============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. PHE 10 1.000 39.577 2.858 -35.573 -99.200 -91.000 TYR 19 0.840 18.143 12.054 -21.082 -99.200 -91.000 HIS 54 0.900 54.073 25.346 -48.391 -99.200 -91.000 HIS 70 0.900 57.531 15.505 -45.689 -99.200 -91.000 HIS 122 0.900 58.958 -1.551 -30.549 -99.200 -91.000 HIS 124 0.900 58.506 -0.377 -23.992 -99.200 -91.000 PHE 198 1.000 50.928 9.123 -14.683 -99.200 -91.000 TYR 210 0.840 34.454 4.026 -44.605 -99.200 -91.000 TYR 249 0.840 44.433 8.659 -60.996 -99.200 -91.000 TYR 251 0.840 53.317 14.680 -61.468 -99.200 -91.000 TYR 252 0.840 52.699 11.811 -54.113 -99.200 -91.000 TYR 258 0.840 41.853 17.436 -57.046 -99.200 -91.000 TYR 267 0.840 30.513 21.033 -43.447 -99.200 -91.000 TYR 279 0.840 22.804 8.707 -33.776 -99.200 -91.000 TRP 289 1.040 37.951 10.298 -23.199 -99.200 -91.000 TRP6 289 1.020 39.746 11.507 -22.246 -99.200 -91.000 TYR 294 0.840 33.744 -1.414 -27.053 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3khjG1 THR 3 HA -0.00 0.04 0.18 -0.75 4.39 3.85 3khjG1 THR 3 HB 0.00 -0.01 -0.08 -0.04 4.32 4.19 3khjG1 THR 3 HG23 0.00 0.01 0.02 -0.04 1.22 1.21 3khjG1 LYS 4 H -0.00 0.19 0.09 -0.55 8.42 8.15 3khjG1 LYS 4 HA 0.00 0.08 0.48 -0.75 4.32 4.12 3khjG1 LYS 4 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.93 3khjG1 LYS 4 HB3 -0.00 -0.02 0.05 -0.04 1.79 1.77 3khjG1 LYS 4 HG2 -0.00 0.00 0.04 -0.04 1.46 1.47 3khjG1 LYS 4 HG3 -0.00 0.01 0.04 -0.04 1.46 1.47 3khjG1 LYS 4 HD2 -0.00 0.00 0.03 -0.04 1.69 1.68 3khjG1 LYS 4 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3khjG1 LYS 4 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 3khjG1 LYS 4 HE3 -0.00 -0.00 0.01 -0.04 2.99 2.95 3khjG1 ASN 5 H -0.00 0.12 -0.21 -0.55 8.53 7.89 3khjG1 ASN 5 HA -0.00 0.05 0.67 -0.75 4.76 4.73 3khjG1 ASN 5 HB2 -0.00 -0.00 0.09 -0.04 2.88 2.93 3khjG1 ASN 5 HB3 -0.00 0.04 0.12 -0.04 2.79 2.91 3khjG1 ASN 5 HD21 -0.00 -0.00 -0.07 -0.04 7.03 6.91 3khjG1 ASN 5 HD22 -0.00 0.02 -0.02 -0.04 7.74 7.70 3khjG1 ILE 6 H -0.00 0.18 0.16 -0.55 8.25 8.04 3khjG1 ILE 6 HA -0.00 0.22 0.62 -0.75 4.18 4.27 3khjG1 ILE 6 HB -0.00 -0.02 0.17 -0.04 1.89 2.00 3khjG1 ILE 6 HG12 -0.00 0.03 0.08 -0.04 1.49 1.56 3khjG1 ILE 6 HG13 -0.00 0.03 -0.16 -0.04 1.21 1.04 3khjG1 ILE 6 HG23 0.00 0.05 -0.03 -0.04 0.93 0.91 3khjG1 ILE 6 HD13 -0.00 -0.02 -0.00 -0.04 0.88 0.81 3khjG1 GLY 7 H -0.00 0.02 -0.47 -0.55 8.43 7.43 3khjG1 GLY 7 HA2 -0.00 0.03 0.20 -0.51 4.01 3.73 3khjG1 GLY 7 HA3 -0.00 0.23 0.81 -0.51 4.01 4.54 3khjG1 LYS 8 H 0.00 0.19 0.13 -0.55 8.42 8.18 3khjG1 LYS 8 HA -0.00 0.10 0.75 -0.75 4.32 4.41 3khjG1 LYS 8 HB2 0.00 -0.00 0.04 -0.04 1.87 1.87 3khjG1 LYS 8 HB3 0.01 0.02 0.09 -0.04 1.79 1.87 3khjG1 LYS 8 HG2 0.01 -0.01 -0.06 -0.04 1.46 1.35 3khjG1 LYS 8 HG3 -0.00 0.10 -0.16 -0.04 1.46 1.36 3khjG1 LYS 8 HD2 -0.00 0.00 0.06 -0.04 1.69 1.71 3khjG1 LYS 8 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.63 3khjG1 LYS 8 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3khjG1 LYS 8 HE3 -0.00 0.05 0.04 -0.04 2.99 3.03 3khjG1 GLY 9 H -0.01 0.15 0.17 -0.55 8.43 8.20 3khjG1 GLY 9 HA2 -0.03 0.16 0.77 -0.51 4.01 4.40 3khjG1 GLY 9 HA3 -0.03 0.02 0.29 -0.51 4.01 3.78 3khjG1 LEU 10 H -0.06 0.16 0.16 -0.55 8.37 8.08 3khjG1 LEU 10 HA -0.06 0.16 0.90 -0.75 4.35 4.60 3khjG1 LEU 10 HB2 -0.07 0.01 0.04 -0.04 1.64 1.57 3khjG1 LEU 10 HB3 -0.14 0.08 -0.10 -0.04 1.64 1.43 3khjG1 LEU 10 HG -0.04 0.01 -0.11 -0.04 1.64 1.47 3khjG1 LEU 10 HD13 -0.00 0.04 -0.30 -0.04 0.93 0.62 3khjG1 LEU 10 HD23 0.04 0.03 -0.12 -0.04 0.89 0.80 3khjG1 THR 11 H -0.07 0.17 0.14 -0.55 8.28 7.97 3khjG1 THR 11 HA -0.23 0.02 0.81 -0.75 4.39 4.23 3khjG1 THR 11 HB -0.04 -0.12 0.25 -0.04 4.32 4.37 3khjG1 THR 11 HG23 -0.05 0.02 -0.00 -0.04 1.22 1.15 3khjG1 PHE 12 H -0.09 0.14 0.19 -0.55 8.34 8.02 3khjG1 PHE 12 HA -0.05 0.18 0.46 -0.75 4.62 4.46 3khjG1 PHE 12 HB2 0.00 -0.04 0.19 -0.04 3.15 3.26 3khjG1 PHE 12 HB3 0.01 0.05 0.03 -0.04 3.06 3.10 3khjG1 PHE 12 HD2 -0.02 0.04 0.06 -0.04 7.28 7.32 3khjG1 PHE 12 HE2 -0.01 0.09 -0.04 -0.04 7.38 7.37 3khjG1 PHE 12 HZ -0.01 0.09 -0.10 -0.04 7.32 7.26 3khjG1 GLU 13 H 0.12 0.01 -0.03 -0.55 8.60 8.16 3khjG1 GLU 13 HA 0.07 0.19 0.44 -0.75 4.29 4.23 3khjG1 GLU 13 HB2 0.06 -0.10 0.08 -0.04 2.09 2.10 3khjG1 GLU 13 HB3 0.04 0.06 0.02 -0.04 1.99 2.07 3khjG1 GLU 13 HG2 0.07 0.03 0.02 -0.04 2.34 2.43 3khjG1 GLU 13 HG3 0.07 0.08 0.04 -0.04 2.34 2.48 3khjG1 ASP 14 H -0.00 0.03 -0.69 -0.55 8.40 7.18 3khjG1 ASP 14 HA -0.00 0.14 0.49 -0.75 4.63 4.51 3khjG1 ASP 14 HB2 -0.06 0.16 0.09 -0.04 2.71 2.85 3khjG1 ASP 14 HB3 -0.03 0.06 0.05 -0.04 2.70 2.74 3khjG1 ILE 15 H -0.04 0.27 -0.19 -0.55 8.25 7.75 3khjG1 ILE 15 HA 0.01 0.27 1.09 -0.75 4.18 4.80 3khjG1 ILE 15 HB -0.09 0.05 -0.08 -0.04 1.89 1.73 3khjG1 ILE 15 HG12 -0.13 0.00 -0.44 -0.04 1.49 0.88 3khjG1 ILE 15 HG13 -0.70 0.02 -0.19 -0.04 1.21 0.30 3khjG1 ILE 15 HG23 -0.31 -0.02 -0.29 -0.04 0.93 0.28 3khjG1 ILE 15 HD13 -0.14 0.02 -0.03 -0.04 0.88 0.69 3khjG1 LEU 16 H 0.07 0.51 0.27 -0.55 8.37 8.67 3khjG1 LEU 16 HA 0.01 0.08 0.69 -0.75 4.35 4.39 3khjG1 LEU 16 HB2 0.02 -0.02 0.04 -0.04 1.64 1.64 3khjG1 LEU 16 HB3 -0.01 0.10 -0.02 -0.04 1.64 1.67 3khjG1 LEU 16 HG 0.00 0.07 -0.35 -0.04 1.64 1.32 3khjG1 LEU 16 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.78 3khjG1 LEU 16 HD23 -0.03 -0.01 0.04 -0.04 0.89 0.86 3khjG1 LEU 17 H 0.02 0.08 0.10 -0.55 8.37 8.03 3khjG1 LEU 17 HA 0.12 0.14 0.57 -0.75 4.35 4.43 3khjG1 LEU 17 HB2 0.02 -0.06 0.07 -0.04 1.64 1.63 3khjG1 LEU 17 HB3 0.07 0.17 -0.02 -0.04 1.64 1.81 3khjG1 LEU 17 HG 0.06 -0.14 -0.05 -0.04 1.64 1.48 3khjG1 LEU 17 HD13 0.06 0.00 -0.22 -0.04 0.93 0.73 3khjG1 LEU 17 HD23 0.14 0.03 -0.13 -0.04 0.89 0.89 3khjG1 VAL 18 H 0.08 0.72 0.40 -0.55 8.24 8.88 3khjG1 VAL 18 HA 0.02 0.09 0.69 -0.75 4.13 4.18 3khjG1 VAL 18 HB 0.04 0.02 0.02 -0.04 2.12 2.16 3khjG1 VAL 18 HG13 0.03 0.04 -0.09 -0.04 0.97 0.90 3khjG1 VAL 18 HG23 0.04 -0.03 -0.14 -0.04 0.95 0.78 3khjG1 PRO 19 HA 0.10 0.03 0.21 -0.51 4.44 4.27 3khjG1 PRO 19 HB2 0.11 -0.01 -0.02 -0.04 2.28 2.32 3khjG1 PRO 19 HB3 0.22 0.07 0.09 -0.04 2.02 2.36 3khjG1 PRO 19 HG2 0.06 -0.03 0.07 -0.04 2.03 2.09 3khjG1 PRO 19 HG3 -0.01 -0.00 0.06 -0.04 2.03 2.04 3khjG1 PRO 19 HD2 0.03 0.04 0.19 -0.04 3.68 3.90 3khjG1 PRO 19 HD3 -0.00 0.20 0.31 -0.04 3.65 4.11 3khjG1 ASN 20 H 0.08 0.32 0.32 -0.55 8.53 8.70 3khjG1 ASN 20 HA 0.08 0.09 0.84 -0.75 4.76 5.01 3khjG1 ASN 20 HB2 0.06 0.30 -0.02 -0.04 2.88 3.18 3khjG1 ASN 20 HB3 0.08 -0.16 0.16 -0.04 2.79 2.83 3khjG1 ASN 20 HD21 0.06 0.16 0.20 -0.04 7.03 7.42 3khjG1 ASN 20 HD22 0.06 0.35 0.22 -0.04 7.74 8.33 3khjG1 TYR 21 H 0.18 0.08 0.11 -0.55 8.29 8.11 3khjG1 TYR 21 HA 0.01 -0.01 0.56 -0.75 4.56 4.37 3khjG1 TYR 21 HB2 0.01 -0.04 0.13 -0.04 3.06 3.12 3khjG1 TYR 21 HB3 0.01 0.00 0.17 -0.04 2.98 3.12 3khjG1 TYR 21 HD2 0.00 -0.02 -0.02 -0.04 7.15 7.08 3khjG1 TYR 21 HE2 -0.00 -0.04 -0.04 -0.04 6.85 6.72 3khjG1 SER 22 H -0.27 0.10 0.25 -0.55 8.46 7.99 3khjG1 SER 22 HA -0.20 0.13 0.86 -0.75 4.49 4.53 3khjG1 SER 22 HB2 -0.10 0.21 0.04 -0.04 3.95 4.06 3khjG1 SER 22 HB3 -0.16 -0.12 0.11 -0.04 3.93 3.71 3khjG1 GLU 23 H -0.18 -0.00 0.23 -0.55 8.60 8.10 3khjG1 GLU 23 HA -0.21 0.16 0.76 -0.75 4.29 4.25 3khjG1 GLU 23 HB2 -0.10 0.01 0.06 -0.04 2.09 2.02 3khjG1 GLU 23 HB3 -0.07 -0.04 0.02 -0.04 1.99 1.86 3khjG1 GLU 23 HG2 -0.13 0.01 0.02 -0.04 2.34 2.20 3khjG1 GLU 23 HG3 -0.40 0.04 -0.35 -0.04 2.34 1.58 3khjG1 VAL 24 H -0.10 -0.04 0.13 -0.55 8.24 7.69 3khjG1 VAL 24 HA -0.06 0.09 0.67 -0.75 4.13 4.07 3khjG1 VAL 24 HB -0.05 0.20 -0.08 -0.04 2.12 2.14 3khjG1 VAL 24 HG13 -0.04 -0.03 -0.01 -0.04 0.97 0.85 3khjG1 VAL 24 HG23 -0.06 -0.00 -0.32 -0.04 0.95 0.54 3khjG1 LEU 25 H -0.05 0.13 0.16 -0.55 8.37 8.07 3khjG1 LEU 25 HA -0.08 0.23 0.76 -0.75 4.35 4.50 3khjG1 LEU 25 HB2 -0.05 0.01 0.14 -0.04 1.64 1.70 3khjG1 LEU 25 HB3 -0.05 -0.17 0.02 -0.04 1.64 1.40 3khjG1 LEU 25 HG -0.04 -0.03 0.02 -0.04 1.64 1.54 3khjG1 LEU 25 HD13 -0.07 0.02 0.01 -0.04 0.93 0.84 3khjG1 LEU 25 HD23 -0.05 0.02 -0.08 -0.04 0.89 0.74 3khjG1 PRO 26 HA -0.05 0.23 0.30 -0.51 4.44 4.40 3khjG1 PRO 26 HB2 -0.06 -0.03 -0.11 -0.04 2.28 2.04 3khjG1 PRO 26 HB3 -0.05 0.02 -0.44 -0.04 2.02 1.51 3khjG1 PRO 26 HG2 -0.11 0.01 0.05 -0.04 2.03 1.93 3khjG1 PRO 26 HG3 -0.11 0.06 0.11 -0.04 2.03 2.04 3khjG1 PRO 26 HD2 -0.08 0.03 0.18 -0.04 3.68 3.77 3khjG1 PRO 26 HD3 -0.11 0.27 0.23 -0.04 3.65 4.00 3khjG1 ARG 27 H -0.05 0.05 -0.33 -0.55 8.46 7.58 3khjG1 ARG 27 HA -0.04 0.04 0.32 -0.75 4.34 3.92 3khjG1 ARG 27 HB2 -0.03 -0.04 0.05 -0.04 1.90 1.84 3khjG1 ARG 27 HB3 -0.03 0.02 -0.05 -0.04 1.80 1.71 3khjG1 ARG 27 HG2 -0.01 0.03 -0.01 -0.04 1.67 1.64 3khjG1 ARG 27 HG3 -0.01 -0.02 0.05 -0.04 1.67 1.64 3khjG1 ARG 27 HD2 -0.01 -0.01 -0.01 -0.04 3.22 3.16 3khjG1 ARG 27 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14 3khjG1 GLU 28 H -0.04 0.34 -0.49 -0.55 8.60 7.87 3khjG1 GLU 28 HA -0.03 0.16 0.85 -0.75 4.29 4.52 3khjG1 VAL 29 H -0.03 0.27 0.06 -0.55 8.24 7.99 3khjG1 VAL 29 HA -0.03 0.09 0.69 -0.75 4.13 4.12 3khjG1 VAL 29 HB -0.04 0.14 0.02 -0.04 2.12 2.20 3khjG1 VAL 29 HG13 -0.04 0.04 -0.16 -0.04 0.97 0.77 3khjG1 VAL 29 HG23 -0.03 -0.00 -0.14 -0.04 0.95 0.74 3khjG1 SER 30 H -0.04 0.52 0.32 -0.55 8.46 8.71 3khjG1 SER 30 HA -0.03 0.03 0.76 -0.75 4.49 4.49 3khjG1 SER 30 HB2 -0.04 -0.02 0.14 -0.04 3.95 4.00 3khjG1 SER 30 HB3 -0.05 0.08 0.28 -0.04 3.93 4.20 3khjG1 LEU 31 H -0.03 0.19 0.27 -0.55 8.37 8.26 3khjG1 LEU 31 HA -0.04 0.13 0.82 -0.75 4.35 4.50 3khjG1 LEU 31 HB2 -0.02 0.13 0.19 -0.04 1.64 1.90 3khjG1 LEU 31 HB3 -0.02 -0.10 0.23 -0.04 1.64 1.71 3khjG1 LEU 31 HG -0.03 0.10 -0.16 -0.04 1.64 1.50 3khjG1 LEU 31 HD13 -0.03 -0.02 0.00 -0.04 0.93 0.84 3khjG1 LEU 31 HD23 -0.03 -0.00 -0.14 -0.04 0.89 0.68 3khjG1 GLU 32 H -0.04 -0.10 -0.03 -0.55 8.60 7.89 3khjG1 GLU 32 HA -0.02 0.27 0.52 -0.75 4.29 4.31 3khjG1 GLU 32 HB2 -0.04 -0.11 0.10 -0.04 2.09 2.01 3khjG1 GLU 32 HB3 -0.02 0.04 0.02 -0.04 1.99 1.98 3khjG1 GLU 32 HG2 -0.01 0.08 0.12 -0.04 2.34 2.48 3khjG1 GLU 32 HG3 -0.02 -0.08 0.16 -0.04 2.34 2.36 3khjG1 THR 33 H -0.01 0.51 0.27 -0.55 8.28 8.50 3khjG1 THR 33 HA -0.04 0.07 0.69 -0.75 4.39 4.36 3khjG1 THR 33 HB -0.02 0.07 -0.22 -0.04 4.32 4.11 3khjG1 THR 33 HG23 0.02 -0.01 -0.31 -0.04 1.22 0.88 3khjG1 LYS 34 H 0.03 0.17 0.10 -0.55 8.42 8.16 3khjG1 LYS 34 HA 0.03 0.08 0.88 -0.75 4.32 4.54 3khjG1 LYS 34 HB2 0.08 -0.06 0.11 -0.04 1.87 1.96 3khjG1 LYS 34 HB3 0.06 0.35 -0.02 -0.04 1.79 2.14 3khjG1 LYS 34 HG2 0.02 0.02 -0.11 -0.04 1.46 1.36 3khjG1 LYS 34 HG3 0.02 -0.13 -0.07 -0.04 1.46 1.24 3khjG1 LYS 34 HD2 0.06 -0.03 -0.01 -0.04 1.69 1.67 3khjG1 LYS 34 HD3 0.05 0.21 -0.02 -0.04 1.68 1.88 3khjG1 LYS 34 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 