============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 21 rings ring int. center anis. iso. TYR 7 0.840 24.959 8.380 4.611 -99.200 -91.000 TRP 23 1.040 39.546 22.555 10.311 -99.200 -91.000 TRP6 23 1.020 40.821 21.336 8.762 -99.200 -91.000 PHE 38 1.000 38.322 17.580 11.044 -99.200 -91.000 HIS 40 0.900 39.980 9.136 17.847 -99.200 -91.000 TYR 48 0.840 38.738 -0.217 14.035 -99.200 -91.000 PHE 59 1.000 42.452 0.623 18.021 -99.200 -91.000 HIS 68 0.900 50.536 12.113 1.771 -99.200 -91.000 PHE 82 1.000 40.872 -2.163 -2.993 -99.200 -91.000 PHE 84 1.000 35.341 -2.984 6.992 -99.200 -91.000 PHE 89 1.000 42.794 -12.204 7.276 -99.200 -91.000 TYR 97 0.840 40.879 -14.654 17.351 -99.200 -91.000 HIS 109 0.900 35.784 5.919 16.232 -99.200 -91.000 HIS 113 0.900 34.942 10.376 17.895 -99.200 -91.000 TYR 117 0.840 34.028 17.106 17.731 -99.200 -91.000 TYR 118 0.840 22.941 18.255 17.084 -99.200 -91.000 TRP 132 1.040 26.846 15.984 9.543 -99.200 -91.000 TRP6 132 1.020 27.730 16.262 11.710 -99.200 -91.000 TRP 136 1.040 21.855 11.377 9.112 -99.200 -91.000 TRP6 136 1.020 21.484 9.299 10.202 -99.200 -91.000 HIS 137 0.900 15.026 15.622 8.061 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2f22B1 ASP 2 HA -0.01 -0.07 0.24 -0.75 4.63 4.04 2f22B1 ASP 2 HB2 -0.01 0.07 0.08 -0.04 2.71 2.80 2f22B1 ASP 2 HB3 -0.03 0.01 0.13 -0.04 2.70 2.77 2f22B1 THR 3 H -0.00 0.17 0.09 -0.55 8.28 8.00 2f22B1 THR 3 HA -0.09 0.19 0.74 -0.75 4.39 4.48 2f22B1 THR 3 HB 0.03 -0.10 0.18 -0.04 4.32 4.38 2f22B1 THR 3 HG23 0.03 0.09 -0.04 -0.04 1.22 1.26 2f22B1 ASN 4 H -0.00 0.18 -0.24 -0.55 8.53 7.92 2f22B1 ASN 4 HA 0.04 0.06 0.32 -0.75 4.76 4.44 2f22B1 ASN 4 HB2 0.00 0.05 0.04 -0.04 2.88 2.93 2f22B1 ASN 4 HB3 0.03 0.04 0.04 -0.04 2.79 2.86 2f22B1 ASN 4 HD21 0.02 0.04 0.01 -0.04 7.03 7.05 2f22B1 ASN 4 HD22 0.01 0.03 0.00 -0.04 7.74 7.74 2f22B1 GLY 5 H -0.02 0.18 -0.34 -0.55 8.43 7.70 2f22B1 GLY 5 HA2 0.04 0.10 0.42 -0.51 4.01 4.06 2f22B1 GLY 5 HA3 -0.01 0.10 0.23 -0.51 4.01 3.81 2f22B1 VAL 6 H -0.05 0.16 -0.15 -0.55 8.24 7.65 2f22B1 VAL 6 HA 0.00 0.07 0.52 -0.75 4.13 3.97 2f22B1 VAL 6 HB -0.04 0.11 0.14 -0.04 2.12 2.29 2f22B1 VAL 6 HG13 0.09 0.00 -0.14 -0.04 0.97 0.88 2f22B1 VAL 6 HG23 -0.36 0.01 0.05 -0.04 0.95 0.61 2f22B1 LEU 7 H 0.05 0.56 -0.06 -0.55 8.37 8.37 2f22B1 LEU 7 HA 0.06 0.04 0.40 -0.75 4.35 4.10 2f22B1 LEU 7 HB2 0.06 0.02 0.06 -0.04 1.64 1.74 2f22B1 LEU 7 HB3 0.08 0.06 0.10 -0.04 1.64 1.84 2f22B1 LEU 7 HG 0.06 -0.02 -0.15 -0.04 1.64 1.49 2f22B1 LEU 7 HD13 0.05 -0.00 0.02 -0.04 0.93 0.96 2f22B1 LEU 7 HD23 0.06 -0.00 -0.03 -0.04 0.89 0.88 2f22B1 TYR 8 H 0.19 0.51 -0.23 -0.55 8.29 8.20 2f22B1 TYR 8 HA 0.06 -0.02 0.30 -0.75 4.56 4.14 2f22B1 TYR 8 HB2 0.04 0.02 0.11 -0.04 3.06 3.20 2f22B1 TYR 8 HB3 0.05 0.07 0.14 -0.04 2.98 3.20 2f22B1 TYR 8 HD2 0.10 0.01 -0.14 -0.04 7.15 7.08 2f22B1 TYR 8 HE2 0.32 -0.00 -0.07 -0.04 6.85 7.06 2f22B1 ALA 9 H 0.17 0.44 -0.19 -0.55 8.40 8.27 2f22B1 ALA 9 HA 0.02 0.02 0.37 -0.75 4.34 4.00 2f22B1 ALA 9 HB3 0.05 -0.00 0.14 -0.04 1.41 1.56 2f22B1 ALA 10 H 0.04 0.59 -0.09 -0.55 8.40 8.39 2f22B1 ALA 10 HA 0.02 0.03 0.47 -0.75 4.34 4.10 2f22B1 ALA 10 HB3 0.04 -0.00 0.04 -0.04 1.41 1.44 2f22B1 ASN 11 H -0.02 0.64 -0.16 -0.55 8.53 8.45 2f22B1 ASN 11 HA -0.02 0.00 0.36 -0.75 4.76 4.35 2f22B1 ASN 11 HB2 -0.01 0.00 0.10 -0.04 2.88 2.93 2f22B1 ASN 11 HB3 -0.10 0.00 0.12 -0.04 2.79 2.77 2f22B1 ASN 11 HD21 -0.00 -0.07 0.01 -0.04 7.03 6.93 2f22B1 ASN 11 HD22 -0.06 0.05 0.03 -0.04 7.74 7.72 2f22B1 THR 13 HA 0.23 -0.09 0.36 -0.75 4.39 4.13 2f22B1 THR 13 HB 0.02 0.13 0.13 -0.04 4.32 4.56 2f22B1 THR 13 HG23 0.05 -0.04 -0.07 -0.04 1.22 1.12 2f22B1 ASN 14 H -0.00 0.72 -0.67 -0.55 8.53 8.03 2f22B1 ASN 14 HA -0.17 -0.06 0.40 -0.75 4.76 4.18 2f22B1 ASN 14 HB2 -0.04 0.11 0.08 -0.04 2.88 2.99 2f22B1 ASN 14 HB3 -0.08 -0.12 -0.00 -0.04 2.79 2.54 2f22B1 ASN 14 HD21 -0.03 0.25 -0.23 -0.04 7.03 6.98 2f22B1 ASN 14 HD22 -0.03 -0.08 -0.14 -0.04 7.74 7.44 2f22B1 ALA 15 H 0.04 0.52 0.12 -0.55 8.40 8.53 2f22B1 ALA 15 HA -0.03 -0.00 0.48 -0.75 4.34 4.04 2f22B1 ALA 15 HB3 0.05 0.01 0.02 -0.04 1.41 1.45 2f22B1 LEU 16 H -0.01 0.53 -0.29 -0.55 8.37 8.06 2f22B1 LEU 16 HA -0.15 0.03 0.48 -0.75 4.35 3.96 2f22B1 LEU 16 HB2 0.09 0.14 0.15 -0.04 1.64 1.97 2f22B1 LEU 16 HB3 0.12 -0.06 0.00 -0.04 1.64 1.66 2f22B1 LEU 16 HG 0.05 -0.02 0.09 -0.04 1.64 1.71 2f22B1 LEU 16 HD13 0.21 0.01 0.04 -0.04 0.93 1.15 2f22B1 LEU 16 HD23 -0.31 -0.01 0.02 -0.04 0.89 0.54 2f22B1 ALA 17 H -0.38 0.32 -0.10 -0.55 8.40 7.70 2f22B1 ALA 17 HA -0.25 0.08 0.46 -0.75 4.34 3.88 2f22B1 ALA 17 HB3 -1.03 -0.01 0.08 -0.04 1.41 0.41 2f22B1 LYS 18 H -0.08 0.36 -0.11 -0.55 8.42 8.03 2f22B1 LYS 18 HA 0.04 0.02 0.46 -0.75 4.32 4.09 2f22B1 LYS 18 HB2 -0.02 0.01 0.13 -0.04 1.87 1.96 2f22B1 LYS 18 HB3 0.00 -0.03 0.01 -0.04 1.79 1.73 2f22B1 LYS 18 HG2 -0.01 -0.05 -0.00 -0.04 1.46 1.36 2f22B1 LYS 18 HG3 -0.05 0.12 -0.02 -0.04 1.46 1.47 2f22B1 LYS 18 HD2 -0.01 -0.02 -0.05 -0.04 1.69 1.56 2f22B1 LYS 18 HD3 -0.01 -0.02 -0.02 -0.04 1.68 1.60 2f22B1 LYS 18 HE2 -0.02 -0.02 -0.04 -0.04 2.99 2.87 2f22B1 LYS 18 HE3 -0.03 0.02 -0.10 -0.04 2.99 2.83 2f22B1 GLU 19 H 0.00 0.39 -0.22 -0.55 8.60 8.22 2f22B1 GLU 19 HA 0.01 0.13 0.66 -0.75 4.29 4.34 2f22B1 GLU 19 HB2 -0.08 0.11 0.08 -0.04 2.09 2.16 2f22B1 GLU 19 HB3 -0.04 -0.03 0.02 -0.04 1.99 1.90 2f22B1 GLU 19 HG2 -0.01 0.04 -0.09 -0.04 2.34 2.24 2f22B1 GLU 19 HG3 -0.03 0.02 -0.03 -0.04 2.34 