============================================================================= 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 30 1.040 20.432 34.600 23.689 -99.200 -91.000 TRP6 30 1.020 20.659 32.384 22.882 -99.200 -91.000 PHE 39 1.000 6.259 30.914 13.612 -99.200 -91.000 TYR 52 0.840 8.467 26.312 13.631 -99.200 -91.000 TRP 53 1.040 15.378 31.858 13.740 -99.200 -91.000 TRP6 53 1.020 17.566 31.088 13.262 -99.200 -91.000 HIS 61 0.900 18.933 31.323 6.986 -99.200 -91.000 PHE 67 1.000 27.885 34.800 26.963 -99.200 -91.000 TYR 79 0.840 14.804 18.697 19.686 -99.200 -91.000 TYR 82 0.840 15.284 14.779 7.062 -99.200 -91.000 TYR 88 0.840 10.875 25.536 6.507 -99.200 -91.000 PHE 101 1.000 28.077 40.564 15.371 -99.200 -91.000 HIS 102 0.900 33.188 43.656 12.303 -99.200 -91.000 TRP 118 1.040 18.014 18.337 23.290 -99.200 -91.000 TRP6 118 1.020 18.140 20.691 23.482 -99.200 -91.000 HIS 120 0.900 24.627 17.402 24.389 -99.200 -91.000 HIS 127 0.900 46.607 26.445 24.621 -99.200 -91.000 PHE 134 1.000 34.947 40.189 25.923 -99.200 -91.000 HIS 144 0.900 19.263 17.767 6.565 -99.200 -91.000 HIS 151 0.900 10.972 25.417 10.725 -99.200 -91.000 TYR 158 0.840 23.523 23.363 29.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhjA1 ALA 2 HA 0.01 -0.05 0.15 -0.75 4.34 3.70 1jhjA1 ALA 2 HB3 0.01 -0.01 -0.04 -0.04 1.41 1.33 1jhjA1 THR 3 H 0.00 0.18 -0.04 -0.55 8.28 7.88 1jhjA1 THR 3 HA -0.01 0.18 0.79 -0.75 4.39 4.60 1jhjA1 THR 3 HB -0.02 0.02 0.18 -0.04 4.32 4.45 1jhjA1 THR 3 HG23 -0.05 -0.03 -0.10 -0.04 1.22 1.00 1jhjA1 PRO 4 HA -0.00 0.08 0.38 -0.51 4.44 4.39 1jhjA1 PRO 4 HB2 -0.00 0.04 -0.02 -0.04 2.28 2.25 1jhjA1 PRO 4 HB3 -0.00 0.03 0.06 -0.04 2.02 2.06 1jhjA1 PRO 4 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 1jhjA1 PRO 4 HG3 -0.00 0.06 0.03 -0.04 2.03 2.07 1jhjA1 PRO 4 HD2 -0.00 0.12 0.16 -0.04 3.68 3.91 1jhjA1 PRO 4 HD3 -0.00 0.24 -0.24 -0.04 3.65 3.61 1jhjA1 ASN 5 H -0.01 0.05 -0.28 -0.55 8.53 7.75 1jhjA1 ASN 5 HA -0.01 0.27 0.85 -0.75 4.76 5.13 1jhjA1 ASN 5 HB2 -0.01 0.02 0.13 -0.04 2.88 2.98 1jhjA1 ASN 5 HB3 -0.01 -0.03 -0.01 -0.04 2.79 2.70 1jhjA1 ASN 5 HD21 -0.02 -0.02 -0.04 -0.04 7.03 6.90 1jhjA1 ASN 5 HD22 -0.02 0.01 -0.01 -0.04 7.74 7.69 1jhjA1 LYS 6 H -0.01 0.41 -0.36 -0.55 8.42 7.90 1jhjA1 LYS 6 HA -0.03 -0.02 0.42 -0.75 4.32 3.94 1jhjA1 LYS 6 HB2 -0.04 0.19 0.08 -0.04 1.87 2.06 1jhjA1 LYS 6 HB3 -0.03 -0.08 0.10 -0.04 1.79 1.74 1jhjA1 LYS 6 HG2 -0.01 -0.01 -0.05 -0.04 1.46 1.35 1jhjA1 LYS 6 HG3 -0.00 0.08 -0.36 -0.04 1.46 1.13 1jhjA1 LYS 6 HD2 -0.01 0.02 0.02 -0.04 1.69 1.68 1jhjA1 LYS 6 HD3 -0.00 -0.06 0.04 -0.04 1.68 1.61 1jhjA1 LYS 6 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.90 1jhjA1 LYS 6 HE3 0.01 0.03 -0.04 -0.04 2.99 2.95 1jhjA1 THR 7 H -0.01 0.41 0.21 -0.55 8.28 8.35 1jhjA1 THR 7 HA 0.01 0.11 0.52 -0.75 4.39 4.28 1jhjA1 THR 7 HB 0.01 -0.09 0.08 -0.04 4.32 4.28 1jhjA1 THR 7 HG23 0.03 0.04 -0.03 -0.04 1.22 1.23 1jhjA1 PRO 8 HA 0.02 0.09 0.44 -0.51 4.44 4.48 1jhjA1 PRO 8 HB2 0.02 -0.03 -0.01 -0.04 2.28 2.22 1jhjA1 PRO 8 HB3 0.01 0.01 0.09 -0.04 2.02 2.09 1jhjA1 PRO 8 HG2 0.01 -0.04 0.09 -0.04 2.03 2.05 1jhjA1 PRO 8 HG3 0.01 0.09 0.09 -0.04 2.03 2.18 1jhjA1 PRO 8 HD2 0.02 0.00 0.22 -0.04 3.68 3.88 1jhjA1 PRO 8 HD3 0.01 0.26 0.29 -0.04 3.65 4.17 1jhjA1 PRO 9 HA 0.06 0.01 0.39 -0.51 4.44 4.39 1jhjA1 PRO 9 HB2 0.09 0.05 0.02 -0.04 2.28 2.40 1jhjA1 PRO 9 HB3 0.03 0.03 -0.05 -0.04 2.02 1.99 1jhjA1 PRO 9 HG2 0.04 -0.00 0.12 -0.04 2.03 2.15 1jhjA1 PRO 9 HG3 0.04 0.03 0.09 -0.04 2.03 2.15 1jhjA1 PRO 9 HD2 0.02 0.07 0.24 -0.04 3.68 3.97 1jhjA1 PRO 9 HD3 0.02 0.17 0.16 -0.04 3.65 3.96 1jhjA1 GLY 10 H 0.20 0.48 0.27 -0.55 8.43 8.84 1jhjA1 GLY 10 HA2 -0.00 0.13 0.67 -0.51 4.01 4.30 1jhjA1 GLY 10 HA3 0.11 -0.01 0.36 -0.51 4.01 3.96 1jhjA1 ALA 11 H -0.30 0.09 0.08 -0.55 8.40 7.72 1jhjA1 ALA 11 HA 0.03 0.10 0.44 -0.75 4.34 4.15 1jhjA1 ALA 11 HB3 -0.12 0.01 -0.00 -0.04 1.41 1.26 1jhjA1 ASP 12 H 0.03 0.14 0.14 -0.55 8.40 8.17 1jhjA1 ASP 12 HA -0.19 0.17 0.49 -0.75 4.63 4.34 1jhjA1 ASP 12 HB2 0.11 0.13 0.14 -0.04 2.71 3.05 1jhjA1 ASP 12 HB3 0.00 -0.06 0.19 -0.04 2.70 2.78 1jhjA1 PRO 13 HA -0.31 0.08 0.30 -0.51 4.44 4.00 1jhjA1 PRO 13 HB2 -0.40 0.03 -0.07 -0.04 2.28 1.80 1jhjA1 PRO 13 HB3 -0.24 0.03 -0.02 -0.04 2.02 1.74 1jhjA1 PRO 13 HG2 -2.38 0.05 -0.05 -0.04 2.03 -0.39 1jhjA1 PRO 13 HG3 -1.02 0.09 -0.03 -0.04 2.03 1.03 1jhjA1 PRO 13 HD2 -1.47 0.07 0.15 -0.04 3.68 2.39 1jhjA1 PRO 13 HD3 -1.72 0.33 0.24 -0.04 3.65 2.46 1jhjA1 LYS 14 H -0.16 0.13 -0.39 -0.55 8.42 7.44 1jhjA1 LYS 14 HA -0.04 0.09 0.37 -0.75 4.32 3.99 1jhjA1 LYS 14 HB2 -0.01 -0.00 -0.02 -0.04 1.87 1.79 1jhjA1 LYS 14 HB3 -0.01 0.07 -0.01 -0.04 1.79 1.80 1jhjA1 LYS 14 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 1jhjA1 LYS 14 HG3 -0.01 -0.06 -0.00 -0.04 1.46 1.34 1jhjA1 LYS 14 HD2 0.05 0.00 -0.01 -0.04 1.69 1.69 1jhjA1 LYS 14 HD3 0.03 0.03 -0.02 -0.04 1.68 1.69 1jhjA1 LYS 14 HE2 0.05 -0.00 -0.02 -0.04 2.99 2.98 1jhjA1 LYS 14 HE3 0.11 -0.02 -0.02 -0.04 2.99 3.02 1jhjA1 GLN 15 H -0.07 0.29 -0.24 -0.55 8.47 7.90 1jhjA1 GLN 15 HA -0.03 0.07 0.34 -0.75 4.36 3.98 1jhjA1 GLN 15 HB2 -0.05 0.10 0.05 -0.04 2.15 2.21 1jhjA1 GLN 15 HB3 -0.03 0.03 -0.01 -0.04 2.02 1.96 1jhjA1 GLN 15 HG2 -0.02 -0.08 0.10 -0.04 2.40 2.36 1jhjA1 GLN 15 HG3 -0.01 0.02 0.05 -0.04 2.39 2.40 1jhjA1 GLN 15 HE21 0.01 0.06 -0.07 -0.04 6.97 6.92 1jhjA1 GLN 15 HE22 0.00 -0.09 -0.05 -0.04 7.69 7.51 1jhjA1 LEU 16 H -0.13 0.21 -0.38 -0.55 8.37 7.53 1jhjA1 LEU 16 HA -0.10 0.05 0.35 -0.75 4.35 3.89 1jhjA1 LEU 16 HB2 -0.18 -0.03 -0.00 -0.04 1.64 1.39 1jhjA1 LEU 16 HB3 -0.35 0.24 0.09 -0.04 1.64 1.58 1jhjA1 LEU 16 HG -0.36 -0.04 -0.21 -0.04 1.64 0.99 1jhjA1 LEU 16 HD13 -0.11 -0.00 -0.05 -0.04 0.93 0.72 1jhjA1 LEU 16 HD23 -0.39 -0.00 -0.12 -0.04 0.89 0.34 1jhjA1 GLU 17 H -0.11 0.44 -0.14 -0.55 8.60 8.23 1jhjA1 GLU 17 HA -0.03 0.00 0.36 -0.75 4.29 3.87 1jhjA1 GLU 17 HB2 -0.01 0.08 0.16 -0.04 2.09 2.29 1jhjA1 GLU 17 HB3 0.03 0.00 0.00 -0.04 1.99 1.98 1jhjA1 GLU 17 HG2 0.18 -0.03 -0.04 -0.04 2.34 2.41 1jhjA1 GLU 17 HG3 0.03 0.09 -0.03 -0.04 2.34 2.39 1jhjA1 ARG 18 H -0.03 0.55 -0.20 -0.55 8.46 8.23 1jhjA1 ARG 18 HA -0.01 0.05 0.49 -0.75 4.34 4.12 1jhjA1 ARG 18 HB2 -0.02 0.08 0.09 -0.04 1.90 2.00 1jhjA1 ARG 18 HB3 -0.01 -0.03 0.11 -0.04 1.80 1.82 1jhjA1 ARG 18 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 1jhjA1 ARG 18 HG3 -0.01 0.19 0.02 -0.04 1.67 1.83 1jhjA1 ARG 18 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.11 1jhjA1 ARG 18 HD3 -0.00 -0.00 -0.00 -0.04 3.22 3.17 1jhjA1 THR 19 H -0.04 0.40 -0.56 -0.55 8.28 7.54 1jhjA1 THR 19 HA -0.02 0.10 0.54 -0.75 4.39 4.26 1jhjA1 THR 19 HB -0.03 -0.04 0.12 -0.04 4.32 4.33 1jhjA1 THR 19 HG23 -0.04 0.07 0.05 -0.04 1.22 1.26 1jhjA1 GLY 20 H -0.02 0.45 -0.34 -0.55 8.43 7.98 1jhjA1 GLY 20 HA2 -0.00 0.08 0.34 -0.51 4.01 3.92 1jhjA1 GLY 20 HA3 -0.01 0.05 0.38 -0.51 4.01 3.93 1jhjA1 THR 21 H -0.02 0.09 -0.31 -0.55 8.28 7.48 1jhjA1 THR 21 HA -0.01 0.20 0.82 -0.75 4.39 4.65 1jhjA1 THR 21 HB -0.02 -0.06 0.07 -0.04 4.32 4.27 1jhjA1 THR 21 HG23 -0.02 0.06 -0.08 -0.04 1.22 1.15 1jhjA1 VAL 22 H -0.01 0.16 -0.03 -0.55 8.24 7.81 1jhjA1 VAL 22 HA 0.03 0.21 0.93 -0.75 4.13 4.54 1jhjA1 VAL 22 HB 0.11 -0.01 -0.06 -0.04 2.12 2.12 1jhjA1 VAL 22 HG13 -0.07 -0.01 -0.26 -0.04 0.97 0.59 1jhjA1 VAL 22 HG23 -0.18 -0.01 -0.28 -0.04 0.95 0.44 1jhjA1 ARG 23 H 0.13 0.55 0.21 -0.55 8.46 8.80 1jhjA1 ARG 23 HA 0.10 0.15 0.80 -0.75 4.34 4.64 1jhjA1 ARG 23 HB2 0.04 0.05 -0.15 -0.04 1.90 1.80 1jhjA1 ARG 23 HB3 0.04 0.00 -0.03 -0.04 1.80 1.77 1jhjA1 ARG 23 HG2 0.02 0.11 -0.25 -0.04 1.67 1.52 1jhjA1 ARG 23 HG3 0.03 -0.02 0.07 -0.04 1.67 1.71 1jhjA1 ARG 23 HD2 0.01 0.01 -0.04 -0.04 3.22 3.16 1jhjA1 ARG 23 HD3 0.01 -0.00 -0.07 -0.04 3.22 3.11 1jhjA1 GLU 24 H 0.07 0.17 0.14 -0.55 8.60 8.43 1jhjA1 GLU 24 HA -0.47 0.26 0.79 -0.75 4.29 4.11 1jhjA1 GLU 24 HB2 -0.05 0.01 0.13 -0.04 2.09 2.13 1jhjA1 GLU 24 HB3 -0.07 0.01 0.15 -0.04 1.99 2.03 1jhjA1 GLU 24 HG2 -0.95 0.02 0.07 -0.04 2.34 1.44 1jhjA1 GLU 24 HG3 -0.23 0.03 0.05 -0.04 2.34 2.14 1jhjA1 ILE 25 H -0.08 0.58 0.32 -0.55 8.25 8.52 1jhjA1 ILE 25 HA 0.04 0.25 1.00 -0.75 4.18 4.72 1jhjA1 ILE 25 HB 0.06 -0.01 0.11 -0.04 1.89 2.01 1jhjA1 ILE 25 HG12 0.00 0.03 -0.17 -0.04 1.49 1.31 1jhjA1 ILE 25 HG13 0.15 -0.04 -0.32 -0.04 1.21 0.96 1jhjA1 ILE 25 HG23 -0.01 0.05 -0.20 -0.04 0.93 0.73 1jhjA1 ILE 25 HD13 -0.16 0.01 -0.15 -0.04 0.88 0.54 1jhjA1 GLY 26 H 0.07 0.12 0.04 -0.55 8.43 8.12 1jhjA1 GLY 26 HA2 0.36 0.10 0.37 -0.51 4.01 4.32 1jhjA1 GLY 26 HA3 0.41 0.07 0.33 -0.51 4.01 4.31 1jhjA1 SER 27 H 0.11 0.08 -0.32 -0.55 8.46 7.78 1jhjA1 SER 27 HA 0.09 0.10 0.37 -0.75 4.49 4.31 1jhjA1 SER 27 HB2 0.03 0.03 0.09 -0.04 3.95 4.06 1jhjA1 SER 27 HB3 0.02 -0.02 0.07 -0.04 3.93 3.95 1jhjA1 GLN 28 H 0.19 0.37 -0.54 -0.55 8.47 7.94 1jhjA1 GLN 28 HA 0.12 0.11 0.62 -0.75 4.36 4.46 1jhjA1 GLN 28 HB2 0.32 0.14 0.03 -0.04 2.15 2.60 1jhjA1 GLN 28 HB3 0.19 -0.07 0.13 -0.04 2.02 2.23 1jhjA1 GLN 28 HG2 0.07 -0.01 -0.01 -0.04 2.40 2.41 1jhjA1 GLN 28 HG3 0.10 -0.11 -0.05 -0.04 2.39 2.28 1jhjA1 GLN 28 HE21 0.00 0.01 -0.02 -0.04 6.97 6.91 1jhjA1 GLN 28 HE22 0.03 -0.02 -0.00 -0.04 7.69 7.66 1jhjA1 ALA 29 H 0.17 0.43 -0.28 -0.55 8.40 8.18 1jhjA1 ALA 29 HA -0.22 0.23 0.96 -0.75 4.34 4.56 1jhjA1 ALA 29 HB3 -0.86 -0.02 -0.12 -0.04 1.41 0.36 1jhjA1 VAL 30 H -0.20 0.69 0.35 -0.55 8.24 8.53 1jhjA1 VAL 30 HA 0.10 0.11 0.81 -0.75 4.13 4.41 1jhjA1 VAL 30 HB 0.02 -0.01 -0.00 -0.04 2.12 2.09 1jhjA1 VAL 30 HG13 0.02 0.00 -0.00 -0.04 0.97 0.95 1jhjA1 VAL 30 HG23 -0.07 0.05 0.13 -0.04 0.95 1.02 1jhjA1 TRP 31 H 0.32 0.16 0.14 -0.55 7.97 8.05 1jhjA1 TRP 31 HA -0.12 0.41 1.08 -0.75 4.62 5.23 1jhjA1 TRP 31 HB2 -0.10 -0.07 0.10 -0.04 3.23 3.13 1jhjA1 TRP 31 HB3 -0.13 -0.02 -0.03 -0.04 3.23 3.01 1jhjA1 TRP 31 HD1 -0.10 0.13 -0.26 -0.04 7.22 6.95 1jhjA1 TRP 31 HE1 -0.09 0.48 0.03 -0.04 10.20 10.57 1jhjA1 TRP 31 HE3 -0.14 -0.02 -0.10 -0.04 7.59 7.29 1jhjA1 TRP 31 HZ2 -0.05 -0.14 -0.03 -0.04 7.44 7.18 1jhjA1 TRP 31 HZ3 -0.05 -0.03 -0.11 -0.04 7.13 6.90 1jhjA1 TRP 31 HH2 -0.01 -0.02 -0.20 -0.04 7.19 6.91 1jhjA1 SER 32 H 0.00 0.61 0.39 -0.55 8.46 8.92 1jhjA1 SER 32 HA 0.03 0.11 0.74 -0.75 4.49 4.62 1jhjA1 SER 32 HB2 0.04 0.04 0.05 -0.04 3.95 4.04 1jhjA1 SER 32 HB3 0.05 0.05 -0.11 -0.04 3.93 3.88 1jhjA1 LEU 33 H -0.01 0.24 0.18 -0.55 8.37 8.24 1jhjA1 LEU 33 HA -0.11 0.36 1.11 -0.75 4.35 4.95 1jhjA1 LEU 33 HB2 -0.06 -0.04 -0.02 -0.04 1.64 1.47 1jhjA1 LEU 33 HB3 -0.19 0.10 0.09 -0.04 1.64 1.60 1jhjA1 LEU 33 HG -0.24 -0.11 -0.28 -0.04 1.64 0.97 1jhjA1 LEU 33 HD13 -0.71 -0.00 -0.08 -0.04 0.93 0.09 1jhjA1 LEU 33 HD23 -0.98 0.04 -0.03 -0.04 0.89 -0.11 1jhjA1 SER 34 H 0.16 0.45 0.34 -0.55 8.46 8.87 1jhjA1 SER 34 HA 0.11 0.07 0.45 -0.75 4.49 4.36 1jhjA1 SER 34 HB2 0.18 0.12 0.12 -0.04 3.95 4.32 1jhjA1 SER 34 HB3 0.17 0.00 0.22 -0.04 3.93 4.28 1jhjA1 SER 35 H 0.35 0.23 -0.02 -0.55 8.46 8.48 1jhjA1 SER 35 HA 0.17 0.15 0.44 -0.75 4.49 4.49 1jhjA1 SER 35 HB2 0.16 0.23 0.09 -0.04 3.95 4.38 1jhjA1 SER 35 HB3 0.18 0.16 -0.17 -0.04 3.93 4.06 1jhjA1 CYS 36 H 0.19 0.41 0.24 -0.55 8.50 8.79 1jhjA1 CYS 36 HA 0.40 0.31 0.59 -0.75 4.58 5.13 1jhjA1 CYS 36 HB2 0.34 0.14 0.15 -0.04 2.97 3.56 1jhjA1 CYS 36 HB3 0.40 0.04 0.02 -0.04 2.97 3.39 1jhjA1 LYS 37 H 0.27 0.45 0.27 -0.55 8.42 8.86 1jhjA1 LYS 37 HA 0.12 0.14 0.76 -0.75 4.32 4.59 1jhjA1 LYS 37 HB2 0.05 0.05 -0.09 -0.04 1.87 1.83 1jhjA1 LYS 37 HB3 0.10 0.03 0.13 -0.04 1.79 2.02 1jhjA1 LYS 37 HG2 0.20 0.09 -0.12 -0.04 1.46 1.59 1jhjA1 LYS 37 HG3 0.05 -0.03 0.05 -0.04 1.46 1.49 1jhjA1 LYS 37 HD2 -0.13 0.00 -0.02 -0.04 1.69 1.50 1jhjA1 LYS 37 HD3 -0.53 -0.00 -0.03 -0.04 1.68 1.08 1jhjA1 LYS 37 HE2 -0.24 0.03 -0.03 -0.04 2.99 2.71 1jhjA1 LYS 37 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.85 1jhjA1 PRO 38 HA 0.07 -0.08 0.48 -0.51 4.44 4.40 1jhjA1 PRO 38 HB2 0.08 0.05 0.11 -0.04 2.28 2.48 1jhjA1 PRO 38 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1jhjA1 PRO 38 HG2 0.06 0.06 0.09 -0.04 2.03 2.20 1jhjA1 PRO 38 HG3 0.06 0.03 0.07 -0.04 2.03 2.15 1jhjA1 PRO 38 HD2 0.10 0.13 0.22 -0.04 3.68 4.09 1jhjA1 PRO 38 HD3 0.09 0.20 0.19 -0.04 3.65 4.09 1jhjA1 GLY 39 H -0.01 0.05 0.20 -0.55 8.43 8.11 1jhjA1 GLY 39 HA2 -0.21 -0.05 0.35 -0.51 4.01 3.59 1jhjA1 GLY 39 HA3 -0.32 0.17 0.63 -0.51 4.01 3.98 1jhjA1 PHE 40 H 0.13 0.46 -0.12 -0.55 8.34 8.26 1jhjA1 PHE 40 HA -0.08 0.31 0.86 -0.75 4.62 4.95 1jhjA1 PHE 40 HB2 0.04 -0.02 0.22 -0.04 3.15 3.35 1jhjA1 PHE 40 HB3 0.01 -0.06 0.23 -0.04 3.06 3.20 1jhjA1 PHE 40 HD2 -0.45 0.10 -0.21 -0.04 7.28 6.68 1jhjA1 PHE 40 HE2 -0.38 -0.01 -0.02 -0.04 7.38 6.93 1jhjA1 PHE 40 HZ -0.12 -0.04 -0.02 -0.04 7.32 7.10 1jhjA1 GLY 41 H 0.03 0.06 -0.08 -0.55 8.43 7.89 1jhjA1 GLY 41 HA2 0.23 0.24 0.75 -0.51 4.01 4.72 1jhjA1 GLY 41 HA3 0.06 -0.02 0.34 -0.51 4.01 3.88 1jhjA1 VAL 42 H -0.09 0.21 0.09 -0.55 8.24 7.89 1jhjA1 VAL 42 HA -0.20 0.12 0.23 -0.75 4.13 3.53 1jhjA1 VAL 42 HB -0.11 -0.02 0.08 -0.04 2.12 2.03 1jhjA1 VAL 42 HG13 -0.32 0.03 -0.15 -0.04 0.97 0.49 1jhjA1 VAL 42 HG23 -0.06 0.04 -0.06 -0.04 0.95 0.83 1jhjA1 ASP 43 H -0.11 0.09 -0.15 -0.55 8.40 7.68 1jhjA1 ASP 43 HA -0.18 0.12 0.34 -0.75 4.63 4.16 1jhjA1 ASP 43 HB2 -0.11 -0.04 -0.02 -0.04 2.71 2.50 1jhjA1 ASP 43 HB3 -0.11 0.07 -0.03 -0.04 2.70 2.59 1jhjA1 GLN 44 H -0.08 0.17 -0.47 -0.55 8.47 7.55 1jhjA1 GLN 44 HA -0.10 0.07 0.42 -0.75 4.36 4.00 1jhjA1 GLN 44 HB2 -0.01 0.07 -0.24 -0.04 2.15 1.92 1jhjA1 GLN 44 HB3 -0.06 0.01 -0.22 -0.04 2.02 1.71 1jhjA1 GLN 44 HG2 -0.32 0.23 0.06 -0.04 2.40 2.33 1jhjA1 GLN 44 HG3 -0.20 -0.01 -0.04 -0.04 2.39 2.10 1jhjA1 GLN 44 HE21 -0.15 -0.07 -0.10 -0.04 6.97 6.61 1jhjA1 GLN 44 HE22 -0.18 0.08 -0.10 -0.04 7.69 7.44 1jhjA1 LEU 45 H -0.12 0.45 -0.48 -0.55 8.37 7.67 1jhjA1 LEU 45 HA 0.01 0.23 0.53 -0.75 4.35 4.37 1jhjA1 LEU 45 HB2 -0.24 0.13 0.01 -0.04 1.64 1.51 1jhjA1 LEU 45 HB3 -0.03 -0.11 0.02 -0.04 1.64 1.48 1jhjA1 LEU 45 HG 0.05 0.08 -0.24 -0.04 1.64 1.50 1jhjA1 LEU 45 HD13 -0.15 -0.02 -0.14 -0.04 0.93 0.58 1jhjA1 LEU 45 HD23 0.30 0.02 -0.24 -0.04 0.89 0.94 1jhjA1 ARG 46 H -0.17 0.29 -0.24 -0.55 8.46 7.79 1jhjA1 ARG 46 HA -0.16 0.16 0.91 -0.75 4.34 4.49 1jhjA1 ARG 46 HB2 -0.29 0.04 0.04 -0.04 1.90 1.65 1jhjA1 ARG 46 HB3 -0.29 -0.04 0.13 -0.04 1.80 1.56 1jhjA1 ARG 46 HG2 -0.67 0.01 -0.24 -0.04 1.67 0.73 1jhjA1 ARG 46 HG3 -0.87 -0.03 -0.10 -0.04 1.67 0.63 1jhjA1 ARG 46 HD2 -0.45 0.22 -0.02 -0.04 3.22 2.92 1jhjA1 ARG 46 HD3 -1.81 -0.03 -0.09 -0.04 3.22 1.25 1jhjA1 ASP 47 H -0.09 0.18 -0.03 -0.55 8.40 7.91 1jhjA1 ASP 47 HA -0.07 0.17 0.64 -0.75 4.63 4.61 1jhjA1 ASP 47 HB2 -0.07 -0.02 0.14 -0.04 2.71 2.72 1jhjA1 ASP 47 HB3 -0.09 0.12 0.10 -0.04 2.70 2.79 1jhjA1 ASP 48 H -0.01 0.13 -0.40 -0.55 8.40 7.57 1jhjA1 ASP 48 HA 0.05 -0.01 0.18 -0.75 4.63 4.10 1jhjA1 ASP 48 HB2 -0.00 0.16 -0.22 -0.04 2.71 2.61 1jhjA1 ASP 48 HB3 0.02 -0.04 0.22 -0.04 2.70 2.85 1jhjA1 ASN 49 H -0.04 0.14 -0.41 -0.55 8.53 7.68 1jhjA1 ASN 49 HA -0.04 0.15 0.92 -0.75 4.76 5.03 1jhjA1 ASN 49 HB2 -0.05 0.16 -0.12 -0.04 2.88 2.83 1jhjA1 ASN 49 HB3 -0.06 0.01 0.10 -0.04 2.79 2.79 1jhjA1 ASN 49 HD21 -0.05 0.01 -0.03 -0.04 7.03 6.92 1jhjA1 ASN 49 HD22 -0.06 0.05 -0.02 -0.04 7.74 7.66 1jhjA1 LEU 50 H -0.09 0.17 0.06 -0.55 8.37 7.97 1jhjA1 LEU 50 HA -0.24 0.27 0.51 -0.75 4.35 4.14 1jhjA1 LEU 50 HB2 -0.19 -0.00 0.01 -0.04 1.64 1.41 1jhjA1 LEU 50 HB3 -0.53 0.01 0.05 -0.04 1.64 1.12 1jhjA1 LEU 50 HG -0.17 -0.01 -0.10 -0.04 1.64 1.32 1jhjA1 LEU 50 HD13 -0.43 -0.01 -0.06 -0.04 0.93 0.39 1jhjA1 LEU 50 HD23 -0.77 0.02 -0.22 -0.04 0.89 -0.13 1jhjA1 GLU 51 H -0.05 -0.03 -0.31 -0.55 8.60 7.66 1jhjA1 GLU 51 HA 0.02 0.16 0.64 -0.75 4.29 4.36 1jhjA1 GLU 51 HB2 -0.03 -0.03 0.00 -0.04 2.09 1.99 1jhjA1 GLU 51 HB3 -0.00 0.03 0.04 -0.04 1.99 2.01 1jhjA1 GLU 51 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1jhjA1 GLU 51 HG3 -0.02 -0.08 -0.03 -0.04 2.34 2.17 1jhjA1 THR 52 H -0.05 0.14 -0.20 -0.55 8.28 7.63 1jhjA1 THR 52 HA -0.18 0.17 0.85 -0.75 4.39 4.49 1jhjA1 THR 52 HB -0.22 -0.02 0.10 -0.04 4.32 4.15 1jhjA1 THR 52 HG23 -0.15 -0.03 -0.04 -0.04 1.22 0.96 1jhjA1 TYR 53 H -0.45 0.20 0.19 -0.55 8.29 7.68 1jhjA1 TYR 53 HA 0.03 0.27 0.79 -0.75 4.56 4.90 1jhjA1 TYR 53 HB2 -0.16 0.08 -0.10 -0.04 3.06 2.84 1jhjA1 TYR 53 HB3 -0.09 0.04 -0.38 -0.04 2.98 2.50 1jhjA1 TYR 53 HD2 -0.27 0.09 -0.49 -0.04 7.15 6.43 1jhjA1 TYR 53 HE2 -0.34 0.00 -0.06 -0.04 6.85 6.41 1jhjA1 TRP 54 H 0.39 0.56 0.20 -0.55 7.97 8.57 1jhjA1 TRP 54 HA 0.11 -0.03 0.13 -0.75 4.62 4.07 1jhjA1 TRP 54 HB2 0.07 -0.02 -0.14 -0.04 3.23 3.10 1jhjA1 TRP 54 HB3 0.10 0.00 0.07 -0.04 3.23 3.37 1jhjA1 TRP 54 HD1 0.10 0.28 0.14 -0.04 7.22 7.70 1jhjA1 TRP 54 HE1 0.07 0.46 0.16 -0.04 10.20 10.85 1jhjA1 TRP 54 HE3 0.12 -0.01 -0.15 -0.04 7.59 7.51 1jhjA1 TRP 54 HZ2 0.10 -0.07 0.00 -0.04 7.44 7.43 1jhjA1 TRP 54 HZ3 0.13 0.01 -0.19 -0.04 7.13 7.03 1jhjA1 TRP 54 HH2 0.16 -0.04 -0.31 -0.04 7.19 6.95 1jhjA1 GLN 55 H 0.32 0.49 0.24 -0.55 8.47 8.97 1jhjA1 GLN 55 HA -0.16 0.41 0.89 -0.75 4.36 4.75 1jhjA1 GLN 55 HB2 0.04 -0.00 -0.02 -0.04 2.15 2.13 1jhjA1 GLN 55 HB3 -0.06 -0.08 0.15 -0.04 2.02 1.99 1jhjA1 GLN 55 HG2 -0.03 0.23 -0.14 -0.04 2.40 2.42 1jhjA1 GLN 55 HG3 0.09 0.03 0.01 -0.04 2.39 2.47 1jhjA1 GLN 55 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.81 1jhjA1 GLN 55 HE22 0.01 0.06 -0.03 -0.04 7.69 7.68 1jhjA1 SER 56 H -0.73 0.32 0.14 -0.55 8.46 7.65 1jhjA1 SER 56 HA 0.07 0.18 0.33 -0.75 4.49 4.30 1jhjA1 SER 56 HB2 -0.26 -0.03 -0.02 -0.04 3.95 3.59 1jhjA1 SER 56 HB3 -0.83 0.02 0.05 -0.04 3.93 3.13 1jhjA1 ASP 57 H 0.10 0.10 -0.26 -0.55 8.40 7.79 1jhjA1 ASP 57 HA 0.02 0.10 0.38 -0.75 4.63 4.38 1jhjA1 ASP 57 HB2 0.05 0.10 -0.20 -0.04 2.71 2.62 1jhjA1 ASP 57 HB3 0.09 0.02 0.12 -0.04 2.70 2.89 1jhjA1 GLY 58 H 0.11 0.31 -0.01 -0.55 8.43 8.30 1jhjA1 GLY 58 HA2 0.09 0.08 0.37 -0.51 4.01 4.04 1jhjA1 GLY 58 HA3 0.15 0.09 0.33 -0.51 4.01 4.07 1jhjA1 SER 59 H 0.08 0.13 0.10 -0.55 8.46 8.22 1jhjA1 SER 59 HA 0.02 0.06 0.58 -0.75 4.49 4.40 1jhjA1 SER 59 HB2 0.02 0.01 0.05 -0.04 3.95 3.99 1jhjA1 SER 59 HB3 -0.01 0.11 0.05 -0.04 3.93 4.04 1jhjA1 GLN 60 H -0.11 0.08 0.14 -0.55 8.47 8.03 1jhjA1 GLN 60 HA -0.65 -0.05 0.27 -0.75 4.36 3.19 1jhjA1 GLN 60 HB2 -0.11 -0.03 0.06 -0.04 2.15 2.02 1jhjA1 GLN 60 HB3 -0.17 0.07 0.07 -0.04 2.02 1.95 1jhjA1 GLN 60 HG2 -0.34 -0.00 -0.01 -0.04 2.40 2.01 1jhjA1 GLN 60 HG3 -0.13 -0.05 0.11 -0.04 2.39 2.28 1jhjA1 GLN 60 HE21 -0.02 -0.08 0.05 -0.04 6.97 6.89 1jhjA1 GLN 60 HE22 0.04 0.34 0.13 -0.04 7.69 8.15 1jhjA1 PRO 61 HA -0.18 0.19 0.49 -0.51 4.44 4.43 1jhjA1 PRO 61 HB2 0.03 -0.03 -0.18 -0.04 2.28 2.05 1jhjA1 PRO 61 HB3 -0.01 0.00 0.01 -0.04 2.02 1.98 1jhjA1 PRO 61 HG2 0.02 -0.02 0.02 -0.04 2.03 2.01 1jhjA1 PRO 61 HG3 0.01 -0.00 0.01 -0.04 2.03 2.01 1jhjA1 PRO 61 HD2 -0.01 0.09 0.35 -0.04 3.68 4.07 1jhjA1 PRO 61 HD3 -0.02 0.06 0.11 -0.04 3.65 3.76 1jhjA1 HIS 62 H -0.06 0.40 0.27 -0.55 8.41 8.48 1jhjA1 HIS 62 HA 0.21 0.14 0.73 -0.75 4.63 4.95 1jhjA1 HIS 62 HB2 0.19 -0.05 0.12 -0.04 3.26 3.49 1jhjA1 HIS 62 HB3 0.40 -0.03 0.01 -0.04 3.20 3.54 1jhjA1 HIS 62 HD2 -0.03 0.00 -0.06 -0.04 6.97 6.83 1jhjA1 HIS 62 HE1 0.01 0.32 -0.34 -0.04 7.75 7.69 1jhjA1 LEU 63 H 0.34 0.07 0.26 -0.55 8.37 8.49 1jhjA1 LEU 63 HA 0.20 