============================================================================= 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. TRP 4 1.040 19.931 19.061 49.260 -99.200 -91.000 TRP6 4 1.020 18.052 19.738 47.992 -99.200 -91.000 PHE 11 1.000 30.564 10.013 52.292 -99.200 -91.000 HIS 14 0.900 29.757 3.497 55.231 -99.200 -91.000 TYR 15 0.840 35.123 10.197 56.487 -99.200 -91.000 TYR 16 0.840 32.890 12.216 60.307 -99.200 -91.000 PHE 19 1.000 38.952 9.192 60.426 -99.200 -91.000 TYR 30 0.840 38.216 8.349 50.696 -99.200 -91.000 TRP 38 1.040 44.963 14.718 57.892 -99.200 -91.000 TRP6 38 1.020 42.907 13.737 58.512 -99.200 -91.000 PHE 43 1.000 48.585 12.652 52.553 -99.200 -91.000 PHE 58 1.000 43.827 8.889 65.393 -99.200 -91.000 HIS 63 0.900 36.176 11.697 63.810 -99.200 -91.000 HIS 70 0.900 24.668 17.068 54.307 -99.200 -91.000 PHE 96 1.000 35.551 17.150 62.700 -99.200 -91.000 HIS 97 0.900 36.414 24.420 60.686 -99.200 -91.000 PHE 100 1.000 33.419 14.115 54.283 -99.200 -91.000 TRP 109 1.040 24.491 9.070 45.892 -99.200 -91.000 TRP6 109 1.020 24.768 11.091 44.717 -99.200 -91.000 PHE 116 1.000 40.805 16.707 59.757 -99.200 -91.000 HIS 121 0.900 41.605 28.464 72.670 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ounB1 LYS 4 HA -0.15 -0.03 0.21 -0.75 4.32 3.60 1ounB1 LYS 4 HB2 -0.11 -0.02 0.02 -0.04 1.87 1.72 1ounB1 LYS 4 HB3 -0.18 -0.01 -0.16 -0.04 1.79 1.41 1ounB1 LYS 4 HG2 -0.09 -0.01 0.03 -0.04 1.46 1.35 1ounB1 LYS 4 HG3 -0.07 0.01 0.02 -0.04 1.46 1.38 1ounB1 LYS 4 HD2 -0.06 0.00 -0.05 -0.04 1.69 1.54 1ounB1 LYS 4 HD3 -0.08 -0.04 -0.11 -0.04 1.68 1.41 1ounB1 LYS 4 HE2 -0.02 0.01 -0.01 -0.04 2.99 2.93 1ounB1 LYS 4 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.92 1ounB1 PRO 5 HA -0.46 0.13 0.44 -0.51 4.44 4.05 1ounB1 PRO 5 HB2 -2.80 -0.16 0.07 -0.04 2.28 -0.65 1ounB1 PRO 5 HB3 -1.08 0.09 0.16 -0.04 2.02 1.15 1ounB1 PRO 5 HG2 -0.96 0.00 0.10 -0.04 2.03 1.12 1ounB1 PRO 5 HG3 -0.42 0.10 0.11 -0.04 2.03 1.78 1ounB1 PRO 5 HD2 -0.37 0.05 0.15 -0.04 3.68 3.46 1ounB1 PRO 5 HD3 -0.24 0.18 0.19 -0.04 3.65 3.74 1ounB1 ILE 6 H -0.37 0.18 0.19 -0.55 8.25 7.70 1ounB1 ILE 6 HA -0.17 0.15 0.43 -0.75 4.18 3.84 1ounB1 ILE 6 HB -0.04 0.07 0.16 -0.04 1.89 2.04 1ounB1 ILE 6 HG12 0.02 -0.03 -0.17 -0.04 1.49 1.28 1ounB1 ILE 6 HG13 -0.02 0.02 0.08 -0.04 1.21 1.25 1ounB1 ILE 6 HG23 0.19 0.01 0.03 -0.04 0.93 1.11 1ounB1 ILE 6 HD13 0.09 0.02 -0.00 -0.04 0.88 0.95 1ounB1 TRP 7 H -0.26 0.10 -0.21 -0.55 7.97 7.06 1ounB1 TRP 7 HA -0.21 0.10 0.36 -0.75 4.62 4.11 1ounB1 TRP 7 HB2 -0.09 0.02 -0.15 -0.04 3.23 2.97 1ounB1 TRP 7 HB3 -0.07 0.04 -0.01 -0.04 3.23 3.15 1ounB1 TRP 7 HD1 0.05 -0.03 -0.53 -0.04 7.22 6.67 1ounB1 TRP 7 HE1 0.03 0.13 0.04 -0.04 10.20 10.36 1ounB1 TRP 7 HE3 -0.01 -0.01 0.04 -0.04 7.59 7.57 1ounB1 TRP 7 HZ2 0.01 0.05 0.06 -0.04 7.44 7.52 1ounB1 TRP 7 HZ3 0.01 0.03 0.05 -0.04 7.13 7.18 1ounB1 TRP 7 HH2 0.01 0.04 0.05 -0.04 7.19 7.25 1ounB1 GLU 8 H -0.78 0.18 -0.35 -0.55 8.60 7.11 1ounB1 GLU 8 HA -0.16 0.02 0.41 -0.75 4.29 3.81 1ounB1 GLU 8 HB2 -0.36 0.19 0.04 -0.04 2.09 1.92 1ounB1 GLU 8 HB3 -0.12 0.02 -0.05 -0.04 1.99 1.80 1ounB1 GLU 8 HG2 0.19 -0.03 0.02 -0.04 2.34 2.49 1ounB1 GLU 8 HG3 -0.32 -0.05 0.02 -0.04 2.34 1.95 1ounB1 GLN 9 H -0.26 0.47 -0.23 -0.55 8.47 7.91 1ounB1 GLN 9 HA -0.13 0.04 0.39 -0.75 4.36 3.90 1ounB1 GLN 9 HB2 -0.14 0.09 0.12 -0.04 2.15 2.18 1ounB1 GLN 9 HB3 -0.10 -0.03 0.00 -0.04 2.02 1.86 1ounB1 GLN 9 HG2 -0.12 -0.04 -0.05 -0.04 2.40 2.15 1ounB1 GLN 9 HG3 -0.19 0.22 -0.15 -0.04 2.39 2.22 1ounB1 GLN 9 HE21 -0.09 -0.11 -0.02 -0.04 6.97 6.70 1ounB1 GLN 9 HE22 -0.17 0.59 -0.12 -0.04 7.69 7.95 1ounB1 ILE 10 H -0.21 0.43 -0.18 -0.55 8.25 7.74 1ounB1 ILE 10 HA -0.20 0.05 0.41 -0.75 4.18 3.69 1ounB1 ILE 10 HB -0.43 0.05 0.09 -0.04 1.89 1.55 1ounB1 ILE 10 HG12 -0.30 -0.01 -0.01 -0.04 1.49 1.12 1ounB1 ILE 10 HG13 -0.19 0.06 0.04 -0.04 1.21 1.07 1ounB1 ILE 10 HG23 -1.16 -0.01 -0.15 -0.04 0.93 -0.43 1ounB1 ILE 10 HD13 -0.37 -0.02 -0.10 -0.04 0.88 0.35 1ounB1 GLY 11 H -0.32 0.58 -0.14 -0.55 8.43 8.01 1ounB1 GLY 11 HA2 -0.15 -0.02 0.29 -0.51 4.01 3.61 1ounB1 GLY 11 HA3 -0.74 0.06 0.24 -0.51 4.01 3.07 1ounB1 SER 12 H -0.37 0.64 -0.17 -0.55 8.46 8.02 1ounB1 SER 12 HA 0.04 -0.02 0.34 -0.75 4.49 4.10 1ounB1 SER 12 HB2 -0.06 0.06 0.04 -0.04 3.95 3.95 1ounB1 SER 12 HB3 0.01 -0.06 0.02 -0.04 3.93 3.86 1ounB1 SER 13 H -0.07 0.51 -0.21 -0.55 8.46 8.15 1ounB1 SER 13 HA 0.00 0.01 0.41 -0.75 4.49 4.16 1ounB1 SER 13 HB2 -0.00 0.11 0.10 -0.04 3.95 4.12 1ounB1 SER 13 HB3 0.02 -0.06 -0.02 -0.04 3.93 3.83 1ounB1 PHE 14 H 0.09 0.58 -0.19 -0.55 8.34 8.26 1ounB1 PHE 14 HA 0.01 0.04 0.44 -0.75 4.62 4.35 1ounB1 PHE 14 HB2 -0.08 0.01 0.04 -0.04 3.15 3.08 1ounB1 PHE 14 HB3 -0.13 0.07 0.10 -0.04 3.06 3.07 1ounB1 PHE 14 HD2 -0.23 0.05 -0.16 -0.04 7.28 6.90 1ounB1 PHE 14 HE2 -0.98 0.03 -0.06 -0.04 7.38 6.34 1ounB1 