============================================================================= 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 4 1.000 56.168 26.727 -60.873 -99.200 -91.000 TYR 10 0.840 47.746 34.638 -70.767 -99.200 -91.000 TYR 14 0.840 47.545 35.358 -74.866 -99.200 -91.000 HIS 15 0.900 55.351 39.174 -75.661 -99.200 -91.000 TYR 21 0.840 48.757 35.271 -61.895 -99.200 -91.000 TRP 32 1.040 46.305 39.270 -48.826 -99.200 -91.000 TRP6 32 1.020 48.449 39.950 -49.466 -99.200 -91.000 PHE 53 1.000 63.157 38.590 -56.888 -99.200 -91.000 TRP 68 1.040 65.271 39.628 -63.423 -99.200 -91.000 TRP6 68 1.020 64.936 37.548 -64.486 -99.200 -91.000 TYR 75 0.840 46.184 31.914 -53.007 -99.200 -91.000 PHE 79 1.000 48.070 32.404 -43.212 -99.200 -91.000 TYR 87 0.840 56.480 38.288 -65.278 -99.200 -91.000 TRP 91 1.040 58.737 39.002 -72.882 -99.200 -91.000 TRP6 91 1.020 57.096 39.107 -71.203 -99.200 -91.000 TYR 94 0.840 66.137 31.971 -64.817 -99.200 -91.000 HIS 99 0.900 58.314 32.227 -49.453 -99.200 -91.000 TYR 100 0.840 60.228 35.300 -53.775 -99.200 -91.000 PHE 103 1.000 65.104 32.877 -57.738 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bsaA1 ILE 4 HA -0.04 -0.16 0.19 -0.75 4.18 3.42 1bsaA1 ILE 4 HB -0.15 0.01 0.11 -0.04 1.89 1.82 1bsaA1 ILE 4 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.41 1bsaA1 ILE 4 HG13 -0.07 0.04 0.03 -0.04 1.21 1.17 1bsaA1 ILE 4 HG23 -0.05 -0.02 -0.23 -0.04 0.93 0.58 1bsaA1 ILE 4 HD13 -0.02 0.01 0.00 -0.04 0.88 0.84 1bsaA1 ASN 5 H -0.04 0.01 0.10 -0.55 8.53 8.05 1bsaA1 ASN 5 HA 0.07 0.21 0.65 -0.75 4.76 4.95 1bsaA1 ASN 5 HB2 -0.04 -0.07 0.20 -0.04 2.88 2.93 1bsaA1 ASN 5 HB3 -0.11 0.21 -0.16 -0.04 2.79 2.68 1bsaA1 ASN 5 HD21 -0.08 -0.04 -0.18 -0.04 7.03 6.69 1bsaA1 ASN 5 HD22 -0.06 0.33 0.01 -0.04 7.74 7.98 1bsaA1 THR 6 H -0.02 0.06 0.12 -0.55 8.28 7.89 1bsaA1 THR 6 HA -0.14 0.22 0.91 -0.75 4.39 4.63 1bsaA1 THR 6 HB 0.02 0.03 0.13 -0.04 4.32 4.46 1bsaA1 THR 6 HG23 -0.02 0.04 0.01 -0.04 1.22 1.21 1bsaA1 PHE 7 H -0.05 0.20 0.12 -0.55 8.34 8.06 1bsaA1 PHE 7 HA 0.04 0.11 0.28 -0.75 4.62 4.30 1bsaA1 PHE 7 HB2 0.02 -0.02 0.10 -0.04 3.15 3.21 1bsaA1 PHE 7 HB3 0.03 0.08 -0.06 -0.04 3.06 3.07 1bsaA1 PHE 7 HD2 0.03 0.00 0.01 -0.04 7.28 7.28 1bsaA1 PHE 7 HE2 0.01 0.14 -0.08 -0.04 7.38 7.40 1bsaA1 PHE 7 HZ -0.03 0.05 0.02 -0.04 7.32 7.32 1bsaA1 ASP 8 H 0.16 0.09 -0.10 -0.55 8.40 8.00 1bsaA1 ASP 8 HA 0.10 0.15 0.46 -0.75 4.63 4.58 1bsaA1 ASP 8 HB2 0.07 -0.06 0.06 -0.04 2.71 2.74 1bsaA1 ASP 8 HB3 0.06 0.09 -0.04 -0.04 2.70 2.76 1bsaA1 GLY 9 H 0.05 -0.02 -0.24 -0.55 8.43 7.67 1bsaA1 GLY 9 HA2 0.06 0.11 0.41 -0.51 4.01 4.08 1bsaA1 GLY 9 HA3 0.04 -0.02 0.26 -0.51 4.01 3.77 1bsaA1 VAL 10 H 0.04 0.53 -0.16 -0.55 8.24 8.10 1bsaA1 VAL 10 HA 0.03 0.09 0.44 -0.75 4.13 3.93 1bsaA1 VAL 10 HB 0.00 0.05 -0.06 -0.04 2.12 2.07 1bsaA1 VAL 10 HG13 -0.14 0.00 -0.16 -0.04 0.97 0.63 1bsaA1 VAL 10 HG23 0.05 0.00 -0.17 -0.04 0.95 0.79 1bsaA1 ALA 11 H 0.09 0.46 -0.20 -0.55 8.40 8.20 1bsaA1 ALA 11 HA 0.10 0.02 0.35 -0.75 4.34 4.05 1bsaA1 ALA 11 HB3 0.11 0.01 0.04 -0.04 1.41 1.53 1bsaA1 ASP 12 H 0.07 0.53 -0.23 -0.55 8.40 8.23 1bsaA1 ASP 12 HA 0.01 0.03 0.47 -0.75 4.63 4.39 1bsaA1 ASP 12 HB2 0.06 0.13 0.13 -0.04 2.71 3.00 1bsaA1 ASP 12 HB3 0.02 -0.03 0.02 -0.04 2.70 2.66 1bsaA1 TYR 13 H 0.17 0.38 -0.24 -0.55 8.29 8.04 1bsaA1 TYR 13 HA 0.15 -0.01 0.60 -0.75 4.56 4.55 1bsaA1 TYR 13 HB2 0.00 0.08 0.14 -0.04 3.06 3.24 1bsaA1 TYR 13 HB3 -0.03 0.03 0.17 -0.04 2.98 3.10 1bsaA1 TYR 13 HD2 -0.08 0.12 -0.11 -0.04 7.15 7.05 1bsaA1 TYR 13 HE2 -0.32 0.06 -0.25 -0.04 6.85 6.30 1bsaA1 LEU 14 H 0.08 0.62 -0.09 -0.55 8.37 8.43 1bsaA1 LEU 14 HA -0.08 0.03 0.43 -0.75 4.35 3.98 1bsaA1 LEU 14 HB2 0.06 0.07 0.02 -0.04 1.64 1.75 1bsaA1 LEU 14 HB3 0.22 -0.02 -0.18 -0.04 1.64 1.62 1bsaA1 LEU 14 HG -0.09 0.05 -0.13 -0.04 1.64 1.43 1bsaA1 LEU 14 HD13 -0.34 -0.02 -0.21 -0.04 0.93 0.32 1bsaA1 LEU 14 HD23 -0.23 -0.03 -0.32 -0.04 0.89 0.27 1bsaA1 GLN 15 H -0.10 0.38 -0.21 -0.55 8.47 7.99 1bsaA1 GLN 15 HA -0.38 0.08 0.42 -0.75 4.36 3.73 1bsaA1 GLN 15 HB2 -0.06 0.04 0.12 -0.04 2.15 2.21 1bsaA1 GLN 15 HB3 -0.08 -0.02 0.04 -0.04 2.02 1.93 1bsaA1 GLN 15 HG2 0.17 0.06 0.07 -0.04 2.40 2.65 1bsaA1 GLN 15 HG3 0.13 -0.02 0.02 -0.04 2.39 2.48 1bsaA1 GLN 15 HE21 0.09 -0.20 0.08 -0.04 6.97 6.91 1bsaA1 GLN 15 HE22 0.19 0.47 0.17 -0.04 7.69 8.48 1bsaA1 THR 16 H -0.32 0.18 -0.45 -0.55 8.28 7.14 1bsaA1 THR 16 HA -0.47 0.06 0.51 -0.75 4.39 3.75 1bsaA1 THR 16 HB -0.34 -0.00 0.29 -0.04 4.32 4.23 1bsaA1 THR 16 HG23 -0.97 -0.01 -0.16 -0.04 1.22 0.04 1bsaA1 TYR 17 H -0.32 0.53 0.22 -0.55 8.29 8.17 1bsaA1 TYR 17 HA -0.41 0.07 0.43 -0.75 4.56 3.90 1bsaA1 TYR 17 HB2 -0.48 0.10 0.01 -0.04 3.06 2.65 1bsaA1 TYR 17 HB3 -0.24 -0.04 0.05 -0.04 2.98 2.71 1bsaA1 TYR 17 HD2 -0.66 0.12 0.12 -0.04 7.15 6.68 1bsaA1 TYR 17 HE2 -0.31 -0.03 0.01 -0.04 6.85 6.48 1bsaA1 HIS 18 H -0.68 0.27 -0.40 -0.55 8.41 7.05 1bsaA1 HIS 18 HA -1.28 0.35 0.30 -0.75 4.63 3.26 1bsaA1 HIS 18 HB2 -0.08 0.06 0.15 -0.04 3.26 3.36 1bsaA1 HIS 18 HB3 0.07 -0.09 0.18 -0.04 3.20 3.31 1bsaA1 HIS 18 HD2 -0.15 -0.07 -0.08 -0.04 6.97 6.62 1bsaA1 HIS 18 HE1 -0.59 0.02 0.06 -0.04 7.75 7.19 1bsaA1 LYS 19 H -0.01 0.24 -0.13 -0.55 8.42 7.96 1bsaA1 LYS 19 HA 0.24 0.01 0.39 -0.75 4.32 4.21 1bsaA1 LEU 20 H 0.09 0.10 0.04 -0.55 8.37 8.06 1bsaA1 LEU 20 HA -0.12 0.06 0.47 -0.75 4.35 4.00 1bsaA1 LEU 20 HB2 0.01 -0.02 0.04 -0.04 1.64 1.63 1bsaA1 LEU 20 HB3 -0.17 0.14 -0.03 -0.04 1.64 1.53 1bsaA1 LEU 20 HG -0.11 -0.02 -0.09 -0.04 1.64 1.38 1bsaA1 LEU 20 HD13 -0.15 -0.01 -0.15 -0.04 0.93 0.57 1bsaA1 LEU 20 HD23 -0.56 0.01 -0.09 -0.04 0.89 0.21 1bsaA1 PRO 21 HA -0.62 0.09 0.46 -0.51 4.44 3.87 1bsaA1 PRO 21 HB2 -0.16 -0.03 -0.01 -0.04 2.28 2.04 1bsaA1 PRO 21 HB3 -0.64 0.03 0.12 -0.04 2.02 1.49 1bsaA1 PRO 21 HG2 -0.12 0.19 0.06 -0.04 2.03 2.11 1bsaA1 PRO 21 HG3 -0.95 0.02 0.05 -0.04 2.03 1.11 1bsaA1 PRO 21 HD2 -0.10 0.08 0.14 -0.04 3.68 3.77 1bsaA1 PRO 21 HD3 -0.27 0.10 0.20 -0.04 3.65 3.64 1bsaA1 ASP 22 H -0.13 0.13 0.15 -0.55 8.40 8.00 1bsaA1 ASP 22 HA -0.00 0.10 0.30 -0.75 4.63 4.27 1bsaA1 ASN 23 H -0.09 0.03 -0.59 -0.55 8.53 7.33 1bsaA1 ASN 23 HA -0.13 0.21 0.72 -0.75 4.76 4.80 1bsaA1 ASN 23 HB2 -0.25 0.19 0.24 -0.04 2.88 3.02 1bsaA1 ASN 23 HB3 -0.15 -0.04 0.03 -0.04 2.79 2.58 1bsaA1 ASN 23 HD21 -0.34 0.25 -0.08 -0.04 7.03 6.82 1bsaA1 ASN 23 HD22 -0.47 -0.03 -0.09 -0.04 7.74 7.11 1bsaA1 TYR 24 H 0.08 0.31 -0.22 -0.55 8.29 7.91 1bsaA1 TYR 24 HA -0.06 0.38 0.90 -0.75 4.56 5.02 1bsaA1 TYR 24 HB2 -0.03 0.11 -0.03 -0.04 3.06 3.07 1bsaA1 TYR 24 HB3 -0.01 -0.10 -0.13 -0.04 2.98 2.70 1bsaA1 TYR 24 HD2 -0.08 0.08 -0.31 -0.04 7.15 6.80 1bsaA1 TYR 24 HE2 -0.09 0.08 0.03 -0.04 6.85 6.82 1bsaA1 ILE 25 H 0.05 0.45 0.45 -0.55 8.25 8.66 1bsaA1 ILE 25 HA 0.04 0.12 0.75 -0.75 4.18 4.33 1bsaA1 ILE 25 HB -0.00 -0.13 -0.01 -0.04 1.89 1.70 1bsaA1 ILE 25 HG12 -0.10 0.08 -0.20 -0.04 1.49 1.23 1bsaA1 ILE 25 HG13 -0.11 -0.11 -0.16 -0.04 1.21 0.79 1bsaA1 ILE 25 HG23 -0.01 0.04 -0.17 -0.04 0.93 0.75 1bsaA1 ILE 25 HD13 -0.07 -0.01 -0.19 -0.04 0.88 0.57 1bsaA1 THR 26 H 0.05 0.10 0.17 -0.55 8.28 8.05 1bsaA1 THR 26 HA 0.06 0.20 0.57 -0.75 4.39 4.47 1bsaA1 THR 26 HB 0.07 -0.09 0.16 -0.04 4.32 4.41 1bsaA1 THR 26 HG23 0.07 0.06 0.02 -0.04 1.22 1.34 1bsaA1 LYS 27 H 0.09 0.17 0.18 -0.55 8.42 8.30 1bsaA1 LYS 27 HA 0.10 0.15 0.49 -0.75 4.32 4.30 1bsaA1 LYS 27 HB2 0.16 0.01 0.13 -0.04 1.87 2.12 1bsaA1 LYS 27 HB3 0.34 0.05 0.05 -0.04 1.79 2.19 1bsaA1 LYS 27 HG2 0.08 0.03 0.03 -0.04 1.46 1.55 1bsaA1 LYS 27 HG3 0.11 -0.04 0.07 -0.04 1.46 1.56 1bsaA1 LYS 27 HD2 0.35 0.02 0.01 -0.04 1.69 2.03 1bsaA1 LYS 27 HD3 0.20 0.02 -0.02 -0.04 1.68 1.85 1bsaA1 LYS 27 HE2 0.15 -0.00 0.02 -0.04 2.99 3.12 1bsaA1 LYS 27 HE3 0.16 0.04 -0.01 -0.04 2.99 3.14 1bsaA1 SER 28 H 0.10 0.08 -0.04 -0.55 8.46 8.04 1bsaA1 SER 28 HA 0.12 0.15 0.47 -0.75 4.49 4.48 1bsaA1 SER 28 HB2 0.06 0.08 0.03 -0.04 3.95 4.08 