61 1a4kB1 VAL 121 HG23 -0.14 0.00 -0.21 -0.04 0.95 0.56 1a4kB1 PHE 122 H -0.12 0.76 0.37 -0.55 8.34 8.80 1a4kB1 PHE 122 HA 0.03 0.18 0.93 -0.75 4.62 5.00 1a4kB1 PHE 122 HB2 0.04 -0.03 0.11 -0.04 3.15 3.23 1a4kB1 PHE 122 HB3 0.03 0.05 0.09 -0.04 3.06 3.19 1a4kB1 PHE 122 HD2 0.03 0.03 -0.04 -0.04 7.28 7.26 1a4kB1 PHE 122 HE2 0.02 -0.01 -0.06 -0.04 7.38 7.29 1a4kB1 PHE 122 HZ 0.02 -0.00 -0.05 -0.04 7.32 7.25 1a4kB1 PRO 123 HA 0.15 0.15 0.62 -0.51 4.44 4.85 1a4kB1 PRO 123 HB2 0.11 -0.06 0.04 -0.04 2.28 2.32 1a4kB1 PRO 123 HB3 0.12 0.10 0.11 -0.04 2.02 2.31 1a4kB1 PRO 123 HG2 0.10 0.03 0.14 -0.04 2.03 2.26 1a4kB1 PRO 123 HG3 0.11 0.13 0.12 -0.04 2.03 2.34 1a4kB1 PRO 123 HD2 0.16 0.07 0.22 -0.04 3.68 4.10 1a4kB1 PRO 123 HD3 0.22 0.17 0.31 -0.04 3.65 4.32 1a4kB1 LEU 124 H 0.15 0.41 -0.03 -0.55 8.37 8.35 1a4kB1 LEU 124 HA 0.08 0.15 0.61 -0.75 4.35 4.43 1a4kB1 LEU 124 HB2 0.15 -0.05 -0.53 -0.04 1.64 1.17 1a4kB1 LEU 124 HB3 0.09 -0.05 0.03 -0.04 1.64 1.67 1a4kB1 LEU 124 HG 0.07 -0.00 -0.14 -0.04 1.64 1.53 1a4kB1 LEU 124 HD13 0.08 0.05 -0.09 -0.04 0.93 0.92 1a4kB1 LEU 124 HD23 0.13 -0.03 -0.37 -0.04 0.89 0.59 1a4kB1 ALA 125 H 0.07 0.17 -0.14 -0.55 8.40 7.95 1a4kB1 ALA 125 HA 0.07 0.12 0.21 -0.75 4.34 3.98 1a4kB1 ALA 125 HB3 0.04 0.01 -0.03 -0.04 1.41 1.39 1a4kB1 PRO 126 HA -0.01 -0.30 0.54 -0.51 4.44 4.16 1a4kB1 PRO 126 HB2 -0.01 0.04 0.13 -0.04 2.28 2.40 1a4kB1 PRO 126 HB3 -0.05 0.07 -0.02 -0.04 2.02 1.98 1a4kB1 PRO 126 HG2 0.04 0.05 0.04 -0.04 2.03 2.12 1a4kB1 PRO 126 HG3 0.05 0.15 -0.00 -0.04 2.03 2.19 1a4kB1 PRO 126 HD2 0.06 0.11 -0.40 -0.04 3.68 3.41 1a4kB1 PRO 126 HD3 0.06 0.14 -0.04 -0.04 3.65 3.77 1a4kB1 SER 127 H 0.01 0.32 0.29 -0.55 8.46 8.53 1a4kB1 SER 127 HA 0.01 -0.04 0.44 -0.75 4.49 4.14 1a4kB1 SER 127 HB2 0.01 0.35 0.27 -0.04 3.95 4.54 1a4kB1 SER 127 HB3 0.00 -0.14 0.19 -0.04 3.93 3.95 1a4kB1 SER 128 H 0.01 0.12 0.11 -0.55 8.46 8.15 1a4kB1 SER 128 HA 0.02 0.14 0.53 -0.75 4.49 4.43 1a4kB1 SER 128 HB2 0.01 0.05 0.07 -0.04 3.95 4.05 1a4kB1 SER 128 HB3 0.01 -0.04 0.09 -0.04 3.93 3.96 1a4kB1 LYS 129 H 0.01 -0.11 -0.05 -0.55 8.42 7.72 1a4kB1 LYS 129 HA 0.01 0.23 0.69 -0.75 4.32 4.50 1a4kB1 LYS 129 HB2 0.01 -0.06 -0.02 -0.04 1.87 1.76 1a4kB1 LYS 129 HB3 0.01 0.03 0.13 -0.04 1.79 1.91 1a4kB1 LYS 129 HG2 0.01 0.04 0.03 -0.04 1.46 1.49 1a4kB1 LYS 129 HG3 0.01 0.08 -0.46 -0.04 1.46 1.05 1a4kB1 LYS 129 HD2 0.00 -0.05 -0.08 -0.04 1.69 1.52 1a4kB1 LYS 129 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 1a4kB1 LYS 129 HE2 0.00 -0.01 -0.01 -0.04 2.99 2.93 1a4kB1 LYS 129 HE3 0.01 0.05 -0.03 -0.04 2.99 2.98 1a4kB1 SER 130 H 0.01 -0.07 -0.17 -0.55 8.46 7.68 1a4kB1 SER 130 HA 0.00 0.28 0.98 -0.75 4.49 5.00 1a4kB1 SER 130 HB2 0.00 -0.02 -0.02 -0.04 3.95 3.88 1a4kB1 SER 130 HB3 0.00 -0.11 0.18 -0.04 3.93 3.96 1a4kB1 THR 131 H 0.01 0.28 0.02 -0.55 8.28 8.04 1a4kB1 THR 131 HA 0.01 0.17 0.83 -0.75 4.39 4.65 1a4kB1 THR 131 HB 0.01 -0.01 -0.01 -0.04 4.32 4.27 1a4kB1 THR 131 HG23 0.02 0.00 -0.04 -0.04 1.22 1.16 1a4kB1 SER 132 H 0.01 0.13 0.03 -0.55 8.46 8.08 1a4kB1 SER 132 HA 0.01 -0.14 0.29 -0.75 4.49 3.90 1a4kB1 SER 132 HB2 0.01 0.23 0.21 -0.04 3.95 4.36 1a4kB1 SER 132 HB3 0.01 -0.05 0.01 -0.04 3.93 3.86 1a4kB1 GLY 133 H 0.00 -0.05 -0.02 -0.55 8.43 7.81 1a4kB1 GLY 133 HA2 0.00 0.00 0.29 -0.51 4.01 3.79 1a4kB1 GLY 133 HA3 -0.00 0.26 0.70 -0.51 4.01 4.46 1a4kB1 GLY 134 H -0.00 0.08 0.15 -0.55 8.43 8.11 1a4kB1 GLY 134 HA2 -0.01 0.03 0.37 -0.51 4.01 3.89 1a4kB1 GLY 134 HA3 -0.01 0.19 0.65 -0.51 4.01 4.33 1a4kB1 THR 135 H -0.02 0.30 0.25 -0.55 8.28 8.27 1a4kB1 THR 135 HA -0.03 0.04 1.01 -0.75 4.39 4.66 1a4kB1 THR 135 HB -0.05 0.09 -0.10 -0.04 4.32 4.21 1a4kB1 THR 135 HG23 -0.03 -0.03 -0.26 -0.04 1.22 0.85 1a4kB1 ALA 136 H -0.06 0.80 0.30 -0.55 8.40 8.88 1a4kB1 ALA 136 HA -0.03 0.20 0.96 -0.75 4.34 4.71 1a4kB1 ALA 136 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.27 1a4kB1 ALA 137 H -0.03 0.08 0.07 -0.55 8.40 7.97 1a4kB1 ALA 137 HA -0.03 0.06 0.32 -0.75 4.34 3.93 1a4kB1 ALA 137 HB3 -0.01 -0.04 0.18 -0.04 1.41 1.50 1a4kB1 LEU 138 H -0.02 -0.02 -0.02 -0.55 8.37 7.76 1a4kB1 LEU 138 HA -0.01 0.10 0.40 -0.75 4.35 4.09 1a4kB1 LEU 138 HB2 -0.18 -0.14 -0.35 -0.04 1.64 0.92 1a4kB1 LEU 138 HB3 -0.31 0.41 0.17 -0.04 1.64 1.86 1a4kB1 LEU 138 HG -0.05 -0.01 -0.03 -0.04 1.64 1.50 1a4kB1 LEU 138 HD13 -0.63 -0.01 -0.12 -0.04 0.93 0.13 1a4kB1 LEU 138 HD23 -0.39 0.00 -0.32 -0.04 0.89 0.14 1a4kB1 GLY 139 H 0.10 0.33 0.22 -0.55 8.43 8.54 1a4kB1 GLY 139 HA2 0.16 0.12 0.69 -0.51 4.01 4.47 1a4kB1 GLY 139 HA3 0.15 -0.01 0.35 -0.51 4.01 3.99 1a4kB1 CYS 140 H 0.33 0.49 0.28 -0.55 8.50 9.04 1a4kB1 CYS 140 HA 0.19 0.11 0.74 -0.75 4.58 4.86 1a4kB1 CYS 140 HB2 0.23 0.03 -0.06 -0.04 2.97 3.12 1a4kB1 CYS 140 HB3 0.03 -0.02 -0.16 -0.04 2.97 2.78 1a4kB1 LEU 141 H 0.13 0.93 0.26 -0.55 8.37 9.15 1a4kB1 LEU 141 HA 0.13 0.17 1.05 -0.75 4.35 4.94 1a4kB1 LEU 141 HB2 0.14 -0.03 -0.09 -0.04 1.64 1.62 1a4kB1 LEU 141 HB3 0.22 0.05 0.12 -0.04 1.64 1.98 1a4kB1 LEU 141 HG 0.20 -0.03 -0.28 -0.04 1.64 1.50 1a4kB1 LEU 141 HD13 0.11 0.03 -0.12 -0.04 0.93 0.92 1a4kB1 LEU 141 HD23 0.18 -0.01 -0.07 -0.04 0.89 0.95 1a4kB1 VAL 142 H 0.10 0.66 0.26 -0.55 8.24 8.72 1a4kB1 VAL 142 HA -0.05 0.26 1.01 -0.75 4.13 4.59 1a4kB1 VAL 142 HB -0.07 -0.02 -0.13 -0.04 2.12 1.87 1a4kB1 VAL 142 HG13 0.04 -0.01 -0.10 -0.04 0.97 0.85 1a4kB1 VAL 142 HG23 -0.07 -0.02 -0.24 -0.04 0.95 0.58 1a4kB1 LYS 143 H -0.02 0.58 0.26 -0.55 8.42 8.69 1a4kB1 LYS 143 HA 0.20 0.21 1.14 -0.75 4.32 5.11 1a4kB1 LYS 143 HB2 0.10 -0.05 0.12 -0.04 1.87 2.00 1a4kB1 LYS 143 HB3 0.13 -0.02 -0.15 -0.04 1.79 1.72 1a4kB1 LYS 143 HG2 0.24 0.06 -0.02 -0.04 1.46 1.70 1a4kB1 LYS 143 HG3 0.20 0.02 -0.12 -0.04 1.46 1.52 1a4kB1 LYS 143 HD2 0.17 -0.02 -0.08 -0.04 1.69 1.72 1a4kB1 LYS 143 HD3 0.30 0.01 -0.06 -0.04 1.68 1.89 1a4kB1 LYS 143 HE2 0.13 0.02 -0.07 -0.04 2.99 3.03 1a4kB1 LYS 143 HE3 0.08 -0.02 -0.05 -0.04 2.99 2.97 1a4kB1 ASP 144 H 0.02 0.30 0.22 -0.55 8.40 8.40 1a4kB1 ASP 144 HA -0.03 -0.04 0.32 -0.75 4.63 4.12 1a4kB1 ASP 144 HB2 0.05 0.15 0.09 -0.04 2.71 2.96 1a4kB1 ASP 144 HB3 0.02 0.03 0.14 -0.04 2.70 2.85 1a4kB1 TYR 145 H -0.24 0.23 0.10 -0.55 8.29 7.84 1a4kB1 TYR 145 HA -0.07 0.47 0.58 -0.75 4.56 4.78 1a4kB1 TYR 145 HB2 -0.60 0.08 -0.05 -0.04 3.06 2.45 1a4kB1 TYR 145 HB3 -0.18 -0.07 -0.40 -0.04 2.98 2.29 1a4kB1 TYR 145 HD2 -0.01 0.08 -0.48 -0.04 7.15 6.69 1a4kB1 TYR 145 HE2 0.02 -0.02 -0.28 -0.04 6.85 6.53 1a4kB1 PHE 146 H 0.13 0.60 0.16 -0.55 8.34 