2.26 2f22B1 ILE 20 H 0.13 0.43 -0.02 -0.55 8.25 8.23 2f22B1 ILE 20 HA 0.09 0.15 0.77 -0.75 4.18 4.43 2f22B1 ILE 20 HB 0.33 0.05 0.12 -0.04 1.89 2.36 2f22B1 ILE 20 HG12 0.01 0.05 -0.04 -0.04 1.49 1.47 2f22B1 ILE 20 HG13 -0.00 -0.05 0.02 -0.04 1.21 1.13 2f22B1 ILE 20 HG23 0.22 -0.00 -0.11 -0.04 0.93 1.00 2f22B1 ILE 20 HD13 -0.01 -0.02 -0.00 -0.04 0.88 0.80 2f22B1 PRO 21 HA -0.08 0.12 0.38 -0.51 4.44 4.34 2f22B1 PRO 21 HB2 -0.10 -0.18 0.05 -0.04 2.28 2.01 2f22B1 PRO 21 HB3 -0.06 0.11 0.12 -0.04 2.02 2.16 2f22B1 PRO 21 HG2 -0.01 -0.07 0.08 -0.04 2.03 1.99 2f22B1 PRO 21 HG3 -0.01 0.10 0.10 -0.04 2.03 2.17 2f22B1 PRO 21 HD2 0.06 0.07 0.23 -0.04 3.68 4.00 2f22B1 PRO 21 HD3 0.03 0.29 0.24 -0.04 3.65 4.17 2f22B1 GLU 22 H -0.52 0.21 0.20 -0.55 8.60 7.94 2f22B1 GLU 22 HA -2.60 0.09 0.47 -0.75 4.29 1.49 2f22B1 GLU 22 HB2 -1.36 0.08 0.17 -0.04 2.09 0.94 2f22B1 GLU 22 HB3 -0.59 0.03 0.11 -0.04 1.99 1.50 2f22B1 GLU 22 HG2 -0.43 0.01 -0.03 -0.04 2.34 1.86 2f22B1 GLU 22 HG3 -1.04 -0.05 0.13 -0.04 2.34 1.34 2f22B1 SER 23 H -0.25 0.11 -0.30 -0.55 8.46 7.48 2f22B1 SER 23 HA -0.11 0.09 0.44 -0.75 4.49 4.15 2f22B1 SER 23 HB2 -0.05 0.06 0.08 -0.04 3.95 3.99 2f22B1 SER 23 HB3 -0.10 0.01 0.08 -0.04 3.93 3.88 2f22B1 LYS 24 H -0.06 0.54 -0.45 -0.55 8.42 7.91 2f22B1 LYS 24 HA 0.06 0.00 0.83 -0.75 4.32 4.45 2f22B1 LYS 24 HB2 0.16 0.00 0.02 -0.04 1.87 2.01 2f22B1 LYS 24 HB3 0.12 0.00 0.10 -0.04 1.79 1.97 2f22B1 LYS 24 HG2 0.04 0.03 -0.01 -0.04 1.46 1.47 2f22B1 LYS 24 HG3 0.02 0.00 -0.17 -0.04 1.46 1.27 2f22B1 LYS 24 HD2 0.06 0.02 0.02 -0.04 1.69 1.74 2f22B1 LYS 24 HD3 0.05 0.00 -0.00 -0.04 1.68 1.69 2f22B1 LYS 24 HE2 0.02 0.00 -0.02 -0.04 2.99 2.95 2f22B1 LYS 24 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 2f22B1 TRP 25 H 0.13 0.59 -0.11 -0.55 7.97 8.03 2f22B1 TRP 25 HA -0.04 0.09 0.30 -0.75 4.62 4.21 2f22B1 TRP 25 HB2 0.03 0.16 0.15 -0.04 3.23 3.53 2f22B1 TRP 25 HB3 0.00 -0.17 0.10 -0.04 3.23 3.12 2f22B1 TRP 25 HD1 0.06 -0.06 -0.26 -0.04 7.22 6.92 2f22B1 TRP 25 HE1 0.12 0.52 -0.17 -0.04 10.20 10.63 2f22B1 TRP 25 HE3 0.12 -0.03 0.04 -0.04 7.59 7.68 2f22B1 TRP 25 HZ2 -0.01 0.44 0.12 -0.04 7.44 7.94 2f22B1 TRP 25 HZ3 0.08 -0.12 0.05 -0.04 7.13 7.10 2f22B1 TRP 25 HH2 -0.03 -0.09 0.02 -0.04 7.19 7.05 2f22B1 ASP 26 H 0.13 0.21 -0.34 -0.55 8.40 7.85 2f22B1 ASP 26 HA 0.08 0.11 0.95 -0.75 4.63 5.01 2f22B1 ASP 26 HB2 0.05 0.08 0.02 -0.04 2.71 2.81 2f22B1 ASP 26 HB3 0.05 0.03 0.16 -0.04 2.70 2.90 2f22B1 ILE 27 H 0.07 0.28 -0.23 -0.55 8.25 7.83 2f22B1 ILE 27 HA 0.03 0.00 0.76 -0.75 4.18 4.21 2f22B1 ILE 27 HB 0.05 0.00 0.12 -0.04 1.89 2.02 2f22B1 ILE 27 HG12 0.02 0.00 0.01 -0.04 1.49 1.47 2f22B1 ILE 27 HG13 0.03 0.00 -0.14 -0.04 1.21 1.06 2f22B1 ILE 27 HG23 0.02 -0.00 -0.24 -0.04 0.93 0.66 2f22B1 ILE 27 HD13 0.02 -0.00 0.05 -0.04 0.88 0.91 2f22B1 GLN 28 H 0.02 0.20 0.11 -0.55 8.47 8.25 2f22B1 GLN 28 HA 0.02 0.04 0.57 -0.75 4.36 4.23 2f22B1 GLN 28 HB2 0.01 -0.04 0.07 -0.04 2.15 2.15 2f22B1 GLN 28 HB3 0.00 0.03 0.02 -0.04 2.02 2.03 2f22B1 GLN 28 HG2 -0.01 0.10 -0.13 -0.04 2.40 2.31 2f22B1 GLN 28 HG3 0.00 -0.11 -0.01 -0.04 2.39 2.24 2f22B1 GLN 28 HE21 -0.01 -0.03 -0.03 -0.04 6.97 6.86 2f22B1 GLN 28 HE22 -0.02 0.47 0.03 -0.04 7.69 8.14 2f22B1 LEU 29 H 0.01 0.13 0.09 -0.55 8.37 8.05 2f22B1 LEU 29 HA 0.00 0.13 0.42 -0.75 4.35 4.15 2f22B1 LEU 29 HB2 -0.01 -0.07 0.09 -0.04 1.64 1.60 2f22B1 LEU 29 HB3 -0.00 0.10 -0.02 -0.04 1.64 1.67 2f22B1 LEU 29 HG 0.05 0.05 0.05 -0.04 1.64 1.75 2f22B1 LEU 29 HD13 0.09 -0.00 -0.07 -0.04 0.93 0.90 2f22B1 LEU 29 HD23 0.03 0.00 -0.11 -0.04 0.89 0.77 2f22B1 ILE 30 H -0.04 0.16 0.12 -0.55 8.25 7.94 2f22B1 ILE 30 HA -0.03 0.27 0.66 -0.75 4.18 4.33 2f22B1 ILE 30 HB -0.04 0.00 0.08 -0.04 1.89 1.89 2f22B1 ILE 30 HG12 -0.12 -0.03 -0.01 -0.04 1.49 1.29 2f22B1 ILE 30 HG13 -0.09 -0.19 -0.14 -0.04 1.21 0.75 2f22B1 ILE 30 HG23 -0.04 0.02 -0.18 -0.04 0.93 0.69 2f22B1 ILE 30 HD13 -0.11 0.03 -0.09 -0.04 0.88 0.67 2f22B1 PRO 31 HA -0.02 0.10 0.32 -0.51 4.44 4.32 2f22B1 PRO 31 HB2 -0.02 0.02 -0.02 -0.04 2.28 2.23 2f22B1 PRO 31 HB3 -0.01 0.03 0.07 -0.04 2.02 2.07 2f22B1 PRO 31 HG2 -0.01 0.05 0.06 -0.04 2.03 2.09 2f22B1 PRO 31 HG3 -0.01 0.06 0.04 -0.04 2.03 2.07 2f22B1 PRO 31 HD2 -0.02 0.09 0.18 -0.04 3.68 3.89 2f22B1 PRO 31 HD3 -0.02 0.20 0.17 -0.04 3.65 3.96 2f22B1 GLU 32 H -0.05 0.05 -0.37 -0.55 8.60 7.69 2f22B1 GLU 32 HA -0.03 0.11 0.33 -0.75 4.29 3.95 2f22B1 GLU 32 HB2 -0.06 -0.02 -0.04 -0.04 2.09 1.93 2f22B1 GLU 32 HB3 -0.05 0.01 0.04 -0.04 1.99 1.95 2f22B1 GLU 32 HG2 -0.03 0.02 -0.00 -0.04 2.34 2.29 2f22B1 GLU 32 HG3 -0.03 0.03 -0.02 -0.04 2.34 2.28 2f22B1 LEU 33 H -0.06 0.39 -0.27 -0.55 8.37 7.88 2f22B1 LEU 33 HA -0.04 0.16 0.93 -0.75 4.35 4.64 2f22B1 LEU 33 HB2 -0.23 -0.04 -0.03 -0.04 1.64 1.30 2f22B1 LEU 33 HB3 -0.20 0.01 0.04 -0.04 1.64 1.44 2f22B1 LEU 33 HG -0.18 -0.12 -0.39 -0.04 1.64 0.91 2f22B1 LEU 33 HD13 -0.79 0.00 -0.15 -0.04 0.93 -0.05 2f22B1 LEU 33 HD23 -0.09 0.06 -0.03 -0.04 0.89 0.79 2f22B1 GLY 34 H 0.04 0.08 0.10 -0.55 8.43 8.10 2f22B1 GLY 34 HA2 0.01 0.15 0.60 -0.51 4.01 4.26 2f22B1 GLY 34 HA3 0.01 -0.03 0.35 -0.51 4.01 3.83 2f22B1 THR 35 H -0.00 0.07 0.12 -0.55 8.28 7.92 2f22B1 THR 35 HA 0.02 0.25 0.48 -0.75 4.39 4.39 2f22B1 THR 35 HB 0.01 0.22 0.09 -0.04 4.32 4.59 2f22B1 THR 35 HG23 0.02 0.04 -0.27 -0.04 1.22 0.96 2f22B1 LEU 36 H -0.09 0.29 0.19 -0.55 8.37 8.22 2f22B1 LEU 36 HA -0.71 0.10 0.46 -0.75 4.35 3.45 2f22B1 LEU 36 HB2 -0.27 -0.01 0.17 -0.04 1.64 1.48 2f22B1 LEU 36 HB3 -1.17 -0.00 -0.02 -0.04 1.64 0.41 2f22B1 LEU 36 HG -0.07 0.02 0.06 -0.04 1.64 1.61 2f22B1 LEU 36 HD13 0.06 0.04 -0.08 -0.04 0.93 0.92 2f22B1 LEU 36 HD23 -0.38 0.00 -0.00 -0.04 0.89 0.47 2f22B1 ARG 37 H -0.15 0.69 0.09 -0.55 8.46 8.53 2f22B1 ARG 37 HA -0.26 0.05 0.50 -0.75 4.34 3.87 2f22B1 ARG 37 HB2 0.20 0.05 0.05 -0.04 1.90 2.16 2f22B1 ARG 37 HB3 0.04 -0.01 0.04 -0.04 1.80 1.83 2f22B1 ARG 37 HG2 0.07 -0.04 -0.11 -0.04 1.67 1.56 2f22B1 ARG 37 HG3 0.24 -0.03 0.06 -0.04 1.67 1.90 2f22B1 ARG 37 HD2 0.10 0.03 -0.05 -0.04 3.22 3.26 2f22B1 ARG 37 HD3 0.15 0.01 -0.02 -0.04 3.22 3.32 2f22B1 LYS 38 H -0.12 0.11 -0.29 -0.55 8.42 7.57 2f22B1 LYS 38 HA -0.04 0.00 0.35 -0.75 4.32 3.88 2f22B1 LYS 38 HB2 -0.03 0.00 0.10 -0.04 1.87 1.90 2f22B1 LYS 38 HB3 -0.06 0.14 0.05 -0.04 1.79 1.87 2f22B1 LYS 38 HG2 -0.05 0.03 -0.18 -0.04 1.46 1.22 2f22B1 LYS 38 HG3 -0.02 -0.00 0.04 -0.04 1.46 1.44 2f22B1 LYS 38 HD2 -0.01 -0.00 0.03 -0.04 1.69 1.67 2f22B1 LYS 38 HD3 -0.02 -0.06 0.04 -0.04 1.68 1.60 2f22B1 LYS 38 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.91 2f22B1 LYS 38 HE3 -0.02 0.00 -0.01 -0.04 2.99 2.92 2f22B1 LEU 39 H -0.31 0.52 -0.25 -0.55 8.37 7.78 2f22B1 LEU 39 HA -0.18 0.04 0.42 -0.75 4.35 3.87 2f22B1 LEU 39 HB2 -0.51 0.03 0.07 -0.04 1.64 1.18 2f22B1 LEU 39 HB3 -0.81 0.14 0.20 -0.04 1.64 1.14 2f22B1 LEU 39 HG -0.23 -0.03 -0.31 -0.04 1.64 1.04 2f22B1 LEU 39 HD13 -0.32 -0.01 0.03 -0.04 0.93 0.60 2f22B1 LEU 39 HD23 -0.92 0.01 -0.02 -0.04 0.89 -0.08 2f22B1 PHE 40 H -0.54 0.60 -0.09 -0.55 8.34 7.76 2f22B1 PHE 40 HA -0.19 0.04 0.31 -0.75 4.62 4.03 2f22B1 PHE 40 HB2 -0.28 0.04 0.15 -0.04 3.15 3.02 2f22B1 PHE 40 HB3 -0.25 -0.05 0.02 -0.04 3.06 2.74 2f22B1 PHE 40 HD2 -0.73 -0.05 -0.06 -0.04 7.28 6.39 2f22B1 PHE 40 HE2 -1.50 0.03 -0.08 -0.04 7.38 5.79 2f22B1 PHE 40 HZ -0.53 0.07 -0.32 -0.04 7.32 6.51 2f22B1 ILE 41 H 0.01 0.59 -0.09 -0.55 8.25 8.21 2f22B1 ILE 41 HA 0.05 -0.01 0.50 -0.75 4.18 3.96 2f22B1 ILE 41 HB 0.03 0.06 0.16 -0.04 1.89 2.10 2f22B1 ILE 41 HG12 0.06 -0.05 0.06 -0.04 1.49 1.52 2f22B1 ILE 41 HG13 0.06 0.07 0.09 -0.04 1.21 1.38 2f22B1 ILE 41 HG23 0.04 -0.01 -0.08 -0.04 0.93 0.85 2f22B1 ILE 41 HD13 0.05 -0.03 -0.06 -0.04 0.88 0.80 2f22B1 HIS 42 H 0.09 0.51 -0.20 -0.55 8.41 8.26 2f22B1 HIS 42 HA 0.02 0.01 0.48 -0.75 4.63 4.39 2f22B1 HIS 42 HB2 -0.02 -0.02 0.12 -0.04 3.26 3.31 2f22B1 HIS 42 HB3 -0.10 0.17 0.24 -0.04 3.20 3.47 2f22B1 HIS 42 HD2 -0.44 0.02 -0.04 -0.04 6.97 6.46 2f22B1 HIS 42 HE1 0.14 0.01 -0.01 -0.04 7.75 7.84 2f22B1 ILE 43 H 0.02 0.64 -0.04 -0.55 8.25 8.32 2f22B1 ILE 43 HA -0.06 0.01 0.45 -0.75 4.18 3.83 2f22B1 ILE 43 HB 0.02 0.07 0.17 -0.04 1.89 2.11 2f22B1 ILE 43 HG12 -0.06 0.16 0.07 -0.04 1.49 1.61 2f22B1 ILE 43 HG13 -0.00 -0.03 -0.03 -0.04 1.21 1.11 2f22B1 ILE 43 HG23 0.02 -0.01 -0.09 -0.04 0.93 0.81 2f22B1 ILE 43 HD13 -0.03 -0.01 0.01 -0.04 0.88 0.80 2f22B1 VAL 44 H 0.01 0.57 -0.13 -0.55 8.24 8.13 2f22B1 VAL 44 HA -0.00 0.05 0.40 -0.75 4.13 3.82 2f22B1 VAL 44 HB 0.01 0.11 0.14 -0.04 2.12 2.34 2f22B1 VAL 44 HG13 0.00 -0.02 -0.11 -0.04 0.97 0.80 2f22B1 VAL 44 HG23 -0.00 0.05 -0.11 -0.04 0.95 0.85 2f22B1 ARG 45 H -0.01 0.52 -0.13 -0.55 8.46 8.29 2f22B1 ARG 45 HA -0.03 0.00 0.42 -0.75 4.34 3.98 2f22B1 ARG 45 HB2 0.02 0.00 0.14 -0.04 1.90 2.02 2f22B1 ARG 45 HB3 0.00 0.00 0.25 -0.04 1.80 2.01 2f22B1 ARG 45 HG2 0.03 0.03 -0.12 -0.04 1.67 1.58 2f22B1 ARG 45 HG3 -0.02 0.00 0.10 -0.04 1.67 1.72 2f22B1 ARG 45 HD2 0.10 0.00 -0.05 -0.04 3.22 3.23 2f22B1 ARG 45 HD3 0.06 0.04 -0.24 -0.04 3.22 3.03 2f22B1 VAL 46 H -0.11 0.65 -0.10 -0.55 8.24 8.13 2f22B1 VAL 46 HA -0.14 0.04 0.40 -0.75 4.13 3.67 2f22B1 VAL 46 HB -0.06 0.09 0.16 -0.04 2.12 2.26 2f22B1 VAL 46 HG13 -0.10 -0.01 -0.10 -0.04 0.97 0.72 2f22B1 VAL 46 HG23 -0.16 0.03 0.05 -0.04 0.95 0.82 2f22B1 ARG 47 H 0.01 0.63 -0.02 -0.55 8.46 8.53 2f22B1 ARG 47 HA 0.17 -0.01 0.48 -0.75 4.34 4.23 2f22B1 ARG 47 HB2 0.03 0.09 0.23 -0.04 1.90 2.20 2f22B1 ARG 47 HB3 0.07 0.02 0.07 -0.04 1.80 1.92 2f22B1 ARG 47 HG2 0.14 -0.07 0.07 -0.04 1.67 1.77 2f22B1 ARG 47 HG3 0.10 0.12 0.14 -0.04 1.67 1.99 2f22B1 ARG 47 HD2 0.03 -0.01 -0.02 -0.04 3.22 3.18 2f22B1 ARG 47 HD3 0.06 -0.02 0.01 -0.04 3.22 3.23 2f22B1 ASP 48 H -0.04 0.58 -0.17 -0.55 8.40 8.23 2f22B1 ASP 48 HA -0.04 -0.00 0.47 -0.75 4.63 4.30 2f22B1 ASP 48 HB2 -0.06 0.13 0.18 -0.04 2.71 2.91 2f22B1 ASP 48 HB3 -0.06 -0.06 0.05 -0.04 2.70 2.59 2f22B1 VAL 49 H -0.22 0.48 -0.14 -0.55 8.24 7.80 2f22B1 VAL 49 HA -0.30 0.03 0.53 -0.75 4.13 3.63 2f22B1 VAL 49 HB -0.82 0.14 0.16 -0.04 2.12 1.56 2f22B1 VAL 49 HG13 -1.44 -0.04 -0.30 -0.04 0.97 -0.85 2f22B1 VAL 49 HG23 -0.41 0.08 -0.02 -0.04 0.95 0.56 2f22B1 TYR 50 H -0.28 0.58 -0.07 -0.55 8.29 7.97 2f22B1 TYR 50 HA -0.15 0.02 0.53 -0.75 4.56 4.20 2f22B1 TYR 50 HB2 -0.03 0.13 0.16 -0.04 3.06 3.27 2f22B1 TYR 50 HB3 -0.07 -0.05 0.01 -0.04 2.98 2.83 2f22B1 TYR 50 HD2 -0.00 -0.01 -0.05 -0.04 7.15 7.05 2f22B1 TYR 50 HE2 0.09 -0.01 -0.09 -0.04 6.85 6.81 2f22B1 ARG 51 H -0.02 0.56 -0.12 -0.55 8.46 8.33 2f22B1 ARG 51 HA -0.08 0.01 0.42 -0.75 4.34 3.94 2f22B1 ARG 51 HB2 -0.00 0.02 0.07 -0.04 1.90 1.94 2f22B1 ARG 51 HB3 -0.03 0.09 0.18 -0.04 1.80 2.00 2f22B1 ARG 51 HG2 -0.01 -0.03 -0.24 -0.04 1.67 1.35 2f22B1 ARG 51 HG3 0.02 0.06 -0.17 -0.04 1.67 1.53 2f22B1 ARG 51 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 2f22B1 ARG 51 HD3 0.00 -0.03 -0.09 -0.04 3.22 3.06 2f22B1 