1bsaA1 SER 28 HB3 0.07 0.02 0.07 -0.04 3.93 4.05 1bsaA1 GLU 29 H 0.07 -0.01 -0.32 -0.55 8.60 7.79 1bsaA1 GLU 29 HA 0.06 0.12 0.44 -0.75 4.29 4.16 1bsaA1 GLU 29 HB2 0.04 -0.02 0.07 -0.04 2.09 2.14 1bsaA1 GLU 29 HB3 0.03 0.13 -0.07 -0.04 1.99 2.04 1bsaA1 GLU 29 HG2 0.04 0.09 0.05 -0.04 2.34 2.48 1bsaA1 GLU 29 HG3 0.05 -0.11 0.04 -0.04 2.34 2.28 1bsaA1 ALA 30 H 0.08 0.36 -0.34 -0.55 8.40 7.95 1bsaA1 ALA 30 HA 0.05 0.11 0.30 -0.75 4.34 4.05 1bsaA1 ALA 30 HB3 -0.02 0.03 0.01 -0.04 1.41 1.39 1bsaA1 GLN 31 H 0.27 0.44 -0.17 -0.55 8.47 8.47 1bsaA1 GLN 31 HA 0.19 0.15 0.46 -0.75 4.36 4.41 1bsaA1 GLN 31 HB2 0.14 0.06 0.20 -0.04 2.15 2.52 1bsaA1 GLN 31 HB3 0.06 -0.01 0.04 -0.04 2.02 2.07 1bsaA1 GLN 31 HG2 -0.09 0.02 0.06 -0.04 2.40 2.35 1bsaA1 GLN 31 HG3 0.40 0.01 0.06 -0.04 2.39 2.83 1bsaA1 GLN 31 HE21 0.01 -0.02 -0.02 -0.04 6.97 6.90 1bsaA1 GLN 31 HE22 -0.08 -0.01 0.01 -0.04 7.69 7.58 1bsaA1 ALA 32 H 0.10 0.44 -0.23 -0.55 8.40 8.16 1bsaA1 ALA 32 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1bsaA1 ALA 32 HB3 0.05 0.01 0.10 -0.04 1.41 1.53 1bsaA1 LEU 33 H 0.08 0.36 -0.27 -0.55 8.37 8.00 1bsaA1 LEU 33 HA 0.04 0.04 0.49 -0.75 4.35 4.17 1bsaA1 LEU 33 HB2 0.08 0.05 0.06 -0.04 1.64 1.79 1bsaA1 LEU 33 HB3 0.05 0.11 0.06 -0.04 1.64 1.82 1bsaA1 LEU 33 HG 0.04 0.01 0.05 -0.04 1.64 1.71 1bsaA1 LEU 33 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 1bsaA1 LEU 33 HD23 0.02 0.01 0.04 -0.04 0.89 0.92 1bsaA1 GLY 34 H 0.09 0.54 -0.52 -0.55 8.43 8.00 1bsaA1 GLY 34 HA2 0.04 -0.03 0.23 -0.51 4.01 3.74 1bsaA1 GLY 34 HA3 0.06 0.18 0.88 -0.51 4.01 4.62 1bsaA1 TRP 35 H 0.25 0.48 -0.01 -0.55 7.97 8.15 1bsaA1 TRP 35 HA -0.02 0.01 0.30 -0.75 4.62 4.16 1bsaA1 TRP 35 HB2 -0.02 0.09 -0.14 -0.04 3.23 3.12 1bsaA1 TRP 35 HB3 -0.01 -0.05 -0.47 -0.04 3.23 2.66 1bsaA1 TRP 35 HD1 -0.04 -0.06 -0.28 -0.04 7.22 6.80 1bsaA1 TRP 35 HE1 -0.05 -0.01 -0.13 -0.04 10.20 9.97 1bsaA1 TRP 35 HE3 0.00 0.03 -0.12 -0.04 7.59 7.46 1bsaA1 TRP 35 HZ2 0.03 0.02 0.01 -0.04 7.44 7.45 1bsaA1 TRP 35 HZ3 0.02 -0.02 0.01 -0.04 7.13 7.10 1bsaA1 TRP 35 HH2 0.04 0.01 -0.01 -0.04 7.19 7.19 1bsaA1 VAL 36 H -0.13 0.19 0.02 -0.55 8.24 7.78 1bsaA1 VAL 36 HA -0.45 0.11 0.70 -0.75 4.13 3.74 1bsaA1 VAL 36 HB -0.11 -0.01 0.13 -0.04 2.12 2.09 1bsaA1 VAL 36 HG13 -0.13 -0.04 -0.05 -0.04 0.97 0.71 1bsaA1 VAL 36 HG23 -0.08 0.11 -0.17 -0.04 0.95 0.77 1bsaA1 ALA 37 H -0.94 0.28 0.04 -0.55 8.40 7.23 1bsaA1 ALA 37 HA -0.33 0.04 0.31 -0.75 4.34 3.61 1bsaA1 ALA 37 HB3 -0.36 0.04 0.07 -0.04 1.41 1.12 1bsaA1 SER 38 H -0.12 0.12 -0.21 -0.55 8.46 7.70 1bsaA1 SER 38 HA 0.30 0.15 0.47 -0.75 4.49 4.65 1bsaA1 SER 38 HB2 0.07 0.06 0.12 -0.04 3.95 4.16 1bsaA1 SER 38 HB3 0.01 -0.02 0.06 -0.04 3.93 3.93 1bsaA1 LYS 39 H -0.06 0.40 -0.46 -0.55 8.42 7.75 1bsaA1 LYS 39 HA 0.02 0.20 0.73 -0.75 4.32 4.52 1bsaA1 LYS 39 HB2 -0.06 0.04 0.03 -0.04 1.87 1.85 1bsaA1 LYS 39 HB3 -0.03 0.02 0.10 -0.04 1.79 1.84 1bsaA1 LYS 39 HG2 -0.00 0.05 -0.16 -0.04 1.46 1.31 1bsaA1 LYS 39 HG3 -0.05 -0.11 -0.08 -0.04 1.46 1.18 1bsaA1 LYS 39 HD2 -0.02 0.03 0.00 -0.04 1.69 1.66 1bsaA1 LYS 39 HD3 -0.01 0.02 0.00 -0.04 1.68 1.66 1bsaA1 LYS 39 HE2 -0.02 -0.03 -0.05 -0.04 2.99 2.86 1bsaA1 LYS 39 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.91 1bsaA1 GLY 40 H -0.30 0.30 -0.14 -0.55 8.43 7.74 1bsaA1 GLY 40 HA2 -0.29 -0.00 0.20 -0.51 4.01 3.41 1bsaA1 GLY 40 HA3 -1.29 -0.02 0.17 -0.51 4.01 2.36 1bsaA1 ASN 41 H 0.08 0.12 -0.25 -0.55 8.53 7.93 1bsaA1 ASN 41 HA 0.02 0.13 0.60 -0.75 4.76 4.75 1bsaA1 ASN 41 HB2 0.04 0.02 0.10 -0.04 2.88 3.00 1bsaA1 ASN 41 HB3 0.00 0.14 -0.08 -0.04 2.79 2.81 1bsaA1 ASN 41 HD21 0.04 0.30 0.12 -0.04 7.03 7.45 1bsaA1 ASN 41 HD22 0.02 0.03 0.01 -0.04 7.74 7.76 1bsaA1 LEU 42 H 0.16 0.21 -0.27 -0.55 8.37 7.93 1bsaA1 LEU 42 HA 0.02 0.07 0.30 -0.75 4.35 3.99 1bsaA1 LEU 42 HB2 -0.66 -0.08 -0.02 -0.04 1.64 0.84 1bsaA1 LEU 42 HB3 -0.15 0.10 0.00 -0.04 1.64 1.55 1bsaA1 LEU 42 HG -0.22 0.18 -0.32 -0.04 1.64 1.25 