8.68 1a4kB1 PHE 146 HA 0.30 -0.12 0.32 -0.75 4.62 4.36 1a4kB1 PHE 146 HB2 0.04 0.09 -0.05 -0.04 3.15 3.19 1a4kB1 PHE 146 HB3 0.08 0.07 -0.16 -0.04 3.06 3.00 1a4kB1 PHE 146 HD2 0.11 0.04 -0.22 -0.04 7.28 7.16 1a4kB1 PHE 146 HE2 0.10 0.03 -0.17 -0.04 7.38 7.29 1a4kB1 PHE 146 HZ 0.08 -0.06 -0.12 -0.04 7.32 7.18 1a4kB1 PRO 147 HA -0.78 0.05 0.29 -0.51 4.44 3.49 1a4kB1 PRO 147 HB2 -0.50 0.01 0.08 -0.04 2.28 1.84 1a4kB1 PRO 147 HB3 -1.91 0.03 0.02 -0.04 2.02 0.12 1a4kB1 PRO 147 HG2 -0.20 0.15 -0.04 -0.04 2.03 1.89 1a4kB1 PRO 147 HG3 -0.25 0.02 -0.03 -0.04 2.03 1.73 1a4kB1 PRO 147 HD2 -0.04 0.04 0.17 -0.04 3.68 3.80 1a4kB1 PRO 147 HD3 0.05 0.11 0.21 -0.04 3.65 3.99 1a4kB1 GLU 148 H -0.31 0.07 0.05 -0.55 8.60 7.87 1a4kB1 GLU 148 HA 0.16 0.00 0.35 -0.75 4.29 4.05 1a4kB1 GLU 148 HB2 -0.23 0.03 0.01 -0.04 2.09 1.86 1a4kB1 GLU 148 HB3 -0.14 -0.01 0.08 -0.04 1.99 1.88 1a4kB1 GLU 148 HG2 -0.87 -0.03 -0.05 -0.04 2.34 1.34 1a4kB1 GLU 148 HG3 -1.10 0.01 0.01 -0.04 2.34 1.23 1a4kB1 PRO 149 HA 0.02 -0.04 0.38 -0.51 4.44 4.29 1a4kB1 PRO 149 HB2 -0.04 0.17 0.07 -0.04 2.28 2.43 1a4kB1 PRO 149 HB3 -0.05 -0.01 0.06 -0.04 2.02 1.98 1a4kB1 PRO 149 HG2 -0.06 0.03 -0.08 -0.04 2.03 1.87 1a4kB1 PRO 149 HG3 -0.05 0.04 -0.00 -0.04 2.03 1.97 1a4kB1 PRO 149 HD2 -0.11 -0.00 0.26 -0.04 3.68 3.78 1a4kB1 PRO 149 HD3 -0.08 0.16 0.34 -0.04 3.65 4.03 1a4kB1 VAL 150 H -0.07 0.19 0.18 -0.55 8.24 7.99 1a4kB1 VAL 150 HA -0.12 0.28 0.87 -0.75 4.13 4.40 1a4kB1 VAL 150 HB -0.58 -0.07 -0.06 -0.04 2.12 1.37 1a4kB1 VAL 150 HG13 -0.17 -0.01 -0.30 -0.04 0.97 0.45 1a4kB1 VAL 150 HG23 -0.58 0.01 -0.18 -0.04 0.95 0.16 1a4kB1 THR 151 H -0.10 0.47 0.31 -0.55 8.28 8.41 1a4kB1 THR 151 HA -0.05 0.16 0.92 -0.75 4.39 4.67 1a4kB1 THR 151 HB -0.04 0.00 -0.02 -0.04 4.32 4.23 1a4kB1 THR 151 HG23 -0.05 0.01 -0.18 -0.04 1.22 0.96 1a4kB1 VAL 152 H -0.04 0.23 0.07 -0.55 8.24 7.96 1a4kB1 VAL 152 HA -0.15 0.40 1.06 -0.75 4.13 4.68 1a4kB1 VAL 152 HB -0.00 -0.02 0.00 -0.04 2.12 2.06 1a4kB1 VAL 152 HG13 -0.28 -0.00 -0.28 -0.04 0.97 0.37 1a4kB1 VAL 152 HG23 -0.07 -0.02 -0.34 -0.04 0.95 0.48 1a4kB1 SER 153 H -0.19 0.50 0.24 -0.55 8.46 8.45 1a4kB1 SER 153 HA 0.04 0.24 0.82 -0.75 4.49 4.83 1a4kB1 SER 153 HB2 0.02 -0.05 0.04 -0.04 3.95 3.91 1a4kB1 SER 153 HB3 -0.02 0.08 -0.10 -0.04 3.93 3.84 1a4kB1 TRP 154 H 0.21 0.31 0.15 -0.55 7.97 8.09 1a4kB1 TRP 154 HA 0.03 0.23 1.16 -0.75 4.62 5.29 1a4kB1 TRP 154 HB2 0.01 0.25 0.08 -0.04 3.23 3.53 1a4kB1 TRP 154 HB3 0.05 -0.02 -0.04 -0.04 3.23 3.18 1a4kB1 TRP 154 HD1 -0.01 0.02 -0.33 -0.04 7.22 6.86 1a4kB1 TRP 154 HE1 0.01 -0.02 -0.38 -0.04 10.20 9.77 1a4kB1 TRP 154 HE3 0.10 -0.04 -0.22 -0.04 7.59 7.39 1a4kB1 TRP 154 HZ2 0.04 0.19 -0.21 -0.04 7.44 7.41 1a4kB1 TRP 154 HZ3 0.09 -0.01 -0.38 -0.04 7.13 6.78 1a4kB1 TRP 154 HH2 0.03 0.08 -0.36 -0.04 7.19 6.90 1a4kB1 ASN 155 H 0.14 0.70 0.33 -0.55 8.53 9.15 1a4kB1 ASN 155 HA 0.09 0.09 0.37 -0.75 4.76 4.56 1a4kB1 ASN 155 HB2 0.18 -0.04 -0.07 -0.04 2.88 2.91 1a4kB1 ASN 155 HB3 0.09 0.03 0.31 -0.04 2.79 3.18 1a4kB1 ASN 155 HD21 0.05 0.39 0.15 -0.04 7.03 7.59 1a4kB1 ASN 155 HD22 0.11 -0.05 0.01 -0.04 7.74 7.76 1a4kB1 SER 156 H 0.02 0.08 -0.26 -0.55 8.46 7.75 1a4kB1 SER 156 HA -0.01 0.04 0.18 -0.75 4.49 3.95 1a4kB1 SER 156 HB2 