============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. PHE 15 1.000 61.360 85.418 31.373 -99.200 -91.000 PHE 16 1.000 61.705 78.442 32.374 -99.200 -91.000 PHE 28 1.000 65.122 67.368 15.650 -99.200 -91.000 HIS 33 0.900 76.028 75.019 8.589 -99.200 -91.000 TYR 36 0.840 79.205 79.648 18.257 -99.200 -91.000 TYR 56 0.840 68.080 68.207 28.103 -99.200 -91.000 PHE 61 1.000 69.296 66.737 10.472 -99.200 -91.000 TYR 73 0.840 58.473 66.901 16.831 -99.200 -91.000 PHE 90 1.000 51.173 74.533 20.484 -99.200 -91.000 TYR 94 0.840 64.113 80.658 19.455 -99.200 -91.000 PHE 95 1.000 65.824 75.733 11.804 -99.200 -91.000 HIS 101 0.900 69.923 92.608 22.767 -99.200 -91.000 PHE 103 1.000 68.709 82.925 28.272 -99.200 -91.000 PHE 106 1.000 65.165 78.614 23.681 -99.200 -91.000 PHE 140 1.000 68.090 84.123 7.033 -99.200 -91.000 TYR 147 0.840 64.314 98.204 17.300 -99.200 -91.000 HIS 156 0.900 59.595 81.641 17.329 -99.200 -91.000 PHE 158 1.000 51.833 86.917 12.583 -99.200 -91.000 TYR 180 0.840 71.934 77.031 10.712 -99.200 -91.000 TRP 183 1.040 68.884 79.203 5.395 -99.200 -91.000 TRP6 183 1.020 67.893 78.176 7.288 -99.200 -91.000 TYR 187 0.840 66.491 83.310 1.663 -99.200 -91.000 PHE 207 1.000 59.035 91.846 6.742 -99.200 -91.000 TYR 211 0.840 57.939 95.687 7.649 -99.200 -91.000 PHE 216 1.000 56.559 89.333 10.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1j08A1 GLY 2 HA2 -0.03 0.01 0.12 -0.51 4.01 3.61 1j08A1 GLY 2 HA3 -0.03 -0.02 0.14 -0.51 4.01 3.59 1j08A1 LEU 3 H -0.05 0.17 0.06 -0.55 8.37 8.00 1j08A1 LEU 3 HA -0.08 0.07 0.45 -0.75 4.35 4.03 1j08A1 LEU 3 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 1j08A1 LEU 3 HB3 -0.08 0.02 -0.03 -0.04 1.64 1.51 1j08A1 LEU 3 HG -0.16 -0.02 -0.03 -0.04 1.64 1.38 1j08A1 LEU 3 HD13 -0.10 -0.01 0.02 -0.04 0.93 0.80 1j08A1 LEU 3 HD23 -0.10 -0.02 -0.05 -0.04 0.89 0.68 1j08A1 ILE 4 H -0.05 0.16 -0.22 -0.55 8.25 7.58 1j08A1 ILE 4 HA -0.10 0.13 0.83 -0.75 4.18 4.29 1j08A1 ILE 4 HB -0.02 0.03 -0.00 -0.04 1.89 1.86 1j08A1 ILE 4 HG12 -0.18 0.04 -0.15 -0.04 1.49 1.16 1j08A1 ILE 4 HG13 -0.09 -0.11 -0.33 -0.04 1.21 0.65 1j08A1 ILE 4 HG23 -0.00 0.04 -0.18 -0.04 0.93 0.75 1j08A1 ILE 4 HD13 0.10 0.02 -0.13 -0.04 0.88 0.83 1j08A1 SER 5 H -0.05 0.11 0.06 -0.55 8.46 8.03 1j08A1 SER 5 HA -0.02 0.18 0.41 -0.75 4.49 4.30 1j08A1 SER 5 HB2 -0.02 -0.01 0.13 -0.04 3.95 4.00 1j08A1 SER 5 HB3 -0.03 0.14 0.10 -0.04 3.93 4.10 1j08A1 GLU 6 H -0.01 0.20 0.17 -0.55 8.60 8.42 1j08A1 GLU 6 HA 0.00 0.15 0.39 -0.75 4.29 4.09 1j08A1 GLU 6 HB2 -0.00 -0.03 0.18 -0.04 2.09 2.19 1j08A1 GLU 6 HB3 0.00 0.05 -0.04 -0.04 1.99 1.96 1j08A1 GLU 6 HG2 0.00 0.03 0.05 -0.04 2.34 2.38 1j08A1 GLU 6 HG3 0.01 0.05 0.06 -0.04 2.34 2.41 1j08A1 GLU 7 H -0.00 0.06 -0.18 -0.55 8.60 7.94 1j08A1 GLU 7 HA 0.00 0.14 0.45 -0.75 4.29 4.12 1j08A1 GLU 7 HB2 -0.00 -0.06 0.07 -0.04 2.09 2.05 1j08A1 GLU 7 HB3 0.00 0.06 -0.06 -0.04 1.99 1.95 1j08A1 GLU 7 HG2 0.00 0.06 0.03 -0.04 2.34 2.38 1j08A1 GLU 7 HG3 -0.00 -0.03 0.03 -0.04 2.34 2.29 1j08A1 ASP 8 H -0.00 0.07 -0.24 -0.55 8.40 7.68 1j08A1 ASP 8 HA 0.02 0.05 0.40 -0.75 4.63 4.35 1j08A1 ASP 8 HB2 -0.00 0.09 0.06 -0.04 2.71 2.81 1j08A1 ASP 8 HB3 0.03 0.03 -0.02 -0.04 2.70 2.70 1j08A1 LYS 9 H 0.01 0.49 -0.28 -0.55 8.42 8.08 1j08A1 LYS 9 HA 0.01 0.02 0.32 -0.75 4.32 3.92 1j08A1 LYS 9 HB2 0.01 0.12 0.12 -0.04 1.87 2.09 1j08A1 LYS 9 HB3 0.03 0.04 -0.03 -0.04 1.79 1.79 1j08A1 LYS 9 HG2 0.03 0.01 -0.06 -0.04 1.46 1.39 1j08A1 LYS 9 HG3 0.01 0.09 -0.19 -0.04 1.46 1.32 1j08A1 LYS 9 HD2 0.01 -0.09 -0.06 -0.04 1.69 1.51 1j08A1 LYS 9 HD3 0.02 0.05 -0.04 -0.04 1.68 1.67 1j08A1 LYS 9 HE2 0.02 0.02 -0.04 -0.04 2.99 2.95 1j08A1 LYS 9 HE3 0.00 0.19 -0.08 -0.04 2.99 3.06 1j08A1 ARG 10 H 0.01 0.42 -0.22 -0.55 8.46 8.12 1j08A1 ARG 10 HA 0.02 0.05 0.40 -0.75 4.34 4.06 1j08A1 ARG 10 HB2 0.01 0.16 0.20 -0.04 1.90 2.22 1j08A1 ARG 10 HB3 0.01 -0.04 0.03 -0.04 1.80 1.76 1j08A1 ARG 10 HG2 0.01 -0.01 0.05 -0.04 1.67 1.68 1j08A1 ARG 10 HG3 0.01 0.16 0.13 -0.04 1.67 1.94 1j08A1 ARG 10 HD2 0.01 -0.07 0.05 -0.04 3.22 3.17 1j08A1 ARG 10 HD3 0.01 -0.01 0.01 -0.04 3.22 3.18 1j08A1 ILE 11 H 0.02 0.46 -0.13 -0.55 8.25 8.05 1j08A1 ILE 11 HA 0.02 0.02 0.41 -0.75 4.18 3.87 1j08A1 ILE 11 HB 0.05 0.06 0.14 -0.04 1.89 2.10 1j08A1 ILE 11 HG12 0.02 -0.02 0.01 -0.04 1.49 1.46 1j08A1 ILE 11 HG13 0.02 0.24 0.08 -0.04 1.21 1.51 1j08A1 ILE 11 HG23 0.08 -0.01 -0.08 -0.04 0.93 0.87 1j08A1 ILE 11 HD13 0.02 -0.03 -0.06 -0.04 0.88 0.77 1j08A1 ILE 12 H 0.00 0.75 -0.09 -0.55 8.25 8.36 1j08A1 ILE 12 HA 0.12 -0.02 0.40 -0.75 4.18 3.93 1j08A1 ILE 12 HB -0.15 0.16 0.14 -0.04 1.89 1.99 1j08A1 ILE 12 HG12 -0.19 -0.08 -0.02 -0.04 1.49 1.16 1j08A1 ILE 12 HG13 -0.01 0.26 0.03 -0.04 1.21 1.45 1j08A1 ILE 12 HG23 -0.88 -0.02 -0.07 -0.04 0.93 -0.08 1j08A1 ILE 12 HD13 0.06 -0.03 -0.12 -0.04 0.88 0.75 1j08A1 LYS 13 H -0.03 0.60 -0.16 -0.55 8.42 8.28 1j08A1 LYS 13 HA 0.04 -0.03 0.42 -0.75 4.32 3.99 1j08A1 LYS 13 HB2 0.03 0.16 0.20 -0.04 1.87 2.22 1j08A1 LYS 13 HB3 0.04 -0.00 0.00 -0.04 1.79 1.79 1j08A1 LYS 13 HG2 0.14 -0.04 0.01 -0.04 1.46 1.53 1j08A1 LYS 13 HG3 0.13 -0.02 0.04 -0.04 1.46 1.58 1j08A1 LYS 13 HD2 0.06 -0.07 0.01 -0.04 1.69 1.64 1j08A1 LYS 13 HD3 0.08 0.24 0.11 -0.04 1.68 2.06 1j08A1 LYS 13 HE2 0.04 -0.05 0.00 -0.04 2.99 2.94 1j08A1 LYS 13 HE3 0.04 -0.05 0.01 -0.04 2.99 2.96 1j08A1 GLU 14 H 0.01 0.56 0.00 -0.55 8.60 8.63 1j08A1 GLU 14 HA 0.01 0.12 0.56 -0.75 4.29 4.23 1j08A1 GLU 14 HB2 -0.01 -0.02 0.05 -0.04 2.09 2.07 1j08A1 GLU 14 HB3 0.00 -0.02 0.08 -0.04 1.99 2.02 1j08A1 GLU 14 HG2 0.00 0.18 0.16 -0.04 2.34 2.64 1j08A1 GLU 14 HG3 -0.02 0.00 -0.08 -0.04 2.34 2.19 1j08A1 GLU 15 H -0.01 0.59 -0.07 -0.55 8.60 8.56 1j08A1 GLU 15 HA -0.17 0.14 0.70 -0.75 4.29 4.19 1j08A1 GLU 15 HB2 -0.14 0.10 0.07 -0.04 2.09 2.08 1j08A1 GLU 15 HB3 -0.48 -0.07 0.06 -0.04 1.99 1.46 1j08A1 GLU 15 HG2 -0.03 0.04 0.09 -0.04 2.34 2.40 1j08A1 GLU 15 HG3 -0.08 -0.09 0.01 -0.04 2.34 2.14 1j08A1 PHE 16 H 0.05 0.38 -0.20 -0.55 8.34 8.02 1j08A1 PHE 16 HA -0.03 0.25 1.13 -0.75 4.62 5.21 1j08A1 PHE 16 HB2 -0.49 0.12 0.23 -0.04 3.15 2.97 1j08A1 PHE 16 HB3 -0.10 -0.00 -0.03 -0.04 3.06 2.89 1j08A1 PHE 16 HD2 -0.13 0.05 -0.08 -0.04 7.28 7.07 1j08A1 PHE 16 HE2 -0.07 -0.04 -0.09 -0.04 7.38 7.15 1j08A1 PHE 16 HZ -0.06 -0.06 -0.05 -0.04 7.32 7.11 1j08A1 PHE 17 H -0.06 0.42 0.21 -0.55 8.34 8.35 1j08A1 PHE 17 HA 0.04 0.02 0.32 -0.75 4.62 4.25 1j08A1 PHE 17 HB2 0.04 0.05 0.07 -0.04 3.15 3.28 1j08A1 PHE 17 HB3 0.02 -0.02 0.07 -0.04 3.06 3.09 1j08A1 PHE 17 HD2 0.03 -0.00 -0.14 -0.04 7.28 7.13 1j08A1 PHE 17 HE2 -0.06 0.05 -0.01 -0.04 7.38 7.32 1j08A1 PHE 17 HZ -0.08 -0.06 -0.05 -0.04 7.32 7.08 1j08A1 SER 18 H 0.11 0.18 -0.56 -0.55 8.46 7.64 1j08A1 SER 18 HA 0.07 0.06 0.54 -0.75 4.49 4.41 1j08A1 SER 18 HB2 0.02 -0.08 0.11 -0.04 3.95 3.96 1j08A1 SER 18 HB3 0.04 0.05 0.12 -0.04 3.93 4.10 1j08A1 LYS 19 H 0.08 0.46 -0.25 -0.55 8.42 8.16 1j08A1 LYS 19 HA 0.01 0.14 0.71 -0.75 4.32 4.43 1j08A1 LYS 19 HB2 0.03 0.05 0.01 -0.04 1.87 1.92 1j08A1 LYS 19 HB3 0.01 -0.07 0.08 -0.04 1.79 1.76 1j08A1 LYS 19 HG2 -0.02 -0.03 -0.09 -0.04 1.46 1.28 1j08A1 LYS 19 HG3 -0.02 0.00 -0.16 -0.04 1.46 1.25 1j08A1 LYS 19 HD2 -0.05 0.02 0.03 -0.04 1.69 1.64 1j08A1 LYS 19 HD3 -0.03 -0.08 -0.01 -0.04 1.68 1.52 1j08A1 LYS 19 HE2 -0.07 -0.07 -0.01 -0.04 2.99 2.80 1j08A1 LYS 19 HE3 -0.12 0.15 -0.01 -0.04 2.99 2.96 1j08A1 MET 20 H 0.07 0.17 -0.34 -0.55 8.47 7.82 1j08A1 MET 20 HA 0.00 -0.01 0.38 -0.75 4.52 4.14 1j08A1 MET 20 HB2 0.00 0.13 0.04 -0.04 2.15 2.27 1j08A1 MET 20 HB3 -0.05 0.07 -0.10 -0.04 2.03 1.92 1j08A1 MET 20 HG2 -0.03 0.02 -0.04 -0.04 2.63 2.54 1j08A1 MET 20 HG3 0.11 -0.08 -0.03 -0.04 2.56 2.52 1j08A1 MET 20 HE3 -0.21 0.05 -0.08 -0.04 2.10 1.81 1j08A1 VAL 21 H -0.03 0.04 0.01 -0.55 8.24 7.71 1j08A1 VAL 21 HA -0.01 0.17 0.88 -0.75 4.13 4.42 1j08A1 VAL 21 HB -0.02 0.04 0.07 -0.04 2.12 2.17 1j08A1 VAL 21 HG13 -0.01 -0.02 -0.09 -0.04 0.97 0.81 1j08A1 VAL 21 HG23 -0.01 0.02 -0.12 -0.04 0.95 0.81 1j08A1 ASN 22 H -0.04 0.34 0.14 -0.55 8.53 8.41 1j08A1 ASN 22 HA -0.03 0.11 0.75 -0.75 4.76 4.84 1j08A1 ASN 22 HB2 -0.06 0.19 0.21 -0.04 2.88 3.18 1j08A1 ASN 22 HB3 -0.03 -0.01 0.11 -0.04 2.79 2.82 1j08A1 ASN 22 HD21 -0.00 -0.08 0.03 -0.04 7.03 6.93 1j08A1 ASN 22 HD22 -0.04 0.54 0.18 -0.04 7.74 8.38 1j08A1 PRO 23 HA -0.08 0.23 0.65 -0.51 4.44 4.73 1j08A1 PRO 23 HB2 -0.05 -0.04 -0.05 -0.04 2.28 2.11 1j08A1 PRO 23 HB3 -0.04 0.04 0.13 -0.04 2.02 2.11 1j08A1 PRO 23 HG2 -0.02 -0.03 0.08 -0.04 2.03 2.01 1j08A1 PRO 23 HG3 -0.02 0.01 0.08 -0.04 2.03 2.06 1j08A1 PRO 23 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 1j08A1 PRO 23 HD3 -0.03 0.15 0.20 -0.04 3.65 3.93 1j08A1 VAL 24 H -0.11 0.90 0.51 -0.55 8.24 8.99 1j08A1 VAL 24 HA -0.10 0.17 1.17 -0.75 4.13 4.61 1j08A1 VAL 24 HB -0.19 -0.05 0.19 -0.04 2.12 2.03 1j08A1 VAL 24 HG13 -0.16 0.00 -0.12 -0.04 0.97 0.65 1j08A1 VAL 24 HG23 -0.16 0.09 -0.07 -0.04 0.95 0.78 1j08A1 LYS 25 H -0.07 0.51 0.27 -0.55 8.42 8.57 1j08A1 LYS 25 HA -0.05 0.29 1.01 -0.75 4.32 4.83 1j08A1 LYS 25 HB2 -0.04 0.05 -0.18 -0.04 1.87 1.66 1j08A1 LYS 25 HB3 -0.04 -0.16 0.02 -0.04 1.79 1.57 1j08A1 LYS 25 HG2 -0.07 -0.05 -0.50 -0.04 1.46 0.80 1j08A1 LYS 25 HG3 -0.06 0.02 -0.34 -0.04 1.46 1.04 1j08A1 LYS 25 HD2 -0.05 0.03 -0.20 -0.04 1.69 1.44 1j08A1 LYS 25 HD3 -0.03 -0.01 -0.19 -0.04 1.68 1.40 1j08A1 LYS 25 HE2 -0.09 -0.03 -0.22 -0.04 2.99 2.61 1j08A1 LYS 25 HE3 -0.10 0.03 -0.32 -0.04 2.99 2.55 1j08A1 LEU 26 H 0.00 0.82 0.44 -0.55 8.37 9.08 1j08A1 LEU 26 HA -0.03 0.17 0.81 -0.75 4.35 4.55 1j08A1 LEU 26 HB2 0.10 -0.07 0.25 -0.04 1.64 1.88 1j08A1 LEU 26 HB3 0.08 -0.05 0.00 -0.04 1.64 1.64 1j08A1 LEU 26 HG -0.03 0.13 0.01 -0.04 1.64 1.70 1j08A1 LEU 26 HD13 0.09 -0.01 -0.04 -0.04 0.93 0.93 1j08A1 LEU 26 HD23 -0.14 0.00 -0.10 -0.04 0.89 0.61 1j08A1 ILE 27 H -0.07 0.61 0.32 -0.55 8.25 8.56 1j08A1 ILE 27 HA -0.15 0.16 0.92 -0.75 4.18 4.36 1j08A1 ILE 27 HB -0.23 0.00 0.23 -0.04 1.89 1.85 1j08A1 ILE 27 HG12 -0.17 -0.01 -0.18 -0.04 1.49 1.08 1j08A1 ILE 27 HG13 -0.17 0.07 -0.17 -0.04 1.21 0.90 1j08A1 ILE 27 HG23 -0.50 -0.00 -0.13 -0.04 0.93 0.25 1j08A1 ILE 27 HD13 -0.46 0.00 -0.07 -0.04 0.88 0.32 1j08A1 VAL 28 H -0.10 0.51 0.29 -0.55 8.24 8.39 1j08A1 VAL 28 HA 0.03 0.28 1.10 -0.75 4.13 4.78 1j08A1 VAL 28 HB 0.02 -0.05 0.12 -0.04 2.12 2.16 1j08A1 VAL 28 HG13 0.03 -0.02 -0.22 -0.04 0.97 0.72 1j08A1 VAL 28 HG23 0.04 0.01 -0.16 -0.04 0.95 0.80 1j08A1 PHE 29 H 0.26 0.80 0.45 -0.55 8.34 9.30 1j08A1 PHE 29 HA 0.08 0.20 0.93 -0.75 4.62 5.08 1j08A1 PHE 29 HB2 -0.05 -0.01 0.17 -0.04 3.15 3.22 1j08A1 PHE 29 HB3 0.10 -0.07 -0.06 -0.04 3.06 2.99 1j08A1 PHE 29 HD2 0.13 0.03 -0.09 -0.04 7.28 7.30 1j08A1 PHE 29 HE2 0.04 0.03 -0.17 -0.04 7.38 7.25 1j08A1 PHE 29 HZ 0.14 0.10 -0.27 -0.04 7.32 7.24 1j08A1 ILE 30 H 0.16 0.72 0.43 -0.55 8.25 9.01 1j08A1 ILE 30 HA 0.09 0.08 0.95 -0.75 4.18 4.55 1j08A1 ILE 30 HB 0.07 0.04 0.06 -0.04 1.89 2.01 1j08A1 ILE 30 HG12 0.06 -0.01 0.01 -0.04 1.49 1.50 1j08A1 ILE 30 HG13 0.05 -0.00 -0.55 -0.04 1.21 0.67 1j08A1 ILE 30 HG23 0.06 -0.01 -0.11 -0.04 0.93 0.83 1j08A1 ILE 30 HD13 0.03 -0.01 -0.07 -0.04 0.88 0.79 1j08A1 GLY 31 H 0.09 0.22 0.07 -0.55 8.43 8.26 1j08A1 GLY 31 HA2 0.17 0.12 0.85 -0.51 4.01 4.65 1j08A1 GLY 31 HA3 0.20 0.03 0.31 -0.51 4.01 4.04 1j08A1 LYS 32 H 0.10 0.16 0.13 -0.55 8.42 8.25 1j08A1 LYS 32 HA 0.03 0.22 0.80 -0.75 4.32 4.61 1j08A1 LYS 32 HB2 0.03 0.02 0.07 -0.04 1.87 1.96 1j08A1 LYS 32 HB3 0.02 0.03 0.16 -0.04 1.79 1.96 1j08A1 LYS 32 HG2 0.04 0.01 -0.17 -0.04 1.46 1.30 1j08A1 LYS 32 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 1j08A1 LYS 32 HD2 0.03 0.02 -0.02 -0.04 1.69 1.67 1j08A1 LYS 32 HD3 0.02 0.02 0.01 -0.04 1.68 1.70 1j08A1 LYS 32 HE2 0.01 -0.01 0.04 -0.04 2.99 3.00 1j08A1 LYS 32 HE3 0.02 0.00 -0.01 -0.04 2.99 2.96 1j08A1 GLU 33 H 0.05 0.04 -0.17 -0.55 8.60 7.98 1j08A1 GLU 33 HA -0.08 0.21 0.95 -0.75 4.29 4.62 1j08A1 GLU 33 HB2 0.06 0.05 0.02 -0.04 2.09 2.18 1j08A1 GLU 33 HB3 -0.14 0.02 0.09 -0.04 1.99 1.93 1j08A1 GLU 33 HG2 0.05 -0.16 -0.10 -0.04 2.34 2.09 1j08A1 GLU 33 HG3 0.03 0.07 -0.02 -0.04 2.34 2.39 1j08A1 HIS 34 H -0.32 0.16 0.16 -0.55 8.41 7.87 1j08A1 HIS 34 HA -0.15 0.02 0.42 -0.75 4.63 4.16 1j08A1 HIS 34 HB2 -0.19 0.25 -0.10 -0.04 3.26 3.19 1j08A1 HIS 34 HB3 -0.50 0.03 0.30 -0.04 3.20 2.99 1j08A1 HIS 34 HD2 -0.15 0.20 0.26 -0.04 6.97 7.23 1j08A1 HIS 34 HE1 0.06 0.01 0.01 -0.04 7.75 7.79 1j08A1 CYS 35 H -0.06 0.10 -0.68 -0.55 8.50 7.32 1j08A1 CYS 35 HA -0.08 0.24 1.24 -0.75 4.58 5.23 1j08A1 CYS 35 HB2 0.01 0.22 -0.10 -0.04 2.97 3.06 1j08A1 CYS 35 HB3 -0.00 0.01 0.15 -0.04 2.97 3.08 1j08A1 GLN 36 H -0.27 0.27 -0.16 -0.55 8.47 7.76 1j08A1 GLN 36 HA -0.12 0.12 0.41 -0.75 4.36 4.02 1j08A1 GLN 36 HB2 -1.11 -0.01 0.01 -0.04 2.15 1.00 1j08A1 GLN 36 HB3 -0.25 0.05 0.07 -0.04 2.02 1.85 1j08A1 GLN 36 HG2 -0.24 0.06 0.03 -0.04 2.40 2.22 1j08A1 GLN 36 HG3 -0.17 0.01 0.03 -0.04 2.39 2.21 1j08A1 GLN 36 HE21 -0.18 0.13 0.14 -0.04 6.97 7.03 1j08A1 GLN 36 HE22 -0.27 0.02 0.04 -0.04 7.69 7.45 1j08A1 TYR 37 H -0.24 0.12 -0.24 -0.55 8.29 7.38 1j08A1 TYR 37 HA -0.01 0.24 0.87 -0.75 4.56 4.89 1j08A1 TYR 37 HB2 -0.01 -0.00 0.11 -0.04 3.06 3.12 1j08A1 TYR 37 HB3 -0.02 -0.01 0.16 -0.04 2.98 3.06 1j08A1 TYR 37 HD2 -0.00 0.06 -0.16 -0.04 7.15 7.00 1j08A1 TYR 37 HE2 0.01 0.03 -0.07 -0.04 6.85 6.78 1j08A1 CYS 38 H 0.03 0.51 -0.43 -0.55 8.50 8.06 1j08A1 CYS 38 HA 0.04 0.07 0.44 -0.75 4.58 4.37 1j08A1 CYS 38 HB2 0.02 0.31 0.15 -0.04 2.97 3.41 1j08A1 CYS 38 HB3 0.02 0.03 -0.09 -0.04 2.97 2.89 1j08A1 ASP 39 H 0.04 0.21 -0.08 -0.55 8.40 8.01 1j08A1 ASP 39 HA 0.01 0.11 0.40 -0.75 4.63 4.40 1j08A1 ASP 39 HB2 0.02 0.01 0.05 -0.04 2.71 2.75 1j08A1 ASP 39 HB3 0.00 0.06 0.01 -0.04 2.70 2.73 1j08A1 GLN 40 H 0.03 0.08 -0.38 -0.55 8.47 7.66 1j08A1 GLN 40 HA -0.04 0.11 0.42 -0.75 4.36 4.09 1j08A1 GLN 40 HB2 -0.01 0.05 0.08 -0.04 2.15 2.23 1j08A1 GLN 40 HB3 -0.08 0.02 -0.04 -0.04 2.02 1.89 1j08A1 GLN 40 HG2 -0.06 0.05 -0.01 -0.04 2.40 2.34 1j08A1 GLN 40 HG3 -0.02 -0.05 -0.01 -0.04 2.39 2.27 1j08A1 GLN 40 HE21 -0.15 0.00 -0.01 -0.04 6.97 6.77 1j08A1 GLN 40 HE22 -0.09 0.04 -0.01 -0.04 7.69 7.58 1j08A1 LEU 41 H 0.01 0.41 -0.15 -0.55 8.37 8.10 1j08A1 LEU 41 HA -0.07 0.01 0.33 -0.75 4.35 3.86 1j08A1 LEU 41 HB2 0.01 -0.03 0.07 -0.04 1.64 1.65 1j08A1 LEU 41 HB3 0.01 0.08 0.17 -0.04 1.64 1.86 1j08A1 LEU 41 HG -0.02 0.02 -0.26 -0.04 1.64 1.34 1j08A1 LEU 41 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.75 1j08A1 LEU 41 HD23 0.04 -0.01 -0.14 -0.04 0.89 0.74 1j08A1 LYS 42 H -0.02 0.72 -0.09 -0.55 8.42 8.47 1j08A1 LYS 42 HA -0.08 0.01 0.36 -0.75 4.32 3.85 1j08A1 LYS 42 HB2 -0.01 0.05 0.10 -0.04 1.87 1.97 1j08A1 LYS 42 HB3 -0.01 -0.01 -0.03 -0.04 1.79 1.70 1j08A1 LYS 42 HG2 0.01 -0.03 -0.02 -0.04 1.46 1.38 1j08A1 LYS 42 HG3 0.01 0.09 0.02 -0.04 1.46 1.54 1j08A1 LYS 42 HD2 0.04 0.01 -0.04 -0.04 1.69 1.65 1j08A1 LYS 42 HD3 0.03 -0.02 -0.06 -0.04 1.68 1.59 1j08A1 LYS 42 HE2 0.02 -0.06 -0.23 -0.04 2.99 2.69 1j08A1 LYS 42 HE3 0.01 0.02 -0.07 -0.04 2.99 2.91 1j08A1 GLN 43 H -0.05 0.55 -0.21 -0.55 8.47 8.21 1j08A1 GLN 43 HA -0.08 0.03 0.45 -0.75 4.36 4.00 1j08A1 GLN 43 HB2 -0.04 0.10 0.15 -0.04 2.15 2.31 1j08A1 GLN 43 HB3 -0.06 0.02 0.12 -0.04 2.02 2.06 1j08A1 GLN 43 HG2 -0.05 -0.08 -0.03 -0.04 2.40 2.20 1j08A1 GLN 43 HG3 -0.04 0.00 0.08 -0.04 2.39 2.39 1j08A1 GLN 43 HE21 -0.03 0.07 -0.05 -0.04 6.97 6.92 1j08A1 GLN 43 HE22 -0.04 -0.19 0.02 -0.04 7.69 7.44 1j08A1 LEU 44 H -0.09 0.68 -0.21 -0.55 8.37 8.21 1j08A1 LEU 44 HA -0.06 -0.03 0.37 -0.75 4.35 3.87 1j08A1 LEU 44 HB2 -0.10 0.01 0.05 -0.04 1.64 1.56 1j08A1 LEU 44 HB3 -0.11 0.11 0.17 -0.04 1.64 1.77 1j08A1 LEU 44 HG -0.01 0.01 -0.27 -0.04 1.64 1.33 1j08A1 LEU 44 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1j08A1 LEU 44 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 1j08A1 VAL 45 H -0.15 0.56 -0.01 -0.55 8.24 8.09 1j08A1 VAL 45 HA -0.02 0.03 0.36 -0.75 4.13 3.75 1j08A1 VAL 45 HB -0.09 -0.01 0.02 -0.04 2.12 2.01 1j08A1 VAL 45 HG13 0.00 0.03 -0.01 -0.04 0.97 0.95 1j08A1 VAL 45 HG23 -0.49 0.03 -0.05 -0.04 0.95 0.41 1j08A1 GLN 46 H -0.36 0.34 -0.47 -0.55 8.47 7.43 1j08A1 GLN 46 HA -0.55 0.04 0.45 -0.75 4.36 3.55 1j08A1 GLN 46 HB2 -0.40 0.04 0.09 -0.04 2.15 1.84 1j08A1 GLN 46 HB3 -0.16 0.11 0.15 -0.04 2.02 2.09 1j08A1 GLN 46 HG2 0.01 -0.00 -0.20 -0.04 2.40 2.16 1j08A1 GLN 46 HG3 0.15 -0.02 0.02 -0.04 2.39 2.49 1j08A1 GLN 46 HE21 0.03 -0.03 -0.02 -0.04 6.97 6.91 1j08A1 GLN 46 HE22 0.04 0.01 -0.05 -0.04 7.69 7.65 1j08A1 GLU 47 H -0.09 0.58 0.00 -0.55 8.60 8.56 1j08A1 GLU 47 HA 0.01 0.03 0.40 -0.75 4.29 3.98 1j08A1 GLU 47 HB2 -0.02 0.09 0.16 -0.04 2.09 2.28 1j08A1 GLU 47 HB3 0.01 -0.05 -0.02 -0.04 1.99 1.89 1j08A1 GLU 47 HG2 -0.01 0.01 0.05 -0.04 2.34 2.35 1j08A1 GLU 47 HG3 -0.04 0.12 0.09 -0.04 2.34 2.47 1j08A1 LEU 48 H 0.03 0.48 -0.25 -0.55 8.37 8.08 1j08A1 LEU 48 HA 0.21 0.02 0.43 -0.75 4.35 4.25 1j08A1 LEU 48 HB2 0.11 0.07 0.07 -0.04 1.64 1.85 1j08A1 LEU 48 HB3 0.27 -0.02 -0.05 -0.04 1.64 1.81 1j08A1 LEU 48 HG 0.16 0.14 -0.01 -0.04 1.64 1.89 1j08A1 LEU 48 HD13 0.28 -0.02 -0.11 -0.04 0.93 1.04 1j08A1 LEU 48 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 1j08A1 SER 49 H 0.03 0.45 -0.19 -0.55 8.46 8.20 1j08A1 SER 49 HA -0.00 0.01 0.28 -0.75 4.49 4.02 1j08A1 SER 49 HB2 0.19 0.05 0.14 -0.04 3.95 4.28 1j08A1 SER 49 HB3 0.15 0.07 0.04 -0.04 3.93 4.15 1j08A1 GLU 50 H 0.06 0.38 -0.34 -0.55 8.60 8.15 1j08A1 GLU 50 HA 0.05 0.05 0.41 -0.75 4.29 4.05 1j08A1 GLU 50 HB2 0.05 0.08 0.04 -0.04 2.09 2.21 1j08A1 GLU 50 HB3 0.04 -0.08 0.10 -0.04 1.99 2.01 1j08A1 GLU 50 HG2 0.06 -0.06 0.02 -0.04 2.34 2.32 1j08A1 GLU 50 HG3 0.06 0.41 0.09 -0.04 2.34 2.86 1j08A1 LEU 51 H 0.11 0.46 -0.57 -0.55 8.37 7.83 1j08A1 LEU 51 HA 0.09 0.03 0.55 -0.75 4.35 4.27 1j08A1 LEU 51 HB2 0.39 0.14 0.11 -0.04 1.64 2.24 