PHE 14 HZ -0.36 0.01 -0.05 -0.04 7.32 6.88 1ounB1 ILE 15 H 0.12 0.61 -0.15 -0.55 8.25 8.27 1ounB1 ILE 15 HA -0.23 -0.00 0.38 -0.75 4.18 3.57 1ounB1 ILE 15 HB 0.41 -0.06 -0.03 -0.04 1.89 2.17 1ounB1 ILE 15 HG12 0.17 0.20 0.12 -0.04 1.49 1.95 1ounB1 ILE 15 HG13 0.25 -0.03 -0.11 -0.04 1.21 1.27 1ounB1 ILE 15 HG23 0.20 0.01 -0.09 -0.04 0.93 1.02 1ounB1 ILE 15 HD13 0.40 -0.02 -0.14 -0.04 0.88 1.08 1ounB1 GLN 16 H 0.06 0.61 -0.13 -0.55 8.47 8.47 1ounB1 GLN 16 HA 0.12 -0.01 0.43 -0.75 4.36 4.15 1ounB1 GLN 16 HB2 0.05 0.07 0.13 -0.04 2.15 2.36 1ounB1 GLN 16 HB3 0.02 0.11 0.16 -0.04 2.02 2.26 1ounB1 GLN 16 HG2 0.01 -0.02 -0.10 -0.04 2.40 2.26 1ounB1 GLN 16 HG3 0.04 -0.03 0.04 -0.04 2.39 2.40 1ounB1 GLN 16 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1ounB1 GLN 16 HE22 0.00 -0.01 -0.02 -0.04 7.69 7.62 1ounB1 HIS 17 H -0.01 0.64 -0.27 -0.55 8.41 8.23 1ounB1 HIS 17 HA -0.09 -0.03 0.24 -0.75 4.63 4.00 1ounB1 HIS 17 HB2 -0.13 0.06 0.13 -0.04 3.26 3.28 1ounB1 HIS 17 HB3 -0.38 0.12 0.17 -0.04 3.20 3.06 1ounB1 HIS 17 HD2 -0.04 0.01 -0.01 -0.04 6.97 6.88 1ounB1 HIS 17 HE1 -0.07 -0.02 -0.03 -0.04 7.75 7.59 1ounB1 TYR 18 H -0.40 0.78 -0.00 -0.55 8.29 8.11 1ounB1 TYR 18 HA -0.44 -0.00 0.43 -0.75 4.56 3.80 1ounB1 TYR 18 HB2 -1.24 0.03 0.06 -0.04 3.06 1.87 1ounB1 TYR 18 HB3 -0.80 0.03 0.12 -0.04 2.98 2.30 1ounB1 TYR 18 HD2 -1.06 0.03 -0.17 -0.04 7.15 5.91 1ounB1 TYR 18 HE2 -0.03 -0.01 -0.13 -0.04 6.85 6.64 1ounB1 TYR 19 H 0.02 0.75 -0.05 -0.55 8.29 8.47 1ounB1 TYR 19 HA -0.07 0.03 0.53 -0.75 4.56 4.29 1ounB1 TYR 19 HB2 0.07 0.10 0.02 -0.04 3.06 3.21 1ounB1 TYR 19 HB3 0.03 -0.05 -0.02 -0.04 2.98 2.90 1ounB1 TYR 19 HD2 -0.38 0.07 -0.09 -0.04 7.15 6.71 1ounB1 TYR 19 HE2 -0.12 -0.02 -0.14 -0.04 6.85 6.53 1ounB1 GLN 20 H 0.09 0.56 -0.25 -0.55 8.47 8.32 1ounB1 GLN 20 HA 0.09 0.02 0.42 -0.75 4.36 4.14 1ounB1 GLN 20 HB2 0.05 0.14 0.12 -0.04 2.15 2.42 1ounB1 GLN 20 HB3 0.05 0.07 0.10 -0.04 2.02 2.20 1ounB1 GLN 20 HG2 0.02 -0.04 -0.11 -0.04 2.40 2.23 1ounB1 GLN 20 HG3 0.03 -0.03 0.04 -0.04 2.39 2.39 1ounB1 GLN 20 HE21 -0.06 -0.03 -0.03 -0.04 6.97 6.81 1ounB1 GLN 20 HE22 -0.03 -0.01 -0.05 -0.04 7.69 7.56 1ounB1 LEU 21 H -0.00 0.55 -0.16 -0.55 8.37 8.22 1ounB1 LEU 21 HA -0.01 -0.06 0.39 -0.75 4.35 3.92 1ounB1 LEU 21 HB2 -0.18 0.18 0.15 -0.04 1.64 1.75 1ounB1 LEU 21 HB3 -0.17 -0.06 -0.18 -0.04 1.64 1.19 1ounB1 LEU 21 HG 0.13 0.03 0.00 -0.04 1.64 1.77 1ounB1 LEU 21 HD13 -0.17 -0.02 -0.16 -0.04 0.93 0.54 1ounB1 LEU 21 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.81 1ounB1 PHE 22 H -0.10 0.66 -0.10 -0.55 8.34 8.24 1ounB1 PHE 22 HA -0.14 -0.04 0.25 -0.75 4.62 3.94 1ounB1 PHE 22 HB2 -0.57 0.17 0.10 -0.04 3.15 2.82 1ounB1 PHE 22 HB3 -0.05 0.03 -0.01 -0.04 3.06 3.00 1ounB1 PHE 22 HD2 -0.26 0.03 -0.23 -0.04 7.28 6.78 1ounB1 PHE 22 HE2 0.30 -0.02 -0.11 -0.04 7.38 7.51 1ounB1 PHE 22 HZ 0.11 -0.01 -0.08 -0.04 7.32 7.30 1ounB1 ASP 23 H 0.23 0.57 -0.28 -0.55 8.40 8.37 1ounB1 ASP 23 HA 0.25 0.09 0.57 -0.75 4.63 4.79 1ounB1 ASP 23 HB2 0.16 0.06 0.13 -0.04 2.71 3.01 1ounB1 ASP 23 HB3 0.13 -0.01 0.21 -0.04 2.70 2.98 1ounB1 ASN 24 H 0.07 0.28 -0.42 -0.55 8.53 7.91 1ounB1 ASN 24 HA 0.04 0.18 1.08 -0.75 4.76 5.31 1ounB1 ASN 24 HB2 0.02 0.01 0.17 -0.04 2.88 3.04 1ounB1 ASN 24 HB3 0.02 -0.09 0.08 -0.04 2.79 2.76 1ounB1 ASN 24 HD21 0.05 -0.10 -0.02 -0.04 7.03 6.92 1ounB1 ASN 24 HD22 0.05 0.38 0.11 -0.04 7.74 8.24 1ounB1 ASP 25 H -0.01 0.16 0.15 -0.55 8.40 8.15 1ounB1 ASP 25 HA -0.03 0.30 1.24 -0.75 4.63 5.39 1ounB1 ASP 25 HB2 -0.02 0.03 0.00 -0.04 2.71 2.69 1ounB1 ASP 25 HB3 -0.03 -0.06 0.21 -0.04 2.70 2.78 1ounB1 ARG 26 H -0.09 0.37 -0.04 -0.55 8.46 8.15 1ounB1 ARG 26 HA -0.24 0.06 0.30 -0.75 4.34 3.71 1ounB1 ARG 26 HB2 -0.58 -0.12 0.06 -0.04 1.90 1.22 1ounB1 ARG 26 HB3 -0.37 0.27 0.08 -0.04 1.80 1.74 1ounB1 ARG 26 HG2 -0.15 -0.00 0.03 -0.04 1.67 1.51 1ounB1 ARG 26 HG3 -0.27 -0.06 -0.23 -0.04 1.67 1.07 1ounB1 ARG 26 HD2 -0.49 -0.12 -0.04 -0.04 3.22 2.53 1ounB1 ARG 26 HD3 -0.03 0.09 -0.01 -0.04 3.22 3.23 1ounB1 THR 27 H -0.10 0.14 -0.45 -0.55 8.28 7.32 1ounB1 THR 27 HA -0.11 0.16 0.59 -0.75 4.39 4.27 1ounB1 THR 27 HB -0.07 -0.00 0.10 -0.04 4.32 4.31 1ounB1 THR 27 HG23 -0.09 0.02 -0.00 -0.04 1.22 1.11 1ounB1 GLN 28 H -0.09 0.48 -0.36 -0.55 8.47 7.96 1ounB1 GLN 28 HA -0.04 0.12 0.74 -0.75 4.36 4.42 1ounB1 GLN 28 HB2 -0.05 0.43 0.17 -0.04 2.15 2.66 1ounB1 GLN 28 HB3 -0.03 -0.05 0.10 -0.04 2.02 2.00 1ounB1 GLN 28 HG2 -0.02 -0.02 0.04 -0.04 2.40 2.36 1ounB1 GLN 28 HG3 -0.03 -0.04 -0.12 -0.04 2.39 2.16 1ounB1 GLN 28 HE21 -0.01 0.00 0.00 -0.04 6.97 6.93 1ounB1 GLN 28 HE22 -0.01 -0.01 -0.01 -0.04 7.69 7.62 1ounB1 LEU 29 H -0.11 0.37 -0.38 -0.55 8.37 7.70 1ounB1 LEU 29 HA -0.15 0.11 0.41 -0.75 4.35 3.96 1ounB1 LEU 29 HB2 -0.12 0.19 0.03 -0.04 1.64 1.70 1ounB1 LEU 29 HB3 0.06 -0.05 -0.06 -0.04 1.64 1.55 1ounB1 LEU 29 HG -0.29 -0.00 -0.16 -0.04 1.64 1.15 1ounB1 LEU 29 HD13 -0.50 0.02 -0.05 -0.04 0.93 0.35 1ounB1 LEU 29 HD23 -0.46 0.02 0.01 -0.04 0.89 0.42 1ounB1 GLY 30 H 0.01 0.19 -0.47 -0.55 8.43 7.62 1ounB1 GLY 30 HA2 0.22 -0.00 0.25 -0.51 4.01 3.97 1ounB1 GLY 30 HA3 0.06 0.06 0.19 -0.51 4.01 3.81 1ounB1 ALA 31 H -0.01 0.33 -0.53 -0.55 8.40 7.64 1ounB1 ALA 31 HA 0.02 0.02 0.34 -0.75 4.34 3.96 1ounB1 ALA 31 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 1ounB1 ILE 32 H -0.10 0.58 -0.35 -0.55 8.25 7.83 1ounB1 ILE 32 HA -0.01 0.34 1.29 -0.75 4.18 5.04 1ounB1 ILE 32 HB 0.12 -0.12 0.25 -0.04 1.89 2.09 1ounB1 ILE 32 HG12 -0.33 -0.07 -0.01 -0.04 1.49 1.04 1ounB1 ILE 32 HG13 -0.33 0.02 0.02 -0.04 1.21 0.88 1ounB1 ILE 32 HG23 -0.33 0.00 -0.09 -0.04 0.93 0.47 1ounB1 ILE 32 HD13 -0.63 -0.01 -0.12 -0.04 0.88 0.08 1ounB1 TYR 33 H 0.10 0.54 -0.09 -0.55 8.29 8.29 1ounB1 TYR 33 HA 0.10 0.25 1.01 -0.75 4.56 5.16 1ounB1 TYR 33 HB2 0.05 0.03 0.03 -0.04 3.06 3.13 1ounB1 TYR 33 HB3 0.07 -0.02 0.09 -0.04 2.98 3.07 1ounB1 TYR 33 HD2 0.09 0.06 -0.13 -0.04 7.15 7.13 1ounB1 TYR 33 HE2 0.17 -0.02 -0.20 -0.04 6.85 6.76 1ounB1 ILE 34 H 0.22 0.20 0.23 -0.55 8.25 8.36 1ounB1 ILE 34 HA 0.08 0.25 0.83 -0.75 4.18 4.60 1ounB1 ILE 34 HB 0.05 -0.10 0.12 -0.04 1.89 1.92 1ounB1 ILE 34 HG12 0.12 0.16 -0.02 -0.04 1.49 1.71 1ounB1 ILE 34 HG13 0.09 -0.17 -0.14 -0.04 1.21 0.94 1ounB1 ILE 34 HG23 0.06 0.04 -0.19 -0.04 0.93 0.79 1ounB1 ILE 34 HD13 0.05 0.02 -0.10 -0.04 0.88 0.81 1ounB1 ASP 35 H 0.04 0.23 0.17 -0.55 8.40 8.29 1ounB1 ASP 35 HA 0.03 -0.03 0.49 -0.75 4.63 4.38 1ounB1 ASP 35 HB2 0.02 0.03 0.14 -0.04 2.71 2.87 1ounB1 ASP 35 HB3 0.02 0.02 0.13 -0.04 2.70 2.83 1ounB1 ALA 36 H 0.04 0.07 -0.23 -0.55 8.40 7.73 1ounB1 ALA 36 HA 0.02 0.20 0.88 -0.75 4.34 4.69 1ounB1 ALA 36 HB3 0.03 0.01 0.10 -0.04 1.41 1.50 1ounB1 SER 37 H 0.05 0.34 -0.33 -0.55 8.46 7.97 1ounB1 SER 37 HA 0.10 0.22 0.57 -0.75 4.49 4.63 1ounB1 SER 37 HB2 0.03 -0.01 0.08 -0.04 3.95 4.00 1ounB1 SER 37 HB3 0.10 0.04 -0.03 -0.04 3.93 4.01 1ounB1 CYS 38 H 0.10 0.53 0.32 -0.55 8.50 8.90 1ounB1 CYS 38 HA 0.05 0.17 1.05 -0.75 4.58 5.10 1ounB1 CYS 38 HB2 0.05 0.06 -0.01 -0.04 2.97 3.02 1ounB1 CYS 38 HB3 0.07 -0.05 0.17 -0.04 2.97 3.11 1ounB1 LEU 39 H 0.11 0.65 0.32 -0.55 8.37 8.92 1ounB1 LEU 39 HA 0.19 0.29 1.13 -0.75 4.35 5.20 1ounB1 LEU 39 HB2 0.08 -0.03 -0.09 -0.04 1.64 1.56 1ounB1 LEU 39 HB3 0.20 0.03 0.13 -0.04 1.64 1.96 1ounB1 LEU 39 HG 0.44 -0.05 -0.51 -0.04 1.64 1.49 1ounB1 LEU 39 HD13 0.45 0.03 -0.15 -0.04 0.93 1.21 1ounB1 LEU 39 HD23 0.01 -0.00 -0.11 -0.04 0.89 0.75 1ounB1 THR 40 H 0.22 0.71 0.35 -0.55 8.28 9.01 1ounB1 THR 40 HA 0.23 0.27 0.89 -0.75 4.39 5.03 1ounB1 THR 40 HB 0.12 -0.07 0.17 -0.04 4.32 4.50 1ounB1 THR 40 HG23 0.11 -0.03 -0.32 -0.04 1.22 0.94 1ounB1 TRP 41 H 0.55 0.83 0.15 -0.55 7.97 8.96 1ounB1 TRP 41 HA 0.34 0.11 1.00 -0.75 4.62 5.31 1ounB1 TRP 41 HB2 0.17 -0.02 -0.08 -0.04 3.23 3.26 1ounB1 TRP 41 HB3 0.32 0.07 0.14 -0.04 3.23 3.72 1ounB1 TRP 41 HD1 0.19 0.00 -0.17 -0.04 7.22 7.20 1ounB1 TRP 41 HE1 0.13 0.01 -0.09 -0.04 10.20 10.21 1ounB1 TRP 41 HE3 0.03 -0.03 -0.10 -0.04 7.59 7.45 1ounB1 TRP 41 HZ2 -0.09 0.01 -0.09 -0.04 7.44 7.24 1ounB1 TRP 41 HZ3 -0.17 -0.01 -0.11 -0.04 7.13 6.80 1ounB1 TRP 41 HH2 -0.42 0.01 -0.11 -0.04 7.19 6.64 1ounB1 GLU 42 H -0.01 0.72 0.29 -0.55 8.60 9.05 1ounB1 GLU 42 HA -0.04 0.03 0.46 -0.75 4.29 3.99 1ounB1 GLU 42 HB2 0.26 0.14 -0.18 -0.04 2.09 2.27 1ounB1 GLU 42 HB3 0.13 0.02 0.31 -0.04 1.99 2.40 1ounB1 GLU 42 HG2 -0.10 -0.01 -0.04 -0.04 2.34 2.14 1ounB1 GLU 42 HG3 0.12 0.04 0.03 -0.04 2.34 2.49 1ounB1 GLY 43 H 0.09 0.09 -0.24 -0.55 8.43 7.82 1ounB1 GLY 43 HA2 0.06 -0.03 0.24 -0.51 4.01 3.76 1ounB1 GLY 43 HA3 0.06 0.14 0.50 -0.51 4.01 4.20 1ounB1 GLN 44 H 0.26 0.51 -0.56 -0.55 8.47 8.12 1ounB1 GLN 44 HA 0.03 0.23 1.20 -0.75 4.36 5.06 1ounB1 GLN 44 HB2 0.18 0.05 -0.05 -0.04 2.15 2.30 1ounB1 GLN 44 HB3 0.36 0.01 0.04 -0.04 2.02 2.38 1ounB1 GLN 44 HG2 -0.24 0.02 -0.00 -0.04 2.40 2.13 1ounB1 GLN 44 HG3 -0.01 -0.01 0.04 -0.04 2.39 2.37 1ounB1 GLN 44 HE21 0.10 -0.01 -0.02 -0.04 6.97 7.00 1ounB1 GLN 44 HE22 -0.14 0.00 -0.00 -0.04 7.69 7.51 1ounB1 GLN 45 H -0.13 0.15 0.16 -0.55 8.47 8.10 1ounB1 GLN 45 HA 0.01 0.29 1.04 -0.75 4.36 4.95 1ounB1 GLN 45 HB2 -0.04 -0.01 0.07 -0.04 2.15 2.13 1ounB1 GLN 45 HB3 -0.10 -0.02 0.04 -0.04 2.02 1.90 1ounB1 GLN 45 HG2 0.01 0.01 -0.10 -0.04 2.40 2.28 1ounB1 GLN 45 HG3 0.04 -0.00 -0.09 -0.04 2.39 2.30 1ounB1 GLN 45 HE21 0.01 -0.01 -0.05 -0.04 6.97 6.88 1ounB1 GLN 45 HE22 0.02 -0.01 -0.09 -0.04 7.69 7.57 1ounB1 PHE 46 H 0.14 0.83 0.38 -0.55 8.34 9.14 1ounB1 PHE 46 HA 0.00 0.11 0.84 -0.75 4.62 4.82 1ounB1 PHE 46 HB2 -0.00 -0.05 0.07 -0.04 3.15 3.12 1ounB1 PHE 46 HB3 -0.05 -0.02 -0.25 -0.04 3.06 2.71 1ounB1 PHE 46 HD2 0.04 -0.01 -0.07 -0.04 7.28 7.20 1ounB1 PHE 46 HE2 0.07 0.02 -0.07 -0.04 7.38 7.37 