1bsaA1 LEU 42 HD13 -0.52 -0.01 -0.10 -0.04 0.93 0.26 1bsaA1 LEU 42 HD23 -0.89 -0.01 -0.15 -0.04 0.89 -0.20 1bsaA1 ALA 43 H 0.11 0.06 -0.16 -0.55 8.40 7.87 1bsaA1 ALA 43 HA 0.04 0.16 0.29 -0.75 4.34 4.07 1bsaA1 ALA 43 HB3 0.01 0.02 0.14 -0.04 1.41 1.55 1bsaA1 ASP 44 H 0.04 0.10 -0.43 -0.55 8.40 7.56 1bsaA1 ASP 44 HA 0.01 0.09 0.59 -0.75 4.63 4.57 1bsaA1 ASP 44 HB2 0.03 0.10 0.10 -0.04 2.71 2.90 1bsaA1 ASP 44 HB3 0.02 0.02 0.02 -0.04 2.70 2.72 1bsaA1 VAL 45 H 0.05 0.30 -0.19 -0.55 8.24 7.85 1bsaA1 VAL 45 HA 0.03 0.21 0.91 -0.75 4.13 4.52 1bsaA1 VAL 45 HB 0.06 0.22 -0.06 -0.04 2.12 2.30 1bsaA1 VAL 45 HG13 0.07 0.04 -0.18 -0.04 0.97 0.86 1bsaA1 VAL 45 HG23 0.12 -0.04 -0.36 -0.04 0.95 0.63 1bsaA1 ALA 46 H 0.01 0.48 -0.21 -0.55 8.40 8.13 1bsaA1 ALA 46 HA -0.01 0.16 0.60 -0.75 4.34 4.33 1bsaA1 ALA 46 HB3 -0.04 -0.01 -0.04 -0.04 1.41 1.27 1bsaA1 PRO 47 HA -0.02 0.02 0.51 -0.51 4.44 4.44 1bsaA1 PRO 47 HB2 -0.02 -0.02 0.04 -0.04 2.28 2.24 1bsaA1 PRO 47 HB3 -0.02 -0.01 0.09 -0.04 2.02 2.04 1bsaA1 PRO 47 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.98 1bsaA1 PRO 47 HG3 -0.00 0.18 0.01 -0.04 2.03 2.17 1bsaA1 PRO 47 HD2 -0.01 0.08 -0.04 -0.04 3.68 3.67 1bsaA1 PRO 47 HD3 0.00 0.14 -0.65 -0.04 3.65 3.10 1bsaA1 GLY 48 H -0.03 0.12 0.23 -0.55 8.43 8.20 1bsaA1 GLY 48 HA2 -0.06 -0.02 0.36 -0.51 4.01 3.78 1bsaA1 GLY 48 HA3 -0.06 0.04 0.44 -0.51 4.01 3.92 1bsaA1 LYS 49 H -0.05 0.37 -0.22 -0.55 8.42 7.97 1bsaA1 LYS 49 HA -0.16 0.30 0.82 -0.75 4.32 4.53 1bsaA1 LYS 49 HB2 -0.10 0.01 -0.08 -0.04 1.87 1.65 1bsaA1 LYS 49 HB3 -0.13 -0.08 -0.09 -0.04 1.79 1.44 1bsaA1 LYS 49 HG2 -0.06 0.12 -0.35 -0.04 1.46 1.13 1bsaA1 LYS 49 HG3 -0.06 -0.11 -0.14 -0.04 1.46 1.11 1bsaA1 LYS 49 HD2 -0.05 -0.06 -0.20 -0.04 1.69 1.34 1bsaA1 LYS 49 HD3 -0.11 0.10 -0.19 -0.04 1.68 1.43 1bsaA1 LYS 49 HE2 -0.07 0.02 -0.17 -0.04 2.99 2.73 1bsaA1 LYS 49 HE3 -0.05 0.07 -0.20 -0.04 2.99 2.77 1bsaA1 SER 50 H -0.28 0.64 0.36 -0.55 8.46 8.64 1bsaA1 SER 50 HA -0.25 0.05 0.74 -0.75 4.49 4.27 1bsaA1 SER 50 HB2 -0.88 0.05 -0.03 -0.04 3.95 3.05 1bsaA1 SER 50 HB3 -0.17 -0.08 0.02 -0.04 3.93 3.66 1bsaA1 VAL 51 H -0.32 0.07 0.14 -0.55 8.24 7.58 1bsaA1 VAL 51 HA -0.10 0.41 0.71 -0.75 4.13 4.40 1bsaA1 VAL 51 HB -0.28 -0.05 0.17 -0.04 2.12 1.92 1bsaA1 VAL 51 HG13 -0.09 -0.03 -0.09 -0.04 0.97 0.72 1bsaA1 VAL 51 HG23 -0.72 0.02 -0.07 -0.04 0.95 0.14 1bsaA1 GLY 52 H 0.09 0.71 0.35 -0.55 8.43 9.04 1bsaA1 GLY 52 HA2 0.11 0.02 0.53 -0.51 4.01 4.16 1bsaA1 GLY 52 HA3 0.14 0.09 0.49 -0.51 4.01 4.22 1bsaA1 GLY 53 H 0.14 0.62 0.34 -0.55 8.43 8.99 1bsaA1 GLY 53 HA2 0.21 0.05 0.33 -0.51 4.01 4.10 1bsaA1 GLY 53 HA3 0.12 0.12 0.63 -0.51 4.01 4.38 1bsaA1 ASP 54 H 0.10 0.03 -0.07 -0.55 8.40 7.91 1bsaA1 ASP 54 HA 0.07 0.05 0.56 -0.75 4.63 4.56 1bsaA1 ASP 54 HB2 0.11 0.00 0.05 -0.04 2.71 2.83 1bsaA1 ASP 54 HB3 0.08 0.11 0.14 -0.04 2.70 2.99 1bsaA1 ILE 55 H 0.05 0.07 0.22 -0.55 8.25 8.04 1bsaA1 ILE 55 HA 0.03 0.33 0.68 -0.75 4.18 4.47 1bsaA1 ILE 55 HB 0.02 -0.10 -0.02 -0.04 1.89 1.75 1bsaA1 ILE 55 HG12 0.02 -0.08 0.13 -0.04 1.49 1.51 1bsaA1 ILE 55 HG13 0.00 0.01 0.04 -0.04 1.21 1.23 1bsaA1 ILE 55 HG23 0.02 0.02 -0.13 -0.04 0.93 0.80 1bsaA1 ILE 55 HD13 -0.00 0.02 -0.02 -0.04 0.88 0.83 1bsaA1 PHE 56 H 0.19 0.68 0.04 -0.55 8.34 8.70 1bsaA1 PHE 56 HA -0.02 0.05 0.68 -0.75 4.62 4.58 1bsaA1 PHE 56 HB2 0.04 0.03 -0.24 -0.04 3.15 2.93 1bsaA1 PHE 56 HB3 0.04 0.03 -0.25 -0.04 3.06 2.85 1bsaA1 PHE 56 HD2 -0.17 0.05 -0.18 -0.04 7.28 6.94 1bsaA1 PHE 56 HE2 -0.41 0.05 -0.11 -0.04 7.38 6.87 1bsaA1 PHE 56 HZ 0.04 0.09 -0.07 -0.04 7.32 7.34 1bsaA1 SER 57 H -0.40 0.14 0.06 -0.55 8.46 7.71 1bsaA1 SER 57 HA -0.13 0.17 0.47 -0.75 4.49 4.24 1bsaA1 SER 57 HB2 -0.15 0.09 0.05 -0.04 3.95 3.90 1bsaA1 SER 57 HB3 -0.18 0.04 0.09 -0.04 3.93 3.84 1bsaA1 ASN 58 H -1.37 0.06 -0.08 -0.55 8.53 6.60 1bsaA1 ASN 58 HA -0.28 -0.03 0.22 -0.75 4.76 3.92 1bsaA1 ASN 58 HB2 -0.13 -0.00 -0.39 -0.04 2.88 2.32 1bsaA1 ASN 58 HB3 -0.09 