1j08A1 LEU 51 HB3 0.24 -0.11 0.06 -0.04 1.64 1.79 1j08A1 LEU 51 HG 0.16 0.26 0.16 -0.04 1.64 2.18 1j08A1 LEU 51 HD13 0.12 -0.04 0.01 -0.04 0.93 0.98 1j08A1 LEU 51 HD23 0.07 -0.04 -0.07 -0.04 0.89 0.82 1j08A1 THR 52 H 0.03 0.49 -0.03 -0.55 8.28 8.22 1j08A1 THR 52 HA 0.04 0.14 0.72 -0.75 4.39 4.54 1j08A1 THR 52 HB 0.10 0.12 -0.10 -0.04 4.32 4.39 1j08A1 THR 52 HG23 -0.23 -0.01 -0.05 -0.04 1.22 0.89 1j08A1 ASP 53 H -0.00 0.18 0.14 -0.55 8.40 8.17 1j08A1 ASP 53 HA -0.02 0.21 0.61 -0.75 4.63 4.68 1j08A1 ASP 53 HB2 -0.01 0.01 0.17 -0.04 2.71 2.84 1j08A1 ASP 53 HB3 -0.00 -0.00 0.10 -0.04 2.70 2.75 1j08A1 LYS 54 H -0.06 0.01 -0.50 -0.55 8.42 7.31 1j08A1 LYS 54 HA -0.06 0.19 0.77 -0.75 4.32 4.47 1j08A1 LYS 54 HB2 -0.09 -0.01 -0.05 -0.04 1.87 1.69 1j08A1 LYS 54 HB3 -0.08 0.04 -0.04 -0.04 1.79 1.67 1j08A1 LYS 54 HG2 -0.03 0.05 -0.14 -0.04 1.46 1.29 1j08A1 LYS 54 HG3 -0.03 -0.13 -0.17 -0.04 1.46 1.08 1j08A1 LYS 54 HD2 -0.02 0.01 -0.15 -0.04 1.69 1.50 1j08A1 LYS 54 HD3 -0.03 0.02 -0.43 -0.04 1.68 1.20 1j08A1 LYS 54 HE2 -0.01 0.15 -0.09 -0.04 2.99 3.00 1j08A1 LYS 54 HE3 -0.01 0.03 -0.07 -0.04 2.99 2.89 1j08A1 LEU 55 H -0.10 0.41 -0.19 -0.55 8.37 7.94 1j08A1 LEU 55 HA -0.14 0.33 1.11 -0.75 4.35 4.90 1j08A1 LEU 55 HB2 -0.43 -0.05 -0.10 -0.04 1.64 1.02 1j08A1 LEU 55 HB3 -0.24 0.08 0.13 -0.04 1.64 1.57 1j08A1 LEU 55 HG -0.09 -0.02 -0.22 -0.04 1.64 1.26 1j08A1 LEU 55 HD13 -0.19 0.03 0.00 -0.04 0.93 0.73 1j08A1 LEU 55 HD23 -0.44 0.01 -0.25 -0.04 0.89 0.17 1j08A1 SER 56 H -0.05 0.60 0.45 -0.55 8.46 8.91 1j08A1 SER 56 HA 0.05 0.15 0.78 -0.75 4.49 4.72 1j08A1 SER 56 HB2 -0.08 -0.03 0.15 -0.04 3.95 3.95 1j08A1 SER 56 HB3 -0.04 0.10 -0.14 -0.04 3.93 3.80 1j08A1 TYR 57 H -0.15 0.29 0.26 -0.55 8.29 8.14 1j08A1 TYR 57 HA -0.06 0.18 0.90 -0.75 4.56 4.83 1j08A1 TYR 57 HB2 -0.03 0.02 0.14 -0.04 3.06 3.14 1j08A1 TYR 57 HB3 -0.02 0.04 -0.14 -0.04 2.98 2.81 1j08A1 TYR 57 HD2 -0.03 -0.02 -0.15 -0.04 7.15 6.91 1j08A1 TYR 57 HE2 -0.01 0.00 -0.03 -0.04 6.85 6.77 1j08A1 GLU 58 H 0.04 0.55 0.31 -0.55 8.60 8.95 1j08A1 GLU 58 HA -0.26 0.09 0.66 -0.75 4.29 4.02 1j08A1 GLU 58 HB2 -0.14 0.08 -0.18 -0.04 2.09 1.80 1j08A1 GLU 58 HB3 -0.13 -0.04 0.02 -0.04 1.99 1.79 1j08A1 GLU 58 HG2 -0.11 0.06 -0.29 -0.04 2.34 1.95 1j08A1 GLU 58 HG3 -0.12 0.01 0.03 -0.04 2.34 2.22 1j08A1 ILE 59 H -0.02 0.17 0.13 -0.55 8.25 7.97 1j08A1 ILE 59 HA -0.00 0.18 0.82 -0.75 4.18 4.42 1j08A1 ILE 59 HB 0.04 -0.01 0.13 -0.04 1.89 2.01 1j08A1 ILE 59 HG12 0.32 -0.02 0.01 -0.04 1.49 1.76 1j08A1 ILE 59 HG13 0.14 0.00 -0.00 -0.04 1.21 1.31 1j08A1 ILE 59 HG23 0.03 -0.01 -0.13 -0.04 0.93 0.78 1j08A1 ILE 59 HD13 0.09 0.01 -0.07 -0.04 0.88 0.87 1j08A1 VAL 60 H -0.17 0.93 0.43 -0.55 8.24 8.89 1j08A1 VAL 60 HA -0.07 0.14 0.90 -0.75 4.13 4.35 1j08A1 VAL 60 HB -0.66 -0.01 -0.02 -0.04 2.12 1.38 1j08A1 VAL 60 HG13 0.05 -0.01 -0.23 -0.04 0.97 0.74 1j08A1 VAL 60 HG23 -0.37 0.05 -0.22 -0.04 0.95 0.36 1j08A1 ASP 61 H 0.03 0.19 0.11 -0.55 8.40 8.19 1j08A1 ASP 61 HA 0.11 0.26 0.74 -0.75 4.63 4.99 1j08A1 ASP 61 HB2 0.04 0.08 0.11 -0.04 2.71 2.90 1j08A1 ASP 61 HB3 0.05 -0.07 0.22 -0.04 2.70 2.86 1j08A1 PHE 62 H 0.32 0.54 0.23 -0.55 8.34 8.88 1j08A1 PHE 62 HA 0.20 0.09 0.18 -0.75 4.62 4.34 1j08A1 PHE 62 HB2 0.24 -0.02 -0.17 -0.04 3.15 3.16 1j08A1 PHE 62 HB3 0.13 -0.07 -0.27 -0.04 3.06 2.81 1j08A1 PHE 62 HD2 0.11 -0.03 -0.22 -0.04 7.28 7.10 1j08A1 PHE 62 HE2 -0.01 0.10 -0.19 -0.04 7.38 7.24 1j08A1 PHE 62 HZ 0.01 0.19 -0.37 -0.04 7.32 7.11 1j08A1 ASP 63 H 0.15 0.08 -0.31 -0.55 8.40 7.77 1j08A1 ASP 63 HA -0.01 0.19 0.54 -0.75 4.63 4.59 1j08A1 ASP 63 HB2 0.06 0.01 0.02 -0.04 2.71 2.77 1j08A1 ASP 63 HB3 0.04 0.05 0.16 -0.04 2.70 2.92 1j08A1 THR 64 H -0.00 0.32 -0.43 -0.55 8.28 7.63 1j08A1 THR 64 HA -0.01 0.31 0.99 -0.75 4.39 4.92 1j08A1 THR 64 HB 0.01 0.02 0.14 -0.04 4.32 4.44 1j08A1 THR 64 HG23 0.02 0.00 -0.11 -0.04 1.22 1.09 1j08A1 PRO 65 HA -0.04 0.13 0.47 -0.51 4.44 4.49 1j08A1 PRO 65 HB2 -0.01 0.06 0.00 -0.04 2.28 2.29 1j08A1 PRO 65 HB3 -0.02 0.08 0.10 -0.04 2.02 2.15 1j08A1 PRO 65 HG2 -0.00 -0.01 0.13 -0.04 2.03 2.11 1j08A1 PRO 65 HG3 -0.01 0.10 0.10 -0.04 2.03 2.18 1j08A1 PRO 65 HD2 -0.01 0.10 0.27 -0.04 3.68 4.00 1j08A1 PRO 65 HD3 -0.02 0.21 0.14 -0.04 3.65 3.94 1j08A1 GLU 66 H 0.01 0.13 -0.11 -0.55 8.60 8.08 1j08A1 GLU 66 HA 0.02 0.12 0.44 -0.75 4.29 4.12 1j08A1 GLU 66 HB2 0.02 -0.05 0.07 -0.04 2.09 2.09 1j08A1 GLU 66 HB3 0.03 0.06 -0.03 -0.04 1.99 2.01 1j08A1 GLU 66 HG2 0.01 -0.04 0.03 -0.04 2.34 2.30 1j08A1 GLU 66 HG3 0.01 0.04 0.02 -0.04 2.34 2.37 1j08A1 GLY 67 H 0.03 0.03 -0.29 -0.55 8.43 7.65 1j08A1 GLY 67 HA2 0.14 -0.01 0.29 -0.51 4.01 3.92 1j08A1 GLY 67 HA3 0.09 0.34 0.23 -0.51 4.01 4.16 1j08A1 LYS 68 H -0.06 0.60 -0.12 -0.55 8.42 8.29 1j08A1 LYS 68 HA -0.24 0.04 0.37 -0.75 4.32 3.74 1j08A1 LYS 68 HB2 -0.09 0.06 0.13 -0.04 1.87 1.94 1j08A1 LYS 68 HB3 -0.12 -0.02 -0.04 -0.04 1.79 1.56 1j08A1 LYS 68 HG2 -0.31 0.19 0.00 -0.04 1.46 1.30 1j08A1 LYS 68 HG3 -0.18 -0.08 -0.09 -0.04 1.46 1.07 1j08A1 LYS 68 HD2 -0.27 -0.02 -0.03 -0.04 1.69 1.33 1j08A1 LYS 68 HD3 -0.73 -0.04 0.01 -0.04 1.68 0.88 1j08A1 LYS 68 HE2 -0.51 -0.05 -0.06 -0.04 2.99 2.33 1j08A1 LYS 68 HE3 -1.11 0.27 0.01 -0.04 2.99 2.12 1j08A1 GLU 69 H 0.01 0.47 -0.21 -0.55 8.60 8.33 1j08A1 GLU 69 HA 0.02 0.03 0.42 -0.75 4.29 4.01 1j08A1 GLU 69 HB2 0.01 0.05 0.14 -0.04 2.09 2.25 1j08A1 GLU 69 HB3 0.04 0.09 0.13 -0.04 1.99 2.21 1j08A1 GLU 69 HG2 0.03 0.00 -0.10 -0.04 2.34 2.23 1j08A1 GLU 69 HG3 0.01 -0.01 0.04 -0.04 2.34 2.34 1j08A1 LEU 70 H 0.14 0.50 -0.18 -0.55 8.37 8.28 1j08A1 LEU 70 HA 0.21 0.03 0.40 -0.75 4.35 4.23 1j08A1 LEU 70 HB2 0.24 0.09 0.14 -0.04 1.64 2.07 1j08A1 LEU 70 HB3 0.50 -0.01 -0.12 -0.04 1.64 1.97 1j08A1 LEU 70 HG 0.14 -0.01 -0.02 -0.04 1.64 1.71 1j08A1 LEU 70 HD13 0.05 -0.02 -0.09 -0.04 0.93 0.83 1j08A1 LEU 70 HD23 0.33 0.00 -0.01 -0.04 0.89 1.18 1j08A1 ALA 71 H 0.25 0.50 -0.28 -0.55 8.40 8.32 1j08A1 ALA 71 HA -0.36 -0.05 0.30 -0.75 4.34 3.47 1j08A1 ALA 71 HB3 0.12 0.08 0.05 -0.04 1.41 1.62 1j08A1 GLU 72 H 0.06 0.48 -0.18 -0.55 8.60 8.41 1j08A1 GLU 72 HA 0.03 0.02 0.37 -0.75 4.29 3.95 1j08A1 GLU 72 HB2 0.01 -0.00 0.10 -0.04 2.09 2.15 1j08A1 GLU 72 HB3 0.02 0.12 0.17 -0.04 1.99 2.26 1j08A1 GLU 72 HG2 0.00 0.03 -0.22 -0.04 2.34 2.12 1j08A1 GLU 72 HG3 0.01 -0.03 0.00 -0.04 2.34 2.28 1j08A1 LYS 73 H 0.04 0.48 -0.11 -0.55 8.42 8.28 1j08A1 LYS 73 HA -0.07 0.01 0.36 -0.75 4.32 3.86 1j08A1 LYS 73 HB2 -0.07 0.11 0.12 -0.04 1.87 1.99 1j08A1 LYS 73 HB3 -0.24 -0.03 0.05 -0.04 1.79 1.52 1j08A1 LYS 73 HG2 -0.03 -0.05 0.05 -0.04 1.46 1.38 1j08A1 LYS 73 HG3 0.02 0.32 0.11 -0.04 1.46 1.87 1j08A1 LYS 73 HD2 0.03 -0.02 -0.01 -0.04 1.69 1.65 1j08A1 LYS 73 HD3 -0.04 -0.00 -0.00 -0.04 1.68 1.59 1j08A1 LYS 73 HE2 0.04 -0.04 -0.14 -0.04 2.99 2.81 1j08A1 LYS 73 HE3 0.02 -0.04 -0.04 -0.04 2.99 2.89 1j08A1 TYR 74 H 0.15 0.39 -0.39 -0.55 8.29 7.88 1j08A1 TYR 74 HA 0.06 0.14 0.72 -0.75 4.56 4.73 1j08A1 TYR 74 HB2 0.12 0.06 0.03 -0.04 3.06 3.22 1j08A1 TYR 74 HB3 0.10 -0.10 0.09 -0.04 2.98 3.03 1j08A1 TYR 74 HD2 0.19 0.05 -0.02 -0.04 7.15 7.33 1j08A1 TYR 74 HE2 0.10 0.00 -0.08 -0.04 6.85 6.82 1j08A1 ARG 75 H 0.04 0.52 -0.48 -0.55 8.46 7.99 1j08A1 ARG 75 HA 0.04 0.03 0.26 -0.75 4.34 3.93 1j08A1 ARG 75 HB2 0.08 0.10 -0.21 -0.04 1.90 1.83 1j08A1 ARG 75 HB3 0.06 -0.11 0.11 -0.04 1.80 1.83 1j08A1 ARG 75 HG2 0.02 -0.04 -0.02 -0.04 1.67 1.59 1j08A1 ARG 75 HG3 0.02 0.12 -0.19 -0.04 1.67 1.58 1j08A1 ARG 75 HD2 0.03 -0.07 -0.09 -0.04 3.22 3.05 1j08A1 ARG 75 HD3 0.01 0.01 -0.05 -0.04 3.22 3.15 1j08A1 ILE 76 H -0.01 0.72 -0.12 -0.55 8.25 8.29 1j08A1 ILE 76 HA 0.12 0.10 0.76 -0.75 4.18 4.40 1j08A1 ILE 76 HB -0.51 0.01 0.04 -0.04 1.89 1.38 1j08A1 ILE 76 HG12 -0.34 -0.10 -0.13 -0.04 1.49 0.88 1j08A1 ILE 76 HG13 -0.07 0.01 -0.12 -0.04 1.21 0.99 1j08A1 ILE 76 HG23 -0.29 -0.05 -0.21 -0.04 0.93 0.34 1j08A1 ILE 76 HD13 0.00 0.06 -0.28 -0.04 0.88 0.62 1j08A1 ASP 77 H 0.13 0.14 0.05 -0.55 8.40 8.17 1j08A1 ASP 77 HA 0.12 0.24 0.79 -0.75 4.63 5.02 1j08A1 ASP 77 HB2 -0.01 -0.02 0.06 -0.04 2.71 2.70 1j08A1 ASP 77 HB3 0.01 0.06 -0.12 -0.04 2.70 2.61 1j08A1 ARG 78 H 0.00 0.22 -0.07 -0.55 8.46 8.06 1j08A1 ARG 78 HA -0.36 0.08 0.38 -0.75 4.34 3.69 1j08A1 ARG 78 HB2 -0.01 -0.03 0.04 -0.04 1.90 1.86 1j08A1 ARG 78 HB3 -0.14 0.15 -0.30 -0.04 1.80 1.46 1j08A1 ARG 78 HG2 -0.01 -0.08 -0.18 -0.04 1.67 1.36 1j08A1 ARG 78 HG3 0.19 0.05 -0.39 -0.04 1.67 1.48 1j08A1 ARG 78 HD2 -1.01 -0.02 -0.14 -0.04 3.22 2.01 1j08A1 ARG 78 HD3 -0.37 -0.01 -0.12 -0.04 3.22 2.68 1j08A1 ALA 79 H -0.25 0.19 0.06 -0.55 8.40 7.85 1j08A1 ALA 79 HA -0.04 0.18 0.59 -0.75 4.34 4.31 1j08A1 ALA 79 HB3 -0.22 0.01 -0.22 -0.04 1.41 0.93 1j08A1 PRO 80 HA 0.07 0.35 0.56 -0.51 4.44 4.91 1j08A1 PRO 80 HB2 0.09 0.01 -0.00 -0.04 2.28 2.33 1j08A1 PRO 80 HB3 0.07 -0.03 0.15 -0.04 2.02 2.16 1j08A1 PRO 80 HG2 0.17 -0.07 0.09 -0.04 2.03 2.19 1j08A1 PRO 80 HG3 0.04 -0.06 0.10 -0.04 2.03 