============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 24 rings ring int. center anis. iso. PHE 9 1.000 10.742 15.977 66.798 -99.200 -91.000 PHE 24 1.000 14.786 3.248 68.867 -99.200 -91.000 PHE 29 1.000 6.986 12.842 68.682 -99.200 -91.000 HIS 34 0.900 -5.090 23.476 76.859 -99.200 -91.000 TYR 38 0.840 3.523 9.385 70.926 -99.200 -91.000 TYR 39 0.840 -1.625 12.900 66.138 -99.200 -91.000 TYR 41 0.840 3.398 12.150 57.164 -99.200 -91.000 PHE 43 1.000 5.774 9.383 51.592 -99.200 -91.000 PHE 90 1.000 13.881 11.073 62.265 -99.200 -91.000 TYR 92 0.840 20.730 16.392 65.733 -99.200 -91.000 PHE 94 1.000 12.986 16.391 72.130 -99.200 -91.000 TYR 98 0.840 4.650 10.936 80.362 -99.200 -91.000 TYR 104 0.840 14.748 8.044 76.921 -99.200 -91.000 PHE 106 1.000 16.115 8.803 69.730 -99.200 -91.000 TRP 116 1.040 9.474 20.160 67.993 -99.200 -91.000 TRP6 116 1.020 7.339 19.372 68.602 -99.200 -91.000 HIS 118 0.900 14.426 28.658 73.452 -99.200 -91.000 TYR 126 0.840 3.652 31.212 83.357 -99.200 -91.000 TYR 134 0.840 19.119 16.585 83.447 -99.200 -91.000 HIS 135 0.900 17.588 10.141 86.768 -99.200 -91.000 PHE 138 1.000 18.759 8.258 75.729 -99.200 -91.000 TRP 139 1.040 14.980 3.283 83.227 -99.200 -91.000 TRP6 139 1.020 14.487 1.075 82.640 -99.200 -91.000 TYR 144 0.840 16.060 6.956 84.120 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1b55B1 ALA 2 HA 0.08 -0.02 0.24 -0.75 4.34 3.88 1b55B1 ALA 2 HB3 0.12 -0.04 0.08 -0.04 1.41 1.52 1b55B1 ALA 3 H 0.05 0.13 -0.09 -0.55 8.40 7.95 1b55B1 ALA 3 HA 0.02 -0.04 0.33 -0.75 4.34 3.90 1b55B1 ALA 3 HB3 0.01 0.09 0.24 -0.04 1.41 1.71 1b55B1 VAL 4 H 0.03 0.05 0.17 -0.55 8.24 7.93 1b55B1 VAL 4 HA 0.04 0.18 0.67 -0.75 4.13 4.27 1b55B1 VAL 4 HB 0.03 -0.01 0.11 -0.04 2.12 2.21 1b55B1 VAL 4 HG13 0.07 -0.08 0.21 -0.04 0.97 1.13 1b55B1 VAL 4 HG23 0.06 -0.02 0.10 -0.04 0.95 1.04 1b55B1 ILE 5 H -0.01 0.22 0.57 -0.55 8.25 8.47 1b55B1 ILE 5 HA -0.07 0.11 0.72 -0.75 4.18 4.19 1b55B1 ILE 5 HB -0.10 0.01 -0.11 -0.04 1.89 1.65 1b55B1 ILE 5 HG12 -0.07 -0.04 -0.06 -0.04 1.49 1.28 1b55B1 ILE 5 HG13 -0.05 0.16 -0.19 -0.04 1.21 1.09 1b55B1 ILE 5 HG23 -0.18 -0.01 -0.03 -0.04 0.93 0.68 1b55B1 ILE 5 HD13 -0.05 0.02 -0.12 -0.04 0.88 0.69 1b55B1 LEU 6 H -0.00 0.08 0.38 -0.55 8.37 8.28 1b55B1 LEU 6 HA -0.04 0.12 0.58 -0.75 4.35 4.27 1b55B1 LEU 6 HB2 -0.74 -0.04 -0.75 -0.04 1.64 0.08 1b55B1 LEU 6 HB3 -1.25 -0.05 -0.21 -0.04 1.64 0.08 1b55B1 LEU 6 HG -0.29 -0.10 -0.00 -0.04 1.64 1.22 1b55B1 LEU 6 HD13 -0.21 0.03 0.20 -0.04 0.93 0.92 1b55B1 LEU 6 HD23 -1.51 -0.01 -0.19 -0.04 0.89 -0.87 1b55B1 GLU 7 H 0.69 0.20 -0.07 -0.55 8.60 8.87 1b55B1 GLU 7 HA 0.47 0.53 0.93 -0.75 4.29 5.46 1b55B1 GLU 7 HB2 0.17 0.07 -0.33 -0.04 2.09 1.96 1b55B1 GLU 7 HB3 0.14 -0.04 -0.02 -0.04 1.99 2.03 1b55B1 GLU 7 HG2 0.06 -0.03 -0.19 -0.04 2.34 2.15 1b55B1 GLU 7 HG3 0.14 0.09 0.04 -0.04 2.34 2.57 1b55B1 SER 8 H 0.07 0.53 0.39 -0.55 8.46 8.91 1b55B1 SER 8 HA -0.11 0.18 0.62 -0.75 4.49 4.42 1b55B1 SER 8 HB2 -1.15 -0.03 -0.09 -0.04 3.95 2.65 1b55B1 SER 8 HB3 -0.64 -0.01 0.12 -0.04 3.93 3.35 1b55B1 ILE 9 H -0.46 0.31 0.07 -0.55 8.25 7.62 1b55B1 ILE 9 HA -0.13 0.28 1.11 -0.75 4.18 4.69 1b55B1 ILE 9 HB -0.08 0.01 0.19 -0.04 1.89 1.97 1b55B1 ILE 9 HG12 -0.28 -0.02 -0.12 -0.04 1.49 1.03 1b55B1 ILE 9 HG13 -0.24 -0.06 -0.36 -0.04 1.21 0.50 1b55B1 ILE 9 HG23 0.03 -0.00 -0.10 -0.04 0.93 0.82 1b55B1 ILE 9 HD13 -0.41 -0.00 -0.07 -0.04 0.88 0.36 1b55B1 PHE 10 H 0.12 0.21 0.20 -0.55 8.34 8.31 1b55B1 PHE 10 HA -0.14 0.25 0.96 -0.75 4.62 4.93 1b55B1 PHE 10 HB2 -0.40 -0.07 0.01 -0.04 3.15 2.65 1b55B1 PHE 10 HB3 -0.20 0.26 0.25 -0.04 3.06 3.32 1b55B1 PHE 10 HD2 -0.96 0.06 -0.08 -0.04 7.28 6.27 1b55B1 PHE 10 HE2 -1.42 -0.03 -0.15 -0.04 7.38 5.74 1b55B1 PHE 10 HZ -1.54 0.04 -0.14 -0.04 7.32 5.65 1b55B1 LEU 11 H -0.45 0.45 0.23 -0.55 8.37 8.05 1b55B1 LEU 11 HA -0.27 0.21 0.60 -0.75 4.35 4.13 1b55B1 LEU 11 HB2 -1.12 0.04 -0.05 -0.04 1.64 0.47 1b55B1 LEU 11 HB3 -0.32 -0.02 -0.03 -0.04 1.64 1.23 1b55B1 LEU 11 HG -0.13 -0.05 -0.09 -0.04 1.64 1.33 1b55B1 LEU 11 HD13 -0.16 0.07 -0.33 -0.04 0.93 0.46 1b55B1 LEU 11 HD23 -0.30 0.01 -0.15 -0.04 0.89 0.41 1b55B1 LYS 12 H -0.04 0.31 0.22 -0.55 8.42 8.35 1b55B1 LYS 12 HA 0.13 0.24 0.76 -0.75 4.32 4.70 1b55B1 LYS 12 HB2 0.05 -0.01 -0.07 -0.04 1.87 1.80 1b55B1 LYS 12 HB3 0.18 -0.02 -0.41 -0.04 1.79 1.49 1b55B1 LYS 12 HG2 -0.14 -0.04 -0.12 -0.04 1.46 1.12 1b55B1 LYS 12 HG3 -0.12 0.10 -0.50 -0.04 1.46 0.90 1b55B1 LYS 12 HD2 -0.55 -0.00 -0.17 -0.04 1.69 0.92 1b55B1 LYS 12 HD3 -0.80 -0.06 -0.22 -0.04 1.68 0.56 1b55B1 LYS 12 HE2 -0.10 0.05 -0.07 -0.04 2.99 2.83 1b55B1 LYS 12 HE3 0.02 -0.03 -0.13 -0.04 2.99 2.80 1b55B1 ARG 13 H 0.09 0.42 0.23 -0.55 8.46 8.65 1b55B1 ARG 13 HA -0.81 0.22 0.94 -0.75 4.34 3.94 1b55B1 ARG 13 HB2 -0.60 -0.04 0.06 -0.04 1.90 1.28 1b55B1 ARG 13 HB3 0.08 -0.01 0.17 -0.04 1.80 2.01 1b55B1 ARG 13 HG2 -0.18 0.20 0.01 -0.04 1.67 1.66 1b55B1 ARG 13 HG3 -0.86 -0.09 0.06 -0.04 1.67 0.74 1b55B1 ARG 13 HD2 -0.11 -0.04 -0.00 -0.04 3.22 3.02 1b55B1 ARG 13 HD3 -0.11 -0.03 -0.01 -0.04 3.22 3.03 1b55B1 SER 14 H -0.33 0.29 0.41 -0.55 8.46 8.29 1b55B1 SER 14 HA -0.07 -0.01 0.53 -0.75 4.49 4.18 1b55B1 SER 14 HB2 -0.08 -0.05 0.26 -0.04 3.95 4.03 1b55B1 SER 14 HB3 -0.08 -0.03 0.32 -0.04 3.93 4.09 1b55B1 GLN 15 H -0.01 0.09 0.21 -0.55 8.47 8.21 1b55B1 GLN 15 HA -0.02 0.21 0.45 -0.75 4.36 4.25 1b55B1 GLN 15 HB2 0.05 -0.02 0.15 -0.04 2.15 2.29 1b55B1 GLN 15 HB3 0.02 -0.10 0.01 -0.04 2.02 1.90 1b55B1 GLN 15 HG2 0.03 0.10 0.02 -0.04 2.40 2.51 1b55B1 GLN 15 HG3 0.02 0.04 -0.00 -0.04 2.39 2.41 1b55B1 GLN 15 HE21 0.22 -0.01 -0.03 -0.04 6.97 7.11 1b55B1 GLN 15 HE22 0.16 -0.00 0.01 -0.04 7.69 7.81 1b55B1 GLN 16 H -0.03 -0.02 -0.19 -0.55 8.47 7.69 1b55B1 GLN 16 HA -0.03 -0.04 0.25 -0.75 4.36 3.78 1b55B1 GLN 16 HB2 -0.05 0.03 -0.51 -0.04 2.15 1.58 1b55B1 GLN 16 HB3 -0.09 0.05 -0.06 -0.04 2.02 1.88 1b55B1 GLN 16 HG2 -0.03 0.13 0.06 -0.04 2.40 2.51 1b55B1 GLN 16 HG3 -0.02 -0.08 -0.13 -0.04 2.39 2.12 1b55B1 GLN 16 HE21 0.04 -0.21 -0.08 -0.04 6.97 6.67 1b55B1 GLN 16 HE22 0.01 0.71 0.17 -0.04 7.69 8.54 1b55B1 LYS 17 H -0.04 0.01 -0.91 -0.55 8.42 6.92 1b55B1 LYS 17 HA -0.07 0.09 0.38 -0.75 4.32 3.96 1b55B1 LYS 17 HB2 -0.01 -0.10 0.01 -0.04 1.87 1.72 1b55B1 LYS 17 HB3 -0.02 -0.01 -0.09 -0.04 1.79 1.63 1b55B1 LYS 17 HG2 -0.01 -0.03 0.00 -0.04 1.46 1.38 1b55B1 LYS 17 HG3 -0.05 0.08 0.04 -0.04 1.46 1.49 1b55B1 LYS 17 HD2 0.02 0.07 -0.05 -0.04 1.69 1.69 1b55B1 LYS 17 HD3 0.04 -0.04 -0.01 -0.04 1.68 1.63 1b55B1 LYS 17 HE2 0.04 0.01 -0.02 -0.04 2.99 2.97 1b55B1 LYS 17 HE3 0.22 0.01 -0.03 -0.04 2.99 3.15 1b55B1 LYS 18 H -0.03 -0.07 -0.41 -0.55 8.42 7.36 1b55B1 LYS 18 HA -0.03 0.27 1.07 -0.75 4.32 4.88 1b55B1 LYS 18 HB2 -0.01 -0.05 0.09 -0.04 1.87 1.85 1b55B1 LYS 18 HB3 -0.01 -0.11 0.18 -0.04 1.79 