============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 19 rings ring int. center anis. iso. PHE 5 1.000 32.575 64.904 3.956 -99.200 -91.000 PHE 20 1.000 36.776 61.283 -9.808 -99.200 -91.000 TYR 21 0.840 32.813 65.071 -5.160 -99.200 -91.000 PHE 23 1.000 43.527 66.770 -4.412 -99.200 -91.000 TYR 24 0.840 34.639 70.489 -8.802 -99.200 -91.000 TYR 27 0.840 35.391 78.848 -0.488 -99.200 -91.000 TRP 30 1.040 44.832 72.241 3.932 -99.200 -91.000 TRP6 30 1.020 43.510 71.443 5.768 -99.200 -91.000 PHE 45 1.000 30.695 79.644 1.601 -99.200 -91.000 HIS 47 0.900 31.955 69.349 5.453 -99.200 -91.000 TYR 51 0.840 33.538 69.435 9.325 -99.200 -91.000 TYR 64 0.840 30.603 60.976 11.735 -99.200 -91.000 TYR 66 0.840 28.420 56.639 8.618 -99.200 -91.000 TYR 72 0.840 16.285 58.342 2.796 -99.200 -91.000 PHE 96 1.000 30.594 66.963 -1.949 -99.200 -91.000 TYR 103 0.840 32.870 66.653 -10.450 -99.200 -91.000 TYR 107 0.840 34.687 75.086 -12.323 -99.200 -91.000 PHE 109 1.000 44.300 67.320 -9.095 -99.200 -91.000 TYR 110 0.840 39.485 77.411 -10.528 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bjjE1 ASN 1 HA 0.03 0.22 -0.04 -0.75 4.76 4.21 1bjjE1 ASN 1 HB2 -0.11 0.14 -0.30 -0.04 2.88 2.57 1bjjE1 ASN 1 HB3 -0.17 -0.21 0.04 -0.04 2.79 2.41 1bjjE1 ASN 1 HD21 -0.00 -0.09 0.09 -0.04 7.03 6.99 1bjjE1 ASN 1 HD22 -0.01 0.60 0.13 -0.04 7.74 8.41 1bjjE1 LEU 2 H 0.10 0.63 0.27 -0.55 8.37 8.82 1bjjE1 LEU 2 HA 0.31 0.06 0.39 -0.75 4.35 4.35 1bjjE1 LEU 2 HB2 0.10 0.00 0.12 -0.04 1.64 1.83 1bjjE1 LEU 2 HB3 0.14 -0.03 0.06 -0.04 1.64 1.77 1bjjE1 LEU 2 HG 0.20 0.11 0.21 -0.04 1.64 2.11 1bjjE1 LEU 2 HD13 0.17 -0.01 0.01 -0.04 0.93 1.06 1bjjE1 LEU 2 HD23 0.43 0.00 0.01 -0.04 0.89 1.29 1bjjE1 LEU 3 H 0.04 0.16 -0.32 -0.55 8.37 7.71 1bjjE1 LEU 3 HA 0.04 0.08 0.50 -0.75 4.35 4.21 1bjjE1 LEU 3 HB2 0.01 0.02 0.07 -0.04 1.64 1.70 1bjjE1 LEU 3 HB3 0.02 0.05 -0.07 -0.04 1.64 1.60 1bjjE1 LEU 3 HG 0.02 0.02 0.02 -0.04 1.64 1.65 1bjjE1 LEU 3 HD13 0.02 -0.01 -0.01 -0.04 0.93 0.89 1bjjE1 LEU 3 HD23 0.01 0.01 -0.00 -0.04 0.89 0.87 1bjjE1 GLN 4 H 0.01 0.41 -0.18 -0.55 8.47 8.17 1bjjE1 GLN 4 HA 0.11 0.06 0.55 -0.75 4.36 4.33 1bjjE1 GLN 4 HB2 -0.22 0.24 0.08 -0.04 2.15 2.21 1bjjE1 GLN 4 HB3 -0.06 -0.03 0.00 -0.04 2.02 1.89 1bjjE1 GLN 4 HG2 0.04 -0.02 -0.00 -0.04 2.40 2.37 1bjjE1 GLN 4 HG3 -0.11 -0.09 0.03 -0.04 2.39 2.18 1bjjE1 GLN 4 HE21 -0.19 0.48 0.15 -0.04 6.97 7.37 1bjjE1 GLN 4 HE22 0.13 -0.07 0.04 -0.04 7.69 7.74 1bjjE1 PHE 5 H 0.24 0.46 -0.09 -0.55 8.34 8.40 1bjjE1 PHE 5 HA 0.02 0.04 0.36 -0.75 4.62 4.28 1bjjE1 PHE 5 HB2 0.16 0.10 0.04 -0.04 3.15 3.40 1bjjE1 PHE 5 HB3 0.08 0.10 0.12 -0.04 3.06 3.31 1bjjE1 PHE 5 HD2 0.02 -0.03 0.03 -0.04 7.28 7.26 1bjjE1 PHE 5 HE2 -0.29 0.01 -0.04 -0.04 7.38 7.03 1bjjE1 PHE 5 HZ -0.48 0.00 -0.09 -0.04 7.32 6.71 1bjjE1 ASN 6 H 0.06 0.48 -0.29 -0.55 8.53 8.25 1bjjE1 ASN 6 HA -0.20 -0.02 0.36 -0.75 4.76 4.15 1bjjE1 ASN 6 HB2 0.01 0.15 0.17 -0.04 2.88 3.18 1bjjE1 ASN 6 HB3 -0.01 -0.03 -0.03 -0.04 2.79 2.68 1bjjE1 ASN 6 HD21 -0.02 -0.02 -0.02 -0.04 7.03 6.92 1bjjE1 ASN 6 HD22 -0.00 0.02 0.01 -0.04 7.74 7.73 1bjjE1 LYS 7 H 0.06 0.34 -0.34 -0.55 8.42 7.93 1bjjE1 LYS 7 HA 0.05 -0.01 0.39 -0.75 4.32 3.99 1bjjE1 LYS 7 HB2 0.12 0.08 0.19 -0.04 1.87 2.21 1bjjE1 LYS 7 HB3 0.21 0.15 0.11 -0.04 1.79 2.21 1bjjE1 LYS 7 HG2 0.18 -0.02 -0.09 -0.04 1.46 1.50 1bjjE1 LYS 7 HG3 0.09 -0.04 0.05 -0.04 1.46 1.51 1bjjE1 LYS 7 HD2 0.13 0.02 0.02 -0.04 1.69 1.81 1bjjE1 LYS 7 HD3 0.08 -0.02 -0.01 -0.04 1.68 1.69 1bjjE1 LYS 7 HE2 0.04 -0.01 -0.00 -0.04 2.99 2.98 1bjjE1 LYS 7 HE3 0.05 -0.01 0.02 -0.04 2.99 3.00 1bjjE1 MET 8 H 0.09 0.55 -0.16 -0.55 8.47 8.40 1bjjE1 MET 8 HA 0.10 -0.02 0.36 -0.75 4.52 4.20 1bjjE1 MET 8 HB2 0.19 0.19 0.13 -0.04 2.15 2.61 1bjjE1 MET 8 HB3 0.09 -0.04 -0.05 -0.04 2.03 1.99 1bjjE1 MET 8 HG2 0.00 -0.06 -0.05 -0.04 2.63 2.48 1bjjE1 MET 8 HG3 -0.13 0.09 -0.04 -0.04 2.56 2.44 1bjjE1 MET 8 HE3 -0.38 0.00 -0.14 -0.04 2.10 1.54 1bjjE1 ILE 9 H -0.05 0.51 -0.24 -0.55 8.25 7.93 1bjjE1 ILE 9 HA -0.04 0.02 0.40 -0.75 4.18 3.81 1bjjE1 ILE 9 HB -0.19 0.12 0.19 -0.04 1.89 1.97 1bjjE1 ILE 9 HG12 -0.13 -0.02 -0.04 -0.04 1.49 1.25 1bjjE1 ILE 9 HG13 -0.30 0.05 -0.01 -0.04 1.21 0.90 1bjjE1 ILE 9 HG23 -0.26 0.02 -0.29 -0.04 0.93 0.37 1bjjE1 ILE 9 HD13 -0.77 -0.03 -0.13 -0.04 0.88 -0.09 1bjjE1 LYS 10 H -0.02 0.51 -0.05 -0.55 8.42 8.30 1bjjE1 LYS 10 HA -0.02 0.33 0.34 -0.75 4.32 4.22 1bjjE1 LYS 10 HB2 0.01 0.02 0.14 -0.04 1.87 1.99 1bjjE1 LYS 10 HB3 0.02 0.02 0.02 -0.04 1.79 1.81 1bjjE1 LYS 10 HG2 0.02 -0.08 -0.16 -0.04 