2.07 1j08A1 PRO 80 HD2 -0.07 0.15 0.28 -0.04 3.68 4.00 1j08A1 PRO 80 HD3 0.03 0.11 0.04 -0.04 3.65 3.78 1j08A1 ALA 81 H 0.07 0.49 0.41 -0.55 8.40 8.82 1j08A1 ALA 81 HA -0.24 0.21 0.91 -0.75 4.34 4.47 1j08A1 ALA 81 HB3 -0.56 0.03 0.00 -0.04 1.41 0.84 1j08A1 THR 82 H -0.10 0.60 0.38 -0.55 8.28 8.62 1j08A1 THR 82 HA 0.10 0.30 1.12 -0.75 4.39 5.16 1j08A1 THR 82 HB 0.21 -0.00 0.16 -0.04 4.32 4.65 1j08A1 THR 82 HG23 0.19 -0.01 -0.27 -0.04 1.22 1.09 1j08A1 THR 83 H 0.07 0.56 0.29 -0.55 8.28 8.66 1j08A1 THR 83 HA 0.05 0.27 1.05 -0.75 4.39 5.01 1j08A1 THR 83 HB 0.08 0.01 -0.03 -0.04 4.32 4.33 1j08A1 THR 83 HG23 -0.09 0.03 0.11 -0.04 1.22 1.24 1j08A1 ILE 84 H -0.00 0.71 0.28 -0.55 8.25 8.69 1j08A1 ILE 84 HA -0.08 0.05 0.74 -0.75 4.18 4.13 1j08A1 ILE 84 HB -0.12 0.02 0.18 -0.04 1.89 1.93 1j08A1 ILE 84 HG12 -0.26 -0.04 -0.12 -0.04 1.49 1.03 1j08A1 ILE 84 HG13 -0.01 0.03 -0.08 -0.04 1.21 1.10 1j08A1 ILE 84 HG23 -0.21 0.00 -0.18 -0.04 0.93 0.50 1j08A1 ILE 84 HD13 -0.46 -0.01 -0.10 -0.04 0.88 0.27 1j08A1 THR 85 H -0.06 0.51 0.31 -0.55 8.28 8.49 1j08A1 THR 85 HA 0.06 0.23 0.92 -0.75 4.39 4.84 1j08A1 THR 85 HB 0.14 0.13 -0.47 -0.04 4.32 4.07 1j08A1 THR 85 HG23 -0.07 0.03 -0.19 -0.04 1.22 0.95 1j08A1 GLN 86 H 0.08 0.57 0.16 -0.55 8.47 8.74 1j08A1 GLN 86 HA -0.13 0.24 0.82 -0.75 4.36 4.54 1j08A1 GLN 86 HB2 -0.57 0.06 0.10 -0.04 2.15 1.69 1j08A1 GLN 86 HB3 0.09 -0.08 0.24 -0.04 2.02 2.22 1j08A1 GLN 86 HG2 -0.04 -0.05 -0.05 -0.04 2.40 2.22 1j08A1 GLN 86 HG3 -0.18 0.13 0.04 -0.04 2.39 2.34 1j08A1 GLN 86 HE21 -0.01 -0.08 -0.10 -0.04 6.97 6.74 1j08A1 GLN 86 HE22 -0.20 0.33 -0.01 -0.04 7.69 7.77 1j08A1 ASP 87 H -0.04 0.20 0.04 -0.55 8.40 8.05 1j08A1 ASP 87 HA -0.01 -0.02 0.15 -0.75 4.63 3.99 1j08A1 ASP 87 HB2 -0.01 0.13 -0.18 -0.04 2.71 2.62 1j08A1 ASP 87 HB3 0.03 0.14 0.15 -0.04 2.70 2.97 1j08A1 GLY 88 H 0.03 0.03 -0.41 -0.55 8.43 7.54 1j08A1 GLY 88 HA2 0.11 -0.04 0.19 -0.51 4.01 3.76 1j08A1 GLY 88 HA3 0.11 0.18 0.59 -0.51 4.01 4.38 1j08A1 LYS 89 H 0.13 0.46 -0.61 -0.55 8.42 7.85 1j08A1 LYS 89 HA 0.16 0.06 0.51 -0.75 4.32 4.29 1j08A1 LYS 89 HB2 0.15 0.05 0.05 -0.04 1.87 2.08 1j08A1 LYS 89 HB3 0.31 0.02 0.14 -0.04 1.79 2.22 1j08A1 LYS 89 HG2 0.12 0.05 -0.27 -0.04 1.46 1.32 1j08A1 LYS 89 HG3 0.06 -0.02 0.01 -0.04 1.46 1.47 1j08A1 LYS 89 HD2 0.08 -0.03 0.00 -0.04 1.69 1.70 1j08A1 LYS 89 HD3 0.28 0.02 0.01 -0.04 1.68 1.95 1j08A1 LYS 89 HE2 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1j08A1 LYS 89 HE3 -0.41 -0.00 -0.07 -0.04 2.99 2.47 1j08A1 ASP 90 H 0.15 0.18 0.18 -0.55 8.40 8.37 1j08A1 ASP 90 HA 0.31 -0.03 0.48 -0.75 4.63 4.64 1j08A1 ASP 90 HB2 0.16 0.06 0.14 -0.04 2.71 3.02 1j08A1 ASP 90 HB3 0.06 0.08 0.17 -0.04 2.70 2.96 1j08A1 PHE 91 H 0.30 0.13 0.23 -0.55 8.34 8.44 1j08A1 PHE 91 HA 0.03 0.28 0.94 -0.75 4.62 5.11 1j08A1 PHE 91 HB2 -0.00 0.08 0.17 -0.04 3.15 3.35 1j08A1 PHE 91 HB3 -0.00 -0.05 0.12 -0.04 3.06 3.09 1j08A1 PHE 91 HD2 0.02 -0.03 -0.14 -0.04 7.28 7.09 1j08A1 PHE 91 HE2 0.01 0.00 0.00 -0.04 7.38 7.36 1j08A1 PHE 91 HZ 0.01 0.03 0.02 -0.04 7.32 7.33 1j08A1 GLY 92 H 0.14 0.03 -0.06 -0.55 8.43 8.00 1j08A1 GLY 92 HA2 0.09 0.03 0.27 -0.51 4.01 3.90 1j08A1 GLY 92 HA3 0.07 0.33 0.50 -0.51 4.01 4.40 1j08A1 VAL 93 H 0.05 0.07 -0.16 -0.55 8.24 7.65 1j08A1 VAL 93 HA -0.35 0.18 0.95 -0.75 4.13 4.16 1j08A1 VAL 93 HB -0.11 0.04 0.24 -0.04 2.12 2.25 1j08A1 VAL 93 HG13 -0.61 -0.02 -0.06 -0.04 0.97 0.23 1j08A1 VAL 93 HG23 -0.03 0.03 -0.12 -0.04 0.95 0.80 1j08A1 ARG 94 H -0.03 0.66 0.32 -0.55 8.46 8.86 1j08A1 ARG 94 HA 0.09 0.33 1.29 -0.75 4.34 5.31 1j08A1 ARG 94 HB2 0.24 -0.02 -0.05 -0.04 1.90 2.03 1j08A1 ARG 94 HB3 -0.07 -0.05 -0.02 -0.04 1.80 1.62 1j08A1 ARG 94 HG2 0.08 0.05 -0.18 -0.04 1.67 1.58 1j08A1 ARG 94 HG3 0.07 -0.04 -0.48 -0.04 1.67 1.18 1j08A1 ARG 94 HD2 0.12 -0.02 -0.24 -0.04 3.22 3.03 1j08A1 ARG 94 HD3 0.11 0.10 -0.41 -0.04 3.22 2.97 1j08A1 TYR 95 H 0.17 0.60 0.39 -0.55 8.29 8.90 1j08A1 TYR 95 HA 0.20 0.11 0.97 -0.75 4.56 5.09 1j08A1 TYR 95 HB2 0.21 -0.02 0.15 -0.04 3.06 3.36 1j08A1 TYR 95 HB3 0.14 0.06 -0.10 -0.04 2.98 3.03 1j08A1 TYR 95 HD2 0.18 -0.01 -0.22 -0.04 7.15 7.06 1j08A1 TYR 95 HE2 0.14 -0.01 -0.12 -0.04 6.85 6.82 1j08A1 PHE 96 H 0.35 0.89 0.24 -0.55 8.34 9.27 1j08A1 PHE 96 HA 0.19 0.17 1.06 -0.75 4.62 5.28 1j08A1 PHE 96 HB2 -0.13 -0.01 0.28 -0.04 3.15 3.25 1j08A1 PHE 96 HB3 -0.16 0.01 0.06 -0.04 3.06 2.93 1j08A1 PHE 96 HD2 -0.01 0.07 -0.16 -0.04 7.28 7.13 1j08A1 PHE 96 HE2 -0.00 -0.03 -0.10 -0.04 7.38 7.21 1j08A1 PHE 96 HZ 0.03 0.07 -0.03 -0.04 7.32 7.35 1j08A1 GLY 97 H 0.24 0.21 -0.07 -0.55 8.43 8.26 1j08A1 GLY 97 HA2 0.23 0.01 0.29 -0.51 4.01 4.03 1j08A1 GLY 97 HA3 0.29 0.10 0.83 -0.51 4.01 4.72 1j08A1 ILE 98 H 0.16 0.05 0.10 -0.55 8.25 8.02 1j08A1 ILE 98 HA -0.03 0.19 0.45 -0.75 4.18 4.04 1j08A1 ILE 98 HB 0.08 0.02 0.08 -0.04 1.89 2.03 1j08A1 ILE 98 HG12 -0.08 -0.04 -0.11 -0.04 1.49 1.22 1j08A1 ILE 98 HG13 -0.09 0.02 -0.37 -0.04 1.21 0.73 1j08A1 ILE 98 HG23 0.07 -0.04 0.05 -0.04 0.93 0.97 1j08A1 ILE 98 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.64 1j08A1 PRO 99 HA 0.05 0.10 0.45 -0.51 4.44 4.53 1j08A1 PRO 99 HB2 -0.29 0.07 -0.03 -0.04 2.28 1.99 1j08A1 PRO 99 HB3 -0.44 0.07 -0.03 -0.04 2.02 1.57 1j08A1 PRO 99 HG2 -0.52 -0.01 0.02 -0.04 2.03 1.47 1j08A1 PRO 99 HG3 -1.87 0.08 0.01 -0.04 2.03 0.21 1j08A1 PRO 99 HD2 -0.28 0.02 0.10 -0.04 3.68 3.48 1j08A1 PRO 99 HD3 -0.31 0.29 0.13 -0.04 3.65 3.72 1j08A1 ALA 100 H 0.01 0.38 -0.19 -0.55 8.40 8.05 1j08A1 ALA 100 HA -0.07 0.22 0.67 -0.75 4.34 4.41 1j08A1 ALA 100 HB3 -0.10 -0.01 -0.01 -0.04 1.41 1.25 1j08A1 GLY 101 H -0.11 0.16 0.14 -0.55 8.43 8.08 1j08A1 GLY 101 HA2 -0.16 0.08 0.35 -0.51 4.01 3.78 1j08A1 GLY 101 HA3 -0.10 0.15 0.54 -0.51 4.01 4.10 1j08A1 HIS 102 H -0.10 0.70 0.32 -0.55 8.41 8.79 1j08A1 HIS 102 HA 0.06 0.04 0.41 -0.75 4.63 4.38 1j08A1 HIS 102 HB2 0.04 0.11 -0.03 -0.04 3.26 3.35 1j08A1 HIS 102 HB3 0.03 -0.01 0.09 -0.04 3.20 3.27 1j08A1 HIS 102 HD2 0.03 -0.11 -0.77 -0.04 6.97 6.07 1j08A1 HIS 102 HE1 0.00 0.01 0.01 -0.04 7.75 7.72 1j08A1 GLU 103 H 0.12 0.38 -0.52 -0.55 8.60 8.03 1j08A1 GLU 103 HA 0.17 0.07 0.49 -0.75 4.29 4.28 1j08A1 GLU 103 HB2 0.13 0.13 -0.21 -0.04 2.09 2.10 1j08A1 GLU 103 HB3 0.25 -0.01 -0.06 -0.04 1.99 2.13 1j08A1 GLU 103 HG2 0.13 0.01 -0.13 -0.04 2.34 2.31 1j08A1 GLU 103 HG3 0.14 -0.02 -0.17 -0.04 2.34 2.24 1j08A1 PHE 104 H 0.19 0.42 -0.53 -0.55 8.34 7.87 1j08A1 PHE 104 HA -0.07 0.20 0.40 -0.75 4.62 4.40 1j08A1 PHE 104 HB2 -0.08 -0.01 0.08 -0.04 3.15 3.10 1j08A1 PHE 104 HB3 -0.06 -0.01 0.07 -0.04 3.06 3.02 1j08A1 PHE 104 HD2 -0.14 0.08 -0.03 -0.04 7.28 7.15 1j08A1 PHE 104 HE2 -0.12 -0.00 -0.07 -0.04 7.38 7.15 1j08A1 PHE 104 HZ -0.09 0.02 -0.08 -0.04 7.32 7.13 1j08A1 ALA 105 H 0.10 0.20 -0.15 -0.55 8.40 8.00 1j08A1 ALA 105 HA -0.32 0.08 0.38 -0.75 4.34 3.73 1j08A1 ALA 105 HB3 0.08 0.04 0.03 -0.04 1.41 1.52 1j08A1 ALA 106 H 0.08 0.19 -0.37 -0.55 8.40 7.75 1j08A1 ALA 106 HA 0.09 0.04 0.34 -0.75 4.34 4.05 1j08A1 ALA 106 HB3 0.17 0.04 0.03 -0.04 1.41 1.61 1j08A1 PHE 107 H 0.09 0.37 -0.43 -0.55 8.34 7.82 1j08A1 PHE 107 HA -0.17 0.03 0.40 -0.75 4.62 4.11 1j08A1 PHE 107 HB2 -0.36 0.09 0.13 -0.04 3.15 2.97 1j08A1 PHE 107 HB3 -0.40 0.16 0.15 -0.04 3.06 2.93 1j08A1 PHE 107 HD2 -1.19 0.01 -0.11 -0.04 7.28 5.95 1j08A1 PHE 107 HE2 -0.24 0.00 -0.09 -0.04 7.38 7.01 1j08A1 PHE 107 HZ -0.12 -0.02 -0.09 -0.04 7.32 7.04 1j08A1 LEU 108 H -0.30 0.44 -0.11 -0.55 8.37 7.85 1j08A1 LEU 108 HA -0.20 0.03 0.39 -0.75 4.35 3.81 1j08A1 LEU 108 HB2 -0.88 0.12 0.17 -0.04 1.64 1.01 1j08A1 LEU 108 HB3 -1.13 -0.02 0.01 -0.04 1.64 0.46 1j08A1 LEU 108 HG -1.02 0.19 0.04 -0.04 1.64 0.82 1j08A1 LEU 108 HD13 -1.05 -0.03 -0.05 -0.04 0.93 -0.25 1j08A1 LEU 108 HD23 -0.48 -0.01 -0.03 -0.04 0.89 0.33 1j08A1 GLU 109 H -0.05 0.55 -0.12 -0.55 8.60 8.44 1j08A1 GLU 109 HA 0.19 0.05 0.38 -0.75 4.29 4.16 1j08A1 GLU 109 HB2 0.08 0.08 0.08 -0.04 2.09 2.29 1j08A1 GLU 109 HB3 0.09 -0.03 -0.01 -0.04 1.99 1.99 1j08A1 GLU 109 HG2 0.24 0.01 0.00 -0.04 2.34 2.55 1j08A1 GLU 109 HG3 0.23 0.15 0.02 -0.04 2.34 2.71 1j08A1 ASP 110 H -0.00 0.47 -0.30 -0.55 8.40 8.02 1j08A1 ASP 110 HA 0.01 0.00 0.40 -0.75 4.63 4.28 1j08A1 ASP 110 HB2 -0.04 0.14 0.15 -0.04 2.71 2.92 1j08A1 ASP 110 HB3 -0.06 -0.01 -0.05 -0.04 2.70 2.54 1j08A1 ILE 111 H -0.18 0.43 -0.27 -0.55 8.25 7.68 1j08A1 ILE 111 HA -0.20 0.02 0.36 -0.75 4.18 3.60 1j08A1 ILE 111 HB -0.01 0.23 0.15 -0.04 1.89 2.23 1j08A1 ILE 111 HG12 -0.33 -0.05 -0.02 -0.04 1.49 1.05 1j08A1 ILE 111 HG13 -0.55 0.13 0.03 -0.04 1.21 0.78 1j08A1 ILE 111 HG23 -0.24 -0.01 -0.18 -0.04 0.93 0.46 1j08A1 ILE 111 HD13 -0.12 -0.03 -0.07 -0.04 0.88 0.61 1j08A1 VAL 112 H 0.04 0.36 -0.22 -0.55 8.24 7.86 1j08A1 VAL 112 HA 0.02 0.04 0.39 -0.75 4.13 3.83 1j08A1 VAL 112 HB 0.09 0.08 0.14 -0.04 2.12 2.38 1j08A1 VAL 112 HG13 0.04 -0.00 -0.18 -0.04 0.97 0.79 1j08A1 VAL 112 HG23 0.25 0.05 -0.07 -0.04 0.95 1.14 1j08A1 ASP 