============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 16 rings ring int. center anis. iso. PHE 19 1.000 35.829 5.822 21.402 -99.200 -91.000 HIS 26 0.900 36.777 16.697 19.534 -99.200 -91.000 TRP 31 1.040 39.107 9.498 32.089 -99.200 -91.000 TRP6 31 1.020 36.819 9.271 31.459 -99.200 -91.000 TYR 38 0.840 30.698 -0.600 32.264 -99.200 -91.000 TYR 51 0.840 20.549 7.295 17.513 -99.200 -91.000 HIS 60 0.900 39.007 5.522 43.425 -99.200 -91.000 TRP 71 1.040 27.537 1.963 17.788 -99.200 -91.000 TRP6 71 1.020 27.185 -0.263 18.513 -99.200 -91.000 PHE 82 1.000 36.279 14.717 28.418 -99.200 -91.000 TRP 94 1.040 28.189 19.938 22.434 -99.200 -91.000 TRP6 94 1.020 26.570 18.439 23.322 -99.200 -91.000 PHE 110 1.000 23.932 18.312 30.957 -99.200 -91.000 HIS 120 0.900 14.214 9.782 36.369 -99.200 -91.000 PHE 124 1.000 16.173 11.827 29.903 -99.200 -91.000 PHE 126 1.000 13.096 13.453 24.310 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xs0B1 GLN 1 HA 0.69 -0.09 0.18 -0.75 4.36 4.38 1xs0B1 GLN 1 HB2 0.20 0.01 0.10 -0.04 2.15 2.42 1xs0B1 GLN 1 HB3 0.13 0.02 0.08 -0.04 2.02 2.21 1xs0B1 GLN 1 HG2 0.11 0.02 -0.10 -0.04 2.40 2.40 1xs0B1 GLN 1 HG3 0.31 -0.13 0.03 -0.04 2.39 2.56 1xs0B1 GLN 1 HE21 -0.21 0.05 0.05 -0.04 6.97 6.81 1xs0B1 GLN 1 HE22 -0.31 -0.05 0.01 -0.04 7.69 7.31 1xs0B1 ASP 2 H 0.17 0.14 0.02 -0.55 8.40 8.18 1xs0B1 ASP 2 HA -0.05 -0.01 0.23 -0.75 4.63 4.04 1xs0B1 ASP 2 HB2 0.06 0.06 -0.08 -0.04 2.71 2.71 1xs0B1 ASP 2 HB3 0.03 0.02 0.19 -0.04 2.70 2.91 1xs0B1 ASP 3 H -0.03 -0.56 -0.09 -0.55 8.40 7.17 1xs0B1 ASP 3 HA -0.04 0.08 0.40 -0.75 4.63 4.32 1xs0B1 ASP 3 HB2 0.02 -0.01 -0.05 -0.04 2.71 2.63 1xs0B1 ASP 3 HB3 0.00 0.00 0.17 -0.04 2.70 2.83 1xs0B1 LEU 4 H -0.03 -0.13 -0.16 -0.55 8.37 7.50 1xs0B1 LEU 4 HA -0.07 0.21 0.93 -0.75 4.35 4.66 1xs0B1 LEU 4 HB2 0.10 0.01 -0.12 -0.04 1.64 1.60 1xs0B1 LEU 4 HB3 0.08 0.09 0.19 -0.04 1.64 1.96 1xs0B1 LEU 4 HG 0.12 -0.02 -0.16 -0.04 1.64 1.54 1xs0B1 LEU 4 HD13 -0.14 0.00 0.02 -0.04 0.93 0.77 1xs0B1 LEU 4 HD23 0.42 -0.00 -0.04 -0.04 0.89 1.22 1xs0B1 THR 5 H -0.17 0.26 -0.04 -0.55 8.28 7.78 1xs0B1 THR 5 HA -0.14 0.34 0.73 -0.75 4.39 4.57 1xs0B1 THR 5 HB -0.48 0.07 0.10 -0.04 4.32 3.96 1xs0B1 THR 5 HG23 -0.72 0.03 -0.26 -0.04 1.22 0.23 1xs0B1 ILE 6 H -0.06 0.28 0.05 -0.55 8.25 7.97 1xs0B1 ILE 6 HA -0.07 0.07 0.42 -0.75 4.18 3.85 1xs0B1 ILE 6 HB 0.05 0.06 0.00 -0.04 1.89 1.96 1xs0B1 ILE 6 HG12 0.14 0.01 -0.13 -0.04 1.49 1.47 1xs0B1 ILE 6 HG13 0.06 -0.08 -0.14 -0.04 1.21 1.01 1xs0B1 ILE 6 HG23 0.15 0.05 -0.21 -0.04 0.93 0.87 1xs0B1 ILE 6 HD13 0.13 0.03 -0.33 -0.04 0.88 0.67 1xs0B1 SER 7 H -0.16 0.05 -0.20 -0.55 8.46 7.60 1xs0B1 SER 7 HA -0.27 0.25 0.48 -0.75 4.49 4.20 1xs0B1 SER 7 HB2 -0.12 0.22 0.12 -0.04 3.95 4.13 1xs0B1 SER 7 HB3 -0.08 0.10 0.07 -0.04 3.93 3.98 1xs0B1 SER 8 H -0.22 0.00 -0.36 -0.55 8.46 7.33 1xs0B1 SER 8 HA -0.17 0.12 0.33 -0.75 4.49 4.02 1xs0B1 SER 8 HB2 -0.14 0.05 -0.01 -0.04 3.95 3.81 1xs0B1 SER 8 HB3 -0.16 -0.06 -0.10 -0.04 3.93 3.57 1xs0B1 LEU 9 H -0.29 0.37 -0.36 -0.55 8.37 7.54 1xs0B1 LEU 9 HA -0.37 0.00 0.40 -0.75 4.35 3.63 1xs0B1 LEU 9 HB2 -0.26 0.11 0.08 -0.04 1.64 1.53 1xs0B1 LEU 9 HB3 -0.23 -0.01 -0.11 -0.04 1.64 1.24 1xs0B1 LEU 9 HG -0.43 0.05 -0.07 -0.04 1.64 1.14 1xs0B1 LEU 9 HD13 -0.23 -0.01 -0.16 -0.04 0.93 0.49 1xs0B1 LEU 9 HD23 -1.46 -0.01 -0.07 -0.04 0.89 -0.68 1xs0B1 ALA 10 H -0.60 0.57 -0.19 -0.55 8.40 7.63 1xs0B1 ALA 10 HA -0.61 -0.02 0.31 -0.75 4.34 3.26 1xs0B1 ALA 10 HB3 -0.99 0.04 0.04 -0.04 1.41 0.45 1xs0B1 LYS 11 H -0.25 0.22 -0.50 -0.55 8.42 7.34 1xs0B1 LYS 11 HA -0.12 0.15 0.78 -0.75 4.32 4.38 1xs0B1 LYS 11 HB2 -0.14 0.08 0.08 -0.04 1.87 1.85 1xs0B1 LYS 11 HB3 -0.09 -0.09 -0.04 -0.04 1.79 1.52 1xs0B1 LYS 11 HG2 -0.10 -0.00 -0.04 -0.04 1.46 1.27 1xs0B1 LYS 11 HG3 -0.08 -0.07 -0.02 -0.04 1.46 1.25 1xs0B1 LYS 11 HD2 -0.11 -0.07 -0.14 -0.04 1.69 1.33 1xs0B1 LYS 11 HD3 -0.16 0.01 -0.60 -0.04 1.68 0.88 1xs0B1 LYS 11 HE2 -0.23 -0.12 -0.08 -0.04 2.99 2.52 1xs0B1 LYS 11 HE3 -0.25 0.49 0.14 -0.04 2.99 3.33 1xs0B1 GLY 12 H -0.16 0.43 -0.09 -0.55 8.43 8.06 1xs0B1 GLY 12 HA2 -0.07 -0.01 0.39 -0.51 4.01 3.81 1xs0B1 GLY 12 HA3 -0.11 0.03 0.33 -0.51 4.01 3.76 1xs0B1 GLU 13 H -0.03 0.14 0.21 -0.55 8.60 8.38 1xs0B1 GLU 13 HA -0.02 0.16 0.31 -0.75 4.29 3.99 1xs0B1 GLU 13 HB2 -0.01 0.02 0.20 -0.04 2.09 2.26 1xs0B1 GLU 13 HB3 0.00 -0.01 0.09 -0.04 1.99 2.03 1xs0B1 GLU 13 HG2 0.00 -0.00 0.03 -0.04 2.34 2.33 1xs0B1 GLU 13 HG3 0.00 0.00 0.05 -0.04 2.34 2.35 1xs0B1 THR 14 H 0.00 0.08 -0.14 -0.55 8.28 7.67 1xs0B1 THR 14 HA 0.03 0.20 0.66 -0.75 4.39 4.52 1xs0B1 THR 14 HB 0.07 0.05 0.15 -0.04 4.32 4.55 1xs0B1 THR 14 HG23 0.04 -0.00 -0.01 -0.04 1.22 1.21 1xs0B1 THR 15 H -0.02 0.30 -0.41 -0.55 8.28 7.60 1xs0B1 THR 15 HA 0.04 0.23 