ASP 52 H -0.08 0.58 -0.14 -0.55 8.40 8.21 2f22B1 ASP 52 HA -0.04 0.01 0.44 -0.75 4.63 4.29 2f22B1 ASP 52 HB2 -0.12 0.11 0.18 -0.04 2.71 2.84 2f22B1 ASP 52 HB3 -0.07 -0.02 0.07 -0.04 2.70 2.63 2f22B1 GLY 53 H -0.10 0.44 -0.29 -0.55 8.43 7.93 2f22B1 GLY 53 HA2 -0.11 0.20 0.19 -0.51 4.01 3.79 2f22B1 GLY 53 HA3 -0.08 0.02 0.11 -0.51 4.01 3.55 2f22B1 LEU 54 H -0.10 0.59 -0.15 -0.55 8.37 8.16 2f22B1 LEU 54 HA -0.06 -0.00 0.48 -0.75 4.35 4.02 2f22B1 LEU 54 HB2 -0.15 0.14 0.13 -0.04 1.64 1.72 2f22B1 LEU 54 HB3 -0.09 0.00 -0.06 -0.04 1.64 1.44 2f22B1 LEU 54 HG -0.26 0.01 -0.01 -0.04 1.64 1.34 2f22B1 LEU 54 HD13 -1.00 -0.03 -0.13 -0.04 0.93 -0.27 2f22B1 LEU 54 HD23 -0.17 -0.01 -0.06 -0.04 0.89 0.61 2f22B1 LYS 55 H -0.01 0.39 -0.23 -0.55 8.42 8.01 2f22B1 LYS 55 HA 0.10 0.02 0.38 -0.75 4.32 4.07 2f22B1 LYS 55 HB2 0.01 0.07 0.19 -0.04 1.87 2.10 2f22B1 LYS 55 HB3 0.04 -0.05 -0.02 -0.04 1.79 1.72 2f22B1 LYS 55 HG2 0.05 -0.04 0.02 -0.04 1.46 1.45 2f22B1 LYS 55 HG3 0.02 0.13 0.05 -0.04 1.46 1.61 2f22B1 LYS 55 HD2 0.00 -0.02 -0.05 -0.04 1.69 1.59 2f22B1 LYS 55 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.62 2f22B1 LYS 55 HE2 0.06 -0.01 -0.03 -0.04 2.99 2.97 2f22B1 LYS 55 HE3 0.03 -0.01 -0.09 -0.04 2.99 2.88 2f22B1 THR 56 H -0.01 0.47 -0.08 -0.55 8.28 8.10 2f22B1 THR 56 HA 0.09 0.14 0.72 -0.75 4.39 4.59 2f22B1 THR 56 HB -0.01 -0.05 0.10 -0.04 4.32 4.32 2f22B1 THR 56 HG23 -0.01 -0.00 0.02 -0.04 1.22 1.20 2f22B1 GLY 57 H -0.21 0.46 -0.13 -0.55 8.43 8.00 2f22B1 GLY 57 HA2 -1.10 0.01 0.39 -0.51 4.01 2.80 2f22B1 GLY 57 HA3 -0.78 0.09 0.70 -0.51 4.01 3.51 2f22B1 SER 58 H -0.16 0.16 -0.11 -0.55 8.46 7.80 2f22B1 SER 58 HA -0.17 0.16 0.89 -0.75 4.49 4.61 2f22B1 SER 58 HB2 -0.12 0.01 -0.23 -0.04 3.95 3.57 2f22B1 SER 58 HB3 -0.09 -0.04 -0.06 -0.04 3.93 3.70 2f22B1 ILE 59 H -0.11 0.82 0.20 -0.55 8.25 8.61 2f22B1 ILE 59 HA -0.15 0.03 0.60 -0.75 4.18 3.91 2f22B1 ILE 59 HB -0.01 0.13 0.11 -0.04 1.89 2.07 2f22B1 ILE 59 HG12 0.02 -0.01 -0.05 -0.04 1.49 1.41 2f22B1 ILE 59 HG13 -0.04 -0.03 -0.14 -0.04 1.21 0.96 2f22B1 ILE 59 HG23 -0.14 -0.04 -0.24 -0.04 0.93 0.47 2f22B1 ILE 59 HD13 0.16 -0.01 -0.11 -0.04 0.88 0.89 2f22B1 LYS 60 H -0.24 0.17 0.06 -0.55 8.42 7.85 2f22B1 LYS 60 HA -0.06 0.22 0.93 -0.75 4.32 4.66 2f22B1 LYS 60 HB2 -0.12 -0.06 0.15 -0.04 1.87 1.80 2f22B1 LYS 60 HB3 -0.06 0.02 0.03 -0.04 1.79 1.73 2f22B1 LYS 60 HG2 -0.09 0.10 -0.37 -0.04 1.46 1.06 2f22B1 LYS 60 HG3 -0.06 -0.04 -0.09 -0.04 1.46 1.22 2f22B1 LYS 60 HD2 -0.04 -0.01 -0.05 -0.04 1.69 1.55 2f22B1 LYS 60 HD3 -0.06 0.24 -0.41 -0.04 1.68 1.40 2f22B1 LYS 60 HE2 -0.04 -0.05 -0.07 -0.04 2.99 2.79 2f22B1 LYS 60 HE3 -0.04 0.01 -0.11 -0.04 2.99 2.81 2f22B1 PHE 61 H 0.08 0.17 -0.01 -0.55 8.34 8.02 2f22B1 PHE 61 HA -0.09 0.08 0.53 -0.75 4.62 4.39 2f22B1 PHE 61 HB2 -0.05 0.02 0.05 -0.04 3.15 3.12 2f22B1 PHE 61 HB3 -0.05 0.02 0.03 -0.04 3.06 3.01 2f22B1 PHE 61 HD2 -0.09 0.09 -0.03 -0.04 7.28 7.21 2f22B1 PHE 61 HE2 -0.17 -0.01 -0.05 -0.04 7.38 7.11 2f22B1 PHE 61 HZ -0.65 -0.01 -0.05 -0.04 7.32 6.57 2f22B1 PRO 62 HA 0.29 0.00 0.33 -0.51 4.44 4.56 2f22B1 PRO 62 HB2 0.07 0.04 -0.08 -0.04 2.28 2.27 2f22B1 PRO 62 HB3 0.07 -0.00 0.07 -0.04 2.02 2.11 2f22B1 PRO 62 HG2 0.03 0.13 0.09 -0.04 2.03 2.24 2f22B1 PRO 62 HG3 0.03 0.01 0.07 -0.04 2.03 2.10 2f22B1 PRO 62 HD2 0.03 0.13 0.12 -0.04 3.68 3.92 2f22B1 PRO 62 HD3 0.05 0.08 0.31 -0.04 3.65 4.05 2f22B1 GLY 63 H -0.01 0.19 0.06 -0.55 8.43 8.13 2f22B1 GLY 63 HA2 -0.10 0.09 0.35 -0.51 4.01 3.84 2f22B1 GLY 63 HA3 -0.05 0.18 0.92 -0.51 4.01 4.55 2f22B1 ARG 64 H -0.04 0.12 0.17 -0.55 8.46 8.16 2f22B1 ARG 64 HA -0.01 0.12 0.62 -0.75 4.34 4.32 2f22B1 ARG 64 HB2 -0.01 -0.04 0.06 -0.04 1.90 1.86 2f22B1 ARG 64 HB3 -0.00 0.11 -0.01 -0.04 1.80 1.86 2f22B1 ARG 64 HG2 -0.02 0.02 -0.04 -0.04 1.67 1.60 2f22B1 ARG 64 HG3 -0.04 -0.05 -0.03 -0.04 1.67 1.51 2f22B1 ARG 64 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 2f22B1 ARG 64 HD3 -0.01 0.00 -0.02 -0.04 3.22 3.15 2f22B1 LEU 65 H 0.01 0.09 0.13 -0.55 8.37 8.04 2f22B1 LEU 65 HA 0.02 0.06 0.48 -0.75 4.35 4.15 2f22B1 LEU 65 HB2 0.01 -0.01 0.05 -0.04 1.64 1.65 2f22B1 LEU 65 HB3 0.02 0.03 0.08 -0.04 1.64 1.72 2f22B1 LEU 65 HG 0.01 0.00 0.06 -0.04 1.64 1.67 2f22B1 LEU 65 HD13 0.01 0.00 0.02 -0.04 0.93 0.92 2f22B1 LEU 65 HD23 0.02 0.01 0.01 -0.04 0.89 0.88 2f22B1 ALA 66 H 0.03 0.06 0.12 -0.55 8.40 8.06 2f22B1 ALA 66 HA 0.03 0.03 0.46 -0.75 4.34 4.11 2f22B1 ALA 66 HB3 0.04 0.01 0.09 -0.04 1.41 1.50 2f22B1 SER 67 H 0.05 0.07 0.15 -0.55 8.46 8.19 2f22B1 SER 67 HA 0.04 0.07 0.50 -0.75 4.49 4.34 2f22B1 SER 67 HB2 0.11 0.10 0.14 -0.04 3.95 4.26 2f22B1 SER 67 HB3 0.10 0.09 0.13 -0.04 3.93 4.21 2f22B1 ASP 68 H -0.00 0.15 0.17 -0.55 8.40 8.18 2f22B1 ASP 68 HA 0.00 0.21 0.77 -0.75 4.63 4.86 2f22B1 ASP 68 HB2 -0.02 -0.02 0.07 -0.04 2.71 2.71 2f22B1 ASP 68 HB3 -0.01 0.02 0.11 -0.04 2.70 2.78 2f22B1 GLU 69 H -0.08 -0.06 -0.11 -0.55 8.60 7.79 2f22B1 GLU 69 HA -0.13 0.25 0.82 -0.75 4.29 4.48 2f22B1 HIS 70 H -0.01 0.05 -0.08 -0.55 8.41 7.81 2f22B1 HIS 70 HA 0.01 0.20 0.84 -0.75 4.63 4.93 2f22B1 HIS 70 HB2 0.01 -0.04 0.01 -0.04 3.26 3.20 2f22B1 HIS 70 HB3 0.01 0.03 -0.05 -0.04 3.20 3.15 2f22B1 HIS 70 HD2 0.00 -0.03 -0.03 -0.04 6.97 6.87 2f22B1 HIS 70 HE1 -0.00 0.04 -0.06 -0.04 7.75 7.69 2f22B1 ARG 71 H 0.11 0.16 0.13 -0.55 8.46 8.31 2f22B1 ARG 71 HA 0.09 0.14 0.46 -0.75 4.34 4.29 2f22B1 ARG 71 HB2 0.08 -0.07 0.09 -0.04 1.90 1.96 2f22B1 ARG 