113 H -0.01 0.65 0.02 -0.55 8.40 8.52 1j08A1 ASP 113 HA -0.02 0.05 0.45 -0.75 4.63 4.36 1j08A1 ASP 113 HB2 -0.01 0.02 0.15 -0.04 2.71 2.83 1j08A1 ASP 113 HB3 -0.01 0.01 0.03 -0.04 2.70 2.69 1j08A1 VAL 114 H -0.12 0.57 -0.28 -0.55 8.24 7.86 1j08A1 VAL 114 HA -0.40 0.03 0.51 -0.75 4.13 3.51 1j08A1 VAL 114 HB -0.22 0.06 0.04 -0.04 2.12 1.97 1j08A1 VAL 114 HG13 -0.48 0.00 -0.30 -0.04 0.97 0.15 1j08A1 VAL 114 HG23 -0.16 0.03 0.02 -0.04 0.95 0.79 1j08A1 SER 115 H -0.14 0.40 -0.23 -0.55 8.46 7.95 1j08A1 SER 115 HA -0.14 0.12 0.40 -0.75 4.49 4.11 1j08A1 SER 115 HB2 -0.11 0.08 0.18 -0.04 3.95 4.06 1j08A1 SER 115 HB3 -0.06 0.09 0.28 -0.04 3.93 4.20 1j08A1 LYS 116 H -0.07 0.63 -0.03 -0.55 8.42 8.40 1j08A1 LYS 116 HA -0.03 0.01 0.53 -0.75 4.32 4.07 1j08A1 LYS 116 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 1j08A1 LYS 116 HB3 -0.01 -0.06 0.03 -0.04 1.79 1.71 1j08A1 LYS 116 HG2 -0.01 0.00 0.01 -0.04 1.46 1.43 1j08A1 LYS 116 HG3 -0.01 0.10 0.03 -0.04 1.46 1.53 1j08A1 LYS 116 HD2 -0.00 -0.07 -0.04 -0.04 1.69 1.54 1j08A1 LYS 116 HD3 -0.00 0.10 -0.02 -0.04 1.68 1.71 1j08A1 LYS 116 HE2 0.00 -0.01 -0.21 -0.04 2.99 2.73 1j08A1 LYS 116 HE3 0.00 -0.00 -0.11 -0.04 2.99 2.84 1j08A1 GLY 117 H -0.14 0.24 -0.46 -0.55 8.43 7.53 1j08A1 GLY 117 HA2 -0.09 -0.01 0.33 -0.51 4.01 3.74 1j08A1 GLY 117 HA3 0.05 0.02 0.43 -0.51 4.01 4.00 1j08A1 ASP 118 H -0.00 0.40 0.02 -0.55 8.40 8.26 1j08A1 ASP 118 HA 0.06 0.09 0.69 -0.75 4.63 4.72 1j08A1 ASP 118 HB2 0.03 0.20 -0.37 -0.04 2.71 2.53 1j08A1 ASP 118 HB3 0.01 -0.06 -0.14 -0.04 2.70 2.47 1j08A1 THR 119 H 0.04 0.23 0.18 -0.55 8.28 8.19 1j08A1 THR 119 HA 0.02 0.21 0.80 -0.75 4.39 4.67 1j08A1 THR 119 HB 0.02 -0.11 0.16 -0.04 4.32 4.35 1j08A1 THR 119 HG23 0.06 0.06 -0.18 -0.04 1.22 1.12 1j08A1 ASP 120 H 0.01 0.13 0.09 -0.55 8.40 8.09 1j08A1 ASP 120 HA 0.02 0.28 0.84 -0.75 4.63 5.01 1j08A1 ASP 120 HB2 0.01 0.01 0.15 -0.04 2.71 2.83 1j08A1 ASP 120 HB3 0.01 0.05 -0.00 -0.04 2.70 2.71 1j08A1 LEU 121 H 0.03 0.06 -0.29 -0.55 8.37 7.63 1j08A1 LEU 121 HA 0.03 -0.00 0.41 -0.75 4.35 4.04 1j08A1 LEU 121 HB2 0.07 0.07 -0.07 -0.04 1.64 1.67 1j08A1 LEU 121 HB3 0.10 -0.04 -0.01 -0.04 1.64 1.64 1j08A1 LEU 121 HG 0.03 -0.06 -0.02 -0.04 1.64 1.55 1j08A1 LEU 121 HD13 0.20 0.02 -0.22 -0.04 0.93 0.89 1j08A1 LEU 121 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1j08A1 MET 122 H 0.05 0.02 0.15 -0.55 8.47 8.15 1j08A1 MET 122 HA 0.03 0.18 0.48 -0.75 4.52 4.46 1j08A1 MET 122 HB2 0.05 -0.11 0.11 -0.04 2.15 2.16 1j08A1 MET 122 HB3 0.03 -0.04 0.11 -0.04 2.03 2.09 1j08A1 MET 122 HG2 0.03 0.11 0.08 -0.04 2.63 2.80 1j08A1 MET 122 HG3 0.04 0.00 0.12 -0.04 2.56 2.68 1j08A1 MET 122 HE3 0.05 -0.02 0.03 -0.04 2.10 2.12 1j08A1 GLN 123 H 0.02 0.20 0.18 -0.55 8.47 8.33 1j08A1 GLN 123 HA 0.02 0.17 0.39 -0.75 4.36 4.19 1j08A1 GLN 123 HB2 0.02 -0.06 0.15 -0.04 2.15 2.22 1j08A1 GLN 123 HB3 0.01 0.07 -0.01 -0.04 2.02 2.05 1j08A1 GLN 123 HG2 0.02 0.00 0.10 -0.04 2.40 2.48 1j08A1 GLN 123 HG3 0.01 0.04 0.05 -0.04 2.39 2.45 1j08A1 GLN 123 HE21 0.02 0.07 -0.02 -0.04 6.97 7.00 1j08A1 GLN 123 HE22 0.02 0.02 -0.01 -0.04 7.69 7.68 1j08A1 ASP 124 H 0.02 0.07 -0.14 -0.55 8.40 7.81 1j08A1 ASP 124 HA 0.01 0.14 0.38 -0.75 4.63 4.41 1j08A1 ASP 124 HB2 0.02 0.03 0.08 -0.04 2.71 2.80 1j08A1 ASP 124 HB3 0.02 -0.08 0.02 -0.04 2.70 2.63 1j08A1 SER 125 H 0.04 0.07 -0.42 -0.55 8.46 7.60 1j08A1 SER 125 HA 0.02 0.08 0.43 -0.75 4.49 4.27 1j08A1 SER 125 HB2 0.10 0.13 0.03 -0.04 3.95 4.17 1j08A1 SER 125 HB3 0.17 0.04 -0.00 -0.04 3.93 4.09 1j08A1 LYS 126 H 0.04 0.39 -0.21 -0.55 8.42 8.09 1j08A1 LYS 126 HA 0.04 0.05 0.42 -0.75 4.32 4.08 1j08A1 LYS 126 HB2 0.03 0.07 0.09 -0.04 1.87 2.02 1j08A1 LYS 126 HB3 0.03 0.06 -0.03 -0.04 1.79 1.81 1j08A1 LYS 126 HG2 0.06 -0.04 -0.06 -0.04 1.46 1.38 1j08A1 LYS 126 HG3 0.05 0.04 -0.21 -0.04 1.46 1.31 1j08A1 LYS 126 HD2 0.03 -0.04 -0.09 -0.04 1.69 1.54 1j08A1 LYS 126 HD3 0.04 0.05 -0.04 -0.04 1.68 1.69 1j08A1 LYS 126 HE2 0.05 -0.11 -0.08 -0.04 2.99 2.80 1j08A1 LYS 126 HE3 0.04 0.15 -0.17 -0.04 2.99 2.97 1j08A1 GLU 127 H 0.01 0.44 -0.16 -0.55 8.60 8.35 1j08A1 GLU 127 HA 0.00 0.10 0.38 -0.75 4.29 4.02 1j08A1 GLU 127 HB2 0.00 0.04 0.09 -0.04 2.09 2.18 1j08A1 GLU 127 HB3 -0.00 -0.00 0.01 -0.04 1.99 1.96 1j08A1 GLU 127 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.30 1j08A1 GLU 127 HG3 0.01 0.44 0.10 -0.04 2.34 2.85 1j08A1 GLU 128 H -0.01 0.31 -0.23 -0.55 8.60 8.12 1j08A1 GLU 128 HA -0.03 0.07 0.45 -0.75 4.29 4.03 1j08A1 GLU 128 HB2 -0.05 0.02 0.15 -0.04 2.09 2.16 1j08A1 GLU 128 HB3 -0.06 -0.01 -0.05 -0.04 1.99 1.83 1j08A1 GLU 128 HG2 -0.01 0.05 0.05 -0.04 2.34 2.38 1j08A1 GLU 128 HG3 -0.02 -0.08 -0.02 -0.04 2.34 2.18 1j08A1 VAL 129 H -0.06 0.51 -0.09 -0.55 8.24 8.04 1j08A1 VAL 129 HA -0.13 -0.01 0.39 -0.75 4.13 3.63 1j08A1 VAL 129 HB -0.03 0.08 0.13 -0.04 2.12 2.26 1j08A1 VAL 129 HG13 -0.01 0.00 -0.08 -0.04 0.97 0.84 1j08A1 VAL 129 HG23 -0.33 -0.03 0.06 -0.04 0.95 0.61 1j08A1 SER 130 H -0.02 0.31 -0.57 -0.55 8.46 7.64 1j08A1 SER 130 HA -0.02 0.04 0.42 -0.75 4.49 4.18 1j08A1 SER 130 HB2 -0.01 0.08 0.10 -0.04 3.95 4.08 1j08A1 SER 130 HB3 -0.01 -0.02 0.07 -0.04 3.93 3.92 1j08A1 LYS 131 H -0.03 0.39 -0.41 -0.55 8.42 7.81 1j08A1 LYS 131 HA -0.02 0.14 0.66 -0.75 4.32 4.35 1j08A1 LYS 131 HB2 -0.02 0.10 0.11 -0.04 1.87 2.01 1j08A1 LYS 131 HB3 -0.02 -0.09 0.06 -0.04 1.79 1.70 1j08A1 LYS 131 HG2 -0.01 -0.01 -0.04 -0.04 1.46 1.36 1j08A1 LYS 131 HG3 -0.02 0.26 0.07 -0.04 1.46 1.74 1j08A1 LYS 131 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 1j08A1 LYS 131 HD3 -0.01 -0.06 -0.02 -0.04 1.68 1.55 1j08A1 LYS 131 HE2 -0.02 0.00 -0.01 -0.04 2.99 2.93 1j08A1 LYS 131 HE3 -0.02 0.03 0.01 -0.04 2.99 2.97 1j08A1 ILE 132 H -0.04 0.23 -0.23 -0.55 8.25 7.67 1j08A1 ILE 132 HA -0.02 -0.06 0.39 -0.75 4.18 3.74 1j08A1 ILE 132 HB -0.04 0.13 0.14 -0.04 1.89 2.08 1j08A1 ILE 132 HG12 -0.05 -0.03 -0.02 -0.04 1.49 1.35 1j08A1 ILE 132 HG13 -0.06 0.11 0.07 -0.04 1.21 1.29 1j08A1 ILE 132 HG23 -0.02 -0.03 -0.11 -0.04 0.93 0.73 1j08A1 ILE 132 HD13 -0.12 -0.02 -0.04 -0.04 0.88 0.66 1j08A1 ASP 133 H -0.01 0.07 0.19 -0.55 8.40 8.10 1j08A1 ASP 133 HA -0.01 0.24 0.87 -0.75 4.63 4.97 1j08A1 ASP 133 HB2 -0.01 0.16 -0.03 -0.04 2.71 2.79 1j08A1 ASP 133 HB3 -0.01 -0.07 0.10 -0.04 2.70 2.68 1j08A1 LYS 134 H -0.01 0.12 -0.04 -0.55 8.42 7.94 1j08A1 LYS 134 HA -0.00 0.20 0.98 -0.75 4.32 4.74 1j08A1 LYS 134 HB2 0.00 -0.02 0.01 -0.04 1.87 1.83 1j08A1 LYS 134 HB3 0.01 0.00 -0.00 -0.04 1.79 1.76 1j08A1 LYS 134 HG2 0.00 0.05 -0.03 -0.04 1.46 1.44 1j08A1 LYS 134 HG3 -0.00 -0.08 -0.15 -0.04 1.46 1.19 1j08A1 LYS 134 HD2 0.00 0.05 0.00 -0.04 1.69 1.70 1j08A1 LYS 134 HD3 0.01 -0.02 -0.02 -0.04 1.68 1.61 1j08A1 LYS 134 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.91 1j08A1 LYS 134 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 1j08A1 ASP 135 H 0.01 0.11 0.15 -0.55 8.40 8.11 1j08A1 ASP 135 HA 0.01 0.25 0.50 -0.75 4.63 4.64 1j08A1 ASP 135 HB2 0.01 -0.15 0.24 -0.04 2.71 2.77 1j08A1 ASP 135 HB3 0.02 0.02 0.01 -0.04 2.70 2.71 1j08A1 VAL 136 H 0.02 0.86 0.47 -0.55 8.24 9.04 1j08A1 VAL 136 HA 0.03 0.28 1.17 -0.75 4.13 4.85 1j08A1 VAL 136 HB 0.02 -0.04 0.15 -0.04 2.12 2.21 1j08A1 VAL 136 HG13 0.04 -0.02 -0.16 -0.04 0.97 0.79 1j08A1 VAL 136 HG23 0.01 0.08 -0.16 -0.04 0.95 0.84 1j08A1 ARG 137 H 0.03 0.54 0.27 -0.55 8.46 8.75 1j08A1 ARG 137 HA 0.04 0.22 1.11 -0.75 4.34 4.96 1j08A1 ARG 137 HB2 0.04 0.02 -0.08 -0.04 1.90 1.84 1j08A1 ARG 137 HB3 0.03 -0.08 0.08 -0.04 1.80 1.79 1j08A1 ARG 137 HG2 -0.00 -0.04 -0.33 -0.04 1.67 1.26 1j08A1 ARG 137 HG3 0.04 0.05 -0.04 -0.04 1.67 1.67 1j08A1 ARG 137 HD2 0.05 0.03 -0.09 -0.04 3.22 3.17 1j08A1 ARG 137 HD3 0.07 -0.04 -0.11 -0.04 3.22 3.10 1j08A1 ILE 138 H 0.03 0.94 0.38 -0.55 8.25 9.05 1j08A1 ILE 138 HA -0.02 0.29 1.19 -0.75 4.18 4.88 1j08A1 ILE 138 HB 0.05 -0.03 0.24 -0.04 1.89 2.10 1j08A1 ILE 138 HG12 0.12 -0.00 -0.10 -0.04 1.49 1.47 1j08A1 ILE 138 HG13 0.08 0.02 -0.21 -0.04 1.21 1.06 1j08A1 ILE 138 HG23 0.12 -0.02 -0.18 -0.04 0.93 0.80 1j08A1 ILE 138 HD13 0.20 -0.00 -0.08 -0.04 0.88 0.96 1j08A1 LEU 139 H -0.19 0.70 0.39 -0.55 8.37 8.72 1j08A1 LEU 139 HA -0.41 0.25 0.89 -0.75 4.35 4.33 1j08A1 LEU 139 HB2 -0.47 -0.06 0.21 -0.04 1.64 1.28 1j08A1 LEU 139 HB3 -1.06 -0.03 0.02 -0.04 1.64 0.53 1j08A1 LEU 139 HG -0.17 0.06 -0.09 -0.04 1.64 1.39 1j08A1 LEU 139 HD13 -0.20 -0.01 -0.06 -0.04 0.93 0.63 1j08A1 LEU 139 HD23 -0.30 0.00 -0.14 -0.04 0.89 0.42 1j08A1 ILE 140 H -0.48 0.73 0.27 -0.55 8.25 8.23 1j08A1 ILE 140 HA -0.27 0.25 0.95 -0.75 4.18 4.37 1j08A1 ILE 140 HB -0.23 -0.10 0.09 -0.04 1.89 1.61 1j08A1 ILE 140 HG12 -0.08 0.02 -0.35 -0.04 1.49 1.04 1j08A1 ILE 140 HG13 -0.09 0.08 -0.41 -0.04 1.21 0.75 1j08A1 ILE 140 HG23 -0.10 -0.03 -0.24 -0.04 0.93 0.52 1j08A1 ILE 140 HD13 -0.18 0.02 -0.32 -0.04 0.88 0.35 1j08A1 PHE 141 H -0.12 0.74 0.26 -0.55 8.34 8.67 1j08A1 PHE 141 HA -0.22 0.23 0.82 -0.75 4.62 4.70 1j08A1 PHE 141 HB2 -0.19 -0.03 0.28 -0.04 3.15 3.17 1j08A1 PHE 141 HB3 -0.14 -0.02 0.08 -0.04 3.06 2.94 1j08A1 PHE 141 HD2 -0.31 0.10 0.00 -0.04 7.28 7.03 1j08A1 PHE 141 HE2 -0.79 -0.02 -0.17 -0.04 7.38 6.36 1j08A1 PHE 141 HZ -1.01 0.05 -0.14 -0.04 7.32 6.18 1j08A1 VAL 142 H 0.03 0.57 0.45 -0.55 8.24 8.74 1j08A1 VAL 142 HA 0.05 0.11 0.83 -0.75 4.13 4.37 1j08A1 VAL 142 HB 0.06 -0.06 0.12 -0.04 2.12 2.19 1j08A1 VAL 142 HG13 -0.03 0.07 -0.39 -0.04 0.97 0.58 1j08A1 VAL 142 HG23 0.06 0.01 -0.32 -0.04 0.95 0.65 1j08A1 THR 143 H 0.08 0.29 0.26 -0.55 8.28 8.35 1j08A1 THR 143 HA 0.08 0.13 0.79 -0.75 4.39 4.64 1j08A1 THR 143 HB 0.06 0.02 0.14 -0.04 4.32 4.50 1j08A1 THR 143 HG23 0.06 0.02 -0.15 -0.04 1.22 1.11 1j08A1 PRO 144 HA 0.07 0.18 0.46 -0.51 4.44 4.64 1j08A1 PRO 144 HB2 -0.02 0.06 -0.07 -0.04 2.28 2.21 1j08A1 PRO 144 HB3 -0.02 -0.01 -0.35 -0.04 2.02 1.60 1j08A1 PRO 144 HG2 0.00 0.08 0.04 -0.04 2.03 2.11 1j08A1 PRO 144 HG3 0.04 0.08 0.04 -0.04 2.03 2.15 1j08A1 PRO 144 HD2 0.05 0.13 0.20 -0.04 3.68 4.01 1j08A1 PRO 144 HD3 0.07 0.10 0.25 -0.04 3.65 4.03 1j08A1 THR 145 H 0.07 0.07 -0.29 -0.55 8.28 7.57 1j08A1 THR 145 HA 0.07 0.14 0.59 -0.75 4.39 4.44 1j08A1 THR 145 HB 0.04 0.03 0.06 -0.04 4.32 4.41 1j08A1 THR 145 HG23 0.05 -0.01 0.00 -0.04 1.22 1.23 1j08A1 CYS 146 H 0.14 0.19 -0.27 -0.55 8.50 8.02 1j08A1 CYS 146 HA 0.10 0.20 0.65 -0.75 4.58 4.78 1j08A1 CYS 146 HB2 0.08 0.06 0.08 -0.04 2.97 3.15 1j08A1 CYS 146 HB3 0.10 0.04 0.24 -0.04 2.97 3.30 1j08A1 PRO 147 HA -0.77 0.09 0.48 -0.51 4.44 3.74 1j08A1 PRO 147 HB2 -0.38 0.04 0.05 -0.04 2.28 1.95 1j08A1 PRO 147 HB3 -0.55 0.06 0.14 -0.04 2.02 1.63 1j08A1 PRO 147 HG2 0.05 -0.03 0.12 -0.04 2.03 2.14 1j08A1 PRO 147 HG3 -0.03 0.08 0.13 -0.04 2.03 2.17 1j08A1 PRO 147 HD2 0.07 0.03 0.34 -0.04 3.68 4.08 1j08A1 PRO 147 HD3 0.03 0.42 0.38 -0.04 3.65 4.43 1j08A1 TYR 148 H 0.13 0.09 -0.14 -0.55 8.29 7.82 1j08A1 TYR 148 HA -0.02 0.19 0.75 -0.75 4.56 4.73 1j08A1 TYR 148 HB2 0.00 0.03 0.13 -0.04 3.06 3.18 1j08A1 TYR 148 HB3 0.02 -0.05 0.06 -0.04 2.98 2.98 1j08A1 TYR 148 HD2 0.00 -0.02 0.06 -0.04 7.15 7.15 1j08A1 TYR 148 HE2 -0.00 0.02 0.02 -0.04 6.85 6.85 1j08A1 CYS 149 H 0.09 0.09 -0.23 -0.55 8.50 7.90 1j08A1 CYS 149 HA 0.07 0.02 0.33 -0.75 4.58 4.24 1j08A1 CYS 149 HB2 0.08 0.29 0.11 -0.04 2.97 3.41 1j08A1 CYS 149 HB3 0.05 -0.02 -0.03 -0.04 2.97 2.93 1j08A1 PRO 150 HA 0.05 0.01 0.33 -0.51 4.44 4.32 1j08A1 PRO 150 HB2 0.02 0.06 -0.03 -0.04 2.28 2.30 1j08A1 PRO 150 HB3 0.08 -0.00 0.05 -0.04 2.02 2.11 1j08A1 PRO 150 HG2 0.06 0.09 0.01 -0.04 2.03 2.15 1j08A1 PRO 150 HG3 0.13 -0.04 -0.28 -0.04 2.03 1.80 1j08A1 PRO 150 HD2 -0.02 0.26 -0.65 -0.04 3.68 3.23 1j08A1 PRO 150 HD3 0.05 0.28 -0.06 -0.04 3.65 3.87 1j08A1 LEU 151 H 0.04 0.34 -0.31 -0.55 8.37 7.89 1j08A1 LEU 151 HA 0.02 0.02 0.36 -0.75 4.35 4.00 1j08A1 LEU 151 HB2 0.13 0.20 0.16 -0.04 1.64 2.08 1j08A1 LEU 151 HB3 0.10 -0.01 -0.04 -0.04 1.64 1.66 1j08A1 LEU 151 HG -0.02 0.02 0.08 -0.04 1.64 1.68 1j08A1 LEU 151 HD13 0.08 -0.01 0.04 -0.04 0.93 1.00 1j08A1 LEU 151 HD23 0.01 -0.01 0.00 -0.04 0.89 0.85 1j08A1 ALA 152 H 0.08 0.32 -0.19 -0.55 8.40 8.07 1j08A1 ALA 152 HA 0.27 0.07 0.42 -0.75 4.34 4.35 1j08A1 ALA 152 HB3 0.10 0.02 -0.00 -0.04 1.41 1.48 1j08A1 VAL 153 H -0.04 0.45 -0.12 -0.55 8.24 7.99 1j08A1 VAL 153 HA -0.30 0.04 0.34 -0.75 4.13 3.46 1j08A1 VAL 153 HB -0.08 0.06 0.12 -0.04 2.12 2.17 1j08A1 VAL 153 HG13 -0.50 0.00 -0.17 -0.04 0.97 0.27 1j08A1 VAL 153 HG23 -0.12 0.01 -0.05 -0.04 0.95 0.75 1j08A1 ARG 154 H -0.08 0.70 -0.07 -0.55 8.46 8.46 1j08A1 ARG 154 HA -0.05 0.05 0.38 -0.75 4.34 3.96 1j08A1 ARG 154 HB2 -0.02 0.11 0.09 -0.04 1.90 2.04 1j08A1 ARG 154 HB3 -0.02 -0.04 -0.03 -0.04 1.80 1.67 1j08A1 ARG 154 HG2 0.05 -0.03 0.04 -0.04 1.67 1.69 1j08A1 ARG 154 HG3 0.04 -0.05 -0.03 -0.04 1.67 1.60 1j08A1 ARG 154 HD2 0.10 -0.01 0.02 -0.04 3.22 3.28 1j08A1 ARG 154 HD3 0.12 0.15 0.05 -0.04 3.22 3.50 1j08A1 MET 155 H -0.15 0.39 -0.39 -0.55 8.47 7.77 1j08A1 MET 155 HA -0.38 -0.01 0.45 -0.75 4.52 3.83 1j08A1 MET 155 HB2 -0.14 0.11 0.11 -0.04 2.15 2.18 1j08A1 MET 155 HB3 -0.39 0.11 0.13 -0.04 2.03 1.83 1j08A1 MET 155 HG2 -0.27 0.05 -0.08 -0.04 2.63 2.29 1j08A1 MET 155 HG3 -1.47 -0.00 -0.21 -0.04 2.56 0.84 1j08A1 MET 155 HE3 -0.03 0.01 -0.01 -0.04 2.10 2.03 1j08A1 ALA 156 H -0.37 0.53 -0.08 -0.55 8.40 7.93 1j08A1 ALA 156 HA -0.38 0.02 0.38 -0.75 4.34 3.60 1j08A1 ALA 156 HB3 -0.11 0.03 0.04 -0.04 1.41 1.34 1j08A1 HIS 157 H -0.16 0.47 -0.24 -0.55 8.41 7.93 1j08A1 HIS 157 HA -0.02 0.11 0.50 -0.75 4.63 4.47 1j08A1 HIS 157 HB2 -0.06 0.03 0.12 -0.04 3.26 3.31 1j08A1 HIS 157 HB3 -0.01 -0.01 -0.01 -0.04 3.20 3.12 1j08A1 HIS 157 HD2 -0.06 -0.06 0.05 -0.04 6.97 6.85 1j08A1 HIS 157 HE1 -1.08 -0.07 -0.11 -0.04 7.75 6.45 1j08A1 LYS 158 H -0.10 0.46 -0.24 -0.55 8.42 7.99 1j08A1 LYS 158 HA 0.04 0.06 0.44 -0.75 4.32 4.11 1j08A1 LYS 158 HB2 -0.22 0.13 0.15 -0.04 1.87 1.89 1j08A1 LYS 158 HB3 -0.02 -0.14 0.03 -0.04 1.79 1.62 1j08A1 LYS 158 HG2 -0.00 -0.04 0.05 -0.04 1.46 1.43 1j08A1 LYS 158 HG3 -0.04 0.37 0.13 -0.04 1.46 1.88 1j08A1 LYS 158 HD2 -0.11 0.00 -0.03 -0.04 1.69 1.51 1j08A1 LYS 158 HD3 -0.03 -0.20 -0.01 -0.04 1.68 1.41 1j08A1 LYS 158 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 1j08A1 LYS 158 HE3 -0.02 0.05 -0.08 -0.04 2.99 2.90 1j08A1 PHE 159 H -0.13 0.40 -0.31 -0.55 8.34 7.75 1j08A1 PHE 159 HA -0.02 -0.03 0.41 -0.75 4.62 4.22 1j08A1 PHE 159 HB2 -0.09 0.21 0.15 -0.04 3.15 3.38 1j08A1 PHE 159 HB3 -0.04 -0.01 -0.04 -0.04 3.06 2.93 1j08A1 PHE 159 HD2 -0.15 -0.00 -0.08 -0.04 7.28 7.00 1j08A1 PHE 159 HE2 -0.18 -0.07 -0.16 -0.04 7.38 6.92 1j08A1 PHE 159 HZ -0.04 -0.05 -0.03 -0.04 7.32 7.16 1j08A1 ALA 160 H 0.14 0.41 -0.22 -0.55 8.40 8.18 1j08A1 ALA 160 HA 0.09 -0.03 0.41 -0.75 4.34 4.05 1j08A1 ALA 160 HB3 0.10 0.03 0.10 -0.04 1.41 1.59 1j08A1 ILE 161 H 0.12 0.46 -0.15 -0.55 8.25 8.13 1j08A1 ILE 161 HA 0.29 0.12 0.48 -0.75 4.18 4.32 1j08A1 ILE 161 HB 0.12 -0.03 0.10 -0.04 1.89 2.04 1j08A1 ILE 161 HG12 0.22 -0.01 -0.01 -0.04 1.49 1.66 1j08A1 ILE 161 HG13 0.11 0.22 0.06 -0.04 1.21 1.56 1j08A1 ILE 161 HG23 0.24 0.01 -0.30 -0.04 0.93 0.84 1j08A1 ILE 161 HD13 0.02 -0.02 -0.18 -0.04 0.88 0.66 1j08A1 GLU 162 H 0.11 0.56 -0.10 -0.55 8.60 8.62 1j08A1 GLU 162 HA 0.07 0.05 0.41 -0.75 4.29 4.07 1j08A1 GLU 162 HB2 0.10 0.09 0.11 -0.04 2.09 2.35 1j08A1 GLU 162 HB3 0.06 -0.00 -0.00 -0.04 1.99 2.00 1j08A1 GLU 162 HG2 0.10 0.11 0.05 -0.04 2.34 2.55 1j08A1 GLU 162 HG3 0.10 -0.12 -0.04 -0.04 2.34 2.23 1j08A1 ASN 163 H 0.05 0.49 -0.26 -0.55 8.53 8.27 1j08A1 ASN 163 HA -0.01 0.13 0.39 -0.75 4.76 4.52 1j08A1 ASN 163 HB2 0.01 0.10 0.14 -0.04 2.88 3.09 1j08A1 ASN 163 HB3 0.01 0.06 0.13 -0.04 2.79 2.96 1j08A1 ASN 163 HD21 -0.02 0.35 0.10 -0.04 7.03 7.42 1j08A1 ASN 163 HD22 -0.03 0.44 0.19 -0.04 7.74 8.30 1j08A1 THR 164 H -0.04 0.45 -0.32 -0.55 8.28 7.82 1j08A1 THR 164 HA -0.17 -0.07 0.58 -0.75 4.39 3.97 1j08A1 THR 164 HB -0.42 0.17 0.26 -0.04 4.32 4.29 1j08A1 THR 164 HG23 -1.08 -0.01 -0.04 -0.04 1.22 0.04 1j08A1 LYS 165 H -0.04 0.58 0.04 -0.55 8.42 8.44 1j08A1 LYS 165 HA -0.03 0.03 0.42 -0.75 4.32 3.99 1j08A1 LYS 165 HB2 0.09 0.07 0.15 -0.04 1.87 2.15 1j08A1 LYS 165 HB3 0.04 0.04 0.17 -0.04 1.79 2.00 1j08A1 LYS 165 HG2 0.03 -0.04 0.02 -0.04 1.46 1.43 1j08A1 LYS 165 HG3 0.07 0.05 0.13 -0.04 1.46 1.67 1j08A1 LYS 165 HD2 0.04 -0.07 0.01 -0.04 1.69 1.63 1j08A1 LYS 165 HD3 0.04 -0.06 0.05 -0.04 1.68 1.67 1j08A1 LYS 165 HE2 0.09 0.51 0.24 -0.04 2.99 3.79 1j08A1 LYS 165 HE3 0.09 -0.05 -0.00 -0.04 2.99 2.99 1j08A1 ALA 166 H -0.03 0.37 -0.38 -0.55 8.40 7.82 1j08A1 ALA 166 HA -0.01 0.01 0.48 -0.75 4.34 4.07 1j08A1 ALA 166 HB3 -0.01 0.01 0.15 -0.04 1.41 1.52 1j08A1 GLY 167 H -0.06 0.50 -0.58 -0.55 8.43 7.74 1j08A1 GLY 167 HA2 -0.06 0.02 0.28 -0.51 4.01 3.75 1j08A1 GLY 167 HA3 -0.03 0.05 0.58 -0.51 4.01 4.10 1j08A1 LYS 168 H -0.05 0.31 -0.02 -0.55 8.42 8.11 1j08A1 LYS 168 HA -0.03 0.14 0.78 -0.75 4.32 4.46 1j08A1 LYS 168 HB2 -0.03 0.10 0.17 -0.04 1.87 2.07 1j08A1 LYS 168 HB3 -0.02 -0.21 -0.03 -0.04 1.79 1.49 1j08A1 LYS 168 HG2 -0.02 0.45 0.02 -0.04 1.46 1.87 1j08A1 LYS 168 HG3 -0.02 -0.11 0.02 -0.04 1.46 1.31 1j08A1 LYS 168 HD2 -0.02 -0.03 -0.27 -0.04 1.69 1.33 1j08A1 LYS 168 HD3 -0.02 0.09 -0.08 -0.04 1.68 1.62 1j08A1 LYS 168 HE2 -0.02 0.05 -0.26 -0.04 2.99 2.72 1j08A1 LYS 168 HE3 -0.01 -0.13 -0.07 -0.04 2.99 2.73 1j08A1 GLY 169 H -0.06 0.46 -0.05 -0.55 8.43 8.24 1j08A1 GLY 169 HA2 -0.07 0.01 0.17 -0.51 4.01 3.61 1j08A1 GLY 169 HA3 -0.07 0.09 0.32 -0.51 4.01 3.84 1j08A1 LYS 170 H -0.02 0.07 -0.21 -0.55 8.42 7.70 1j08A1 LYS 170 HA 0.00 0.24 0.83 -0.75 4.32 4.64 1j08A1 LYS 170 HB2 -0.01 0.06 -0.24 -0.04 1.87 1.64 1j08A1 LYS 170 HB3 0.00 -0.10 -0.30 -0.04 1.79 1.35 1j08A1 LYS 170 HG2 -0.01 -0.02 -0.20 -0.04 1.46 1.19 1j08A1 LYS 170 HG3 -0.02 0.22 -0.46 -0.04 1.46 1.17 1j08A1 LYS 170 HD2 -0.01 -0.04 -0.33 -0.04 1.69 1.27 