============================================================================= 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 6 1.000 22.717 53.130 39.298 -99.200 -91.000 TYR 12 0.840 25.822 42.135 49.003 -99.200 -91.000 TYR 16 0.840 26.937 42.019 53.877 -99.200 -91.000 HIS 17 0.900 33.460 46.161 53.768 -99.200 -91.000 TYR 23 0.840 26.422 42.664 40.087 -99.200 -91.000 TRP 34 1.040 28.177 38.212 27.167 -99.200 -91.000 TRP6 34 1.020 29.712 39.944 27.629 -99.200 -91.000 PHE 55 1.000 36.193 53.539 34.928 -99.200 -91.000 TRP 70 1.040 38.339 54.925 41.385 -99.200 -91.000 TRP6 70 1.020 36.351 55.425 42.581 -99.200 -91.000 TYR 77 0.840 21.824 42.138 31.385 -99.200 -91.000 PHE 81 1.000 22.764 43.357 21.617 -99.200 -91.000 TYR 89 0.840 33.074 47.704 43.194 -99.200 -91.000 TRP 93 1.040 34.881 49.543 51.004 -99.200 -91.000 TRP6 93 1.020 34.570 47.873 49.321 -99.200 -91.000 TYR 96 0.840 32.262 59.282 43.043 -99.200 -91.000 HIS 101 0.900 27.163 52.893 27.465 -99.200 -91.000 TYR 102 0.840 31.797 52.598 31.615 -99.200 -91.000 PHE 105 1.000 32.405 58.014 36.006 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1bnjA1 VAL 3 H -0.06 0.13 0.07 -0.55 8.24 7.84 1bnjA1 VAL 3 HA -0.11 0.06 0.16 -0.75 4.13 3.49 1bnjA1 VAL 3 HB -0.11 -0.00 -0.36 -0.04 2.12 1.61 1bnjA1 VAL 3 HG13 -0.13 0.03 0.04 -0.04 0.97 0.88 1bnjA1 VAL 3 HG23 -0.07 0.02 0.02 -0.04 0.95 0.89 1bnjA1 ILE 4 H -0.10 0.20 0.01 -0.55 8.25 7.81 1bnjA1 ILE 4 HA -0.02 0.11 0.64 -0.75 4.18 4.15 1bnjA1 ILE 4 HB -0.13 0.02 0.17 -0.04 1.89 1.91 1bnjA1 ILE 4 HG12 0.00 0.08 -0.08 -0.04 1.49 1.45 1bnjA1 ILE 4 HG13 -0.06 -0.25 -0.05 -0.04 1.21 0.81 1bnjA1 ILE 4 HG23 0.02 0.04 -0.19 -0.04 0.93 0.76 1bnjA1 ILE 4 HD13 0.05 0.05 0.01 -0.04 0.88 0.95 1bnjA1 ASN 5 H -0.03 0.19 0.04 -0.55 8.53 8.18 1bnjA1 ASN 5 HA 0.05 0.24 0.53 -0.75 4.76 4.83 1bnjA1 ASN 5 HB2 -0.07 0.02 0.10 -0.04 2.88 2.90 1bnjA1 ASN 5 HB3 -0.13 0.03 -0.29 -0.04 2.79 2.36 1bnjA1 ASN 5 HD21 -0.06 0.01 -0.20 -0.04 7.03 6.73 1bnjA1 ASN 5 HD22 -0.06 0.37 -0.10 -0.04 7.74 7.92 1bnjA1 THR 6 H -0.01 0.05 0.09 -0.55 8.28 7.86 1bnjA1 THR 6 HA -0.10 0.29 0.95 -0.75 4.39 4.77 1bnjA1 THR 6 HB 0.04 0.01 0.13 -0.04 4.32 4.46 1bnjA1 THR 6 HG23 0.00 0.06 0.02 -0.04 1.22 1.26 1bnjA1 PHE 7 H -0.07 0.23 0.12 -0.55 8.34 