============================================================================= 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. PHE 3 1.000 51.200 31.964 35.456 -99.200 -91.000 PHE 9 1.000 44.899 28.671 45.358 -99.200 -91.000 TRP 14 1.040 33.468 33.467 43.999 -99.200 -91.000 TRP6 14 1.020 34.943 35.131 44.810 -99.200 -91.000 TRP 21 1.040 37.216 39.187 32.666 -99.200 -91.000 TRP6 21 1.020 38.632 40.463 31.262 -99.200 -91.000 TYR 22 0.840 41.511 39.031 36.760 -99.200 -91.000 PHE 24 1.000 40.302 41.777 46.884 -99.200 -91.000 HIS 26 0.900 32.693 41.647 52.740 -99.200 -91.000 TYR 63 0.840 45.232 35.240 0.414 -99.200 -91.000 HIS 68 0.900 45.821 35.646 -13.274 -99.200 -91.000 PHE 70 1.000 46.396 30.280 -16.446 -99.200 -91.000 TRP 92 1.040 48.909 34.783 3.885 -99.200 -91.000 TRP6 92 1.020 49.826 35.993 5.703 -99.200 -91.000 TYR 94 0.840 50.894 26.490 10.547 -99.200 -91.000 HIS 111 0.900 41.624 36.707 31.423 -99.200 -91.000 TYR 119 0.840 45.722 32.852 47.695 -99.200 -91.000 PHE 138 1.000 44.744 34.911 51.689 -99.200 -91.000 TYR 141 0.840 45.481 32.992 62.597 -99.200 -91.000 HIS 142 0.900 42.435 41.214 62.275 -99.200 -91.000 TYR 157 0.840 45.760 43.502 57.595 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jshB1 GLY 1 HA2 -0.02 -0.00 0.15 -0.51 4.01 3.64 1jshB1 GLY 1 HA3 0.00 -0.05 0.12 -0.51 4.01 3.57 1jshB1 LEU 2 H -0.02 0.12 0.08 -0.55 8.37 8.00 1jshB1 LEU 2 HA -0.15 0.09 0.33 -0.75 4.35 3.86 1jshB1 LEU 2 HB2 -0.04 -0.02 0.17 -0.04 1.64 1.71 1jshB1 LEU 2 HB3 -0.26 0.00 0.02 -0.04 1.64 1.37 1jshB1 LEU 2 HG -0.36 0.03 0.02 -0.04 1.64 1.29 1jshB1 LEU 2 HD13 -0.10 0.01 0.04 -0.04 0.93 0.84 1jshB1 LEU 2 HD23 -0.06 0.00 0.00 -0.04 0.89 0.79 1jshB1 PHE 3 H 0.17 0.02 -0.21 -0.55 8.34 7.76 1jshB1 PHE 3 HA -0.01 0.29 0.93 -0.75 4.62 5.07 1jshB1 PHE 3 HB2 -0.03 -0.12 -0.15 -0.04 3.15 2.81 1jshB1 PHE 3 HB3 -0.02 0.01 0.07 -0.04 3.06 3.09 1jshB1 PHE 3 HD2 -0.02 0.00 0.04 -0.04 7.28 7.26 1jshB1 PHE 3 HE2 -0.02 -0.00 -0.04 -0.04 7.38 7.27 1jshB1 PHE 3 HZ -0.02 0.01 -0.03 -0.04 7.32 7.23 1jshB1 GLY 4 H 0.03 0.60 -0.29 -0.55 8.43 8.22 1jshB1 GLY 4 HA2 0.03 0.22 0.27 -0.51 4.01 4.02 1jshB1 GLY 4 HA3 0.07 0.04 0.30 -0.51 4.01 3.91 1jshB1 ALA 5 H 0.05 -0.01 -0.42 -0.55 8.40 7.47 1jshB1 ALA 5 HA -0.24 0.07 0.78 -0.75 4.34 4.19 1jshB1 ALA 5 HB3 -0.13 0.01 0.04 -0.04 1.41 1.29 1jshB1 ILE 6 H -0.09 0.01 0.06 -0.55 8.25 7.69 1jshB1 ILE 6 HA -0.18 0.12 0.41 -0.75 4.18 3.78 1jshB1 ILE 6 HB -0.06 -0.05 0.08 -0.04 1.89 1.82 1jshB1 ILE 6 HG12 -0.12 0.07 -0.00 -0.04 1.49 1.39 1jshB1 ILE 6 HG13 -0.11 -0.09 0.05 -0.04 1.21 1.02 1jshB1 ILE 6 HG23 -0.09 0.02 -0.16 -0.04 0.93 0.66 1jshB1 ILE 6 HD13 -0.03 0.01 -0.17 -0.04 0.88 0.64 1jshB1 ALA 7 H -0.14 0.21 0.08 -0.55 8.40 8.01 1jshB1 ALA 7 HA -0.08 0.17 0.29 -0.75 4.34 3.97 1jshB1 ALA 7 HB3 -0.05 0.01 0.03 -0.04 1.41 1.35 1jshB1 GLY 8 H -0.14 0.27 -0.73 -0.55 8.43 7.29 1jshB1 GLY 8 HA2 -0.02 0.17 0.62 -0.51 4.01 4.27 1jshB1 GLY 8 HA3 -0.02 0.04 -0.16 -0.51 4.01 3.35 1jshB1 PHE 9 H 0.12 0.58 0.27 -0.55 8.34 8.76 1jshB1 PHE 9 HA -0.08 0.11 0.57 -0.75 4.62 4.47 1jshB1 PHE 9 HB2 -0.11 0.07 0.16 -0.04 3.15 3.23 1jshB1 PHE 9 HB3 -0.10 0.04 0.15 -0.04 3.06 3.11 1jshB1 PHE 9 HD2 -0.17 0.19 -0.19 -0.04 7.28 7.07 1jshB1 PHE 9 HE2 -0.45 -0.13 -0.12 -0.04 7.38 6.64 1jshB1 PHE 9 HZ -1.92 -0.02 -0.07 -0.04 7.32 5.26 1jshB1 ILE 10 H -0.55 0.35 -0.25 -0.55 8.25 7.26 1jshB1 ILE 10 HA -0.36 0.28 0.70 -0.75 4.18 4.05 1jshB1 ILE 10 HB -0.51 0.02 0.08 -0.04 1.89 1.43 1jshB1 ILE 10 HG12 -0.90 0.04 -0.22 -0.04 1.49 0.37 1jshB1 ILE 10 HG13 -1.90 -0.06 -0.13 -0.04 1.21 -0.92 1jshB1 ILE 10 HG23 -0.40 0.03 0.04 -0.04 0.93 0.56 1jshB1 ILE 10 HD13 -0.51 -0.02 -0.02 -0.04 0.88 0.29 1jshB1 GLU 11 H -0.11 0.28 -0.24 -0.55 8.60 7.98 1jshB1 GLU 11 HA -0.09 0.11 0.19 -0.75 4.29 3.75 1jshB1 GLU 11 HB2 -0.03 -0.06 0.00 -0.04 2.09 1.96 1jshB1 GLU 11 HB3 -0.03 -0.01 0.04 -0.04 1.99 1.94 1jshB1 GLU 11 HG2 -0.03 0.17 -0.01 -0.04 2.34 2.42 1jshB1 GLU 11 HG3 -0.02 -0.01 0.09 -0.04 2.34 2.36 1jshB1 GLY 12 H -0.11 0.14 -0.19 -0.55 8.43 7.72 1jshB1 GLY 12 HA2 -0.07 0.17 0.96 -0.51 4.01 4.56 1jshB1 GLY 12 HA3 -0.03 0.01 0.28 -0.51 4.01 3.76 1jshB1 GLY 13 H -0.05 0.10 0.14 -0.55 8.43 8.08 1jshB1 GLY 13 HA2 -0.27 0.16 0.69 -0.51 4.01 4.07 1jshB1 GLY 13 HA3 -0.07 0.03 0.31 -0.51 4.01 3.77 1jshB1 TRP 14 H 0.06 0.21 0.12 -0.55 7.97 7.81 1jshB1 TRP 14 HA -0.00 0.28 0.93 -0.75 4.62 5.07 1jshB1 TRP 14 HB2 0.01 0.01 0.10 -0.04 3.23 3.32 1jshB1 TRP 14 HB3 0.01 -0.12 -0.04 -0.04 3.23 3.03 1jshB1 TRP 14 HD1 -0.01 0.14 -0.24 -0.04 7.22 7.07 1jshB1 TRP 14 HE1 -0.01 0.03 -0.10 -0.04 10.20 10.07 1jshB1 TRP 14 HE3 0.03 -0.05 -0.17 -0.04 7.59 7.36 1jshB1 TRP 14 HZ2 0.01 0.04 -0.06 -0.04 7.44 7.39 1jshB1 TRP 14 HZ3 0.05 -0.08 -0.54 -0.04 7.13 6.51 1jshB1 TRP 14 HH2 0.05 -0.03 -0.05 -0.04 7.19 7.12 1jshB1 PRO 15 HA 0.08 0.16 0.46 -0.51 4.44 4.63 1jshB1 PRO 15 HB2 0.04 0.04 0.00 -0.04 2.28 2.33 1jshB1 PRO 15 HB3 0.06 0.04 0.05 -0.04 2.02 2.13 1jshB1 PRO 15 HG2 0.05 0.00 0.00 -0.04 2.03 2.04 1jshB1 PRO 15 HG3 0.05 0.07 0.03 -0.04 2.03 2.14 1jshB1 PRO 15 HD2 0.16 0.09 0.23 -0.04 3.68 4.11 1jshB1 PRO 15 HD3 0.13 0.22 0.07 -0.04 3.65 4.03 1jshB1 GLY 16 H 0.10 0.07 -0.29 -0.55 8.43 7.76 1jshB1 GLY 16 HA2 0.02 0.13 0.39 -0.51 4.01 4.04 1jshB1 GLY 16 HA3 -0.02 0.00 0.22 -0.51 4.01 3.70 1jshB1 LEU 17 H 0.18 0.31 -0.59 -0.55 8.37 7.72 1jshB1 LEU 17 HA 0.12 -0.00 0.49 -0.75 4.35 4.20 1jshB1 LEU 17 HB2 0.43 -0.08 -0.06 -0.04 1.64 1.90 1jshB1 LEU 17 HB3 0.21 0.18 0.14 -0.04 1.64 2.13 1jshB1 LEU 17 HG 0.13 0.01 -0.23 -0.04 1.64 1.51 1jshB1 LEU 17 HD13 0.26 -0.02 -0.39 -0.04 0.93 0.74 1jshB1 LEU 17 HD23 0.24 -0.01 -0.34 -0.04 0.89 0.74 1jshB1 VAL 18 H 0.04 0.24 0.04 -0.55 8.24 8.01 1jshB1 VAL 18 HA 0.02 0.26 0.62 -0.75 4.13 4.28 1jshB1 VAL 18 HB -0.00 0.00 0.03 -0.04 2.12 2.11 1jshB1 VAL 18 HG13 0.01 0.03 -0.09 -0.04 0.97 0.89 1jshB1 VAL 18 HG23 0.00 0.00 -0.00 -0.04 0.95 0.91 1jshB1 ALA 19 H 0.01 -0.02 -0.01 -0.55 8.40 7.83 1jshB1 ALA 19 HA -0.06 0.20 0.60 -0.75 4.34 4.32 1jshB1 ALA 19 HB3 -0.01 -0.03 