============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. PHE 17 1.000 24.178 57.586 57.509 -99.200 -91.000 TYR 18 0.840 21.029 63.593 53.897 -99.200 -91.000 TRP 23 1.040 24.253 52.687 54.240 -99.200 -91.000 TRP6 23 1.020 25.703 52.432 56.110 -99.200 -91.000 PHE 41 1.000 19.877 58.811 80.836 -99.200 -91.000 PHE 43 1.000 30.489 56.973 78.987 -99.200 -91.000 TYR 50 0.840 36.664 65.909 75.639 -99.200 -91.000 PHE 55 1.000 22.810 63.714 68.858 -99.200 -91.000 HIS 61 0.900 21.574 74.371 72.798 -99.200 -91.000 PHE 64 1.000 13.948 65.852 71.001 -99.200 -91.000 TYR 67 0.840 18.929 64.317 81.939 -99.200 -91.000 PHE 68 1.000 28.905 62.764 77.664 -99.200 -91.000 TYR 77 0.840 18.918 53.597 79.785 -99.200 -91.000 PHE 120 1.000 27.155 43.973 75.817 -99.200 -91.000 TYR 134 0.840 52.293 62.774 58.541 -99.200 -91.000 PHE 141 1.000 33.430 57.316 65.201 -99.200 -91.000 PHE 148 1.000 24.785 60.013 61.522 -99.200 -91.000 HIS 171 0.900 23.467 78.988 73.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jeoA1 LEU 4 HA 0.00 -0.07 0.19 -0.75 4.35 3.71 1jeoA1 LEU 4 HB2 0.01 -0.12 0.14 -0.04 1.64 1.62 1jeoA1 LEU 4 HB3 0.00 0.05 0.07 -0.04 1.64 1.72 1jeoA1 LEU 4 HG 0.00 0.02 0.03 -0.04 1.64 1.65 1jeoA1 LEU 4 HD13 0.00 0.01 0.01 -0.04 0.93 0.91 1jeoA1 LEU 4 HD23 -0.00 0.02 0.02 -0.04 0.89 0.89 1jeoA1 GLU 5 H 0.02 0.20 0.11 -0.55 8.60 8.39 1jeoA1 GLU 5 HA 0.02 0.13 0.40 -0.75 4.29 4.09 1jeoA1 GLU 5 HB2 0.04 0.09 0.14 -0.04 2.09 2.32 1jeoA1 GLU 5 HB3 0.06 -0.06 0.11 -0.04 1.99 2.06 1jeoA1 GLU 5 HG2 0.04 -0.04 -0.08 -0.04 2.34 2.22 1jeoA1 GLU 5 HG3 0.03 0.06 0.05 -0.04 2.34 2.43 1jeoA1 GLU 6 H 0.04 0.13 -0.07 -0.55 8.60 8.15 1jeoA1 GLU 6 HA 0.04 0.08 0.39 -0.75 4.29 4.05 1jeoA1 GLU 6 HB2 0.03 0.02 0.05 -0.04 2.09 2.15 1jeoA1 GLU 6 HB3 0.04 0.07 -0.04 -0.04 1.99 2.02 1jeoA1 GLU 6 HG2 0.09 0.13 -0.06 -0.04 2.34 2.46 1jeoA1 GLU 6 HG3 0.10 -0.06 -0.07 -0.04 2.34 2.27 1jeoA1 LEU 7 H 0.02 0.14 -0.26 -0.55 8.37 7.73 1jeoA1 LEU 7 HA 0.01 0.07 0.40 -0.75 4.35 4.08 1jeoA1 LEU 7 HB2 0.01 -0.03 0.06 -0.04 1.64 1.64 1jeoA1 LEU 7 HB3 0.01 0.15 0.05 -0.04 1.64 1.82 1jeoA1 LEU 7 HG 0.01 0.01 -0.08 -0.04 1.64 1.53 1jeoA1 LEU 7 HD13 0.01 -0.00 0.03 -0.04 0.93 0.92 1jeoA1 LEU 7 HD23 0.00 0.02 -0.01 -0.04 0.89 0.86 1jeoA1 ASP 8 H 0.01 0.32 -0.28 -0.55 8.40 7.90 1jeoA1 ASP 8 HA 0.01 0.06 0.42 -0.75 4.63 4.36 1jeoA1 ASP 8 HB2 0.01 0.11 0.14 -0.04 2.71 2.94 1jeoA1 ASP 8 HB3 0.01 -0.02 0.00 -0.04 2.70 2.65 1jeoA1 ILE 9 H 0.02 0.33 -0.22 -0.55 8.25 7.83 1jeoA1 ILE 9 HA 0.01 0.05 0.45 -0.75 4.18 3.94 1jeoA1 ILE 9 HB 0.02 0.05 0.15 -0.04 1.89 2.08 1jeoA1 ILE 9 HG12 0.01 -0.00 -0.01 -0.04 1.49 1.44 1jeoA1 ILE 9 HG13 0.02 0.06 0.03 -0.04 1.21 1.28 1jeoA1 ILE 9 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.72 1jeoA1 ILE 9 HD13 0.02 -0.03 -0.12 -0.04 0.88 0.71 1jeoA1 VAL 10 H 0.02 0.45 -0.12 -0.55 8.24 8.04 1jeoA1 VAL 10 HA 0.01 0.02 0.35 -0.75 4.13 3.76 1jeoA1 VAL 10 HB 0.01 0.09 0.16 -0.04 2.12 2.33 1jeoA1 VAL 10 HG13 0.01 -0.01 -0.07 -0.04 0.97 0.86 1jeoA1 VAL 10 HG23 0.02 0.05 0.04 -0.04 0.95 1.01 1jeoA1 SER 11 H 0.01 0.54 -0.15 -0.55 8.46 8.31 1jeoA1 SER 11 HA 0.01 0.02 0.36 -0.75 4.49 4.12 1jeoA1 SER 11 HB2 0.00 0.07 0.16 -0.04 3.95 4.15 1jeoA1 SER 11 HB3 0.00 -0.03 0.02 -0.04 3.93 3.89 1jeoA1 ASN 12 H 0.00 0.49 -0.21 -0.55 8.53 8.26 1jeoA1 ASN 12 HA -0.00 0.04 0.52 -0.75 4.76 4.57 1jeoA1 ASN 12 HB2 0.00 0.10 0.17 -0.04 2.88 3.11 1jeoA1 ASN 12 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.77 1jeoA1 ASN 12 HD21 0.00 -0.08 -0.00 -0.04 7.03 6.91 1jeoA1 ASN 12 HD22 0.00 0.01 -0.04 -0.04 7.74 7.68 1jeoA1 ASN 13 H 0.01 0.42 -0.23 -0.55 8.53 8.17 1jeoA1 ASN 13 HA -0.00 0.03 0.51 -0.75 4.76 4.53 1jeoA1 ASN 13 HB2 0.01 0.17 0.22 -0.04 2.88 3.24 1jeoA1 ASN 13 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1jeoA1 ASN 13 HD21 0.02 0.23 0.06 -0.04 7.03 7.31 1jeoA1 ASN 13 HD22 0.02 -0.06 -0.04 -0.04 7.74 7.62 1jeoA1 ILE 14 H 0.01 0.42 -0.16 -0.55 8.25 7.97 1jeoA1 ILE 14 HA 0.03 0.04 0.44 -0.75 4.18 3.94 1jeoA1 ILE 14 HB 0.01 0.13 0.10 -0.04 1.89 2.09 1jeoA1 ILE 14 HG12 0.01 0.30 0.08 -0.04 1.49 1.83 1jeoA1 ILE 14 HG13 0.01 -0.05 -0.01 -0.04 1.21 1.12 1jeoA1 ILE 14 HG23 0.03 -0.01 0.00 -0.04 0.93 0.91 1jeoA1 ILE 14 HD13 0.01 -0.05 -0.09 -0.04 0.88 0.71 1jeoA1 LEU 15 H 0.01 0.27 -0.35 -0.55 8.37 7.75 1jeoA1 LEU 15 HA 0.02 0.05 0.36 -0.75 4.35 4.03 1jeoA1 LEU 15 HB2 -0.01 0.18 0.14 -0.04 1.64 1.91 1jeoA1 LEU 15 HB3 -0.01 -0.05 0.09 -0.04 1.64 1.63 1jeoA1 LEU 15 HG 0.00 0.25 0.11 -0.04 1.64 1.97 1jeoA1 LEU 15 HD13 -0.00 -0.02 0.01 -0.04 0.93 0.87 1jeoA1 LEU 15 HD23 0.00 -0.02 -0.01 -0.04 0.89 0.83 1jeoA1 ILE 16 H -0.01 0.32 -0.49 -0.55 8.25 7.52 1jeoA1 ILE 16 HA -0.11 0.02 0.41 -0.75 4.18 3.75 1jeoA1 ILE 16 HB -0.04 0.29 0.13 -0.04 1.89 2.23 1jeoA1 ILE 16 HG12 -0.09 -0.06 0.07 -0.04 1.49 1.37 1jeoA1 ILE 16 HG13 -0.04 0.15 0.12 -0.04 1.21 1.39 1jeoA1 ILE 16 HG23 -0.18 -0.01 -0.05 -0.04 0.93 0.65 1jeoA1 ILE 16 HD13 -0.04 0.02 0.08 -0.04 0.88 0.90 1jeoA1 LEU 17 H 0.05 0.42 -0.39 -0.55 8.37 7.91 1jeoA1 LEU 17 HA 0.30 0.05 0.36 -0.75 4.35 4.31 1jeoA1 LEU 17 HB2 0.16 0.21 0.09 -0.04 1.64 2.07 1jeoA1 LEU 17 HB3 0.29 -0.04 0.09 -0.04 1.64 1.95 1jeoA1 LEU 17 HG 0.09 0.04 0.06 -0.04 1.64 1.79 1jeoA1 LEU 17 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 1jeoA1 LEU 17 HD23 0.16 -0.01 -0.03 -0.04 0.89 0.97 1jeoA1 LYS 18 H 0.06 0.45 -0.51 -0.55 8.42 7.86 1jeoA1 LYS 18 HA 0.28 0.07 0.36 -0.75 4.32 4.27 1jeoA1 LYS 18 HB2 0.04 0.10 0.14 -0.04 1.87 2.11 1jeoA1 LYS 18 HB3 0.01 0.04 0.08 -0.04 1.79 1.88 1jeoA1 LYS 18 HG2 0.06 -0.09 0.00 -0.04 1.46 1.40 1jeoA1 LYS 18 HG3 0.05 0.00 0.06 -0.04 1.46 1.53 1jeoA1 LYS 18 HD2 0.01 0.02 0.03 -0.04 1.69 1.70 1jeoA1 LYS 18 HD3 0.01 0.00 0.00 -0.04 1.68 1.65 1jeoA1 LYS 18 HE2 0.02 -0.02 -0.01 -0.04 2.99 2.93 1jeoA1 LYS 18 HE3 0.00 0.01 -0.00 -0.04 2.99 2.96 1jeoA1 LYS 19 H -0.13 0.43 -0.23 -0.55 8.42 7.94 1jeoA1 LYS 19 HA -0.11 -0.05 0.37 -0.75 4.32 3.78 1jeoA1 LYS 19 HB2 -0.94 0.13 0.09 -0.04 1.87 1.10 1jeoA1 LYS 19 HB3 -0.83 -0.10 0.07 -0.04 1.79 0.89 1jeoA1 LYS 19 HG2 -0.33 -0.08 0.09 -0.04 1.46 1.10 1jeoA1 LYS 19 HG3 -0.37 0.17 0.16 -0.04 1.46 1.38 1jeoA1 LYS 19 HD2 -1.16 -0.08 0.05 -0.04 1.69 0.46 1jeoA1 LYS 19 HD3 -0.52 -0.02 0.07 -0.04 1.68 1.17 1jeoA1 LYS 19 HE2 -0.76 0.24 0.11 -0.04 2.99 2.54 1jeoA1 LYS 19 HE3 -2.08 -0.04 0.04 -0.04 2.99 0.87 1jeoA1 PHE 20 H 0.08 0.38 -0.36 -0.55 8.34 7.88 1jeoA1 PHE 20 HA 0.12 -0.01 0.18 -0.75 4.62 4.16 1jeoA1 PHE 20 HB2 -0.15 0.20 0.05 -0.04 3.15 3.21 1jeoA1 PHE 20 HB3 -0.12 -0.01 0.06 -0.04 3.06 2.95 1jeoA1 PHE 20 HD2 0.12 0.12 0.06 -0.04 7.28 7.54 1jeoA1 PHE 20 HE2 -0.00 -0.01 -0.02 -0.04 7.38 7.30 1jeoA1 PHE 20 HZ -0.13 0.07 -0.06 -0.04 7.32 7.16 1jeoA1 TYR 21 H 0.24 0.30 -0.42 -0.55 8.29 7.86 1jeoA1 TYR 21 HA 0.12 0.19 0.87 -0.75 4.56 4.98 1jeoA1 TYR 21 HB2 0.07 0.08 0.08 -0.04 3.06 3.25 1jeoA1 TYR 21 HB3 0.07 -0.03 0.02 -0.04 2.98 3.00 1jeoA1 TYR 21 