8.06 1bnjA1 PHE 7 HA 0.04 0.12 0.29 -0.75 4.62 4.32 1bnjA1 PHE 7 HB2 0.02 -0.01 0.14 -0.04 3.15 3.26 1bnjA1 PHE 7 HB3 0.03 0.09 -0.02 -0.04 3.06 3.12 1bnjA1 PHE 7 HD2 0.03 0.00 0.02 -0.04 7.28 7.29 1bnjA1 PHE 7 HE2 0.01 0.14 -0.09 -0.04 7.38 7.40 1bnjA1 PHE 7 HZ -0.02 0.05 0.07 -0.04 7.32 7.37 1bnjA1 ASP 8 H 0.15 0.08 -0.11 -0.55 8.40 7.98 1bnjA1 ASP 8 HA 0.10 0.17 0.25 -0.75 4.63 4.40 1bnjA1 ASP 8 HB2 0.07 -0.06 0.08 -0.04 2.71 2.76 1bnjA1 ASP 8 HB3 0.05 0.09 -0.03 -0.04 2.70 2.77 1bnjA1 GLY 9 H 0.06 -0.02 -0.16 -0.55 8.43 7.76 1bnjA1 GLY 9 HA2 0.07 0.10 0.33 -0.51 4.01 4.01 1bnjA1 GLY 9 HA3 0.05 -0.06 0.28 -0.51 4.01 3.77 1bnjA1 VAL 10 H 0.04 0.79 -0.18 -0.55 8.24 8.35 1bnjA1 VAL 10 HA 0.04 0.07 0.51 -0.75 4.13 3.99 1bnjA1 VAL 10 HB 0.01 0.05 -0.07 -0.04 2.12 2.07 1bnjA1 VAL 10 HG13 -0.13 0.01 -0.13 -0.04 0.97 0.67 1bnjA1 VAL 10 HG23 0.07 0.04 -0.22 -0.04 0.95 0.80 1bnjA1 ALA 11 H 0.09 0.41 -0.15 -0.55 8.40 8.21 1bnjA1 ALA 11 HA 0.10 0.01 0.35 -0.75 4.34 4.03 1bnjA1 ALA 11 HB3 0.10 -0.01 0.04 -0.04 1.41 1.51 1bnjA1 ASP 12 H 0.06 0.75 -0.03 -0.55 8.40 8.63 1bnjA1 ASP 12 HA -0.03 0.06 0.48 -0.75 4.63 4.38 1bnjA1 ASP 12 HB2 0.04 0.03 0.07 -0.04 2.71 2.81 1bnjA1 ASP 12 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.64 1bnjA1 TYR 13 H 0.17 0.41 -0.26 -0.55 8.29 8.05 1bnjA1 TYR 13 HA 0.02 0.01 0.57 -0.75 4.56 4.40 1bnjA1 TYR 13 HB2 0.03 0.11 0.20 -0.04 3.06 3.36 1bnjA1 TYR 13 HB3 -0.01 0.07 0.23 -0.04 2.98 3.24 1bnjA1 TYR 13 HD2 0.03 0.10 -0.11 -0.04 7.15 7.12 1bnjA1 TYR 13 HE2 -0.03 0.07 -0.20 -0.04 6.85 6.64 1bnjA1 LEU 14 H 0.05 0.62 -0.07 -0.55 8.37 8.43 1bnjA1 LEU 14 HA -0.14 0.03 0.33 -0.75 4.35 3.81 1bnjA1 LEU 14 HB2 0.02 0.17 0.11 -0.04 1.64 1.90 1bnjA1 LEU 14 HB3 0.11 -0.01 -0.18 -0.04 1.64 1.52 1bnjA1 LEU 14 HG -0.09 0.07 -0.05 -0.04 1.64 1.54 1bnjA1 LEU 14 HD13 -0.23 -0.03 -0.21 -0.04 0.93 0.42 1bnjA1 LEU 14 HD23 -0.24 -0.00 -0.29 -0.04 0.89 0.32 1bnjA1 GLN 15 H -0.17 0.36 -0.17 -0.55 8.47 7.94 1bnjA1 GLN 15 HA -0.40 0.09 0.50 -0.75 4.36 3.80 1bnjA1 GLN 15 HB2 -0.13 0.03 0.03 -0.04 2.15 2.04 1bnjA1 GLN 15 HB3 -0.09 -0.01 0.04 -0.04 2.02 1.92 1bnjA1 GLN 15 HG2 0.15 0.04 0.05 -0.04 2.40 2.60 1bnjA1 GLN 15 HG3 0.05 0.11 0.06 -0.04 2.39 2.56 1bnjA1 GLN 15 HE21 0.10 -0.17 0.10 -0.04 6.97 6.95 