71 HB3 0.10 -0.10 0.02 -0.04 1.80 1.78 2f22B1 ARG 71 HG2 0.05 0.07 0.05 -0.04 1.67 1.80 2f22B1 ARG 71 HG3 0.05 0.07 0.08 -0.04 1.67 1.83 2f22B1 ARG 71 HD2 0.04 -0.01 0.04 -0.04 3.22 3.24 2f22B1 ARG 71 HD3 0.02 0.08 0.03 -0.04 3.22 3.31 2f22B1 LEU 72 H 0.17 0.19 0.18 -0.55 8.37 8.37 2f22B1 LEU 72 HA 0.07 0.10 0.32 -0.75 4.35 4.10 2f22B1 LEU 72 HB2 0.20 0.06 0.17 -0.04 1.64 2.02 2f22B1 LEU 72 HB3 0.32 -0.00 0.15 -0.04 1.64 2.06 2f22B1 LEU 72 HG -0.03 0.02 -0.07 -0.04 1.64 1.51 2f22B1 LEU 72 HD13 0.06 -0.00 -0.10 -0.04 0.93 0.84 2f22B1 LEU 72 HD23 0.20 0.02 0.05 -0.04 0.89 1.12 2f22B1 LEU 73 H 0.18 0.10 -0.10 -0.55 8.37 8.01 2f22B1 LEU 73 HA -0.06 0.10 0.42 -0.75 4.35 4.06 2f22B1 LEU 73 HB2 0.20 0.03 0.08 -0.04 1.64 1.90 2f22B1 LEU 73 HB3 0.07 -0.04 0.01 -0.04 1.64 1.64 2f22B1 LEU 73 HG 0.01 -0.00 -0.13 -0.04 1.64 1.47 2f22B1 LEU 73 HD13 0.00 0.04 -0.12 -0.04 0.93 0.81 2f22B1 LEU 73 HD23 0.05 0.02 -0.04 -0.04 0.89 0.88 2f22B1 ASP 74 H 0.05 0.06 -0.31 -0.55 8.40 7.65 2f22B1 ASP 74 HA -0.01 0.10 0.48 -0.75 4.63 4.44 2f22B1 ASP 74 HB2 0.04 0.08 0.07 -0.04 2.71 2.85 2f22B1 ASP 74 HB3 -0.02 0.03 0.00 -0.04 2.70 2.68 2f22B1 GLU 75 H 0.02 0.47 -0.16 -0.55 8.60 8.39 2f22B1 GLU 75 HA -0.04 0.04 0.53 -0.75 4.29 4.06 2f22B1 GLU 75 HB2 0.02 0.06 0.09 -0.04 2.09 2.21 2f22B1 GLU 75 HB3 0.01 -0.02 -0.00 -0.04 1.99 1.93 2f22B1 GLU 75 HG2 0.08 0.04 -0.17 -0.04 2.34 2.25 2f22B1 GLU 75 HG3 0.08 -0.00 -0.09 -0.04 2.34 2.29 2f22B1 LEU 76 H -0.05 0.54 -0.10 -0.55 8.37 8.21 2f22B1 LEU 76 HA -0.05 0.02 0.53 -0.75 4.35 4.09 2f22B1 LEU 76 HB2 -0.14 0.11 0.18 -0.04 1.64 1.75 2f22B1 LEU 76 HB3 -0.13 -0.00 0.01 -0.04 1.64 1.48 2f22B1 LEU 76 HG -0.15 0.03 0.05 -0.04 1.64 1.53 2f22B1 LEU 76 HD13 -0.68 -0.03 -0.00 -0.04 0.93 0.18 2f22B1 LEU 76 HD23 -0.09 -0.01 0.02 -0.04 0.89 0.77 2f22B1 GLU 77 H -0.04 0.37 -0.19 -0.55 8.60 8.19 2f22B1 GLU 77 HA -0.02 0.05 0.41 -0.75 4.29 3.97 2f22B1 GLU 77 HB2 -0.03 0.01 0.13 -0.04 2.09 2.16 2f22B1 GLU 77 HB3 -0.03 0.04 0.13 -0.04 1.99 2.09 2f22B1 GLU 77 HG2 -0.01 -0.04 -0.01 -0.04 2.34 2.23 2f22B1 GLU 77 HG3 -0.01 0.04 -0.06 -0.04 2.34 2.27 2f22B1 ARG 78 H -0.04 0.56 -0.03 -0.55 8.46 8.40 2f22B1 ARG 78 HA -0.04 0.01 0.41 -0.75 4.34 3.97 2f22B1 ARG 78 HB2 -0.09 -0.00 0.11 -0.04 1.90 1.88 2f22B1 ARG 78 HB3 -0.06 0.00 0.16 -0.04 1.80 1.86 2f22B1 ARG 78 HG2 -0.05 -0.02 -0.28 -0.04 1.67 1.29 2f22B1 ARG 78 HG3 -0.08 -0.02 -0.00 -0.04 1.67 1.53 2f22B1 ARG 78 HD2 -0.08 -0.01 -0.06 -0.04 3.22 3.03 2f22B1 ARG 78 HD3 -0.18 -0.03 -0.04 -0.04 3.22 2.93 2f22B1 SER 79 H -0.02 0.62 -0.20 -0.55 8.46 8.31 2f22B1 SER 79 HA 0.00 -0.03 0.17 -0.75 4.49 3.88 2f22B1 SER 79 HB2 0.01 -0.09 0.13 -0.04 3.95 3.96 2f22B1 SER 79 HB3 -0.01 -0.03 0.12 -0.04 3.93 3.97 2f22B1 GLU 81 HA 0.06 -0.12 0.33 -0.75 4.29 3.81 2f22B1 GLU 81 HB2 -0.00 0.07 0.12 -0.04 2.09 2.24 2f22B1 GLU 81 HB3 0.01 -0.08 -0.03 -0.04 1.99 1.85 2f22B1 GLU 81 HG2 0.02 -0.08 0.06 -0.04 2.34 2.29 2f22B1 GLU 81 HG3 0.01 0.18 0.13 -0.04 2.34 2.61 2f22B1 GLU 82 H 0.03 0.85 -0.40 -0.55 8.60 8.54 2f22B1 GLU 82 HA 0.08 0.01 0.46 -0.75 4.29 4.09 2f22B1 GLU 82 HB2 0.02 0.09 0.05 -0.04 2.09 2.21 2f22B1 GLU 82 HB3 0.03 -0.06 0.01 -0.04 1.99 1.92 2f22B1 GLU 82 HG2 -0.03 -0.05 -0.01 -0.04 2.34 2.20 2f22B1 GLU 82 HG3 -0.02 0.15 0.03 -0.04 2.34 2.46 2f22B1 LEU 83 H 0.08 0.55 0.21 -0.55 8.37 8.65 2f22B1 LEU 83 HA 0.03 0.04 0.54 -0.75 4.35 4.21 2f22B1 LEU 83 HB2 0.08 0.10 0.13 -0.04 1.64 1.91 2f22B1 LEU 83 HB3 0.13 0.03 0.13 -0.04 1.64 1.88 2f22B1 LEU 83 HG 0.33 -0.05 -0.23 -0.04 1.64 1.65 2f22B1 LEU 83 HD13 -0.08 -0.01 -0.05 -0.04 0.93 0.76 2f22B1 LEU 83 HD23 0.22 -0.00 0.02 -0.04 0.89 1.08 2f22B1 VAL 84 H 0.15 0.20 -0.14 -0.55 8.24 7.91 2f22B1 VAL 84 HA 0.26 -0.00 0.45 -0.75 4.13 4.08 2f22B1 VAL 84 HB 0.13 0.17 0.10 -0.04 2.12 2.49 2f22B1 VAL 84 HG13 0.11 -0.01 -0.12 -0.04 0.97 0.91 2f22B1 VAL 84 HG23 0.11 -0.01 -0.04 -0.04 0.95 0.97 2f22B1 PHE 85 H 0.25 0.56 -0.20 -0.55 8.34 8.40 2f22B1 PHE 85 HA 0.05 -0.01 0.42 -0.75 4.62 4.33 2f22B1 PHE 85 HB2 0.03 0.07 0.13 -0.04 3.15 3.34 2f22B1 PHE 85 HB3 0.02 0.11 0.14 -0.04 3.06 3.28 2f22B1 PHE 85 HD2 0.02 0.02 -0.06 -0.04 7.28 7.21 2f22B1 PHE 85 HE2 0.01 -0.00 -0.03 -0.04 7.38 7.32 2f22B1 PHE 85 HZ 0.01 -0.00 -0.02 -0.04 7.32 7.27 2f22B1 GLU 86 H 0.13 0.51 -0.17 -0.55 8.60 8.52 2f22B1 GLU 86 HA -0.05 0.01 0.40 -0.75 4.29 3.90 2f22B1 GLU 86 HB2 -0.08 0.07 0.19 -0.04 2.09 2.23 2f22B1 GLU 86 HB3 -0.07 -0.05 0.03 -0.04 1.99 1.86 2f22B1 GLU 86 HG2 0.10 0.23 0.12 -0.04 2.34 2.75 2f22B1 GLU 86 HG3 0.01 0.04 0.06 -0.04 2.34 2.40 2f22B1 PHE 87 H 0.12 0.48 -0.16 -0.55 8.34 8.22 2f22B1 PHE 87 HA 0.00 0.03 0.47 -0.75 4.62 4.36 2f22B1 PHE 87 HB2 0.01 0.09 0.19 -0.04 3.15 3.40 2f22B1 PHE 87 HB3 -0.01 -0.02 -0.04 -0.04 3.06 2.95 2f22B1 PHE 87 HD2 0.01 0.02 -0.04 -0.04 7.28 7.24 2f22B1 PHE 87 HE2 -0.01 -0.01 -0.05 -0.04 7.38 7.27 2f22B1 PHE 87 HZ -0.09 -0.00 -0.26 -0.04 7.32 6.93 2f22B1 LYS 88 H 0.04 0.45 -0.17 -0.55 8.42 8.18 2f22B1 LYS 88 HA 0.00 0.04 0.39 -0.75 4.32 4.00 2f22B1 LYS 88 HB2 -0.20 0.13 0.18 -0.04 1.87 1.94 2f22B1 LYS 88 HB3 -0.12 -0.05 0.01 -0.04 1.79 1.59 2f22B1 LYS 88 HG2 0.01 -0.07 0.05 -0.04 1.46 1.40 2f22B1 LYS 88 HG3 0.04 0.13 0.03 -0.04 1.46 1.62 2f22B1 LYS 88 HD2 0.03 0.02 -0.01 -0.04 1.69 1.69 2f22B1 LYS 88 HD3 -0.00 0.01 0.01 -0.04 1.68 1.66 2f22B1 LYS 88 HE2 0.05 0.00 -0.01 -0.04 2.99 2.99 2f22B1 LYS 88 HE3 0.03 -0.14 0.01 -0.04 2.99 2.85 2f22B1 GLN 89 H -0.20 0.30 -0.27 -0.55 8.47 7.75 2f22B1 GLN 89 HA -0.16 0.00 0.52 -0.75 4.36 3.96 2f22B1 GLN 89 HB2 -0.24 0.00 0.08 -0.04 2.15 1.94 2f22B1 GLN 89 HB3 -0.68 0.00 0.06 -0.04 2.02 1.36 2f22B1 GLN 89 HG2 -0.18 0.03 0.00 -0.04 2.40 2.22 2f22B1 GLN 89 HG3 -0.10 0.00 -0.32 -0.04 2.39 1.94 2f22B1 GLN 89 HE21 0.11 -0.05 -0.03 -0.04 6.97 6.96 2f22B1 GLN 89 HE22 0.05 0.03 -0.05 -0.04 7.69 7.68 2f22B1 THR 90 H -0.03 0.31 -0.22 -0.55 8.28 7.79 2f22B1 THR 90 HA -0.04 -0.03 0.30 -0.75 4.39 3.86 2f22B1 THR 90 HB 0.02 0.21 0.18 -0.04 4.32 4.68 2f22B1 THR 90 HG23 0.09 0.05 -0.02 -0.04 1.22 1.31 2f22B1 THR 91 H -0.15 0.07 0.23 -0.55 8.28 7.87 2f22B1 THR 91 HA -0.03 0.24 0.75 -0.75 4.39 4.60 2f22B1 THR 91 HB -0.08 -0.05 0.19 -0.04 4.32 4.34 2f22B1 THR 91 HG23 -0.07 0.04 -0.05 -0.04 1.22 1.10 2f22B1 PHE 92 H 0.02 0.03 0.12 -0.55 8.34 7.95 2f22B1 PHE 92 HA 0.01 0.06 0.63 -0.75 4.62 4.57 2f22B1 PHE 92 HB2 0.00 0.00 0.08 -0.04 3.15 3.20 2f22B1 PHE 92 HB3 0.02 0.04 -0.00 -0.04 3.06 3.08 2f22B1 PHE 92 HD2 0.00 0.01 0.13 -0.04 7.28 7.39 2f22B1 PHE 92 HE2 0.00 0.09 -0.11 -0.04 7.38 7.32 2f22B1 PHE 92 HZ 0.00 0.07 -0.17 -0.04 7.32 7.18 2f22B1 ASN 93 H 0.20 0.12 0.23 -0.55 8.53 8.53 2f22B1 ASN 93 HA 0.09 0.20 0.81 -0.75 4.76 5.10 2f22B1 ASN 93 HB2 0.08 -0.02 0.09 -0.04 2.88 2.99 2f22B1 ASN 93 HB3 0.05 -0.04 0.04 -0.04 2.79 2.81 2f22B1 ASN 93 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 2f22B1 ASN 93 HD22 0.06 -0.03 0.07 -0.04 7.74 7.80 2f22B1 SER 94 H 0.15 0.18 0.16 -0.55 8.46 8.40 2f22B1 SER 94 HA 0.09 0.00 0.80 -0.75 4.49 4.62 2f22B1 SER 94 HB2 0.17 0.00 -0.12 -0.04 3.95 3.95 2f22B1 SER 94 HB3 0.08 0.00 -0.25 -0.04 3.93 3.72 2f22B1 ILE 95 H 0.05 0.65 0.26 -0.55 8.25 8.66 2f22B1 ILE 95 HA -0.20 0.31 0.93 -0.75 4.18 4.46 2f22B1 ILE 95 HB -0.03 -0.09 0.03 -0.04 1.89 1.76 2f22B1 ILE 95 HG12 -0.01 -0.13 -0.46 -0.04 1.49 0.85 2f22B1 ILE 95 HG13 -0.05 -0.02 -0.22 -0.04 1.21 0.87 2f22B1 ILE 95 HG23 -0.13 0.05 -0.34 -0.04 0.93 0.47 2f22B1 ILE 95 HD13 -0.24 0.10 -0.09 -0.04 0.88 0.61 2f22B1 LYS 96 H -0.22 0.74 0.29 -0.55 8.42 8.68 2f22B1 LYS 96 HA -0.69 0.19 0.57 -0.75 4.32 3.63 2f22B1 LYS 96 HB2 -0.42 -0.04 0.12 -0.04 1.87 1.49 2f22B1 LYS 96 HB3 -0.25 -0.04 0.21 -0.04 1.79 1.67 2f22B1 LYS 96 HG2 -0.30 0.13 -0.00 -0.04 1.46 1.25 2f22B1 LYS 96 HG3 -0.89 0.06 0.02 -0.04 1.46 0.61 2f22B1 GLY 98 HA2 -0.03 0.02 0.22 -0.51 4.01 3.72 2f22B1 GLY 98 HA3 -0.02 -0.13 0.32 -0.51 4.01 3.66 2f22B1 GLU 99 H -0.02 0.07 0.14 -0.55 8.60 8.25 2f22B1 GLU 99 HA -0.00 0.15 0.62 -0.75 4.29 4.30 2f22B1 ASN 100 H -0.05 0.06 -0.18 -0.55 8.53 7.82 2f22B1 ASN 100 HA 0.12 0.15 0.62 -0.75 4.76 4.90 2f22B1 ASN 100 HB2 0.00 0.01 -0.03 -0.04 2.88 2.82 2f22B1 ASN 100 HB3 0.05 0.02 0.03 -0.04 2.79 2.84 2f22B1 ASN 100 HD21 0.02 0.00 -0.02 -0.04 7.03 6.99 2f22B1 ASN 100 HD22 0.01 0.02 -0.03 -0.04 7.74 7.71 2f22B1 TYR 101 H 0.21 0.19 0.16 -0.55 8.29 8.30 2f22B1 TYR 101 HA -0.00 0.30 0.87 -0.75 4.56 4.98 2f22B1 TYR 101 HB2 0.00 -0.03 0.05 -0.04 3.06 3.04 2f22B1 TYR 101 HB3 -0.00 -0.05 -0.11 -0.04 2.98 2.78 2f22B1 TYR 101 HD2 -0.01 -0.08 -0.25 -0.04 7.15 6.76 2f22B1 TYR 101 HE2 -0.01 0.04 -0.08 -0.04 6.85 6.76 2f22B1 LEU 102 H 0.04 0.76 0.29 -0.55 8.37 8.91 2f22B1 LEU 102 HA 0.06 0.00 0.87 -0.75 4.35 4.52 2f22B1 LEU 102 HB2 0.02 0.00 0.13 -0.04 1.64 1.76 2f22B1 LEU 102 HB3 0.03 0.00 -0.07 -0.04 1.64 1.56 2f22B1 LEU 102 HG 0.03 0.00 -0.06 -0.04 1.64 1.57 2f22B1 LEU 102 HD13 0.03 0.02 -0.28 -0.04 0.93 0.66 2f22B1 LEU 102 HD23 0.04 -0.02 -0.10 -0.04 0.89 0.77 2f22B1 SER 103 H 0.05 0.15 0.14 -0.55 8.46 8.26 2f22B1 SER 103 HA 0.06 0.24 0.82 -0.75 4.49 4.87 2f22B1 SER 103 HB2 0.04 0.06 0.21 -0.04 3.95 4.22 2f22B1 SER 103 HB3 0.04 -0.01 0.18 -0.04 3.93 4.10 2f22B1 ILE 104 H 0.07 0.38 0.12 -0.55 8.25 8.27 2f22B1 ILE 104 HA 0.12 0.06 0.15 -0.75 4.18 3.76 2f22B1 ILE 104 HB 0.09 0.03 0.12 -0.04 1.89 2.09 2f22B1 ILE 104 HG12 0.10 0.04 -0.09 -0.04 1.49 1.50 2f22B1 ILE 104 HG13 0.12 0.20 -0.01 -0.04 1.21 1.48 2f22B1 ILE 104 HG23 0.23 0.01 0.06 -0.04 0.93 1.18 2f22B1 ILE 104 HD13 0.12 -0.05 -0.33 -0.04 0.88 0.58 2f22B1 GLU 106 HA 0.00 -0.03 0.31 -0.75 4.29 3.82 2f22B1 GLU 106 HB2 0.03 -0.01 0.11 -0.04 2.09 2.18 2f22B1 GLU 106 HB3 0.02 0.01 -0.02 -0.04 1.99 1.96 2f22B1 GLU 106 HG2 0.01 0.04 0.08 -0.04 2.34 2.43 2f22B1 GLU 106 HG3 0.02 0.01 0.12 -0.04 2.34 2.44 2f22B1 LEU 107 H 0.05 0.67 -0.83 -0.55 8.37 7.71 2f22B1 LEU 107 HA -0.05 -0.01 0.44 -0.75 4.35 3.98 2f22B1 LEU 107 HB2 0.02 -0.00 -0.03 -0.04 1.64 1.59 2f22B1 LEU 107 HB3 0.14 0.13 0.07 -0.04 1.64 1.94 2f22B1 LEU 107 HG 0.08 -0.03 -0.22 -0.04 1.64 1.43 2f22B1 LEU 107 HD13 -0.36 -0.03 0.00 -0.04 0.93 0.50 2f22B1 LEU 107 HD23 -0.06 0.02 -0.10 -0.04 0.89 0.71 2f22B1 LEU 108 H 0.07 0.76 0.30 -0.55 8.37 8.96 2f22B1 LEU 108 HA -0.25 0.01 0.47 -0.75 4.35 3.82 2f22B1 LEU 108 HB2 -0.43 0.11 0.13 -0.04 1.64 1.41 2f22B1 LEU 108 HB3 -0.14 0.01 0.02 -0.04 1.64 1.49 2f22B1 LEU 108 HG -0.44 -0.10 0.04 -0.04 1.64 1.10 2f22B1 LEU 108 HD13 -0.46 0.01 0.02 -0.04 0.93 0.45 2f22B1 LEU 108 HD23 -0.13 -0.01 -0.24 -0.04 0.89 0.46 2f22B1 GLY 109 H -0.04 0.18 -0.35 -0.55 8.43 7.67 2f22B1 GLY 109 HA2 -0.04 0.01 0.36 -0.51 4.01 3.84 2f22B1 GLY 109 HA3 -0.03 0.09 0.25 -0.51 4.01 3.81 2f22B1 THR 110 H -0.04 0.59 -0.08 -0.55 8.28 8.21 2f22B1 THR 110 HA -0.00 -0.01 0.44 -0.75 4.39 4.06 2f22B1 THR 110 HB -0.15 0.14 0.19 -0.04 4.32 4.46 2f22B1 THR 110 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.04 