0.36 0.29 -0.04 2.79 3.31 1bsaA1 ASN 58 HD21 -0.19 0.56 -0.08 -0.04 7.03 7.28 1bsaA1 ASN 58 HD22 -0.01 0.06 -0.07 -0.04 7.74 7.67 1bsaA1 ARG 59 H -0.33 -0.03 -0.16 -0.55 8.46 7.39 1bsaA1 ARG 59 HA -0.11 0.14 0.32 -0.75 4.34 3.95 1bsaA1 GLU 60 H -0.09 -0.01 -0.25 -0.55 8.60 7.70 1bsaA1 GLU 60 HA -0.03 0.18 0.40 -0.75 4.29 4.08 1bsaA1 GLY 61 H -0.08 0.68 -0.63 -0.55 8.43 7.85 1bsaA1 GLY 61 HA2 -0.07 0.10 0.29 -0.51 4.01 3.82 1bsaA1 GLY 61 HA3 -0.04 0.04 0.30 -0.51 4.01 3.80 1bsaA1 LYS 62 H -0.06 -0.16 -0.91 -0.55 8.42 6.75 1bsaA1 LYS 62 HA -0.03 0.12 0.28 -0.75 4.32 3.94 1bsaA1 LYS 62 HB2 0.06 -0.13 -0.10 -0.04 1.87 1.67 1bsaA1 LYS 62 HB3 0.14 -0.01 -0.07 -0.04 1.79 1.81 1bsaA1 LYS 62 HG2 0.08 0.03 0.03 -0.04 1.46 1.56 1bsaA1 LYS 62 HG3 0.05 0.09 -0.04 -0.04 1.46 1.52 1bsaA1 LYS 62 HD2 0.20 0.23 0.04 -0.04 1.69 2.12 1bsaA1 LYS 62 HD3 0.10 -0.04 0.04 -0.04 1.68 1.74 1bsaA1 LYS 62 HE2 0.14 -0.19 -0.02 -0.04 2.99 2.88 1bsaA1 LYS 62 HE3 0.33 -0.07 -0.08 -0.04 2.99 3.12 1bsaA1 LEU 63 H -0.35 0.03 -0.41 -0.55 8.37 7.09 1bsaA1 LEU 63 HA -0.64 0.17 0.71 -0.75 4.35 3.84 1bsaA1 LEU 63 HB2 -1.29 -0.03 -0.15 -0.04 1.64 0.13 1bsaA1 LEU 63 HB3 -1.59 0.08 -0.11 -0.04 1.64 -0.02 1bsaA1 LEU 63 HG -1.50 -0.06 -0.28 -0.04 1.64 -0.23 1bsaA1 LEU 63 HD13 -1.65 -0.02 -0.18 -0.04 0.93 -0.96 1bsaA1 LEU 63 HD23 -1.48 0.01 -0.16 -0.04 0.89 -0.78 1bsaA1 PRO 64 HA 0.03 -0.01 0.40 -0.51 4.44 4.35 1bsaA1 PRO 64 HB2 0.17 0.06 -0.03 -0.04 2.28 2.43 1bsaA1 PRO 64 HB3 0.08 0.03 0.07 -0.04 2.02 2.15 1bsaA1 PRO 64 HG2 0.42 -0.01 0.02 -0.04 2.03 2.41 1bsaA1 PRO 64 HG3 0.21 0.02 0.01 -0.04 2.03 2.22 1bsaA1 PRO 64 HD2 -0.78 0.02 0.13 -0.04 3.68 3.00 1bsaA1 PRO 64 HD3 -0.23 0.18 0.10 -0.04 3.65 3.66 1bsaA1 GLY 65 H 0.07 0.11 0.21 -0.55 8.43 8.28 1bsaA1 GLY 65 HA2 0.21 0.14 0.72 -0.51 4.01 4.57 1bsaA1 GLY 65 HA3 0.08 0.02 0.34 -0.51 4.01 3.93 1bsaA1 LYS 66 H 0.04 0.40 0.25 -0.55 8.42 8.56 1bsaA1 LYS 66 HA 0.01 0.05 0.41 -0.75 4.32 4.05 1bsaA1 LYS 66 HB2 0.01 0.17 -0.02 -0.04 1.87 1.99 1bsaA1 LYS 66 HB3 -0.03 -0.05 -0.12 -0.04 1.79 1.55 1bsaA1 LYS 66 HG2 -0.02 0.05 0.07 -0.04 1.46 1.52 1bsaA1 LYS 66 HG3 -0.00 -0.01 0.10 -0.04 1.46 1.51 1bsaA1 LYS 66 HD2 -0.03 -0.03 -0.08 -0.04 1.69 1.51 1bsaA1 LYS 66 HD3 -0.04 0.06 -0.06 -0.04 1.68 1.59 1bsaA1 LYS 66 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1bsaA1 LYS 66 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1bsaA1 SER 67 H -0.01 0.15 0.14 -0.55 8.46 8.20 1bsaA1 SER 67 HA -0.02 0.06 0.53 -0.75 4.49 4.31 1bsaA1 SER 67 HB2 -0.02 0.01 0.14 -0.04 3.95 4.05 1bsaA1 SER 67 HB3 -0.02 0.04 -0.03 -0.04 3.93 3.88 1bsaA1 GLY 68 H -0.03 0.15 0.21 -0.55 8.43 8.21 1bsaA1 GLY 68 HA2 -0.05 0.02 0.31 -0.51 4.01 3.77 1bsaA1 GLY 68 HA3 -0.06 0.13 0.52 -0.51 4.01 4.08 1bsaA1 ARG 69 H -0.07 0.36 -0.33 -0.55 8.46 7.87 1bsaA1 ARG 69 HA -0.24 0.09 0.76 -0.75 4.34 4.19 1bsaA1 ARG 69 HB2 -0.18 0.01 -0.11 -0.04 1.90 1.58 1bsaA1 ARG 69 HB3 -0.11 0.04 0.10 -0.04 1.80 1.79 1bsaA1 ARG 69 HG2 -0.81 0.06 -0.35 -0.04 1.67 0.53 1bsaA1 ARG 69 HG3 -0.61 -0.22 0.02 -0.04 1.67 0.82 1bsaA1 ARG 69 HD2 -0.01 0.01 -0.08 -0.04 3.22 3.10 1bsaA1 ARG 69 HD3 -0.49 0.06 -0.10 -0.04 3.22 2.64 1bsaA1 THR 70 H -0.30 0.13 0.24 -0.55 8.28 7.81 1bsaA1 THR 70 HA -0.07 0.19 0.83 -0.75 4.39 4.59 1bsaA1 THR 70 HB -0.19 -0.01 0.03 -0.04 4.32 4.11 1bsaA1 THR 70 HG23 -0.06 0.03 -0.08 -0.04 1.22 1.06 1bsaA1 TRP 71 H 0.17 0.23 0.19 -0.55 7.97 8.01 1bsaA1 TRP 71 HA -0.18 0.30 1.06 -0.75 4.62 5.04 1bsaA1 TRP 71 HB2 0.08 0.16 0.04 -0.04 3.23 3.47 1bsaA1 TRP 71 HB3 -0.01 -0.03 -0.04 -0.04 3.23 3.11 1bsaA1 TRP 71 HD1 -0.05 0.06 -0.17 -0.04 7.22 7.01 1bsaA1 TRP 71 HE1 -0.09 0.26 -0.21 -0.04 10.20 10.13 1bsaA1 TRP 71 HE3 -0.10 0.01 -0.37 -0.04 7.59 7.09 1bsaA1 TRP 71 HZ2 -0.11 0.24 -0.09 -0.04 7.44 7.44 1bsaA1 TRP 71 HZ3 0.16 0.10 -0.36 -0.04 7.13 6.99 1bsaA1 TRP 71 HH2 0.13 -0.03 -0.18 -0.04 7.19 7.08 1bsaA1 ARG 72 H -0.17 0.59 0.37 -0.55 8.46 8.70 1bsaA1 