1.06 -0.75 4.39 4.97 1xs0B1 THR 15 HB -0.21 -0.02 0.07 -0.04 4.32 4.11 1xs0B1 THR 15 HG23 -0.12 -0.01 -0.15 -0.04 1.22 0.90 1xs0B1 LYS 16 H -0.03 0.55 0.01 -0.55 8.42 8.40 1xs0B1 LYS 16 HA 0.00 0.12 0.29 -0.75 4.32 3.98 1xs0B1 LYS 16 HB2 -0.02 0.03 0.05 -0.04 1.87 1.89 1xs0B1 LYS 16 HB3 -0.06 0.07 -0.26 -0.04 1.79 1.50 1xs0B1 LYS 16 HG2 -0.01 0.01 0.04 -0.04 1.46 1.46 1xs0B1 LYS 16 HG3 -0.00 -0.10 -0.16 -0.04 1.46 1.17 1xs0B1 LYS 16 HD2 -0.03 -0.02 -0.04 -0.04 1.69 1.56 1xs0B1 LYS 16 HD3 -0.03 0.15 -0.21 -0.04 1.68 1.54 1xs0B1 LYS 16 HE2 -0.01 0.07 0.05 -0.04 2.99 3.06 1xs0B1 LYS 16 HE3 -0.01 -0.06 -0.02 -0.04 2.99 2.86 1xs0B1 ALA 17 H 0.03 0.16 -0.25 -0.55 8.40 7.79 1xs0B1 ALA 17 HA 0.03 0.11 0.47 -0.75 4.34 4.20 1xs0B1 ALA 17 HB3 0.03 0.02 0.02 -0.04 1.41 1.44 1xs0B1 ALA 18 H 0.06 0.16 -0.29 -0.55 8.40 7.78 1xs0B1 ALA 18 HA 0.05 0.04 0.44 -0.75 4.34 4.12 1xs0B1 ALA 18 HB3 0.09 0.04 0.11 -0.04 1.41 1.62 1xs0B1 PHE 19 H 0.15 0.57 -0.16 -0.55 8.34 8.35 1xs0B1 PHE 19 HA -0.03 -0.00 0.26 -0.75 4.62 4.09 1xs0B1 PHE 19 HB2 -0.10 0.10 -0.15 -0.04 3.15 2.96 1xs0B1 PHE 19 HB3 -0.07 0.14 0.04 -0.04 3.06 3.13 1xs0B1 PHE 19 HD2 -0.09 0.02 -0.25 -0.04 7.28 6.91 1xs0B1 PHE 19 HE2 -0.10 -0.05 -0.15 -0.04 7.38 7.04 1xs0B1 PHE 19 HZ -0.11 -0.02 -0.23 -0.04 7.32 6.92 1xs0B1 ASN 20 H 0.14 0.67 -0.16 -0.55 8.53 8.63 1xs0B1 ASN 20 HA 0.07 -0.02 0.34 -0.75 4.76 4.40 1xs0B1 ASN 20 HB2 0.04 0.09 0.14 -0.04 2.88 3.11 1xs0B1 ASN 20 HB3 0.03 -0.08 -0.00 -0.04 2.79 2.69 1xs0B1 ASN 20 HD21 0.02 -0.02 -0.03 -0.04 7.03 6.96 1xs0B1 ASN 20 HD22 0.03 -0.07 -0.06 -0.04 7.74 7.60 1xs0B1 GLN 21 H 0.01 0.46 -0.36 -0.55 8.47 8.04 1xs0B1 GLN 21 HA -0.01 -0.00 0.52 -0.75 4.36 4.11 1xs0B1 GLN 21 HB2 0.01 0.03 0.12 -0.04 2.15 2.27 1xs0B1 GLN 21 HB3 0.01 0.12 0.19 -0.04 2.02 2.29 1xs0B1 GLN 21 HG2 0.02 -0.04 0.01 -0.04 2.40 2.35 1xs0B1 GLN 21 HG3 0.01 0.00 -0.12 -0.04 2.39 2.24 1xs0B1 GLN 21 HE21 -0.01 -0.03 0.03 -0.04 6.97 6.93 1xs0B1 GLN 21 HE22 -0.00 0.01 0.03 -0.04 7.69 7.69 1xs0B1 MET 22 H -0.08 0.58 -0.06 -0.55 8.47 8.36 1xs0B1 MET 22 HA -0.02 -0.04 0.36 -0.75 4.52 4.06 1xs0B1 MET 22 HB2 -0.10 0.03 0.05 -0.04 2.15 2.08 1xs0B1 MET 22 HB3 -0.37 0.14 0.10 -0.04 2.03 1.86 1xs0B1 MET 22 HG2 -0.24 -0.00 -0.40 -0.04 2.63 1.95 1xs0B1 MET 22 HG3 -0.08 -0.12 -0.22 -0.04 2.56 2.11 1xs0B1 MET 22 HE3 -0.51 0.01 -0.16 -0.04 2.10 1.39 1xs0B1 VAL 23 H -0.19 0.48 -0.30 -0.55 8.24 7.67 1xs0B1 VAL 23 HA 0.01 0.12 0.68 -0.75 4.13 4.19 1xs0B1 VAL 23 HB -0.12 -0.14 0.06 -0.04 2.12 1.87 1xs0B1 VAL 23 HG13 -0.47 0.01 -0.13 -0.04 0.97 0.35 1xs0B1 VAL 23 HG23 -0.06 0.05 -0.10 -0.04 0.95 0.80 1xs0B1 GLN 24 H -0.02 0.39 -0.51 -0.55 8.47 7.78 1xs0B1 GLN 24 HA -0.04 -0.10 0.44 -0.75 4.36 3.90 1xs0B1 GLN 24 HB2 -0.03 0.14 0.25 -0.04 2.15 2.48 1xs0B1 GLN 24 HB3 -0.04 0.13 0.22 -0.04 2.02 2.29 1xs0B1 GLN 24 HG2 -0.06 -0.02 -0.22 -0.04 2.40 2.07 1xs0B1 GLN 24 HG3 -0.04 -0.08 0.03 -0.04 2.39 2.26 1xs0B1 GLN 24 HE21 -0.02 -0.04 0.01 -0.04 6.97 6.88 1xs0B1 GLN 24 HE22 -0.03 0.01 -0.02 -0.04 7.69 7.60 1xs0B1 GLY 25 H -0.07 0.07 0.26 -0.55 8.43 8.14 1xs0B1 GLY 25 HA2 -0.10 -0.04 0.37 -0.51 4.01 3.73 1xs0B1 GLY 25 HA3 -0.18 0.12 0.52 -0.51 4.01 3.96 1xs0B1 HIS 26 H -0.03 0.52 -0.14 -0.55 8.41 8.22 1xs0B1 HIS 26 HA -0.06 0.26 0.97 -0.75 4.63 5.04 1xs0B1 HIS 26 HB2 -0.13 0.08 0.00 -0.04 3.26 3.18 1xs0B1 HIS 26 HB3 -0.14 -0.06 0.03 -0.04 3.20 2.99 1xs0B1 HIS 26 HD2 -0.08 0.13 -0.10 -0.04 6.97 6.87 1xs0B1 HIS 26 HE1 0.03 -0.02 0.01 -0.04 7.75 7.73 1xs0B1 LYS 27 H -0.04 0.01 -0.05 -0.55 8.42 7.79 1xs0B1 LYS 27 HA -0.07 -0.02 0.31 -0.75 4.32 3.78 1xs0B1 LYS 27 HB2 -0.05 -0.01 0.15 -0.04 1.87 1.92 1xs0B1 LYS 27 HB3 -0.04 -0.04 -0.00 -0.04 1.79 1.66 1xs0B1 LYS 27 HG2 -0.03 0.43 -0.65 -0.04 1.46 1.18 1xs0B1 LYS 27 HG3 -0.02 -0.04 -0.10 -0.04 1.46 1.26 1xs0B1 LYS 27 HD2 -0.03 -0.04 -0.14 -0.04 1.69 1.44 1xs0B1 LYS 27 HD3 -0.04 -0.10 -0.51 -0.04 1.68 0.99 1xs0B1 LYS 27 HE2 0.01 0.03 -0.10 -0.04 2.99 2.89 1xs0B1 LYS 27 HE3 -0.00 -0.06 -0.07 -0.04 2.99 2.82 1xs0B1 LEU 28 H -0.17 0.02 -0.14 -0.55 8.37 7.53 1xs0B1 LEU 28 HA -0.50 0.20 0.52 -0.75 4.35 3.82 1xs0B1 LEU 28 HB2 -0.31 -0.06 -0.05 -0.04 1.64 1.18 1xs0B1 LEU 28 HB3 -0.65 0.02 -0.02 -0.04 1.64 0.94 1xs0B1 LEU 28 HG -0.25 -0.04 -0.13 -0.04 1.64 1.18 1xs0B1 LEU 28 HD13 -0.31 -0.01 -0.10 -0.04 0.93 0.46 1xs0B1 LEU 28 HD23 -0.81 0.05 -0.12 -0.04 0.89 -0.03 1xs0B1 PRO 29 HA -0.12 0.09 0.42 -0.51 4.44 4.31 1xs0B1 PRO 29 HB2 -0.07 -0.12 -0.03 -0.04 2.28 2.03 1xs0B1 PRO 29 HB3 0.07 0.11 0.10 -0.04 2.02 2.26 1xs0B1 PRO 29 HG2 -0.88 -0.07 -0.00 -0.04 2.03 1.05 1xs0B1 PRO 29 HG3 0.32 0.11 0.04 -0.04 2.03 2.46 1xs0B1 PRO 29 HD2 -0.93 0.09 0.19 -0.04 3.68 2.99 1xs0B1 PRO 29 HD3 -0.25 0.24 0.18 -0.04 3.65 3.78 1xs0B1 ALA 30 H -0.04 0.18 0.14 -0.55 8.40 8.13 1xs0B1 ALA 30 HA -0.10 0.12 0.23 -0.75 4.34 3.83 1xs0B1 ALA 30 HB3 0.02 0.02 0.08 -0.04 1.41 1.49 1xs0B1 TRP 31 H 0.05 0.10 -0.35 -0.55 7.97 7.23 1xs0B1 TRP 31 HA 0.01 -0.05 0.10 -0.75 4.62 3.93 1xs0B1 TRP 31 HB2 0.03 0.10 -0.17 -0.04 3.23 3.15 1xs0B1 TRP 31 HB3 0.03 0.01 -0.01 -0.04 3.23 3.22 1xs0B1 TRP 31 HD1 0.05 -0.02 -0.04 -0.04 7.22 7.17 1xs0B1 TRP 31 HE1 0.15 0.05 -0.04 -0.04 10.20 10.32 1xs0B1 TRP 31 HE3 0.05 -0.03 -0.63 -0.04 7.59 6.94 1xs0B1 TRP 31 HZ2 0.25 0.01 -0.31 -0.04 7.44 7.35 1xs0B1 TRP 31 HZ3 0.07 -0.03 -0.43 -0.04 7.13 6.70 1xs0B1 TRP 31 HH2 0.10 0.01 -0.25 -0.04 7.19 7.01 1xs0B1 VAL 32 H -0.79 0.43 -0.51 -0.55 8.24 6.82 1xs0B1 VAL 32 HA -0.39 0.01 0.08 -0.75 4.13 3.08 1xs0B1 VAL 32 HB -0.41 0.09 -0.06 -0.04 2.12 1.70 1xs0B1 VAL 32 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.63 1xs0B1 VAL 32 HG23 -1.19 -0.02 -0.13 -0.04 0.95 -0.42 1xs0B1 MET 33 H -0.15 0.14 -0.25 -0.55 8.47 7.67 1xs0B1 MET 33 HA -0.23 0.09 0.39 -0.75 4.52 4.01 1xs0B1 MET 33 HB2 -0.08 -0.04 -0.01 -0.04 2.15 1.98 1xs0B1 MET 33 HB3 -0.16 0.03 -0.14 -0.04 2.03 1.71 1xs0B1 MET 33 HG2 -0.05 0.00 -0.15 -0.04 2.63 2.39 1xs0B1 MET 33 HG3 0.01 -0.03 -0.11 -0.04 2.56 2.38 1xs0B1 MET 33 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.96 1xs0B1 LYS 34 H -0.04 0.29 -0.07 -0.55 8.42 8.04 1xs0B1 LYS 34 HA -0.03 0.05 0.45 -0.75 4.32 4.04 1xs0B1 LYS 34 HB2 -0.01 -0.03 0.08 -0.04 1.87 1.86 1xs0B1 LYS 34 HB3 0.02 0.31 0.08 -0.04 1.79 2.16 1xs0B1 LYS 34 HG2 0.03 0.07 -0.03 -0.04 1.46 1.49 1xs0B1 LYS 34 HG3 0.02 -0.01 0.00 -0.04 1.46 1.44 1xs0B1 LYS 34 HD2 0.12 -0.17 0.01 -0.04 1.69 1.61 1xs0B1 LYS 34 HD3 0.08 0.16 0.07 -0.04 1.68 1.95 1xs0B1 LYS 34 HE2 0.06 -0.00 -0.08 -0.04 2.99 2.92 1xs0B1 LYS 34 HE3 0.12 -0.04 -0.13 -0.04 2.99 2.91 1xs0B1 GLY 35 H 0.10 0.05 -0.03 -0.55 8.43 8.00 1xs0B1 GLY 35 HA2 0.08 0.25 0.97 -0.51 4.01 4.81 1xs0B1 GLY 35 HA3 0.08 -0.05 0.27 -0.51 4.01 3.80 1xs0B1 GLY 36 H 0.20 0.23 0.07 -0.55 8.43 8.38 1xs0B1 GLY 36 HA2 0.12 0.08 0.86 -0.51 4.01 4.57 1xs0B1 GLY 36 HA3 0.45 0.07 0.25 -0.51 4.01 4.27 1xs0B1 THR 37 H -0.08 0.62 0.35 -0.55 8.28 8.63 1xs0B1 THR 37 HA 0.06 0.13 0.82 -0.75 4.39 4.65 1xs0B1 THR 37 HB -0.14 0.01 0.07 -0.04 4.32 4.22 1xs0B1 THR 37 HG23 -0.12 0.00 -0.06 -0.04 1.22 1.00 1xs0B1 TYR 38 H -0.11 0.18 0.23 -0.55 8.29 8.04 1xs0B1 TYR 38 HA 0.01 0.18 1.18 -0.75 4.56 5.18 1xs0B1 TYR 38 HB2 0.03 0.20 0.28 -0.04 3.06 3.53 1xs0B1 TYR 38 HB3 0.04 -0.06 -0.16 -0.04 2.98 2.75 1xs0B1 TYR 38 HD2 0.01 0.19 -0.17 -0.04 7.15 7.14 1xs0B1 TYR 38 HE2 0.00 0.02 -0.00 -0.04 6.85 6.83 1xs0B1 THR 39 H 0.17 0.51 0.30 -0.55 8.28 8.71 1xs0B1 THR 39 HA -0.08 0.14 0.79 -0.75 4.39 4.48 1xs0B1 THR 39 HB 0.05 -0.11 0.13 -0.04 4.32 4.35 1xs0B1 THR 39 HG23 0.01 0.07 -0.08 -0.04 1.22 1.18 1xs0B1 PRO 40 HA 0.22 0.26 0.49 -0.51 4.44 4.90 1xs0B1 PRO 40 HB2 0.05 0.07 0.05 -0.04 2.28 2.41 1xs0B1 PRO 40 HB3 0.08 0.01 0.16 -0.04 2.02 2.23 1xs0B1 PRO 40 HG2 -0.00 0.02 0.12 -0.04 2.03 2.12 1xs0B1 PRO 40 HG3 -0.01 -0.01 0.13 -0.04 2.03 2.09 1xs0B1 PRO 40 HD2 -0.01 0.09 0.21 -0.04 3.68 3.93 1xs0B1 PRO 40 HD3 -0.08 0.12 0.31 -0.04 3.65 3.95 1xs0B1 ALA 41 H 0.12 0.36 0.29 -0.55 8.40 8.63 1xs0B1 ALA 41 HA 0.10 0.19 0.56 -0.75 4.34 4.44 1xs0B1 ALA 41 HB3 0.12 -0.03 0.07 -0.04 1.41 1.53 1xs0B1 GLN 42 H 0.09 0.52 0.43 -0.55 8.47 8.96 1xs0B1 GLN 42 HA 0.06 0.13 0.86 -0.75 4.36 4.66 1xs0B1 GLN 42 HB2 0.06 -0.07 0.09 -0.04 2.15 2.19 1xs0B1 GLN 42 HB3 0.06 0.09 0.04 -0.04 2.02 2.17 1xs0B1 GLN 42 HG2 0.04 0.16 -0.15 -0.04 2.40 2.41 1xs0B1 GLN 42 HG3 0.04 -0.05 -0.21 -0.04 2.39 2.13 1xs0B1 GLN 42 HE21 0.03 -0.05 0.03 -0.04 6.97 6.94 1xs0B1 GLN 42 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 1xs0B1 THR 43 H 0.06 0.17 0.18 -0.55 8.28 8.14 1xs0B1 THR 43 HA 0.08 0.27 1.02 -0.75 4.39 5.02 1xs0B1 THR 43 HB 0.04 -0.01 0.10 -0.04 4.32 4.41 1xs0B1 THR 43 HG23 0.03 -0.02 -0.07 -0.04 1.22 1.12 1xs0B1 VAL 44 H 0.13 0.70 0.39 -0.55 8.24 8.91 1xs0B1 VAL 44 HA 0.08 0.18 0.83 -0.75 4.13 4.47 1xs0B1 VAL 44 HB 0.15 -0.09 -0.03 -0.04 2.12 2.12 1xs0B1 VAL 44 HG13 0.14 -0.04 -0.18 -0.04 0.97 0.85 1xs0B1 VAL 44 HG23 0.10 0.02 -0.29 -0.04 0.95 0.73 1xs0B1 THR 45 H 0.07 0.18 0.15 -0.55 8.28 8.12 1xs0B1 THR 45 HA 0.16 0.25 1.17 -0.75 4.39 5.22 1xs0B1 THR 45 HB 0.04 -0.07 -0.02 -0.04 4.32 4.23 1xs0B1 THR 45 HG23 0.05 0.01 -0.56 -0.04 1.22 0.68 1xs0B1 LEU 46 H 0.27 0.65 0.18 -0.55 8.37 8.92 1xs0B1 LEU 46 HA 0.21 0.19 0.97 -0.75 4.35 4.97 1xs0B1 LEU 46 HB2 0.26 -0.00 0.15 -0.04 1.64 2.01 1xs0B1 LEU 46 HB3 0.14 -0.06 0.01 -0.04 1.64 1.68 1xs0B1 LEU 46 HG 0.16 0.02 -0.24 -0.04 1.64 1.54 1xs0B1 LEU 46 HD13 -0.05 -0.03 -0.11 -0.04 0.93 0.70 1xs0B1 LEU 46 HD23 0.32 0.03 -0.12 -0.04 0.89 1.08 1xs0B1 GLY 47 H 