3khjG1 LYS 34 HE3 0.02 -0.10 -0.04 -0.04 2.99 2.83 3khjG1 LEU 35 H 0.03 0.26 0.18 -0.55 8.37 8.29 3khjG1 LEU 35 HA 0.04 0.06 0.49 -0.75 4.35 4.19 3khjG1 LEU 35 HB2 0.03 0.01 -0.16 -0.04 1.64 1.47 3khjG1 LEU 35 HB3 0.02 0.01 -0.15 -0.04 1.64 1.48 3khjG1 LEU 35 HG 0.02 -0.01 -0.41 -0.04 1.64 1.20 3khjG1 LEU 35 HD13 0.03 -0.01 -0.20 -0.04 0.93 0.70 3khjG1 LEU 35 HD23 0.02 -0.01 -0.24 -0.04 0.89 0.61 3khjG1 THR 36 H 0.03 0.35 0.03 -0.55 8.28 8.14 3khjG1 THR 36 HA 0.03 0.35 0.75 -0.75 4.39 4.77 3khjG1 THR 36 HB 0.02 -0.13 0.13 -0.04 4.32 4.30 3khjG1 THR 36 HG23 0.02 0.00 -0.34 -0.04 1.22 0.85 3khjG1 LYS 37 H 0.02 0.07 0.20 -0.55 8.42 8.16 3khjG1 LYS 37 HA 0.04 0.25 0.52 -0.75 4.32 4.38 3khjG1 LYS 37 HB2 0.02 0.03 0.19 -0.04 1.87 2.07 3khjG1 LYS 37 HB3 0.01 -0.10 0.09 -0.04 1.79 1.76 3khjG1 LYS 37 HG2 0.02 0.00 -0.02 -0.04 1.46 1.42 3khjG1 LYS 37 HG3 0.03 0.03 0.04 -0.04 1.46 1.53 3khjG1 LYS 37 HD2 -0.00 0.03 -0.01 -0.04 1.69 1.67 3khjG1 LYS 37 HD3 0.00 -0.03 -0.03 -0.04 1.68 1.58 3khjG1 LYS 37 HE2 0.02 -0.01 -0.02 -0.04 2.99 2.94 3khjG1 LYS 37 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3khjG1 ASN 38 H 0.02 -0.17 -0.13 -0.55 8.53 7.70 3khjG1 ASN 38 HA 0.02 0.28 0.95 -0.75 4.76 5.26 3khjG1 ASN 38 HB2 0.01 -0.08 0.08 -0.04 2.88 2.84 3khjG1 ASN 38 HB3 0.01 0.03 -0.01 -0.04 2.79 2.78 3khjG1 ASN 38 HD21 0.01 0.04 -0.07 -0.04 7.03 6.97 3khjG1 ASN 38 HD22 0.01 -0.03 -0.02 -0.04 7.74 7.65 3khjG1 VAL 39 H 0.02 -0.09 0.07 -0.55 8.24 7.68 3khjG1 VAL 39 HA 0.01 0.17 0.55 -0.75 4.13 4.11 3khjG1 VAL 39 HB 0.01 0.00 0.10 -0.04 2.12 2.19 3khjG1 VAL 39 HG13 0.02 -0.03 -0.17 -0.04 0.97 0.74 3khjG1 VAL 39 HG23 0.01 0.04 0.07 -0.04 0.95 1.02 3khjG1 SER 40 H 0.01 0.23 0.24 -0.55 8.46 8.40 3khjG1 SER 40 HA 0.02 -0.04 1.04 -0.75 4.49 4.74 3khjG1 SER 40 HB2 0.00 0.11 0.06 -0.04 3.95 4.09 3khjG1 SER 40 HB3 0.01 0.05 -0.15 -0.04 3.93 3.80 3khjG1 LEU 41 H 0.01 0.73 0.36 -0.55 8.37 8.92 3khjG1 LEU 41 HA 0.01 0.19 0.98 -0.75 4.35 4.78 3khjG1 LEU 41 HB2 0.01 -0.01 -0.06 -0.04 1.64 1.55 3khjG1 LEU 41 HB3 0.01 0.17 0.23 -0.04 1.64 2.01 3khjG1 LEU 41 HG 0.02 -0.16 -0.40 -0.04 1.64 1.05 3khjG1 LEU 41 HD13 0.02 -0.01 -0.15 -0.04 0.93 0.75 3khjG1 LEU 41 HD23 0.01 0.03 -0.17 -0.04 0.89 0.72 3khjG1 LYS 42 H 0.00 0.47 0.35 -0.55 8.42 8.69 3khjG1 LYS 42 HA -0.01 0.03 0.68 -0.75 4.32 4.27 3khjG1 LYS 42 HB2 0.00 0.01 0.27 -0.04 1.87 2.11 3khjG1 LYS 42 HB3 -0.00 -0.02 0.06 -0.04 1.79 1.78 3khjG1 ILE 43 H 0.00 0.29 0.00 -0.55 8.25 8.00 3khjG1 ILE 43 HA -0.01 0.33 0.74 -0.75 4.18 4.49 3khjG1 ILE 43 HB -0.00 -0.05 0.00 -0.04 1.89 1.79 3khjG1 ILE 43 HG12 0.00 0.05 -0.16 -0.04 1.49 1.35 3khjG1 ILE 43 HG13 0.01 -0.10 -0.18 -0.04 1.21 0.90 3khjG1 ILE 43 HG23 -0.01 0.00 -0.10 -0.04 0.93 0.78 3khjG1 ILE 43 HD13 0.01 -0.03 -0.10 -0.04 0.88 0.72 3khjG1 PRO 44 HA 0.02 0.16 0.42 -0.51 4.44 4.54 3khjG1 PRO 44 HB2 0.04 -0.17 0.24 -0.04 2.28 2.35 3khjG1 PRO 44 HB3 0.03 0.28 0.12 -0.04 2.02 2.40 3khjG1 PRO 44 HG2 0.01 -0.09 -0.01 -0.04 2.03 1.90 3khjG1 PRO 44 HG3 0.01 0.13 0.04 -0.04 2.03 2.16 3khjG1 PRO 44 HD2 -0.00 -0.02 0.05 -0.04 3.68 3.67 3khjG1 PRO 44 HD3 -0.01 0.29 0.22 -0.04 3.65 4.11 3khjG1 LEU 45 H 0.01 0.30 -0.58 -0.55 8.37 7.56 3khjG1 LEU 45 HA 0.01 0.21 0.97 -0.75 4.35 4.79 3khjG1 LEU 45 HB2 0.00 0.02 -0.03 -0.04 1.64 1.59 3khjG1 LEU 45 HB3 0.00 -0.05 -0.11 -0.04 1.64 1.44 3khjG1 LEU 45 HG -0.00 0.03 -0.28 -0.04 1.64 1.34 3khjG1 LEU 45 HD13 -0.00 -0.01 -0.11 -0.04 0.93 0.77 3khjG1 LEU 45 HD23 -0.01 -0.00 -0.08 -0.04 0.89 0.75 3khjG1 ILE 46 H 0.01 0.42 0.31 -0.55 8.25 8.45 3khjG1 ILE 46 HA 0.01 0.28 0.92 -0.75 4.18 4.63 3khjG1 ILE 46 HB 0.02 -0.09 -0.08 -0.04 1.89 1.70 3khjG1 ILE 46 HG12 0.02 0.05 -0.24 -0.04 1.49 1.27 3khjG1 ILE 46 HG13 0.02 -0.04 -0.73 -0.04 1.21 0.42 3khjG1 ILE 46 HG23 0.02 0.02 -0.29 -0.04 0.93 0.64 3khjG1 ILE 46 HD13 0.03 -0.01 -0.37 -0.04 0.88 0.48 3khjG1 SER 47 H 0.01 0.44 0.24 -0.55 8.46 8.60 3khjG1 SER 47 HA 0.00 0.16 0.85 -0.75 4.49 4.76 3khjG1 SER 47 HB2 0.01 0.02 0.00 -0.04 3.95 3.94 3khjG1 SER 47 HB3 0.01 -0.00 0.03 -0.04 3.93 3.92 3khjG1 SER 48 H 0.00 0.35 0.23 -0.55 8.46 8.50 3khjG1 SER 48 HA 0.01 0.08 0.13 -0.75 4.49 3.96 3khjG1 SER 48 HB2 -0.00 -0.04 0.05 -0.04 3.95 3.92 3khjG1 SER 48 HB3 0.00 -0.05 -0.06 -0.04 3.93 3.78 3khjG1 ALA 49 H 0.02 0.12 -0.01 -0.55 8.40 7.98 3khjG1 ALA 49 HA 0.06 0.43 0.57 -0.75 4.34 4.64 3khjG1 ALA 49 HB3 0.04 -0.01 -0.01 -0.04 1.41 1.39 3khjG1 MET 50 H 0.00 0.24 -0.64 -0.55 8.47 7.52 3khjG1 MET 50 HA -0.05 0.19 0.82 -0.75 4.52 4.72 3khjG1 MET 50 HB2 -0.05 -0.01 -0.01 -0.04 2.15 2.04 3khjG1 MET 50 HB3 -0.09 -0.01 0.01 -0.04 2.03 1.90 3khjG1 MET 50 HG2 -0.03 0.09 -0.08 -0.04 2.63 2.57 3khjG1 MET 50 HG3 -0.01 -0.09 -0.24 -0.04 2.56 2.18 3khjG1 MET 50 HE3 -0.04 0.03 -0.05 -0.04 2.10 2.00 3khjG1 ASP 51 H -0.23 0.20 0.12 -0.55 8.40 7.95 3khjG1 ASP 51 HA -1.31 0.13 0.37 -0.75 4.63 3.07 3khjG1 ASP 51 HB2 -0.45 0.09 0.06 -0.04 2.71 2.38 3khjG1 ASP 51 HB3 -0.47 -0.05 0.09 -0.04 2.70 2.22 3khjG1 THR 52 H -0.22 -0.09 -0.52 -0.55 8.28 6.91 3khjG1 THR 52 HA -0.26 0.26 0.57 -0.75 4.39 4.21 3khjG1 THR 52 HB -0.47 -0.01 -0.07 -0.04 4.32 3.72 3khjG1 THR 52 HG23 -0.12 -0.04 -0.14 -0.04 1.22 0.88 3khjG1 VAL 53 H -0.08 0.24 -0.28 -0.55 8.24 7.56 3khjG1 VAL 53 HA 0.01 0.35 0.98 -0.75 4.13 4.71 3khjG1 VAL 53 HB -0.02 -0.04 -0.21 -0.04 2.12 1.81 3khjG1 VAL 53 HG13 -0.02 -0.00 0.04 -0.04 0.97 0.95 3khjG1 VAL 53 HG23 -0.00 0.01 -0.11 -0.04 0.95 0.80 3khjG1 THR 54 H 0.01 0.35 0.13 -0.55 8.28 8.22 3khjG1 THR 54 HA 0.03 0.10 0.92 -0.75 4.39 4.68 3khjG1 THR 54 HB 0.08 0.09 0.19 -0.04 4.32 4.63 3khjG1 THR 54 HG23 0.04 -0.05 -0.28 -0.04 1.22 0.89 3khjG1 GLU 55 H 0.01 0.14 0.11 -0.55 8.60 8.32 3khjG1 GLU 55 HA 0.11 0.22 0.76 -0.75 4.29 4.63 3khjG1 GLU 55 HB2 0.01 0.14 0.03 -0.04 2.09 2.23 3khjG1 GLU 55 HB3 -0.15 -0.16 0.19 -0.04 1.99 1.84 3khjG1 GLU 55 HG2 0.03 0.06 0.08 -0.04 2.34 2.46 3khjG1 GLU 55 HG3 0.16 -0.05 0.15 -0.04 2.34 2.55 3khjG1 HIS 56 H -0.04 0.20 0.17 -0.55 8.41 8.19 3khjG1 HIS 56 HA 0.01 0.20 0.71 -0.75 4.63 4.80 3khjG1 HIS 56 HB2 0.01 0.09 0.01 -0.04 3.26 3.33 3khjG1 HIS 56 HB3 0.01 0.05 0.13 -0.04 3.20 3.34 3khjG1 HIS 56 HD2 0.01 0.06 -0.15 -0.04 6.97 6.84 3khjG1 HIS 56 HE1 0.02 0.04 0.03 -0.04 7.75 7.79 3khjG1 LEU 57 H -0.62 0.12 0.06 -0.55 8.37 7.39 3khjG1 LEU 57 HA -0.06 0.12 0.44 -0.75 4.35 4.10 3khjG1 MET 58 H -0.07 0.01 -0.36 -0.55 8.47 7.50 3khjG1 MET 58 HA -0.01 0.05 0.51 -0.75 4.52 4.32 3khjG1 MET 58 HB2 -0.01 0.23 -0.01 -0.04 2.15 2.32 3khjG1 MET 58 HB3 0.00 -0.10 0.12 -0.04 2.03 2.01 3khjG1 MET 58 HG2 0.01 0.14 -0.14 -0.04 2.63 2.60 3khjG1 MET 58 HG3 0.01 -0.06 -0.27 -0.04 2.56 2.20 3khjG1 MET 58 HE3 -0.00 0.01 -0.09 -0.04 2.10 1.98 3khjG1 ALA 59 H 0.01 0.32 -0.23 -0.55 8.40 7.96 3khjG1 ALA 59 HA 0.02 -0.05 0.39 -0.75 4.34 3.94 3khjG1 ALA 59 HB3 0.04 0.05 0.09 -0.04 1.41 1.55 3khjG1 VAL 60 H 0.03 0.54 -0.19 -0.55 8.24 8.07 3khjG1 VAL 60 HA 0.03 0.11 0.53 -0.75 4.13 4.05 3khjG1 VAL 60 HB 0.03 0.01 0.09 -0.04 2.12 2.22 3khjG1 VAL 60 HG13 0.03 0.00 -0.13 -0.04 0.97 0.83 3khjG1 VAL 60 HG23 0.06 0.04 0.03 -0.04 0.95 1.04 3khjG1 GLY 61 H 0.01 0.29 -0.36 -0.55 8.43 7.82 3khjG1 GLY 61 HA2 0.01 0.04 0.37 -0.51 4.01 3.92 3khjG1 GLY 61 HA3 0.00 0.01 0.29 -0.51 4.01 3.80 3khjG1 MET 62 H 0.01 0.66 -0.18 -0.55 8.47 8.41 3khjG1 MET 62 HA 0.01 0.00 0.33 -0.75 4.52 4.10 3khjG1 MET 62 HB2 0.01 0.08 -0.13 -0.04 2.15 2.07 3khjG1 MET 62 HB3 0.01 -0.05 -0.37 -0.04 2.03 1.58 3khjG1 MET 62 HG2 0.01 0.12 -0.07 -0.04 2.63 2.64 3khjG1 MET 62 HG3 0.01 -0.07 -0.16 -0.04 2.56 2.30 3khjG1 MET 62 HE3 0.01 -0.01 -0.24 -0.04 2.10 1.82 3khjG1 ALA 63 H 0.01 0.44 -0.30 -0.55 8.40 8.01 3khjG1 ALA 63 HA 0.01 0.32 0.42 -0.75 4.34 4.34 3khjG1 ALA 63 HB3 0.01 0.02 0.18 -0.04 1.41 1.58 3khjG1 ARG 64 H 0.01 0.42 -0.32 -0.55 8.46 8.02 3khjG1 ARG 64 HA 0.01 0.09 0.47 -0.75 4.34 4.15 3khjG1 ARG 64 HB2 0.01 0.24 0.13 -0.04 1.90 2.24 3khjG1 ARG 64 HB3 0.01 -0.01 0.02 -0.04 1.80 1.79 3khjG1 ARG 64 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 3khjG1 ARG 64 HG3 0.01 0.03 0.09 -0.04 1.67 1.76 3khjG1 ARG 64 HD2 0.01 -0.02 0.00 -0.04 3.22 3.17 3khjG1 ARG 64 HD3 0.01 0.04 -0.03 -0.04 3.22 3.20 3khjG1 LEU 65 H 0.01 0.22 -0.68 -0.55 8.37 7.37 3khjG1 LEU 65 HA 0.02 0.19 0.84 -0.75 4.35 4.64 3khjG1 LEU 65 HB2 0.02 0.05 0.06 -0.04 1.64 1.72 3khjG1 LEU 65 HB3 0.02 -0.07 0.12 -0.04 1.64 1.68 3khjG1 LEU 65 HG 0.02 0.09 -0.20 -0.04 1.64 1.51 3khjG1 LEU 65 HD13 0.02 -0.06 -0.09 -0.04 0.93 0.76 3khjG1 LEU 65 HD23 0.03 -0.00 -0.02 -0.04 0.89 0.86 3khjG1 GLY 66 H 0.01 0.35 -0.18 -0.55 8.43 8.07 3khjG1 GLY 66 HA2 0.01 0.06 0.40 -0.51 4.01 3.97 3khjG1 GLY 66 HA3 0.01 0.09 0.76 -0.51 4.01 4.35 3khjG1 GLY 67 H 0.01 0.33 -0.07 -0.55 8.43 8.15 3khjG1 GLY 67 HA2 0.01 0.20 0.73 -0.51 4.01 4.44 3khjG1 GLY 67 HA3 0.01 -0.03 0.34 -0.51 4.01 3.82 3khjG1 ILE 68 H 0.01 0.37 0.21 -0.55 8.25 8.29 3khjG1 ILE 68 HA 0.01 0.21 0.61 -0.75 4.18 4.25 3khjG1 ILE 68 HB 0.01 0.11 -0.28 -0.04 1.89 1.69 3khjG1 ILE 68 HG12 0.02 -0.02 -0.36 -0.04 1.49 1.09 3khjG1 ILE 68 HG13 0.01 0.16 -0.23 -0.04 1.21 1.11 3khjG1 ILE 68 HG23 0.02 -0.01 -0.21 -0.04 0.93 0.68 3khjG1 ILE 68 HD13 0.01 0.02 -0.32 -0.04 0.88 0.56 3khjG1 GLY 69 H 0.02 0.37 0.15 -0.55 8.43 8.42 3khjG1 GLY 69 HA2 0.02 0.08 0.89 -0.51 4.01 4.50 3khjG1 GLY 69 HA3 0.02 -0.02 0.28 -0.51 4.01 3.78 3khjG1 ILE 70 H 0.02 0.37 0.01 -0.55 8.25 8.10 3khjG1 ILE 70 HA 0.02 0.14 0.66 -0.75 4.18 4.25 3khjG1 ILE 70 HB 0.02 0.07 -0.11 -0.04 1.89 1.84 3khjG1 ILE 70 HG12 0.02 0.00 -0.24 -0.04 1.49 1.23 3khjG1 ILE 70 HG13 0.02 -0.07 -0.20 -0.04 1.21 0.91 3khjG1 ILE 70 HG23 0.02 -0.04 -0.49 -0.04 0.93 0.38 3khjG1 ILE 70 HD13 0.02 -0.02 -0.44 -0.04 0.88 0.40 3khjG1 ILE 71 H 0.01 0.67 0.10 -0.55 8.25 8.49 3khjG1 ILE 71 HA 0.04 0.12 0.43 -0.75 4.18 4.01 3khjG1 ILE 71 HB -0.04 -0.04 0.16 -0.04 1.89 1.93 3khjG1 ILE 71 HG12 0.01 0.29 0.16 -0.04 1.49 1.90 3khjG1 ILE 71 HG13 -0.00 -0.02 -0.08 -0.04 1.21 1.06 3khjG1 ILE 71 HG23 -0.12 0.04 -0.04 -0.04 0.93 0.77 3khjG1 ILE 71 HD13 0.04 -0.05 -0.25 -0.04 0.88 0.58 3khjG1 HIS 72 H 0.13 0.24 0.16 -0.55 8.41 8.39 3khjG1 HIS 72 HA 0.00 0.08 0.40 -0.75 4.63 4.36 3khjG1 HIS 72 HB2 -0.01 -0.07 -0.06 -0.04 3.26 3.09 3khjG1 HIS 72 HB3 -0.01 0.03 -0.46 -0.04 3.20 2.72 3khjG1 HIS 72 HD2 0.01 0.46 0.13 -0.04 6.97 7.53 3khjG1 HIS 72 HE1 0.01 0.06 -0.14 -0.04 7.75 7.63 3khjG1 LYS 73 H 0.07 0.16 0.10 -0.55 8.42 8.20 3khjG1 LYS 73 HA -0.05 0.24 0.85 -0.75 4.32 4.60 3khjG1 LYS 73 HB2 0.01 -0.07 0.22 -0.04 1.87 1.99 3khjG1 LYS 73 HB3 -0.00 0.43 0.11 -0.04 1.79 2.29 3khjG1 LYS 73 HG2 0.02 -0.02 -0.40 -0.04 1.46 1.02 3khjG1 LYS 73 HG3 0.04 -0.06 -0.02 -0.04 1.46 1.38 3khjG1 LYS 73 HD2 0.03 0.00 -0.17 -0.04 1.69 1.51 3khjG1 LYS 73 