1.80 1b55B1 LYS 18 HG2 -0.02 0.06 -0.04 -0.04 1.46 1.43 1b55B1 LYS 18 HG3 -0.02 -0.05 -0.19 -0.04 1.46 1.16 1b55B1 LYS 18 HD2 -0.01 0.01 0.01 -0.04 1.69 1.65 1b55B1 LYS 18 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.63 1b55B1 LYS 18 HE2 -0.01 -0.03 0.00 -0.04 2.99 2.91 1b55B1 LYS 18 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.92 1b55B1 LYS 19 H -0.02 0.08 0.20 -0.55 8.42 8.12 1b55B1 LYS 19 HA -0.02 0.21 0.53 -0.75 4.32 4.29 1b55B1 LYS 19 HB2 -0.01 -0.05 0.06 -0.04 1.87 1.84 1b55B1 LYS 19 HB3 -0.01 0.04 0.11 -0.04 1.79 1.89 1b55B1 LYS 19 HG2 -0.02 0.12 0.10 -0.04 1.46 1.61 1b55B1 LYS 19 HG3 -0.02 -0.10 0.20 -0.04 1.46 1.50 1b55B1 LYS 19 HD2 -0.01 -0.03 0.06 -0.04 1.69 1.67 1b55B1 LYS 19 HD3 -0.01 -0.00 0.05 -0.04 1.68 1.67 1b55B1 LYS 19 HE2 -0.01 0.04 0.04 -0.04 2.99 3.01 1b55B1 LYS 19 HE3 -0.02 0.02 0.04 -0.04 2.99 2.99 1b55B1 THR 20 H -0.01 -0.06 -0.08 -0.55 8.28 7.58 1b55B1 THR 20 HA 0.00 0.07 0.32 -0.75 4.39 4.02 1b55B1 THR 20 HB -0.00 0.02 -0.04 -0.04 4.32 4.26 1b55B1 THR 20 HG23 -0.00 -0.02 0.04 -0.04 1.22 1.20 1b55B1 SER 21 H -0.01 -0.14 -0.38 -0.55 8.46 7.38 1b55B1 SER 21 HA -0.00 -0.01 0.38 -0.75 4.49 4.10 1b55B1 SER 21 HB2 -0.02 0.25 0.07 -0.04 3.95 4.21 1b55B1 SER 21 HB3 -0.01 0.02 0.02 -0.04 3.93 3.92 1b55B1 PRO 22 HA 0.01 0.13 0.58 -0.51 4.44 4.65 1b55B1 PRO 22 HB2 0.02 0.04 0.02 -0.04 2.28 2.31 1b55B1 PRO 22 HB3 0.01 0.03 0.13 -0.04 2.02 2.15 1b55B1 PRO 22 HG2 0.00 -0.04 -0.20 -0.04 2.03 1.75 1b55B1 PRO 22 HG3 0.01 0.01 -0.00 -0.04 2.03 2.00 1b55B1 PRO 22 HD2 -0.00 -0.04 0.16 -0.04 3.68 3.75 1b55B1 PRO 22 HD3 0.00 0.13 0.13 -0.04 3.65 3.87 1b55B1 LEU 23 H 0.02 0.15 0.19 -0.55 8.37 8.19 1b55B1 LEU 23 HA -0.05 0.21 0.96 -0.75 4.35 4.72 1b55B1 LEU 23 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1b55B1 LEU 23 HB3 0.02 -0.04 0.12 -0.04 1.64 1.70 1b55B1 LEU 23 HG -0.19 -0.06 0.04 -0.04 1.64 1.38 1b55B1 LEU 23 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 1b55B1 LEU 23 HD23 0.04 -0.02 0.01 -0.04 0.89 0.88 1b55B1 ASN 24 H -0.15 0.15 0.34 -0.55 8.53 8.31 1b55B1 ASN 24 HA 0.16 0.12 0.49 -0.75 4.76 4.77 1b55B1 ASN 24 HB2 0.11 0.00 0.18 -0.04 2.88 3.14 1b55B1 ASN 24 HB3 0.08 0.14 0.05 -0.04 2.79 3.02 1b55B1 ASN 24 HD21 0.01 -0.02 -0.13 -0.04 7.03 6.86 1b55B1 ASN 24 HD22 0.03 0.02 -0.13 -0.04 7.74 7.62 1b55B1 PHE 25 H 0.47 0.19 0.21 -0.55 8.34 8.66 1b55B1 PHE 25 HA -0.10 0.61 1.20 -0.75 4.62 5.58 1b55B1 PHE 25 HB2 -0.16 -0.03 0.04 -0.04 3.15 2.96 1b55B1 PHE 25 HB3 -0.27 -0.01 -0.02 -0.04 3.06 2.72 1b55B1 PHE 25 HD2 -0.39 -0.04 -0.10 -0.04 7.28 6.71 1b55B1 PHE 25 HE2 -0.20 0.04 -0.10 -0.04 7.38 7.08 1b55B1 PHE 25 HZ -0.09 0.01 -0.07 -0.04 7.32 7.12 1b55B1 LYS 26 H -0.02 0.51 0.29 -0.55 8.42 8.65 1b55B1 LYS 26 HA 0.01 0.13 0.82 -0.75 4.32 4.52 1b55B1 LYS 26 HB2 -0.03 -0.00 -0.11 -0.04 1.87 1.69 1b55B1 LYS 26 HB3 0.00 0.04 -0.01 -0.04 1.79 1.78 1b55B1 LYS 26 HG2 0.01 -0.03 -0.79 -0.04 1.46 0.61 1b55B1 LYS 26 HG3 -0.01 -0.01 -0.20 -0.04 1.46 1.20 1b55B1 LYS 26 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.58 1b55B1 LYS 26 HD3 0.02 0.00 0.03 -0.04 1.68 1.69 1b55B1 LYS 26 HE2 0.03 0.11 -0.06 -0.04 2.99 3.03 1b55B1 LYS 26 HE3 0.01 -0.04 -0.10 -0.04 2.99 2.83 1b55B1 LYS 27 H -0.01 0.14 0.17 -0.55 8.42 8.17 1b55B1 LYS 27 HA -0.15 0.18 0.68 -0.75 4.32 4.28 1b55B1 LYS 27 HB2 0.01 -0.07 0.18 -0.04 1.87 1.94 1b55B1 LYS 27 HB3 0.03 -0.04 0.08 -0.04 1.79 1.82 1b55B1 LYS 27 HG2 -0.01 0.09 -0.06 -0.04 1.46 1.43 1b55B1 LYS 27 HG3 -0.06 -0.03 -0.07 -0.04 1.46 1.25 1b55B1 LYS 27 HD2 0.05 -0.10 0.03 -0.04 1.69 1.64 1b55B1 LYS 27 HD3 0.13 0.20 0.00 -0.04 1.68 1.98 1b55B1 LYS 27 HE2 0.11 -0.00 -0.05 -0.04 2.99 3.01 1b55B1 LYS 27 HE3 0.04 -0.09 0.02 -0.04 2.99 2.92 1b55B1 ARG 28 H -0.01 1.06 0.43 -0.55 8.46 9.38 1b55B1 ARG 28 HA 0.02 0.22 1.11 -0.75 4.34 4.94 1b55B1 ARG 28 HB2 -0.46 -0.06 -0.29 -0.04 1.90 1.05 1b55B1 ARG 28 HB3 -0.17 -0.03 -0.03 -0.04 1.80 1.52 1b55B1 ARG 28 HG2 -0.07 -0.07 -0.96 -0.04 1.67 0.54 1b55B1 ARG 28 HG3 -0.23 -0.05 -0.35 -0.04 1.67 1.01 1b55B1 ARG 28 HD2 0.08 -0.14 -0.44 -0.04 3.22 2.67 1b55B1 ARG 28 HD3 0.03 0.16 -0.19 -0.04 3.22 3.18 1b55B1 LEU 29 H 0.07 0.65 0.23 -0.55 8.37 8.77 1b55B1 LEU 29 HA 0.01 0.36 0.91 -0.75 4.35 4.88 1b55B1 LEU 29 HB2 0.03 -0.03 -0.09 -0.04 1.64 1.51 1b55B1 LEU 29 HB3 0.18 -0.08 -0.02 -0.04 1.64 1.69 1b55B1 LEU 29 HG 0.08 0.00 -0.23 -0.04 1.64 1.45 1b55B1 LEU 29 HD13 -0.10 0.17 -0.05 -0.04 0.93 0.90 1b55B1 LEU 29 HD23 0.05 -0.03 -0.14 -0.04 0.89 0.74 1b55B1 PHE 30 H 0.18 0.45 0.26 -0.55 8.34 8.68 1b55B1 PHE 30 HA 0.23 0.32 1.12 -0.75 4.62 5.54 1b55B1 PHE 30 HB2 -0.42 -0.10 0.01 -0.04 3.15 2.60 1b55B1 PHE 30 HB3 -0.09 0.09 -0.10 -0.04 3.06 2.91 1b55B1 PHE 30 HD2 0.01 0.01 -0.19 -0.04 7.28 7.06 1b55B1 PHE 30 HE2 -0.15 0.03 -0.30 -0.04 7.38 6.92 1b55B1 PHE 30 HZ -0.34 0.00 -0.24 -0.04 7.32 6.70 1b55B1 LEU 31 H 0.46 0.62 0.33 -0.55 8.37 9.23 1b55B1 LEU 31 HA 0.50 0.32 1.00 -0.75 4.35 5.42 1b55B1 LEU 31 HB2 0.32 -0.10 0.01 -0.04 1.64 1.83 1b55B1 LEU 31 HB3 0.22 -0.07 0.14 -0.04 1.64 1.89 1b55B1 LEU 31 HG 0.25 0.00 -0.12 -0.04 1.64 1.73 1b55B1 LEU 31 HD13 0.02 -0.01 -0.02 -0.04 0.93 0.89 1b55B1 LEU 31 HD23 0.21 -0.02 -0.69 -0.04 0.89 0.35 1b55B1 LEU 32 H 0.20 0.26 0.24 -0.55 8.37 8.53 1b55B1 LEU 32 HA 0.18 0.19 0.96 -0.75 4.35 4.93 1b55B1 LEU 32 HB2 -0.24 0.00 -0.36 -0.04 1.64 1.01 1b55B1 LEU 32 HB3 -0.19 -0.21 0.03 -0.04 1.64 1.24 1b55B1 LEU 32 HG -0.10 0.02 -0.17 -0.04 1.64 1.34 1b55B1 LEU 32 HD13 0.10 -0.08 0.27 -0.04 0.93 1.18 1b55B1 LEU 32 HD23 -0.19 -0.00 -0.17 -0.04 0.89 0.48 1b55B1 THR 33 H 0.08 0.53 0.14 -0.55 8.28 8.47 1b55B1 THR 33 HA 0.00 0.39 0.73 -0.75 4.39 4.76 1b55B1 THR 33 HB 0.02 -0.47 0.30 -0.04 4.32 4.12 1b55B1 THR 33 HG23 0.07 0.11 -0.04 -0.04 1.22 1.32 1b55B1 VAL 34 H -0.09 0.04 0.16 -0.55 8.24 7.80 1b55B1 VAL 34 HA -0.14 0.23 0.38 -0.75 4.13 3.85 1b55B1 VAL 34 HB -0.45 0.03 0.05 -0.04 2.12 1.71 1b55B1 VAL 34 HG13 -0.12 0.04 -0.01 -0.04 0.97 0.83 1b55B1 VAL 34 HG23 -0.19 -0.06 0.16 -0.04 0.95 0.82 1b55B1 HIS 35 H -0.38 0.02 0.14 -0.55 8.41 7.65 1b55B1 HIS 35 HA 0.03 0.08 0.60 -0.75 4.63 4.58 1b55B1 HIS 35 HB2 0.03 -0.03 0.20 -0.04 3.26 3.42 1b55B1 HIS 35 HB3 0.03 -0.01 0.11 -0.04 3.20 3.29 1b55B1 HIS 35 HD2 0.02 0.00 0.03 -0.04 6.97 6.98 1b55B1 HIS 35 HE1 0.02 0.05 0.04 -0.04 7.75 7.82 1b55B1 LYS 36 H 0.12 0.05 -0.07 -0.55 8.42 7.96 1b55B1 LYS 36 HA 0.07 0.21 1.38 -0.75 4.32 5.23 1b55B1 LYS 36 HB2 0.07 -0.00 -0.10 -0.04 1.87 1.79 1b55B1 LYS 36 HB3 0.06 0.01 -0.04 -0.04 1.79 1.78 1b55B1 LYS 36 HG2 0.11 -0.05 -0.18 -0.04 1.46 1.31 1b55B1 LYS 36 HG3 0.11 -0.02 -0.03 -0.04 1.46 1.48 1b55B1 LYS 36 HD2 0.05 0.01 -0.13 -0.04 1.69 1.58 1b55B1 LYS 36 HD3 0.04 -0.01 -0.13 -0.04 1.68 1.54 1b55B1 LYS 36 HE2 0.05 -0.00 -0.06 -0.04 2.99 2.94 1b55B1 LYS 36 HE3 0.07 