1.46 1.19 1bjjE1 LYS 10 HG3 0.02 -0.06 -0.08 -0.04 1.46 1.30 1bjjE1 LYS 10 HD2 -0.00 -0.01 -0.20 -0.04 1.69 1.44 1bjjE1 LYS 10 HD3 -0.01 -0.01 -0.42 -0.04 1.68 1.20 1bjjE1 LYS 10 HE2 0.01 -0.07 -0.09 -0.04 2.99 2.80 1bjjE1 LYS 10 HE3 -0.00 0.01 -0.06 -0.04 2.99 2.90 1bjjE1 GLU 12 H 0.02 0.64 -0.10 -0.55 8.60 8.62 1bjjE1 GLU 12 HA 0.01 0.00 0.36 -0.75 4.29 3.91 1bjjE1 GLU 12 HB2 0.06 0.03 0.08 -0.04 2.09 2.22 1bjjE1 GLU 12 HB3 0.05 0.04 0.12 -0.04 1.99 2.16 1bjjE1 GLU 12 HG2 0.06 -0.09 -0.09 -0.04 2.34 2.18 1bjjE1 GLU 12 HG3 0.02 0.04 -0.19 -0.04 2.34 2.17 1bjjE1 GLU 13 H 0.00 0.76 -0.05 -0.55 8.60 8.77 1bjjE1 GLU 13 HA -0.02 0.03 0.50 -0.75 4.29 4.04 1bjjE1 GLU 13 HB2 0.00 0.04 0.07 -0.04 2.09 2.16 1bjjE1 GLU 13 HB3 -0.00 0.07 0.05 -0.04 1.99 2.06 1bjjE1 GLU 13 HG2 -0.02 -0.13 -0.69 -0.04 2.34 1.45 1bjjE1 GLU 13 HG3 -0.02 -0.03 0.01 -0.04 2.34 2.26 1bjjE1 THR 14 H -0.04 0.58 -0.05 -0.55 8.28 8.23 1bjjE1 THR 14 HA -0.04 0.21 1.02 -0.75 4.39 4.83 1bjjE1 THR 14 HB -0.04 -0.03 0.05 -0.04 4.32 4.26 1bjjE1 THR 14 HG23 -0.11 0.02 -0.09 -0.04 1.22 1.00 1bjjE1 GLY 15 H -0.04 0.63 0.00 -0.55 8.43 8.48 1bjjE1 GLY 15 HA2 -0.03 0.06 0.38 -0.51 4.01 3.90 1bjjE1 GLY 15 HA3 -0.06 0.03 0.50 -0.51 4.01 3.97 1bjjE1 LYS 16 H -0.07 0.04 -0.67 -0.55 8.42 7.16 1bjjE1 LYS 16 HA -0.17 0.14 0.70 -0.75 4.32 4.24 1bjjE1 LYS 16 HB2 -0.05 0.01 -0.14 -0.04 1.87 1.65 1bjjE1 LYS 16 HB3 -0.14 -0.01 -0.20 -0.04 1.79 1.40 1bjjE1 LYS 16 HG2 -1.38 -0.06 -0.03 -0.04 1.46 -0.05 1bjjE1 LYS 16 HG3 -0.47 0.07 -0.15 -0.04 1.46 0.87 1bjjE1 LYS 16 HD2 -0.41 0.10 -0.05 -0.04 1.69 1.29 1bjjE1 LYS 16 HD3 -0.43 -0.03 -0.10 -0.04 1.68 1.07 1bjjE1 LYS 16 HE2 -1.36 -0.05 -0.04 -0.04 2.99 1.50 1bjjE1 LYS 16 HE3 -0.71 0.02 -0.03 -0.04 2.99 2.23 1bjjE1 ASN 17 H 0.19 0.15 0.05 -0.55 8.53 8.37 1bjjE1 ASN 17 HA 0.06 0.12 0.64 -0.75 4.76 4.82 1bjjE1 ASN 17 HB2 0.20 0.04 0.11 -0.04 2.88 3.20 1bjjE1 ASN 17 HB3 0.10 -0.03 0.01 -0.04 2.79 2.83 1bjjE1 ASN 17 HD21 0.06 0.01 -0.01 -0.04 7.03 7.04 1bjjE1 ASN 17 HD22 0.10 0.02 0.03 -0.04 7.74 7.85 1bjjE1 ALA 18 H 0.01 0.20 0.06 -0.55 8.40 8.12 1bjjE1 ALA 18 HA 0.06 0.07 0.17 -0.75 4.34 3.88 1bjjE1 ALA 18 HB3 -0.10 0.02 0.02 -0.04 1.41 1.30 1bjjE1 ILE 19 H 0.04 0.11 -0.32 -0.55 8.25 7.53 1bjjE1 ILE 19 HA 0.02 0.06 0.78 -0.75 4.18 4.28 1bjjE1 ILE 19 HB 0.04 -0.01 0.06 -0.04 1.89 1.94 1bjjE1 ILE 19 HG12 -0.02 0.05 -0.03 -0.04 1.49 1.45 1bjjE1 ILE 19 HG13 -0.06 -0.07 -0.25 -0.04 1.21 0.80 1bjjE1 ILE 19 HG23 0.15 0.02 -0.14 -0.04 0.93 0.91 1bjjE1 ILE 19 HD13 0.01 0.01 -0.04 -0.04 0.88 0.82 1bjjE1 PRO 20 HA 0.20 0.01 0.46 -0.51 4.44 4.59 1bjjE1 PRO 20 HB2 0.14 0.04 -0.00 -0.04 2.28 2.42 1bjjE1 PRO 20 HB3 0.26 0.04 0.06 -0.04 2.02 2.33 1bjjE1 PRO 20 HG2 -0.47 0.06 -0.01 -0.04 2.03 1.56 1bjjE1 PRO 20 HG3 -0.10 0.06 0.04 -0.04 2.03 1.99 1bjjE1 PRO 20 HD2 -0.68 0.03 0.24 -0.04 3.68 3.23 1bjjE1 PRO 20 HD3 -0.12 0.16 0.32 -0.04 3.65 3.96 1bjjE1 PHE 21 H -0.32 0.24 -0.14 -0.55 8.34 7.58 1bjjE1 PHE 21 HA -0.02 -0.01 0.27 -0.75 4.62 4.11 1bjjE1 PHE 21 HB2 -0.13 0.23 -0.12 -0.04 3.15 3.09 1bjjE1 PHE 21 HB3 -0.59 -0.01 -0.08 -0.04 3.06 2.33 1bjjE1 PHE 21 HD2 -0.04 0.04 -0.00 -0.04 7.28 7.24 1bjjE1 PHE 21 HE2 0.01 0.00 0.02 -0.04 7.38 7.38 1bjjE1 PHE 21 HZ 0.01 0.01 0.01 -0.04 7.32 7.31 1bjjE1 TYR 22 H 0.05 0.75 -0.27 -0.55 8.29 8.27 1bjjE1 TYR 22 HA -0.09 0.14 0.91 -0.75 4.56 4.76 1bjjE1 TYR 22 HB2 -0.27 -0.02 -0.04 -0.04 3.06 2.68 1bjjE1 TYR 22 HB3 -0.39 -0.04 0.07 -0.04 2.98 2.58 1bjjE1 TYR 22 HD2 -0.51 -0.03 -0.24 -0.04 7.15 6.33 1bjjE1 TYR 22 HE2 -0.43 -0.03 -0.15 -0.04 6.85 6.19 1bjjE1 ALA 23 H -0.19 0.39 0.06 -0.55 8.40 8.12 1bjjE1 ALA 23 HA -0.28 0.11 0.65 -0.75 4.34 4.08 1bjjE1 ALA 23 HB3 -0.86 -0.03 0.03 -0.04 1.41 0.51 1bjjE1 PHE 24 H -0.17 0.20 -0.11 -0.55 8.34 7.71 1bjjE1 PHE 24 HA -0.03 0.36 0.80 -0.75 4.62 5.00 1bjjE1 PHE 24 HB2 -0.83 -0.16 0.27 -0.04 3.15 2.39 1bjjE1 PHE 24 HB3 -0.24 0.05 0.13 -0.04 3.06 2.97 1bjjE1 PHE 24 HD2 -0.31 0.09 0.01 -0.04 7.28 7.03 1bjjE1 PHE 24 HE2 -0.03 -0.06 0.02 -0.04 7.38 7.27 1bjjE1 PHE 24 HZ 0.01 -0.01 -0.02 -0.04 7.32 7.26 1bjjE1 TYR 25 H 0.13 0.42 -0.15 -0.55 8.29 8.14 1bjjE1 TYR 25 HA 0.02 0.21 0.99 -0.75 4.56 5.03 1bjjE1 TYR 25 HB2 -0.05 0.12 -0.09 -0.04 3.06 3.00 1bjjE1 TYR 25 HB3 0.00 -0.04 0.02 -0.04 2.98 2.92 1bjjE1 TYR 25 HD2 -0.09 -0.03 -0.22 -0.04 7.15 6.77 1bjjE1 TYR 25 HE2 -0.54 -0.05 -0.09 -0.04 6.85 6.13 1bjjE1 GLY 26 H -0.48 0.48 0.19 -0.55 8.43 8.07 1bjjE1 GLY 26 HA2 -0.55 0.07 0.37 -0.51 4.01 3.39 1bjjE1 GLY 26 HA3 -0.27 -0.22 0.43 -0.51 4.01 3.45 