1ounB1 PHE 46 HZ 0.03 0.00 -0.08 -0.04 7.32 7.23 1ounB1 GLN 47 H 0.02 0.20 0.11 -0.55 8.47 8.25 1ounB1 GLN 47 HA 0.03 0.17 1.07 -0.75 4.36 4.89 1ounB1 GLN 47 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 1ounB1 GLN 47 HB3 0.01 0.05 0.05 -0.04 2.02 2.09 1ounB1 GLN 47 HG2 0.00 0.03 -0.11 -0.04 2.40 2.28 1ounB1 GLN 47 HG3 -0.03 -0.07 -0.23 -0.04 2.39 2.03 1ounB1 GLN 47 HE21 -0.02 0.00 -0.02 -0.04 6.97 6.89 1ounB1 GLN 47 HE22 -0.02 -0.02 -0.06 -0.04 7.69 7.55 1ounB1 GLY 48 H 0.01 0.68 0.24 -0.55 8.43 8.81 1ounB1 GLY 48 HA2 0.01 0.28 0.58 -0.51 4.01 4.36 1ounB1 GLY 48 HA3 0.01 0.06 0.71 -0.51 4.01 4.27 1ounB1 LYS 49 H 0.00 0.41 0.29 -0.55 8.42 8.56 1ounB1 LYS 49 HA -0.08 0.06 0.31 -0.75 4.32 3.85 1ounB1 LYS 49 HB2 0.03 0.01 0.04 -0.04 1.87 1.91 1ounB1 LYS 49 HB3 0.01 -0.03 0.03 -0.04 1.79 1.76 1ounB1 LYS 49 HG2 0.04 -0.07 -0.06 -0.04 1.46 1.33 1ounB1 LYS 49 HG3 0.11 0.07 -0.20 -0.04 1.46 1.40 1ounB1 LYS 49 HD2 0.03 -0.05 -0.09 -0.04 1.69 1.54 1ounB1 LYS 49 HD3 0.05 -0.04 -0.09 -0.04 1.68 1.56 1ounB1 LYS 49 HE2 0.08 0.30 -0.06 -0.04 2.99 3.27 1ounB1 LYS 49 HE3 0.10 -0.04 -0.33 -0.04 2.99 2.68 1ounB1 ALA 50 H -0.01 0.13 -0.08 -0.55 8.40 7.90 1ounB1 ALA 50 HA -0.03 0.07 0.41 -0.75 4.34 4.03 1ounB1 ALA 50 HB3 -0.01 0.02 0.04 -0.04 1.41 1.43 1ounB1 ALA 51 H -0.00 0.24 -0.33 -0.55 8.40 7.76 1ounB1 ALA 51 HA 0.02 0.06 0.45 -0.75 4.34 4.12 1ounB1 ALA 51 HB3 0.11 0.03 -0.03 -0.04 1.41 1.48 1ounB1 ILE 52 H -0.06 0.49 -0.31 -0.55 8.25 7.82 1ounB1 ILE 52 HA -0.17 0.02 0.33 -0.75 4.18 3.62 1ounB1 ILE 52 HB -0.27 0.05 0.04 -0.04 1.89 1.68 1ounB1 ILE 52 HG12 -0.05 -0.03 -0.14 -0.04 1.49 1.23 1ounB1 ILE 52 HG13 -0.05 0.11 -0.31 -0.04 1.21 0.92 1ounB1 ILE 52 HG23 -0.57 -0.01 -0.23 -0.04 0.93 0.08 1ounB1 ILE 52 HD13 -0.32 -0.03 -0.40 -0.04 0.88 0.09 1ounB1 VAL 53 H -0.12 0.80 0.01 -0.55 8.24 8.39 1ounB1 VAL 53 HA -0.14 0.01 0.32 -0.75 4.13 3.56 1ounB1 VAL 53 HB -0.06 0.04 0.06 -0.04 2.12 2.12 1ounB1 VAL 53 HG13 -0.08 0.01 -0.03 -0.04 0.97 0.83 1ounB1 VAL 53 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1ounB1 GLU 54 H -0.11 0.42 -0.36 -0.55 8.60 8.00 1ounB1 GLU 54 HA -0.13 0.02 0.38 -0.75 4.29 3.81 1ounB1 GLU 54 HB2 -0.07 -0.04 0.08 -0.04 2.09 2.03 1ounB1 GLU 54 HB3 -0.08 0.10 0.15 -0.04 1.99 2.13 1ounB1 GLU 54 HG2 -0.05 -0.03 -0.05 -0.04 2.34 2.17 1ounB1 GLU 54 HG3 -0.11 0.04 -0.42 -0.04 2.34 1.81 1ounB1 LYS 55 H -0.27 0.47 -0.19 -0.55 8.42 7.87 1ounB1 LYS 55 HA -0.40 0.01 0.35 -0.75 4.32 3.53 1ounB1 LYS 55 HB2 -0.87 0.02 0.12 -0.04 1.87 1.10 1ounB1 LYS 55 HB3 -0.60 0.19 0.20 -0.04 1.79 1.53 1ounB1 LYS 55 HG2 -1.70 -0.06 -0.07 -0.04 1.46 -0.41 1ounB1 LYS 55 HG3 -0.97 -0.01 -0.31 -0.04 1.46 0.12 1ounB1 LYS 55 HD2 -0.55 0.02 0.05 -0.04 1.69 1.17 1ounB1 LYS 55 HD3 -0.87 -0.02 -0.02 -0.04 1.68 0.73 1ounB1 LYS 55 HE2 -0.62 -0.02 -0.07 -0.04 2.99 2.24 1ounB1 LYS 55 HE3 -0.84 -0.02 -0.11 -0.04 2.99 1.98 1ounB1 LEU 56 H -0.39 0.50 -0.13 -0.55 8.37 7.80 1ounB1 LEU 56 HA -0.56 0.00 0.38 -0.75 4.35 3.42 1ounB1 LEU 56 HB2 -0.30 0.06 0.06 -0.04 1.64 1.41 1ounB1 LEU 56 HB3 -0.50 -0.02 -0.05 -0.04 1.64 1.04 1ounB1 LEU 56 HG -0.31 0.18 -0.04 -0.04 1.64 1.43 1ounB1 LEU 56 HD13 -0.02 -0.03 -0.12 -0.04 0.93 0.71 1ounB1 LEU 56 HD23 -0.50 -0.02 -0.10 -0.04 0.89 0.23 1ounB1 SER 57 H -0.25 0.67 -0.04 -0.55 8.46 8.29 1ounB1 SER 57 HA -0.23 -0.01 0.39 -0.75 4.49 3.89 1ounB1 SER 57 HB2 -0.16 0.04 0.07 -0.04 3.95 3.87 1ounB1 SER 57 HB3 -0.14 -0.08 0.01 -0.04 3.93 3.68 1ounB1 SER 58 H -0.25 0.40 -0.51 -0.55 8.46 7.55 1ounB1 SER 58 HA -0.18 0.11 0.60 -0.75 4.49 4.27 1ounB1 SER 58 HB2 -0.13 -0.13 0.09 -0.04 3.95 3.74 1ounB1 SER 58 HB3 -0.15 0.03 0.08 -0.04 3.93 3.85 1ounB1 LEU 59 H -0.37 0.30 -0.38 -0.55 8.37 7.37 1ounB1 LEU 59 HA -0.31 0.00 0.43 -0.75 4.35 3.72 1ounB1 LEU 59 HB2 -0.86 0.05 0.07 -0.04 1.64 0.85 1ounB1 LEU 59 HB3 -0.59 -0.13 0.06 -0.04 1.64 0.94 1ounB1 LEU 59 HG -0.46 0.21 0.16 -0.04 1.64 1.51 1ounB1 LEU 59 HD13 -0.15 -0.02 0.00 -0.04 0.93 0.73 1ounB1 LEU 59 HD23 -0.30 -0.04 -0.02 -0.04 0.89 0.49 1ounB1 PRO 60 HA -0.15 0.14 0.38 -0.51 4.44 4.30 1ounB1 PRO 60 HB2 0.00 -0.04 0.02 -0.04 2.28 2.22 1ounB1 PRO 60 HB3 -0.04 0.02 0.14 -0.04 2.02 2.09 1ounB1 PRO 60 HG2 0.05 -0.02 0.01 -0.04 2.03 2.03 1ounB1 PRO 60 HG3 -0.00 0.02 0.08 -0.04 2.03 2.09 1ounB1 PRO 60 HD2 -0.25 0.04 0.11 -0.04 3.68 3.54 1ounB1 PRO 60 HD3 -0.16 0.16 0.25 -0.04 3.65 3.85 1ounB1 PHE 61 H -1.07 0.08 -0.45 -0.55 8.34 6.36 1ounB1 PHE 61 HA 0.02 0.15 0.91 -0.75 4.62 4.94 1ounB1 PHE 61 HB2 0.03 -0.10 0.02 -0.04 3.15 3.06 1ounB1 PHE 61 HB3 0.04 -0.02 -0.06 -0.04 3.06 2.98 1ounB1 PHE 61 HD2 0.06 -0.01 -0.47 -0.04 7.28 6.82 1ounB1 PHE 61 HE2 0.15 0.03 -0.14 -0.04 7.38 7.38 1ounB1 PHE 61 HZ 0.33 -0.00 -0.10 -0.04 7.32 7.51 1ounB1 GLN 62 H 0.23 -0.05 0.19 -0.55 8.47 8.29 1ounB1 GLN 62 HA 0.11 0.34 1.00 -0.75 4.36 5.05 1ounB1 GLN 62 HB2 0.07 -0.02 0.01 -0.04 2.15 2.17 1ounB1 GLN 62 HB3 0.05 0.05 0.08 -0.04 2.02 2.15 1ounB1 GLN 62 HG2 0.06 0.10 -0.06 -0.04 2.40 2.46 1ounB1 GLN 62 HG3 0.09 -0.11 0.16 -0.04 2.39 2.49 1ounB1 GLN 62 HE21 0.02 -0.03 0.01 -0.04 6.97 6.93 1ounB1 GLN 62 HE22 0.02 0.05 -0.00 -0.04 7.69 7.72 1ounB1 LYS 63 H 0.13 -0.06 0.23 -0.55 8.42 8.17 1ounB1 LYS 63 HA 0.08 0.36 1.11 -0.75 4.32 5.12 1ounB1 LYS 63 HB2 0.02 -0.13 0.19 -0.04 1.87 1.91 1ounB1 LYS 63 HB3 0.02 0.10 0.07 -0.04 1.79 1.93 1ounB1 LYS 63 HG2 0.05 0.05 -0.28 -0.04 1.46 1.25 1ounB1 LYS 63 HG3 0.03 -0.06 0.01 -0.04 1.46 1.41 1ounB1 LYS 63 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 1ounB1 LYS 63 HD3 0.03 0.11 0.07 -0.04 1.68 1.85 1ounB1 LYS 63 HE2 0.03 0.06 0.02 -0.04 2.99 3.05 1ounB1 LYS 63 HE3 0.02 -0.05 -0.01 -0.04 2.99 2.92 1ounB1 ILE 64 H 0.02 0.44 0.26 -0.55 8.25 8.43 1ounB1 ILE 64 HA -0.27 0.22 1.10 -0.75 4.18 4.48 1ounB1 ILE 64 HB -1.01 -0.03 -0.17 -0.04 1.89 0.64 1ounB1 ILE 64 HG12 -0.29 -0.03 -0.34 -0.04 1.49 0.79 1ounB1 ILE 64 HG13 -0.44 -0.05 -0.10 -0.04 1.21 0.58 1ounB1 ILE 64 HG23 0.26 0.01 -0.13 -0.04 0.93 1.03 1ounB1 ILE 64 HD13 -0.57 -0.02 -0.20 -0.04 0.88 0.04 1ounB1 GLN 65 H -0.24 0.43 0.25 -0.55 8.47 8.37 1ounB1 GLN 65 HA 0.01 0.18 0.95 -0.75 4.36 4.75 1ounB1 GLN 65 HB2 -0.03 0.03 -0.13 -0.04 2.15 1.98 1ounB1 GLN 65 HB3 -0.06 -0.06 0.08 -0.04 2.02 1.95 1ounB1 GLN 65 HG2 0.00 0.05 -0.16 -0.04 2.40 2.25 1ounB1 GLN 65 HG3 0.03 0.03 0.11 -0.04 2.39 2.52 1ounB1 GLN 65 HE21 0.01 -0.04 -0.01 -0.04 6.97 6.89 1ounB1 GLN 65 HE22 0.03 0.02 0.01 -0.04 7.69 7.71 1ounB1 HIS 66 H 0.13 0.22 0.17 -0.55 8.41 8.39 1ounB1 HIS 66 HA -0.01 0.26 1.08 -0.75 4.63 5.20 1ounB1 HIS 66 HB2 -0.11 -0.00 -0.02 -0.04 3.26 3.09 1ounB1 HIS 66 HB3 -0.23 -0.01 -0.12 -0.04 3.20 2.79 1ounB1 HIS 66 HD2 -0.85 -0.01 -0.20 -0.04 6.97 5.86 1ounB1 HIS 66 HE1 -0.63 0.08 -0.25 -0.04 7.75 6.90 1ounB1 SER 67 H 0.16 0.68 0.38 -0.55 8.46 9.13 1ounB1 SER 67 HA 0.02 0.14 0.84 -0.75 4.49 4.74 1ounB1 SER 67 HB2 0.01 0.05 -0.14 -0.04 3.95 3.83 1ounB1 SER 67 HB3 0.01 -0.05 0.02 -0.04 3.93 3.87 1ounB1 ILE 68 H -0.01 0.20 0.12 -0.55 8.25 8.01 1ounB1 ILE 68 HA -0.09 0.10 0.93 -0.75 4.18 4.37 1ounB1 ILE 68 HB 0.01 0.00 0.08 -0.04 1.89 1.93 1ounB1 ILE 68 HG12 -0.05 0.02 -0.13 -0.04 1.49 1.29 1ounB1 ILE 68 HG13 -0.13 -0.09 -0.22 -0.04 1.21 0.73 1ounB1 ILE 68 HG23 0.01 0.00 -0.21 -0.04 0.93 0.68 1ounB1 ILE 68 HD13 0.08 0.01 -0.12 -0.04 0.88 0.81 1ounB1 THR 69 H -0.15 0.58 0.58 -0.55 8.28 8.74 1ounB1 THR 69 HA -0.06 0.12 0.70 -0.75 4.39 4.40 1ounB1 THR 69 HB -0.17 0.03 -0.07 -0.04 4.32 4.07 1ounB1 THR 69 HG23 -0.08 -0.01 -0.15 -0.04 1.22 0.94 1ounB1 ALA 70 H -0.09 0.47 0.33 -0.55 8.40 8.57 1ounB1 ALA 70 HA -0.03 0.11 0.57 -0.75 4.34 4.25 1ounB1 ALA 70 HB3 -0.05 0.02 -0.00 -0.04 1.41 1.34 1ounB1 GLN 71 H -0.02 0.27 0.14 -0.55 8.47 8.31 1ounB1 GLN 71 HA -0.05 0.34 0.89 -0.75 4.36 4.78 1ounB1 GLN 71 HB2 -0.01 0.01 -0.03 -0.04 2.15 2.07 1ounB1 GLN 71 HB3 0.08 0.02 0.02 -0.04 2.02 2.10 1ounB1 GLN 71 HG2 0.06 -0.02 -0.12 -0.04 2.40 2.28 1ounB1 GLN 71 HG3 0.08 -0.00 0.09 -0.04 2.39 2.51 1ounB1 GLN 71 HE21 0.12 0.01 -0.04 -0.04 6.97 7.02 1ounB1 GLN 71 HE22 0.09 0.01 -0.09 -0.04 7.69 7.66 1ounB1 ASP 72 H -0.17 0.62 0.37 -0.55 8.40 8.67 1ounB1 ASP 72 HA -0.11 0.13 0.91 -0.75 4.63 4.81 1ounB1 ASP 72 HB2 -0.07 -0.01 0.14 -0.04 2.71 2.73 1ounB1 ASP 72 HB3 -0.03 0.03 0.04 -0.04 2.70 2.70 1ounB1 HIS 73 H 0.09 0.25 0.23 -0.55 8.41 8.43 1ounB1 HIS 73 HA 0.10 0.38 1.09 -0.75 4.63 5.44 1ounB1 HIS 73 HB2 0.29 -0.08 -0.08 -0.04 3.26 3.35 1ounB1 HIS 73 HB3 0.21 0.04 -0.09 -0.04 3.20 3.31 1ounB1 HIS 73 HD2 0.07 0.02 -0.10 -0.04 6.97 6.92 1ounB1 HIS 73 HE1 0.13 0.06 -0.27 -0.04 7.75 7.61 1ounB1 GLN 74 H 0.09 0.52 0.36 -0.55 8.47 8.90 1ounB1 GLN 74 HA -0.36 0.16 0.87 -0.75 4.36 4.28 1ounB1 GLN 74 HB2 -0.06 -0.05 0.00 -0.04 2.15 2.00 1ounB1 GLN 74 HB3 -0.18 0.16 -0.07 -0.04 2.02 1.88 1ounB1 GLN 74 HG2 -0.15 0.02 0.09 -0.04 2.40 2.33 1ounB1 GLN 74 HG3 -0.02 -0.00 -0.17 -0.04 2.39 2.16 1ounB1 GLN 74 HE21 -0.04 -0.01 -0.03 -0.04 6.97 6.85 1ounB1 GLN 74 HE22 -0.03 0.00 -0.02 -0.04 7.69 7.61 1ounB1 PRO 75 HA -0.16 0.23 0.85 -0.51 4.44 4.85 1ounB1 PRO 75 HB2 -0.25 0.12 -0.01 -0.04 2.28 2.10 1ounB1 PRO 75 HB3 -0.25 -0.04 0.11 -0.04 2.02 1.80 1ounB1 PRO 75 HG2 -0.71 0.06 0.06 -0.04 2.03 1.39 1ounB1 PRO 75 HG3 -1.89 -0.03 0.09 -0.04 2.03 0.16 1ounB1 PRO 75 HD2 -0.76 0.12 0.26 -0.04 3.68 3.26 1ounB1 PRO 75 HD3 -2.26 0.08 0.21 -0.04 3.65 1.64 1ounB1 THR 76 H -0.04 0.49 0.24 -0.55 8.28 8.42 1ounB1 THR 76 HA -0.08 0.26 0.89 -0.75 4.39 4.71 1ounB1 THR 76 HB -0.02 0.05 0.08 -0.04 4.32 4.39 1ounB1 THR 76 HG23 -0.01 0.05 -0.24 -0.04 1.22 0.97 1ounB1 PRO 77 HA -0.02 0.12 0.41 -0.51 4.44 4.44 1ounB1 PRO 77 HB2 -0.01 0.04 0.01 -0.04 2.28 2.28 1ounB1 PRO 77 HB3 -0.02 0.05 0.12 -0.04 2.02 2.14 1ounB1 PRO 77 HG2 -0.02 