0.01 -0.05 -0.04 2.99 2.97 1b55B1 LEU 37 H 0.08 0.63 0.23 -0.55 8.37 8.77 1b55B1 LEU 37 HA 0.22 0.19 0.72 -0.75 4.35 4.73 1b55B1 LEU 37 HB2 0.18 0.09 0.01 -0.04 1.64 1.88 1b55B1 LEU 37 HB3 0.11 -0.01 0.09 -0.04 1.64 1.79 1b55B1 LEU 37 HG 0.34 -0.02 -0.48 -0.04 1.64 1.43 1b55B1 LEU 37 HD13 0.58 0.13 0.03 -0.04 0.93 1.63 1b55B1 LEU 37 HD23 0.18 -0.02 -0.12 -0.04 0.89 0.88 1b55B1 SER 38 H 0.26 0.21 0.03 -0.55 8.46 8.41 1b55B1 SER 38 HA -0.02 0.21 0.98 -0.75 4.49 4.90 1b55B1 SER 38 HB2 -0.02 0.01 -0.04 -0.04 3.95 3.86 1b55B1 SER 38 HB3 -0.08 0.03 0.10 -0.04 3.93 3.93 1b55B1 TYR 39 H -0.61 0.56 0.27 -0.55 8.29 7.95 1b55B1 TYR 39 HA -0.21 0.46 0.95 -0.75 4.56 5.01 1b55B1 TYR 39 HB2 -0.90 0.01 -0.15 -0.04 3.06 1.98 1b55B1 TYR 39 HB3 -1.45 0.03 -0.22 -0.04 2.98 1.30 1b55B1 TYR 39 HD2 -0.23 0.02 -0.35 -0.04 7.15 6.55 1b55B1 TYR 39 HE2 -0.11 0.04 -0.24 -0.04 6.85 6.50 1b55B1 TYR 40 H 0.20 0.51 0.26 -0.55 8.29 8.71 1b55B1 TYR 40 HA -0.05 0.06 1.01 -0.75 4.56 4.83 1b55B1 TYR 40 HB2 0.05 -0.06 -0.20 -0.04 3.06 2.80 1b55B1 TYR 40 HB3 0.02 0.10 -0.35 -0.04 2.98 2.71 1b55B1 TYR 40 HD2 0.01 0.31 -0.15 -0.04 7.15 7.28 1b55B1 TYR 40 HE2 0.03 -0.01 -0.15 -0.04 6.85 6.68 1b55B1 GLU 41 H 0.11 0.80 0.18 -0.55 8.60 9.15 1b55B1 GLU 41 HA 0.10 0.17 0.68 -0.75 4.29 4.48 1b55B1 GLU 41 HB2 0.06 0.11 0.20 -0.04 2.09 2.42 1b55B1 GLU 41 HB3 0.07 -0.13 0.04 -0.04 1.99 1.94 1b55B1 GLU 41 HG2 0.06 0.03 0.10 -0.04 2.34 2.49 1b55B1 GLU 41 HG3 0.04 0.05 0.08 -0.04 2.34 2.47 1b55B1 TYR 42 H 0.21 0.24 0.18 -0.55 8.29 8.36 1b55B1 TYR 42 HA 0.06 0.12 0.87 -0.75 4.56 4.86 1b55B1 TYR 42 HB2 0.06 0.03 -0.07 -0.04 3.06 3.04 1b55B1 TYR 42 HB3 0.06 0.00 0.09 -0.04 2.98 3.10 1b55B1 TYR 42 HD2 0.07 -0.01 -0.15 -0.04 7.15 7.02 1b55B1 TYR 42 HE2 0.18 0.02 -0.18 -0.04 6.85 6.83 1b55B1 ASP 43 H -0.24 1.42 0.31 -0.55 8.40 9.35 1b55B1 ASP 43 HA -0.16 0.09 0.60 -0.75 4.63 4.40 1b55B1 ASP 43 HB2 -0.10 0.06 -0.15 -0.04 2.71 2.48 1b55B1 ASP 43 HB3 -0.21 -0.05 0.05 -0.04 2.70 2.44 1b55B1 PHE 44 H -0.15 0.47 0.02 -0.55 8.34 8.12 1b55B1 PHE 44 HA -0.62 0.06 0.25 -0.75 4.62 3.56 1b55B1 PHE 44 HB2 0.10 0.05 0.07 -0.04 3.15 3.34 1b55B1 PHE 44 HB3 -0.05 -0.07 0.10 -0.04 3.06 3.01 1b55B1 PHE 44 HD2 0.12 -0.03 -0.01 -0.04 7.28 7.31 1b55B1 PHE 44 HE2 0.05 -0.00 -0.03 -0.04 7.38 7.36 1b55B1 PHE 44 HZ 0.04 -0.01 -0.03 -0.04 7.32 7.27 1b55B1 GLU 45 H -0.08 0.04 -0.19 -0.55 8.60 7.82 1b55B1 GLU 45 HA -0.59 0.14 0.51 -0.75 4.29 3.59 1b55B1 GLU 45 HB2 -0.11 -0.07 0.11 -0.04 2.09 1.98 1b55B1 GLU 45 HB3 -0.15 0.06 0.03 -0.04 1.99 1.88 1b55B1 GLU 45 HG2 -0.01 -0.05 0.02 -0.04 2.34 2.25 1b55B1 GLU 45 HG3 -0.02 0.01 0.03 -0.04 2.34 2.31 1b55B1 ARG 46 H -0.15 0.01 -0.11 -0.55 8.46 7.65 1b55B1 ARG 46 HA -0.11 0.07 0.21 -0.75 4.34 3.75 1b55B1 ARG 46 HB2 -0.09 -0.01 -0.10 -0.04 1.90 1.66 1b55B1 ARG 46 HB3 -0.07 0.04 0.05 -0.04 1.80 1.79 1b55B1 ARG 46 HG2 -0.07 0.02 -0.02 -0.04 1.67 1.55 1b55B1 ARG 46 HG3 -0.08 -0.09 0.00 -0.04 1.67 1.47 1b55B1 ARG 46 HD2 -0.05 -0.01 -0.05 -0.04 3.22 3.08 1b55B1 ARG 46 HD3 -0.04 0.04 -0.03 -0.04 3.22 3.14 1b55B1 GLY 47 H -0.26 0.04 -1.12 -0.55 8.43 6.55 1b55B1 GLY 47 HA2 -0.05 -0.05 0.27 -0.51 4.01 3.67 1b55B1 GLY 47 HA3 -0.01 0.01 0.38 -0.51 4.01 3.88 1b55B1 ARG 48 H -0.41 0.29 -0.02 -0.55 8.46 7.76 1b55B1 ARG 48 HA 0.15 0.05 0.21 -0.75 4.34 3.99 1b55B1 ARG 48 HB2 0.00 -0.11 0.12 -0.04 1.90 1.88 1b55B1 ARG 48 HB3 -0.00 0.46 0.00 -0.04 1.80 2.22 1b55B1 ARG 48 HG2 -0.09 -0.08 -0.64 -0.04 1.67 0.82 1b55B1 ARG 48 HG3 -0.07 -0.08 -0.51 -0.04 1.67 0.97 1b55B1 ARG 48 HD2 -0.04 -0.09 -0.15 -0.04 3.22 2.89 1b55B1 ARG 48 HD3 -0.02 0.07 -0.11 -0.04 3.22 3.11 1b55B1 ARG 49 H 0.02 0.18 0.11 -0.55 8.46 8.22 1b55B1 ARG 49 HA 0.11 -0.00 0.43 -0.75 4.34 4.13 1b55B1 ARG 49 HB2 -0.17 -0.01 0.05 -0.04 1.90 1.73 1b55B1 ARG 49 HB3 -0.10 -0.01 0.17 -0.04 1.80 1.81 1b55B1 ARG 49 HG2 -0.17 -0.00 -0.15 -0.04 1.67 1.31 1b55B1 ARG 49 HG3 -0.12 0.15 -0.22 -0.04 1.67 1.44 1b55B1 ARG 49 HD2 -2.49 -0.03 -0.12 -0.04 3.22 0.55 1b55B1 ARG 49 HD3 -1.25 -0.02 -0.09 -0.04 3.22 1.82 1b55B1 GLY 50 H 0.13 0.64 0.37 -0.55 8.43 9.02 1b55B1 GLY 50 HA2 0.03 0.11 0.59 -0.51 4.01 4.23 1b55B1 GLY 50 HA3 0.06 -0.08 0.30 -0.51 4.01 3.78 1b55B1 SER 51 H 0.06 0.07 0.13 -0.55 8.46 8.18 1b55B1 SER 51 HA 0.08 0.08 0.48 -0.75 4.49 4.38 1b55B1 SER 51 HB2 0.02 -0.01 0.01 -0.04 3.95 3.93 1b55B1 SER 51 HB3 0.01 0.08 0.08 -0.04 3.93 4.05 1b55B1 LYS 52 H 0.06 0.11 0.18 -0.55 8.42 8.22 1b55B1 LYS 52 HA -0.63 0.07 0.56 -0.75 4.32 3.57 1b55B1 LYS 52 HB2 -0.03 0.01 0.14 -0.04 1.87 1.96 1b55B1 LYS 52 HB3 -0.16 -0.01 0.05 -0.04 1.79 1.63 1b55B1 LYS 52 HG2 -0.58 -0.02 0.06 -0.04 1.46 0.88 1b55B1 LYS 52 HG3 -0.71 0.01 -0.01 -0.04 1.46 0.71 1b55B1 LYS 52 HD2 -0.11 -0.01 -0.06 -0.04 1.69 1.47 1b55B1 LYS 52 HD3 -0.19 -0.02 -0.15 -0.04 1.68 1.28 1b55B1 LYS 52 HE2 -0.00 -0.01 -0.07 -0.04 2.99 2.86 1b55B1 LYS 52 HE3 0.10 0.02 -0.04 -0.04 2.99 3.02 1b55B1 LYS 53 H -0.55 0.79 0.57 -0.55 8.42 8.68 1b55B1 LYS 53 HA -0.18 0.16 0.82 -0.75 4.32 4.36 1b55B1 LYS 53 HB2 -0.06 0.03 -0.10 -0.04 1.87 1.69 1b55B1 LYS 53 HB3 -0.01 -0.03 0.04 -0.04 1.79 1.74 1b55B1 LYS 53 HG2 -0.07 0.10 -0.77 -0.04 1.46 0.67 1b55B1 LYS 53 HG3 -0.01 -0.08 -0.17 -0.04 1.46 1.16 1b55B1 LYS 53 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.58 1b55B1 LYS 53 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 1b55B1 LYS 53 HE2 -0.03 0.10 -0.05 -0.04 2.99 2.98 1b55B1 LYS 53 HE3 -0.00 -0.07 -0.06 -0.04 2.99 2.81 1b55B1 GLY 54 H -0.84 0.27 0.30 -0.55 8.43 7.61 1b55B1 GLY 54 HA2 -0.46 0.07 0.51 -0.51 4.01 3.63 1b55B1 GLY 54 HA3 -1.48 0.07 0.26 -0.51 4.01 2.35 1b55B1 SER 55 H -0.21 0.37 0.23 -0.55 8.46 8.31 1b55B1 SER 55 HA -0.09 0.30 0.77 -0.75 4.49 4.71 1b55B1 SER 55 HB2 -0.14 -0.01 -0.31 -0.04 3.95 3.45 1b55B1 SER 55 HB3 -0.06 -0.01 -0.11 -0.04 3.93 3.70 1b55B1 ILE 56 H -0.00 0.46 0.18 -0.55 8.25 8.34 1b55B1 ILE 56 HA -0.06 0.07 0.68 -0.75 4.18 4.11 1b55B1 ILE 56 HB -0.08 0.06 0.05 -0.04 1.89 1.87 1b55B1 ILE 56 HG12 -0.83 0.00 0.02 -0.04 1.49 0.65 1b55B1 ILE 56 HG13 -0.16 -0.06 -0.61 -0.04 1.21 0.34 1b55B1 ILE 56 HG23 -0.21 0.03 -0.22 -0.04 0.93 0.49 1b55B1 ILE 56 HD13 -0.52 0.00 -0.15 -0.04 0.88 0.18 1b55B1 ASP 57 H 0.07 0.10 0.12 -0.55 8.40 8.14 1b55B1 ASP 57 HA 0.06 0.14 0.85 -0.75 4.63 4.92 1b55B1 ASP 57 HB2 0.08 -0.06 0.19 -0.04 2.71 2.87 1b55B1 ASP 57 HB3 0.07 0.04 0.20 -0.04 2.70 2.96 1b55B1 VAL 58 H 0.05 1.06 0.54 -0.55 8.24 9.34 1b55B1 VAL 58 HA 0.04 0.04 0.55 -0.75 4.13 4.00 1b55B1 VAL 58 HB 0.00 0.17 0.38 -0.04 2.12 2.64 1b55B1 VAL 58 HG13 -0.01 -0.03 -0.18 -0.04 0.97 0.70 1b55B1 VAL 58 HG23 0.02 -0.07 -0.25 -0.04 0.95 0.60 1b55B1 GLU 59 H 0.06 0.12 -0.02 -0.55 8.60 8.20 1b55B1 GLU 59 HA 0.05 0.16 0.42 -0.75 4.29 4.16 1b55B1 GLU 59 HB2 0.06 -0.08 0.02 -0.04 2.09 2.05 1b55B1 GLU 59 HB3 0.06 