ARG 72 HA -0.05 0.16 0.89 -0.75 4.34 4.58 1bsaA1 ARG 72 HB2 -1.18 0.00 -0.01 -0.04 1.90 0.67 1bsaA1 ARG 72 HB3 -0.25 -0.04 0.02 -0.04 1.80 1.50 1bsaA1 ARG 72 HG2 -0.05 0.01 -0.42 -0.04 1.67 1.17 1bsaA1 ARG 72 HG3 -0.15 -0.01 -0.43 -0.04 1.67 1.04 1bsaA1 ARG 72 HD2 -0.13 -0.01 -0.14 -0.04 3.22 2.90 1bsaA1 ARG 72 HD3 0.04 0.08 -0.06 -0.04 3.22 3.24 1bsaA1 GLU 73 H 0.03 0.55 0.23 -0.55 8.60 8.87 1bsaA1 GLU 73 HA 0.14 0.44 1.05 -0.75 4.29 5.16 1bsaA1 GLU 73 HB2 0.18 0.01 0.03 -0.04 2.09 2.28 1bsaA1 GLU 73 HB3 0.12 -0.04 -0.17 -0.04 1.99 1.85 1bsaA1 GLU 73 HG2 0.18 0.10 -0.18 -0.04 2.34 2.40 1bsaA1 GLU 73 HG3 0.16 -0.10 -0.26 -0.04 2.34 2.10 1bsaA1 ALA 74 H 0.15 0.58 0.40 -0.55 8.40 8.98 1bsaA1 ALA 74 HA 0.09 0.04 0.79 -0.75 4.34 4.50 1bsaA1 ALA 74 HB3 -0.16 0.03 0.04 -0.04 1.41 1.28 1bsaA1 ASP 75 H 0.17 0.61 0.34 -0.55 8.40 8.98 1bsaA1 ASP 75 HA 0.01 0.14 0.64 -0.75 4.63 4.67 1bsaA1 ASP 75 HB2 0.04 0.05 0.20 -0.04 2.71 2.95 1bsaA1 ASP 75 HB3 0.01 -0.01 -0.02 -0.04 2.70 2.64 1bsaA1 ILE 76 H -0.07 0.54 0.25 -0.55 8.25 8.43 1bsaA1 ILE 76 HA -0.11 0.24 0.86 -0.75 4.18 4.43 1bsaA1 ILE 76 HB -0.63 -0.06 -0.17 -0.04 1.89 0.99 1bsaA1 ILE 76 HG12 -0.14 0.00 -0.44 -0.04 1.49 0.87 1bsaA1 ILE 76 HG13 -0.63 -0.04 -0.30 -0.04 1.21 0.20 1bsaA1 ILE 76 HG23 -1.05 0.01 -0.08 -0.04 0.93 -0.24 1bsaA1 ILE 76 HD13 -0.12 0.04 -0.39 -0.04 0.88 0.37 1bsaA1 ASN 77 H -0.13 0.83 0.34 -0.55 8.53 9.02 1bsaA1 ASN 77 HA -0.08 0.07 0.32 -0.75 4.76 4.32 1bsaA1 ASN 77 HB2 -0.06 0.13 -0.12 -0.04 2.88 2.79 1bsaA1 ASN 77 HB3 -0.04 0.01 0.21 -0.04 2.79 2.93 1bsaA1 ASN 77 HD21 0.04 -0.05 -0.00 -0.04 7.03 6.97 1bsaA1 ASN 77 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.67 1bsaA1 TYR 78 H 0.06 0.10 -0.42 -0.55 8.29 7.48 1bsaA1 TYR 78 HA -0.05 0.06 0.63 -0.75 4.56 4.45 1bsaA1 TYR 78 HB2 -0.07 -0.06 -0.04 -0.04 3.06 2.85 1bsaA1 TYR 78 HB3 -0.12 0.06 -0.04 -0.04 2.98 2.84 1bsaA1 TYR 78 HD2 -0.09 0.05 -0.12 -0.04 7.15 6.95 1bsaA1 TYR 78 HE2 -0.06 0.20 -0.46 -0.04 6.85 6.48 1bsaA1 THR 79 H -0.83 0.05 0.16 -0.55 8.28 7.12 1bsaA1 THR 79 HA -0.32 0.26 0.83 -0.75 4.39 4.40 1bsaA1 THR 79 HB -0.20 -0.01 0.01 -0.04 4.32 4.08 1bsaA1 THR 79 HG23 -0.13 0.00 -0.17 -0.04 1.22 0.88 1bsaA1 SER 80 H -0.65 0.25 0.26 -0.55 8.46 7.77 1bsaA1 SER 80 HA -0.26 0.08 0.66 -0.75 4.49 4.21 1bsaA1 SER 80 HB2 -0.08 -0.05 0.06 -0.04 3.95 3.84 1bsaA1 SER 80 HB3 -0.14 0.13 -0.14 -0.04 3.93 3.74 1bsaA1 GLY 81 H 0.03 0.06 0.18 -0.55 8.43 8.15 1bsaA1 GLY 81 HA2 -0.02 0.21 0.45 -0.51 4.01 4.15 1bsaA1 GLY 81 HA3 0.07 0.08 0.76 -0.51 4.01 4.41 1bsaA1 PHE 82 H 0.24 0.11 0.21 -0.55 8.34 8.35 1bsaA1 PHE 82 HA 0.21 -0.04 0.54 -0.75 4.62 4.57 1bsaA1 PHE 82 HB2 0.11 -0.00 0.15 -0.04 3.15 3.37 1bsaA1 PHE 82 HB3 0.14 0.10 0.11 -0.04 3.06 3.37 1bsaA1 PHE 82 HD2 0.11 -0.01 0.10 -0.04 7.28 7.44 1bsaA1 PHE 82 HE2 0.05 0.02 -0.02 -0.04 7.38 7.40 1bsaA1 PHE 82 HZ 0.04 0.14 -0.10 -0.04 7.32 7.36 1bsaA1 ARG 83 H 0.36 0.02 0.18 -0.55 8.46 8.47 1bsaA1 ARG 83 HA 0.14 0.02 0.42 -0.75 4.34 4.17 1bsaA1 ARG 83 HB2 0.23 -0.03 0.12 -0.04 1.90 2.18 1bsaA1 ARG 83 HB3 0.09 0.09 0.09 -0.04 1.80 2.03 1bsaA1 ARG 83 HG2 -0.35 0.01 0.05 -0.04 1.67 1.34 1bsaA1 ARG 83 HG3 -0.02 -0.03 0.06 -0.04 1.67 1.63 1bsaA1 ARG 83 HD2 -0.33 -0.03 0.01 -0.04 3.22 2.83 1bsaA1 ARG 83 HD3 0.25 -0.01 0.03 -0.04 3.22 3.46 1bsaA1 ASN 84 H 0.14 0.06 0.15 -0.55 8.53 8.33 1bsaA1 ASN 84 HA 0.12 0.19 0.64 -0.75 4.76 4.96 1bsaA1 ASN 84 HB2 0.05 -0.10 0.21 -0.04 2.88 3.00 1bsaA1 ASN 84 HB3 0.10 0.12 0.07 -0.04 2.79 3.03 1bsaA1 ASN 84 HD21 0.03 0.53 0.04 -0.04 7.03 7.59 1bsaA1 ASN 84 HD22 0.04 0.06 -0.05 -0.04 7.74 7.75 1bsaA1 SER 85 H 0.02 0.17 0.16 -0.55 8.46 8.26 1bsaA1 SER 85 HA -0.45 0.19 0.69 -0.75 4.49 4.17 1bsaA1 SER 85 HB2 -0.01 -0.14 0.01 -0.04 3.95 3.76 1bsaA1 SER 85 HB3 0.13 0.06 -0.02 -0.04 3.93 4.07 1bsaA1 ASP 86 H -0.05 0.09 -0.08 -0.55 8.40 7.81 1bsaA1 ASP 86 HA 0.02 0.24 0.81 -0.75 4.63 4.95 1bsaA1 ASP 86 HB2 -0.05 0.20 0.15 -0.04 2.71 2.97 1bsaA1 ASP 86 HB3 0.09 -0.01 0.01 -0.04 2.70 2.76 1bsaA1 ARG 87 H 0.05 0.68 0.47 -0.55 8.46 9.11 1bsaA1 ARG 87 HA -0.01 0.28 1.11 -0.75 4.34 4.97 1bsaA1 ARG 87 HB2 -0.22 -0.12 -0.04 -0.04 1.90 1.49 1bsaA1 ARG 87 HB3 -0.01 0.06 0.04 -0.04 1.80 1.84 1bsaA1 ARG 87 HG2 -0.34 -0.09 -0.82 -0.04 1.67 0.38 1bsaA1 ARG 87 HG3 -0.92 -0.07 -0.19 -0.04 1.67 0.45 1bsaA1 ARG 87 HD2 0.09 -0.06 -0.20 -0.04 3.22 3.01 1bsaA1 ARG 87 HD3 -0.03 0.09 -0.14 -0.04 3.22 3.11 1bsaA1 ILE 88 H 0.11 0.68 0.38 -0.55 8.25 8.88 1bsaA1 ILE 88 HA 0.31 0.23 0.95 -0.75 4.18 4.92 1bsaA1 ILE 88 HB 0.16 -0.05 -0.06 -0.04 1.89 1.90 1bsaA1 ILE 88 HG12 0.27 0.07 -0.04 -0.04 1.49 1.75 1bsaA1 ILE 88 HG13 0.35 0.01 0.05 -0.04 1.21 1.58 1bsaA1 ILE 88 HG23 0.15 -0.00 -0.17 -0.04 0.93 0.87 1bsaA1 ILE 88 HD13 0.16 -0.01 -0.12 -0.04 0.88 0.87 1bsaA1 LEU 89 H 0.29 0.65 0.29 -0.55 8.37 9.05 1bsaA1 LEU 89 HA 0.17 0.38 0.93 -0.75 4.35 5.07 1bsaA1 LEU 89 HB2 0.12 -0.03 -0.01 -0.04 1.64 1.68 1bsaA1 LEU 89 HB3 -0.02 0.02 -0.05 -0.04 1.64 1.55 1bsaA1 LEU 89 HG -0.63 -0.02 -0.17 -0.04 1.64 0.77 1bsaA1 LEU 89 HD13 -0.44 0.03 -0.10 -0.04 0.93 0.38 1bsaA1 LEU 89 HD23 0.05 0.00 -0.33 -0.04 0.89 0.56 1bsaA1 TYR 90 H 0.05 0.61 0.29 -0.55 8.29 8.69 1bsaA1 TYR 90 HA 0.24 0.44 0.97 -0.75 4.56 5.46 1bsaA1 TYR 90 HB2 0.14 0.10 -0.04 -0.04 3.06 3.22 1bsaA1 TYR 90 HB3 0.23 -0.04 -0.15 -0.04 2.98 2.97 1bsaA1 TYR 90 HD2 -0.03 0.05 -0.32 -0.04 7.15 6.81 1bsaA1 TYR 90 HE2 0.06 -0.00 -0.30 -0.04 6.85 6.57 1bsaA1 SER 91 H -0.24 0.37 0.25 -0.55 8.46 8.29 1bsaA1 SER 91 HA -1.01 0.38 0.81 -0.75 4.49 3.92 1bsaA1 SER 91 HB2 -1.14 -0.01 0.13 -0.04 3.95 2.88 1bsaA1 SER 91 HB3 -2.36 0.10 0.01 -0.04 3.93 1.64 1bsaA1 SER 92 H -0.64 0.23 0.29 -0.55 8.46 7.79 1bsaA1 SER 92 HA -0.70 0.15 0.52 -0.75 4.49 3.70 1bsaA1 SER 92 HB2 -0.29 0.07 0.07 -0.04 3.95 3.77 1bsaA1 SER 92 HB3 -0.30 0.03 0.18 -0.04 3.93 3.80 1bsaA1 ASP 93 H -0.52 -0.04 -0.28 -0.55 8.40 7.02 1bsaA1 ASP 93 HA -0.23 0.30 0.82 -0.75 4.63 4.77 1bsaA1 ASP 93 HB2 -0.06 0.05 0.14 -0.04 2.71 2.79 1bsaA1 ASP 93 HB3 -0.14 0.05 -0.01 -0.04 2.70 2.55 1bsaA1 TRP 94 H -0.85 0.31 -0.56 -0.55 7.97 6.33 1bsaA1 TRP 94 HA 0.05 0.11 0.17 -0.75 4.62 4.20 1bsaA1 TRP 94 HB2 0.02 0.14 -0.04 -0.04 3.23 3.31 1bsaA1 TRP 94 HB3 0.07 -0.06 0.10 -0.04 3.23 3.29 1bsaA1 TRP 94 HD1 -0.10 -0.01 -0.24 -0.04 7.22 6.83 1bsaA1 TRP 94 HE1 -0.29 -0.01 -0.00 -0.04 10.20 9.86 1bsaA1 TRP 94 HE3 0.11 -0.11 -0.20 -0.04 7.59 7.36 1bsaA1 TRP 94 HZ2 0.07 0.05 0.01 -0.04 7.44 7.52 1bsaA1 TRP 94 HZ3 -0.05 -0.13 -0.20 -0.04 7.13 6.71 1bsaA1 TRP 94 HH2 0.15 -0.01 -0.30 -0.04 7.19 6.99 1bsaA1 LEU 95 H -0.12 -0.08 -0.07 -0.55 8.37 7.56 1bsaA1 LEU 95 HA 0.14 0.19 0.59 -0.75 4.35 4.51 1bsaA1 LEU 95 HB2 0.26 -0.09 -0.01 -0.04 1.64 1.76 1bsaA1 LEU 95 HB3 0.37 0.06 0.00 -0.04 1.64 2.03 1bsaA1 LEU 95 HG -0.01 -0.07 -0.11 -0.04 1.64 1.40 1bsaA1 LEU 95 HD13 0.25 0.01 -0.07 -0.04 0.93 1.08 1bsaA1 LEU 95 HD23 0.10 0.03 -0.07 -0.04 0.89 0.91 1bsaA1 ILE 96 H 0.10 0.53 0.24 -0.55 8.25 8.57 1bsaA1 ILE 96 HA 0.38 0.40 1.22 -0.75 4.18 5.42 1bsaA1 ILE 96 HB 0.11 -0.19 0.05 -0.04 1.89 1.82 1bsaA1 ILE 96 HG12 0.24 0.03 -0.37 -0.04 1.49 1.35 1bsaA1 ILE 96 HG13 0.16 -0.02 -0.04 -0.04 1.21 1.26 1bsaA1 ILE 96 HG23 0.22 0.01 -0.08 -0.04 0.93 1.04 1bsaA1 ILE 96 HD13 0.29 0.00 -0.13 -0.04 0.88 1.01 1bsaA1 TYR 97 H 0.42 0.71 0.43 -0.55 8.29 9.30 1bsaA1 TYR 97 HA 0.10 0.15 1.08 -0.75 4.56 5.13 1bsaA1 TYR 97 HB2 -0.00 -0.03 -0.03 -0.04 3.06 2.96 1bsaA1 TYR 97 HB3 0.11 -0.00 -0.03 -0.04 2.98 3.02 1bsaA1 TYR 97 HD2 0.22 -0.03 -0.42 -0.04 7.15 6.87 1bsaA1 TYR 97 HE2 0.21 0.01 -0.12 -0.04 6.85 6.91 1bsaA1 LYS 98 H 0.14 0.65 0.43 -0.55 8.42 9.08 1bsaA1 LYS 98 HA 0.18 0.29 1.20 -0.75 4.32 5.23 1bsaA1 LYS 98 HB2 -0.52 0.03 0.13 -0.04 1.87 1.47 1bsaA1 LYS 98 HB3 -0.26 -0.02 -0.01 -0.04 1.79 1.46 1bsaA1 LYS 98 HG2 -0.26 0.05 -0.05 -0.04 1.46 1.16 1bsaA1 LYS 98 HG3 -0.20 -0.06 -0.11 -0.04 1.46 1.05 1bsaA1 