============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 7 0.900 9.581 6.883 -8.401 -99.200 -91.000 PHE 13 1.000 -9.800 7.869 -16.814 -99.200 -91.000 HIS 25 0.900 8.666 12.880 -4.323 -99.200 -91.000 PHE 45 1.000 -1.078 15.156 -8.745 -99.200 -91.000 PHE 55 1.000 -1.674 4.585 -8.226 -99.200 -91.000 PHE 85 1.000 -15.091 16.319 -4.841 -99.200 -91.000 PHE 88 1.000 -21.716 24.643 -4.394 -99.200 -91.000 PHE 91 1.000 -26.610 13.970 2.033 -99.200 -91.000 HIS 93 0.900 -32.951 15.264 1.855 -99.200 -91.000 TRP 110 1.040 -14.435 12.105 16.909 -99.200 -91.000 TRP6 110 1.020 -14.030 14.002 15.561 -99.200 -91.000 HIS 133 0.900 -28.802 24.891 15.351 -99.200 -91.000 TYR 135 0.840 -33.405 22.409 8.079 -99.200 -91.000 PHE 162 1.000 -9.103 23.620 -0.710 -99.200 -91.000 HIS 196 0.900 -8.504 27.496 -15.067 -99.200 -91.000 PHE 200 1.000 -5.717 30.475 -2.985 -99.200 -91.000 PHE 210 1.000 2.364 24.520 -18.086 -99.200 -91.000 TYR 215 0.840 5.111 13.596 -20.173 -99.200 -91.000 PHE 226 1.000 1.264 32.145 -11.890 -99.200 -91.000 HIS 231 0.900 11.344 23.832 -18.369 -99.200 -91.000 PHE 237 1.000 -1.890 27.631 -18.768 -99.200 -91.000 PHE 242 1.000 -7.307 38.857 -17.865 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2oukA1 LEU -1 HA 0.02 -0.11 0.18 -0.75 4.35 3.68 2oukA1 LEU -1 HB2 0.01 -0.04 -0.06 -0.04 1.64 1.52 2oukA1 LEU -1 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 2oukA1 LEU -1 HG 0.01 0.03 -0.25 -0.04 1.64 1.39 2oukA1 LEU -1 HD13 0.01 0.01 -0.20 -0.04 0.93 0.71 2oukA1 LEU -1 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2oukA1 GLN 0 H 0.03 0.04 0.03 -0.55 8.47 8.02 2oukA1 GLN 0 HA 0.03 -0.03 0.41 -0.75 4.36 4.02 2oukA1 GLN 0 HB2 0.05 -0.04 0.01 -0.04 2.15 2.12 2oukA1 GLN 0 HB3 0.04 0.07 -0.24 -0.04 2.02 1.85 2oukA1 GLN 0 HG2 0.07 -0.00 -0.10 -0.04 2.40 2.33 2oukA1 GLN 0 HG3 0.06 -0.01 0.00 -0.04 2.39 2.40 2oukA1 GLN 0 HE21 0.41 -0.04 0.07 -0.04 6.97 7.37 2oukA1 GLN 0 HE22 0.07 -0.01 -0.14 -0.04 7.69 7.58 2oukA1 MET 1 H 0.02 0.14 0.36 -0.55 8.47 8.44 2oukA1 MET 1 HA 0.01 0.08 0.54 -0.75 4.52 4.39 2oukA1 MET 1 HB2 0.02 -0.10 0.09 -0.04 2.15 2.12 2oukA1 MET 1 HB3 0.01 0.03 -0.04 -0.04 2.03 1.99 2oukA1 MET 1 HG2 0.02 0.02 -0.00 -0.04 2.63 2.63 2oukA1 MET 1 HG3 0.00 -0.02 -0.07 -0.04 2.56 2.44 2oukA1 MET 1 HE3 0.02 0.00 0.10 -0.04 2.10 2.18 2oukA1 ILE 2 H 0.01 0.48 0.10 -0.55 8.25 8.28 2oukA1 ILE 2 HA -0.04 0.24 0.89 -0.75 4.18 4.51 2oukA1 ILE 2 HB 0.00 -0.12 0.09 -0.04 1.89 1.81 2oukA1 ILE 2 HG12 -0.05 0.10 -0.10 -0.04 1.49 1.40 2oukA1 ILE 2 HG13 -0.01 -0.06 -0.57 -0.04 1.21 0.53 2oukA1 ILE 2 HG23 -0.05 -0.00 -0.21 -0.04 0.93 0.63 2oukA1 ILE 2 HD13 -0.01 -0.01 -0.17 -0.04 0.88 0.65 2oukA1 ASP 3 H -0.07 0.58 0.14 -0.55 8.40 8.51 2oukA1 ASP 3 HA -0.31 0.16 0.99 -0.75 4.63 4.71 2oukA1 ASP 3 HB2 -0.01 0.00 -0.10 -0.04 2.71 2.57 2oukA1 ASP 3 HB3 -0.03 -0.04 0.20 -0.04 2.70 2.79 2oukA1 VAL 4 H -0.44 0.84 0.29 -0.55 8.24 8.38 2oukA1 VAL 4 HA -0.09 0.30 1.08 -0.75 4.13 4.66 2oukA1 VAL 4 HB -0.02 -0.10 0.16 -0.04 2.12 2.11 2oukA1 VAL 4 HG13 0.02 0.02 -0.25 -0.04 0.97 0.72 2oukA1 VAL 4 HG23 -0.04 -0.00 -0.18 -0.04 0.95 0.68 2oukA1 HIS 5 H 0.05 0.66 0.31 -0.55 8.41 8.89 2oukA1 HIS 5 HA 0.07 0.09 0.99 -0.75 4.63 5.03 2oukA1 HIS 5 HB2 0.09 0.03 -0.11 -0.04 3.26 3.23 2oukA1 HIS 5 HB3 0.04 -0.05 0.14 -0.04 3.20 3.29 2oukA1 HIS 5 HD2 0.04 -0.04 -0.09 -0.04 6.97 6.84 2oukA1 HIS 5 HE1 0.03 0.01 -0.03 -0.04 7.75 7.72 2oukA1 GLN 6 H -0.23 0.13 0.06 -0.55 8.47 7.88 2oukA1 GLN 6 HA -0.14 0.03 0.10 -0.75 4.36 3.60 2oukA1 GLN 6 HB2 -0.42 -0.02 -0.19 -0.04 2.15 1.47 2oukA1 GLN 6 HB3 -0.14 -0.00 0.11 -0.04 2.02 1.95 2oukA1 GLN 6 HG2 -0.50 -0.03 -0.02 -0.04 2.40 1.81 2oukA1 GLN 6 HG3 -0.21 0.01 -0.02 -0.04 2.39 2.12 2oukA1 GLN 6 HE21 -0.02 0.08 -0.01 -0.04 6.97 6.99 2oukA1 GLN 6 HE22 -0.06 -0.03 -0.04 -0.04 7.69 7.52 2oukA1 LEU 7 H -0.07 0.64 -0.12 -0.55 8.37 8.28 2oukA1 LEU 7 HA -0.03 0.34 0.44 -0.75 4.35 4.35 2oukA1 LEU 7 HB2 -0.10 0.04 -0.08 -0.04 1.64 1.45 2oukA1 LEU 7 HB3 -0.04 -0.16 0.05 -0.04 1.64 1.45 2oukA1 LEU 7 HG -0.04 -0.10 -0.39 -0.04 1.64 1.07 2oukA1 LEU 7 HD13 -0.40 0.05 -0.11 -0.04 0.93 0.43 2oukA1 LEU 7 HD23 0.03 -0.01 -0.16 -0.04 0.89 0.71 2oukA1 LYS 8 H 0.06 0.49 0.21 -0.55 8.42 8.63 2oukA1 LYS 8 HA -0.06 0.10 0.62 -0.75 4.32 4.23 2oukA1 LYS 8 HB2 0.00 -0.09 0.03 -0.04 1.87 1.78 2oukA1 LYS 8 HB3 -0.03 0.06 -0.06 -0.04 1.79 1.71 2oukA1 LYS 8 HG2 -0.07 -0.04 -0.41 -0.04 1.46 0.90 2oukA1 LYS 8 HG3 -0.04 0.09 -0.54 -0.04 1.46 0.93 2oukA1 LYS 8 HD2 -0.02 -0.03 -0.12 -0.04 1.69 1.48 2oukA1 LYS 8 HD3 -0.03 0.00 -0.12 -0.04 1.68 1.49 2oukA1 LYS 8 HE2 -0.04 0.17 -0.27 -0.04 2.99 2.81 2oukA1 LYS 8 HE3 -0.03 -0.03 -0.17 -0.04 2.99 2.73 2oukA1 LYS 9 H -0.06 0.72 0.27 -0.55 8.42 8.80 2oukA1 LYS 9 HA -0.06 0.01 0.91 -0.75 4.32 4.42 2oukA1 LYS 9 HB2 -0.01 0.11 -0.09 -0.04 1.87 1.83 2oukA1 LYS 9 HB3 -0.06 -0.14 0.03 -0.04 1.79 1.58 2oukA1 LYS 9 HG2 -0.18 0.01 -0.11 -0.04 1.46 1.14 2oukA1 LYS 9 HG3 -0.37 -0.12 -0.32 -0.04 1.46 0.61 2oukA1 LYS 9 HD2 -0.30 -0.17 0.13 -0.04 1.69 1.32 2oukA1 LYS 9 HD3 -0.13 0.28 0.22 -0.04 1.68 2.00 2oukA1 LYS 9 HE2 -0.45 -0.01 -0.04 -0.04 2.99 2.44 2oukA1 LYS 9 HE3 -1.68 -0.11 -0.17 -0.04 2.99 0.99 2oukA1 SER 10 H -0.19 0.28 0.19 -0.55 8.46 8.20 2oukA1 SER 10 HA -0.08 0.01 1.08 -0.75 4.49 4.74 2oukA1 SER 10 HB2 -0.07 -0.04 -0.03 -0.04 3.95 3.78 2oukA1 SER 10 HB3 -0.03 0.19 -0.25 -0.04 3.93 3.80 2oukA1 PHE 11 H 0.10 1.13 0.29 -0.55 8.34 9.30 2oukA1 PHE 11 HA -0.00 0.13 0.83 -0.75 4.62 4.83 2oukA1 PHE 11 HB2 -0.00 -0.00 0.19 -0.04 3.15 3.29 2oukA1 PHE 11 HB3 -0.00 -0.01 0.08 -0.04 3.06 3.08 2oukA1 PHE 11 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.21 2oukA1 PHE 11 HE2 0.01 -0.02 -0.06 -0.04 7.38 7.27 2oukA1 PHE 11 HZ 0.02 0.01 -0.07 -0.04 7.32 7.24 2oukA1 GLY 12 H 0.07 0.21 -0.01 -0.55 8.43 8.15 2oukA1 GLY 12 HA2 0.04 0.07 0.30 -0.51 4.01 3.91 2oukA1 GLY 12 HA3 0.06 0.01 0.48 -0.51 4.01 4.05 2oukA1 SER 13 H 0.04 0.13 0.20 -0.55 8.46 8.28 2oukA1 SER 13 HA 0.02 0.15 0.54 -0.75 4.49 4.45 2oukA1 SER 13 HB2 0.01 0.02 0.13 -0.04 3.95 4.07 2oukA1 SER 13 HB3 0.02 -0.02 0.08 -0.04 3.93 3.96 2oukA1 LEU 14 H 0.07 0.50 -0.28 -0.55 8.37 8.11 2oukA1 LEU 14 HA 0.04 0.15 0.76 -0.75 4.35 4.54 2oukA1 LEU 14 HB2 0.05 -0.03 0.06 -0.04 1.64 1.68 2oukA1 LEU 14 HB3 0.13 0.02 0.17 -0.04 1.64 1.92 2oukA1 LEU 14 HG 0.04 0.04 -0.03 -0.04 1.64 1.65 2oukA1 LEU 14 HD13 0.03 -0.01 -0.03 -0.04 0.93 0.88 2oukA1 LEU 14 HD23 0.09 -0.00 -0.35 -0.04 0.89 0.58 2oukA1 GLU 15 H 0.01 0.26 0.05 -0.55 8.60 8.37 2oukA1 GLU 15 HA -0.02 0.03 1.03 -0.75 4.29 4.58 2oukA1 GLU 15 HB2 -0.02 -0.00 -0.07 -0.04 2.09 1.95 2oukA1 GLU 15 HB3 -0.03 0.00 0.10 -0.04 1.99 2.02 2oukA1 GLU 15 HG2 -0.09 0.01 -0.40 -0.04 2.34 1.82 2oukA1 GLU 15 HG3 -0.06 0.05 -0.13 -0.04 2.34 2.16 2oukA1 VAL 16 H 0.02 0.12 0.07 -0.55 8.24 7.90 2oukA1 VAL 16 HA 0.03 0.08 0.36 -0.75 4.13 3.84 2oukA1 VAL 16 HB 0.06 -0.01 -0.01 -0.04 2.12 2.12 2oukA1 VAL 16 HG13 0.09 -0.02 -0.16 -0.04 0.97 0.84 2oukA1 VAL 16 HG23 0.35 0.00 -0.09 -0.04 0.95 1.17 2oukA1 LEU 17 H -0.06 0.32 0.14 -0.55 8.37 8.22 2oukA1 LEU 17 HA -0.13 0.18 0.92 -0.75 4.35 4.57 2oukA1 LEU 17 HB2 -0.05 -0.16 0.04 -0.04 1.64 1.43 2oukA1 LEU 17 HB3 -0.07 0.07 -0.07 -0.04 1.64 1.52 2oukA1 LEU 17 HG 0.01 -0.11 -0.23 -0.04 1.64 1.27 2oukA1 LEU 17 HD13 0.07 0.00 -0.26 -0.04 0.93 0.71 2oukA1 LEU 17 HD23 -0.03 0.07 -0.09 -0.04 0.89 0.80 2oukA1 LYS 18 H -0.35 0.59 0.20 -0.55 8.42 8.31 2oukA1 LYS 18 HA -0.17 0.12 0.96 -0.75 4.32 4.48 2oukA1 LYS 18 HB2 -0.89 0.07 0.03 -0.04 1.87 1.04 2oukA1 LYS 18 HB3 -0.25 -0.04 0.12 -0.04 1.79 1.58 2oukA1 LYS 18 HG2 -0.16 0.01 -0.66 -0.04 1.46 0.61 2oukA1 LYS 18 HG3 -0.27 0.07 -0.32 -0.04 1.46 0.89 2oukA1 LYS 18 HD2 -0.09 -0.06 -0.03 -0.04 1.69 1.46 2oukA1 LYS 18 HD3 -0.07 -0.00 -0.05 -0.04 1.68 1.51 2oukA1 LYS 18 HE2 -0.01 -0.10 -0.01 -0.04 2.99 2.84 2oukA1 LYS 18 HE3 -0.09 0.09 -0.07 -0.04 2.99 2.88 2oukA1 GLY 19 H -0.16 0.20 0.06 -0.55 8.43 7.99 2oukA1 GLY 19 HA2 -0.07 -0.01 0.05 -0.51 4.01 3.46 2oukA1 GLY 19 HA3 -0.03 0.20 0.94 -0.51 4.01 4.60 2oukA1 ILE 20 H -0.09 0.52 0.19 -0.55 8.25 8.32 2oukA1 ILE 20 HA -0.08 0.16 0.73 -0.75 4.18 4.24 2oukA1 ILE 20 HB -0.06 -0.04 0.02 -0.04 1.89 1.76 2oukA1 ILE 20 HG12 -0.14 -0.04 -0.05 -0.04 1.49 1.21 2oukA1 ILE 20 HG13 -0.18 -0.02 -0.14 -0.04 1.21 0.83 2oukA1 ILE 20 HG23 -0.29 -0.00 -0.29 -0.04 0.93 0.31 2oukA1 ILE 20 HD13 -0.19 0.03 -0.33 -0.04 0.88 0.34 2oukA1 ASN 21 H -0.04 0.27 0.11 -0.55 8.53 8.33 2oukA1 ASN 21 HA 0.05 0.24 0.81 -0.75 4.76 5.10 2oukA1 ASN 21 HB2 0.05 0.02 0.17 -0.04 2.88 3.07 2oukA1 ASN 21 HB3 0.17 0.05 0.05 -0.04 2.79 3.02 2oukA1 ASN 21 HD21 -0.04 0.01 -0.07 -0.04 7.03 6.89 2oukA1 ASN 21 HD22 0.01 0.07 -0.03 -0.04 7.74 7.75 2oukA1 VAL 22 H -0.04 0.45 0.18 -0.55 8.24 8.29 2oukA1 VAL 22 HA 0.08 0.17 0.89 -0.75 4.13 4.52 2oukA1 VAL 22 HB 0.12 -0.03 -0.05 -0.04 2.12 2.12 2oukA1 VAL 22 HG13 0.11 0.01 -0.25 -0.04 0.97 0.80 2oukA1 VAL 22 HG23 -0.18 -0.02 -0.31 -0.04 0.95 0.40 2oukA1 HIS 23 H 0.16 0.23 0.05 -0.55 8.41 8.31 2oukA1 HIS 23 HA 0.04 0.34 1.00 -0.75 4.63 5.25 2oukA1 HIS 23 HB2 0.03 -0.02 0.12 -0.04 3.26 3.35 2oukA1 HIS 23 HB3 0.02 0.02 0.04 -0.04 3.20 3.24 2oukA1 HIS 23 HD2 0.04 -0.09 -0.46 -0.04 6.97 6.42 2oukA1 HIS 23 HE1 0.04 -0.03 -0.14 -0.04 7.75 7.58 2oukA1 ILE 24 H 0.03 0.60 0.23 -0.55 8.25 8.55 2oukA1 ILE 24 HA 0.06 0.15 0.94 -0.75 4.18 4.57 2oukA1 ILE 24 HB 0.03 -0.05 0.09 -0.04 1.89 1.93 2oukA1 ILE 24 HG12 0.07 0.04 -0.15 -0.04 1.49 1.41 2oukA1 ILE 24 