0.02 0.07 -0.04 1.99 2.10 1b55B1 GLU 59 HG2 0.08 0.03 0.07 -0.04 2.34 2.48 1b55B1 GLU 59 HG3 0.06 0.11 0.13 -0.04 2.34 2.59 1b55B1 LYS 60 H 0.08 0.11 -0.50 -0.55 8.42 7.55 1b55B1 LYS 60 HA 0.07 0.12 0.45 -0.75 4.32 4.21 1b55B1 LYS 60 HB2 0.19 -0.01 0.12 -0.04 1.87 2.13 1b55B1 LYS 60 HB3 0.11 -0.04 0.18 -0.04 1.79 1.99 1b55B1 LYS 60 HG2 0.07 -0.00 -0.05 -0.04 1.46 1.43 1b55B1 LYS 60 HG3 0.09 -0.08 0.11 -0.04 1.46 1.54 1b55B1 LYS 60 HD2 0.08 -0.04 0.06 -0.04 1.69 1.75 1b55B1 LYS 60 HD3 0.10 -0.02 0.07 -0.04 1.68 1.79 1b55B1 LYS 60 HE2 0.05 0.04 0.01 -0.04 2.99 3.04 1b55B1 LYS 60 HE3 0.05 0.01 -0.01 -0.04 2.99 3.00 1b55B1 ILE 61 H 0.07 0.38 -0.92 -0.55 8.25 7.23 1b55B1 ILE 61 HA 0.12 0.11 0.85 -0.75 4.18 4.50 1b55B1 ILE 61 HB 0.05 0.01 0.08 -0.04 1.89 1.99 1b55B1 ILE 61 HG12 0.05 -0.06 -0.09 -0.04 1.49 1.34 1b55B1 ILE 61 HG13 0.04 0.10 0.31 -0.04 1.21 1.62 1b55B1 ILE 61 HG23 0.07 -0.07 0.00 -0.04 0.93 0.90 1b55B1 ILE 61 HD13 0.04 -0.04 -0.10 -0.04 0.88 0.74 1b55B1 THR 62 H 0.10 0.42 0.33 -0.55 8.28 8.58 1b55B1 THR 62 HA 0.04 0.11 0.64 -0.75 4.39 4.43 1b55B1 THR 62 HB 0.04 0.05 0.06 -0.04 4.32 4.43 1b55B1 THR 62 HG23 0.08 0.02 -0.08 -0.04 1.22 1.19 1b55B1 CYS 63 H 0.07 0.29 0.14 -0.55 8.50 8.46 1b55B1 CYS 63 HA 0.01 0.13 0.67 -0.75 4.58 4.63 1b55B1 CYS 63 HB2 0.03 0.18 -0.32 -0.04 2.97 2.82 1b55B1 CYS 63 HB3 0.07 -0.07 -0.05 -0.04 2.97 2.87 1b55B1 VAL 64 H 0.01 0.20 0.05 -0.55 8.24 7.96 1b55B1 VAL 64 HA 0.10 0.11 0.81 -0.75 4.13 4.40 1b55B1 VAL 64 HB 0.01 -0.01 0.21 -0.04 2.12 2.29 1b55B1 VAL 64 HG13 0.11 -0.00 -0.04 -0.04 0.97 1.00 1b55B1 VAL 64 HG23 0.05 -0.01 -0.03 -0.04 0.95 0.92 1b55B1 GLU 65 H 0.14 1.13 0.42 -0.55 8.60 9.75 1b55B1 GLU 65 HA -0.01 0.02 0.51 -0.75 4.29 4.06 1b55B1 GLU 65 HB2 -0.04 -0.08 -0.53 -0.04 2.09 1.39 1b55B1 GLU 65 HB3 -0.08 0.14 -0.12 -0.04 1.99 1.89 1b55B1 GLU 65 HG2 -0.13 0.23 0.20 -0.04 2.34 2.60 1b55B1 GLU 65 HG3 -0.28 -0.07 -0.18 -0.04 2.34 1.77 1b55B1 THR 66 H -0.02 0.05 0.14 -0.55 8.28 7.91 1b55B1 THR 66 HA 0.08 -0.04 0.39 -0.75 4.39 4.07 1b55B1 THR 66 HB 0.04 0.24 0.20 -0.04 4.32 4.76 1b55B1 THR 66 HG23 -0.02 -0.02 0.06 -0.04 1.22 1.19 1b55B1 VAL 67 H 0.06 0.30 0.27 -0.55 8.24 8.32 1b55B1 VAL 67 HA -0.05 0.34 0.54 -0.75 4.13 4.20 1b55B1 VAL 67 HB -0.06 0.05 -0.34 -0.04 2.12 1.73 1b55B1 VAL 67 HG13 -1.45 -0.09 -0.12 -0.04 0.97 -0.73 1b55B1 VAL 67 HG23 0.09 0.06 -0.62 -0.04 0.95 0.43 1b55B1 VAL 68 H -0.17 0.16 -0.02 -0.55 8.24 7.66 1b55B1 VAL 68 HA 0.07 0.21 0.79 -0.75 4.13 4.45 1b55B1 VAL 68 HB 0.05 -0.02 -0.07 -0.04 2.12 2.05 1b55B1 VAL 68 HG13 0.09 -0.01 -0.19 -0.04 0.97 0.82 1b55B1 VAL 68 HG23 0.03 -0.01 -0.25 -0.04 0.95 0.67 1b55B1 PRO 69 HA 0.04 -0.03 0.44 -0.51 4.44 4.38 1b55B1 PRO 69 HB2 -0.00 0.02 0.13 -0.04 2.28 2.39 1b55B1 PRO 69 HB3 -0.04 0.08 0.16 -0.04 2.02 2.19 1b55B1 PRO 69 HG2 -0.02 -0.04 0.08 -0.04 2.03 2.02 1b55B1 PRO 69 HG3 -0.04 0.02 0.11 -0.04 2.03 2.08 1b55B1 PRO 69 HD2 0.04 0.02 0.21 -0.04 3.68 3.91 1b55B1 PRO 69 HD3 0.04 0.36 0.29 -0.04 3.65 4.30 1b55B1 GLU 70 H -0.02 -0.05 0.15 -0.55 8.60 8.13 1b55B1 GLU 70 HA 0.03 0.16 0.66 -0.75 4.29 4.38 1b55B1 GLU 70 HB2 -0.11 -0.11 0.17 -0.04 2.09 2.00 1b55B1 GLU 70 HB3 -0.37 0.06 0.12 -0.04 1.99 1.75 1b55B1 GLU 70 HG2 -0.06 0.00 -0.12 -0.04 2.34 2.13 1b55B1 GLU 70 HG3 -0.10 -0.07 -0.04 -0.04 2.34 2.10 1b55B1 LYS 71 H -0.02 0.04 0.09 -0.55 8.42 7.98 1b55B1 LYS 71 HA -0.00 0.22 0.49 -0.75 4.32 4.27 1b55B1 LYS 71 HB2 -0.01 -0.05 0.08 -0.04 1.87 1.85 1b55B1 LYS 71 HB3 -0.01 0.01 0.03 -0.04 1.79 1.79 1b55B1 LYS 71 HG2 0.01 0.01 0.04 -0.04 1.46 1.47 1b55B1 LYS 71 HG3 -0.00 -0.02 0.05 -0.04 1.46 1.45 1b55B1 LYS 71 HD2 -0.00 -0.03 0.01 -0.04 1.69 1.62 1b55B1 LYS 71 HD3 0.00 0.03 0.00 -0.04 1.68 1.68 1b55B1 LYS 71 HE2 0.02 0.06 -0.02 -0.04 2.99 3.01 1b55B1 LYS 71 HE3 0.01 -0.01 0.01 -0.04 2.99 2.96 1b55B1 ASN 72 H -0.02 0.02 -0.17 -0.55 8.53 7.81 1b55B1 ASN 72 HA -0.02 0.25 0.83 -0.75 4.76 5.07 1b55B1 ASN 72 HB2 -0.02 -0.05 0.11 -0.04 2.88 2.89 1b55B1 ASN 72 HB3 -0.02 0.02 0.03 -0.04 2.79 2.78 1b55B1 ASN 72 HD21 -0.01 -0.00 -0.26 -0.04 7.03 6.71 1b55B1 ASN 72 HD22 -0.01 0.03 -0.12 -0.04 7.74 7.60 1b55B1 PRO 73 HA -0.04 0.03 0.17 -0.51 4.44 4.09 1b55B1 PRO 73 HB2 -0.00 0.04 -0.36 -0.04 2.28 1.91 1b55B1 PRO 73 HB3 0.02 0.07 -0.12 -0.04 2.02 1.95 1b55B1 PRO 73 HG2 -0.01 -0.07 -0.08 -0.04 2.03 1.82 1b55B1 PRO 73 HG3 -0.01 0.16 -0.13 -0.04 2.03 2.01 1b55B1 PRO 73 HD2 -0.02 0.05 -0.09 -0.04 3.68 3.58 1b55B1 PRO 73 HD3 -0.02 0.39 -0.21 -0.04 3.65 3.78 1b55B1 PRO 74 HA -0.05 0.18 0.64 -0.51 4.44 4.70 1b55B1 PRO 74 HB2 -0.10 -0.03 0.12 -0.04 2.28 2.23 1b55B1 PRO 74 HB3 -0.08 0.07 0.16 -0.04 2.02 2.13 1b55B1 PRO 74 HG2 -0.25 -0.02 0.04 -0.04 2.03 1.76 1b55B1 PRO 74 HG3 -0.21 0.06 0.08 -0.04 2.03 1.93 1b55B1 PRO 74 HD2 -0.14 0.02 0.13 -0.04 3.68 3.65 1b55B1 PRO 74 HD3 -0.13 0.12 0.15 -0.04 3.65 3.75 1b55B1 PRO 75 HA -0.02 0.07 0.40 -0.51 4.44 4.38 1b55B1 PRO 75 HB2 -0.04 -0.48 0.13 -0.04 2.28 1.85 1b55B1 PRO 75 HB3 -0.03 0.08 0.07 -0.04 2.02 2.11 1b55B1 PRO 75 HG2 -0.04 0.04 0.09 -0.04 2.03 2.08 1b55B1 PRO 75 HG3 -0.03 0.08 0.12 -0.04 2.03 2.16 1b55B1 PRO 75 HD2 -0.05 0.09 0.28 -0.04 3.68 3.96 1b55B1 PRO 75 HD3 -0.03 0.20 0.24 -0.04 3.65 4.01 1b55B1 GLU 76 H -0.05 0.06 -0.21 -0.55 8.60 7.85 1b55B1 GLU 76 HA -0.01 0.12 0.35 -0.75 4.29 3.99 1b55B1 GLU 76 HB2 -0.08 -0.04 0.05 -0.04 2.09 1.97 1b55B1 GLU 76 HB3 -0.15 -0.06 -0.08 -0.04 1.99 1.66 1b55B1 GLU 76 HG2 -0.10 0.07 -0.39 -0.04 2.34 1.88 1b55B1 GLU 76 HG3 0.01 0.05 -0.05 -0.04 2.34 2.31 1b55B1 ARG 77 H -0.06 0.97 -0.43 -0.55 8.46 8.38 1b55B1 ARG 77 HA 0.10 0.18 1.02 -0.75 4.34 4.89 1b55B1 ARG 77 HB2 -0.04 -0.11 0.05 -0.04 1.90 1.77 1b55B1 ARG 77 HB3 0.16 0.04 0.17 -0.04 1.80 2.13 1b55B1 ARG 77 HG2 -0.14 0.10 -0.12 -0.04 1.67 1.46 1b55B1 ARG 77 HG3 -0.28 -0.15 -0.23 -0.04 1.67 0.97 1b55B1 ARG 77 HD2 -0.21 0.01 -0.07 -0.04 3.22 2.91 1b55B1 ARG 77 HD3 -0.96 -0.07 -0.12 -0.04 3.22 2.03 1b55B1 GLN 78 H -0.01 0.51 0.06 -0.55 8.47 8.48 1b55B1 GLN 78 HA 0.00 0.00 0.14 -0.75 4.36 3.75 1b55B1 GLN 78 HB2 -0.01 -0.09 0.08 -0.04 2.15 2.10 1b55B1 GLN 78 HB3 -0.01 -0.13 0.12 -0.04 2.02 1.96 1b55B1 GLN 78 HG2 -0.02 0.34 -0.56 -0.04 2.40 2.11 1b55B1 GLN 78 HG3 -0.03 -0.02 -0.31 -0.04 2.39 1.99 1b55B1 GLN 78 HE21 -0.02 -0.15 0.03 -0.04 6.97 6.79 1b55B1 GLN 78 HE22 -0.03 0.86 0.17 -0.04 7.69 8.64 1b55B1 ILE 79 H -0.00 0.09 0.05 -0.55 8.25 7.83 1b55B1 ILE 79 HA 0.00 0.14 0.35 -0.75 4.18 3.92 1b55B1 ILE 79 HB 0.00 -0.02 0.07 -0.04 1.89 1.90 1b55B1 ILE 79 HG12 -0.02 0.03 0.05 -0.04 1.49 1.51 1b55B1 ILE 79 HG13 -0.01 0.00 0.09 -0.04 1.21 1.25 1b55B1 ILE 79 HG23 0.01 -0.01 0.05 -0.04 0.93 0.95 1b55B1 ILE 79 HD13 -0.01 -0.00 0.03 -0.04 0.88 0.86 1b55B1 SER 87 HA -0.04 -0.34 0.30 -0.75 4.49 3.67 1b55B1 SER 87 HB2 -0.02 -0.10 -0.02 -0.04 3.95 