0.13 0.82 0.26 -0.55 8.43 9.09 1xs0B1 GLY 47 HA2 0.07 0.04 0.42 -0.51 4.01 4.03 1xs0B1 GLY 47 HA3 0.07 -0.01 0.61 -0.51 4.01 4.17 1xs0B1 ASP 48 H 0.05 0.11 0.29 -0.55 8.40 8.30 1xs0B1 ASP 48 HA 0.02 0.21 0.79 -0.75 4.63 4.89 1xs0B1 ASP 48 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 1xs0B1 ASP 48 HB3 -0.00 0.01 0.06 -0.04 2.70 2.72 1xs0B1 GLU 49 H 0.06 0.27 0.10 -0.55 8.60 8.49 1xs0B1 GLU 49 HA -0.12 0.16 0.76 -0.75 4.29 4.34 1xs0B1 GLU 49 HB2 0.05 0.03 0.09 -0.04 2.09 2.22 1xs0B1 GLU 49 HB3 -0.41 0.01 0.02 -0.04 1.99 1.57 1xs0B1 GLU 49 HG2 0.00 -0.11 0.00 -0.04 2.34 2.20 1xs0B1 GLU 49 HG3 0.02 0.02 0.02 -0.04 2.34 2.36 1xs0B1 THR 50 H -0.27 0.16 0.21 -0.55 8.28 7.84 1xs0B1 THR 50 HA -0.01 0.25 1.04 -0.75 4.39 4.91 1xs0B1 THR 50 HB -0.13 -0.06 0.11 -0.04 4.32 4.19 1xs0B1 THR 50 HG23 -0.03 0.00 -0.20 -0.04 1.22 0.95 1xs0B1 TYR 51 H 0.19 0.83 0.41 -0.55 8.29 9.16 1xs0B1 TYR 51 HA -0.06 0.13 1.02 -0.75 4.56 4.90 1xs0B1 TYR 51 HB2 0.06 0.01 -0.09 -0.04 3.06 3.00 1xs0B1 TYR 51 HB3 0.07 -0.00 -0.15 -0.04 2.98 2.86 1xs0B1 TYR 51 HD2 0.04 0.08 -0.25 -0.04 7.15 6.98 1xs0B1 TYR 51 HE2 0.03 0.03 -0.13 -0.04 6.85 6.75 1xs0B1 GLN 52 H 0.17 0.86 0.43 -0.55 8.47 9.38 1xs0B1 GLN 52 HA 0.14 0.21 0.81 -0.75 4.36 4.78 1xs0B1 GLN 52 HB2 0.40 0.01 0.23 -0.04 2.15 2.75 1xs0B1 GLN 52 HB3 0.27 0.03 -0.01 -0.04 2.02 2.27 1xs0B1 GLN 52 HG2 0.04 -0.12 -0.00 -0.04 2.40 2.28 1xs0B1 GLN 52 HG3 0.23 -0.00 -0.01 -0.04 2.39 2.57 1xs0B1 GLN 52 HE21 0.05 0.01 -0.11 -0.04 6.97 6.88 1xs0B1 GLN 52 HE22 0.02 -0.08 -0.14 -0.04 7.69 7.44 1xs0B1 VAL 53 H 0.13 0.88 0.41 -0.55 8.24 9.11 1xs0B1 VAL 53 HA 0.14 0.26 1.19 -0.75 4.13 4.97 1xs0B1 VAL 53 HB 0.07 0.02 0.11 -0.04 2.12 2.28 1xs0B1 VAL 53 HG13 0.05 0.00 -0.14 -0.04 0.97 0.84 1xs0B1 VAL 53 HG23 0.11 -0.00 -0.19 -0.04 0.95 0.83 1xs0B1 MET 54 H 0.12 0.67 0.41 -0.55 8.47 9.12 1xs0B1 MET 54 HA 0.10 0.29 0.95 -0.75 4.52 5.11 1xs0B1 MET 54 HB2 0.10 -0.07 -0.04 -0.04 2.15 2.10 1xs0B1 MET 54 HB3 0.09 0.01 0.06 -0.04 2.03 2.15 1xs0B1 MET 54 HG2 0.08 0.23 -0.12 -0.04 2.63 2.78 1xs0B1 MET 54 HG3 0.14 -0.08 -0.49 -0.04 2.56 2.09 1xs0B1 MET 54 HE3 0.25 0.00 -0.19 -0.04 2.10 2.12 1xs0B1 SER 55 H 0.11 0.38 0.29 -0.55 8.46 8.70 1xs0B1 SER 55 HA 0.10 0.18 0.88 -0.75 4.49 4.89 1xs0B1 SER 55 HB2 0.03 0.14 0.22 -0.04 3.95 4.30 1xs0B1 SER 55 HB3 0.02 -0.07 -0.22 -0.04 3.93 3.62 1xs0B1 ALA 56 H 0.15 0.65 0.48 -0.55 8.40 9.13 1xs0B1 ALA 56 HA 0.14 0.12 0.80 -0.75 4.34 4.65 1xs0B1 ALA 56 HB3 0.32 -0.01 0.00 -0.04 1.41 1.68 1xs0B1 CYS 57 H -0.06 0.51 0.39 -0.55 8.50 8.80 1xs0B1 CYS 57 HA -0.44 0.14 0.93 -0.75 4.58 4.46 1xs0B1 CYS 57 HB2 -0.31 0.20 0.39 -0.04 2.97 3.20 1xs0B1 CYS 57 HB3 -0.15 0.07 0.07 -0.04 2.97 2.92 1xs0B1 LYS 58 H -0.95 0.66 0.30 -0.55 8.42 7.88 1xs0B1 LYS 58 HA -1.67 0.05 0.44 -0.75 4.32 2.38 1xs0B1 LYS 58 HB2 -0.98 0.01 0.14 -0.04 1.87 1.00 1xs0B1 LYS 58 HB3 -0.48 0.08 0.07 -0.04 1.79 1.42 1xs0B1 LYS 58 HG2 -0.29 0.16 -0.25 -0.04 1.46 1.04 1xs0B1 LYS 58 HG3 -0.53 -0.07 0.01 -0.04 1.46 0.83 1xs0B1 LYS 58 HD2 -0.01 -0.01 0.02 -0.04 1.69 1.65 1xs0B1 LYS 58 HD3 -0.11 0.01 -0.00 -0.04 1.68 1.54 1xs0B1 LYS 58 HE2 -0.01 0.05 -0.04 -0.04 2.99 2.95 1xs0B1 LYS 58 HE3 0.08 -0.06 -0.01 -0.04 2.99 2.96 1xs0B1 PRO 59 HA -0.23 -0.04 0.41 -0.51 4.44 4.07 1xs0B1 PRO 59 HB2 -0.00 0.03 0.09 -0.04 2.28 2.36 1xs0B1 PRO 59 HB3 -0.05 0.01 0.08 -0.04 2.02 2.02 1xs0B1 PRO 59 HG2 0.02 0.31 0.20 -0.04 2.03 2.51 1xs0B1 PRO 59 HG3 -0.05 -0.03 -0.03 -0.04 2.03 1.88 1xs0B1 PRO 59 HD2 -0.18 0.08 0.32 -0.04 3.68 3.85 1xs0B1 PRO 59 HD3 -0.29 0.22 0.52 -0.04 3.65 4.05 1xs0B1 HIS 60 H -0.41 0.10 0.20 -0.55 8.41 7.76 1xs0B1 HIS 60 HA -0.08 -0.02 0.39 -0.75 4.63 4.17 1xs0B1 HIS 60 HB2 -0.06 0.19 -0.06 -0.04 3.26 3.29 1xs0B1 HIS 60 HB3 -0.05 0.00 0.21 -0.04 3.20 3.32 1xs0B1 HIS 60 HD2 -0.04 0.02 -0.13 -0.04 6.97 6.78 1xs0B1 HIS 60 HE1 -0.03 0.01 0.03 -0.04 7.75 7.71 1xs0B1 ASP 61 H -0.18 0.59 -0.56 -0.55 8.40 7.70 1xs0B1 ASP 61 HA -0.07 0.12 0.47 -0.75 4.63 4.40 1xs0B1 ASP 61 HB2 -0.05 0.08 -0.16 -0.04 2.71 2.55 1xs0B1 ASP 61 HB3 -0.11 -0.04 0.16 -0.04 2.70 2.67 1xs0B1 CYS 62 H -0.16 0.09 0.04 -0.55 8.50 7.91 1xs0B1 CYS 62 HA -0.28 0.10 0.43 -0.75 4.58 4.08 1xs0B1 CYS 62 HB2 -0.21 -0.04 0.05 -0.04 2.97 2.73 1xs0B1 CYS 62 HB3 -0.15 -0.02 0.07 -0.04 2.97 2.83 1xs0B1 GLY 63 H -0.11 0.03 -0.21 -0.55 8.43 7.60 1xs0B1 GLY 63 HA2 -0.10 0.18 0.46 -0.51 4.01 4.04 1xs0B1 GLY 63 HA3 -0.08 0.01 0.27 -0.51 4.01 3.70 1xs0B1 SER 64 H -0.11 0.33 -0.39 -0.55 8.46 7.74 1xs0B1 SER 64 HA -0.05 0.15 0.85 -0.75 4.49 4.68 1xs0B1 SER 64 HB2 -0.06 0.10 0.16 -0.04 3.95 4.10 1xs0B1 SER 64 HB3 -0.02 0.01 0.02 -0.04 3.93 3.89 1xs0B1 GLN 65 H -0.13 0.30 0.14 -0.55 8.47 8.23 1xs0B1 GLN 65 HA -0.09 0.38 1.01 -0.75 4.36 4.90 1xs0B1 GLN 