HD3 0.02 -0.03 -0.00 -0.04 1.68 1.62 3khjG1 LYS 73 HE2 0.02 -0.03 -0.06 -0.04 2.99 2.87 3khjG1 LYS 73 HE3 0.01 0.02 -0.37 -0.04 2.99 2.61 3khjG1 ASN 74 H 0.32 0.10 -0.45 -0.55 8.53 7.96 3khjG1 ASN 74 HA 0.08 0.17 0.60 -0.75 4.76 4.85 3khjG1 ASN 74 HB2 0.15 -0.09 0.05 -0.04 2.88 2.94 3khjG1 ASN 74 HB3 0.21 0.04 0.05 -0.04 2.79 3.04 3khjG1 ASN 74 HD21 -0.03 0.05 0.03 -0.04 7.03 7.03 3khjG1 ASN 74 HD22 -0.07 -0.12 0.04 -0.04 7.74 7.55 3khjG1 MET 75 H 0.01 0.22 -0.52 -0.55 8.47 7.64 3khjG1 MET 75 HA 0.04 0.13 0.47 -0.75 4.52 4.40 3khjG1 MET 75 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 3khjG1 MET 75 HB3 0.07 0.12 0.09 -0.04 2.03 2.27 3khjG1 MET 75 HG2 0.04 0.04 -0.10 -0.04 2.63 2.56 3khjG1 MET 75 HG3 0.01 -0.12 -0.31 -0.04 2.56 2.09 3khjG1 MET 75 HE3 -0.34 0.00 -0.08 -0.04 2.10 1.64 3khjG1 ASP 76 H 0.01 0.14 0.13 -0.55 8.40 8.13 3khjG1 ASP 76 HA 0.00 0.12 0.34 -0.75 4.63 4.34 3khjG1 ASP 76 HB2 0.00 -0.03 0.14 -0.04 2.71 2.78 3khjG1 ASP 76 HB3 0.01 0.12 0.15 -0.04 2.70 2.93 3khjG1 MET 77 H -0.01 0.19 0.19 -0.55 8.47 8.29 3khjG1 MET 77 HA -0.02 0.11 0.40 -0.75 4.52 4.26 3khjG1 MET 77 HB2 -0.01 0.01 0.08 -0.04 2.15 2.19 3khjG1 MET 77 HB3 -0.01 0.08 0.06 -0.04 2.03 2.11 3khjG1 MET 77 HG2 -0.01 0.04 0.07 -0.04 2.63 2.70 3khjG1 MET 77 HG3 -0.01 -0.03 0.11 -0.04 2.56 2.60 3khjG1 MET 77 HE3 -0.00 0.01 0.02 -0.04 2.10 2.08 3khjG1 GLU 78 H -0.01 0.03 -0.33 -0.55 8.60 7.75 3khjG1 GLU 78 HA -0.01 0.13 0.43 -0.75 4.29 4.09 3khjG1 GLU 78 HB2 -0.00 -0.04 0.00 -0.04 2.09 2.01 3khjG1 GLU 78 HB3 -0.00 0.08 0.00 -0.04 1.99 2.03 3khjG1 GLU 78 HG2 -0.00 -0.11 0.02 -0.04 2.34 2.21 3khjG1 GLU 78 HG3 -0.00 0.03 0.01 -0.04 2.34 2.34 3khjG1 SER 79 H -0.01 0.27 -0.24 -0.55 8.46 7.93 3khjG1 SER 79 HA -0.01 0.14 0.54 -0.75 4.49 4.40 3khjG1 SER 79 HB2 -0.02 0.09 0.03 -0.04 3.95 4.01 3khjG1 SER 79 HB3 -0.00 0.01 -0.02 -0.04 3.93 3.87 3khjG1 GLN 80 H -0.04 0.37 -0.05 -0.55 8.47 8.20 3khjG1 GLN 80 HA -0.07 0.03 0.25 -0.75 4.36 3.82 3khjG1 GLN 80 HB2 -0.07 0.09 0.05 -0.04 2.15 2.17 3khjG1 GLN 80 HB3 -0.04 0.00 0.04 -0.04 2.02 1.98 3khjG1 GLN 80 HG2 -0.05 -0.03 -0.10 -0.04 2.40 2.18 3khjG1 GLN 80 HG3 -0.11 0.01 -0.01 -0.04 2.39 2.24 3khjG1 GLN 80 HE21 -0.03 0.23 -0.03 -0.04 6.97 7.09 3khjG1 GLN 80 HE22 -0.06 -0.00 -0.15 -0.04 7.69 7.44 3khjG1 VAL 81 H -0.02 0.39 -0.18 -0.55 8.24 7.87 3khjG1 VAL 81 HA -0.02 0.07 0.45 -0.75 4.13 3.88 3khjG1 VAL 81 HB -0.01 0.06 0.06 -0.04 2.12 2.19 3khjG1 VAL 81 HG13 -0.01 0.01 -0.08 -0.04 0.97 0.85 3khjG1 VAL 81 HG23 -0.01 0.00 -0.03 -0.04 0.95 0.87 3khjG1 ASN 82 H -0.02 0.26 -0.29 -0.55 8.53 7.92 3khjG1 ASN 82 HA -0.03 0.06 0.51 -0.75 4.76 4.55 3khjG1 ASN 82 HB2 -0.03 0.15 0.19 -0.04 2.88 3.16 3khjG1 ASN 82 HB3 -0.04 -0.05 0.03 -0.04 2.79 2.69 3khjG1 ASN 82 HD21 -0.01 -0.07 0.05 -0.04 7.03 6.96 3khjG1 ASN 82 HD22 -0.02 0.08 0.13 -0.04 7.74 7.89 3khjG1 GLU 83 H -0.03 0.41 -0.24 -0.55 8.60 8.20 3khjG1 GLU 83 HA -0.03 -0.00 0.49 -0.75 4.29 3.99 3khjG1 GLU 83 HB2 -0.02 0.18 0.12 -0.04 2.09 2.33 3khjG1 GLU 83 HB3 0.03 -0.07 -0.06 -0.04 1.99 1.86 3khjG1 GLU 83 HG2 -0.01 0.19 -0.03 -0.04 2.34 2.45 3khjG1 GLU 83 HG3 -0.00 -0.04 -0.08 -0.04 2.34 2.18 3khjG1 VAL 84 H -0.01 0.43 -0.17 -0.55 8.24 7.94 3khjG1 VAL 84 HA 0.01 0.02 0.50 -0.75 4.13 3.90 3khjG1 VAL 84 HB -0.01 0.17 0.12 -0.04 2.12 2.36 3khjG1 VAL 84 HG13 -0.00 0.00 -0.24 -0.04 0.97 0.69 3khjG1 VAL 84 HG23 -0.01 0.05 0.01 -0.04 0.95 0.95 3khjG1 LEU 85 H -0.02 0.41 -0.15 -0.55 8.37 8.07 3khjG1 LEU 85 HA -0.01 0.13 0.49 -0.75 4.35 4.21 3khjG1 LEU 85 HB2 -0.02 0.04 0.24 -0.04 1.64 1.86 3khjG1 LEU 85 HB3 -0.02 -0.03 -0.00 -0.04 1.64 1.54 3khjG1 LEU 85 HG -0.01 0.01 0.08 -0.04 1.64 1.68 3khjG1 LEU 85 HD13 -0.01 0.05 0.04 -0.04 0.93 0.98 3khjG1 LEU 85 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.81 3khjG1 LYS 86 H -0.04 0.52 -0.15 -0.55 8.42 8.20 3khjG1 LYS 86 HA -0.04 0.03 0.34 -0.75 4.32 3.90 3khjG1 LYS 86 HB2 -0.10 0.07 0.14 -0.04 1.87 1.95 3khjG1 LYS 86 HB3 -0.13 -0.06 0.01 -0.04 1.79 1.57 3khjG1 LYS 86 HG2 -0.14 -0.03 0.03 -0.04 1.46 1.28 3khjG1 LYS 86 HG3 -0.10 0.10 0.08 -0.04 1.46 1.50 3khjG1 LYS 86 HD2 -0.18 -0.02 -0.05 -0.04 1.69 1.39 3khjG1 LYS 86 HD3 -0.27 -0.03 -0.05 -0.04 1.68 1.29 3khjG1 LYS 86 HE2 -0.81 -0.06 -0.01 -0.04 2.99 2.07 3khjG1 LYS 86 HE3 -0.99 -0.03 -0.01 -0.04 2.99 1.92 3khjG1 VAL 87 H 0.01 0.31 -0.49 -0.55 8.24 7.52 3khjG1 VAL 87 HA 0.04 0.06 0.60 -0.75 4.13 4.07 3khjG1 VAL 87 HB 0.02 0.17 0.05 -0.04 2.12 2.33 3khjG1 VAL 87 HG13 0.03 -0.02 -0.21 -0.04 0.97 0.73 3khjG1 VAL 87 HG23 0.06 0.07 0.05 -0.04 0.95 1.09 3khjG1 LYS 88 H 0.01 0.43 -0.04 -0.55 8.42 8.27 3khjG1 LYS 88 HA 0.01 -0.10 0.65 -0.75 4.32 4.12 3khjG1 LYS 88 HB2 -0.00 0.10 0.25 -0.04 1.87 2.18 3khjG1 LYS 88 HB3 0.00 -0.02 0.07 -0.04 1.79 1.80 3khjG1 LYS 88 HG2 0.00 -0.03 0.10 -0.04 1.46 1.49 3khjG1 LYS 88 HG3 0.00 0.03 0.04 -0.04 1.46 1.49 3khjG1 LYS 88 HD2 0.00 0.22 0.08 -0.04 1.69 1.95 3khjG1 LYS 88 HD3 -0.00 0.13 0.11 -0.04 1.68 1.88 3khjG1 LYS 88 HE2 0.00 -0.09 0.05 -0.04 2.99 2.92 3khjG1 LYS 88 HE3 0.00 -0.02 0.07 -0.04 2.99 3.00 3khjG1 ASN 89 H -0.00 0.78 0.04 -0.55 8.53 8.80 3khjG1 ASN 89 HA -0.00 0.06 0.47 -0.75 4.76 4.54 3khjG1 ASN 89 HB2 -0.01 0.04 0.07 -0.04 2.88 2.94 3khjG1 ASN 89 HB3 -0.01 0.01 -0.00 -0.04 2.79 2.74 3khjG1 ASN 89 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.98 3khjG1 ASN 89 HD22 -0.00 0.02 0.05 -0.04 7.74 7.76 3khjG1 SER 90 H 0.01 0.14 -0.69 -0.55 8.46 7.37 3khjG1 SER 90 HA 0.01 0.03 0.47 -0.75 4.49 4.24 3khjG1 SER 90 HB2 0.03 0.17 0.18 -0.04 3.95 4.28 3khjG1 SER 90 HB3 0.02 0.13 0.07 -0.04 3.93 4.11 3khjG1 GLY 91 H 0.01 0.07 -0.22 -0.55 8.43 7.74 3khjG1 GLY 91 HA2 0.01 0.03 0.18 -0.51 4.01 3.72 3khjG1 GLY 91 HA3 0.01 0.06 0.54 -0.51 4.01 4.10 3khjG1 GLY 92 H 0.01 0.54 0.27 -0.55 8.43 8.70 3khjG1 GLY 92 HA2 0.01 0.01 0.48 -0.51 4.01 3.99 3khjG1 GLY 92 HA3 0.00 0.01 0.42 -0.51 4.01 3.94 3khjG1 LEU 135 H 0.01 0.09 0.01 -0.55 8.37 7.93 3khjG1 LEU 135 HA 0.01 0.23 0.75 -0.75 4.35 4.58 3khjG1 LEU 135 HB2 0.02 0.00 -0.09 -0.04 1.64 1.53 3khjG1 LEU 135 HB3 0.01 -0.06 0.08 -0.04 1.64 1.63 3khjG1 LEU 135 HG 0.01 -0.00 -0.42 -0.04 1.64 1.18 3khjG1 LEU 135 HD13 0.02 0.01 -0.05 -0.04 0.93 0.87 3khjG1 LEU 135 HD23 0.01 0.01 -0.15 -0.04 0.89 0.71 3khjG1 ARG 136 H 0.01 0.16 0.17 -0.55 8.46 8.24 3khjG1 ARG 136 HA 0.01 0.09 0.64 -0.75 4.34 4.32 3khjG1 ARG 136 HB2 0.01 0.02 0.23 -0.04 1.90 2.12 3khjG1 ARG 136 HB3 0.01 -0.04 0.04 -0.04 1.80 1.78 3khjG1 ARG 136 HG2 0.01 -0.03 0.14 -0.04 1.67 1.75 3khjG1 ARG 136 HG3 0.01 0.10 0.10 -0.04 1.67 1.83 3khjG1 ARG 136 HD2 0.01 -0.06 0.04 -0.04 3.22 3.17 3khjG1 ARG 136 HD3 0.01 0.02 0.01 -0.04 3.22 3.22 3khjG1 VAL 137 H 0.01 0.19 0.31 -0.55 8.24 8.20 3khjG1 VAL 137 HA 0.02 0.18 1.05 -0.75 4.13 4.62 3khjG1 VAL 137 HB 0.01 -0.09 0.05 -0.04 2.12 2.04 3khjG1 VAL 137 HG13 0.01 0.01 0.09 -0.04 0.97 1.04 3khjG1 VAL 137 HG23 0.01 0.08 -0.15 -0.04 0.95 0.85 3khjG1 GLY 138 H 0.01 0.47 0.40 -0.55 8.43 8.77 3khjG1 GLY 138 HA2 0.01 0.22 0.91 -0.51 4.01 4.63 3khjG1 GLY 138 HA3 0.01 -0.02 0.29 -0.51 4.01 3.78 3khjG1 ALA 139 H 0.01 0.45 0.30 -0.55 8.40 8.61 3khjG1 ALA 139 HA -0.00 0.11 0.86 -0.75 4.34 4.56 3khjG1 ALA 139 HB3 -0.01 0.03 -0.04 -0.04 1.41 1.35 3khjG1 ALA 140 H -0.00 0.55 0.21 -0.55 8.40 8.61 3khjG1 ALA 140 HA 0.01 0.32 1.09 -0.75 4.34 5.00 3khjG1 ALA 140 HB3 0.02 -0.05 0.04 -0.04 1.41 1.39 3khjG1 ILE 141 H 0.01 0.61 0.45 -0.55 8.25 8.76 3khjG1 ILE 141 HA 0.00 0.10 0.84 -0.75 4.18 4.37 3khjG1 ILE 141 HB 0.00 0.00 0.08 -0.04 1.89 1.94 3khjG1 ILE 141 HG12 0.00 -0.00 -0.18 -0.04 1.49 1.27 3khjG1 ILE 141 HG13 0.00 -0.04 0.02 -0.04 1.21 1.15 3khjG1 ILE 141 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.62 3khjG1 ILE 141 HD13 -0.00 0.01 -0.13 -0.04 0.88 0.72 3khjG1 GLY 142 H 0.00 0.06 0.13 -0.55 8.43 8.08 3khjG1 GLY 142 HA2 0.01 0.36 0.82 -0.51 4.01 4.69 3khjG1 GLY 142 HA3 0.01 -0.02 0.40 -0.51 4.01 3.89 3khjG1 VAL 143 H 0.01 0.11 0.16 -0.55 8.24 7.96 3khjG1 VAL 143 HA 0.00 0.14 0.57 -0.75 4.13 4.09 3khjG1 VAL 143 HB 0.01 0.02 0.05 -0.04 2.12 2.15 3khjG1 VAL 143 HG13 0.01 -0.00 0.04 -0.04 0.97 0.97 3khjG1 VAL 143 HG23 0.00 0.04 -0.08 -0.04 0.95 0.88 3khjG1 ASN 144 H 0.00 0.22 0.15 -0.55 8.53 8.36 3khjG1 ASN 144 HA -0.00 0.07 0.33 -0.75 4.76 4.40 3khjG1 ASN 144 HB2 0.00 0.19 -0.07 -0.04 2.88 2.96 3khjG1 ASN 144 HB3 0.00 -0.01 0.17 -0.04 2.79 2.91 3khjG1 ASN 144 HD21 0.00 -0.00 -0.06 -0.04 7.03 6.93 3khjG1 ASN 144 HD22 0.00 0.05 -0.17 -0.04 7.74 7.58 3khjG1 GLU 145 H 0.00 0.26 -0.78 -0.55 8.60 7.54 3khjG1 GLU 145 HA -0.00 0.07 0.51 -0.75 4.29 4.12 3khjG1 GLU 145 HB2 0.00 0.13 0.05 -0.04 2.09 2.24 3khjG1 GLU 145 HB3 -0.00 -0.11 0.13 -0.04 1.99 1.97 3khjG1 GLU 145 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 3khjG1 GLU 145 HG3 0.00 0.22 -0.16 -0.04 2.34 2.36 3khjG1 ILE 146 H -0.00 0.55 0.05 -0.55 8.25 8.30 3khjG1 ILE 146 HA -0.00 0.16 0.48 -0.75 4.18 4.06 3khjG1 ILE 146 HB -0.00 -0.01 0.05 -0.04 1.89 1.89 3khjG1 ILE 146 HG12 -0.00 0.09 -0.07 -0.04 1.49 1.47 3khjG1 ILE 146 HG13 -0.00 0.06 -0.01 -0.04 1.21 1.22 3khjG1 ILE 146 HG23 -0.00 0.03 -0.07 -0.04 0.93 0.85 3khjG1 ILE 146 HD13 -0.00 0.00 -0.16 -0.04 0.88 0.68 3khjG1 GLU 147 H -0.00 0.14 0.05 -0.55 8.60 8.25 3khjG1 GLU 147 HA -0.00 0.14 0.45 -0.75 4.29 4.12 3khjG1 GLU 147 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 3khjG1 GLU 147 HB3 -0.00 -0.06 0.11 -0.04 1.99 2.00 3khjG1 GLU 147 HG2 -0.00 0.01 -0.02 -0.04 2.34 2.29 3khjG1 GLU 147 HG3 -0.00 -0.02 -0.27 -0.04 2.34 2.01 3khjG1 ARG 148 H -0.00 0.05 -0.30 -0.55 8.46 7.65 3khjG1 ARG 148 HA -0.01 0.06 0.42 -0.75 4.34 4.06 3khjG1 ARG 148 HB2 -0.00 -0.07 0.08 -0.04 1.90 1.86 3khjG1 ARG 148 HB3 -0.00 0.13 0.02 -0.04 1.80 1.90 3khjG1 ARG 148 HG2 -0.01 0.05 -0.05 -0.04 1.67 1.62 3khjG1 ARG 148 HG3 -0.01 -0.08 0.06 -0.04 1.67 1.61 3khjG1 ARG 148 HD2 -0.00 -0.03 0.08 -0.04 3.22 3.22 3khjG1 ARG 148 HD3 -0.01 0.11 0.07 -0.04 3.22 3.34 3khjG1 ALA 149 H -0.00 0.21 -0.43 -0.55 8.40 7.64 3khjG1 ALA 149 HA -0.00 0.05 0.40 -0.75 4.34 4.03 3khjG1 ALA 149 HB3 -0.00 0.05 0.07 -0.04 1.41 1.49 3khjG1 LYS 150 H -0.00 0.56 -0.06 -0.55 8.42 8.36 3khjG1 LYS 150 HA -0.00 0.07 0.35 -0.75 4.32 3.98 3khjG1 LEU 151 H -0.00 0.33 -0.28 -0.55 8.37 7.87 3khjG1 LEU 151 HA -0.00 0.08 0.45 -0.75 4.35 4.12 3khjG1 LEU 151 HB2 -0.01 0.08 0.05 -0.04 1.64 1.73 3khjG1 LEU 151 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.59 3khjG1 LEU 151 HG -0.00 0.10 0.06 -0.04 1.64 1.75 3khjG1 LEU 151 HD13 -0.01 -0.03 -0.04 -0.04 0.93 0.81 3khjG1 LEU 151 HD23 -0.00 -0.00 -0.01 -0.04 0.89 0.83 3khjG1 LEU 152 H -0.01 0.32 -0.39 -0.55 8.37 7.75 3khjG1 LEU 152 HA -0.01 0.04 0.52 -0.75 4.35 4.15 3khjG1 VAL 153 H -0.00 0.44 -0.09 -0.55 8.24 8.03 3khjG1 VAL 