3.78 1b55B1 SER 87 HB3 -0.01 0.08 -0.01 -0.04 3.93 3.95 1b55B1 GLU 88 H -0.06 -0.09 0.31 -0.55 8.60 8.22 1b55B1 GLU 88 HA -0.01 0.05 0.41 -0.75 4.29 3.98 1b55B1 GLU 88 HB2 -0.08 -0.08 -0.69 -0.04 2.09 1.20 1b55B1 GLU 88 HB3 -0.03 0.02 -0.42 -0.04 1.99 1.52 1b55B1 GLU 88 HG2 0.02 0.01 1.46 -0.04 2.34 3.79 1b55B1 GLU 88 HG3 0.03 -0.09 3.16 -0.04 2.34 5.40 1b55B1 MET 89 H -0.02 0.07 0.10 -0.55 8.47 8.08 1b55B1 MET 89 HA -0.04 0.12 0.63 -0.75 4.52 4.48 1b55B1 MET 89 HB2 -0.01 0.02 -0.01 -0.04 2.15 2.11 1b55B1 MET 89 HB3 -0.01 -0.07 0.19 -0.04 2.03 2.10 1b55B1 MET 89 HG2 -0.02 0.20 -0.51 -0.04 2.63 2.27 1b55B1 MET 89 HG3 -0.01 -0.04 -0.08 -0.04 2.56 2.38 1b55B1 MET 89 HE3 -0.03 -0.01 -0.48 -0.04 2.10 1.53 1b55B1 GLU 90 H -0.04 0.19 0.01 -0.55 8.60 8.22 1b55B1 GLU 90 HA -0.02 0.31 0.55 -0.75 4.29 4.37 1b55B1 GLU 90 HB2 -0.02 0.14 0.08 -0.04 2.09 2.24 1b55B1 GLU 90 HB3 -0.05 -0.07 0.30 -0.04 1.99 2.14 1b55B1 GLU 90 HG2 -0.03 0.17 0.03 -0.04 2.34 2.47 1b55B1 GLU 90 HG3 -0.03 -0.51 -0.37 -0.04 2.34 1.39 1b55B1 GLN 91 H -0.01 0.35 0.24 -0.55 8.47 8.50 1b55B1 GLN 91 HA -0.01 0.10 0.21 -0.75 4.36 3.90 1b55B1 GLN 91 HB2 0.00 0.03 0.17 -0.04 2.15 2.31 1b55B1 GLN 91 HB3 0.00 -0.04 0.06 -0.04 2.02 2.00 1b55B1 GLN 91 HG2 0.02 0.04 0.02 -0.04 2.40 2.44 1b55B1 GLN 91 HG3 0.02 0.02 0.05 -0.04 2.39 2.44 1b55B1 GLN 91 HE21 0.05 -0.00 -0.02 -0.04 6.97 6.95 1b55B1 GLN 91 HE22 0.04 0.02 -0.01 -0.04 7.69 7.70 1b55B1 ILE 92 H -0.02 -0.15 -0.55 -0.55 8.25 6.98 1b55B1 ILE 92 HA -0.04 0.25 0.83 -0.75 4.18 4.46 1b55B1 ILE 92 HB -0.02 -0.07 -0.01 -0.04 1.89 1.75 1b55B1 ILE 92 HG12 -0.02 0.09 -0.12 -0.04 1.49 1.40 1b55B1 ILE 92 HG13 -0.00 -0.10 -0.23 -0.04 1.21 0.84 1b55B1 ILE 92 HG23 -0.03 0.01 -0.27 -0.04 0.93 0.60 1b55B1 ILE 92 HD13 0.00 0.00 -0.06 -0.04 0.88 0.79 1b55B1 SER 93 H -0.05 0.09 0.18 -0.55 8.46 8.13 1b55B1 SER 93 HA -0.08 0.14 0.52 -0.75 4.49 4.32 1b55B1 SER 93 HB2 -0.06 0.08 0.09 -0.04 3.95 4.03 1b55B1 SER 93 HB3 -0.04 -0.07 0.16 -0.04 3.93 3.94 1b55B1 ILE 94 H -0.09 0.55 -0.16 -0.55 8.25 8.00 1b55B1 ILE 94 HA -0.22 0.18 0.26 -0.75 4.18 3.65 1b55B1 ILE 94 HB -0.07 -0.27 -0.19 -0.04 1.89 1.32 1b55B1 ILE 94 HG12 -0.12 0.02 0.03 -0.04 1.49 1.39 1b55B1 ILE 94 HG13 -0.07 0.04 -0.18 -0.04 1.21 0.95 1b55B1 ILE 94 HG23 -0.06 0.05 -0.49 -0.04 0.93 0.40 1b55B1 ILE 94 HD13 -0.04 0.00 -0.06 -0.04 0.88 0.74 1b55B1 ILE 95 H -0.15 0.25 -1.22 -0.55 8.25 6.58 1b55B1 ILE 95 HA -0.01 0.25 0.78 -0.75 4.18 4.45 1b55B1 ILE 95 HB 0.03 -0.07 0.21 -0.04 1.89 2.01 1b55B1 ILE 95 HG12 -0.05 0.04 -0.03 -0.04 1.49 1.40 1b55B1 ILE 95 HG13 -0.05 0.05 -0.34 -0.04 1.21 0.83 1b55B1 ILE 95 HG23 -0.03 -0.01 -0.10 -0.04 0.93 0.75 1b55B1 ILE 95 HD13 -0.10 -0.04 0.01 -0.04 0.88 0.71 1b55B1 GLU 96 H -0.30 0.51 -0.01 -0.55 8.60 8.25 1b55B1 GLU 96 HA 0.08 0.13 0.68 -0.75 4.29 4.43 1b55B1 GLU 96 HB2 -0.08 -0.02 0.07 -0.04 2.09 2.01 1b55B1 GLU 96 HB3 -0.03 -0.11 0.10 -0.04 1.99 1.91 1b55B1 GLU 96 HG2 -0.03 0.04 0.03 -0.04 2.34 2.33 1b55B1 GLU 96 HG3 -0.05 0.42 -0.05 -0.04 2.34 2.61 1b55B1 ARG 97 H -0.55 0.35 0.30 -0.55 8.46 8.01 1b55B1 ARG 97 HA -0.08 0.40 0.63 -0.75 4.34 4.54 1b55B1 ARG 97 HB2 -0.12 -0.14 0.07 -0.04 1.90 1.66 1b55B1 ARG 97 HB3 -0.11 -0.04 0.08 -0.04 1.80 1.68 1b55B1 ARG 97 HG2 -0.01 0.26 -0.18 -0.04 1.67 1.70 1b55B1 ARG 97 HG3 -0.03 -0.06 -0.08 -0.04 1.67 1.46 1b55B1 ARG 97 HD2 -0.03 -0.06 -0.06 -0.04 3.22 3.03 1b55B1 ARG 97 HD3 0.00 -0.09 -0.23 -0.04 3.22 2.86 1b55B1 PHE 98 H 0.20 0.50 -0.02 -0.55 8.34 8.47 1b55B1 PHE 98 HA 0.22 -0.01 0.65 -0.75 4.62 4.73 1b55B1 PHE 98 HB2 0.21 -0.08 -0.14 -0.04 3.15 3.10 1b55B1 PHE 98 HB3 0.31 -0.12 -1.00 -0.04 3.06 2.21 1b55B1 PHE 98 HD2 0.11 0.02 -0.11 -0.04 7.28 7.25 1b55B1 PHE 98 HE2 -0.00 0.22 -0.22 -0.04 7.38 7.33 1b55B1 PHE 98 HZ -0.01 0.03 -0.35 -0.04 7.32 6.95 1b55B1 PRO 99 HA 0.24 0.19 0.98 -0.51 4.44 5.33 1b55B1 PRO 99 HB2 -0.13 -0.22 0.09 -0.04 2.28 1.97 1b55B1 PRO 99 HB3 0.06 0.78 0.26 -0.04 2.02 3.07 1b55B1 PRO 99 HG2 0.33 -0.15 0.09 -0.04 2.03 2.25 1b55B1 PRO 99 HG3 0.15 0.12 0.12 -0.04 2.03 2.37 1b55B1 PRO 99 HD2 0.78 -0.06 0.18 -0.04 3.68 4.54 1b55B1 PRO 99 HD3 0.20 0.06 -0.24 -0.04 3.65 3.63 1b55B1 TYR 100 H 0.70 0.57 0.05 -0.55 8.29 9.06 1b55B1 TYR 100 HA 0.06 0.18 0.22 -0.75 4.56 4.28 1b55B1 TYR 100 HB2 0.14 -0.16 0.19 -0.04 3.06 3.18 1b55B1 TYR 100 HB3 0.05 -0.01 0.02 -0.04 2.98 3.00 1b55B1 TYR 100 HD2 0.08 0.22 -0.01 -0.04 7.15 7.40 1b55B1 TYR 100 HE2 0.03 0.12 0.02 -0.04 6.85 6.98 1b55B1 PRO 101 HA -0.72 0.01 0.10 -0.51 4.44 3.33 1b55B1 PRO 101 HB2 -0.20 0.04 -0.19 -0.04 2.28 1.89 1b55B1 PRO 101 HB3 -1.38 0.00 -0.09 -0.04 2.02 0.51 1b55B1 PRO 101 HG2 0.06 -0.01 -0.13 -0.04 2.03 1.91 1b55B1 PRO 101 HG3 -0.05 -0.02 0.03 -0.04 2.03 1.95 1b55B1 PRO 101 HD2 -0.01 0.03 0.07 -0.04 3.68 3.73 1b55B1 PRO 101 HD3 -0.03 1.07 0.82 -0.04 3.65 5.47 1b55B1 PHE 102 H -0.01 0.61 0.23 -0.55 8.34 8.61 1b55B1 PHE 102 HA -0.04 0.07 0.69 -0.75 4.62 4.59 1b55B1 PHE 102 HB2 -0.03 -0.06 -0.00 -0.04 3.15 3.01 1b55B1 PHE 102 HB3 -0.05 -0.02 -0.00 -0.04 3.06 2.94 1b55B1 PHE 102 HD2 -0.15 0.06 0.01 -0.04 7.28 7.16 1b55B1 PHE 102 HE2 -0.61 -0.03 -0.14 -0.04 7.38 6.56 1b55B1 PHE 102 HZ -0.39 -0.02 -0.12 -0.04 7.32 6.75 1b55B1 GLN 103 H 0.42 0.35 0.10 -0.55 8.47 8.79 1b55B1 GLN 103 HA -0.02 0.19 0.67 -0.75 4.36 4.46 1b55B1 GLN 103 HB2 0.07 -0.08 -0.11 -0.04 2.15 1.99 1b55B1 GLN 103 HB3 0.16 -0.02 -0.54 -0.04 2.02 1.58 1b55B1 GLN 103 HG2 0.13 0.09 0.00 -0.04 2.40 2.59 1b55B1 GLN 103 HG3 0.09 -0.10 -0.41 -0.04 2.39 1.93 1b55B1 GLN 103 HE21 0.09 0.41 -0.18 -0.04 6.97 7.25 1b55B1 GLN 103 HE22 0.14 -0.12 -0.20 -0.04 7.69 7.47 1b55B1 VAL 104 H -0.07 0.83 0.33 -0.55 8.24 8.77 1b55B1 VAL 104 HA 0.08 0.20 1.18 -0.75 4.13 4.84 1b55B1 VAL 104 HB -0.07 -0.05 0.23 -0.04 2.12 2.18 1b55B1 VAL 104 HG13 -0.01 -0.02 -0.43 -0.04 0.97 0.46 1b55B1 VAL 104 HG23 0.03 -0.01 -0.09 -0.04 0.95 0.84 1b55B1 VAL 105 H 0.09 0.81 0.35 -0.55 8.24 8.93 1b55B1 VAL 105 HA 0.17 0.33 1.35 -0.75 4.13 5.23 1b55B1 VAL 105 HB 0.09 -0.10 0.10 -0.04 2.12 2.16 1b55B1 VAL 105 HG13 0.09 -0.01 -0.23 -0.04 0.97 0.78 1b55B1 VAL 105 HG23 0.09 0.07 -0.19 -0.04 0.95 0.88 1b55B1 TYR 106 H 0.22 1.28 0.52 -0.55 8.29 9.76 1b55B1 TYR 106 HA 0.02 0.20 0.75 -0.75 4.56 4.78 1b55B1 TYR 106 HB2 0.02 -0.02 0.10 -0.04 3.06 3.13 1b55B1 TYR 106 HB3 0.03 0.06 -0.27 -0.04 2.98 2.75 1b55B1 TYR 106 HD2 0.00 0.14 -0.05 -0.04 7.15 7.20 1b55B1 TYR 106 HE2 -0.01 0.04 -0.17 -0.04 6.85 6.66 1b55B1 ASP 107 H 0.07 0.23 0.21 -0.55 8.40 8.36 1b55B1 ASP 107 HA -0.07 0.12 0.43 -0.75 4.63 4.36 1b55B1 ASP 107 HB2 -0.06 0.04 0.08 -0.04 2.71 2.73 1b55B1 ASP 107 HB3 -0.01 0.05 0.19 -0.04 2.70 2.89 1b55B1 GLU 108 H -0.67 0.02 -0.05 -0.55 8.60 7.35 1b55B1 GLU 108 HA -0.29 0.04 0.39 -0.75 4.29 3.68 1b55B1 GLU 108 HB2 -1.19 -0.07 0.07 -0.04 2.09 0.86 