65 HB2 0.08 -0.14 0.19 -0.04 2.15 2.24 1xs0B1 GLN 65 HB3 0.52 0.01 0.14 -0.04 2.02 2.65 1xs0B1 GLN 65 HG2 0.11 0.19 -0.01 -0.04 2.40 2.64 1xs0B1 GLN 65 HG3 0.08 -0.04 -0.09 -0.04 2.39 2.30 1xs0B1 GLN 65 HE21 0.28 -0.04 0.03 -0.04 6.97 7.21 1xs0B1 GLN 65 HE22 0.20 0.06 0.04 -0.04 7.69 7.96 1xs0B1 ARG 66 H -0.23 0.63 0.43 -0.55 8.46 8.73 1xs0B1 ARG 66 HA 0.15 0.09 1.04 -0.75 4.34 4.87 1xs0B1 ARG 66 HB2 -0.04 0.03 0.20 -0.04 1.90 2.05 1xs0B1 ARG 66 HB3 -0.11 0.14 -0.01 -0.04 1.80 1.78 1xs0B1 ARG 66 HG2 -0.18 -0.13 -0.04 -0.04 1.67 1.29 1xs0B1 ARG 66 HG3 -0.15 0.09 -0.11 -0.04 1.67 1.47 1xs0B1 ARG 66 HD2 -0.13 0.13 -0.24 -0.04 3.22 2.94 1xs0B1 ARG 66 HD3 -0.15 -0.07 -0.34 -0.04 3.22 2.63 1xs0B1 ILE 67 H 0.22 0.68 0.50 -0.55 8.25 9.11 1xs0B1 ILE 67 HA 0.05 0.27 1.07 -0.75 4.18 4.82 1xs0B1 ILE 67 HB 0.35 -0.02 -0.13 -0.04 1.89 2.05 1xs0B1 ILE 67 HG12 0.09 0.03 -0.07 -0.04 1.49 1.49 1xs0B1 ILE 67 HG13 0.14 0.08 0.03 -0.04 1.21 1.42 1xs0B1 ILE 67 HG23 0.28 -0.00 -0.09 -0.04 0.93 1.08 1xs0B1 ILE 67 HD13 0.00 -0.02 -0.13 -0.04 0.88 0.68 1xs0B1 ALA 68 H 0.02 0.63 0.48 -0.55 8.40 8.98 1xs0B1 ALA 68 HA 0.06 0.30 1.05 -0.75 4.34 4.99 1xs0B1 ALA 68 HB3 0.00 -0.04 0.10 -0.04 1.41 1.43 1xs0B1 VAL 69 H 0.09 0.70 0.37 -0.55 8.24 8.85 1xs0B1 VAL 69 HA 0.08 0.24 1.02 -0.75 4.13 4.72 1xs0B1 VAL 69 HB 0.12 -0.08 -0.01 -0.04 2.12 2.11 1xs0B1 VAL 69 HG13 0.14 0.01 -0.22 -0.04 0.97 0.87 1xs0B1 VAL 69 HG23 0.10 -0.01 -0.22 -0.04 0.95 0.78 1xs0B1 MET 70 H 0.11 0.67 0.35 -0.55 8.47 9.06 1xs0B1 MET 70 HA 0.17 0.25 0.98 -0.75 4.52 5.16 1xs0B1 MET 70 HB2 -0.01 -0.09 0.14 -0.04 2.15 2.15 1xs0B1 MET 70 HB3 -0.09 -0.01 -0.05 -0.04 2.03 1.85 1xs0B1 MET 70 HG2 0.02 0.04 -0.13 -0.04 2.63 2.52 1xs0B1 MET 70 HG3 0.05 -0.01 -0.16 -0.04 2.56 2.39 1xs0B1 MET 70 HE3 -0.50 0.01 -0.12 -0.04 2.10 1.45 1xs0B1 TRP 71 H 0.39 0.75 0.32 -0.55 7.97 8.88 1xs0B1 TRP 71 HA 0.16 0.35 0.99 -0.75 4.62 5.36 1xs0B1 TRP 71 HB2 0.10 0.00 -0.18 -0.04 3.23 3.12 1xs0B1 TRP 71 HB3 0.10 0.00 0.04 -0.04 3.23 3.32 1xs0B1 TRP 71 HD1 0.09 0.10 -0.46 -0.04 7.22 6.91 1xs0B1 TRP 71 HE1 0.05 0.06 -0.06 -0.04 10.20 10.21 1xs0B1 TRP 71 HE3 0.05 -0.02 -0.10 -0.04 7.59 7.48 1xs0B1 TRP 71 HZ2 0.02 0.04 -0.04 -0.04 7.44 7.42 1xs0B1 TRP 71 HZ3 0.02 0.01 -0.05 -0.04 7.13 7.07 1xs0B1 TRP 71 HH2 0.01 0.02 -0.03 -0.04 7.19 7.16 1xs0B1 SER 72 H -0.09 0.69 0.20 -0.55 8.46 8.72 1xs0B1 SER 72 HA -0.39 0.22 0.90 -0.75 4.49 4.47 1xs0B1 SER 72 HB2 -0.38 0.11 0.11 -0.04 3.95 3.75 1xs0B1 SER 72 HB3 -0.21 -0.06 0.26 -0.04 3.93 3.88 1xs0B1 GLU 73 H -0.63 0.24 0.19 -0.55 8.60 7.85 1xs0B1 GLU 73 HA -1.82 0.12 0.39 -0.75 4.29 2.22 1xs0B1 GLU 73 HB2 -0.34 -0.01 0.04 -0.04 2.09 1.74 1xs0B1 GLU 73 HB3 -0.32 0.05 0.06 -0.04 1.99 1.73 1xs0B1 GLU 73 HG2 -0.78 0.02 -0.01 -0.04 2.34 1.53 1xs0B1 GLU 73 HG3 -0.30 -0.01 0.05 -0.04 2.34 2.05 1xs0B1 LYS 74 H -0.36 0.01 -0.23 -0.55 8.42 7.28 1xs0B1 LYS 74 HA -0.15 0.19 0.62 -0.75 4.32 4.22 1xs0B1 LYS 74 HB2 -0.15 0.02 0.08 -0.04 1.87 1.77 1xs0B1 LYS 74 HB3 -0.20 -0.07 0.12 -0.04 1.79 1.60 1xs0B1 LYS 74 HG2 -0.10 0.02 -0.24 -0.04 1.46 1.10 1xs0B1 LYS 74 HG3 -0.08 0.03 0.03 -0.04 1.46 1.40 1xs0B1 LYS 74 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 1xs0B1 LYS 74 HD3 -0.10 0.01 0.02 -0.04 1.68 1.57 1xs0B1 LYS 74 HE2 -0.11 0.03 0.02 -0.04 2.99 2.90 1xs0B1 LYS 74 HE3 -0.17 -0.05 0.05 -0.04 2.99 2.78 1xs0B1 SER 75 H -0.24 -0.01 -0.04 -0.55 8.46 7.63 1xs0B1 SER 75 HA -0.05 0.32 0.96 -0.75 4.49 4.96 1xs0B1 SER 75 HB2 -0.02 0.05 0.14 -0.04 3.95 4.08 1xs0B1 SER 75 HB3 -0.08 -0.00 0.02 -0.04 3.93 3.84 1xs0B1 ASN 76 H -0.25 0.38 -0.09 -0.55 8.53 8.02 1xs0B1 ASN 76 HA 0.28 0.07 0.27 -0.75 4.76 4.63 1xs0B1 ASN 76 HB2 0.13 -0.00 -0.27 -0.04 2.88 2.69 1xs0B1 ASN 76 HB3 0.16 0.08 0.20 -0.04 2.79 3.19 1xs0B1 ASN 76 HD21 0.18 0.33 0.21 -0.04 7.03 7.71 1xs0B1 ASN 76 HD22 0.15 -0.05 0.09 -0.04 7.74 7.89 1xs0B1 GLN 77 H 0.02 -0.09 -0.39 -0.55 8.47 7.46 1xs0B1 GLN 77 HA 0.17 0.13 0.45 -0.75 4.36 4.36 1xs0B1 GLN 77 HB2 0.11 -0.12 0.04 -0.04 2.15 2.13 1xs0B1 GLN 77 HB3 0.13 0.04 -0.01 -0.04 2.02 2.13 1xs0B1 GLN 77 HG2 0.05 0.13 -0.09 -0.04 2.40 2.45 1xs0B1 GLN 77 HG3 0.05 -0.03 -0.01 -0.04 2.39 2.36 1xs0B1 GLN 77 HE21 0.05 -0.00 -0.00 -0.04 6.97 6.98 1xs0B1 GLN 77 HE22 0.04 0.03 0.01 -0.04 7.69 7.73 1xs0B1 MET 78 H 0.18 0.23 0.24 -0.55 8.47 8.56 1xs0B1 MET 78 HA 0.28 0.28 1.02 -0.75 4.52 5.35 1xs0B1 MET 78 HB2 0.22 0.05 0.02 -0.04 2.15 2.40 1xs0B1 MET 78 HB3 0.44 -0.01 -0.20 -0.04 2.03 2.22 1xs0B1 MET 78 HG2 0.13 -0.03 -0.01 -0.04 2.63 2.68 1xs0B1 MET 78 HG3 0.04 -0.00 -0.22 -0.04 2.56 2.33 1xs0B1 MET 78 HE3 0.08 0.00 -0.15 -0.04 2.10 1.99 1xs0B1 THR 79 H 0.13 0.61 0.42 -0.55 8.28 8.90 1xs0B1 THR 79 HA 0.07 0.24 0.89 -0.75 4.39 4.83 1xs0B1 THR 79 HB 0.05 -0.06 