0.08 -0.04 1.41 1.40 1jshB1 GLY 20 H -0.03 0.14 -0.20 -0.55 8.43 7.79 1jshB1 GLY 20 HA2 -0.38 0.22 0.60 -0.51 4.01 3.94 1jshB1 GLY 20 HA3 -0.17 -0.06 0.24 -0.51 4.01 3.50 1jshB1 TRP 21 H -0.32 0.10 0.15 -0.55 7.97 7.34 1jshB1 TRP 21 HA -0.22 0.20 0.54 -0.75 4.62 4.38 1jshB1 TRP 21 HB2 -1.11 -0.05 0.14 -0.04 3.23 2.17 1jshB1 TRP 21 HB3 -0.68 0.03 0.03 -0.04 3.23 2.57 1jshB1 TRP 21 HD1 -0.19 0.07 -0.06 -0.04 7.22 6.99 1jshB1 TRP 21 HE1 -0.12 0.03 -0.04 -0.04 10.20 10.03 1jshB1 TRP 21 HE3 -0.19 -0.03 0.05 -0.04 7.59 7.39 1jshB1 TRP 21 HZ2 -0.01 0.02 -0.02 -0.04 7.44 7.39 1jshB1 TRP 21 HZ3 0.08 -0.05 -0.35 -0.04 7.13 6.76 1jshB1 TRP 21 HH2 0.06 0.01 -0.03 -0.04 7.19 7.20 1jshB1 TYR 22 H -0.16 0.05 0.05 -0.55 8.29 7.67 1jshB1 TYR 22 HA -0.01 0.26 0.94 -0.75 4.56 5.00 1jshB1 TYR 22 HB2 0.03 -0.07 -0.02 -0.04 3.06 2.95 1jshB1 TYR 22 HB3 -0.04 0.09 0.06 -0.04 2.98 3.05 1jshB1 TYR 22 HD2 0.06 0.03 -0.26 -0.04 7.15 6.95 1jshB1 TYR 22 HE2 0.12 0.09 -0.07 -0.04 6.85 6.95 1jshB1 GLY 23 H 0.05 0.33 0.19 -0.55 8.43 8.45 1jshB1 GLY 23 HA2 0.15 -0.04 0.63 -0.51 4.01 4.24 1jshB1 GLY 23 HA3 0.27 0.09 0.31 -0.51 4.01 4.17 1jshB1 PHE 24 H 0.49 0.56 0.32 -0.55 8.34 9.16 1jshB1 PHE 24 HA 0.39 0.24 1.02 -0.75 4.62 5.52 1jshB1 PHE 24 HB2 0.15 -0.04 0.00 -0.04 3.15 3.22 1jshB1 PHE 24 HB3 0.17 0.04 -0.00 -0.04 3.06 3.23 1jshB1 PHE 24 HD2 0.13 0.01 -0.06 -0.04 7.28 7.33 1jshB1 PHE 24 HE2 0.07 -0.02 -0.04 -0.04 7.38 7.35 1jshB1 PHE 24 HZ 0.06 0.08 0.03 -0.04 7.32 7.44 1jshB1 GLN 25 H 0.37 0.32 0.19 -0.55 8.47 8.81 1jshB1 GLN 25 HA -0.10 0.34 1.06 -0.75 4.36 4.91 1jshB1 GLN 25 HB2 -1.16 -0.04 -0.09 -0.04 2.15 0.81 1jshB1 GLN 25 HB3 -0.25 -0.01 0.08 -0.04 2.02 1.80 1jshB1 GLN 25 HG2 -0.25 0.08 -0.24 -0.04 2.40 1.94 1jshB1 GLN 25 HG3 -0.41 -0.04 -0.16 -0.04 2.39 1.74 1jshB1 GLN 25 HE21 -0.36 0.01 -0.08 -0.04 6.97 6.50 1jshB1 GLN 25 HE22 -0.42 -0.04 -0.12 -0.04 7.69 7.07 1jshB1 HIS 26 H -0.17 0.52 0.33 -0.55 8.41 8.54 1jshB1 HIS 26 HA 0.04 0.21 1.00 -0.75 4.63 5.13 1jshB1 HIS 26 HB2 0.01 -0.01 0.05 -0.04 3.26 3.28 1jshB1 HIS 26 HB3 0.02 -0.01 -0.06 -0.04 3.20 3.11 1jshB1 HIS 26 HD2 -0.00 -0.04 -0.27 -0.04 6.97 6.61 1jshB1 HIS 26 HE1 -0.02 -0.01 -0.19 -0.04 7.75 7.49 1jshB1 SER 27 H 0.09 0.24 0.14 -0.55 8.46 8.39 1jshB1 SER 27 HA -0.09 0.24 0.85 -0.75 4.49 4.74 1jshB1 SER 27 HB2 0.00 -0.01 0.12 -0.04 3.95 4.02 1jshB1 SER 27 HB3 -0.02 0.03 -0.00 -0.04 3.93 3.90 1jshB1 ASN 28 H 0.06 0.56 0.21 -0.55 8.53 8.82 1jshB1 ASN 28 HA 0.05 0.21 0.69 -0.75 4.76 4.95 1jshB1 ASN 28 HB2 0.06 -0.20 0.19 -0.04 2.88 2.90 1jshB1 ASN 28 HB3 0.09 0.24 0.02 -0.04 2.79 3.10 1jshB1 ASN 28 HD21 0.03 -0.07 -0.08 -0.04 7.03 6.87 1jshB1 ASN 28 HD22 0.04 0.33 0.02 -0.04 7.74 8.09 1jshB1 ASP 29 H 0.04 0.13 0.15 -0.55 8.40 8.18 1jshB1 ASP 29 HA 0.02 0.14 0.42 -0.75 4.63 4.46 1jshB1 ASP 29 HB2 0.03 -0.09 0.13 -0.04 2.71 2.74 1jshB1 ASP 29 HB3 0.02 0.07 0.04 -0.04 2.70 2.79 1jshB1 GLN 30 H 0.04 -0.04 -0.20 -0.55 8.47 7.73 1jshB1 GLN 30 HA 0.02 0.15 0.44 -0.75 4.36 4.22 1jshB1 GLN 30 HB2 0.06 -0.02 -0.00 -0.04 2.15 2.15 1jshB1 GLN 30 HB3 0.03 0.06 0.13 -0.04 2.02 2.21 1jshB1 GLN 30 HG2 0.02 0.10 0.02 -0.04 2.40 2.49 1jshB1 GLN 30 HG3 0.03 -0.12 0.08 -0.04 2.39 2.34 1jshB1 GLN 30 HE21 0.00 -0.03 0.04 -0.04 6.97 6.94 1jshB1 GLN 30 HE22 0.01 0.11 0.04 -0.04 7.69 7.81 1jshB1 GLY 31 H 0.03 0.41 -0.55 -0.55 8.43 7.77 1jshB1 GLY 31 HA2 -0.01 0.05 0.29 -0.51 4.01 3.82 1jshB1 GLY 31 HA3 -0.00 0.22 0.94 -0.51 4.01 4.66 1jshB1 VAL 32 H -0.08 0.19 0.22 -0.55 8.24 8.02 1jshB1 VAL 32 HA -0.36 0.36 1.09 -0.75 4.13 4.46 1jshB1 VAL 32 HB -0.13 -0.03 0.09 -0.04 2.12 2.01 1jshB1 VAL 32 HG13 -0.22 0.04 -0.02 -0.04 0.97 0.73 1jshB1 VAL 32 HG23 -0.09 -0.02 -0.05 -0.04 0.95 0.75 1jshB1 GLY 33 H -0.56 0.44 0.32 -0.55 8.43 8.08 1jshB1 GLY 33 HA2 -0.16 0.06 0.50 -0.51 4.01 3.90 1jshB1 GLY 33 HA3 -0.09 0.07 0.34 -0.51 4.01 3.82 1jshB1 MET 34 H -0.08 0.27 0.23 -0.55 8.47 8.34 1jshB1 MET 34 HA 0.01 0.34 1.12 -0.75 4.52 5.24 1jshB1 MET 34 HB2 -0.12 0.04 -0.03 -0.04 2.15 2.00 1jshB1 MET 34 HB3 -0.48 -0.04 -0.07 -0.04 2.03 1.39 1jshB1 MET 34 HG2 -0.21 -0.05 -0.04 -0.04 2.63 2.28 1jshB1 MET 34 HG3 -0.06 0.06 -0.21 -0.04 2.56 2.31 1jshB1 MET 34 HE3 -1.16 0.01 -0.12 -0.04 2.10 0.79 1jshB1 ALA 35 H 0.18 0.55 0.35 -0.55 8.40 8.94 1jshB1 ALA 35 HA 0.08 0.07 0.67 -0.75 4.34 4.41 1jshB1 ALA 35 HB3 0.09 0.03 -0.01 -0.04 1.41 1.47 1jshB1 ALA 36 H 0.09 0.08 0.13 -0.55 8.40 8.15 1jshB1 ALA 36 HA 0.18 0.14 0.53 -0.75 4.34 4.43 1jshB1 ALA 36 HB3 0.04 -0.02 -0.06 -0.04 1.41 1.33 1jshB1 ASP 37 H 0.18 0.71 0.38 -0.55 8.40 9.13 1jshB1 ASP 37 HA 0.27 0.14 0.71 -0.75 4.63 5.00 1jshB1 ASP 37 HB2 0.35 0.07 0.03 -0.04 2.71 3.13 1jshB1 ASP 37 HB3 0.20 -0.03 0.10 -0.04 2.70 2.92 1jshB1 SER 38 H 0.11 0.26 0.11 -0.55 8.46 8.39 1jshB1 SER 38 HA 0.04 0.07 0.34 -0.75 4.49 4.19 1jshB1 SER 38 HB2 0.05 0.00 0.14 -0.04 3.95 4.10 1jshB1 SER 38 HB3 0.03 0.04 -0.02 -0.04 3.93 3.94 1jshB1 ASP 39 H 0.09 0.14 -0.05 -0.55 8.40 8.03 1jshB1 ASP 39 HA 0.06 0.09 0.36 -0.75 4.63 4.39 1jshB1 ASP 39 HB2 0.07 0.07 0.10 -0.04 2.71 2.91 1jshB1 ASP 39 HB3 0.10 -0.05 0.11 -0.04 2.70 2.83 1jshB1 SER 40 H 0.14 0.12 -0.12 -0.55 8.46 8.05 1jshB1 SER 40 HA 0.14 0.09 0.39 -0.75 4.49 4.34 1jshB1 SER 40 HB2 0.14 0.04 0.04 -0.04 3.95 4.13 1jshB1 SER 40 HB3 0.11 0.05 0.09 -0.04 3.93 4.13 1jshB1 THR 41 H 0.18 0.42 -0.20 -0.55 8.28 8.13 1jshB1 THR 41 HA 0.16 -0.00 0.47 -0.75 4.39 4.26 1jshB1 THR 41 HB -0.02 0.12 0.15 -0.04 4.32 4.53 1jshB1 THR 41 HG23 -0.31 -0.02 0.03 -0.04 1.22 0.88 1jshB1 GLN 42 H 0.05 0.80 0.05 -0.55 8.47 8.82 1jshB1 GLN 42 HA -0.02 0.01 0.46 -0.75 4.36 4.06 1jshB1 GLN 42 HB2 0.00 0.01 0.14 -0.04 2.15 2.27 1jshB1 GLN 42 HB3 0.03 0.08 0.12 -0.04 2.02 2.21 1jshB1 GLN 42 HG2 0.01 0.00 -0.00 -0.04 2.40 2.36 1jshB1 GLN 42 HG3 0.02 -0.02 -0.10 -0.04 2.39 2.25 1jshB1 GLN 42 HE21 -0.02 0.02 0.02 -0.04 6.97 6.95 1jshB1 GLN 42 HE22 0.01 -0.03 0.05 -0.04 7.69 7.68 1jshB1 LYS 43 H 0.10 0.52 -0.15 -0.55 8.42 8.34 1jshB1 LYS 43 HA 0.07 0.03 0.48 -0.75 4.32 4.13 1jshB1 LYS 43 HB2 0.11 0.10 0.15 -0.04 