1bjjE1 CYS 27 H -0.07 -0.12 0.20 -0.55 8.50 7.96 1bjjE1 CYS 27 HA -0.01 0.27 0.67 -0.75 4.58 4.76 1bjjE1 CYS 27 HB2 0.05 -0.14 -0.11 -0.04 2.97 2.72 1bjjE1 CYS 27 HB3 -0.27 0.19 -0.05 -0.04 2.97 2.80 1bjjE1 TYR 28 H 0.21 -0.14 0.07 -0.55 8.29 7.89 1bjjE1 TYR 28 HA 0.08 0.34 0.95 -0.75 4.56 5.18 1bjjE1 TYR 28 HB2 0.14 -0.03 0.03 -0.04 3.06 3.16 1bjjE1 TYR 28 HB3 0.15 0.05 -0.11 -0.04 2.98 3.02 1bjjE1 TYR 28 HD2 0.08 -0.04 -0.18 -0.04 7.15 6.97 1bjjE1 TYR 28 HE2 0.04 0.04 -0.58 -0.04 6.85 6.31 1bjjE1 CYS 29 H 0.20 0.09 -0.01 -0.55 8.50 8.23 1bjjE1 CYS 29 HA 0.22 0.00 0.53 -0.75 4.58 4.58 1bjjE1 CYS 29 HB2 0.26 0.48 0.24 -0.04 2.97 3.91 1bjjE1 CYS 29 HB3 0.18 0.08 -0.02 -0.04 2.97 3.16 1bjjE1 GLY 30 H 0.16 0.18 0.25 -0.55 8.43 8.48 1bjjE1 GLY 30 HA2 0.08 -0.12 0.34 -0.51 4.01 3.80 1bjjE1 GLY 30 HA3 0.04 0.43 0.91 -0.51 4.01 4.87 1bjjE1 TRP 31 H 0.32 0.09 0.15 -0.55 7.97 7.99 1bjjE1 TRP 31 HA 0.05 -0.01 0.41 -0.75 4.62 4.31 1bjjE1 TRP 31 HB2 0.04 -0.03 0.15 -0.04 3.23 3.35 1bjjE1 TRP 31 HB3 0.05 0.00 -0.01 -0.04 3.23 3.23 1bjjE1 TRP 31 HD1 0.05 -0.00 -0.04 -0.04 7.22 7.18 1bjjE1 TRP 31 HE1 0.04 -0.01 0.01 -0.04 10.20 10.20 1bjjE1 TRP 31 HE3 0.06 0.03 -0.04 -0.04 7.59 7.60 1bjjE1 TRP 31 HZ2 0.04 -0.01 0.02 -0.04 7.44 7.45 1bjjE1 TRP 31 HZ3 0.09 -0.00 -0.01 -0.04 7.13 7.17 1bjjE1 TRP 31 HH2 0.06 -0.02 0.01 -0.04 7.19 7.20 1bjjE1 GLY 32 H -1.41 -0.02 0.17 -0.55 8.43 6.62 1bjjE1 GLY 32 HA2 -0.49 -0.02 0.35 -0.51 4.01 3.33 1bjjE1 GLY 32 HA3 -0.29 -0.05 0.38 -0.51 4.01 3.54 1bjjE1 GLY 33 H -0.17 -0.02 0.07 -0.55 8.43 7.77 1bjjE1 GLY 33 HA2 -0.37 0.41 0.52 -0.51 4.01 4.05 1bjjE1 GLY 33 HA3 -0.20 0.14 0.80 -0.51 4.01 4.24 1bjjE1 GLN 34 H -0.68 0.44 0.18 -0.55 8.47 7.86 1bjjE1 GLN 34 HA -0.00 0.06 0.55 -0.75 4.36 4.21 1bjjE1 GLN 34 HB2 -0.03 0.01 0.07 -0.04 2.15 2.15 1bjjE1 GLN 34 HB3 -0.04 0.10 0.11 -0.04 2.02 2.15 1bjjE1 GLN 34 HG2 -0.09 -0.04 -0.21 -0.04 2.40 2.01 1bjjE1 GLN 34 HG3 -0.16 -0.04 -0.06 -0.04 2.39 2.09 1bjjE1 GLN 34 HE21 -0.02 -0.00 -0.07 -0.04 6.97 6.84 1bjjE1 GLN 34 HE22 -0.04 -0.07 -0.06 -0.04 7.69 7.49 1bjjE1 GLY 35 H 0.11 0.04 0.25 -0.55 8.43 8.29 1bjjE1 GLY 35 HA2 0.04 0.22 0.14 -0.51 4.01 3.90 1bjjE1 GLY 35 HA3 0.02 0.26 0.82 -0.51 4.01 4.60 1bjjE1 LYS 36 H 0.04 0.20 0.00 -0.55 8.42 8.11 1bjjE1 LYS 36 HA -0.05 0.18 0.98 -0.75 4.32 4.68 1bjjE1 LYS 36 HB2 -0.03 0.00 -0.02 -0.04 1.87 1.79 1bjjE1 LYS 36 HB3 -0.08 0.05 -0.01 -0.04 1.79 1.70 1bjjE1 LYS 36 HG2 -0.01 -0.06 -0.51 -0.04 1.46 0.84 1bjjE1 LYS 36 HG3 -0.02 -0.03 -0.12 -0.04 1.46 1.25 1bjjE1 LYS 36 HD2 -0.06 -0.03 -0.05 -0.04 1.69 1.51 1bjjE1 LYS 36 HD3 -0.09 -0.02 -0.06 -0.04 1.68 1.47 1bjjE1 LYS 36 HE2 -0.01 0.14 -0.10 -0.04 2.99 2.97 1bjjE1 LYS 36 HE3 -0.02 -0.08 -0.05 -0.04 2.99 2.80 1bjjE1 PRO 37 HA 0.10 -0.13 0.34 -0.51 4.44 4.24 1bjjE1 PRO 37 HB2 -0.12 0.05 -0.10 -0.04 2.28 2.07 1bjjE1 PRO 37 HB3 -0.03 -0.04 -0.38 -0.04 2.02 1.53 1bjjE1 PRO 37 HG2 -0.60 0.05 0.02 -0.04 2.03 1.46 1bjjE1 PRO 37 HG3 -0.64 0.05 -0.02 -0.04 2.03 1.39 1bjjE1 PRO 37 HD2 -0.37 0.11 0.15 -0.04 3.68 3.53 1bjjE1 PRO 37 HD3 -0.52 0.22 0.15 -0.04 3.65 3.46 1bjjE1 LYS 38 H -0.17 -0.09 0.22 -0.55 8.42 7.82 1bjjE1 LYS 38 HA -0.21 0.23 0.53 -0.75 4.32 4.11 1bjjE1 LYS 38 HB2 -0.67 -0.19 0.24 -0.04 1.87 1.21 1bjjE1 LYS 38 HB3 -1.29 0.00 -0.00 -0.04 1.79 0.45 1bjjE1 LYS 38 HG2 -1.04 -0.00 0.04 -0.04 1.46 0.42 1bjjE1 LYS 38 HG3 -0.38 0.04 0.06 -0.04 1.46 1.14 1bjjE1 LYS 38 HD2 -0.22 -0.00 -0.01 -0.04 1.69 1.41 1bjjE1 LYS 38 HD3 -0.33 0.02 -0.03 -0.04 1.68 1.30 1bjjE1 LYS 38 HE2 -0.07 -0.04 0.02 -0.04 2.99 2.86 1bjjE1 LYS 38 HE3 -0.04 0.08 -0.06 -0.04 2.99 2.93 1bjjE1 ASP 39 H -0.15 -0.05 0.03 -0.55 8.40 7.68 1bjjE1 ASP 39 HA -0.04 0.29 0.52 -0.75 4.63 4.65 1bjjE1 ASP 39 HB2 0.04 -0.02 0.20 -0.04 2.71 2.89 1bjjE1 ASP 39 HB3 -0.06 0.20 -0.13 -0.04 2.70 2.67 1bjjE1 GLY 40 H 0.04 0.26 0.12 -0.55 8.43 8.31 1bjjE1 GLY 40 HA2 0.04 0.11 0.34 -0.51 4.01 3.99 1bjjE1 GLY 40 HA3 0.06 0.14 0.33 -0.51 4.01 4.03 1bjjE1 THR 41 H 0.11 0.14 -0.17 -0.55 8.28 7.80 1bjjE1 THR 41 HA 0.24 0.17 0.34 -0.75 4.39 4.38 1bjjE1 THR 41 HB 0.06 -0.11 0.01 -0.04 4.32 4.23 1bjjE1 THR 41 HG23 0.06 0.03 -0.10 -0.04 1.22 1.16 1bjjE1 ASP 42 H 0.13 0.02 -0.25 -0.55 8.40 7.76 1bjjE1 ASP 42 HA 0.24 0.11 0.36 -0.75 4.63 4.59 1bjjE1 ASP 42 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 1bjjE1 ASP 42 HB3 -0.01 0.04 0.10 -0.04 2.70 2.78 1bjjE1 ARG 43 H 0.08 0.50 -0.41 -0.55 8.46 8.08 1bjjE1 ARG 43 HA 0.08 0.01 0.48 -0.75 4.34 4.15 1bjjE1 ARG 43 HB2 0.01 0.00 -0.01 -0.04 1.90 1.85 