1b55B1 GLU 108 HB3 -0.44 0.06 -0.03 -0.04 1.99 1.53 1b55B1 GLU 108 HG2 -0.12 0.02 0.04 -0.04 2.34 2.24 1b55B1 GLU 108 HG3 -0.17 0.01 0.05 -0.04 2.34 2.19 1b55B1 GLY 109 H -0.79 0.02 -0.48 -0.55 8.43 6.63 1b55B1 GLY 109 HA2 -0.11 0.11 0.22 -0.51 4.01 3.72 1b55B1 GLY 109 HA3 -0.19 0.14 0.68 -0.51 4.01 4.13 1b55B1 PRO 110 HA 0.07 0.32 1.20 -0.51 4.44 5.52 1b55B1 PRO 110 HB2 -0.35 0.03 -0.17 -0.04 2.28 1.75 1b55B1 PRO 110 HB3 0.04 0.04 -0.14 -0.04 2.02 1.92 1b55B1 PRO 110 HG2 -0.26 -0.00 0.09 -0.04 2.03 1.81 1b55B1 PRO 110 HG3 0.13 0.11 -0.03 -0.04 2.03 2.20 1b55B1 PRO 110 HD2 -0.21 0.11 0.18 -0.04 3.68 3.72 1b55B1 PRO 110 HD3 -0.10 0.15 0.07 -0.04 3.65 3.73 1b55B1 LEU 111 H 0.00 1.16 0.40 -0.55 8.37 9.39 1b55B1 LEU 111 HA -0.08 0.12 0.86 -0.75 4.35 4.49 1b55B1 LEU 111 HB2 -0.04 -0.01 -0.02 -0.04 1.64 1.53 1b55B1 LEU 111 HB3 -0.09 0.01 0.14 -0.04 1.64 1.66 1b55B1 LEU 111 HG -0.10 -0.05 -0.46 -0.04 1.64 0.99 1b55B1 LEU 111 HD13 -0.09 0.00 -0.12 -0.04 0.93 0.68 1b55B1 LEU 111 HD23 0.05 -0.01 -0.17 -0.04 0.89 0.72 1b55B1 TYR 112 H 0.05 0.22 0.09 -0.55 8.29 8.09 1b55B1 TYR 112 HA -0.02 0.41 0.80 -0.75 4.56 4.99 1b55B1 TYR 112 HB2 0.17 -0.04 0.20 -0.04 3.06 3.36 1b55B1 TYR 112 HB3 0.42 -0.03 0.09 -0.04 2.98 3.42 1b55B1 TYR 112 HD2 0.15 0.14 -0.02 -0.04 7.15 7.39 1b55B1 TYR 112 HE2 0.04 0.08 -0.04 -0.04 6.85 6.89 1b55B1 VAL 113 H -0.41 0.27 -0.03 -0.55 8.24 7.52 1b55B1 VAL 113 HA -0.03 0.19 0.86 -0.75 4.13 4.39 1b55B1 VAL 113 HB -1.83 -0.05 0.04 -0.04 2.12 0.24 1b55B1 VAL 113 HG13 -1.29 0.00 -0.36 -0.04 0.97 -0.72 1b55B1 VAL 113 HG23 -0.62 -0.00 -0.17 -0.04 0.95 0.11 1b55B1 PHE 114 H 0.41 0.66 0.18 -0.55 8.34 9.04 1b55B1 PHE 114 HA 0.10 0.18 0.78 -0.75 4.62 4.92 1b55B1 PHE 114 HB2 0.15 -0.07 -0.23 -0.04 3.15 2.95 1b55B1 PHE 114 HB3 0.26 0.02 -0.50 -0.04 3.06 2.80 1b55B1 PHE 114 HD2 0.08 0.04 -0.23 -0.04 7.28 7.13 1b55B1 PHE 114 HE2 0.06 0.06 -0.11 -0.04 7.38 7.35 1b55B1 PHE 114 HZ 0.03 -0.03 -0.11 -0.04 7.32 7.17 1b55B1 SER 115 H 0.45 0.15 -0.18 -0.55 8.46 8.32 1b55B1 SER 115 HA 0.64 0.22 0.52 -0.75 4.49 5.11 1b55B1 SER 115 HB2 0.20 0.15 0.06 -0.04 3.95 4.33 1b55B1 SER 115 HB3 0.24 -0.09 0.05 -0.04 3.93 4.09 1b55B1 PRO 116 HA -0.06 0.30 1.10 -0.51 4.44 5.26 1b55B1 PRO 116 HB2 -0.20 -0.14 0.02 -0.04 2.28 1.91 1b55B1 PRO 116 HB3 -0.59 0.13 0.19 -0.04 2.02 1.70 1b55B1 PRO 116 HG2 -0.04 -0.12 0.15 -0.04 2.03 1.98 1b55B1 PRO 116 HG3 -0.01 0.22 0.18 -0.04 2.03 2.38 1b55B1 PRO 116 HD2 0.31 0.01 0.32 -0.04 3.68 4.28 1b55B1 PRO 116 HD3 0.64 0.29 0.31 -0.04 3.65 4.85 1b55B1 THR 117 H -0.18 0.18 0.14 -0.55 8.28 7.87 1b55B1 THR 117 HA -1.21 0.17 0.57 -0.75 4.39 3.17 1b55B1 THR 117 HB -0.19 -0.24 0.36 -0.04 4.32 4.21 1b55B1 THR 117 HG23 -0.12 0.19 -0.38 -0.04 1.22 0.87 1b55B1 GLU 118 H -0.62 0.23 0.18 -0.55 8.60 7.85 1b55B1 GLU 118 HA -0.03 0.07 0.52 -0.75 4.29 4.10 1b55B1 GLU 118 HB2 0.08 -0.01 0.21 -0.04 2.09 2.33 1b55B1 GLU 118 HB3 0.06 0.05 0.03 -0.04 1.99 2.09 1b55B1 GLU 118 HG2 0.27 0.02 0.05 -0.04 2.34 2.64 1b55B1 GLU 118 HG3 0.93 0.01 0.07 -0.04 2.34 3.31 1b55B1 GLU 119 H -0.04 0.18 0.08 -0.55 8.60 8.28 1b55B1 GLU 119 HA -0.02 -0.00 0.22 -0.75 4.29 3.74 1b55B1 GLU 119 HB2 -0.02 0.08 0.13 -0.04 2.09 2.24 1b55B1 GLU 119 HB3 -0.02 -0.01 0.06 -0.04 1.99 1.98 1b55B1 GLU 119 HG2 -0.01 -0.07 -0.04 -0.04 2.34 2.18 1b55B1 GLU 119 HG3 -0.02 0.01 0.01 -0.04 2.34 2.30 1b55B1 LEU 120 H -0.04 -0.10 -0.85 -0.55 8.37 6.83 1b55B1 LEU 120 HA 0.16 0.00 0.52 -0.75 4.35 4.28 1b55B1 LEU 120 HB2 0.03 -0.11 0.13 -0.04 1.64 1.65 1b55B1 LEU 120 HB3 0.17 -0.00 0.16 -0.04 1.64 1.93 1b55B1 LEU 120 HG 0.35 -0.03 0.01 -0.04 1.64 1.93 1b55B1 LEU 120 HD13 0.22 -0.00 0.07 -0.04 0.93 1.18 1b55B1 LEU 120 HD23 0.05 0.01 0.05 -0.04 0.89 0.96 1b55B1 ARG 121 H -0.02 0.44 0.26 -0.55 8.46 8.58 1b55B1 ARG 121 HA -0.23 0.00 0.42 -0.75 4.34 3.78 1b55B1 ARG 121 HB2 0.01 0.00 0.20 -0.04 1.90 2.07 1b55B1 ARG 121 HB3 -0.06 -0.07 0.10 -0.04 1.80 1.73 1b55B1 ARG 121 HG2 -0.26 -0.06 -0.05 -0.04 1.67 1.26 1b55B1 ARG 121 HG3 -0.36 0.02 0.04 -0.04 1.67 1.33 1b55B1 ARG 121 HD2 0.14 0.16 -0.27 -0.04 3.22 3.21 1b55B1 ARG 121 HD3 0.32 -0.06 -0.02 -0.04 3.22 3.41 1b55B1 LYS 122 H -0.02 0.29 -0.12 -0.55 8.42 8.02 1b55B1 LYS 122 HA -0.03 -0.07 0.20 -0.75 4.32 3.67 1b55B1 LYS 122 HB2 -0.02 -0.07 0.00 -0.04 1.87 1.74 1b55B1 LYS 122 HB3 -0.03 0.15 0.05 -0.04 1.79 1.92 1b55B1 LYS 122 HG2 -0.13 0.07 -0.40 -0.04 1.46 0.96 1b55B1 LYS 122 HG3 -0.11 -0.09 -0.22 -0.04 1.46 1.00 1b55B1 LYS 122 HD2 -0.06 -0.04 -0.04 -0.04 1.69 1.51 1b55B1 LYS 122 HD3 -0.11 0.01 -0.04 -0.04 1.68 1.50 1b55B1 LYS 122 HE2 -0.49 0.02 -0.05 -0.04 2.99 2.43 1b55B1 LYS 122 HE3 -0.25 -0.03 -0.03 -0.04 2.99 2.64 1b55B1 ARG 123 H 0.03 0.72 -0.38 -0.55 8.46 8.28 1b55B1 ARG 123 HA -0.07 -0.07 0.41 -0.75 4.34 3.85 1b55B1 ARG 123 HB2 0.10 0.23 0.26 -0.04 1.90 2.45 1b55B1 ARG 123 HB3 0.01 -0.06 0.01 -0.04 1.80 1.73 1b55B1 ARG 123 HG2 -0.06 -0.05 0.06 -0.04 1.67 1.58 1b55B1 ARG 123 HG3 -0.03 -0.03 0.05 -0.04 1.67 1.61 1b55B1 ARG 123 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.09 1b55B1 ARG 123 HD3 0.06 0.00 -0.02 -0.04 3.22 3.22 1b55B1 TRP 124 H 0.21 0.64 -0.17 -0.55 7.97 8.10 1b55B1 TRP 124 HA 0.05 0.01 0.35 -0.75 4.62 4.27 1b55B1 TRP 124 HB2 -0.17 0.11 0.18 -0.04 3.23 3.30 1b55B1 TRP 124 HB3 0.02 -0.07 -0.04 -0.04 3.23 3.09 1b55B1 TRP 124 HD1 0.28 0.25 -0.01 -0.04 7.22 7.69 1b55B1 TRP 124 HE1 0.14 -0.02 -0.12 -0.04 10.20 10.15 1b55B1 TRP 124 HE3 0.22 0.00 -0.17 -0.04 7.59 7.60 1b55B1 TRP 124 HZ2 0.13 -0.16 -0.30 -0.04 7.44 7.07 1b55B1 TRP 124 HZ3 0.25 0.09 -0.25 -0.04 7.13 7.18 1b55B1 TRP 124 HH2 0.25 -0.05 -0.82 -0.04 7.19 6.53 1b55B1 ILE 125 H -0.16 0.23 0.01 -0.55 8.25 7.79 1b55B1 ILE 125 HA -0.02 -0.03 0.30 -0.75 4.18 3.68 1b55B1 ILE 125 HB -0.06 0.07 0.02 -0.04 1.89 1.87 1b55B1 ILE 125 HG12 -0.51 -0.04 -0.01 -0.04 1.49 0.90 1b55B1 ILE 125 HG13 -0.40 0.04 -0.18 -0.04 1.21 0.62 1b55B1 ILE 125 HG23 -0.04 0.05 -0.19 -0.04 0.93 0.71 1b55B1 ILE 125 HD13 -0.16 0.01 -0.12 -0.04 0.88 0.57 1b55B1 HIS 126 H 0.08 0.27 -0.08 -0.55 8.41 8.13 1b55B1 HIS 126 HA -0.06 -0.08 0.39 -0.75 4.63 4.12 1b55B1 HIS 126 HB2 -0.07 0.33 0.11 -0.04 3.26 3.60 1b55B1 HIS 126 HB3 -0.08 0.04 0.02 -0.04 3.20 3.14 1b55B1 HIS 126 HD2 -0.06 0.02 -0.06 -0.04 6.97 6.82 1b55B1 HIS 126 HE1 -0.03 -0.03 -0.00 -0.04 7.75 7.64 1b55B1 GLN 127 H -0.01 0.48 -0.16 -0.55 8.47 8.24 1b55B1 GLN 127 HA -0.07 -0.12 0.33 -0.75 4.36 3.75 1b55B1 GLN 127 HB2 -0.27 0.29 0.27 -0.04 2.15 2.40 1b55B1 GLN 127 HB3 -0.27 -0.10 -0.03 -0.04 2.02 1.58 1b55B1 GLN 127 HG2 -0.11 -0.04 0.10 -0.04 2.40 2.31 1b55B1 GLN 127 HG3 -0.21 0.04 0.06 -0.04 2.39 2.23 1b55B1 GLN 127 HE21 -0.08 -0.04 0.00 -0.04 6.97 6.81 1b55B1 GLN 127 HE22 -0.09 0.00 0.03 -0.04 7.69 7.60 1b55B1 LEU 128 H -0.04 0.79 -0.33 -0.55 8.37 8.24 1b55B1 LEU 128 