1.87 2.18 1jshB1 LYS 43 HB3 0.06 -0.04 0.04 -0.04 1.79 1.82 1jshB1 LYS 43 HG2 0.05 -0.04 0.04 -0.04 1.46 1.46 1jshB1 LYS 43 HG3 0.06 0.12 0.11 -0.04 1.46 1.71 1jshB1 LYS 43 HD2 0.05 -0.06 -0.10 -0.04 1.69 1.54 1jshB1 LYS 43 HD3 0.07 -0.03 -0.10 -0.04 1.68 1.57 1jshB1 LYS 43 HE2 0.03 -0.00 -0.03 -0.04 2.99 2.95 1jshB1 LYS 43 HE3 0.03 -0.01 -0.01 -0.04 2.99 2.97 1jshB1 ALA 44 H 0.24 0.47 -0.13 -0.55 8.40 8.42 1jshB1 ALA 44 HA 0.16 0.02 0.48 -0.75 4.34 4.25 1jshB1 ALA 44 HB3 0.49 0.02 0.14 -0.04 1.41 2.02 1jshB1 ILE 45 H 0.21 0.56 -0.07 -0.55 8.25 8.39 1jshB1 ILE 45 HA 0.39 -0.00 0.42 -0.75 4.18 4.23 1jshB1 ILE 45 HB -0.01 0.12 0.21 -0.04 1.89 2.17 1jshB1 ILE 45 HG12 -0.58 -0.04 0.06 -0.04 1.49 0.89 1jshB1 ILE 45 HG13 -0.37 0.09 0.12 -0.04 1.21 1.00 1jshB1 ILE 45 HG23 -0.02 -0.01 -0.11 -0.04 0.93 0.74 1jshB1 ILE 45 HD13 -0.37 -0.02 -0.02 -0.04 0.88 0.43 1jshB1 ASP 46 H 0.09 0.51 -0.17 -0.55 8.40 8.28 1jshB1 ASP 46 HA 0.05 0.02 0.45 -0.75 4.63 4.40 1jshB1 ASP 46 HB2 0.05 0.11 0.15 -0.04 2.71 2.98 1jshB1 ASP 46 HB3 0.03 -0.05 0.04 -0.04 2.70 2.69 1jshB1 LYS 47 H 0.08 0.47 -0.14 -0.55 8.42 8.27 1jshB1 LYS 47 HA 0.03 0.02 0.43 -0.75 4.32 4.05 1jshB1 LYS 47 HB2 0.05 0.15 0.26 -0.04 1.87 2.29 1jshB1 LYS 47 HB3 0.01 -0.02 0.02 -0.04 1.79 1.76 1jshB1 LYS 47 HG2 -0.00 -0.02 0.03 -0.04 1.46 1.42 1jshB1 LYS 47 HG3 0.01 -0.04 0.07 -0.04 1.46 1.47 1jshB1 LYS 47 HD2 0.03 0.01 0.06 -0.04 1.69 1.75 1jshB1 LYS 47 HD3 0.03 0.03 -0.01 -0.04 1.68 1.68 1jshB1 LYS 47 HE2 0.01 -0.02 0.00 -0.04 2.99 2.95 1jshB1 LYS 47 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1jshB1 ILE 48 H 0.10 0.63 0.01 -0.55 8.25 8.44 1jshB1 ILE 48 HA 0.02 0.00 0.45 -0.75 4.18 3.90 1jshB1 ILE 48 HB 0.01 0.02 0.13 -0.04 1.89 2.01 1jshB1 ILE 48 HG12 0.05 0.01 0.01 -0.04 1.49 1.52 1jshB1 ILE 48 HG13 0.08 -0.02 -0.05 -0.04 1.21 1.18 1jshB1 ILE 48 HG23 0.31 0.04 0.02 -0.04 0.93 1.26 1jshB1 ILE 48 HD13 -0.02 -0.01 0.06 -0.04 0.88 0.86 1jshB1 THR 49 H 0.10 0.58 -0.20 -0.55 8.28 8.21 1jshB1 THR 49 HA 0.06 -0.01 0.44 -0.75 4.39 4.13 1jshB1 THR 49 HB 0.05 0.10 0.19 -0.04 4.32 4.62 1jshB1 THR 49 HG23 0.03 -0.03 -0.05 -0.04 1.22 1.14 1jshB1 SER 50 H 0.04 0.56 -0.21 -0.55 8.46 8.31 1jshB1 SER 50 HA 0.02 -0.02 0.44 -0.75 4.49 4.18 1jshB1 SER 50 HB2 0.02 0.21 0.23 -0.04 3.95 4.38 1jshB1 SER 50 HB3 0.02 -0.08 0.02 -0.04 3.93 3.85 1jshB1 LYS 51 H 0.02 0.52 -0.03 -0.55 8.42 8.38 1jshB1 LYS 51 HA 0.01 -0.01 0.39 -0.75 4.32 3.96 1jshB1 LYS 51 HB2 0.00 0.02 0.12 -0.04 1.87 1.98 1jshB1 LYS 51 HB3 0.01 0.09 0.17 -0.04 1.79 2.02 1jshB1 LYS 51 HG2 0.01 -0.02 -0.15 -0.04 1.46 1.26 1jshB1 LYS 51 HG3 0.00 -0.02 0.04 -0.04 1.46 1.44 1jshB1 LYS 51 HD2 -0.01 0.01 -0.03 -0.04 1.69 1.62 1jshB1 LYS 51 HD3 -0.00 -0.02 -0.02 -0.04 1.68 1.59 1jshB1 LYS 51 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1jshB1 LYS 51 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1jshB1 VAL 52 H 0.03 0.65 -0.16 -0.55 8.24 8.21 1jshB1 VAL 52 HA 0.02 -0.01 0.41 -0.75 4.13 3.80 1jshB1 VAL 52 HB 0.03 0.14 0.21 -0.04 2.12 2.47 1jshB1 VAL 52 HG13 0.02 -0.02 -0.08 -0.04 0.97 0.85 1jshB1 VAL 52 HG23 0.04 0.04 0.06 -0.04 0.95 1.05 1jshB1 ASN 53 H 0.02 0.59 -0.04 -0.55 8.53 8.55 1jshB1 ASN 53 HA 0.01 -0.02 0.40 -0.75 4.76 4.40 1jshB1 ASN 53 HB2 0.02 0.10 0.20 -0.04 2.88 3.15 1jshB1 ASN 53 HB3 0.01 -0.06 0.03 -0.04 2.79 2.73 1jshB1 ASN 53 HD21 0.02 -0.06 -0.02 -0.04 7.03 6.93 1jshB1 ASN 53 HD22 0.02 -0.03 -0.03 -0.04 7.74 7.66 1jshB1 ASN 54 H 0.02 0.76 -0.04 -0.55 8.53 8.72 1jshB1 ASN 54 HA 0.01 -0.00 0.46 -0.75 4.76 4.47 1jshB1 ASN 54 HB2 0.02 0.09 0.14 -0.04 2.88 3.09 1jshB1 ASN 54 HB3 0.02 -0.05 0.02 -0.04 2.79 2.74 1jshB1 ASN 54 HD21 0.01 -0.06 -0.03 -0.04 7.03 6.91 1jshB1 ASN 54 HD22 0.01 -0.00 -0.14 -0.04 7.74 7.58 1jshB1 ILE 55 H 0.01 0.65 -0.13 -0.55 8.25 8.23 1jshB1 ILE 55 HA 0.02 -0.01 0.43 -0.75 4.18 3.87 1jshB1 ILE 55 HB 0.01 0.14 0.23 -0.04 1.89 2.23 1jshB1 ILE 55 HG12 0.02 -0.06 0.03 -0.04 1.49 1.44 1jshB1 ILE 55 HG13 0.01 0.14 0.10 -0.04 1.21 1.42 1jshB1 ILE 55 HG23 0.01 -0.02 -0.14 -0.04 0.93 0.74 1jshB1 ILE 55 HD13 0.01 -0.03 -0.06 -0.04 0.88 0.76 1jshB1 VAL 56 H 0.01 0.70 -0.00 -0.55 8.24 8.39 1jshB1 VAL 56 HA -0.01 -0.01 0.36 -0.75 4.13 3.72 1jshB1 VAL 56 HB 0.00 0.11 0.18 -0.04 2.12 2.37 1jshB1 VAL 56 HG13 -0.01 -0.02 -0.11 -0.04 0.97 0.79 1jshB1 VAL 56 HG23 0.00 0.04 0.04 -0.04 0.95 0.99 1jshB1 ASP 57 H 0.00 0.69 -0.11 -0.55 8.40 8.43 1jshB1 ASP 57 HA -0.01 -0.01 0.43 -0.75 4.63 4.29 1jshB1 ASP 57 HB2 0.00 -0.00 0.11 -0.04 2.71 2.78 1jshB1 ASP 57 HB3 0.01 0.06 0.15 -0.04 2.70 2.88 1jshB1 LYS 58 H 0.01 0.64 -0.12 -0.55 8.42 8.40 1jshB1 LYS 58 HA 0.02 0.03 0.57 -0.75 4.32 4.18 1jshB1 LYS 58 HB2 0.03 0.27 0.20 -0.04 1.87 2.33 1jshB1 LYS 58 HB3 0.05 -0.02 0.00 -0.04 1.79 1.78 1jshB1 LYS 58 HG2 0.05 -0.05 0.02 -0.04 1.46 1.44 1jshB1 LYS 58 HG3 0.06 -0.03 0.10 -0.04 1.46 1.55 1jshB1 LYS 58 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 1jshB1 LYS 58 HD3 0.03 0.01 0.02 -0.04 1.68 1.69 1jshB1 LYS 58 HE2 0.04 -0.03 0.01 -0.04 2.99 2.97 1jshB1 LYS 58 HE3 0.04 -0.01 0.02 -0.04 2.99 3.01 1jshB1 MET 59 H -0.00 0.49 -0.14 -0.55 8.47 8.27 1jshB1 MET 59 HA -0.06 0.18 0.99 -0.75 4.52 4.88 1jshB1 MET 59 HB2 -0.00 0.13 0.07 -0.04 2.15 2.31 1jshB1 MET 59 HB3 -0.02 -0.07 0.11 -0.04 2.03 2.01 1jshB1 MET 59 HG2 0.07 -0.04 -0.22 -0.04 2.63 2.39 1jshB1 MET 59 HG3 0.05 -0.04 -0.01 -0.04 2.56 2.52 1jshB1 MET 59 HE3 0.08 0.02 0.09 -0.04 2.10 2.25 1jshB1 ASN 60 H -0.05 0.38 -0.09 -0.55 8.53 8.23 1jshB1 ASN 60 HA -0.10 0.11 0.56 -0.75 4.76 4.58 1jshB1 ASN 60 HB2 -0.06 -0.11 0.16 -0.04 2.88 2.84 1jshB1 ASN 60 HB3 -0.04 0.05 0.13 -0.04 2.79 2.89 1jshB1 ASN 60 HD21 -0.02 -0.05 -0.01 -0.04 7.03 6.90 1jshB1 ASN 60 HD22 -0.03 -0.08 -0.04 -0.04 7.74 7.56 1jshB1 LYS 61 H -0.14 0.14 -0.50 -0.55 8.42 7.36 1jshB1 LYS 61 HA -0.11 -0.00 0.58 -0.75 4.32 4.04 1jshB1 LYS 61 HB2 -0.07 0.00 0.04 -0.04 1.87 1.80 1jshB1 LYS 61 HB3 -0.17 0.03 0.06 -0.04 1.79 1.67 1jshB1 LYS 61 HG2 -0.10 0.19 -0.21 -0.04 1.46 1.30 1jshB1 LYS 61 HG3 -0.06 -0.08 0.05 -0.04 1.46 