0.04 -0.04 4.32 4.31 1xs0B1 THR 79 HG23 0.09 -0.01 0.09 -0.04 1.22 1.36 1xs0B1 GLY 80 H 0.09 0.55 0.39 -0.55 8.43 8.92 1xs0B1 GLY 80 HA2 0.07 0.16 0.92 -0.51 4.01 4.64 1xs0B1 GLY 80 HA3 -0.00 0.03 0.40 -0.51 4.01 3.93 1xs0B1 LEU 81 H -0.01 0.67 0.41 -0.55 8.37 8.89 1xs0B1 LEU 81 HA -0.28 0.21 1.01 -0.75 4.35 4.53 1xs0B1 LEU 81 HB2 -0.26 -0.02 -0.15 -0.04 1.64 1.17 1xs0B1 LEU 81 HB3 -0.11 -0.04 0.06 -0.04 1.64 1.51 1xs0B1 LEU 81 HG -0.35 0.03 -0.42 -0.04 1.64 0.87 1xs0B1 LEU 81 HD13 -1.54 0.02 -0.08 -0.04 0.93 -0.70 1xs0B1 LEU 81 HD23 -0.12 0.01 -0.26 -0.04 0.89 0.48 1xs0B1 PHE 82 H -0.17 0.65 0.41 -0.55 8.34 8.68 1xs0B1 PHE 82 HA -0.09 0.22 1.14 -0.75 4.62 5.13 1xs0B1 PHE 82 HB2 -0.17 -0.05 0.03 -0.04 3.15 2.92 1xs0B1 PHE 82 HB3 -0.18 -0.01 0.17 -0.04 3.06 2.99 1xs0B1 PHE 82 HD2 -0.08 -0.04 -0.07 -0.04 7.28 7.05 1xs0B1 PHE 82 HE2 0.04 -0.04 -0.09 -0.04 7.38 7.25 1xs0B1 PHE 82 HZ 0.16 -0.05 0.01 -0.04 7.32 7.40 1xs0B1 SER 83 H -0.77 0.73 0.42 -0.55 8.46 8.29 1xs0B1 SER 83 HA -0.28 0.34 1.07 -0.75 4.49 4.86 1xs0B1 SER 83 HB2 -0.22 -0.06 -0.18 -0.04 3.95 3.45 1xs0B1 SER 83 HB3 -0.26 0.00 0.05 -0.04 3.93 3.68 1xs0B1 THR 84 H -0.15 0.50 0.37 -0.55 8.28 8.45 1xs0B1 THR 84 HA -0.13 0.34 1.18 -0.75 4.39 5.03 1xs0B1 THR 84 HB 0.04 0.09 0.06 -0.04 4.32 4.46 1xs0B1 THR 84 HG23 0.14 -0.02 -0.01 -0.04 1.22 1.28 1xs0B1 ILE 85 H -0.04 0.75 0.40 -0.55 8.25 8.80 1xs0B1 ILE 85 HA -0.02 0.14 0.98 -0.75 4.18 4.53 1xs0B1 ILE 85 HB -0.03 0.01 0.25 -0.04 1.89 2.08 1xs0B1 ILE 85 HG12 -0.02 -0.07 -0.06 -0.04 1.49 1.29 1xs0B1 ILE 85 HG13 -0.06 -0.03 -0.13 -0.04 1.21 0.94 1xs0B1 ILE 85 HG23 -0.01 0.02 -0.19 -0.04 0.93 0.71 1xs0B1 ILE 85 HD13 -0.04 0.07 0.02 -0.04 0.88 0.89 1xs0B1 ASP 86 H 0.00 0.72 0.30 -0.55 8.40 8.87 1xs0B1 ASP 86 HA 0.01 0.10 0.61 -0.75 4.63 4.60 1xs0B1 ASP 86 HB2 0.01 0.02 0.11 -0.04 2.71 2.81 1xs0B1 ASP 86 HB3 0.01 -0.09 0.26 -0.04 2.70 2.84 1xs0B1 GLU 87 H 0.01 -0.13 0.02 -0.55 8.60 7.95 1xs0B1 GLU 87 HA 0.00 0.07 0.18 -0.75 4.29 3.80 1xs0B1 GLU 87 HB2 0.00 0.35 0.29 -0.04 2.09 2.69 1xs0B1 GLU 87 HB3 0.01 -0.09 -0.12 -0.04 1.99 1.75 1xs0B1 GLU 87 HG2 0.00 -0.03 0.07 -0.04 2.34 2.34 1xs0B1 GLU 87 HG3 0.00 -0.06 0.14 -0.04 2.34 2.39 1xs0B1 LYS 88 H 0.01 0.14 -0.43 -0.55 8.42 7.58 1xs0B1 LYS 88 HA 0.01 0.19 0.64 -0.75 4.32 4.40 1xs0B1 LYS 88 HB2 0.01 0.08 0.26 -0.04 1.87 2.18 1xs0B1 LYS 88 HB3 0.01 0.01 0.16 -0.04 1.79 1.94 1xs0B1 LYS 88 HG2 0.01 0.05 -0.01 -0.04 1.46 1.46 1xs0B1 LYS 88 HG3 0.01 -0.07 -0.14 -0.04 1.46 1.22 1xs0B1 LYS 88 HD2 0.01 0.00 0.03 -0.04 1.69 1.69 1xs0B1 LYS 88 HD3 0.01 0.01 -0.01 -0.04 1.68 1.65 1xs0B1 LYS 88 HE2 0.01 -0.03 0.05 -0.04 2.99 2.98 1xs0B1 LYS 88 HE3 0.01 0.01 0.07 -0.04 2.99 3.04 1xs0B1 GLN 91 HA 0.01 0.00 0.16 -0.75 4.36 3.78 1xs0B1 GLN 91 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 1xs0B1 GLN 91 HB3 0.02 0.07 0.04 -0.04 2.02 2.10 1xs0B1 GLN 91 HG2 0.01 0.08 -0.02 -0.04 2.40 2.44 1xs0B1 GLN 91 HG3 0.01 -0.27 0.36 -0.04 2.39 2.45 1xs0B1 GLN 91 HE21 0.01 0.03 0.02 -0.04 6.97 6.99 1xs0B1 GLN 91 HE22 0.01 0.03 0.02 -0.04 7.69 7.72 1xs0B1 GLU 92 H 0.02 0.13 0.15 -0.55 8.60 8.35 1xs0B1 GLU 92 HA -0.01 0.31 1.06 -0.75 4.29 4.90 1xs0B1 GLU 92 HB2 0.02 0.01 -0.01 -0.04 2.09 2.07 1xs0B1 GLU 92 HB3 0.04 -0.06 0.11 -0.04 1.99 2.04 1xs0B1 GLU 92 HG2 0.01 -0.05 -0.36 -0.04 2.34 1.90 1xs0B1 GLU 92 HG3 -0.03 0.08 -0.18 -0.04 2.34 2.17 1xs0B1 LYS 93 H -0.02 0.75 0.37 -0.55 8.42 8.97 1xs0B1 LYS 93 HA 0.00 0.10 0.84 -0.75 4.32 4.51 1xs0B1 LYS 93 HB2 0.01 0.01 0.20 -0.04 1.87 2.05 1xs0B1 LYS 93 HB3 0.02 0.03 0.01 -0.04 1.79 1.80 1xs0B1 LYS 93 HG2 0.02 -0.00 -0.06 -0.04 1.46 1.37 1xs0B1 LYS 93 HG3 0.01 -0.01 -0.15 -0.04 1.46 1.27 1xs0B1 LYS 93 HD2 0.03 0.02 -0.03 -0.04 1.69 1.67 1xs0B1 LYS 93 HD3 0.04 0.01 -0.02 -0.04 1.68 1.67 1xs0B1 LYS 93 HE2 0.03 -0.01 -0.02 -0.04 2.99 2.95 1xs0B1 LYS 93 HE3 0.03 -0.00 -0.02 -0.04 2.99 2.95 1xs0B1 LEU 94 H -0.03 0.16 0.23 -0.55 8.37 8.17 1xs0B1 LEU 94 HA -0.21 0.37 1.07 -0.75 4.35 4.82 1xs0B1 LEU 94 HB2 -0.15 -0.05 0.10 -0.04 1.64 1.50 1xs0B1 LEU 94 HB3 -0.67 -0.01 -0.04 -0.04 1.64 0.87 1xs0B1 LEU 94 HG -0.01 0.03 -0.10 -0.04 1.64 1.51 1xs0B1 LEU 94 HD13 0.03 -0.01 -0.06 -0.04 0.93 0.84 1xs0B1 LEU 94 HD23 -0.06 0.01 -0.20 -0.04 0.89 0.60 1xs0B1 THR 95 H -0.26 0.69 0.38 -0.55 8.28 8.54 1xs0B1 THR 95 HA -0.06 0.16 0.94 -0.75 4.39 4.68 1xs0B1 THR 95 HB -0.01 -0.08 0.18 -0.04 4.32 4.37 1xs0B1 THR 95 HG23 -0.13 0.01 -0.12 -0.04 1.22 0.94 1xs0B1 TRP 96 H 0.14 0.18 0.15 -0.55 7.97 7.89 1xs0B1 TRP 96 HA -0.02 0.16 0.84 -0.75 4.62 4.85 1xs0B1 TRP 96 HB2 0.01 0.01 0.18 -0.04 3.23 3.39 1xs0B1 TRP 96 HB3 0.00 -0.02 0.06 -0.04 3.23 3.23 1xs0B1 TRP 96 HD1 0.02 0.04 0.02 -0.04 7.22 7.25 1xs0B1 TRP 96 HE1 0.00 0.02 -0.04 -0.04 10.20 10.14 