HA -0.00 -0.07 0.27 -0.75 4.35 3.79 1b55B1 LEU 128 HB2 0.03 0.22 0.30 -0.04 1.64 2.14 1b55B1 LEU 128 HB3 0.06 -0.14 0.09 -0.04 1.64 1.61 1b55B1 LEU 128 HG 0.14 0.14 -0.46 -0.04 1.64 1.42 1b55B1 LEU 128 HD13 0.39 -0.05 -0.16 -0.04 0.93 1.07 1b55B1 LEU 128 HD23 0.16 -0.01 -0.12 -0.04 0.89 0.88 1b55B1 LYS 129 H -0.05 0.00 0.09 -0.55 8.42 7.91 1b55B1 LYS 129 HA -0.06 -0.16 0.41 -0.75 4.32 3.75 1b55B1 LYS 129 HB2 -0.16 0.05 0.25 -0.04 1.87 1.96 1b55B1 LYS 129 HB3 -0.11 -0.06 0.15 -0.04 1.79 1.73 1b55B1 LYS 129 HG2 -0.06 0.00 0.16 -0.04 1.46 1.52 1b55B1 LYS 129 HG3 -0.12 -0.08 -0.08 -0.04 1.46 1.14 1b55B1 LYS 129 HD2 -0.08 -0.00 0.06 -0.04 1.69 1.62 1b55B1 LYS 129 HD3 -0.05 -0.09 0.08 -0.04 1.68 1.58 1b55B1 LYS 129 HE2 -0.05 0.11 0.05 -0.04 2.99 3.06 1b55B1 LYS 129 HE3 -0.08 -0.08 -0.03 -0.04 2.99 2.75 1b55B1 ASN 130 H -0.12 0.38 -0.03 -0.55 8.53 8.21 1b55B1 ASN 130 HA -0.15 -0.12 0.25 -0.75 4.76 3.99 1b55B1 ASN 130 HB2 -0.09 0.13 0.05 -0.04 2.88 2.93 1b55B1 ASN 130 HB3 -0.11 -0.00 -0.28 -0.04 2.79 2.36 1b55B1 ASN 130 HD21 -0.06 -0.07 -0.00 -0.04 7.03 6.86 1b55B1 ASN 130 HD22 -0.08 0.03 -0.03 -0.04 7.74 7.62 1b55B1 VAL 131 H -0.09 0.96 -0.38 -0.55 8.24 8.19 1b55B1 VAL 131 HA -0.13 0.08 1.12 -0.75 4.13 4.44 1b55B1 VAL 131 HB -0.07 -0.08 0.04 -0.04 2.12 1.97 1b55B1 VAL 131 HG13 -0.10 -0.04 -0.08 -0.04 0.97 0.70 1b55B1 VAL 131 HG23 -0.07 0.10 0.12 -0.04 0.95 1.06 1b55B1 ILE 132 H -0.05 0.38 0.13 -0.55 8.25 8.15 1b55B1 ILE 132 HA -0.01 0.13 0.77 -0.75 4.18 4.32 1b55B1 ILE 132 HB 0.01 0.04 0.01 -0.04 1.89 1.91 1b55B1 ILE 132 HG12 -0.02 0.08 -0.06 -0.04 1.49 1.44 1b55B1 ILE 132 HG13 -0.02 0.02 0.01 -0.04 1.21 1.18 1b55B1 ILE 132 HG23 0.02 0.03 -0.01 -0.04 0.93 0.93 1b55B1 ILE 132 HD13 0.01 -0.01 -0.14 -0.04 0.88 0.70 1b55B1 ARG 133 H -0.07 0.47 0.12 -0.55 8.46 8.43 1b55B1 ARG 133 HA -0.01 -0.03 0.25 -0.75 4.34 3.79 1b55B1 ARG 133 HB2 -0.07 -0.08 -0.01 -0.04 1.90 1.70 1b55B1 ARG 133 HB3 -0.17 0.19 -0.13 -0.04 1.80 1.66 1b55B1 ARG 133 HG2 -0.16 0.25 -0.51 -0.04 1.67 1.21 1b55B1 ARG 133 HG3 -0.03 -0.08 -0.22 -0.04 1.67 1.30 1b55B1 ARG 133 HD2 -0.44 0.22 -0.04 -0.04 3.22 2.92 1b55B1 ARG 133 HD3 -1.49 -0.03 -0.07 -0.04 3.22 1.59 1b55B1 TYR 134 H -0.01 0.20 -0.07 -0.55 8.29 7.85 1b55B1 TYR 134 HA -0.01 0.11 0.86 -0.75 4.56 4.77 1b55B1 TYR 134 HB2 -0.01 0.05 0.04 -0.04 3.06 3.09 1b55B1 TYR 134 HB3 -0.00 -0.07 0.22 -0.04 2.98 3.08 1b55B1 TYR 134 HD2 -0.01 0.05 -0.13 -0.04 7.15 7.02 1b55B1 TYR 134 HE2 -0.01 -0.03 -0.03 -0.04 6.85 6.74 1b55B1 ASN 135 H 0.08 0.24 -0.39 -0.55 8.53 7.92 1b55B1 ASN 135 HA 0.07 0.04 0.60 -0.75 4.76 4.72 1b55B1 ASN 135 HB2 0.04 -0.00 0.06 -0.04 2.88 2.94 1b55B1 ASN 135 HB3 0.04 -0.24 0.17 -0.04 2.79 2.73 1b55B1 ASN 135 HD21 0.04 0.25 0.24 -0.04 7.03 7.52 1b55B1 ASN 135 HD22 0.04 0.60 0.20 -0.04 7.74 8.54 1b55B1 SER 136 H 0.04 0.15 0.22 -0.55 8.46 8.33 1b55B1 SER 136 HA 0.02 0.16 0.56 -0.75 4.49 4.48 1b55B1 SER 136 HB2 0.03 0.00 0.01 -0.04 3.95 3.95 1b55B1 SER 136 HB3 0.02 -0.01 0.14 -0.04 3.93 4.03 1b55B1 ASP 137 H 0.03 0.12 -0.19 -0.55 8.40 7.82 1b55B1 ASP 137 HA 0.02 0.24 0.72 -0.75 4.63 4.85 1b55B1 ASP 137 HB2 0.03 -0.02 0.14 -0.04 2.71 2.82 1b55B1 ASP 137 HB3 0.02 -0.01 0.11 -0.04 2.70 2.77 1b55B1 LEU 138 H 0.02 0.18 -0.16 -0.55 8.37 7.87 1b55B1 LEU 138 HA 0.02 0.20 0.33 -0.75 4.35 4.15 1b55B1 LEU 138 HB2 0.01 -0.01 0.16 -0.04 1.64 1.76 1b55B1 LEU 138 HB3 0.00 0.07 0.08 -0.04 1.64 1.75 1b55B1 LEU 138 HG 0.03 0.02 -0.06 -0.04 1.64 1.59 1b55B1 LEU 138 HD13 0.03 -0.07 -0.18 -0.04 0.93 0.67 1b55B1 LEU 138 HD23 0.03 -0.06 -0.10 -0.04 0.89 0.72 1b55B1 VAL 139 H 0.02 0.30 0.52 -0.55 8.24 8.52 1b55B1 VAL 139 HA 0.01 -0.04 0.48 -0.75 4.13 3.82 1b55B1 VAL 139 HB 0.01 -0.10 0.18 -0.04 2.12 2.17 1b55B1 VAL 139 HG13 0.02 0.01 0.18 -0.04 0.97 1.14 1b55B1 VAL 139 HG23 0.02 0.03 -0.32 -0.04 0.95 0.64 1b55B1 GLN 140 H 0.00 -0.01 0.23 -0.55 8.47 8.14 1b55B1 GLN 140 HA -0.01 0.22 0.83 -0.75 4.36 4.64 1b55B1 GLN 140 HB2 -0.00 -0.09 0.11 -0.04 2.15 2.13 1b55B1 GLN 140 HB3 -0.01 0.12 0.20 -0.04 2.02 2.28 1b55B1 GLN 140 HG2 -0.00 0.33 -0.69 -0.04 2.40 1.99 1b55B1 GLN 140 HG3 -0.00 -0.11 -0.01 -0.04 2.39 2.23 1b55B1 GLN 140 HE21 -0.01 -0.09 0.02 -0.04 6.97 6.85 1b55B1 GLN 140 HE22 -0.01 0.16 -0.01 -0.04 7.69 7.79 1b55B1 LYS 141 H 0.01 0.19 0.24 -0.55 8.42 8.30 1b55B1 LYS 141 HA 0.07 -0.02 1.21 -0.75 4.32 4.84 1b55B1 LYS 141 HB2 -0.04 -0.22 0.20 -0.04 1.87 1.76 1b55B1 LYS 141 HB3 -0.06 0.61 0.35 -0.04 1.79 2.65 1b55B1 LYS 141 HG2 0.00 -0.02 -0.01 -0.04 1.46 1.39 1b55B1 LYS 141 HG3 -0.00 -0.13 -0.17 -0.04 1.46 1.12 1b55B1 LYS 141 HD2 -0.02 0.10 -0.01 -0.04 1.69 1.72 1b55B1 LYS 141 HD3 -0.01 -0.05 -0.04 -0.04 1.68 1.54 1b55B1 LYS 141 HE2 -0.00 -0.01 -0.03 -0.04 2.99 2.90 1b55B1 LYS 141 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.90 1b55B1 TYR 142 H 0.07 0.38 -0.23 -0.55 8.29 7.96 1b55B1 TYR 142 HA -0.32 0.10 0.63 -0.75 4.56 4.22 1b55B1 TYR 142 HB2 -0.08 0.02 -0.12 -0.04 3.06 2.83 1b55B1 TYR 142 HB3 -0.08 0.02 -0.50 -0.04 2.98 2.38 1b55B1 TYR 142 HD2 -0.06 -0.02 -0.43 -0.04 7.15 6.60 1b55B1 TYR 142 HE2 -0.03 0.08 -0.29 -0.04 6.85 6.58 1b55B1 HIS 143 H -0.21 0.23 -0.11 -0.55 8.41 7.78 1b55B1 HIS 143 HA -0.56 0.34 1.08 -0.75 4.63 4.73 1b55B1 HIS 143 HB2 -0.60 0.14 0.06 -0.04 3.26 2.83 1b55B1 HIS 143 HB3 -0.50 -0.10 0.01 -0.04 3.20 2.57 1b55B1 HIS 143 HD2 -0.45 0.11 -0.14 -0.04 6.97 6.45 1b55B1 HIS 143 HE1 -0.09 0.26 0.06 -0.04 7.75 7.93 1b55B1 PRO 144 HA 0.20 0.17 0.15 -0.51 4.44 4.46 1b55B1 PRO 144 HB2 0.02 0.02 -0.14 -0.04 2.28 2.13 1b55B1 PRO 144 HB3 0.36 -0.00 -0.09 -0.04 2.02 2.25 1b55B1 PRO 144 HG2 -0.18 0.05 -0.08 -0.04 2.03 1.79 1b55B1 PRO 144 HG3 -0.23 0.01 -0.09 -0.04 2.03 1.68 1b55B1 PRO 144 HD2 -0.47 0.08 -0.08 -0.04 3.68 3.17 1b55B1 PRO 144 HD3 -1.67 0.28 -0.44 -0.04 3.65 1.78 1b55B1 CYS 145 H -0.17 -0.16 -1.01 -0.55 8.50 6.61 1b55B1 CYS 145 HA -0.14 0.00 0.76 -0.75 4.58 4.44 1b55B1 CYS 145 HB2 0.00 0.11 -0.25 -0.04 2.97 2.79 1b55B1 CYS 145 HB3 0.02 -0.01 -0.03 -0.04 2.97 2.91 1b55B1 PHE 146 H 0.18 0.08 -0.03 -0.55 8.34 8.01 1b55B1 PHE 146 HA 0.35 0.31 0.79 -0.75 4.62 5.31 1b55B1 PHE 146 HB2 -0.00 -0.02 -0.02 -0.04 3.15 3.07 1b55B1 PHE 146 HB3 0.00 -0.02 -0.12 -0.04 3.06 2.88 1b55B1 PHE 146 HD2 -0.86 0.01 -0.04 -0.04 7.28 6.34 1b55B1 PHE 146 HE2 -0.76 0.02 -0.26 -0.04 7.38 6.34 1b55B1 PHE 146 HZ -0.40 -0.00 -0.26 -0.04 7.32 6.62 1b55B1 TRP 147 H 0.83 0.22 0.01 -0.55 7.97 8.48 1b55B1 TRP 147 HA 0.07 0.16 1.03 -0.75 4.62 5.13 1b55B1 TRP 147 HB2 -0.47 0.09 -0.08 -0.04 3.23 2.73 1b55B1 TRP 147 HB3 0.01 0.03 0.13 -0.04 3.23 3.36 1b55B1 TRP 147 HD1 -3.36 0.12 -0.05 -0.04 7.22 3.90 1b55B1 TRP 147 HE1 -0.30 0.07 -0.34 -0.04 10.20 9.59 1b55B1 TRP 147 HE3 -0.02 0.01 -0.51 -0.04 7.59 7.03 1b55B1 TRP 147 HZ2 -0.09 0.26 0.08 -0.04 7.44 7.64 1b55B1 TRP 147 