0.05 0.08 -0.04 2.03 2.10 1ounB1 PRO 77 HG3 -0.03 0.07 0.08 -0.04 2.03 2.11 1ounB1 PRO 77 HD2 -0.02 0.08 0.19 -0.04 3.68 3.89 1ounB1 PRO 77 HD3 -0.05 0.20 0.21 -0.04 3.65 3.97 1ounB1 ASP 78 H 0.01 0.05 -0.33 -0.55 8.40 7.57 1ounB1 ASP 78 HA 0.01 0.29 0.90 -0.75 4.63 5.08 1ounB1 ASP 78 HB2 0.02 -0.02 0.11 -0.04 2.71 2.78 1ounB1 ASP 78 HB3 0.01 0.05 0.14 -0.04 2.70 2.86 1ounB1 SER 79 H 0.04 0.36 -0.39 -0.55 8.46 7.93 1ounB1 SER 79 HA 0.12 0.06 0.33 -0.75 4.49 4.25 1ounB1 SER 79 HB2 0.04 0.14 0.11 -0.04 3.95 4.19 1ounB1 SER 79 HB3 0.10 -0.05 0.19 -0.04 3.93 4.13 1ounB1 CYS 80 H 0.09 -0.06 -0.20 -0.55 8.50 7.77 1ounB1 CYS 80 HA 0.37 0.29 1.18 -0.75 4.58 5.67 1ounB1 CYS 80 HB2 0.08 -0.13 -0.03 -0.04 2.97 2.84 1ounB1 CYS 80 HB3 0.13 0.21 0.23 -0.04 2.97 3.50 1ounB1 ILE 81 H 0.16 0.61 0.38 -0.55 8.25 8.84 1ounB1 ILE 81 HA -0.01 0.26 1.01 -0.75 4.18 4.69 1ounB1 ILE 81 HB -0.20 -0.04 0.04 -0.04 1.89 1.65 1ounB1 ILE 81 HG12 -0.07 -0.01 -0.05 -0.04 1.49 1.32 1ounB1 ILE 81 HG13 -0.16 0.00 -0.55 -0.04 1.21 0.46 1ounB1 ILE 81 HG23 -0.02 -0.00 -0.19 -0.04 0.93 0.68 1ounB1 ILE 81 HD13 -0.85 0.00 -0.10 -0.04 0.88 -0.10 1ounB1 ILE 82 H 0.01 0.60 0.34 -0.55 8.25 8.65 1ounB1 ILE 82 HA 0.06 0.31 1.28 -0.75 4.18 5.08 1ounB1 ILE 82 HB 0.01 -0.06 0.14 -0.04 1.89 1.94 1ounB1 ILE 82 HG12 0.02 0.02 -0.05 -0.04 1.49 1.44 1ounB1 ILE 82 HG13 0.01 -0.10 -0.21 -0.04 1.21 0.86 1ounB1 ILE 82 HG23 0.03 0.01 -0.17 -0.04 0.93 0.76 1ounB1 ILE 82 HD13 -0.02 0.00 -0.09 -0.04 0.88 0.73 1ounB1 SER 83 H 0.15 0.71 0.39 -0.55 8.46 9.17 1ounB1 SER 83 HA 0.18 0.27 1.20 -0.75 4.49 5.39 1ounB1 SER 83 HB2 0.37 -0.05 0.12 -0.04 3.95 4.35 1ounB1 SER 83 HB3 0.40 0.04 -0.02 -0.04 3.93 4.31 1ounB1 MET 84 H -0.06 0.84 0.41 -0.55 8.47 9.11 1ounB1 MET 84 HA 0.05 0.25 1.32 -0.75 4.52 5.39 1ounB1 MET 84 HB2 -0.00 -0.04 -0.05 -0.04 2.15 2.02 1ounB1 MET 84 HB3 -0.02 -0.07 0.08 -0.04 2.03 1.98 1ounB1 MET 84 HG2 0.01 0.03 -0.02 -0.04 2.63 2.61 1ounB1 MET 84 HG3 -0.00 0.06 0.16 -0.04 2.56 2.74 1ounB1 MET 84 HE3 -0.02 -0.01 -0.07 -0.04 2.10 1.96 1ounB1 VAL 85 H 0.07 0.85 0.47 -0.55 8.24 9.08 1ounB1 VAL 85 HA 0.01 0.27 1.32 -0.75 4.13 4.97 1ounB1 VAL 85 HB 0.30 -0.00 0.05 -0.04 2.12 2.42 1ounB1 VAL 85 HG13 0.11 -0.01 -0.30 -0.04 0.97 0.73 1ounB1 VAL 85 HG23 0.25 -0.01 -0.14 -0.04 0.95 1.01 1ounB1 VAL 86 H -0.12 0.63 0.45 -0.55 8.24 8.66 1ounB1 VAL 86 HA -0.47 0.33 1.18 -0.75 4.13 4.41 1ounB1 VAL 86 HB -0.13 0.01 0.08 -0.04 2.12 2.04 1ounB1 VAL 86 HG13 -0.11 -0.02 0.04 -0.04 0.97 0.83 1ounB1 VAL 86 HG23 -0.40 0.02 0.10 -0.04 0.95 0.63 1ounB1 GLY 87 H -1.00 0.57 0.42 -0.55 8.43 7.87 1ounB1 GLY 87 HA2 -0.32 -0.04 0.65 -0.51 4.01 3.79 1ounB1 GLY 87 HA3 -0.61 0.14 0.61 -0.51 4.01 3.65 1ounB1 GLN 88 H 0.01 0.73 0.45 -0.55 8.47 9.12 1ounB1 GLN 88 HA 0.07 0.27 1.06 -0.75 4.36 5.01 1ounB1 GLN 88 HB2 0.00 -0.04 -0.04 -0.04 2.15 2.03 1ounB1 GLN 88 HB3 0.01 0.02 -0.08 -0.04 2.02 1.93 1ounB1 GLN 88 HG2 -0.07 0.07 -0.18 -0.04 2.40 2.18 1ounB1 GLN 88 HG3 -0.07 -0.07 -0.25 -0.04 2.39 1.96 1ounB1 GLN 88 HE21 -0.02 -0.00 -0.09 -0.04 6.97 6.82 1ounB1 GLN 88 HE22 -0.04 -0.01 -0.11 -0.04 7.69 7.49 1ounB1 LEU 89 H 0.09 0.68 0.39 -0.55 8.37 8.98 1ounB1 LEU 89 HA -0.10 0.33 1.12 -0.75 4.35 4.95 1ounB1 LEU 89 HB2 -0.53 0.03 -0.07 -0.04 1.64 1.03 1ounB1 LEU 89 HB3 -0.22 -0.07 -0.27 -0.04 1.64 1.04 1ounB1 LEU 89 HG 0.07 0.15 0.10 -0.04 1.64 1.93 1ounB1 LEU 89 HD13 -0.12 -0.00 -0.36 -0.04 0.93 0.40 1ounB1 LEU 89 HD23 -0.03 -0.02 -0.19 -0.04 0.89 0.61 1ounB1 LYS 90 H -0.17 0.67 0.32 -0.55 8.42 8.69 1ounB1 LYS 90 HA -0.07 0.22 0.95 -0.75 4.32 4.66 1ounB1 LYS 90 HB2 -0.04 -0.05 -0.10 -0.04 1.87 1.64 1ounB1 LYS 90 HB3 -0.06 -0.03 0.07 -0.04 1.79 1.73 1ounB1 LYS 90 HG2 -0.05 -0.02 -0.31 -0.04 1.46 1.04 1ounB1 LYS 90 HG3 -0.05 0.12 -0.24 -0.04 1.46 1.25 1ounB1 LYS 90 HD2 -0.02 -0.09 -0.08 -0.04 1.69 1.47 1ounB1 LYS 90 HD3 -0.02 -0.10 -0.08 -0.04 1.68 1.44 1ounB1 LYS 90 HE2 -0.01 -0.11 -0.05 -0.04 2.99 2.78 1ounB1 LYS 90 HE3 -0.02 0.22 -0.14 -0.04 2.99 3.02 1ounB1 ALA 91 H -0.10 0.25 0.02 -0.55 8.40 8.03 1ounB1 ALA 91 HA -0.27 0.29 1.21 -0.75 4.34 4.82 1ounB1 ALA 91 HB3 -0.33 -0.02 0.04 -0.04 1.41 1.06 1ounB1 ASP 92 H -0.06 0.68 0.28 -0.55 8.40 8.76 1ounB1 ASP 92 HA 0.01 0.01 0.43 -0.75 4.63 4.33 1ounB1 ASP 92 HB2 0.06 0.10 -0.04 -0.04 2.71 2.78 1ounB1 ASP 92 HB3 0.04 -0.00 0.26 -0.04 2.70 2.97 1ounB1 GLU 93 H 0.03 0.07 0.27 -0.55 8.60 8.42 1ounB1 GLU 93 HA 0.00 0.21 0.80 -0.75 4.29 4.55 1ounB1 GLU 93 HB2 0.02 -0.01 0.10 -0.04 2.09 2.16 1ounB1 GLU 93 HB3 0.01 0.01 0.16 -0.04 1.99 2.13 1ounB1 GLU 93 HG2 0.02 -0.07 0.00 -0.04 2.34 2.26 1ounB1 GLU 93 HG3 0.01 0.00 0.01 -0.04 2.34 2.32 1ounB1 ASP 94 H 0.01 0.45 0.09 -0.55 8.40 8.40 1ounB1 ASP 94 HA 0.02 0.08 0.67 -0.75 4.63 4.64 1ounB1 ASP 94 HB2 0.02 0.01 0.10 -0.04 2.71 2.80 1ounB1 ASP 94 HB3 0.03 0.03 0.16 -0.04 2.70 2.88 1ounB1 PRO 