1.33 1jshB1 LYS 61 HD2 -0.01 -0.02 0.01 -0.04 1.69 1.63 1jshB1 LYS 61 HD3 -0.01 -0.01 -0.01 -0.04 1.68 1.61 1jshB1 LYS 61 HE2 0.02 0.03 0.00 -0.04 2.99 3.00 1jshB1 LYS 61 HE3 -0.00 -0.03 0.01 -0.04 2.99 2.93 1jshB1 GLN 62 H -0.13 0.06 0.19 -0.55 8.47 8.05 1jshB1 GLN 62 HA -0.33 0.12 0.53 -0.75 4.36 3.92 1jshB1 GLN 62 HB2 -0.22 0.01 0.09 -0.04 2.15 1.99 1jshB1 GLN 62 HB3 -0.15 0.04 0.11 -0.04 2.02 1.99 1jshB1 GLN 62 HG2 -0.08 -0.05 -0.01 -0.04 2.40 2.22 1jshB1 GLN 62 HG3 -0.09 -0.03 -0.39 -0.04 2.39 1.85 1jshB1 GLN 62 HE21 -0.05 -0.02 -0.03 -0.04 6.97 6.83 1jshB1 GLN 62 HE22 -0.06 -0.01 -0.11 -0.04 7.69 7.47 1jshB1 TYR 63 H -0.61 0.22 0.20 -0.55 8.29 7.55 1jshB1 TYR 63 HA -0.04 0.16 0.80 -0.75 4.56 4.73 1jshB1 TYR 63 HB2 0.05 -0.01 0.04 -0.04 3.06 3.10 1jshB1 TYR 63 HB3 -0.08 0.08 -0.01 -0.04 2.98 2.93 1jshB1 TYR 63 HD2 -0.29 0.03 -0.23 -0.04 7.15 6.61 1jshB1 TYR 63 HE2 0.02 -0.00 -0.04 -0.04 6.85 6.79 1jshB1 GLY 64 H 0.14 0.17 0.10 -0.55 8.43 8.30 1jshB1 GLY 64 HA2 0.05 0.17 0.90 -0.51 4.01 4.62 1jshB1 GLY 64 HA3 0.06 0.01 0.27 -0.51 4.01 3.84 1jshB1 ILE 65 H 0.07 0.28 0.14 -0.55 8.25 8.19 1jshB1 ILE 65 HA 0.09 0.16 0.92 -0.75 4.18 4.60 1jshB1 ILE 65 HB 0.11 0.01 0.10 -0.04 1.89 2.07 1jshB1 ILE 65 HG12 0.13 0.05 -0.07 -0.04 1.49 1.55 1jshB1 ILE 65 HG13 0.32 -0.04 -0.41 -0.04 1.21 1.04 1jshB1 ILE 65 HG23 0.07 -0.01 -0.19 -0.04 0.93 0.76 1jshB1 ILE 65 HD13 0.16 -0.00 -0.02 -0.04 0.88 0.98 1jshB1 ILE 66 H -0.05 0.20 0.11 -0.55 8.25 7.96 1jshB1 ILE 66 HA -0.13 0.16 0.79 -0.75 4.18 4.24 1jshB1 ILE 66 HB -0.65 -0.01 0.09 -0.04 1.89 1.29 1jshB1 ILE 66 HG12 -0.08 0.05 -0.08 -0.04 1.49 1.35 1jshB1 ILE 66 HG13 -0.04 -0.05 -0.21 -0.04 1.21 0.87 1jshB1 ILE 66 HG23 -0.34 -0.00 -0.20 -0.04 0.93 0.35 1jshB1 ILE 66 HD13 0.02 0.01 -0.04 -0.04 0.88 0.83 1jshB1 ASP 67 H -0.13 0.19 0.07 -0.55 8.40 7.98 1jshB1 ASP 67 HA -0.04 0.11 0.52 -0.75 4.63 4.47 1jshB1 ASP 67 HB2 -0.03 0.02 0.10 -0.04 2.71 2.76 1jshB1 ASP 67 HB3 -0.05 -0.02 0.20 -0.04 2.70 2.79 1jshB1 HIS 68 H -0.22 0.42 0.05 -0.55 8.41 8.11 1jshB1 HIS 68 HA -0.17 -0.00 0.31 -0.75 4.63 4.01 1jshB1 HIS 68 HB2 -0.32 -0.02 0.00 -0.04 3.26 2.89 1jshB1 HIS 68 HB3 -0.49 0.04 0.00 -0.04 3.20 2.71 1jshB1 HIS 68 HD2 -0.07 -0.00 -0.01 -0.04 6.97 6.84 1jshB1 HIS 68 HE1 0.05 -0.02 0.07 -0.04 7.75 7.81 1jshB1 GLU 69 H -0.20 0.10 0.17 -0.55 8.60 8.12 1jshB1 GLU 69 HA -0.15 0.16 0.73 -0.75 4.29 4.26 1jshB1 GLU 69 HB2 -0.11 -0.04 0.10 -0.04 2.09 1.99 1jshB1 GLU 69 HB3 -0.07 0.02 0.01 -0.04 1.99 1.90 1jshB1 GLU 69 HG2 -0.05 0.06 -0.01 -0.04 2.34 2.30 1jshB1 GLU 69 HG3 -0.08 0.01 0.01 -0.04 2.34 2.24 1jshB1 PHE 70 H 0.03 0.26 0.17 -0.55 8.34 8.25 1jshB1 PHE 70 HA 0.02 0.13 0.89 -0.75 4.62 4.90 1jshB1 PHE 70 HB2 0.02 0.02 0.02 -0.04 3.15 3.17 1jshB1 PHE 70 HB3 0.01 -0.00 0.02 -0.04 3.06 3.05 1jshB1 PHE 70 HD2 0.02 -0.01 -0.04 -0.04 7.28 7.21 1jshB1 PHE 70 HE2 0.02 0.02 -0.08 -0.04 7.38 7.29 1jshB1 PHE 70 HZ 0.03 -0.00 -0.08 -0.04 7.32 7.22 1jshB1 SER 71 H 0.15 0.09 0.09 -0.55 8.46 8.25 1jshB1 SER 71 HA 0.06 0.20 0.53 -0.75 4.49 4.52 1jshB1 SER 71 HB2 0.04 -0.01 0.15 -0.04 3.95 4.09 1jshB1 SER 71 HB3 0.05 0.10 0.08 -0.04 3.93 4.11 1jshB1 GLU 72 H 0.04 0.18 0.15 -0.55 8.60 8.42 1jshB1 GLU 72 HA 0.04 0.14 0.38 -0.75 4.29 4.09 1jshB1 GLU 72 HB2 0.02 -0.02 0.08 -0.04 2.09 2.14 1jshB1 GLU 72 HB3 0.02 0.05 0.07 -0.04 1.99 2.09 1jshB1 GLU 72 HG2 0.02 -0.05 0.14 -0.04 2.34 2.41 1jshB1 GLU 72 HG3 0.02 0.05 0.06 -0.04 2.34 2.43 1jshB1 ILE 73 H 0.03 0.07 -0.23 -0.55 8.25 7.57 1jshB1 ILE 73 HA 0.01 0.23 0.83 -0.75 4.18 4.49 1jshB1 ILE 73 HB 0.01 0.03 0.22 -0.04 1.89 2.11 1jshB1 ILE 73 HG12 0.02 -0.09 0.03 -0.04 1.49 1.41 1jshB1 ILE 73 HG13 0.03 0.01 -0.12 -0.04 1.21 1.08 1jshB1 ILE 73 HG23 0.01 0.01 -0.02 -0.04 0.93 0.89 1jshB1 ILE 73 HD13 0.01 0.02 0.02 -0.04 0.88 0.90 1jshB1 GLU 74 H 0.04 0.54 -0.61 -0.55 8.60 8.03 1jshB1 GLU 74 HA -0.00 0.19 0.89 -0.75 4.29 4.62 1jshB1 GLU 74 HB2 0.17 0.07 0.09 -0.04 2.09 2.38 1jshB1 GLU 74 HB3 0.08 -0.04 0.20 -0.04 1.99 2.20 1jshB1 GLU 74 HG2 0.06 0.12 -0.05 -0.04 2.34 2.43 1jshB1 GLU 74 HG3 0.07 -0.11 -0.30 -0.04 2.34 1.96 1jshB1 THR 75 H -0.02 0.24 -0.16 -0.55 8.28 7.80 1jshB1 THR 75 HA -0.06 0.14 0.43 -0.75 4.39 4.14 1jshB1 THR 75 HB -0.03 0.04 0.06 -0.04 4.32 4.35 1jshB1 THR 75 HG23 -0.00 0.04 0.09 -0.04 1.22 1.31 1jshB1 ARG 76 H -0.06 0.12 -0.16 -0.55 8.46 7.81 1jshB1 ARG 76 HA -0.07 0.14 0.51 -0.75 4.34 4.16 1jshB1 ARG 76 HB2 -0.05 -0.02 0.07 -0.04 1.90 1.86 1jshB1 ARG 76 HB3 -0.05 0.06 -0.01 -0.04 1.80 1.76 1jshB1 ARG 76 HG2 -0.03 0.05 0.01 -0.04 1.67 1.66 1jshB1 ARG 76 HG3 -0.03 -0.06 0.01 -0.04 1.67 1.55 1jshB1 ARG 76 HD2 -0.03 0.03 0.00 -0.04 3.22 3.19 1jshB1 ARG 76 HD3 -0.02 0.04 0.01 -0.04 3.22 3.20 1jshB1 LEU 77 H -0.13 0.07 -0.20 -0.55 8.37 7.57 1jshB1 LEU 77 HA -0.15 0.07 0.39 -0.75 4.35 3.91 1jshB1 LEU 77 HB2 -0.07 -0.00 0.11 -0.04 1.64 1.63 1jshB1 LEU 77 HB3 -0.22 0.09 0.12 -0.04 1.64 1.59 1jshB1 LEU 77 HG -0.20 0.03 -0.16 -0.04 1.64 1.27 1jshB1 LEU 77 HD13 -0.03 -0.01 0.05 -0.04 0.93 0.91 1jshB1 LEU 77 HD23 0.15 0.01 0.02 -0.04 0.89 1.02 1jshB1 ASN 78 H -0.45 0.44 -0.28 -0.55 8.53 7.70 1jshB1 ASN 78 HA -1.25 0.04 0.37 -0.75 4.76 3.16 1jshB1 ASN 78 HB2 -0.41 0.08 0.10 -0.04 2.88 2.61 1jshB1 ASN 78 HB3 -0.21 0.12 0.15 -0.04 2.79 2.81 1jshB1 ASN 78 HD21 0.07 0.00 -0.03 -0.04 7.03 7.03 1jshB1 ASN 78 HD22 0.00 -0.01 -0.01 -0.04 7.74 7.68 1jshB1 MET 79 H -0.17 0.45 -0.19 -0.55 8.47 8.01 1jshB1 MET 79 HA -0.07 0.03 0.48 -0.75 4.52 4.21 1jshB1 MET 79 HB2 -0.08 0.09 0.20 -0.04 2.15 2.32 1jshB1 MET 79 HB3 -0.05 -0.04 0.02 -0.04 2.03 1.92 1jshB1 MET 79 HG2 -0.04 -0.03 0.05 -0.04 2.63 2.57 1jshB1 MET 79 HG3 -0.06 0.17 0.11 -0.04 2.56 2.73 1jshB1 MET 79 HE3 -0.04 0.00 -0.09 -0.04 2.10 1.93 1jshB1 ILE 80 H -0.12 0.56 -0.10 -0.55 8.25 8.03 1jshB1 ILE 80 HA -0.04 0.02 0.45 -0.75 4.18 3.85 1jshB1 ILE 80 HB -0.08 0.08 0.17 -0.04 1.89 2.01 1jshB1 ILE 80 HG12 -0.04 -0.03 0.03 -0.04 1.49 1.42 1jshB1 ILE 80 HG13 -0.07 0.16 0.08 -0.04 1.21 1.35 1jshB1 ILE 80 HG23 -0.03 -0.01 -0.07 -0.04 0.93 0.78 1jshB1 