153 HA -0.00 0.08 0.42 -0.75 4.13 3.88 3khjG1 VAL 153 HB -0.00 0.10 0.08 -0.04 2.12 2.26 3khjG1 VAL 153 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 3khjG1 VAL 153 HG23 -0.00 0.06 -0.06 -0.04 0.95 0.91 3khjG1 GLU 154 H -0.00 0.32 -0.26 -0.55 8.60 8.10 3khjG1 GLU 154 HA -0.00 0.09 0.49 -0.75 4.29 4.12 3khjG1 GLU 154 HB2 -0.00 0.06 0.08 -0.04 2.09 2.18 3khjG1 GLU 154 HB3 -0.00 -0.04 0.03 -0.04 1.99 1.94 3khjG1 GLU 154 HG2 -0.00 -0.02 0.02 -0.04 2.34 2.29 3khjG1 GLU 154 HG3 -0.00 0.05 0.04 -0.04 2.34 2.39 3khjG1 ALA 155 H -0.00 0.13 -0.47 -0.55 8.40 7.51 3khjG1 ALA 155 HA -0.01 0.03 0.47 -0.75 4.34 4.08 3khjG1 ALA 155 HB3 -0.01 0.01 0.13 -0.04 1.41 1.50 3khjG1 GLY 156 H -0.00 0.23 -0.32 -0.55 8.43 7.79 3khjG1 GLY 156 HA2 -0.00 0.09 0.19 -0.51 4.01 3.77 3khjG1 GLY 156 HA3 -0.00 0.11 0.70 -0.51 4.01 4.31 3khjG1 VAL 157 H -0.00 0.28 0.07 -0.55 8.24 8.04 3khjG1 VAL 157 HA 0.00 0.04 0.48 -0.75 4.13 3.90 3khjG1 VAL 157 HB -0.00 -0.00 -0.05 -0.04 2.12 2.02 3khjG1 VAL 157 HG13 -0.00 0.00 -0.39 -0.04 0.97 0.54 3khjG1 VAL 157 HG23 0.00 -0.05 -0.22 -0.04 0.95 0.64 3khjG1 ASP 158 H 0.01 0.30 0.28 -0.55 8.40 8.44 3khjG1 ASP 158 HA 0.01 0.15 0.62 -0.75 4.63 4.65 3khjG1 ASP 158 HB2 0.01 0.12 0.25 -0.04 2.71 3.05 3khjG1 ASP 158 HB3 0.01 -0.07 0.05 -0.04 2.70 2.65 3khjG1 VAL 159 H 0.01 0.26 0.18 -0.55 8.24 8.14 3khjG1 VAL 159 HA 0.01 0.31 0.88 -0.75 4.13 4.57 3khjG1 VAL 159 HB 0.01 -0.09 -0.05 -0.04 2.12 1.95 3khjG1 VAL 159 HG13 0.01 0.01 -0.27 -0.04 0.97 0.68 3khjG1 VAL 159 HG23 0.01 -0.01 -0.29 -0.04 0.95 0.62 3khjG1 ILE 160 H 0.00 0.60 0.21 -0.55 8.25 8.52 3khjG1 ILE 160 HA 0.00 0.14 0.94 -0.75 4.18 4.51 3khjG1 ILE 160 HB 0.00 0.06 0.04 -0.04 1.89 1.96 3khjG1 ILE 160 HG12 0.00 0.01 -0.32 -0.04 1.49 1.14 3khjG1 ILE 160 HG13 -0.00 0.02 -0.13 -0.04 1.21 1.06 3khjG1 ILE 160 HG23 -0.00 -0.02 -0.26 -0.04 0.93 0.61 3khjG1 ILE 160 HD13 -0.00 -0.01 -0.11 -0.04 0.88 0.72 3khjG1 VAL 161 H 0.01 0.88 0.34 -0.55 8.24 8.92 3khjG1 VAL 161 HA 0.01 0.21 0.98 -0.75 4.13 4.58 3khjG1 VAL 161 HB 0.01 0.00 0.08 -0.04 2.12 2.17 3khjG1 VAL 161 HG13 0.01 -0.03 -0.26 -0.04 0.97 0.65 3khjG1 VAL 161 HG23 0.01 -0.01 -0.22 -0.04 0.95 0.70 3khjG1 LEU 162 H 0.00 1.02 0.32 -0.55 8.37 9.16 3khjG1 LEU 162 HA 0.00 0.12 0.72 -0.75 4.35 4.44 3khjG1 LEU 162 HB2 -0.00 0.05 0.04 -0.04 1.64 1.69 3khjG1 LEU 162 HB3 -0.00 -0.11 0.27 -0.04 1.64 1.76 3khjG1 LEU 162 HG -0.00 0.01 -0.09 -0.04 1.64 1.52 3khjG1 LEU 162 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.79 3khjG1 LEU 162 HD23 -0.00 0.00 -0.15 -0.04 0.89 0.70 3khjG1 ASP 163 H 0.01 0.28 0.19 -0.55 8.40 8.32 3khjG1 ASP 163 HA 0.01 0.03 0.38 -0.75 4.63 4.29 3khjG1 ASP 163 HB2 0.02 0.03 0.09 -0.04 2.71 2.80 3khjG1 ASP 163 HB3 0.02 -0.05 -0.13 -0.04 2.70 2.49 3khjG1 SER 164 H 0.01 0.27 0.09 -0.55 8.46 8.29 3khjG1 SER 164 HA 0.02 0.02 0.52 -0.75 4.49 4.30 3khjG1 SER 164 HB2 0.01 0.13 -0.17 -0.04 3.95 3.88 3khjG1 SER 164 HB3 0.00 0.12 -0.11 -0.04 3.93 3.90 3khjG1 ALA 165 H 0.04 0.15 0.12 -0.55 8.40 8.16 3khjG1 ALA 165 HA 0.04 0.11 0.60 -0.75 4.34 4.34 3khjG1 ALA 165 HB3 0.04 0.01 0.10 -0.04 1.41 1.51 3khjG1 HIS 166 H 0.11 0.11 -0.08 -0.55 8.41 8.00 3khjG1 HIS 166 HA 0.02 0.20 0.80 -0.75 4.63 4.89 3khjG1 HIS 166 HB2 0.01 0.04 -0.11 -0.04 3.26 3.17 3khjG1 HIS 166 HB3 0.01 -0.03 0.07 -0.04 3.20 3.21 3khjG1 HIS 166 HD2 0.00 -0.02 -0.14 -0.04 6.97 6.76 3khjG1 HIS 166 HE1 0.07 -0.03 0.02 -0.04 7.75 7.77 3khjG1 GLY 167 H -0.09 0.59 0.11 -0.55 8.43 8.49 3khjG1 GLY 167 HA2 -0.06 0.12 0.22 -0.51 4.01 3.78 3khjG1 GLY 167 HA3 -0.07 0.08 -0.04 -0.51 4.01 3.47 3khjG1 HIS 168 H -0.61 0.07 -0.20 -0.55 8.41 7.12 3khjG1 HIS 168 HA -0.15 0.22 0.66 -0.75 4.63 4.61 3khjG1 HIS 168 HB2 -0.16 -0.08 0.06 -0.04 3.26 3.04 3khjG1 HIS 168 HB3 -0.21 0.01 0.18 -0.04 3.20 3.13 3khjG1 HIS 168 HD2 -0.06 0.10 -0.04 -0.04 6.97 6.92 3khjG1 HIS 168 HE1 0.01 0.02 -0.16 -0.04 7.75 7.57 3khjG1 SER 169 H -0.07 0.46 -0.13 -0.55 8.46 8.17 3khjG1 SER 169 HA -0.08 0.21 0.74 -0.75 4.49 4.61 3khjG1 SER 169 HB2 0.01 -0.07 0.10 -0.04 3.95 3.95 3khjG1 SER 169 HB3 0.04 0.12 -0.19 -0.04 3.93 3.85 3khjG1 LEU 170 H -0.03 0.23 0.15 -0.55 8.37 8.16 3khjG1 LEU 170 HA -0.02 0.14 0.43 -0.75 4.35 4.14 3khjG1 LEU 170 HB2 -0.02 0.02 0.17 -0.04 1.64 1.77 3khjG1 LEU 170 HB3 -0.01 0.03 0.02 -0.04 1.64 1.63 3khjG1 LEU 170 HG -0.02 0.04 0.04 -0.04 1.64 1.66 3khjG1 LEU 170 HD13 -0.01 0.02 0.00 -0.04 0.93 0.90 3khjG1 LEU 170 HD23 -0.01 0.00 0.02 -0.04 0.89 0.86 3khjG1 ASN 171 H -0.01 0.09 -0.11 -0.55 8.53 7.95 3khjG1 ASN 171 HA -0.00 0.11 0.37 -0.75 4.76 4.49 3khjG1 ASN 171 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3khjG1 ASN 171 HB3 0.00 0.01 -0.00 -0.04 2.79 2.76 3khjG1 ASN 171 HD21 0.00 0.06 -0.00 -0.04 7.03 7.05 3khjG1 ASN 171 HD22 -0.00 0.01 0.03 -0.04 7.74 7.73 3khjG1 ILE 172 H -0.01 0.11 -0.34 -0.55 8.25 7.46 3khjG1 ILE 172 HA -0.01 0.06 0.55 -0.75 4.18 4.03 3khjG1 ILE 172 HB -0.02 0.10 0.14 -0.04 1.89 2.07 3khjG1 ILE 172 HG12 -0.01 -0.14 -0.00 -0.04 1.49 1.30 3khjG1 ILE 172 HG13 -0.02 0.10 0.01 -0.04 1.21 1.26 3khjG1 ILE 172 HG23 -0.01 0.02 -0.07 -0.04 0.93 0.82 3khjG1 ILE 172 HD13 0.00 -0.01 -0.11 -0.04 0.88 0.72 3khjG1 ILE 173 H -0.01 0.38 -0.01 -0.55 8.25 8.06 3khjG1 ILE 173 HA -0.00 0.09 0.42 -0.75 4.18 3.93 3khjG1 ILE 173 HB -0.01 -0.00 0.16 -0.04 1.89 2.00 3khjG1 ILE 173 HG12 0.02 0.05 -0.03 -0.04 1.49 1.49 3khjG1 ILE 173 HG13 0.01 0.01 0.08 -0.04 1.21 1.28 3khjG1 ILE 173 HG23 -0.00 0.01 -0.08 -0.04 0.93 0.82 3khjG1 ILE 173 HD13 0.03 -0.03 -0.14 -0.04 0.88 0.70 3khjG1 ARG 174 H -0.01 0.64 -0.06 -0.55 8.46 8.48 3khjG1 ARG 174 HA -0.01 0.07 0.43 -0.75 4.34 4.08 3khjG1 ARG 174 HB2 -0.01 0.02 0.09 -0.04 1.90 1.96 3khjG1 ARG 174 HB3 -0.00 -0.00 0.07 -0.04 1.80 1.83 3khjG1 ARG 174 HG2 -0.00 -0.02 -0.13 -0.04 1.67 1.48 3khjG1 ARG 174 HG3 -0.00 0.01 0.06 -0.04 1.67 1.70 3khjG1 ARG 174 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.17 3khjG1 ARG 174 HD3 -0.00 0.01 -0.01 -0.04 3.22 3.17 3khjG1 THR 175 H -0.00 0.28 -0.35 -0.55 8.28 7.66 3khjG1 THR 175 HA -0.00 0.00 0.49 -0.75 4.39 4.12 3khjG1 THR 175 HB -0.00 0.21 0.17 -0.04 4.32 4.66 3khjG1 THR 175 HG23 -0.00 0.01 -0.09 -0.04 1.22 1.09 3khjG1 LEU 176 H -0.01 0.49 -0.12 -0.55 8.37 8.19 3khjG1 LEU 176 HA -0.01 -0.02 0.34 -0.75 4.35 3.91 3khjG1 LEU 176 HB2 -0.01 0.06 0.17 -0.04 1.64 1.82 3khjG1 LEU 176 HB3 -0.01 0.13 0.07 -0.04 1.64 1.79 3khjG1 LEU 176 HG -0.01 -0.09 -0.03 -0.04 1.64 1.47 3khjG1 LEU 176 HD13 -0.02 -0.01 -0.11 -0.04 0.93 0.75 3khjG1 LEU 176 HD23 -0.02 0.04 -0.13 -0.04 0.89 0.74 3khjG1 LYS 177 H -0.01 0.39 -0.18 -0.55 8.42 8.07 3khjG1 LYS 177 HA -0.01 0.12 0.44 -0.75 4.32 4.12 3khjG1 LYS 177 HB2 -0.01 0.08 0.14 -0.04 1.87 2.04 3khjG1 LYS 177 HB3 -0.01 -0.03 0.01 -0.04 1.79 1.72 3khjG1 LYS 177 HG2 -0.01 0.04 0.07 -0.04 1.46 1.53 3khjG1 LYS 177 HG3 -0.01 0.11 0.10 -0.04 1.46 1.61 3khjG1 LYS 177 HD2 -0.01 -0.06 -0.01 -0.04 1.69 1.57 3khjG1 LYS 177 HD3 -0.01 -0.02 0.01 -0.04 1.68 1.62 3khjG1 LYS 177 HE2 -0.01 0.04 0.00 -0.04 2.99 2.98 3khjG1 LYS 177 HE3 -0.01 -0.00 -0.02 -0.04 2.99 2.92 3khjG1 GLU 178 H -0.01 0.33 -0.23 -0.55 8.60 8.15 3khjG1 GLU 178 HA -0.00 0.06 0.36 -0.75 4.29 3.95 3khjG1 GLU 178 HB2 -0.00 0.08 0.13 -0.04 2.09 2.26 3khjG1 GLU 178 HB3 -0.00 0.01 0.03 -0.04 1.99 1.98 3khjG1 GLU 178 HG2 -0.00 0.00 0.04 -0.04 2.34 2.33 3khjG1 GLU 178 HG3 -0.00 0.01 0.04 -0.04 2.34 2.35 3khjG1 ILE 179 H -0.01 0.37 -0.36 -0.55 8.25 7.71 3khjG1 ILE 179 HA -0.00 0.01 0.57 -0.75 4.18 4.00 3khjG1 ILE 179 HB -0.01 0.18 0.16 -0.04 1.89 2.18 3khjG1 ILE 179 HG12 -0.00 -0.10 -0.05 -0.04 1.49 1.29 3khjG1 ILE 179 HG13 -0.00 0.11 -0.04 -0.04 1.21 1.24 3khjG1 ILE 179 HG23 -0.00 -0.01 -0.12 -0.04 0.93 0.76 3khjG1 ILE 179 HD13 -0.00 -0.04 -0.16 -0.04 0.88 0.64 3khjG1 LYS 180 H -0.01 0.43 0.07 -0.55 8.42 8.36 3khjG1 LYS 180 HA -0.01 0.26 0.61 -0.75 4.32 4.43 3khjG1 LYS 180 HB2 -0.01 0.09 0.21 -0.04 1.87 2.12 3khjG1 LYS 180 HB3 -0.01 -0.04 0.06 -0.04 1.79 1.76 3khjG1 LYS 180 HG2 -0.01 -0.06 0.13 -0.04 1.46 1.48 3khjG1 LYS 180 HG3 -0.01 0.10 0.14 -0.04 1.46 1.64 3khjG1 LYS 180 HD2 -0.01 -0.04 0.11 -0.04 1.69 1.71 3khjG1 LYS 180 HD3 -0.01 0.07 0.20 -0.04 1.68 1.90 3khjG1 LYS 180 HE2 -0.01 -0.11 -0.07 -0.04 2.99 2.76 3khjG1 LYS 180 HE3 -0.01 -0.02 0.12 -0.04 2.99 3.04 3khjG1 SER 181 H -0.01 0.38 -0.23 -0.55 8.46 8.06 3khjG1 SER 181 HA -0.00 0.13 0.61 -0.75 4.49 4.47 3khjG1 SER 181 HB2 -0.01 0.10 0.09 -0.04 3.95 4.09 3khjG1 SER 181 HB3 -0.00 -0.07 0.17 -0.04 3.93 3.99 3khjG1 LYS 182 H -0.00 0.14 -0.65 -0.55 8.42 7.35 3khjG1 LYS 182 HA -0.00 0.09 0.66 -0.75 4.32 4.31 3khjG1 LYS 182 HB2 -0.00 0.15 0.10 -0.04 1.87 2.08 3khjG1 LYS 182 HB3 -0.00 -0.11 0.01 -0.04 1.79 1.65 3khjG1 LYS 182 HG2 -0.00 -0.00 0.07 -0.04 1.46 1.49 3khjG1 LYS 182 HG3 -0.00 0.05 -0.26 -0.04 1.46 1.20 3khjG1 LYS 182 HD2 -0.00 -0.08 -0.00 -0.04 1.69 1.57 3khjG1 LYS 182 HD3 -0.00 -0.00 -0.00 -0.04 1.68 1.64 3khjG1 LYS 182 HE2 -0.00 0.01 0.00 -0.04 2.99 2.96 3khjG1 LYS 182 HE3 -0.00 -0.00 0.02 -0.04 2.99 2.96 3khjG1 MET 183 H -0.00 0.56 0.21 -0.55 8.47 8.68 3khjG1 MET 183 HA -0.00 0.11 0.87 -0.75 4.52 4.74 3khjG1 MET 183 HB2 -0.00 0.02 -0.01 -0.04 2.15 2.12 3khjG1 MET 183 HB3 -0.00 -0.03 -0.01 -0.04 2.03 1.94 3khjG1 MET 183 HG2 -0.00 -0.00 -0.13 -0.04 2.63 2.45 3khjG1 MET 183 HG3 -0.00 -0.11 -0.32 -0.04 2.56 2.08 3khjG1 MET 183 HE3 -0.00 -0.00 -0.01 -0.04 2.10 2.05 3khjG1 ASN 184 H -0.00 0.15 0.06 -0.55 8.53 8.20 3khjG1 ASN 184 HA -0.00 0.24 1.01 -0.75 4.76 5.26 3khjG1 ASN 184 HB2 -0.00 -0.00 0.08 -0.04 2.88 2.92 3khjG1 ASN 184 HB3 -0.00 0.03 0.02 -0.04 2.79 2.80 3khjG1 ASN 184 HD21 0.00 -0.01 0.06 -0.04 7.03 7.04 3khjG1 ASN 184 HD22 0.00 -0.00 0.04 -0.04 7.74 7.73 3khjG1 ILE 185 H -0.00 0.41 -0.02 -0.55 8.25 8.09 3khjG1 ILE 185 HA 0.00 0.09 0.54 -0.75 4.18 4.06 3khjG1 ILE 185 HB 0.00 0.06 -0.22 -0.04 1.89 1.68 3khjG1 ILE 185 HG12 0.00 0.02 -0.18 -0.04 1.49 1.29 3khjG1 ILE 185 HG13 0.00 -0.03 0.06 -0.04 1.21 1.20 3khjG1 ILE 185 HG23 -0.00 -0.02 -0.25 -0.04 0.93 0.62 3khjG1 ILE 185 HD13 0.00 0.01 0.15 -0.04 0.88 1.00 3khjG1 ASP 186 H 0.00 0.19 0.17 -0.55 8.40 8.21 3khjG1 ASP 186 HA 0.00 0.08 0.46 -0.75 4.63 4.42 3khjG1 ASP 186 HB2 0.01 0.08 0.20 -0.04 2.71 2.95 3khjG1 ASP 186 HB3 0.01 -0.03 0.02 -0.04 2.70 2.66 3khjG1 VAL 187 H -0.00 0.17 0.29 -0.55 8.24 8.15 3khjG1 VAL 187 HA 0.00 0.29 1.10 -0.75 4.13 4.77 3khjG1 VAL 187 HB -0.01 0.00 0.20 -0.04 2.12 2.27 3khjG1 VAL 187 HG13 -0.00 -0.01 -0.16 -0.04 0.97 0.76 3khjG1 VAL 187 HG23 -0.00 0.05 -0.06 -0.04 0.95 0.89 3khjG1 ILE 188 H 0.00 0.65 0.32 -0.55 8.25 8.67 3khjG1 ILE 188 HA 0.00 0.20 0.94 -0.75 4.18 4.57 3khjG1 ILE 188 HB 0.01 -0.06 0.01 -0.04 1.89 1.81 3khjG1 ILE 188 HG12 0.02 0.04 -0.16 -0.04 1.49 1.34 3khjG1 