============================================================================= 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. TYR 22 0.840 48.317 29.865 40.994 -99.200 -91.000 PHE 27 1.000 60.010 26.388 31.420 -99.200 -91.000 PHE 46 1.000 64.286 16.064 21.165 -99.200 -91.000 TRP 50 1.040 64.249 10.216 21.155 -99.200 -91.000 TRP6 50 1.020 61.961 10.700 21.486 -99.200 -91.000 TRP 56 1.040 66.951 5.511 30.354 -99.200 -91.000 TRP6 56 1.020 65.942 7.488 31.163 -99.200 -91.000 HIS 64 0.900 47.225 16.428 29.753 -99.200 -91.000 PHE 72 1.000 52.278 2.804 21.327 -99.200 -91.000 HIS 81 0.900 68.033 15.787 14.703 -99.200 -91.000 HIS 83 0.900 64.611 16.704 3.793 -99.200 -91.000 TYR 85 0.840 59.301 18.417 11.128 -99.200 -91.000 PHE 86 1.000 65.313 12.391 17.001 -99.200 -91.000 HIS 97 0.900 58.026 12.031 10.392 -99.200 -91.000 HIS 105 0.900 62.678 26.667 28.648 -99.200 -91.000 PHE 108 1.000 65.786 14.751 32.740 -99.200 -91.000 PHE 113 1.000 48.034 11.986 38.234 -99.200 -91.000 PHE 121 1.000 61.652 15.383 25.857 -99.200 -91.000 PHE 122 1.000 57.832 21.898 29.989 -99.200 -91.000 PHE 129 1.000 58.048 14.772 22.822 -99.200 -91.000 PHE 132 1.000 54.127 10.848 33.155 -99.200 -91.000 HIS 138 0.900 58.357 -5.631 45.347 -99.200 -91.000 PHE 149 1.000 63.538 11.168 35.809 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2ph0B1 THR 2 HA 0.02 -0.01 0.04 -0.75 4.39 3.68 2ph0B1 THR 4 HA 0.11 0.02 0.05 -0.75 4.39 3.82 2ph0B1 THR 4 HB -0.03 -0.07 0.11 -0.04 4.32 4.28 2ph0B1 THR 4 HG23 0.02 0.05 0.20 -0.04 1.22 1.45 2ph0B1 LEU 5 H -0.27 0.17 0.09 -0.55 8.37 7.81 2ph0B1 LEU 5 HA -0.86 0.08 0.38 -0.75 4.35 3.19 2ph0B1 LEU 5 HB2 -0.94 0.05 0.09 -0.04 1.64 0.79 2ph0B1 LEU 5 HB3 -0.33 -0.04 0.09 -0.04 1.64 1.32 2ph0B1 LEU 5 HG -0.27 0.06 -0.23 -0.04 1.64 1.17 2ph0B1 LEU 5 HD13 -0.44 -0.01 -0.05 -0.04 0.93 0.39 2ph0B1 LEU 5 HD23 -0.21 0.00 -0.17 -0.04 0.89 0.48 2ph0B1 ASN 6 H -0.14 0.06 -0.18 -0.55 8.53 7.72 2ph0B1 ASN 6 HA -0.10 0.20 0.41 -0.75 4.76 4.51 2ph0B1 ASN 6 HB2 -0.08 -0.04 0.09 -0.04 2.88 2.81 2ph0B1 ASN 6 HB3 -0.05 -0.01 0.00 -0.04 2.79 2.69 2ph0B1 ASN 6 HD21 -0.06 0.06 0.02 -0.04 7.03 7.01 2ph0B1 ASN 6 HD22 -0.09 -0.06 0.05 -0.04 7.74 7.60 2ph0B1 GLU 7 H -0.04 0.12 -0.26 -0.55 8.60 7.88 2ph0B1 GLU 7 HA -0.01 0.03 0.39 -0.75 4.29 3.94 2ph0B1 GLU 7 HB2 0.01 0.26 0.07 -0.04 2.09 2.39 2ph0B1 GLU 7 HB3 0.01 -0.03 -0.02 -0.04 1.99 1.90 2ph0B1 GLU 7 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.25 2ph0B1 GLU 7 HG3 -0.01 -0.12 0.03 -0.04 2.34 2.20 2ph0B1 LEU 8 H -0.02 0.52 -0.19 -0.55 8.37 8.13 2ph0B1 LEU 8 HA 0.03 0.03 0.41 -0.75 4.35 4.07 2ph0B1 LEU 8 HB2 0.13 0.01 0.05 -0.04 1.64 1.79 2ph0B1 LEU 8 HB3 -0.01 0.10 0.14 -0.04 1.64 1.82 2ph0B1 LEU 8 HG 0.05 0.01 -0.34 -0.04 1.64 1.33 2ph0B1 LEU 8 HD13 0.07 -0.02 -0.00 -0.04 0.93 0.94 2ph0B1 LEU 8 HD23 0.22 -0.02 -0.06 -0.04 0.89 0.99 2ph0B1 LEU 9 H -0.05 0.53 -0.11 -0.55 8.37 8.19 2ph0B1 LEU 9 HA -0.00 0.01 0.42 -0.75 4.35 4.03 2ph0B1 LEU 9 HB2 -0.05 0.16 0.09 -0.04 1.64 1.80 2ph0B1 LEU 9 HB3 -0.03 -0.05 0.04 -0.04 1.64 1.56 2ph0B1 LEU 9 HG -0.09 0.16 0.06 -0.04 1.64 1.72 2ph0B1 LEU 9 HD13 -0.09 -0.03 -0.21 -0.04 0.93 0.56 2ph0B1 LEU 9 HD23 -0.01 -0.04 -0.06 -0.04 0.89 0.74 2ph0B1 ALA 10 H -0.02 0.38 -0.33 -0.55 8.40 7.88 2ph0B1 ALA 10 HA -0.01 0.03 0.51 -0.75 4.34 4.12 2ph0B1 ALA 10 HB3 -0.01 0.02 0.11 -0.04 1.41 1.48 2ph0B1 THR 11 H 0.01 0.42 -0.49 -0.55 8.28 7.67 2ph0B1 THR 11 HA 0.01 0.05 0.58 -0.75 4.39 4.28 2ph0B1 THR 11 HB 0.02 -0.09 0.11 -0.04 4.32 4.31 2ph0B1 THR 11 HG23 0.01 0.05 0.03 -0.04 1.22 1.28 2ph0B1 ASN 12 H 0.01 0.30 -0.60 -0.55 8.53 7.70 2ph0B1 ASN 12 HA 0.02 0.12 0.36 -0.75 4.76 4.51 2ph0B1 ASN 12 HB2 0.02 0.08 -0.01 -0.04 2.88 2.93 2ph0B1 ASN 12 HB3 0.03 -0.07 0.10 -0.04 2.79 2.81 2ph0B1 ASN 12 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 2ph0B1 ASN 12 HD22 0.01 -0.03 -0.13 -0.04 7.74 7.56 2ph0B1 PRO 13 HA 0.04 0.04 0.45 -0.51 4.44 4.46 2ph0B1 PRO 13 HB2 0.06 -0.15 -0.05 -0.04 2.28 2.11 2ph0B1 PRO 13 HB3 0.05 0.05 0.00 -0.04 2.02 2.08 2ph0B1 PRO 13 HG2 0.06 0.01 -0.02 -0.04 2.03 2.04 2ph0B1 PRO 13 HG3 0.05 -0.01 -0.09 -0.04 2.03 1.93 2ph0B1 PRO 13 HD2 0.03 0.14 0.22 -0.04 3.68 4.03 2ph0B1 PRO 13 HD3 0.03 0.34 0.05 -0.04 3.65 4.03 2ph0B1 ASP 14 H 0.04 0.06 0.12 -0.55 8.40 8.08 2ph0B1 ASP 14 HA 0.11 0.46 0.95 -0.75 4.63 5.40 2ph0B1 ASP 14 HB2 -0.02 -0.09 0.13 -0.04 2.71 2.69 2ph0B1 ASP 14 HB3 0.03 0.08 -0.05 -0.04 2.70 2.71 2ph0B1 GLY 15 H 0.10 0.01 -0.24 -0.55 8.43 7.76 2ph0B1 GLY 15 HA2 0.16 0.16 0.67 -0.51 4.01 4.48 2ph0B1 GLY 15 HA3 0.13 -0.03 0.30 -0.51 4.01 3.89 2ph0B1 THR 16 H 0.21 0.07 0.11 -0.55 8.28 8.13 2ph0B1 THR 16 HA 0.09 0.25 0.57 -0.75 4.39 4.55 2ph0B1 THR 16 HB 0.02 -0.08 0.08 -0.04 4.32 4.30 2ph0B1 THR 16 HG23 0.19 0.05 0.01 -0.04 1.22 1.43 2ph0B1 LEU 17 H 0.02 0.25 0.11 -0.55 8.37 8.20 2ph0B1 LEU 17 HA 0.06 0.17 0.38 -0.75 4.35 4.21 2ph0B1 LEU 17 HB2 0.03 -0.03 0.01 -0.04 1.64 1.61 2ph0B1 LEU 17 HB3 0.04 0.02 -0.00 -0.04 1.64 1.65 2ph0B1 LEU 17 HG 0.05 0.03 -0.02 -0.04 1.64 1.66 2ph0B1 LEU 17 HD13 0.05 0.02 -0.10 -0.04 0.93 0.86 2ph0B1 LEU 17 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 2ph0B1 GLU 18 H -0.02 0.07 -0.26 -0.55 8.60 7.84 2ph0B1 GLU 18 HA 0.01 0.09 0.36 -0.75 4.29 4.00 2ph0B1 GLU 18 HB2 -0.06 -0.03 0.00 -0.04 2.09 1.96 2ph0B1 GLU 18 HB3 0.01 0.06 -0.12 -0.04 1.99 1.90 2ph0B1 GLU 18 HG2 -0.37 0.07 -0.09 -0.04 2.34 1.91 2ph0B1 GLU 18 HG3 -0.11 -0.01 -0.00 -0.04 2.34 2.18 2ph0B1 ASP 19 H 0.07 0.16 -0.32 -0.55 8.40 7.76 2ph0B1 ASP 19 HA 0.06 0.08 0.42 -0.75 4.63 4.45 2ph0B1 ASP 19 HB2 0.08 0.12 0.04 -0.04 2.71 2.92 2ph0B1 ASP 19 HB3 0.06 0.05 0.00 -0.04 2.70 