HD2 0.10 0.02 -0.01 -0.04 7.15 7.22 1jeoA1 TYR 21 HE2 0.08 0.00 -0.07 -0.04 6.85 6.82 1jeoA1 THR 22 H 0.15 0.17 0.10 -0.55 8.28 8.16 1jeoA1 THR 22 HA 0.10 0.24 0.97 -0.75 4.39 4.95 1jeoA1 THR 22 HB 0.05 -0.03 0.02 -0.04 4.32 4.32 1jeoA1 THR 22 HG23 0.08 0.01 -0.06 -0.04 1.22 1.22 1jeoA1 ASN 23 H 0.08 0.38 0.22 -0.55 8.53 8.66 1jeoA1 ASN 23 HA 0.08 0.12 0.82 -0.75 4.76 5.03 1jeoA1 ASN 23 HB2 0.19 0.11 0.25 -0.04 2.88 3.39 1jeoA1 ASN 23 HB3 0.24 0.00 0.08 -0.04 2.79 3.06 1jeoA1 ASN 23 HD21 0.04 0.03 0.02 -0.04 7.03 7.08 1jeoA1 ASN 23 HD22 0.13 0.00 0.05 -0.04 7.74 7.88 1jeoA1 ASP 24 H 0.06 0.20 0.18 -0.55 8.40 8.30 1jeoA1 ASP 24 HA 0.06 0.14 0.34 -0.75 4.63 4.41 1jeoA1 ASP 24 HB2 0.03 -0.03 0.16 -0.04 2.71 2.82 1jeoA1 ASP 24 HB3 0.01 0.04 -0.01 -0.04 2.70 2.71 1jeoA1 GLU 25 H 0.01 0.09 -0.08 -0.55 8.60 8.08 1jeoA1 GLU 25 HA -0.12 0.14 0.48 -0.75 4.29 4.04 1jeoA1 GLU 25 HB2 -0.41 0.08 0.04 -0.04 2.09 1.75 1jeoA1 GLU 25 HB3 -0.15 0.03 0.09 -0.04 1.99 1.93 1jeoA1 GLU 25 HG2 -0.00 -0.06 0.07 -0.04 2.34 2.31 1jeoA1 GLU 25 HG3 -0.09 -0.04 0.00 -0.04 2.34 2.18 1jeoA1 TRP 26 H 0.13 0.16 -0.27 -0.55 7.97 7.44 1jeoA1 TRP 26 HA -0.12 0.14 0.62 -0.75 4.62 4.51 1jeoA1 TRP 26 HB2 -0.28 0.26 -0.07 -0.04 3.23 3.09 1jeoA1 TRP 26 HB3 -0.86 -0.01 -0.14 -0.04 3.23 2.18 1jeoA1 TRP 26 HD1 -0.14 -0.07 0.00 -0.04 7.22 6.97 1jeoA1 TRP 26 HE1 -0.11 -0.01 -0.00 -0.04 10.20 10.04 1jeoA1 TRP 26 HE3 -0.60 -0.03 0.03 -0.04 7.59 6.95 1jeoA1 TRP 26 HZ2 -0.09 -0.03 0.01 -0.04 7.44 7.29 1jeoA1 TRP 26 HZ3 -0.04 0.15 0.09 -0.04 7.13 7.29 1jeoA1 TRP 26 HH2 -0.07 -0.02 0.04 -0.04 7.19 7.10 1jeoA1 LYS 27 H 0.14 0.39 -0.06 -0.55 8.42 8.33 1jeoA1 LYS 27 HA 0.18 0.23 0.43 -0.75 4.32 4.41 1jeoA1 LYS 27 HB2 0.10 0.12 -0.12 -0.04 1.87 1.93 1jeoA1 LYS 27 HB3 0.08 0.01 0.01 -0.04 1.79 1.85 1jeoA1 LYS 27 HG2 0.08 -0.09 0.04 -0.04 1.46 1.45 1jeoA1 LYS 27 HG3 0.09 0.14 -0.00 -0.04 1.46 1.64 1jeoA1 LYS 27 HD2 0.06 -0.04 -0.08 -0.04 1.69 1.58 1jeoA1 LYS 27 HD3 0.07 -0.00 -0.04 -0.04 1.68 1.67 1jeoA1 LYS 27 HE2 0.07 -0.08 -0.23 -0.04 2.99 2.71 1jeoA1 LYS 27 HE3 0.06 -0.05 -0.08 -0.04 2.99 2.88 1jeoA1 ASN 28 H 0.05 0.31 -0.36 -0.55 8.53 7.97 1jeoA1 ASN 28 HA 0.04 0.04 0.38 -0.75 4.76 4.47 1jeoA1 ASN 28 HB2 -0.00 0.07 0.11 -0.04 2.88 3.02 1jeoA1 ASN 28 HB3 -0.04 0.14 0.08 -0.04 2.79 2.93 1jeoA1 ASN 28 HD21 0.00 0.01 -0.00 -0.04 7.03 7.00 1jeoA1 ASN 28 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 1jeoA1 LYS 29 H 0.07 0.24 -0.34 -0.55 8.42 7.84 1jeoA1 LYS 29 HA 0.06 0.05 0.43 -0.75 4.32 4.11 1jeoA1 LYS 29 HB2 0.31 0.16 0.20 -0.04 1.87 2.49 1jeoA1 LYS 29 HB3 0.22 -0.03 0.04 -0.04 1.79 1.97 1jeoA1 LYS 29 HG2 -0.06 -0.02 0.08 -0.04 1.46 1.42 1jeoA1 LYS 29 HG3 -0.17 0.17 0.18 -0.04 1.46 1.60 1jeoA1 LYS 29 HD2 -0.31 -0.07 0.10 -0.04 1.69 1.37 1jeoA1 LYS 29 HD3 -0.02 0.05 0.17 -0.04 1.68 1.84 1jeoA1 LYS 29 HE2 -0.62 -0.03 0.05 -0.04 2.99 2.34 1jeoA1 LYS 29 HE3 -0.70 -0.06 0.08 -0.04 2.99 2.27 1jeoA1 LEU 30 H 0.28 0.39 -0.18 -0.55 8.37 8.31 1jeoA1 LEU 30 HA 0.15 0.01 0.39 -0.75 4.35 4.14 1jeoA1 LEU 30 HB2 0.29 -0.03 0.12 -0.04 1.64 1.98 1jeoA1 LEU 30 HB3 0.17 0.18 0.21 -0.04 1.64 2.16 1jeoA1 LEU 30 HG -0.01 -0.00 -0.18 -0.04 1.64 1.40 1jeoA1 LEU 30 HD13 -0.19 -0.02 -0.00 -0.04 0.93 0.67 1jeoA1 LEU 30 HD23 -0.15 0.01 -0.00 -0.04 0.89 0.71 1jeoA1 ASP 31 H 0.09 0.58 -0.08 -0.55 8.40 8.45 1jeoA1 ASP 31 HA 0.04 0.03 0.40 -0.75 4.63 4.35 1jeoA1 ASP 31 HB2 0.05 0.05 0.16 -0.04 2.71 2.94 1jeoA1 ASP 31 HB3 0.04 -0.04 0.01 -0.04 2.70 2.67 1jeoA1 SER 32 H 0.06 0.52 -0.26 -0.55 8.46 8.24 1jeoA1 SER 32 HA 0.04 0.01 0.39 -0.75 4.49 4.17 1jeoA1 SER 32 HB2 0.03 0.07 0.11 -0.04 3.95 4.13 1jeoA1 SER 32 HB3 0.05 0.09 0.12 -0.04 3.93 4.15 1jeoA1 LEU 33 H 0.07 0.46 -0.21 -0.55 8.37 8.15 1jeoA1 LEU 33 HA 0.06 0.00 0.30 -0.75 4.35 3.96 1jeoA1 LEU 33 HB2 0.10 0.01 0.07 -0.04 1.64 1.78 1jeoA1 LEU 33 HB3 0.06 0.15 0.18 -0.04 1.64 1.98 1jeoA1 LEU 33 HG 0.02 0.02 -0.22 -0.04 1.64 1.41 1jeoA1 LEU 33 HD13 0.09 -0.02 -0.06 -0.04 0.93 0.90 1jeoA1 LEU 33 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.76 1jeoA1 ILE 34 H 0.03 0.50 -0.17 -0.55 8.25 8.05 1jeoA1 ILE 34 HA -0.01 0.01 0.34 -0.75 4.18 3.76 1jeoA1 ILE 34 HB 0.02 0.10 0.13 -0.04 1.89 2.10 1jeoA1 ILE 34 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 1jeoA1 ILE 34 HG13 -0.02 0.04 0.06 -0.04 1.21 1.25 1jeoA1 ILE 34 HG23 0.03 -0.01 -0.11 -0.04 0.93 0.80 1jeoA1 ILE 34 HD13 -0.01 -0.02 -0.09 -0.04 0.88 0.73 1jeoA1 ASP 35 H 0.03 0.50 -0.18 -0.55 8.40 8.21 1jeoA1 ASP 35 HA 0.04 0.02 0.37 -0.75 4.63 4.30 1jeoA1 ASP 35 HB2 0.03 0.13 0.14 -0.04 2.71 2.97 1jeoA1 ASP 35 HB3 0.03 0.06 0.13 -0.04 2.70 2.87 1jeoA1 ARG 36 H 0.03 0.54 -0.19 -0.55 8.46 8.29 1jeoA1 ARG 36 HA 0.03 0.02 0.33 -0.75 4.34 3.97 1jeoA1 ARG 36 HB2 0.04 0.13 0.08 -0.04 1.90 2.11 1jeoA1 ARG 36 HB3 0.05 -0.05 -0.04 -0.04 1.80 1.71 1jeoA1 ARG 36 HG2 0.04 -0.05 -0.03 -0.04 1.67 1.59 1jeoA1 ARG 36 HG3 0.04 0.09 0.03 -0.04 1.67 1.79 1jeoA1 ARG 36 HD2 0.05 0.00 -0.15 -0.04 3.22 3.09 1jeoA1 ARG 36 HD3 0.05 -0.05 -0.11 -0.04 3.22 3.07 1jeoA1 ILE 37 H -0.01 0.36 -0.29 -0.55 8.25 7.75 1jeoA1 ILE 37 HA -0.10 -0.00 0.38 -0.75 4.18 3.70 1jeoA1 ILE 37 HB -0.13 0.11 0.13 -0.04 1.89 1.96 1jeoA1 ILE 37 HG12 -0.10 -0.07 -0.06 -0.04 1.49 1.22 1jeoA1 ILE 37 HG13 -0.01 0.11 -0.02 -0.04 1.21 1.25 1jeoA1 ILE 37 HG23 -0.73 -0.02 -0.16 -0.04 0.93 -0.02 1jeoA1 ILE 37 HD13 0.07 -0.04 -0.14 -0.04 0.88 0.73 1jeoA1 ILE 38 H 0.01 0.42 -0.14 -0.55 8.25 7.99 1jeoA1 ILE 38 HA 0.31 0.06 0.41 -0.75 4.18 4.21 1jeoA1 ILE 38 HB 0.07 0.06 0.13 -0.04 1.89 2.11 1jeoA1 ILE 38 HG12 0.28 -0.01 -0.01 -0.04 1.49 1.71 1jeoA1 ILE 38 HG13 0.09 0.03 0.03 -0.04 1.21 1.31 1jeoA1 ILE 38 HG23 0.10 -0.02 -0.06 -0.04 0.93 0.91 1jeoA1 ILE 38 HD13 0.09 -0.03 -0.06 -0.04 0.88 0.84 1jeoA1 LYS 39 H 0.05 0.32 -0.21 -0.55 8.42 8.03 1jeoA1 LYS 39 HA 0.05 0.07 0.52 -0.75 4.32 4.21 1jeoA1 LYS 39 HB2 0.04 0.06 0.07 -0.04 1.87 1.99 1jeoA1 LYS 39 HB3 0.03 -0.09 0.04 -0.04 1.79 1.73 1jeoA1 LYS 39 HG2 0.04 -0.05 -0.01 -0.04 1.46 1.40 1jeoA1 LYS 39 HG3 0.04 0.05 0.00 -0.04 1.46 1.52 1jeoA1 LYS 39 HD2 0.03 0.00 -0.09 -0.04 1.69 1.59 1jeoA1 LYS 39 HD3 0.03 -0.05 -0.02 -0.04 1.68 1.59 1jeoA1 LYS 39 HE2 0.03 -0.03 -0.02 -0.04 2.99 2.93 1jeoA1 LYS 39 HE3 0.03 0.01 -0.02 -0.04 2.99 2.97 1jeoA1 ALA 40 H 0.04 0.22 -0.37 -0.55 8.40 7.75 1jeoA1 ALA 40 HA 0.04 0.12 0.54 -0.75 4.34 4.28 1jeoA1 ALA 40 HB3 0.05 0.01 0.01 -0.04 1.41 1.43 1jeoA1 LYS 41 H 0.04 0.42 0.26 -0.55 8.42 8.58 1jeoA1 LYS 41 HA 0.05 0.12 0.59 -0.75 4.32 4.32 1jeoA1 LYS 41 HB2 0.02 0.03 0.12 -0.04 1.87 2.00 1jeoA1 LYS 41 HB3 0.04 -0.15 0.05 -0.04 1.79 1.69 1jeoA1 LYS 41 HG2 0.03 -0.10 -0.01 -0.04 1.46 1.34 1jeoA1 LYS 41 HG3 0.05 0.02 -0.06 -0.04 1.46 1.42 1jeoA1 LYS 41 HD2 0.03 0.11 0.07 -0.04 1.69 1.86 1jeoA1 LYS 41 HD3 0.02 -0.02 0.03 -0.04 1.68 1.67 1jeoA1 LYS 41 HE2 0.02 -0.06 0.01 -0.04 2.99 2.91 1jeoA1 LYS 41 HE3 0.03 0.01 0.01 -0.04 2.99 3.00 1jeoA1 LYS 