0.43 1.19 -0.75 4.35 5.42 1jhjA1 LEU 63 HB2 0.14 -0.09 0.03 -0.04 1.64 1.67 1jhjA1 LEU 63 HB3 0.11 0.03 -0.12 -0.04 1.64 1.62 1jhjA1 LEU 63 HG 0.14 0.10 -0.26 -0.04 1.64 1.58 1jhjA1 LEU 63 HD13 0.12 -0.00 -0.08 -0.04 0.93 0.93 1jhjA1 LEU 63 HD23 0.09 0.02 -0.26 -0.04 0.89 0.70 1jhjA1 VAL 64 H 0.07 0.68 0.35 -0.55 8.24 8.79 1jhjA1 VAL 64 HA -0.16 0.21 1.03 -0.75 4.13 4.45 1jhjA1 VAL 64 HB 0.00 -0.07 0.18 -0.04 2.12 2.19 1jhjA1 VAL 64 HG13 0.01 0.00 -0.13 -0.04 0.97 0.81 1jhjA1 VAL 64 HG23 -0.19 0.01 -0.12 -0.04 0.95 0.61 1jhjA1 ASN 65 H -0.07 0.76 0.31 -0.55 8.53 8.99 1jhjA1 ASN 65 HA -0.19 0.21 1.02 -0.75 4.76 5.04 1jhjA1 ASN 65 HB2 0.02 -0.06 0.10 -0.04 2.88 2.90 1jhjA1 ASN 65 HB3 -0.13 0.02 -0.06 -0.04 2.79 2.58 1jhjA1 ASN 65 HD21 0.26 0.01 -0.21 -0.04 7.03 7.05 1jhjA1 ASN 65 HD22 0.19 -0.02 -0.22 -0.04 7.74 7.65 1jhjA1 ILE 66 H -0.37 0.69 0.29 -0.55 8.25 8.32 1jhjA1 ILE 66 HA -0.91 0.20 0.84 -0.75 4.18 3.56 1jhjA1 ILE 66 HB -0.52 -0.03 0.18 -0.04 1.89 1.48 1jhjA1 ILE 66 HG12 -2.33 0.02 -0.17 -0.04 1.49 -1.02 1jhjA1 ILE 66 HG13 -0.71 -0.08 -0.53 -0.04 1.21 -0.16 1jhjA1 ILE 66 HG23 -1.10 -0.00 -0.15 -0.04 0.93 -0.36 1jhjA1 ILE 66 HD13 -0.45 -0.01 -0.15 -0.04 0.88 0.23 1jhjA1 GLN 67 H -0.47 0.70 0.28 -0.55 8.47 8.44 1jhjA1 GLN 67 HA -0.29 0.26 1.28 -0.75 4.36 4.85 1jhjA1 GLN 67 HB2 -0.13 -0.03 0.12 -0.04 2.15 2.08 1jhjA1 GLN 67 HB3 -0.08 0.11 0.01 -0.04 2.02 2.02 1jhjA1 GLN 67 HG2 -0.24 0.02 -0.15 -0.04 2.40 1.99 1jhjA1 GLN 67 HG3 -0.24 -0.11 -0.38 -0.04 2.39 1.62 1jhjA1 GLN 67 HE21 0.26 -0.05 -0.06 -0.04 6.97 7.09 1jhjA1 GLN 67 HE22 -0.05 0.06 -0.07 -0.04 7.69 7.58 1jhjA1 PHE 68 H 0.04 0.88 0.39 -0.55 8.34 9.09 1jhjA1 PHE 68 HA -0.02 0.16 0.95 -0.75 4.62 4.96 1jhjA1 PHE 68 HB2 -0.07 0.11 0.15 -0.04 3.15 3.31 1jhjA1 PHE 68 HB3 -0.05 -0.08 0.13 -0.04 3.06 3.01 1jhjA1 PHE 68 HD2 -0.07 0.07 -0.26 -0.04 7.28 6.98 1jhjA1 PHE 68 HE2 -0.08 0.02 -0.23 -0.04 7.38 7.04 1jhjA1 PHE 68 HZ -0.11 -0.09 -0.23 -0.04 7.32 6.85 1jhjA1 ARG 69 H 0.17 0.19 0.23 -0.55 8.46 8.51 1jhjA1 ARG 69 HA 0.14 0.09 0.54 -0.75 4.34 4.35 1jhjA1 ARG 69 HB2 0.08 0.02 0.13 -0.04 1.90 2.09 1jhjA1 ARG 69 HB3 0.09 -0.01 0.14 -0.04 1.80 1.99 1jhjA1 ARG 69 HG2 0.10 0.00 -0.08 -0.04 1.67 1.65 1jhjA1 ARG 69 HG3 0.07 -0.02 0.06 -0.04 1.67 1.75 1jhjA1 ARG 69 HD2 0.05 0.00 0.01 -0.04 3.22 3.24 1jhjA1 ARG 69 HD3 0.06 0.00 -0.03 -0.04 3.22 3.20 1jhjA1 ARG 70 H 0.11 0.07 -0.00 -0.55 8.46 8.09 1jhjA1 ARG 70 HA 0.09 0.16 0.82 -0.75 4.34 4.65 1jhjA1 ARG 70 HB2 -0.07 0.03 0.02 -0.04 1.90 1.84 1jhjA1 ARG 70 HB3 0.02 -0.02 -0.04 -0.04 1.80 1.71 1jhjA1 ARG 70 HG2 0.02 -0.09 0.02 -0.04 1.67 1.58 1jhjA1 ARG 70 HG3 -0.12 0.04 -0.34 -0.04 1.67 1.21 1jhjA1 ARG 70 HD2 -0.04 -0.03 -0.03 -0.04 3.22 3.08 1jhjA1 ARG 70 HD3 -0.03 -0.03 -0.03 -0.04 3.22 3.09 1jhjA1 LYS 71 H -0.38 0.09 0.08 -0.55 8.42 7.65 1jhjA1 LYS 71 HA -1.04 0.06 0.15 -0.75 4.32 2.74 1jhjA1 LYS 71 HB2 -0.44 -0.02 0.09 -0.04 1.87 1.45 1jhjA1 LYS 71 HB3 -0.27 -0.00 0.01 -0.04 1.79 1.49 1jhjA1 LYS 71 HG2 -0.25 -0.01 -0.27 -0.04 1.46 0.88 1jhjA1 LYS 71 HG3 -0.53 -0.03 -0.20 -0.04 1.46 0.66 1jhjA1 LYS 71 HD2 -0.05 -0.01 -0.03 -0.04 1.69 1.55 1jhjA1 LYS 71 HD3 -0.08 -0.00 -0.07 -0.04 1.68 1.49 1jhjA1 LYS 71 HE2 0.16 -0.03 -0.06 -0.04 2.99 3.02 1jhjA1 LYS 71 HE3 0.06 -0.01 -0.03 -0.04 2.99 2.96 1jhjA1 THR 72 H -0.39 0.62 0.32 -0.55 8.28 8.28 1jhjA1 THR 72 HA -0.31 0.13 0.98 -0.75 4.39 4.43 1jhjA1 THR 72 HB -1.06 0.03 0.06 -0.04 4.32 3.30 1jhjA1 THR 72 HG23 -0.78 0.00 -0.19 -0.04 1.22 0.21 1jhjA1 THR 73 H -0.20 0.14 0.14 -0.55 8.28 7.82 1jhjA1 THR 73 HA -0.12 0.24 0.74 -0.75 4.39 4.50 1jhjA1 THR 73 HB -0.09 -0.03 0.16 -0.04 4.32 4.32 1jhjA1 THR 73 HG23 -0.05 0.01 -0.15 -0.04 1.22 1.00 1jhjA1 VAL 74 H -0.08 0.93 0.34 -0.55 8.24 8.88 1jhjA1 VAL 74 HA -0.05 0.13 0.93 -0.75 4.13 4.39 1jhjA1 VAL 74 HB 0.01 -0.07 -0.09 -0.04 2.12 1.92 1jhjA1 VAL 74 HG13 -0.11 0.00 -0.36 -0.04 0.97 0.46 1jhjA1 VAL 74 HG23 -0.02 0.03 -0.02 -0.04 0.95 0.90 1jhjA1 LYS 75 H 0.03 0.63 0.39 -0.55 8.42 8.91 1jhjA1 LYS 75 HA 0.02 0.18 1.09 -0.75 4.32 4.86 1jhjA1 LYS 75 HB2 0.02 0.01 -0.04 -0.04 1.87 1.81 1jhjA1 LYS 75 HB3 0.05 0.02 0.00 -0.04 1.79 1.83 1jhjA1 LYS 75 HG2 0.03 -0.04 -0.20 -0.04 1.46 1.21 1jhjA1 LYS 75 HG3 0.02 0.01 0.01 -0.04 1.46 1.46 1jhjA1 LYS 75 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1jhjA1 LYS 75 HD3 0.02 -0.02 -0.15 -0.04 1.68 1.49 1jhjA1 LYS 75 HE2 0.01 -0.02 -0.08 -0.04 2.99 2.86 1jhjA1 LYS 75 HE3 0.01 0.03 -0.03 -0.04 2.99 2.95 1jhjA1 THR 76 H 0.10 0.34 0.29 -0.55 8.28 8.46 1jhjA1 THR 76 HA 0.08 0.29 0.99 -0.75 4.39 5.00 1jhjA1 THR 76 HB 0.15 -0.09 -0.04 -0.04 4.32 4.30 1jhjA1 THR 76 HG23 0.11 0.01 -0.24 -0.04 1.22 1.06 1jhjA1 LEU 77 H 0.09 0.72 0.29 -0.55 8.37 8.92 1jhjA1 LEU 77 HA 0.11 0.16 0.97 -0.75 4.35 4.83 1jhjA1 LEU 77 HB2 0.07 -0.02 -0.02 -0.04 1.64 1.63 1jhjA1 LEU 77 HB3 0.08 0.08 0.16 -0.04 1.64 1.92 1jhjA1 LEU 77 HG 0.13 -0.01 -0.32 -0.04 1.64 1.39 1jhjA1 LEU 77 HD13 0.11 0.03 -0.04 -0.04 0.93 0.99 1jhjA1 LEU 77 HD23 0.07 -0.01 -0.11 -0.04 0.89 0.80 1jhjA1 CYS 78 H 0.17 0.75 0.36 -0.55 8.50 9.23 1jhjA1 CYS 78 HA 0.11 0.43 1.12 -0.75 4.58 5.48 1jhjA1 CYS 78 HB2 0.12 -0.12 0.10 -0.04 2.97 3.04 1jhjA1 CYS 78 HB3 0.09 0.00 -0.08 -0.04 2.97 2.94 1jhjA1 ILE 79 H 0.32 0.59 0.36 -0.55 8.25 8.97 1jhjA1 ILE 79 HA 0.29 0.25 1.09 -0.75 4.18 5.04 1jhjA1 ILE 79 HB 0.16 -0.01 0.11 -0.04 1.89 2.11 1jhjA1 ILE 79 HG12 0.21 0.03 -0.08 -0.04 1.49 1.60 1jhjA1 ILE 79 HG13 0.19 -0.08 -0.46 -0.04 1.21 0.82 1jhjA1 ILE 79 HG23 0.15 -0.00 -0.17 -0.04 0.93 0.87 1jhjA1 ILE 79 HD13 0.14 0.00 -0.13 -0.04 0.88 0.85 1jhjA1 TYR 80 H -0.02 0.59 0.33 -0.55 8.29 8.64 1jhjA1 TYR 80 HA -0.45 0.25 0.85 -0.75 4.56 4.47 1jhjA1 TYR 80 HB2 -1.97 -0.03 -0.08 -0.04 3.06 0.94 1jhjA1 TYR 80 HB3 -0.55 -0.10 0.10 -0.04 2.98 2.38 1jhjA1 TYR 80 HD2 -1.41 -0.06 -0.29 -0.04 7.15 5.36 1jhjA1 TYR 80 HE2 -0.17 0.01 -0.12 -0.04 6.85 6.53 1jhjA1 ALA 81 H -0.51 0.66 0.28 -0.55 8.40 8.28 1jhjA1 ALA 81 HA -0.03 0.13 0.84 -0.75 4.34 4.53 1jhjA1 ALA 81 HB3 -0.01 0.01 -0.05 -0.04 1.41 1.32 1jhjA1 ASP 82 H -0.03 0.25 0.01 -0.55 8.40 8.08 1jhjA1 ASP 82 HA -0.11 0.29 0.86 -0.75 4.63 4.91 1jhjA1 ASP 82 HB2 -0.09 0.05 -0.24 -0.04 2.71 2.39 1jhjA1 ASP 82 HB3 0.04 0.01 0.08 -0.04 2.70 2.79 1jhjA1 TYR 83 H 0.06 0.93 0.18 -0.55 8.29 8.90 1jhjA1 TYR 83 HA -0.17 0.03 0.37 -0.75 4.56 4.04 1jhjA1 TYR 83 HB2 -0.24 0.00 0.06 -0.04 3.06 2.84 1jhjA1 TYR 83 HB3 -0.12 0.12 0.06 -0.04 2.98 3.00 1jhjA1 TYR 83 HD2 -0.33 0.06 -0.02 -0.04 7.15 6.81 1jhjA1 TYR 83 HE2 -0.10 0.02 -0.06 -0.04 6.85 6.67 1jhjA1 LYS 84 H 0.02 0.16 -0.08 -0.55 8.42 7.97 1jhjA1 LYS 84 HA -0.19 0.09 0.42 -0.75 4.32 3.88 1jhjA1 LYS 84 HB2 -0.01 -0.02 0.05 -0.04 1.87 1.85 1jhjA1 LYS 84 HB3 -0.03 0.04 0.04 -0.04 1.79 1.80 1jhjA1 LYS 84 HG2 0.04 0.02 0.03 -0.04 1.46 1.51 1jhjA1 LYS 84 HG3 0.07 -0.02 0.06 -0.04 1.46 1.53 1jhjA1 LYS 84 HD2 0.02 0.00 0.02 -0.04 1.69 1.70 1jhjA1 LYS 84 HD3 0.02 0.00 0.01 -0.04 1.68 1.67 1jhjA1 LYS 84 HE2 0.05 0.00 0.01 -0.04 2.99 3.01 1jhjA1 LYS 84 HE3 0.05 0.03 0.02 -0.04 2.99 3.05 1jhjA1 SER 85 H -0.05 0.09 -0.39 -0.55 8.46 7.56 1jhjA1 SER 85 HA -0.06 0.15 0.60 -0.75 4.49 4.43 1jhjA1 SER 85 HB2 -0.01 0.06 0.03 -0.04 3.95 3.99 1jhjA1 SER 85 HB3 -0.02 0.03 -0.01 -0.04 3.93 3.89 1jhjA1 ASP 86 H -0.10 0.38 0.04 -0.55 8.40 8.17 1jhjA1 ASP 86 HA -0.11 0.29 0.88 -0.75 4.63 4.93 1jhjA1 ASP 86 HB2 -0.04 0.01 -0.11 -0.04 2.71 2.53 1jhjA1 ASP 86 HB3 -0.08 -0.09 -0.17 -0.04 2.70 2.32 1jhjA1 GLU 87 H -0.32 0.56 0.00 -0.55 8.60 8.30 1jhjA1 GLU 87 HA -0.58 0.07 0.34 -0.75 4.29 3.36 1jhjA1 GLU 87 HB2 -0.09 0.07 -0.10 -0.04 2.09 1.92 1jhjA1 GLU 87 HB3 -0.15 -0.04 0.14 -0.04 1.99 1.90 1jhjA1 GLU 87 HG2 -0.33 0.02 0.01 -0.04 2.34 2.00 1jhjA1 GLU 87 HG3 -0.20 0.08 -0.27 -0.04 2.34 1.91 1jhjA1 SER 88 H -0.10 0.14 0.19 -0.55 8.46 8.14 1jhjA1 SER 88 HA 0.00 0.10 0.35 -0.75 4.49 4.19 1jhjA1 SER 88 HB2 -0.13 0.12 0.05 -0.04 3.95 3.95 1jhjA1 SER 88 HB3 -0.09 -0.04 0.10 -0.04 3.93 3.85 1jhjA1 TYR 89 H -0.02 0.60 -0.33 -0.55 8.29 7.98 1jhjA1 TYR 89 HA -0.24 0.40 0.72 -0.75 4.56 4.69 1jhjA1 TYR 89 HB2 -0.69 0.12 0.01 -0.04 3.06 2.46 1jhjA1 TYR 89 HB3 -0.82 -0.17 -0.05 -0.04 2.98 1.90 1jhjA1 TYR 89 HD2 -0.43 0.07 -0.23 -0.04 7.15 6.52 1jhjA1 TYR 89 HE2 -0.18 -0.03 -0.06 -0.04 6.85 6.54 1jhjA1 THR 90 H -0.00 0.47 -0.41 -0.55 8.28 7.79 1jhjA1 THR 90 HA 0.03 0.11 0.51 -0.75 4.39 4.29 1jhjA1 THR 90 HB -0.09 -0.04 0.09 -0.04 4.32 4.24 1jhjA1 THR 90 HG23 -0.00 0.02 -0.14 -0.04 1.22 1.05 1jhjA1 PRO 91 HA 0.10 0.11 0.55 -0.51 4.44 4.68 1jhjA1 PRO 91 HB2 0.10 -0.03 -0.11 -0.04 2.28 2.21 1jhjA1 PRO 91 HB3 0.10 0.00 0.06 -0.04 2.02 2.15 1jhjA1 PRO 91 HG2 0.11 -0.01 0.04 -0.04 2.03 2.13 1jhjA1 PRO 91 HG3 0.09 0.02 0.06 -0.04 2.03 2.15 1jhjA1 PRO 91 HD2 0.07 -0.02 0.22 -0.04 3.68 3.91 1jhjA1 PRO 91 HD3 0.06 0.38 0.42 -0.04 3.65 4.47 1jhjA1 SER 92 H 0.03 0.52 0.34 -0.55 8.46 8.81 1jhjA1 SER 92 HA -0.08 0.28 0.92 -0.75 4.49 4.86 1jhjA1 SER 92 HB2 -0.35 0.01 0.00 -0.04 3.95 3.57 1jhjA1 SER 92 HB3 -0.56 -0.04 -0.25 -0.04 3.93 3.04 1jhjA1 LYS 93 H 0.01 0.27 0.26 -0.55 8.42 8.41 1jhjA1 LYS 93 HA -0.00 0.34 0.92 -0.75 4.32 4.83 1jhjA1 LYS 93 HB2 -0.03 0.03 -0.11 -0.04 1.87 1.72 1jhjA1 LYS 93 HB3 -0.00 -0.15 0.09 -0.04 1.79 1.69 1jhjA1 LYS 93 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.25 1jhjA1 LYS 93 HG3 -0.01 0.08 0.02 -0.04 1.46 1.51 1jhjA1 LYS 93 HD2 -0.02 0.01 -0.06 -0.04 1.69 1.58 1jhjA1 LYS 93 HD3 -0.01 -0.02 -0.10 -0.04 1.68 1.51 1jhjA1 LYS 93 HE2 -0.00 -0.02 -0.08 -0.04 2.99 2.85 1jhjA1 LYS 93 HE3 -0.01 0.02 -0.07 -0.04 2.99 2.89 1jhjA1 ILE 94 H 0.03 0.74 0.32 -0.55 8.25 8.79 1jhjA1 ILE 94 HA 0.06 0.28 1.20 -0.75 4.18 4.98 1jhjA1 ILE 94 HB 0.07 -0.02 -0.00 -0.04 1.89 1.89 1jhjA1 ILE 94 HG12 0.11 0.03 -0.07 -0.04 1.49 1.51 1jhjA1 ILE 94 HG13 0.08 -0.11 -0.48 -0.04 1.21 0.65 1jhjA1 ILE 94 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.69 1jhjA1 ILE 94 HD13 0.11 0.00 -0.16 -0.04 0.88 0.80 1jhjA1 SER 95 H 0.06 0.64 0.39 -0.55 8.46 9.01 1jhjA1 SER 95 HA 0.03 0.24 1.10 -0.75 4.49 5.10 1jhjA1 SER 95 HB2 0.02 -0.01 0.04 -0.04 3.95 3.97 1jhjA1 SER 95 HB3 0.03 -0.03 0.15 -0.04 3.93 4.04 1jhjA1 VAL 96 H 0.03 0.67 0.38 -0.55 8.24 8.77 1jhjA1 VAL 96 HA 0.02 0.28 1.14 -0.75 4.13 4.82 1jhjA1 VAL 96 HB 0.03 -0.04 0.16 -0.04 2.12 2.23 1jhjA1 VAL 96 HG13 0.02 0.01 -0.11 -0.04 0.97 0.85 1jhjA1 VAL 96 HG23 0.05 -0.00 -0.15 -0.04 0.95 0.81 1jhjA1 ARG 97 H -0.01 0.65 0.37 -0.55 8.46 8.91 1jhjA1 ARG 97 HA -0.01 0.25 0.96 -0.75 4.34 4.79 1jhjA1 ARG 97 HB2 -0.03 -0.04 -0.04 -0.04 1.90 1.74 1jhjA1 ARG 97 HB3 -0.02 -0.02 -0.24 -0.04 1.80 1.48 1jhjA1 ARG 97 HG2 0.00 -0.02 -0.32 -0.04 1.67 1.30 1jhjA1 ARG 97 HG3 0.01 -0.08 -0.69 -0.04 1.67 0.87 1jhjA1 ARG 97 HD2 0.01 0.08 -0.20 -0.04 3.22 3.07 1jhjA1 ARG 97 HD3 0.00 0.01 -0.19 -0.04 3.22 3.00 1jhjA1 VAL 98 H -0.02 0.55 0.37 -0.55 8.24 8.59 1jhjA1 VAL 98 HA -0.04 0.35 0.99 -0.75 4.13 4.67 1jhjA1 VAL 98 HB 0.00 -0.03 0.13 -0.04 2.12 2.18 1jhjA1 VAL 98 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 1jhjA1 VAL 98 HG23 -0.00 0.01 -0.05 -0.04 0.95 0.86 1jhjA1 GLY 99 H 0.00 0.43 0.33 -0.55 8.43 8.64 1jhjA1 GLY 99 HA2 0.03 0.09 0.38 -0.51 4.01 4.00 1jhjA1 GLY 99 HA3 -0.01 0.18 0.46 -0.51 4.01 4.12 1jhjA1 ASN 100 H 0.02 0.23 0.15 -0.55 8.53 8.38 1jhjA1 ASN 100 HA 0.12 0.05 0.54 -0.75 4.76 4.72 1jhjA1 ASN 100 HB2 -0.05 -0.03 0.08 -0.04 2.88 2.84 1jhjA1 ASN 100 HB3 -0.21 0.05 0.04 -0.04 2.79 2.62 1jhjA1 ASN 100 HD21 0.03 0.03 0.04 -0.04 7.03 7.09 1jhjA1 ASN 100 HD22 -0.01 0.00 0.04 -0.04 7.74 7.73 1jhjA1 ASN 101 H -0.04 0.11 -0.06 -0.55 8.53 8.00 1jhjA1 ASN 101 HA -0.10 0.25 0.43 -0.75 4.76 4.59 1jhjA1 ASN 101 HB2 0.04 -0.07 0.09 -0.04 2.88 2.89 1jhjA1 ASN 101 HB3 -0.04 0.22 -0.13 -0.04 2.79 2.81 1jhjA1 ASN 101 HD21 0.01 0.05 -0.10 -0.04 7.03 6.96 1jhjA1 ASN 101 HD22 -0.04 0.11 -0.17 -0.04 7.74 7.61 1jhjA1 PHE 102 H 0.09 0.23 0.05 -0.55 8.34 8.16 1jhjA1 PHE 102 HA -0.16 0.10 0.18 -0.75 4.62 3.98 1jhjA1 PHE 102 HB2 -0.64 -0.02 0.05 -0.04 3.15 2.50 1jhjA1 PHE 102 HB3 -0.41 0.07 -0.05 -0.04 3.06 2.63 1jhjA1 PHE 102 HD2 -0.12 -0.01 -0.02 -0.04 7.28 7.10 1jhjA1 PHE 102 HE2 -0.06 0.02 -0.09 -0.04 7.38 7.21 1jhjA1 PHE 102 HZ -0.06 0.01 -0.11 -0.04 7.32 7.12 1jhjA1 HIS 103 H -0.13 -0.00 -0.47 -0.55 8.41 7.26 1jhjA1 HIS 103 HA 0.07 0.25 0.75 -0.75 4.63 4.94 1jhjA1 HIS 103 HB2 0.04 -0.01 -0.04 -0.04 3.26 3.21 1jhjA1 HIS 103 HB3 0.03 0.06 0.09 -0.04 3.20 3.34 1jhjA1 HIS 103 HD2 0.05 0.01 -0.04 -0.04 6.97 6.93 1jhjA1 HIS 103 HE1 -0.02 0.04 -0.08 -0.04 7.75 7.65 1jhjA1 ASN 104 H 0.01 0.31 -0.28 -0.55 8.53 8.03 1jhjA1 ASN 104 HA 0.04 0.28 0.86 -0.75 4.76 5.20 1jhjA1 ASN 104 HB2 0.01 -0.25 0.11 -0.04 2.88 2.71 1jhjA1 ASN 104 HB3 0.02 0.04 0.21 -0.04 2.79 3.02 1jhjA1 ASN 104 HD21 0.02 0.04 -0.05 -0.04 7.03 