2.77 2ph0B1 ILE 20 H 0.08 0.23 -0.41 -0.55 8.25 7.60 2ph0B1 ILE 20 HA 0.14 0.08 0.40 -0.75 4.18 4.05 2ph0B1 ILE 20 HB 0.07 0.10 0.06 -0.04 1.89 2.09 2ph0B1 ILE 20 HG12 0.11 0.00 -0.07 -0.04 1.49 1.48 2ph0B1 ILE 20 HG13 0.09 0.01 -0.06 -0.04 1.21 1.21 2ph0B1 ILE 20 HG23 0.12 0.01 -0.14 -0.04 0.93 0.88 2ph0B1 ILE 20 HD13 0.06 -0.00 -0.14 -0.04 0.88 0.76 2ph0B1 ALA 21 H 0.07 0.42 -0.25 -0.55 8.40 8.09 2ph0B1 ALA 21 HA 0.09 0.03 0.25 -0.75 4.34 3.96 2ph0B1 ALA 21 HB3 0.06 0.07 -0.10 -0.04 1.41 1.40 2ph0B1 GLY 22 H 0.07 0.34 -0.30 -0.55 8.43 7.99 2ph0B1 GLY 22 HA2 0.05 0.04 0.41 -0.51 4.01 3.99 2ph0B1 GLY 22 HA3 0.05 0.03 0.28 -0.51 4.01 3.85 2ph0B1 LYS 23 H 0.06 0.49 -0.20 -0.55 8.42 8.22 2ph0B1 LYS 23 HA -0.06 -0.00 0.38 -0.75 4.32 3.88 2ph0B1 LYS 23 HB2 -0.00 0.02 0.12 -0.04 1.87 1.97 2ph0B1 LYS 23 HB3 0.03 0.11 0.10 -0.04 1.79 1.98 2ph0B1 LYS 23 HG2 -0.44 0.02 -0.09 -0.04 1.46 0.90 2ph0B1 LYS 23 HG3 -0.14 -0.04 0.06 -0.04 1.46 1.31 2ph0B1 LYS 23 HD2 -0.01 -0.04 -0.03 -0.04 1.69 1.58 2ph0B1 LYS 23 HD3 0.02 0.01 -0.05 -0.04 1.68 1.62 2ph0B1 LYS 23 HE2 -0.15 0.01 -0.04 -0.04 2.99 2.78 2ph0B1 LYS 23 HE3 -0.07 -0.02 -0.01 -0.04 2.99 2.84 2ph0B1 TYR 24 H 0.15 0.31 -0.58 -0.55 8.29 7.62 2ph0B1 TYR 24 HA 0.01 0.16 0.81 -0.75 4.56 4.78 2ph0B1 TYR 24 HB2 0.00 0.09 0.02 -0.04 3.06 3.14 2ph0B1 TYR 24 HB3 -0.00 -0.07 0.09 -0.04 2.98 2.95 2ph0B1 TYR 24 HD2 0.00 0.13 -0.02 -0.04 7.15 7.22 2ph0B1 TYR 24 HE2 0.00 -0.01 -0.09 -0.04 6.85 6.70 2ph0B1 ASN 25 H 0.04 0.41 -0.37 -0.55 8.53 8.07 2ph0B1 ASN 25 HA 0.04 -0.01 0.36 -0.75 4.76 4.40 2ph0B1 ASN 25 HB2 0.03 0.07 -0.22 -0.04 2.88 2.72 2ph0B1 ASN 25 HB3 0.03 -0.09 0.21 -0.04 2.79 2.90 2ph0B1 ASN 25 HD21 -0.02 -0.04 -0.03 -0.04 7.03 6.90 2ph0B1 ASN 25 HD22 -0.01 0.01 -0.18 -0.04 7.74 7.52 2ph0B1 THR 26 H 0.08 0.61 -0.05 -0.55 8.28 8.37 2ph0B1 THR 26 HA 0.05 0.14 0.78 -0.75 4.39 4.60 2ph0B1 THR 26 HB 0.06 0.19 -0.17 -0.04 4.32 4.35 2ph0B1 THR 26 HG23 0.05 0.04 -0.18 -0.04 1.22 1.08 2ph0B1 SER 27 H 0.04 0.10 0.14 -0.55 8.46 8.19 2ph0B1 SER 27 HA 0.07 0.17 0.56 -0.75 4.49 4.54 2ph0B1 SER 27 HB2 0.11 0.02 0.16 -0.04 3.95 4.20 2ph0B1 SER 27 HB3 0.07 0.16 0.15 -0.04 3.93 4.27 2ph0B1 LEU 28 H 0.13 0.23 0.19 -0.55 8.37 8.36 2ph0B1 LEU 28 HA 0.08 0.10 0.43 -0.75 4.35 4.21 2ph0B1 LEU 28 HB2 0.15 -0.03 0.20 -0.04 1.64 1.92 2ph0B1 LEU 28 HB3 0.38 0.12 0.07 -0.04 1.64 2.17 2ph0B1 LEU 28 HG 0.06 -0.05 -0.07 -0.04 1.64 1.55 2ph0B1 LEU 28 HD13 0.09 0.00 -0.05 -0.04 0.93 0.93 2ph0B1 LEU 28 HD23 0.18 0.00 -0.09 -0.04 0.89 0.94 2ph0B1 PHE 29 H 0.17 0.47 0.05 -0.55 8.34 8.48 2ph0B1 PHE 29 HA -0.72 0.08 0.31 -0.75 4.62 3.53 2ph0B1 PHE 29 HB2 -0.56 0.01 0.04 -0.04 3.15 2.59 2ph0B1 PHE 29 HB3 -0.24 -0.03 0.04 -0.04 3.06 2.79 2ph0B1 PHE 29 HD2 -1.07 -0.00 -0.15 -0.04 7.28 6.02 2ph0B1 PHE 29 HE2 -0.47 0.03 -0.10 -0.04 7.38 6.80 2ph0B1 PHE 29 HZ -0.64 0.05 -0.05 -0.04 7.32 6.63 2ph0B1 ALA 30 H -0.03 0.05 -0.41 -0.55 8.40 7.46 2ph0B1 ALA 30 HA -0.28 0.07 0.32 -0.75 4.34 3.71 2ph0B1 ALA 30 HB3 -0.05 0.05 0.03 -0.04 1.41 1.40 2ph0B1 VAL 31 H -0.09 0.29 -0.33 -0.55 8.24 7.56 2ph0B1 VAL 31 HA -0.13 0.06 0.31 -0.75 4.13 3.61 2ph0B1 VAL 31 HB -0.02 0.08 0.08 -0.04 2.12 2.22 2ph0B1 VAL 31 HG13 -0.03 -0.00 -0.15 -0.04 0.97 0.75 2ph0B1 VAL 31 HG23 -0.00 0.04 -0.11 -0.04 0.95 0.84 2ph0B1 VAL 32 H -0.17 0.48 -0.14 -0.55 8.24 7.86 2ph0B1 VAL 32 HA -0.08 0.05 0.32 -0.75 4.13 3.67 2ph0B1 VAL 32 HB -0.33 0.02 0.05 -0.04 2.12 1.82 2ph0B1 VAL 32 HG13 0.02 0.00 -0.21 -0.04 0.97 0.73 2ph0B1 VAL 32 HG23 0.21 0.02 -0.07 -0.04 0.95 1.07 2ph0B1 GLU 33 H -0.62 0.61 -0.25 -0.55 8.60 7.79 2ph0B1 GLU 33 HA -0.40 0.01 0.33 -0.75 4.29 3.48 2ph0B1 GLU 33 HB2 -1.35 -0.04 0.04 -0.04 2.09 0.70 2ph0B1 GLU 33 HB3 -0.54 0.12 0.06 -0.04 1.99 1.58 2ph0B1 GLU 33 HG2 -0.25 0.02 -0.12 -0.04 2.34 1.95 2ph0B1 GLU 33 HG3 -0.31 -0.03 0.04 -0.04 2.34 2.01 2ph0B1 ALA 34 H -0.22 0.28 -0.66 -0.55 8.40 7.24 2ph0B1 ALA 34 HA -0.13 0.09 0.67 -0.75 4.34 4.21 2ph0B1 ALA 34 HB3 -0.15 -0.02 0.01 -0.04 1.41 1.21 2ph0B1 LEU 35 H -0.11 0.34 -0.35 -0.55 8.37 7.69 2ph0B1 LEU 35 HA -0.05 0.02 0.39 -0.75 4.35 3.96 2ph0B1 LEU 35 HB2 -0.04 0.12 0.01 -0.04 1.64 1.69 2ph0B1 LEU 35 HB3 -0.01 0.03 -0.04 -0.04 1.64 1.58 2ph0B1 LEU 35 HG -0.05 0.05 -0.01 -0.04 1.64 1.59 2ph0B1 LEU 35 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 2ph0B1 LEU 35 HD23 0.00 -0.02 -0.02 -0.04 0.89 0.82 2ph0B1 PRO 36 HA -0.02 0.05 0.49 -0.51 4.44 4.45 2ph0B1 PRO 36 HB2 0.00 -0.06 0.10 -0.04 2.28 2.27 2ph0B1 PRO 36 HB3 -0.01 0.00 0.13 -0.04 2.02 2.10 2ph0B1 PRO 36 HG2 -0.00 0.12 0.06 -0.04 2.03 2.17 2ph0B1 PRO 36 HG3 -0.02 0.05 0.03 -0.04 2.03 2.06 2ph0B1 PRO 36 HD2 -0.00 0.09 0.18 -0.04 3.68 3.90 2ph0B1 PRO 36 HD3 -0.02 0.15 0.12 -0.04 3.65 3.86 2ph0B1 THR 37 H -0.01 0.13 0.21 -0.55 8.28 8.06 2ph0B1 THR 37 HA -0.00 0.30 0.45 -0.75 4.39 4.39 2ph0B1 THR 37 HB -0.00 0.05 0.16 -0.04 4.32 4.48 2ph0B1 THR 37 HG23 -0.02 0.01 0.11 -0.04 1.22 1.29 2ph0B1 ALA 38 H 0.00 0.02 -0.36 -0.55 8.40 7.51 2ph0B1 ALA 38 HA 0.01 0.08 0.43 -0.75 4.34 4.11 2ph0B1 ALA 38 HB3 0.01 -0.00 0.05 -0.04 1.41 1.42 2ph0B1 GLN 39 H 0.02 0.48 -0.41 -0.55 8.47 8.01 2ph0B1 GLN 39 HA 0.05 0.22 1.01 -0.75 4.36 4.89 2ph0B1 GLN 39 HB2 0.02 0.08 0.06 -0.04 2.15 2.27 2ph0B1 GLN 39 HB3 0.04 -0.05 0.12 -0.04 2.02 2.09 2ph0B1 GLN 39 HG2 0.03 0.16 0.11 -0.04 2.40 2.66 2ph0B1 GLN 39 HG3 0.02 -0.16 -0.22 -0.04 2.39 1.99 2ph0B1 GLN 39 HE21 0.01 0.06 0.06 -0.04 6.97 7.06 2ph0B1 GLN 39 HE22 0.01 -0.07 -0.00 -0.04 7.69 7.60 2ph0B1 CYS 40 H 0.03 0.22 -0.10 -0.55 8.50 8.11 2ph0B1 CYS 40 HA 0.10 0.35 0.92 -0.75 4.58 5.20 2ph0B1 CYS 40 HB2 0.03 -0.02 -0.30 -0.04 2.97 2.64 2ph0B1 CYS 40 HB3 0.00 