42 H 0.09 0.07 0.14 -0.55 8.42 8.16 1jeoA1 LYS 42 HA 0.06 0.32 0.91 -0.75 4.32 4.86 1jeoA1 LYS 42 HB2 0.32 -0.12 0.02 -0.04 1.87 2.04 1jeoA1 LYS 42 HB3 0.13 0.08 0.01 -0.04 1.79 1.97 1jeoA1 LYS 42 HG2 0.14 0.14 -0.16 -0.04 1.46 1.54 1jeoA1 LYS 42 HG3 0.12 -0.13 -0.18 -0.04 1.46 1.23 1jeoA1 LYS 42 HD2 0.26 0.04 -0.06 -0.04 1.69 1.89 1jeoA1 LYS 42 HD3 0.12 -0.03 -0.05 -0.04 1.68 1.68 1jeoA1 LYS 42 HE2 0.42 -0.01 -0.07 -0.04 2.99 3.29 1jeoA1 LYS 42 HE3 0.12 0.00 -0.06 -0.04 2.99 3.01 1jeoA1 ILE 43 H -0.07 0.82 0.35 -0.55 8.25 8.80 1jeoA1 ILE 43 HA 0.17 0.17 1.07 -0.75 4.18 4.84 1jeoA1 ILE 43 HB -0.11 -0.06 0.07 -0.04 1.89 1.76 1jeoA1 ILE 43 HG12 -0.03 0.01 -0.09 -0.04 1.49 1.34 1jeoA1 ILE 43 HG13 0.00 -0.05 -0.46 -0.04 1.21 0.66 1jeoA1 ILE 43 HG23 0.00 -0.02 -0.16 -0.04 0.93 0.71 1jeoA1 ILE 43 HD13 -0.25 0.05 -0.11 -0.04 0.88 0.54 1jeoA1 PHE 44 H 0.43 0.87 0.41 -0.55 8.34 9.49 1jeoA1 PHE 44 HA 0.15 0.23 1.05 -0.75 4.62 5.28 1jeoA1 PHE 44 HB2 0.18 0.05 0.16 -0.04 3.15 3.50 1jeoA1 PHE 44 HB3 0.05 -0.08 -0.05 -0.04 3.06 2.95 1jeoA1 PHE 44 HD2 0.15 0.01 -0.19 -0.04 7.28 7.21 1jeoA1 PHE 44 HE2 -0.01 0.07 -0.17 -0.04 7.38 7.23 1jeoA1 PHE 44 HZ -0.05 0.14 -0.40 -0.04 7.32 6.97 1jeoA1 ILE 45 H 0.13 0.60 0.45 -0.55 8.25 8.87 1jeoA1 ILE 45 HA 0.15 0.30 1.15 -0.75 4.18 5.03 1jeoA1 ILE 45 HB 0.34 -0.07 0.08 -0.04 1.89 2.19 1jeoA1 ILE 45 HG12 0.10 0.11 -0.08 -0.04 1.49 1.58 1jeoA1 ILE 45 HG13 0.16 -0.04 -0.07 -0.04 1.21 1.22 1jeoA1 ILE 45 HG23 0.30 0.01 0.01 -0.04 0.93 1.21 1jeoA1 ILE 45 HD13 0.21 0.03 -0.21 -0.04 0.88 0.86 1jeoA1 PHE 46 H 0.08 0.62 0.41 -0.55 8.34 8.90 1jeoA1 PHE 46 HA -0.83 0.12 0.75 -0.75 4.62 3.91 1jeoA1 PHE 46 HB2 -0.25 0.04 -0.13 -0.04 3.15 2.77 1jeoA1 PHE 46 HB3 -0.13 0.00 -0.02 -0.04 3.06 2.87 1jeoA1 PHE 46 HD2 -0.29 0.09 0.04 -0.04 7.28 7.08 1jeoA1 PHE 46 HE2 -0.02 -0.02 -0.24 -0.04 7.38 7.06 1jeoA1 PHE 46 HZ -0.02 -0.08 -0.11 -0.04 7.32 7.07 1jeoA1 GLY 47 H -1.15 0.42 0.26 -0.55 8.43 7.42 1jeoA1 GLY 47 HA2 -0.38 0.09 0.53 -0.51 4.01 3.73 1jeoA1 GLY 47 HA3 -0.15 0.10 0.20 -0.51 4.01 3.65 1jeoA1 VAL 48 H -0.23 0.17 0.21 -0.55 8.24 7.85 1jeoA1 VAL 48 HA -0.24 0.27 0.87 -0.75 4.13 4.28 1jeoA1 VAL 48 HB -0.10 -0.08 0.13 -0.04 2.12 2.02 1jeoA1 VAL 48 HG13 -0.04 0.01 0.02 -0.04 0.97 0.92 1jeoA1 VAL 48 HG23 -0.11 0.02 -0.10 -0.04 0.95 0.71 1jeoA1 GLY 49 H -0.19 0.24 0.17 -0.55 8.43 8.10 1jeoA1 GLY 49 HA2 -0.23 0.16 0.38 -0.51 4.01 3.81 1jeoA1 GLY 49 HA3 -0.12 -0.01 0.42 -0.51 4.01 3.80 1jeoA1 ARG 50 H -0.05 0.15 0.24 -0.55 8.46 8.24 1jeoA1 ARG 50 HA 0.09 0.12 0.41 -0.75 4.34 4.21 1jeoA1 ARG 50 HB2 0.04 -0.05 0.17 -0.04 1.90 2.01 1jeoA1 ARG 50 HB3 0.06 0.07 0.04 -0.04 1.80 1.94 1jeoA1 ARG 50 HG2 0.18 0.08 0.05 -0.04 1.67 1.93 1jeoA1 ARG 50 HG3 0.12 -0.04 0.08 -0.04 1.67 1.78 1jeoA1 ARG 50 HD2 0.07 0.07 0.02 -0.04 3.22 3.34 1jeoA1 ARG 50 HD3 0.06 -0.05 0.04 -0.04 3.22 3.23 1jeoA1 SER 51 H -0.04 0.18 -0.02 -0.55 8.46 8.03 1jeoA1 SER 51 HA 0.02 0.09 0.37 -0.75 4.49 4.22 1jeoA1 SER 51 HB2 -0.01 0.11 0.20 -0.04 3.95 4.20 1jeoA1 SER 51 HB3 0.07 0.20 -0.05 -0.04 3.93 4.11 1jeoA1 GLY 52 H -0.20 0.27 -0.81 -0.55 8.43 7.14 1jeoA1 GLY 52 HA2 0.10 0.06 0.22 -0.51 4.01 3.89 1jeoA1 GLY 52 HA3 -0.13 0.17 -0.10 -0.51 4.01 3.43 1jeoA1 TYR 53 H -0.30 0.28 -0.23 -0.55 8.29 7.49 1jeoA1 TYR 53 HA -0.15 0.09 0.44 -0.75 4.56 4.18 1jeoA1 TYR 53 HB2 -0.03 0.07 0.11 -0.04 3.06 3.16 1jeoA1 TYR 53 HB3 -0.05 0.03 0.02 -0.04 2.98 2.94 1jeoA1 TYR 53 HD2 -0.07 -0.01 -0.06 -0.04 7.15 6.97 1jeoA1 TYR 53 HE2 -0.02 -0.01 -0.08 -0.04 6.85 6.70 1jeoA1 ILE 54 H 0.04 0.36 -0.24 -0.55 8.25 7.87 1jeoA1 ILE 54 HA 0.03 0.06 0.39 -0.75 4.18 3.91 1jeoA1 ILE 54 HB -0.01 0.05 0.14 -0.04 1.89 2.03 1jeoA1 ILE 54 HG12 -0.06 0.13 0.06 -0.04 1.49 1.58 1jeoA1 ILE 54 HG13 -0.01 -0.01 0.04 -0.04 1.21 1.19 1jeoA1 ILE 54 HG23 -0.06 0.00 -0.18 -0.04 0.93 0.65 1jeoA1 ILE 54 HD13 0.04 -0.00 -0.05 -0.04 0.88 0.82 1jeoA1 GLY 55 H 0.07 0.25 -0.40 -0.55 8.43 7.80 1jeoA1 GLY 55 HA2 0.20 0.05 0.29 -0.51 4.01 4.05 1jeoA1 GLY 55 HA3 0.31 0.06 0.21 -0.51 4.01 4.09 1jeoA1 ARG 56 H -0.10 0.41 -0.31 -0.55 8.46 7.91 1jeoA1 ARG 56 HA -0.12 0.02 0.36 -0.75 4.34 3.85 1jeoA1 ARG 56 HB2 -0.16 0.13 0.15 -0.04 1.90 1.98 1jeoA1 ARG 56 HB3 -0.19 -0.02 -0.00 -0.04 1.80 1.55 1jeoA1 ARG 56 HG2 -0.96 -0.03 0.00 -0.04 1.67 0.64 1jeoA1 ARG 56 HG3 -1.45 0.14 0.03 -0.04 1.67 0.35 1jeoA1 ARG 56 HD2 -0.11 -0.05 -0.04 -0.04 3.22 2.99 1jeoA1 ARG 56 HD3 -0.21 -0.00 -0.02 -0.04 3.22 2.95 1jeoA1 CYS 57 H 0.02 0.35 -0.34 -0.55 8.50 7.99 1jeoA1 CYS 57 HA 0.00 0.02 0.36 -0.75 4.58 4.21 1jeoA1 CYS 57 HB2 0.06 0.22 0.15 -0.04 2.97 3.35 1jeoA1 CYS 57 HB3 0.05 -0.03 0.02 -0.04 2.97 2.97 1jeoA1 PHE 58 H 0.20 0.34 -0.31 -0.55 8.34 8.01 1jeoA1 PHE 58 HA -0.03 0.06 0.43 -0.75 4.62 4.33 1jeoA1 PHE 58 HB2 -0.01 -0.01 0.03 -0.04 3.15 3.13 1jeoA1 PHE 58 HB3 0.03 0.13 0.10 -0.04 3.06 3.28 1jeoA1 PHE 58 HD2 -0.01 0.01 -0.06 -0.04 7.28 7.18 1jeoA1 PHE 58 HE2 -0.07 0.01 -0.07 -0.04 7.38 7.21 1jeoA1 PHE 58 HZ -0.11 0.03 -0.10 -0.04 7.32 7.10 1jeoA1 ALA 59 H 0.11 0.48 -0.08 -0.55 8.40 8.36 1jeoA1 ALA 59 HA -0.19 0.04 0.30 -0.75 4.34 3.73 1jeoA1 ALA 59 HB3 0.11 0.01 -0.03 -0.04 1.41 1.47 1jeoA1 MET 60 H -0.09 0.54 -0.24 -0.55 8.47 8.13 1jeoA1 MET 60 HA -0.27 0.05 0.34 -0.75 4.52 3.90 1jeoA1 MET 60 HB2 -0.14 0.01 0.08 -0.04 2.15 2.06 1jeoA1 MET 60 HB3 -0.14 0.09 0.10 -0.04 2.03 2.04 1jeoA1 MET 60 HG2 -0.65 0.01 -0.17 -0.04 2.63 1.78 1jeoA1 MET 60 HG3 -0.29 -0.00 0.03 -0.04 2.56 2.25 1jeoA1 MET 60 HE3 -0.07 -0.01 -0.02 -0.04 2.10 1.96 1jeoA1 ARG 61 H -0.15 0.34 -0.26 -0.55 8.46 7.84 1jeoA1 ARG 61 HA -0.10 0.02 0.38 -0.75 4.34 3.88 1jeoA1 ARG 61 HB2 0.02 0.14 0.16 -0.04 1.90 2.19 1jeoA1 ARG 61 HB3 -0.02 0.07 0.10 -0.04 1.80 1.91 1jeoA1 ARG 61 HG2 0.09 -0.03 0.01 -0.04 1.67 1.69 1jeoA1 ARG 61 HG3 0.07 -0.00 -0.01 -0.04 1.67 1.69 1jeoA1 ARG 61 HD2 0.16 -0.01 -0.00 -0.04 3.22 3.32 1jeoA1 ARG 61 HD3 0.31 -0.00 0.01 -0.04 3.22 3.49 1jeoA1 LEU 62 H -0.30 0.50 -0.23 -0.55 8.37 7.79 1jeoA1 LEU 62 HA -0.06 0.03 0.32 -0.75 4.35 3.88 1jeoA1 LEU 62 HB2 -0.37 0.11 0.08 -0.04 1.64 1.42 1jeoA1 LEU 62 HB3 -0.23 -0.02 -0.09 -0.04 1.64 1.27 1jeoA1 LEU 62 HG -1.20 0.05 -0.05 -0.04 1.64 0.40 1jeoA1 LEU 62 HD13 -0.59 -0.02 -0.12 -0.04 0.93 0.16 1jeoA1 LEU 62 HD23 -0.51 -0.00 -0.07 -0.04 0.89 0.26 1jeoA1 MET 63 H -0.20 0.33 -0.31 -0.55 8.47 7.75 1jeoA1 MET 63 HA -0.08 0.23 0.48 -0.75 4.52 4.40 1jeoA1 MET 63 HB2 -0.20 -0.00 0.14 -0.04 2.15 2.05 1jeoA1 MET 63 HB3 -0.27 0.18 0.20 -0.04 2.03 2.11 1jeoA1 MET 63 HG2 -0.11 0.03 0.10 -0.04 2.63 2.61 1jeoA1 MET 63 HG3 -0.14 -0.07 0.05 -0.04 2.56 2.36 1jeoA1 MET 63 HE3 -0.01 0.00 -0.01 -0.04 2.10 2.04 1jeoA1 HIS 64 H -0.17 0.36 -0.17 -0.55 8.41 7.87 1jeoA1 HIS 64 HA -0.02 0.06 0.29 -0.75 4.63 4.20 1jeoA1 HIS 64 HB2 -0.00 0.18 0.14 -0.04 3.26 3.55 1jeoA1 HIS 64 HB3 0.02 -0.13 0.02 -0.04 3.20 3.07 1jeoA1 HIS 64 HD2 -0.05 0.09 -0.21 -0.04 6.97 6.76 1jeoA1 HIS 64 HE1 -0.16 -0.09 -0.07 -0.04 7.75 7.39 1jeoA1 LEU 65 H 0.09 0.27 -0.51 -0.55 8.37 7.67 1jeoA1 LEU 65 HA 0.01 0.03 0.52 -0.75 4.35 4.16 1jeoA1 LEU 65 HB2 0.25 0.10 0.04 -0.04 1.64 1.98 1jeoA1 LEU 65 HB3 0.06 -0.04 0.07 -0.04 1.64 1.69 1jeoA1 LEU 65 HG 0.11 0.21 -0.02 -0.04 1.64 1.90 1jeoA1 LEU 65 HD13 0.16 -0.02 -0.06 -0.04 0.93 0.97 1jeoA1 LEU 65 HD23 0.06 -0.03 -0.14 -0.04 0.89 0.74 1jeoA1 GLY 66 H -0.03 0.48 -0.35 -0.55 8.43 7.98 1jeoA1 GLY 66 HA2 -0.11 0.02 0.29 -0.51 4.01 3.70 1jeoA1 GLY 66 HA3 -0.22 0.10 0.75 -0.51 4.01 4.12 1jeoA1 PHE 67 H 0.00 0.32 0.00 -0.55 8.34 8.11 1jeoA1 PHE 67 HA -0.07 0.14 0.54 -0.75 4.62 4.48 1jeoA1 PHE 67 HB2 -0.14 -0.02 -0.14 -0.04 3.15 2.81 1jeoA1 PHE 67 HB3 -0.10 -0.00 -0.12 -0.04 3.06 2.79 1jeoA1 PHE 67 HD2 -0.07 0.13 -0.01 -0.04 7.28 7.29 1jeoA1 PHE 67 HE2 -0.02 -0.01 -0.09 -0.04 7.38 7.22 1jeoA1 PHE 67 HZ -0.01 -0.04 -0.09 -0.04 7.32 7.13 1jeoA1 LYS 68 H 0.07 0.28 0.09 -0.55 8.42 8.30 1jeoA1 LYS 68 HA -0.20 0.11 0.69 -0.75 4.32 4.17 1jeoA1 LYS 68 HB2 0.02 0.18 0.37 -0.04 1.87 2.39 1jeoA1 LYS 68 HB3 -0.01 -0.07 0.15 -0.04 1.79 1.81 1jeoA1 LYS 68 HG2 -0.03 0.02 0.02 -0.04 1.46 1.42 1jeoA1 LYS 68 HG3 0.00 0.08 0.10 -0.04 1.46 1.60 1jeoA1 LYS 68 HD2 0.09 -0.07 0.03 -0.04 1.69 1.70 1jeoA1 LYS 68 HD3 0.03 -0.03 0.03 -0.04 1.68 1.66 1jeoA1 LYS 68 HE2 0.03 0.05 0.06 -0.04 2.99 3.09 1jeoA1 LYS 68 HE3 0.06 0.13 -0.00 -0.04 2.99 3.14 1jeoA1 SER 69 H -0.33 0.36 0.02 -0.55 8.46 7.95 1jeoA1 SER 69 HA -0.29 0.21 0.93 -0.75 4.49 4.58 1jeoA1 SER 69 HB2 -0.18 -0.04 -0.21 -0.04 3.95 3.49 1jeoA1 SER 69 HB3 -0.24 0.03 0.04 -0.04 3.93 3.71 1jeoA1 TYR 70 H -0.19 0.63 0.39 -0.55 8.29 8.57 1jeoA1 TYR 70 HA -0.06 0.11 0.73 -0.75 4.56 4.59 1jeoA1 TYR 70 HB2 -0.77 0.01 -0.03 -0.04 3.06 2.23 1jeoA1 TYR 70 HB3 -0.16 -0.06 -0.02 -0.04 2.98 2.71 1jeoA1 TYR 70 HD2 -0.45 -0.06 -0.14 -0.04 7.15 6.47 1jeoA1 TYR 70 HE2 -0.09 -0.01 -0.06 -0.04 6.85 6.64 1jeoA1 PHE 71 H 0.28 0.20 0.15 -0.55 8.34 8.42 1jeoA1 PHE 71 HA 0.16 0.26 1.05 -0.75 4.62 5.33 1jeoA1 PHE 71 HB2 0.07 -0.01 0.01 -0.04 3.15 3.18 1jeoA1 PHE 71 HB3 0.10 -0.07 0.08 -0.04 3.06 3.13 1jeoA1 PHE 71 HD2 0.13 -0.03 -0.20 -0.04 7.28 7.13 1jeoA1 PHE 71 HE2 0.08 -0.08 -0.08 -0.04 7.38 7.26 1jeoA1 PHE 71 HZ -0.13 -0.09 0.09 -0.04 7.32 7.15 1jeoA1 VAL 72 H -0.30 0.60 0.27 -0.55 8.24 8.26 1jeoA1 VAL 72 HA 0.06 0.07 0.45 -0.75 4.13 3.95 1jeoA1 VAL 72 HB -0.27 -0.07 0.14 -0.04 2.12 1.88 1jeoA1 VAL 72 HG13 -0.36 0.00 -0.08 -0.04 0.97 0.49 1jeoA1 VAL 72 HG23 0.02 0.05 -0.09 -0.04 0.95 0.89 1jeoA1 GLY 73 H 0.05 0.24 0.18 -0.55 8.43 8.34 1jeoA1 GLY 73 HA2 0.06 -0.00 0.33 -0.51 4.01 3.89 1jeoA1 GLY 73 HA3 0.20 0.14 0.84 -0.51 4.01 4.69 1jeoA1 GLU 74 H 0.20 0.34 -0.04 -0.55 8.60 8.55 1jeoA1 GLU 74 HA 0.13 0.15 0.75 -0.75 4.29 4.56 1jeoA1 GLU 74 HB2 0.20 0.11 0.10 -0.04 2.09 2.46 1jeoA1 GLU 74 HB3 0.13 -0.07 0.10 -0.04 1.99 2.10 1jeoA1 GLU 74 HG2 0.18 0.01 -0.13 -0.04 2.34 2.36 1jeoA1 GLU 74 HG3 0.40 0.05 -0.18 -0.04 2.34 2.57 1jeoA1 THR 75 H 0.07 0.11 0.16 -0.55 8.28 8.07 1jeoA1 THR 75 HA 0.04 0.08 0.36 -0.75 4.39 4.12 1jeoA1 THR 75 HB 0.05 -0.04 0.13 -0.04 4.32 4.42 1jeoA1 THR 75 HG23 0.03 0.02 -0.06 -0.04 1.22 1.16 1jeoA1 THR 76 H 0.07 0.05 -0.09 -0.55 8.28 7.75 1jeoA1 THR 76 HA 0.02 0.25 0.82 -0.75 4.39 4.72 1jeoA1 THR 76 HB 0.05 0.04 0.17 -0.04 4.32 4.54 1jeoA1 THR 76 HG23 0.04 -0.01 -0.08 -0.04 1.22 1.13 1jeoA1 THR 77 H 0.04 0.42 -0.32 -0.55 8.28 7.87 1jeoA1 THR 77 HA -0.30 0.10 0.50 -0.75 4.39 3.94 1jeoA1 THR 77 HB 0.07 0.02 0.16 -0.04 4.32 4.53 1jeoA1 THR 77 HG23 0.16 -0.00 -0.19 -0.04 1.22 1.15 1jeoA1 PRO 78 HA -0.05 0.10 0.57 -0.51 4.44 4.55 1jeoA1 PRO 78 HB2 -0.04 -0.04 0.10 -0.04 2.28 2.26 1jeoA1 PRO 78 HB3 -0.13 0.03 0.07 -0.04 2.02 1.95 1jeoA1 PRO 78 HG2 -0.16 0.07 -0.15 -0.04 2.03 1.75 1jeoA1 PRO 78 HG3 -0.46 0.04 0.01 -0.04 2.03 1.58 1jeoA1 PRO 78 HD2 -1.35 0.00 0.14 -0.04 3.68 2.43 1jeoA1 PRO 78 HD3 -0.83 0.38 0.28 -0.04 3.65 3.43 1jeoA1 SER 79 H 0.00 0.07 0.09 -0.55 8.46 8.08 1jeoA1 SER 79 HA -0.03 0.05 0.38 -0.75 4.49 4.14 1jeoA1 SER 79 HB2 -0.02 0.10 -0.05 -0.04 3.95 3.94 1jeoA1 SER 79 HB3 -0.02 -0.01 0.06 -0.04 3.93 3.93 1jeoA1 TYR 80 H -0.07 0.11 0.11 -0.55 8.29 7.89 1jeoA1 TYR 80 HA -0.49 0.07 0.56 -0.75 4.56 3.95 1jeoA1 TYR 80 HB2 -0.69 -0.01 0.03 -0.04 3.06 2.35 1jeoA1 TYR 80 HB3 -0.30 -0.01 0.09 -0.04 2.98 2.72 1jeoA1 TYR 80 HD2 -0.76 -0.03 -0.14 -0.04 7.15 6.18 1jeoA1 TYR 80 HE2 -0.04 0.03 -0.35 -0.04 6.85 6.45 1jeoA1 GLU 81 H -0.32 0.13 0.13 -0.55 8.60 7.99 1jeoA1 GLU 81 HA -0.11 0.23 0.82 -0.75 4.29 4.47 1jeoA1 GLU 81 HB2 -0.07 0.00 0.05 -0.04 2.09 2.02 1jeoA1 GLU 81 HB3 -0.07 -0.08 0.13 -0.04 1.99 1.93 1jeoA1 GLU 81 HG2 -0.04 0.03 -0.10 -0.04 2.34 2.19 1jeoA1 GLU 81 HG3 -0.03 0.07 -0.40 -0.04 2.34 1.95 1jeoA1 LYS 82 H -0.08 0.14 0.13 -0.55 8.42 8.06 1jeoA1 LYS 82 HA -0.09 0.16 0.32 -0.75 4.32 3.96 1jeoA1 LYS 82 HB2 -0.02 0.05 0.12 -0.04 1.87 1.98 1jeoA1 LYS 82 HB3 -0.03 0.07 0.16 -0.04 1.79 1.95 1jeoA1 LYS 82 HG2 -0.03 -0.08 0.13 -0.04 1.46 1.43 1jeoA1 LYS 82 HG3 -0.03 0.02 -0.02 -0.04 1.46 1.39 1jeoA1 LYS 82 HD2 -0.01 0.03 0.03 -0.04 1.69 1.70 1jeoA1 LYS 82 HD3 -0.01 0.02 0.06 -0.04 1.68 1.70 1jeoA1 LYS 82 HE2 -0.01 -0.00 0.02 -0.04 2.99 2.96 1jeoA1 LYS 82 HE3 -0.01 -0.03 0.03 -0.04 2.99 2.94 1jeoA1 ASP 83 H -0.08 0.00 -0.22 -0.55 8.40 7.56 1jeoA1 ASP 83 HA -0.03 0.23 0.73 -0.75 4.63 4.81 1jeoA1 ASP 83 HB2 -0.02 -0.06 0.09 -0.04 2.71 2.68 1jeoA1 ASP 83 HB3 -0.00 0.09 0.22 -0.04 2.70 2.97 1jeoA1 ASP 84 H -0.25 0.35 -0.34 -0.55 8.40 7.61 1jeoA1 ASP 84 HA 0.00 0.07 0.90 -0.75 4.63 4.85 1jeoA1 ASP 84 HB2 -0.92 0.12 0.08 -0.04 2.71 1.95 1jeoA1 ASP 84 HB3 0.05 0.08 0.13 -0.04 2.70 2.93 1jeoA1 LEU 85 H 0.21 0.51 0.40 -0.55 8.37 8.94 1jeoA1 LEU 85 HA 0.20 0.29 0.98 -0.75 4.35 5.07 1jeoA1 LEU 85 HB2 0.09 0.09 -0.08 -0.04 1.64 1.70 1jeoA1 LEU 85 HB3 0.12 -0.02 0.13 -0.04 1.64 1.84 1jeoA1 LEU 85 HG 0.14 -0.07 -0.36 -0.04 1.64 1.31 1jeoA1 LEU 85 HD13 0.10 0.03 -0.10 -0.04 0.93 0.93 1jeoA1 LEU 85 HD23 0.05 0.01 -0.27 -0.04 0.89 0.64 1jeoA1 LEU 86 H 0.22 0.66 0.34 -0.55 8.37 9.05 1jeoA1 LEU 86 HA 0.25 0.25 1.07 -0.75 4.35 5.17 1jeoA1 LEU 86 HB2 -0.22 -0.01 -0.06 -0.04 1.64 1.31 1jeoA1 LEU 86 HB3 -0.03 0.03 0.12 -0.04 1.64 1.73 1jeoA1 LEU 86 HG 0.01 -0.02 -0.37 -0.04 1.64 1.22 1jeoA1 LEU 86 HD13 -0.04 0.02 -0.16 -0.04 0.93 0.70 1jeoA1 LEU 86 HD23 -0.25 -0.02 -0.18 -0.04 0.89 0.40 1jeoA1 ILE 87 H 0.16 0.77 0.39 -0.55 8.25 9.02 1jeoA1 ILE 87 HA 0.12 0.20 1.02 -0.75 4.18 4.76 1jeoA1 ILE 87 HB 0.21 -0.02 0.14 -0.04 1.89 2.18 1jeoA1 ILE 87 HG12 0.14 0.01 -0.08 -0.04 1.49 1.52 1jeoA1 ILE 87 HG13 0.16 -0.03 -0.37 -0.04 1.21 0.93 1jeoA1 ILE 87 HG23 0.14 -0.02 -0.16 -0.04 0.93 0.84 1jeoA1 ILE 87 HD13 0.25 0.00 -0.12 -0.04 0.88 0.98 1jeoA1 LEU 88 H 0.09 0.87 0.38 -0.55 8.37 9.16 1jeoA1 LEU 88 HA 0.10 0.23 1.05 -0.75 4.35 4.97 1jeoA1 LEU 88 HB2 0.07 0.04 0.13 -0.04 1.64 1.84 1jeoA1 LEU 88 HB3 0.08 -0.12 -0.03 -0.04 1.64 1.54 1jeoA1 LEU 88 HG 0.05 0.03 -0.29 -0.04 1.64 1.40 1jeoA1 LEU 88 HD13 0.03 -0.00 -0.15 -0.04 0.93 0.77 1jeoA1 LEU 88 HD23 0.14 -0.01 -0.11 -0.04 0.89 0.87 1jeoA1 ILE 89 H 0.06 0.55 0.35 -0.55 8.25 8.66 1jeoA1 ILE 89 HA 0.17 0.35 1.02 -0.75 4.18 4.97 1jeoA1 ILE 89 HB 0.09 -0.04 0.13 -0.04 1.89 2.03 1jeoA1 ILE 89 HG12 0.09 0.05 -0.05 -0.04 1.49 1.54 1jeoA1 ILE 89 HG13 0.11 -0.03 -0.45 -0.04 1.21 0.79 1jeoA1 ILE 89 HG23 0.16 -0.03 -0.06 -0.04 0.93 0.97 1jeoA1 ILE 89 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.83 1jeoA1 SER 90 H 0.12 0.84 0.28 -0.55 8.46 9.15 1jeoA1 SER 90 HA 0.05 -0.05 0.73 -0.75 4.49 4.46 1jeoA1 SER 90 HB2 0.01 0.09 -0.14 -0.04 3.95 3.87 1jeoA1 SER 90 HB3 -0.01 0.17 -0.03 -0.04 3.93 4.02 1jeoA1 GLY 91 H -0.02 0.02 0.18 -0.55 8.43 8.06 1jeoA1 GLY 91 HA2 -0.99 0.17 0.43 -0.51 4.01 3.12 1jeoA1 GLY 91 HA3 -0.17 -0.07 0.41 -0.51 4.01 3.67 1jeoA1 SER 92 H -0.09 -0.10 0.10 -0.55 8.46 7.82 1jeoA1 SER 92 HA -0.10 0.32 0.54 -0.75 4.49 4.49 1jeoA1 SER 92 HB2 -0.04 0.12 0.04 -0.04 3.95 4.03 1jeoA1 SER 92 HB3 -0.05 0.01 0.08 -0.04 3.93 3.92 1jeoA1 GLY 93 H -0.07 -0.16 -0.28 -0.55 8.43 7.37 1jeoA1 GLY 93 HA2 -0.02 -0.01 0.17 -0.51 4.01 3.64 1jeoA1 GLY 93 HA3 -0.03 0.42 0.43 -0.51 4.01 4.32 1jeoA1 ARG 94 H -0.02 -0.09 -0.31 -0.55 8.46 7.49 1jeoA1 ARG 94 HA 0.02 0.23 0.80 -0.75 4.34 4.64 1jeoA1 ARG 94 HB2 -0.01 -0.07 -0.07 -0.04 1.90 1.72 1jeoA1 ARG 94 HB3 0.00 0.03 0.03 -0.04 1.80 1.83 1jeoA1 ARG 94 HG2 0.00 -0.06 -0.04 -0.04 1.67 1.53 1jeoA1 ARG 94 HG3 -0.01 0.22 -0.27 -0.04 1.67 1.57 1jeoA1 ARG 94 HD2 -0.00 -0.01 -0.02 -0.04 3.22 3.14 1jeoA1 ARG 94 HD3 -0.01 0.07 -0.02 -0.04 3.22 3.21 1jeoA1 THR 95 H 0.00 -0.07 -0.04 -0.55 8.28 7.62 1jeoA1 THR 95 HA 0.01 0.07 0.40 -0.75 4.39 4.12 1jeoA1 THR 95 HB 0.01 -0.01 0.12 -0.04 4.32 4.40 1jeoA1 THR 95 HG23 0.01 -0.02 0.03 -0.04 1.22 1.19 1jeoA1 GLU 96 H 0.02 0.18 0.23 -0.55 8.60 8.47 1jeoA1 GLU 96 HA 0.01 0.16 0.43 -0.75 4.29 4.15 1jeoA1 GLU 96 HB2 0.01 -0.06 0.17 -0.04 2.09 2.18 1jeoA1 GLU 96 HB3 0.01 0.07 0.02 -0.04 1.99 2.04 1jeoA1 GLU 96 HG2 0.01 0.04 0.12 -0.04 2.34 2.48 1jeoA1 GLU 96 HG3 0.01 0.03 0.06 -0.04 2.34 2.40 1jeoA1 SER 97 H 0.05 0.05 -0.15 -0.55 8.46 7.87 1jeoA1 SER 97 HA 0.04 0.16 0.39 -0.75 4.49 4.32 1jeoA1 SER 97 HB2 0.13 -0.09 0.02 -0.04 3.95 3.97 1jeoA1 SER 97 HB3 0.23 0.10 -0.00 -0.04 3.93 4.21 1jeoA1 VAL 98 H 0.09 0.12 -0.36 -0.55 8.24 7.54 1jeoA1 VAL 98 HA 0.34 0.11 0.41 -0.75 4.13 4.24 1jeoA1 VAL 98 HB 0.05 0.11 0.00 -0.04 2.12 2.25 1jeoA1 VAL 98 HG13 0.08 0.03 -0.19 -0.04 0.97 0.84 1jeoA1 VAL 98 HG23 -0.00 -0.03 -0.05 -0.04 0.95 0.83 1jeoA1 LEU 99 H 0.02 0.32 -0.23 -0.55 8.37 7.94 1jeoA1 LEU 99 HA -0.09 0.08 0.29 -0.75 4.35 3.88 1jeoA1 LEU 99 HB2 -0.01 0.09 0.08 -0.04 1.64 1.76 1jeoA1 LEU 99 HB3 -0.04 0.03 -0.06 -0.04 1.64 1.53 1jeoA1 LEU 99 HG 0.04 -0.01 -0.25 -0.04 1.64 1.38 1jeoA1 LEU 99 HD13 0.06 -0.02 -0.13 -0.04 0.93 0.80 1jeoA1 LEU 99 HD23 0.19 -0.01 -0.21 -0.04 0.89 0.82 1jeoA1 THR 100 H -0.06 0.33 -0.27 -0.55 8.28 7.73 1jeoA1 THR 100 HA -0.14 0.06 0.36 -0.75 4.39 3.92 1jeoA1 THR 100 HB -0.08 0.09 0.11 -0.04 4.32 4.40 1jeoA1 THR 100 HG23 -0.11 0.00 -0.10 -0.04 1.22 0.97 1jeoA1 VAL 101 H -0.14 0.28 -0.27 -0.55 8.24 7.56 1jeoA1 VAL 101 HA -0.27 0.05 0.36 -0.75 4.13 3.51 1jeoA1 VAL 101 HB -0.17 0.08 0.09 -0.04 2.12 2.07 1jeoA1 VAL 101 HG13 -0.35 0.00 -0.13 -0.04 0.97 0.45 1jeoA1 VAL 101 HG23 -0.75 0.02 0.01 -0.04 0.95 0.18 1jeoA1 ALA 102 H -0.18 0.37 -0.28 -0.55 8.40 7.75 1jeoA1 ALA 102 HA -0.19 0.05 0.31 -0.75 4.34 3.76 1jeoA1 ALA 102 HB3 -0.21 0.03 0.02 -0.04 1.41 1.21 1jeoA1 LYS 103 H -0.43 0.50 -0.19 -0.55 8.42 7.75 1jeoA1 LYS 103 HA -0.51 0.06 0.37 -0.75 4.32 3.48 1jeoA1 LYS 103 HB2 -0.26 0.10 0.16 -0.04 1.87 1.82 1jeoA1 LYS 103 HB3 -0.20 -0.04 -0.03 -0.04 1.79 1.48 1jeoA1 LYS 103 HG2 -0.42 -0.02 -0.00 -0.04 1.46 0.98 1jeoA1 LYS 103 HG3 -0.78 0.10 0.03 -0.04 1.46 0.78 1jeoA1 LYS 103 HD2 -0.16 -0.04 -0.10 -0.04 1.69 1.35 1jeoA1 LYS 103 HD3 -0.10 -0.02 -0.04 -0.04 1.68 1.48 1jeoA1 LYS 103 HE2 0.07 0.01 -0.05 -0.04 2.99 2.98 1jeoA1 LYS 103 HE3 -0.08 -0.02 -0.10 -0.04 2.99 2.75 1jeoA1 LYS 104 H -0.23 0.39 -0.20 -0.55 8.42 7.83 1jeoA1 LYS 104 HA -0.12 0.05 0.43 -0.75 4.32 3.93 1jeoA1 LYS 104 HB2 -0.21 0.07 0.12 -0.04 1.87 1.82 1jeoA1 LYS 104 HB3 -0.16 -0.02 0.00 -0.04 1.79 1.57 1jeoA1 LYS 104 HG2 -0.11 -0.02 0.00 -0.04 1.46 1.30 1jeoA1 LYS 104 HG3 -0.14 0.06 0.02 -0.04 1.46 1.36 1jeoA1 LYS 104 HD2 -0.14 -0.02 -0.06 -0.04 1.69 1.42 1jeoA1 LYS 104 HD3 -0.12 -0.00 -0.02 -0.04 1.68 1.49 1jeoA1 LYS 104 HE2 -0.09 -0.02 -0.03 -0.04 2.99 2.82 1jeoA1 LYS 104 HE3 -0.08 -0.03 -0.03 -0.04 2.99 2.80 1jeoA1 ALA 105 H -0.26 0.40 -0.24 -0.55 8.40 7.75 1jeoA1 ALA 105 HA -0.30 0.03 0.41 -0.75 4.34 3.72 1jeoA1 ALA 105 HB3 -0.53 0.02 0.02 -0.04 1.41 0.88 1jeoA1 LYS 106 H -0.13 0.37 -0.22 -0.55 8.42 7.88 1jeoA1 LYS 106 HA 0.03 0.26 0.42 -0.75 4.32 4.28 1jeoA1 LYS 106 HB2 0.03 0.12 0.15 -0.04 1.87 2.13 1jeoA1 LYS 106 HB3 -0.00 0.06 0.11 -0.04 1.79 1.92 1jeoA1 LYS 106 HG2 0.31 -0.08 0.01 -0.04 1.46 1.65 1jeoA1 LYS 106 HG3 0.10 -0.05 -0.04 -0.04 1.46 1.43 1jeoA1 LYS 106 HD2 0.08 0.08 0.12 -0.04 1.69 1.94 1jeoA1 LYS 106 HD3 0.17 0.14 0.10 -0.04 1.68 2.05 1jeoA1 LYS 106 HE2 0.10 -0.01 0.01 -0.04 2.99 3.05 1jeoA1 LYS 106 HE3 0.07 -0.07 -0.01 -0.04 2.99 2.94 1jeoA1 ASN 107 H -0.04 0.22 -0.51 -0.55 8.53 7.65 1jeoA1 ASN 107 HA 0.01 0.05 0.42 -0.75 4.76 4.48 1jeoA1 ASN 107 HB2 -0.03 0.16 0.06 -0.04 2.88 3.03 1jeoA1 ASN 107 HB3 -0.01 -0.07 0.05 -0.04 2.79 2.71 1jeoA1 ASN 107 HD21 0.00 -0.07 -0.03 -0.04 7.03 6.90 1jeoA1 ASN 107 HD22 0.00 0.02 0.02 -0.04 7.74 7.74 1jeoA1 ILE 108 H 0.04 0.36 -0.37 -0.55 8.25 7.73 1jeoA1 ILE 108 HA 0.03 0.06 0.75 -0.75 4.18 4.27 1jeoA1 ILE 108 HB 0.26 0.08 -0.00 -0.04 1.89 2.19 1jeoA1 ILE 108 HG12 0.04 0.17 0.05 -0.04 1.49 1.71 1jeoA1 ILE 108 HG13 0.17 -0.03 -0.05 -0.04 1.21 1.25 1jeoA1 ILE 108 HG23 0.00 -0.02 -0.27 -0.04 0.93 0.61 1jeoA1 ILE 108 HD13 0.01 -0.02 -0.10 -0.04 0.88 0.72 1jeoA1 ASN 109 H 0.13 0.59 0.15 -0.55 8.53 8.86 1jeoA1 ASN 109 HA 0.05 0.11 0.41 -0.75 4.76 4.57 1jeoA1 ASN 109 HB2 0.04 -0.17 0.27 -0.04 2.88 2.98 1jeoA1 ASN 109 HB3 0.02 0.11 0.07 -0.04 2.79 2.95 1jeoA1 ASN 109 HD21 -0.17 0.13 -0.05 -0.04 7.03 6.90 1jeoA1 ASN 109 HD22 -0.10 0.21 0.01 -0.04 7.74 7.82 1jeoA1 ASN 110 H 0.05 0.14 0.17 -0.55 8.53 8.34 1jeoA1 ASN 110 HA 0.06 0.27 0.79 -0.75 4.76 5.13 1jeoA1 ASN 110 HB2 0.04 -0.02 0.10 -0.04 2.88 2.95 1jeoA1 ASN 110 HB3 0.04 -0.00 0.15 -0.04 2.79 2.93 1jeoA1 ASN 110 HD21 0.02 -0.01 -0.02 -0.04 7.03 6.99 1jeoA1 ASN 110 HD22 0.02 -0.02 0.01 -0.04 7.74 7.71 1jeoA1 ASN 111 H 0.09 0.10 -0.10 -0.55 8.53 8.08 1jeoA1 ASN 111 HA 0.07 0.06 0.46 -0.75 4.76 4.60 1jeoA1 ASN 111 HB2 0.07 -0.03 0.17 -0.04 2.88 3.05 1jeoA1 ASN 111 HB3 0.13 0.15 0.35 -0.04 2.79 3.38 1jeoA1 ASN 111 HD21 0.05 0.00 -0.07 -0.04 7.03 6.97 1jeoA1 ASN 111 HD22 0.05 0.27 -0.13 -0.04 7.74 7.90 1jeoA1 ILE 112 H 0.07 0.54 0.30 -0.55 8.25 8.62 1jeoA1 