HG13 0.07 -0.13 -0.30 -0.04 1.21 0.81 2oukA1 ILE 24 HG23 0.05 0.04 -0.15 -0.04 0.93 0.82 2oukA1 ILE 24 HD13 0.09 0.01 -0.13 -0.04 0.88 0.81 2oukA1 ARG 25 H 0.04 0.17 0.17 -0.55 8.46 8.29 2oukA1 ARG 25 HA 0.03 -0.03 0.94 -0.75 4.34 4.54 2oukA1 ARG 25 HB2 0.03 0.04 0.14 -0.04 1.90 2.07 2oukA1 ARG 25 HB3 0.04 -0.03 0.03 -0.04 1.80 1.79 2oukA1 ARG 25 HG2 0.03 -0.08 0.08 -0.04 1.67 1.65 2oukA1 ARG 25 HG3 0.03 0.22 -0.15 -0.04 1.67 1.73 2oukA1 ARG 25 HD2 0.02 0.03 0.00 -0.04 3.22 3.23 2oukA1 ARG 25 HD3 0.02 -0.05 0.00 -0.04 3.22 3.16 2oukA1 GLU 26 H 0.02 0.15 0.20 -0.55 8.60 8.42 2oukA1 GLU 26 HA 0.02 0.04 0.49 -0.75 4.29 4.08 2oukA1 GLU 26 HB2 0.02 0.05 0.20 -0.04 2.09 2.32 2oukA1 GLU 26 HB3 0.02 -0.02 0.16 -0.04 1.99 2.10 2oukA1 GLU 26 HG2 0.02 0.03 -0.13 -0.04 2.34 2.21 2oukA1 GLU 26 HG3 0.02 -0.02 0.16 -0.04 2.34 2.47 2oukA1 GLY 27 H 0.03 0.15 0.21 -0.55 8.43 8.27 2oukA1 GLY 27 HA2 0.03 0.44 0.21 -0.51 4.01 4.18 2oukA1 GLY 27 HA3 0.02 0.03 0.50 -0.51 4.01 4.05 2oukA1 GLU 28 H 0.03 0.27 -0.38 -0.55 8.60 7.98 2oukA1 GLU 28 HA 0.02 0.08 0.58 -0.75 4.29 4.22 2oukA1 GLU 28 HB2 0.04 0.35 0.16 -0.04 2.09 2.60 2oukA1 GLU 28 HB3 0.04 -0.10 -0.07 -0.04 1.99 1.82 2oukA1 GLU 28 HG2 0.02 0.01 0.04 -0.04 2.34 2.37 2oukA1 GLU 28 HG3 0.03 0.06 -0.01 -0.04 2.34 2.37 2oukA1 VAL 29 H 0.02 0.13 0.22 -0.55 8.24 8.06 2oukA1 VAL 29 HA 0.06 0.22 1.02 -0.75 4.13 4.67 2oukA1 VAL 29 HB -0.01 -0.07 0.34 -0.04 2.12 2.34 2oukA1 VAL 29 HG13 0.02 -0.03 -0.19 -0.04 0.97 0.73 2oukA1 VAL 29 HG23 0.02 0.07 -0.02 -0.04 0.95 0.98 2oukA1 VAL 30 H 0.08 0.93 0.30 -0.55 8.24 9.00 2oukA1 VAL 30 HA 0.06 0.23 1.11 -0.75 4.13 4.77 2oukA1 VAL 30 HB 0.09 0.02 0.15 -0.04 2.12 2.34 2oukA1 VAL 30 HG13 0.07 -0.02 -0.24 -0.04 0.97 0.74 2oukA1 VAL 30 HG23 0.05 -0.01 -0.14 -0.04 0.95 0.82 2oukA1 VAL 31 H 0.07 0.61 0.43 -0.55 8.24 8.80 2oukA1 VAL 31 HA 0.13 0.21 1.02 -0.75 4.13 4.73 2oukA1 VAL 31 HB 0.13 0.00 0.16 -0.04 2.12 2.37 2oukA1 VAL 31 HG13 0.18 -0.01 -0.14 -0.04 0.97 0.95 2oukA1 VAL 31 HG23 0.16 -0.01 -0.09 -0.04 0.95 0.96 2oukA1 VAL 32 H 0.10 0.68 0.36 -0.55 8.24 8.82 2oukA1 VAL 32 HA 0.06 0.28 1.11 -0.75 4.13 4.82 2oukA1 VAL 32 HB 0.08 -0.10 0.06 -0.04 2.12 2.12 2oukA1 VAL 32 HG13 -0.01 0.00 -0.10 -0.04 0.97 0.82 2oukA1 VAL 32 HG23 0.11 0.01 -0.22 -0.04 0.95 0.81 2oukA1 ILE 33 H 0.10 0.65 0.42 -0.55 8.25 8.86 2oukA1 ILE 33 HA 0.06 0.18 1.00 -0.75 4.18 4.67 2oukA1 ILE 33 HB 0.37 -0.01 0.13 -0.04 1.89 2.34 2oukA1 ILE 33 HG12 0.48 0.00 -0.35 -0.04 1.49 1.58 2oukA1 ILE 33 HG13 0.41 0.03 -0.13 -0.04 1.21 1.48 2oukA1 ILE 33 HG23 0.24 0.03 -0.26 -0.04 0.93 0.90 2oukA1 ILE 33 HD13 0.17 0.05 -0.13 -0.04 0.88 0.93 2oukA1 GLY 34 H 0.10 0.24 0.21 -0.55 8.43 8.44 2oukA1 GLY 34 HA2 -0.78 0.04 0.40 -0.51 4.01 3.16 2oukA1 GLY 34 HA3 -0.23 0.31 0.75 -0.51 4.01 4.33 2oukA1 PRO 35 HA 0.15 0.07 0.56 -0.51 4.44 4.71 2oukA1 PRO 35 HB2 0.06 0.09 0.10 -0.04 2.28 2.49 2oukA1 PRO 35 HB3 0.11 0.05 0.15 -0.04 2.02 2.29 2oukA1 PRO 35 HG2 -0.07 -0.03 0.08 -0.04 2.03 1.97 2oukA1 PRO 35 HG3 -0.02 0.04 0.12 -0.04 2.03 2.13 2oukA1 PRO 35 HD2 -0.29 0.40 0.42 -0.04 3.68 4.17 2oukA1 PRO 35 HD3 -0.54 0.12 0.23 -0.04 3.65 3.41 2oukA1 SER 36 H 0.10 0.14 0.19 -0.55 8.46 8.34 2oukA1 SER 36 HA 0.07 -0.03 0.42 -0.75 4.49 4.21 2oukA1 SER 36 HB2 0.08 0.05 0.16 -0.04 3.95 4.20 2oukA1 SER 36 HB3 0.06 0.05 0.10 -0.04 3.93 4.10 2oukA1 GLY 37 H 0.03 0.07 0.18 -0.55 8.43 8.17 2oukA1 GLY 37 HA2 0.02 -0.01 0.34 -0.51 4.01 3.85 2oukA1 GLY 37 HA3 0.02 0.18 0.42 -0.51 4.01 4.12 2oukA1 SER 38 H -0.01 0.24 -0.33 -0.55 8.46 7.82 2oukA1 SER 38 HA -0.06 -0.06 0.50 -0.75 4.49 4.11 2oukA1 SER 38 HB2 -0.06 -0.10 -0.08 -0.04 3.95 3.67 2oukA1 SER 38 HB3 -0.14 -0.07 -0.28 -0.04 3.93 3.39 2oukA1 GLY 39 H 0.01 -0.07 -0.22 -0.55 8.43 7.60 2oukA1 GLY 39 HA2 0.05 -0.03 0.14 -0.51 4.01 3.66 2oukA1 GLY 39 HA3 0.00 0.36 0.58 -0.51 4.01 4.44 2oukA1 LYS 40 H 0.02 0.03 -0.10 -0.55 8.42 7.83 2oukA1 LYS 40 HA 0.07 0.19 0.27 -0.75 4.32 4.08 2oukA1 LYS 40 HB2 0.04 -0.09 0.02 -0.04 1.87 1.80 2oukA1 LYS 40 HB3 0.06 0.08 -0.10 -0.04 1.79 1.79 2oukA1 LYS 40 HG2 -0.03 0.07 -0.22 -0.04 1.46 1.24 2oukA1 LYS 40 HG3 -0.02 -0.08 -0.16 -0.04 1.46 1.16 2oukA1 LYS 40 HD2 0.00 0.08 -0.32 -0.04 1.69 1.41 2oukA1 LYS 40 HD3 -0.03 0.05 -0.43 -0.04 1.68 1.24 2oukA1 LYS 40 HE2 0.01 -0.09 -0.10 -0.04 2.99 2.78 2oukA1 LYS 40 HE3 -0.07 0.07 -0.06 -0.04 2.99 2.88 2oukA1 SER 41 H 0.07 0.05 -0.08 -0.55 8.46 7.95 2oukA1 SER 41 HA 0.08 0.14 0.36 -0.75 4.49 4.31 2oukA1 SER 41 HB2 0.08 -0.05 -0.01 -0.04 3.95 3.93 2oukA1 SER 41 HB3 0.09 0.10 -0.07 -0.04 3.93 4.00 2oukA1 THR 42 H 0.10 -0.04 -0.46 -0.55 8.28 7.34 2oukA1 THR 42 HA 0.13 0.10 0.25 -0.75 4.39 4.11 2oukA1 THR 42 HB 0.11 0.07 -0.08 -0.04 4.32 4.38 2oukA1 THR 42 HG23 0.10 0.02 -0.22 -0.04 1.22 1.08 2oukA1 PHE 43 H 0.20 0.44 -0.37 -0.55 8.34 8.05 2oukA1 PHE 43 HA -0.05 0.02 0.22 -0.75 4.62 4.06 2oukA1 PHE 43 HB2 -0.04 0.03 -0.01 -0.04 3.15 3.08 2oukA1 PHE 43 HB3 -0.02 0.15 0.08 -0.04 3.06 3.23 2oukA1 PHE 43 HD2 -0.05 -0.00 -0.14 -0.04 7.28 7.04 2oukA1 PHE 43 HE2 -0.06 -0.01 -0.18 -0.04 7.38 7.09 2oukA1 PHE 43 HZ -0.06 -0.01 -0.18 -0.04 7.32 7.03 2oukA1 LEU 44 H 0.07 0.38 -0.25 -0.55 8.37 8.02 2oukA1 LEU 44 HA -0.37 0.05 0.29 -0.75 4.35 3.56 2oukA1 LEU 44 HB2 0.01 0.06 0.07 -0.04 1.64 1.74 2oukA1 LEU 44 HB3 -0.07 0.01 -0.15 -0.04 1.64 1.39 2oukA1 LEU 44 HG 0.10 0.07 -0.04 -0.04 1.64 1.72 2oukA1 LEU 44 HD13 0.01 -0.01 -0.15 -0.04 0.93 0.75 2oukA1 LEU 44 HD23 -0.03 -0.00 -0.10 -0.04 0.89 0.72 2oukA1 ARG 45 H 0.00 0.51 -0.22 -0.55 8.46 8.20 2oukA1 ARG 45 HA 0.00 0.04 0.34 -0.75 4.34 3.97 2oukA1 ARG 45 HB2 0.07 0.09 -0.02 -0.04 1.90 1.99 2oukA1 ARG 45 HB3 0.07 -0.07 -0.09 -0.04 1.80 1.66 2oukA1 ARG 45 HG2 0.14 0.00 -0.07 -0.04 1.67 1.70 2oukA1 ARG 45 HG3 0.08 0.02 -0.03 -0.04 1.67 1.71 2oukA1 ARG 45 HD2 0.12 -0.06 -0.11 -0.04 3.22 3.14 2oukA1 ARG 45 HD3 0.10 -0.04 -0.21 -0.04 3.22 3.03 2oukA1 CYS 46 H -0.10 0.40 -0.57 -0.55 8.50 7.68 2oukA1 CYS 46 HA 0.02 0.27 0.50 -0.75 4.58 4.61 2oukA1 CYS 46 HB2 -0.18 0.19 0.02 -0.04 2.97 2.97 2oukA1 CYS 46 HB3 -0.22 -0.06 -0.13 -0.04 2.97 2.52 2oukA1 LEU 47 H -0.26 0.34 -0.25 -0.55 8.37 7.65 2oukA1 LEU 47 HA -0.20 0.01 0.33 -0.75 4.35 3.73 2oukA1 LEU 47 HB2 -0.23 0.17 0.04 -0.04 1.64 1.58 2oukA1 LEU 47 HB3 -0.20 -0.03 -0.02 -0.04 1.64 1.34 2oukA1 LEU 47 HG -0.74 0.24 0.03 -0.04 1.64 1.12 2oukA1 LEU 47 HD13 -0.51 -0.03 -0.12 -0.04 0.93 0.23 2oukA1 LEU 47 HD23 -0.46 -0.04 -0.15 -0.04 0.89 0.21 2oukA1 ASN 48 H -0.08 0.14 -0.47 -0.55 8.53 7.58 2oukA1 ASN 48 HA -0.04 0.26 0.86 -0.75 4.76 5.09 2oukA1 ASN 48 HB2 -0.04 0.07 0.02 -0.04 2.88 2.89 2oukA1 ASN 48 HB3 -0.07 0.02 -0.23 -0.04 2.79 2.46 2oukA1 ASN 48 HD21 0.02 -0.08 -0.12 -0.04 7.03 6.81 2oukA1 ASN 48 HD22 -0.04 0.10 -0.16 -0.04 7.74 7.60 2oukA1 LEU 49 H 0.00 0.34 -0.32 -0.55 8.37 7.84 2oukA1 LEU 49 HA 0.05 0.13 0.26 -0.75 4.35 4.03 2oukA1 LEU 49 HB2 0.01 0.17 -0.20 -0.04 1.64 1.58 2oukA1 LEU 49 HB3 0.02 -0.06 0.13 -0.04 1.64 1.69 2oukA1 LEU 49 HG 0.02 0.00 -0.22 -0.04 1.64 1.40 2oukA1 LEU 49 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.64 2oukA1 LEU 49 HD23 0.05 0.04 0.00 -0.04 0.89 0.94 2oukA1 LEU 50 H 0.02 0.16 -0.38 -0.55 8.37 7.63 2oukA1 LEU 50 HA 0.04 0.07 0.52 -0.75 4.35 4.23 2oukA1 LEU 50 HB2 0.07 -0.06 0.08 -0.04 1.64 1.69 2oukA1 LEU 50 HB3 0.07 -0.08 0.01 -0.04 1.64 1.60 2oukA1 LEU 50 HG 0.06 0.14 -0.08 -0.04 1.64 1.73 2oukA1 LEU 50 HD13 0.24 -0.03 -0.07 -0.04 0.93 1.03 2oukA1 LEU 50 HD23 0.06 0.00 -0.02 -0.04 0.89 0.88 2oukA1 GLU 51 H 0.05 0.52 -0.15 -0.55 8.60 8.47 2oukA1 GLU 51 HA 0.07 0.12 0.76 -0.75 4.29 4.49 2oukA1 GLU 51 HB2 0.10 -0.07 -0.24 -0.04 2.09 1.84 2oukA1 GLU 51 HB3 0.07 -0.02 -0.35 -0.04 1.99 1.64 2oukA1 GLU 51 HG2 0.13 -0.13 -0.11 -0.04 2.34 2.19 2oukA1 GLU 51 HG3 0.02 0.32 -0.12 -0.04 2.34 2.52 2oukA1 ASP 52 H 0.03 0.07 0.07 -0.55 8.40 8.02 2oukA1 ASP 52 HA 0.08 0.21 0.72 -0.75 4.63 4.89 2oukA1 ASP 52 HB2 -0.12 0.05 0.12 -0.04 2.71 2.72 2oukA1 ASP 52 HB3 -0.03 0.03 0.02 -0.04 2.70 2.68 2oukA1 PHE 53 H -0.33 0.26 0.17 -0.55 8.34 7.89 2oukA1 PHE 53 HA -0.11 0.07 0.88 -0.75 4.62 4.71 2oukA1 PHE 53 HB2 -0.05 0.08 0.08 -0.04 3.15 3.21 2oukA1 PHE 53 HB3 -0.05 -0.00 -0.20 -0.04 3.06 2.77 2oukA1 PHE 53 HD2 -0.03 0.12 -0.15 -0.04 7.28 7.18 2oukA1 PHE 53 HE2 -0.02 0.20 -0.17 -0.04 7.38 7.35 2oukA1 PHE 53 HZ -0.01 -0.16 -0.04 -0.04 7.32 7.07 2oukA1 ASP 54 H 0.05 0.33 0.41 -0.55 8.40 8.64 2oukA1 ASP 54 HA -0.10 0.16 0.78 -0.75 4.63 4.71 2oukA1 ASP 54 HB2 -0.02 -0.00 -0.03 -0.04 2.71 2.61 2oukA1 ASP 54 HB3 -0.04 0.01 0.03 -0.04 2.70 2.65 2oukA1 GLU 55 H 0.13 0.31 0.28 -0.55 8.60 8.78 2oukA1 GLU 55 HA 0.06 0.24 0.93 -0.75 4.29 4.76 2oukA1 GLU 55 HB2 0.02 -0.08 0.03 -0.04 2.09 2.02 2oukA1 GLU 55 HB3 0.03 -0.01 0.13 -0.04 1.99 2.10 2oukA1 GLU 55 HG2 0.01 0.08 -0.04 -0.04 2.34 2.35 2oukA1 GLU 55 HG3 -0.00 -0.11 -0.49 -0.04 2.34 1.70 2oukA1 GLY 56 H 0.08 0.02 0.15 -0.55 8.43 8.14 2oukA1 GLY 56 HA2 0.08 -0.06 0.33 -0.51 4.01 3.85 2oukA1 GLY 56 HA3 0.05 0.26 0.33 -0.51 4.01 4.13 2oukA1 GLU 57 H 0.12 0.35 0.26 -0.55 8.60 8.79 2oukA1 GLU 57 HA 0.27 0.21 0.86 -0.75 4.29 4.88 2oukA1 GLU 57 HB2 0.10 -0.02 0.00 -0.04 2.09 2.13 2oukA1 GLU 57 HB3 0.13 0.05 -0.11 -0.04 1.99 2.01 2oukA1 GLU 57 HG2 0.17 -0.02 -0.03 -0.04 2.34 2.42 2oukA1 GLU 57 HG3 0.12 -0.04 -0.01 -0.04 2.34 2.36 2oukA1 ILE 58 H 0.10 0.18 0.15 -0.55 8.25 8.13 2oukA1 ILE 58 HA -0.10 0.32 1.07 -0.75 4.18 4.72 2oukA1 ILE 58 HB -0.18 -0.03 0.09 -0.04 1.89 1.73 2oukA1 ILE 58 HG12 -0.30 -0.02 -0.12 -0.04 1.49 1.01 2oukA1 ILE 58 HG13 -0.70 -0.07 -0.49 -0.04 1.21 -0.09 2oukA1 ILE 58 HG23 -0.15 0.01 -0.23 -0.04 0.93 0.52 2oukA1 ILE 58 HD13 -0.71 0.01 -0.22 -0.04 0.88 -0.08 2oukA1 ILE 59 H -0.04 0.63 0.22 -0.55 8.25 8.50 2oukA1 ILE 59 HA 0.00 0.33 0.87 -0.75 4.18 4.63 2oukA1 ILE 59 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 2oukA1 ILE 59 HG12 0.02 0.02 -0.16 -0.04 1.49 1.33 2oukA1 ILE 59 HG13 0.02 -0.01 -0.23 -0.04 1.21 0.95 2oukA1 ILE 59 HG23 0.01 -0.02 -0.55 -0.04 0.93 0.33 2oukA1 ILE 59 HD13 0.03 -0.07 -0.40 -0.04 0.88 0.39 2oukA1 ILE 60 H -0.01 0.66 0.14 -0.55 8.25 8.49 2oukA1 ILE 60 HA -0.03 0.25 0.99 -0.75 4.18 4.64 2oukA1 ILE 60 HB -0.02 -0.02 0.18 -0.04 1.89 1.99 2oukA1 ILE 60 HG12 -0.04 -0.08 -0.07 -0.04 1.49 1.26 2oukA1 ILE 60 HG13 -0.05 0.26 0.08 -0.04 1.21 1.46 2oukA1 ILE 60 HG23 -0.03 0.01 -0.04 -0.04 0.93 0.83 2oukA1 ILE 60 HD13 -0.08 -0.03 -0.12 -0.04 0.88 0.60 2oukA1 ASP 61 H -0.01 0.63 0.21 -0.55 8.40 8.69 2oukA1 ASP 61 HA 0.00 0.16 0.31 -0.75 4.63 4.35 2oukA1 ASP 61 HB2 0.00 0.01 0.10 -0.04 2.71 2.78 2oukA1 ASP 61 HB3 -0.00 0.05 0.03 -0.04 2.70 2.74 2oukA1 GLY 62 H 0.00 0.11 -0.38 -0.55 8.43 7.62 2oukA1 GLY 62 HA2 0.01 -0.06 0.22 -0.51 4.01 3.67 2oukA1 GLY 62 HA3 0.01 0.16 0.47 -0.51 4.01 4.13 2oukA1 ILE 63 H 0.00 0.80 -0.57 -0.55 8.25 7.93 2oukA1 ILE 63 HA 0.01 0.06 0.61 -0.75 4.18 4.11 2oukA1 ILE 63 HB -0.00 0.01 0.15 -0.04 1.89 2.00 2oukA1 ILE 63 HG12 0.00 -0.07 -0.05 -0.04 1.49 1.34 2oukA1 ILE 63 HG13 0.00 0.23 0.02 -0.04 1.21 1.41 2oukA1 ILE 63 HG23 0.01 -0.02 -0.24 -0.04 0.93 0.63 2oukA1 ILE 63 HD13 -0.00 -0.02 -0.04 -0.04 0.88 0.78 2oukA1 ASN 64 H 0.02 0.19 0.20 -0.55 8.53 8.39 2oukA1 ASN 64 HA 0.03 0.18 0.64 -0.75 4.76 4.86 2oukA1 ASN 64 HB2 0.03 0.08 0.11 -0.04 2.88 3.05 2oukA1 ASN 64 HB3 0.03 -0.07 0.21 -0.04 2.79 2.92 2oukA1 ASN 64 HD21 0.05 0.01 -0.04 -0.04 7.03 7.01 2oukA1 ASN 64 HD22 0.03 0.04 -0.02 -0.04 7.74 7.75 2oukA1 LEU 65 H 0.07 0.66 0.40 -0.55 8.37 8.96 2oukA1 LEU 65 HA 0.05 0.07 0.32 -0.75 4.35 4.04 2oukA1 LEU 65 HB2 0.23 -0.05 0.14 -0.04 1.64 1.91 2oukA1 LEU 65 HB3 0.16 0.00 0.10 -0.04 1.64 1.85 2oukA1 LEU 65 HG 0.02 0.07 0.04 -0.04 1.64 1.73 2oukA1 LEU 65 HD13 -0.00 0.01 -0.02 -0.04 0.93 0.88 2oukA1 LEU 65 HD23 0.01 -0.01 -0.09 -0.04 0.89 0.77 2oukA1 LYS 66 H 0.08 -0.02 -0.35 -0.55 8.42 7.57 2oukA1 LYS 66 HA -0.02 0.31 0.97 -0.75 4.32 4.82 2oukA1 LYS 66 HB2 0.03 -0.07 0.03 -0.04 1.87 1.82 2oukA1 LYS 66 HB3 -0.05 -0.01 0.11 -0.04 1.79 1.80 2oukA1 LYS 66 HG2 -0.19 0.05 0.03 -0.04 1.46 1.31 2oukA1 LYS 66 HG3 -0.18 -0.04 -0.18 -0.04 1.46 1.02 2oukA1 LYS 66 HD2 -0.25 0.02 -0.03 -0.04 1.69 1.38 2oukA1 LYS 66 HD3 -0.21 -0.02 0.01 -0.04 1.68 1.41 2oukA1 LYS 66 HE2 -0.52 -0.04 0.04 -0.04 2.99 2.42 2oukA1 LYS 66 HE3 -1.79 -0.09 -0.02 -0.04 2.99 1.05 2oukA1 ALA 67 H 0.02 0.38 -0.15 -0.55 8.40 8.11 2oukA1 ALA 67 HA 0.00 0.02 0.48 -0.75 4.34 4.09 2oukA1 ALA 67 HB3 0.01 -0.00 0.11 -0.04 1.41 1.49 2oukA1 LYS 68 H -0.00 0.10 0.19 -0.55 8.42 8.15 2oukA1 LYS 68 HA -0.01 0.19 0.44 -0.75 4.32 4.19 2oukA1 LYS 68 HB2 -0.00 -0.05 0.12 -0.04 1.87 1.89 2oukA1 LYS 68 HB3 -0.01 0.02 0.09 -0.04 1.79 1.86 2oukA1 LYS 68 HG2 -0.01 0.05 0.08 -0.04 1.46 1.53 2oukA1 LYS 68 HG3 -0.01 -0.00 0.11 -0.04 1.46 1.52 2oukA1 LYS 68 HD2 -0.01 -0.02 0.05 -0.04 1.69 1.67 2oukA1 LYS 68 HD3 -0.01 0.00 0.04 -0.04 1.68 1.67 2oukA1 LYS 68 HE2 -0.01 0.02 0.03 -0.04 2.99 2.99 2oukA1 LYS 68 HE3 -0.01 0.00 0.04 -0.04 2.99 2.98 2oukA1 ASP 69 H -0.00 -0.00 -0.32 -0.55 8.40 7.53 2oukA1 ASP 69 HA -0.00 0.20 0.71 -0.75 4.63 4.78 2oukA1 ASP 69 HB2 -0.00 0.02 0.13 -0.04 2.71 2.82 2oukA1 ASP 69 HB3 -0.00 -0.04 0.02 -0.04 2.70 2.63 2oukA1 THR 70 H -0.00 0.41 -0.50 -0.55 8.28 7.65 2oukA1 THR 70 HA 0.00 0.07 0.70 -0.75 4.39 4.40 2oukA1 THR 70 HB 0.01 0.24 -0.01 -0.04 4.32 4.52 2oukA1 THR 70 HG23 0.01 -0.04 -0.19 -0.04 1.22 0.96 2oukA1 ASN 71 H -0.00 0.21 0.20 -0.55 8.53 8.39 2oukA1 ASN 71 HA -0.00 0.20 0.60 -0.75 4.76 4.81 2oukA1 ASN 71 HB2 -0.01 -0.08 0.08 -0.04 2.88 2.84 2oukA1 ASN 71 HB3 -0.01 0.21 -0.16 -0.04 2.79 2.79 2oukA1 ASN 71 HD21 -0.01 0.04 -0.06 -0.04 7.03 6.96 2oukA1 ASN 71 HD22 -0.01 0.09 -0.24 -0.04 7.74 7.55 2oukA1 LEU 72 H -0.00 0.22 0.13 -0.55 8.37 8.18 2oukA1 LEU 72 HA -0.00 0.12 0.34 -0.75 4.35 4.06 2oukA1 LEU 72 HB2 -0.00 0.06 0.15 -0.04 1.64 1.81 2oukA1 LEU 72 HB3 -0.01 -0.05 0.11 -0.04 1.64 1.66 2oukA1 LEU 72 HG -0.00 0.01 -0.15 -0.04 1.64 1.45 2oukA1 LEU 72 HD13 0.01 0.01 0.03 -0.04 0.93 0.94 2oukA1 LEU 72 HD23 0.00 0.00 -0.00 -0.04 0.89 0.86 2oukA1 ASN 73 H -0.01 0.08 -0.19 -0.55 8.53 7.86 2oukA1 ASN 73 HA -0.03 0.11 0.45 -0.75 4.76 4.54 2oukA1 ASN 73 HB2 -0.02 -0.05 0.05 -0.04 2.88 2.82 2oukA1 ASN 73 HB3 -0.03 0.10 -0.05 -0.04 2.79 2.76 2oukA1 ASN 73 HD21 -0.03 0.01 -0.01 -0.04 7.03 6.96 2oukA1 ASN 73 HD22 -0.03 0.04 -0.00 -0.04 7.74 7.71 2oukA1 LYS 74 H -0.01 0.23 -0.13 -0.55 8.42 7.95 2oukA1 LYS 74 HA -0.02 0.11 0.46 -0.75 4.32 4.11 2oukA1 LYS 74 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.95 2oukA1 LYS 74 HB3 -0.01 -0.03 0.18 -0.04 1.79 1.89 2oukA1 LYS 74 HG2 -0.00 0.02 -0.09 -0.04 1.46 1.35 2oukA1 LYS 74 HG3 -0.01 0.02 0.07 -0.04 1.46 1.51 2oukA1 LYS 74 HD2 -0.00 0.07 0.08 -0.04 1.69 1.80 2oukA1 LYS 74 HD3 -0.00 -0.07 0.04 -0.04 1.68 1.60 2oukA1 LYS 74 HE2 0.00 -0.01 -0.03 -0.04 2.99 2.91 2oukA1 LYS 74 HE3 0.00 0.01 0.00 -0.04 2.99 2.96 2oukA1 VAL 75 H -0.01 0.32 -0.12 -0.55 8.24 7.88 2oukA1 VAL 75 HA -0.01 0.08 0.51 -0.75 4.13 3.96 2oukA1 VAL 75 HB -0.01 0.08 0.05 -0.04 2.12 2.19 2oukA1 VAL 75 HG13 -0.02 -0.00 -0.16 -0.04 0.97 0.75 2oukA1 VAL 75 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 2oukA1 ARG 76 H -0.02 0.57 -0.01 -0.55 8.46 8.44 2oukA1 ARG 76 HA -0.03 0.16 0.44 -0.75 4.34 4.16 2oukA1 ARG 76 HB2 -0.03 0.01 0.15 -0.04 1.90 1.99 2oukA1 ARG 76 HB3 -0.04 -0.02 0.07 -0.04 1.80 1.76 2oukA1 ARG 76 HG2 -0.01 -0.01 0.08 -0.04 1.67 1.69 2oukA1 ARG 76 HG3 -0.01 0.10 0.10 -0.04 1.67 1.81 2oukA1 ARG 76 HD2 -0.00 -0.07 -0.03 -0.04 3.22 3.08 2oukA1 ARG 76 HD3 -0.02 -0.09 -0.17 -0.04 3.22 2.91 2oukA1 GLU 77 H -0.03 0.19 -0.73 -0.55 8.60 7.48 2oukA1 GLU 77 HA -0.05 0.13 0.54 -0.75 4.29 4.16 2oukA1 GLU 77 HB2 -0.02 0.15 0.11 -0.04 2.09 2.28 2oukA1 GLU 77 HB3 -0.02 -0.03 0.08 -0.04 1.99 1.98 2oukA1 GLU 77 HG2 -0.07 -0.04 0.01 -0.04 2.34 2.19 2oukA1 GLU 77 HG3 -0.05 0.33 0.09 -0.04 2.34 2.67 2oukA1 GLU 78 H -0.02 0.42 -0.17 -0.55 8.60 8.28 2oukA1 GLU 78 HA -0.01 0.16 1.03 -0.75 4.29 4.72 2oukA1 GLU 78 HB2 -0.02 0.06 0.17 -0.04 2.09 2.27 2oukA1 GLU 78 HB3 -0.01 -0.11 0.07 -0.04 1.99 1.90 2oukA1 GLU 78 HG2 -0.01 0.09 -0.01 -0.04 2.34 2.37 2oukA1 GLU 78 HG3 -0.00 0.00 0.04 -0.04 2.34 2.34 2oukA1 VAL 79 H -0.03 0.57 0.19 -0.55 8.24 8.42 2oukA1 VAL 79 HA -0.04 0.22 1.20 -0.75 4.13 4.76 2oukA1 VAL 79 HB -0.05 -0.05 -0.04 -0.04 2.12 1.94 2oukA1 VAL 79 HG13 -0.08 -0.00 -0.16 -0.04 0.97 0.68 2oukA1 VAL 79 HG23 -0.04 0.04 -0.11 -0.04 0.95 0.79 2oukA1 GLY 80 H -0.08 0.67 0.40 -0.55 8.43 8.87 2oukA1 GLY 80 HA2 -0.09 0.19 0.95 -0.51 4.01 4.55 2oukA1 GLY 80 HA3 -0.11 0.09 0.33 -0.51 4.01 3.81 2oukA1 MET 81 H -0.17 0.25 0.22 -0.55 8.47 8.22 2oukA1 MET 81 HA -0.42 0.28 0.94 -0.75 4.52 4.57 2oukA1 MET 81 HB2 -0.26 0.05 -0.21 -0.04 2.15 1.69 2oukA1 MET 81 HB3 -0.33 -0.02 -0.04 -0.04 2.03 1.60 2oukA1 MET 81 HG2 -1.61 -0.07 -0.44 -0.04 2.63 0.47 2oukA1 MET 81 HG3 -0.56 0.04 -0.09 -0.04 2.56 1.91 2oukA1 MET 81 HE3 -0.14 -0.02 -0.28 -0.04 2.10 1.63 2oukA1 VAL 82 H -0.59 0.65 0.35 -0.55 8.24 8.10 2oukA1 VAL 82 HA -0.23 0.13 0.82 -0.75 4.13 4.10 2oukA1 VAL 82 HB -0.46 -0.05 0.13 -0.04 2.12 1.69 2oukA1 VAL 82 HG13 0.05 -0.00 -0.09 -0.04 0.97 0.89 2oukA1 VAL 82 HG23 -0.29 0.02 -0.20 -0.04 0.95 0.44 2oukA1 PHE 83 H 0.14 0.17 0.05 -0.55 8.34 8.15 2oukA1 PHE 83 HA 0.02 0.18 0.92 -0.75 4.62 4.98 2oukA1 PHE 83 HB2 0.01 0.06 -0.17 -0.04 3.15 3.00 2oukA1 PHE 83 HB3 0.00 -0.12 0.06 -0.04 3.06 2.96 2oukA1 PHE 83 HD2 -0.01 -0.03 -0.06 -0.04 7.28 7.14 2oukA1 PHE 83 HE2 -0.03 0.04 -0.09 -0.04 7.38 7.26 2oukA1 PHE 83 HZ -0.03 0.06 -0.10 -0.04 7.32 7.20 2oukA1 GLN 84 H 0.21 0.09 0.14 -0.55 8.47 8.36 2oukA1 GLN 84 HA 0.14 0.20 0.47 -0.75 4.36 4.41 2oukA1 GLN 84 HB2 0.11 0.05 0.16 -0.04 2.15 2.42 2oukA1 GLN 84 HB3 0.07 -0.07 0.07 -0.04 2.02 2.06 2oukA1 GLN 84 HG2 0.06 -0.04 -0.05 -0.04 2.40 2.32 2oukA1 GLN 84 HG3 0.09 0.08 0.16 -0.04 2.39 2.68 2oukA1 GLN 84 HE21 0.07 -0.02 -0.03 -0.04 6.97 6.95 2oukA1 GLN 84 HE22 0.09 0.03 0.00 -0.04 7.69 7.76 2oukA1 ARG 85 H 0.08 0.04 -0.22 -0.55 8.46 7.81 2oukA1 ARG 85 HA -0.31 0.21 1.03 -0.75 4.34 4.51 2oukA1 ARG 85 HB2 -0.10 -0.05 0.10 -0.04 1.90 1.81 2oukA1 ARG 85 HB3 -0.21 0.08 0.01 -0.04 1.80 1.65 2oukA1 ARG 85 HG2 -0.15 0.09 -0.09 -0.04 1.67 1.48 2oukA1 ARG 85 HG3 -0.04 -0.12 -0.35 -0.04 1.67 1.11 2oukA1 ARG 85 HD2 -0.05 -0.04 -0.05 -0.04 3.22 3.04 2oukA1 ARG 85 HD3 -0.10 0.03 -0.03 -0.04 3.22 3.08 2oukA1 PHE 86 H -0.39 0.20 -0.04 -0.55 8.34 7.56 2oukA1 PHE 86 HA 0.05 0.03 0.40 -0.75 4.62 4.34 2oukA1 PHE 86 HB2 0.01 0.02 -0.11 -0.04 3.15 3.03 2oukA1 PHE 86 HB3 0.04 0.05 0.04 -0.04 3.06 3.14 2oukA1 PHE 86 HD2 0.02 0.08 -0.14 -0.04 7.28 7.20 2oukA1 PHE 86 HE2 0.02 0.02 -0.02 -0.04 7.38 7.35 2oukA1 PHE 86 HZ 0.01 -0.11 0.05 -0.04 7.32 7.23 2oukA1 ASN 87 H 0.08 0.24 0.14 -0.55 8.53 8.45 2oukA1 ASN 87 HA 0.00 0.11 0.76 -0.75 4.76 4.88 2oukA1 ASN 87 HB2 -0.09 0.08 -0.14 -0.04 2.88 2.69 2oukA1 ASN 87 HB3 -0.10 -0.01 0.07 -0.04 2.79 2.71 2oukA1 ASN 87 HD21 -0.11 -0.02 -0.16 -0.04 7.03 6.70 2oukA1 ASN 87 HD22 -0.23 -0.02 -0.15 -0.04 7.74 7.31 2oukA1 LEU 88 H 0.02 0.21 0.12 -0.55 8.37 8.17 2oukA1 LEU 88 HA -0.21 0.22 0.87 -0.75 4.35 4.49 2oukA1 LEU 88 HB2 0.06 -0.03 -0.07 -0.04 1.64 1.56 2oukA1 LEU 88 HB3 0.03 0.04 -0.00 -0.04 1.64 1.66 2oukA1 LEU 88 HG 0.09 -0.12 -0.43 -0.04 1.64 1.14 2oukA1 LEU 88 HD13 0.03 0.04 -0.04 -0.04 0.93 0.91 2oukA1 LEU 88 HD23 -0.01 0.05 -0.08 -0.04 0.89 0.81 2oukA1 PHE 89 H -0.02 0.20 0.12 -0.55 8.34 8.09 2oukA1 PHE 89 HA 0.19 0.21 0.79 -0.75 4.62 5.05 2oukA1 PHE 89 HB2 0.11 0.03 0.19 -0.04 3.15 3.43 2oukA1 PHE 89 HB3 0.18 -0.08 0.06 -0.04 3.06 3.17 2oukA1 PHE 89 HD2 0.05 0.02 0.00 -0.04 7.28 7.31 2oukA1 PHE 89 HE2 -0.00 0.03 -0.03 -0.04 7.38 7.33 2oukA1 PHE 89 HZ -0.01 0.02 -0.03 -0.04 7.32 7.26 2oukA1 PRO 90 HA 0.18 0.06 0.49 -0.51 4.44 4.66 2oukA1 PRO 90 HB2 -0.04 0.04 0.05 -0.04 2.28 2.29 2oukA1 PRO 90 HB3 0.06 -0.03 0.04 -0.04 2.02 2.05 2oukA1 PRO 90 HG2 -0.31 0.04 0.01 -0.04 2.03 1.72 2oukA1 PRO 90 HG3 -0.01 0.07 0.06 -0.04 2.03 2.10 2oukA1 PRO 90 HD2 0.40 0.08 0.30 -0.04 3.68 4.41 2oukA1 PRO 90 HD3 0.16 0.35 0.18 -0.04 3.65 4.31 2oukA1 HIS 91 H 0.51 0.04 -0.37 -0.55 8.41 8.04 2oukA1 HIS 91 HA -0.01 0.09 0.43 -0.75 4.63 4.39 2oukA1 HIS 91 HB2 0.01 0.01 -0.07 -0.04 3.26 3.18 2oukA1 HIS 91 HB3 -0.01 0.02 0.05 -0.04 3.20 3.22 2oukA1 HIS 91 HD2 -0.02 0.02 -0.00 -0.04 6.97 6.92 2oukA1 HIS 91 HE1 0.12 0.04 0.04 -0.04 7.75 7.90 2oukA1 MET 92 H 0.32 0.27 -0.30 -0.55 8.47 8.20 2oukA1 MET 92 HA 0.32 0.18 0.85 -0.75 4.52 5.12 2oukA1 MET 92 HB2 0.15 -0.08 0.06 -0.04 2.15 2.24 2oukA1 MET 92 HB3 0.14 0.01 -0.14 -0.04 2.03 1.99 2oukA1 MET 92 HG2 0.28 -0.06 -0.02 -0.04 2.63 2.79 2oukA1 MET 92 HG3 0.19 0.11 -0.24 -0.04 2.56 2.58 2oukA1 MET 92 HE3 -0.10 -0.02 -0.07 -0.04 2.10 1.87 2oukA1 THR 93 H 0.13 0.07 0.12 -0.55 8.28 8.05 2oukA1 THR 93 HA -0.35 0.24 0.40 -0.75 4.39 3.92 2oukA1 THR 93 HB -0.17 0.21 0.26 -0.04 4.32 4.58 2oukA1 THR 93 HG23 -0.29 0.03 0.01 -0.04 1.22 0.93 2oukA1 VAL 94 H -0.13 0.70 0.25 -0.55 8.24 8.51 2oukA1 VAL 94 HA 0.00 0.02 0.41 -0.75 4.13 3.81 2oukA1 VAL 94 HB -0.09 0.16 0.09 -0.04 2.12 2.24 2oukA1 VAL 94 HG13 -0.04 -0.02 -0.19 -0.04 0.97 0.68 2oukA1 VAL 94 HG23 -0.03 0.00 -0.15 -0.04 0.95 0.73 2oukA1 LEU 95 H -0.08 0.48 -0.03 -0.55 8.37 8.20 2oukA1 LEU 95 HA -0.02 0.07 0.36 -0.75 4.35 4.01 2oukA1 LEU 95 HB2 -0.14 0.02 0.12 -0.04 1.64 1.61 2oukA1 LEU 95 HB3 -0.02 -0.03 0.09 -0.04 1.64 1.63 2oukA1 LEU 95 HG 0.03 -0.02 -0.20 -0.04 1.64 1.41 2oukA1 LEU 95 HD13 -0.01 0.01 0.03 -0.04 0.93 0.91 2oukA1 LEU 95 HD23 0.06 -0.01 -0.04 -0.04 0.89 0.86 2oukA1 ASN 96 H 0.03 0.11 -0.26 -0.55 8.53 7.87 2oukA1 ASN 96 HA 0.06 0.05 0.42 -0.75 4.76 4.53 2oukA1 ASN 96 HB2 0.08 0.00 0.08 -0.04 2.88 3.01 2oukA1 ASN 96 HB3 0.09 0.03 -0.02 -0.04 2.79 2.84 2oukA1 ASN 96 HD21 0.07 0.03 0.01 -0.04 7.03 7.11 2oukA1 ASN 96 HD22 0.10 -0.08 0.07 -0.04 7.74 7.78 2oukA1 ASN 97 H 0.07 0.51 -0.30 -0.55 8.53 8.27 2oukA1 ASN 97 HA 0.16 -0.01 0.42 -0.75 4.76 4.58 2oukA1 ASN 97 HB2 0.06 0.16 0.16 -0.04 2.88 3.21 2oukA1 ASN 97 HB3 0.05 -0.03 0.00 -0.04 2.79 2.77 2oukA1 ASN 97 HD21 0.21 0.45 0.07 -0.04 7.03 7.72 2oukA1 ASN 97 HD22 0.11 0.29 -0.38 -0.04 7.74 7.72 2oukA1 ILE 98 H 0.04 0.31 -0.34 -0.55 8.25 7.71 2oukA1 ILE 98 HA 0.03 0.08 0.58 -0.75 4.18 4.12 2oukA1 ILE 98 HB 0.03 0.07 0.17 -0.04 1.89 2.11 2oukA1 ILE 98 HG12 0.01 0.00 -0.12 -0.04 1.49 1.35 2oukA1 ILE 98 HG13 0.01 0.06 0.00 -0.04 1.21 1.25 2oukA1 ILE 98 HG23 0.04 0.01 -0.13 -0.04 0.93 0.81 2oukA1 ILE 98 HD13 -0.00 -0.04 -0.12 -0.04 0.88 0.68 2oukA1 THR 99 H 0.06 0.47 0.03 -0.55 8.28 8.29 2oukA1 THR 99 HA 0.08 0.13 0.38 -0.75 4.39 4.23 2oukA1 THR 99 HB 0.10 -0.07 0.01 -0.04 4.32 4.32 2oukA1 THR 99 HG23 0.08 0.05 -0.14 -0.04 1.22 1.18 2oukA1 LEU 100 H 0.06 0.28 -0.58 -0.55 8.37 7.59 2oukA1 LEU 100 HA 0.04 -0.03 0.33 -0.75 4.35 3.93 2oukA1 LEU 100 HB2 0.10 0.20 0.14 -0.04 1.64 2.04 2oukA1 LEU 100 HB3 0.09 -0.01 0.11 -0.04 1.64 1.79 2oukA1 LEU 100 HG 0.05 -0.02 -0.14 -0.04 1.64 1.50 2oukA1 LEU 100 HD13 0.03 -0.02 0.00 -0.04 0.93 0.90 2oukA1 LEU 100 HD23 0.19 -0.01 -0.00 -0.04 0.89 1.02 2oukA1 ALA 101 H 0.02 0.24 -0.07 -0.55 8.40 8.04 2oukA1 ALA 101 HA -0.03 -0.02 0.38 -0.75 4.34 3.92 2oukA1 ALA 101 HB3 -0.03 0.04 0.07 -0.04 1.41 1.45 2oukA1 PRO 102 HA -0.44 0.02 0.47 -0.51 4.44 3.97 2oukA1 PRO 102 HB2 -0.37 -0.05 -0.05 -0.04 2.28 1.77 2oukA1 PRO 102 HB3 -0.50 0.23 -0.01 -0.04 2.02 1.70 2oukA1 PRO 102 HG2 0.03 -0.00 0.04 -0.04 2.03 2.06 2oukA1 PRO 102 HG3 0.04 0.08 -0.03 -0.04 2.03 2.09 2oukA1 PRO 102 HD2 -0.02 0.05 -0.13 -0.04 3.68 3.54 2oukA1 PRO 102 HD3 -0.07 0.14 -0.03 -0.04 3.65 3.64 2oukA1 MET 103 H -0.04 0.61 -0.24 -0.55 8.47 8.25 2oukA1 MET 103 HA 0.00 0.01 0.35 -0.75 4.52 4.13 2oukA1 MET 103 HB2 0.02 0.20 0.13 -0.04 2.15 2.46 2oukA1 MET 103 HB3 0.03 -0.08 -0.05 -0.04 2.03 1.90 2oukA1 MET 103 HG2 0.13 0.14 -0.13 -0.04 2.63 2.73 2oukA1 MET 103 HG3 0.12 -0.02 -0.02 -0.04 2.56 2.60 2oukA1 MET 103 HE3 0.06 -0.04 -0.01 -0.04 2.10 2.07 2oukA1 LYS 104 H -0.05 0.45 -0.10 -0.55 8.42 8.16 2oukA1 LYS 104 HA -0.03 0.03 0.48 -0.75 4.32 4.05 2oukA1 LYS 104 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.88 2oukA1 LYS 104 HB3 -0.04 0.05 0.16 -0.04 1.79 1.92 2oukA1 LYS 104 HG2 -0.03 0.01 -0.20 -0.04 1.46 1.20 2oukA1 LYS 104 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 2oukA1 LYS 104 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 2oukA1 LYS 104 HD3 -0.01 -0.01 -0.03 -0.04 1.68 1.59 2oukA1 LYS 104 HE2 -0.02 -0.01 -0.03 -0.04 2.99 2.90 2oukA1 LYS 104 HE3 -0.02 -0.00 -0.01 -0.04 2.99 2.92 2oukA1 VAL 105 H -0.12 0.60 0.05 -0.55 8.24 8.21 2oukA1 VAL 105 HA -0.08 0.07 0.64 -0.75 4.13 4.00 2oukA1 VAL 105 HB -0.17 0.05 0.14 -0.04 2.12 2.10 2oukA1 VAL 105 HG13 -0.10 0.00 -0.12 -0.04 0.97 0.72 2oukA1 VAL 105 HG23 -0.07 -0.02 0.02 -0.04 0.95 0.85 2oukA1 ARG 106 H -0.36 0.30 0.14 -0.55 8.46 7.99 2oukA1 ARG 106 HA -0.20 0.09 0.53 -0.75 4.34 4.00 2oukA1 ARG 106 HB2 -1.33 0.11 0.16 -0.04 1.90 0.80 2oukA1 ARG 106 HB3 -0.87 -0.07 0.14 -0.04 1.80 0.96 2oukA1 ARG 106 HG2 -0.27 -0.01 0.04 -0.04 1.67 1.39 2oukA1 ARG 106 HG3 -0.46 -0.04 0.07 -0.04 1.67 1.20 2oukA1 ARG 106 HD2 -1.50 -0.03 0.04 -0.04 3.22 1.69 2oukA1 ARG 106 HD3 -0.22 -0.07 0.04 -0.04 3.22 2.93 2oukA1 LYS 107 H -0.15 0.15 -0.75 -0.55 8.42 7.13 2oukA1 LYS 107 HA -0.01 0.30 0.29 -0.75 4.32 4.14 2oukA1 LYS 107 HB2 0.05 0.11 -0.04 -0.04 1.87 1.94 2oukA1 LYS 107 HB3 0.04 -0.13 0.14 -0.04 1.79 1.79 2oukA1 LYS 107 HG2 -0.03 0.16 -0.38 -0.04 1.46 1.16 2oukA1 LYS 107 HG3 0.00 -0.12 -0.08 -0.04 1.46 1.23 2oukA1 LYS 107 HD2 -0.00 -0.15 0.03 -0.04 1.69 1.52 2oukA1 LYS 107 HD3 -0.03 0.21 -0.04 -0.04 1.68 1.77 2oukA1 LYS 107 HE2 -0.03 0.16 0.10 -0.04 2.99 3.17 2oukA1 LYS 107 HE3 -0.01 -0.16 0.03 -0.04 2.99 2.81 2oukA1 TRP 108 H -0.06 0.12 -0.47 -0.55 7.97 7.01 2oukA1 TRP 108 HA 0.01 0.09 0.37 -0.75 4.62 4.33 2oukA1 TRP 108 HB2 0.01 -0.07 -0.14 -0.04 3.23 2.99 2oukA1 TRP 108 HB3 0.01 -0.07 -0.06 -0.04 3.23 3.07 2oukA1 TRP 108 HD1 0.01 0.08 -0.08 -0.04 7.22 7.18 2oukA1 TRP 108 HE1 0.01 0.01 0.00 -0.04 10.20 10.18 2oukA1 TRP 108 HE3 0.01 -0.15 -0.10 -0.04 7.59 7.32 2oukA1 TRP 108 HZ2 0.00 0.04 -0.01 -0.04 7.44 7.43 2oukA1 TRP 108 HZ3 0.01 0.03 0.03 -0.04 7.13 7.15 2oukA1 TRP 108 HH2 0.00 0.11 -0.01 -0.04 7.19 7.25 2oukA1 PRO 109 HA 0.09 0.12 0.51 -0.51 4.44 4.65 2oukA1 PRO 109 HB2 0.04 -0.20 0.10 -0.04 2.28 2.18 2oukA1 PRO 109 HB3 0.05 0.03 0.14 -0.04 2.02 2.20 2oukA1 PRO 109 HG2 0.04 0.02 0.11 -0.04 2.03 2.16 2oukA1 PRO 109 HG3 0.07 0.15 0.11 -0.04 2.03 2.32 2oukA1 PRO 109 HD2 0.06 -0.00 0.23 -0.04 3.68 3.93 2oukA1 PRO 109 HD3 0.17 0.29 0.26 -0.04 3.65 4.32 2oukA1 ARG 110 H 0.07 0.19 0.17 -0.55 8.46 8.33 2oukA1 ARG 110 HA 0.10 0.13 0.32 -0.75 4.34 4.13 2oukA1 ARG 110 HB2 0.05 0.09 0.12 -0.04 1.90 2.13 2oukA1 ARG 110 HB3 0.05 -0.04 0.13 -0.04 1.80 1.89 2oukA1 ARG 110 HG2 0.05 -0.01 -0.26 -0.04 1.67 1.41 2oukA1 ARG 110 HG3 0.06 -0.02 -0.03 -0.04 1.67 1.64 2oukA1 ARG 110 HD2 0.04 0.01 -0.01 -0.04 3.22 3.21 2oukA1 ARG 110 HD3 0.05 -0.01 -0.04 -0.04 3.22 3.17 2oukA1 GLU 111 H 0.04 0.10 -0.21 -0.55 8.60 7.98 2oukA1 GLU 111 HA 0.03 0.06 0.37 -0.75 4.29 3.99 2oukA1 GLU 111 HB2 0.01 -0.01 0.05 -0.04 2.09 2.09 2oukA1 GLU 111 HB3 0.00 0.05 -0.02 -0.04 1.99 1.98 2oukA1 GLU 111 HG2 0.01 0.05 0.01 -0.04 2.34 2.37 2oukA1 GLU 111 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 2oukA1 LYS 112 H 0.01 0.15 -0.22 -0.55 8.42 7.81 2oukA1 LYS 112 HA -0.10 0.03 0.41 -0.75 4.32 3.92 2oukA1 LYS 112 HB2 -0.11 -0.05 0.11 -0.04 1.87 1.78 2oukA1 LYS 112 HB3 -0.04 0.17 0.13 -0.04 1.79 2.00 2oukA1 LYS 112 HG2 -0.64 0.04 -0.29 -0.04 1.46 0.54 2oukA1 LYS 112 HG3 -0.38 -0.03 0.01 -0.04 1.46 1.02 2oukA1 LYS 112 HD2 -0.29 -0.03 0.03 -0.04 1.69 1.35 2oukA1 LYS 112 HD3 -0.44 0.01 0.03 -0.04 1.68 1.23 2oukA1 LYS 112 HE2 -2.07 0.04 -0.04 -0.04 2.99 0.88 2oukA1 LYS 112 HE3 -0.64 -0.03 -0.01 -0.04 2.99 2.27 2oukA1 ALA 113 H 0.13 0.52 -0.18 -0.55 8.40 8.32 2oukA1 ALA 113 HA 0.30 0.09 0.38 -0.75 4.34 4.36 2oukA1 ALA 113 HB3 0.29 0.02 -0.02 -0.04 1.41 1.65 2oukA1 GLU 114 H 0.07 0.71 -0.11 -0.55 8.60 8.72 2oukA1 GLU 114 HA 0.06 0.01 0.40 -0.75 4.29 4.00 2oukA1 GLU 114 HB2 0.04 0.08 0.09 -0.04 2.09 2.25 2oukA1 GLU 114 HB3 0.05 -0.08 0.01 -0.04 1.99 1.92 2oukA1 GLU 114 HG2 0.06 -0.06 -0.02 -0.04 2.34 2.29 2oukA1 GLU 114 HG3 0.06 0.38 0.06 -0.04 2.34 2.80 2oukA1 ALA 115 H 0.00 0.50 -0.22 -0.55 8.40 8.14 2oukA1 ALA 115 HA -0.00 -0.02 0.46 -0.75 4.34 4.03 2oukA1 ALA 115 HB3 -0.04 0.04 0.12 -0.04 1.41 1.49 2oukA1 