ILE 80 HD13 -0.04 -0.03 -0.06 -0.04 0.88 0.71 1jshB1 ASN 81 H -0.13 0.58 -0.16 -0.55 8.53 8.27 1jshB1 ASN 81 HA 0.03 0.00 0.45 -0.75 4.76 4.50 1jshB1 ASN 81 HB2 0.04 0.03 0.12 -0.04 2.88 3.03 1jshB1 ASN 81 HB3 0.01 0.14 0.15 -0.04 2.79 3.05 1jshB1 ASN 81 HD21 0.35 0.02 0.03 -0.04 7.03 7.38 1jshB1 ASN 81 HD22 0.37 0.06 -0.03 -0.04 7.74 8.09 1jshB1 ASN 82 H -0.03 0.53 -0.11 -0.55 8.53 8.38 1jshB1 ASN 82 HA 0.04 -0.00 0.43 -0.75 4.76 4.48 1jshB1 ASN 82 HB2 -0.01 0.11 0.19 -0.04 2.88 3.13 1jshB1 ASN 82 HB3 0.01 -0.05 0.01 -0.04 2.79 2.72 1jshB1 ASN 82 HD21 0.03 -0.04 -0.03 -0.04 7.03 6.95 1jshB1 ASN 82 HD22 -0.01 -0.03 -0.02 -0.04 7.74 7.64 1jshB1 LYS 83 H -0.02 0.56 -0.21 -0.55 8.42 8.20 1jshB1 LYS 83 HA -0.01 -0.01 0.41 -0.75 4.32 3.95 1jshB1 LYS 83 HB2 -0.02 -0.00 0.13 -0.04 1.87 1.93 1jshB1 LYS 83 HB3 -0.02 0.19 0.23 -0.04 1.79 2.15 1jshB1 LYS 83 HG2 -0.02 0.01 -0.22 -0.04 1.46 1.18 1jshB1 LYS 83 HG3 -0.02 -0.06 0.01 -0.04 1.46 1.35 1jshB1 LYS 83 HD2 -0.02 -0.02 -0.01 -0.04 1.69 1.59 1jshB1 LYS 83 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 1jshB1 LYS 83 HE2 -0.03 0.03 0.07 -0.04 2.99 3.03 1jshB1 LYS 83 HE3 -0.02 0.00 0.02 -0.04 2.99 2.95 1jshB1 ILE 84 H 0.00 0.49 -0.12 -0.55 8.25 8.08 1jshB1 ILE 84 HA -0.01 -0.01 0.39 -0.75 4.18 3.80 1jshB1 ILE 84 HB 0.04 0.11 0.22 -0.04 1.89 2.22 1jshB1 ILE 84 HG12 0.00 -0.06 0.07 -0.04 1.49 1.46 1jshB1 ILE 84 HG13 0.00 0.34 0.21 -0.04 1.21 1.72 1jshB1 ILE 84 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 1jshB1 ILE 84 HD13 0.02 -0.03 0.01 -0.04 0.88 0.84 1jshB1 ASP 85 H 0.04 0.59 -0.00 -0.55 8.40 8.47 1jshB1 ASP 85 HA 0.01 -0.01 0.41 -0.75 4.63 4.29 1jshB1 ASP 85 HB2 0.05 0.09 0.17 -0.04 2.71 2.99 1jshB1 ASP 85 HB3 0.06 -0.04 0.01 -0.04 2.70 2.69 1jshB1 ASP 86 H 0.01 0.78 -0.08 -0.55 8.40 8.57 1jshB1 ASP 86 HA 0.03 -0.01 0.44 -0.75 4.63 4.33 1jshB1 ASP 86 HB2 0.00 0.10 0.16 -0.04 2.71 2.94 1jshB1 ASP 86 HB3 0.01 -0.07 0.03 -0.04 2.70 2.63 1jshB1 GLN 87 H -0.02 0.63 -0.07 -0.55 8.47 8.46 1jshB1 GLN 87 HA -0.03 -0.00 0.58 -0.75 4.36 4.16 1jshB1 GLN 87 HB2 -0.04 0.14 0.18 -0.04 2.15 2.40 1jshB1 GLN 87 HB3 -0.06 -0.06 0.04 -0.04 2.02 1.90 1jshB1 GLN 87 HG2 -0.03 0.11 0.08 -0.04 2.40 2.52 1jshB1 GLN 87 HG3 -0.04 -0.03 0.02 -0.04 2.39 2.30 1jshB1 GLN 87 HE21 -0.03 -0.01 -0.05 -0.04 6.97 6.85 1jshB1 GLN 87 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.56 1jshB1 ILE 88 H -0.05 0.69 -0.01 -0.55 8.25 8.33 1jshB1 ILE 88 HA -0.10 -0.00 0.44 -0.75 4.18 3.76 1jshB1 ILE 88 HB -0.15 0.11 0.18 -0.04 1.89 1.99 1jshB1 ILE 88 HG12 -0.04 -0.05 0.05 -0.04 1.49 1.40 1jshB1 ILE 88 HG13 -0.05 0.17 0.10 -0.04 1.21 1.40 1jshB1 ILE 88 HG23 -0.54 -0.02 -0.11 -0.04 0.93 0.23 1jshB1 ILE 88 HD13 -0.01 -0.03 -0.09 -0.04 0.88 0.71 1jshB1 GLN 89 H -0.03 0.56 -0.16 -0.55 8.47 8.29 1jshB1 GLN 89 HA 0.15 0.01 0.41 -0.75 4.36 4.19 1jshB1 GLN 89 HB2 0.09 0.06 0.14 -0.04 2.15 2.40 1jshB1 GLN 89 HB3 0.06 0.11 0.18 -0.04 2.02 2.32 1jshB1 GLN 89 HG2 0.13 -0.04 -0.13 -0.04 2.40 2.32 1jshB1 GLN 89 HG3 0.21 -0.02 0.04 -0.04 2.39 2.58 1jshB1 GLN 89 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.97 1jshB1 GLN 89 HE22 0.08 -0.02 -0.04 -0.04 7.69 7.68 1jshB1 ASP 90 H 0.02 0.69 0.04 -0.55 8.40 8.60 1jshB1 ASP 90 HA 0.07 -0.01 0.44 -0.75 4.63 4.38 1jshB1 ASP 90 HB2 -0.01 0.05 0.21 -0.04 2.71 2.92 1jshB1 ASP 90 HB3 -0.00 -0.05 0.02 -0.04 2.70 2.62 1jshB1 ILE 91 H -0.04 0.76 -0.12 -0.55 8.25 8.30 1jshB1 ILE 91 HA -0.05 0.01 0.52 -0.75 4.18 3.90 1jshB1 ILE 91 HB -0.27 0.12 0.20 -0.04 1.89 1.91 1jshB1 ILE 91 HG12 -0.16 -0.06 0.05 -0.04 1.49 1.28 1jshB1 ILE 91 HG13 -0.11 -0.00 0.10 -0.04 1.21 1.16 1jshB1 ILE 91 HG23 -0.41 -0.02 -0.08 -0.04 0.93 0.38 1jshB1 ILE 91 HD13 -0.15 -0.02 -0.04 -0.04 0.88 0.63 1jshB1 TRP 92 H 0.08 0.62 0.02 -0.55 7.97 8.15 1jshB1 TRP 92 HA 0.08 0.00 0.48 -0.75 4.62 4.43 1jshB1 TRP 92 HB2 0.10 0.16 0.21 -0.04 3.23 3.66 1jshB1 TRP 92 HB3 0.18 -0.02 0.04 -0.04 3.23 3.39 1jshB1 TRP 92 HD1 -0.33 0.05 0.04 -0.04 7.22 6.93 1jshB1 TRP 92 HE1 0.00 -0.05 0.01 -0.04 10.20 10.12 1jshB1 TRP 92 HE3 0.07 -0.08 0.10 -0.04 7.59 7.65 1jshB1 TRP 92 HZ2 0.05 -0.03 0.00 -0.04 7.44 7.43 1jshB1 TRP 92 HZ3 0.04 -0.00 0.02 -0.04 7.13 7.15 1jshB1 TRP 92 HH2 0.04 0.01 0.02 -0.04 7.19 7.22 1jshB1 THR 93 H 0.24 0.69 -0.11 -0.55 8.28 8.55 1jshB1 THR 93 HA 0.18 0.01 0.44 -0.75 4.39 4.26 1jshB1 THR 93 HB 0.14 0.08 0.15 -0.04 4.32 4.64 1jshB1 THR 93 HG23 0.09 -0.03 -0.05 -0.04 1.22 1.19 1jshB1 TYR 94 H 0.21 0.51 -0.25 -0.55 8.29 8.21 1jshB1 TYR 94 HA 0.03 -0.04 0.46 -0.75 4.56 4.26 1jshB1 TYR 94 HB2 -0.00 0.02 0.18 -0.04 3.06 3.21 1jshB1 TYR 94 HB3 -0.03 0.20 0.28 -0.04 2.98 3.40 1jshB1 TYR 94 HD2 -0.03 0.03 -0.02 -0.04 7.15 7.10 1jshB1 TYR 94 HE2 -0.02 -0.01 -0.02 -0.04 6.85 6.76 1jshB1 ASN 95 H 0.16 0.64 -0.01 -0.55 8.53 8.76 1jshB1 ASN 95 HA -0.11 -0.03 0.40 -0.75 4.76 4.26 1jshB1 ASN 95 HB2 0.27 0.11 0.20 -0.04 2.88 3.42 1jshB1 ASN 95 HB3 0.14 -0.04 0.04 -0.04 2.79 2.89 1jshB1 ASN 95 HD21 -0.52 -0.06 -0.04 -0.04 7.03 6.37 1jshB1 ASN 95 HD22 -0.77 0.01 -0.01 -0.04 7.74 6.94 1jshB1 ALA 96 H 0.16 0.64 -0.15 -0.55 8.40 8.51 1jshB1 ALA 96 HA 0.08 0.01 0.41 -0.75 4.34 4.08 1jshB1 ALA 96 HB3 0.10 0.02 0.14 -0.04 1.41 1.63 1jshB1 GLU 97 H 0.00 0.70 0.03 -0.55 8.60 8.79 1jshB1 GLU 97 HA -0.02 -0.01 0.42 -0.75 4.29 3.92 1jshB1 GLU 97 HB2 -0.05 0.11 0.22 -0.04 2.09 2.33 1jshB1 GLU 97 HB3 -0.03 -0.07 0.03 -0.04 1.99 1.87 1jshB1 GLU 97 HG2 0.01 -0.06 0.07 -0.04 2.34 2.32 1jshB1 GLU 97 HG3 0.03 0.13 0.12 -0.04 2.34 2.58 1jshB1 LEU 98 H -0.27 0.73 -0.05 -0.55 8.37 8.23 1jshB1 LEU 98 HA -0.13 -0.04 0.46 -0.75 4.35 3.88 1jshB1 LEU 98 HB2 -0.56 0.23 0.16 -0.04 1.64 1.42 1jshB1 LEU 98 HB3 -0.23 -0.05 -0.01 -0.04 1.64 1.31 1jshB1 LEU 98 HG -0.65 -0.01 0.02 -0.04 1.64 0.97 1jshB1 LEU 98 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 1jshB1 LEU 98 HD23 -0.35 0.02 0.02 -0.04 0.89 0.54 1jshB1 LEU 99 H -0.08 0.68 -0.11 -0.55 8.37 8.32 1jshB1 LEU 99 HA -0.03 -0.03 0.43 -0.75 4.35 3.97 1jshB1 LEU 99 HB2 0.01 0.06 0.16 -0.04 1.64 1.83 1jshB1 LEU 99 HB3 