95 HA -0.00 0.07 0.47 -0.51 4.44 4.46 1ounB1 PRO 95 HB2 0.00 0.11 -0.01 -0.04 2.28 2.34 1ounB1 PRO 95 HB3 -0.00 0.00 0.12 -0.04 2.02 2.10 1ounB1 PRO 95 HG2 0.01 0.02 0.06 -0.04 2.03 2.09 1ounB1 PRO 95 HG3 0.00 0.03 0.10 -0.04 2.03 2.12 1ounB1 PRO 95 HD2 0.02 0.07 0.22 -0.04 3.68 3.95 1ounB1 PRO 95 HD3 0.01 0.15 0.27 -0.04 3.65 4.04 1ounB1 ILE 96 H -0.00 0.05 0.16 -0.55 8.25 7.91 1ounB1 ILE 96 HA -0.01 0.22 0.56 -0.75 4.18 4.20 1ounB1 ILE 96 HB 0.00 -0.06 0.13 -0.04 1.89 1.92 1ounB1 ILE 96 HG12 -0.01 0.04 0.01 -0.04 1.49 1.50 1ounB1 ILE 96 HG13 -0.01 -0.02 0.03 -0.04 1.21 1.16 1ounB1 ILE 96 HG23 -0.00 -0.02 -0.24 -0.04 0.93 0.64 1ounB1 ILE 96 HD13 -0.01 -0.00 -0.14 -0.04 0.88 0.68 1ounB1 MET 97 H 0.01 0.68 0.45 -0.55 8.47 9.07 1ounB1 MET 97 HA 0.03 0.13 1.06 -0.75 4.52 4.99 1ounB1 MET 97 HB2 0.05 0.04 0.14 -0.04 2.15 2.33 1ounB1 MET 97 HB3 0.07 0.03 0.05 -0.04 2.03 2.14 1ounB1 MET 97 HG2 0.05 -0.01 0.10 -0.04 2.63 2.73 1ounB1 MET 97 HG3 0.04 0.08 -0.20 -0.04 2.56 2.44 1ounB1 MET 97 HE3 0.06 0.03 0.00 -0.04 2.10 2.15 1ounB1 GLY 98 H 0.02 0.14 0.22 -0.55 8.43 8.25 1ounB1 GLY 98 HA2 -0.07 0.28 0.84 -0.51 4.01 4.56 1ounB1 GLY 98 HA3 -0.08 -0.01 0.41 -0.51 4.01 3.82 1ounB1 PHE 99 H -0.45 0.51 0.38 -0.55 8.34 8.23 1ounB1 PHE 99 HA -0.29 0.12 0.79 -0.75 4.62 4.49 1ounB1 PHE 99 HB2 -0.35 0.02 -0.02 -0.04 3.15 2.75 1ounB1 PHE 99 HB3 -0.04 0.06 -0.35 -0.04 3.06 2.69 1ounB1 PHE 99 HD2 0.01 0.05 -0.51 -0.04 7.28 6.80 1ounB1 PHE 99 HE2 0.11 0.03 -0.24 -0.04 7.38 7.24 1ounB1 PHE 99 HZ -0.19 0.00 -0.24 -0.04 7.32 6.85 1ounB1 HIS 100 H -0.14 0.82 0.40 -0.55 8.41 8.94 1ounB1 HIS 100 HA -0.16 0.29 1.13 -0.75 4.63 5.14 1ounB1 HIS 100 HB2 -0.17 -0.03 0.13 -0.04 3.26 3.15 1ounB1 HIS 100 HB3 -0.11 0.01 0.04 -0.04 3.20 3.10 1ounB1 HIS 100 HD2 -0.12 0.02 0.01 -0.04 6.97 6.84 1ounB1 HIS 100 HE1 -0.10 -0.03 -0.07 -0.04 7.75 7.50 1ounB1 GLN 101 H 0.11 0.64 0.39 -0.55 8.47 9.07 1ounB1 GLN 101 HA 0.02 0.34 1.03 -0.75 4.36 5.00 1ounB1 GLN 101 HB2 0.47 -0.03 -0.13 -0.04 2.15 2.41 1ounB1 GLN 101 HB3 0.30 -0.05 -0.01 -0.04 2.02 2.22 1ounB1 GLN 101 HG2 -1.02 -0.02 -0.08 -0.04 2.40 1.25 1ounB1 GLN 101 HG3 -0.06 0.21 0.13 -0.04 2.39 2.63 1ounB1 GLN 101 HE21 0.54 0.01 -0.12 -0.04 6.97 7.36 1ounB1 GLN 101 HE22 0.18 -0.02 -0.15 -0.04 7.69 7.66 1ounB1 MET 102 H -0.26 0.57 0.43 -0.55 8.47 8.67 1ounB1 MET 102 HA -0.11 0.29 1.11 -0.75 4.52 5.05 1ounB1 MET 102 HB2 -0.04 0.00 0.02 -0.04 2.15 2.09 1ounB1 MET 102 HB3 -0.06 -0.05 0.10 -0.04 2.03 1.97 1ounB1 MET 102 HG2 0.00 0.11 0.04 -0.04 2.63 2.73 1ounB1 MET 102 HG3 -0.00 -0.03 -0.03 -0.04 2.56 2.46 1ounB1 MET 102 HE3 -0.01 -0.00 -0.08 -0.04 2.10 1.96 1ounB1 PHE 103 H 0.11 0.70 0.44 -0.55 8.34 9.04 1ounB1 PHE 103 HA 0.03 0.35 1.13 -0.75 4.62 5.38 1ounB1 PHE 103 HB2 -0.05 -0.08 0.07 -0.04 3.15 3.05 1ounB1 PHE 103 HB3 -0.16 0.03 0.00 -0.04 3.06 2.89 1ounB1 PHE 103 HD2 0.06 0.04 -0.07 -0.04 7.28 7.27 1ounB1 PHE 103 HE2 -0.31 0.01 -0.15 -0.04 7.38 6.89 1ounB1 PHE 103 HZ -0.78 0.01 -0.14 -0.04 7.32 6.37 1ounB1 LEU 104 H 0.13 0.56 0.38 -0.55 8.37 8.90 1ounB1 LEU 104 HA 0.06 0.26 1.10 -0.75 4.35 5.02 1ounB1 LEU 104 HB2 0.06 0.01 0.03 -0.04 1.64 1.70 1ounB1 LEU 104 HB3 0.07 -0.13 0.24 -0.04 1.64 1.78 1ounB1 LEU 104 HG 0.07 0.02 -0.17 -0.04 1.64 1.52 1ounB1 LEU 104 HD13 0.05 0.05 -0.04 -0.04 0.93 0.95 1ounB1 LEU 104 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1ounB1 LEU 105 H 0.03 0.85 0.42 -0.55 8.37 9.13 1ounB1 LEU 105 HA -0.02 0.29 1.10 -0.75 4.35 4.97 1ounB1 LEU 105 HB2 -0.00 -0.11 0.11 -0.04 1.64 1.60 1ounB1 LEU 105 HB3 0.11 0.04 -0.06 -0.04 1.64 1.69 1ounB1 LEU 105 HG -0.20 0.02 -0.16 -0.04 1.64 1.26 1ounB1 LEU 105 HD13 -0.37 -0.01 -0.15 -0.04 0.93 0.36 1ounB1 LEU 105 HD23 -0.94 0.01 -0.31 -0.04 0.89 -0.39 1ounB1 LYS 106 H 0.15 0.81 0.43 -0.55 8.42 9.26 1ounB1 LYS 106 HA 0.18 0.17 0.99 -0.75 4.32 4.90 1ounB1 LYS 106 HB2 0.05 -0.03 -0.11 -0.04 1.87 1.73 1ounB1 LYS 106 HB3 0.01 -0.02 -0.03 -0.04 1.79 1.71 1ounB1 LYS 106 HG2 -0.09 0.06 -0.27 -0.04 1.46 1.12 1ounB1 LYS 106 HG3 -0.04 0.02 0.09 -0.04 1.46 1.49 1ounB1 LYS 106 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 1ounB1 LYS 106 HD3 -0.01 -0.04 -0.08 -0.04 1.68 1.51 1ounB1 LYS 106 HE2 -0.00 -0.04 -0.02 -0.04 2.99 2.89 1ounB1 LYS 106 HE3 -0.04 0.01 -0.01 -0.04 2.99 2.91 1ounB1 ASN 107 H -0.51 0.25 0.15 -0.55 8.53 7.88 1ounB1 ASN 107 HA -0.90 0.27 0.69 -0.75 4.76 4.07 1ounB1 ASN 107 HB2 -2.59 0.01 0.01 -0.04 2.88 0.27 1ounB1 ASN 107 HB3 -0.73 0.01 0.16 -0.04 2.79 2.20 1ounB1 ASN 107 HD21 -0.41 0.10 -0.30 -0.04 7.03 6.38 1ounB1 ASN 107 HD22 -1.41 -0.01 -0.18 -0.04 7.74 6.09 1ounB1 ILE 108 H -0.23 0.78 0.28 -0.55 8.25 8.53 1ounB1 ILE 108 HA -0.13 0.13 0.99 -0.75 4.18 4.41 1ounB1 ILE 108 HB -0.06 0.06 0.04 -0.04 1.89 1.89 1ounB1 ILE 108 HG12 -0.05 -0.00 -0.09 -0.04 1.49 1.31 1ounB1 ILE 108 HG13 -0.10 0.02 -0.72 -0.04 1.21 0.36 1ounB1 ILE 108 HG23 -0.04 -0.01 -0.14 -0.04 0.93 0.70 1ounB1 ILE 108 HD13 -0.01 0.00 -0.14 -0.04 0.88 0.69 1ounB1 ASN 109 H -0.08 0.18 0.13 -0.55 8.53 8.21 1ounB1 ASN 109 HA -0.05 0.03 0.34 -0.75 4.76 4.33 1ounB1 ASN 109 HB2 -0.03 0.23 0.20 -0.04 2.88 3.24 1ounB1 ASN 109 HB3 -0.02 0.01 0.21 -0.04 2.79 2.94 1ounB1 ASN 109 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.91 1ounB1 ASN 109 HD22 -0.01 0.06 -0.04 -0.04 7.74 7.71 1ounB1 ASP 110 H -0.13 0.03 -0.29 -0.55 8.40 7.46 1ounB1 ASP 110 HA -0.14 -0.02 0.18 -0.75 4.63 3.90 1ounB1 ASP 110 HB2 -0.04 -0.02 -0.38 -0.04 2.71 2.23 1ounB1 ASP 110 HB3 -0.03 0.06 0.12 -0.04 2.70 2.81 1ounB1 ALA 111 H -0.13 0.33 -0.49 -0.55 8.40 7.57 1ounB1 ALA 111 HA -0.01 0.17 0.95 -0.75 4.34 4.70 1ounB1 ALA 111 HB3 0.03 0.05 -0.07 -0.04 1.41 1.37 1ounB1 TRP 112 H 0.30 0.15 0.13 -0.55 7.97 8.01 1ounB1 TRP 112 HA 0.01 0.23 0.84 -0.75 4.62 4.94 1ounB1 TRP 112 HB2 0.06 0.00 0.10 -0.04 3.23 3.35 1ounB1 TRP 112 HB3 -0.02 -0.00 -0.08 -0.04 3.23 3.08 1ounB1 TRP 112 HD1 0.04 0.03 -0.02 -0.04 7.22 7.22 1ounB1 TRP 112 HE1 0.03 0.02 -0.08 -0.04 10.20 10.12 1ounB1 TRP 112 HE3 -0.03 -0.01 -0.45 -0.04 7.59 7.05 1ounB1 TRP 112 HZ2 0.04 -0.01 -0.07 -0.04 7.44 7.36 1ounB1 TRP 112 HZ3 -0.00 0.07 -0.05 -0.04 7.13 7.11 1ounB1 TRP 112 HH2 0.03 0.14 -0.06 -0.04 7.19 7.26 1ounB1 VAL 113 H 0.11 0.67 0.44 -0.55 8.24 8.91 1ounB1 VAL 113 HA 0.13 0.28 1.03 -0.75 4.13 4.83 1ounB1 VAL 113 HB 0.08 0.03 -0.13 -0.04 2.12 2.06 1ounB1 VAL 113 HG13 0.06 0.01 -0.25 -0.04 0.97 0.75 1ounB1 VAL 113 HG23 0.03 -0.03 -0.07 -0.04 0.95 0.83 1ounB1 CYS 114 H 0.04 0.82 0.35 -0.55 8.50 9.16 1ounB1 CYS 114 HA -0.08 0.13 0.87 -0.75 4.58 4.74 1ounB1 CYS 114 HB2 -0.13 -0.02 0.06 -0.04 2.97 2.84 1ounB1 CYS 114 HB3 -0.03 0.09 0.16 -0.04 2.97 3.14 1ounB1 THR 115 H 0.08 0.68 0.48 -0.55 8.28 8.97 1ounB1 THR 115 HA 0.15 0.14 1.05 -0.75 4.39 4.97 1ounB1 THR 115 HB 0.07 -0.00 0.05 -0.04 4.32 4.40 1ounB1 THR 115 HG23 0.06 -0.00 -0.12 -0.04 1.22 1.12 1ounB1 ASN 116 H 0.13 0.24 0.34 -0.55 8.53 8.70 1ounB1 ASN 116 HA 0.13 0.29 1.03 -0.75 4.76 5.46 1ounB1 ASN 116 HB2 0.08 -0.09 0.10 -0.04 2.88 2.92 1ounB1 ASN 116 HB3 0.08 0.04 0.02 -0.04 2.79 2.88 1ounB1 ASN 116 HD21 0.05 0.01 -0.04 -0.04 7.03 7.00 1ounB1 ASN 116 HD22 0.06 0.00 -0.00 -0.04 7.74 7.75 1ounB1 ASP 117 H 0.15 0.60 0.34 -0.55 8.40 8.94 1ounB1 ASP 117 HA 0.04 0.32 1.02 -0.75 4.63 5.26 1ounB1 ASP 117 HB2 0.45 -0.02 -0.16 -0.04 2.71 2.95 1ounB1 ASP 117 HB3 0.31 0.00 0.13 -0.04 2.70 3.10 1ounB1 MET 118 H -0.08 0.61 0.38 -0.55 8.47 8.84 1ounB1 MET 118 HA 0.13 0.24 1.15 -0.75 4.52 5.28 1ounB1 MET 118 HB2 -0.01 -0.04 0.11 -0.04 2.15 2.17 1ounB1 MET 118 HB3 0.01 0.02 0.00 -0.04 2.03 2.02 1ounB1 MET 118 HG2 0.06 0.01 0.07 -0.04 2.63 2.73 1ounB1 MET 118 HG3 0.06 -0.03 -0.29 -0.04 2.56 2.26 1ounB1 MET 118 HE3 0.03 -0.00 -0.10 -0.04 2.10 1.98 1ounB1 PHE 119 H 0.18 0.69 0.43 -0.55 8.34 9.09 1ounB1 PHE 119 HA -0.09 0.32 1.26 -0.75 4.62 5.36 1ounB1 PHE 119 HB2 -0.06 0.01 -0.06 -0.04 3.15 3.00 1ounB1 PHE 119 HB3 -0.29 -0.04 0.21 -0.04 3.06 2.90 1ounB1 PHE 119 HD2 -0.90 -0.08 -0.11 -0.04 7.28 6.15 1ounB1 PHE 119 HE2 -0.62 -0.00 -0.15 -0.04 7.38 6.57 1ounB1 PHE 119 HZ -0.22 0.03 -0.15 -0.04 7.32 6.94 1ounB1 ARG 120 H -0.74 0.82 0.41 -0.55 8.46 8.40 1ounB1 ARG 120 HA -0.54 0.04 0.96 -0.75 4.34 4.05 1ounB1 ARG 120 HB2 -0.17 -0.03 0.01 -0.04 1.90 1.67 1ounB1 ARG 120 HB3 -0.16 0.18 -0.08 -0.04 1.80 1.70 1ounB1 ARG 120 HG2 -0.15 0.08 0.20 -0.04 1.67 1.75 1ounB1 ARG 120 HG3 -0.11 -0.05 -0.25 -0.04 1.67 1.21 1ounB1 ARG 120 HD2 -0.10 0.01 -0.05 -0.04 3.22 3.05 1ounB1 ARG 120 HD3 -0.08 0.05 0.01 -0.04 3.22 3.17 1ounB1 LEU 121 H -0.34 0.11 0.18 -0.55 8.37 7.78 1ounB1 LEU 121 HA -0.20 0.13 0.71 -0.75 4.35 4.24 1ounB1 LEU 121 HB2 -0.04 -0.05 0.10 -0.04 1.64 1.61 1ounB1 LEU 121 HB3 -0.00 0.15 0.08 -0.04 1.64 1.83 1ounB1 LEU 121 HG 0.01 -0.10 0.02 -0.04 1.64 1.52 1ounB1 LEU 121 HD13 0.12 0.01 0.01 -0.04 0.93 1.03 1ounB1 LEU 121 HD23 0.14 0.02 0.01 -0.04 0.89 1.02 1ounB1 ALA 122 H -0.03 0.68 0.17 -0.55 8.40 8.67 1ounB1 ALA 122 HA 0.05 0.11 0.66 -0.75 4.34 4.40 1ounB1 ALA 122 HB3 -0.04 -0.02 -0.04 -0.04 1.41 1.27 1ounB1 LEU 123 H 0.01 0.14 0.15 -0.55 8.37 8.13 1ounB1 LEU 123 HA 0.04 0.18 1.02 -0.75 4.35 4.83 1ounB1 LEU 123 HB2 0.00 -0.03 0.09 -0.04 1.64 1.67 1ounB1 LEU 123 HB3 0.03 0.07 0.04 -0.04 1.64 1.74 1ounB1 LEU 123 HG 0.00 0.02 -0.17 -0.04 1.64 1.45 1ounB1 LEU 123 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 1ounB1 LEU 123 HD23 0.03 0.08 -0.21 -0.04 0.89 0.74 1ounB1 HIS 124 H 0.12 0.13 0.07 -0.55 8.41 8.19 1ounB1 HIS 124 HA -0.00 0.16 0.41 -0.75 4.63 4.44 1ounB1 HIS 124 HB2 -0.00 0.04 0.07 -0.04 3.26 3.33 1ounB1 HIS 124 HB3 0.00 0.01 0.10 -0.04 3.20 3.27 1ounB1 HIS 124 HD2 -0.01 0.01 0.01 -0.04 6.97 6.95 1ounB1 HIS 124 HE1 -0.00 -0.01 0.02 -0.04 7.75 7.71