LYS 116 H -0.03 0.48 -0.13 -0.55 8.42 8.19 2oukA1 LYS 116 HA -0.02 0.02 0.45 -0.75 4.32 4.01 2oukA1 LYS 116 HB2 0.05 0.13 0.17 -0.04 1.87 2.18 2oukA1 LYS 116 HB3 0.05 0.03 0.03 -0.04 1.79 1.85 2oukA1 LYS 116 HG2 -0.14 -0.03 0.04 -0.04 1.46 1.28 2oukA1 LYS 116 HG3 -0.20 -0.00 0.07 -0.04 1.46 1.29 2oukA1 LYS 116 HD2 -0.75 -0.01 -0.08 -0.04 1.69 0.81 2oukA1 LYS 116 HD3 -0.37 0.09 0.00 -0.04 1.68 1.35 2oukA1 LYS 116 HE2 -0.60 -0.07 -0.02 -0.04 2.99 2.26 2oukA1 LYS 116 HE3 -1.46 0.01 -0.03 -0.04 2.99 1.47 2oukA1 ALA 117 H 0.06 0.49 -0.19 -0.55 8.40 8.21 2oukA1 ALA 117 HA 0.05 0.08 0.41 -0.75 4.34 4.12 2oukA1 ALA 117 HB3 0.05 0.02 0.08 -0.04 1.41 1.52 2oukA1 MET 118 H 0.01 0.61 -0.12 -0.55 8.47 8.43 2oukA1 MET 118 HA -0.02 -0.05 0.43 -0.75 4.52 4.13 2oukA1 MET 118 HB2 -0.00 0.18 0.17 -0.04 2.15 2.46 2oukA1 MET 118 HB3 -0.01 -0.07 0.03 -0.04 2.03 1.94 2oukA1 MET 118 HG2 -0.00 0.26 0.12 -0.04 2.63 2.96 2oukA1 MET 118 HG3 0.01 -0.04 0.03 -0.04 2.56 2.51 2oukA1 MET 118 HE3 -0.04 0.01 0.07 -0.04 2.10 2.10 2oukA1 GLU 119 H 0.00 0.44 -0.32 -0.55 8.60 8.18 2oukA1 GLU 119 HA -0.00 -0.02 0.44 -0.75 4.29 3.95 2oukA1 GLU 119 HB2 -0.01 -0.03 0.12 -0.04 2.09 2.13 2oukA1 GLU 119 HB3 0.00 0.26 0.20 -0.04 1.99 2.41 2oukA1 GLU 119 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.31 2oukA1 GLU 119 HG3 0.01 0.03 -0.27 -0.04 2.34 2.07 2oukA1 LEU 120 H 0.02 0.43 -0.24 -0.55 8.37 8.03 2oukA1 LEU 120 HA 0.02 0.07 0.50 -0.75 4.35 4.18 2oukA1 LEU 120 HB2 0.03 0.11 0.15 -0.04 1.64 1.88 2oukA1 LEU 120 HB3 0.02 -0.08 0.04 -0.04 1.64 1.58 2oukA1 LEU 120 HG 0.04 0.16 0.02 -0.04 1.64 1.82 2oukA1 LEU 120 HD13 0.06 0.04 -0.15 -0.04 0.93 0.84 2oukA1 LEU 120 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 2oukA1 LEU 121 H -0.00 0.51 -0.16 -0.55 8.37 8.17 2oukA1 LEU 121 HA -0.01 0.06 0.33 -0.75 4.35 3.97 2oukA1 LEU 121 HB2 -0.03 0.14 0.10 -0.04 1.64 1.81 2oukA1 LEU 121 HB3 -0.03 -0.11 -0.41 -0.04 1.64 1.04 2oukA1 LEU 121 HG -0.02 0.13 -0.07 -0.04 1.64 1.63 2oukA1 LEU 121 HD13 -0.07 -0.02 -0.11 -0.04 0.93 0.69 2oukA1 LEU 121 HD23 -0.03 0.01 -0.11 -0.04 0.89 0.72 2oukA1 ASP 122 H -0.01 0.50 -0.32 -0.55 8.40 8.03 2oukA1 ASP 122 HA -0.01 -0.15 0.42 -0.75 4.63 4.14 2oukA1 ASP 122 HB2 -0.01 0.09 0.13 -0.04 2.71 2.88 2oukA1 ASP 122 HB3 -0.00 0.19 0.10 -0.04 2.70 2.94 2oukA1 LYS 123 H 0.00 0.40 -0.24 -0.55 8.42 8.03 2oukA1 LYS 123 HA 0.01 0.03 0.40 -0.75 4.32 4.00 2oukA1 LYS 123 HB2 0.01 0.08 0.15 -0.04 1.87 2.07 2oukA1 LYS 123 HB3 0.01 0.14 0.18 -0.04 1.79 2.08 2oukA1 LYS 123 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.23 2oukA1 LYS 123 HG3 0.02 -0.04 0.02 -0.04 1.46 1.42 2oukA1 LYS 123 HD2 0.03 0.01 -0.03 -0.04 1.69 1.65 2oukA1 LYS 123 HD3 0.03 -0.00 -0.06 -0.04 1.68 1.61 2oukA1 LYS 123 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.92 2oukA1 LYS 123 HE3 0.02 0.04 -0.03 -0.04 2.99 2.98 2oukA1 VAL 124 H 0.00 0.46 -0.23 -0.55 8.24 7.92 2oukA1 VAL 124 HA 0.01 0.12 0.58 -0.75 4.13 4.08 2oukA1 VAL 124 HB -0.01 -0.10 0.14 -0.04 2.12 2.12 2oukA1 VAL 124 HG13 0.01 0.05 0.01 -0.04 0.97 1.00 2oukA1 VAL 124 HG23 -0.01 0.01 -0.11 -0.04 0.95 0.80 2oukA1 GLY 125 H -0.00 0.32 -0.78 -0.55 8.43 7.43 2oukA1 GLY 125 HA2 -0.01 0.04 0.29 -0.51 4.01 3.83 2oukA1 GLY 125 HA3 -0.01 0.04 0.40 -0.51 4.01 3.93 2oukA1 LEU 126 H -0.02 0.85 -0.04 -0.55 8.37 8.62 2oukA1 LEU 126 HA -0.02 0.16 0.89 -0.75 4.35 4.62 2oukA1 LEU 126 HB2 -0.03 0.06 -0.03 -0.04 1.64 1.61 2oukA1 LEU 126 HB3 -0.03 -0.13 0.10 -0.04 1.64 1.54 2oukA1 LEU 126 HG -0.02 0.20 -0.44 -0.04 1.64 1.33 2oukA1 LEU 126 HD13 -0.04 -0.04 -0.06 -0.04 0.93 0.75 2oukA1 LEU 126 HD23 -0.02 0.05 -0.03 -0.04 0.89 0.85 2oukA1 LYS 127 H -0.02 0.26 -0.18 -0.55 8.42 7.92 2oukA1 LYS 127 HA -0.04 0.08 0.31 -0.75 4.32 3.92 2oukA1 LYS 127 HB2 -0.02 0.03 -0.03 -0.04 1.87 1.82 2oukA1 LYS 127 HB3 -0.01 0.03 -0.03 -0.04 1.79 1.73 2oukA1 LYS 127 HG2 -0.02 -0.04 0.04 -0.04 1.46 1.39 2oukA1 LYS 127 HG3 -0.02 0.06 0.08 -0.04 1.46 1.54 2oukA1 LYS 127 HD2 -0.01 0.04 -0.00 -0.04 1.69 1.68 2oukA1 LYS 127 HD3 -0.01 -0.00 -0.04 -0.04 1.68 1.59 2oukA1 LYS 127 HE2 -0.00 -0.04 -0.01 -0.04 2.99 2.90 2oukA1 LYS 127 HE3 -0.01 0.03 -0.02 -0.04 2.99 2.94 2oukA1 ASP 128 H -0.02 0.12 -0.42 -0.55 8.40 7.53 2oukA1 ASP 128 HA -0.02 0.16 0.58 -0.75 4.63 4.60 2oukA1 ASP 128 HB2 -0.00 0.02 0.11 -0.04 2.71 2.80 2oukA1 ASP 128 HB3 -0.01 0.02 0.01 -0.04 2.70 2.68 2oukA1 LYS 129 H -0.05 0.48 -0.49 -0.55 8.42 7.81 2oukA1 LYS 129 HA -0.04 0.19 0.85 -0.75 4.32 4.57 2oukA1 LYS 129 HB2 -0.05 0.18 -0.01 -0.04 1.87 1.95 2oukA1 LYS 129 HB3 -0.04 -0.06 0.05 -0.04 1.79 1.69 2oukA1 LYS 129 HG2 -0.02 -0.09 -0.22 -0.04 1.46 1.09 2oukA1 LYS 129 HG3 -0.02 0.01 -0.06 -0.04 1.46 1.34 2oukA1 LYS 129 HD2 -0.01 -0.03 -0.06 -0.04 1.69 1.54 2oukA1 LYS 129 HD3 -0.01 0.12 -0.15 -0.04 1.68 1.59 2oukA1 LYS 129 HE2 -0.01 0.00 -0.09 -0.04 2.99 2.85 2oukA1 LYS 129 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 2oukA1 ALA 130 H -0.13 0.30 -0.21 -0.55 8.40 7.81 2oukA1 ALA 130 HA -0.18 0.02 0.32 -0.75 4.34 3.74 2oukA1 ALA 130 HB3 -0.39 0.03 0.08 -0.04 1.41 1.08 2oukA1 HIS 131 H -0.20 0.13 -0.34 -0.55 8.41 7.45 2oukA1 HIS 131 HA -0.16 0.14 0.94 -0.75 4.63 4.80 2oukA1 HIS 131 HB2 -0.05 0.03 0.01 -0.04 3.26 3.21 2oukA1 HIS 131 HB3 -0.08 0.02 0.15 -0.04 3.20 3.24 2oukA1 HIS 131 HD2 -0.02 0.04 -0.04 -0.04 6.97 6.90 2oukA1 HIS 131 HE1 -0.01 0.01 -0.06 -0.04 7.75 7.64 2oukA1 ALA 132 H -0.12 0.46 -0.28 -0.55 8.40 7.91 2oukA1 ALA 132 HA -0.09 0.12 0.61 -0.75 4.34 4.23 2oukA1 ALA 132 HB3 -0.02 0.02 0.06 -0.04 1.41 1.43 2oukA1 TYR 133 H 0.12 0.16 0.15 -0.55 8.29 8.17 2oukA1 TYR 133 HA 0.05 0.27 0.82 -0.75 4.56 4.95 2oukA1 TYR 133 HB2 0.03 -0.10 0.10 -0.04 3.06 3.04 2oukA1 TYR 133 HB3 0.04 0.16 0.05 -0.04 2.98 3.19 2oukA1 TYR 133 HD2 0.05 0.04 -0.33 -0.04 7.15 6.86 2oukA1 TYR 133 HE2 0.05 -0.03 -0.10 -0.04 6.85 6.72 2oukA1 PRO 134 HA 0.05 0.02 0.29 -0.51 4.44 4.30 2oukA1 PRO 134 HB2 0.11 0.02 -0.28 -0.04 2.28 2.08 2oukA1 PRO 134 HB3 0.07 -0.00 -0.05 -0.04 2.02 2.00 2oukA1 PRO 134 HG2 0.13 0.14 -0.16 -0.04 2.03 2.09 2oukA1 PRO 134 HG3 0.07 -0.01 -0.03 -0.04 2.03 2.02 2oukA1 PRO 134 HD2 0.22 0.12 0.18 -0.04 3.68 4.16 2oukA1 PRO 134 HD3 0.12 0.21 0.22 -0.04 3.65 4.16 2oukA1 ASP 135 H 0.12 0.12 -0.37 -0.55 8.40 7.72 2oukA1 ASP 135 HA 0.06 0.13 0.46 -0.75 4.63 4.54 2oukA1 ASP 135 HB2 0.03 0.02 0.11 -0.04 2.71 2.83 2oukA1 ASP 135 HB3 0.04 -0.02 0.07 -0.04 2.70 2.75 2oukA1 SER 136 H 0.08 0.47 -0.23 -0.55 8.46 8.24 2oukA1 SER 136 HA 0.04 0.16 0.71 -0.75 4.49 4.65 2oukA1 SER 136 HB2 0.04 -0.03 0.14 -0.04 3.95 4.07 2oukA1 SER 136 HB3 0.07 -0.03 0.07 -0.04 3.93 3.99 2oukA1 LEU 137 H 0.05 0.42 -0.32 -0.55 8.37 7.97 2oukA1 LEU 137 HA 0.01 0.08 0.75 -0.75 4.35 4.44 2oukA1 LEU 137 HB2 0.01 0.13 0.06 -0.04 1.64 1.81 2oukA1 LEU 137 HB3 -0.02 -0.13 -0.02 -0.04 1.64 1.42 2oukA1 LEU 137 HG 0.02 -0.01 -0.14 -0.04 1.64 1.47 2oukA1 LEU 137 HD13 -0.01 0.00 -0.15 -0.04 0.93 0.72 2oukA1 LEU 137 HD23 -0.01 0.00 -0.16 -0.04 0.89 0.68 2oukA1 SER 138 H -0.00 0.07 0.18 -0.55 8.46 8.16 2oukA1 SER 138 HA 0.03 0.21 0.52 -0.75 4.49 4.50 2oukA1 SER 138 HB2 0.01 -0.04 0.17 -0.04 3.95 4.06 2oukA1 SER 138 HB3 0.01 0.14 0.14 -0.04 3.93 4.18 2oukA1 GLY 139 H 0.06 0.18 0.18 -0.55 8.43 8.30 2oukA1 GLY 139 HA2 0.07 0.15 0.37 -0.51 4.01 4.09 2oukA1 GLY 139 HA3 0.13 0.07 0.37 -0.51 4.01 4.07 2oukA1 GLY 140 H -0.03 0.05 -0.12 -0.55 8.43 7.79 2oukA1 GLY 140 HA2 -0.09 0.15 0.42 -0.51 4.01 3.98 2oukA1 GLY 140 HA3 -0.05 0.05 0.31 -0.51 4.01 3.81 2oukA1 GLN 141 H -0.07 0.07 -0.29 -0.55 8.47 7.63 2oukA1 GLN 141 HA -0.07 0.16 0.51 -0.75 4.36 4.21 2oukA1 GLN 141 HB2 -0.05 -0.00 0.11 -0.04 2.15 2.17 2oukA1 GLN 141 HB3 -0.04 0.04 -0.02 -0.04 2.02 1.96 2oukA1 GLN 141 HG2 -0.03 0.11 -0.00 -0.04 2.40 2.43 2oukA1 GLN 141 HG3 -0.03 -0.11 0.01 -0.04 2.39 2.22 2oukA1 GLN 141 HE21 -0.01 0.05 0.02 -0.04 6.97 6.99 2oukA1 GLN 141 HE22 -0.01 0.05 0.00 -0.04 7.69 7.69 2oukA1 ALA 142 H -0.17 0.61 -0.09 -0.55 8.40 8.20 2oukA1 ALA 142 HA -0.12 0.02 0.35 -0.75 4.34 3.84 2oukA1 ALA 142 HB3 -0.23 0.04 -0.03 -0.04 1.41 1.15 2oukA1 GLN 143 H -0.59 0.52 -0.23 -0.55 8.47 7.63 2oukA1 GLN 143 HA -0.34 0.02 0.46 -0.75 4.36 3.74 2oukA1 GLN 143 HB2 -0.61 0.04 0.13 -0.04 2.15 1.67 2oukA1 GLN 143 HB3 -0.23 0.05 0.08 -0.04 2.02 1.89 2oukA1 GLN 143 HG2 0.01 0.11 0.02 -0.04 2.40 2.50 2oukA1 GLN 143 HG3 -0.02 -0.06 -0.09 -0.04 2.39 2.18 2oukA1 GLN 143 HE21 0.30 0.46 0.11 -0.04 6.97 7.79 2oukA1 GLN 143 HE22 0.22 0.34 0.20 -0.04 7.69 8.41 2oukA1 ARG 144 H -0.15 0.33 -0.32 -0.55 8.46 7.77 2oukA1 ARG 144 HA -0.03 0.04 0.51 -0.75 4.34 4.11 2oukA1 ARG 144 HB2 -0.06 0.08 0.19 -0.04 1.90 2.06 2oukA1 ARG 144 HB3 -0.03 0.03 0.04 -0.04 1.80 1.79 2oukA1 ARG 144 HG2 -0.02 -0.05 0.06 -0.04 1.67 1.62 2oukA1 ARG 144 HG3 -0.06 0.03 0.03 -0.04 1.67 1.63 2oukA1 ARG 144 HD2 -0.02 0.38 0.09 -0.04 3.22 3.63 2oukA1 ARG 144 HD3 -0.02 0.05 -0.08 -0.04 3.22 3.13 2oukA1 VAL 145 H -0.09 0.45 -0.22 -0.55 8.24 7.83 2oukA1 VAL 145 HA -0.03 0.05 0.43 -0.75 4.13 3.83 2oukA1 VAL 145 HB -0.05 0.11 0.13 -0.04 2.12 2.27 2oukA1 VAL 145 HG13 -0.01 -0.01 -0.13 -0.04 0.97 0.77 2oukA1 VAL 145 HG23 -0.04 0.03 -0.05 -0.04 0.95 0.85 2oukA1 ALA 146 H -0.06 0.44 -0.22 -0.55 8.40 8.01 2oukA1 ALA 146 HA 0.00 0.05 0.42 -0.75 4.34 4.05 2oukA1 ALA 146 HB3 0.04 0.03 0.11 -0.04 1.41 1.56 2oukA1 ILE 147 H -0.01 0.38 -0.32 -0.55 8.25 7.74 2oukA1 ILE 147 HA -0.03 0.03 0.43 -0.75 4.18 3.86 2oukA1 ILE 147 HB 0.03 0.13 0.16 -0.04 1.89 2.17 2oukA1 ILE 147 HG12 0.14 -0.06 -0.03 -0.04 1.49 1.51 2oukA1 ILE 147 HG13 0.04 0.19 0.07 -0.04 1.21 1.48 2oukA1 ILE 147 HG23 0.09 -0.00 -0.18 -0.04 0.93 0.80 2oukA1 ILE 147 HD13 0.10 -0.03 -0.06 -0.04 0.88 0.85 2oukA1 ALA 148 H -0.00 0.47 -0.20 -0.55 8.40 8.12 2oukA1 ALA 148 HA 0.02 0.02 0.30 -0.75 4.34 3.93 2oukA1 ALA 148 HB3 0.00 0.03 0.02 -0.04 1.41 1.43 2oukA1 ARG 149 H -0.00 0.48 -0.26 -0.55 8.46 8.13 2oukA1 ARG 149 HA 0.02 0.01 0.48 -0.75 4.34 4.10 2oukA1 ARG 149 HB2 0.01 -0.04 0.05 -0.04 1.90 1.88 2oukA1 ARG 149 HB3 -0.00 0.06 0.19 -0.04 1.80 2.01 2oukA1 ARG 149 HG2 0.00 0.00 -0.18 -0.04 1.67 1.45 2oukA1 ARG 149 HG3 0.01 0.07 0.15 -0.04 1.67 1.87 2oukA1 ARG 149 HD2 -0.00 -0.05 0.07 -0.04 3.22 3.20 2oukA1 ARG 149 HD3 -0.01 -0.03 0.00 -0.04 3.22 3.14 2oukA1 ALA 150 H -0.02 0.56 -0.10 -0.55 8.40 8.29 2oukA1 ALA 150 HA -0.04 -0.00 0.47 -0.75 4.34 4.02 2oukA1 ALA 150 HB3 -0.10 0.01 0.10 -0.04 1.41 1.38 2oukA1 LEU 151 H -0.00 0.48 -0.30 -0.55 8.37 8.01 2oukA1 LEU 151 HA 0.01 0.08 0.43 -0.75 4.35 4.11 2oukA1 LEU 151 HB2 0.03 0.08 0.07 -0.04 1.64 1.78 2oukA1 LEU 151 HB3 0.04 -0.04 0.02 -0.04 1.64 1.62 2oukA1 LEU 151 HG 0.02 0.11 -0.07 -0.04 1.64 1.66 2oukA1 LEU 151 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 2oukA1 LEU 151 HD23 0.04 -0.00 -0.08 -0.04 0.89 0.80 2oukA1 ALA 152 H 0.03 0.40 -0.32 -0.55 8.40 7.96 2oukA1 ALA 152 HA 0.12 -0.03 0.33 -0.75 4.34 4.01 2oukA1 ALA 152 HB3 0.06 0.00 0.11 -0.04 1.41 1.54 2oukA1 MET 153 H -0.01 0.31 -0.37 -0.55 8.47 7.85 2oukA1 MET 153 HA -0.16 -0.03 0.48 -0.75 4.52 4.06 2oukA1 MET 153 HB2 -0.04 0.13 0.02 -0.04 2.15 2.22 2oukA1 MET 153 HB3 -0.07 0.11 0.05 -0.04 2.03 2.08 2oukA1 MET 153 HG2 -0.06 -0.03 -0.00 -0.04 2.63 2.49 2oukA1 MET 153 HG3 -0.07 0.01 0.01 -0.04 2.56 2.47 2oukA1 MET 153 HE3 -0.13 0.04 -0.09 -0.04 2.10 1.88 2oukA1 GLU 154 H 0.06 0.48 -0.59 -0.55 8.60 8.00 2oukA1 GLU 154 HA 0.08 0.04 0.32 -0.75 4.29 3.98 2oukA1 GLU 154 HB2 0.17 0.10 -0.01 -0.04 2.09 2.30 2oukA1 GLU 154 HB3 0.13 -0.08 0.14 -0.04 1.99 2.13 2oukA1 GLU 154 HG2 0.18 0.02 0.02 -0.04 2.34 2.51 2oukA1 GLU 154 HG3 0.41 0.14 -0.18 -0.04 2.34 2.67 2oukA1 PRO 155 HA 0.00 0.27 0.36 -0.51 4.44 4.56 2oukA1 PRO 155 HB2 -0.02 0.03 -0.10 -0.04 2.28 2.14 2oukA1 PRO 155 HB3 -0.03 0.08 -0.47 -0.04 2.02 1.56 2oukA1 PRO 155 HG2 -0.00 -0.06 -0.21 -0.04 2.03 1.72 2oukA1 PRO 155 HG3 -0.04 -0.04 -0.12 -0.04 2.03 1.79 2oukA1 PRO 155 HD2 0.02 0.04 0.13 -0.04 3.68 3.83 2oukA1 PRO 155 HD3 -0.00 0.12 -0.12 -0.04 3.65 3.60 2oukA1 LYS 156 H 0.00 0.48 0.38 -0.55 8.42 8.73 2oukA1 LYS 156 HA 0.02 0.12 0.75 -0.75 4.32 4.46 2oukA1 LYS 156 HB2 0.01 0.02 0.17 -0.04 1.87 2.02 2oukA1 LYS 156 HB3 0.02 -0.11 0.19 -0.04 1.79 1.85 2oukA1 LYS 156 HG2 0.02 0.01 0.05 -0.04 1.46 1.50 2oukA1 LYS 156 HG3 0.02 0.12 0.14 -0.04 1.46 1.69 2oukA1 LYS 156 HD2 0.01 -0.01 0.09 -0.04 1.69 1.74 2oukA1 LYS 156 HD3 0.02 -0.07 0.08 -0.04 1.68 1.66 2oukA1 LYS 156 HE2 0.02 -0.03 0.04 -0.04 2.99 2.99 2oukA1 LYS 156 HE3 0.02 0.10 0.06 -0.04 2.99 3.13 2oukA1 ILE 157 H -0.01 0.41 0.17 -0.55 8.25 8.27 2oukA1 ILE 157 HA 0.02 0.27 0.98 -0.75 4.18 4.70 2oukA1 ILE 157 HB -0.03 -0.01 0.05 -0.04 1.89 1.86 2oukA1 ILE 157 HG12 0.01 -0.00 -0.17 -0.04 1.49 1.28 2oukA1 ILE 157 HG13 -0.00 -0.08 -0.43 -0.04 1.21 0.66 2oukA1 ILE 157 HG23 -0.01 -0.02 -0.24 -0.04 0.93 0.62 2oukA1 ILE 157 HD13 -0.02 -0.02 -0.11 -0.04 0.88 0.70 2oukA1 MET 158 H 0.05 0.70 0.28 -0.55 8.47 8.95 2oukA1 MET 158 HA -0.13 0.20 1.02 -0.75 4.52 4.85 2oukA1 MET 158 HB2 0.17 0.05 0.01 -0.04 2.15 2.35 2oukA1 MET 158 HB3 -0.10 -0.07 -0.15 -0.04 2.03 1.67 2oukA1 MET 158 HG2 0.01 0.06 -0.37 -0.04 2.63 2.29 2oukA1 MET 158 HG3 0.07 -0.02 -0.17 -0.04 2.56 2.40 2oukA1 MET 158 HE3 -0.16 -0.01 -0.16 -0.04 2.10 1.73 2oukA1 LEU 159 H -0.28 0.74 0.30 -0.55 8.37 8.58 2oukA1 LEU 159 HA -0.01 0.21 1.03 -0.75 4.35 4.82 2oukA1 LEU 159 HB2 -0.23 -0.03 0.13 -0.04 1.64 1.47 2oukA1 LEU 159 HB3 -0.12 -0.08 0.01 -0.04 1.64 1.41 2oukA1 LEU 159 HG -0.12 0.12 -0.15 -0.04 1.64 1.45 2oukA1 LEU 159 HD13 -0.13 -0.01 -0.15 -0.04 0.93 0.60 2oukA1 LEU 159 HD23 -0.06 -0.00 -0.17 -0.04 0.89 0.62 2oukA1 PHE 160 H 0.18 0.62 0.38 -0.55 8.34 8.96 2oukA1 PHE 160 HA -0.12 0.21 0.98 -0.75 4.62 4.94 2oukA1 PHE 160 HB2 -0.04 -0.08 0.18 -0.04 3.15 3.17 2oukA1 PHE 160 HB3 -0.07 -0.06 -0.05 -0.04 3.06 2.84 2oukA1 PHE 160 HD2 -0.04 0.03 -0.17 -0.04 7.28 7.05 2oukA1 PHE 160 HE2 -0.02 0.05 -0.18 -0.04 7.38 7.19 2oukA1 PHE 160 HZ -0.01 0.06 -0.16 -0.04 7.32 7.17 2oukA1 ASP 161 H -0.06 0.76 0.16 -0.55 8.40 8.71 2oukA1 ASP 161 HA 0.06 0.09 0.99 -0.75 4.63 5.02 2oukA1 ASP 161 HB2 -0.03 0.06 -0.01 -0.04 2.71 2.69 2oukA1 ASP 161 HB3 0.07 -0.09 0.25 -0.04 2.70 2.89 2oukA1 GLU 162 H 0.07 0.72 0.19 -0.55 8.60 9.03 2oukA1 GLU 162 HA 0.06 0.01 0.46 -0.75 4.29 4.07 2oukA1 GLU 162 HB2 0.10 0.08 -0.04 -0.04 2.09 2.19 2oukA1 GLU 162 HB3 0.12 -0.14 0.19 -0.04 1.99 2.12 2oukA1 GLU 162 HG2 0.05 -0.01 -0.09 -0.04 2.34 2.24 2oukA1 GLU 162 HG3 0.07 -0.03 -0.14 -0.04 2.34 2.20 2oukA1 PRO 163 HA 0.13 0.30 0.25 -0.51 4.44 4.62 2oukA1 PRO 163 HB2 0.10 0.05 -0.08 -0.04 2.28 2.31 2oukA1 PRO 163 HB3 0.18 0.05 -0.14 -0.04 2.02 2.07 2oukA1 PRO 163 HG2 -0.03 -0.04 -0.10 -0.04 2.03 1.82 2oukA1 PRO 163 HG3 0.09 0.10 -0.10 -0.04 2.03 2.07 2oukA1 PRO 163 HD2 0.02 0.05 0.05 -0.04 3.68 3.76 2oukA1 PRO 163 HD3 0.14 0.06 -0.33 -0.04 3.65 3.49 2oukA1 THR 164 H 0.04 -0.02 -0.30 -0.55 8.28 7.45 2oukA1 THR 164 HA 0.07 0.31 1.03 -0.75 4.39 5.05 2oukA1 THR 164 HB 0.02 -0.00 0.09 -0.04 4.32 4.39 2oukA1 THR 164 HG23 -0.05 0.02 -0.12 -0.04 1.22 1.03 2oukA1 SER 165 H 0.09 0.14 -0.10 -0.55 8.46 8.03 2oukA1 SER 165 HA 0.08 0.08 0.37 -0.75 4.49 4.26 2oukA1 SER 165 HB2 0.10 0.05 0.08 -0.04 3.95 4.14 2oukA1 SER 165 HB3 0.15 -0.13 0.12 -0.04 3.93 4.03 2oukA1 ALA 166 H 0.09 0.14 -0.38 -0.55 8.40 7.70 2oukA1 ALA 166 HA 0.05 0.17 0.73 -0.75 4.34 4.53 2oukA1 ALA 166 HB3 0.04 0.03 0.04 -0.04 1.41 1.47 2oukA1 LEU 167 H 0.09 0.36 -0.35 -0.55 8.37 7.93 2oukA1 LEU 167 HA 0.11 0.06 0.70 -0.75 4.35 4.46 2oukA1 LEU 167 HB2 0.06 0.11 0.03 -0.04 1.64 1.80 2oukA1 LEU 167 HB3 0.05 -0.11 -0.06 -0.04 1.64 1.48 2oukA1 LEU 167 HG 0.15 0.04 0.02 -0.04 1.64 1.81 2oukA1 LEU 167 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.85 2oukA1 LEU 167 HD23 0.17 -0.02 -0.15 -0.04 0.89 0.85 2oukA1 ASP 168 H 0.06 0.03 0.16 -0.55 8.40 8.09 2oukA1 ASP 168 HA 0.03 0.20 0.47 -0.75 4.63 4.58 2oukA1 ASP 168 HB2 0.03 -0.09 0.15 -0.04 2.71 2.77 2oukA1 ASP 168 HB3 0.02 -0.10 0.04 -0.04 2.70 2.62 2oukA1 PRO 169 HA 0.03 0.10 0.41 -0.51 4.44 4.46 2oukA1 PRO 169 HB2 0.02 0.00 0.09 -0.04 2.28 2.35 2oukA1 PRO 169 HB3 0.02 0.06 0.11 -0.04 2.02 2.17 2oukA1 PRO 169 HG2 0.02 0.07 0.11 -0.04 2.03 2.19 2oukA1 PRO 169 HG3 0.02 0.11 0.13 -0.04 2.03 2.25 2oukA1 PRO 169 HD2 0.02 0.06 0.22 -0.04 3.68 3.95 2oukA1 PRO 169 HD3 0.02 0.21 0.27 -0.04 3.65 4.11 2oukA1 GLU 170 H 0.02 0.14 -0.23 -0.55 8.60 7.98 2oukA1 GLU 170 HA 0.01 0.12 0.44 -0.75 4.29 4.11 2oukA1 GLU 170 HB2 0.01 -0.02 0.03 -0.04 2.09 2.07 2oukA1 GLU 170 HB3 0.01 0.04 0.09 -0.04 1.99 2.09 2oukA1 GLU 170 HG2 0.01 0.05 0.05 -0.04 2.34 2.40 2oukA1 GLU 170 HG3 0.01 -0.01 0.01 -0.04 2.34 2.31 2oukA1 MET 171 H 0.02 0.58 -0.46 -0.55 8.47 8.06 2oukA1 MET 171 HA 0.00 0.19 0.92 -0.75 4.52 4.88 2oukA1 MET 171 HB2 0.02 0.09 0.06 -0.04 2.15 2.28 2oukA1 MET 171 HB3 -0.00 -0.07 0.15 -0.04 2.03 2.07 2oukA1 MET 171 HG2 0.00 0.08 -0.01 -0.04 2.63 2.66 2oukA1 MET 171 HG3 0.01 -0.00 -0.22 -0.04 2.56 2.31 2oukA1 MET 171 HE3 0.03 0.02 0.07 -0.04 2.10 2.19 2oukA1 VAL 172 H 0.01 0.40 -0.12 -0.55 8.24 7.99 2oukA1 VAL 172 HA 0.00 0.09 0.45 -0.75 4.13 3.91 2oukA1 VAL 172 HB 0.01 0.09 0.14 -0.04 2.12 2.33 2oukA1 VAL 172 HG13 0.00 -0.03 -0.10 -0.04 0.97 0.80 2oukA1 VAL 172 HG23 0.03 0.05 -0.05 -0.04 0.95 0.94 2oukA1 GLY 173 H 0.00 0.22 -0.10 -0.55 8.43 8.01 2oukA1 GLY 173 HA2 0.01 0.04 0.31 -0.51 4.01 3.86 2oukA1 GLY 173 HA3 0.00 0.12 0.26 -0.51 4.01 3.88 2oukA1 GLU 174 H -0.01 0.14 -0.26 -0.55 8.60 7.93 2oukA1 GLU 174 HA -0.01 0.09 0.35 -0.75 4.29 3.97 2oukA1 GLU 174 HB2 -0.02 0.10 0.02 -0.04 2.09 2.15 2oukA1 GLU 174 HB3 -0.01 -0.00 0.07 -0.04 1.99 2.01 2oukA1 GLU 174 HG2 -0.02 0.03 -0.03 -0.04 2.34 2.29 2oukA1 GLU 174 HG3 -0.03 0.11 -0.09 -0.04 2.34 2.29 2oukA1 VAL 175 H -0.02 0.24 -0.35 -0.55 8.24 7.55 2oukA1 VAL 175 HA -0.03 0.13 0.50 -0.75 4.13 3.97 2oukA1 VAL 175 HB -0.04 0.06 0.12 -0.04 2.12 2.22 2oukA1 VAL 175 HG13 -0.03 0.00 -0.21 -0.04 0.97 0.69 2oukA1 VAL 175 HG23 -0.05 0.03 0.04 -0.04 0.95 0.93 2oukA1 LEU 176 H -0.05 0.55 0.01 -0.55 8.37 8.34 2oukA1 LEU 176 HA -0.23 -0.01 0.36 -0.75 4.35 3.72 2oukA1 LEU 176 HB2 0.00 0.11 0.10 -0.04 1.64 1.82 2oukA1 LEU 176 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 2oukA1 LEU 176 HG -0.07 0.18 -0.00 -0.04 1.64 1.71 2oukA1 LEU 176 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.81 2oukA1 LEU 176 HD23 -0.35 -0.03 -0.03 -0.04 0.89 0.43 2oukA1 SER 177 H -0.00 0.60 -0.27 -0.55 8.46 8.24 2oukA1 SER 177 HA 0.04 0.00 0.36 -0.75 4.49 4.14 2oukA1 SER 177 HB2 0.01 -0.02 0.05 -0.04 3.95 3.95 2oukA1 SER 177 HB3 0.00 0.16 0.10 -0.04 3.93 4.15 2oukA1 VAL 178 H -0.00 0.38 -0.23 -0.55 8.24 7.84 2oukA1 VAL 178 HA 0.02 0.09 0.43 -0.75 4.13 3.90 2oukA1 VAL 178 HB 0.00 0.10 0.16 -0.04 2.12 2.34 2oukA1 VAL 178 HG13 0.03 -0.01 -0.11 -0.04 0.97 0.84 2oukA1 VAL 178 HG23 -0.00 0.06 0.12 -0.04 0.95 1.10 2oukA1 MET 179 H -0.04 0.41 -0.19 -0.55 8.47 8.10 2oukA1 MET 179 HA -0.07 0.05 0.35 -0.75 4.52 4.10 2oukA1 MET 179 HB2 -0.25 0.08 0.12 -0.04 2.15 2.06 2oukA1 MET 