1bjjE1 ARG 43 HB3 0.05 0.20 0.08 -0.04 1.80 2.09 1bjjE1 ARG 43 HG2 0.07 0.01 -0.14 -0.04 1.67 1.57 1bjjE1 ARG 43 HG3 0.13 -0.07 0.06 -0.04 1.67 1.75 1bjjE1 ARG 43 HD2 0.01 0.00 -0.06 -0.04 3.22 3.14 1bjjE1 ARG 43 HD3 0.03 0.00 -0.04 -0.04 3.22 3.17 1bjjE1 CYS 44 H 0.12 0.42 -0.21 -0.55 8.50 8.29 1bjjE1 CYS 44 HA -0.03 0.02 0.36 -0.75 4.58 4.18 1bjjE1 CYS 44 HB2 0.15 0.12 0.11 -0.04 2.97 3.31 1bjjE1 CYS 44 HB3 -0.37 -0.02 -0.00 -0.04 2.97 2.54 1bjjE1 CYS 45 H 0.23 0.29 -0.25 -0.55 8.50 8.23 1bjjE1 CYS 45 HA 0.14 0.03 0.32 -0.75 4.58 4.32 1bjjE1 CYS 45 HB2 0.28 0.05 -0.00 -0.04 2.97 3.25 1bjjE1 CYS 45 HB3 0.26 0.21 -0.41 -0.04 2.97 2.99 1bjjE1 PHE 46 H 0.21 0.41 -0.16 -0.55 8.34 8.25 1bjjE1 PHE 46 HA -0.18 0.07 0.35 -0.75 4.62 4.10 1bjjE1 PHE 46 HB2 -0.66 -0.03 0.07 -0.04 3.15 2.48 1bjjE1 PHE 46 HB3 -0.20 0.07 0.19 -0.04 3.06 3.07 1bjjE1 PHE 46 HD2 -0.63 0.03 -0.06 -0.04 7.28 6.58 1bjjE1 PHE 46 HE2 -0.15 0.05 -0.16 -0.04 7.38 7.07 1bjjE1 PHE 46 HZ -0.11 0.12 -0.57 -0.04 7.32 6.72 1bjjE1 VAL 47 H 0.01 0.70 -0.14 -0.55 8.24 8.26 1bjjE1 VAL 47 HA -0.45 -0.04 0.37 -0.75 4.13 3.26 1bjjE1 VAL 47 HB -0.07 0.17 0.12 -0.04 2.12 2.29 1bjjE1 VAL 47 HG13 -0.12 -0.03 -0.06 -0.04 0.97 0.72 1bjjE1 VAL 47 HG23 0.03 0.05 0.04 -0.04 0.95 1.03 1bjjE1 HIS 48 H -0.03 0.52 -0.29 -0.55 8.41 8.07 1bjjE1 HIS 48 HA -0.28 -0.02 0.43 -0.75 4.63 4.00 1bjjE1 HIS 48 HB2 -0.21 0.06 0.11 -0.04 3.26 3.18 1bjjE1 HIS 48 HB3 -0.16 0.19 0.12 -0.04 3.20 3.31 1bjjE1 HIS 48 HD2 -0.47 0.24 -0.08 -0.04 6.97 6.61 1bjjE1 HIS 48 HE1 -0.90 -0.02 -0.07 -0.04 7.75 6.72 1bjjE1 ASP 49 H -0.13 0.54 -0.22 -0.55 8.40 8.05 1bjjE1 ASP 49 HA -0.09 0.00 0.44 -0.75 4.63 4.23 1bjjE1 ASP 49 HB2 -0.17 0.28 0.24 -0.04 2.71 3.03 1bjjE1 ASP 49 HB3 -0.07 -0.07 -0.04 -0.04 2.70 2.48 1bjjE1 CYS 50 H -0.39 0.46 -0.08 -0.55 8.50 7.95 1bjjE1 CYS 50 HA -0.18 0.02 0.41 -0.75 4.58 4.08 1bjjE1 CYS 50 HB2 -0.32 0.15 0.14 -0.04 2.97 2.90 1bjjE1 CYS 50 HB3 -0.22 -0.07 0.05 -0.04 2.97 2.69 1bjjE1 CYS 51 H -0.24 0.54 -0.26 -0.55 8.50 8.00 1bjjE1 CYS 51 HA -0.12 0.00 0.36 -0.75 4.58 4.07 1bjjE1 CYS 51 HB2 -0.22 0.12 0.15 -0.04 2.97 2.98 1bjjE1 CYS 51 HB3 -0.38 0.11 0.16 -0.04 2.97 2.82 1bjjE1 TYR 52 H -0.17 0.67 -0.03 -0.55 8.29 8.21 1bjjE1 TYR 52 HA -0.17 -0.04 0.45 -0.75 4.56 4.05 1bjjE1 TYR 52 HB2 -0.17 0.17 0.19 -0.04 3.06 3.21 1bjjE1 TYR 52 HB3 -0.09 -0.05 -0.02 -0.04 2.98 2.78 1bjjE1 TYR 52 HD2 -0.16 -0.04 -0.05 -0.04 7.15 6.86 1bjjE1 TYR 52 HE2 -0.05 -0.02 -0.04 -0.04 6.85 6.70 1bjjE1 GLY 53 H -0.03 0.54 -0.40 -0.55 8.43 7.99 1bjjE1 GLY 53 HA2 -0.01 -0.04 0.30 -0.51 4.01 3.74 1bjjE1 GLY 53 HA3 -0.05 0.04 0.30 -0.51 4.01 3.80 1bjjE1 ARG 54 H -0.05 0.42 -0.53 -0.55 8.46 7.75 1bjjE1 ARG 54 HA -0.04 0.02 0.52 -0.75 4.34 4.09 1bjjE1 ARG 54 HB2 -0.06 0.21 0.18 -0.04 1.90 2.18 1bjjE1 ARG 54 HB3 -0.05 -0.07 -0.01 -0.04 1.80 1.62 1bjjE1 ARG 54 HG2 -0.04 -0.07 0.06 -0.04 1.67 1.57 1bjjE1 ARG 54 HG3 -0.04 -0.03 0.09 -0.04 1.67 1.65 1bjjE1 ARG 54 HD2 -0.05 -0.06 0.00 -0.04 3.22 3.07 1bjjE1 ARG 54 HD3 -0.06 0.07 -0.01 -0.04 3.22 3.18 1bjjE1 LEU 55 H -0.04 0.65 -0.33 -0.55 8.37 8.10 1bjjE1 LEU 55 HA -0.05 0.09 0.89 -0.75 4.35 4.53 1bjjE1 LEU 55 HB2 -0.11 0.14 0.25 -0.04 1.64 1.89 1bjjE1 LEU 55 HB3 -0.08 -0.20 0.17 -0.04 1.64 1.49 1bjjE1 LEU 55 HG -0.08 -0.12 -0.01 -0.04 1.64 1.39 1bjjE1 LEU 55 HD13 -0.05 -0.03 -0.30 -0.04 0.93 0.51 1bjjE1 LEU 55 HD23 -0.07 0.07 -0.03 -0.04 0.89 0.81 1bjjE1 VAL 56 H -0.03 0.31 -0.23 -0.55 8.24 7.74 1bjjE1 VAL 56 HA -0.02 0.12 0.35 -0.75 4.13 3.82 1bjjE1 VAL 56 HB -0.02 0.01 0.11 -0.04 2.12 2.19 1bjjE1 VAL 56 HG13 -0.02 0.07 0.05 -0.04 0.97 1.02 1bjjE1 VAL 56 HG23 -0.02 -0.04 -0.17 -0.04 0.95 0.69 1bjjE1 ASN 59 H -0.03 0.03 -0.34 -0.55 8.53 7.65 1bjjE1 ASN 59 HA -0.02 0.26 0.88 -0.75 4.76 5.13 1bjjE1 ASN 59 HB2 -0.02 -0.02 0.16 -0.04 2.88 2.96 1bjjE1 ASN 59 HB3 -0.02 0.03 -0.00 -0.04 2.79 2.76 1bjjE1 ASN 59 HD21 -0.02 -0.02 -0.03 -0.04 7.03 6.92 1bjjE1 ASN 59 HD22 -0.02 -0.00 -0.00 -0.04 7.74 7.68 1bjjE1 CYS 61 H -0.05 0.54 -0.14 -0.55 8.50 8.31 1bjjE1 CYS 61 HA -0.03 0.15 0.97 -0.75 4.58 4.92 1bjjE1 CYS 61 HB2 -0.10 0.13 0.06 -0.04 2.97 3.02 1bjjE1 CYS 61 HB3 -0.07 -0.05 -0.03 -0.04 2.97 2.79 1bjjE1 ASN 67 H -0.03 0.15 0.06 -0.55 8.53 8.16 1bjjE1 ASN 67 HA -0.03 0.20 0.67 -0.75 4.76 4.85 1bjjE1 ASN 67 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 1bjjE1 ASN 67 HB3 -0.01 -0.04 0.26 -0.04 2.79 2.95 1bjjE1 ASN 67 HD21 0.01 0.05 0.04 -0.04 7.03 7.08 1bjjE1 ASN 67 HD22 0.00 0.06 0.04 -0.04 7.74 7.81 1bjjE1 THR 68 H -0.14 0.57 -0.21 -0.55 8.28 7.95 1bjjE1 THR 68 HA -0.26 0.05 0.23 -0.75 4.39 3.66 1bjjE1 THR 68 HB -1.47 0.02 0.03 -0.04 4.32 2.86 1bjjE1 THR 68 HG23 -0.36 0.06 0.07 -0.04 1.22 0.94 1bjjE1 LYS 69 H -0.03 -0.01 -0.33 -0.55 8.42 7.50 1bjjE1 LYS 69 HA 0.11 0.20 0.75 -0.75 4.32 4.63 1bjjE1 LYS 69 HB2 0.07 -0.04 0.07 -0.04 1.87 1.94 1bjjE1 LYS 69 HB3 0.11 -0.01 0.01 -0.04 1.79 1.85 1bjjE1 LYS 69 HG2 0.27 0.05 -0.04 -0.04 1.46 1.70 1bjjE1 LYS 69 HG3 0.14 -0.02 -0.06 -0.04 1.46 1.47 1bjjE1 LYS 69 HD2 0.19 -0.02 -0.01 -0.04 1.69 1.81 1bjjE1 LYS 69 HD3 0.42 0.05 -0.02 -0.04 1.68 2.09 1bjjE1 LYS 69 HE2 0.32 0.02 0.00 -0.04 2.99 3.29 1bjjE1 LYS 69 HE3 0.24 0.05 -0.00 -0.04 2.99 3.23 1bjjE1 SER 70 H 0.01 0.02 -0.01 -0.55 8.46 7.92 1bjjE1 SER 70 HA 0.02 0.12 0.81 -0.75 4.49 4.69 1bjjE1 SER 70 HB2 0.01 0.00 0.05 -0.04 3.95 3.97 1bjjE1 SER 70 HB3 0.01 0.01 0.06 -0.04 3.93 3.97 1bjjE1 ASP 71 H -0.00 0.46 0.11 -0.55 8.40 8.42 1bjjE1 ASP 71 HA 0.00 -0.07 0.40 -0.75 4.63 4.21 1bjjE1 ASP 71 HB2 -0.00 -0.05 0.12 -0.04 2.71 2.73 1bjjE1 ASP 71 HB3 0.03 0.06 -0.06 -0.04 2.70 2.69 1bjjE1 ILE 72 H -0.01 0.04 0.22 -0.55 8.25 7.96 1bjjE1 ILE 72 HA -0.17 0.15 0.67 -0.75 4.18 4.08 1bjjE1 ILE 72 HB -0.01 -0.08 0.19 -0.04 1.89 1.94 1bjjE1 ILE 72 HG12 -0.06 -0.00 0.06 -0.04 1.49 1.45 1bjjE1 ILE 72 HG13 -0.03 0.12 0.13 -0.04 1.21 1.39 1bjjE1 ILE 72 HG23 -0.05 0.00 -0.07 -0.04 0.93 0.78 1bjjE1 ILE 72 HD13 -0.01 -0.02 0.05 -0.04 0.88 0.85 1bjjE1 TYR 73 H -0.53 0.22 0.18 -0.55 8.29 7.62 1bjjE1 TYR 73 HA 0.04 0.11 0.89 -0.75 4.56 4.84 1bjjE1 TYR 73 HB2 0.04 -0.01 0.02 -0.04 3.06 3.07 1bjjE1 TYR 73 HB3 0.01 -0.05 -0.03 -0.04 2.98 2.88 1bjjE1 TYR 73 HD2 0.07 0.01 -0.35 -0.04 7.15 6.85 1bjjE1 TYR 73 HE2 -0.25 0.03 -0.15 -0.04 6.85 6.43 1bjjE1 SER 74 H 0.24 0.14 0.06 -0.55 8.46 8.36 1bjjE1 SER 74 HA 0.18 0.19 0.89 -0.75 4.49 5.00 1bjjE1 SER 74 HB2 0.08 0.03 0.02 -0.04 3.95 4.04 1bjjE1 SER 74 HB3 0.11 0.04 0.05 -0.04 3.93 4.09 1bjjE1 TYR 75 H 0.12 0.38 0.26 -0.55 8.29 8.50 1bjjE1 TYR 75 HA 0.07 0.01 0.67 -0.75 4.56 4.56 1bjjE1 TYR 75 HB2 0.09 0.18 0.10 -0.04 3.06 3.39 1bjjE1 TYR 75 HB3 0.23 0.01 -0.30 -0.04 2.98 2.88 1bjjE1 TYR 75 HD2 0.16 0.02 -0.19 -0.04 7.15 7.10 1bjjE1 TYR 75 HE2 0.06 -0.02 -0.11 -0.04 6.85 6.75 1bjjE1 SER 76 H 0.16 0.76 0.38 -0.55 8.46 9.22 1bjjE1 SER 76 HA -0.27 0.14 0.69 -0.75 4.49 4.30 1bjjE1 SER 76 HB2 -0.05 -0.02 0.04 -0.04 3.95 3.88 1bjjE1 SER 76 HB3 -0.06 0.04 -0.28 -0.04 3.93 3.60 1bjjE1 LEU 77 H -0.03 0.19 0.06 -0.55 8.37 8.04 1bjjE1 LEU 77 HA 0.09 0.25 0.56 -0.75 4.35 4.50 1bjjE1 LEU 77 HB2 0.01 0.00 0.14 -0.04 1.64 1.76 1bjjE1 LEU 77 HB3 0.04 -0.07 0.09 -0.04 1.64 1.67 1bjjE1 LEU 77 HG 0.05 0.04 -0.10 -0.04 1.64 1.59 1bjjE1 LEU 77 HD13 0.10 0.01 -0.35 -0.04 0.93 0.64 1bjjE1 LEU 77 HD23 0.08 0.00 -0.12 -0.04 0.89 0.81 1bjjE1 LYS 78 H 0.09 0.55 0.01 -0.55 8.42 8.51 1bjjE1 LYS 78 HA 0.04 0.04 0.61 -0.75 4.32 4.26 1bjjE1 LYS 78 HB2 0.05 -0.03 0.03 -0.04 1.87 1.87 1bjjE1 LYS 78 HB3 0.05 0.07 0.14 -0.04 1.79 2.01 1bjjE1 LYS 78 HG2 0.00 0.03 -0.07 -0.04 1.46 1.37 1bjjE1 LYS 78 HG3 0.01 -0.02 -0.00 -0.04 1.46 1.41 1bjjE1 LYS 78 HD2 0.00 0.00 -0.04 -0.04 1.69 1.61 1bjjE1 LYS 78 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1bjjE1 LYS 78 HE2 0.02 0.00 -0.05 -0.04 2.99 2.93 1bjjE1 LYS 78 HE3 -0.00 0.02 -0.04 -0.04 2.99 2.93 1bjjE1 GLU 79 H 0.05 0.19 0.17 -0.55 8.60 8.46 1bjjE1 GLU 79 HA 0.06 0.02 0.32 -0.75 4.29 3.94 1bjjE1 GLU 79 HB2 0.01 -0.03 -0.52 -0.04 2.09 1.51 1bjjE1 GLU 79 HB3 0.06 0.08 0.27 -0.04 1.99 2.36 1bjjE1 GLU 79 HG2 0.01 -0.04 -0.00 -0.04 2.34 2.27 1bjjE1 GLU 79 HG3 -0.02 0.01 -0.00 -0.04 2.34 2.29 1bjjE1 GLY 80 H 0.08 0.12 -0.14 -0.55 8.43 7.94 1bjjE1 GLY 80 HA2 0.05 -0.01 0.17 -0.51 4.01 3.71 1bjjE1 GLY 80 HA3 0.06 0.06 0.27 -0.51 4.01 3.89 1bjjE1 TYR 81 H 0.19 -0.00 -1.10 -0.55 8.29 6.82 1bjjE1 TYR 81 HA 0.02 0.13 0.79 -0.75 4.56 4.76 1bjjE1 TYR 81 HB2 0.02 0.50 0.05 -0.04 3.06 3.59 1bjjE1 TYR 81 HB3 0.02 -0.09 -0.13 -0.04 2.98 2.73 1bjjE1 TYR 81 HD2 0.01 0.29 -0.08 -0.04 7.15 7.33 1bjjE1 TYR 81 HE2 0.00 -0.05 -0.01 -0.04 6.85 6.76 1bjjE1 ILE 82 H 0.02 0.19 0.02 -0.55 8.25 7.94 1bjjE1 ILE 82 HA 0.17 0.06 0.45 -0.75 4.18 4.11 1bjjE1 ILE 82 HB 0.04 0.01 0.17 -0.04 1.89 2.07 1bjjE1 ILE 82 HG12 0.18 -0.02 -0.07 -0.04 1.49 1.53 1bjjE1 ILE 82 HG13 0.06 0.00 -0.04 -0.04 1.21 1.19 1bjjE1 ILE 82 HG23 0.10 -0.01 -0.18 -0.04 0.93 0.79 1bjjE1 ILE 82 HD13 0.04 0.01 -0.00 -0.04 0.88 0.89 1bjjE1 THR 83 H 0.15 0.79 0.56 -0.55 8.28 9.24 1bjjE1 THR 83 HA 0.09 0.19 0.99 -0.75 4.39 4.91 1bjjE1 THR 83 HB 