============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 23 rings ring int. center anis. iso. PHE 7 1.000 -58.705 29.528 115.833 -99.200 -91.000 PHE 8 1.000 -61.429 31.543 108.400 -99.200 -91.000 PHE 22 1.000 -65.255 28.351 108.911 -99.200 -91.000 PHE 25 1.000 -68.317 18.541 105.106 -99.200 -91.000 PHE 36 1.000 -61.029 27.262 104.803 -99.200 -91.000 PHE 46 1.000 -48.464 30.222 100.660 -99.200 -91.000 TYR 48 0.840 -57.869 31.139 103.832 -99.200 -91.000 PHE 53 1.000 -64.810 36.442 105.784 -99.200 -91.000 HIS 54 0.900 -63.090 39.432 98.212 -99.200 -91.000 PHE 60 1.000 -74.566 34.556 96.582 -99.200 -91.000 PHE 67 1.000 -52.998 33.682 100.549 -99.200 -91.000 HIS 70 0.900 -54.034 41.733 101.572 -99.200 -91.000 TYR 79 0.840 -52.880 21.265 96.935 -99.200 -91.000 PHE 83 1.000 -57.252 23.334 94.878 -99.200 -91.000 PHE 88 1.000 -67.900 20.372 90.516 -99.200 -91.000 HIS 92 0.900 -72.685 25.202 96.428 -99.200 -91.000 PHE 112 1.000 -62.826 31.770 102.880 -99.200 -91.000 PHE 113 1.000 -69.422 30.132 97.629 -99.200 -91.000 TRP 121 1.040 -77.210 30.645 92.421 -99.200 -91.000 TRP6 121 1.020 -78.707 30.958 94.209 -99.200 -91.000 HIS 126 0.900 -68.676 28.531 92.334 -99.200 -91.000 PHE 129 1.000 -63.631 24.418 101.291 -99.200 -91.000 PHE 145 1.000 -70.864 45.096 110.686 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1cwiA1 MET 1 HA 0.02 -0.05 0.17 -0.75 4.52 3.90 1cwiA1 MET 1 HB2 0.02 -0.01 0.01 -0.04 2.15 2.13 1cwiA1 MET 1 HB3 0.02 -0.01 0.03 -0.04 2.03 2.02 1cwiA1 MET 1 HG2 0.02 0.01 -0.08 -0.04 2.63 2.53 1cwiA1 MET 1 HG3 0.02 -0.02 -0.19 -0.04 2.56 2.33 1cwiA1 MET 1 HE3 0.03 0.00 -0.09 -0.04 2.10 2.00 1cwiA1 VAL 2 H 0.02 0.32 0.14 -0.55 8.24 8.17 1cwiA1 VAL 2 HA 0.03 0.04 0.59 -0.75 4.13 4.04 1cwiA1 VAL 2 HB 0.02 0.02 -0.14 -0.04 2.12 1.98 1cwiA1 VAL 2 HG13 0.02 0.02 -0.08 -0.04 0.97 0.89 1cwiA1 VAL 2 HG23 0.02 0.00 0.08 -0.04 0.95 1.01 1cwiA1 ASN 3 H 0.05 0.09 0.10 -0.55 8.53 8.22 1cwiA1 ASN 3 HA 0.05 0.04 0.66 -0.75 4.76 4.76 1cwiA1 ASN 3 HB2 0.08 -0.05 0.13 -0.04 2.88 3.00 1cwiA1 ASN 3 HB3 0.06 0.31 0.19 -0.04 2.79 3.31 1cwiA1 ASN 3 HD21 0.16 -0.06 -0.02 -0.04 7.03 7.07 1cwiA1 ASN 3 HD22 0.20 0.04 -0.03 -0.04 7.74 7.91 1cwiA1 PRO 4 HA 0.04 0.12 0.65 -0.51 4.44 4.74 1cwiA1 PRO 4 HB2 0.05 -0.02 -0.02 -0.04 2.28 2.25 1cwiA1 PRO 4 HB3 0.04 0.10 0.12 -0.04 2.02 2.24 1cwiA1 PRO 4 HG2 0.05 -0.06 0.14 -0.04 2.03 2.11 1cwiA1 PRO 4 HG3 0.05 0.06 0.07 -0.04 2.03 2.16 1cwiA1 PRO 4 HD2 0.05 -0.03 0.36 -0.04 3.68 4.02 1cwiA1 PRO 4 HD3 0.04 0.28 0.23 -0.04 3.65 4.15 1cwiA1 THR 5 H 0.05 -0.09 0.32 -0.55 8.28 8.01 1cwiA1 THR 5 HA 0.04 0.46 1.14 -0.75 4.39 5.28 1cwiA1 THR 5 HB 0.05 -0.22 0.19 -0.04 4.32 4.30 1cwiA1 THR 5 HG23 0.03 0.03 -0.08 -0.04 1.22 1.15 1cwiA1 VAL 6 H 0.13 0.54 0.37 -0.55 8.24 8.73 1cwiA1 VAL 6 HA 0.13 0.17 1.04 -0.75 4.13 4.71 1cwiA1 VAL 6 HB 0.21 -0.03 0.01 -0.04 2.12 2.27 1cwiA1 VAL 6 HG13 0.11 0.03 -0.08 -0.04 0.97 0.98 1cwiA1 VAL 6 HG23 0.09 -0.01 -0.17 -0.04 0.95 0.83 1cwiA1 PHE 7 H -0.08 0.54 0.40 -0.55 8.34 8.65 1cwiA1 PHE 7 HA -0.06 0.25 1.24 -0.75 4.62 5.30 1cwiA1 PHE 7 HB2 0.00 0.03 -0.05 -0.04 3.15 3.09 1cwiA1 PHE 7 HB3 0.01 -0.07 -0.22 -0.04 3.06 2.74 1cwiA1 PHE 7 HD2 0.07 -0.02 -0.42 -0.04 7.28 6.87 1cwiA1 PHE 7 HE2 0.05 0.03 -0.34 -0.04 7.38 7.08 1cwiA1 PHE 7 HZ 0.04 0.08 -0.27 -0.04 7.32 7.13 1cwiA1 PHE 8 H 0.20 0.61 0.42 -0.55 8.34 9.03 1cwiA1 PHE 8 HA -0.04 0.29 1.13 -0.75 4.62 5.25 1cwiA1 PHE 8 HB2 0.23 -0.08 0.08 -0.04 3.15 3.34 1cwiA1 PHE 8 HB3 0.20 0.06 -0.07 -0.04 3.06 3.22 1cwiA1 PHE 8 HD2 0.28 0.12 -0.11 -0.04 7.28 7.52 1cwiA1 PHE 8 HE2 -0.03 -0.01 -0.12 -0.04 7.38 7.18 1cwiA1 PHE 8 HZ -1.07 0.01 -0.12 -0.04 7.32 6.10 1cwiA1 ASP 9 H 0.24 0.79 0.31 -0.55 8.40 9.20 1cwiA1 ASP 9 HA 0.20 0.16 0.92 -0.75 4.63 5.15 1cwiA1 ASP 9 HB2 0.19 -0.11 0.16 -0.04 2.71 2.91 1cwiA1 ASP 9 HB3 0.13 0.04 -0.04 -0.04 2.70 2.79 1cwiA1 ILE 10 H 0.12 0.72 0.39 -0.55 8.25 8.93 1cwiA1 ILE 10 HA 0.13 0.31 0.97 -0.75 4.18 4.84 1cwiA1 ILE 10 HB 0.06 -0.07 0.12 -0.04 1.89 1.96 1cwiA1 ILE 10 HG12 0.15 0.03 -0.06 -0.04 1.49 1.57 1cwiA1 ILE 10 HG13 0.05 -0.02 -0.11 -0.04 1.21 1.08 1cwiA1 ILE 10 HG23 0.03 0.02 -0.12 -0.04 0.93 0.82 1cwiA1 ILE 10 HD13 0.32 0.00 -0.22 -0.04 0.88 0.95 1cwiA1 ALA 11 H 0.06 0.59 0.37 -0.55 8.40 8.87 1cwiA1 ALA 11 HA 0.02 0.23 0.83 -0.75 4.34 4.67 1cwiA1 ALA 11 HB3 0.02 -0.02 -0.27 -0.04 1.41 1.09 1cwiA1 VAL 12 H -0.04 0.84 0.14 -0.55 8.24 8.63 1cwiA1 VAL 12 HA -0.17 0.18 0.81 -0.75 4.13 4.19 1cwiA1 VAL 12 HB -0.12 0.06 0.11 -0.04 2.12 2.12 1cwiA1 VAL 12 HG13 -0.63 0.00 -0.15 -0.04 0.97 0.15 1cwiA1 VAL 12 HG23 -0.15 -0.00 -0.16 -0.04 0.95 0.59 1cwiA1 ASP 13 H -0.09 0.76 0.22 -0.55 8.40 8.74 1cwiA1 ASP 13 HA -0.04 0.03 0.38 -0.75 4.63 4.25 1cwiA1 ASP 13 HB2 -0.07 0.07 -0.17 -0.04 2.71 2.49 1cwiA1 ASP 13 HB3 -0.03 0.04 0.29 -0.04 2.70 2.95 1cwiA1 GLY 14 H -0.02 0.06 -0.41 -0.55 8.43 7.51 1cwiA1 GLY 14 HA2 -0.00 -0.02 0.20 -0.51 4.01 3.68 1cwiA1 GLY 14 HA3 -0.01 0.15 0.38 -0.51 4.01 4.02 1cwiA1 GLU 15 H -0.02 0.59 -0.43 -0.55 8.60 8.19 1cwiA1 GLU 15 HA 0.00 0.14 0.63 -0.75 4.29 4.31 1cwiA1 GLU 15 HB2 -0.01 0.03 0.15 -0.04 2.09 2.22 1cwiA1 GLU 15 HB3 0.01 0.05 0.01 -0.04 1.99 2.02 1cwiA1 GLU 15 HG2 -0.01 0.05 -0.02 -0.04 2.34 2.33 1cwiA1 GLU 15 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1cwiA1 PRO 16 HA 0.03 0.05 0.56 -0.51 4.44 4.57 1cwiA1 PRO 16 HB2 0.03 0.00 -0.05 -0.04 2.28 2.21 1cwiA1 PRO 16 HB3 0.03 -0.00 0.03 -0.04 2.02 2.04 1cwiA1 PRO 16 HG2 0.02 0.03 0.10 -0.04 2.03 2.13 1cwiA1 PRO 16 HG3 0.02 0.03 0.07 -0.04 2.03 2.11 1cwiA1 PRO 16 HD2 0.01 0.08 0.28 -0.04 3.68 4.02 1cwiA1 PRO 16 HD3 0.01 0.25 0.21 -0.04 3.65 4.08 1cwiA1 LEU 17 H 0.04 0.69 0.44 -0.55 8.37 8.99 1cwiA1 LEU 17 HA 0.04 0.17 0.88 -0.75 4.35 4.68 1cwiA1 LEU 17 HB2 0.03 0.01 -0.07 -0.04 1.64 1.57 1cwiA1 LEU 17 HB3 0.04 -0.00 0.10 -0.04 1.64 1.73 1cwiA1 LEU 17 HG 0.05 -0.07 -0.13 -0.04 1.64 1.44 1cwiA1 LEU 17 HD13 0.09 0.01 -0.01 -0.04 0.93 0.97 1cwiA1 LEU 17 HD23 0.08 -0.01 -0.14 -0.04 0.89 0.78 1cwiA1 GLY 18 H 0.05 0.31 0.36 -0.55 8.43 8.60 1cwiA1 GLY 18 HA2 0.03 0.08 0.43 -0.51 4.01 4.03 1cwiA1 GLY 18 HA3 0.02 0.08 0.35 -0.51 4.01 3.95 1cwiA1 ARG 19 H 0.01 0.18 0.20 -0.55 8.46 8.29 1cwiA1 ARG 19 