ILE 188 HG13 0.01 -0.06 -0.31 -0.04 1.21 0.81 3khjG1 ILE 188 HG23 0.01 -0.02 -0.43 -0.04 0.93 0.45 3khjG1 ILE 188 HD13 0.02 0.01 -0.26 -0.04 0.88 0.60 3khjG1 VAL 189 H -0.00 0.80 0.35 -0.55 8.24 8.84 3khjG1 VAL 189 HA -0.00 0.16 1.02 -0.75 4.13 4.55 3khjG1 VAL 189 HB -0.02 -0.01 0.11 -0.04 2.12 2.16 3khjG1 VAL 189 HG13 -0.01 0.00 -0.05 -0.04 0.97 0.86 3khjG1 VAL 189 HG23 -0.01 0.02 -0.13 -0.04 0.95 0.79 3khjG1 GLY 190 H -0.00 0.63 0.25 -0.55 8.43 8.76 3khjG1 GLY 190 HA2 -0.01 0.07 0.53 -0.51 4.01 4.09 3khjG1 GLY 190 HA3 0.00 0.01 0.35 -0.51 4.01 3.86 3khjG1 ASN 191 H 0.01 0.27 0.05 -0.55 8.53 8.32 3khjG1 ASN 191 HA 0.00 0.32 0.51 -0.75 4.76 4.84 3khjG1 ASN 191 HB2 0.03 0.10 0.07 -0.04 2.88 3.04 3khjG1 ASN 191 HB3 0.02 -0.10 -0.16 -0.04 2.79 2.50 3khjG1 ASN 191 HD21 0.02 -0.09 -0.16 -0.04 7.03 6.76 3khjG1 ASN 191 HD22 0.02 -0.05 -0.19 -0.04 7.74 7.48 3khjG1 VAL 192 H -0.00 0.47 0.35 -0.55 8.24 8.50 3khjG1 VAL 192 HA -0.00 0.02 0.83 -0.75 4.13 4.23 3khjG1 VAL 192 HB -0.06 -0.00 -0.22 -0.04 2.12 1.79 3khjG1 VAL 192 HG13 -0.03 0.04 -0.16 -0.04 0.97 0.78 3khjG1 VAL 192 HG23 -0.08 -0.05 -0.22 -0.04 0.95 0.56 3khjG1 VAL 193 H 0.00 -0.03 0.21 -0.55 8.24 7.87 3khjG1 VAL 193 HA -0.02 0.27 0.90 -0.75 4.13 4.53 3khjG1 VAL 193 HB -0.01 0.06 0.08 -0.04 2.12 2.21 3khjG1 VAL 193 HG13 -0.00 0.04 -0.02 -0.04 0.97 0.94 3khjG1 VAL 193 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 3khjG1 THR 194 H -0.03 -0.12 0.18 -0.55 8.28 7.77 3khjG1 THR 194 HA -0.02 0.31 0.84 -0.75 4.39 4.76 3khjG1 THR 194 HB -0.02 -0.06 0.12 -0.04 4.32 4.32 3khjG1 THR 194 HG23 0.03 0.04 -0.00 -0.04 1.22 1.24 3khjG1 GLU 195 H -0.03 0.25 0.13 -0.55 8.60 8.41 3khjG1 GLU 195 HA -0.05 0.16 0.49 -0.75 4.29 4.14 3khjG1 GLU 195 HB2 -0.02 0.06 0.05 -0.04 2.09 2.14 3khjG1 GLU 195 HB3 -0.03 0.28 -0.02 -0.04 1.99 2.18 3khjG1 GLU 195 HG2 -0.02 -0.15 0.04 -0.04 2.34 2.17 3khjG1 GLU 195 HG3 -0.01 0.10 -0.01 -0.04 2.34 2.38 3khjG1 GLU 196 H -0.04 0.08 -0.06 -0.55 8.60 8.04 3khjG1 GLU 196 HA -0.02 0.17 0.47 -0.75 4.29 4.15 3khjG1 GLU 196 HB2 -0.00 -0.09 0.06 -0.04 2.09 2.02 3khjG1 GLU 196 HB3 0.06 0.06 -0.03 -0.04 1.99 2.04 3khjG1 GLU 196 HG2 0.04 0.06 0.02 -0.04 2.34 2.43 3khjG1 GLU 196 HG3 0.02 0.07 0.04 -0.04 2.34 2.43 3khjG1 ALA 197 H -0.26 0.03 -0.37 -0.55 8.40 7.25 3khjG1 ALA 197 HA -1.00 0.11 0.48 -0.75 4.34 3.17 3khjG1 ALA 197 HB3 -0.48 0.03 0.01 -0.04 1.41 0.92 3khjG1 THR 198 H -0.13 0.22 -0.24 -0.55 8.28 7.58 3khjG1 THR 198 HA -0.07 0.02 0.36 -0.75 4.39 3.96 3khjG1 THR 198 HB -0.03 0.12 0.10 -0.04 4.32 4.47 3khjG1 THR 198 HG23 -0.01 0.08 -0.12 -0.04 1.22 1.13 3khjG1 LYS 199 H -0.05 0.58 -0.15 -0.55 8.42 8.25 3khjG1 LYS 199 HA 0.04 0.14 0.45 -0.75 4.32 4.20 3khjG1 LYS 199 HB2 0.03 0.06 0.14 -0.04 1.87 2.06 3khjG1 LYS 199 HB3 -0.00 0.01 0.17 -0.04 1.79 1.93 3khjG1 LYS 199 HG2 0.03 -0.03 -0.19 -0.04 1.46 1.23 3khjG1 LYS 199 HG3 0.09 0.03 0.04 -0.04 1.46 1.57 3khjG1 LYS 199 HD2 0.05 0.02 0.01 -0.04 1.69 1.73 3khjG1 LYS 199 HD3 0.03 -0.05 0.01 -0.04 1.68 1.63 3khjG1 LYS 199 HE2 0.05 0.02 -0.02 -0.04 2.99 3.00 3khjG1 LYS 199 HE3 0.04 -0.01 -0.01 -0.04 2.99 2.97 3khjG1 GLU 200 H -0.05 0.42 -0.14 -0.55 8.60 8.28 3khjG1 GLU 200 HA 0.00 0.04 0.34 -0.75 4.29 3.91 3khjG1 GLU 200 HB2 0.03 0.08 0.17 -0.04 2.09 2.32 3khjG1 GLU 200 HB3 0.08 -0.03 -0.07 -0.04 1.99 1.92 3khjG1 GLU 200 HG2 0.05 0.01 0.04 -0.04 2.34 2.39 3khjG1 GLU 200 HG3 0.10 0.04 0.04 -0.04 2.34 2.48 3khjG1 LEU 201 H -0.06 0.47 -0.29 -0.55 8.37 7.95 3khjG1 LEU 201 HA -0.02 0.02 0.43 -0.75 4.35 4.02 3khjG1 LEU 201 HB2 -0.05 0.13 0.07 -0.04 1.64 1.75 3khjG1 LEU 201 HB3 -0.04 -0.04 -0.02 -0.04 1.64 1.50 3khjG1 LEU 201 HG -0.05 0.10 -0.00 -0.04 1.64 1.65 3khjG1 LEU 201 HD13 -0.05 -0.03 -0.18 -0.04 0.93 0.63 3khjG1 LEU 201 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.79 3khjG1 ILE 202 H -0.07 0.48 -0.12 -0.55 8.25 7.99 3khjG1 ILE 202 HA -0.12 0.07 0.57 -0.75 4.18 3.94 3khjG1 ILE 202 HB -0.19 0.11 0.20 -0.04 1.89 1.97 3khjG1 ILE 202 HG12 -0.07 0.00 0.02 -0.04 1.49 1.41 3khjG1 ILE 202 HG13 -0.05 -0.01 0.08 -0.04 1.21 1.19 3khjG1 ILE 202 HG23 -0.61 -0.00 -0.04 -0.04 0.93 0.24 3khjG1 ILE 202 HD13 0.10 -0.01 0.01 -0.04 0.88 0.94 3khjG1 GLU 203 H -0.10 0.54 -0.08 -0.55 8.60 8.40 3khjG1 GLU 203 HA -0.14 0.04 0.44 -0.75 4.29 3.88 3khjG1 GLU 203 HB2 -0.04 0.09 0.14 -0.04 2.09 2.24 3khjG1 GLU 203 HB3 -0.04 -0.05 -0.02 -0.04 1.99 1.85 3khjG1 GLU 203 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 3khjG1 GLU 203 HG3 -0.06 0.14 0.05 -0.04 2.34 2.43 3khjG1 ASN 204 H -0.05 0.35 -0.29 -0.55 8.53 8.00 3khjG1 ASN 204 HA -0.03 0.08 0.57 -0.75 4.76 4.63 3khjG1 ASN 204 HB2 -0.02 0.05 0.11 -0.04 2.88 2.97 3khjG1 ASN 204 HB3 -0.02 -0.06 0.13 -0.04 2.79 2.80 3khjG1 ASN 204 HD21 0.00 -0.12 -0.02 -0.04 7.03 6.85 3khjG1 ASN 204 HD22 -0.00 0.16 -0.01 -0.04 7.74 7.85 3khjG1 GLY 205 H -0.08 0.30 -0.60 -0.55 8.43 7.51 3khjG1 GLY 205 HA2 -0.06 0.08 0.23 -0.51 4.01 3.74 3khjG1 GLY 205 HA3 -0.04 0.06 0.50 -0.51 4.01 4.02 3khjG1 ALA 206 H -0.06 0.38 0.21 -0.55 8.40 8.39 3khjG1 ALA 206 HA -0.02 0.08 0.78 -0.75 4.34 4.43 3khjG1 ALA 206 HB3 -0.03 -0.03 -0.09 -0.04 1.41 1.22 3khjG1 ASP 207 H -0.01 0.44 0.37 -0.55 8.40 8.66 3khjG1 ASP 207 HA -0.01 0.20 0.73 -0.75 4.63 4.80 3khjG1 ASP 207 HB2 0.00 -0.05 0.11 -0.04 2.71 2.73 3khjG1 ASP 207 HB3 0.01 -0.30 0.22 -0.04 2.70 2.59 3khjG1 GLY 208 H -0.00 0.21 0.08 -0.55 8.43 8.17 3khjG1 GLY 208 HA2 0.02 0.29 0.56 -0.51 4.01 4.37 3khjG1 GLY 208 HA3 0.02 -0.01 0.26 -0.51 4.01 3.77 3khjG1 ILE 209 H 0.01 0.72 0.17 -0.55 8.25 8.61 3khjG1 ILE 209 HA -0.01 0.21 1.01 -0.75 4.18 4.63 3khjG1 ILE 209 HB -0.00 0.10 0.07 -0.04 1.89 2.01 3khjG1 ILE 209 HG12 -0.00 0.03 -0.26 -0.04 1.49 1.22 3khjG1 ILE 209 HG13 -0.01 0.04 -0.09 -0.04 1.21 1.11 3khjG1 ILE 209 HG23 -0.02 -0.03 -0.23 -0.04 0.93 0.60 3khjG1 ILE 209 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 3khjG1 LYS 210 H -0.00 0.74 0.19 -0.55 8.42 8.79 3khjG1 LYS 210 HA 0.01 0.19 0.94 -0.75 4.32 4.71 3khjG1 LYS 210 HB2 0.01 -0.01 -0.24 -0.04 1.87 1.58 3khjG1 LYS 210 HB3 0.01 -0.14 -0.01 -0.04 1.79 1.60 3khjG1 LYS 210 HG2 0.02 -0.01 -0.20 -0.04 1.46 1.22 3khjG1 LYS 210 HG3 0.02 0.09 -0.10 -0.04 1.46 1.43 3khjG1 LYS 210 HD2 0.02 -0.02 -0.21 -0.04 1.69 1.43 3khjG1 LYS 210 HD3 0.01 0.01 -0.25 -0.04 1.68 1.41 3khjG1 LYS 210 HE2 0.02 0.01 -0.17 -0.04 2.99 2.81 3khjG1 LYS 210 HE3 0.02 -0.06 -0.18 -0.04 2.99 2.73 3khjG1 VAL 211 H 0.01 0.61 0.27 -0.55 8.24 8.58 3khjG1 VAL 211 HA -0.01 0.17 0.89 -0.75 4.13 4.43 3khjG1 VAL 211 HB -0.00 -0.03 0.05 -0.04 2.12 2.10 3khjG1 VAL 211 HG13 -0.02 0.02 -0.17 -0.04 0.97 0.75 3khjG1 VAL 211 HG23 -0.02 0.02 -0.20 -0.04 0.95 0.71 3khjG1 GLY 212 H 0.00 0.11 0.07 -0.55 8.43 8.06 3khjG1 GLY 212 HA2 0.01 0.01 0.32 -0.51 4.01 3.83 3khjG1 GLY 212 HA3 0.02 0.34 0.76 -0.51 4.01 4.62 3khjG1 ILE 213 H 0.00 0.24 0.08 -0.55 8.25 8.02 3khjG1 ILE 213 HA 0.02 0.21 0.75 -0.75 4.18 4.40 3khjG1 ILE 213 HB 0.03 -0.09 0.08 -0.04 1.89 1.86 3khjG1 ILE 213 HG12 0.06 0.24 -0.04 -0.04 1.49 1.71 3khjG1 ILE 213 HG13 0.04 -0.18 -0.60 -0.04 1.21 0.42 3khjG1 ILE 213 HG23 0.03 0.01 -0.14 -0.04 0.93 0.79 3khjG1 ILE 213 HD13 0.12 0.02 -0.09 -0.04 0.88 0.88 3khjG1 GLY 214 H 0.01 0.22 -0.07 -0.55 8.43 8.05 3khjG1 GLY 214 HA2 0.00 0.07 0.35 -0.51 4.01 3.93 3khjG1 GLY 214 HA3 -0.00 0.15 0.83 -0.51 4.01 4.48 3khjG1 PRO 215 HA 0.02 0.01 0.47 -0.51 4.44 4.42 3khjG1 PRO 215 HB2 0.06 0.01 -0.04 -0.04 2.28 2.27 3khjG1 PRO 215 HB3 0.01 -0.03 0.10 -0.04 2.02 2.06 3khjG1 PRO 215 HG2 -0.01 0.16 0.02 -0.04 2.03 2.17 3khjG1 PRO 215 HG3 -0.06 -0.28 0.16 -0.04 2.03 1.80 3khjG1 PRO 215 HD2 -0.01 0.25 -0.32 -0.04 3.68 3.56 3khjG1 PRO 215 HD3 -0.02 0.08 -0.08 -0.04 3.65 3.59 3khjG1 GLY 216 H 0.02 0.16 0.19 -0.55 8.43 8.26 3khjG1 GLY 216 HA2 0.03 -0.01 0.50 -0.51 4.01 4.02 3khjG1 GLY 216 HA3 0.01 0.16 0.18 -0.51 4.01 3.85 3khjG1 THR 220 HA 0.00 -0.01 0.22 -0.75 4.39 3.85 3khjG1 THR 220 HB -0.00 -0.04 0.17 -0.04 4.32 4.42 3khjG1 THR 220 HG23 0.00 0.03 0.07 -0.04 1.22 1.28 3khjG1 THR 221 H 0.00 0.34 0.21 -0.55 8.28 8.29 3khjG1 THR 221 HA -0.00 0.03 0.56 -0.75 4.39 4.22 3khjG1 THR 221 HB 0.00 0.08 0.11 -0.04 4.32 4.47 3khjG1 THR 221 HG23 -0.00 -0.00 0.06 -0.04 1.22 1.23 3khjG1 ARG 222 H 0.00 0.15 -0.09 -0.55 8.46 7.97 3khjG1 ARG 222 HA -0.00 0.11 0.42 -0.75 4.34 4.11 3khjG1 ARG 222 HB2 0.00 -0.01 -0.03 -0.04 1.90 1.82 3khjG1 ARG 222 HB3 -0.00 0.06 -0.05 -0.04 1.80 1.76 3khjG1 ARG 222 HG2 -0.00 0.06 -0.14 -0.04 1.67 1.55 3khjG1 ARG 222 HG3 -0.00 0.01 -0.00 -0.04 1.67 1.64 3khjG1 ARG 222 HD2 0.00 0.00 -0.11 -0.04 3.22 3.08 3khjG1 ARG 222 HD3 0.00 0.03 -0.11 -0.04 3.22 3.11 3khjG1 ILE 223 H -0.00 0.14 -0.55 -0.55 8.25 7.29 3khjG1 ILE 223 HA -0.00 0.19 0.69 -0.75 4.18 4.30 3khjG1 ILE 223 HB -0.00 0.06 0.13 -0.04 1.89 2.04 3khjG1 ILE 223 HG12 0.00 0.05 -0.08 -0.04 1.49 1.42 3khjG1 ILE 223 HG13 0.00 -0.18 -0.17 -0.04 1.21 0.81 3khjG1 ILE 223 HG23 0.00 0.01 -0.09 -0.04 0.93 0.81 3khjG1 ILE 223 HD13 0.00 0.00 -0.00 -0.04 0.88 0.84 3khjG1 VAL 224 H -0.00 0.68 0.22 -0.55 8.24 8.59 3khjG1 VAL 224 HA -0.00 0.09 0.42 -0.75 4.13 3.88 3khjG1 VAL 224 HB -0.00 -0.06 0.15 -0.04 2.12 2.16 3khjG1 VAL 224 HG13 -0.00 0.00 -0.10 -0.04 0.97 0.83 3khjG1 VAL 224 HG23 -0.00 0.01 0.05 -0.04 0.95 0.97 3khjG1 ALA 225 H -0.01 0.12 0.09 -0.55 8.40 8.06 3khjG1 ALA 225 HA -0.01 0.18 0.70 -0.75 4.34 4.45 3khjG1 ALA 225 HB3 -0.02 -0.00 0.08 -0.04 1.41 1.43 3khjG1 GLY 226 H -0.01 0.10 -0.31 -0.55 8.43 7.67 3khjG1 GLY 226 HA2 -0.01 0.24 0.23 -0.51 4.01 3.96 3khjG1 GLY 226 HA3 -0.01 0.09 0.48 -0.51 4.01 4.06 3khjG1 VAL 227 H -0.01 0.32 -0.02 -0.55 8.24 7.97 3khjG1 VAL 227 HA -0.01 0.20 0.80 -0.75 4.13 4.37 3khjG1 VAL 227 HB -0.03 -0.07 -0.06 -0.04 2.12 1.92 3khjG1 VAL 227 HG13 -0.03 -0.02 -0.15 -0.04 0.97 0.72 3khjG1 VAL 227 HG23 -0.03 0.06 -0.29 -0.04 0.95 0.64 3khjG1 GLY 228 H -0.01 0.28 0.10 -0.55 8.43 8.26 3khjG1 GLY 228 HA2 0.00 -0.02 0.04 -0.51 4.01 3.52 3khjG1 GLY 228 HA3 -0.00 0.04 0.52 -0.51 4.01 4.06 3khjG1 VAL 229 H -0.01 0.81 0.30 -0.55 8.24 8.79 3khjG1 VAL 229 HA -0.02 0.19 0.79 -0.75 4.13 4.34 3khjG1 VAL 229 HB -0.02 -0.08 0.11 -0.04 2.12 2.09 3khjG1 VAL 229 HG13 -0.03 0.04 -0.14 -0.04 0.97 0.80 3khjG1 VAL 229 HG23 -0.01 -0.01 -0.16 -0.04 0.95 0.73 3khjG1 PRO 230 HA -0.08 -0.01 0.41 -0.51 4.44 4.25 3khjG1 PRO 230 HB2 -0.11 0.19 -0.44 -0.04 2.28 1.88 3khjG1 PRO 230 HB3 -0.07 0.01 -0.17 -0.04 2.02 1.75 3khjG1 PRO 230 HG2 -0.05 -0.04 0.04 -0.04 2.03 1.93 3khjG1 PRO 230 HG3 -0.04 0.10 -0.14 -0.04 2.03 1.90 3khjG1 PRO 230 HD2 -0.03 0.18 0.20 -0.04 3.68 3.99 3khjG1 PRO 230 HD3 -0.03 0.19 0.01 -0.04 3.65 3.78 3khjG1 GLN 231 H -0.21 0.03 0.21 -0.55 8.47 7.96 3khjG1 GLN 231 HA -0.14 0.13 0.19 -0.75 4.36 3.79 3khjG1 GLN 231 