0.06 0.02 -0.10 -0.04 4.32 4.26 1bjjE1 THR 83 HG23 0.07 0.01 -0.07 -0.04 1.22 1.19 1bjjE1 CYS 84 H 0.04 0.18 0.15 -0.55 8.50 8.32 1bjjE1 CYS 84 HA 0.11 0.08 0.86 -0.75 4.58 4.88 1bjjE1 CYS 84 HB2 -0.02 -0.03 0.16 -0.04 2.97 3.03 1bjjE1 CYS 84 HB3 -0.05 0.11 0.05 -0.04 2.97 3.05 1bjjE1 GLY 85 H 0.13 0.50 0.17 -0.55 8.43 8.69 1bjjE1 GLY 85 HA2 0.04 0.05 0.39 -0.51 4.01 3.98 1bjjE1 GLY 85 HA3 0.07 -0.04 0.17 -0.51 4.01 3.69 1bjjE1 LYS 86 H 0.03 0.09 0.13 -0.55 8.42 8.12 1bjjE1 LYS 86 HA 0.01 0.15 0.65 -0.75 4.32 4.38 1bjjE1 LYS 86 HB2 0.01 0.00 0.09 -0.04 1.87 1.93 1bjjE1 LYS 86 HB3 0.01 0.00 0.01 -0.04 1.79 1.77 1bjjE1 LYS 86 HG2 0.00 -0.03 0.09 -0.04 1.46 1.49 1bjjE1 LYS 86 HG3 0.00 0.02 0.02 -0.04 1.46 1.46 1bjjE1 LYS 86 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.62 1bjjE1 LYS 86 HD3 0.01 0.03 -0.04 -0.04 1.68 1.64 1bjjE1 LYS 86 HE2 0.00 -0.00 0.00 -0.04 2.99 2.95 1bjjE1 LYS 86 HE3 0.00 0.01 0.02 -0.04 2.99 2.97 1bjjE1 GLY 88 H 0.01 0.21 0.05 -0.55 8.43 8.15 1bjjE1 GLY 88 HA2 0.02 0.10 0.37 -0.51 4.01 4.00 1bjjE1 GLY 88 HA3 0.04 -0.01 0.43 -0.51 4.01 3.95 1bjjE1 THR 89 H 0.03 0.11 0.18 -0.55 8.28 8.04 1bjjE1 THR 89 HA 0.00 0.25 0.77 -0.75 4.39 4.66 1bjjE1 THR 89 HB 0.00 0.03 0.16 -0.04 4.32 4.46 1bjjE1 THR 89 HG23 0.01 0.05 0.03 -0.04 1.22 1.27 1bjjE1 ASN 90 H -0.01 0.24 0.17 -0.55 8.53 8.39 1bjjE1 ASN 90 HA -0.02 0.12 0.33 -0.75 4.76 4.44 1bjjE1 ASN 90 HB2 -0.01 0.06 0.15 -0.04 2.88 3.03 1bjjE1 ASN 90 HB3 -0.02 -0.03 0.12 -0.04 2.79 2.82 1bjjE1 ASN 90 HD21 -0.03 0.06 0.00 -0.04 7.03 7.02 1bjjE1 ASN 90 HD22 -0.02 0.00 0.04 -0.04 7.74 7.72 1bjjE1 CYS 91 H -0.01 0.05 -0.29 -0.55 8.50 7.70 1bjjE1 CYS 91 HA -0.04 0.12 0.36 -0.75 4.58 4.27 1bjjE1 CYS 91 HB2 -0.01 -0.05 0.05 -0.04 2.97 2.92 1bjjE1 CYS 91 HB3 -0.02 0.04 -0.08 -0.04 2.97 2.86 1bjjE1 GLU 92 H 0.01 0.01 -0.16 -0.55 8.60 7.91 1bjjE1 GLU 92 HA 0.09 0.14 0.32 -0.75 4.29 4.08 1bjjE1 GLU 92 HB2 0.04 -0.18 0.20 -0.04 2.09 2.11 1bjjE1 GLU 92 HB3 0.11 0.02 -0.02 -0.04 1.99 2.07 1bjjE1 GLU 92 HG2 0.14 0.20 -0.15 -0.04 2.34 2.49 1bjjE1 GLU 92 HG3 0.06 -0.09 -0.03 -0.04 2.34 2.24 1bjjE1 GLU 93 H -0.01 0.56 -0.16 -0.55 8.60 8.44 1bjjE1 GLU 93 HA -0.07 0.10 0.33 -0.75 4.29 3.89 1bjjE1 GLU 93 HB2 -0.03 0.04 -0.01 -0.04 2.09 2.06 1bjjE1 GLU 93 HB3 -0.04 0.02 -0.08 -0.04 1.99 1.85 1bjjE1 GLU 93 HG2 -0.02 0.13 0.01 -0.04 2.34 2.41 1bjjE1 GLU 93 HG3 -0.00 -0.02 -0.05 -0.04 2.34 2.22 1bjjE1 GLN 94 H -0.06 0.45 -0.24 -0.55 8.47 8.08 1bjjE1 GLN 94 HA -0.08 0.05 0.52 -0.75 4.36 4.10 1bjjE1 GLN 94 HB2 -0.06 0.00 0.20 -0.04 2.15 2.25 1bjjE1 GLN 94 HB3 -0.07 0.00 -0.02 -0.04 2.02 1.89 1bjjE1 GLN 94 HG2 -0.04 0.20 0.07 -0.04 2.40 2.59 1bjjE1 GLN 94 HG3 -0.05 -0.03 -0.02 -0.04 2.39 2.26 1bjjE1 GLN 94 HE21 -0.04 0.01 -0.10 -0.04 6.97 6.80 1bjjE1 GLN 94 HE22 -0.04 -0.02 -0.11 -0.04 7.69 7.48 1bjjE1 ILE 95 H -0.09 0.63 0.03 -0.55 8.25 8.26 1bjjE1 ILE 95 HA -0.07 -0.00 0.35 -0.75 4.18 3.71 1bjjE1 ILE 95 HB -0.03 0.08 0.13 -0.04 1.89 2.03 1bjjE1 ILE 95 HG12 -0.34 -0.03 0.06 -0.04 1.49 1.14 1bjjE1 ILE 95 HG13 -0.14 -0.05 0.09 -0.04 1.21 1.08 1bjjE1 ILE 95 HG23 0.05 0.02 -0.13 -0.04 0.93 0.84 1bjjE1 ILE 95 HD13 -0.07 -0.02 -0.22 -0.04 0.88 0.54 1bjjE1 CYS 96 H -0.36 0.61 -0.22 -0.55 8.50 7.98 1bjjE1 CYS 96 HA -1.01 -0.00 0.34 -0.75 4.58 3.15 1bjjE1 CYS 96 HB2 -0.87 0.07 0.07 -0.04 2.97 2.19 1bjjE1 CYS 96 HB3 -0.32 0.10 0.08 -0.04 2.97 2.79 1bjjE1 GLU 97 H -0.18 0.43 -0.33 -0.55 8.60 7.97 1bjjE1 GLU 97 HA -0.12 -0.04 0.39 -0.75 4.29 3.76 1bjjE1 GLU 97 HB2 -0.10 0.23 0.27 -0.04 2.09 2.45 1bjjE1 GLU 97 HB3 -0.09 -0.05 -0.03 -0.04 1.99 1.78 1bjjE1 GLU 97 HG2 -0.07 0.10 0.10 -0.04 2.34 2.42 1bjjE1 GLU 97 HG3 -0.06 -0.04 0.04 -0.04 2.34 2.24 1bjjE1 CYS 98 H -0.12 0.49 -0.11 -0.55 8.50 8.21 1bjjE1 CYS 98 HA -0.16 -0.01 0.38 -0.75 4.58 4.04 1bjjE1 CYS 98 HB2 -0.01 0.15 0.14 -0.04 2.97 3.21 1bjjE1 CYS 98 HB3 -0.55 -0.03 0.01 -0.04 2.97 2.36 1bjjE1 ASP 99 H -0.17 0.59 -0.17 -0.55 8.40 8.10 1bjjE1 ASP 99 HA -0.66 -0.01 0.42 -0.75 4.63 3.63 1bjjE1 ASP 99 HB2 -0.21 0.13 0.13 -0.04 2.71 2.72 1bjjE1 ASP 99 HB3 -0.15 -0.10 -0.02 -0.04 2.70 2.38 1bjjE1 ARG 100 H -0.17 0.77 -0.01 -0.55 8.46 8.51 1bjjE1 ARG 100 HA -0.05 -0.04 0.35 -0.75 4.34 3.85 1bjjE1 ARG 100 HB2 -0.10 0.08 0.06 -0.04 1.90 1.90 1bjjE1 ARG 100 HB3 -0.08 0.03 0.14 -0.04 1.80 1.85 1bjjE1 ARG 100 HG2 -0.02 -0.06 -0.09 -0.04 1.67 1.45 1bjjE1 ARG 100 HG3 -0.00 -0.06 -0.01 -0.04 1.67 1.55 1bjjE1 ARG 100 HD2 0.04 0.23 0.10 -0.04 3.22 3.54 1bjjE1 ARG 100 HD3 -0.00 -0.13 -0.05 -0.04 3.22 2.99 1bjjE1 VAL 