0.07 -0.14 -0.04 2.97 2.86 2ph0B1 THR 41 H 0.13 0.48 0.30 -0.55 8.28 8.63 2ph0B1 THR 41 HA 0.03 0.15 0.89 -0.75 4.39 4.70 2ph0B1 THR 41 HB 0.03 -0.11 0.16 -0.04 4.32 4.35 2ph0B1 THR 41 HG23 -0.06 0.04 -0.08 -0.04 1.22 1.08 2ph0B1 LEU 42 H 0.04 0.17 0.16 -0.55 8.37 8.20 2ph0B1 LEU 42 HA 0.14 0.25 1.09 -0.75 4.35 5.08 2ph0B1 LEU 42 HB2 0.06 -0.01 0.06 -0.04 1.64 1.71 2ph0B1 LEU 42 HB3 0.14 -0.02 0.07 -0.04 1.64 1.79 2ph0B1 LEU 42 HG 0.01 -0.00 -0.22 -0.04 1.64 1.39 2ph0B1 LEU 42 HD13 -0.09 0.01 -0.03 -0.04 0.93 0.77 2ph0B1 LEU 42 HD23 0.05 0.00 -0.18 -0.04 0.89 0.72 2ph0B1 ALA 43 H 0.15 0.58 0.44 -0.55 8.40 9.03 2ph0B1 ALA 43 HA 0.08 0.18 0.75 -0.75 4.34 4.59 2ph0B1 ALA 43 HB3 0.11 0.00 -0.04 -0.04 1.41 1.43 2ph0B1 THR 44 H 0.05 0.16 0.18 -0.55 8.28 8.12 2ph0B1 THR 44 HA 0.03 0.27 0.75 -0.75 4.39 4.69 2ph0B1 THR 44 HB -0.03 -0.02 0.16 -0.04 4.32 4.39 2ph0B1 THR 44 HG23 0.03 0.04 0.07 -0.04 1.22 1.32 2ph0B1 GLY 45 H -0.12 0.57 -0.07 -0.55 8.43 8.26 2ph0B1 GLY 45 HA2 0.07 0.02 -0.00 -0.51 4.01 3.59 2ph0B1 GLY 45 HA3 -0.04 0.38 -0.10 -0.51 4.01 3.74 2ph0B1 ASP 46 H -0.01 0.05 -0.52 -0.55 8.40 7.37 2ph0B1 ASP 46 HA 0.01 0.10 0.38 -0.75 4.63 4.36 2ph0B1 ASP 46 HB2 -0.02 0.00 0.06 -0.04 2.71 2.72 2ph0B1 ASP 46 HB3 0.01 0.03 -0.04 -0.04 2.70 2.66 2ph0B1 ARG 47 H 0.07 0.47 -0.46 -0.55 8.46 7.99 2ph0B1 ARG 47 HA 0.06 0.13 0.67 -0.75 4.34 4.45 2ph0B1 ARG 47 HB2 0.07 0.11 -0.03 -0.04 1.90 2.01 2ph0B1 ARG 47 HB3 0.06 -0.04 0.10 -0.04 1.80 1.88 2ph0B1 ARG 47 HG2 0.04 -0.08 -0.03 -0.04 1.67 1.56 2ph0B1 ARG 47 HG3 0.04 0.10 0.03 -0.04 1.67 1.80 2ph0B1 ARG 47 HD2 0.03 -0.01 -0.17 -0.04 3.22 3.03 2ph0B1 ARG 47 HD3 0.02 0.01 -0.07 -0.04 3.22 3.14 2ph0B1 PHE 48 H 0.22 0.49 -0.42 -0.55 8.34 8.09 2ph0B1 PHE 48 HA 0.18 0.04 0.25 -0.75 4.62 4.34 2ph0B1 PHE 48 HB2 0.07 0.20 0.12 -0.04 3.15 3.50 2ph0B1 PHE 48 HB3 -0.02 -0.03 0.07 -0.04 3.06 3.05 2ph0B1 PHE 48 HD2 0.03 -0.01 -0.18 -0.04 7.28 7.08 2ph0B1 PHE 48 HE2 -0.76 0.01 -0.12 -0.04 7.38 6.47 2ph0B1 PHE 48 HZ -0.58 0.01 -0.12 -0.04 7.32 6.60 2ph0B1 ASP 49 H 0.20 0.20 -0.17 -0.55 8.40 8.07 2ph0B1 ASP 49 HA -0.07 0.05 0.38 -0.75 4.63 4.24 2ph0B1 ASP 49 HB2 0.10 0.03 0.01 -0.04 2.71 2.80 2ph0B1 ASP 49 HB3 0.11 0.03 -0.01 -0.04 2.70 2.79 2ph0B1 GLN 50 H 0.06 0.15 -0.27 -0.55 8.47 7.86 2ph0B1 GLN 50 HA 0.04 0.04 0.39 -0.75 4.36 4.07 2ph0B1 GLN 50 HB2 0.04 -0.05 0.08 -0.04 2.15 2.18 2ph0B1 GLN 50 HB3 0.04 0.16 0.09 -0.04 2.02 2.27 2ph0B1 GLN 50 HG2 0.03 0.02 -0.18 -0.04 2.40 2.22 2ph0B1 GLN 50 HG3 0.03 -0.04 0.00 -0.04 2.39 2.35 2ph0B1 GLN 50 HE21 0.01 0.09 -0.10 -0.04 6.97 6.92 2ph0B1 GLN 50 HE22 0.02 -0.01 -0.11 -0.04 7.69 7.55 2ph0B1 VAL 51 H 0.02 0.53 -0.17 -0.55 8.24 8.07 2ph0B1 VAL 51 HA 0.01 0.05 0.36 -0.75 4.13 3.80 2ph0B1 VAL 51 HB 0.02 0.06 0.05 -0.04 2.12 2.21 2ph0B1 VAL 51 HG13 -0.04 -0.01 -0.23 -0.04 0.97 0.65 2ph0B1 VAL 51 HG23 0.12 0.03 -0.11 -0.04 0.95 0.95 2ph0B1 TRP 52 H -0.09 0.72 -0.02 -0.55 7.97 8.04 2ph0B1 TRP 52 HA -0.25 0.01 0.33 -0.75 4.62 3.96 2ph0B1 TRP 52 HB2 -0.94 0.02 0.03 -0.04 3.23 2.30 2ph0B1 TRP 52 HB3 -0.46 -0.01 0.06 -0.04 3.23 2.78 2ph0B1 TRP 52 HD1 0.10 -0.04 -0.36 -0.04 7.22 6.89 2ph0B1 TRP 52 HE1 0.08 0.59 -0.03 -0.04 10.20 10.79 2ph0B1 TRP 52 HE3 -0.59 -0.00 -0.10 -0.04 7.59 6.86 2ph0B1 TRP 52 HZ2 -0.07 0.05 -0.13 -0.04 7.44 7.24 2ph0B1 TRP 52 HZ3 -0.53 0.00 -0.11 -0.04 7.13 6.45 2ph0B1 TRP 52 HH2 -0.34 -0.02 -0.13 -0.04 7.19 6.66 2ph0B1 ASP 53 H 0.09 0.58 -0.14 -0.55 8.40 8.38 2ph0B1 ASP 53 HA 0.13 -0.01 0.34 -0.75 4.63 4.33 2ph0B1 ASP 53 HB2 0.05 0.13 0.12 -0.04 2.71 2.97 2ph0B1 ASP 53 HB3 0.06 -0.04 -0.03 -0.04 2.70 2.64 2ph0B1 THR 54 H -0.11 0.42 -0.35 -0.55 8.28 7.70 2ph0B1 THR 54 HA -0.08 0.02 0.38 -0.75 4.39 3.95 2ph0B1 THR 54 HB -0.18 0.10 0.13 -0.04 4.32 4.33 2ph0B1 THR 54 HG23 0.22 -0.03 -0.11 -0.04 1.22 1.25 2ph0B1 ILE 55 H -0.65 0.58 -0.04 -0.55 8.25 7.59 2ph0B1 ILE 55 HA -2.65 -0.00 0.34 -0.75 4.18 1.11 2ph0B1 ILE 55 HB -0.80 0.09 0.06 -0.04 1.89 1.21 2ph0B1 ILE 55 HG12 -1.53 -0.05 -0.02 -0.04 1.49 -0.16 2ph0B1 ILE 55 HG13 -0.76 0.23 0.08 -0.04 1.21 0.72 2ph0B1 ILE 55 HG23 -0.47 -0.03 -0.06 -0.04 0.93 0.33 2ph0B1 ILE 55 HD13 -0.21 -0.03 -0.11 -0.04 0.88 0.49 2ph0B1 ALA 56 H -0.49 0.48 -0.50 -0.55 8.40 7.35 2ph0B1 ALA 56 HA -0.29 -0.04 0.33 -0.75 4.34 3.59 2ph0B1 ALA 56 HB3 -0.14 0.05 -0.00 -0.04 1.41 1.28 2ph0B1 THR 57 H -0.29 0.52 -0.77 -0.55 8.28 7.18 2ph0B1 THR 57 HA 0.03 0.13 0.94 -0.75 4.39 4.73 2ph0B1 THR 57 HB 0.10 -0.11 0.16 -0.04 4.32 4.42 2ph0B1 THR 57 HG23 0.00 0.04 -0.05 -0.04 1.22 1.17 2ph0B1 TRP 58 H 0.01 0.66 0.02 -0.55 7.97 8.11 2ph0B1 TRP 58 HA 0.01 0.10 0.64 -0.75 4.62 4.61 2ph0B1 TRP 58 HB2 -0.01 0.17 0.10 -0.04 3.23 3.45 2ph0B1 TRP 58 HB3 0.02 -0.13 0.12 -0.04 3.23 3.20 2ph0B1 TRP 58 HD1 0.02 0.00 -0.35 -0.04 7.22 6.84 2ph0B1 TRP 58 HE1 0.03 -0.02 -0.17 -0.04 10.20 10.00 2ph0B1 TRP 58 HE3 0.08 -0.00 -0.04 -0.04 7.59 7.58 2ph0B1 TRP 58 HZ2 0.06 0.06 -0.23 -0.04 7.44 7.29 2ph0B1 TRP 58 HZ3 0.29 -0.01 -0.09 -0.04 7.13 7.28 2ph0B1 TRP 58 HH2 0.17 0.02 -0.07 -0.04 7.19 7.26 2ph0B1 GLY 59 H 0.11 0.11 -0.31 -0.55 8.43 7.80 2ph0B1 GLY 59 HA2 0.07 -0.01 0.26 -0.51 4.01 3.82 2ph0B1 GLY 59 HA3 0.09 0.11 0.65 -0.51 4.01 4.34 2ph0B1 GLU 60 H 0.05 0.07 0.10 -0.55 8.60 8.27 2ph0B1 GLU 60 HA 0.04 0.03 0.05 -0.75 4.29 3.66 2ph0B1 GLU 60 HB2 0.02 -0.05 0.04 -0.04 2.09 2.06 2ph0B1 GLU 60 HB3 0.03 -0.02 0.10 -0.04 1.99 2.06 2ph0B1 GLU 60 HG2 0.01 0.03 -0.30 -0.04 2.34 2.05 2ph0B1 GLU 60 HG3 0.01 -0.03 -0.15 -0.04 2.34 2.13 2ph0B1 VAL 61 H 0.05 0.59 0.29 -0.55 8.24 8.62 2ph0B1 VAL 61 HA 0.10 0.13 0.81 -0.75 4.13 4.42 2ph0B1 VAL 61 HB 0.12 0.00 0.09 -0.04 2.12 2.30 2ph0B1 VAL 61 HG13 