HB2 -0.24 -0.03 0.17 -0.04 2.15 2.01 3khjG1 GLN 231 HB3 -0.97 -0.07 0.09 -0.04 2.02 1.02 3khjG1 GLN 231 HG2 0.11 0.08 -0.03 -0.04 2.40 2.51 3khjG1 GLN 231 HG3 -0.12 -0.02 -0.06 -0.04 2.39 2.15 3khjG1 GLN 231 HE21 0.03 0.11 0.02 -0.04 6.97 7.09 3khjG1 GLN 231 HE22 0.08 -0.05 -0.13 -0.04 7.69 7.55 3khjG1 ILE 232 H -0.40 0.09 -0.02 -0.55 8.25 7.37 3khjG1 ILE 232 HA -0.23 0.10 0.36 -0.75 4.18 3.66 3khjG1 ILE 232 HB -0.25 0.18 -0.09 -0.04 1.89 1.69 3khjG1 ILE 232 HG12 -0.61 -0.26 -0.30 -0.04 1.49 0.27 3khjG1 ILE 232 HG13 -0.28 0.16 -0.30 -0.04 1.21 0.75 3khjG1 ILE 232 HG23 -0.27 0.03 -0.20 -0.04 0.93 0.44 3khjG1 ILE 232 HD13 -0.12 0.02 -0.19 -0.04 0.88 0.54 3khjG1 THR 233 H -0.13 0.25 -0.01 -0.55 8.28 7.84 3khjG1 THR 233 HA -0.04 0.12 0.47 -0.75 4.39 4.18 3khjG1 THR 233 HB -0.05 0.07 0.04 -0.04 4.32 4.33 3khjG1 THR 233 HG23 -0.02 0.04 0.04 -0.04 1.22 1.24 3khjG1 ALA 234 H -0.09 0.35 -0.38 -0.55 8.40 7.74 3khjG1 ALA 234 HA -0.04 0.13 0.54 -0.75 4.34 4.21 3khjG1 ALA 234 HB3 -0.05 0.01 0.00 -0.04 1.41 1.32 3khjG1 ILE 235 H -0.08 0.57 -0.01 -0.55 8.25 8.19 3khjG1 ILE 235 HA -0.05 0.01 0.42 -0.75 4.18 3.81 3khjG1 ILE 235 HB -0.06 0.09 0.07 -0.04 1.89 1.96 3khjG1 ILE 235 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.34 3khjG1 ILE 235 HG13 -0.05 0.03 0.05 -0.04 1.21 1.20 3khjG1 ILE 235 HG23 -0.05 0.04 -0.23 -0.04 0.93 0.65 3khjG1 ILE 235 HD13 0.01 -0.02 -0.06 -0.04 0.88 0.78 3khjG1 GLU 236 H -0.06 0.40 -0.23 -0.55 8.60 8.16 3khjG1 GLU 236 HA -0.06 0.21 0.34 -0.75 4.29 4.03 3khjG1 GLU 236 HB2 -0.02 0.18 0.15 -0.04 2.09 2.36 3khjG1 GLU 236 HB3 -0.02 -0.00 0.06 -0.04 1.99 1.99 3khjG1 GLU 236 HG2 0.00 -0.03 -0.01 -0.04 2.34 2.26 3khjG1 GLU 236 HG3 0.02 0.14 0.09 -0.04 2.34 2.55 3khjG1 LYS 237 H -0.04 0.34 -0.29 -0.55 8.42 7.88 3khjG1 LYS 237 HA -0.04 0.11 0.59 -0.75 4.32 4.23 3khjG1 LYS 237 HB2 -0.03 0.16 0.17 -0.04 1.87 2.13 3khjG1 LYS 237 HB3 -0.03 -0.18 0.04 -0.04 1.79 1.57 3khjG1 LYS 237 HG2 -0.02 -0.00 0.03 -0.04 1.46 1.43 3khjG1 LYS 237 HG3 -0.02 0.18 0.10 -0.04 1.46 1.68 3khjG1 LYS 237 HD2 -0.02 -0.14 0.06 -0.04 1.69 1.56 3khjG1 LYS 237 HD3 -0.01 0.03 0.04 -0.04 1.68 1.69 3khjG1 LYS 237 HE2 -0.01 -0.03 -0.00 -0.04 2.99 2.90 3khjG1 LYS 237 HE3 -0.02 0.04 -0.02 -0.04 2.99 2.94 3khjG1 CYS 238 H -0.05 0.44 -0.21 -0.55 8.50 8.13 3khjG1 CYS 238 HA -0.04 -0.03 0.37 -0.75 4.58 4.12 3khjG1 CYS 238 HB2 -0.05 0.12 0.04 -0.04 2.97 3.04 3khjG1 CYS 238 HB3 -0.04 -0.02 -0.14 -0.04 2.97 2.73 3khjG1 SER 239 H -0.09 0.56 -0.22 -0.55 8.46 8.16 3khjG1 SER 239 HA -0.14 0.06 0.47 -0.75 4.49 4.13 3khjG1 SER 239 HB2 -0.18 0.11 0.11 -0.04 3.95 3.95 3khjG1 SER 239 HB3 -0.34 0.03 0.08 -0.04 3.93 3.66 3khjG1 SER 240 H -0.09 0.31 -0.27 -0.55 8.46 7.87 3khjG1 SER 240 HA -0.09 0.10 0.42 -0.75 4.49 4.16 3khjG1 SER 240 HB2 -0.05 -0.04 0.11 -0.04 3.95 3.92 3khjG1 SER 240 HB3 -0.06 0.11 0.16 -0.04 3.93 4.10 3khjG1 VAL 241 H -0.05 0.22 -0.65 -0.55 8.24 7.21 3khjG1 VAL 241 HA -0.03 0.18 0.84 -0.75 4.13 4.36 3khjG1 ALA 242 H -0.04 0.28 -0.21 -0.55 8.40 7.87 3khjG1 ALA 242 HA 0.21 0.09 0.88 -0.75 4.34 4.77 3khjG1 ALA 242 HB3 0.01 0.01 -0.03 -0.04 1.41 1.37 3khjG1 SER 243 H -0.09 0.63 0.25 -0.55 8.46 8.70 3khjG1 SER 243 HA -0.02 0.20 0.57 -0.75 4.49 4.49 3khjG1 SER 243 HB2 -0.10 -0.03 0.10 -0.04 3.95 3.88 3khjG1 SER 243 HB3 -0.30 -0.01 0.12 -0.04 3.93 3.70 3khjG1 LYS 244 H -0.14 -0.03 -0.39 -0.55 8.42 7.31 3khjG1 LYS 244 HA -0.18 0.05 0.51 -0.75 4.32 3.94 3khjG1 LYS 244 HB2 -0.54 -0.05 -0.12 -0.04 1.87 1.12 3khjG1 LYS 244 HB3 -0.67 -0.03 -0.10 -0.04 1.79 0.96 3khjG1 LYS 244 HG2 -0.19 -0.02 0.03 -0.04 1.46 1.24 3khjG1 LYS 244 HG3 -0.16 0.11 0.01 -0.04 1.46 1.38 3khjG1 LYS 244 HD2 -0.12 0.01 0.05 -0.04 1.69 1.59 3khjG1 LYS 244 HD3 -0.19 -0.01 0.02 -0.04 1.68 1.46 3khjG1 LYS 244 HE2 -0.13 -0.05 -0.01 -0.04 2.99 2.76 3khjG1 LYS 244 HE3 -0.39 0.01 -0.04 -0.04 2.99 2.52 3khjG1 PHE 245 H -0.16 0.05 -0.34 -0.55 8.34 7.34 3khjG1 PHE 245 HA 0.01 0.12 0.64 -0.75 4.62 4.64 3khjG1 PHE 245 HB2 0.00 0.04 0.08 -0.04 3.15 3.23 3khjG1 PHE 245 HB3 0.01 -0.08 0.15 -0.04 3.06 3.10 3khjG1 PHE 245 HD2 -0.00 0.05 0.00 -0.04 7.28 7.29 3khjG1 PHE 245 HE2 -0.01 0.03 -0.02 -0.04 7.38 7.35 3khjG1 PHE 245 HZ -0.01 -0.04 -0.03 -0.04 7.32 7.20 3khjG1 GLY 246 H 0.20 0.07 0.07 -0.55 8.43 8.23 3khjG1 GLY 246 HA2 0.12 0.23 0.66 -0.51 4.01 4.51 3khjG1 GLY 246 HA3 0.10 -0.03 0.34 -0.51 4.01 3.92 3khjG1 ILE 247 H 0.16 0.18 -0.40 -0.55 8.25 7.64 3khjG1 ILE 247 HA 0.06 0.16 0.46 -0.75 4.18 4.11 3khjG1 ILE 247 HB 0.08 -0.00 0.05 -0.04 1.89 1.97 3khjG1 ILE 247 HG12 0.09 -0.13 0.02 -0.04 1.49 1.43 3khjG1 ILE 247 HG13 -0.04 -0.01 0.02 -0.04 1.21 1.14 3khjG1 ILE 247 HG23 0.01 0.01 -0.34 -0.04 0.93 0.57 3khjG1 ILE 247 HD13 -0.01 0.03 -0.05 -0.04 0.88 0.81 3khjG1 PRO 248 HA 0.12 0.09 0.45 -0.51 4.44 4.59 3khjG1 PRO 248 HB2 0.08 -0.02 -0.18 -0.04 2.28 2.12 3khjG1 PRO 248 HB3 0.14 0.06 0.02 -0.04 2.02 2.20 3khjG1 PRO 248 HG2 0.06 -0.03 -0.63 -0.04 2.03 1.39 3khjG1 PRO 248 HG3 0.10 0.10 -0.16 -0.04 2.03 2.02 3khjG1 PRO 248 HD2 0.05 0.07 0.15 -0.04 3.68 3.91 3khjG1 PRO 248 HD3 0.06 0.27 0.16 -0.04 3.65 4.10 3khjG1 ILE 249 H 0.08 0.14 0.22 -0.55 8.25 8.14 3khjG1 ILE 249 HA 0.01 0.29 0.99 -0.75 4.18 4.72 3khjG1 ILE 249 HB -0.04 0.07 0.16 -0.04 1.89 2.05 3khjG1 ILE 249 HG12 -0.06 -0.09 -0.23 -0.04 1.49 1.07 3khjG1 ILE 249 HG13 -0.02 0.04 -0.18 -0.04 1.21 1.00 3khjG1 ILE 249 HG23 -0.01 -0.04 -0.22 -0.04 0.93 0.61 3khjG1 ILE 249 HD13 -0.10 0.05 -0.13 -0.04 0.88 0.66 3khjG1 ILE 250 H 0.02 0.87 0.34 -0.55 8.25 8.93 3khjG1 ILE 250 HA 0.05 0.31 0.92 -0.75 4.18 4.71 3khjG1 ILE 250 HB 0.03 -0.11 0.03 -0.04 1.89 1.80 3khjG1 ILE 250 HG12 0.03 -0.05 -0.23 -0.04 1.49 1.20 3khjG1 ILE 250 HG13 0.04 0.08 -0.28 -0.04 1.21 1.01 3khjG1 ILE 250 HG23 0.03 -0.03 -0.37 -0.04 0.93 0.52 3khjG1 ILE 250 HD13 0.03 0.05 -0.31 -0.04 0.88 0.61 3khjG1 ALA 251 H 0.06 0.66 0.30 -0.55 8.40 8.87 3khjG1 ALA 251 HA 0.05 0.11 0.67 -0.75 4.34 4.41 3khjG1 ALA 251 HB3 0.11 -0.01 0.09 -0.04 1.41 1.57 3khjG1 ASP 252 H 0.04 0.88 0.43 -0.55 8.40 9.21 3khjG1 ASP 252 HA 0.04 0.04 0.97 -0.75 4.63 4.92 3khjG1 ASP 252 HB2 0.03 -0.01 -0.16 -0.04 2.71 2.53 3khjG1 ASP 252 HB3 0.03 0.08 -0.01 -0.04 2.70 2.76 3khjG1 GLY 253 H 0.04 0.30 0.21 -0.55 8.43 8.43 3khjG1 GLY 253 HA2 0.03 -0.16 0.44 -0.51 4.01 3.81 3khjG1 GLY 253 HA3 0.05 0.31 0.66 -0.51 4.01 4.51 3khjG1 GLY 254 H 0.05 0.04 0.06 -0.55 8.43 8.03 3khjG1 GLY 254 HA2 0.11 -0.06 0.20 -0.51 4.01 3.75 3khjG1 GLY 254 HA3 0.32 0.17 0.54 -0.51 4.01 4.53 3khjG1 ILE 255 H -0.01 0.06 -0.28 -0.55 8.25 7.47 3khjG1 ILE 255 HA -0.37 0.06 0.49 -0.75 4.18 3.61 3khjG1 ILE 255 HB -0.09 -0.11 0.02 -0.04 1.89 1.66 3khjG1 ILE 255 HG12 -0.02 -0.09 -0.17 -0.04 1.49 1.17 3khjG1 ILE 255 HG13 -0.05 0.09 -0.17 -0.04 1.21 1.03 3khjG1 ILE 255 HG23 -0.17 0.01 -0.20 -0.04 0.93 0.53 3khjG1 ILE 255 HD13 -0.22 0.02 -0.24 -0.04 0.88 0.39 3khjG1 ARG 256 H -0.24 -0.02 0.27 -0.55 8.46 7.91 3khjG1 ARG 256 HA -0.27 0.16 0.81 -0.75 4.34 4.28 3khjG1 ARG 256 HB2 -0.29 -0.01 0.05 -0.04 1.90 1.61 3khjG1 ARG 256 HB3 -0.77 0.05 0.01 -0.04 1.80 1.05 3khjG1 ARG 256 HG2 -0.18 0.03 -0.01 -0.04 1.67 1.47 3khjG1 ARG 256 HG3 -0.11 -0.04 -0.38 -0.04 1.67 1.09 3khjG1 ARG 256 HD2 -0.17 0.04 -0.02 -0.04 3.22 3.02 3khjG1 ARG 256 HD3 -0.08 0.01 -0.03 -0.04 3.22 3.08 3khjG1 TYR 257 H -0.15 -0.03 0.25 -0.55 8.29 7.81 3khjG1 TYR 257 HA -0.05 0.30 0.84 -0.75 4.56 4.89 3khjG1 TYR 257 HB2 -0.07 -0.07 0.07 -0.04 3.06 2.95 3khjG1 TYR 257 HB3 -0.05 0.02 0.13 -0.04 2.98 3.04 3khjG1 TYR 257 HD2 -0.03 -0.02 0.02 -0.04 7.15 7.07 3khjG1 TYR 257 HE2 -0.01 0.03 -0.02 -0.04 6.85 6.80 3khjG1 SER 258 H 0.09 0.28 0.13 -0.55 8.46 8.42 3khjG1 SER 258 HA -0.02 0.08 0.38 -0.75 4.49 4.18 3khjG1 SER 258 HB2 -0.01 0.11 0.15 -0.04 3.95 4.16 3khjG1 SER 258 HB3 0.01 0.04 0.08 -0.04 3.93 4.01 3khjG1 GLY 259 H 0.03 0.06 -0.27 -0.55 8.43 7.70 3khjG1 GLY 259 HA2 -0.01 0.18 0.44 -0.51 4.01 4.11 3khjG1 GLY 259 HA3 -0.01 0.10 0.25 -0.51 4.01 3.84 3khjG1 ASP 260 H -0.07 0.26 -0.23 -0.55 8.40 7.80 3khjG1 ASP 260 HA -0.19 0.11 0.46 -0.75 4.63 4.26 3khjG1 ASP 260 HB2 -0.40 0.08 0.16 -0.04 2.71 2.51 3khjG1 ASP 260 HB3 -1.40 0.03 0.02 -0.04 2.70 1.30 3khjG1 ILE 261 H -0.11 0.23 -0.32 -0.55 8.25 7.50 3khjG1 ILE 261 HA -0.05 0.03 0.43 -0.75 4.18 3.83 3khjG1 ILE 261 HB -0.03 0.25 0.13 -0.04 1.89 2.20 3khjG1 ILE 261 HG12 -0.05 -0.00 -0.06 -0.04 1.49 1.33 3khjG1 ILE 261 HG13 -0.09 -0.12 -0.04 -0.04 1.21 0.92 3khjG1 ILE 261 HG23 0.00 0.02 -0.17 -0.04 0.93 0.75 3khjG1 ILE 261 HD13 -0.03 0.00 -0.06 -0.04 0.88 0.75 3khjG1 GLY 262 H -0.00 0.26 -0.15 -0.55 8.43 7.99 3khjG1 GLY 262 HA2 0.05 0.10 0.38 -0.51 4.01 4.04 3khjG1 GLY 262 HA3 0.04 0.09 0.26 -0.51 4.01 3.89 3khjG1 LYS 263 H 0.05 0.35 -0.23 -0.55 8.42 8.03 3khjG1 LYS 263 HA 0.10 0.08 0.32 -0.75 4.32 4.06 3khjG1 LYS 263 HB2 0.21 -0.01 0.14 -0.04 1.87 2.17 3khjG1 LYS 263 HB3 0.21 -0.04 -0.06 -0.04 1.79 1.86 3khjG1 LYS 263 HG2 0.06 -0.03 -0.03 -0.04 1.46 1.42 3khjG1 LYS 263 HG3 0.05 0.21 0.04 -0.04 1.46 1.72 3khjG1 LYS 263 HD2 0.21 -0.20 -0.00 -0.04 1.69 1.65 3khjG1 LYS 263 HD3 0.10 0.03 0.01 -0.04 1.68 1.78 3khjG1 LYS 263 HE2 0.05 0.39 0.12 -0.04 2.99 3.51 3khjG1 LYS 263 HE3 0.03 -0.11 0.03 -0.04 2.99 2.90 3khjG1 ALA 264 H 0.19 0.48 -0.22 -0.55 8.40 8.30 3khjG1 ALA 264 HA 0.19 -0.01 0.33 -0.75 4.34 4.10 3khjG1 ALA 264 HB3 0.29 -0.00 0.04 -0.04 1.41 1.69 3khjG1 LEU 265 H 0.13 0.44 -0.21 -0.55 8.37 8.19 3khjG1 LEU 265 HA 0.22 0.10 0.42 -0.75 4.35 4.34 3khjG1 LEU 265 HB2 0.12 0.03 0.07 -0.04 1.64 1.82 3khjG1 LEU 265 HB3 0.18 0.06 -0.04 -0.04 1.64 1.80 3khjG1 LEU 265 HG 0.09 0.07 -0.04 -0.04 1.64 1.73 3khjG1 LEU 265 HD13 0.05 -0.03 -0.11 -0.04 0.93 0.79 3khjG1 LEU 265 HD23 0.13 -0.02 -0.38 -0.04 0.89 0.58 3khjG1 ALA 266 H 0.15 0.49 -0.20 -0.55 8.40 8.29 3khjG1 ALA 266 HA 0.28 0.08 0.21 -0.75 4.34 4.16 3khjG1 ALA 266 HB3 0.14 -0.01 -0.01 -0.04 1.41 1.50 3khjG1 VAL 267 H 0.11 0.20 -0.45 -0.55 8.24 7.56 3khjG1 VAL 267 HA 0.09 0.08 0.42 -0.75 4.13 3.96 3khjG1 VAL 267 HB 0.02 0.05 0.09 -0.04 2.12 2.24 3khjG1 VAL 267 HG13 -0.03 0.00 -0.16 -0.04 0.97 0.75 3khjG1 VAL 267 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 3khjG1 GLY 268 H -0.01 0.07 -0.17 -0.55 8.43 7.78 3khjG1 GLY 268 HA2 -0.90 0.09 0.15 -0.51 4.01 2.84 3khjG1 GLY 268 HA3 -0.37 0.04 0.59 -0.51 4.01 3.76 3khjG1 ALA 269 H 0.04 0.17 0.23 -0.55 8.40 8.30 3khjG1 ALA 269 HA 0.02 0.05 0.71 -0.75 4.34 4.36 3khjG1 ALA 269 HB3 0.09 -0.03 -0.10 -0.04 1.41 1.33 3khjG1 SER 270 H 0.17 0.41 0.40 -0.55 8.46 8.89 3khjG1 SER 270 HA 0.39 0.17 0.81 -0.75 4.49 5.10 3khjG1 SER 270 HB2 0.18 0.02 0.12 -0.04 3.95 4.22 3khjG1 SER 270 HB3 0.19 -0.00 0.09 -0.04 3.93 4.16 3khjG1 SER 271 H 0.11 0.34 0.27 -0.55 8.46 8.64 3khjG1 SER 271 HA 