HA 0.12 0.33 0.91 -0.75 4.34 4.95 1cwiA1 ARG 19 HB2 0.02 0.00 -0.01 -0.04 1.90 1.87 1cwiA1 ARG 19 HB3 -0.02 -0.04 0.11 -0.04 1.80 1.82 1cwiA1 ARG 19 HG2 -0.06 -0.04 -0.18 -0.04 1.67 1.36 1cwiA1 ARG 19 HG3 0.06 0.06 -0.28 -0.04 1.67 1.47 1cwiA1 ARG 19 HD2 0.08 -0.00 -0.24 -0.04 3.22 3.02 1cwiA1 ARG 19 HD3 -0.02 -0.02 -0.13 -0.04 3.22 3.01 1cwiA1 VAL 20 H 0.06 0.65 0.43 -0.55 8.24 8.83 1cwiA1 VAL 20 HA -0.17 0.19 1.05 -0.75 4.13 4.44 1cwiA1 VAL 20 HB -0.27 -0.05 0.12 -0.04 2.12 1.88 1cwiA1 VAL 20 HG13 -0.55 0.00 -0.08 -0.04 0.97 0.30 1cwiA1 VAL 20 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 1cwiA1 SER 21 H -0.29 0.52 0.39 -0.55 8.46 8.54 1cwiA1 SER 21 HA -0.24 0.32 1.33 -0.75 4.49 5.14 1cwiA1 SER 21 HB2 -0.04 0.05 0.04 -0.04 3.95 3.96 1cwiA1 SER 21 HB3 -0.03 0.01 -0.06 -0.04 3.93 3.81 1cwiA1 PHE 22 H 0.00 0.72 0.45 -0.55 8.34 8.96 1cwiA1 PHE 22 HA -0.16 0.17 1.21 -0.75 4.62 5.08 1cwiA1 PHE 22 HB2 -0.18 -0.08 -0.03 -0.04 3.15 2.83 1cwiA1 PHE 22 HB3 -0.33 0.08 -0.10 -0.04 3.06 2.66 1cwiA1 PHE 22 HD2 -0.30 0.02 -0.30 -0.04 7.28 6.66 1cwiA1 PHE 22 HE2 -0.93 0.00 -0.18 -0.04 7.38 6.23 1cwiA1 PHE 22 HZ -0.13 0.01 -0.16 -0.04 7.32 7.00 1cwiA1 GLU 23 H -0.07 0.60 0.36 -0.55 8.60 8.95 1cwiA1 GLU 23 HA -0.03 0.25 0.99 -0.75 4.29 4.74 1cwiA1 GLU 23 HB2 -0.01 -0.00 0.06 -0.04 2.09 2.10 1cwiA1 GLU 23 HB3 -0.10 -0.05 0.12 -0.04 1.99 1.91 1cwiA1 GLU 23 HG2 -0.06 0.00 -0.32 -0.04 2.34 1.91 1cwiA1 GLU 23 HG3 0.02 0.09 -0.02 -0.04 2.34 2.38 1cwiA1 LEU 24 H -0.08 0.67 0.27 -0.55 8.37 8.69 1cwiA1 LEU 24 HA -0.45 0.19 1.06 -0.75 4.35 4.40 1cwiA1 LEU 24 HB2 0.01 -0.03 0.15 -0.04 1.64 1.73 1cwiA1 LEU 24 HB3 0.03 -0.00 0.06 -0.04 1.64 1.68 1cwiA1 LEU 24 HG 0.01 0.03 -0.18 -0.04 1.64 1.46 1cwiA1 LEU 24 HD13 0.20 0.02 -0.07 -0.04 0.93 1.03 1cwiA1 LEU 24 HD23 -0.22 0.01 -0.20 -0.04 0.89 0.44 1cwiA1 PHE 25 H -0.36 0.79 0.24 -0.55 8.34 8.46 1cwiA1 PHE 25 HA 0.01 0.11 0.41 -0.75 4.62 4.40 1cwiA1 PHE 25 HB2 0.01 0.03 0.16 -0.04 3.15 3.31 1cwiA1 PHE 25 HB3 -0.00 -0.06 0.10 -0.04 3.06 3.05 1cwiA1 PHE 25 HD2 -0.04 -0.00 -0.25 -0.04 7.28 6.94 1cwiA1 PHE 25 HE2 -0.08 0.05 -0.17 -0.04 7.38 7.13 1cwiA1 PHE 25 HZ -0.08 0.04 -0.20 -0.04 7.32 7.04 1cwiA1 ALA 26 H 0.10 0.55 0.10 -0.55 8.40 8.60 1cwiA1 ALA 26 HA 0.09 0.01 0.11 -0.75 4.34 3.79 1cwiA1 ALA 26 HB3 0.06 0.03 0.08 -0.04 1.41 1.53 1cwiA1 ASP 27 H 0.10 0.05 -0.33 -0.55 8.40 7.67 1cwiA1 ASP 27 HA 0.04 0.16 0.56 -0.75 4.63 4.64 1cwiA1 ASP 27 HB2 0.03 0.06 0.03 -0.04 2.71 2.79 1cwiA1 ASP 27 HB3 0.05 0.01 -0.01 -0.04 2.70 2.71 1cwiA1 LYS 28 H 0.11 0.27 -0.23 -0.55 8.42 8.01 1cwiA1 LYS 28 HA 0.02 0.26 0.99 -0.75 4.32 4.83 1cwiA1 LYS 28 HB2 0.06 -0.00 0.07 -0.04 1.87 1.96 1cwiA1 LYS 28 HB3 0.01 -0.05 0.01 -0.04 1.79 1.72 1cwiA1 LYS 28 HG2 -0.01 0.15 -0.08 -0.04 1.46 1.48 1cwiA1 LYS 28 HG3 -0.03 -0.08 -0.22 -0.04 1.46 1.09 1cwiA1 LYS 28 HD2 -0.14 -0.04 -0.06 -0.04 1.69 1.42 1cwiA1 LYS 28 HD3 -0.05 -0.00 -0.02 -0.04 1.68 1.56 1cwiA1 LYS 28 HE2 -0.09 0.01 -0.04 -0.04 2.99 2.83 1cwiA1 LYS 28 HE3 -0.06 0.04 -0.07 -0.04 2.99 2.85 1cwiA1 VAL 29 H 0.11 0.59 0.11 -0.55 8.24 8.50 1cwiA1 VAL 29 HA 0.04 0.24 0.86 -0.75 4.13 4.51 1cwiA1 VAL 29 HB 0.08 -0.20 0.16 -0.04 2.12 2.12 1cwiA1 VAL 29 HG13 0.04 0.02 -0.09 -0.04 0.97 0.90 1cwiA1 VAL 29 HG23 0.20 0.01 0.11 -0.04 0.95 1.22 1cwiA1 PRO 30 HA 0.05 -0.02 0.41 -0.51 4.44 4.37 1cwiA1 PRO 30 HB2 0.02 0.01 0.05 -0.04 2.28 2.32 1cwiA1 PRO 30 HB3 0.03 0.24 0.17 -0.04 2.02 2.42 1cwiA1 PRO 30 HG2 0.01 -0.10 0.08 -0.04 2.03 1.99 1cwiA1 PRO 30 HG3 0.01 0.11 0.03 -0.04 2.03 2.15 1cwiA1 PRO 30 HD2 0.02 0.16 -0.09 -0.04 3.68 3.74 1cwiA1 PRO 30 HD3 0.04 0.25 -0.28 -0.04 3.65 3.62 1cwiA1 LYS 31 H 0.02 0.16 -0.14 -0.55 8.42 7.91 1cwiA1 LYS 31 HA 0.04 0.10 0.36 -0.75 4.32 4.06 1cwiA1 LYS 31 HB2 -0.07 0.05 0.08 -0.04 1.87 1.89 1cwiA1 LYS 31 HB3 -0.01 -0.02 0.07 -0.04 1.79 1.79 1cwiA1 LYS 31 HG2 -0.47 -0.00 -0.13 -0.04 1.46 0.82 1cwiA1 LYS 31 HG3 -0.47 0.01 0.04 -0.04 1.46 0.99 1cwiA1 LYS 31 HD2 -0.22 0.03 0.00 -0.04 1.69 1.46 1cwiA1 LYS 31 HD3 -0.14 0.00 -0.02 -0.04 1.68 1.48 1cwiA1 LYS 31 HE2 -0.89 0.03 -0.01 -0.04 2.99 2.07 1cwiA1 LYS 31 HE3 -0.36 0.02 0.00 -0.04 2.99 2.61 1cwiA1 THR 32 H 0.08 0.13 -0.14 -0.55 8.28 7.79 1cwiA1 THR 32 HA 0.20 0.10 0.46 -0.75 4.39 4.39 1cwiA1 THR 32 HB 0.04 0.06 0.05 -0.04 4.32 4.43 1cwiA1 THR 32 HG23 -0.35 0.01 -0.08 -0.04 1.22 0.76 1cwiA1 ALA 33 H 0.07 0.57 -0.09 -0.55 8.40 8.40 1cwiA1 ALA 33 HA 0.16 0.02 0.44 -0.75 4.34 4.20 1cwiA1 ALA 33 HB3 0.10 0.02 -0.08 -0.04 1.41 1.41 1cwiA1 GLU 34 H 0.06 0.69 -0.05 -0.55 8.60 8.75 1cwiA1 GLU 34 HA 0.03 -0.03 0.38 -0.75 4.29 3.91 1cwiA1 GLU 34 HB2 0.04 0.03 0.13 -0.04 2.09 2.26 1cwiA1 GLU 34 HB3 0.08 0.11 0.16 -0.04 1.99 2.29 1cwiA1 GLU 34 HG2 0.03 0.02 -0.03 -0.04 2.34 2.32 1cwiA1 GLU 34 HG3 -0.07 -0.02 -0.24 -0.04 2.34 1.97 1cwiA1 ASN 35 H 0.02 0.43 -0.26 -0.55 8.53 8.18 1cwiA1 ASN 35 HA -0.22 -0.03 0.36 -0.75 4.76 4.11 1cwiA1 ASN 35 HB2 -0.10 0.05 0.15 -0.04 2.88 2.94 1cwiA1 ASN 35 HB3 0.03 0.16 0.18 -0.04 2.79 3.12 1cwiA1 ASN 35 HD21 0.30 0.35 0.10 -0.04 7.03 7.74 1cwiA1 ASN 35 HD22 0.26 -0.02 -0.02 -0.04 7.74 7.92 1cwiA1 PHE 36 H 0.13 0.48 -0.13 -0.55 8.34 8.26 1cwiA1 PHE 36 HA 0.13 0.03 0.38 -0.75 4.62 4.41 1cwiA1 PHE 36 HB2 -0.11 0.07 0.08 -0.04 3.15 3.15 1cwiA1 PHE 36 HB3 0.09 0.05 0.10 -0.04 3.06 3.25 1cwiA1 PHE 36 HD2 0.07 0.04 -0.16 -0.04 7.28 7.18 1cwiA1 PHE 36 HE2 -1.11 -0.00 -0.15 -0.04 7.38 6.08 1cwiA1 PHE 36 HZ -1.31 -0.01 -0.15 -0.04 7.32 5.80 1cwiA1 ARG 37 H 0.14 0.68 -0.11 -0.55 8.46 8.62 1cwiA1 ARG 37 HA 0.06 -0.03 0.35 -0.75 4.34 3.97 1cwiA1 ARG 37 HB2 0.09 0.03 0.05 -0.04 1.90 2.04 1cwiA1 ARG 37 HB3 0.02 0.11 0.16 -0.04 1.80 2.05 1cwiA1 ARG 37 HG2 -0.00 -0.04 -0.13 -0.04 1.67 1.45 1cwiA1 ARG 37 HG3 0.05 -0.07 -0.03 -0.04 1.67 1.57 1cwiA1 ARG 37 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.16 1cwiA1 ARG 37 HD3 0.03 -0.00 -0.02 -0.04 3.22 3.18 1cwiA1 ALA 38 H -0.08 0.72 0.04 -0.55 8.40 8.53 1cwiA1 ALA 38 HA -0.14 -0.03 0.52 -0.75 4.34 3.94 1cwiA1 ALA 38 HB3 -0.20 0.02 0.11 -0.04 1.41 1.29 1cwiA1 LEU 39 H -0.23 0.55 -0.21 -0.55 8.37 7.94 1cwiA1 LEU 39 HA -0.45 0.12 0.61 -0.75 4.35 3.87 1cwiA1 LEU 39 HB2 -0.58 0.13 0.16 -0.04 1.64 1.31 1cwiA1 LEU 39 HB3 -1.24 -0.16 0.11 -0.04 1.64 0.31 1cwiA1 LEU 39 HG -0.19 0.06 0.06 -0.04 1.64 1.54 1cwiA1 LEU 39 HD13 -0.00 -0.00 0.02 -0.04 0.93 0.90 1cwiA1 LEU 39 HD23 -0.19 0.00 -0.06 -0.04 0.89 0.60 1cwiA1 SER 40 H -0.20 0.49 -0.18 -0.55 8.46 8.02 1cwiA1 SER 40 HA -0.02 -0.01 0.63 -0.75 4.49 4.33 1cwiA1 SER 40 HB2 -0.06 0.10 0.13 -0.04 3.95 4.08 1cwiA1 SER 40 HB3 -0.00 -0.07 0.06 -0.04 3.93 3.87 1cwiA1 THR 41 H -0.14 0.41 -0.04 -0.55 8.28 7.95 1cwiA1 THR 41 HA -0.09 0.13 0.81 -0.75 4.39 4.49 1cwiA1 THR 41 HB -0.07 0.02 0.13 -0.04 4.32 4.35 1cwiA1 THR 41 HG23 -0.05 0.01 0.03 -0.04 1.22 1.17 1cwiA1 GLY 42 H -0.24 0.25 -0.31 -0.55 8.43 7.59 1cwiA1 GLY 42 HA2 -0.32 0.18 0.20 -0.51 4.01 3.55 1cwiA1 GLY 42 HA3 -0.19 0.09 0.29 -0.51 4.01 3.68 1cwiA1 GLU 43 H -0.22 0.16 -0.09 -0.55 8.60 7.91 1cwiA1 GLU 43 HA -0.16 0.14 -0.02 -0.75 4.29 3.51 1cwiA1 GLU 43 HB2 -0.12 0.02 0.11 -0.04 2.09 2.06 1cwiA1 GLU 43 HB3 -0.12 0.01 0.03 -0.04 1.99 1.87 1cwiA1 GLU 43 HG2 -0.19 -0.01 0.12 -0.04 2.34 2.21 1cwiA1 GLU 43 HG3 -0.17 0.03 -0.12 -0.04 2.34 2.04 1cwiA1 LYS 44 H -0.47 0.12 -0.31 -0.55 8.42 7.21 1cwiA1 LYS 44 HA -0.27 0.17 0.73 -0.75 4.32 4.19 1cwiA1 LYS 44 HB2 -1.22 0.01 -0.03 -0.04 1.87 0.59 1cwiA1 LYS 44 HB3 -0.52 0.03 0.11 -0.04 1.79 1.36 1cwiA1 LYS 44 HG2 -0.36 -0.09 -0.05 -0.04 1.46 0.92 1cwiA1 LYS 44 HG3 -0.33 -0.01 0.00 -0.04 1.46 1.08 1cwiA1 LYS 44 HD2 -0.16 0.04 0.02 -0.04 1.69 1.55 1cwiA1 LYS 44 HD3 -0.19 0.06 -0.12 -0.04 1.68 1.38 1cwiA1 LYS 44 HE2 -0.19 -0.07 -0.04 -0.04 2.99 2.65 1cwiA1 LYS 44 HE3 -0.20 0.03 0.00 -0.04 2.99 2.78 1cwiA1 GLY 45 H -0.37 0.48 -0.11 -0.55 8.43 7.88 1cwiA1 GLY 45 HA2 -0.14 0.04 0.27 -0.51 4.01 3.67 1cwiA1 GLY 45 HA3 -0.10 0.12 0.62 -0.51 4.01 4.14 1cwiA1 PHE 46 H -0.78 0.18 -0.01 -0.55 8.34 7.18 1cwiA1 PHE 46 HA -0.23 0.15 0.55 -0.75 4.62 4.34 1cwiA1 PHE 46 HB2 -0.39 -0.05 0.02 -0.04 3.15 2.68 1cwiA1 PHE 46 HB3 -0.09 0.13 -0.06 -0.04 3.06 2.99 1cwiA1 PHE 46 HD2 -0.29 0.04 -0.35 -0.04 7.28 6.64 1cwiA1 PHE 46 HE2 -0.06 0.02 -0.19 -0.04 7.38 7.11 1cwiA1 PHE 46 HZ -0.08 0.01 -0.06 -0.04 7.32 7.14 1cwiA1 GLY 47 H -0.59 0.34 0.20 -0.55 8.43 7.83 1cwiA1 GLY 47 HA2 -0.96 -0.00 0.39 -0.51 4.01 2.92 1cwiA1 GLY 47 HA3 -0.51 0.21 0.68 -0.51 4.01 3.88 1cwiA1 TYR 48 H -0.41 0.56 0.20 -0.55 8.29 8.09 1cwiA1 TYR 48 HA -0.01 0.02 0.23 -0.75 4.56 4.04 1cwiA1 TYR 48 HB2 -0.28 0.07 0.04 -0.04 3.06 2.85 1cwiA1 TYR 48 HB3 -0.33 -0.06 -0.00 -0.04 2.98 2.56 1cwiA1 TYR 48 HD2 -0.06 -0.03 -0.12 -0.04 7.15 6.90 1cwiA1 TYR 48 HE2 -0.41 0.07 0.04 -0.04 6.85 6.50 1cwiA1 LYS 49 H -0.09 0.10 -0.23 -0.55 8.42 7.63 1cwiA1 LYS 49 HA -0.05 0.02 0.30 -0.75 4.32 3.83 1cwiA1 LYS 49 HB2 -0.07 0.00 0.05 -0.04 1.87 1.81 1cwiA1 LYS 49 HB3 -0.05 0.01 0.03 -0.04 1.79 1.73 1cwiA1 LYS 49 HG2 -0.01 0.10 -0.10 -0.04 1.46 1.41 1cwiA1 LYS 49 HG3 -0.02 -0.10 0.00 -0.04 1.46 1.30 1cwiA1 LYS 49 HD2 -0.04 0.01 0.02 -0.04 1.69 1.64 1cwiA1 LYS 49 HD3 -0.02 -0.01 -0.03 -0.04 1.68 1.57 1cwiA1 LYS 49 HE2 0.01 -0.07 0.10 -0.04 2.99 2.99 1cwiA1 LYS 49 HE3 -0.00 -0.03 0.03 -0.04 2.99 2.95 1cwiA1 GLY 50 H -0.01 0.66 0.30 -0.55 8.43 8.84 1cwiA1 GLY 50 HA2 0.01 -0.03 0.35 -0.51 4.01 3.83 1cwiA1 GLY 50 HA3 0.02 0.08 0.54 -0.51 4.01 4.15 1cwiA1 SER 51 H 0.06 0.64 -0.12 -0.55 8.46 8.49 1cwiA1 SER 51 HA 0.18 0.17 0.63 -0.75 4.49 4.72 1cwiA1 SER 51 HB2 0.18 -0.09 -0.05 -0.04 3.95 3.95 1cwiA1 SER 51 HB3 0.25 0.07 -0.09 -0.04 3.93 4.12 1cwiA1 CYS 52 H 0.12 0.13 0.19 -0.55 8.50 8.39 1cwiA1 CYS 52 HA 0.09 0.22 1.20 -0.75 4.58 5.34 1cwiA1 CYS 52 HB2 0.11 0.17 0.15 -0.04 2.97 3.36 1cwiA1 CYS 52 HB3 0.07 -0.02 -0.07 -0.04 2.97 2.91 1cwiA1 PHE 53 H 0.31 0.57 0.24 -0.55 8.34 8.91 1cwiA1 PHE 53 HA -0.03 0.09 0.78 -0.75 4.62 4.71 1cwiA1 PHE 53 HB2 0.04 0.02 0.17 -0.04 3.15 3.34 1cwiA1 PHE 53 HB3 0.00 -0.01 -0.03 -0.04 3.06 2.99 1cwiA1 PHE 53 HD2 0.04 0.01 -0.34 -0.04 7.28 6.95 1cwiA1 PHE 53 HE2 0.24 0.01 -0.25 -0.04 7.38 7.34 1cwiA1 PHE 53 HZ 0.69 -0.02 -0.18 -0.04 7.32 7.78 1cwiA1 HIS 54 H -0.13 0.21 0.23 -0.55 8.41 8.18 1cwiA1 HIS 54 HA 0.05 0.12 0.57 -0.75 4.63 4.62 1cwiA1 HIS 54 HB2 0.02 0.03 0.03 -0.04 3.26 3.30 1cwiA1 HIS 54 HB3 0.01 0.04 0.04 -0.04 3.20 3.24 1cwiA1 HIS 54 HD2 0.00 0.05 -0.16 -0.04 6.97 6.82 1cwiA1 HIS 54 HE1 -0.10 -0.01 -0.13 -0.04 7.75 7.47 1cwiA1 ARG 55 H -0.26 0.25 -0.04 -0.55 8.46 7.86 1cwiA1 ARG 55 HA 0.00 0.45 0.94 -0.75 4.34 4.98 1cwiA1 ARG 55 HB2 -0.08 0.02 -0.28 -0.04 1.90 1.52 1cwiA1 ARG 55 HB3 -0.28 -0.11 0.10 -0.04 1.80 1.46 1cwiA1 ARG 55 HG2 -0.01 -0.05 -0.19 -0.04 1.67 1.38 1cwiA1 ARG 55 HG3 0.03 0.09 -0.02 -0.04 1.67 1.73 1cwiA1 ARG 55 HD2 0.07 0.03 -0.07 -0.04 3.22 3.21 1cwiA1 ARG 55 HD3 -0.01 -0.07 -0.07 -0.04 3.22 3.03 1cwiA1 ILE 56 H 0.04 0.68 0.22 -0.55 8.25 8.64 1cwiA1 ILE 56 HA 0.03 0.16 1.03 -0.75 4.18 4.64 1cwiA1 ILE 56 HB 0.08 0.05 0.05 -0.04 1.89 2.02 1cwiA1 ILE 56 HG12 0.08 -0.10 0.00 -0.04 1.49 1.42 1cwiA1 ILE 56 HG13 0.10 -0.07 -0.54 -0.04 1.21 0.66 1cwiA1 ILE 56 HG23 0.05 0.01 -0.19 -0.04 0.93 0.76 1cwiA1 ILE 56 HD13 0.09 0.02 -0.11 -0.04 0.88 0.84 1cwiA1 ILE 57 H 0.04 0.57 0.23 -0.55 8.25 8.54 1cwiA1 ILE 57 HA 0.09 0.39 0.94 -0.75 4.18 4.85 1cwiA1 ILE 57 HB 0.31 -0.15 0.17 -0.04 1.89 2.18 1cwiA1 ILE 57 HG12 0.11 0.16 -0.06 -0.04 1.49 1.65 1cwiA1 ILE 57 HG13 0.10 -0.14 -0.45 -0.04 1.21 0.69 1cwiA1 ILE 57 HG23 0.18 0.02 -0.02 -0.04 0.93 1.07 1cwiA1 ILE 57 HD13 0.23 -0.01 -0.09 -0.04 0.88 0.97 1cwiA1 PRO 58 HA 0.06 -0.04 0.42 -0.51 4.44 4.36 1cwiA1 PRO 58 HB2 0.04 -0.01 -0.02 -0.04 2.28 2.25 1cwiA1 PRO 58 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 1cwiA1 PRO 58 HG2 0.02 0.08 -0.13 -0.04 2.03 1.96 1cwiA1 PRO 58 HG3 0.03 0.35 0.01 -0.04 2.03 2.38 1cwiA1 PRO 58 HD2 0.06 0.05 -0.11 -0.04 3.68 3.64 1cwiA1 PRO 58 HD3 0.06 0.19 -0.11 -0.04 3.65 3.75 1cwiA1 GLY 59 H 0.08 0.11 0.10 -0.55 8.43 8.17 1cwiA1 GLY 59 HA2 0.10 0.02 0.29 -0.51 4.01 3.90 1cwiA1 GLY 59 HA3 0.11 0.13 0.49 -0.51 4.01 4.23 1cwiA1 PHE 60 H 0.22 0.42 -0.35 -0.55 8.34 8.08 1cwiA1 PHE 60 HA 0.14 0.15 0.87 -0.75 4.62 5.03 1cwiA1 PHE 60 HB2 0.12 0.03 -0.14 -0.04 3.15 3.12 1cwiA1 PHE 60 HB3 0.07 0.11 0.14 -0.04 3.06 3.34 1cwiA1 PHE 60 HD2 0.10 0.02 -0.02 -0.04 7.28 7.34 1cwiA1 PHE 60 HE2 -0.05 -0.02 -0.09 -0.04 7.38 7.18 1cwiA1 PHE 60 HZ -0.09 -0.01 -0.10 -0.04 7.32 7.08 1cwiA1 MET 61 H -0.04 0.47 0.29 -0.55 8.47 8.64 1cwiA1 MET 61 HA -0.04 0.11 0.64 -0.75 4.52 4.47 1cwiA1 MET 61 HB2 -0.02 0.00 -0.09 -0.04 2.15 2.01 1cwiA1 MET 61 HB3 -0.31 0.07 -0.20 -0.04 2.03 1.54 1cwiA1 MET 61 HG2 -1.14 0.00 -0.23 -0.04 2.63 1.23 1cwiA1 MET 61 HG3 -2.05 -0.05 -0.22 -0.04 2.56 0.19 1cwiA1 MET 61 HE3 -0.15 0.00 -0.17 -0.04 2.10 1.75 1cwiA1 CYS 62 H 0.06 0.51 0.31 -0.55 8.50 8.84 1cwiA1 CYS 62 HA 0.05 0.18 0.93 -0.75 4.58 4.99 1cwiA1 CYS 62 HB2 0.12 -0.08 0.13 -0.04 2.97 3.10 1cwiA1 CYS 62 HB3 0.06 0.04 -0.02 -0.04 2.97 3.00 1cwiA1 GLN 63 H 0.03 0.67 0.32 -0.55 8.47 8.95 1cwiA1 GLN 63 HA -0.08 0.24 1.20 -0.75 4.36 4.96 1cwiA1 GLN 63 HB2 -0.14 -0.05 -0.04 -0.04 2.15 1.88 1cwiA1 GLN 63 HB3 -0.33 -0.01 0.21 -0.04 2.02 1.85 1cwiA1 GLN 63 HG2 -0.19 -0.03 -0.07 -0.04 2.40 2.07 1cwiA1 GLN 63 HG3 -0.06 0.10 0.05 -0.04 2.39 2.44 1cwiA1 GLN 63 HE21 0.11 0.04 -0.04 -0.04 6.97 7.04 1cwiA1 GLN 63 HE22 0.12 -0.02 -0.05 -0.04 7.69 7.70 1cwiA1 GLY 64 H -0.89 0.46 0.33 -0.55 8.43 7.78 1cwiA1 GLY 64 HA2 -0.25 0.04 0.78 -0.51 4.01 4.07 1cwiA1 GLY 64 HA3 -0.92 0.08 0.46 -0.51 4.01 3.12 1cwiA1 GLY 65 H -0.16 0.29 0.14 -0.55 8.43 8.15 1cwiA1 GLY 65 HA2 0.46 0.05 0.26 -0.51 4.01 4.27 1cwiA1 GLY 65 HA3 0.22 0.26 0.79 -0.51 4.01 4.77 1cwiA1 ASP 66 H 0.01 0.16 -0.07 -0.55 8.40 7.95 1cwiA1 ASP 66 HA -0.21 0.18 0.55 -0.75 4.63 4.39 1cwiA1 ASP 66 HB2 -0.22 0.20 -0.12 -0.04 2.71 2.53 1cwiA1 ASP 66 HB3 -0.18 0.13 0.09 -0.04 2.70 2.70 1cwiA1 PHE 67 H -0.46 0.31 0.07 -0.55 8.34 7.71 1cwiA1 PHE 67 HA -0.20 0.20 0.60 -0.75 4.62 4.47 1cwiA1 PHE 67 HB2 0.00 0.12 0.12 -0.04 3.15 3.35 1cwiA1 PHE 67 HB3 0.05 0.04 -0.08 -0.04 3.06 3.02 1cwiA1 PHE 67 HD2 -0.01 0.05 -0.16 -0.04 7.28 7.12 1cwiA1 PHE 67 HE2 -0.20 0.06 -0.03 -0.04 7.38 7.17 1cwiA1 PHE 67 HZ -0.06 0.20 -0.06 -0.04 7.32 7.36 1cwiA1 THR 68 H -0.51 -0.14 -0.19 -0.55 8.28 6.89 1cwiA1 THR 68 HA -0.13 0.31 0.77 -0.75 4.39 4.58 1cwiA1 THR 68 HB -0.17 0.13 0.05 -0.04 4.32 4.28 1cwiA1 THR 68 HG23 -0.42 0.04 -0.07 -0.04 1.22 0.73 1cwiA1 ARG 69 H -0.25 -0.09 0.04 -0.55 8.46 7.60 1cwiA1 ARG 69 HA -0.07 0.28 0.45 -0.75 4.34 4.24 1cwiA1 ARG 69 HB2 -0.12 -0.24 -0.04 -0.04 1.90 1.45 1cwiA1 ARG 69 HB3 -0.07 0.13 0.09 -0.04 1.80 1.90 1cwiA1 ARG 69 HG2 -0.15 -0.17 0.07 -0.04 1.67 1.37 1cwiA1 ARG 69 HG3 -0.11 0.03 -0.13 -0.04 1.67 1.42 1cwiA1 ARG 69 HD2 -0.08 0.06 -0.06 -0.04 3.22 3.10 1cwiA1 ARG 69 HD3 -0.06 0.05 -0.04 -0.04 3.22 3.13 1cwiA1 HIS 70 H -0.39 -0.03 -0.43 -0.55 8.41 7.02 1cwiA1 HIS 70 HA -0.05 0.28 0.36 -0.75 4.63 4.48 1cwiA1 HIS 70 HB2 -0.02 0.19 -0.00 -0.04 3.26 3.39 1cwiA1 HIS 70 HB3 -0.00 -0.03 0.08 -0.04 3.20 3.21 1cwiA1 HIS 70 HD2 0.03 -0.13 0.10 -0.04 6.97 6.92 1cwiA1 HIS 70 HE1 0.05 0.04 -0.04 -0.04 7.75 7.76 1cwiA1 ASN 71 H -0.04 0.32 -0.62 -0.55 8.53 7.65 1cwiA1 ASN 71 HA -0.02 0.19 0.39 -0.75 4.76 4.56 1cwiA1 ASN 71 HB2 -0.03 0.04 0.17 -0.04 2.88 3.03 1cwiA1 ASN 71 HB3 -0.01 0.09 0.10 -0.04 2.79 2.93 1cwiA1 ASN 71 HD21 -0.04 -0.03 -0.00 -0.04 7.03 6.92 1cwiA1 ASN 71 HD22 -0.02 0.06 0.03 -0.04 7.74 7.78 1cwiA1 GLY 72 H -0.33 0.05 -0.52 -0.55 8.43 7.09 1cwiA1 GLY 72 HA2 -1.14 -0.03 0.25 -0.51 4.01 2.58 1cwiA1 GLY 72 HA3 -0.48 0.26 0.67 -0.51 4.01 3.95 1cwiA1 THR 73 H -0.15 -0.04 -0.35 -0.55 8.28 7.19 1cwiA1 THR 73 HA -0.08 0.31 0.81 -0.75 4.39 4.67 1cwiA1 THR 73 HB -0.06 0.04 0.03 -0.04 4.32 4.30 1cwiA1 THR 73 HG23 -0.05 0.04 -0.12 -0.04 1.22 1.05 1cwiA1 GLY 74 H -0.17 -0.17 -0.13 -0.55 8.43 7.41 1cwiA1 GLY 74 HA2 -0.13 0.39 0.87 -0.51 4.01 4.63 1cwiA1 GLY 74 HA3 -0.19 -0.24 0.39 -0.51 4.01 3.46 1cwiA1 GLY 75 H -0.34 0.08 0.17 -0.55 8.43 7.80 1cwiA1 GLY 75 HA2 -1.01 -0.06 0.42 -0.51 4.01 2.86 1cwiA1 GLY 75 HA3 -0.36 0.23 0.86 -0.51 4.01 4.23 1cwiA1 LYS 76 H -0.33 0.39 0.22 -0.55 8.42 8.15 1cwiA1 LYS 76 HA -0.02 0.24 0.49 -0.75 4.32 4.28 1cwiA1 LYS 76 HB2 -0.05 0.13 0.10 -0.04 1.87 2.00 1cwiA1 LYS 76 HB3 -0.13 0.04 0.08 -0.04 1.79 1.73 1cwiA1 LYS 76 HG2 -0.27 -0.16 -0.21 -0.04 1.46 0.77 1cwiA1 LYS 76 HG3 -0.07 0.03 -0.24 -0.04 1.46 1.14 1cwiA1 LYS 76 HD2 -0.25 0.15 -0.15 -0.04 1.69 1.40 1cwiA1 LYS 76 HD3 -0.21 -0.05 -0.12 -0.04 1.68 1.26 1cwiA1 LYS 76 HE2 -0.42 -0.06 -0.11 -0.04 2.99 2.36 1cwiA1 LYS 76 HE3 -1.46 -0.01 -0.15 -0.04 2.99 1.33 1cwiA1 SER 77 H 0.12 0.44 0.17 -0.55 8.46 8.64 1cwiA1 SER 77 HA 0.16 0.16 0.54 -0.75 4.49 4.60 1cwiA1 SER 77 HB2 0.15 -0.06 0.06 -0.04 3.95 4.05 1cwiA1 SER 77 HB3 0.42 0.14 -0.02 -0.04 3.93 4.43 1cwiA1 ILE 78 H -0.26 0.15 0.10 -0.55 8.25 7.69 1cwiA1 ILE 78 HA 0.12 0.19 0.62 -0.75 4.18 4.36 1cwiA1 ILE 78 HB -0.31 0.03 0.10 -0.04 1.89 1.67 1cwiA1 ILE 78 HG12 -0.83 -0.06 0.02 -0.04 1.49 0.59 1cwiA1 ILE 78 HG13 -1.56 0.04 -0.37 -0.04 1.21 -0.71 1cwiA1 ILE 78 HG23 -0.19 0.00 -0.02 -0.04 0.93 0.69 1cwiA1 ILE 78 HD13 -0.43 0.00 -0.10 -0.04 0.88 0.31 1cwiA1 TYR 79 H -0.06 0.05 -0.41 -0.55 8.29 7.32 1cwiA1 TYR 79 HA -0.03 0.21 0.79 -0.75 4.56 4.78 1cwiA1 TYR 79 HB2 -0.08 0.04 -0.11 -0.04 3.06 2.87 1cwiA1 TYR 79 HB3 -0.05 0.01 0.09 -0.04 2.98 2.99 1cwiA1 TYR 79 HD2 -0.48 0.05 -0.05 -0.04 7.15 6.63 1cwiA1 TYR 79 HE2 -0.47 0.03 -0.02 -0.04 6.85 6.35 1cwiA1 GLY 80 H 0.07 0.29 -0.26 -0.55 8.43 7.98 1cwiA1 GLY 80 HA2 0.04 0.05 0.26 -0.51 4.01 3.86 1cwiA1 GLY 80 HA3 0.08 0.17 0.57 -0.51 4.01 4.32 1cwiA1 GLU 81 H 0.03 0.14 0.10 -0.55 8.60 8.34 1cwiA1 GLU 81 HA 0.01 0.03 0.46 -0.75 4.29 4.03 1cwiA1 GLU 81 HB2 0.01 -0.02 0.18 -0.04 2.09 2.23 1cwiA1 GLU 81 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 1cwiA1 GLU 81 HG2 -0.03 0.02 0.04 -0.04 2.34 2.33 1cwiA1 GLU 81 HG3 -0.05 0.04 0.08 -0.04 2.34 2.37 1cwiA1 LYS 82 H 0.10 0.17 -0.03 -0.55 8.42 8.11 1cwiA1 LYS 82 HA 0.15 0.45 0.93 -0.75 4.32 5.10 1cwiA1 LYS 82 HB2 0.04 -0.06 -0.07 -0.04 1.87 1.74 1cwiA1 LYS 82 HB3 0.02 0.03 -0.12 -0.04 1.79 1.68 1cwiA1 LYS 82 HG2 0.02 0.11 -0.34 -0.04 1.46 1.21 1cwiA1 LYS 82 HG3 0.03 -0.11 -0.47 -0.04 1.46 0.86 1cwiA1 LYS 82 HD2 0.01 -0.04 -0.08 -0.04 1.69 1.54 1cwiA1 LYS 82 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 1cwiA1 LYS 82 HE2 0.00 0.04 -0.08 -0.04 2.99 2.90 1cwiA1 LYS 82 HE3 -0.00 -0.04 -0.09 -0.04 2.99 2.81 1cwiA1 PHE 83 H -0.02 0.47 0.22 -0.55 8.34 8.46 1cwiA1 PHE 83 HA -0.00 0.15 0.60 -0.75 4.62 4.61 1cwiA1 