1j08A1 LYS 170 HD3 -0.00 -0.16 -0.48 -0.04 1.68 0.99 1j08A1 LYS 170 HE2 -0.01 0.08 -0.03 -0.04 2.99 2.98 1j08A1 LYS 170 HE3 -0.01 0.04 -0.01 -0.04 2.99 2.98 1j08A1 ILE 171 H 0.01 0.07 -0.05 -0.55 8.25 7.73 1j08A1 ILE 171 HA 0.03 0.27 1.07 -0.75 4.18 4.79 1j08A1 ILE 171 HB 0.05 -0.00 0.06 -0.04 1.89 1.96 1j08A1 ILE 171 HG12 0.01 0.03 -0.06 -0.04 1.49 1.43 1j08A1 ILE 171 HG13 0.00 -0.05 -0.13 -0.04 1.21 1.00 1j08A1 ILE 171 HG23 0.09 -0.03 -0.28 -0.04 0.93 0.67 1j08A1 ILE 171 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 1j08A1 LEU 172 H 0.05 0.85 0.43 -0.55 8.37 9.15 1j08A1 LEU 172 HA 0.08 0.19 0.96 -0.75 4.35 4.82 1j08A1 LEU 172 HB2 0.06 -0.13 0.23 -0.04 1.64 1.77 1j08A1 LEU 172 HB3 0.10 -0.02 -0.00 -0.04 1.64 1.67 1j08A1 LEU 172 HG 0.05 0.06 -0.22 -0.04 1.64 1.49 1j08A1 LEU 172 HD13 0.07 -0.01 -0.06 -0.04 0.93 0.89 1j08A1 LEU 172 HD23 0.08 0.03 -0.14 -0.04 0.89 0.82 1j08A1 GLY 173 H 0.11 0.84 0.32 -0.55 8.43 9.16 1j08A1 GLY 173 HA2 0.07 0.11 0.97 -0.51 4.01 4.65 1j08A1 GLY 173 HA3 0.21 -0.02 0.25 -0.51 4.01 3.94 1j08A1 ASP 174 H -0.03 0.96 0.29 -0.55 8.40 9.07 1j08A1 ASP 174 HA 0.16 0.28 1.13 -0.75 4.63 5.46 1j08A1 ASP 174 HB2 -0.20 -0.04 0.07 -0.04 2.71 2.50 1j08A1 ASP 174 HB3 -0.01 -0.02 -0.13 -0.04 2.70 2.50 1j08A1 MET 175 H -0.06 0.61 0.31 -0.55 8.47 8.78 1j08A1 MET 175 HA -0.25 0.10 0.64 -0.75 4.52 4.26 1j08A1 MET 175 HB2 -0.45 0.00 0.11 -0.04 2.15 1.77 1j08A1 MET 175 HB3 -0.42 0.04 0.28 -0.04 2.03 1.89 1j08A1 MET 175 HG2 -0.06 0.02 -0.08 -0.04 2.63 2.47 1j08A1 MET 175 HG3 0.05 -0.03 -0.10 -0.04 2.56 2.44 1j08A1 MET 175 HE3 0.25 -0.00 -0.30 -0.04 2.10 2.00 1j08A1 VAL 176 H -0.35 0.79 0.32 -0.55 8.24 8.45 1j08A1 VAL 176 HA -0.14 0.25 1.04 -0.75 4.13 4.52 1j08A1 VAL 176 HB -1.21 -0.08 0.03 -0.04 2.12 0.82 1j08A1 VAL 176 HG13 -0.57 -0.01 -0.23 -0.04 0.97 0.11 1j08A1 VAL 176 HG23 -1.42 0.05 -0.21 -0.04 0.95 -0.67 1j08A1 GLU 177 H 0.18 0.79 0.19 -0.55 8.60 9.21 1j08A1 GLU 177 HA 0.11 0.04 0.53 -0.75 4.29 4.21 1j08A1 GLU 177 HB2 0.20 0.16 0.06 -0.04 2.09 2.47 1j08A1 GLU 177 HB3 0.24 -0.11 0.27 -0.04 1.99 2.34 1j08A1 GLU 177 HG2 0.12 0.01 -0.03 -0.04 2.34 2.40 1j08A1 GLU 177 HG3 0.14 0.12 0.05 -0.04 2.34 2.62 1j08A1 ALA 178 H 0.13 0.62 0.44 -0.55 8.40 9.05 1j08A1 ALA 178 HA 0.23 0.10 0.27 -0.75 4.34 4.18 1j08A1 ALA 178 HB3 0.12 0.01 0.07 -0.04 1.41 1.58 1j08A1 ILE 179 H 0.13 0.08 -0.10 -0.55 8.25 7.81 1j08A1 ILE 179 HA 0.10 0.12 0.39 -0.75 4.18 4.04 1j08A1 ILE 179 HB 0.16 -0.06 0.07 -0.04 1.89 2.03 1j08A1 ILE 179 HG12 0.08 0.08 0.05 -0.04 1.49 1.66 1j08A1 ILE 179 HG13 0.09 -0.05 0.11 -0.04 1.21 1.33 1j08A1 ILE 179 HG23 0.17 0.01 -0.05 -0.04 0.93 1.01 1j08A1 ILE 179 HD13 0.07 -0.01 0.06 -0.04 0.88 0.96 1j08A1 GLU 180 H 0.16 0.20 -0.29 -0.55 8.60 8.12 1j08A1 GLU 180 HA -0.04 0.09 0.72 -0.75 4.29 4.31 1j08A1 GLU 180 HB2 0.09 0.13 0.12 -0.04 2.09 2.39 1j08A1 GLU 180 HB3 -0.17 0.12 0.16 -0.04 1.99 2.06 1j08A1 GLU 180 HG2 -0.13 -0.05 0.04 -0.04 2.34 2.16 1j08A1 GLU 180 HG3 0.22 -0.08 -0.04 -0.04 2.34 2.39 1j08A1 TYR 181 H 0.24 0.24 -0.22 -0.55 8.29 8.01 1j08A1 TYR 181 HA -0.05 0.15 0.86 -0.75 4.56 4.77 1j08A1 TYR 181 HB2 0.18 0.09 -0.00 -0.04 3.06 3.28 1j08A1 TYR 181 HB3 0.39 -0.13 0.12 -0.04 2.98 3.32 1j08A1 TYR 181 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.05 1j08A1 TYR 181 HE2 0.09 -0.04 -0.28 -0.04 6.85 6.58 1j08A1 PRO 182 HA 0.12 0.11 0.49 -0.51 4.44 4.65 1j08A1 PRO 182 HB2 0.08 0.02 0.00 -0.04 2.28 2.34 1j08A1 PRO 182 HB3 0.09 0.10 0.09 -0.04 2.02 2.25 1j08A1 PRO 182 HG2 0.15 -0.14 0.11 -0.04 2.03 2.11 1j08A1 PRO 182 HG3 0.09 0.08 0.05 -0.04 2.03 2.22 1j08A1 PRO 182 HD2 0.15 0.23 -0.17 -0.04 3.68 3.85 1j08A1 PRO 182 HD3 0.10 0.29 -0.41 -0.04 3.65 3.60 1j08A1 GLU 183 H 0.20 0.18 -0.05 -0.55 8.60 8.38 1j08A1 GLU 183 HA 0.11 0.10 0.38 -0.75 4.29 4.12 1j08A1 GLU 183 HB2 0.21 -0.00 0.02 -0.04 2.09 2.27 1j08A1 GLU 183 HB3 0.12 0.07 0.01 -0.04 1.99 2.15 1j08A1 GLU 183 HG2 0.12 0.05 0.03 -0.04 2.34 2.50 1j08A1 GLU 183 HG3 0.11 0.01 0.04 -0.04 2.34 2.46 1j08A1 TRP 184 H 0.39 0.07 -0.37 -0.55 7.97 7.52 1j08A1 TRP 184 HA 0.09 0.10 0.39 -0.75 4.62 4.45 1j08A1 TRP 184 HB2 0.12 -0.05 0.03 -0.04 3.23 3.29 1j08A1 TRP 184 HB3 0.23 0.12 0.02 -0.04 3.23 3.56 1j08A1 TRP 184 HD1 0.27 -0.01 0.07 -0.04 7.22 7.51 1j08A1 TRP 184 HE1 0.23 0.03 -0.06 -0.04 10.20 10.36 1j08A1 TRP 184 HE3 -0.82 -0.02 -0.08 -0.04 7.59 6.63 1j08A1 TRP 184 HZ2 -0.30 0.03 -0.10 -0.04 7.44 7.03 1j08A1 TRP 184 HZ3 -1.19 0.01 -0.09 -0.04 7.13 5.81 1j08A1 TRP 184 HH2 -1.18 0.02 -0.11 -0.04 7.19 5.88 1j08A1 ALA 185 H 0.23 0.43 -0.16 -0.55 8.40 8.36 1j08A1 ALA 185 HA -0.77 0.04 0.44 -0.75 4.34 3.30 1j08A1 ALA 185 HB3 -0.04 0.01 0.10 -0.04 1.41 1.45 1j08A1 ASP 186 H 0.04 0.72 -0.05 -0.55 8.40 8.57 1j08A1 ASP 186 HA -0.04 0.01 0.42 -0.75 4.63 4.27 1j08A1 ASP 186 HB2 0.04 0.09 0.15 -0.04 2.71 2.94 1j08A1 ASP 186 HB3 -0.00 -0.02 0.01 -0.04 2.70 2.64 1j08A1 GLN 187 H 0.03 0.29 -0.56 -0.55 8.47 7.68 1j08A1 GLN 187 HA -0.11 0.01 0.38 -0.75 4.36 3.88 1j08A1 GLN 187 HB2 0.08 0.04 0.16 -0.04 2.15 2.38 1j08A1 GLN 187 HB3 0.08 0.27 0.09 -0.04 2.02 2.42 1j08A1 GLN 187 HG2 -0.54 -0.00 -0.04 -0.04 2.40 1.78 1j08A1 GLN 187 HG3 -0.14 -0.04 0.07 -0.04 2.39 2.24 1j08A1 GLN 187 HE21 0.10 -0.02 -0.02 -0.04 6.97 6.99 1j08A1 GLN 187 HE22 -0.12 0.00 -0.03 -0.04 7.69 7.51 1j08A1 TYR 188 H -0.11 0.34 -0.49 -0.55 8.29 7.49 1j08A1 TYR 188 HA -0.08 0.20 0.81 -0.75 4.56 4.74 1j08A1 TYR 188 HB2 -0.54 0.00 0.04 -0.04 3.06 2.52 1j08A1 TYR 188 HB3 -0.20 -0.03 0.11 -0.04 2.98 2.82 1j08A1 TYR 188 HD2 -0.07 0.08 -0.03 -0.04 7.15 7.08 1j08A1 TYR 188 HE2 0.28 -0.03 -0.06 -0.04 6.85 7.00 1j08A1 ASN 189 H -0.08 0.45 -0.31 -0.55 8.53 8.04 1j08A1 ASN 189 HA -0.05 0.03 0.28 -0.75 4.76 4.26 1j08A1 ASN 189 HB2 -0.03 0.10 -0.14 -0.04 2.88 2.76 1j08A1 ASN 189 HB3 -0.03 -0.07 0.12 -0.04 2.79 2.76 1j08A1 ASN 189 HD21 -0.04 0.01 -0.09 -0.04 7.03 6.87 1j08A1 ASN 189 HD22 -0.02 0.02 -0.24 -0.04 7.74 7.46 1j08A1 VAL 190 H -0.17 0.39 -0.28 -0.55 8.24 7.63 1j08A1 VAL 190 HA -0.13 0.04 0.33 -0.75 4.13 3.62 1j08A1 VAL 190 HB -0.20 -0.07 -0.00 -0.04 2.12 1.81 1j08A1 VAL 190 HG13 -0.07 -0.00 -0.28 -0.04 0.97 0.58 1j08A1 VAL 190 HG23 -0.72 0.02 0.02 -0.04 0.95 0.23 1j08A1 MET 191 H -0.05 0.14 0.12 -0.55 8.47 8.13 1j08A1 MET 191 HA -0.02 0.13 0.75 -0.75 4.52 4.63 1j08A1 MET 191 HB2 -0.02 -0.27 0.26 -0.04 2.15 2.09 1j08A1 MET 191 HB3 -0.01 -0.04 0.08 -0.04 2.03 2.01 1j08A1 MET 191 HG2 -0.03 0.40 -0.21 -0.04 2.63 2.75 1j08A1 MET 191 HG3 -0.02 -0.04 0.03 -0.04 2.56 2.49 1j08A1 MET 191 HE3 -0.01 -0.02 -0.01 -0.04 2.10 2.02 1j08A1 ALA 192 H -0.01 0.12 0.15 -0.55 8.40 8.12 1j08A1 ALA 192 HA 0.00 0.06 0.51 -0.75 4.34 4.16 1j08A1 ALA 192 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 1j08A1 VAL 193 H 0.02 0.15 0.19 -0.55 8.24 8.05 1j08A1 VAL 193 HA 0.00 0.20 0.75 -0.75 4.13 4.33 1j08A1 VAL 193 HB 0.04 0.01 0.14 -0.04 2.12 2.27 1j08A1 VAL 193 HG13 0.03 0.04 -0.31 -0.04 0.97 0.69 1j08A1 VAL 193 HG23 0.05 -0.04 0.01 -0.04 0.95 0.93 1j08A1 PRO 194 HA 0.01 0.33 0.55 -0.51 4.44 4.81 1j08A1 PRO 194 HB2 -0.05 0.10 -0.10 -0.04 2.28 2.19 1j08A1 PRO 194 HB3 0.01 -0.05 0.08 -0.04 2.02 2.02 1j08A1 PRO 194 HG2 0.01 0.04 -0.20 -0.04 2.03 1.84 1j08A1 PRO 194 HG3 0.07 0.03 -0.14 -0.04 2.03 1.94 1j08A1 PRO 194 HD2 0.05 0.04 0.33 -0.04 3.68 4.05 1j08A1 PRO 194 HD3 0.09 -0.04 0.03 -0.04 3.65 3.68 1j08A1 LYS 195 H -0.01 0.38 0.31 -0.55 8.42 8.55 1j08A1 LYS 195 HA -0.16 0.24 1.06 -0.75 4.32 4.70 1j08A1 LYS 195 HB2 -0.07 0.11 0.08 -0.04 1.87 1.95 1j08A1 LYS 195 HB3 0.01 -0.13 0.22 -0.04 1.79 1.86 1j08A1 LYS 195 HG2 -0.16 0.05 -0.05 -0.04 1.46 1.27 1j08A1 LYS 195 HG3 -0.11 -0.01 -0.24 -0.04 1.46 1.06 1j08A1 LYS 195 HD2 -0.16 0.18 0.03 -0.04 1.69 1.70 1j08A1 LYS 195 HD3 -0.08 -0.06 -0.04 -0.04 1.68 1.46 1j08A1 LYS 195 HE2 -0.10 0.02 -0.07 -0.04 2.99 2.79 1j08A1 LYS 195 HE3 -0.06 -0.08 -0.14 -0.04 2.99 2.66 1j08A1 ILE 196 H -0.57 0.71 0.36 -0.55 8.25 8.21 1j08A1 ILE 196 HA -0.34 0.38 1.12 -0.75 4.18 4.58 1j08A1 ILE 196 HB -2.03 -0.02 0.10 -0.04 1.89 -0.10 1j08A1 ILE 196 HG12 -0.62 -0.02 -0.08 -0.04 1.49 0.73 1j08A1 ILE 196 HG13 -0.28 0.03 -0.10 -0.04 1.21 0.82 1j08A1 ILE 196 HG23 -0.44 0.00 -0.23 -0.04 0.93 0.22 1j08A1 ILE 196 HD13 -0.38 -0.06 -0.32 -0.04 0.88 0.07 1j08A1 VAL 197 H -0.28 0.57 0.38 -0.55 8.24 8.36 1j08A1 VAL 197 HA -0.19 0.31 1.13 -0.75 4.13 4.62 1j08A1 VAL 197 HB -0.37 -0.10 0.20 -0.04 2.12 1.81 1j08A1 VAL 197 HG13 -0.22 0.01 -0.11 -0.04 0.97 0.61 1j08A1 VAL 197 HG23 -0.58 0.00 -0.15 -0.04 0.95 0.18 1j08A1 ILE 198 H -0.05 0.69 0.32 -0.55 8.25 8.66 1j08A1 ILE 198 HA 0.01 0.21 1.06 -0.75 4.18 4.70 1j08A1 ILE 198 HB 0.06 -0.08 0.19 -0.04 1.89 2.01 1j08A1 ILE 198 HG12 0.15 0.01 -0.14 -0.04 1.49 1.47 1j08A1 ILE 198 HG13 0.03 -0.05 -0.22 -0.04 1.21 0.92 1j08A1 ILE 198 HG23 0.08 0.02 -0.14 -0.04 0.93 0.84 1j08A1 ILE 198 HD13 0.26 0.01 -0.22 -0.04 0.88 0.88 1j08A1 GLN 199 H 