2f22B1 VAL 111 H -0.08 0.58 -0.19 -0.55 8.24 7.99 2f22B1 VAL 111 HA 0.07 0.01 0.37 -0.75 4.13 3.82 2f22B1 VAL 111 HB 0.03 0.11 0.18 -0.04 2.12 2.40 2f22B1 VAL 111 HG13 0.16 -0.02 -0.11 -0.04 0.97 0.95 2f22B1 VAL 111 HG23 -0.05 0.04 0.01 -0.04 0.95 0.91 2f22B1 ILE 112 H -0.01 0.57 -0.07 -0.55 8.25 8.19 2f22B1 ILE 112 HA 0.02 0.00 0.43 -0.75 4.18 3.89 2f22B1 ILE 112 HB -0.02 0.09 0.14 -0.04 1.89 2.06 2f22B1 ILE 112 HG12 0.00 -0.01 -0.06 -0.04 1.49 1.37 2f22B1 ILE 112 HG13 -0.06 0.12 0.06 -0.04 1.21 1.29 2f22B1 ILE 112 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.78 2f22B1 ILE 112 HD13 -0.05 -0.04 -0.19 -0.04 0.88 0.56 2f22B1 GLN 113 H 0.01 0.70 -0.09 -0.55 8.47 8.55 2f22B1 GLN 113 HA -0.02 -0.00 0.41 -0.75 4.36 3.99 2f22B1 GLN 113 HB2 0.00 0.09 0.11 -0.04 2.15 2.32 2f22B1 GLN 113 HB3 0.03 0.07 0.11 -0.04 2.02 2.19 2f22B1 GLN 113 HG2 -0.00 -0.05 -0.07 -0.04 2.40 2.24 2f22B1 GLN 113 HG3 -0.02 -0.02 0.04 -0.04 2.39 2.35 2f22B1 GLN 113 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.90 2f22B1 GLN 113 HE22 -0.01 -0.02 -0.02 -0.04 7.69 7.60 2f22B1 HIS 114 H 0.15 0.64 -0.20 -0.55 8.41 8.45 2f22B1 HIS 114 HA -0.01 -0.03 0.44 -0.75 4.63 4.28 2f22B1 HIS 114 HB2 0.11 0.07 0.13 -0.04 3.26 3.53 2f22B1 HIS 114 HB3 0.12 0.14 0.17 -0.04 3.20 3.58 2f22B1 HIS 114 HD2 0.06 -0.02 0.04 -0.04 6.97 7.01 2f22B1 HIS 114 HE1 -0.08 -0.01 -0.06 -0.04 7.75 7.56 2f22B1 GLU 115 H 0.07 0.54 -0.07 -0.55 8.60 8.60 2f22B1 GLU 115 HA -0.04 -0.02 0.52 -0.75 4.29 3.99 2f22B1 GLU 115 HB2 -0.02 0.10 0.12 -0.04 2.09 2.26 2f22B1 GLU 115 HB3 -0.03 0.11 -0.01 -0.04 1.99 2.01 2f22B1 GLU 115 HG2 0.09 0.24 0.08 -0.04 2.34 2.71 2f22B1 GLU 115 HG3 0.04 -0.08 -0.14 -0.04 2.34 2.12 2f22B1 GLY 116 H -0.08 0.55 -0.15 -0.55 8.43 8.20 2f22B1 GLY 116 HA2 -0.28 -0.01 0.38 -0.51 4.01 3.60 2f22B1 GLY 116 HA3 -0.18 0.06 0.31 -0.51 4.01 3.69 2f22B1 ILE 117 H -0.12 0.63 -0.04 -0.55 8.25 8.17 2f22B1 ILE 117 HA -0.12 -0.01 0.45 -0.75 4.18 3.74 2f22B1 ILE 117 HB -0.23 0.12 0.21 -0.04 1.89 1.95 2f22B1 ILE 117 HG12 -0.08 -0.05 0.05 -0.04 1.49 1.37 2f22B1 ILE 117 HG13 -0.07 0.13 0.08 -0.04 1.21 1.31 2f22B1 ILE 117 HG23 -0.24 -0.02 -0.10 -0.04 0.93 0.53 2f22B1 ILE 117 HD13 -0.01 -0.02 -0.05 -0.04 0.88 0.76 2f22B1 HIS 118 H -0.18 0.56 -0.11 -0.55 8.41 8.14 2f22B1 HIS 118 HA 0.11 -0.02 0.50 -0.75 4.63 4.46 2f22B1 HIS 118 HB2 -0.09 0.16 0.18 -0.04 3.26 3.47 2f22B1 HIS 118 HB3 0.04 -0.08 0.08 -0.04 3.20 3.20 2f22B1 HIS 118 HD2 -0.78 0.06 -0.01 -0.04 6.97 6.20 2f22B1 HIS 118 HE1 0.05 -0.01 -0.00 -0.04 7.75 7.73 2f22B1 GLN 119 H -0.06 0.60 -0.09 -0.55 8.47 8.38 2f22B1 GLN 119 HA 0.14 -0.04 0.50 -0.75 4.36 4.21 2f22B1 GLN 119 HB2 -0.44 0.13 0.20 -0.04 2.15 1.99 2f22B1 GLN 119 HB3 -1.07 -0.08 0.01 -0.04 2.02 0.84 2f22B1 GLN 119 HG2 -0.24 -0.09 0.07 -0.04 2.40 2.11 2f22B1 GLN 119 HG3 -0.10 0.09 0.13 -0.04 2.39 2.47 2f22B1 GLN 119 HE21 -0.18 0.01 0.06 -0.04 6.97 6.83 2f22B1 GLN 119 HE22 -0.09 0.03 0.10 -0.04 7.69 7.69 2f22B1 GLY 120 H -0.15 0.70 -0.05 -0.55 8.43 8.39 2f22B1 GLY 120 HA2 -0.08 0.01 0.50 -0.51 4.01 3.93 2f22B1 GLY 120 HA3 -0.09 0.07 0.32 -0.51 4.01 3.80 2f22B1 GLN 121 H 0.05 0.63 -0.05 -0.55 8.47 8.56 2f22B1 GLN 121 HA -0.00 0.02 0.49 -0.75 4.36 4.12 2f22B1 GLN 121 HB2 0.20 0.10 0.20 -0.04 2.15 2.61 2f22B1 GLN 121 HB3 -0.12 -0.08 0.00 -0.04 2.02 1.78 2f22B1 GLN 121 HG2 -0.02 -0.05 0.05 -0.04 2.40 2.34 2f22B1 GLN 121 HG3 -0.02 0.21 0.09 -0.04 2.39 2.64 2f22B1 GLN 121 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 2f22B1 GLN 121 HE22 -0.02 -0.00 -0.01 -0.04 7.69 7.62 2f22B1 TYR 122 H 0.38 0.61 -0.13 -0.55 8.29 8.59 2f22B1 TYR 122 HA 0.09 -0.04 0.45 -0.75 4.56 4.31 2f22B1 TYR 122 HB2 0.25 0.20 0.16 -0.04 3.06 3.63 2f22B1 TYR 122 HB3 0.13 -0.06 0.08 -0.04 2.98 3.09 2f22B1 TYR 122 HD2 0.05 0.14 0.06 -0.04 7.15 7.36 2f22B1 TYR 122 HE2 -0.03 0.01 -0.05 -0.04 6.85 6.73 2f22B1 TYR 123 H 0.43 0.58 -0.17 -0.55 8.29 8.58 2f22B1 TYR 123 HA 0.38 -0.02 0.51 -0.75 4.56 4.68 2f22B1 TYR 123 HB2 0.24 0.01 0.12 -0.04 3.06 3.39 2f22B1 TYR 123 HB3 0.09 0.22 0.19 -0.04 2.98 3.44 2f22B1 TYR 123 HD2 0.17 0.01 -0.07 -0.04 7.15 7.22 2f22B1 TYR 123 HE2 0.09 -0.01 -0.05 -0.04 6.85 6.85 2f22B1 VAL 124 H 0.19 0.46 -0.23 -0.55 8.24 8.10 2f22B1 VAL 124 HA -0.12 0.03 0.43 -0.75 4.13 3.72 2f22B1 VAL 124 HB 0.01 0.13 0.15 -0.04 2.12 2.37 2f22B1 VAL 124 HG13 -0.01 -0.02 -0.07 -0.04 0.97 0.83 2f22B1 VAL 124 HG23 0.18 0.04 0.07 -0.04 0.95 1.21 2f22B1 ALA 125 H -0.07 0.39 -0.07 -0.55 8.40 8.11 2f22B1 ALA 125 HA -0.07 0.02 0.31 -0.75 4.34 3.85 2f22B1 ALA 125 HB3 -0.15 -0.00 0.03 -0.04 1.41 1.25 2f22B1 LEU 126 H 0.02 0.73 -0.14 -0.55 8.37 8.43 2f22B1 LEU 126 HA -0.01 -0.03 0.48 -0.75 4.35 4.04 2f22B1 LEU 126 HB2 -0.03 0.07 0.13 -0.04 1.64 1.76 2f22B1 LEU 126 HB3 -0.05 0.23 -0.06 -0.04 1.64 1.71 2f22B1 LEU 126 HG 0.11 0.11 0.06 -0.04 1.64 1.87 2f22B1 LEU 126 HD13 -0.19 0.01 -0.08 -0.04 0.93 0.63 2f22B1 LEU 126 HD23 0.03 -0.04 -0.05 -0.04 0.89 0.79 2f22B1 LYS 127 H -0.18 0.57 -0.10 -0.55 8.42 8.16 2f22B1 LYS 127 HA -0.10 0.00 0.43 -0.75 4.32 3.90 2f22B1 LYS 127 HB2 -0.24 0.00 0.16 -0.04 1.87 1.75 2f22B1 LYS 127 HB3 -0.13 0.00 0.01 -0.04 1.79 1.63 2f22B1 LYS 127 HG2 -0.47 0.10 0.11 -0.04 1.46 1.16 2f22B1 LYS 127 HG3 -0.73 0.00 0.02 -0.04 1.46 0.70 2f22B1 LYS 127 HD2 -0.09 0.00 0.02 -0.04 1.69 1.58 2f22B1 LYS 127 HD3 -0.09 0.00 -0.01 -0.04 1.68 1.54 2f22B1 LYS 127 HE2 -0.00 0.00 -0.01 -0.04 2.99 2.94 