0.19 0.02 -0.22 -0.04 0.97 0.92 2ph0B1 VAL 61 HG23 -0.01 -0.01 -0.04 -0.04 0.95 0.85 2ph0B1 THR 62 H 0.15 0.52 0.27 -0.55 8.28 8.67 2ph0B1 THR 62 HA 0.08 0.29 1.06 -0.75 4.39 5.06 2ph0B1 THR 62 HB 0.15 -0.01 0.14 -0.04 4.32 4.56 2ph0B1 THR 62 HG23 0.06 -0.02 -0.27 -0.04 1.22 0.94 2ph0B1 LEU 63 H 0.15 0.64 0.33 -0.55 8.37 8.94 2ph0B1 LEU 63 HA 0.17 0.28 1.00 -0.75 4.35 5.04 2ph0B1 LEU 63 HB2 0.05 -0.01 0.06 -0.04 1.64 1.70 2ph0B1 LEU 63 HB3 0.12 -0.03 0.15 -0.04 1.64 1.85 2ph0B1 LEU 63 HG 0.13 0.10 0.06 -0.04 1.64 1.89 2ph0B1 LEU 63 HD13 -0.10 -0.01 -0.08 -0.04 0.93 0.70 2ph0B1 LEU 63 HD23 0.05 -0.01 -0.31 -0.04 0.89 0.57 2ph0B1 ILE 64 H 0.25 0.65 0.44 -0.55 8.25 9.04 2ph0B1 ILE 64 HA 0.15 0.40 1.25 -0.75 4.18 5.23 2ph0B1 ILE 64 HB 0.30 -0.05 0.03 -0.04 1.89 2.12 2ph0B1 ILE 64 HG12 0.08 -0.01 -0.15 -0.04 1.49 1.36 2ph0B1 ILE 64 HG13 0.19 -0.01 -0.57 -0.04 1.21 0.78 2ph0B1 ILE 64 HG23 0.14 -0.02 -0.34 -0.04 0.93 0.67 2ph0B1 ILE 64 HD13 -0.12 -0.01 -0.14 -0.04 0.88 0.57 2ph0B1 SER 65 H 0.12 0.68 0.38 -0.55 8.46 9.10 2ph0B1 SER 65 HA 0.19 0.15 0.90 -0.75 4.49 4.98 2ph0B1 SER 65 HB2 0.11 0.03 0.09 -0.04 3.95 4.14 2ph0B1 SER 65 HB3 0.08 -0.09 0.24 -0.04 3.93 4.12 2ph0B1 HIS 66 H 0.20 0.27 0.10 -0.55 8.41 8.44 2ph0B1 HIS 66 HA 0.06 0.20 1.17 -0.75 4.63 5.31 2ph0B1 HIS 66 HB2 0.08 0.00 -0.18 -0.04 3.26 3.12 2ph0B1 HIS 66 HB3 0.07 -0.02 0.09 -0.04 3.20 3.30 2ph0B1 HIS 66 HD2 0.01 0.02 -0.08 -0.04 6.97 6.88 2ph0B1 HIS 66 HE1 0.05 -0.02 -0.19 -0.04 7.75 7.55 2ph0B1 THR 67 H 0.03 0.59 0.21 -0.55 8.28 8.57 2ph0B1 THR 67 HA 0.19 0.19 0.85 -0.75 4.39 4.87 2ph0B1 THR 67 HB 0.08 -0.07 0.18 -0.04 4.32 4.48 2ph0B1 THR 67 HG23 0.09 0.05 -0.17 -0.04 1.22 1.15 2ph0B1 ALA 68 H 0.09 0.15 0.15 -0.55 8.40 8.24 2ph0B1 ALA 68 HA 0.09 0.12 0.42 -0.75 4.34 4.21 2ph0B1 ALA 68 HB3 0.06 0.01 0.09 -0.04 1.41 1.53 2ph0B1 ASP 69 H 0.04 0.00 -0.12 -0.55 8.40 7.78 2ph0B1 ASP 69 HA 0.02 0.22 0.68 -0.75 4.63 4.79 2ph0B1 ASP 69 HB2 0.03 -0.01 0.00 -0.04 2.71 2.69 2ph0B1 ASP 69 HB3 0.02 0.04 0.07 -0.04 2.70 2.79 2ph0B1 ALA 70 H 0.01 0.08 -0.31 -0.55 8.40 7.62 2ph0B1 ALA 70 HA -0.02 0.12 0.49 -0.75 4.34 4.17 2ph0B1 ALA 70 HB3 0.01 0.04 -0.14 -0.04 1.41 1.28 2ph0B1 ILE 71 H -0.05 0.25 0.11 -0.55 8.25 8.01 2ph0B1 ILE 71 HA -0.11 0.29 1.09 -0.75 4.18 4.70 2ph0B1 ILE 71 HB -0.11 -0.01 0.17 -0.04 1.89 1.90 2ph0B1 ILE 71 HG12 -0.95 -0.03 0.00 -0.04 1.49 0.48 2ph0B1 ILE 71 HG13 -0.29 -0.03 -0.19 -0.04 1.21 0.67 2ph0B1 ILE 71 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.66 2ph0B1 ILE 71 HD13 -0.26 -0.00 -0.04 -0.04 0.88 0.54 2ph0B1 LEU 72 H 0.03 0.65 0.31 -0.55 8.37 8.82 2ph0B1 LEU 72 HA 0.04 0.15 0.97 -0.75 4.35 4.76 2ph0B1 LEU 72 HB2 0.06 -0.06 0.16 -0.04 1.64 1.76 2ph0B1 LEU 72 HB3 0.06 0.05 0.03 -0.04 1.64 1.74 2ph0B1 LEU 72 HG 0.03 -0.06 -0.32 -0.04 1.64 1.24 2ph0B1 LEU 72 HD13 0.03 -0.00 -0.05 -0.04 0.93 0.87 2ph0B1 LEU 72 HD23 0.03 0.06 -0.08 -0.04 0.89 0.85 2ph0B1 GLU 73 H 0.06 0.22 0.20 -0.55 8.60 8.53 2ph0B1 GLU 73 HA 0.10 0.31 1.11 -0.75 4.29 5.07 2ph0B1 GLU 73 HB2 0.02 -0.01 0.05 -0.04 2.09 2.10 2ph0B1 GLU 73 HB3 0.02 0.02 -0.06 -0.04 1.99 1.93 2ph0B1 GLU 73 HG2 0.01 0.03 -0.23 -0.04 2.34 2.11 2ph0B1 GLU 73 HG3 0.01 -0.08 -0.39 -0.04 2.34 1.84 2ph0B1 PHE 74 H 0.18 0.64 0.27 -0.55 8.34 8.87 2ph0B1 PHE 74 HA 0.01 0.12 0.94 -0.75 4.62 4.95 2ph0B1 PHE 74 HB2 0.02 -0.01 -0.21 -0.04 3.15 2.91 2ph0B1 PHE 74 HB3 0.02 -0.04 0.08 -0.04 3.06 3.08 2ph0B1 PHE 74 HD2 0.01 -0.03 -0.20 -0.04 7.28 7.02 2ph0B1 PHE 74 HE2 0.00 -0.01 -0.10 -0.04 7.38 7.23 2ph0B1 PHE 74 HZ 0.00 0.03 0.06 -0.04 7.32 7.37 2ph0B1 LYS 75 H -0.50 0.17 0.15 -0.55 8.42 7.68 2ph0B1 LYS 75 HA -0.03 0.33 0.99 -0.75 4.32 4.86 2ph0B1 LYS 75 HB2 -0.22 -0.03 0.19 -0.04 1.87 1.77 2ph0B1 LYS 75 HB3 -0.09 0.01 -0.02 -0.04 1.79 1.65 2ph0B1 LYS 75 HG2 -0.03 0.02 -0.11 -0.04 1.46 1.29 2ph0B1 LYS 75 HG3 -0.09 -0.03 -0.04 -0.04 1.46 1.27 2ph0B1 LYS 75 HD2 -0.03 0.00 -0.06 -0.04 1.69 1.56 2ph0B1 LYS 75 HD3 -0.06 -0.02 -0.02 -0.04 1.68 1.54 2ph0B1 LYS 75 HE2 -0.02 0.01 -0.13 -0.04 2.99 2.81 2ph0B1 LYS 75 HE3 0.01 0.03 -0.20 -0.04 2.99 2.78 2ph0B1 SER 76 H 0.05 0.74 0.44 -0.55 8.46 9.14 2ph0B1 SER 76 HA 0.02 0.01 0.43 -0.75 4.49 4.19 2ph0B1 SER 76 HB2 0.16 -0.10 0.16 -0.04 3.95 4.13 2ph0B1 SER 76 HB3 0.21 0.24 -0.02 -0.04 3.93 4.31 2ph0B1 GLU 77 H 0.05 0.11 0.12 -0.55 8.60 8.33 2ph0B1 GLU 77 HA 0.02 0.25 0.34 -0.75 4.29 4.14 2ph0B1 GLU 77 HB2 0.03 -0.08 -0.01 -0.04 2.09 1.98 2ph0B1 GLU 77 HB3 0.03 -0.06 0.05 -0.04 1.99 1.97 2ph0B1 GLU 77 HG2 -0.00 0.21 -0.17 -0.04 2.34 2.33 2ph0B1 GLU 77 HG3 0.02 -0.02 -0.05 -0.04 2.34 2.24 2ph0B1 LEU 78 H -0.10 0.21 0.09 -0.55 8.37 8.03 2ph0B1 LEU 78 HA -0.09 0.06 0.36 -0.75 4.35 3.93 2ph0B1 LEU 78 HB2 -0.36 0.01 -0.00 -0.04 1.64 1.25 2ph0B1 LEU 78 HB3 -0.48 -0.01 -0.08 -0.04 1.64 1.02 2ph0B1 LEU 78 HG -1.02 0.11 -0.13 -0.04 1.64 0.56 2ph0B1 LEU 78 HD13 -0.37 -0.01 -0.08 -0.04 0.93 0.43 2ph0B1 LEU 78 HD23 -1.64 0.00 -0.11 -0.04 0.89 -0.90 2ph0B1 PRO 79 HA 0.06 0.06 0.54 -0.51 4.44 4.58 2ph0B1 PRO 79 HB2 0.03 0.00 -0.25 -0.04 2.28 2.02 2ph0B1 PRO 79 HB3 0.03 -0.12 0.08 -0.04 2.02 1.97 2ph0B1 PRO 79 HG2 0.23 -0.02 -0.07 -0.04 2.03 2.13 2ph0B1 PRO 79 HG3 0.04 0.13 -0.10 -0.04 2.03 2.06 2ph0B1 PRO 79 HD2 0.11 0.03 0.12 -0.04 3.68 3.89 2ph0B1 PRO 79 HD3 0.05 0.19 0.16 -0.04 3.65 4.01 2ph0B1 THR 80 H 0.07 0.10 0.16 -0.55 8.28 8.06 2ph0B1 THR 80 HA 0.36 0.13 0.50 -0.75 4.39 4.63 2ph0B1 THR 80 HB 0.10 -0.01 0.11 -0.04 4.32 4.47 2ph0B1 THR 80 HG23 0.08 0.03 0.04 -0.04 1.22 1.32 2ph0B1 GLY 81 H 0.09 0.20 0.14 -0.55 8.43 8.32 2ph0B1 GLY 81 HA2 -0.37 0.17 0.79 -0.51 4.01 4.09 2ph0B1 GLY 81 HA3 -1.19 0.01 0.10 -0.51 4.01 2.42 