PHE 83 HB2 -0.11 -0.09 0.12 -0.04 3.15 3.03 1cwiA1 PHE 83 HB3 0.04 0.03 -0.14 -0.04 3.06 2.95 1cwiA1 PHE 83 HD2 0.00 0.04 -0.13 -0.04 7.28 7.15 1cwiA1 PHE 83 HE2 0.03 0.05 -0.13 -0.04 7.38 7.29 1cwiA1 PHE 83 HZ -0.01 -0.03 -0.02 -0.04 7.32 7.23 1cwiA1 GLU 84 H 0.10 0.13 0.09 -0.55 8.60 8.37 1cwiA1 GLU 84 HA -0.07 0.05 0.53 -0.75 4.29 4.04 1cwiA1 GLU 84 HB2 -0.03 0.07 0.04 -0.04 2.09 2.13 1cwiA1 GLU 84 HB3 0.00 0.05 0.09 -0.04 1.99 2.09 1cwiA1 GLU 84 HG2 0.01 -0.06 -0.34 -0.04 2.34 1.91 1cwiA1 GLU 84 HG3 -0.01 0.08 -0.08 -0.04 2.34 2.29 1cwiA1 ASP 85 H -0.08 0.14 0.17 -0.55 8.40 8.08 1cwiA1 ASP 85 HA -0.22 0.04 0.63 -0.75 4.63 4.33 1cwiA1 ASP 85 HB2 -0.06 0.03 0.17 -0.04 2.71 2.81 1cwiA1 ASP 85 HB3 -0.50 0.06 -0.04 -0.04 2.70 2.18 1cwiA1 GLU 86 H -0.15 0.14 0.17 -0.55 8.60 8.21 1cwiA1 GLU 86 HA -0.06 0.08 0.37 -0.75 4.29 3.92 1cwiA1 GLU 86 HB2 0.03 0.03 0.12 -0.04 2.09 2.23 1cwiA1 GLU 86 HB3 -0.05 -0.03 0.16 -0.04 1.99 2.04 1cwiA1 GLU 86 HG2 -0.03 0.10 -0.07 -0.04 2.34 2.30 1cwiA1 GLU 86 HG3 -0.02 0.05 0.05 -0.04 2.34 2.39 1cwiA1 ASN 87 H -0.31 0.29 0.11 -0.55 8.53 8.07 1cwiA1 ASN 87 HA -0.21 0.16 0.26 -0.75 4.76 4.22 1cwiA1 ASN 87 HB2 -0.03 -0.07 0.19 -0.04 2.88 2.92 1cwiA1 ASN 87 HB3 -0.06 0.25 0.13 -0.04 2.79 3.07 1cwiA1 ASN 87 HD21 0.00 0.33 0.05 -0.04 7.03 7.37 1cwiA1 ASN 87 HD22 -0.02 0.05 -0.03 -0.04 7.74 7.69 1cwiA1 PHE 88 H 0.05 0.24 0.03 -0.55 8.34 8.11 1cwiA1 PHE 88 HA 0.05 0.15 0.78 -0.75 4.62 4.85 1cwiA1 PHE 88 HB2 0.03 0.05 0.10 -0.04 3.15 3.29 1cwiA1 PHE 88 HB3 0.06 -0.05 0.21 -0.04 3.06 3.23 1cwiA1 PHE 88 HD2 0.06 0.02 -0.15 -0.04 7.28 7.16 1cwiA1 PHE 88 HE2 0.02 -0.03 -0.44 -0.04 7.38 6.89 1cwiA1 PHE 88 HZ -0.02 -0.04 -0.16 -0.04 7.32 7.06 1cwiA1 ILE 89 H 0.03 0.09 -0.07 -0.55 8.25 7.76 1cwiA1 ILE 89 HA 0.05 0.10 0.49 -0.75 4.18 4.08 1cwiA1 ILE 89 HB 0.01 -0.02 0.10 -0.04 1.89 1.93 1cwiA1 ILE 89 HG12 0.02 0.04 0.06 -0.04 1.49 1.57 1cwiA1 ILE 89 HG13 0.02 -0.16 0.08 -0.04 1.21 1.10 1cwiA1 ILE 89 HG23 -0.01 0.01 -0.07 -0.04 0.93 0.82 1cwiA1 ILE 89 HD13 0.00 0.04 0.05 -0.04 0.88 0.93 1cwiA1 LEU 90 H 0.05 0.02 -0.10 -0.55 8.37 7.79 1cwiA1 LEU 90 HA -0.02 0.15 0.68 -0.75 4.35 4.41 1cwiA1 LEU 90 HB2 0.02 0.01 0.05 -0.04 1.64 1.68 1cwiA1 LEU 90 HB3 -0.04 0.05 0.03 -0.04 1.64 1.63 1cwiA1 LEU 90 HG -0.02 -0.10 -0.06 -0.04 1.64 1.41 1cwiA1 LEU 90 HD13 0.00 0.04 -0.08 -0.04 0.93 0.86 1cwiA1 LEU 90 HD23 -0.18 0.03 -0.09 -0.04 0.89 0.61 1cwiA1 LYS 91 H -0.01 0.15 0.17 -0.55 8.42 8.17 1cwiA1 LYS 91 HA 0.07 0.22 0.96 -0.75 4.32 4.81 1cwiA1 LYS 91 HB2 0.03 -0.00 -0.04 -0.04 1.87 1.81 1cwiA1 LYS 91 HB3 0.08 -0.07 0.04 -0.04 1.79 1.81 1cwiA1 LYS 91 HG2 0.08 0.04 -0.12 -0.04 1.46 1.42 1cwiA1 LYS 91 HG3 0.04 0.03 -0.22 -0.04 1.46 1.27 1cwiA1 LYS 91 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 1cwiA1 LYS 91 HD3 0.04 0.00 -0.02 -0.04 1.68 1.67 1cwiA1 LYS 91 HE2 0.04 0.04 -0.03 -0.04 2.99 3.00 1cwiA1 LYS 91 HE3 0.02 0.05 0.00 -0.04 2.99 3.02 1cwiA1 HIS 92 H 0.22 0.20 0.02 -0.55 8.41 8.31 1cwiA1 HIS 92 HA -0.03 0.13 0.50 -0.75 4.63 4.47 1cwiA1 HIS 92 HB2 -0.10 0.02 0.03 -0.04 3.26 3.17 1cwiA1 HIS 92 HB3 -0.07 0.00 0.11 -0.04 3.20 3.19 1cwiA1 HIS 92 HD2 0.09 0.01 -0.10 -0.04 6.97 6.92 1cwiA1 HIS 92 HE1 0.21 0.30 -0.04 -0.04 7.75 8.18 1cwiA1 THR 93 H -0.00 0.40 0.02 -0.55 8.28 8.15 1cwiA1 THR 93 HA 0.02 0.09 0.54 -0.75 4.39 4.29 1cwiA1 THR 93 HB 0.01 0.03 0.03 -0.04 4.32 4.35 1cwiA1 THR 93 HG23 0.01 -0.01 -0.11 -0.04 1.22 1.06 1cwiA1 GLY 94 H 0.01 0.24 -0.07 -0.55 8.43 8.07 1cwiA1 GLY 94 HA2 0.03 -0.04 0.06 -0.51 4.01 3.55 1cwiA1 GLY 94 HA3 0.02 0.13 0.40 -0.51 4.01 4.05 1cwiA1 PRO 95 HA 0.03 0.10 0.04 -0.51 4.44 4.09 1cwiA1 PRO 95 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 1cwiA1 PRO 95 HB3 0.03 0.06 -0.02 -0.04 2.02 2.04 1cwiA1 PRO 95 HG2 0.03 0.04 0.02 -0.04 2.03 2.07 1cwiA1 PRO 95 HG3 0.04 0.25 -0.19 -0.04 2.03 2.09 1cwiA1 PRO 95 HD2 0.02 0.13 0.10 -0.04 3.68 3.89 1cwiA1 PRO 95 HD3 0.03 0.06 0.10 -0.04 3.65 3.81 1cwiA1 GLY 96 H 0.01 0.74 0.26 -0.55 8.43 8.89 1cwiA1 GLY 96 HA2 0.01 -0.07 0.36 -0.51 4.01 3.80 1cwiA1 GLY 96 HA3 -0.00 0.17 0.67 -0.51 4.01 4.33 1cwiA1 ILE 97 H -0.03 0.29 -0.12 -0.55 8.25 7.84 1cwiA1 ILE 97 HA -0.12 0.14 0.57 -0.75 4.18 4.01 1cwiA1 ILE 97 HB -0.06 0.02 0.17 -0.04 1.89 1.98 1cwiA1 ILE 97 HG12 -0.02 0.11 -0.03 -0.04 1.49 1.51 1cwiA1 ILE 97 HG13 -0.04 -0.26 0.16 -0.04 1.21 1.02 1cwiA1 ILE 97 HG23 -0.26 -0.02 -0.15 -0.04 0.93 0.46 1cwiA1 ILE 97 HD13 -0.02 0.04 0.07 -0.04 0.88 0.93 1cwiA1 LEU 98 H -0.39 0.62 0.31 -0.55 8.37 8.37 1cwiA1 LEU 98 HA -0.46 0.31 0.96 -0.75 4.35 4.40 1cwiA1 LEU 98 HB2 -0.63 0.00 -0.18 -0.04 1.64 0.80 1cwiA1 LEU 98 HB3 -1.18 -0.19 0.05 -0.04 1.64 0.28 1cwiA1 LEU 98 HG -1.35 0.02 -0.17 -0.04 1.64 0.11 1cwiA1 LEU 98 HD13 -0.66 0.04 -0.14 -0.04 0.93 0.13 1cwiA1 LEU 98 HD23 -1.57 -0.01 -0.18 -0.04 0.89 -0.91 1cwiA1 SER 99 H -0.58 0.63 0.34 -0.55 8.46 8.29 1cwiA1 SER 99 HA -0.07 0.15 0.95 -0.75 4.49 4.77 1cwiA1 SER 99 HB2 -0.49 -0.07 -0.46 -0.04 3.95 2.89 1cwiA1 SER 99 HB3 -1.46 0.01 -0.18 -0.04 3.93 2.26 1cwiA1 MET 100 H 0.30 0.49 0.19 -0.55 8.47 8.90 1cwiA1 MET 100 HA 0.35 0.13 0.86 -0.75 4.52 5.11 1cwiA1 MET 100 HB2 0.18 -0.18 0.19 -0.04 2.15 2.30 1cwiA1 MET 100 HB3 0.14 0.19 0.07 -0.04 2.03 2.40 1cwiA1 MET 100 HG2 0.02 -0.00 0.04 -0.04 2.63 2.65 1cwiA1 MET 100 HG3 -0.07 -0.06 0.03 -0.04 2.56 2.42 1cwiA1 MET 100 HE3 0.18 0.01 -0.15 -0.04 2.10 2.10 1cwiA1 ALA 101 H 0.37 0.29 0.09 -0.55 8.40 8.60 1cwiA1 ALA 101 HA 0.42 0.08 0.54 -0.75 4.34 4.62 1cwiA1 ALA 101 HB3 0.20 0.00 -0.11 -0.04 1.41 1.46 1cwiA1 ASN 102 H 0.25 0.25 0.12 -0.55 8.53 8.60 1cwiA1 ASN 102 HA 0.08 0.18 0.29 -0.75 4.76 4.55 1cwiA1 ASN 102 HB2 0.00 -0.08 0.06 -0.04 2.88 2.83 1cwiA1 ASN 102 HB3 0.05 0.09 -0.20 -0.04 2.79 2.68 1cwiA1 ASN 102 HD21 -0.46 0.30 0.00 -0.04 7.03 6.82 1cwiA1 ASN 102 HD22 -0.02 -0.12 -0.10 -0.04 7.74 7.47 1cwiA1 ALA 103 H 0.02 0.23 -0.02 -0.55 8.40 8.08 1cwiA1 ALA 103 HA 0.04 0.15 0.67 -0.75 4.34 4.45 1cwiA1 ALA 103 HB3 0.02 0.02 0.05 -0.04 1.41 1.46 1cwiA1 GLY 104 H -0.01 0.08 -0.09 -0.55 8.43 7.86 1cwiA1 GLY 104 HA2 -0.01 0.03 0.22 -0.51 4.01 3.73 1cwiA1 GLY 104 HA3 -0.00 0.26 0.78 -0.51 4.01 4.54 1cwiA1 PRO 105 HA 0.04 -0.03 0.44 -0.51 4.44 4.37 