0.02 0.75 0.36 -0.55 8.47 9.05 1j08A1 GLN 199 HA 0.04 0.22 0.98 -0.75 4.36 4.84 1j08A1 GLN 199 HB2 0.04 -0.06 0.02 -0.04 2.15 2.10 1j08A1 GLN 199 HB3 0.05 -0.02 -0.38 -0.04 2.02 1.63 1j08A1 GLN 199 HG2 0.08 -0.05 -0.30 -0.04 2.40 2.08 1j08A1 GLN 199 HG3 0.02 0.05 -0.21 -0.04 2.39 2.20 1j08A1 GLN 199 HE21 0.21 0.01 -0.09 -0.04 6.97 7.07 1j08A1 GLN 199 HE22 0.23 -0.05 -0.12 -0.04 7.69 7.71 1j08A1 VAL 200 H 0.03 0.71 0.24 -0.55 8.24 8.67 1j08A1 VAL 200 HA 0.02 0.29 1.03 -0.75 4.13 4.72 1j08A1 VAL 200 HB 0.02 0.04 0.10 -0.04 2.12 2.24 1j08A1 VAL 200 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 1j08A1 VAL 200 HG23 0.03 0.03 -0.28 -0.04 0.95 0.69 1j08A1 ASN 201 H 0.02 0.86 0.27 -0.55 8.53 9.13 1j08A1 ASN 201 HA 0.02 0.01 0.37 -0.75 4.76 4.40 1j08A1 ASN 201 HB2 0.02 0.11 -0.17 -0.04 2.88 2.79 1j08A1 ASN 201 HB3 0.01 -0.01 0.25 -0.04 2.79 2.99 1j08A1 ASN 201 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1j08A1 ASN 201 HD22 0.01 0.05 -0.07 -0.04 7.74 7.69 1j08A1 GLY 202 H 0.03 0.07 -0.47 -0.55 8.43 7.51 1j08A1 GLY 202 HA2 0.04 -0.04 0.21 -0.51 4.01 3.71 1j08A1 GLY 202 HA3 0.03 0.14 0.54 -0.51 4.01 4.21 1j08A1 GLU 203 H 0.03 0.66 -0.27 -0.55 8.60 8.48 1j08A1 GLU 203 HA 0.05 0.15 1.09 -0.75 4.29 4.82 1j08A1 GLU 203 HB2 0.03 0.01 0.06 -0.04 2.09 2.15 1j08A1 GLU 203 HB3 0.03 -0.01 -0.04 -0.04 1.99 1.92 1j08A1 GLU 203 HG2 0.03 0.21 0.09 -0.04 2.34 2.63 1j08A1 GLU 203 HG3 0.03 -0.01 -0.07 -0.04 2.34 2.25 1j08A1 ASP 204 H 0.08 0.11 0.14 -0.55 8.40 8.19 1j08A1 ASP 204 HA 0.07 0.03 0.43 -0.75 4.63 4.41 1j08A1 ASP 204 HB2 0.10 0.00 0.07 -0.04 2.71 2.84 1j08A1 ASP 204 HB3 0.13 0.01 -0.02 -0.04 2.70 2.78 1j08A1 LYS 205 H 0.04 0.35 0.46 -0.55 8.42 8.73 1j08A1 LYS 205 HA 0.04 0.16 0.97 -0.75 4.32 4.73 1j08A1 LYS 205 HB2 0.04 -0.02 0.14 -0.04 1.87 1.99 1j08A1 LYS 205 HB3 0.03 -0.01 0.15 -0.04 1.79 1.93 1j08A1 LYS 205 HG2 0.04 0.08 -0.05 -0.04 1.46 1.49 1j08A1 LYS 205 HG3 0.03 0.06 0.03 -0.04 1.46 1.54 1j08A1 LYS 205 HD2 0.03 0.13 -0.07 -0.04 1.69 1.74 1j08A1 LYS 205 HD3 0.03 -0.02 -0.08 -0.04 1.68 1.57 1j08A1 LYS 205 HE2 0.02 0.18 0.05 -0.04 2.99 3.20 1j08A1 LYS 205 HE3 0.02 -0.08 0.07 -0.04 2.99 2.96 1j08A1 VAL 206 H 0.04 0.33 0.42 -0.55 8.24 8.47 1j08A1 VAL 206 HA 0.05 0.20 0.95 -0.75 4.13 4.57 1j08A1 VAL 206 HB 0.08 -0.05 0.07 -0.04 2.12 2.18 1j08A1 VAL 206 HG13 0.14 -0.01 -0.11 -0.04 0.97 0.94 1j08A1 VAL 206 HG23 0.05 0.04 -0.18 -0.04 0.95 0.81 1j08A1 GLN 207 H 0.06 0.28 0.20 -0.55 8.47 8.46 1j08A1 GLN 207 HA -0.14 0.37 0.95 -0.75 4.36 4.79 1j08A1 GLN 207 HB2 0.02 -0.04 0.06 -0.04 2.15 2.15 1j08A1 GLN 207 HB3 -0.04 0.03 0.03 -0.04 2.02 2.01 1j08A1 GLN 207 HG2 -0.05 0.04 0.14 -0.04 2.40 2.49 1j08A1 GLN 207 HG3 0.03 -0.09 -0.49 -0.04 2.39 1.80 1j08A1 GLN 207 HE21 0.14 0.02 -0.06 -0.04 6.97 7.03 1j08A1 GLN 207 HE22 0.11 -0.03 -0.15 -0.04 7.69 7.59 1j08A1 PHE 208 H -0.47 0.54 0.38 -0.55 8.34 8.24 1j08A1 PHE 208 HA -0.12 0.12 0.63 -0.75 4.62 4.50 1j08A1 PHE 208 HB2 -0.34 -0.00 0.16 -0.04 3.15 2.92 1j08A1 PHE 208 HB3 -0.25 0.08 -0.07 -0.04 3.06 2.78 1j08A1 PHE 208 HD2 -0.55 0.06 -0.32 -0.04 7.28 6.43 1j08A1 PHE 208 HE2 -0.62 0.02 -0.09 -0.04 7.38 6.65 1j08A1 PHE 208 HZ -1.88 -0.02 -0.06 -0.04 7.32 5.32 1j08A1 GLU 209 H 0.13 0.19 0.23 -0.55 8.60 8.59 1j08A1 GLU 209 HA -0.09 0.29 1.13 -0.75 4.29 4.85 1j08A1 GLU 209 HB2 0.04 -0.04 0.05 -0.04 2.09 2.09 1j08A1 GLU 209 HB3 0.00 0.01 -0.01 -0.04 1.99 1.94 1j08A1 GLU 209 HG2 -0.05 0.09 -0.07 -0.04 2.34 2.27 1j08A1 GLU 209 HG3 -0.01 -0.06 -0.12 -0.04 2.34 2.11 1j08A1 GLY 210 H 0.01 0.52 0.12 -0.55 8.43 8.54 1j08A1 GLY 210 HA2 0.04 -0.03 0.32 -0.51 4.01 3.84 1j08A1 GLY 210 HA3 0.16 0.18 0.70 -0.51 4.01 4.54 1j08A1 ALA 211 H 0.08 0.12 0.05 -0.55 8.40 8.11 1j08A1 ALA 211 HA 0.20 0.11 0.55 -0.75 4.34 4.45 1j08A1 ALA 211 HB3 0.22 0.01 0.07 -0.04 1.41 1.66 1j08A1 TYR 212 H 0.37 0.32 0.02 -0.55 8.29 8.45 1j08A1 TYR 212 HA -0.02 0.07 0.33 -0.75 4.56 4.19 1j08A1 TYR 212 HB2 -0.25 -0.00 0.03 -0.04 3.06 2.80 1j08A1 TYR 212 HB3 -0.11 -0.05 -0.19 -0.04 2.98 2.59 1j08A1 TYR 212 HD2 -0.28 -0.04 -0.34 -0.04 7.15 6.45 1j08A1 TYR 212 HE2 -0.25 0.09 -0.02 -0.04 6.85 6.64 1j08A1 PRO 213 HA 0.11 0.13 0.41 -0.51 4.44 4.58 1j08A1 PRO 213 HB2 0.02 -0.13 0.03 -0.04 2.28 2.16 1j08A1 PRO 213 HB3 0.04 0.05 0.14 -0.04 2.02 2.20 1j08A1 PRO 213 HG2 -0.04 0.06 0.08 -0.04 2.03 2.08 1j08A1 PRO 213 HG3 0.02 0.12 0.10 -0.04 2.03 2.23 1j08A1 PRO 213 HD2 -0.15 0.04 0.16 -0.04 3.68 3.69 1j08A1 PRO 213 HD3 -0.08 0.23 0.21 -0.04 3.65 3.97 1j08A1 GLU 214 H 0.08 0.18 0.16 -0.55 8.60 8.47 1j08A1 GLU 214 HA 0.13 0.14 0.34 -0.75 4.29 4.14 1j08A1 GLU 214 HB2 0.05 0.07 0.18 -0.04 2.09 2.35 1j08A1 GLU 214 HB3 0.07 -0.07 0.16 -0.04 1.99 2.11 1j08A1 GLU 214 HG2 0.16 0.00 -0.14 -0.04 2.34 2.33 1j08A1 GLU 214 HG3 0.06 0.08 0.05 -0.04 2.34 2.49 1j08A1 LYS 215 H 0.08 0.11 -0.08 -0.55 8.42 7.97 1j08A1 LYS 215 HA 0.10 0.08 0.38 -0.75 4.32 4.13 1j08A1 LYS 215 HB2 0.04 -0.02 0.05 -0.04 1.87 1.90 1j08A1 LYS 215 HB3 0.04 0.08 -0.04 -0.04 1.79 1.83 1j08A1 LYS 215 HG2 0.05 -0.07 0.05 -0.04 1.46 1.44 1j08A1 LYS 215 HG3 0.03 0.06 0.02 -0.04 1.46 1.53 1j08A1 LYS 215 HD2 0.04 0.07 -0.00 -0.04 1.69 1.76 1j08A1 LYS 215 HD3 0.06 -0.02 -0.02 -0.04 1.68 1.66 1j08A1 LYS 215 HE2 0.04 -0.06 -0.01 -0.04 2.99 2.92 1j08A1 LYS 215 HE3 0.03 0.06 -0.01 -0.04 2.99 3.03 1j08A1 MET 216 H 0.09 0.14 -0.34 -0.55 8.47 7.80 1j08A1 MET 216 HA 0.05 0.13 0.61 -0.75 4.52 4.56 1j08A1 MET 216 HB2 -0.05 0.00 0.04 -0.04 2.15 2.10 1j08A1 MET 216 HB3 -0.09 0.05 -0.06 -0.04 2.03 1.89 1j08A1 MET 216 HG2 -0.09 0.05 -0.00 -0.04 2.63 2.54 1j08A1 MET 216 HG3 -0.04 -0.06 -0.10 -0.04 2.56 2.31 1j08A1 MET 216 HE3 -0.06 -0.02 -0.02 -0.04 2.10 1.97 1j08A1 PHE 217 H 0.33 0.66 -0.17 -0.55 8.34 8.61 1j08A1 PHE 217 HA 0.10 0.04 0.35 -0.75 4.62 4.37 1j08A1 PHE 217 HB2 0.18 0.22 -0.11 -0.04 3.15 3.40 1j08A1 PHE 217 HB3 0.29 0.02 -0.00 -0.04 3.06 3.32 1j08A1 PHE 217 HD2 0.25 0.05 -0.11 -0.04 7.28 7.42 1j08A1 PHE 217 HE2 0.12 -0.00 -0.04 -0.04 7.38 7.42 1j08A1 PHE 217 HZ -0.01 0.02 -0.09 -0.04 7.32 7.19 1j08A1 LEU 218 H 0.40 0.54 -0.13 -0.55 8.37 8.62 1j08A1 LEU 218 HA 0.03 0.05 0.34 -0.75 4.35 4.02 1j08A1 LEU 218 HB2 0.20 0.00 0.07 -0.04 1.64 1.87 1j08A1 LEU 218 HB3 0.13 0.07 0.08 -0.04 1.64 1.88 1j08A1 LEU 218 HG -0.03 0.01 -0.28 -0.04 1.64 1.30 1j08A1 LEU 218 HD13 -0.35 -0.00 0.00 -0.04 0.93 0.54 1j08A1 LEU 218 HD23 0.01 -0.02 -0.04 -0.04 0.89 0.80 1j08A1 GLU 219 H 0.12 0.28 -0.43 -0.55 8.60 8.03 1j08A1 GLU 219 HA 0.03 0.02 0.40 -0.75 4.29 3.99 1j08A1 GLU 219 HB2 0.05 0.18 0.21 -0.04 2.09 2.48 1j08A1 GLU 219 HB3 0.04 0.09 0.06 -0.04 1.99 2.14 1j08A1 GLU 219 HG2 0.02 -0.01 -0.02 -0.04 2.34 2.29 1j08A1 GLU 219 HG3 0.02 -0.02 0.04 -0.04 2.34 2.34 1j08A1 LYS 220 H 0.10 0.43 -0.35 -0.55 8.42 8.05 1j08A1 LYS 220 HA 0.03 0.03 0.43 -0.75 4.32 4.06 1j08A1 LYS 220 HB2 0.02 0.20 0.14 -0.04 1.87 2.19 1j08A1 LYS 220 HB3 0.06 -0.06 -0.05 -0.04 1.79 1.70 1j08A1 LYS 220 HG2 -0.10 0.16 0.04 -0.04 1.46 1.52 1j08A1 LYS 220 HG3 -0.85 -0.06 -0.03 -0.04 1.46 0.47 1j08A1 LYS 220 HD2 -0.05 -0.01 -0.02 -0.04 1.69 1.57 1j08A1 LYS 220 HD3 -0.02 -0.00 -0.04 -0.04 1.68 1.58 1j08A1 LYS 220 HE2 0.02 -0.02 -0.04 -0.04 2.99 2.91 1j08A1 LYS 220 HE3 -0.07 -0.02 -0.03 -0.04 2.99 2.84 1j08A1 LEU 221 H 0.17 0.35 -0.22 -0.55 8.37 8.13 1j08A1 LEU 221 HA 0.12 0.03 0.36 -0.75 4.35 4.11 1j08A1 LEU 221 HB2 0.17 -0.03 0.02 -0.04 1.64 1.77 1j08A1 LEU 221 HB3 -0.04 0.08 0.14 -0.04 1.64 1.78 1j08A1 LEU 221 HG -0.07 0.03 -0.29 -0.04 1.64 1.27 1j08A1 LEU 221 HD13 0.05 -0.01 -0.05 -0.04 0.93 0.88 1j08A1 LEU 221 HD23 -0.33 -0.01 -0.06 -0.04 0.89 0.45 1j08A1 LEU 222 H 0.01 0.59 -0.12 -0.55 8.37 8.30 1j08A1 LEU 222 HA -0.02 0.05 0.34 -0.75 4.35 3.97 1j08A1 LEU 222 HB2 0.00 0.07 0.11 -0.04 1.64 1.78 1j08A1 LEU 222 HB3 -0.01 -0.03 -0.03 -0.04 1.64 1.53 1j08A1 LEU 222 HG -0.05 0.18 0.05 -0.04 1.64 1.77 1j08A1 LEU 222 HD13 -0.02 -0.04 -0.09 -0.04 0.93 0.74 1j08A1 LEU 222 HD23 -0.05 -0.01 -0.08 -0.04 0.89 0.71 1j08A1 SER 223 H 0.03 0.48 -0.21 -0.55 8.46 8.21 1j08A1 SER 223 HA 0.01 0.02 0.38 -0.75 4.49 4.15 1j08A1 SER 223 HB2 0.02 -0.06 0.06 -0.04 3.95 3.94 1j08A1 SER 223 HB3 0.02 0.04 0.11 -0.04 3.93 4.06 1j08A1 ALA 224 H 0.04 0.35 -0.51 -0.55 8.40 7.73 1j08A1 ALA 224 HA 0.03 0.04 0.38 -0.75 4.34 4.04 1j08A1 ALA 224 HB3 0.05 0.04 0.03 -0.04 1.41 1.49 1j08A1 LEU 225 H 0.01 0.33 -0.46 -0.55 8.37 7.71 1j08A1 LEU 225 HA 0.01 0.07 0.48 -0.75 4.35 4.15 1j08A1 LEU 225 HB2 -0.00 0.17 0.08 -0.04 1.64 1.84 1j08A1 LEU 225 HB3 -0.00 -0.07 0.11 -0.04 1.64 1.64 1j08A1 LEU 225 HG 0.00 0.17 -0.05 -0.04 1.64 1.72 1j08A1 LEU 225 HD13 -0.03 -0.04 -0.06 -0.04 0.93 0.77 1j08A1 LEU 225 HD23 0.00 -0.01 -0.07 -0.04 0.89 0.77 1j08A1 SER 226 H 0.01 0.31 -0.73 -0.55 8.46 7.51 1j08A1 SER 226 HA 0.01 0.15 0.59 -0.75 4.49 4.48 1j08A1 SER 226 HB2 0.01 0.17 0.09 -0.04 3.95 4.18 1j08A1 SER 226 HB3 0.01 -0.08 0.05 -0.04 3.93 3.87