0.02 0.18 0.14 -0.04 3.95 4.25 1a4kB1 SER 156 HB3 0.00 0.03 0.12 -0.04 3.93 4.04 1a4kB1 GLY 157 H 0.07 0.11 -0.45 -0.55 8.43 7.63 1a4kB1 GLY 157 HA2 0.06 -0.02 0.25 -0.51 4.01 3.79 1a4kB1 GLY 157 HA3 0.03 0.19 0.71 -0.51 4.01 4.43 1a4kB1 ALA 158 H 0.07 0.25 -0.47 -0.55 8.40 7.71 1a4kB1 ALA 158 HA 0.04 0.03 0.39 -0.75 4.34 4.05 1a4kB1 ALA 158 HB3 0.06 -0.02 0.14 -0.04 1.41 1.54 1a4kB1 LEU 159 H 0.15 0.43 0.02 -0.55 8.37 8.42 1a4kB1 LEU 159 HA 0.06 0.04 0.70 -0.75 4.35 4.39 1a4kB1 LEU 159 HB2 0.21 -0.03 -0.04 -0.04 1.64 1.73 1a4kB1 LEU 159 HB3 0.21 -0.06 -0.00 -0.04 1.64 1.75 1a4kB1 LEU 159 HG 0.14 0.01 -0.05 -0.04 1.64 1.69 1a4kB1 LEU 159 HD13 -0.20 0.00 -0.16 -0.04 0.93 0.53 1a4kB1 LEU 159 HD23 -0.05 0.01 -0.00 -0.04 0.89 0.81 1a4kB1 THR 160 H 0.01 0.00 0.23 -0.55 8.28 7.97 1a4kB1 THR 160 HA 0.03 0.18 0.84 -0.75 4.39 4.68 1a4kB1 THR 160 HB 0.01 0.06 -0.00 -0.04 4.32 4.35 1a4kB1 THR 160 HG23 -0.01 -0.02 -0.08 -0.04 1.22 1.07 1a4kB1 SER 161 H -0.04 -0.05 0.19 -0.55 8.46 8.02 1a4kB1 SER 161 HA -0.08 0.14 0.74 -0.75 4.49 4.53 1a4kB1 SER 161 HB2 -0.04 -0.04 0.20 -0.04 3.95 4.03 1a4kB1 SER 161 HB3 -0.06 0.07 0.04 -0.04 3.93 3.93 1a4kB1 GLY 162 H -0.15 0.18 0.21 -0.55 8.43 8.12 1a4kB1 GLY 162 HA2 -0.22 0.01 0.36 -0.51 4.01 3.66 1a4kB1 GLY 162 HA3 -0.17 0.13 0.56 -0.51 4.01 4.02 1a4kB1 VAL 163 H -0.21 0.04 -0.87 -0.55 8.24 6.66 1a4kB1 VAL 163 HA -0.28 0.16 0.45 -0.75 4.13 3.70 1a4kB1 VAL 163 HB -0.08 0.09 -0.04 -0.04 2.12 2.05 1a4kB1 VAL 163 HG13 0.13 -0.02 -0.26 -0.04 0.97 0.77 1a4kB1 VAL 163 HG23 -0.21 0.03 -0.35 -0.04 0.95 0.37 1a4kB1 HIS 164 H -0.05 0.77 0.30 -0.55 8.41 8.89 1a4kB1 HIS 164 HA -0.19 0.11 0.83 -0.75 4.63 4.63 1a4kB1 HIS 164 HB2 -0.14 0.06 0.10 -0.04 3.26 3.24 1a4kB1 HIS 164 HB3 -0.65 -0.06 -0.00 -0.04 3.20 2.44 1a4kB1 HIS 164 HD2 -0.17 0.00 0.10 -0.04 6.97 6.86 1a4kB1 HIS 164 HE1 -0.04 -0.06 -0.04 -0.04 7.75 7.56 1a4kB1 THR 165 H -0.04 0.22 0.09 -0.55 8.28 8.01 1a4kB1 THR 165 HA 0.10 0.11 0.97 -0.75 4.39 4.81 1a4kB1 THR 165 HB 0.02 -0.00 0.15 -0.04 4.32 4.45 1a4kB1 THR 165 HG23 0.08 0.01 -0.11 -0.04 1.22 1.16 1a4kB1 PHE 166 H 0.34 0.62 0.37 -0.55 8.34 9.11 1a4kB1 PHE 166 HA 0.05 0.14 0.70 -0.75 4.62 4.75 1a4kB1 PHE 166 HB2 0.07 -0.09 0.18 -0.04 3.15 3.26 1a4kB1 PHE 166 HB3 0.04 0.04 0.15 -0.04 3.06 3.25 1a4kB1 PHE 166 HD2 0.04 0.14 0.02 -0.04 7.28 7.44 1a4kB1 PHE 166 HE2 0.00 -0.04 -0.04 -0.04 7.38 7.26 1a4kB1 PHE 166 HZ -0.00 -0.01 -0.05 -0.04 7.32 7.21 1a4kB1 PRO 167 HA 0.09 0.02 0.46 -0.51 4.44 4.50 1a4kB1 PRO 167 HB2 0.10 0.04 -0.04 -0.04 2.28 2.34 1a4kB1 PRO 167 HB3 0.07 0.02 0.12 -0.04 2.02 2.19 1a4kB1 PRO 167 HG2 0.10 0.02 0.08 -0.04 2.03 2.19 1a4kB1 PRO 167 HG3 0.07 0.05 0.11 -0.04 2.03 2.22 1a4kB1 PRO 167 HD2 0.27 0.06 0.21 -0.04 3.68 4.18 1a4kB1 PRO 167 HD3 0.12 0.16 0.24 -0.04 3.65 4.13 1a4kB1 ALA 168 H 0.09 0.06 0.18 -0.55 8.40 8.18 1a4kB1 ALA 168 HA 0.18 0.19 0.64 -0.75 4.34 4.59 1a4kB1 ALA 168 HB3 0.18 -0.03 -0.01 -0.04 1.41 1.50 1a4kB1 VAL 169 H 0.15 0.78 0.42 -0.55 8.24 9.04 1a4kB1 VAL 169 HA 0.13 0.13 0.86 -0.75 4.13 4.49 1a4kB1 VAL 169 HB 0.07 0.07 0.13 -0.04 2.12 2.35 1a4kB1 VAL 169 HG13 0.03 -0.01 -0.19 -0.04 0.97 0.75 1a4kB1 VAL 169 HG23 0.05 0.00 -0.01 -0.04 0.95 0.95 1a4kB1 LEU 170 H 0.07 