2ph0B1 THR 82 H -0.48 0.62 0.31 -0.55 8.28 8.19 2ph0B1 THR 82 HA -0.09 0.14 0.92 -0.75 4.39 4.61 2ph0B1 THR 82 HB -0.07 0.03 -0.05 -0.04 4.32 4.18 2ph0B1 THR 82 HG23 -0.12 0.01 -0.03 -0.04 1.22 1.04 2ph0B1 HIS 83 H 0.10 0.15 0.19 -0.55 8.41 8.30 2ph0B1 HIS 83 HA 0.08 0.32 0.93 -0.75 4.63 5.20 2ph0B1 HIS 83 HB2 0.05 0.00 0.13 -0.04 3.26 3.41 2ph0B1 HIS 83 HB3 0.04 -0.06 -0.04 -0.04 3.20 3.10 2ph0B1 HIS 83 HD2 0.13 0.03 0.00 -0.04 6.97 7.09 2ph0B1 HIS 83 HE1 -0.14 0.02 -0.10 -0.04 7.75 7.49 2ph0B1 ARG 84 H 0.12 0.60 0.31 -0.55 8.46 8.93 2ph0B1 ARG 84 HA -0.10 0.02 0.54 -0.75 4.34 4.05 2ph0B1 ARG 84 HB2 -0.09 0.18 -0.11 -0.04 1.90 1.84 2ph0B1 ARG 84 HB3 -0.06 0.01 -0.04 -0.04 1.80 1.67 2ph0B1 ARG 84 HG2 -0.73 -0.01 -0.19 -0.04 1.67 0.71 2ph0B1 ARG 84 HG3 -0.59 -0.05 0.08 -0.04 1.67 1.06 2ph0B1 ARG 84 HD2 -0.08 0.00 -0.05 -0.04 3.22 3.05 2ph0B1 ARG 84 HD3 -0.18 -0.01 -0.02 -0.04 3.22 2.97 2ph0B1 HIS 85 H -0.14 0.19 0.15 -0.55 8.41 8.06 2ph0B1 HIS 85 HA 0.04 0.06 0.35 -0.75 4.63 4.32 2ph0B1 HIS 85 HB2 0.04 0.20 -0.04 -0.04 3.26 3.42 2ph0B1 HIS 85 HB3 0.03 0.02 0.21 -0.04 3.20 3.42 2ph0B1 HIS 85 HD2 0.01 0.01 0.06 -0.04 6.97 7.00 2ph0B1 HIS 85 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.69 2ph0B1 GLY 86 H 0.09 0.04 -0.26 -0.55 8.43 7.75 2ph0B1 GLY 86 HA2 0.00 -0.01 0.29 -0.51 4.01 3.78 2ph0B1 GLY 86 HA3 0.06 0.20 0.69 -0.51 4.01 4.45 2ph0B1 TYR 87 H 0.24 0.37 -0.24 -0.55 8.29 8.11 2ph0B1 TYR 87 HA 0.06 0.11 1.02 -0.75 4.56 4.99 2ph0B1 TYR 87 HB2 0.04 0.12 -0.04 -0.04 3.06 3.14 2ph0B1 TYR 87 HB3 0.06 0.01 -0.22 -0.04 2.98 2.79 2ph0B1 TYR 87 HD2 0.04 0.01 -0.45 -0.04 7.15 6.70 2ph0B1 TYR 87 HE2 -0.00 0.03 -0.09 -0.04 6.85 6.75 2ph0B1 PHE 88 H 0.15 0.80 0.25 -0.55 8.34 9.00 2ph0B1 PHE 88 HA -0.28 0.10 0.59 -0.75 4.62 4.28 2ph0B1 PHE 88 HB2 -0.15 -0.03 -0.01 -0.04 3.15 2.92 2ph0B1 PHE 88 HB3 -0.25 -0.02 0.18 -0.04 3.06 2.93 2ph0B1 PHE 88 HD2 -1.00 -0.05 -0.22 -0.04 7.28 5.96 2ph0B1 PHE 88 HE2 -1.14 0.10 -0.23 -0.04 7.38 6.07 2ph0B1 PHE 88 HZ -0.19 -0.01 -0.11 -0.04 7.32 6.97 2ph0B1 ASN 89 H -0.29 0.85 0.29 -0.55 8.53 8.84 2ph0B1 ASN 89 HA -0.18 0.13 0.93 -0.75 4.76 4.89 2ph0B1 ASN 89 HB2 -0.12 -0.01 0.15 -0.04 2.88 2.86 2ph0B1 ASN 89 HB3 -0.02 0.05 0.04 -0.04 2.79 2.81 2ph0B1 ASN 89 HD21 0.07 0.08 0.03 -0.04 7.03 7.17 2ph0B1 ASN 89 HD22 -0.02 0.02 -0.03 -0.04 7.74 7.68 2ph0B1 LEU 90 H -0.40 0.62 0.35 -0.55 8.37 8.40 2ph0B1 LEU 90 HA -0.37 0.21 0.63 -0.75 4.35 4.06 2ph0B1 LEU 90 HB2 -0.23 -0.22 0.06 -0.04 1.64 1.20 2ph0B1 LEU 90 HB3 -0.10 0.06 -0.11 -0.04 1.64 1.45 2ph0B1 LEU 90 HG -0.34 0.04 -0.23 -0.04 1.64 1.07 2ph0B1 LEU 90 HD13 -0.06 -0.00 -0.34 -0.04 0.93 0.49 2ph0B1 LEU 90 HD23 -0.49 0.03 -0.38 -0.04 0.89 0.01 2ph0B1 ARG 91 H -0.12 0.63 0.14 -0.55 8.46 8.56 2ph0B1 ARG 91 HA -0.09 0.14 0.91 -0.75 4.34 4.54 2ph0B1 ARG 91 HB2 -0.10 -0.01 -0.05 -0.04 1.90 1.71 2ph0B1 ARG 91 HB3 -0.06 -0.00 0.20 -0.04 1.80 1.90 2ph0B1 ARG 91 HG2 -0.04 -0.00 -0.04 -0.04 1.67 1.55 2ph0B1 ARG 91 HG3 -0.05 0.02 0.04 -0.04 1.67 1.63 2ph0B1 ARG 91 HD2 -0.04 -0.01 -0.02 -0.04 3.22 3.11 2ph0B1 ARG 91 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.11 2ph0B1 GLY 92 H -0.08 0.12 -0.01 -0.55 8.43 7.92 2ph0B1 GLY 92 HA2 -0.01 0.09 0.74 -0.51 4.01 4.33 2ph0B1 GLY 92 HA3 -0.03 0.38 0.43 -0.51 4.01 4.27 2ph0B1 LYS 93 H 0.01 0.17 0.19 -0.55 8.42 8.23 2ph0B1 LYS 93 HA -0.00 0.18 0.76 -0.75 4.32 4.51 2ph0B1 ASN 94 H 0.03 0.04 0.08 -0.55 8.53 8.13 2ph0B1 ASN 94 HA 0.06 0.27 0.86 -0.75 4.76 5.20 2ph0B1 ASN 94 HB2 0.09 0.03 0.12 -0.04 2.88 3.07 2ph0B1 ASN 94 HB3 0.11 0.05 0.27 -0.04 2.79 3.17 2ph0B1 ASN 94 HD21 0.03 0.05 -0.04 -0.04 7.03 7.02 2ph0B1 ASN 94 HD22 0.04 0.06 -0.01 -0.04 7.74 7.79 2ph0B1 GLY 95 H 0.02 0.10 -0.11 -0.55 8.43 7.89 2ph0B1 GLY 95 HA2 0.01 0.02 0.26 -0.51 4.01 3.79 2ph0B1 GLY 95 HA3 0.22 0.24 0.72 -0.51 4.01 4.68 2ph0B1 LEU 96 H -0.04 -0.01 -0.27 -0.55 8.37 7.51 2ph0B1 LEU 96 HA -0.46 0.22 0.94 -0.75 4.35 4.30 2ph0B1 LEU 96 HB2 -0.36 0.05 -0.14 -0.04 1.64 1.15 2ph0B1 LEU 96 HB3 -0.01 -0.03 0.02 -0.04 1.64 1.58 2ph0B1 LEU 96 HG -0.05 -0.02 -0.31 -0.04 1.64 1.22 2ph0B1 LEU 96 HD13 -0.21 -0.00 -0.01 -0.04 0.93 0.67 2ph0B1 LEU 96 HD23 0.07 0.02 -0.12 -0.04 0.89 0.82 2ph0B1 SER 97 H -0.20 0.30 0.15 -0.55 8.46 8.17 2ph0B1 SER 97 HA -0.13 0.11 0.55 -0.75 4.49 4.27 2ph0B1 SER 97 HB2 -0.17 0.02 0.16 -0.04 3.95 3.93 2ph0B1 SER 97 HB3 -0.11 0.00 -0.15 -0.04 3.93 3.63 2ph0B1 GLY 98 H -0.34 0.27 0.22 -0.55 8.43 8.03 2ph0B1 GLY 98 HA2 -0.30 0.03 0.31 -0.51 4.01 3.55 2ph0B1 GLY 98 HA3 -0.21 0.22 0.82 -0.51 4.01 4.33 2ph0B1 HIS 99 H -0.05 0.28 0.15 -0.55 8.41 8.24 2ph0B1 HIS 99 HA -0.05 0.28 0.92 -0.75 4.63 5.03 2ph0B1 HIS 99 HB2 -0.04 -0.01 0.06 -0.04 3.26 3.23 2ph0B1 HIS 99 HB3 0.04 0.00 -0.09 -0.04 3.20 3.11 2ph0B1 HIS 99 HD2 -0.10 0.00 -0.06 -0.04 6.97 6.77 2ph0B1 HIS 99 HE1 -0.09 0.03 -0.04 -0.04 7.75 7.60 2ph0B1 ILE 100 H 0.08 0.69 0.24 -0.55 8.25 8.71 2ph0B1 ILE 100 HA 0.06 0.16 0.93 -0.75 4.18 4.57 2ph0B1 ILE 100 HB -0.04 -0.01 0.08 -0.04 1.89 1.87 2ph0B1 ILE 100 HG12 -0.13 0.05 -0.12 -0.04 1.49 1.25 2ph0B1 ILE 100 HG13 -0.17 -0.10 -0.36 -0.04 1.21 0.54 2ph0B1 ILE 100 HG23 -0.08 0.02 -0.17 -0.04 0.93 0.67 2ph0B1 ILE 100 HD13 -0.54 0.02 -0.14 -0.04 0.88 0.18 2ph0B1 ARG 101 H -0.09 0.19 0.13 -0.55 8.46 8.14 2ph0B1 ARG 101 HA -0.96 0.12 0.59 -0.75 4.34 3.35 2ph0B1 ARG 101 HB2 -0.40 0.06 0.12 -0.04 1.90 1.64 2ph0B1 ARG 101 HB3 -0.21 -0.03 0.17 -0.04 1.80 1.68 2ph0B1 ARG 101 HG2 -0.30 -0.21 -0.13 -0.04 1.67 0.99 2ph0B1 ARG 101 HG3 -0.64 0.14 0.08 -0.04 1.67 1.21 2ph0B1 ARG 101 HD2 -0.11 -0.02 -0.01 -0.04 3.22 3.03 2ph0B1 ARG 101 HD3 -0.12 0.02 -0.01 -0.04 3.22 3.06 2ph0B1 ALA 102 