1xs0B1 TRP 96 HE3 0.01 0.09 0.04 -0.04 7.59 7.69 1xs0B1 TRP 96 HZ2 -0.00 0.01 -0.06 -0.04 7.44 7.34 1xs0B1 TRP 96 HZ3 0.03 -0.02 -0.05 -0.04 7.13 7.05 1xs0B1 TRP 96 HH2 0.07 0.12 -0.01 -0.04 7.19 7.32 1xs0B1 LEU 97 H 0.11 0.79 0.34 -0.55 8.37 9.07 1xs0B1 LEU 97 HA -0.06 0.21 0.90 -0.75 4.35 4.65 1xs0B1 LEU 97 HB2 -0.05 -0.19 0.07 -0.04 1.64 1.44 1xs0B1 LEU 97 HB3 -0.13 0.19 -0.06 -0.04 1.64 1.60 1xs0B1 LEU 97 HG -0.18 0.04 -0.27 -0.04 1.64 1.19 1xs0B1 LEU 97 HD13 -0.15 -0.02 -0.19 -0.04 0.93 0.53 1xs0B1 LEU 97 HD23 -0.66 0.05 -0.21 -0.04 0.89 0.03 1xs0B1 ASN 98 H 0.15 0.42 0.25 -0.55 8.53 8.80 1xs0B1 ASN 98 HA 0.07 0.14 0.40 -0.75 4.76 4.62 1xs0B1 ASN 98 HB2 0.06 0.22 0.44 -0.04 2.88 3.55 1xs0B1 ASN 98 HB3 0.06 -0.10 0.33 -0.04 2.79 3.03 1xs0B1 ASN 98 HD21 0.02 -0.06 0.07 -0.04 7.03 7.03 1xs0B1 ASN 98 HD22 0.05 0.66 0.30 -0.04 7.74 8.71 1xs0B1 VAL 99 H 0.14 -0.11 -1.16 -0.55 8.24 6.57 1xs0B1 VAL 99 HA 0.19 -0.04 0.01 -0.75 4.13 3.54 1xs0B1 VAL 99 HB 0.08 0.11 -0.19 -0.04 2.12 2.08 1xs0B1 VAL 99 HG13 0.06 -0.02 0.06 -0.04 0.97 1.03 1xs0B1 VAL 99 HG23 0.21 0.01 -0.02 -0.04 0.95 1.11 1xs0B1 ASN 100 H 0.06 0.09 -1.79 -0.55 8.53 6.34 1xs0B1 ASN 100 HA 0.02 0.01 0.36 -0.75 4.76 4.39 1xs0B1 ASN 100 HB2 -0.03 -0.64 0.44 -0.04 2.88 2.62 1xs0B1 ASN 100 HB3 -0.05 0.13 -0.10 -0.04 2.79 2.73 1xs0B1 ASN 100 HD21 -0.12 -0.07 0.01 -0.04 7.03 6.81 1xs0B1 ASN 100 HD22 -0.15 0.02 0.04 -0.04 7.74 7.61 1xs0B1 ASP 101 H -0.02 0.29 -0.01 -0.55 8.40 8.12 1xs0B1 ASP 101 HA -0.01 0.05 0.33 -0.75 4.63 4.25 1xs0B1 ASP 101 HB2 0.01 -0.02 0.20 -0.04 2.71 2.85 1xs0B1 ASP 101 HB3 0.02 0.65 0.60 -0.04 2.70 3.92 1xs0B1 ALA 102 H 0.01 -0.19 0.02 -0.55 8.40 7.69 1xs0B1 ALA 102 HA 0.01 0.28 0.90 -0.75 4.34 4.77 1xs0B1 ALA 102 HB3 0.03 0.02 -0.05 -0.04 1.41 1.38 1xs0B1 LEU 103 H -0.02 -0.08 0.18 -0.55 8.37 7.90 1xs0B1 LEU 103 HA -0.05 -0.02 0.36 -0.75 4.35 3.88 1xs0B1 LEU 103 HB2 -0.03 -0.05 -0.01 -0.04 1.64 1.51 1xs0B1 LEU 103 HB3 -0.13 0.11 -0.02 -0.04 1.64 1.57 1xs0B1 LEU 103 HG -0.21 0.05 -0.23 -0.04 1.64 1.22 1xs0B1 LEU 103 HD13 -0.01 -0.01 -0.16 -0.04 0.93 0.70 1xs0B1 LEU 103 HD23 0.04 0.03 -0.17 -0.04 0.89 0.74 1xs0B1 SER 104 H -0.07 0.02 0.20 -0.55 8.46 8.07 1xs0B1 SER 104 HA -0.09 0.32 0.78 -0.75 4.49 4.75 1xs0B1 SER 104 HB2 -0.06 -0.02 0.19 -0.04 3.95 4.02 1xs0B1 SER 104 HB3 -0.03 0.19 0.11 -0.04 3.93 4.15 1xs0B1 ILE 105 H -0.10 0.23 0.15 -0.55 8.25 7.98 1xs0B1 ILE 105 HA -0.16 0.13 0.45 -0.75 4.18 3.85 1xs0B1 ILE 105 HB -0.10 -0.04 0.15 -0.04 1.89 1.85 1xs0B1 ILE 105 HG12 -0.12 0.05 0.06 -0.04 1.49 1.44 1xs0B1 ILE 105 HG13 -0.11 -0.01 0.10 -0.04 1.21 1.15 1xs0B1 ILE 105 HG23 -0.11 0.02 -0.11 -0.04 0.93 0.70 1xs0B1 ILE 105 HD13 -0.07 0.02 0.03 -0.04 0.88 0.81 1xs0B1 ASP 106 H -0.10 0.10 -0.15 -0.55 8.40 7.69 1xs0B1 ASP 106 HA -0.16 0.13 0.37 -0.75 4.63 4.22 1xs0B1 ASP 106 HB2 -0.06 -0.05 0.05 -0.04 2.71 2.61 1xs0B1 ASP 106 HB3 -0.08 0.08 -0.05 -0.04 2.70 2.62 1xs0B1 GLY 107 H -0.05 -0.00 -0.27 -0.55 8.43 7.56 1xs0B1 GLY 107 HA2 0.00 0.09 0.39 -0.51 4.01 3.98 1xs0B1 GLY 107 HA3 -0.05 -0.00 0.24 -0.51 4.01 3.68 1xs0B1 LYS 108 H -0.11 0.51 -0.29 -0.55 8.42 7.98 1xs0B1 LYS 108 HA 0.12 0.02 0.38 -0.75 4.32 4.09 1xs0B1 LYS 108 HB2 -0.24 0.13 0.14 -0.04 1.87 1.86 1xs0B1 LYS 108 HB3 -0.33 -0.01 -0.03 -0.04 1.79 1.37 1xs0B1 LYS 108 HG2 -1.69 -0.02 -0.05 -0.04 1.46 -0.34 1xs0B1 LYS 108 HG3 -0.48 0.04 -0.11 -0.04 1.46 0.86 1xs0B1 LYS 108 HD2 -0.48 -0.01 -0.16 -0.04 1.69 0.99 1xs0B1 LYS 108 HD3 -0.62 -0.01 -0.04 -0.04 1.68 0.97 1xs0B1 LYS 108 HE2 -2.43 -0.02 -0.04 -0.04 2.99 0.45 1xs0B1 LYS 108 HE3 -1.02 0.03 -0.08 -0.04 2.99 1.87 1xs0B1 THR 109 H 0.02 0.46 -0.15 -0.55 8.28 8.07 1xs0B1 THR 109 HA 0.19 0.03 0.42 -0.75 4.39 4.28 1xs0B1 THR 109 HB 0.09 0.09 0.11 -0.04 4.32 4.57 1xs0B1 THR 109 HG23 0.24 -0.01 -0.10 -0.04 1.22 1.32 1xs0B1 VAL 110 H 0.15 0.56 -0.16 -0.55 8.24 8.25 1xs0B1 VAL 110 HA 0.04 0.03 0.35 -0.75 4.13 3.79 1xs0B1 VAL 110 HB 0.10 0.04 0.11 -0.04 2.12 2.33 1xs0B1 VAL 110 HG13 0.05 -0.01 -0.18 -0.04 0.97 0.78 1xs0B1 VAL 110 HG23 0.35 0.03 -0.00 -0.04 0.95 1.28 1xs0B1 LEU 111 H 0.17 0.55 -0.23 -0.55 8.37 8.31 1xs0B1 LEU 111 HA 0.07 0.01 0.27 -0.75 4.35 3.94 1xs0B1 LEU 111 HB2 0.41 0.12 0.08 -0.04 1.64 2.21 1xs0B1 LEU 111 HB3 0.16 -0.03 -0.15 -0.04 1.64 1.58 1xs0B1 LEU 111 HG 0.13 0.04 -0.07 -0.04 1.64 1.70 1xs0B1 LEU 111 HD13 0.30 -0.02 -0.27 -0.04 0.93 0.90 1xs0B1 LEU 111 HD23 0.08 0.00 -0.27 -0.04 0.89 0.66 1xs0B1 PHE 112 H 0.36 0.60 -0.18 -0.55 8.34 8.56 1xs0B1 PHE 112 HA -0.01 0.03 0.47 -0.75 4.62 4.36 1xs0B1 PHE 112 HB2 0.19 0.03 0.06 -0.04 3.15 3.39 1xs0B1 PHE 112 HB3 0.11 0.11 0.08 -0.04 3.06 3.31 1xs0B1 PHE 112 HD2 0.02 0.01 -0.14 -0.04 7.28 7.13 1xs0B1 PHE 112 HE2 0.01 0.01 -0.09 -0.04 7.38 7.26 