ILE 112 HA 0.08 0.25 1.05 -0.75 4.18 4.81 1jeoA1 ILE 112 HB 0.07 0.11 0.16 -0.04 1.89 2.19 1jeoA1 ILE 112 HG12 -0.02 -0.06 -0.19 -0.04 1.49 1.18 1jeoA1 ILE 112 HG13 0.07 -0.10 -0.60 -0.04 1.21 0.53 1jeoA1 ILE 112 HG23 0.04 -0.04 -0.23 -0.04 0.93 0.67 1jeoA1 ILE 112 HD13 0.01 0.02 -0.11 -0.04 0.88 0.75 1jeoA1 ILE 113 H 0.09 0.74 0.42 -0.55 8.25 8.95 1jeoA1 ILE 113 HA 0.07 0.26 1.06 -0.75 4.18 4.82 1jeoA1 ILE 113 HB 0.10 -0.04 0.15 -0.04 1.89 2.06 1jeoA1 ILE 113 HG12 0.07 0.01 -0.08 -0.04 1.49 1.45 1jeoA1 ILE 113 HG13 0.08 -0.04 -0.28 -0.04 1.21 0.93 1jeoA1 ILE 113 HG23 0.09 -0.01 -0.16 -0.04 0.93 0.81 1jeoA1 ILE 113 HD13 0.08 0.00 -0.09 -0.04 0.88 0.83 1jeoA1 ALA 114 H 0.07 0.63 0.34 -0.55 8.40 8.89 1jeoA1 ALA 114 HA 0.08 0.20 1.03 -0.75 4.34 4.89 1jeoA1 ALA 114 HB3 0.05 -0.00 -0.09 -0.04 1.41 1.33 1jeoA1 ILE 115 H 0.11 0.83 0.32 -0.55 8.25 8.96 1jeoA1 ILE 115 HA 0.11 0.28 0.91 -0.75 4.18 4.72 1jeoA1 ILE 115 HB 0.16 -0.08 0.24 -0.04 1.89 2.17 1jeoA1 ILE 115 HG12 0.12 0.06 -0.04 -0.04 1.49 1.59 1jeoA1 ILE 115 HG13 0.11 -0.04 -0.23 -0.04 1.21 1.00 1jeoA1 ILE 115 HG23 0.16 0.01 -0.01 -0.04 0.93 1.05 1jeoA1 ILE 115 HD13 0.08 -0.01 -0.08 -0.04 0.88 0.84 1jeoA1 VAL 116 H 0.07 0.41 -0.00 -0.55 8.24 8.17 1jeoA1 VAL 116 HA -0.31 0.33 0.89 -0.75 4.13 4.29 1jeoA1 VAL 116 HB -0.15 0.40 0.08 -0.04 2.12 2.40 1jeoA1 VAL 116 HG13 -0.03 -0.05 -0.28 -0.04 0.97 0.57 1jeoA1 VAL 116 HG23 -0.01 -0.03 -0.30 -0.04 0.95 0.57 1jeoA1 GLU 118 HA -0.05 -0.03 0.13 -0.75 4.29 3.58 1jeoA1 GLU 118 HB2 -0.08 -0.02 0.11 -0.04 2.09 2.06 1jeoA1 GLU 118 HB3 -0.05 0.02 0.06 -0.04 1.99 1.99 1jeoA1 GLU 118 HG2 -0.04 0.01 0.05 -0.04 2.34 2.32 1jeoA1 GLU 118 HG3 -0.08 -0.02 0.04 -0.04 2.34 2.23 1jeoA1 GLY 120 HA2 -0.02 -0.07 0.22 -0.51 4.01 3.62 1jeoA1 GLY 120 HA3 -0.02 0.03 0.10 -0.51 4.01 3.61 1jeoA1 ASN 121 H 0.01 0.06 0.03 -0.55 8.53 8.07 1jeoA1 ASN 121 HA -0.01 0.04 0.27 -0.75 4.76 4.31 1jeoA1 ASN 121 HB2 0.07 0.02 0.10 -0.04 2.88 3.02 1jeoA1 ASN 121 HB3 0.09 0.01 0.05 -0.04 2.79 2.90 1jeoA1 ASN 121 HD21 0.00 -0.00 0.02 -0.04 7.03 7.01 1jeoA1 ASN 121 HD22 0.01 0.03 0.04 -0.04 7.74 7.77 1jeoA1 VAL 122 H 0.06 0.47 -0.22 -0.55 8.24 7.99 1jeoA1 VAL 122 HA 0.29 0.04 0.36 -0.75 4.13 4.06 1jeoA1 VAL 122 HB 0.07 -0.03 -0.04 -0.04 2.12 2.09 1jeoA1 VAL 122 HG13 0.04 0.02 -0.15 -0.04 0.97 0.83 1jeoA1 VAL 122 HG23 0.09 -0.01 -0.13 -0.04 0.95 0.86 1jeoA1 VAL 123 H 0.02 0.59 -0.15 -0.55 8.24 8.15 1jeoA1 VAL 123 HA 0.02 0.02 0.28 -0.75 4.13 3.70 1jeoA1 VAL 123 HB -0.01 -0.02 0.01 -0.04 2.12 2.05 1jeoA1 VAL 123 HG13 -0.00 0.02 -0.10 -0.04 0.97 0.84 1jeoA1 VAL 123 HG23 -0.03 0.07 -0.11 -0.04 0.95 0.83 1jeoA1 GLU 124 H -0.09 0.29 -0.39 -0.55 8.60 7.86 1jeoA1 GLU 124 HA -0.17 0.06 0.32 -0.75 4.29 3.75 1jeoA1 GLU 124 HB2 -0.63 0.10 0.04 -0.04 2.09 1.57 1jeoA1 GLU 124 HB3 -0.45 -0.03 0.03 -0.04 1.99 1.51 1jeoA1 GLU 124 HG2 -0.13 -0.04 -0.01 -0.04 2.34 2.13 1jeoA1 GLU 124 HG3 -0.18 -0.05 0.03 -0.04 2.34 2.10 1jeoA1 PHE 125 H 0.01 0.28 -0.36 -0.55 8.34 7.71 1jeoA1 PHE 125 HA -0.01 0.16 0.69 -0.75 4.62 4.70 1jeoA1 PHE 125 HB2 -0.01 0.05 -0.02 -0.04 3.15 3.12 1jeoA1 PHE 125 HB3 -0.02 0.03 0.02 -0.04 3.06 3.05 1jeoA1 PHE 125 HD2 -0.02 0.04 -0.05 -0.04 7.28 7.22 1jeoA1 PHE 125 HE2 -0.02 -0.03 -0.08 -0.04 7.38 7.21 1jeoA1 PHE 125 HZ -0.02 -0.05 -0.06 -0.04 7.32 7.15 1jeoA1 ALA 126 H 0.05 0.19 -0.36 -0.55 8.40 7.74 1jeoA1 ALA 126 HA 0.08 0.13 0.75 -0.75 4.34 4.54 1jeoA1 ALA 126 HB3 0.05 -0.00 -0.11 -0.04 1.41 1.31 1jeoA1 ASP 127 H 0.05 0.58 0.42 -0.55 8.40 8.91 1jeoA1 ASP 127 HA 0.02 0.07 0.61 -0.75 4.63 4.57 1jeoA1 ASP 127 HB2 0.05 0.34 0.38 -0.04 2.71 3.44 1jeoA1 ASP 127 HB3 0.04 -0.06 0.10 -0.04 2.70 2.73 1jeoA1 LEU 128 H 0.04 0.34 0.20 -0.55 8.37 8.40 1jeoA1 LEU 128 HA 0.01 0.13 0.76 -0.75 4.35 4.50 1jeoA1 LEU 128 HB2 0.03 0.06 -0.10 -0.04 1.64 1.59 1jeoA1 LEU 128 HB3 0.05 -0.04 0.07 -0.04 1.64 1.68 1jeoA1 LEU 128 HG 0.06 -0.03 -0.34 -0.04 1.64 1.29 1jeoA1 LEU 128 HD13 0.02 -0.01 0.02 -0.04 0.93 0.92 1jeoA1 LEU 128 HD23 0.07 0.02 -0.10 -0.04 0.89 0.84 1jeoA1 THR 129 H -0.01 0.24 0.11 -0.55 8.28 8.08 1jeoA1 THR 129 HA 0.04 0.19 1.01 -0.75 4.39 4.87 1jeoA1 THR 129 HB -0.02 -0.01 0.09 -0.04 4.32 4.34 1jeoA1 THR 129 HG23 0.02 -0.01 -0.17 -0.04 1.22 1.01 1jeoA1 ILE 130 H 0.07 0.76 0.26 -0.55 8.25 8.80 1jeoA1 ILE 130 HA 0.14 0.20 0.91 -0.75 4.18 4.67 1jeoA1 ILE 130 HB 0.08 -0.05 0.17 -0.04 1.89 2.05 1jeoA1 ILE 130 HG12 0.16 0.04 -0.13 -0.04 1.49 1.52 1jeoA1 ILE 130 HG13 0.10 -0.04 -0.35 -0.04 1.21 0.88 1jeoA1 ILE 130 HG23 0.05 -0.00 -0.10 -0.04 0.93 0.83 1jeoA1 ILE 130 HD13 0.20 0.01 -0.12 -0.04 0.88 0.93 1jeoA1 PRO 131 HA 0.09 0.21 0.63 -0.51 4.44 4.86 1jeoA1 PRO 131 HB2 0.27 -0.05 0.04 -0.04 2.28 2.50 1jeoA1 PRO 131 HB3 0.09 0.03 0.01 -0.04 2.02 2.11 1jeoA1 PRO 131 HG2 0.08 0.02 0.01 -0.04 2.03 2.10 1jeoA1 PRO 131 HG3 0.05 0.03 -0.12 -0.04 2.03 1.96 1jeoA1 PRO 131 HD2 0.28 0.06 0.17 -0.04 3.68 4.15 1jeoA1 PRO 131 HD3 0.04 0.35 -0.17 -0.04 3.65 3.83 1jeoA1 LEU 132 H 0.11 0.80 0.15 -0.55 8.37 8.89 1jeoA1 LEU 132 HA 0.03 0.14 0.74 -0.75 4.35 4.50 1jeoA1 LEU 132 HB2 0.37 -0.01 0.17 -0.04 1.64 2.13 1jeoA1 LEU 132 HB3 0.09 -0.06 0.03 -0.04 1.64 1.66 1jeoA1 LEU 132 HG -0.01 0.11 -0.25 -0.04 1.64 1.45 1jeoA1 LEU 132 HD13 -0.12 -0.03 -0.11 -0.04 0.93 0.64 1jeoA1 LEU 132 HD23 -0.29 0.03 -0.09 -0.04 0.89 0.50 1jeoA1 GLU 133 H 0.00 0.22 -0.18 -0.55 8.60 8.10 1jeoA1 GLU 133 HA 0.02 0.08 0.64 -0.75 4.29 4.28 1jeoA1 GLU 133 HB2 -0.01 0.00 0.16 -0.04 2.09 2.20 1jeoA1 GLU 133 HB3 0.00 0.01 0.06 -0.04 1.99 2.03 1jeoA1 GLU 133 HG2 0.02 0.03 0.03 -0.04 2.34 2.38 1jeoA1 GLU 133 HG3 0.07 -0.06 -0.08 -0.04 2.34 2.23 1jeoA1 VAL 134 H 0.05 0.25 0.19 -0.55 8.24 8.18 1jeoA1 VAL 134 HA 0.01 0.18 0.80 -0.75 4.13 4.36 1jeoA1 VAL 134 HB 0.04 -0.00 -0.05 -0.04 2.12 2.07 1jeoA1 VAL 134 HG13 0.05 0.03 -0.18 -0.04 0.97 0.83 1jeoA1 VAL 134 HG23 0.12 0.01 -0.21 -0.04 0.95 0.82 1jeoA1 LYS 135 H 0.01 0.14 0.12 -0.55 8.42 8.14 1jeoA1 LYS 135 HA 0.01 0.09 0.61 -0.75 4.32 4.27 1jeoA1 LYS 135 HB2 0.00 0.02 0.10 -0.04 1.87 1.95 1jeoA1 LYS 135 HB3 0.01 -0.03 0.09 -0.04 1.79 1.81 1jeoA1 LYS 135 HG2 0.00 -0.03 0.01 -0.04 1.46 1.40 1jeoA1 LYS 135 HG3 0.00 0.13 0.05 -0.04 1.46 1.60 1jeoA1 LYS 135 HD2 -0.00 0.01 0.01 -0.04 1.69 1.67 1jeoA1 LYS 135 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.63 1jeoA1 LYS 135 HE2 -0.00 -0.02 0.01 -0.04 2.99 2.94 1jeoA1 LYS 135 HE3 -0.00 0.01 0.03 -0.04 2.99 2.98 1jeoA1 LYS 136 H 0.00 0.15 0.21 -0.55 8.42 8.23 1jeoA1 LYS 136 HA 0.02 0.13 0.78 -0.75 4.32 4.49 1jeoA1 LYS 136 HB2 -0.00 -0.02 0.08 -0.04 1.87 1.89 1jeoA1 LYS 136 HB3 -0.00 0.02 0.09 -0.04 1.79 1.86 1jeoA1 LYS 136 HG2 0.02 0.02 0.03 -0.04 1.46 1.49 1jeoA1 LYS 136 HG3 0.02 0.06 -0.06 -0.04 1.46 1.43 1jeoA1 LYS 136 HD2 0.00 0.00 0.01 -0.04 1.69 1.67 1jeoA1 LYS 136 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 1jeoA1 LYS 136 HE2 -0.01 -0.01 0.04 -0.04 2.99 2.97 1jeoA1 LYS 136 HE3 0.01 0.17 