1cwiA1 PRO 105 HB2 0.01 0.04 0.09 -0.04 2.28 2.38 1cwiA1 PRO 105 HB3 0.04 0.02 0.09 -0.04 2.02 2.13 1cwiA1 PRO 105 HG2 0.01 0.05 0.09 -0.04 2.03 2.13 1cwiA1 PRO 105 HG3 0.01 0.07 0.09 -0.04 2.03 2.15 1cwiA1 PRO 105 HD2 0.00 0.15 0.19 -0.04 3.68 3.98 1cwiA1 PRO 105 HD3 -0.01 0.10 0.18 -0.04 3.65 3.89 1cwiA1 ASN 106 H 0.01 0.07 0.21 -0.55 8.53 8.28 1cwiA1 ASN 106 HA -0.07 -0.12 0.42 -0.75 4.76 4.23 1cwiA1 ASN 106 HB2 -0.00 0.22 -0.17 -0.04 2.88 2.88 1cwiA1 ASN 106 HB3 -0.02 -0.02 0.09 -0.04 2.79 2.80 1cwiA1 ASN 106 HD21 0.02 0.03 -0.03 -0.04 7.03 7.02 1cwiA1 ASN 106 HD22 0.01 0.08 -0.12 -0.04 7.74 7.67 1cwiA1 THR 107 H -0.05 0.12 -0.10 -0.55 8.28 7.70 1cwiA1 THR 107 HA -0.03 0.20 0.74 -0.75 4.39 4.55 1cwiA1 THR 107 HB -0.00 -0.03 0.07 -0.04 4.32 4.32 1cwiA1 THR 107 HG23 -0.00 0.09 -0.31 -0.04 1.22 0.95 1cwiA1 ASN 108 H -0.26 0.50 -0.00 -0.55 8.53 8.22 1cwiA1 ASN 108 HA -0.10 0.15 0.45 -0.75 4.76 4.50 1cwiA1 ASN 108 HB2 -1.50 -0.01 0.07 -0.04 2.88 1.40 1cwiA1 ASN 108 HB3 -0.70 0.04 -0.01 -0.04 2.79 2.09 1cwiA1 ASN 108 HD21 -0.27 -0.16 -0.10 -0.04 7.03 6.46 1cwiA1 ASN 108 HD22 -0.67 0.29 -0.48 -0.04 7.74 6.84 1cwiA1 GLY 109 H 0.08 0.15 0.07 -0.55 8.43 8.18 1cwiA1 GLY 109 HA2 0.20 0.23 0.78 -0.51 4.01 4.71 1cwiA1 GLY 109 HA3 0.09 0.02 0.28 -0.51 4.01 3.89 1cwiA1 SER 110 H 0.11 0.07 0.05 -0.55 8.46 8.14 1cwiA1 SER 110 HA 0.36 0.20 0.84 -0.75 4.49 5.14 1cwiA1 SER 110 HB2 0.48 -0.02 0.15 -0.04 3.95 4.52 1cwiA1 SER 110 HB3 0.29 0.39 0.04 -0.04 3.93 4.60 1cwiA1 GLN 111 H 0.16 -0.05 0.10 -0.55 8.47 8.14 1cwiA1 GLN 111 HA 0.15 0.17 0.69 -0.75 4.36 4.62 1cwiA1 GLN 111 HB2 0.11 -0.03 0.04 -0.04 2.15 2.22 1cwiA1 GLN 111 HB3 0.09 0.04 0.01 -0.04 2.02 2.13 1cwiA1 GLN 111 HG2 0.04 -0.13 -0.29 -0.04 2.40 1.98 1cwiA1 GLN 111 HG3 0.01 0.06 -0.04 -0.04 2.39 2.38 1cwiA1 GLN 111 HE21 -0.13 0.47 -0.28 -0.04 6.97 6.99 1cwiA1 GLN 111 HE22 -0.10 0.45 -0.21 -0.04 7.69 7.79 1cwiA1 PHE 112 H -0.34 0.59 0.47 -0.55 8.34 8.50 1cwiA1 PHE 112 HA 0.27 0.00 1.02 -0.75 4.62 5.16 1cwiA1 PHE 112 HB2 0.19 0.01 0.01 -0.04 3.15 3.32 1cwiA1 PHE 112 HB3 0.37 0.07 -0.30 -0.04 3.06 3.16 1cwiA1 PHE 112 HD2 0.13 0.20 -0.18 -0.04 7.28 7.39 1cwiA1 PHE 112 HE2 -0.16 -0.03 -0.18 -0.04 7.38 6.97 1cwiA1 PHE 112 HZ -0.22 0.00 -0.18 -0.04 7.32 6.88 1cwiA1 PHE 113 H -0.05 0.69 0.37 -0.55 8.34 8.79 1cwiA1 PHE 113 HA -0.01 0.23 0.71 -0.75 4.62 4.80 1cwiA1 PHE 113 HB2 -0.13 -0.01 -0.06 -0.04 3.15 2.91 1cwiA1 PHE 113 HB3 -0.11 0.02 -0.06 -0.04 3.06 2.87 1cwiA1 PHE 113 HD2 -0.07 -0.05 -0.38 -0.04 7.28 6.75 1cwiA1 PHE 113 HE2 0.00 0.12 -0.36 -0.04 7.38 7.10 1cwiA1 PHE 113 HZ -0.01 -0.00 -0.19 -0.04 7.32 7.08 1cwiA1 ILE 114 H 0.23 0.59 0.31 -0.55 8.25 8.83 1cwiA1 ILE 114 HA -0.04 0.31 0.93 -0.75 4.18 4.62 1cwiA1 ILE 114 HB 0.15 -0.07 0.13 -0.04 1.89 2.06 1cwiA1 ILE 114 HG12 0.17 0.01 -0.12 -0.04 1.49 1.51 1cwiA1 ILE 114 HG13 0.40 -0.04 -0.19 -0.04 1.21 1.34 1cwiA1 ILE 114 HG23 0.09 0.03 -0.17 -0.04 0.93 0.83 1cwiA1 ILE 114 HD13 0.44 -0.01 -0.10 -0.04 0.88 1.17 1cwiA1 CYS 115 H -0.03 0.63 0.18 -0.55 8.50 8.73 1cwiA1 CYS 115 HA 0.07 0.19 0.64 -0.75 4.58 4.73 1cwiA1 CYS 115 HB2 0.02 -0.14 0.20 -0.04 2.97 3.00 1cwiA1 CYS 115 HB3 0.07 0.22 0.05 -0.04 2.97 3.28 1cwiA1 THR 116 H 0.07 0.69 0.10 -0.55 8.28 8.59 1cwiA1 THR 116 HA 0.04 0.06 0.83 -0.75 4.39 4.56 1cwiA1 THR 116 HB 0.05 -0.02 0.08 -0.04 4.32 4.39 1cwiA1 THR 116 HG23 0.03 0.01 -0.23 -0.04 1.22 1.00 1cwiA1 ALA 117 H 0.09 0.32 -0.13 -0.55 8.40 8.13 1cwiA1 ALA 117 HA 0.07 0.07 0.59 -0.75 4.34 4.32 1cwiA1 ALA 117 HB3 0.15 0.04 -0.06 -0.04 1.41 1.49 1cwiA1 LYS 118 H 0.07 0.14 0.07 -0.55 8.42 8.14 1cwiA1 LYS 118 HA 0.02 0.04 0.31 -0.75 4.32 3.93 1cwiA1 LYS 118 HB2 0.04 0.15 -0.06 -0.04 1.87 1.96 1cwiA1 LYS 118 HB3 0.06 -0.03 0.14 -0.04 1.79 1.93 1cwiA1 LYS 118 HG2 0.04 -0.18 -0.10 -0.04 1.46 1.17 1cwiA1 LYS 118 HG3 0.02 0.18 0.08 -0.04 1.46 1.69 1cwiA1 LYS 118 HD2 0.04 0.18 0.08 -0.04 1.69 1.94 1cwiA1 LYS 118 HD3 0.05 -0.03 0.04 -0.04 1.68 1.70 1cwiA1 LYS 118 HE2 0.04 -0.02 0.02 -0.04 2.99 2.99 1cwiA1 LYS 118 HE3 0.04 0.02 0.03 -0.04 2.99 3.03 1cwiA1 THR 119 H -0.12 0.31 0.03 -0.55 8.28 7.96 1cwiA1 THR 119 HA -1.47 0.16 0.71 -0.75 4.39 3.04 1cwiA1 THR 119 HB -1.14 -0.02 0.09 -0.04 4.32 3.20 1cwiA1 THR 119 HG23 0.08 0.09 -0.24 -0.04 1.22 1.11 1cwiA1 GLU 120 H -0.12 0.24 -0.11 -0.55 8.60 8.07 1cwiA1 GLU 120 HA -0.06 0.03 0.32 -0.75 4.29 3.82 1cwiA1 GLU 120 HB2 0.05 0.02 0.10 -0.04 2.09 2.22 1cwiA1 GLU 120 HB3 0.05 0.04 0.09 -0.04 1.99 2.12 1cwiA1 GLU 120 HG2 0.20 0.05 -0.28 -0.04 2.34 2.27 1cwiA1 GLU 120 HG3 0.12 0.04 -0.04 -0.04 2.34 2.42 1cwiA1 TRP 121 H 0.04 0.08 -0.39 -0.55 7.97 7.14 1cwiA1 TRP 121 HA -0.01 0.13 0.48 -0.75 4.62 4.46 1cwiA1 TRP 121 HB2 -0.04 0.05 0.07 -0.04 3.23 3.28 1cwiA1 TRP 121 HB3 -0.03 -0.01 0.05 -0.04 3.23 3.19 1cwiA1 TRP 121 HD1 -0.06 0.03 -0.20 -0.04 7.22 6.94 1cwiA1 TRP 121 HE1 -0.21 0.02 -0.09 -0.04 10.20 9.88 1cwiA1 TRP 121 HE3 -0.02 -0.05 -0.02 -0.04 7.59 7.46 1cwiA1 TRP 121 HZ2 -0.56 0.02 -0.03 -0.04 7.44 6.83 1cwiA1 TRP 121 HZ3 -0.01 0.06 0.04 -0.04 7.13 7.18 1cwiA1 TRP 121 HH2 -0.05 0.10 0.03 -0.04 7.19 7.24 1cwiA1 LEU 122 H -0.51 0.40 -0.35 -0.55 8.37 7.36 1cwiA1 LEU 122 HA 0.01 0.19 0.72 -0.75 4.35 4.52 1cwiA1 LEU 122 HB2 -1.09 0.05 0.01 -0.04 1.64 0.57 1cwiA1 LEU 122 HB3 -0.27 -0.05 0.04 -0.04 1.64 1.32 1cwiA1 LEU 122 HG -1.02 -0.07 -0.13 -0.04 1.64 0.38 1cwiA1 LEU 122 HD13 -0.31 -0.00 -0.07 -0.04 0.93 0.51 1cwiA1 LEU 122 HD23 -0.03 0.03 -0.14 -0.04 0.89 0.71 1cwiA1 ASP 123 H -0.07 0.35 -0.16 -0.55 8.40 7.97 1cwiA1 ASP 123 HA 0.23 0.01 0.52 -0.75 4.63 4.64 1cwiA1 ASP 123 HB2 0.04 0.15 0.16 -0.04 2.71 3.01 1cwiA1 ASP 123 HB3 0.07 0.03 0.07 -0.04 2.70 2.83 1cwiA1 GLY 124 H 0.06 0.17 0.21 -0.55 8.43 8.32 1cwiA1 GLY 124 HA2 -0.66 -0.01 0.34 -0.51 4.01 3.17 1cwiA1 GLY 124 HA3 -0.30 0.11 0.40 -0.51 4.01 3.70 1cwiA1 LYS 125 H -0.08 0.40 -0.52 -0.55 8.42 7.65 1cwiA1 LYS 125 HA -0.31 0.13 0.86 -0.75 4.32 4.25 1cwiA1 LYS 125 HB2 0.09 0.08 -0.03 -0.04 1.87 1.96 1cwiA1 LYS 125 HB3 -0.12 -0.08 -0.01 -0.04 1.79 1.53 1cwiA1 LYS 125 HG2 -0.15 0.03 -0.30 -0.04 1.46 0.99 1cwiA1 LYS 125 HG3 -0.06 0.19 -0.30 -0.04 1.46 1.25 1cwiA1 LYS 125 HD2 -0.01 -0.07 -0.05 -0.04 1.69 1.52 1cwiA1 LYS 125 HD3 -0.02 -0.02 -0.06 -0.04 1.68 1.54 1cwiA1 LYS 125 HE2 0.07 0.11 0.02 -0.04 2.99 3.16 1cwiA1 LYS 125 HE3 0.11 -0.01 0.01 -0.04 2.99 3.06 1cwiA1 HIS 126 H 0.34 0.37 0.16 -0.55 8.41 8.75 1cwiA1 HIS 126 HA 0.32 0.13 0.80 -0.75 4.63 5.13 1cwiA1 HIS 126 HB2 0.45 -0.06 0.01 -0.04 3.26 3.62 1cwiA1 HIS 126 HB3 0.47 0.12 -0.05 -0.04 3.20 3.70 1cwiA1 HIS 126 HD2 0.05 0.02 -0.09 -0.04 6.97 6.90 1cwiA1 HIS 126 HE1 0.07 -0.08 -0.04 -0.04 7.75 7.66 1cwiA1 VAL 127 H 0.27 0.17 0.11 -0.55 8.24 8.24 1cwiA1 VAL 127 HA 0.19 0.12 0.52 -0.75 4.13 4.21 1cwiA1 VAL 127 HB 0.05 -0.04 0.20 -0.04 2.12 2.28 1cwiA1 VAL 127 HG13 0.01 0.02 -0.05 -0.04 0.97 0.90 1cwiA1 VAL 127 HG23 -0.30 0.04 0.06 -0.04 0.95 0.71 1cwiA1 VAL 128 H 0.09 0.21 0.23 -0.55 8.24 8.23 1cwiA1 VAL 128 HA -0.13 0.15 0.75 -0.75 4.13 4.15 1cwiA1 VAL 128 HB -0.05 -0.01 0.01 -0.04 2.12 2.02 1cwiA1 VAL 128 HG13 -0.07 0.02 -0.09 -0.04 0.97 0.79 1cwiA1 VAL 128 HG23 -0.59 0.01 -0.28 -0.04 0.95 0.06 1cwiA1 PHE 129 H -0.46 0.57 0.36 -0.55 8.34 8.26 1cwiA1 PHE 129 HA 0.08 0.19 0.91 -0.75 4.62 5.04 1cwiA1 PHE 129 HB2 -0.07 -0.10 0.04 -0.04 3.15 2.98 1cwiA1 PHE 129 HB3 -0.02 0.01 -0.21 -0.04 3.06 2.80 1cwiA1 PHE 129 HD2 -0.18 0.02 -0.13 -0.04 7.28 6.94 1cwiA1 PHE 129 HE2 -0.74 -0.04 -0.36 -0.04 7.38 6.20 1cwiA1 PHE 129 HZ -0.54 0.04 -0.20 -0.04 7.32 6.57 1cwiA1 GLY 130 H -0.64 0.37 0.36 -0.55 8.43 7.98 1cwiA1 GLY 130 HA2 -1.46 0.07 0.74 -0.51 4.01 2.85 1cwiA1 GLY 130 HA3 -0.88 0.04 0.45 -0.51 4.01 3.11 1cwiA1 LYS 131 H -0.49 0.62 0.41 -0.55 8.42 8.41 1cwiA1 LYS 131 HA -0.16 0.24 0.61 -0.75 4.32 4.25 1cwiA1 LYS 131 HB2 0.01 0.09 0.06 -0.04 1.87 1.99 1cwiA1 LYS 131 HB3 0.11 0.00 -0.00 -0.04 1.79 1.85 1cwiA1 LYS 131 HG2 0.10 -0.07 -0.06 -0.04 1.46 1.39 1cwiA1 LYS 131 HG3 -0.01 -0.06 -0.27 -0.04 1.46 1.09 1cwiA1 LYS 131 HD2 0.16 -0.02 -0.06 -0.04 1.69 1.73 1cwiA1 LYS 131 HD3 0.14 -0.04 -0.06 -0.04 1.68 1.67 1cwiA1 LYS 131 HE2 0.02 0.01 -0.01 -0.04 2.99 2.97 1cwiA1 LYS 131 HE3 0.02 0.10 -0.02 -0.04 2.99 3.05 1cwiA1 VAL 132 H -0.00 0.48 0.25 -0.55 8.24 8.42 1cwiA1 VAL 132 HA -0.06 0.12 0.64 -0.75 4.13 4.07 1cwiA1 VAL 132 HB -0.02 -0.00 0.17 -0.04 2.12 2.23 1cwiA1 VAL 132 HG13 -0.13 -0.01 -0.27 -0.04 0.97 0.52 1cwiA1 VAL 132 HG23 0.05 0.03 -0.00 -0.04 0.95 1.00 1cwiA1 LYS 133 H -0.14 0.71 0.48 -0.55 8.42 8.91 1cwiA1 LYS 133 HA -0.03 0.15 0.74 -0.75 4.32 4.42 1cwiA1 LYS 133 HB2 -0.04 -0.07 -0.05 -0.04 1.87 1.66 1cwiA1 LYS 133 HB3 -0.07 -0.03 -0.08 -0.04 1.79 1.57 1cwiA1 LYS 133 HG2 -0.02 0.01 -0.01 -0.04 1.46 1.39 1cwiA1 LYS 133 HG3 -0.00 0.00 -0.02 -0.04 1.46 1.40 1cwiA1 LYS 133 HD2 -0.01 -0.02 -0.16 -0.04 1.69 1.46 1cwiA1 LYS 133 HD3 -0.03 -0.02 -0.14 -0.04 1.68 1.45 1cwiA1 LYS 133 HE2 -0.00 -0.01 -0.06 -0.04 2.99 2.87 1cwiA1 LYS 133 HE3 -0.00 0.01 -0.05 -0.04 2.99 2.91 1cwiA1 GLU 134 H -0.15 0.37 0.30 -0.55 8.60 8.58 1cwiA1 GLU 134 HA -0.06 0.10 0.76 -0.75 4.29 4.34 1cwiA1 GLU 134 HB2 -0.05 0.12 -0.32 -0.04 2.09 1.80 1cwiA1 GLU 134 HB3 -0.08 -0.07 0.03 -0.04 1.99 1.83 1cwiA1 GLU 134 HG2 -0.05 0.03 -0.04 -0.04 2.34 2.25 1cwiA1 GLU 134 HG3 -0.05 -0.00 -0.05 -0.04 2.34 2.20 1cwiA1 GLY 135 H -0.05 0.16 0.21 -0.55 8.43 8.20 1cwiA1 GLY 135 HA2 -0.05 0.04 0.39 -0.51 4.01 3.89 1cwiA1 GLY 135 HA3 -0.09 0.36 0.85 -0.51 4.01 4.62 1cwiA1 MET 136 H -0.05 0.15 -0.01 -0.55 8.47 8.02 1cwiA1 MET 136 HA -0.03 0.09 0.41 -0.75 4.52 4.23 1cwiA1 MET 136 HB2 -0.03 0.06 0.03 -0.04 2.15 2.17 1cwiA1 MET 136 HB3 -0.02 0.03 0.04 -0.04 2.03 2.04 1cwiA1 MET 136 HG2 -0.00 0.09 -0.06 -0.04 2.63 2.62 1cwiA1 MET 136 HG3 -0.00 -0.01 -0.04 -0.04 2.56 2.47 1cwiA1 MET 136 HE3 0.01 0.00 -0.00 -0.04 2.10 2.07 1cwiA1 ASN 137 H -0.02 0.06 -0.19 -0.55 8.53 7.84 1cwiA1 ASN 137 HA -0.01 0.09 0.36 -0.75 4.76 4.46 1cwiA1 ASN 137 HB2 -0.00 0.09 0.02 -0.04 2.88 2.94 1cwiA1 ASN 137 HB3 -0.01 0.02 0.07 -0.04 2.79 2.83 1cwiA1 ASN 137 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.95 1cwiA1 ASN 137 HD22 -0.00 0.07 -0.11 -0.04 7.74 7.65 1cwiA1 ILE 138 H -0.02 0.23 -0.37 -0.55 8.25 7.54 1cwiA1 ILE 138 HA 0.01 0.10 0.45 -0.75 4.18 3.99 1cwiA1 ILE 138 HB -0.02 0.15 -0.00 -0.04 1.89 1.98 1cwiA1 ILE 138 HG12 -0.01 -0.14 0.02 -0.04 1.49 1.32 1cwiA1 ILE 138 HG13 -0.00 0.03 -0.16 -0.04 1.21 1.03 1cwiA1 ILE 138 HG23 0.02 0.01 -0.22 -0.04 0.93 0.70 1cwiA1 ILE 138 HD13 0.01 0.01 -0.18 -0.04 0.88 0.69 1cwiA1 VAL 139 H -0.02 0.29 -0.16 -0.55 8.24 7.80 1cwiA1 VAL 139 HA -0.03 0.04 0.32 -0.75 4.13 3.70 1cwiA1 VAL 139 HB -0.00 0.09 0.17 -0.04 2.12 2.34 1cwiA1 VAL 139 HG13 0.02 -0.01 -0.13 -0.04 0.97 0.82 1cwiA1 VAL 139 HG23 0.01 0.02 -0.02 -0.04 0.95 0.92 1cwiA1 GLU 140 H -0.00 0.61 -0.04 -0.55 8.60 8.62 1cwiA1 GLU 140 HA 0.00 -0.02 0.34 -0.75 4.29 3.85 1cwiA1 GLU 140 HB2 -0.00 0.10 0.12 -0.04 2.09 2.26 1cwiA1 GLU 140 HB3 -0.01 -0.01 0.01 -0.04 1.99 1.95 1cwiA1 GLU 140 HG2 0.01 -0.02 0.02 -0.04 2.34 2.31 1cwiA1 GLU 140 HG3 0.00 0.12 0.05 -0.04 2.34 2.47 1cwiA1 ALA 141 H 0.01 0.39 -0.37 -0.55 8.40 7.88 1cwiA1 ALA 141 HA -0.03 0.02 0.33 -0.75 4.34 3.91 1cwiA1 ALA 141 HB3 0.05 0.02 0.07 -0.04 1.41 1.51 1cwiA1 MET 142 H 0.03 0.47 -0.25 -0.55 8.47 8.17 1cwiA1 MET 142 HA 0.27 0.02 0.43 -0.75 4.52 4.48 1cwiA1 MET 142 HB2 -0.03 0.17 0.16 -0.04 2.15 2.40 1cwiA1 MET 142 HB3 -0.05 -0.08 -0.01 -0.04 2.03 1.86 1cwiA1 MET 142 HG2 -0.03 -0.06 -0.05 -0.04 2.63 2.45 1cwiA1 MET 142 HG3 -0.01 0.40 0.02 -0.04 2.56 2.92 1cwiA1 MET 142 HE3 -0.87 -0.01 -0.09 -0.04 2.10 1.09 1cwiA1 GLU 143 H 0.01 0.43 -0.13 -0.55 8.60 8.36 1cwiA1 GLU 143 HA 0.03 -0.02 0.27 -0.75 4.29 3.81 1cwiA1 GLU 143 HB2 -0.01 0.22 0.04 -0.04 2.09 2.30 1cwiA1 GLU 143 HB3 0.01 -0.08 -0.04 -0.04 1.99 1.83 1cwiA1 GLU 143 HG2 0.03 -0.03 -0.09 -0.04 2.34 2.20 1cwiA1 GLU 143 HG3 0.01 0.13 -0.03 -0.04 2.34 2.41 1cwiA1 ARG 144 H -0.13 0.33 -0.45 -0.55 8.46 7.66 1cwiA1 ARG 144 HA -0.16 0.02 0.49 -0.75 4.34 3.94 1cwiA1 ARG 144 HB2 -0.48 0.31 0.12 -0.04 1.90 1.81 1cwiA1 ARG 144 HB3 -0.67 -0.03 -0.04 -0.04 1.80 1.02 1cwiA1 ARG 144 HG2 -0.20 -0.03 0.04 -0.04 1.67 1.43 1cwiA1 ARG 144 HG3 -0.17 -0.03 0.07 -0.04 1.67 1.50 1cwiA1 ARG 144 HD2 -0.08 -0.06 -0.03 -0.04 3.22 3.01 1cwiA1 ARG 144 HD3 -0.10 -0.07 -0.03 -0.04 3.22 2.97 1cwiA1 PHE 145 H -0.02 0.48 -0.27 -0.55 8.34 7.98 1cwiA1 PHE 145 HA 0.02 0.15 0.84 -0.75 4.62 4.87 1cwiA1 PHE 145 HB2 0.02 0.12 0.09 -0.04 3.15 3.33 1cwiA1 PHE 145 HB3 0.02 -0.23 0.21 -0.04 3.06 3.03 1cwiA1 PHE 145 HD2 0.01 0.05 0.03 -0.04 7.28 7.33 1cwiA1 PHE 145 HE2 0.01 -0.00 -0.08 -0.04 7.38 7.26 1cwiA1 PHE 145 HZ 0.01 -0.01 -0.05 -0.04 7.32 7.22 1cwiA1 GLY 146 H 0.06 0.35 -0.27 -0.55 8.43 8.02 1cwiA1 GLY 146 HA2 0.09 0.13 0.68 -0.51 4.01 4.40 1cwiA1 GLY 146 HA3 0.07 -0.04 0.24 -0.51 4.01 3.77 1cwiA1 SER 147 H 0.06 0.47 0.29 -0.55 8.46 8.73 1cwiA1 SER 147 HA 0.04 0.16 0.68 -0.75 4.49 4.61 1cwiA1 SER 147 HB2 0.03 -0.17 0.16 -0.04 3.95 3.93 1cwiA1 SER 147 HB3 0.04 0.19 -0.13 -0.04 3.93 4.00 1cwiA1 ARG 148 H 0.03 0.17 0.18 -0.55 8.46 8.29 1cwiA1 ARG 148 HA 0.04 0.11 0.47 -0.75 4.34 4.21 1cwiA1 ARG 148 HB2 0.02 0.02 0.17 -0.04 1.90 2.07 1cwiA1 ARG 148 HB3 0.02 -0.03 0.13 -0.04 1.80 1.87 1cwiA1 ARG 148 HG2 0.01 0.03 0.09 -0.04 1.67 1.75 1cwiA1 ARG 148 HG3 0.00 0.01 0.05 -0.04 1.67 1.69 1cwiA1 ARG 148 HD2 0.00 -0.00 -0.14 -0.04 3.22 3.04 1cwiA1 ARG 148 HD3 -0.01 0.01 -0.04 -0.04 3.22 3.14 1cwiA1 ASN 149 H 0.03 0.05 -0.14 -0.55 8.53 7.92 1cwiA1 ASN 149 HA 0.03 0.20 0.76 -0.75 4.76 5.00 1cwiA1 ASN 149 HB2 0.03 0.04 0.17 -0.04 2.88 3.07 1cwiA1 ASN 149 HB3 0.02 -0.02 0.08 -0.04 2.79 2.83 1cwiA1 ASN 149 HD21 0.03 0.07 -0.02 -0.04 7.03 7.07 1cwiA1 ASN 149 HD22 0.02 -0.03 0.03 -0.04 7.74 7.73 1cwiA1 GLY 150 H 0.05 0.45 -0.51 -0.55 8.43 7.87 1cwiA1 GLY 150 HA2 0.06 0.17 0.17 -0.51 4.01 3.90 1cwiA1 GLY 150 HA3 0.05 0.08 0.22 -0.51 4.01 3.85 1cwiA1 LYS 151 H 0.05 -0.01 -0.35 -0.55 8.42 7.56 1cwiA1 LYS 151 HA 0.06 0.14 0.48 -0.75 4.32 4.25 1cwiA1 LYS 151 HB2 0.04 -0.11 0.04 -0.04 1.87 1.80 1cwiA1 LYS 151 HB3 0.05 0.12 -0.05 -0.04 1.79 1.86 1cwiA1 LYS 151 HG2 0.05 0.06 0.07 -0.04 1.46 1.60 1cwiA1 LYS 151 HG3 0.04 -0.00 0.02 -0.04 1.46 1.48 1cwiA1 LYS 151 HD2 0.03 -0.05 -0.00 -0.04 1.69 1.63 1cwiA1 LYS 151 HD3 0.04 0.05 0.01 -0.04 1.68 1.73 1cwiA1 LYS 151 HE2 0.04 0.03 0.03 -0.04 2.99 3.04 1cwiA1 LYS 151 HE3 0.03 -0.01 0.02 -0.04 2.99 2.99 1cwiA1 THR 152 H 0.07 0.13 0.25 -0.55 8.28 8.18 1cwiA1 THR 152 HA 0.10 0.38 0.93 -0.75 4.39 5.05 1cwiA1 THR 152 HB 0.10 0.02 0.19 -0.04 4.32 4.59 1cwiA1 THR 152 HG23 0.10 0.02 -0.04 -0.04 1.22 1.26 1cwiA1 SER 153 H 0.16 0.62 0.35 -0.55 8.46 9.04 1cwiA1 SER 153 HA 0.07 0.10 0.70 -0.75 4.49 4.61 1cwiA1 SER 153 HB2 0.10 -0.06 0.13 -0.04 3.95 4.08 1cwiA1 SER 153 HB3 0.09 0.02 0.08 -0.04 3.93 4.08 1cwiA1 LYS 154 H 0.05 0.25 0.02 -0.55 8.42 8.19 1cwiA1 LYS 154 HA -0.03 0.16 0.67 -0.75 4.32 4.36 1cwiA1 LYS 154 HB2 -0.46 -0.01 -0.01 -0.04 1.87 1.34 1cwiA1 LYS 154 HB3 -0.30 -0.06 -0.11 -0.04 1.79 1.29 1cwiA1 LYS 154 HG2 -0.25 -0.01 -0.07 -0.04 1.46 1.09 1cwiA1 LYS 154 HG3 -0.07 0.02 0.07 -0.04 1.46 1.44 1cwiA1 LYS 154 HD2 0.11 0.07 -0.42 -0.04 1.69 1.41 1cwiA1 LYS 154 HD3 0.21 -0.02 -0.11 -0.04 1.68 1.72 1cwiA1 LYS 154 HE2 0.04 0.04 0.01 -0.04 2.99 3.04 1cwiA1 LYS 154 HE3 0.13 -0.01 -0.03 -0.04 2.99 3.03 1cwiA1 LYS 155 H -0.05 0.14 0.12 -0.55 8.42 8.07 1cwiA1 LYS 155 HA 0.01 0.15 0.65 -0.75 4.32 4.37 1cwiA1 LYS 155 HB2 -0.00 0.07 0.08 -0.04 1.87 1.98 1cwiA1 LYS 155 HB3 -0.02 -0.10 0.21 -0.04 1.79 1.83 1cwiA1 LYS 155 HG2 -0.00 0.02 -0.05 -0.04 1.46 1.38 1cwiA1 LYS 155 HG3 0.01 -0.05 -0.32 -0.04 1.46 1.06 1cwiA1 LYS 155 HD2 0.04 0.03 -0.03 -0.04 1.69 1.69 1cwiA1 LYS 155 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1cwiA1 LYS 155 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.87 1cwiA1 LYS 155 HE3 0.03 0.01 -0.19 -0.04 2.99 2.79 1cwiA1 ILE 156 H 0.05 0.30 0.25 -0.55 8.25 8.30 1cwiA1 ILE 156 HA -0.02 0.26 0.85 -0.75 4.18 4.51 1cwiA1 ILE 156 HB 0.17 -0.03 0.27 -0.04 1.89 2.25 1cwiA1 ILE 156 HG12 0.03 0.14 0.07 -0.04 1.49 1.68 1cwiA1 ILE 156 HG13 0.05 0.00 0.02 -0.04 1.21 1.24 1cwiA1 ILE 156 HG23 0.01 -0.00 -0.06 -0.04 0.93 0.84 1cwiA1 ILE 156 HD13 -0.34 -0.03 -0.23 -0.04 0.88 0.23 1cwiA1 THR 157 H 0.06 0.51 0.32 -0.55 8.28 8.62 1cwiA1 THR 157 HA 0.13 0.25 1.01 -0.75 4.39 5.02 1cwiA1 THR 157 HB 0.04 0.11 -0.21 -0.04 4.32 4.22 1cwiA1 THR 157 HG23 0.03 -0.00 -0.33 -0.04 1.22 0.87 1cwiA1 ILE 158 H 0.05 0.80 0.13 -0.55 8.25 8.68 1cwiA1 ILE 158 HA 0.08 0.12 0.76 -0.75 4.18 4.39 1cwiA1 ILE 158 HB -0.11 0.08 0.20 -0.04 1.89 2.02 1cwiA1 ILE 158 HG12 -0.06 -0.04 -0.12 -0.04 1.49 1.24 1cwiA1 ILE 158 HG13 0.05 0.01 -0.19 -0.04 1.21 1.05 1cwiA1 ILE 158 HG23 -0.33 -0.05 -0.16 -0.04 0.93 0.36 1cwiA1 ILE 158 HD13 -0.69 -0.02 -0.13 -0.04 0.88 0.01 1cwiA1 ALA 159 H 0.07 0.43 0.18 -0.55 8.40 8.53 1cwiA1 ALA 159 HA 0.03 0.05 0.43 -0.75 4.34 4.09 1cwiA1 ALA 159 HB3 0.05 -0.02 -0.04 -0.04 1.41 1.36 1cwiA1 ASP 160 H 0.08 0.31 0.13 -0.55 8.40 8.38 1cwiA1 ASP 160 HA 0.02 0.19 0.66 -0.75 4.63 4.74 1cwiA1 ASP 160 HB2 0.10 0.04 -0.28 -0.04 2.71 2.52 1cwiA1 ASP 160 HB3 0.24 -0.09 -0.08 -0.04 2.70 2.72 1cwiA1 CYS 161 H -0.09 0.43 0.26 -0.55 8.50 8.56 1cwiA1 CYS 161 HA -0.77 0.10 0.56 -0.75 4.58 3.72 1cwiA1 CYS 161 HB2 -0.02 0.02 0.26 -0.04 2.97 3.20 1cwiA1 CYS 161 HB3 -0.03 -0.04 0.19 -0.04 2.97 3.04 1cwiA1 GLY 162 H -0.80 0.35 0.37 -0.55 8.43 7.80 1cwiA1 GLY 162 HA2 -0.13 0.19 0.22 -0.51 4.01 3.78 1cwiA1 GLY 162 HA3 -0.06 0.09 0.51 -0.51 4.01 4.04 1cwiA1 GLN 163 H 0.06 0.24 0.17 -0.55 8.47 8.40 1cwiA1 GLN 163 HA 0.11 0.10 1.04 -0.75 4.36 4.85 1cwiA1 GLN 163 HB2 0.02 0.00 0.02 -0.04 2.15 2.15 1cwiA1 GLN 163 HB3 0.04 0.06 0.10 -0.04 2.02 2.18 1cwiA1 GLN 163 HG2 0.06 -0.05 -0.18 -0.04 2.40 2.19 1cwiA1 GLN 163 HG3 0.06 0.02 0.05 -0.04 2.39 2.48 1cwiA1 GLN 163 HE21 0.02 0.07 -0.01 -0.04 6.97 7.02 1cwiA1 GLN 163 HE22 0.04 -0.20 0.02 -0.04 7.69 7.51 1cwiA1 LEU 164 H 0.14 0.56 0.34 -0.55 8.37 8.86 1cwiA1 LEU 164 HA 0.10 0.19 0.76 -0.75 4.35 4.64 1cwiA1 LEU 164 HB2 0.08 -0.07 0.08 -0.04 1.64 1.69 1cwiA1 LEU 164 HB3 0.03 0.03 -0.01 -0.04 1.64 1.65 1cwiA1 LEU 164 HG 0.32 -0.05 -0.23 -0.04 1.64 1.64 1cwiA1 LEU 164 HD13 0.02 -0.01 -0.14 -0.04 0.93 0.76 1cwiA1 LEU 164 HD23 -0.13 0.03 -0.16 -0.04 0.89 0.59 1cwiA1 GLU 165 H 0.06 0.14 0.22 -0.55 8.60 8.48 1cwiA1 GLU 165 HA 0.03 0.23 0.56 -0.75 4.29 4.35 1cwiA1 GLU 165 HB2 0.02 0.03 -0.35 -0.04 2.09 1.76 1cwiA1 GLU 165 HB3 0.03 -0.03 0.05 -0.04 1.99 2.00 1cwiA1 GLU 165 HG2 0.02 0.02 0.02 -0.04 2.34 2.36 1cwiA1 GLU 165 HG3 0.02 0.06 0.03 -0.04 2.34 2.40