H -0.33 0.47 0.34 -0.55 8.40 8.34 2ph0B1 ALA 102 HA -0.29 0.07 0.30 -0.75 4.34 3.67 2ph0B1 ALA 102 HB3 -0.13 -0.00 -0.02 -0.04 1.41 1.22 2ph0B1 THR 103 H -0.19 0.11 -0.05 -0.55 8.28 7.61 2ph0B1 THR 103 HA -0.13 0.16 0.47 -0.75 4.39 4.13 2ph0B1 THR 103 HB -0.10 -0.02 0.08 -0.04 4.32 4.23 2ph0B1 THR 103 HG23 -0.11 -0.01 -0.13 -0.04 1.22 0.94 2ph0B1 SER 104 H -0.19 0.27 -0.52 -0.55 8.46 7.48 2ph0B1 SER 104 HA -0.09 0.03 0.42 -0.75 4.49 4.10 2ph0B1 SER 104 HB2 -0.13 0.25 0.11 -0.04 3.95 4.13 2ph0B1 SER 104 HB3 -0.06 -0.06 -0.00 -0.04 3.93 3.77 2ph0B1 CYS 105 H -0.18 0.20 -0.12 -0.55 8.50 7.86 2ph0B1 CYS 105 HA -0.03 0.21 0.55 -0.75 4.58 4.56 2ph0B1 CYS 105 HB2 -0.04 -0.02 0.04 -0.04 2.97 2.91 2ph0B1 CYS 105 HB3 -0.05 0.05 0.14 -0.04 2.97 3.07 2ph0B1 GLN 106 H -0.08 0.65 0.49 -0.55 8.47 8.98 2ph0B1 GLN 106 HA -0.22 0.12 0.99 -0.75 4.36 4.49 2ph0B1 GLN 106 HB2 -0.30 0.07 -0.13 -0.04 2.15 1.75 2ph0B1 GLN 106 HB3 -0.57 -0.03 0.05 -0.04 2.02 1.43 2ph0B1 GLN 106 HG2 -0.12 0.12 -0.13 -0.04 2.40 2.23 2ph0B1 GLN 106 HG3 -0.15 -0.07 -0.01 -0.04 2.39 2.12 2ph0B1 GLN 106 HE21 -0.10 -0.07 -0.05 -0.04 6.97 6.70 2ph0B1 GLN 106 HE22 -0.11 0.20 -0.27 -0.04 7.69 7.47 2ph0B1 HIS 107 H -0.03 0.34 0.28 -0.55 8.41 8.46 2ph0B1 HIS 107 HA -0.05 0.23 0.88 -0.75 4.63 4.94 2ph0B1 HIS 107 HB2 -0.45 -0.10 -0.00 -0.04 3.26 2.67 2ph0B1 HIS 107 HB3 -0.20 0.09 0.02 -0.04 3.20 3.07 2ph0B1 HIS 107 HD2 -0.89 -0.01 -0.15 -0.04 6.97 5.88 2ph0B1 HIS 107 HE1 -0.10 -0.02 -0.01 -0.04 7.75 7.58 2ph0B1 ILE 108 H 0.16 0.73 0.27 -0.55 8.25 8.86 2ph0B1 ILE 108 HA -0.09 0.32 1.02 -0.75 4.18 4.68 2ph0B1 ILE 108 HB 0.00 -0.03 -0.10 -0.04 1.89 1.73 2ph0B1 ILE 108 HG12 -0.20 0.05 -0.13 -0.04 1.49 1.17 2ph0B1 ILE 108 HG13 0.04 -0.14 -0.69 -0.04 1.21 0.38 2ph0B1 ILE 108 HG23 -0.61 0.01 -0.20 -0.04 0.93 0.09 2ph0B1 ILE 108 HD13 0.06 -0.01 -0.24 -0.04 0.88 0.65 2ph0B1 ALA 109 H -0.14 0.54 0.33 -0.55 8.40 8.59 2ph0B1 ALA 109 HA 0.14 0.36 1.13 -0.75 4.34 5.21 2ph0B1 ALA 109 HB3 0.25 -0.01 -0.08 -0.04 1.41 1.53 2ph0B1 PHE 110 H 0.26 0.72 0.33 -0.55 8.34 9.10 2ph0B1 PHE 110 HA -0.03 0.22 1.00 -0.75 4.62 5.05 2ph0B1 PHE 110 HB2 -0.12 0.01 0.24 -0.04 3.15 3.24 2ph0B1 PHE 110 HB3 -0.40 0.02 0.03 -0.04 3.06 2.67 2ph0B1 PHE 110 HD2 -0.94 0.07 -0.10 -0.04 7.28 6.26 2ph0B1 PHE 110 HE2 -0.14 -0.02 -0.14 -0.04 7.38 7.03 2ph0B1 PHE 110 HZ -0.13 -0.04 -0.16 -0.04 7.32 6.95 2ph0B1 ILE 111 H 0.25 0.66 0.33 -0.55 8.25 8.94 2ph0B1 ILE 111 HA 0.15 0.48 1.19 -0.75 4.18 5.25 2ph0B1 ILE 111 HB 0.04 -0.13 0.08 -0.04 1.89 1.84 2ph0B1 ILE 111 HG12 0.08 0.11 -0.20 -0.04 1.49 1.44 2ph0B1 ILE 111 HG13 0.07 -0.08 -0.40 -0.04 1.21 0.76 2ph0B1 ILE 111 HG23 0.06 0.01 -0.20 -0.04 0.93 0.77 2ph0B1 ILE 111 HD13 0.07 -0.03 -0.13 -0.04 0.88 0.76 2ph0B1 GLU 112 H 0.11 0.74 0.28 -0.55 8.60 9.18 2ph0B1 GLU 112 HA -0.00 0.28 1.13 -0.75 4.29 4.94 2ph0B1 GLU 112 HB2 0.07 0.07 0.22 -0.04 2.09 2.41 2ph0B1 GLU 112 HB3 0.01 -0.02 0.09 -0.04 1.99 2.02 2ph0B1 GLU 112 HG2 -0.18 -0.02 -0.01 -0.04 2.34 2.09 2ph0B1 GLU 112 HG3 0.26 -0.05 -0.32 -0.04 2.34 2.20 2ph0B1 ARG 113 H 0.05 0.46 0.22 -0.55 8.46 8.64 2ph0B1 ARG 113 HA 0.05 0.12 0.64 -0.75 4.34 4.40 2ph0B1 ARG 113 HB2 0.07 0.07 0.09 -0.04 1.90 2.09 2ph0B1 ARG 113 HB3 0.06 0.06 -0.16 -0.04 1.80 1.71 2ph0B1 ARG 113 HG2 0.08 -0.09 -0.23 -0.04 1.67 1.39 2ph0B1 ARG 113 HG3 0.12 0.07 -0.38 -0.04 1.67 1.44 2ph0B1 ARG 113 HD2 0.06 0.00 -0.13 -0.04 3.22 3.11 2ph0B1 ARG 113 HD3 0.08 -0.14 -0.15 -0.04 3.22 2.97 2ph0B1 LYS 114 H 0.07 0.18 0.10 -0.55 8.42 8.21 2ph0B1 LYS 114 HA 0.09 0.12 0.72 -0.75 4.32 4.49 2ph0B1 LYS 114 HB2 0.05 0.02 0.04 -0.04 1.87 1.94 2ph0B1 LYS 114 HB3 0.05 0.03 -0.15 -0.04 1.79 1.67 2ph0B1 LYS 114 HG2 0.04 0.15 -0.39 -0.04 1.46 1.22 2ph0B1 LYS 114 HG3 0.03 -0.08 -0.13 -0.04 1.46 1.24 2ph0B1 LYS 114 HD2 0.02 -0.02 -0.06 -0.04 1.69 1.59 2ph0B1 LYS 114 HD3 0.02 0.02 -0.11 -0.04 1.68 1.56 2ph0B1 LYS 114 HE2 0.01 -0.07 -0.08 -0.04 2.99 2.81 2ph0B1 LYS 114 HE3 0.01 -0.05 -0.04 -0.04 2.99 2.87 2ph0B1 PHE 115 H 0.16 0.29 -0.06 -0.55 8.34 8.18 2ph0B1 PHE 115 HA 0.04 0.35 0.64 -0.75 4.62 4.89 2ph0B1 PHE 115 HB2 0.07 0.01 -0.21 -0.04 3.15 2.99 2ph0B1 PHE 115 HB3 0.04 -0.02 0.03 -0.04 3.06 3.06 2ph0B1 PHE 115 HD2 0.01 0.13 -0.09 -0.04 7.28 7.30 2ph0B1 PHE 115 HE2 0.01 -0.12 -0.13 -0.04 7.38 7.09 2ph0B1 PHE 115 HZ 0.03 -0.07 -0.04 -0.04 7.32 7.19 2ph0B1 GLY 117 HA2 -0.02 -0.01 0.08 -0.51 4.01 3.55 2ph0B1 GLY 117 HA3 -0.03 -0.03 0.19 -0.51 4.01 3.62 2ph0B1 ASP 119 HA 0.04 -0.05 0.14 -0.75 4.63 4.01 2ph0B1 ASP 119 HB2 0.01 -0.09 0.10 -0.04 2.71 2.69 2ph0B1 ASP 119 HB3 -0.00 -0.01 -0.09 -0.04 2.70 2.57 2ph0B1 THR 120 H 0.06 0.55 0.26 -0.55 8.28 8.60 2ph0B1 THR 120 HA 0.08 0.14 0.92 -0.75 4.39 4.79 2ph0B1 THR 120 HB 0.30 -0.08 0.05 -0.04 4.32 4.55 2ph0B1 THR 120 HG23 0.19 -0.00 -0.16 -0.04 1.22 1.21 2ph0B1 ALA 121 H 0.05 0.21 0.21 -0.55 8.40 8.33 2ph0B1 ALA 121 HA -0.19 0.44 1.07 -0.75 4.34 4.90 2ph0B1 ALA 121 HB3 -0.69 -0.02 0.03 -0.04 1.41 0.68 2ph0B1 SER 122 H -0.01 0.67 0.39 -0.55 8.46 8.96 2ph0B1 SER 122 HA -0.19 0.33 1.17 -0.75 4.49 5.05 2ph0B1 SER 122 HB2 -0.87 -0.04 -0.03 -0.04 3.95 2.96 2ph0B1 SER 122 HB3 -1.70 -0.03 -0.15 -0.04 3.93 2.02 2ph0B1 VAL 123 H -0.12 0.55 0.41 -0.55 8.24 8.53 2ph0B1 VAL 123 HA -0.46 0.38 1.15 -0.75 4.13 4.43 2ph0B1 VAL 123 HB -0.08 -0.08 0.20 -0.04 2.12 2.13 2ph0B1 VAL 123 HG13 -1.03 -0.00 -0.15 -0.04 0.97 -0.26 2ph0B1 VAL 123 HG23 -0.21 0.01 -0.08 -0.04 0.95 0.62 2ph0B1 VAL 124 H -0.33 0.69 0.34 -0.55 8.24 8.39 2ph0B1 VAL 124 HA -0.20 0.24 1.16 -0.75 4.13 4.58 2ph0B1 VAL 124 HB -0.23 -0.05 0.06 -0.04 2.12 1.86 2ph0B1 VAL 124 HG13 -0.81 0.01 -0.17 -0.04 0.97 -0.04 2ph0B1 VAL 124 