7.00 1jhjA1 ASN 104 HD22 0.01 -0.04 0.01 -0.04 7.74 7.68 1jhjA1 LEU 105 H 0.00 0.15 -0.32 -0.55 8.37 7.66 1jhjA1 LEU 105 HA -0.02 0.16 0.45 -0.75 4.35 4.19 1jhjA1 LEU 105 HB2 -0.01 0.03 -0.08 -0.04 1.64 1.54 1jhjA1 LEU 105 HB3 -0.04 -0.05 -0.21 -0.04 1.64 1.31 1jhjA1 LEU 105 HG -0.10 0.03 -0.17 -0.04 1.64 1.36 1jhjA1 LEU 105 HD13 -0.12 -0.00 -0.17 -0.04 0.93 0.59 1jhjA1 LEU 105 HD23 -0.15 -0.04 -0.53 -0.04 0.89 0.13 1jhjA1 GLN 106 H -0.01 0.61 0.37 -0.55 8.47 8.90 1jhjA1 GLN 106 HA 0.00 0.15 0.92 -0.75 4.36 4.68 1jhjA1 GLN 106 HB2 -0.00 -0.01 0.13 -0.04 2.15 2.23 1jhjA1 GLN 106 HB3 -0.00 0.04 0.06 -0.04 2.02 2.09 1jhjA1 GLN 106 HG2 0.01 0.15 -0.31 -0.04 2.40 2.21 1jhjA1 GLN 106 HG3 0.01 0.08 -0.19 -0.04 2.39 2.24 1jhjA1 GLN 106 HE21 0.00 -0.04 0.00 -0.04 6.97 6.90 1jhjA1 GLN 106 HE22 0.01 0.00 0.01 -0.04 7.69 7.67 1jhjA1 GLU 107 H 0.00 0.14 0.11 -0.55 8.60 8.31 1jhjA1 GLU 107 HA 0.00 0.10 0.63 -0.75 4.29 4.27 1jhjA1 GLU 107 HB2 0.01 -0.02 0.06 -0.04 2.09 2.10 1jhjA1 GLU 107 HB3 0.01 -0.01 0.12 -0.04 1.99 2.06 1jhjA1 GLU 107 HG2 0.01 -0.01 -0.36 -0.04 2.34 1.93 1jhjA1 GLU 107 HG3 0.01 0.07 0.03 -0.04 2.34 2.42 1jhjA1 ILE 108 H 0.01 0.61 0.52 -0.55 8.25 8.83 1jhjA1 ILE 108 HA -0.00 0.19 1.02 -0.75 4.18 4.64 1jhjA1 ILE 108 HB 0.00 0.07 0.08 -0.04 1.89 2.00 1jhjA1 ILE 108 HG12 0.00 -0.02 -0.05 -0.04 1.49 1.38 1jhjA1 ILE 108 HG13 0.01 0.02 -0.10 -0.04 1.21 1.10 1jhjA1 ILE 108 HG23 -0.01 0.01 -0.11 -0.04 0.93 0.78 1jhjA1 ILE 108 HD13 0.01 -0.01 -0.12 -0.04 0.88 0.71 1jhjA1 ARG 109 H 0.01 0.31 0.34 -0.55 8.46 8.57 1jhjA1 ARG 109 HA 0.02 0.18 0.72 -0.75 4.34 4.50 1jhjA1 ARG 109 HB2 0.03 -0.11 0.05 -0.04 1.90 1.83 1jhjA1 ARG 109 HB3 0.03 0.01 0.01 -0.04 1.80 1.81 1jhjA1 ARG 109 HG2 0.02 -0.02 -0.60 -0.04 1.67 1.03 1jhjA1 ARG 109 HG3 0.03 0.09 -0.06 -0.04 1.67 1.69 1jhjA1 ARG 109 HD2 0.03 -0.07 0.06 -0.04 3.22 3.20 1jhjA1 ARG 109 HD3 0.02 0.03 0.18 -0.04 3.22 3.40 1jhjA1 GLN 110 H 0.02 0.30 0.15 -0.55 8.47 8.39 1jhjA1 GLN 110 HA 0.02 0.22 1.04 -0.75 4.36 4.88 1jhjA1 GLN 110 HB2 0.01 0.02 0.01 -0.04 2.15 2.15 1jhjA1 GLN 110 HB3 0.01 -0.00 0.05 -0.04 2.02 2.04 1jhjA1 GLN 110 HG2 0.01 -0.05 -0.01 -0.04 2.40 2.32 1jhjA1 GLN 110 HG3 0.01 0.02 0.12 -0.04 2.39 2.50 1jhjA1 GLN 110 HE21 0.00 -0.00 -0.04 -0.04 6.97 6.89 1jhjA1 GLN 110 HE22 0.01 -0.01 -0.08 -0.04 7.69 7.56 1jhjA1 LEU 111 H 0.03 0.79 0.32 -0.55 8.37 8.96 1jhjA1 LEU 111 HA 0.03 0.19 0.97 -0.75 4.35 4.78 1jhjA1 LEU 111 HB2 0.05 -0.10 -0.01 -0.04 1.64 1.53 1jhjA1 LEU 111 HB3 0.04 0.08 -0.10 -0.04 1.64 1.62 1jhjA1 LEU 111 HG 0.05 -0.02 -0.19 -0.04 1.64 1.44 1jhjA1 LEU 111 HD13 0.08 -0.01 -0.16 -0.04 0.93 0.80 1jhjA1 LEU 111 HD23 0.05 0.03 -0.14 -0.04 0.89 0.78 1jhjA1 GLU 112 H 0.01 0.25 0.19 -0.55 8.60 8.51 1jhjA1 GLU 112 HA -0.01 0.25 0.94 -0.75 4.29 4.71 1jhjA1 GLU 112 HB2 -0.01 -0.04 0.05 -0.04 2.09 2.05 1jhjA1 GLU 112 HB3 -0.01 -0.01 0.14 -0.04 1.99 2.06 1jhjA1 GLU 112 HG2 -0.03 -0.05 -0.03 -0.04 2.34 2.19 1jhjA1 GLU 112 HG3 -0.05 0.08 -0.09 -0.04 2.34 2.24 1jhjA1 LEU 113 H -0.02 0.71 0.17 -0.55 8.37 8.69 1jhjA1 LEU 113 HA 0.02 0.16 0.95 -0.75 4.35 4.73 1jhjA1 LEU 113 HB2 0.09 0.09 0.03 -0.04 1.64 1.80 1jhjA1 LEU 113 HB3 0.08 -0.02 -0.06 -0.04 1.64 1.60 1jhjA1 LEU 113 HG 0.05 -0.07 -0.54 -0.04 1.64 1.04 1jhjA1 LEU 113 HD13 0.08 -0.02 -0.25 -0.04 0.93 0.70 1jhjA1 LEU 113 HD23 0.05 0.03 -0.13 -0.04 0.89 0.80 1jhjA1 VAL 114 H 0.01 0.21 0.11 -0.55 8.24 8.02 1jhjA1 VAL 114 HA 0.02 0.16 0.97 -0.75 4.13 4.53 1jhjA1 VAL 114 HB -0.02 0.10 0.18 -0.04 2.12 2.34 1jhjA1 VAL 114 HG13 -0.05 -0.02 -0.21 -0.04 0.97 0.66 1jhjA1 VAL 114 HG23 -0.04 0.01 -0.16 -0.04 0.95 0.72 1jhjA1 GLU 115 H 0.46 0.17 0.07 -0.55 8.60 8.75 1jhjA1 GLU 115 HA -0.64 0.01 0.34 -0.75 4.29 3.24 1jhjA1 GLU 115 HB2 -0.19 0.07 -0.09 -0.04 2.09 1.84 1jhjA1 GLU 115 HB3 -0.34 -0.01 0.15 -0.04 1.99 1.74 1jhjA1 GLU 115 HG2 -1.80 0.02 0.05 -0.04 2.34 0.57 1jhjA1 GLU 115 HG3 -0.35 -0.06 -0.03 -0.04 2.34 1.86 1jhjA1 PRO 116 HA -0.02 0.25 0.41 -0.51 4.44 4.57 1jhjA1 PRO 116 HB2 -0.05 0.08 -0.01 -0.04 2.28 2.26 1jhjA1 PRO 116 HB3 0.01 0.03 -0.00 -0.04 2.02 2.02 1jhjA1 PRO 116 HG2 -0.02 -0.13 -0.17 -0.04 2.03 1.68 1jhjA1 PRO 116 HG3 0.05 0.13 -0.08 -0.04 2.03 2.09 1jhjA1 PRO 116 HD2 -0.08 0.04 -0.00 -0.04 3.68 3.59 1jhjA1 PRO 116 HD3 0.10 0.04 -0.39 -0.04 3.65 3.36 1jhjA1 SER 117 H -0.05 0.20 0.10 -0.55 8.46 8.16 1jhjA1 SER 117 HA -0.08 -0.02 0.99 -0.75 4.49 4.62 1jhjA1 SER 117 HB2 -0.00 -0.05 0.25 -0.04 3.95 4.10 1jhjA1 SER 117 HB3 0.00 0.07 -0.04 -0.04 3.93 3.92 1jhjA1 GLY 118 H -0.33 0.52 0.21 -0.55 8.43 8.29 1jhjA1 GLY 118 HA2 -0.97 -0.01 0.27 -0.51 4.01 2.79 1jhjA1 GLY 118 HA3 -0.13 0.14 0.75 -0.51 4.01 4.27 1jhjA1 TRP 119 H 0.32 0.19 0.12 -0.55 7.97 8.06 1jhjA1 TRP 119 HA 0.06 0.21 0.71 -0.75 4.62 4.85 1jhjA1 TRP 119 HB2 0.23 0.08 -0.08 -0.04 3.23 3.41 1jhjA1 TRP 119 HB3 0.17 0.01 -0.17 -0.04 3.23 3.21 1jhjA1 TRP 119 HD1 0.25 0.05 -0.06 -0.04 7.22 7.42 1jhjA1 TRP 119 HE1 0.16 -0.01 -0.04 -0.04 10.20 10.26 1jhjA1 TRP 119 HE3 0.11 0.02 -0.38 -0.04 7.59 7.30 1jhjA1 TRP 119 HZ2 0.03 -0.00 -0.13 -0.04 7.44 7.30 1jhjA1 TRP 119 HZ3 0.13 0.10 -0.41 -0.04 7.13 6.91 1jhjA1 TRP 119 HH2 0.07 0.01 -0.24 -0.04 7.19 6.99 1jhjA1 ILE 120 H 0.30 0.71 0.42 -0.55 8.25 9.13 1jhjA1 ILE 120 HA 0.22 0.16 0.81 -0.75 4.18 4.61 1jhjA1 ILE 120 HB 0.16 -0.06 0.24 -0.04 1.89 2.19 1jhjA1 ILE 120 HG12 0.07 0.04 -0.07 -0.04 1.49 1.50 1jhjA1 ILE 120 HG13 0.05 0.05 -0.06 -0.04 1.21 1.21 1jhjA1 ILE 120 HG23 0.12 0.01 -0.16 -0.04 0.93 0.86 1jhjA1 ILE 120 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 1jhjA1 HIS 121 H 0.33 0.22 0.15 -0.55 8.41 8.56 1jhjA1 HIS 121 HA 0.14 0.20 0.95 -0.75 4.63 5.17 1jhjA1 HIS 121 HB2 0.06 0.01 0.13 -0.04 3.26 3.42 1jhjA1 HIS 121 HB3 0.05 0.01 -0.08 -0.04 3.20 3.14 1jhjA1 HIS 121 HD2 0.17 -0.02 -0.38 -0.04 6.97 6.69 1jhjA1 HIS 121 HE1 -0.16 -0.06 -0.22 -0.04 7.75 7.26 1jhjA1 VAL 122 H 0.12 0.70 0.30 -0.55 8.24 8.81 1jhjA1 VAL 122 HA 0.09 0.24 0.99 -0.75 4.13 4.71 1jhjA1 VAL 122 HB 0.09 -0.08 0.13 -0.04 2.12 2.21 1jhjA1 VAL 122 HG13 0.06 0.04 -0.13 -0.04 0.97 0.90 1jhjA1 VAL 122 HG23 0.10 0.01 -0.26 -0.04 0.95 0.76 1jhjA1 PRO 123 HA 0.06 0.15 0.70 -0.51 4.44 4.84 1jhjA1 PRO 123 HB2 0.03 0.01 0.09 -0.04 2.28 2.37 1jhjA1 PRO 123 HB3 0.03 0.04 0.11 -0.04 2.02 2.17 1jhjA1 PRO 123 HG2 0.04 0.05 0.07 -0.04 2.03 2.15 1jhjA1 PRO 123 HG3 0.06 0.00 -0.00 -0.04 2.03 2.05 1jhjA1 