179 HB3 -0.35 -0.03 -0.07 -0.04 2.03 1.53 2oukA1 MET 179 HG2 -0.72 0.00 -0.07 -0.04 2.63 1.80 2oukA1 MET 179 HG3 -0.16 0.11 -0.03 -0.04 2.56 2.45 2oukA1 MET 179 HE3 -1.03 -0.01 -0.12 -0.04 2.10 0.90 2oukA1 LYS 180 H 0.12 0.60 -0.19 -0.55 8.42 8.40 2oukA1 LYS 180 HA 0.11 0.02 0.37 -0.75 4.32 4.06 2oukA1 LYS 180 HB2 0.16 -0.05 0.06 -0.04 1.87 2.00 2oukA1 LYS 180 HB3 0.07 0.17 0.17 -0.04 1.79 2.16 2oukA1 LYS 180 HG2 0.01 0.01 -0.21 -0.04 1.46 1.22 2oukA1 LYS 180 HG3 -0.03 0.01 -0.01 -0.04 1.46 1.38 2oukA1 LYS 180 HD2 0.02 -0.07 -0.06 -0.04 1.69 1.54 2oukA1 LYS 180 HD3 0.02 0.01 -0.03 -0.04 1.68 1.63 2oukA1 LYS 180 HE2 -0.01 0.02 -0.05 -0.04 2.99 2.90 2oukA1 LYS 180 HE3 -0.03 0.05 -0.05 -0.04 2.99 2.91 2oukA1 GLN 181 H 0.04 0.52 -0.15 -0.55 8.47 8.32 2oukA1 GLN 181 HA 0.02 0.00 0.40 -0.75 4.36 4.03 2oukA1 GLN 181 HB2 0.02 0.02 0.13 -0.04 2.15 2.27 2oukA1 GLN 181 HB3 0.03 0.13 0.11 -0.04 2.02 2.25 2oukA1 GLN 181 HG2 0.02 -0.03 -0.09 -0.04 2.40 2.27 2oukA1 GLN 181 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 2oukA1 GLN 181 HE21 0.01 0.18 0.09 -0.04 6.97 7.21 2oukA1 GLN 181 HE22 0.01 -0.04 0.02 -0.04 7.69 7.64 2oukA1 LEU 182 H 0.04 0.50 -0.27 -0.55 8.37 8.10 2oukA1 LEU 182 HA 0.05 0.02 0.40 -0.75 4.35 4.06 2oukA1 LEU 182 HB2 0.08 0.09 0.08 -0.04 1.64 1.84 2oukA1 LEU 182 HB3 0.07 0.10 0.04 -0.04 1.64 1.80 2oukA1 LEU 182 HG 0.11 -0.02 -0.11 -0.04 1.64 1.58 2oukA1 LEU 182 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 2oukA1 LEU 182 HD23 0.25 -0.02 -0.12 -0.04 0.89 0.96 2oukA1 ALA 183 H 0.04 0.43 -0.29 -0.55 8.40 8.04 2oukA1 ALA 183 HA 0.04 0.09 0.40 -0.75 4.34 4.11 2oukA1 ALA 183 HB3 0.00 0.03 0.10 -0.04 1.41 1.50 2oukA1 ASN 184 H 0.01 0.42 -0.14 -0.55 8.53 8.27 2oukA1 ASN 184 HA -0.00 0.05 0.48 -0.75 4.76 4.53 2oukA1 ASN 184 HB2 0.01 0.09 0.15 -0.04 2.88 3.09 2oukA1 ASN 184 HB3 0.00 -0.07 0.08 -0.04 2.79 2.75 2oukA1 ASN 184 HD21 -0.01 -0.10 -0.09 -0.04 7.03 6.79 2oukA1 ASN 184 HD22 0.00 -0.06 -0.07 -0.04 7.74 7.57 2oukA1 GLU 185 H 0.02 0.38 -0.31 -0.55 8.60 8.15 2oukA1 GLU 185 HA 0.01 0.02 0.49 -0.75 4.29 4.06 2oukA1 GLU 185 HB2 0.03 0.06 0.07 -0.04 2.09 2.20 2oukA1 GLU 185 HB3 0.02 -0.06 0.14 -0.04 1.99 2.04 2oukA1 GLU 185 HG2 0.02 -0.09 0.00 -0.04 2.34 2.23 2oukA1 GLU 185 HG3 0.03 0.45 0.09 -0.04 2.34 2.86 2oukA1 GLY 186 H 0.02 0.36 -0.70 -0.55 8.43 7.57 2oukA1 GLY 186 HA2 0.02 0.08 0.29 -0.51 4.01 3.88 2oukA1 GLY 186 HA3 0.02 0.04 0.59 -0.51 4.01 4.15 2oukA1 MET 187 H 0.04 0.30 -0.11 -0.55 8.47 8.16 2oukA1 MET 187 HA 0.04 0.04 0.38 -0.75 4.52 4.23 2oukA1 MET 187 HB2 0.06 -0.00 -0.01 -0.04 2.15 2.16 2oukA1 MET 187 HB3 0.08 0.03 -0.11 -0.04 2.03 1.99 2oukA1 MET 187 HG2 0.12 -0.11 -0.19 -0.04 2.63 2.41 2oukA1 MET 187 HG3 0.11 0.06 -0.54 -0.04 2.56 2.14 2oukA1 MET 187 HE3 0.05 0.04 -0.11 -0.04 2.10 2.04 2oukA1 THR 188 H 0.04 0.29 0.27 -0.55 8.28 8.34 2oukA1 THR 188 HA 0.05 0.14 0.57 -0.75 4.39 4.39 2oukA1 THR 188 HB 0.03 0.20 0.37 -0.04 4.32 4.88 2oukA1 THR 188 HG23 0.03 -0.02 -0.13 -0.04 1.22 1.07 2oukA1 MET 189 H 0.07 0.72 0.39 -0.55 8.47 9.11 2oukA1 MET 189 HA 0.15 0.28 1.05 -0.75 4.52 5.24 2oukA1 MET 189 HB2 0.11 -0.05 0.02 -0.04 2.15 2.18 2oukA1 MET 189 HB3 0.20 -0.08 -0.11 -0.04 2.03 2.00 2oukA1 MET 189 HG2 0.33 -0.03 -0.22 -0.04 2.63 2.67 2oukA1 MET 189 HG3 0.13 0.03 -0.91 -0.04 2.56 1.77 2oukA1 MET 189 HE3 -0.11 -0.03 -0.14 -0.04 2.10 1.77 2oukA1 VAL 190 H 0.17 0.58 0.29 -0.55 8.24 8.74 2oukA1 VAL 190 HA 0.12 0.29 0.97 -0.75 4.13 4.76 2oukA1 VAL 190 HB 0.06 -0.04 0.15 -0.04 2.12 2.25 2oukA1 VAL 190 HG13 0.16 -0.03 -0.14 -0.04 0.97 0.92 2oukA1 VAL 190 HG23 0.06 0.00 -0.19 -0.04 0.95 0.79 2oukA1 VAL 191 H 0.14 0.78 0.34 -0.55 8.24 8.95 2oukA1 VAL 191 HA 0.19 0.23 1.25 -0.75 4.13 5.04 2oukA1 VAL 191 HB 0.16 -0.02 0.03 -0.04 2.12 2.24 2oukA1 VAL 191 HG13 -0.07 -0.04 -0.30 -0.04 0.97 0.52 2oukA1 VAL 191 HG23 -0.02 0.02 -0.28 -0.04 0.95 0.63 2oukA1 VAL 192 H 0.11 0.74 0.37 -0.55 8.24 8.90 2oukA1 VAL 192 HA 0.06 0.30 0.95 -0.75 4.13 4.68 2oukA1 VAL 192 HB 0.06 -0.11 0.33 -0.04 2.12 2.37 2oukA1 VAL 192 HG13 0.02 -0.01 -0.11 -0.04 0.97 0.82 2oukA1 VAL 192 HG23 0.10 0.02 -0.07 -0.04 0.95 0.95 2oukA1 THR 193 H 0.01 0.55 0.28 -0.55 8.28 8.57 2oukA1 THR 193 HA -0.01 0.05 0.68 -0.75 4.39 4.35 2oukA1 THR 193 HB -0.03 0.10 -0.27 -0.04 4.32 4.08 2oukA1 THR 193 HG23 0.11 0.05 -0.26 -0.04 1.22 1.08 2oukA1 HIS 194 H 0.11 0.08 0.16 -0.55 8.41 8.22 2oukA1 HIS 194 HA 0.14 0.26 0.84 -0.75 4.63 5.12 2oukA1 HIS 194 HB2 0.08 -0.04 0.08 -0.04 3.26 3.33 2oukA1 HIS 194 HB3 0.09 0.07 0.14 -0.04 3.20 3.46 2oukA1 HIS 194 HD2 0.08 -0.05 -0.03 -0.04 6.97 6.93 2oukA1 HIS 194 HE1 0.21 0.09 0.03 -0.04 7.75 8.04 2oukA1 GLU 195 H 0.09 0.00 -0.05 -0.55 8.60 8.09 2oukA1 GLU 195 HA 0.06 0.17 0.60 -0.75 4.29 4.37 2oukA1 GLU 195 HB2 0.04 0.02 0.15 -0.04 2.09 2.25 2oukA1 GLU 195 HB3 0.07 -0.08 0.08 -0.04 1.99 2.02 2oukA1 GLU 195 HG2 0.05 -0.09 -0.01 -0.04 2.34 2.25 2oukA1 GLU 195 HG3 -0.01 0.04 -0.01 -0.04 2.34 2.33 2oukA1 MET 196 H -0.02 0.43 0.10 -0.55 8.47 8.43 2oukA1 MET 196 HA -0.07 0.07 0.25 -0.75 4.52 4.01 2oukA1 MET 196 HB2 -0.28 0.02 0.03 -0.04 2.15 1.88 2oukA1 MET 196 HB3 -0.68 0.04 -0.01 -0.04 2.03 1.34 2oukA1 MET 196 HG2 -0.03 0.15 0.03 -0.04 2.63 2.73 2oukA1 MET 196 HG3 -0.18 0.08 -0.02 -0.04 2.56 2.41 2oukA1 MET 196 HE3 0.14 0.04 -0.55 -0.04 2.10 1.69 2oukA1 GLY 197 H -0.06 0.07 -0.26 -0.55 8.43 7.63 2oukA1 GLY 197 HA2 -0.11 0.12 0.33 -0.51 4.01 3.85 2oukA1 GLY 197 HA3 -0.04 0.06 0.23 -0.51 4.01 3.75 2oukA1 PHE 198 H 0.15 0.06 -0.23 -0.55 8.34 7.77 2oukA1 PHE 198 HA -0.04 0.09 0.30 -0.75 4.62 4.22 2oukA1 PHE 198 HB2 -0.04 -0.05 0.04 -0.04 3.15 3.06 2oukA1 PHE 198 HB3 -0.03 0.11 0.06 -0.04 3.06 3.16 2oukA1 PHE 198 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.01 2oukA1 PHE 198 HE2 -0.10 0.04 -0.21 -0.04 7.38 7.07 2oukA1 PHE 198 HZ -0.18 0.10 -0.24 -0.04 7.32 6.97 2oukA1 ALA 199 H 0.13 0.28 -0.35 -0.55 8.40 7.92 2oukA1 ALA 199 HA 0.00 0.02 0.31 -0.75 4.34 3.91 2oukA1 ALA 199 HB3 0.19 0.02 -0.02 -0.04 1.41 1.56 2oukA1 ARG 200 H -0.08 0.53 -0.15 -0.55 8.46 8.21 2oukA1 ARG 200 HA 0.07 0.01 0.48 -0.75 4.34 4.14 2oukA1 ARG 200 HB2 -0.10 0.07 0.08 -0.04 1.90 1.91 2oukA1 ARG 200 HB3 -0.03 -0.03 -0.04 -0.04 1.80 1.65 2oukA1 ARG 200 HG2 0.04 -0.07 -0.13 -0.04 1.67 1.47 2oukA1 ARG 200 HG3 -0.40 0.13 -0.02 -0.04 1.67 1.34 2oukA1 ARG 200 HD2 -0.32 -0.01 -0.11 -0.04 3.22 2.75 2oukA1 ARG 200 HD3 -0.20 -0.02 -0.09 -0.04 3.22 2.87 2oukA1 GLU 201 H -0.13 0.38 -0.10 -0.55 8.60 8.21 2oukA1 GLU 201 HA -0.08 0.18 0.79 -0.75 4.29 4.43 2oukA1 GLU 201 HB2 -0.11 0.01 0.04 -0.04 2.09 2.00 2oukA1 GLU 201 HB3 -0.08 -0.01 0.07 -0.04 1.99 1.93 2oukA1 GLU 201 HG2 -0.06 0.02 -0.07 -0.04 2.34 2.19 2oukA1 GLU 201 HG3 -0.07 -0.03 -0.06 -0.04 2.34 2.13 2oukA1 VAL 202 H -0.32 0.24 -0.09 -0.55 8.24 7.52 2oukA1 VAL 202 HA -0.20 0.23 0.96 -0.75 4.13 4.36 2oukA1 VAL 202 HB -1.28 0.03 -0.02 -0.04 2.12 0.82 2oukA1 VAL 202 HG13 -0.26 -0.01 -0.04 -0.04 0.97 0.62 2oukA1 VAL 202 HG23 -0.32 -0.03 -0.15 -0.04 0.95 0.40 2oukA1 GLY 203 H -0.21 0.15 -0.00 -0.55 8.43 7.82 2oukA1 GLY 203 HA2 -0.07 0.04 0.54 -0.51 4.01 4.01 2oukA1 GLY 203 HA3 -0.04 0.03 0.38 -0.51 4.01 3.87 2oukA1 ASP 204 H -0.00 0.58 0.47 -0.55 8.40 8.90 2oukA1 ASP 204 HA -0.01 0.17 0.84 -0.75 4.63 4.87 2oukA1 ASP 204 HB2 0.01 -0.05 0.20 -0.04 2.71 2.83 2oukA1 ASP 204 HB3 0.01 -0.04 0.13 -0.04 2.70 2.75 2oukA1 ARG 205 H 0.02 0.34 0.33 -0.55 8.46 8.60 2oukA1 ARG 205 HA 0.01 0.12 0.68 -0.75 4.34 4.39 2oukA1 ARG 205 HB2 0.02 0.10 -0.17 -0.04 1.90 1.80 2oukA1 ARG 205 HB3 0.03 -0.04 -0.05 -0.04 1.80 1.70 2oukA1 ARG 205 HG2 0.02 -0.01 -0.28 -0.04 1.67 1.37 2oukA1 ARG 205 HG3 0.02 -0.07 -0.01 -0.04 1.67 1.57 2oukA1 ARG 205 HD2 0.03 0.02 -0.04 -0.04 3.22 3.19 2oukA1 ARG 205 HD3 0.04 -0.02 -0.07 -0.04 3.22 3.12 2oukA1 VAL 206 H -0.01 0.73 0.32 -0.55 8.24 8.73 2oukA1 VAL 206 HA 0.04 0.28 1.18 -0.75 4.13 4.87 2oukA1 VAL 206 HB -0.13 0.04 -0.04 -0.04 2.12 1.95 2oukA1 VAL 206 HG13 -0.10 -0.01 -0.28 -0.04 0.97 0.53 2oukA1 VAL 206 HG23 0.02 -0.02 -0.17 -0.04 0.95 0.74 2oukA1 LEU 207 H 0.04 0.77 0.40 -0.55 8.37 9.03 2oukA1 LEU 207 HA 0.01 0.24 1.05 -0.75 4.35 4.89 2oukA1 LEU 207 HB2 -0.02 -0.07 0.14 -0.04 1.64 1.65 2oukA1 LEU 207 HB3 -0.07 -0.00 -0.03 -0.04 1.64 1.49 2oukA1 LEU 207 HG 0.02 0.01 -0.21 -0.04 1.64 1.43 2oukA1 LEU 207 HD13 -0.04 -0.01 -0.13 -0.04 0.93 0.71 2oukA1 LEU 207 HD23 0.00 0.04 -0.15 -0.04 0.89 0.74 2oukA1 PHE 208 H 0.12 0.75 0.27 -0.55 8.34 8.93 2oukA1 PHE 208 HA -0.05 0.22 0.93 -0.75 4.62 4.96 2oukA1 PHE 208 HB2 -0.01 0.03 -0.02 -0.04 3.15 3.11 2oukA1 PHE 208 HB3 -0.02 -0.08 0.22 -0.04 3.06 3.14 2oukA1 PHE 208 HD2 -0.07 -0.01 -0.09 -0.04 7.28 7.07 2oukA1 PHE 208 HE2 -0.39 -0.08 -0.19 -0.04 7.38 6.68 2oukA1 PHE 208 HZ -0.04 0.04 -0.08 -0.04 7.32 7.21 2oukA1 MET 209 H -0.19 0.78 0.41 -0.55 8.47 8.92 2oukA1 MET 209 HA -0.41 0.27 1.08 -0.75 4.52 4.71 2oukA1 MET 209 HB2 -0.18 -0.02 -0.01 -0.04 2.15 1.90 2oukA1 MET 209 HB3 -0.21 -0.00 -0.19 -0.04 2.03 1.58 2oukA1 MET 209 HG2 -0.25 0.06 -0.26 -0.04 2.63 2.14 2oukA1 MET 209 HG3 -0.19 -0.00 -0.28 -0.04 2.56 2.05 2oukA1 MET 209 HE3 -0.17 -0.01 -0.38 -0.04 2.10 1.50 2oukA1 ASP 210 H -0.36 0.70 0.24 -0.55 8.40 8.44 2oukA1 ASP 210 HA -0.26 0.08 0.81 -0.75 4.63 4.51 2oukA1 ASP 210 HB2 -0.81 -0.00 -0.22 -0.04 2.71 1.64 2oukA1 ASP 210 HB3 -0.26 -0.01 0.07 -0.04 2.70 2.46 2oukA1 GLY 211 H -0.09 0.14 0.12 -0.55 8.43 8.05 2oukA1 GLY 211 HA2 -0.04 0.13 0.39 -0.51 4.01 3.98 2oukA1 GLY 211 HA3 -0.00 0.04 0.38 -0.51 4.01 3.92 2oukA1 GLY 212 H -0.10 0.39 0.09 -0.55 8.43 8.25 2oukA1 GLY 212 HA2 -0.15 0.04 0.49 -0.51 4.01 3.87 2oukA1 GLY 212 HA3 -0.24 0.09 0.44 -0.51 4.01 3.79 2oukA1 TYR 213 H -0.07 0.26 -0.63 -0.55 8.29 7.30 2oukA1 TYR 213 HA -0.13 0.17 0.82 -0.75 4.56 4.67 2oukA1 TYR 213 HB2 -0.14 0.20 0.01 -0.04 3.06 3.09 2oukA1 TYR 213 HB3 -0.14 -0.03 -0.15 -0.04 2.98 2.62 2oukA1 TYR 213 HD2 -0.08 0.04 -0.01 -0.04 7.15 7.06 2oukA1 TYR 213 HE2 -0.05 -0.00 -0.00 -0.04 6.85 6.75 2oukA1 ILE 214 H 0.02 0.27 0.03 -0.55 8.25 8.02 2oukA1 ILE 214 HA -0.19 0.17 0.79 -0.75 4.18 4.20 2oukA1 ILE 214 HB -0.07 0.01 0.17 -0.04 1.89 1.96 2oukA1 ILE 214 HG12 -0.23 0.02 -0.20 -0.04 1.49 1.05 2oukA1 ILE 214 HG13 -0.20 -0.06 -0.22 -0.04 1.21 0.68 2oukA1 ILE 214 HG23 -0.06 0.01 -0.19 -0.04 0.93 0.65 2oukA1 ILE 214 HD13 -0.23 -0.01 -0.12 -0.04 0.88 0.48 2oukA1 ILE 215 H -0.29 0.40 0.17 -0.55 8.25 7.98 2oukA1 ILE 215 HA -0.15 0.10 0.50 -0.75 4.18 3.87 2oukA1 ILE 215 HB 0.02 -0.00 0.04 -0.04 1.89 1.91 2oukA1 ILE 215 HG12 -0.42 0.05 -0.02 -0.04 1.49 1.06 2oukA1 ILE 215 HG13 -0.16 -0.05 -0.07 -0.04 1.21 0.89 2oukA1 ILE 215 HG23 0.01 -0.04 -0.14 -0.04 0.93 0.73 2oukA1 ILE 215 HD13 -0.13 0.02 -0.14 -0.04 0.88 0.59 2oukA1 GLU 216 H 0.14 0.26 0.17 -0.55 8.60 8.62 2oukA1 GLU 216 HA 0.16 0.23 0.94 -0.75 4.29 4.87 2oukA1 GLU 216 HB2 0.31 -0.11 -0.18 -0.04 2.09 2.07 2oukA1 GLU 216 HB3 0.19 0.00 -0.04 -0.04 1.99 2.10 2oukA1 GLU 216 HG2 0.10 0.19 0.08 -0.04 2.34 2.67 2oukA1 GLU 216 HG3 0.41 0.06 0.13 -0.04 2.34 2.90 2oukA1 GLU 217 H 0.08 0.27 0.25 -0.55 8.60 8.66 2oukA1 GLU 217 HA 0.02 0.41 1.02 -0.75 4.29 4.98 2oukA1 GLU 217 HB2 0.03 -0.02 0.07 -0.04 2.09 2.13 2oukA1 GLU 217 HB3 0.02 -0.00 0.04 -0.04 1.99 2.01 2oukA1 GLU 217 HG2 0.01 0.04 0.06 -0.04 2.34 2.40 2oukA1 GLU 217 HG3 0.01 -0.04 -0.24 -0.04 2.34 2.04 2oukA1 GLY 218 H -0.00 0.33 0.31 -0.55 8.43 8.51 2oukA1 GLY 218 HA2 -0.01 0.03 0.39 -0.51 4.01 3.91 2oukA1 GLY 218 HA3 -0.02 0.14 0.65 -0.51 4.01 4.27 2oukA1 LYS 219 H -0.01 0.12 0.20 -0.55 8.42 8.17 2oukA1 LYS 219 HA -0.00 0.33 0.56 -0.75 4.32 4.45 2oukA1 LYS 219 HB2 -0.00 -0.18 0.13 -0.04 1.87 1.77 2oukA1 LYS 219 HB3 0.00 0.12 0.15 -0.04 1.79 2.01 2oukA1 LYS 219 HG2 -0.00 0.21 0.16 -0.04 1.46 1.79 2oukA1 LYS 219 HG3 -0.00 -0.10 0.17 -0.04 1.46 1.49 2oukA1 LYS 219 HD2 -0.00 0.02 0.07 -0.04 1.69 1.74 2oukA1 LYS 219 HD3 -0.00 -0.07 0.08 -0.04 1.68 1.65 2oukA1 LYS 219 HE2 -0.00 -0.01 0.05 -0.04 2.99 2.98 2oukA1 LYS 219 HE3 0.00 -0.02 0.08 -0.04 2.99 3.00 2oukA1 PRO 220 HA -0.03 0.02 0.31 -0.51 4.44 4.23 2oukA1 PRO 220 HB2 0.11 0.06 0.13 -0.04 2.28 2.54 2oukA1 PRO 220 HB3 0.31 -0.03 -0.13 -0.04 2.02 2.13 2oukA1 PRO 220 HG2 0.04 0.41 -0.03 -0.04 2.03 2.41 2oukA1 PRO 220 HG3 0.07 -0.08 -0.18 -0.04 2.03 1.81 2oukA1 PRO 220 HD2 0.02 0.18 0.12 -0.04 3.68 3.95 2oukA1 PRO 220 HD3 0.01 0.16 -0.22 -0.04 3.65 3.57 2oukA1 GLU 221 H 0.06 0.23 -0.10 -0.55 8.60 8.24 2oukA1 GLU 221 HA 0.12 0.06 0.35 -0.75 4.29 4.07 2oukA1 GLU 221 HB2 0.03 0.03 0.00 -0.04 2.09 2.10 2oukA1 GLU 221 HB3 0.03 0.08 0.08 -0.04 1.99 2.14 2oukA1 GLU 221 HG2 0.02 -0.09 0.02 -0.04 2.34 2.25 2oukA1 GLU 221 HG3 0.01 0.01 -0.09 -0.04 2.34 2.23 2oukA1 ASP 222 H 0.01 0.07 -0.36 -0.55 8.40 7.58 2oukA1 ASP 222 HA -0.01 0.08 0.40 -0.75 4.63 4.35 2oukA1 ASP 222 HB2 -0.02 -0.00 0.11 -0.04 2.71 2.76 2oukA1 ASP 222 HB3 -0.02 0.06 0.01 -0.04 2.70 2.71 2oukA1 LEU 223 H -0.09 0.56 -0.20 -0.55 8.37 8.09 2oukA1 LEU 223 HA -0.10 0.02 0.24 -0.75 4.35 3.76 2oukA1 LEU 223 HB2 -0.14 -0.02 -0.19 -0.04 1.64 1.25 2oukA1 LEU 223 HB3 -0.41 0.06 -0.09 -0.04 1.64 1.16 2oukA1 LEU 223 HG -0.16 -0.08 -0.12 -0.04 1.64 1.25 2oukA1 LEU 223 HD13 -0.06 -0.02 -0.32 -0.04 0.93 0.48 2oukA1 LEU 223 HD23 -0.55 0.01 -0.37 -0.04 0.89 -0.07 2oukA1 PHE 224 H -0.06 0.60 -0.15 -0.55 8.34 8.17 2oukA1 PHE 224 HA -0.04 0.05 0.45 -0.75 4.62 4.33 2oukA1 PHE 224 HB2 -0.03 0.06 0.03 -0.04 3.15 3.17 2oukA1 PHE 224 HB3 -0.05 -0.03 -0.07 -0.04 3.06 2.87 2oukA1 PHE 224 HD2 -0.04 0.05 -0.11 -0.04 7.28 7.15 2oukA1 PHE 224 HE2 0.01 -0.02 -0.14 -0.04 7.38 7.19 2oukA1 PHE 224 HZ 0.05 -0.05 -0.13 -0.04 7.32 7.15 2oukA1 ASP 225 H 0.08 0.41 -0.16 -0.55 8.40 8.18 2oukA1 ASP 225 HA 0.04 0.12 0.72 -0.75 4.63 4.75 2oukA1 ASP 225 HB2 0.03 0.16 0.11 -0.04 2.71 2.96 2oukA1 ASP 225 HB3 0.01 -0.06 0.02 -0.04 2.70 2.63 2oukA1 ARG 226 H -0.00 0.43 -0.16 -0.55 8.46 8.18 2oukA1 ARG 226 HA -0.01 0.19 0.81 -0.75 4.34 4.58 2oukA1 ARG 226 HB2 -0.02 -0.04 0.08 -0.04 1.90 1.87 2oukA1 ARG 226 HB3 -0.01 -0.02 -0.12 -0.04 1.80 1.61 2oukA1 ARG 226 HG2 -0.01 0.06 0.18 -0.04 1.67 1.86 2oukA1 ARG 226 HG3 -0.02 -0.05 0.17 -0.04 1.67 1.73 2oukA1 ARG 226 HD2 -0.01 -0.08 0.02 -0.04 3.22 3.11 2oukA1 ARG 226 HD3 -0.02 -0.01 0.01 -0.04 3.22 3.17 2oukA1 PRO 227 HA -0.05 -0.07 0.48 -0.51 4.44 4.28 2oukA1 PRO 227 HB2 -0.04 -0.12 -0.05 -0.04 2.28 2.04 2oukA1 PRO 227 HB3 -0.07 0.17 0.01 -0.04 2.02 2.09 2oukA1 PRO 227 HG2 -0.02 -0.02 0.07 -0.04 2.03 2.03 2oukA1 PRO 227 HG3 -0.03 0.02 -0.03 -0.04 2.03 1.96 2oukA1 PRO 227 HD2 -0.01 0.18 -0.20 -0.04 3.68 3.61 2oukA1 PRO 227 HD3 -0.01 0.24 -0.45 -0.04 3.65 3.38 2oukA1 GLN 228 H -0.06 0.11 0.24 -0.55 8.47 8.21 2oukA1 GLN 228 HA -0.09 0.12 0.42 -0.75 4.36 4.05 2oukA1 GLN 228 HB2 -0.12 0.07 0.16 -0.04 2.15 2.23 2oukA1 GLN 228 HB3 -0.22 -0.08 0.16 -0.04 2.02 1.84 2oukA1 GLN 228 HG2 -0.39 -0.03 -0.18 -0.04 2.40 1.76 2oukA1 GLN 228 HG3 -0.15 0.01 0.07 -0.04 2.39 2.28 2oukA1 GLN 228 HE21 -0.14 0.00 0.02 -0.04 6.97 6.81 2oukA1 GLN 228 HE22 -0.53 -0.03 -0.03 -0.04 7.69 7.06 2oukA1 HIS 229 H 0.01 -0.01 -0.09 -0.55 8.41 7.78 2oukA1 HIS 229 HA 0.01 0.25 0.79 -0.75 4.63 4.93 2oukA1 HIS 229 HB2 0.06 -0.04 -0.03 -0.04 3.26 3.21 2oukA1 HIS 229 HB3 0.05 -0.13 0.04 -0.04 3.20 3.11 2oukA1 HIS 229 HD2 0.01 -0.04 0.06 -0.04 6.97 6.96 2oukA1 HIS 229 HE1 0.00 0.02 0.08 -0.04 7.75 7.81 2oukA1 GLU 230 H 0.18 0.15 0.14 -0.55 8.60 8.53 2oukA1 GLU 230 HA 0.06 0.20 0.44 -0.75 4.29 4.23 2oukA1 GLU 230 HB2 0.06 0.01 0.12 -0.04 2.09 2.25 2oukA1 GLU 230 HB3 0.06 0.10 0.12 -0.04 1.99 2.23 2oukA1 GLU 230 HG2 0.08 -0.10 0.18 -0.04 2.34 2.45 2oukA1 GLU 230 HG3 0.04 0.09 0.10 -0.04 2.34 2.53 2oukA1 ARG 231 H 0.10 0.19 0.08 -0.55 8.46 8.27 2oukA1 ARG 231 HA 0.11 0.06 0.35 -0.75 4.34 4.11 2oukA1 ARG 231 HB2 0.24 0.04 0.08 -0.04 1.90 2.21 2oukA1 ARG 231 HB3 0.11 0.06 0.11 -0.04 1.80 2.03 2oukA1 ARG 231 HG2 0.08 -0.04 0.09 -0.04 1.67 1.75 2oukA1 ARG 231 HG3 0.20 -0.01 -0.09 -0.04 1.67 1.73 2oukA1 ARG 231 HD2 0.06 0.01 -0.04 -0.04 3.22 3.20 2oukA1 ARG 231 HD3 0.05 0.02 0.00 -0.04 3.22 3.26 2oukA1 THR 232 H 0.11 0.06 -1.19 -0.55 8.28 6.71 2oukA1 THR 232 HA -0.62 0.07 0.46 -0.75 4.39 3.54 2oukA1 THR 232 HB 0.01 0.22 -0.07 -0.04 4.32 4.43 2oukA1 THR 232 HG23 -0.25 0.01 -0.13 -0.04 1.22 0.82 2oukA1 LYS 233 H 0.01 0.47 0.07 -0.55 8.42 8.41 2oukA1 LYS 233 HA -0.03 0.09 0.36 -0.75 4.32 3.99 2oukA1 LYS 233 HB2 0.02 -0.01 0.16 -0.04 1.87 2.00 2oukA1 LYS 233 HB3 0.00 -0.03 0.03 -0.04 1.79 1.75 2oukA1 LYS 233 HG2 -0.01 0.03 0.08 -0.04 1.46 1.52 2oukA1 LYS 233 HG3 0.01 0.31 0.18 -0.04 1.46 1.93 2oukA1 LYS 233 HD2 0.02 -0.11 0.02 -0.04 1.69 1.58 2oukA1 LYS 233 HD3 0.00 -0.07 0.01 -0.04 1.68 1.58 2oukA1 LYS 233 HE2 -0.01 0.11 -0.00 -0.04 2.99 3.05 2oukA1 LYS 233 HE3 0.00 0.09 -0.15 -0.04 2.99 2.89 2oukA1 ALA 234 H 0.04 0.26 -0.24 -0.55 8.40 7.92 2oukA1 ALA 234 HA 0.04 0.05 0.32 -0.75 4.34 3.99 2oukA1 ALA 234 HB3 0.09 0.01 0.01 -0.04 1.41 1.48 2oukA1 PHE 235 H 0.14 0.40 -0.28 -0.55 8.34 8.05 2oukA1 PHE 235 HA 0.05 -0.00 0.42 -0.75 4.62 4.34 2oukA1 PHE 235 HB2 0.11 -0.00 0.14 -0.04 3.15 3.36 2oukA1 PHE 235 HB3 -0.37 0.10 0.19 -0.04 3.06 2.94 2oukA1 PHE 235 HD2 -0.15 0.01 -0.03 -0.04 7.28 7.08 2oukA1 PHE 235 HE2 0.16 -0.02 -0.13 -0.04 7.38 7.34 2oukA1 PHE 235 HZ 0.22 -0.02 -0.08 -0.04 7.32 7.40 2oukA1 LEU 236 H -0.11 0.60 -0.05 -0.55 8.37 8.25 2oukA1 LEU 236 HA -0.39 -0.03 0.38 -0.75 4.35 3.55 2oukA1 LEU 236 HB2 -0.09 0.14 0.13 -0.04 1.64 1.78 2oukA1 LEU 236 HB3 -0.05 0.02 -0.02 -0.04 1.64 1.56 2oukA1 LEU 236 HG 0.10 -0.07 0.03 -0.04 1.64 1.65 2oukA1 LEU 236 HD13 -0.15 -0.01 -0.06 -0.04 0.93 0.67 2oukA1 LEU 236 HD23 -0.04 0.03 -0.03 -0.04 0.89 0.80 2oukA1 SER 237 H -0.05 0.51 -0.34 -0.55 8.46 8.03 2oukA1 SER 237 HA -0.03 0.03 0.46 -0.75 4.49 4.20 2oukA1 SER 237 HB2 0.00 -0.09 0.04 -0.04 3.95 3.86 2oukA1 SER 237 HB3 -0.01 0.05 0.07 -0.04 3.93 4.01 2oukA1 LYS 238 H -0.03 0.47 -0.10 -0.55 8.42 8.20 2oukA1 LYS 238 HA 0.01 -0.01 0.43 -0.75 4.32 3.99 2oukA1 LYS 238 HB2 0.04 0.11 0.17 -0.04 1.87 2.15 2oukA1 LYS 238 HB3 0.03 -0.01 0.01 -0.04 1.79 1.78 2oukA1 LYS 238 HG2 0.03 -0.03 0.09 -0.04 1.46 1.51 2oukA1 LYS 238 HG3 0.04 -0.02 0.04 -0.04 1.46 1.49 2oukA1 LYS 238 HD2 0.09 -0.03 0.02 -0.04 1.69 1.73 2oukA1 LYS 238 HD3 0.08 0.00 0.03 -0.04 1.68 1.76 2oukA1 LYS 238 HE2 0.05 -0.04 0.02 -0.04 2.99 2.97 2oukA1 LYS 238 HE3 0.03 0.00 0.03 -0.04 2.99 3.01 2oukA1 VAL 239 H -0.10 0.11 -1.35 -0.55 8.24 6.35 2oukA1 VAL 239 HA -0.15 -0.03 0.29 -0.75 4.13 3.49 2oukA1 VAL 239 HB -0.03 0.40 0.21 -0.04 2.12 2.66 2oukA1 VAL 239 HG13 0.12 -0.05 -0.06 -0.04 0.97 0.95 2oukA1 VAL 239 HG23 -0.03 -0.04 0.01 -0.04 0.95 0.84 2oukA1 PHE 240 H 0.39 0.08 0.03 -0.55 8.34 8.29 2oukA1 PHE 240 HA -0.03 0.24 0.70 -0.75 4.62 4.76 2oukA1 PHE 240 HB2 -0.02 -0.02 0.10 -0.04 3.15 3.17 2oukA1 PHE 240 HB3 -0.04 -0.01 -0.13 -0.04 3.06 2.84 2oukA1 PHE 240 HD2 -0.03 0.00 0.07 -0.04 7.28 7.28 2oukA1 PHE 240 HE2 -0.02 -0.00 0.02 -0.04 7.38 7.34 2oukA1 PHE 240 HZ -0.02 -0.01 0.02 -0.04 7.32 7.27