1xs0B1 PHE 112 HZ 0.01 0.02 -0.07 -0.04 7.32 7.24 1xs0B1 ALA 113 H 0.09 0.66 -0.21 -0.55 8.40 8.39 1xs0B1 ALA 113 HA -0.09 -0.03 0.38 -0.75 4.34 3.85 1xs0B1 ALA 113 HB3 -0.55 0.03 0.02 -0.04 1.41 0.87 1xs0B1 ALA 114 H -0.10 0.51 -0.35 -0.55 8.40 7.91 1xs0B1 ALA 114 HA -0.11 -0.09 0.38 -0.75 4.34 3.77 1xs0B1 ALA 114 HB3 -0.03 0.04 0.00 -0.04 1.41 1.38 1xs0B1 LEU 115 H -0.13 0.53 -0.07 -0.55 8.37 8.15 1xs0B1 LEU 115 HA -0.09 0.14 0.38 -0.75 4.35 4.02 1xs0B1 LEU 115 HB2 -0.12 -0.03 -0.05 -0.04 1.64 1.41 1xs0B1 LEU 115 HB3 -0.08 -0.03 -0.22 -0.04 1.64 1.27 1xs0B1 LEU 115 HG -0.21 0.07 -0.02 -0.04 1.64 1.44 1xs0B1 LEU 115 HD13 -0.33 0.01 -0.32 -0.04 0.93 0.26 1xs0B1 LEU 115 HD23 -0.16 -0.02 -0.27 -0.04 0.89 0.40 1xs0B1 THR 116 H -0.33 0.43 -0.32 -0.55 8.28 7.51 1xs0B1 THR 116 HA -0.24 0.13 0.64 -0.75 4.39 4.16 1xs0B1 THR 116 HB -0.18 -0.04 -0.01 -0.04 4.32 4.05 1xs0B1 THR 116 HG23 -0.96 0.07 -0.04 -0.04 1.22 0.25 1xs0B1 GLY 117 H -0.13 0.34 -0.15 -0.55 8.43 7.94 1xs0B1 GLY 117 HA2 -0.07 0.04 0.24 -0.51 4.01 3.71 1xs0B1 GLY 117 HA3 -0.06 0.22 0.78 -0.51 4.01 4.43 1xs0B1 SER 118 H -0.05 0.21 0.07 -0.55 8.46 8.14 1xs0B1 SER 118 HA 0.13 0.08 0.34 -0.75 4.49 4.28 1xs0B1 SER 118 HB2 0.05 -0.01 0.09 -0.04 3.95 4.04 1xs0B1 SER 118 HB3 0.45 0.02 -0.08 -0.04 3.93 4.27 1xs0B1 LEU 119 H -0.14 0.41 -0.28 -0.55 8.37 7.81 1xs0B1 LEU 119 HA -0.04 0.11 0.25 -0.75 4.35 3.92 1xs0B1 LEU 119 HB2 -0.35 -0.06 -0.26 -0.04 1.64 0.93 1xs0B1 LEU 119 HB3 -0.10 0.02 -0.11 -0.04 1.64 1.40 1xs0B1 LEU 119 HG 0.01 0.05 -0.25 -0.04 1.64 1.41 1xs0B1 LEU 119 HD13 0.03 0.02 -0.08 -0.04 0.93 0.85 1xs0B1 LEU 119 HD23 -0.03 0.01 -0.12 -0.04 0.89 0.70 1xs0B1 GLU 120 H -0.03 0.10 -0.30 -0.55 8.60 7.82 1xs0B1 GLU 120 HA 0.00 0.08 0.34 -0.75 4.29 3.95 1xs0B1 GLU 120 HB2 -0.03 -0.02 0.07 -0.04 2.09 2.07 1xs0B1 GLU 120 HB3 -0.04 0.09 0.07 -0.04 1.99 2.07 1xs0B1 GLU 120 HG2 -0.04 -0.01 -0.06 -0.04 2.34 2.19 1xs0B1 GLU 120 HG3 -0.01 0.02 0.07 -0.04 2.34 2.38 1xs0B1 ASN 121 H -0.05 0.32 -0.32 -0.55 8.53 7.93 1xs0B1 ASN 121 HA -0.15 0.07 0.46 -0.75 4.76 4.39 1xs0B1 ASN 121 HB2 -0.34 0.03 0.03 -0.04 2.88 2.55 1xs0B1 ASN 121 HB3 -0.36 -0.06 0.09 -0.04 2.79 2.41 1xs0B1 ASN 121 HD21 -0.05 -0.03 -0.05 -0.04 7.03 6.86 1xs0B1 ASN 121 HD22 -0.05 -0.06 -0.07 -0.04 7.74 7.52 1xs0B1 HIS 122 H 0.09 0.35 -0.57 -0.55 8.41 7.74 1xs0B1 HIS 122 HA 0.06 0.11 0.76 -0.75 4.63 4.81 1xs0B1 HIS 122 HB2 0.30 0.04 0.13 -0.04 3.26 3.69 1xs0B1 HIS 122 HB3 0.06 -0.11 0.11 -0.04 3.20 3.21 1xs0B1 HIS 122 HD2 0.19 0.02 -0.03 -0.04 6.97 7.09 1xs0B1 HIS 122 HE1 0.03 -0.04 -0.03 -0.04 7.75 7.66 1xs0B1 PRO 123 HA 0.10 0.13 0.43 -0.51 4.44 4.59 1xs0B1 PRO 123 HB2 0.05 -0.04 -0.01 -0.04 2.28 2.24 1xs0B1 PRO 123 HB3 0.05 0.07 0.13 -0.04 2.02 2.23 1xs0B1 PRO 123 HG2 0.05 -0.11 0.04 -0.04 2.03 1.98 1xs0B1 PRO 123 HG3 0.03 0.05 0.05 -0.04 2.03 2.12 1xs0B1 PRO 123 HD2 0.04 0.17 -0.18 -0.04 3.68 3.67 1xs0B1 PRO 123 HD3 0.03 0.46 -0.08 -0.04 3.65 4.01 1xs0B1 ASP 124 H 0.08 0.12 -0.25 -0.55 8.40 7.80 1xs0B1 ASP 124 HA 0.05 0.25 1.08 -0.75 4.63 5.25 1xs0B1 ASP 124 HB2 0.02 0.01 0.09 -0.04 2.71 2.79 1xs0B1 ASP 124 HB3 0.00 -0.03 0.22 -0.04 2.70 2.85 1xs0B1 GLY 125 H 0.15 0.71 -0.17 -0.55 8.43 8.57 1xs0B1 GLY 125 HA2 -0.16 0.19 0.84 -0.51 4.01 4.36 1xs0B1 GLY 125 HA3 -0.20 0.04 0.33 -0.51 4.01 3.67 1xs0B1 PHE 126 H 0.05 0.15 -0.26 -0.55 8.34 7.73 1xs0B1 PHE 126 HA -0.47 0.23 0.84 -0.75 4.62 4.46 1xs0B1 PHE 126 HB2 -0.00 0.06 -0.02 -0.04 3.15 3.14 1xs0B1 PHE 126 HB3 0.07 -0.07 0.12 -0.04 3.06 3.13 1xs0B1 PHE 126 HD2 0.18 0.03 -0.14 -0.04 7.28 7.30 1xs0B1 PHE 126 HE2 0.16 0.07 -0.19 -0.04 7.38 7.39 1xs0B1 PHE 126 HZ 0.12 -0.03 -0.14 -0.04 7.32 7.23 1xs0B1 ASN 127 H -0.31 0.21 -0.15 -0.55 8.53 7.73 1xs0B1 ASN 127 HA -0.11 0.07 0.78 -0.75 4.76 4.75 1xs0B1 ASN 127 HB2 -0.13 0.06 0.13 -0.04 2.88 2.91 1xs0B1 ASN 127 HB3 -0.06 0.01 0.02 -0.04 2.79 2.73 1xs0B1 ASN 127 HD21 0.01 0.10 0.08 -0.04 7.03 7.17 1xs0B1 ASN 127 HD22 -0.03 0.07 0.06 -0.04 7.74 7.80 1xs0B1 PHE 128 H 0.07 0.63 0.32 -0.55 8.34 8.81 1xs0B1 PHE 128 HA 0.03 0.18 1.16 -0.75 4.62 5.23 1xs0B1 PHE 128 HB2 0.05 -0.08 0.17 -0.04 3.15 3.25 1xs0B1 PHE 128 HB3 0.03 -0.02 -0.05 -0.04 3.06 2.98 1xs0B1 PHE 128 HD2 0.05 -0.01 -0.08 -0.04 7.28 7.21 1xs0B1 PHE 128 HE2 0.11 0.02 -0.07 -0.04 7.38 7.40 1xs0B1 PHE 128 HZ 0.06 0.04 -0.06 -0.04 7.32 7.31 1xs0B1 ARG 129 H 0.12 0.25 0.06 -0.55 8.46 8.33 1xs0B1 ARG 129 HA 0.08 0.04 0.22 -0.75 4.34 3.92 1xs0B1 ARG 129 HB2 0.08 0.16 -0.16 -0.04 1.90 1.94 1xs0B1 ARG 129 HB3 0.04 0.02 -0.04 -0.04 1.80 1.78 1xs0B1 ARG 129 HG2 0.06 -0.10 0.15 -0.04 1.67 1.74 1xs0B1 ARG 129 HG3 0.05 0.30 0.08 -0.04 1.67 2.06 1xs0B1 ARG 129 HD2 0.03 -0.02 0.04 -0.04 3.22 3.23 1xs0B1 ARG 129 HD3 0.03 -0.04 0.02 -0.04 3.22 3.18