0.17 0.11 -0.55 8.37 8.18 1a4kB1 LEU 170 HA -0.36 0.11 0.68 -0.75 4.35 4.03 1a4kB1 LEU 170 HB2 -0.17 -0.01 -0.01 -0.04 1.64 1.40 1a4kB1 LEU 170 HB3 -0.03 -0.02 0.14 -0.04 1.64 1.69 1a4kB1 LEU 170 HG -0.16 0.10 -0.27 -0.04 1.64 1.27 1a4kB1 LEU 170 HD13 -0.61 0.01 -0.28 -0.04 0.93 0.00 1a4kB1 LEU 170 HD23 -0.05 -0.01 -0.04 -0.04 0.89 0.75 1a4kB1 GLN 171 H -0.19 0.78 0.34 -0.55 8.47 8.85 1a4kB1 GLN 171 HA -0.05 0.12 0.51 -0.75 4.36 4.19 1a4kB1 GLN 171 HB2 -0.09 -0.07 0.13 -0.04 2.15 2.08 1a4kB1 GLN 171 HB3 -0.05 -0.12 0.17 -0.04 2.02 1.98 1a4kB1 GLN 171 HG2 -0.02 -0.00 -0.03 -0.04 2.40 2.30 1a4kB1 GLN 171 HG3 -0.06 0.16 0.05 -0.04 2.39 2.49 1a4kB1 GLN 171 HE21 -0.01 -0.05 -0.07 -0.04 6.97 6.79 1a4kB1 GLN 171 HE22 -0.08 0.11 -0.31 -0.04 7.69 7.37 1a4kB1 SER 172 H -0.04 0.16 0.17 -0.55 8.46 8.21 1a4kB1 SER 172 HA -0.05 0.15 0.44 -0.75 4.49 4.28 1a4kB1 SER 172 HB2 -0.03 0.05 0.09 -0.04 3.95 4.02 1a4kB1 SER 172 HB3 -0.03 0.02 0.14 -0.04 3.93 4.02 1a4kB1 SER 173 H -0.06 0.00 -0.26 -0.55 8.46 7.59 1a4kB1 SER 173 HA -0.06 0.14 0.43 -0.75 4.49 4.25 1a4kB1 SER 173 HB2 -0.06 0.08 0.04 -0.04 3.95 3.98 1a4kB1 SER 173 HB3 -0.04 0.01 0.05 -0.04 3.93 3.91 1a4kB1 GLY 174 H -0.12 0.41 -0.60 -0.55 8.43 7.58 1a4kB1 GLY 174 HA2 -0.15 0.06 0.21 -0.51 4.01 3.62 1a4kB1 GLY 174 HA3 -0.15 0.11 0.53 -0.51 4.01 3.99 1a4kB1 LEU 175 H -0.16 -0.12 -0.24 -0.55 8.37 7.31 1a4kB1 LEU 175 HA -0.10 0.30 0.79 -0.75 4.35 4.58 1a4kB1 LEU 175 HB2 -0.09 -0.13 -0.09 -0.04 1.64 1.29 1a4kB1 LEU 175 HB3 -0.09 -0.06 -0.06 -0.04 1.64 1.39 1a4kB1 LEU 175 HG -0.01 0.09 -0.34 -0.04 1.64 1.34 1a4kB1 LEU 175 HD13 -0.11 0.07 -0.30 -0.04 0.93 0.55 1a4kB1 LEU 175 HD23 -0.02 -0.02 -0.11 -0.04 0.89 0.70 1a4kB1 TYR 176 H -0.23 0.70 0.28 -0.55 8.29 8.49 1a4kB1 TYR 176 HA -0.17 0.22 0.80 -0.75 4.56 4.66 1a4kB1 TYR 176 HB2 -1.26 0.08 -0.06 -0.04 3.06 1.78 1a4kB1 TYR 176 HB3 -0.54 -0.03 -0.12 -0.04 2.98 2.25 1a4kB1 TYR 176 HD2 -0.04 0.04 -0.27 -0.04 7.15 6.84 1a4kB1 TYR 176 HE2 0.04 0.02 -0.08 -0.04 6.85 6.78 1a4kB1 SER 177 H 0.09 0.53 0.33 -0.55 8.46 8.86 1a4kB1 SER 177 HA 0.15 0.18 0.94 -0.75 4.49 5.01 1a4kB1 SER 177 HB2 0.02 -0.06 -0.16 -0.04 3.95 3.71 1a4kB1 SER 177 HB3 0.05 0.01 0.09 -0.04 3.93 4.04 1a4kB1 LEU 178 H 0.24 0.75 0.35 -0.55 8.37 9.16 1a4kB1 LEU 178 HA 0.16 0.16 0.76 -0.75 4.35 4.68 1a4kB1 LEU 178 HB2 0.20 0.27 0.00 -0.04 1.64 2.06 1a4kB1 LEU 178 HB3 0.25 -0.14 -0.21 -0.04 1.64 1.51 1a4kB1 LEU 178 HG 0.17 -0.03 -0.09 -0.04 1.64 1.65 1a4kB1 LEU 178 HD13 0.13 0.01 -0.43 -0.04 0.93 0.60 1a4kB1 LEU 178 HD23 0.12 0.01 -0.12 -0.04 0.89 0.85 1a4kB1 SER 179 H 0.23 0.28 0.23 -0.55 8.46 8.66 1a4kB1 SER 179 HA 0.18 0.24 1.08 -0.75 4.49 5.24 1a4kB1 SER 179 HB2 0.18 0.01 -0.05 -0.04 3.95 4.06 1a4kB1 SER 179 HB3 0.12 0.02 0.04 -0.04 3.93 4.06 1a4kB1 SER 180 H 0.27 0.58 0.29 -0.55 8.46 9.05 1a4kB1 SER 180 HA 0.29 0.27 1.01 -0.75 4.49 5.31 1a4kB1 SER 180 HB2 0.21 -0.00 -0.12 -0.04 3.95 3.99 1a4kB1 SER 180 HB3 0.29 -0.05 0.04 -0.04 3.93 4.17 1a4kB1 VAL 181 H 0.26 0.69 0.31 -0.55 8.24 8.95 1a4kB1 VAL 181 HA 0.11 0.12 1.16 -0.75 4.13 4.76 1a4kB1 VAL 181 HB 0.06 0.19 0.02 -0.04 2.12 2.34 1a4kB1 VAL 181 HG13 0.21 -0.05 -0.18 -0.04 0.97 0.92 1a4kB1 VAL 181 HG23 0.28 0.02 -0.05 -0.04 0.95 