HG23 -0.15 0.00 -0.17 -0.04 0.95 0.59 2ph0B1 PHE 125 H -0.16 0.68 0.37 -0.55 8.34 8.68 2ph0B1 PHE 125 HA -0.17 0.17 1.00 -0.75 4.62 4.87 2ph0B1 PHE 125 HB2 -1.03 0.13 0.22 -0.04 3.15 2.42 2ph0B1 PHE 125 HB3 -0.29 -0.06 0.04 -0.04 3.06 2.72 2ph0B1 PHE 125 HD2 0.02 0.07 -0.05 -0.04 7.28 7.29 2ph0B1 PHE 125 HE2 -0.13 0.00 -0.11 -0.04 7.38 7.10 2ph0B1 PHE 125 HZ -0.11 -0.00 -0.18 -0.04 7.32 6.99 2ph0B1 PHE 126 H 0.18 0.68 0.38 -0.55 8.34 9.03 2ph0B1 PHE 126 HA -0.01 0.32 1.07 -0.75 4.62 5.25 2ph0B1 PHE 126 HB2 -0.07 -0.08 0.07 -0.04 3.15 3.04 2ph0B1 PHE 126 HB3 -0.02 -0.05 -0.06 -0.04 3.06 2.89 2ph0B1 PHE 126 HD2 0.08 0.06 -0.48 -0.04 7.28 6.89 2ph0B1 PHE 126 HE2 0.08 -0.03 -0.29 -0.04 7.38 7.10 2ph0B1 PHE 126 HZ 0.05 0.02 -0.19 -0.04 7.32 7.16 2ph0B1 ASN 127 H 0.12 0.38 0.30 -0.55 8.53 8.78 2ph0B1 ASN 127 HA -0.01 0.53 0.88 -0.75 4.76 5.40 2ph0B1 ASN 127 HB2 0.00 -0.06 0.27 -0.04 2.88 3.05 2ph0B1 ASN 127 HB3 0.01 0.08 0.09 -0.04 2.79 2.93 2ph0B1 ASN 127 HD21 0.05 -0.02 0.02 -0.04 7.03 7.05 2ph0B1 ASN 127 HD22 0.04 0.08 0.03 -0.04 7.74 7.85 2ph0B1 ALA 128 H -0.03 0.24 0.25 -0.55 8.40 8.32 2ph0B1 ALA 128 HA -0.06 0.13 0.45 -0.75 4.34 4.11 2ph0B1 ALA 128 HB3 -0.03 0.03 0.13 -0.04 1.41 1.50 2ph0B1 ASN 129 H 0.03 0.03 -0.16 -0.55 8.53 7.88 2ph0B1 ASN 129 HA 0.03 0.21 0.59 -0.75 4.76 4.84 2ph0B1 ASN 129 HB2 0.05 -0.07 0.06 -0.04 2.88 2.87 2ph0B1 ASN 129 HB3 0.05 0.04 0.12 -0.04 2.79 2.95 2ph0B1 ASN 129 HD21 0.02 0.04 0.02 -0.04 7.03 7.06 2ph0B1 ASN 129 HD22 0.03 -0.02 0.03 -0.04 7.74 7.74 2ph0B1 GLY 130 H 0.06 0.43 -0.46 -0.55 8.43 7.92 2ph0B1 GLY 130 HA2 0.09 0.12 0.26 -0.51 4.01 3.97 2ph0B1 GLY 130 HA3 0.12 0.06 0.53 -0.51 4.01 4.21 2ph0B1 ALA 131 H 0.13 0.00 -0.12 -0.55 8.40 7.87 2ph0B1 ALA 131 HA 0.18 0.07 0.81 -0.75 4.34 4.64 2ph0B1 ALA 131 HB3 0.09 0.03 0.06 -0.04 1.41 1.56 2ph0B1 ALA 132 H 0.08 0.11 0.13 -0.55 8.40 8.17 2ph0B1 ALA 132 HA -0.29 0.30 0.52 -0.75 4.34 4.11 2ph0B1 ALA 132 HB3 -0.13 0.03 -0.03 -0.04 1.41 1.24 2ph0B1 PHE 134 HA 0.08 0.01 0.46 -0.75 4.62 4.42 2ph0B1 PHE 134 HB2 0.10 0.04 0.13 -0.04 3.15 3.37 2ph0B1 PHE 134 HB3 0.08 -0.06 0.14 -0.04 3.06 3.17 2ph0B1 PHE 134 HD2 0.03 0.02 -0.12 -0.04 7.28 7.16 2ph0B1 PHE 134 HE2 -0.47 -0.02 -0.08 -0.04 7.38 6.78 2ph0B1 PHE 134 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 2ph0B1 LYS 135 H 0.31 0.49 0.43 -0.55 8.42 9.10 2ph0B1 LYS 135 HA 0.11 0.28 1.11 -0.75 4.32 5.07 2ph0B1 LYS 135 HB2 0.30 -0.05 0.00 -0.04 1.87 2.08 2ph0B1 LYS 135 HB3 -0.12 0.00 -0.00 -0.04 1.79 1.63 2ph0B1 LYS 135 HG2 -0.07 0.03 -0.16 -0.04 1.46 1.22 2ph0B1 LYS 135 HG3 0.10 -0.03 -0.31 -0.04 1.46 1.18 2ph0B1 LYS 135 HD2 0.32 -0.00 -0.12 -0.04 1.69 1.85 2ph0B1 LYS 135 HD3 0.07 0.02 -0.11 -0.04 1.68 1.61 2ph0B1 LYS 135 HE2 -0.04 -0.02 -0.10 -0.04 2.99 2.80 2ph0B1 LYS 135 HE3 0.03 0.00 -0.10 -0.04 2.99 2.89 2ph0B1 ILE 136 H 0.01 0.51 0.37 -0.55 8.25 8.58 2ph0B1 ILE 136 HA 0.18 0.30 1.12 -0.75 4.18 5.03 2ph0B1 ILE 136 HB 0.10 -0.05 0.20 -0.04 1.89 2.11 2ph0B1 ILE 136 HG12 0.06 0.02 -0.10 -0.04 1.49 1.43 2ph0B1 ILE 136 HG13 0.32 -0.04 -0.35 -0.04 1.21 1.10 2ph0B1 ILE 136 HG23 0.05 -0.00 -0.14 -0.04 0.93 0.79 2ph0B1 ILE 136 HD13 -0.15 -0.00 -0.09 -0.04 0.88 0.60 2ph0B1 PHE 137 H 0.33 0.58 0.35 -0.55 8.34 9.06 2ph0B1 PHE 137 HA 0.08 0.31 1.24 -0.75 4.62 5.49 2ph0B1 PHE 137 HB2 0.04 -0.05 0.14 -0.04 3.15 3.24 2ph0B1 PHE 137 HB3 0.03 0.14 0.06 -0.04 3.06 3.25 2ph0B1 PHE 137 HD2 0.03 0.05 -0.11 -0.04 7.28 7.21 2ph0B1 PHE 137 HE2 -0.02 -0.01 -0.15 -0.04 7.38 7.16 2ph0B1 PHE 137 HZ -0.09 -0.05 -0.12 -0.04 7.32 7.03 2ph0B1 LEU 138 H 0.11 0.51 0.37 -0.55 8.37 8.81 2ph0B1 LEU 138 HA 0.15 0.04 0.57 -0.75 4.35 4.35 2ph0B1 LEU 138 HB2 -0.03 -0.00 0.13 -0.04 1.64 1.70 2ph0B1 LEU 138 HB3 -0.01 -0.06 0.12 -0.04 1.64 1.65 2ph0B1 LEU 138 HG -0.13 0.14 0.03 -0.04 1.64 1.64 2ph0B1 LEU 138 HD13 -0.32 -0.03 -0.18 -0.04 0.93 0.36 2ph0B1 LEU 138 HD23 0.29 -0.02 -0.10 -0.04 0.89 1.03 2ph0B1 GLY 139 H 0.07 0.11 0.23 -0.55 8.43 8.29 2ph0B1 GLY 139 HA2 0.05 0.15 0.58 -0.51 4.01 4.27 2ph0B1 GLY 139 HA3 0.04 0.07 0.38 -0.51 4.01 3.98 2ph0B1 ARG 140 H 0.02 0.16 0.18 -0.55 8.46 8.26 2ph0B1 ARG 140 HA 0.01 0.15 1.03 -0.75 4.34 4.78 2ph0B1 ARG 140 HB2 0.01 -0.02 -0.05 -0.04 1.90 1.81 2ph0B1 ARG 140 HB3 0.02 0.04 -0.21 -0.04 1.80 1.62 2ph0B1 ARG 140 HG2 0.03 0.08 -0.37 -0.04 1.67 1.36 2ph0B1 ARG 140 HG3 0.02 -0.09 -0.08 -0.04 1.67 1.48 2ph0B1 ARG 140 HD2 0.02 -0.01 -0.06 -0.04 3.22 3.14 2ph0B1 ARG 140 HD3 0.01 -0.06 -0.06 -0.04 3.22 3.08 2ph0B1 ASP 141 H 0.03 0.69 0.20 -0.55 8.40 8.77 2ph0B1 ASP 141 HA 0.01 0.24 0.86 -0.75 4.63 4.99 2ph0B1 ASP 141 HB2 0.05 -0.10 0.21 -0.04 2.71 2.84 2ph0B1 ASP 141 HB3 0.04 0.01 0.01 -0.04 2.70 2.71 2ph0B1 SER 142 H -0.03 0.17 0.17 -0.55 8.46 8.22 2ph0B1 SER 142 HA -0.06 0.16 0.44 -0.75 4.49 4.27 2ph0B1 SER 142 HB2 -0.15 0.06 0.15 -0.04 3.95 3.96 2ph0B1 SER 142 HB3 -0.09 0.02 0.15 -0.04 3.93 3.96 2ph0B1 HIS 143 H 0.06 -0.05 -0.45 -0.55 8.41 7.42 2ph0B1 HIS 143 HA -0.01 0.23 0.71 -0.75 4.63 4.81 2ph0B1 HIS 143 HB2 -0.01 -0.10 0.00 -0.04 3.26 3.12 2ph0B1 HIS 143 HB3 -0.01 0.09 0.12 -0.04 3.20 3.36 2ph0B1 HIS 143 HD2 -0.01 -0.07 -0.00 -0.04 6.97 6.84 2ph0B1 HIS 143 HE1 -0.01 0.02 -0.02 -0.04 7.75 7.70 2ph0B1 ARG 144 H 0.03 0.43 -0.30 -0.55 8.46 8.07 2ph0B1 ARG 144 HA 0.02 0.07 0.26 -0.75 4.34 3.93 2ph0B1 ARG 144 HB2 0.03 0.27 0.11 -0.04 1.90 2.27 2ph0B1 ARG 144 HB3 0.02 0.01 0.19 -0.04 1.80 1.98 2ph0B1 ARG 144 HG2 0.00 -0.01 -0.04 -0.04 1.67 1.59 2ph0B1 ARG 144 HG3 0.01 -0.01 -0.27 -0.04 1.67 1.36 2ph0B1 ARG 144 HD2 0.01 0.01 -0.00 -0.04 3.22 3.19 2ph0B1 ARG 144 HD3 0.00 -0.04 -0.04 -0.04 3.22 3.10 2ph0B1 GLN 145 H 0.07 -0.20 -0.36 -0.55 