0.01 0.14 0.20 -0.04 1.64 1.95 1jshB1 LEU 99 HG 0.01 -0.05 -0.19 -0.04 1.64 1.36 1jshB1 LEU 99 HD13 0.01 -0.03 0.06 -0.04 0.93 0.94 1jshB1 LEU 99 HD23 0.04 0.00 -0.01 -0.04 0.89 0.89 1jshB1 VAL 100 H -0.02 0.55 -0.13 -0.55 8.24 8.08 1jshB1 VAL 100 HA -0.01 -0.00 0.46 -0.75 4.13 3.82 1jshB1 VAL 100 HB -0.01 0.16 0.19 -0.04 2.12 2.42 1jshB1 VAL 100 HG13 -0.00 -0.02 -0.09 -0.04 0.97 0.81 1jshB1 VAL 100 HG23 0.00 0.02 0.05 -0.04 0.95 0.98 1jshB1 LEU 101 H -0.03 0.63 0.04 -0.55 8.37 8.46 1jshB1 LEU 101 HA -0.01 0.01 0.45 -0.75 4.35 4.04 1jshB1 LEU 101 HB2 -0.04 0.05 0.17 -0.04 1.64 1.78 1jshB1 LEU 101 HB3 -0.02 -0.05 0.03 -0.04 1.64 1.56 1jshB1 LEU 101 HG -0.03 0.24 0.09 -0.04 1.64 1.90 1jshB1 LEU 101 HD13 -0.02 -0.02 -0.02 -0.04 0.93 0.83 1jshB1 LEU 101 HD23 -0.01 -0.02 0.02 -0.04 0.89 0.84 1jshB1 LEU 102 H -0.03 0.73 -0.05 -0.55 8.37 8.47 1jshB1 LEU 102 HA -0.01 -0.00 0.49 -0.75 4.35 4.07 1jshB1 LEU 102 HB2 -0.03 0.29 0.21 -0.04 1.64 2.07 1jshB1 LEU 102 HB3 -0.01 -0.06 0.00 -0.04 1.64 1.53 1jshB1 LEU 102 HG -0.01 -0.05 0.05 -0.04 1.64 1.58 1jshB1 LEU 102 HD13 -0.02 0.01 0.00 -0.04 0.93 0.88 1jshB1 LEU 102 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.81 1jshB1 GLU 103 H -0.01 0.74 -0.01 -0.55 8.60 8.77 1jshB1 GLU 103 HA -0.01 -0.02 0.54 -0.75 4.29 4.05 1jshB1 GLU 103 HB2 -0.01 0.18 0.19 -0.04 2.09 2.42 1jshB1 GLU 103 HB3 -0.01 -0.09 0.04 -0.04 1.99 1.89 1jshB1 GLU 103 HG2 -0.00 0.12 0.13 -0.04 2.34 2.55 1jshB1 GLU 103 HG3 0.00 -0.02 0.03 -0.04 2.34 2.31 1jshB1 ASN 104 H -0.01 0.65 -0.20 -0.55 8.53 8.42 1jshB1 ASN 104 HA -0.01 -0.04 0.41 -0.75 4.76 4.37 1jshB1 ASN 104 HB2 -0.01 0.18 0.22 -0.04 2.88 3.23 1jshB1 ASN 104 HB3 -0.01 -0.09 0.03 -0.04 2.79 2.69 1jshB1 ASN 104 HD21 -0.00 -0.07 -0.03 -0.04 7.03 6.89 1jshB1 ASN 104 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 1jshB1 GLN 105 H -0.01 0.44 -0.29 -0.55 8.47 8.06 1jshB1 GLN 105 HA -0.00 0.01 0.45 -0.75 4.36 4.06 1jshB1 GLN 105 HB2 -0.01 0.08 0.16 -0.04 2.15 2.35 1jshB1 GLN 105 HB3 -0.00 0.16 0.18 -0.04 2.02 2.32 1jshB1 GLN 105 HG2 -0.00 0.01 0.03 -0.04 2.40 2.39 1jshB1 GLN 105 HG3 0.00 -0.06 -0.10 -0.04 2.39 2.19 1jshB1 GLN 105 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 1jshB1 GLN 105 HE22 -0.01 0.03 0.03 -0.04 7.69 7.70 1jshB1 LYS 106 H -0.01 0.44 -0.08 -0.55 8.42 8.22 1jshB1 LYS 106 HA 0.01 -0.02 0.42 -0.75 4.32 3.98 1jshB1 LYS 106 HB2 -0.01 0.13 0.20 -0.04 1.87 2.15 1jshB1 LYS 106 HB3 -0.01 -0.06 0.04 -0.04 1.79 1.72 1jshB1 LYS 106 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 1jshB1 LYS 106 HG3 0.00 0.17 0.13 -0.04 1.46 1.72 1jshB1 LYS 106 HD2 -0.00 0.00 0.02 -0.04 1.69 1.67 1jshB1 LYS 106 HD3 0.00 -0.04 0.01 -0.04 1.68 1.62 1jshB1 LYS 106 HE2 0.00 -0.03 -0.01 -0.04 2.99 2.92 1jshB1 LYS 106 HE3 -0.00 0.06 -0.06 -0.04 2.99 2.94 1jshB1 THR 107 H -0.03 0.75 -0.08 -0.55 8.28 8.37 1jshB1 THR 107 HA -0.13 -0.02 0.44 -0.75 4.39 3.93 1jshB1 THR 107 HB -0.03 0.12 0.18 -0.04 4.32 4.56 1jshB1 THR 107 HG23 -0.07 -0.02 -0.07 -0.04 1.22 1.02 1jshB1 LEU 108 H -0.01 0.64 -0.07 -0.55 8.37 8.39 1jshB1 LEU 108 HA 0.07 -0.01 0.44 -0.75 4.35 4.09 1jshB1 LEU 108 HB2 0.00 0.13 0.20 -0.04 1.64 1.93 1jshB1 LEU 108 HB3 -0.00 -0.06 0.06 -0.04 1.64 1.59 1jshB1 LEU 108 HG -0.01 0.27 0.16 -0.04 1.64 2.03 1jshB1 LEU 108 HD13 -0.01 -0.02 -0.00 -0.04 0.93 0.86 1jshB1 LEU 108 HD23 -0.02 -0.03 0.02 -0.04 0.89 0.82 1jshB1 ASP 109 H 0.01 0.62 -0.13 -0.55 8.40 8.35 1jshB1 ASP 109 HA 0.11 -0.04 0.51 -0.75 4.63 4.45 1jshB1 ASP 109 HB2 0.09 0.14 0.16 -0.04 2.71 3.05 1jshB1 ASP 109 HB3 0.29 -0.08 0.05 -0.04 2.70 2.92 1jshB1 GLU 110 H -0.07 0.62 -0.16 -0.55 8.60 8.45 1jshB1 GLU 110 HA -0.21 0.01 0.52 -0.75 4.29 3.85 1jshB1 GLU 110 HB2 -0.11 0.06 0.13 -0.04 2.09 2.12 1jshB1 GLU 110 HB3 -0.24 0.13 0.20 -0.04 1.99 2.04 1jshB1 GLU 110 HG2 -0.21 -0.02 -0.10 -0.04 2.34 1.96 1jshB1 GLU 110 HG3 -0.18 -0.08 0.07 -0.04 2.34 2.12 1jshB1 HIS 111 H -0.15 0.55 -0.09 -0.55 8.41 8.17 1jshB1 HIS 111 HA -0.03 0.00 0.42 -0.75 4.63 4.27 1jshB1 HIS 111 HB2 -0.13 0.18 0.18 -0.04 3.26 3.45 1jshB1 HIS 111 HB3 -0.05 -0.04 0.01 -0.04 3.20 3.07 1jshB1 HIS 111 HD2 -0.26 0.03 -0.10 -0.04 6.97 6.59 1jshB1 HIS 111 HE1 -1.97 -0.03 -0.02 -0.04 7.75 5.68 1jshB1 ASP 112 H -0.00 0.44 -0.24 -0.55 8.40 8.05 1jshB1 ASP 112 HA -0.05 -0.05 0.43 -0.75 4.63 4.21 1jshB1 ASP 112 HB2 0.04 0.18 0.16 -0.04 2.71 3.04 1jshB1 ASP 112 HB3 0.13 0.21 0.21 -0.04 2.70 3.21 1jshB1 ALA 113 H -0.34 0.60 -0.10 -0.55 8.40 8.02 1jshB1 ALA 113 HA -0.56 0.02 0.48 -0.75 4.34 3.52 1jshB1 ALA 113 HB3 -1.44 0.04 0.13 -0.04 1.41 0.10 1jshB1 ASN 114 H -0.31 0.64 -0.13 -0.55 8.53 8.19 1jshB1 ASN 114 HA -0.25 0.01 0.42 -0.75 4.76 4.18 1jshB1 ASN 114 HB2 -0.58 0.13 0.17 -0.04 2.88 2.56 1jshB1 ASN 114 HB3 -0.61 -0.09 0.03 -0.04 2.79 2.08 1jshB1 ASN 114 HD21 -0.03 -0.04 -0.04 -0.04 7.03 6.89 1jshB1 ASN 114 HD22 0.16 -0.05 -0.01 -0.04 7.74 7.81 1jshB1 VAL 115 H -0.34 0.48 -0.25 -0.55 8.24 7.58 1jshB1 VAL 115 HA -0.31 -0.00 0.51 -0.75 4.13 3.56 1jshB1 VAL 115 HB -0.17 0.10 0.20 -0.04 2.12 2.21 1jshB1 VAL 115 HG13 -0.20 -0.01 -0.07 -0.04 0.97 0.65 1jshB1 VAL 115 HG23 -0.15 0.05 0.05 -0.04 0.95 0.86 1jshB1 ASN 116 H -0.13 0.58 0.01 -0.55 8.53 8.44 1jshB1 ASN 116 HA 0.08 -0.01 0.42 -0.75 4.76 4.49 1jshB1 ASN 116 HB2 0.07 0.02 0.16 -0.04 2.88 3.08 1jshB1 ASN 116 HB3 -0.03 0.08 0.23 -0.04 2.79 3.03 1jshB1 ASN 116 HD21 0.15 -0.01 -0.02 -0.04 7.03 7.11 1jshB1 ASN 116 HD22 0.15 -0.01 -0.02 -0.04 7.74 7.82 1jshB1 ASN 117 H -0.11 0.78 -0.10 -0.55 8.53 8.55 1jshB1 ASN 117 HA 0.03 0.02 0.45 -0.75 4.76 4.50 1jshB1 ASN 117 HB2 -0.10 0.05 0.13 -0.04 2.88 2.92 1jshB1 ASN 117 HB3 -0.03 -0.05 0.03 -0.04 2.79 2.70 1jshB1 ASN 117 HD21 -0.17 -0.05 -0.07 -0.04 7.03 6.70 1jshB1 ASN 117 HD22 -0.14 -0.05 -0.11 -0.04 7.74 7.40 1jshB1 LEU 118 H -0.07 0.46 -0.22 -0.55 8.37 8.00 1jshB1 LEU 118 HA 0.01 0.01 0.48 -0.75 4.35 4.10 1jshB1 LEU 118 HB2 -0.10 0.04 0.19 -0.04 1.64 1.73 1jshB1 LEU 118 HB3 -0.08 0.13 0.24 -0.04 1.64 1.88 1jshB1 LEU 118 HG -0.19 0.02 -0.12 -0.04 1.64 1.32 1jshB1 LEU 118 HD13 0.07 -0.02 0.06 -0.04 0.93 0.99 1jshB1 LEU 118 HD23 -0.24 -0.02 -0.02 -0.04 0.89 0.56 1jshB1 TYR 119 H 0.15 0.63 -0.01 -0.55 8.29 8.52 1jshB1 TYR 119 HA 0.18 0.01 0.41 -0.75 4.56 4.40 1jshB1 TYR 119 HB2 0.08 0.03 0.13 -0.04 3.06 3.26 1jshB1 TYR 119 HB3 0.14 0.14 0.19 -0.04 2.98 3.41 1jshB1 TYR 119 HD2 0.16 0.07 -0.10 -0.04 7.15 7.25 1jshB1 TYR 119 HE2 -0.11 -0.06 -0.16 -0.04 6.85 6.48 1jshB1 ASN 120 H 0.24 0.63 -0.09 -0.55 8.53 8.76 1jshB1 ASN 120 HA 0.14 -0.00 0.43 -0.75 4.76 4.58 1jshB1 ASN 120 HB2 0.11 0.09 0.13 -0.04 2.88 3.17 1jshB1 ASN 120 HB3 0.09 -0.04 0.03 -0.04 2.79 2.83 1jshB1 ASN 120 HD21 0.13 -0.03 -0.01 -0.04 7.03 7.09 1jshB1 ASN 120 HD22 0.11 -0.01 -0.05 -0.04 7.74 7.75 1jshB1 LYS 121 H 0.05 0.42 -0.41 -0.55 8.42 7.92 1jshB1 LYS 121 HA 0.01 0.02 0.49 -0.75 4.32 4.09 1jshB1 LYS 121 HB2 0.03 0.09 0.18 -0.04 1.87 2.13 1jshB1 LYS 121 HB3 0.04 0.17 0.24 -0.04 1.79 2.20 1jshB1 LYS 121 HG2 0.03 -0.01 -0.13 -0.04 1.46 1.31 1jshB1 LYS 121 HG3 0.03 -0.04 0.07 -0.04 1.46 1.47 1jshB1 LYS 121 HD2 0.04 -0.03 0.02 -0.04 1.69 1.68 1jshB1 LYS 121 HD3 0.08 -0.00 0.03 -0.04 1.68 1.74 1jshB1 LYS 121 HE2 0.06 0.03 -0.01 -0.04 2.99 3.03 1jshB1 LYS 121 HE3 0.04 -0.00 0.01 -0.04 2.99 2.99 1jshB1 VAL 122 H -0.04 0.50 -0.07 -0.55 8.24 8.09 1jshB1 VAL 122 HA -0.14 0.04 0.48 -0.75 4.13 3.76 1jshB1 VAL 122 HB -0.19 0.12 0.16 -0.04 2.12 2.17 1jshB1 VAL 122 HG13 -0.52 -0.03 -0.11 -0.04 0.97 0.28 1jshB1 VAL 122 HG23 0.22 0.04 0.03 -0.04 0.95 1.19 1jshB1 LYS 123 H -0.25 0.55 -0.10 -0.55 8.42 8.07 1jshB1 LYS 123 HA -0.58 -0.02 0.31 -0.75 4.32 3.29 1jshB1 LYS 123 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 1jshB1 LYS 123 HB3 -0.00 0.11 0.11 -0.04 1.79 1.97 1jshB1 LYS 123 HG2 0.04 0.04 -0.14 -0.04 1.46 1.35 1jshB1 LYS 123 HG3 0.23 -0.05 -0.00 -0.04 1.46 1.59 1jshB1 LYS 123 HD2 0.13 -0.03 -0.03 -0.04 1.69 1.72 1jshB1 LYS 123 HD3 0.22 -0.04 -0.03 -0.04 1.68 1.79 1jshB1 LYS 123 HE2 0.10 -0.03 -0.02 -0.04 2.99 3.00 1jshB1 LYS 123 HE3 0.09 0.05 0.01 -0.04 2.99 3.10 1jshB1 ARG 124 H -0.07 0.45 -0.33 -0.55 8.46 7.96 1jshB1 ARG 124 HA -0.02 0.01 0.42 -0.75 4.34 4.00 1jshB1 ARG 124 HB2 -0.01 0.16 0.22 -0.04 1.90 2.22 1jshB1 ARG 124 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.69 1jshB1 ARG 124 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 1jshB1 ARG 124 HG3 0.02 -0.00 0.05 -0.04 1.67 1.69 1jshB1 ARG 124 HD2 0.01 -0.01 0.01 -0.04 3.22 3.19 1jshB1 ARG 124 HD3 0.02 -0.06 0.01 -0.04 3.22 3.15 1jshB1 ALA 125 H -0.09 0.41 -0.13 -0.55 8.40 8.05 1jshB1 ALA 125 HA 0.04 -0.02 0.39 -0.75 4.34 4.00 1jshB1 ALA 125 HB3 -0.02 -0.01 0.10 -0.04 1.41 1.43 1jshB1 LEU 126 H -0.26 0.59 -0.14 -0.55 8.37 8.01 1jshB1 LEU 126 HA -0.29 -0.03 0.23 -0.75 4.35 3.50 1jshB1 LEU 126 HB2 -0.37 0.13 0.02 -0.04 1.64 1.38 1jshB1 LEU 126 HB3 -0.26 -0.13 -0.17 -0.04 1.64 1.04 1jshB1 LEU 126 HG -0.55 0.16 -0.01 -0.04 1.64 1.20 1jshB1 LEU 126 HD13 -0.60 -0.04 -0.15 -0.04 0.93 0.10 1jshB1 LEU 126 HD23 -0.85 -0.03 -0.13 -0.04 0.89 -0.16 1jshB1 GLY 127 H -0.06 0.38 -0.30 -0.55 8.43 7.91 1jshB1 GLY 127 HA2 0.02 0.03 0.34 -0.51 4.01 3.90 1jshB1 GLY 127 HA3 0.06 0.09 0.46 -0.51 4.01 4.10 1jshB1 SER 128 H 0.08 0.16 0.22 -0.55 8.46 8.38 1jshB1 SER 128 HA 0.12 0.22 0.74 -0.75 4.49 4.82 1jshB1 SER 128 HB2 0.12 -0.02 0.22 -0.04 3.95 4.23 1jshB1 SER 128 HB3 0.08 -0.01 0.11 -0.04 3.93 4.06 1jshB1 ASN 129 H 0.10 0.59 -0.39 -0.55 8.53 8.28 1jshB1 ASN 129 HA 0.29 0.06 0.65 -0.75 4.76 5.00 1jshB1 ASN 129 HB2 0.17 0.21 0.07 -0.04 2.88 3.28 1jshB1 ASN 129 HB3 0.29 -0.18 0.17 -0.04 2.79 3.03 1jshB1 ASN 129 HD21 0.18 -0.05 0.18 -0.04 7.03 7.30 1jshB1 ASN 129 HD22 0.28 0.55 0.19 -0.04 7.74 8.71 1jshB1 ALA 130 H -0.01 0.33 -0.39 -0.55 8.40 7.78 1jshB1 ALA 130 HA -0.75 0.19 0.55 -0.75 4.34 3.58 1jshB1 ALA 130 HB3 -0.14 -0.02 -0.33 -0.04 1.41 0.87 1jshB1 MET 131 H -0.33 0.48 0.20 -0.55 8.47 8.28 1jshB1 MET 131 HA 0.02 0.20 0.92 -0.75 4.52 4.90 1jshB1 MET 131 HB2 0.07 0.03 0.07 -0.04 2.15 2.28 1jshB1 MET 131 HB3 0.08 0.04 -0.07 -0.04 2.03 2.03 1jshB1 MET 131 HG2 0.00 0.04 -0.01 -0.04 2.63 2.62 1jshB1 MET 131 HG3 -0.07 -0.17 0.03 -0.04 2.56 2.31 1jshB1 MET 131 HE3 0.11 -0.00 -0.03 -0.04 2.10 2.13 1jshB1 GLU 132 H 0.04 0.19 0.16 -0.55 8.60 8.44 1jshB1 GLU 132 HA -0.15 0.21 0.74 -0.75 4.29 4.33 1jshB1 GLU 132 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 1jshB1 GLU 132 HB3 -0.03 -0.16 0.09 -0.04 1.99 1.85 1jshB1 GLU 132 HG2 -0.09 0.02 -0.01 -0.04 2.34 2.22 1jshB1 GLU 132 HG3 0.12 0.04 0.03 -0.04 2.34 2.49 1jshB1 ASP 133 H -0.07 0.48 0.32 -0.55 8.40 8.58 1jshB1 ASP 133 HA 0.00 0.20 0.63 -0.75 4.63 4.71 1jshB1 ASP 133 HB2 0.01 0.06 0.13 -0.04 2.71 2.88 1jshB1 ASP 133 HB3 -0.00 0.03 0.04 -0.04 2.70 2.73 1jshB1 GLY 134 H -0.01 0.01 -0.21 -0.55 8.43 7.67 1jshB1 GLY 134 HA2 -0.04 0.02 0.29 -0.51 4.01 3.77 1jshB1 GLY 134 HA3 0.00 0.19 0.50 -0.51 4.01 4.20 1jshB1 LYS 135 H 0.07 -0.13 -0.22 -0.55 8.42 7.58 1jshB1 LYS 135 HA 0.12 0.58 1.10 -0.75 4.32 5.37 1jshB1 LYS 135 HB2 0.05 -0.11 -0.00 -0.04 1.87 1.76 1jshB1 LYS 135 HB3 0.03 -0.01 0.21 -0.04 1.79 1.98 1jshB1 LYS 135 HG2 0.04 0.16 -0.11 -0.04 1.46 1.52 1jshB1 LYS 135 HG3 0.04 0.08 -0.18 -0.04 1.46 1.35 1jshB1 LYS 135 HD2 0.03 -0.06 -0.00 -0.04 1.69 1.62 1jshB1 LYS 135 HD3 0.02 -0.01 0.03 -0.04 1.68 1.69 1jshB1 LYS 135 HE2 0.02 -0.03 -0.00 -0.04 2.99 2.94 1jshB1 LYS 135 HE3 0.02 0.04 -0.01 -0.04 2.99 3.01 1jshB1 GLY 136 H 0.20 -0.01 0.01 -0.55 8.43 8.08 1jshB1 GLY 136 HA2 0.11 0.03 0.26 -0.51 4.01 3.90 1jshB1 GLY 136 HA3 -0.08 0.24 0.86 -0.51 4.01 4.52 1jshB1 CYS 137 H 0.03 -0.11 0.02 -0.55 8.50 7.89 1jshB1 CYS 137 HA 0.08 0.30 0.99 -0.75 4.58 5.20 1jshB1 CYS 137 HB2 0.03 -0.09 -0.01 -0.04 2.97 2.86 1jshB1 CYS 137 HB3 0.06 0.07 -0.01 -0.04 2.97 3.05 1jshB1 PHE 138 H 0.19 0.26 0.15 -0.55 8.34 8.38 1jshB1 PHE 138 HA -0.03 0.23 0.91 -0.75 4.62 4.98 1jshB1 PHE 138 HB2 -0.07 -0.02 0.09 -0.04 3.15 3.11 1jshB1 PHE 138 HB3 -0.13 0.05 -0.16 -0.04 3.06 2.78 1jshB1 PHE 138 HD2 -0.06 0.01 -0.16 -0.04 7.28 7.03 1jshB1 PHE 138 HE2 -0.30 0.02 -0.07 -0.04 7.38 6.99 1jshB1 PHE 138 