1.16 1a4kB1 VAL 182 H -0.30 0.80 0.30 -0.55 8.24 8.49 1a4kB1 VAL 182 HA -0.32 0.19 0.68 -0.75 4.13 3.93 1a4kB1 VAL 182 HB -0.80 -0.00 -0.13 -0.04 2.12 1.15 1a4kB1 VAL 182 HG13 -0.42 0.00 -0.25 -0.04 0.97 0.26 1a4kB1 VAL 182 HG23 -1.70 -0.03 -0.37 -0.04 0.95 -1.20 1a4kB1 THR 183 H -0.19 0.17 0.09 -0.55 8.28 7.79 1a4kB1 THR 183 HA -0.14 0.43 0.81 -0.75 4.39 4.73 1a4kB1 THR 183 HB -0.06 0.01 0.05 -0.04 4.32 4.28 1a4kB1 THR 183 HG23 -0.09 0.02 0.13 -0.04 1.22 1.24 1a4kB1 VAL 184 H -0.15 0.42 0.26 -0.55 8.24 8.21 1a4kB1 VAL 184 HA -0.11 0.17 0.72 -0.75 4.13 4.15 1a4kB1 VAL 184 HB -0.09 -0.01 -0.05 -0.04 2.12 1.92 1a4kB1 VAL 184 HG13 -0.36 0.01 -0.36 -0.04 0.97 0.22 1a4kB1 VAL 184 HG23 -0.44 0.03 -0.21 -0.04 0.95 0.29 1a4kB1 PRO 185 HA -0.02 0.23 0.68 -0.51 4.44 4.83 1a4kB1 PRO 185 HB2 0.01 -0.17 0.12 -0.04 2.28 2.20 1a4kB1 PRO 185 HB3 -0.00 0.08 0.14 -0.04 2.02 2.20 1a4kB1 PRO 185 HG2 0.04 -0.07 0.15 -0.04 2.03 2.11 1a4kB1 PRO 185 HG3 0.01 0.09 0.11 -0.04 2.03 2.21 1a4kB1 PRO 185 HD2 0.00 0.16 0.19 -0.04 3.68 3.99 1a4kB1 PRO 185 HD3 -0.02 0.17 0.16 -0.04 3.65 3.92 1a4kB1 SER 186 H -0.01 0.91 0.32 -0.55 8.46 9.14 1a4kB1 SER 186 HA 0.00 0.12 0.25 -0.75 4.49 4.11 1a4kB1 SER 186 HB2 0.00 -0.01 -0.12 -0.04 3.95 3.77 1a4kB1 SER 186 HB3 0.01 -0.14 -0.00 -0.04 3.93 3.75 1a4kB1 SER 187 H 0.01 0.05 -0.50 -0.55 8.46 7.48 1a4kB1 SER 187 HA 0.02 0.06 0.41 -0.75 4.49 4.23 1a4kB1 SER 187 HB2 0.02 -0.08 0.15 -0.04 3.95 4.00 1a4kB1 SER 187 HB3 0.01 0.05 0.06 -0.04 3.93 4.01 1a4kB1 SER 188 H 0.04 0.13 0.01 -0.55 8.46 8.10 1a4kB1 SER 188 HA 0.04 -0.07 0.30 -0.75 4.49 4.00 1a4kB1 SER 188 HB2 0.08 -0.02 0.12 -0.04 3.95 4.09 1a4kB1 SER 188 HB3 0.20 0.10 -0.10 -0.04 3.93 4.10 1a4kB1 LEU 189 H 0.08 0.23 -1.20 -0.55 8.37 6.92 1a4kB1 LEU 189 HA 0.23 0.01 0.26 -0.75 4.35 4.09 1a4kB1 LEU 189 HB2 0.05 0.33 0.22 -0.04 1.64 2.21 1a4kB1 LEU 189 HB3 0.06 -0.04 0.02 -0.04 1.64 1.64 1a4kB1 LEU 189 HG 0.04 -0.09 0.00 -0.04 1.64 1.55 1a4kB1 LEU 189 HD13 0.02 -0.03 0.11 -0.04 0.93 0.99 1a4kB1 LEU 189 HD23 0.07 -0.01 0.02 -0.04 0.89 0.92 1a4kB1 GLY 190 H 0.04 0.16 -0.24 -0.55 8.43 7.84 1a4kB1 GLY 190 HA2 0.02 0.20 0.87 -0.51 4.01 4.60 1a4kB1 GLY 190 HA3 0.02 -0.06 0.28 -0.51 4.01 3.74 1a4kB1 THR 191 H 0.01 0.02 0.04 -0.55 8.28 7.80 1a4kB1 THR 191 HA -0.01 0.04 0.37 -0.75 4.39 4.04 1a4kB1 THR 191 HB -0.00 -0.04 0.03 -0.04 4.32 4.26 1a4kB1 THR 191 HG23 -0.01 -0.00 0.03 -0.04 1.22 1.19 1a4kB1 GLN 192 H -0.05 0.63 -0.30 -0.55 8.47 8.21 1a4kB1 GLN 192 HA -0.14 0.13 0.99 -0.75 4.36 4.58 1a4kB1 GLN 192 HB2 -0.08 -0.12 -0.07 -0.04 2.15 1.84 1a4kB1 GLN 192 HB3 -0.20 0.08 -0.06 -0.04 2.02 1.80 1a4kB1 GLN 192 HG2 -0.16 -0.07 -0.07 -0.04 2.40 2.05 1a4kB1 GLN 192 HG3 -0.74 0.19 -0.18 -0.04 2.39 1.62 1a4kB1 GLN 192 HE21 -0.05 -0.01 0.04 -0.04 6.97 6.91 1a4kB1 GLN 192 HE22 -0.05 -0.05 -0.01 -0.04 7.69 7.54 1a4kB1 THR 193 H -0.26 0.10 0.14 -0.55 8.28 7.71 1a4kB1 THR 193 HA -0.21 0.25 0.82 -0.75 4.39 4.50 1a4kB1 THR 193 HB -0.08 0.06 -0.02 -0.04 4.32 4.24 1a4kB1 THR 193 HG23 -0.07 -0.02 -0.01 -0.04 1.22 1.08 1a4kB1 TYR 194 H 0.05 0.26 0.14 -0.55 8.29 8.19 1a4kB1 TYR 194 HA 0.19 0.12 0.99 -0.75 4.56 5.10 1a4kB1 TYR 194 HB2 0.15 0.12 0.16 -0.04 3.06 3.45 1a4kB1 TYR 194 HB3 0.26 -0.02 -0.07 -0.04 2.98 3.11 1a4kB1 TYR 194 HD2 0.05 0.02 -0.07 -0.04 7.15 7.11 1a4kB1 TYR 194 HE2 -0.01 -0.00 -0.22 -0.04 6.85 6.57 1a4kB1 ILE 195 H 0.33 0.18 0.15 -0.55 8.25 8.36 1a4kB1 ILE 195 HA 0.11 0.43 1.06 -0.75 4.18 5.03 1a4kB1 ILE 195 HB 0.06 -0.06 -0.00 -0.04 1.89 1.84 1a4kB1 ILE 195 HG12 0.02 -0.01 -0.31 -0.04 1.49 1.14 1a4kB1 ILE 195 HG13 0.07 0.11 -0.24 -0.04 1.21 1.11 1a4kB1 ILE 195 HG23 -0.05 -0.03 -0.34 -0.04 0.93 0.46 1a4kB1 ILE 195 HD13 0.02 -0.00 -0.18 -0.04 0.88 0.68 1a4kB1 CYS 196 H -0.26 0.61 0.28 -0.55 8.50 8.58 1a4kB1 CYS 196 HA -1.16 0.18 1.02 -0.75 4.58 3.87 1a4kB1 CYS 196 HB2 -1.47 0.07 -0.06 -0.04 2.97 1.47 1a4kB1 CYS 196 HB3 -2.19 0.02 -0.08 -0.04 2.97 0.68 1a4kB1 ASN 197 H -0.41 0.42 0.21 -0.55 8.53 8.21 1a4kB1 ASN 197 HA -0.17 0.23 1.01 -0.75 4.76 5.07 1a4kB1 ASN 197 HB2 -0.12 -0.04 0.10 -0.04 2.88 2.78 1a4kB1 ASN 197 HB3 -0.10 0.11 -0.01 -0.04 2.79 2.75 1a4kB1 ASN 197 HD21 -0.07 -0.09 -0.14 -0.04 7.03 6.69 1a4kB1 ASN 197 HD22 -0.14 0.02 -0.57 -0.04 7.74 7.01 1a4kB1 VAL 198 H -0.16 0.48 0.28 -0.55 8.24 8.30 1a4kB1 VAL 198 HA -0.15 0.27 0.84 -0.75 4.13 4.34 1a4kB1 VAL 198 HB -0.13 -0.06 -0.04 -0.04 2.12 1.86 1a4kB1 VAL 198 HG13 -0.15 -0.01 -0.16 -0.04 0.97 0.61 1a4kB1 VAL 198 HG23 -0.17 0.01 -0.20 -0.04 0.95 0.55 1a4kB1 ASN 199 H -0.10 0.22 0.23 -0.55 8.53 8.33 1a4kB1 ASN 199 HA -0.05 0.25 0.80 -0.75 4.76 5.02 1a4kB1 ASN 199 HB2 -0.06 0.06 -0.19 -0.04 2.88 2.65 1a4kB1 ASN 199 HB3 -0.06 -0.06 0.07 -0.04 2.79 2.70 1a4kB1 ASN 199 HD21 -0.04 -0.01 -0.13 -0.04 7.03 6.80 1a4kB1 ASN 199 HD22 -0.05 -0.04 -0.09 -0.04 7.74 7.52 1a4kB1 HIS 200 H 0.03 0.71 0.24 -0.55 8.41 8.84 1a4kB1 HIS 200 HA -0.13 0.27 0.96 -0.75 4.63 4.98 1a4kB1 HIS 200 HB2 -0.15 -0.02 0.01 -0.04 3.26 3.06 1a4kB1 HIS 200 HB3 -0.05 -0.14 0.19 -0.04 3.20 3.15 1a4kB1 HIS 200 HD2 -0.19 0.04 -0.17 -0.04 6.97 6.60 1a4kB1 HIS 200 HE1 0.11 0.26 -0.24 -0.04 7.75 7.84 1a4kB1 LYS 201 H -0.23 0.32 0.13 -0.55 8.42 8.08 1a4kB1 LYS 201 HA -0.09 0.09 0.66 -0.75 4.32 4.23 1a4kB1 LYS 201 HB2 -0.14 0.09 0.13 -0.04 1.87 1.91 1a4kB1 LYS 201 HB3 -0.10 0.03 -0.01 -0.04 1.79 1.67 1a4kB1 LYS 201 HG2 -0.05 0.01 -0.00 -0.04 1.46 1.37 1a4kB1 LYS 201 HG3 -0.06 -0.02 -0.06 -0.04 1.46 1.28 1a4kB1 LYS 201 HD2 -0.07 0.03 -0.01 -0.04 1.69 1.60 1a4kB1 LYS 201 HD3 -0.05 -0.01 -0.06 -0.04 1.68 1.52 1a4kB1 LYS 201 HE2 -0.06 -0.00 -0.12 -0.04 2.99 2.77 1a4kB1 LYS 201 HE3 -0.08 -0.17 -0.29 -0.04 2.99 2.40 1a4kB1 PRO 202 HA -0.11 0.09 0.38 -0.51 4.44 4.29 1a4kB1 PRO 202 HB2 -0.18 0.07 -0.03 -0.04 2.28 2.11 1a4kB1 PRO 202 HB3 -0.10 0.02 0.12 -0.04 2.02 2.01 1a4kB1 PRO 202 HG2 -0.40 0.30 -0.16 -0.04 2.03 1.73 1a4kB1 PRO 202 HG3 -0.22 0.04 0.00 -0.04 2.03 1.81 1a4kB1 PRO 202 HD2 -1.28 0.04 0.03 -0.04 3.68 2.42 1a4kB1 PRO 202 HD3 -0.35 0.05 0.19 -0.04 3.65 3.50 1a4kB1 SER 203 H -0.11 -0.06 -0.93 -0.55 8.46 6.81 1a4kB1 SER 203 HA 0.07 0.22 0.84 -0.75 4.49 4.87 1a4kB1 SER 203 HB2 0.15 -0.02 -0.00 -0.04 3.95 4.04 1a4kB1 SER 203 HB3 0.39 0.02 -0.29 -0.04 3.93 4.00 1a4kB1 ASN 204 H -0.03 0.15 0.02 -0.55 8.53 8.13 1a4kB1 ASN 204 HA -0.01 0.02 0.38 -0.75 4.76 4.39 1a4kB1 ASN 204 HB2 0.01 0.00 -0.45 -0.04 2.88 2.40 1a4kB1 ASN 204 HB3 0.01 -0.00 0.27 -0.04 2.79 3.02 1a4kB1 ASN 204 HD21 -0.01 -0.05 0.02 -0.04 7.03 6.95 1a4kB1 ASN 204 HD22 -0.02 0.12 0.06 -0.04 7.74 7.85 1a4kB1 THR 205 H 0.07 0.21 -0.05 -0.55 8.28 7.96 1a4kB1 THR 205 HA 0.01 0.11 0.60 -0.75 4.39 4.36 1a4kB1 THR 205 HB 0.05 -0.14 0.14 -0.04 4.32 4.33 1a4kB1 THR 205 HG23 -0.02 0.02 -0.01 -0.04 1.22 1.16 1a4kB1 LYS 206 H -0.02 0.18 0.04 -0.55 8.42 8.07 1a4kB1 LYS 206 HA -0.04 0.25 0.86 -0.75 4.32 4.63 1a4kB1 LYS 206 HB2 -0.02 0.04 -0.15 -0.04 1.87 1.70 1a4kB1 LYS 206 HB3 -0.03 -0.04 0.21 -0.04 1.79 1.89 1a4kB1 LYS 206 HG2 -0.04 0.04 0.10 -0.04 1.46 1.52 1a4kB1 LYS 206 HG3 -0.03 -0.03 -0.07 -0.04 1.46 1.29 1a4kB1 LYS 206 HD2 -0.03 -0.05 -0.05 -0.04 1.69 1.52 1a4kB1 LYS 206 HD3 -0.04 -0.03 -0.05 -0.04 1.68 1.53 1a4kB1 LYS 206 HE2 -0.06 0.16 -0.14 -0.04 2.99 2.91 1a4kB1 LYS 206 HE3 -0.04 -0.06 -0.12 -0.04 2.99 2.72 1a4kB1 VAL 207 H -0.06 0.13 0.01 -0.55 8.24 7.77 1a4kB1 VAL 207 HA -0.05 0.19 0.93 -0.75 4.13 4.45 1a4kB1 VAL 207 HB -0.05 0.03 0.09 -0.04 2.12 2.15 1a4kB1 VAL 207 HG13 -0.07 -0.02 -0.03 -0.04 0.97 0.81 1a4kB1 VAL 207 HG23 -0.08 -0.01 -0.22 -0.04 0.95 0.59 1a4kB1 ASP 208 H -0.05 0.27 0.24 -0.55 8.40 8.31 1a4kB1 ASP 208 HA -0.12 0.27 0.92 -0.75 4.63 4.95 1a4kB1 ASP 208 HB2 -0.04 -0.01 0.02 -0.04 2.71 2.64 1a4kB1 ASP 208 HB3 -0.06 -0.05 -0.08 -0.04 2.70 2.46 1a4kB1 LYS 209 H -0.13 0.49 0.25 -0.55 8.42 8.48 1a4kB1 LYS 209 HA -0.02 0.19 1.04 -0.75 4.32 4.78 1a4kB1 LYS 209 HB2 -0.08 -0.03 -0.08 -0.04 1.87 1.64 1a4kB1 LYS 209 HB3 -0.01 -0.01 -0.15 -0.04 1.79 1.57 1a4kB1 LYS 209 HG2 -0.01 0.03 0.11 -0.04 1.46 1.55 1a4kB1 LYS 209 HG3 -0.03 0.18 -0.07 -0.04 1.46 1.51 1a4kB1 LYS 209 HD2 0.06 -0.06 -0.11 -0.04 1.69 1.54 1a4kB1 LYS 209 HD3 0.05 -0.03 0.13 -0.04 1.68 1.79 1a4kB1 LYS 209 HE2 0.13 -0.07 0.17 -0.04 2.99 3.18 1a4kB1 LYS 209 HE3 0.09 -0.04 0.12 -0.04 2.99 3.11 1a4kB1 LYS 210 H 0.03 0.18 0.18 -0.55 8.42 8.26 1a4kB1 LYS 210 HA 0.10 0.23 0.86 -0.75 4.32 4.75 1a4kB1 LYS 210 HB2 0.04 -0.03 0.07 -0.04 1.87 1.91 1a4kB1 LYS 210 HB3 0.06 -0.01 0.10 -0.04 1.79 1.89 1a4kB1 LYS 210 HG2 0.09 0.10 -0.01 -0.04 1.46 1.61 1a4kB1 LYS 210 HG3 0.05 -0.04 -0.05 -0.04 1.46 1.38 1a4kB1 LYS 210 HD2 0.04 -0.02 -0.03 -0.04 1.69 1.64 1a4kB1 LYS 210 HD3 0.06 0.01 -0.12 -0.04 1.68 1.58 1a4kB1 LYS 210 HE2 0.03 0.01 -0.03 -0.04 2.99 2.96 1a4kB1 LYS 210 HE3 0.03 0.02 -0.03 -0.04 2.99 2.97 1a4kB1 VAL 211 H 0.21 0.62 0.30 -0.55 8.24 8.82 1a4kB1 VAL 211 HA 0.13 0.11 0.98 -0.75 4.13 4.59 1a4kB1 VAL 211 HB 0.28 0.01 0.15 -0.04 2.12 2.52 1a4kB1 VAL 211 HG13 0.14 -0.04 -0.14 -0.04 0.97 0.89 1a4kB1 VAL 211 HG23 0.28 0.05 -0.13 -0.04 0.95 1.11 1a4kB1 GLU 212 H 0.09 0.20 0.13 -0.55 8.60 8.48 1a4kB1 GLU 212 HA 0.11 0.28 0.98 -0.75 4.29 4.91 1a4kB1 GLU 212 HB2 0.06 -0.05 0.04 -0.04 2.09 2.10 1a4kB1 GLU 212 HB3 0.06 0.10 0.00 -0.04 1.99 2.11 1a4kB1 GLU 212 HG2 0.07 -0.10 -0.16 -0.04 2.34 2.10 1a4kB1 GLU 212 HG3 0.05 0.01 -0.00 -0.04 2.34 2.36 1a4kB1 PRO 213 HA 0.04 0.10 0.05 -0.51 4.44 4.13 1a4kB1 PRO 213 HB2 0.04 -0.02 0.03 -0.04 2.28 2.29 1a4kB1 PRO 213 HB3 0.03 0.14 0.03 -0.04 2.02 2.19 1a4kB1 PRO 213 HG2 0.05 0.03 0.06 -0.04 2.03 2.12 1a4kB1 PRO 213 HG3 0.06 0.08 0.09 -0.04 2.03 2.21 1a4kB1 PRO 213 HD2 0.06 0.09 0.19 -0.04 3.68 3.99 1a4kB1 PRO 213 HD3 0.10 0.21 0.25 -0.04 3.65 4.17