101 H -0.10 0.66 -0.08 -0.55 8.24 8.17 1bjjE1 VAL 101 HA -0.08 -0.01 0.39 -0.75 4.13 3.68 1bjjE1 VAL 101 HB -0.11 0.16 0.14 -0.04 2.12 2.27 1bjjE1 VAL 101 HG13 -0.09 -0.02 -0.14 -0.04 0.97 0.68 1bjjE1 VAL 101 HG23 -0.07 0.01 0.06 -0.04 0.95 0.91 1bjjE1 ALA 102 H -0.15 0.52 -0.19 -0.55 8.40 8.04 1bjjE1 ALA 102 HA -0.34 -0.01 0.42 -0.75 4.34 3.65 1bjjE1 ALA 102 HB3 -0.34 0.02 0.06 -0.04 1.41 1.11 1bjjE1 ALA 103 H -0.06 0.70 -0.07 -0.55 8.40 8.42 1bjjE1 ALA 103 HA 0.02 -0.03 0.32 -0.75 4.34 3.89 1bjjE1 ALA 103 HB3 0.07 0.05 -0.03 -0.04 1.41 1.46 1bjjE1 GLU 104 H -0.09 0.47 -0.25 -0.55 8.60 8.18 1bjjE1 GLU 104 HA -0.04 0.07 0.53 -0.75 4.29 4.09 1bjjE1 GLU 104 HB2 -0.07 0.12 0.15 -0.04 2.09 2.26 1bjjE1 GLU 104 HB3 -0.05 -0.05 0.04 -0.04 1.99 1.88 1bjjE1 GLU 104 HG2 -0.07 -0.03 0.05 -0.04 2.34 2.26 1bjjE1 GLU 104 HG3 -0.05 0.12 0.08 -0.04 2.34 2.45 1bjjE1 CYS 105 H -0.15 0.59 -0.03 -0.55 8.50 8.37 1bjjE1 CYS 105 HA -0.04 -0.03 0.38 -0.75 4.58 4.13 1bjjE1 CYS 105 HB2 -0.14 0.12 0.16 -0.04 2.97 3.07 1bjjE1 CYS 105 HB3 -0.31 0.15 0.18 -0.04 2.97 2.94 1bjjE1 PHE 106 H -0.18 0.51 -0.45 -0.55 8.34 7.67 1bjjE1 PHE 106 HA -0.01 -0.06 0.35 -0.75 4.62 4.14 1bjjE1 PHE 106 HB2 -0.22 0.32 0.09 -0.04 3.15 3.30 1bjjE1 PHE 106 HB3 -0.32 -0.05 -0.09 -0.04 3.06 2.56 1bjjE1 PHE 106 HD2 -0.23 -0.04 -0.05 -0.04 7.28 6.92 1bjjE1 PHE 106 HE2 -0.18 -0.03 -0.08 -0.04 7.38 7.05 1bjjE1 PHE 106 HZ -0.05 -0.01 -0.08 -0.04 7.32 7.13 1bjjE1 ARG 107 H 0.06 0.36 -0.21 -0.55 8.46 8.11 1bjjE1 ARG 107 HA 0.03 0.04 0.48 -0.75 4.34 4.13 1bjjE1 ARG 107 HB2 -0.00 0.05 0.16 -0.04 1.90 2.06 1bjjE1 ARG 107 HB3 -0.01 -0.01 0.15 -0.04 1.80 1.89 1bjjE1 ARG 107 HG2 -0.01 -0.14 0.10 -0.04 1.67 1.58 1bjjE1 ARG 107 HG3 -0.02 0.42 0.20 -0.04 1.67 2.23 1bjjE1 ARG 107 HD2 -0.03 -0.11 0.04 -0.04 3.22 3.08 1bjjE1 ARG 107 HD3 -0.04 0.13 0.14 -0.04 3.22 3.41 1bjjE1 ARG 108 H 0.02 0.61 -0.02 -0.55 8.46 8.51 1bjjE1 ARG 108 HA 0.02 0.02 0.36 -0.75 4.34 3.99 1bjjE1 ARG 108 HB2 0.01 0.10 0.11 -0.04 1.90 2.08 1bjjE1 ARG 108 HB3 0.02 -0.07 0.03 -0.04 1.80 1.74 1bjjE1 ARG 108 HG2 -0.00 -0.02 0.04 -0.04 1.67 1.64 1bjjE1 ARG 108 HG3 -0.01 0.12 -0.03 -0.04 1.67 1.71 1bjjE1 ARG 108 HD2 0.00 -0.03 -0.00 -0.04 3.22 3.15 1bjjE1 ARG 108 HD3 -0.00 -0.02 -0.01 -0.04 3.22 3.15 1bjjE1 ASN 109 H 0.09 0.40 -0.61 -0.55 8.53 7.86 1bjjE1 ASN 109 HA 0.07 0.11 0.82 -0.75 4.76 5.01 1bjjE1 ASN 109 HB2 0.16 0.18 -0.00 -0.04 2.88 3.18 1bjjE1 ASN 109 HB3 0.12 -0.28 0.05 -0.04 2.79 2.64 1bjjE1 ASN 109 HD21 0.04 -0.08 -0.08 -0.04 7.03 6.87 1bjjE1 ASN 109 HD22 0.07 0.90 0.08 -0.04 7.74 8.74 1bjjE1 LEU 110 H 0.07 0.63 -0.27 -0.55 8.37 8.26 1bjjE1 LEU 110 HA 0.09 -0.01 0.41 -0.75 4.35 4.09 1bjjE1 LEU 110 HB2 0.02 0.24 0.23 -0.04 1.64 2.10 1bjjE1 LEU 110 HB3 0.00 -0.05 0.00 -0.04 1.64 1.55 1bjjE1 LEU 110 HG 0.02 0.07 0.18 -0.04 1.64 1.87 1bjjE1 LEU 110 HD13 -0.05 0.01 0.09 -0.04 0.93 0.94 1bjjE1 LEU 110 HD23 -0.07 -0.04 0.04 -0.04 0.89 0.78 1bjjE1 ASP 111 H 0.06 0.19 -0.28 -0.55 8.40 7.82 1bjjE1 ASP 111 HA 0.05 0.08 0.39 -0.75 4.63 4.39 1bjjE1 ASP 111 HB2 0.04 -0.01 0.05 -0.04 2.71 2.74 1bjjE1 ASP 111 HB3 0.03 0.03 0.10 -0.04 2.70 2.82 1bjjE1 THR 112 H 0.10 0.27 -0.28 -0.55 8.28 7.81 1bjjE1 THR 112 HA 0.09 0.25 0.91 -0.75 4.39 4.89 1bjjE1 THR 112 HB 0.09 -0.05 0.19 -0.04 4.32 4.50 1bjjE1 THR 112 HG23 0.06 0.00 -0.05 -0.04 1.22 1.18 1bjjE1 TYR 113 H 0.21 0.45 -0.30 -0.55 8.29 8.10 1bjjE1 TYR 113 HA 0.09 -0.13 0.43 -0.75 4.56 4.20 1bjjE1 TYR 113 HB2 -0.02 0.05 0.14 -0.04 3.06 3.19 1bjjE1 TYR 113 HB3 -0.00 0.11 0.14 -0.04 2.98 3.19 1bjjE1 TYR 113 HD2 -0.15 -0.03 -0.19 -0.04 7.15 6.75 1bjjE1 TYR 113 HE2 -0.56 0.01 -0.09 -0.04 6.85 6.17 1bjjE1 ASN 114 H 0.02 0.08 0.19 -0.55 8.53 8.27 1bjjE1 ASN 114 HA 0.08 0.24 1.02 -0.75 4.76 5.35 1bjjE1 ASN 114 HB2 0.11 0.19 0.01 -0.04 2.88 3.14 1bjjE1 ASN 114 HB3 0.31 -0.06 0.19 -0.04 2.79 3.20 1bjjE1 ASN 114 HD21 -0.43 0.05 -0.03 -0.04 7.03 6.58 1bjjE1 ASN 114 HD22 -0.59 0.05 -0.02 -0.04 7.74 7.14 1bjjE1 ASN 115 H 0.14 0.30 0.12 -0.55 8.53 8.55 1bjjE1 ASN 115 HA 0.25 0.08 0.39 -0.75 4.76 4.73 1bjjE1 ASN 115 HB2 0.13 0.01 0.13 -0.04 2.88 3.11 1bjjE1 ASN 115 HB3 0.14 0.05 0.03 -0.04 2.79 2.97 1bjjE1 ASN 115 HD21 0.26 0.02 0.01 -0.04 7.03 7.28 1bjjE1 ASN 115 HD22 0.17 0.01 0.02 -0.04 7.74 7.90 1bjjE1 GLY 116 H -0.07 0.02 -0.45 -0.55 8.43 7.39 1bjjE1 GLY 116 HA2 -0.05 0.13 0.42 -0.51 4.01 4.01 1bjjE1 GLY 116 HA3 -0.19 0.01 0.25 -0.51 4.01 3.57 1bjjE1 TYR 117 H -0.15 0.57 -0.31 -0.55 8.29 7.85 1bjjE1 TYR 117 HA -0.18 0.17 0.72 -0.75 4.56 4.51 1bjjE1 