8.47 7.44 2ph0B1 GLN 145 HA 0.02 0.29 0.67 -0.75 4.36 4.58 2ph0B1 GLN 145 HB2 0.03 -0.16 -0.05 -0.04 2.15 1.92 2ph0B1 GLN 145 HB3 -0.00 0.07 0.04 -0.04 2.02 2.09 2ph0B1 GLN 145 HG2 0.06 0.10 -0.26 -0.04 2.40 2.26 2ph0B1 GLN 145 HG3 -0.02 -0.06 -0.04 -0.04 2.39 2.22 2ph0B1 GLN 145 HE21 -0.01 0.02 -0.01 -0.04 6.97 6.93 2ph0B1 GLN 145 HE22 -0.02 -0.04 -0.02 -0.04 7.69 7.57 2ph0B1 LEU 146 H -0.01 0.19 0.10 -0.55 8.37 8.10 2ph0B1 LEU 146 HA -0.00 0.22 0.49 -0.75 4.35 4.31 2ph0B1 LEU 146 HB2 -0.05 -0.07 0.02 -0.04 1.64 1.50 2ph0B1 LEU 146 HB3 -0.07 -0.01 -0.05 -0.04 1.64 1.48 2ph0B1 LEU 146 HG -0.01 0.11 -0.02 -0.04 1.64 1.67 2ph0B1 LEU 146 HD13 -0.09 -0.03 -0.27 -0.04 0.93 0.51 2ph0B1 LEU 146 HD23 0.01 -0.00 -0.05 -0.04 0.89 0.81 2ph0B1 LEU 147 H -0.01 0.68 0.23 -0.55 8.37 8.72 2ph0B1 LEU 147 HA -0.01 -0.03 0.36 -0.75 4.35 3.91 2ph0B1 LEU 147 HB2 -0.02 0.03 0.16 -0.04 1.64 1.77 2ph0B1 LEU 147 HB3 -0.02 -0.13 0.03 -0.04 1.64 1.48 2ph0B1 LEU 147 HG 0.01 0.05 -0.47 -0.04 1.64 1.19 2ph0B1 LEU 147 HD13 0.02 0.00 -0.01 -0.04 0.93 0.90 2ph0B1 LEU 147 HD23 0.01 -0.00 -0.08 -0.04 0.89 0.77 2ph0B1 SER 148 H -0.02 0.14 0.22 -0.55 8.46 8.25 2ph0B1 SER 148 HA -0.06 0.12 0.35 -0.75 4.49 4.16 2ph0B1 SER 148 HB2 -0.03 -0.05 0.13 -0.04 3.95 3.97 2ph0B1 SER 148 HB3 -0.04 0.03 0.03 -0.04 3.93 3.91 2ph0B1 ALA 149 H -0.05 0.08 -0.15 -0.55 8.40 7.74 2ph0B1 ALA 149 HA -0.08 0.09 0.43 -0.75 4.34 4.03 2ph0B1 ALA 149 HB3 -0.04 0.03 0.05 -0.04 1.41 1.40 2ph0B1 GLN 150 H -0.11 0.11 -0.28 -0.55 8.47 7.65 2ph0B1 GLN 150 HA -0.48 0.11 0.56 -0.75 4.36 3.81 2ph0B1 GLN 150 HB2 -0.10 0.08 0.13 -0.04 2.15 2.22 2ph0B1 GLN 150 HB3 -0.16 0.00 0.02 -0.04 2.02 1.84 2ph0B1 GLN 150 HG2 -0.03 0.13 0.06 -0.04 2.40 2.52 2ph0B1 GLN 150 HG3 -0.03 -0.12 0.05 -0.04 2.39 2.24 2ph0B1 GLN 150 HE21 0.12 0.35 -0.05 -0.04 6.97 7.35 2ph0B1 GLN 150 HE22 0.14 0.47 -0.01 -0.04 7.69 8.24 2ph0B1 VAL 151 H -0.14 0.57 -0.08 -0.55 8.24 8.04 2ph0B1 VAL 151 HA -0.19 0.04 0.34 -0.75 4.13 3.56 2ph0B1 VAL 151 HB -0.09 0.05 0.07 -0.04 2.12 2.11 2ph0B1 VAL 151 HG13 -0.07 0.00 -0.14 -0.04 0.97 0.71 2ph0B1 VAL 151 HG23 -0.13 0.04 -0.14 -0.04 0.95 0.68 2ph0B1 ASP 152 H -0.12 0.52 -0.22 -0.55 8.40 8.03 2ph0B1 ASP 152 HA -0.06 0.04 0.38 -0.75 4.63 4.24 2ph0B1 ASP 152 HB2 -0.10 0.08 0.12 -0.04 2.71 2.77 2ph0B1 ASP 152 HB3 -0.06 -0.03 0.00 -0.04 2.70 2.57 2ph0B1 ALA 153 H -0.31 0.44 -0.16 -0.55 8.40 7.83 2ph0B1 ALA 153 HA -0.12 0.01 0.43 -0.75 4.34 3.91 2ph0B1 ALA 153 HB3 -0.66 0.02 0.08 -0.04 1.41 0.81 2ph0B1 PHE 154 H -0.40 0.67 -0.21 -0.55 8.34 7.86 2ph0B1 PHE 154 HA 0.03 -0.01 0.39 -0.75 4.62 4.27 2ph0B1 PHE 154 HB2 -0.41 -0.00 0.03 -0.04 3.15 2.73 2ph0B1 PHE 154 HB3 -0.19 0.11 0.15 -0.04 3.06 3.09 2ph0B1 PHE 154 HD2 0.18 0.02 -0.26 -0.04 7.28 7.18 2ph0B1 PHE 154 HE2 0.10 -0.00 -0.35 -0.04 7.38 7.09 2ph0B1 PHE 154 HZ 0.12 0.02 -0.07 -0.04 7.32 7.36 2ph0B1 ARG 155 H 0.10 0.66 -0.08 -0.55 8.46 8.58 2ph0B1 ARG 155 HA 0.06 0.04 0.44 -0.75 4.34 4.13 2ph0B1 ARG 155 HB2 0.02 0.06 0.12 -0.04 1.90 2.06 2ph0B1 ARG 155 HB3 0.02 -0.04 0.01 -0.04 1.80 1.75 2ph0B1 ARG 155 HG2 0.15 -0.00 -0.02 -0.04 1.67 1.76 2ph0B1 ARG 155 HG3 0.18 0.08 0.04 -0.04 1.67 1.93 2ph0B1 ARG 155 HD2 0.00 -0.03 -0.10 -0.04 3.22 3.05 2ph0B1 ARG 155 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 2ph0B1 ALA 156 H -0.04 0.49 -0.27 -0.55 8.40 8.04 2ph0B1 ALA 156 HA -0.04 0.01 0.39 -0.75 4.34 3.94 2ph0B1 ALA 156 HB3 -0.01 0.02 0.09 -0.04 1.41 1.47 2ph0B1 LEU 157 H -0.01 0.60 -0.13 -0.55 8.37 8.28 2ph0B1 LEU 157 HA -0.04 -0.01 0.39 -0.75 4.35 3.94 2ph0B1 LEU 157 HB2 0.27 0.01 0.07 -0.04 1.64 1.96 2ph0B1 LEU 157 HB3 0.08 0.10 0.12 -0.04 1.64 1.90 2ph0B1 LEU 157 HG -0.07 0.00 -0.27 -0.04 1.64 1.26 2ph0B1 LEU 157 HD13 0.04 -0.02 -0.07 -0.04 0.93 0.84 2ph0B1 LEU 157 HD23 0.30 -0.02 -0.05 -0.04 0.89 1.08 2ph0B1 ALA 158 H -0.53 0.57 -0.15 -0.55 8.40 7.75 2ph0B1 ALA 158 HA -1.18 -0.02 0.30 -0.75 4.34 2.68 2ph0B1 ALA 158 HB3 -0.56 0.02 0.07 -0.04 1.41 0.89 2ph0B1 SER 159 H -0.19 0.53 -0.29 -0.55 8.46 7.96 2ph0B1 SER 159 HA -0.10 0.01 0.40 -0.75 4.49 4.05 2ph0B1 SER 159 HB2 -0.07 0.12 0.17 -0.04 3.95 4.13 2ph0B1 SER 159 HB3 -0.05 -0.08 0.01 -0.04 3.93 3.77 2ph0B1 GLU 160 H -0.10 0.50 -0.07 -0.55 8.60 8.39 2ph0B1 GLU 160 HA -0.04 0.08 0.56 -0.75 4.29 4.13 2ph0B1 GLU 160 HB2 -0.02 -0.08 0.12 -0.04 2.09 2.06 2ph0B1 GLU 160 HB3 -0.03 -0.04 0.10 -0.04 1.99 1.98 2ph0B1 GLU 160 HG2 -0.06 0.18 0.19 -0.04 2.34 2.61 2ph0B1 GLU 160 HG3 -0.03 -0.02 -0.12 -0.04 2.34 2.12 2ph0B1 LEU 161 H -0.14 0.39 -0.48 -0.55 8.37 7.60 2ph0B1 LEU 161 HA -0.03 -0.02 0.56 -0.75 4.35 4.11 2ph0B1 LEU 161 HB2 -0.19 0.22 0.07 -0.04 1.64 1.70 2ph0B1 LEU 161 HB3 -0.03 -0.07 0.00 -0.04 1.64 1.50 2ph0B1 LEU 161 HG 0.02 -0.11 0.01 -0.04 1.64 1.51 2ph0B1 LEU 161 HD13 -0.04 0.06 -0.15 -0.04 0.93 0.76 2ph0B1 LEU 161 HD23 0.08 -0.03 -0.14 -0.04 0.89 0.76 2ph0B1 GLN 162 H -0.07 0.33 -0.38 -0.55 8.47 7.81 2ph0B1 GLN 162 HA -0.02 0.06 0.67 -0.75 4.36 4.32 2ph0B1 GLN 162 HB2 -0.05 0.20 0.18 -0.04 2.15 2.45 2ph0B1 GLN 162 HB3 -0.03 -0.00 0.04 -0.04 2.02 1.99 2ph0B1 GLN 162 HG2 -0.03 -0.04 0.06 -0.04 2.40 2.35 2ph0B1 GLN 162 HG3 -0.07 0.15 0.01 -0.04 2.39 2.44 2ph0B1 GLN 162 HE21 -0.02 -0.04 0.02 -0.04 6.97 6.89 2ph0B1 GLN 162 HE22 -0.02 -0.02 0.05 -0.04 7.69 7.67 2ph0B1 PRO 163 HA -0.01 0.14 0.27 -0.51 4.44 4.34 2ph0B1 PRO 163 HB2 -0.00 -0.01 0.08 -0.04 2.28 2.30 2ph0B1 PRO 163 HB3 -0.00 0.01 0.08 -0.04 2.02 2.06 2ph0B1 PRO 163 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 2ph0B1 PRO 163 HG3 -0.00 0.00 0.09 -0.04 2.03 2.08 2ph0B1 PRO 163 HD2 -0.01 0.09 0.22 -0.04 3.68 3.94 2ph0B1 PRO 163 HD3 -0.00 0.14 0.19 -0.04 3.65 3.94