0.10 -0.04 2.99 3.23 1jeoA1 SER 137 H 0.00 0.52 0.21 -0.55 8.46 8.65 1jeoA1 SER 137 HA -0.02 0.20 0.69 -0.75 4.49 4.60 1jeoA1 SER 137 HB2 0.02 0.13 -0.29 -0.04 3.95 3.76 1jeoA1 SER 137 HB3 0.02 -0.15 -0.09 -0.04 3.93 3.68 1jeoA1 LYS 138 H -0.11 0.19 0.12 -0.55 8.42 8.06 1jeoA1 LYS 138 HA -0.18 0.12 0.40 -0.75 4.32 3.90 1jeoA1 LYS 138 HB2 -0.23 0.03 0.13 -0.04 1.87 1.76 1jeoA1 LYS 138 HB3 -0.60 -0.03 0.11 -0.04 1.79 1.23 1jeoA1 LYS 138 HG2 -0.73 0.02 -0.07 -0.04 1.46 0.63 1jeoA1 LYS 138 HG3 -0.27 0.02 0.06 -0.04 1.46 1.23 1jeoA1 LYS 138 HD2 -0.21 0.01 0.02 -0.04 1.69 1.48 1jeoA1 LYS 138 HD3 -0.56 -0.01 -0.01 -0.04 1.68 1.06 1jeoA1 LYS 138 HE2 -0.18 0.00 -0.01 -0.04 2.99 2.76 1jeoA1 LYS 138 HE3 -0.12 0.01 0.01 -0.04 2.99 2.85 1jeoA1 TYR 139 H -0.08 0.02 -0.13 -0.55 8.29 7.55 1jeoA1 TYR 139 HA 0.01 0.26 0.76 -0.75 4.56 4.84 1jeoA1 TYR 139 HB2 0.01 -0.06 0.05 -0.04 3.06 3.02 1jeoA1 TYR 139 HB3 0.01 0.05 0.15 -0.04 2.98 3.15 1jeoA1 TYR 139 HD2 0.01 0.01 -0.00 -0.04 7.15 7.12 1jeoA1 TYR 139 HE2 0.00 0.03 -0.02 -0.04 6.85 6.83 1jeoA1 LEU 140 H 0.02 0.15 -0.67 -0.55 8.37 7.33 1jeoA1 LEU 140 HA 0.06 0.16 0.62 -0.75 4.35 4.43 1jeoA1 LEU 140 HB2 0.04 -0.09 0.10 -0.04 1.64 1.64 1jeoA1 LEU 140 HB3 0.04 -0.02 0.10 -0.04 1.64 1.72 1jeoA1 LEU 140 HG 0.07 -0.09 -0.32 -0.04 1.64 1.26 1jeoA1 LEU 140 HD13 0.04 0.01 -0.02 -0.04 0.93 0.92 1jeoA1 LEU 140 HD23 0.04 0.04 -0.01 -0.04 0.89 0.92 1jeoA1 PRO 141 HA 0.00 0.20 0.59 -0.51 4.44 4.72 1jeoA1 PRO 141 HB2 0.02 -0.04 -0.07 -0.04 2.28 2.15 1jeoA1 PRO 141 HB3 -0.01 0.08 0.11 -0.04 2.02 2.17 1jeoA1 PRO 141 HG2 0.04 0.03 -0.01 -0.04 2.03 2.04 1jeoA1 PRO 141 HG3 0.02 0.27 -0.02 -0.04 2.03 2.25 1jeoA1 PRO 141 HD2 0.04 0.03 0.03 -0.04 3.68 3.73 1jeoA1 PRO 141 HD3 0.06 0.24 -0.41 -0.04 3.65 3.51 1jeoA1 MET 142 H 0.01 0.16 0.17 -0.55 8.47 8.26 1jeoA1 MET 142 HA 0.01 0.08 0.39 -0.75 4.52 4.25 1jeoA1 MET 142 HB2 0.03 -0.01 0.27 -0.04 2.15 2.41 1jeoA1 MET 142 HB3 0.02 -0.02 0.23 -0.04 2.03 2.23 1jeoA1 MET 142 HG2 0.02 -0.01 -0.23 -0.04 2.63 2.37 1jeoA1 MET 142 HG3 0.02 0.02 0.00 -0.04 2.56 2.57 1jeoA1 MET 142 HE3 0.01 -0.00 0.05 -0.04 2.10 2.12 1jeoA1 GLY 143 H 0.05 0.12 0.21 -0.55 8.43 8.26 1jeoA1 GLY 143 HA2 0.10 0.25 0.64 -0.51 4.01 4.48 1jeoA1 GLY 143 HA3 0.13 -0.04 0.38 -0.51 4.01 3.96 1jeoA1 THR 144 H 0.06 0.55 -0.23 -0.55 8.28 8.11 1jeoA1 THR 144 HA 0.05 -0.02 0.32 -0.75 4.39 3.99 1jeoA1 THR 144 HB 0.04 0.02 -0.08 -0.04 4.32 4.26 1jeoA1 THR 144 HG23 0.04 0.00 -0.09 -0.04 1.22 1.13 1jeoA1 THR 145 H 0.06 0.23 -0.19 -0.55 8.28 7.83 1jeoA1 THR 145 HA 0.03 0.07 0.40 -0.75 4.39 4.13 1jeoA1 THR 145 HB 0.04 0.01 0.01 -0.04 4.32 4.34 1jeoA1 THR 145 HG23 0.03 0.04 0.03 -0.04 1.22 1.28 1jeoA1 PHE 146 H 0.19 0.13 -0.30 -0.55 8.34 7.80 1jeoA1 PHE 146 HA -0.00 0.13 0.44 -0.75 4.62 4.44 1jeoA1 PHE 146 HB2 -0.00 0.09 0.07 -0.04 3.15 3.27 1jeoA1 PHE 146 HB3 0.00 -0.01 0.15 -0.04 3.06 3.16 1jeoA1 PHE 146 HD2 -0.01 0.02 -0.01 -0.04 7.28 7.24 1jeoA1 PHE 146 HE2 -0.01 -0.02 -0.18 -0.04 7.38 7.13 1jeoA1 PHE 146 HZ -0.00 0.17 -0.22 -0.04 7.32 7.22 1jeoA1 GLU 147 H 0.04 0.59 -0.04 -0.55 8.60 8.65 1jeoA1 GLU 147 HA -0.36 0.02 0.38 -0.75 4.29 3.58 1jeoA1 GLU 147 HB2 0.00 0.15 0.08 -0.04 2.09 2.28 1jeoA1 GLU 147 HB3 -0.03 0.02 -0.04 -0.04 1.99 1.90 1jeoA1 GLU 147 HG2 0.03 -0.06 -0.27 -0.04 2.34 1.99 1jeoA1 GLU 147 HG3 0.11 -0.02 -0.04 -0.04 2.34 2.35 1jeoA1 GLU 148 H -0.04 0.37 -0.25 -0.55 8.60 8.13 1jeoA1 GLU 148 HA -0.04 0.04 0.35 -0.75 4.29 3.89 1jeoA1 GLU 148 HB2 -0.01 0.11 0.15 -0.04 2.09 2.30 1jeoA1 GLU 148 HB3 -0.01 -0.01 0.00 -0.04 1.99 1.94 1jeoA1 GLU 148 HG2 0.00 -0.03 0.01 -0.04 2.34 2.28 1jeoA1 GLU 148 HG3 0.00 0.16 0.08 -0.04 2.34 2.54 1jeoA1 THR 149 H -0.07 0.50 -0.10 -0.55 8.28 8.06 1jeoA1 THR 149 HA -0.02 0.03 0.40 -0.75 4.39 4.04 1jeoA1 THR 149 HB -0.05 0.07 0.11 -0.04 4.32 4.41 1jeoA1 THR 149 HG23 0.01 -0.00 -0.07 -0.04 1.22 1.12 1jeoA1 ALA 150 H -0.32 0.62 -0.16 -0.55 8.40 7.99 1jeoA1 ALA 150 HA -0.11 0.04 0.40 -0.75 4.34 3.92 1jeoA1 ALA 150 HB3 -0.61 0.01 0.05 -0.04 1.41 0.81 1jeoA1 LEU 151 H -0.12 0.45 -0.24 -0.55 8.37 7.92 1jeoA1 LEU 151 HA -0.05 0.03 0.35 -0.75 4.35 3.92 1jeoA1 LEU 151 HB2 -0.04 0.00 0.13 -0.04 1.64 1.69 1jeoA1 LEU 151 HB3 -0.03 0.14 0.17 -0.04 1.64 1.87 1jeoA1 LEU 151 HG -0.00 0.01 -0.20 -0.04 1.64 1.40 1jeoA1 LEU 151 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1jeoA1 LEU 151 HD23 -0.00 -0.01 -0.02 -0.04 0.89 0.82 1jeoA1 ILE 152 H -0.02 0.41 -0.17 -0.55 8.25 7.91 1jeoA1 ILE 152 HA -0.00 0.02 0.37 -0.75 4.18 3.81 1jeoA1 ILE 152 HB 0.02 0.09 0.17 -0.04 1.89 2.13 1jeoA1 ILE 152 HG12 0.01 -0.03 0.02 -0.04 1.49 1.44 1jeoA1 ILE 152 HG13 -0.00 0.04 0.07 -0.04 1.21 1.27 1jeoA1 ILE 152 HG23 0.04 -0.01 -0.04 -0.04 0.93 0.88 1jeoA1 ILE 152 HD13 0.01 -0.02 -0.04 -0.04 0.88 0.79 1jeoA1 PHE 153 H 0.08 0.59 -0.14 -0.55 8.34 8.32 1jeoA1 PHE 153 HA -0.13 0.01 0.33 -0.75 4.62 4.08 1jeoA1 PHE 153 HB2 -0.15 0.02 0.09 -0.04 3.15 3.07 1jeoA1 PHE 153 HB3 -0.19 0.08 0.18 -0.04 3.06 3.08 1jeoA1 PHE 153 HD2 -0.39 0.00 -0.03 -0.04 7.28 6.82 1jeoA1 PHE 153 HE2 -0.88 0.00 -0.06 -0.04 7.38 6.40 1jeoA1 PHE 153 HZ -0.35 0.01 -0.09 -0.04 7.32 6.85 1jeoA1 LEU 154 H -0.12 0.65 -0.11 -0.55 8.37 8.25 1jeoA1 LEU 154 HA -0.68 0.02 0.44 -0.75 4.35 3.38 1jeoA1 LEU 154 HB2 -0.19 0.11 0.12 -0.04 1.64 1.64 1jeoA1 LEU 154 HB3 -0.56 -0.06 0.04 -0.04 1.64 1.02 1jeoA1 LEU 154 HG -0.18 0.09 0.05 -0.04 1.64 1.56 1jeoA1 LEU 154 HD13 -0.20 -0.03 -0.12 -0.04 0.93 0.54 1jeoA1 LEU 154 HD23 -1.15 -0.01 -0.04 -0.04 0.89 -0.35 1jeoA1 ASP 155 H -0.09 0.47 -0.28 -0.55 8.40 7.96 1jeoA1 ASP 155 HA 0.03 0.05 0.51 -0.75 4.63 4.47 1jeoA1 ASP 155 HB2 -0.01 0.13 0.14 -0.04 2.71 2.93 1jeoA1 ASP 155 HB3 0.01 -0.06 0.04 -0.04 2.70 2.65 1jeoA1 LEU 156 H -0.13 0.44 -0.19 -0.55 8.37 7.94 1jeoA1 LEU 156 HA 0.00 0.01 0.48 -0.75 4.35 4.09 1jeoA1 LEU 156 HB2 -0.16 0.18 0.17 -0.04 1.64 1.80 1jeoA1 LEU 156 HB3 0.06 -0.05 0.05 -0.04 1.64 1.67 1jeoA1 LEU 156 HG 0.02 0.25 0.02 -0.04 1.64 1.90 1jeoA1 LEU 156 HD13 0.20 -0.02 -0.05 -0.04 0.93 1.01 1jeoA1 LEU 156 HD23 0.08 -0.02 -0.03 -0.04 0.89 0.88 1jeoA1 VAL 157 H -0.33 0.35 -0.25 -0.55 8.24 7.45 1jeoA1 VAL 157 HA -0.21 0.05 0.41 -0.75 4.13 3.62 1jeoA1 VAL 157 HB -0.28 0.16 0.14 -0.04 2.12 2.09 1jeoA1 VAL 157 HG13 -0.05 -0.00 -0.12 -0.04 0.97 0.76 1jeoA1 VAL 157 HG23 -0.93 0.07 -0.01 -0.04 0.95 0.03 1jeoA1 ILE 158 H 0.01 0.36 -0.23 -0.55 8.25 7.84 1jeoA1 ILE 158 HA 0.08 0.05 0.32 -0.75 4.18 3.87 1jeoA1 ILE 158 HB 0.06 0.13 0.17 -0.04 1.89 2.21 1jeoA1 ILE 158 HG12 0.28 0.26 0.12 -0.04 1.49 2.11 1jeoA1 ILE 158 HG13 0.15 -0.05 0.01 -0.04 1.21 1.27 1jeoA1 ILE 158 HG23 0.07 -0.01 -0.12 -0.04 0.93 0.83 1jeoA1 ILE 158 HD13 -0.03 0.01 -0.13 -0.04 0.88 0.69 1jeoA1 ALA 159 H 0.01 0.41 -0.29 -0.55 8.40 7.98 1jeoA1 ALA 159 HA 0.04 -0.00 0.32 -0.75 4.34 3.94 1jeoA1 ALA 159 HB3 0.04 0.05 0.11 -0.04 1.41 1.56 1jeoA1 GLU 160 H 0.02 0.47 -0.27 -0.55 8.60 8.26 1jeoA1 GLU 160 HA 0.06 -0.00 0.43 -0.75 4.29 4.02 1jeoA1 GLU 160 HB2 -0.01 0.12 0.15 -0.04 2.09 2.30 1jeoA1 GLU 160 HB3 0.03 -0.05 0.04 -0.04 1.99 1.97 1jeoA1 GLU 160 HG2 0.07 0.20 0.08 -0.04 2.34 2.65 1jeoA1 GLU 160 HG3 -0.00 -0.03 -0.00 -0.04 2.34 2.26 1jeoA1 ILE 161 H 0.04 0.48 -0.20 -0.55 8.25 8.02 1jeoA1 ILE 161 HA 0.07 0.03 0.46 -0.75 4.18 3.99 1jeoA1 ILE 161 HB 0.09 0.08 0.13 -0.04 1.89 2.15 1jeoA1 ILE 161 HG12 0.03 -0.03 0.00 -0.04 1.49 1.45 1jeoA1 ILE 161 HG13 0.02 0.17 0.02 -0.04 1.21 1.38 1jeoA1 ILE 161 HG23 0.24 -0.00 -0.09 -0.04 0.93 1.04 1jeoA1 ILE 161 HD13 -0.06 -0.02 -0.12 -0.04 0.88 0.64 1jeoA1 MET 162 H 0.06 0.52 -0.14 -0.55 8.47 8.36 1jeoA1 MET 162 HA 0.05 0.01 0.37 -0.75 4.52 4.20 1jeoA1 MET 162 HB2 0.04 0.12 0.12 -0.04 2.15 2.40 1jeoA1 MET 162 HB3 0.03 0.08 0.01 -0.04 2.03 2.11 1jeoA1 MET 162 HG2 0.05 -0.03 -0.05 -0.04 2.63 2.55 1jeoA1 MET 162 HG3 0.06 0.21 0.01 -0.04 2.56 2.79 1jeoA1 MET 162 HE3 0.04 0.02 -0.19 -0.04 2.10 1.93 1jeoA1 LYS 163 H 0.04 0.35 -0.23 -0.55 8.42 8.03 1jeoA1 LYS 163 HA 0.03 0.03 0.45 -0.75 4.32 4.08 1jeoA1 LYS 163 HB2 0.05 0.13 0.17 -0.04 1.87 2.17 1jeoA1 LYS 163 HB3 0.04 -0.05 -0.01 -0.04 1.79 1.74 1jeoA1 LYS 163 HG2 0.03 -0.07 0.03 -0.04 1.46 1.42 1jeoA1 LYS 163 HG3 0.04 0.23 0.08 -0.04 1.46 1.77 1jeoA1 LYS 163 HD2 0.07 0.00 -0.04 -0.04 1.69 1.68 1jeoA1 LYS 163 HD3 0.06 -0.03 -0.01 -0.04 1.68 1.65 1jeoA1 LYS 163 HE2 0.03 -0.04 -0.02 -0.04 2.99 2.92 1jeoA1 LYS 163 HE3 0.04 0.01 -0.07 -0.04 2.99 2.93 1jeoA1 ARG 164 H 0.05 0.44 -0.12 -0.55 8.46 8.28 1jeoA1 ARG 164 HA 0.04 0.04 0.53 -0.75 4.34 4.19 1jeoA1 ARG 164 HB2 0.05 0.10 0.13 -0.04 1.90 2.15 1jeoA1 ARG 164 HB3 0.05 -0.04 0.05 -0.04 1.80 1.81 1jeoA1 ARG 164 HG2 0.04 -0.07 0.03 -0.04 1.67 1.64 1jeoA1 ARG 164 HG3 0.05 0.08 0.10 -0.04 1.67 1.85 1jeoA1 ARG 164 HD2 0.04 0.03 -0.04 -0.04 3.22 3.22 1jeoA1 ARG 164 HD3 0.04 -0.04 -0.01 -0.04 3.22 3.17 1jeoA1 LEU 165 H 0.04 0.35 -0.22 -0.55 8.37 8.00 1jeoA1 LEU 165 HA 0.02 0.16 0.83 -0.75 4.35 4.61 1jeoA1 LEU 165 HB2 0.04 0.05 0.06 -0.04 1.64 1.74 1jeoA1 LEU 165 HB3 0.01 -0.03 0.13 -0.04 1.64 1.71 1jeoA1 LEU 165 HG 0.09 0.02 -0.03 -0.04 1.64 1.68 1jeoA1 LEU 165 HD13 0.11 -0.01 -0.02 -0.04 0.93 0.97 1jeoA1 LEU 165 HD23 0.05 0.01 -0.08 -0.04 0.89 0.83 1jeoA1 ASN 166 H 0.02 0.19 -0.41 -0.55 8.53 7.79 1jeoA1 ASN 166 HA 0.01 0.07 0.33 -0.75 4.76 4.42 1jeoA1 ASN 166 HB2 0.01 0.10 -0.12 -0.04 2.88 2.83 1jeoA1 ASN 166 HB3 0.01 -0.10 0.20 -0.04 2.79 2.85 1jeoA1 ASN 166 HD21 0.02 -0.04 -0.05 -0.04 7.03 6.92 1jeoA1 ASN 166 HD22 0.01 0.03 -0.26 -0.04 7.74 7.48 1jeoA1 LEU 167 H 0.02 0.47 0.06 -0.55 8.37 8.37 1jeoA1 LEU 167 HA -0.00 0.09 0.77 -0.75 4.35 4.45 1jeoA1 LEU 167 HB2 0.02 -0.08 0.08 -0.04 1.64 1.62 1jeoA1 LEU 167 HB3 0.00 -0.02 0.08 -0.04 1.64 1.66 1jeoA1 LEU 167 HG 0.01 -0.02 -0.18 -0.04 1.64 1.41 1jeoA1 LEU 167 HD13 -0.00 0.00 -0.04 -0.04 0.93 0.85 1jeoA1 LEU 167 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 1jeoA1 ASP 168 H -0.00 0.10 0.18 -0.55 8.40 8.13 1jeoA1 ASP 168 HA 0.00 0.26 0.82 -0.75 4.63 4.96 1jeoA1 ASP 168 HB2 -0.01 -0.06 0.10 -0.04 2.71 2.70 1jeoA1 ASP 168 HB3 -0.01 -0.15 0.20 -0.04 2.70 2.71 1jeoA1 GLU 169 H -0.01 0.19 0.17 -0.55 8.60 8.41 1jeoA1 GLU 169 HA -0.01 0.15 0.44 -0.75 4.29 4.12 1jeoA1 GLU 169 HB2 -0.01 0.05 0.13 -0.04 2.09 2.22 1jeoA1 GLU 169 HB3 -0.02 0.00 0.10 -0.04 1.99 2.04 1jeoA1 GLU 169 HG2 -0.04 -0.02 -0.02 -0.04 2.34 2.23 1jeoA1 GLU 169 HG3 -0.02 0.03 0.08 -0.04 2.34 2.39 1jeoA1 SER 170 H -0.01 0.06 -0.20 -0.55 8.46 7.75 1jeoA1 SER 170 HA -0.03 0.07 0.36 -0.75 4.49 4.14 1jeoA1 SER 170 HB2 -0.02 0.07 0.05 -0.04 3.95 4.01 1jeoA1 SER 170 HB3 -0.02 -0.01 0.08 -0.04 3.93 3.94 1jeoA1 GLU 171 H -0.01 0.21 -0.35 -0.55 8.60 7.90 1jeoA1 GLU 171 HA -0.02 0.08 0.45 -0.75 4.29 4.04 1jeoA1 GLU 171 HB2 -0.01 0.11 0.11 -0.04 2.09 2.26 1jeoA1 GLU 171 HB3 -0.02 0.17 0.04 -0.04 1.99 2.15 1jeoA1 GLU 171 HG2 -0.02 -0.22 0.08 -0.04 2.34 2.14 1jeoA1 GLU 171 HG3 -0.02 0.05 0.09 -0.04 2.34 2.42 1jeoA1 ILE 172 H -0.02 0.12 -0.25 -0.55 8.25 7.55 1jeoA1 ILE 172 HA -0.02 0.25 0.45 -0.75 4.18 4.10 1jeoA1 ILE 172 HB -0.04 0.10 0.17 -0.04 1.89 2.08 1jeoA1 ILE 172 HG12 0.08 0.03 -0.12 -0.04 1.49 1.44 1jeoA1 ILE 172 HG13 0.02 0.01 -0.05 -0.04 1.21 1.15 1jeoA1 ILE 172 HG23 -0.18 -0.02 -0.09 -0.04 0.93 0.60 1jeoA1 ILE 172 HD13 0.04 -0.03 -0.04 -0.04 0.88 0.81 1jeoA1 ILE 173 H -0.05 0.31 -0.04 -0.55 8.25 7.92 1jeoA1 ILE 173 HA -0.09 0.01 0.30 -0.75 4.18 3.64 1jeoA1 ILE 173 HB -0.04 0.07 0.05 -0.04 1.89 1.92 1jeoA1 ILE 173 HG12 -0.06 0.27 0.10 -0.04 1.49 1.76 1jeoA1 ILE 173 HG13 -0.05 -0.07 -0.04 -0.04 1.21 1.01 1jeoA1 ILE 173 HG23 -0.07 -0.01 -0.02 -0.04 0.93 0.80 1jeoA1 ILE 173 HD13 -0.10 -0.02 -0.02 -0.04 0.88 0.69 1jeoA1 LYS 174 H -0.02 0.31 -0.35 -0.55 8.42 7.80 1jeoA1 LYS 174 HA -0.01 -0.02 0.39 -0.75 4.32 3.93 1jeoA1 LYS 174 HB2 -0.02 -0.02 0.14 -0.04 1.87 1.93 1jeoA1 LYS 174 HB3 -0.01 0.20 0.14 -0.04 1.79 2.08 1jeoA1 LYS 174 HG2 -0.02 -0.04 0.01 -0.04 1.46 1.37 1jeoA1 LYS 174 HG3 -0.01 0.05 -0.12 -0.04 1.46 1.34 1jeoA1 LYS 174 HD2 -0.01 0.02 0.10 -0.04 1.69 1.76 1jeoA1 LYS 174 HD3 -0.01 -0.06 0.04 -0.04 1.68 1.60 1jeoA1 LYS 174 HE2 -0.01 -0.02 0.01 -0.04 2.99 2.93 1jeoA1 LYS 174 HE3 -0.01 0.03 0.01 -0.04 2.99 2.98 1jeoA1 ARG 175 H -0.00 0.29 -0.25 -0.55 8.46 7.95 1jeoA1 ARG 175 HA 0.02 0.14 0.83 -0.75 4.34 4.57 1jeoA1 ARG 175 HB2 0.06 0.16 0.16 -0.04 1.90 2.24 1jeoA1 ARG 175 HB3 0.06 -0.07 0.09 -0.04 1.80 1.84 1jeoA1 ARG 175 HG2 -0.00 -0.06 -0.03 -0.04 1.67 1.53 1jeoA1 ARG 175 HG3 -0.00 -0.07 -0.11 -0.04 1.67 1.45 1jeoA1 ARG 175 HD2 0.00 0.20 -0.06 -0.04 3.22 3.32 1jeoA1 ARG 175 HD3 -0.02 0.01 0.03 -0.04 3.22 3.20 1jeoA1 HIS 176 H 0.04 0.24 -0.20 -0.55 8.41 7.95 1jeoA1 HIS 176 HA -0.02 0.03 0.29 -0.75 4.63 4.18 1jeoA1 HIS 176 HB2 -0.29 0.19 0.03 -0.04 3.26 3.15 1jeoA1 HIS 176 HB3 -0.11 0.05 0.09 -0.04 3.20 3.19 1jeoA1 HIS 176 HD2 -0.42 -0.01 -0.05 -0.04 6.97 6.44 1jeoA1 HIS 176 HE1 -0.00 -0.07 -0.00 -0.04 7.75 7.63 1jeoA1 ASN 178 HA 0.06 -0.10 0.06 -0.75 4.76 4.03 1jeoA1 ASN 178 HB2 0.02 -0.07 0.14 -0.04 2.88 2.92 1jeoA1 ASN 178 HB3 0.04 0.13 0.01 -0.04 2.79 2.93 1jeoA1 ASN 178 HD21 0.01 -0.02 0.01 -0.04 7.03 6.99 1jeoA1 ASN 178 HD22 0.01 -0.02 0.04 -0.04 7.74 7.73 1jeoA1 LEU 179 H 0.03 0.17 0.17 -0.55 8.37 8.20 1jeoA1 LEU 179 HA 0.02 0.24 0.97 -0.75 4.35 4.82 1jeoA1 LEU 179 HB2 0.02 -0.01 0.08 -0.04 1.64 1.68 1jeoA1 LEU 179 HB3 0.01 -0.03 0.09 -0.04 1.64 1.67 1jeoA1 LEU 179 HG 0.02 0.07 -0.12 -0.04 1.64 1.56 1jeoA1 LEU 179 HD13 0.01 -0.01 -0.01 -0.04 0.93 0.88 1jeoA1 LEU 179 HD23 0.01 0.03 -0.02 -0.04 0.89 0.86 1jeoA1 LEU 180 H 0.03 0.09 -0.04 -0.55 8.37 7.90 1jeoA1 LEU 180 HA 0.01 0.26 0.70 -0.75 4.35 4.57 1jeoA1 LEU 180 HB2 0.03 0.02 0.07 -0.04 1.64 1.72 1jeoA1 LEU 180 HB3 0.01 0.00 0.05 -0.04 1.64 1.66 1jeoA1 LEU 180 HG 0.01 -0.03 -0.10 -0.04 1.64 1.47 1jeoA1 LEU 180 HD13 0.00 0.00 -0.01 -0.04 0.93 0.89 1jeoA1 LEU 180 HD23 0.01 0.03 -0.08 -0.04 0.89 0.81