TYR 117 HB2 -1.09 0.20 0.17 -0.04 3.06 2.30 1bjjE1 TYR 117 HB3 -1.30 -0.24 0.15 -0.04 2.98 1.55 1bjjE1 TYR 117 HD2 -0.43 0.01 0.07 -0.04 7.15 6.76 1bjjE1 TYR 117 HE2 -0.22 0.05 -0.01 -0.04 6.85 6.63 1bjjE1 MET 118 H 0.02 0.26 -0.24 -0.55 8.47 7.97 1bjjE1 MET 118 HA 0.10 0.03 0.50 -0.75 4.52 4.39 1bjjE1 MET 118 HB2 0.24 -0.03 0.17 -0.04 2.15 2.48 1bjjE1 MET 118 HB3 0.27 0.04 0.02 -0.04 2.03 2.31 1bjjE1 MET 118 HG2 0.03 -0.00 -0.10 -0.04 2.63 2.51 1bjjE1 MET 118 HG3 0.20 0.03 -0.08 -0.04 2.56 2.67 1bjjE1 MET 118 HE3 0.44 0.01 0.03 -0.04 2.10 2.54 1bjjE1 PHE 119 H -0.11 0.83 0.40 -0.55 8.34 8.90 1bjjE1 PHE 119 HA 0.10 0.01 0.33 -0.75 4.62 4.31 1bjjE1 PHE 119 HB2 -0.01 0.22 -0.06 -0.04 3.15 3.25 1bjjE1 PHE 119 HB3 -0.04 -0.07 0.20 -0.04 3.06 3.11 1bjjE1 PHE 119 HD2 -0.12 0.02 -0.13 -0.04 7.28 7.00 1bjjE1 PHE 119 HE2 -0.47 -0.03 -0.04 -0.04 7.38 6.81 1bjjE1 PHE 119 HZ -0.48 -0.04 -0.02 -0.04 7.32 6.74 1bjjE1 TYR 120 H 0.18 0.26 -0.08 -0.55 8.29 8.11 1bjjE1 TYR 120 HA 0.04 0.04 0.49 -0.75 4.56 4.38 1bjjE1 TYR 120 HB2 -0.00 0.17 0.13 -0.04 3.06 3.32 1bjjE1 TYR 120 HB3 -0.02 0.11 0.06 -0.04 2.98 3.09 1bjjE1 TYR 120 HD2 0.03 0.10 -0.22 -0.04 7.15 7.02 1bjjE1 TYR 120 HE2 0.05 0.01 -0.17 -0.04 6.85 6.69 1bjjE1 ARG 121 H -0.24 0.14 0.15 -0.55 8.46 7.95 1bjjE1 ARG 121 HA 0.00 0.08 0.38 -0.75 4.34 4.04 1bjjE1 ARG 121 HB2 -0.21 -0.00 0.15 -0.04 1.90 1.80 1bjjE1 ARG 121 HB3 -0.08 -0.16 0.05 -0.04 1.80 1.57 1bjjE1 ARG 121 HG2 -0.06 0.14 0.10 -0.04 1.67 1.81 1bjjE1 ARG 121 HG3 -0.07 0.01 0.05 -0.04 1.67 1.62 1bjjE1 ARG 121 HD2 0.01 -0.03 0.03 -0.04 3.22 3.19 1bjjE1 ARG 121 HD3 0.00 0.07 0.00 -0.04 3.22 3.25 1bjjE1 ASP 122 H 0.03 0.19 0.16 -0.55 8.40 8.23 1bjjE1 ASP 122 HA 0.04 0.18 0.37 -0.75 4.63 4.47 1bjjE1 ASP 122 HB2 0.03 -0.02 0.12 -0.04 2.71 2.81 1bjjE1 ASP 122 HB3 0.00 -0.02 -0.07 -0.04 2.70 2.57 1bjjE1 SER 124 H -0.04 -0.02 -0.54 -0.55 8.46 7.31 1bjjE1 SER 124 HA -0.02 0.10 0.36 -0.75 4.49 4.18 1bjjE1 SER 124 HB2 -0.03 0.03 0.02 -0.04 3.95 3.93 1bjjE1 SER 124 HB3 -0.03 -0.03 0.03 -0.04 3.93 3.86 1bjjE1 LYS 125 H -0.13 0.47 -0.31 -0.55 8.42 7.89 1bjjE1 LYS 125 HA -0.03 0.12 0.64 -0.75 4.32 4.29 1bjjE1 LYS 125 HB2 -0.41 0.06 -0.01 -0.04 1.87 1.48 1bjjE1 LYS 125 HB3 -0.10 -0.02 0.14 -0.04 1.79 1.77 1bjjE1 LYS 125 HG2 -0.19 -0.01 -0.02 -0.04 1.46 1.20 1bjjE1 LYS 125 HG3 -0.27 -0.11 0.02 -0.04 1.46 1.06 1bjjE1 LYS 125 HD2 -0.56 -0.16 0.10 -0.04 1.69 1.03 1bjjE1 LYS 125 HD3 -1.52 0.05 0.02 -0.04 1.68 0.18 1bjjE1 LYS 125 HE2 -0.19 0.01 0.03 -0.04 2.99 2.79 1bjjE1 LYS 125 HE3 -0.19 -0.02 0.03 -0.04 2.99 2.77 1bjjE1 CYS 126 H 0.02 0.37 -0.75 -0.55 8.50 7.60 1bjjE1 CYS 126 HA 0.11 0.11 0.72 -0.75 4.58 4.76 1bjjE1 CYS 126 HB2 0.00 0.18 0.20 -0.04 2.97 3.32 1bjjE1 CYS 126 HB3 -0.01 0.15 0.33 -0.04 2.97 3.39 1bjjE1 THR 127 H 0.03 0.21 -0.61 -0.55 8.28 7.36 1bjjE1 THR 127 HA 0.01 0.12 0.73 -0.75 4.39 4.50 1bjjE1 THR 127 HB 0.01 0.00 0.12 -0.04 4.32 4.42 1bjjE1 THR 127 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.05 1bjjE1 GLU 128 H 0.01 0.50 0.19 -0.55 8.60 8.76 1bjjE1 GLU 128 HA 0.01 0.05 0.43 -0.75 4.29 4.03 1bjjE1 GLU 128 HB2 0.01 0.00 -0.02 -0.04 2.09 2.04 1bjjE1 GLU 128 HB3 0.02 0.16 -0.11 -0.04 1.99 2.02 1bjjE1 GLU 128 HG2 0.02 0.00 -0.22 -0.04 2.34 2.10 1bjjE1 GLU 128 HG3 0.01 0.07 -0.31 -0.04 2.34 2.07 1bjjE1 THR 129 H 0.01 0.12 0.07 -0.55 8.28 7.93 1bjjE1 THR 129 HA 0.02 0.00 0.43 -0.75 4.39 4.08 1bjjE1 THR 129 HB 0.01 0.06 -0.01 -0.04 4.32 4.34 1bjjE1 THR 129 HG23 0.01 0.01 0.03 -0.04 1.22 1.23 1bjjE1 SER 130 H 0.03 0.06 0.29 -0.55 8.46 8.29 1bjjE1 SER 130 HA 0.09 0.10 0.55 -0.75 4.49 4.49 1bjjE1 SER 130 HB2 0.09 0.08 0.11 -0.04 3.95 4.19 1bjjE1 SER 130 HB3 0.18 0.00 0.25 -0.04 3.93 4.32 1bjjE1 GLU 131 H -0.03 0.34 0.24 -0.55 8.60 8.61 1bjjE1 GLU 131 HA -0.05 0.05 0.39 -0.75 4.29 3.92 1bjjE1 GLU 131 HB2 -0.55 0.04 0.18 -0.04 2.09 1.72 1bjjE1 GLU 131 HB3 -0.44 0.04 -0.06 -0.04 1.99 1.49 1bjjE1 GLU 131 HG2 -0.13 -0.03 0.10 -0.04 2.34 2.24 1bjjE1 GLU 131 HG3 -0.22 0.00 0.06 -0.04 2.34 2.14 1bjjE1 GLU 132 H 0.03 0.11 0.16 -0.55 8.60 8.36 1bjjE1 GLU 132 HA 0.10 0.18 0.82 -0.75 4.29 4.64 1bjjE1 GLU 132 HB2 0.04 -0.05 0.11 -0.04 2.09 2.15 1bjjE1 GLU 132 HB3 0.04 0.08 -0.04 -0.04 1.99 2.03 1bjjE1 GLU 132 HG2 0.03 0.03 -0.07 -0.04 2.34 2.28 1bjjE1 GLU 132 HG3 0.02 -0.02 -0.01 -0.04 2.34 2.29 1bjjE1 CYS 133 H 0.06 0.15 0.03 -0.55 8.50 8.19 1bjjE1 CYS 133 HA -0.00 0.15 0.30 -0.75 4.58 4.27 1bjjE1 CYS 133 HB2 -0.04 0.01 0.09 -0.04 2.97 2.98 1bjjE1 CYS 133 HB3 -0.11 0.03 0.06 -0.04 2.97 2.91