2f22B1 LYS 127 HE3 -0.05 0.00 -0.00 -0.04 2.99 2.91 2f22B1 GLN 128 H -0.07 0.58 -0.17 -0.55 8.47 8.26 2f22B1 GLN 128 HA -0.03 0.06 0.41 -0.75 4.36 4.04 2f22B1 GLN 128 HB2 -0.04 0.05 0.07 -0.04 2.15 2.19 2f22B1 GLN 128 HB3 -0.03 -0.03 0.08 -0.04 2.02 2.00 2f22B1 GLN 128 HG2 -0.03 -0.03 0.01 -0.04 2.40 2.31 2f22B1 GLN 128 HG3 -0.05 0.12 0.08 -0.04 2.39 2.50 2f22B1 GLN 128 HE21 -0.01 -0.04 -0.01 -0.04 6.97 6.87 2f22B1 GLN 128 HE22 -0.01 -0.00 -0.00 -0.04 7.69 7.64 2f22B1 SER 129 H -0.03 0.34 -0.31 -0.55 8.46 7.91 2f22B1 SER 129 HA -0.01 0.17 0.81 -0.75 4.49 4.70 2f22B1 SER 129 HB2 0.00 -0.07 0.15 -0.04 3.95 3.99 2f22B1 SER 129 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2f22B1 GLY 130 H -0.02 0.31 -0.31 -0.55 8.43 7.86 2f22B1 GLY 130 HA2 -0.02 0.02 0.27 -0.51 4.01 3.77 2f22B1 GLY 130 HA3 -0.01 0.04 0.51 -0.51 4.01 4.04 2f22B1 ILE 131 H -0.02 0.33 -0.08 -0.55 8.25 7.94 2f22B1 ILE 131 HA -0.01 0.06 0.65 -0.75 4.18 4.13 2f22B1 ILE 131 HB -0.01 -0.05 0.08 -0.04 1.89 1.88 2f22B1 ILE 131 HG12 0.02 -0.02 -0.04 -0.04 1.49 1.41 2f22B1 ILE 131 HG13 0.01 0.09 -0.21 -0.04 1.21 1.06 2f22B1 ILE 131 HG23 -0.00 0.04 -0.10 -0.04 0.93 0.82 2f22B1 ILE 131 HD13 0.04 -0.02 -0.03 -0.04 0.88 0.83 2f22B1 ASN 132 H -0.02 0.09 0.13 -0.55 8.53 8.19 2f22B1 ASN 132 HA -0.02 0.02 0.34 -0.75 4.76 4.34 2f22B1 ASN 132 HB2 -0.03 -0.03 0.06 -0.04 2.88 2.84 2f22B1 ASN 132 HB3 -0.03 0.08 -0.03 -0.04 2.79 2.78 2f22B1 ASN 132 HD21 -0.00 -0.00 0.03 -0.04 7.03 7.02 2f22B1 ASN 132 HD22 -0.01 -0.01 0.03 -0.04 7.74 7.71 2f22B1 LEU 133 H -0.03 0.06 0.10 -0.55 8.37 7.96 2f22B1 LEU 133 HA -0.28 0.13 0.53 -0.75 4.35 3.98 2f22B1 LEU 133 HB2 0.05 -0.06 -0.03 -0.04 1.64 1.56 2f22B1 LEU 133 HB3 -0.02 0.01 -0.01 -0.04 1.64 1.58 2f22B1 LEU 133 HG 0.04 -0.00 0.03 -0.04 1.64 1.66 2f22B1 LEU 133 HD13 0.39 -0.00 -0.07 -0.04 0.93 1.21 2f22B1 LEU 133 HD23 0.03 0.03 -0.00 -0.04 0.89 0.91 2f22B1 PRO 134 HA -0.20 0.11 0.46 -0.51 4.44 4.30 2f22B1 PRO 134 HB2 -0.76 -0.13 -0.05 -0.04 2.28 1.30 2f22B1 PRO 134 HB3 -0.28 0.06 -0.04 -0.04 2.02 1.71 2f22B1 PRO 134 HG2 -1.20 0.03 -0.09 -0.04 2.03 0.72 2f22B1 PRO 134 HG3 -0.49 0.14 -0.11 -0.04 2.03 1.53 2f22B1 PRO 134 HD2 -2.02 0.06 0.14 -0.04 3.68 1.83 2f22B1 PRO 134 HD3 -0.79 0.24 0.16 -0.04 3.65 3.21 2f22B1 LYS 135 H -0.04 0.20 0.15 -0.55 8.42 8.17 2f22B1 LYS 135 HA 0.05 0.14 0.24 -0.75 4.32 4.00 2f22B1 LYS 135 HB2 0.03 -0.02 0.13 -0.04 1.87 1.97 2f22B1 LYS 135 HB3 0.05 0.03 0.04 -0.04 1.79 1.87 2f22B1 LYS 135 HG2 0.02 0.05 0.05 -0.04 1.46 1.53 2f22B1 LYS 135 HG3 -0.00 0.03 0.10 -0.04 1.46 1.55 2f22B1 LYS 135 HD2 0.01 -0.01 0.04 -0.04 1.69 1.68 2f22B1 LYS 135 HD3 0.02 0.01 0.02 -0.04 1.68 1.69 2f22B1 LYS 135 HE2 0.00 0.03 0.03 -0.04 2.99 3.00 2f22B1 LYS 135 HE3 0.01 0.01 0.01 -0.04 2.99 2.98 2f22B1 GLN 136 H 0.11 0.11 -0.17 -0.55 8.47 7.98 2f22B1 GLN 136 HA 0.17 0.00 0.39 -0.75 4.36 4.17 2f22B1 GLN 136 HB2 0.14 0.00 0.05 -0.04 2.15 2.30 2f22B1 GLN 136 HB3 0.29 0.00 -0.03 -0.04 2.02 2.24 2f22B1 GLN 136 HG2 0.32 -0.02 -0.20 -0.04 2.40 2.45 2f22B1 GLN 136 HG3 0.18 0.00 -0.01 -0.04 2.39 2.52 2f22B1 GLN 136 HE21 -0.16 0.03 -0.03 -0.04 6.97 6.77 2f22B1 GLN 136 HE22 0.01 -0.04 -0.03 -0.04 7.69 7.60 2f22B1 TRP 137 H 0.48 0.31 -0.40 -0.55 7.97 7.81 2f22B1 TRP 137 HA 0.21 0.09 0.31 -0.75 4.62 4.48 2f22B1 TRP 137 HB2 0.10 0.19 -0.03 -0.04 3.23 3.45 2f22B1 TRP 137 HB3 0.10 0.03 -0.09 -0.04 3.23 3.23 2f22B1 TRP 137 HD1 0.02 -0.21 -0.16 -0.04 7.22 6.83 2f22B1 TRP 137 HE1 -0.05 0.04 -0.11 -0.04 10.20 10.04 2f22B1 TRP 137 HE3 0.15 0.00 -0.03 -0.04 7.59 7.67 2f22B1 TRP 137 HZ2 -0.01 0.02 0.04 -0.04 7.44 7.45 2f22B1 TRP 137 HZ3 0.16 -0.01 -0.03 -0.04 7.13 7.21 2f22B1 TRP 137 HH2 0.08 -0.01 0.06 -0.04 7.19 7.29 2f22B1 VAL 138 H 0.27 0.30 -0.28 -0.55 8.24 7.98 2f22B1 VAL 138 HA 0.23 0.04 0.52 -0.75 4.13 4.17 2f22B1 VAL 138 HB 0.14 0.10 0.11 -0.04 2.12 2.42 2f22B1 VAL 138 HG13 0.14 0.00 -0.10 -0.04 0.97 0.97 2f22B1 VAL 138 HG23 0.16 0.02 -0.07 -0.04 0.95 1.01 2f22B1 GLN 139 H 0.15 0.48 -0.01 -0.55 8.47 8.55 2f22B1 GLN 139 HA 0.07 0.06 0.29 -0.75 4.36 4.02 2f22B1 GLN 139 HB2 0.10 -0.09 0.12 -0.04 2.15 2.24 2f22B1 GLN 139 HB3 0.06 0.01 -0.03 -0.04 2.02 2.01 2f22B1 GLN 139 HG2 0.07 0.01 -0.01 -0.04 2.40 2.43 2f22B1 GLN 139 HG3 0.09 0.07 0.05 -0.04 2.39 2.56 2f22B1 GLN 139 HE21 0.05 -0.03 -0.06 -0.04 6.97 6.89 2f22B1 GLN 139 HE22 0.05 0.03 -0.04 -0.04 7.69 7.70 2f22B1 ASP 140 H 0.15 0.61 -0.06 -0.55 8.40 8.55 2f22B1 ASP 140 HA -0.20 0.13 0.58 -0.75 4.63 4.39 2f22B1 ASP 140 HB2 0.36 0.14 0.07 -0.04 2.71 3.24 2f22B1 ASP 140 HB3 -0.25 -0.01 -0.04 -0.04 2.70 2.36 2f22B1 TRP 141 H 0.16 0.22 -0.26 -0.55 7.97 7.55 2f22B1 TRP 141 HA -0.12 0.20 0.85 -0.75 4.62 4.79 2f22B1 TRP 141 HB2 -0.04 0.16 0.09 -0.04 3.23 3.40 2f22B1 TRP 141 HB3 -0.08 -0.03 0.12 -0.04 3.23 3.20 2f22B1 TRP 141 HD1 0.01 -0.01 -0.12 -0.04 7.22 7.06 2f22B1 TRP 141 HE1 0.26 -0.02 -0.12 -0.04 10.20 10.28 2f22B1 TRP 141 HE3 -0.08 0.02 0.02 -0.04 7.59 7.51 2f22B1 TRP 141 HZ2 0.09 -0.02 -0.06 -0.04 7.44 7.40 2f22B1 TRP 141 HZ3 -0.06 -0.02 -0.01 -0.04 7.13 7.00 2f22B1 TRP 141 HH2 -0.05 -0.03 -0.03 -0.04 7.19 7.04 2f22B1 HIS 142 H -0.23 0.22 -0.30 -0.55 8.41 7.55 2f22B1 HIS 142 HA 0.13 0.15 0.23 -0.75 4.63 4.38 2f22B1 HIS 142 HB2 0.07 0.09 -0.14 -0.04 3.26 3.25 2f22B1 HIS 142 HB3 0.07 -0.05 0.03 -0.04 3.20 3.21 2f22B1 HIS 142 HD2 -0.02 -0.01 -0.19 -0.04 6.97 6.70 2f22B1 HIS 142 HE1 0.01 -0.03 0.00 -0.04 7.75 7.69