HZ3 -0.03 -0.05 -0.18 -0.04 7.13 6.82 1b55B1 TRP 147 HH2 -0.05 0.04 -0.07 -0.04 7.19 7.06 1b55B1 ILE 148 H -0.67 0.30 -0.30 -0.55 8.25 7.03 1b55B1 ILE 148 HA 0.14 0.15 0.80 -0.75 4.18 4.52 1b55B1 ILE 148 HB -0.03 0.03 -0.14 -0.04 1.89 1.71 1b55B1 ILE 148 HG12 0.14 0.04 -0.31 -0.04 1.49 1.32 1b55B1 ILE 148 HG13 0.30 0.00 -1.38 -0.04 1.21 0.09 1b55B1 ILE 148 HG23 0.09 0.03 0.02 -0.04 0.93 1.03 1b55B1 ILE 148 HD13 0.08 -0.00 -0.38 -0.04 0.88 0.53 1b55B1 ASP 149 H 0.08 0.22 0.13 -0.55 8.40 8.27 1b55B1 ASP 149 HA 0.02 0.04 0.38 -0.75 4.63 4.31 1b55B1 ASP 149 HB2 -0.05 -0.07 -0.28 -0.04 2.71 2.27 1b55B1 ASP 149 HB3 -0.12 0.19 0.25 -0.04 2.70 2.98 1b55B1 GLY 150 H -0.50 -0.05 -0.64 -0.55 8.43 6.69 1b55B1 GLY 150 HA2 0.19 0.01 0.24 -0.51 4.01 3.94 1b55B1 GLY 150 HA3 -0.11 0.19 0.77 -0.51 4.01 4.35 1b55B1 GLN 151 H -0.93 0.36 -0.11 -0.55 8.47 7.24 1b55B1 GLN 151 HA -1.53 0.06 0.83 -0.75 4.36 2.97 1b55B1 GLN 151 HB2 -0.23 0.39 0.03 -0.04 2.15 2.31 1b55B1 GLN 151 HB3 -0.27 -0.11 -0.53 -0.04 2.02 1.07 1b55B1 GLN 151 HG2 -0.30 -0.14 -0.03 -0.04 2.40 1.89 1b55B1 GLN 151 HG3 -0.19 0.19 -0.30 -0.04 2.39 2.05 1b55B1 GLN 151 HE21 -0.07 -0.08 -0.04 -0.04 6.97 6.73 1b55B1 GLN 151 HE22 -0.11 -0.05 -0.05 -0.04 7.69 7.44 1b55B1 TYR 152 H -0.95 0.22 0.13 -0.55 8.29 7.14 1b55B1 TYR 152 HA -0.35 0.21 0.48 -0.75 4.56 4.15 1b55B1 TYR 152 HB2 -0.15 0.17 0.12 -0.04 3.06 3.15 1b55B1 TYR 152 HB3 -0.25 -0.30 0.15 -0.04 2.98 2.54 1b55B1 TYR 152 HD2 0.07 0.20 -0.34 -0.04 7.15 7.04 1b55B1 TYR 152 HE2 0.24 0.31 -0.06 -0.04 6.85 7.30 1b55B1 LEU 153 H -0.07 0.12 0.22 -0.55 8.37 8.10 1b55B1 LEU 153 HA -0.05 0.11 0.43 -0.75 4.35 4.08 1b55B1 LEU 153 HB2 -0.02 -0.02 0.14 -0.04 1.64 1.70 1b55B1 LEU 153 HB3 -0.06 0.04 0.09 -0.04 1.64 1.67 1b55B1 LEU 153 HG -0.02 0.02 0.07 -0.04 1.64 1.68 1b55B1 LEU 153 HD13 0.08 0.00 -0.00 -0.04 0.93 0.97 1b55B1 LEU 153 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 1b55B1 CYS 154 H -0.05 0.36 -1.01 -0.55 8.50 7.25 1b55B1 CYS 154 HA -0.07 0.06 0.65 -0.75 4.58 4.45 1b55B1 CYS 154 HB2 -0.08 -0.01 0.03 -0.04 2.97 2.87 1b55B1 CYS 154 HB3 -0.24 0.04 -0.06 -0.04 2.97 2.67 1b55B1 CYS 155 H -0.18 0.32 0.15 -0.55 8.50 8.25 1b55B1 CYS 155 HA -0.02 0.15 0.79 -0.75 4.58 4.75 1b55B1 CYS 155 HB2 0.01 -0.15 0.10 -0.04 2.97 2.90 1b55B1 CYS 155 HB3 0.02 0.05 0.13 -0.04 2.97 3.13 1b55B1 SER 156 H -0.03 0.12 0.03 -0.55 8.46 8.03 1b55B1 SER 156 HA -0.06 0.18 0.29 -0.75 4.49 4.15 1b55B1 SER 156 HB2 -0.03 -0.02 0.09 -0.04 3.95 3.95 1b55B1 SER 156 HB3 -0.03 -0.05 -0.03 -0.04 3.93 3.79 1b55B1 GLN 157 H 0.00 -0.16 -0.74 -0.55 8.47 7.03 1b55B1 GLN 157 HA 0.03 -0.00 0.22 -0.75 4.36 3.85 1b55B1 GLN 157 HB2 0.10 -0.03 0.11 -0.04 2.15 2.28 1b55B1 GLN 157 HB3 0.05 -0.04 0.11 -0.04 2.02 2.11 1b55B1 GLN 157 HG2 0.03 -0.05 0.01 -0.04 2.40 2.35 1b55B1 GLN 157 HG3 0.03 0.08 0.03 -0.04 2.39 2.48 1b55B1 GLN 157 HE21 0.11 0.10 -0.02 -0.04 6.97 7.11 1b55B1 GLN 157 HE22 0.08 -0.07 0.01 -0.04 7.69 7.67 1b55B1 THR 158 H 0.10 -0.02 0.16 -0.55 8.28 7.97 1b55B1 THR 158 HA 0.16 0.36 1.50 -0.75 4.39 5.66 1b55B1 THR 158 HB 0.11 -0.07 -0.02 -0.04 4.32 4.30 1b55B1 THR 158 HG23 0.15 -0.01 0.16 -0.04 1.22 1.48 1b55B1 ALA 159 H 0.17 0.00 0.10 -0.55 8.40 8.12 1b55B1 ALA 159 HA 0.09 0.18 0.82 -0.75 4.34 4.68 1b55B1 ALA 159 HB3 0.07 0.01 0.04 -0.04 1.41 1.49 1b55B1 LYS 160 H -0.20 0.21 0.19 -0.55 8.42 8.08 1b55B1 LYS 160 HA -0.95 0.04 0.36 -0.75 4.32 3.01 1b55B1 LYS 160 HB2 -0.46 -0.02 0.23 -0.04 1.87 1.58 1b55B1 LYS 160 HB3 -0.29 0.05 0.16 -0.04 1.79 1.67 1b55B1 LYS 160 HG2 -0.43 0.03 0.08 -0.04 1.46 1.10 1b55B1 LYS 160 HG3 -1.11 -0.04 0.08 -0.04 1.46 0.35 1b55B1 LYS 160 HD2 -0.47 -0.03 0.07 -0.04 1.69 1.22 1b55B1 LYS 160 HD3 -0.43 0.07 0.04 -0.04 1.68 1.32 1b55B1 LYS 160 HE2 -0.88 0.02 -0.01 -0.04 2.99 2.07 1b55B1 LYS 160 HE3 -1.87 -0.06 0.01 -0.04 2.99 1.04 1b55B1 ASN 161 H -0.09 0.06 -0.14 -0.55 8.53 7.81 1b55B1 ASN 161 HA 0.07 0.14 0.39 -0.75 4.76 4.60 1b55B1 ASN 161 HB2 -0.01 0.00 0.13 -0.04 2.88 2.97 1b55B1 ASN 161 HB3 -0.08 0.16 0.04 -0.04 2.79 2.87 1b55B1 ASN 161 HD21 -0.01 -0.07 -0.05 -0.04 7.03 6.86 1b55B1 ASN 161 HD22 0.00 0.01 -0.02 -0.04 7.74 7.69 1b55B1 ALA 162 H 0.17 0.89 -1.15 -0.55 8.40 7.75 1b55B1 ALA 162 HA 0.14 -0.17 0.39 -0.75 4.34 3.95 1b55B1 ALA 162 HB3 0.29 -0.09 0.04 -0.04 1.41 1.61 1b55B1 MET 163 H 0.13 -0.03 0.16 -0.55 8.47 8.18 1b55B1 MET 163 HA 0.05 0.13 0.50 -0.75 4.52 4.45 1b55B1 MET 163 HB2 0.06 -0.06 0.15 -0.04 2.15 2.25 1b55B1 MET 163 HB3 0.03 -0.01 -0.10 -0.04 2.03 1.91 1b55B1 MET 163 HG2 -0.01 0.00 0.06 -0.04 2.63 2.64 1b55B1 MET 163 HG3 0.02 0.05 0.06 -0.04 2.56 2.66 1b55B1 MET 163 HE3 -0.00 0.00 -0.01 -0.04 2.10 2.05 1b55B1 GLY 164 H -0.20 0.19 0.02 -0.55 8.43 7.89 1b55B1 GLY 164 HA2 -2.41 0.01 -0.07 -0.51 4.01 1.02 1b55B1 GLY 164 HA3 -0.55 0.06 -0.30 -0.51 4.01 2.71 1b55B1 CYS 165 H 0.13 0.12 -0.01 -0.55 8.50 8.18 1b55B1 CYS 165 HA -0.03 0.05 0.46 -0.75 4.58 4.30 1b55B1 CYS 165 HB2 0.02 -0.03 0.06 -0.04 2.97 2.97 1b55B1 CYS 165 HB3 0.11 -0.06 0.07 -0.04 2.97 3.04 1b55B1 GLN 166 H -0.11 0.93 0.41 -0.55 8.47 9.15 1b55B1 GLN 166 HA -0.03 -0.03 0.32 -0.75 4.36 3.86 1b55B1 GLN 166 HB2 -0.20 0.40 0.39 -0.04 2.15 2.69 1b55B1 GLN 166 HB3 -0.41 0.00 -0.19 -0.04 2.02 1.38 1b55B1 GLN 166 HG2 0.07 -0.03 0.04 -0.04 2.40 2.43 1b55B1 GLN 166 HG3 0.13 0.01 0.23 -0.04 2.39 2.73 1b55B1 GLN 166 HE21 0.01 -0.05 0.06 -0.04 6.97 6.96 1b55B1 GLN 166 HE22 0.05 0.11 0.15 -0.04 7.69 7.95 1b55B1 ILE 167 H 0.08 0.39 0.30 -0.55 8.25 8.47 1b55B1 ILE 167 HA 0.10 0.17 1.11 -0.75 4.18 4.80 1b55B1 ILE 167 HB 0.03 -0.11 0.05 -0.04 1.89 1.82 1b55B1 ILE 167 HG12 0.01 -0.01 -0.04 -0.04 1.49 1.41 1b55B1 ILE 167 HG13 0.01 0.09 -0.10 -0.04 1.21 1.17 1b55B1 ILE 167 HG23 0.02 0.10 -0.15 -0.04 0.93 0.85 1b55B1 ILE 167 HD13 0.00 -0.06 -0.10 -0.04 0.88 0.69 1b55B1 LEU 168 H 0.03 0.50 0.07 -0.55 8.37 8.41 1b55B1 LEU 168 HA 0.00 0.10 0.78 -0.75 4.35 4.48 1b55B1 LEU 168 HB2 -0.38 -0.04 -0.07 -0.04 1.64 1.11 1b55B1 LEU 168 HB3 -0.17 0.08 0.00 -0.04 1.64 1.51 1b55B1 LEU 168 HG -0.10 -0.03 0.04 -0.04 1.64 1.51 1b55B1 LEU 168 HD13 -0.30 0.02 -0.07 -0.04 0.93 0.54 1b55B1 LEU 168 HD23 -0.28 0.00 -0.07 -0.04 0.89 0.51 1b55B1 GLU 169 H -0.01 0.09 0.03 -0.55 8.60 8.16 1b55B1 GLU 169 HA -0.02 0.37 1.27 -0.75 4.29 5.16 1b55B1 GLU 169 HB2 -0.00 0.03 0.03 -0.04 2.09 2.11 1b55B1 GLU 169 HB3 -0.00 -0.03 0.12 -0.04 1.99 2.04 1b55B1 GLU 169 HG2 -0.01 0.12 -0.96 -0.04 2.34 1.44 1b55B1 GLU 169 HG3 -0.01 0.01 -0.10 -0.04 2.34 2.21 1b55B1 ASN 170 H -0.02 0.20 0.04 -0.55 8.53 8.20 1b55B1 ASN 170 HA -0.03 0.09 0.02 -0.75 4.76 4.08 1b55B1 ASN 170 HB2 -0.02 0.02 0.00 -0.04 2.88 2.85 1b55B1 ASN 170 HB3 -0.02 -0.03 0.09 -0.04 2.79 2.79 1b55B1 ASN 170 HD21 -0.03 -0.06 0.08 -0.04 7.03 6.97 1b55B1 ASN 170 HD22 -0.02 0.19 0.23 -0.04 7.74 8.10