0.07 0.20 0.69 -0.75 4.49 4.69 3khjG1 SER 271 HB2 0.04 -0.00 -0.20 -0.04 3.95 3.75 3khjG1 SER 271 HB3 0.06 0.11 -0.29 -0.04 3.93 3.77 3khjG1 VAL 272 H 0.04 0.70 0.26 -0.55 8.24 8.70 3khjG1 VAL 272 HA 0.05 0.20 1.09 -0.75 4.13 4.72 3khjG1 VAL 272 HB 0.02 -0.06 -0.04 -0.04 2.12 2.00 3khjG1 VAL 272 HG13 0.06 -0.00 -0.09 -0.04 0.97 0.90 3khjG1 VAL 272 HG23 0.01 -0.00 0.04 -0.04 0.95 0.96 3khjG1 MET 273 H 0.04 0.88 0.26 -0.55 8.47 9.10 3khjG1 MET 273 HA 0.02 0.24 0.86 -0.75 4.52 4.88 3khjG1 MET 273 HB2 0.03 0.06 -0.18 -0.04 2.15 2.01 3khjG1 MET 273 HB3 0.02 -0.16 0.08 -0.04 2.03 1.94 3khjG1 MET 273 HG2 0.01 -0.08 -0.34 -0.04 2.63 2.19 3khjG1 MET 273 HG3 0.02 0.08 -0.33 -0.04 2.56 2.29 3khjG1 MET 273 HE3 0.02 0.01 -0.20 -0.04 2.10 1.89 3khjG1 ILE 274 H 0.00 0.88 0.34 -0.55 8.25 8.92 3khjG1 ILE 274 HA -0.02 0.05 0.94 -0.75 4.18 4.41 3khjG1 ILE 274 HB -0.03 -0.12 -0.08 -0.04 1.89 1.61 3khjG1 ILE 274 HG12 -0.01 0.11 0.01 -0.04 1.49 1.56 3khjG1 ILE 274 HG13 -0.01 -0.03 0.03 -0.04 1.21 1.16 3khjG1 ILE 274 HG23 -0.03 0.01 -0.22 -0.04 0.93 0.65 3khjG1 ILE 274 HD13 -0.02 -0.00 -0.17 -0.04 0.88 0.65 3khjG1 GLY 275 H -0.02 0.07 0.15 -0.55 8.43 8.08 3khjG1 GLY 275 HA2 -0.01 0.19 0.89 -0.51 4.01 4.57 3khjG1 GLY 275 HA3 -0.01 0.06 0.33 -0.51 4.01 3.87 3khjG1 SER 276 H -0.03 0.15 0.19 -0.55 8.46 8.23 3khjG1 SER 276 HA -0.01 0.13 0.30 -0.75 4.49 4.15 3khjG1 SER 276 HB2 -0.02 0.09 0.12 -0.04 3.95 4.10 3khjG1 SER 276 HB3 -0.02 0.02 0.15 -0.04 3.93 4.03 3khjG1 ILE 277 H -0.04 -0.02 -0.35 -0.55 8.25 7.28 3khjG1 ILE 277 HA -0.05 0.16 0.44 -0.75 4.18 3.98 3khjG1 ILE 277 HB -0.04 0.01 -0.17 -0.04 1.89 1.65 3khjG1 ILE 277 HG12 -0.11 0.12 -0.08 -0.04 1.49 1.38 3khjG1 ILE 277 HG13 -0.07 -0.20 -0.01 -0.04 1.21 0.88 3khjG1 ILE 277 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.81 3khjG1 ILE 277 HD13 -0.08 0.00 -0.29 -0.04 0.88 0.47 3khjG1 LEU 278 H -0.02 0.34 -0.31 -0.55 8.37 7.82 3khjG1 LEU 278 HA -0.03 0.15 0.80 -0.75 4.35 4.52 3khjG1 LEU 278 HB2 -0.01 0.10 -0.00 -0.04 1.64 1.68 3khjG1 LEU 278 HB3 -0.01 0.02 0.10 -0.04 1.64 1.71 3khjG1 LEU 278 HG -0.02 -0.09 -0.26 -0.04 1.64 1.22 3khjG1 LEU 278 HD13 -0.01 0.02 -0.09 -0.04 0.93 0.82 3khjG1 LEU 278 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.78 3khjG1 ALA 279 H -0.01 0.20 -0.36 -0.55 8.40 7.68 3khjG1 ALA 279 HA 0.03 0.17 0.29 -0.75 4.34 4.07 3khjG1 ALA 279 HB3 0.03 -0.01 0.03 -0.04 1.41 1.42 3khjG1 GLY 280 H -0.01 0.05 -0.27 -0.55 8.43 7.65 3khjG1 GLY 280 HA2 0.05 0.24 0.53 -0.51 4.01 4.33 3khjG1 GLY 280 HA3 -0.01 0.25 0.27 -0.51 4.01 4.00 3khjG1 THR 281 H -0.02 0.25 -0.40 -0.55 8.28 7.56 3khjG1 THR 281 HA -0.19 -0.04 0.54 -0.75 4.39 3.94 3khjG1 THR 281 HB -0.05 -0.19 0.05 -0.04 4.32 4.09 3khjG1 THR 281 HG23 -0.08 -0.01 -0.12 -0.04 1.22 0.97 3khjG1 GLU 282 H -0.01 0.66 0.37 -0.55 8.60 9.07 3khjG1 GLU 282 HA 0.21 0.16 0.31 -0.75 4.29 4.21 3khjG1 GLU 282 HB2 0.23 -0.01 0.03 -0.04 2.09 2.29 3khjG1 GLU 282 HB3 0.06 -0.15 0.09 -0.04 1.99 1.95 3khjG1 GLU 282 HG2 0.07 -0.04 -0.03 -0.04 2.34 2.30 3khjG1 GLU 282 HG3 0.05 0.06 -0.03 -0.04 2.34 2.38 3khjG1 GLU 283 H 0.01 -0.10 -0.19 -0.55 8.60 7.77 3khjG1 GLU 283 HA -0.02 0.13 0.42 -0.75 4.29 4.06 3khjG1 GLU 283 HB2 -0.01 -0.08 0.00 -0.04 2.09 1.96 3khjG1 GLU 283 HB3 -0.02 -0.01 -0.29 -0.04 1.99 1.63 3khjG1 GLU 283 HG2 -0.01 0.08 0.02 -0.04 2.34 2.39 3khjG1 GLU 283 HG3 -0.01 0.08 -0.04 -0.04 2.34 2.34 3khjG1 SER 284 H 0.01 0.13 -0.38 -0.55 8.46 7.68 3khjG1 SER 284 HA 0.01 0.03 0.58 -0.75 4.49 4.35 3khjG1 SER 284 HB2 0.04 0.09 0.19 -0.04 3.95 4.23 3khjG1 SER 284 HB3 0.02 -0.10 0.15 -0.04 3.93 3.96 3khjG1 PRO 285 HA 0.02 -0.00 0.35 -0.51 4.44 4.30 3khjG1 PRO 285 HB2 0.16 0.08 -0.08 -0.04 2.28 2.39 3khjG1 PRO 285 HB3 0.08 -0.06 0.05 -0.04 2.02 2.04 3khjG1 PRO 285 HG2 0.00 0.17 -0.29 -0.04 2.03 1.87 3khjG1 PRO 285 HG3 0.05 -0.12 -0.15 -0.04 2.03 1.77 3khjG1 PRO 285 HD2 0.04 0.23 -0.50 -0.04 3.68 3.41 3khjG1 PRO 285 HD3 0.02 0.05 -0.23 -0.04 3.65 3.45 3khjG1 GLY 286 H -0.03 0.01 0.15 -0.55 8.43 8.01 3khjG1 GLY 286 HA2 -0.29 0.09 0.39 -0.51 4.01 3.70 3khjG1 GLY 286 HA3 -0.30 0.21 0.79 -0.51 4.01 4.19 3khjG1 GLU 287 H -0.67 0.25 0.29 -0.55 8.60 7.93 3khjG1 GLU 287 HA -0.18 0.18 0.95 -0.75 4.29 4.48 3khjG1 GLU 287 HB2 -0.86 -0.03 0.07 -0.04 2.09 1.22 3khjG1 GLU 287 HB3 -0.13 0.05 0.08 -0.04 1.99 1.95 3khjG1 GLU 287 HG2 -0.12 0.04 -0.02 -0.04 2.34 2.20 3khjG1 GLU 287 HG3 -0.27 -0.08 -0.29 -0.04 2.34 1.66 3khjG1 LYS 288 H -0.10 0.09 0.17 -0.55 8.42 8.03 3khjG1 LYS 288 HA -0.08 0.27 0.58 -0.75 4.32 4.33 3khjG1 LYS 288 HB2 -0.10 -0.03 0.12 -0.04 1.87 1.82 3khjG1 LYS 288 HB3 -0.16 -0.03 0.02 -0.04 1.79 1.59 3khjG1 LYS 288 HG2 -0.49 -0.04 -0.01 -0.04 1.46 0.88 3khjG1 LYS 288 HG3 -0.26 0.06 -0.05 -0.04 1.46 1.17 3khjG1 LYS 288 HD2 -0.13 -0.02 0.05 -0.04 1.69 1.56 3khjG1 LYS 288 HD3 -0.19 -0.02 0.01 -0.04 1.68 1.44 3khjG1 LYS 288 HE2 -0.09 0.13 -0.01 -0.04 2.99 2.99 3khjG1 LYS 288 HE3 -0.10 -0.18 0.18 -0.04 2.99 2.84 3khjG1 GLU 289 H 0.05 0.43 0.44 -0.55 8.60 8.97 3khjG1 GLU 289 HA 0.05 0.09 0.53 -0.75 4.29 4.21 3khjG1 GLU 289 HB2 0.03 -0.01 0.02 -0.04 2.09 2.09 3khjG1 GLU 289 HB3 0.20 0.11 -0.11 -0.04 1.99 2.15 3khjG1 GLU 289 HG2 0.28 0.12 -0.16 -0.04 2.34 2.55 3khjG1 GLU 289 HG3 0.15 -0.11 -0.17 -0.04 2.34 2.17 3khjG1 LEU 290 H 0.03 0.20 0.09 -0.55 8.37 8.14 3khjG1 LEU 290 HA 0.08 0.19 0.76 -0.75 4.35 4.63 3khjG1 ILE 291 H 0.20 0.53 0.13 -0.55 8.25 8.56 3khjG1 ILE 291 HA 0.02 0.16 0.87 -0.75 4.18 4.48 3khjG1 ILE 291 HB -0.03 0.01 0.12 -0.04 1.89 1.95 3khjG1 ILE 291 HG12 -0.07 0.05 -0.12 -0.04 1.49 1.30 3khjG1 ILE 291 HG13 0.03 -0.08 -0.55 -0.04 1.21 0.56 3khjG1 ILE 291 HG23 -0.10 -0.00 -0.09 -0.04 0.93 0.69 3khjG1 ILE 291 HD13 -0.28 -0.00 -0.12 -0.04 0.88 0.44 3khjG1 GLY 292 H 0.02 0.21 -0.00 -0.55 8.43 8.12 3khjG1 GLY 292 HA2 0.02 0.04 0.37 -0.51 4.01 3.94 3khjG1 GLY 292 HA3 0.05 0.06 0.54 -0.51 4.01 4.15 3khjG1 ASP 293 H 0.09 0.20 0.28 -0.55 8.40 8.42 3khjG1 ASP 293 HA 0.03 0.17 0.76 -0.75 4.63 4.84 3khjG1 ASP 293 HB2 0.02 0.00 0.06 -0.04 2.71 2.76 3khjG1 ASP 293 HB3 0.03 0.05 -0.15 -0.04 2.70 2.59 3khjG1 THR 294 H 0.11 0.16 0.22 -0.55 8.28 8.22 3khjG1 THR 294 HA 0.00 0.23 1.01 -0.75 4.39 4.88 3khjG1 THR 294 HB -0.14 0.07 0.11 -0.04 4.32 4.32 3khjG1 THR 294 HG23 -0.01 -0.00 -0.07 -0.04 1.22 1.10 3khjG1 VAL 295 H -0.04 0.14 0.20 -0.55 8.24 7.99 3khjG1 VAL 295 HA 0.02 0.24 0.66 -0.75 4.13 4.30 3khjG1 VAL 295 HB -0.01 -0.03 0.13 -0.04 2.12 2.17 3khjG1 VAL 295 HG13 -0.24 0.01 -0.02 -0.04 0.97 0.68 3khjG1 VAL 295 HG23 -0.06 0.00 -0.01 -0.04 0.95 0.84 3khjG1 TYR 296 H 0.14 0.67 0.49 -0.55 8.29 9.04 3khjG1 TYR 296 HA 0.06 0.14 0.94 -0.75 4.56 4.95 3khjG1 TYR 296 HB2 0.03 0.01 0.00 -0.04 3.06 3.06 3khjG1 TYR 296 HB3 0.03 -0.00 -0.06 -0.04 2.98 2.91 3khjG1 TYR 296 HD2 0.03 -0.00 -0.26 -0.04 7.15 6.88 3khjG1 TYR 296 HE2 0.02 0.01 -0.04 -0.04 6.85 6.81 3khjG1 LYS 297 H 0.14 0.55 0.28 -0.55 8.42 8.84 3khjG1 LYS 297 HA -0.09 0.42 1.00 -0.75 4.32 4.89 3khjG1 LYS 297 HB2 -0.02 0.02 0.11 -0.04 1.87 1.94 3khjG1 LYS 297 HB3 -0.28 0.09 -0.02 -0.04 1.79 1.54 3khjG1 LYS 297 HG2 -0.10 -0.05 -0.39 -0.04 1.46 0.89 3khjG1 LYS 297 HG3 0.06 -0.14 -0.32 -0.04 1.46 1.02 3khjG1 LYS 297 HD2 0.08 -0.04 -0.22 -0.04 1.69 1.47 3khjG1 LYS 297 HD3 -0.02 0.25 -0.23 -0.04 1.68 1.63 3khjG1 LYS 297 HE2 0.16 -0.22 -0.27 -0.04 2.99 2.62 3khjG1 LYS 297 HE3 0.10 0.28 -0.26 -0.04 2.99 3.07 3khjG1 TYR 298 H -0.34 0.35 0.25 -0.55 8.29 8.00 3khjG1 TYR 298 HA -0.27 0.33 0.99 -0.75 4.56 4.86 3khjG1 TYR 298 HB2 -0.07 -0.03 0.06 -0.04 3.06 2.98 3khjG1 TYR 298 HB3 -0.08 -0.02 -0.06 -0.04 2.98 2.79 3khjG1 TYR 298 HD2 -0.05 -0.01 -0.15 -0.04 7.15 6.90 3khjG1 TYR 298 HE2 -0.03 0.07 -0.14 -0.04 6.85 6.71 3khjG1 TYR 299 H 0.16 0.26 0.11 -0.55 8.29 8.28 3khjG1 TYR 299 HA -0.02 0.20 0.72 -0.75 4.56 4.70 3khjG1 TYR 299 HB2 0.03 -0.05 -0.00 -0.04 3.06 3.00 3khjG1 TYR 299 HB3 0.00 -0.00 -0.01 -0.04 2.98 2.93 3khjG1 TYR 299 HD2 -0.00 -0.01 -0.15 -0.04 7.15 6.94 3khjG1 TYR 299 HE2 -0.01 0.08 -0.25 -0.04 6.85 6.63 3khjG1 GLU 332 HA 0.08 -0.11 0.21 -0.75 4.29 3.71 3khjG1 GLU 332 HB2 0.18 -0.18 1.20 -0.04 2.09 3.25 3khjG1 GLU 332 HB3 0.11 0.05 -76.00 -0.04 1.99 -73.89 3khjG1 GLU 332 HG2 0.08 0.05 -0.90 -0.04 2.34 1.53 3khjG1 GLU 332 HG3 0.06 0.01 -0.13 -0.04 2.34 2.24 3khjG1 GLY 333 H 0.20 0.05 0.08 -0.55 8.43 8.21 3khjG1 GLY 333 HA2 0.09 0.23 0.86 -0.51 4.01 4.68 3khjG1 GLY 333 HA3 0.11 -0.01 0.35 -0.51 4.01 3.96 3khjG1 ARG 334 H 0.11 0.22 0.21 -0.55 8.46 8.45 3khjG1 ARG 334 HA 0.10 0.45 0.95 -0.75 4.34 5.08 3khjG1 ARG 334 HB2 -0.02 -0.05 -0.01 -0.04 1.90 1.78 3khjG1 ARG 334 HB3 0.08 -0.02 -0.07 -0.04 1.80 1.75 3khjG1 ARG 334 HG2 0.07 0.00 -0.23 -0.04 1.67 1.46 3khjG1 ARG 334 HG3 0.06 0.07 -0.47 -0.04 1.67 1.29 3khjG1 ARG 334 HD2 -0.18 -0.02 -0.12 -0.04 3.22 2.86 3khjG1 ARG 334 HD3 -0.06 0.01 -0.13 -0.04 3.22 2.99 3khjG1 VAL 335 H 0.16 0.47 0.29 -0.55 8.24 8.62 3khjG1 VAL 335 HA 0.19 0.07 0.68 -0.75 4.13 4.32 3khjG1 VAL 335 HB 0.17 -0.00 -0.12 -0.04 2.12 2.12 3khjG1 VAL 335 HG13 0.15 0.03 -0.18 -0.04 0.97 0.94 3khjG1 VAL 335 HG23 0.07 0.01 -0.01 -0.04 0.95 0.99 3khjG1 LYS 336 H 0.10 0.09 0.13 -0.55 8.42 8.18 3khjG1 LYS 336 HA -0.45 0.11 0.54 -0.75 4.32 3.77 3khjG1 LYS 336 HB2 -0.06 -0.06 0.13 -0.04 1.87 1.84 3khjG1 LYS 336 HB3 -0.08 -0.02 0.04 -0.04 1.79 1.69 3khjG1 LYS 336 HG2 -0.25 0.16 0.07 -0.04 1.46 1.40 3khjG1 LYS 336 HG3 -0.61 -0.02 0.05 -0.04 1.46 0.83 3khjG1 LYS 336 HD2 -0.11 -0.03 0.02 -0.04 1.69 1.53 3khjG1 LYS 336 HD3 -0.06 -0.05 0.01 -0.04 1.68 1.54 3khjG1 LYS 336 HE2 -0.07 -0.04 -0.10 -0.04 2.99 2.73 3khjG1 LYS 336 HE3 -0.08 0.14 -0.02 -0.04 2.99 2.99 3khjG1 TYR 337 H -0.10 0.58 0.32 -0.55 8.29 8.54 3khjG1 TYR 337 HA -0.06 0.28 0.55 -0.75 4.56 4.58 3khjG1 TYR 337 HB2 -0.07 -0.01 -0.15 -0.04 3.06 2.78 3khjG1 TYR 337 HB3 -0.11 -0.03 0.09 -0.04 2.98 2.89 3khjG1 TYR 337 HD2 -0.05 0.10 -0.11 -0.04 7.15 7.05 3khjG1 TYR 337 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 3khjG1 LYS 338 H -0.46 0.52 0.08 -0.55 8.42 8.01 3khjG1 LYS 338 HA -0.22 0.18 0.73 -0.75 4.32 4.26 3khjG1 LYS 338 HB2 -0.21 -0.07 -0.22 -0.04 1.87 1.33 3khjG1 LYS 338 HB3 -0.15 -0.03 -0.08 -0.04 1.79 1.48 3khjG1 LYS 338 HG2 -0.09 0.01 -0.10 -0.04 1.46 1.24 3khjG1 LYS 338 HG3 -0.10 0.17 -0.18 -0.04 1.46 1.31 3khjG1 LYS 338 HD2 -0.07 -0.23 -0.16 -0.04 1.69 1.20 3khjG1 LYS 338 HD3 -0.07 0.07 -0.02 -0.04 1.68 1.62 3khjG1 LYS 338 HE2 -0.04 0.04 0.03 -0.04 2.99 2.98 3khjG1 LYS 338 HE3 -0.05 -0.01 -0.01 -0.04 2.99 2.88 3khjG1 GLY 339 H -1.00 0.18 0.14 -0.55 8.43 7.20 3khjG1 GLY 339 HA2 -0.54 0.07 0.26 -0.51 4.01 3.29 3khjG1 GLY 339 HA3 -0.26 0.21 0.89 -0.51 4.01 4.34 3khjG1 GLU 340 H -0.07 0.21 0.17 -0.55 8.60 8.37 3khjG1 GLU 340 HA -0.02 0.08 0.75 -0.75 4.29 4.35 3khjG1 MET 341 H -0.02 0.20 0.20 -0.55 8.47 8.31 3khjG1 MET 341 HA -0.03 0.12 0.41 -0.75 4.52 4.26 3khjG1 MET 341 HB2 -0.01 0.05 0.06 -0.04 2.15 2.20 3khjG1 MET 341 HB3 -0.02 -0.03 0.11 -0.04 2.03 2.05 3khjG1 MET 341 HG2 -0.01 -0.03 0.08 -0.04 2.63 2.63 3khjG1 MET 341 HG3 -0.00 0.07 -0.23 -0.04 2.56 2.36 3khjG1 MET 341 HE3 0.00 0.01 -0.27 -0.04 2.10 1.79 3khjG1 GLU 342 H -0.01 0.06 -0.26 -0.55 8.60 7.84 3khjG1 GLU 342 HA 0.02 0.15 0.32 -0.75 4.29 4.02 3khjG1 GLU 342 HB2 -0.00 0.03 0.07 -0.04 2.09 2.14 3khjG1 GLU 342 HB3 -0.02 -0.03 0.03 -0.04 1.99 1.93 3khjG1 GLU 342 HG2 -0.01 -0.00 -0.13 -0.04 2.34 2.15 3khjG1 GLU 342 HG3 0.02 0.07 0.02 -0.04 2.34 2.40 3khjG1 GLY 343 H -0.02 0.16 -0.21 -0.55 8.43 7.81 3khjG1 GLY 343 HA2 0.01 0.12 0.43 -0.51 4.01 4.06 3khjG1 GLY 343 HA3 -0.02 0.10 0.26 -0.51 4.01 3.83 3khjG1 VAL 344 H -0.00 0.19 -0.28 -0.55 8.24 7.60 3khjG1 VAL 344 HA 0.01 0.08 0.45 -0.75 4.13 3.92 3khjG1 VAL 344 HB -0.01 0.07 0.08 -0.04 2.12 2.21 3khjG1 VAL 344 HG13 -0.02 0.03 -0.12 -0.04 0.97 0.82 3khjG1 VAL 344 HG23 -0.05 0.04 -0.04 -0.04 0.95 0.86 3khjG1 VAL 345 H 0.02 0.58 -0.07 -0.55 8.24 8.22 3khjG1 VAL 345 HA 0.01 -0.01 0.41 -0.75 4.13 3.78 3khjG1 VAL 345 HB 0.04 0.12 0.08 -0.04 2.12 2.32 3khjG1 VAL 345 HG13 0.02 0.01 -0.12 -0.04 0.97 0.84 3khjG1 VAL 345 HG23 0.01 0.01 -0.04 -0.04 0.95 0.89 3khjG1 TYR 346 H 0.15 0.45 -0.25 -0.55 8.29 8.09 3khjG1 TYR 346 HA -0.01 0.05 0.43 -0.75 4.56 4.28 3khjG1 TYR 346 HB2 -0.01 0.15 0.16 -0.04 3.06 3.32 3khjG1 TYR 346 HB3 -0.01 0.10 0.16 -0.04 2.98 3.19 3khjG1 TYR 346 HD2 -0.01 0.03 -0.06 -0.04 7.15 7.07 3khjG1 TYR 346 HE2 -0.01 0.02 -0.02 -0.04 6.85 6.80 3khjG1 GLN 347 H 0.12 0.43 -0.30 -0.55 8.47 8.16 3khjG1 GLN 347 HA -0.00 0.05 0.45 -0.75 4.36 4.10 3khjG1 GLN 347 HB2 0.08 0.18 0.19 -0.04 2.15 2.55 3khjG1 GLN 347 HB3 0.03 0.03 0.08 -0.04 2.02 2.12 3khjG1 GLN 347 HG2 0.05 0.01 0.06 -0.04 2.40 2.48 3khjG1 GLN 347 HG3 0.04 0.01 0.03 -0.04 2.39 2.43 3khjG1 GLN 347 HE21 0.02 -0.07 0.01 -0.04 6.97 6.89 3khjG1 GLN 347 HE22 0.02 0.06 0.01 -0.04 7.69 7.74 3khjG1 LEU 348 H 0.00 0.43 -0.17 -0.55 8.37 8.08 3khjG1 LEU 348 HA -0.02 -0.09 0.46 -0.75 4.35 3.95 3khjG1 LEU 348 HB2 -0.01 0.14 0.12 -0.04 1.64 1.84 3khjG1 LEU 348 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 3khjG1 LEU 348 HG -0.01 0.23 0.01 -0.04 1.64 1.83 3khjG1 LEU 348 HD13 -0.02 -0.02 -0.17 -0.04 0.93 0.68 3khjG1 LEU 348 HD23 -0.02 -0.04 -0.14 -0.04 0.89 0.64 3khjG1 VAL 349 H -0.05 0.66 -0.10 -0.55 8.24 8.19 3khjG1 VAL 349 HA -0.04 0.04 0.51 -0.75 4.13 3.89 3khjG1 VAL 349 HB -0.12 0.08 0.16 -0.04 2.12 2.20 3khjG1 VAL 349 HG13 -0.08 0.01 -0.11 -0.04 0.97 0.76 3khjG1 VAL 349 HG23 -0.02 0.03 -0.00 -0.04 0.95 0.91 3khjG1 GLY 350 H -0.20 0.58 -0.05 -0.55 8.43 8.21 3khjG1 GLY 350 HA2 -0.15 0.06 0.39 -0.51 4.01 3.80 3khjG1 GLY 350 HA3 -0.20 0.10 0.31 -0.51 4.01 3.71 3khjG1 GLY 351 H -0.05 0.38 -0.38 -0.55 8.43 7.83 3khjG1 GLY 351 HA2 -0.00 0.04 0.51 -0.51 4.01 4.04 3khjG1 GLY 351 HA3 -0.01 -0.03 0.24 -0.51 4.01 3.70 3khjG1 LEU 352 H -0.03 0.40 -0.18 -0.55 8.37 8.01 3khjG1 LEU 352 HA 0.01 -0.04 0.53 -0.75 4.35 4.10 3khjG1 LEU 352 HB2 -0.02 0.10 0.21 -0.04 1.64 1.89 3khjG1 LEU 352 HB3 -0.02 0.13 0.04 -0.04 1.64 1.75 3khjG1 LEU 352 HG 0.01 -0.12 -0.09 -0.04 1.64 1.40 3khjG1 LEU 352 HD13 -0.00 0.02 -0.06 -0.04 0.93 0.84 3khjG1 LEU 352 HD23 0.02 0.00 -0.05 -0.04 0.89 0.81 3khjG1 ARG 353 H -0.04 0.60 -0.06 -0.55 8.46 8.41 3khjG1 ARG 353 HA -0.03 0.08 0.38 -0.75 4.34 4.02 3khjG1 ARG 353 HB2 -0.06 0.06 0.15 -0.04 1.90 2.01 3khjG1 ARG 353 HB3 -0.05 0.12 -0.03 -0.04 1.80 1.80 3khjG1 ARG 353 HG2 -0.06 0.11 -0.05 -0.04 1.67 1.62 3khjG1 ARG 353 HG3 -0.09 -0.10 -0.09 -0.04 1.67 1.35 3khjG1 ARG 353 HD2 -0.05 0.37 0.05 -0.04 3.22 3.55 3khjG1 ARG 353 HD3 -0.04 -0.05 -0.02 -0.04 3.22 3.06 3khjG1 SER 354 H -0.00 0.47 -0.23 -0.55 8.46 8.15 3khjG1 SER 354 HA -0.01 0.01 0.45 -0.75 4.49 4.19 3khjG1 SER 354 HB2 0.08 0.07 0.13 -0.04 3.95 4.19 3khjG1 SER 354 HB3 0.15 -0.05 0.04 -0.04 3.93 4.03 3khjG1 CYS 355 H 0.06 0.46 -0.21 -0.55 8.50 8.27 3khjG1 CYS 355 HA 0.15 -0.02 0.41 -0.75 4.58 4.37 3khjG1 CYS 355 HB2 0.04 -0.02 0.17 -0.04 2.97 3.12 3khjG1 CYS 355 HB3 0.04 0.16 0.23 -0.04 2.97 3.36 3khjG1 MET 356 H 0.03 0.60 -0.17 -0.55 8.47 8.39 3khjG1 MET 356 HA 0.04 0.02 0.43 -0.75 4.52 4.25 3khjG1 MET 356 HB2 -0.01 0.12 0.03 -0.04 2.15 2.25 3khjG1 MET 356 HB3 -0.01 0.23 0.00 -0.04 2.03 2.22 3khjG1 MET 356 HG2 0.00 -0.04 -0.10 -0.04 2.63 2.45 3khjG1 MET 356 HG3 0.02 -0.07 -0.06 -0.04 2.56 2.41 3khjG1 MET 356 HE3 -0.02 -0.02 -0.21 -0.04 2.10 1.81 3khjG1 GLY 357 H 0.01 0.30 -0.39 -0.55 8.43 7.81 3khjG1 GLY 357 HA2 -0.07 0.10 0.42 -0.51 4.01 3.95 3khjG1 GLY 357 HA3 -0.10 -0.01 0.31 -0.51 4.01 3.69 3khjG1 TYR 358 H 0.12 0.51 -0.03 -0.55 8.29 8.34 3khjG1 TYR 358 HA -0.01 0.03 0.47 -0.75 4.56 4.29 3khjG1 TYR 358 HB2 0.00 0.15 0.17 -0.04 3.06 3.33 3khjG1 TYR 358 HB3 0.01 -0.04 -0.01 -0.04 2.98 2.90 3khjG1 TYR 358 HD2 -0.00 0.11 -0.02 -0.04 7.15 7.19 3khjG1 TYR 358 HE2 -0.01 -0.05 -0.02 -0.04 6.85 6.73 3khjG1 LEU 359 H 0.11 0.34 -0.20 -0.55 8.37 8.08 3khjG1 LEU 359 HA 0.08 -0.14 0.64 -0.75 4.35 4.17 3khjG1 LEU 359 HB2 0.07 0.01 0.07 -0.04 1.64 1.75 3khjG1 LEU 359 HB3 0.06 0.08 0.05 -0.04 1.64 1.79 3khjG1 LEU 359 HG 0.07 0.20 0.03 -0.04 1.64 1.91 3khjG1 LEU 359 HD13 0.08 -0.06 -0.19 -0.04 0.93 0.72 3khjG1 LEU 359 HD23 0.08 0.01 0.03 -0.04 0.89 0.96 3khjG1 GLY 360 H 0.00 0.21 -0.61 -0.55 8.43 7.49 3khjG1 GLY 360 HA2 -0.06 -0.02 0.33 -0.51 4.01 3.76 3khjG1 GLY 360 HA3 -0.05 0.11 0.31 -0.51 4.01 3.87 3khjG1 SER 361 H -0.01 0.61 0.04 -0.55 8.46 8.55 3khjG1 SER 361 HA -0.02 0.12 0.88 -0.75 4.49 4.72 3khjG1 SER 361 HB2 -0.00 -0.05 0.00 -0.04 3.95 3.85 3khjG1 SER 361 HB3 -0.03 -0.01 -0.09 -0.04 3.93 3.76 3khjG1 ALA 362 H -0.04 0.14 0.15 -0.55 8.40 8.10 3khjG1 ALA 362 HA -0.04 0.18 0.71 -0.75 4.34 4.44 3khjG1 ALA 362 HB3 -0.04 -0.01 0.11 -0.04 1.41 1.43 3khjG1 SER 363 H -0.07 0.08 0.06 -0.55 8.46 7.99 3khjG1 SER 363 HA -0.09 0.57 0.74 -0.75 4.49 4.97 3khjG1 SER 363 HB2 -0.13 0.03 0.17 -0.04 3.95 3.98 3khjG1 SER 363 HB3 -0.08 0.08 -0.07 -0.04 3.93 3.82 3khjG1 ILE 364 H -0.17 0.34 0.14 -0.55 8.25 8.01 3khjG1 ILE 364 HA -0.22 0.10 0.45 -0.75 4.18 3.77 3khjG1 ILE 364 HB -0.28 0.02 0.12 -0.04 1.89 1.72 3khjG1 ILE 364 HG12 -0.04 -0.03 -0.02 -0.04 1.49 1.36 3khjG1 ILE 364 HG13 -0.09 -0.05 0.01 -0.04 1.21 1.03 3khjG1 ILE 364 HG23 -0.26 0.02 -0.05 -0.04 0.93 0.60 3khjG1 ILE 364 HD13 -0.04 0.09 -0.12 -0.04 0.88 0.77 3khjG1 GLU 365 H -0.42 0.11 -0.03 -0.55 8.60 7.71 3khjG1 GLU 365 HA -1.22 0.17 0.44 -0.75 4.29 2.92 3khjG1 GLU 366 H -0.21 -0.02 -0.40 -0.55 8.60 7.42 3khjG1 GLU 366 HA -0.05 0.12 0.54 -0.75 4.29 4.15 3khjG1 GLU 366 HB2 -0.08 -0.05 0.08 -0.04 2.09 2.00 3khjG1 GLU 366 HB3 -0.07 -0.05 0.09 -0.04 1.99 1.92 3khjG1 GLU 366 HG2 -0.01 0.11 0.04 -0.04 2.34 2.44 3khjG1 GLU 366 HG3 -0.02 0.02 0.08 -0.04 2.34 2.38 3khjG1 LEU 367 H -0.18 0.26 -0.30 -0.55 8.37 7.61 3khjG1 LEU 367 HA 0.02 0.05 0.32 -0.75 4.35 3.99 3khjG1 LEU 367 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.59 3khjG1 LEU 367 HB3 -0.10 0.20 0.12 -0.04 1.64 1.82 3khjG1 LEU 367 HG 0.16 0.06 -0.25 -0.04 1.64 1.56 3khjG1 LEU 367 HD13 0.06 -0.01 -0.08 -0.04 0.93 0.86 3khjG1 LEU 367 HD23 0.09 0.00 -0.19 -0.04 0.89 0.75 3khjG1 TRP 368 H -0.08 0.33 -0.27 -0.55 7.97 7.40 3khjG1 TRP 368 HA 0.03 0.16 0.30 -0.75 4.62 4.35 3khjG1 TRP 368 HB2 0.02 0.06 0.03 -0.04 3.23 3.29 3khjG1 TRP 368 HB3 0.02 -0.02 -0.03 -0.04 3.23 3.15 3khjG1 TRP 368 HD1 0.03 -0.01 -0.11 -0.04 7.22 7.09 3khjG1 TRP 368 HE1 0.03 0.28 -0.09 -0.04 10.20 10.38 3khjG1 TRP 368 HE3 0.01 0.01 -0.00 -0.04 7.59 7.57 3khjG1 TRP 368 HZ2 0.02 -0.07 -0.36 -0.04 7.44 6.99 3khjG1 TRP 368 HZ3 0.01 0.02 -0.03 -0.04 7.13 7.09 3khjG1 TRP 368 HH2 0.02 -0.04 -0.09 -0.04 7.19 7.04 3khjG1 LYS 369 H 0.15 0.18 -0.42 -0.55 8.42 7.77 3khjG1 LYS 369 HA 0.11 0.05 0.44 -0.75 4.32 4.17 3khjG1 LYS 370 H 0.08 0.31 -0.24 -0.55 8.42 8.02 3khjG1 LYS 370 HA 0.05 0.16 0.90 -0.75 4.32 4.67 3khjG1 LYS 370 HB2 0.05 -0.01 0.19 -0.04 1.87 2.06 3khjG1 LYS 370 HB3 0.05 -0.08 -0.01 -0.04 1.79 1.71 3khjG1 LYS 370 HG2 0.04 0.09 0.07 -0.04 1.46 1.62 3khjG1 LYS 370 HG3 0.05 0.02 0.02 -0.04 1.46 1.51 3khjG1 LYS 370 HD2 0.02 -0.01 -0.09 -0.04 1.69 1.57 3khjG1 LYS 370 HD3 0.04 0.10 0.06 -0.04 1.68 1.84 3khjG1 LYS 370 HE2 0.04 -0.05 0.03 -0.04 2.99 2.97 3khjG1 LYS 370 HE3 0.03 -0.09 0.04 -0.04 2.99 2.92 3khjG1 SER 371 H 0.09 0.30 -0.25 -0.55 8.46 8.04 3khjG1 SER 371 HA 0.09 0.12 0.97 -0.75 4.49 4.92 3khjG1 SER 371 HB2 0.13 0.15 0.08 -0.04 3.95 4.28 3khjG1 SER 371 HB3 0.14 -0.17 -0.09 -0.04 3.93 3.78 3khjG1 SER 372 H 0.08 0.28 0.20 -0.55 8.46 8.48 3khjG1 SER 372 HA -0.09 0.09 0.54 -0.75 4.49 4.28 3khjG1 SER 372 HB2 -0.06 -0.05 0.03 -0.04 3.95 3.83 3khjG1 SER 372 HB3 -0.03 0.13 -0.04 -0.04 3.93 3.95 3khjG1 TYR 373 H -0.37 0.24 0.16 -0.55 8.29 7.77 3khjG1 TYR 373 HA 0.01 0.21 0.99 -0.75 4.56 5.02 3khjG1 TYR 373 HB2 0.02 -0.03 -0.11 -0.04 3.06 2.90 3khjG1 TYR 373 HB3 0.02 0.01 -0.30 -0.04 2.98 2.68 3khjG1 TYR 373 HD2 0.01 0.02 -0.39 -0.04 7.15 6.75 3khjG1 TYR 373 HE2 -0.01 0.02 -0.12 -0.04 6.85 6.71 3khjG1 VAL 374 H 0.15 0.59 0.29 -0.55 8.24 8.72 3khjG1 VAL 374 HA 0.08 0.17 0.99 -0.75 4.13 4.62 3khjG1 VAL 374 HB 0.04 0.06 -0.07 -0.04 2.12 2.11 3khjG1 VAL 374 HG13 0.02 0.00 -0.04 -0.04 0.97 0.91 3khjG1 VAL 374 HG23 0.04 -0.00 0.01 -0.04 0.95 0.96 3khjG1 GLU 375 H 0.09 0.15 0.14 -0.55 8.60 8.42 3khjG1 GLU 375 HA 0.07 0.18 0.75 -0.75 4.29 4.54 3khjG1 GLU 375 HB2 0.05 -0.02 0.16 -0.04 2.09 2.24 3khjG1 GLU 375 HB3 0.04 -0.01 -0.05 -0.04 1.99 1.93 3khjG1 GLU 375 HG2 0.07 0.02 -0.02 -0.04 2.34 2.36 3khjG1 GLU 375 HG3 0.15 0.01 -0.03 -0.04 2.34 2.42 3khjG1 ILE 376 H 0.02 0.79 0.36 -0.55 8.25 8.87 3khjG1 ILE 376 HA 0.02 0.10 0.87 -0.75 4.18 4.42 3khjG1 ILE 376 HB 0.02 0.02 -0.16 -0.04 1.89 1.73 3khjG1 ILE 376 HG12 0.01 -0.07 0.05 -0.04 1.49 1.43 3khjG1 ILE 376 HG13 0.00 0.00 -0.07 -0.04 1.21 1.10 3khjG1 ILE 376 HG23 0.01 -0.00 -0.27 -0.04 0.93 0.63 3khjG1 ILE 376 HD13 0.00 -0.01 -0.27 -0.04 0.88 0.56 3khjG1 THR 377 H 0.01 0.18 0.10 -0.55 8.28 8.02 3khjG1 THR 377 HA 0.01 0.12 0.72 -0.75 4.39 4.49 3khjG1 THR 377 HB 0.01 -0.20 0.02 -0.04 4.32 4.10 3khjG1 THR 377 HG23 0.01 0.05 -0.02 -0.04 1.22 1.22 3khjG1 THR 378 H 0.01 0.23 0.16 -0.55 8.28 8.13 3khjG1 THR 378 HA 0.01 0.19 0.51 -0.75 4.39 4.34 3khjG1 THR 378 HB 0.01 0.11 0.04 -0.04 4.32 4.44 3khjG1 THR 378 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 3khjG1 SER 379 H 0.01 0.13 -0.29 -0.55 8.46 7.76 3khjG1 SER 379 HA 0.01 0.11 0.27 -0.75 4.49 4.13 3khjG1 SER 379 HB2 0.00 -0.00 0.02 -0.04 3.95 3.93 3khjG1 SER 379 HB3 0.00 -0.01 0.00 -0.04 3.93 3.88