PRO 123 HD2 0.05 0.11 0.23 -0.04 3.68 4.03 1jhjA1 PRO 123 HD3 0.08 0.25 0.04 -0.04 3.65 3.99 1jhjA1 LEU 124 H 0.04 0.67 0.23 -0.55 8.37 8.75 1jhjA1 LEU 124 HA 0.02 0.22 0.82 -0.75 4.35 4.66 1jhjA1 LEU 124 HB2 0.02 0.04 -0.21 -0.04 1.64 1.46 1jhjA1 LEU 124 HB3 0.01 -0.03 0.06 -0.04 1.64 1.64 1jhjA1 LEU 124 HG 0.05 0.03 -0.32 -0.04 1.64 1.36 1jhjA1 LEU 124 HD13 0.04 -0.04 -0.27 -0.04 0.93 0.62 1jhjA1 LEU 124 HD23 0.03 0.04 -0.22 -0.04 0.89 0.69 1jhjA1 THR 125 H 0.02 0.10 -0.24 -0.55 8.28 7.61 1jhjA1 THR 125 HA 0.01 0.15 0.57 -0.75 4.39 4.36 1jhjA1 THR 125 HB 0.01 -0.08 -0.24 -0.04 4.32 3.97 1jhjA1 THR 125 HG23 0.02 -0.02 -0.14 -0.04 1.22 1.03 1jhjA1 ASP 126 H -0.00 0.52 0.14 -0.55 8.40 8.51 1jhjA1 ASP 126 HA -0.03 0.26 0.73 -0.75 4.63 4.83 1jhjA1 ASP 126 HB2 -0.08 -0.12 0.21 -0.04 2.71 2.68 1jhjA1 ASP 126 HB3 -0.02 0.09 0.06 -0.04 2.70 2.78 1jhjA1 ASN 127 H -0.18 0.18 0.15 -0.55 8.53 8.13 1jhjA1 ASN 127 HA -0.10 0.19 0.52 -0.75 4.76 4.62 1jhjA1 ASN 127 HB2 -0.44 -0.01 0.06 -0.04 2.88 2.46 1jhjA1 ASN 127 HB3 -0.16 0.04 0.18 -0.04 2.79 2.81 1jhjA1 ASN 127 HD21 -0.07 0.04 0.04 -0.04 7.03 7.00 1jhjA1 ASN 127 HD22 -0.14 -0.01 0.05 -0.04 7.74 7.60 1jhjA1 HIS 128 H -0.09 -0.02 -0.53 -0.55 8.41 7.22 1jhjA1 HIS 128 HA 0.00 0.26 0.83 -0.75 4.63 4.96 1jhjA1 HIS 128 HB2 -0.00 -0.05 0.03 -0.04 3.26 3.19 1jhjA1 HIS 128 HB3 -0.00 0.05 0.15 -0.04 3.20 3.36 1jhjA1 HIS 128 HD2 -0.00 0.01 -0.03 -0.04 6.97 6.91 1jhjA1 HIS 128 HE1 0.00 0.02 -0.04 -0.04 7.75 7.69 1jhjA1 LYS 129 H 0.01 0.38 -0.25 -0.55 8.42 8.00 1jhjA1 LYS 129 HA 0.02 0.10 0.26 -0.75 4.32 3.95 1jhjA1 LYS 129 HB2 0.04 0.22 -0.15 -0.04 1.87 1.93 1jhjA1 LYS 129 HB3 0.02 -0.03 0.17 -0.04 1.79 1.91 1jhjA1 LYS 129 HG2 0.02 0.02 -0.01 -0.04 1.46 1.44 1jhjA1 LYS 129 HG3 0.03 -0.02 -0.21 -0.04 1.46 1.22 1jhjA1 LYS 129 HD2 0.02 0.01 -0.09 -0.04 1.69 1.60 1jhjA1 LYS 129 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.62 1jhjA1 LYS 129 HE2 0.01 0.00 -0.02 -0.04 2.99 2.94 1jhjA1 LYS 129 HE3 0.02 0.01 -0.05 -0.04 2.99 2.93 1jhjA1 LYS 130 H 0.05 -0.13 -0.56 -0.55 8.42 7.23 1jhjA1 LYS 130 HA 0.02 0.23 0.75 -0.75 4.32 4.57 1jhjA1 LYS 130 HB2 0.05 -0.11 -0.05 -0.04 1.87 1.72 1jhjA1 LYS 130 HB3 0.02 0.09 0.06 -0.04 1.79 1.92 1jhjA1 LYS 130 HG2 0.03 0.04 -0.07 -0.04 1.46 1.42 1jhjA1 LYS 130 HG3 0.07 0.14 -0.11 -0.04 1.46 1.51 1jhjA1 LYS 130 HD2 0.04 -0.06 -0.02 -0.04 1.69 1.61 1jhjA1 LYS 130 HD3 0.01 0.02 -0.01 -0.04 1.68 1.66 1jhjA1 LYS 130 HE2 0.00 0.01 -0.01 -0.04 2.99 2.96 1jhjA1 LYS 130 HE3 0.00 0.03 0.01 -0.04 2.99 2.99 1jhjA1 PRO 131 HA 0.00 0.07 0.42 -0.51 4.44 4.42 1jhjA1 PRO 131 HB2 -0.02 -0.03 -0.03 -0.04 2.28 2.17 1jhjA1 PRO 131 HB3 -0.01 0.05 -0.12 -0.04 2.02 1.91 1jhjA1 PRO 131 HG2 -0.00 0.02 0.05 -0.04 2.03 2.05 1jhjA1 PRO 131 HG3 0.00 0.03 0.06 -0.04 2.03 2.08 1jhjA1 PRO 131 HD2 0.00 0.08 0.17 -0.04 3.68 3.89 1jhjA1 PRO 131 HD3 0.01 0.14 0.23 -0.04 3.65 3.99 1jhjA1 THR 132 H -0.01 0.60 0.38 -0.55 8.28 8.70 1jhjA1 THR 132 HA -0.01 -0.01 0.54 -0.75 4.39 4.15 1jhjA1 THR 132 HB -0.01 -0.07 -0.01 -0.04 4.32 4.18 1jhjA1 THR 132 HG23 -0.01 0.03 -0.13 -0.04 1.22 1.07 1jhjA1 ARG 133 H -0.03 0.19 0.17 -0.55 8.46 8.24 1jhjA1 ARG 133 HA -0.12 0.25 0.60 -0.75 4.34 4.32 1jhjA1 ARG 133 HB2 -0.05 -0.04 0.12 -0.04 1.90 1.88 1jhjA1 ARG 133 HB3 -0.11 -0.04 -0.14 -0.04 1.80 1.47 1jhjA1 ARG 133 HG2 -0.10 -0.02 -0.17 -0.04 1.67 1.33 1jhjA1 ARG 133 HG3 -0.05 0.09 -0.17 -0.04 1.67 1.49 1jhjA1 ARG 133 HD2 -0.05 0.01 -0.06 -0.04 3.22 3.08 1jhjA1 ARG 133 HD3 -0.04 -0.02 -0.04 -0.04 3.22 3.08 1jhjA1 THR 134 H -0.17 0.74 0.25 -0.55 8.28 8.56 1jhjA1 THR 134 HA -0.02 0.13 0.77 -0.75 4.39 4.52 1jhjA1 THR 134 HB -0.01 0.04 -0.29 -0.04 4.32 4.02 1jhjA1 THR 134 HG23 0.02 0.04 -0.25 -0.04 1.22 0.99 1jhjA1 PHE 135 H 0.26 0.24 0.18 -0.55 8.34 8.47 1jhjA1 PHE 135 HA 0.10 0.21 0.78 -0.75 4.62 4.96 1jhjA1 PHE 135 HB2 -0.01 0.06 0.25 -0.04 3.15 3.42 1jhjA1 PHE 135 HB3 0.01 0.09 0.11 -0.04 3.06 3.24 1jhjA1 PHE 135 HD2 0.02 0.07 -0.13 -0.04 7.28 7.20 1jhjA1 PHE 135 HE2 0.01 0.05 -0.03 -0.04 7.38 7.37 1jhjA1 PHE 135 HZ 0.01 -0.02 -0.01 -0.04 7.32 7.26 1jhjA1 MET 136 H 0.11 0.06 0.16 -0.55 8.47 8.26 1jhjA1 MET 136 HA -0.06 0.33 0.99 -0.75 4.52 5.02 1jhjA1 MET 136 HB2 -0.12 0.08 -0.26 -0.04 2.15 1.81 1jhjA1 MET 136 HB3 -0.08 0.04 -0.29 -0.04 2.03 1.66 1jhjA1 MET 136 HG2 -0.25 -0.08 -0.64 -0.04 2.63 1.62 1jhjA1 MET 136 HG3 -0.33 0.10 -0.25 -0.04 2.56 2.04 1jhjA1 MET 136 HE3 -1.37 0.01 -0.23 -0.04 2.10 0.48 1jhjA1 ILE 137 H -0.21 0.70 0.36 -0.55 8.25 8.55 1jhjA1 ILE 137 HA -0.07 0.30 1.11 -0.75 4.18 4.76 1jhjA1 ILE 137 HB -0.18 -0.06 0.12 -0.04 1.89 1.73 1jhjA1 ILE 137 HG12 0.00 0.06 -0.08 -0.04 1.49 1.43 1jhjA1 ILE 137 HG13 0.06 -0.07 -0.34 -0.04 1.21 0.82 1jhjA1 ILE 137 HG23 -0.05 -0.00 -0.16 -0.04 0.93 0.68 1jhjA1 ILE 137 HD13 0.04 -0.01 -0.13 -0.04 0.88 0.73 1jhjA1 GLN 138 H -0.08 0.75 0.29 -0.55 8.47 8.88 1jhjA1 GLN 138 HA -0.13 0.31 1.14 -0.75 4.36 4.92 1jhjA1 GLN 138 HB2 -0.18 -0.04 -0.15 -0.04 2.15 1.74 1jhjA1 GLN 138 HB3 -0.07 -0.07 0.01 -0.04 2.02 1.85 1jhjA1 GLN 138 HG2 0.01 -0.00 -0.43 -0.04 2.40 1.93 1jhjA1 GLN 138 HG3 -0.02 0.03 -0.13 -0.04 2.39 2.23 1jhjA1 GLN 138 HE21 0.20 0.02 -0.11 -0.04 6.97 7.04 1jhjA1 GLN 138 HE22 0.10 -0.02 -0.16 -0.04 7.69 7.58 1jhjA1 ILE 139 H -0.03 0.68 0.32 -0.55 8.25 8.68 1jhjA1 ILE 139 HA 0.04 0.23 1.06 -0.75 4.18 4.76 1jhjA1 ILE 139 HB 0.08 -0.08 0.18 -0.04 1.89 2.03 1jhjA1 ILE 139 HG12 0.05 0.03 -0.09 -0.04 1.49 1.43 1jhjA1 ILE 139 HG13 -0.02 -0.03 -0.18 -0.04 1.21 0.94 1jhjA1 ILE 139 HG23 0.13 -0.00 -0.16 -0.04 0.93 0.86 1jhjA1 ILE 139 HD13 0.09 -0.01 -0.09 -0.04 0.88 0.82 1jhjA1 ALA 140 H 0.07 0.75 0.34 -0.55 8.40 9.01 1jhjA1 ALA 140 HA 0.14 0.34 1.11 -0.75 4.34 5.17 1jhjA1 ALA 140 HB3 0.06 -0.02 -0.04 -0.04 1.41 1.37 1jhjA1 VAL 141 H 0.21 0.77 0.29 -0.55 8.24 8.96 1jhjA1 VAL 141 HA 0.11 0.15 0.95 -0.75 4.13 4.59 1jhjA1 VAL 141 HB 0.26 -0.10 0.22 -0.04 2.12 2.47 1jhjA1 VAL 141 HG13 0.11 -0.00 -0.09 -0.04 0.97 0.95 1jhjA1 VAL 141 HG23 0.23 0.01 -0.05 -0.04 0.95 1.09 1jhjA1 LEU 142 H 0.04 0.61 0.35 -0.55 8.37 8.82 1jhjA1 LEU 142 HA -0.01 0.07 0.67 -0.75 4.35 4.33 1jhjA1 LEU 142 HB2 0.01 -0.00 -0.03 -0.04 1.64 1.57 1jhjA1 LEU 142 HB3 -0.00 -0.01 0.02 -0.04 1.64 1.61 1jhjA1 LEU 142 HG 0.03 0.05 -0.09 -0.04 1.64 1.59 1jhjA1 LEU 142 HD13 0.01 -0.01 -0.10 -0.04 0.93 0.79 1jhjA1 LEU 142 HD23 0.02 -0.01 -0.17 -0.04 0.89 