HZ -1.38 0.09 -0.06 -0.04 7.32 5.93 1jshB1 GLU 139 H -0.02 0.74 0.23 -0.55 8.60 9.00 1jshB1 GLU 139 HA -0.02 0.06 0.67 -0.75 4.29 4.24 1jshB1 GLU 139 HB2 -0.09 -0.01 0.20 -0.04 2.09 2.15 1jshB1 GLU 139 HB3 -0.05 0.08 0.02 -0.04 1.99 2.00 1jshB1 GLU 139 HG2 -0.01 -0.07 -0.05 -0.04 2.34 2.17 1jshB1 GLU 139 HG3 0.00 0.02 -0.03 -0.04 2.34 2.30 1jshB1 LEU 140 H -0.09 0.15 0.23 -0.55 8.37 8.12 1jshB1 LEU 140 HA -0.29 0.17 0.62 -0.75 4.35 4.09 1jshB1 LEU 140 HB2 -0.16 -0.01 0.18 -0.04 1.64 1.61 1jshB1 LEU 140 HB3 -0.49 0.00 0.12 -0.04 1.64 1.23 1jshB1 LEU 140 HG -0.10 0.07 0.08 -0.04 1.64 1.65 1jshB1 LEU 140 HD13 -0.07 -0.02 0.04 -0.04 0.93 0.84 1jshB1 LEU 140 HD23 -0.28 0.01 -0.07 -0.04 0.89 0.51 1jshB1 TYR 141 H -0.17 0.77 0.36 -0.55 8.29 8.70 1jshB1 TYR 141 HA -0.00 0.09 0.58 -0.75 4.56 4.48 1jshB1 TYR 141 HB2 0.04 0.07 0.09 -0.04 3.06 3.22 1jshB1 TYR 141 HB3 0.04 -0.06 0.12 -0.04 2.98 3.04 1jshB1 TYR 141 HD2 0.03 0.07 -0.09 -0.04 7.15 7.12 1jshB1 TYR 141 HE2 0.03 0.02 -0.13 -0.04 6.85 6.73 1jshB1 HIS 142 H -0.30 0.13 -0.16 -0.55 8.41 7.54 1jshB1 HIS 142 HA 0.09 0.16 0.87 -0.75 4.63 4.99 1jshB1 HIS 142 HB2 0.07 -0.03 0.12 -0.04 3.26 3.38 1jshB1 HIS 142 HB3 0.10 0.03 -0.07 -0.04 3.20 3.22 1jshB1 HIS 142 HD2 0.16 0.03 0.03 -0.04 6.97 7.15 1jshB1 HIS 142 HE1 0.17 -0.13 -0.07 -0.04 7.75 7.67 1jshB1 LYS 143 H 0.18 0.11 0.14 -0.55 8.42 8.29 1jshB1 LYS 143 HA 0.10 0.07 0.49 -0.75 4.32 4.23 1jshB1 LYS 143 HB2 0.09 0.02 0.16 -0.04 1.87 2.10 1jshB1 LYS 143 HB3 0.08 -0.08 0.01 -0.04 1.79 1.75 1jshB1 LYS 143 HG2 0.07 0.06 0.05 -0.04 1.46 1.60 1jshB1 LYS 143 HG3 0.05 0.01 0.05 -0.04 1.46 1.53 1jshB1 LYS 143 HD2 0.05 -0.12 0.06 -0.04 1.69 1.64 1jshB1 LYS 143 HD3 0.06 0.08 0.06 -0.04 1.68 1.83 1jshB1 LYS 143 HE2 0.04 0.07 -0.01 -0.04 2.99 3.05 1jshB1 LYS 143 HE3 0.04 -0.01 0.02 -0.04 2.99 3.00 1jshB1 CYS 144 H 0.09 0.14 0.12 -0.55 8.50 8.31 1jshB1 CYS 144 HA 0.17 0.08 0.79 -0.75 4.58 4.86 1jshB1 CYS 144 HB2 0.19 0.19 -0.24 -0.04 2.97 3.07 1jshB1 CYS 144 HB3 0.06 0.01 0.16 -0.04 2.97 3.16 1jshB1 ASP 145 H 0.05 0.17 0.10 -0.55 8.40 8.17 1jshB1 ASP 145 HA 0.03 0.12 0.55 -0.75 4.63 4.58 1jshB1 ASP 145 HB2 0.01 -0.01 0.19 -0.04 2.71 2.86 1jshB1 ASP 145 HB3 0.02 0.10 0.12 -0.04 2.70 2.90 1jshB1 ASP 146 H -0.02 0.19 0.15 -0.55 8.40 8.17 1jshB1 ASP 146 HA -0.17 0.10 0.30 -0.75 4.63 4.11 1jshB1 ASP 146 HB2 -0.04 -0.01 0.10 -0.04 2.71 2.71 1jshB1 ASP 146 HB3 -0.09 0.08 -0.02 -0.04 2.70 2.63 1jshB1 GLN 147 H -0.03 0.05 -0.28 -0.55 8.47 7.66 1jshB1 GLN 147 HA -0.04 0.13 0.42 -0.75 4.36 4.11 1jshB1 GLN 147 HB2 -0.01 -0.06 0.03 -0.04 2.15 2.07 1jshB1 GLN 147 HB3 -0.02 0.08 -0.04 -0.04 2.02 2.01 1jshB1 GLN 147 HG2 -0.02 -0.07 0.00 -0.04 2.40 2.28 1jshB1 GLN 147 HG3 -0.02 0.06 -0.00 -0.04 2.39 2.39 1jshB1 GLN 147 HE21 -0.02 0.03 -0.02 -0.04 6.97 6.92 1jshB1 GLN 147 HE22 -0.02 0.02 -0.01 -0.04 7.69 7.64 1jshB1 CYS 148 H 0.00 0.04 -0.21 -0.55 8.50 7.78 1jshB1 CYS 148 HA 0.05 0.08 0.41 -0.75 4.58 4.36 1jshB1 CYS 148 HB2 0.06 -0.01 0.12 -0.04 2.97 3.10 1jshB1 CYS 148 HB3 0.06 0.06 0.07 -0.04 2.97 3.12 1jshB1 MET 149 H -0.02 0.67 -0.17 -0.55 8.47 8.39 1jshB1 MET 149 HA -0.05 0.03 0.26 -0.75 4.52 4.01 1jshB1 MET 149 HB2 -0.21 0.08 0.02 -0.04 2.15 2.00 1jshB1 MET 149 HB3 -0.20 -0.03 -0.07 -0.04 2.03 1.68 1jshB1 MET 149 HG2 -0.04 0.15 -0.28 -0.04 2.63 2.43 1jshB1 MET 149 HG3 -0.17 -0.07 -0.15 -0.04 2.56 2.14 1jshB1 MET 149 HE3 0.07 0.01 0.03 -0.04 2.10 2.17 1jshB1 GLU 150 H -0.08 0.47 -0.44 -0.55 8.60 7.99 1jshB1 GLU 150 HA -0.13 -0.02 0.37 -0.75 4.29 3.75 1jshB1 GLU 150 HB2 -0.08 0.04 0.11 -0.04 2.09 2.11 1jshB1 GLU 150 HB3 -0.05 0.18 0.12 -0.04 1.99 2.20 1jshB1 GLU 150 HG2 -0.04 -0.01 -0.03 -0.04 2.34 2.22 1jshB1 GLU 150 HG3 -0.05 -0.01 -0.18 -0.04 2.34 2.06 1jshB1 THR 151 H -0.01 0.53 -0.18 -0.55 8.28 8.06 1jshB1 THR 151 HA -0.01 0.02 0.31 -0.75 4.39 3.96 1jshB1 THR 151 HB 0.04 -0.04 -0.35 -0.04 4.32 3.93 1jshB1 THR 151 HG23 -0.01 0.07 0.02 -0.04 1.22 1.27 1jshB1 ILE 152 H -0.01 0.40 -0.30 -0.55 8.25 7.79 1jshB1 ILE 152 HA -0.03 0.01 0.41 -0.75 4.18 3.82 1jshB1 ILE 152 HB -0.14 0.15 0.14 -0.04 1.89 2.00 1jshB1 ILE 152 HG12 -0.41 0.01 -0.06 -0.04 1.49 1.00 1jshB1 ILE 152 HG13 0.03 0.07 -0.04 -0.04 1.21 1.23 1jshB1 ILE 152 HG23 -0.16 -0.00 -0.09 -0.04 0.93 0.63 1jshB1 ILE 152 HD13 -0.14 -0.02 -0.06 -0.04 0.88 0.62 1jshB1 ARG 153 H -0.24 0.46 -0.06 -0.55 8.46 8.07 1jshB1 ARG 153 HA -0.81 0.03 0.38 -0.75 4.34 3.19 1jshB1 ARG 153 HB2 -0.27 0.07 0.12 -0.04 1.90 1.78 1jshB1 ARG 153 HB3 -0.49 -0.08 -0.01 -0.04 1.80 1.18 1jshB1 ARG 153 HG2 -1.30 -0.04 -0.02 -0.04 1.67 0.26 1jshB1 ARG 153 HG3 -0.39 0.20 -0.01 -0.04 1.67 1.43 1jshB1 ARG 153 HD2 -0.19 0.00 -0.07 -0.04 3.22 2.92 1jshB1 ARG 153 HD3 -0.26 -0.03 -0.07 -0.04 3.22 2.82 1jshB1 ASN 154 H -0.10 0.69 -0.07 -0.55 8.53 8.50 1jshB1 ASN 154 HA -0.01 0.10 0.75 -0.75 4.76 4.84 1jshB1 ASN 154 HB2 -0.01 -0.03 0.15 -0.04 2.88 2.95 1jshB1 ASN 154 HB3 -0.03 -0.06 0.06 -0.04 2.79 2.71 1jshB1 ASN 154 HD21 -0.02 -0.05 -0.13 -0.04 7.03 6.79 1jshB1 ASN 154 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.58 1jshB1 GLY 155 H -0.02 0.29 -0.68 -0.55 8.43 7.48 1jshB1 GLY 155 HA2 0.03 0.06 0.31 -0.51 4.01 3.89 1jshB1 GLY 155 HA3 0.03 0.02 0.38 -0.51 4.01 3.93 1jshB1 THR 156 H 0.03 0.56 0.03 -0.55 8.28 8.35 1jshB1 THR 156 HA 0.02 0.23 0.86 -0.75 4.39 4.75 1jshB1 THR 156 HB -0.01 -0.05 0.12 -0.04 4.32 4.35 1jshB1 THR 156 HG23 0.00 0.04 -0.21 -0.04 1.22 1.01 1jshB1 TYR 157 H 0.13 0.17 -0.15 -0.55 8.29 7.89 1jshB1 TYR 157 HA -0.02 -0.06 0.27 -0.75 4.56 3.99 1jshB1 TYR 157 HB2 -0.04 -0.06 -0.24 -0.04 3.06 2.68 1jshB1 TYR 157 HB3 -0.03 0.03 -0.09 -0.04 2.98 2.85 1jshB1 TYR 157 HD2 -0.00 0.01 -0.34 -0.04 7.15 6.77 1jshB1 TYR 157 HE2 0.12 0.08 -0.18 -0.04 6.85 6.83 1jshB1 ASN 158 H -0.44 0.07 0.17 -0.55 8.53 7.79 1jshB1 ASN 158 HA -0.19 0.05 0.67 -0.75 4.76 4.54 1jshB1 ARG 159 H -0.12 -0.02 0.20 -0.55 8.46 7.97 1jshB1 ARG 159 HA -0.05 -0.03 0.28 -0.75 4.34 3.79 1jshB1 ARG 160 H -0.00 -0.13 0.08 -0.55 8.46 7.86 1jshB1 ARG 160 HA 0.14 0.62 0.48 -0.75 4.34 4.82