LYS 98 HD2 -0.62 -0.03 -0.16 -0.04 1.69 0.84 1bsaA1 LYS 98 HD3 -1.87 -0.03 -0.06 -0.04 1.68 -0.31 1bsaA1 LYS 98 HE2 -0.41 0.00 -0.06 -0.04 2.99 2.47 1bsaA1 LYS 98 HE3 -0.27 0.03 -0.08 -0.04 2.99 2.63 1bsaA1 THR 99 H 0.06 0.67 0.41 -0.55 8.28 8.87 1bsaA1 THR 99 HA -0.22 0.31 0.92 -0.75 4.39 4.65 1bsaA1 THR 99 HB -0.81 0.19 0.03 -0.04 4.32 3.69 1bsaA1 THR 99 HG23 -0.30 -0.00 0.02 -0.04 1.22 0.90 1bsaA1 THR 100 H -0.14 0.19 0.23 -0.55 8.28 8.01 1bsaA1 THR 100 HA 0.01 0.16 0.87 -0.75 4.39 4.68 1bsaA1 THR 100 HB 0.02 0.01 0.16 -0.04 4.32 4.47 1bsaA1 THR 100 HG23 -0.00 0.00 -0.08 -0.04 1.22 1.10 1bsaA1 ASP 101 H -0.18 -0.02 0.12 -0.55 8.40 7.77 1bsaA1 ASP 101 HA -0.02 0.28 0.89 -0.75 4.63 5.03 1bsaA1 ASP 101 HB2 -0.03 0.10 0.17 -0.04 2.71 2.91 1bsaA1 ASP 101 HB3 -0.05 0.05 -0.12 -0.04 2.70 2.54 1bsaA1 HIS 102 H -0.21 0.53 -0.07 -0.55 8.41 8.12 1bsaA1 HIS 102 HA -0.25 0.10 0.30 -0.75 4.63 4.03 1bsaA1 HIS 102 HB2 0.01 0.01 -0.31 -0.04 3.26 2.93 1bsaA1 HIS 102 HB3 0.09 0.05 0.30 -0.04 3.20 3.60 1bsaA1 HIS 102 HD2 0.48 -0.02 -0.11 -0.04 6.97 7.28 1bsaA1 HIS 102 HE1 0.10 0.07 -0.15 -0.04 7.75 7.73 1bsaA1 TYR 103 H -0.43 0.07 -0.03 -0.55 8.29 7.35 1bsaA1 TYR 103 HA -0.54 0.00 0.12 -0.75 4.56 3.40 1bsaA1 TYR 103 HB2 0.26 0.10 0.03 -0.04 3.06 3.40 1bsaA1 TYR 103 HB3 0.48 -0.02 0.04 -0.04 2.98 3.43 1bsaA1 TYR 103 HD2 0.04 0.10 -0.40 -0.04 7.15 6.84 1bsaA1 TYR 103 HE2 0.17 0.02 -0.13 -0.04 6.85 6.87 1bsaA1 GLN 104 H -0.11 0.09 -0.69 -0.55 8.47 7.22 1bsaA1 GLN 104 HA 0.03 0.12 0.44 -0.75 4.36 4.19 1bsaA1 GLN 104 HB2 -0.06 -0.09 0.06 -0.04 2.15 2.02 1bsaA1 GLN 104 HB3 -0.01 -0.01 0.02 -0.04 2.02 1.98 1bsaA1 GLN 104 HG2 0.06 -0.02 -0.00 -0.04 2.40 2.40 1bsaA1 GLN 104 HG3 0.04 0.34 0.03 -0.04 2.39 2.76 1bsaA1 GLN 104 HE21 0.02 -0.09 0.05 -0.04 6.97 6.90 1bsaA1 GLN 104 HE22 0.02 0.31 0.17 -0.04 7.69 8.14 1bsaA1 THR 105 H -0.33 -0.01 -0.04 -0.55 8.28 7.35 1bsaA1 THR 105 HA -0.10 0.11 0.70 -0.75 4.39 4.35 1bsaA1 THR 105 HB -0.11 -0.10 -0.02 -0.04 4.32 4.05 1bsaA1 THR 105 HG23 -0.08 -0.01 -0.10 -0.04 1.22 0.99 1bsaA1 PHE 106 H 0.09 0.30 0.16 -0.55 8.34 8.34 1bsaA1 PHE 106 HA -0.01 0.34 0.92 -0.75 4.62 5.13 1bsaA1 PHE 106 HB2 -0.10 0.08 -0.04 -0.04 3.15 3.04 1bsaA1 PHE 106 HB3 -0.01 -0.02 -0.08 -0.04 3.06 2.90 1bsaA1 PHE 106 HD2 -0.09 0.05 -0.31 -0.04 7.28 6.89 1bsaA1 PHE 106 HE2 -0.10 0.04 -0.23 -0.04 7.38 7.05 1bsaA1 PHE 106 HZ 0.07 -0.02 -0.12 -0.04 7.32 7.21 1bsaA1 THR 107 H 0.21 0.51 0.36 -0.55 8.28 8.80 1bsaA1 THR 107 HA 0.16 0.15 0.76 -0.75 4.39 4.70 1bsaA1 THR 107 HB 0.01 0.06 0.11 -0.04 4.32 4.46 1bsaA1 THR 107 HG23 0.01 0.00 -0.13 -0.04 1.22 1.06 1bsaA1 LYS 108 H 0.01 0.15 0.17 -0.55 8.42 8.19 1bsaA1 LYS 108 HA -0.82 0.12 0.69 -0.75 4.32 3.56 1bsaA1 LYS 108 HB2 -0.28 0.01 0.13 -0.04 1.87 1.68 1bsaA1 LYS 108 HB3 -0.12 -0.00 0.14 -0.04 1.79 1.76 1bsaA1 LYS 108 HG2 -0.19 -0.08 -0.14 -0.04 1.46 1.01 1bsaA1 LYS 108 HG3 -0.51 0.11 0.10 -0.04 1.46 1.13 1bsaA1 LYS 108 HD2 -0.04 -0.00 0.01 -0.04 1.69 1.62 1bsaA1 LYS 108 HD3 -0.05 -0.02 -0.03 -0.04 1.68 1.54 1bsaA1 LYS 108 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1bsaA1 LYS 108 HE3 -0.03 -0.12 -0.03 -0.04 2.99 2.77 1bsaA1 ILE 109 H -0.19 0.52 0.42 -0.55 8.25 8.45 1bsaA1 ILE 109 HA -0.06 0.16 0.81 -0.75 4.18 4.34 1bsaA1 ILE 109 HB -0.01 -0.03 0.00 -0.04 1.89 1.81 1bsaA1 ILE 109 HG12 0.01 -0.05 -0.30 -0.04 1.49 1.12 1bsaA1 ILE 109 HG13 0.04 0.06 -0.23 -0.04 1.21 1.05 1bsaA1 ILE 109 HG23 -0.12 0.00 -0.18 -0.04 0.93 0.59 1bsaA1 ILE 109 HD13 0.11 -0.02 -0.16 -0.04 0.88 0.77 1bsaA1 ARG 110 H -0.08 0.37 0.21 -0.55 8.46 8.41 1bsaA1 ARG 110 HA 0.01 0.20 0.42 -0.75 4.34 4.20 1bsaA1 ARG 110 HB2 0.08 -0.04 0.06 -0.04 1.90 1.96 1bsaA1 ARG 110 HB3 0.06 0.09 0.10 -0.04 1.80 2.01 1bsaA1 ARG 110 HG2 0.04 -0.03 -0.57 -0.04 1.67 1.08 1bsaA1 ARG 110 HG3 0.07 -0.01 -0.13 -0.04 1.67 1.55 1bsaA1 ARG 110 HD2 0.03 0.00 0.01 -0.04 3.22 3.22 1bsaA1 ARG 110 HD3 0.02 0.11 0.15 -0.04 3.22 3.46