0.69 1jhjA1 ALA 143 H 0.02 0.29 0.21 -0.55 8.40 8.37 1jhjA1 ALA 143 HA -0.01 0.17 0.40 -0.75 4.34 4.14 1jhjA1 ALA 143 HB3 -0.03 0.03 0.01 -0.04 1.41 1.38 1jhjA1 ASN 144 H -0.01 0.28 0.15 -0.55 8.53 8.40 1jhjA1 ASN 144 HA 0.06 0.00 0.87 -0.75 4.76 4.94 1jhjA1 ASN 144 HB2 -0.03 0.14 0.02 -0.04 2.88 2.98 1jhjA1 ASN 144 HB3 0.00 0.26 -0.05 -0.04 2.79 2.97 1jhjA1 ASN 144 HD21 0.09 -0.17 -0.55 -0.04 7.03 6.36 1jhjA1 ASN 144 HD22 0.01 0.39 -0.50 -0.04 7.74 7.60 1jhjA1 HIS 145 H 0.29 0.65 0.13 -0.55 8.41 8.93 1jhjA1 HIS 145 HA 0.00 0.00 0.48 -0.75 4.63 4.36 1jhjA1 HIS 145 HB2 0.13 0.14 0.07 -0.04 3.26 3.56 1jhjA1 HIS 145 HB3 0.14 -0.06 -0.01 -0.04 3.20 3.23 1jhjA1 HIS 145 HD2 -0.23 -0.01 0.06 -0.04 6.97 6.74 1jhjA1 HIS 145 HE1 -0.03 0.18 -0.08 -0.04 7.75 7.78 1jhjA1 GLN 146 H 0.06 0.11 0.16 -0.55 8.47 8.26 1jhjA1 GLN 146 HA 0.02 0.01 0.38 -0.75 4.36 4.01 1jhjA1 GLN 146 HB2 0.08 0.02 -0.32 -0.04 2.15 1.89 1jhjA1 GLN 146 HB3 0.02 0.03 0.16 -0.04 2.02 2.18 1jhjA1 GLN 146 HG2 0.06 0.03 0.03 -0.04 2.40 2.47 1jhjA1 GLN 146 HG3 0.08 -0.01 0.09 -0.04 2.39 2.51 1jhjA1 GLN 146 HE21 0.19 0.01 -0.04 -0.04 6.97 7.09 1jhjA1 GLN 146 HE22 0.07 0.01 -0.02 -0.04 7.69 7.72 1jhjA1 ASN 147 H -0.02 0.10 -0.11 -0.55 8.53 7.96 1jhjA1 ASN 147 HA -0.03 0.01 0.24 -0.75 4.76 4.22 1jhjA1 ASN 147 HB2 -0.02 -0.08 -0.14 -0.04 2.88 2.59 1jhjA1 ASN 147 HB3 -0.04 0.21 -0.09 -0.04 2.79 2.83 1jhjA1 ASN 147 HD21 -0.03 -0.03 0.02 -0.04 7.03 6.95 1jhjA1 ASN 147 HD22 -0.03 0.02 0.03 -0.04 7.74 7.72 1jhjA1 GLY 148 H -0.05 0.28 -0.43 -0.55 8.43 7.69 1jhjA1 GLY 148 HA2 -0.19 -0.07 0.43 -0.51 4.01 3.67 1jhjA1 GLY 148 HA3 -0.17 0.50 0.30 -0.51 4.01 4.13 1jhjA1 ARG 149 H -0.19 0.06 0.18 -0.55 8.46 7.96 1jhjA1 ARG 149 HA -0.02 0.08 0.58 -0.75 4.34 4.22 1jhjA1 ARG 149 HB2 -0.06 0.03 0.12 -0.04 1.90 1.95 1jhjA1 ARG 149 HB3 -0.09 -0.10 0.18 -0.04 1.80 1.75 1jhjA1 ARG 149 HG2 0.05 0.07 -0.24 -0.04 1.67 1.51 1jhjA1 ARG 149 HG3 0.01 -0.03 0.01 -0.04 1.67 1.61 1jhjA1 ARG 149 HD2 -0.01 -0.01 -0.02 -0.04 3.22 3.14 1jhjA1 ARG 149 HD3 -0.00 -0.03 -0.07 -0.04 3.22 3.07 1jhjA1 ASP 150 H -0.22 0.03 0.05 -0.55 8.40 7.71 1jhjA1 ASP 150 HA -0.22 0.11 0.62 -0.75 4.63 4.39 1jhjA1 ASP 150 HB2 -0.04 -0.03 0.03 -0.04 2.71 2.63 1jhjA1 ASP 150 HB3 -0.11 0.08 -0.00 -0.04 2.70 2.63 1jhjA1 THR 151 H -0.58 -0.02 0.15 -0.55 8.28 7.28 1jhjA1 THR 151 HA -0.12 0.35 1.00 -0.75 4.39 4.87 1jhjA1 THR 151 HB -0.12 0.11 0.04 -0.04 4.32 4.31 1jhjA1 THR 151 HG23 0.03 0.00 -0.21 -0.04 1.22 1.00 1jhjA1 HIS 152 H -0.02 0.73 0.32 -0.55 8.41 8.90 1jhjA1 HIS 152 HA -0.23 0.46 1.07 -0.75 4.63 5.18 1jhjA1 HIS 152 HB2 -0.15 -0.04 -0.01 -0.04 3.26 3.02 1jhjA1 HIS 152 HB3 -0.21 -0.03 -0.15 -0.04 3.20 2.77 1jhjA1 HIS 152 HD2 -0.30 0.17 -0.07 -0.04 6.97 6.72 1jhjA1 HIS 152 HE1 -1.08 0.00 -0.07 -0.04 7.75 6.56 1jhjA1 MET 153 H 0.21 0.43 0.25 -0.55 8.47 8.81 1jhjA1 MET 153 HA 0.16 0.21 0.77 -0.75 4.52 4.91 1jhjA1 MET 153 HB2 0.61 -0.07 0.00 -0.04 2.15 2.65 1jhjA1 MET 153 HB3 0.29 -0.03 -0.01 -0.04 2.03 2.24 1jhjA1 MET 153 HG2 0.20 0.07 0.07 -0.04 2.63 2.93 1jhjA1 MET 153 HG3 0.25 0.00 -0.32 -0.04 2.56 2.45 1jhjA1 MET 153 HE3 0.27 0.00 -0.13 -0.04 2.10 2.21 1jhjA1 ARG 154 H 0.13 0.43 0.26 -0.55 8.46 8.74 1jhjA1 ARG 154 HA 0.12 0.25 0.95 -0.75 4.34 4.91 1jhjA1 ARG 154 HB2 0.09 -0.11 0.03 -0.04 1.90 1.88 1jhjA1 ARG 154 HB3 -0.08 0.03 0.11 -0.04 1.80 1.82 1jhjA1 ARG 154 HG2 0.13 0.17 -0.26 -0.04 1.67 1.67 1jhjA1 ARG 154 HG3 0.11 -0.18 -0.30 -0.04 1.67 1.26 1jhjA1 ARG 154 HD2 0.23 -0.16 -0.12 -0.04 3.22 3.13 1jhjA1 ARG 154 HD3 0.08 0.27 -0.01 -0.04 3.22 3.52 1jhjA1 GLN 155 H 0.06 0.14 0.16 -0.55 8.47 8.28 1jhjA1 GLN 155 HA 0.05 0.17 0.46 -0.75 4.36 4.28 1jhjA1 GLN 155 HB2 -0.11 0.15 -0.35 -0.04 2.15 1.80 1jhjA1 GLN 155 HB3 -0.19 -0.13 -0.13 -0.04 2.02 1.53 1jhjA1 GLN 155 HG2 0.40 -0.11 -0.15 -0.04 2.40 2.51 1jhjA1 GLN 155 HG3 0.28 0.09 -0.07 -0.04 2.39 2.65 1jhjA1 GLN 155 HE21 -0.03 -0.30 -0.18 -0.04 6.97 6.42 1jhjA1 GLN 155 HE22 -0.03 0.65 0.23 -0.04 7.69 8.50 1jhjA1 ILE 156 H 0.12 0.74 0.31 -0.55 8.25 8.87 1jhjA1 ILE 156 HA 0.35 0.29 0.99 -0.75 4.18 5.06 1jhjA1 ILE 156 HB 0.33 -0.02 0.07 -0.04 1.89 2.23 1jhjA1 ILE 156 HG12 0.26 0.05 0.06 -0.04 1.49 1.81 1jhjA1 ILE 156 HG13 0.22 -0.12 -0.45 -0.04 1.21 0.82 1jhjA1 ILE 156 HG23 0.36 -0.00 -0.13 -0.04 0.93 1.12 1jhjA1 ILE 156 HD13 0.28 -0.01 -0.09 -0.04 0.88 1.02 1jhjA1 LYS 157 H 0.33 0.66 0.36 -0.55 8.42 9.21 1jhjA1 LYS 157 HA 0.09 0.14 0.88 -0.75 4.32 4.67 1jhjA1 LYS 157 HB2 0.08 -0.02 0.03 -0.04 1.87 1.92 1jhjA1 LYS 157 HB3 -0.31 -0.02 0.01 -0.04 1.79 1.43 1jhjA1 LYS 157 HG2 0.04 0.08 0.02 -0.04 1.46 1.56 1jhjA1 LYS 157 HG3 0.28 -0.03 -0.41 -0.04 1.46 1.26 1jhjA1 LYS 157 HD2 -0.14 -0.05 -0.11 -0.04 1.69 1.35 1jhjA1 LYS 157 HD3 0.03 -0.01 -0.07 -0.04 1.68 1.59 1jhjA1 LYS 157 HE2 0.26 0.00 -0.12 -0.04 2.99 3.09 1jhjA1 LYS 157 HE3 0.07 -0.04 -0.09 -0.04 2.99 2.89 1jhjA1 ILE 158 H -0.17 0.15 0.23 -0.55 8.25 7.91 1jhjA1 ILE 158 HA 0.03 0.31 1.02 -0.75 4.18 4.79 1jhjA1 ILE 158 HB 0.08 0.06 -0.12 -0.04 1.89 1.86 1jhjA1 ILE 158 HG12 0.06 -0.00 -0.24 -0.04 1.49 1.26 1jhjA1 ILE 158 HG13 0.06 0.07 -0.01 -0.04 1.21 1.30 1jhjA1 ILE 158 HG23 0.15 -0.05 -0.02 -0.04 0.93 0.96 1jhjA1 ILE 158 HD13 0.17 0.01 -0.16 -0.04 0.88 0.85 1jhjA1 TYR 159 H 0.13 0.71 0.37 -0.55 8.29 8.95 1jhjA1 TYR 159 HA 0.02 0.30 1.24 -0.75 4.56 5.37 1jhjA1 TYR 159 HB2 -0.00 -0.03 0.07 -0.04 3.06 3.05 1jhjA1 TYR 159 HB3 -0.01 0.06 -0.07 -0.04 2.98 2.92 1jhjA1 TYR 159 HD2 -0.03 0.05 -0.38 -0.04 7.15 6.75 1jhjA1 TYR 159 HE2 -0.11 0.00 -0.18 -0.04 6.85 6.52 1jhjA1 THR 160 H 0.09 0.65 0.38 -0.55 8.28 8.86 1jhjA1 THR 160 HA 0.01 0.09 0.82 -0.75 4.39 4.55 1jhjA1 THR 160 HB -0.05 -0.06 0.05 -0.04 4.32 4.22 1jhjA1 THR 160 HG23 0.00 0.05 -0.11 -0.04 1.22 1.12 1jhjA1 PRO 161 HA 0.02 0.07 0.58 -0.51 4.44 4.59 1jhjA1 PRO 161 HB2 -0.01 0.07 0.02 -0.04 2.28 2.32 1jhjA1 PRO 161 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 1jhjA1 PRO 161 HG2 -0.01 0.06 0.01 -0.04 2.03 2.05 1jhjA1 PRO 161 HG3 0.01 -0.00 -0.01 -0.04 2.03 1.98 1jhjA1 PRO 161 HD2 -0.02 0.14 0.12 -0.04 3.68 3.88 1jhjA1 PRO 161 HD3 -0.01 0.07 0.06 -0.04 3.65 3.73 1jhjA1 VAL 162 H 0.01 0.46 0.18 -0.55 8.24 8.34 1jhjA1 VAL 162 HA 0.00 0.21 0.68 -0.75 4.13 4.27 1jhjA1 VAL 162 HB 0.01 0.12 -0.30 -0.04 2.12 1.90 1jhjA1 VAL 162 HG13 0.00 0.00 -0.05 -0.04 0.97 0.89 1jhjA1 VAL 162 HG23 0.03 0.01 -0.49 -0.04 0.95 0.46