1bnjA1 GLN 15 HE22 0.22 0.41 0.16 -0.04 7.69 8.44 1bnjA1 THR 16 H -0.54 0.17 -0.39 -0.55 8.28 6.97 1bnjA1 THR 16 HA -0.59 0.13 0.72 -0.75 4.39 3.90 1bnjA1 THR 16 HB -1.41 -0.00 0.13 -0.04 4.32 3.01 1bnjA1 THR 16 HG23 -0.88 -0.02 -0.04 -0.04 1.22 0.24 1bnjA1 TYR 17 H -0.84 0.62 0.17 -0.55 8.29 7.69 1bnjA1 TYR 17 HA -0.46 0.17 0.72 -0.75 4.56 4.23 1bnjA1 TYR 17 HB2 -0.59 0.13 0.06 -0.04 3.06 2.62 1bnjA1 TYR 17 HB3 -0.27 -0.04 0.05 -0.04 2.98 2.68 1bnjA1 TYR 17 HD2 -0.93 0.02 0.05 -0.04 7.15 6.25 1bnjA1 TYR 17 HE2 -0.28 -0.02 -0.03 -0.04 6.85 6.47 1bnjA1 HIS 18 H -1.07 0.38 -0.13 -0.55 8.41 7.05 1bnjA1 HIS 18 HA -1.45 0.18 0.32 -0.75 4.63 2.93 1bnjA1 HIS 18 HB2 -0.09 0.01 0.07 -0.04 3.26 3.22 1bnjA1 HIS 18 HB3 0.01 -0.05 0.13 -0.04 3.20 3.24 1bnjA1 HIS 18 HD2 -2.46 0.03 0.04 -0.04 6.97 4.53 1bnjA1 HIS 18 HE1 -0.22 -0.06 -0.05 -0.04 7.75 7.38 1bnjA1 LYS 19 H -0.06 0.22 -0.22 -0.55 8.42 7.81 1bnjA1 LYS 19 HA 0.19 0.01 0.35 -0.75 4.32 4.11 1bnjA1 LYS 19 HB2 0.13 -0.09 0.13 -0.04 1.87 2.00 1bnjA1 LYS 19 HB3 0.13 0.16 -0.08 -0.04 1.79 1.96 1bnjA1 LYS 19 HG2 0.25 -0.13 -0.26 -0.04 1.46 1.29 1bnjA1 LYS 19 HG3 0.16 0.20 -0.19 -0.04 1.46 1.59 1bnjA1 LYS 19 HD2 0.08 -0.04 -0.05 -0.04 1.69 1.63 1bnjA1 LYS 19 HD3 0.08 0.19 -0.09 -0.04 1.68 1.81 1bnjA1 LYS 19 HE2 0.10 -0.02 -0.08 -0.04 2.99 2.95 1bnjA1 LYS 19 HE3 0.01 -0.04 -0.04 -0.04 2.99 2.88 1bnjA1 LEU 20 H 0.06 0.07 0.07 -0.55 8.37 8.02 1bnjA1 LEU 20 HA -0.14 0.05 0.55 -0.75 4.35 4.06 1bnjA1 LEU 20 HB2 -0.02 0.02 0.03 -0.04 1.64 1.63 1bnjA1 LEU 20 HB3 -0.17 0.06 -0.00 -0.04 1.64 1.49 1bnjA1 LEU 20 HG -0.20 -0.01 -0.08 -0.04 1.64 1.31 1bnjA1 LEU 20 HD13 -0.19 -0.01 -0.21 -0.04 0.93 0.49 1bnjA1 LEU 20 HD23 -0.61 -0.00 -0.09 -0.04 0.89 0.15 1bnjA1 PRO 21 HA -0.52 0.15 0.41 -0.51 4.44 3.96 1bnjA1 PRO 21 HB2 -0.20 -0.16 0.09 -0.04 2.28 1.97 1bnjA1 PRO 21 HB3 -0.71 0.02 0.15 -0.04 2.02 1.43 1bnjA1 PRO 21 HG2 -0.02 0.21 0.12 -0.04 2.03 2.29 1bnjA1 PRO 21 HG3 -0.66 0.06 0.09 -0.04 2.03 1.48 1bnjA1 PRO 21 HD2 0.01 0.09 0.16 -0.04 3.68 3.89 1bnjA1 PRO 21 HD3 -0.28 0.18 0.23 -0.04 3.65 3.75 1bnjA1 ASP 22 H -0.09 0.08 0.13 -0.55 8.40 7.97 1bnjA1 ASP 22 HA 0.01 0.32 0.42 -0.75 4.63 4.62 1bnjA1 ASP 22 HB2 -0.04 -0.05 -0.10 -0.04 2.71 2.48 1bnjA1 ASP 22 HB3 -0.01 0.09 0.17 -0.04 2.70 2.90 1bnjA1 ASN 23 H -0.10 -0.05 -0.35 -0.55 8.53 7.48 1bnjA1 ASN 23 HA -0.14 0.22 0.56 -0.75 4.76 4.65 1bnjA1 ASN 23 HB2 -0.25 0.31 0.24 -0.04 2.88 3.13 1bnjA1 ASN 23 HB3 -0.15 -0.12 0.09 -0.04 2.79 2.57 1bnjA1 ASN 23 HD21 -0.46 0.15 -0.20 -0.04 7.03 6.48 1bnjA1 ASN 23 HD22 -0.50 0.11 -0.10 -0.04 7.74 7.21 1bnjA1 TYR 24 H 0.08 0.25 -0.35 -0.55 8.29 7.72 1bnjA1 TYR 24 HA -0.07 0.33 0.95 -0.75 4.56 5.02 1bnjA1 TYR 24 HB2 -0.04 0.14 -0.01 -0.04 3.06 3.10 1bnjA1 TYR 24 HB3 -0.01 0.01 -0.18 -0.04 2.98 2.76 1bnjA1 TYR 24 HD2 -0.09 0.04 -0.35 -0.04 7.15 6.71 1bnjA1 TYR 24 HE2 -0.09 0.11 0.01 -0.04 6.85 6.84 1bnjA1 ILE 25 H 0.04 0.53 0.43 -0.55 8.25 8.70 1bnjA1 ILE 25 HA 0.04 0.10 0.74 -0.75 4.18 4.31 1bnjA1 ILE 25 HB -0.02 -0.08 -0.00 -0.04 1.89 1.75 1bnjA1 ILE 25 HG12 -0.11 0.06 -0.16 -0.04 1.49 1.24 1bnjA1 ILE 25 HG13 -0.13 -0.12 -0.17 -0.04 1.21 0.75 1bnjA1 ILE 25 HG23 -0.01 0.02 -0.25 -0.04 0.93 0.65 1bnjA1 ILE 25 HD13 -0.08 0.00 -0.19 -0.04 0.88 0.57 1bnjA1 THR 26 H 0.04 0.13 0.18 -0.55 8.28 8.08 1bnjA1 THR 26 HA 0.04 0.05 0.58 -0.75 4.39 4.31 1bnjA1 THR 26 HB 0.06 -0.05 0.08 -0.04 4.32 4.37 1bnjA1 THR 26 HG23 0.07 0.06 -0.00 -0.04 1.22 1.31 1bnjA1 LYS 27 H 0.07 0.17 0.14 -0.55 8.42 8.24 1bnjA1 LYS 27 HA 0.05 0.12 0.42 -0.75 4.32 4.16 1bnjA1 LYS 27 HB2 0.16 -0.01 0.13 -0.04 1.87 2.11 1bnjA1 LYS 27 HB3 0.35 0.00 0.01 -0.04 1.79 2.11 1bnjA1 LYS 27 HG2 0.05 -0.00 0.05 -0.04 1.46 1.52 1bnjA1 LYS 27 HG3 0.13 -0.00 0.06 -0.04 1.46 1.61 1bnjA1 LYS 27 HD2 0.62 0.00 0.00 -0.04 1.69 2.27 1bnjA1 LYS 27 HD3 0.26 0.00 -0.01 -0.04 1.68 1.89 1bnjA1 LYS 27 HE2 0.32 0.00 -0.03 -0.04 2.99 3.24 1bnjA1 LYS 27 HE3 0.27 0.03 -0.01 -0.04 2.99 3.23 1bnjA1 SER 28 H 0.10 0.09 -0.11 -0.55 8.46 8.00 1bnjA1 SER 28 HA 0.11 0.11 0.38 -0.75 4.49 4.34 1bnjA1 SER 28 HB2 0.06 0.10 0.05 -0.04 3.95 4.12 1bnjA1 SER 28 HB3 0.07 0.02 0.08 -0.04 3.93 4.06 1bnjA1 GLU 29 H 0.06 -0.00 -0.32 -0.55 8.60 7.80 1bnjA1 GLU 29 HA 0.05 0.12 0.39 -0.75 4.29 4.10 1bnjA1 GLU 29 HB2 0.03 0.04 0.11 -0.04 2.09 2.23 1bnjA1 GLU 29 HB3 0.02 0.11 -0.04 -0.04 1.99 2.03 1bnjA1 GLU 29 HG2 0.03 0.09 0.03 -0.04 2.34 2.46 1bnjA1 GLU 29 HG3 0.04 -0.11 0.04 -0.04 2.34 2.27 1bnjA1 ALA 30 H 0.05 0.44 -0.21 -0.55 8.40 8.14 1bnjA1 ALA 30 HA 0.03 0.09 0.36 -0.75 4.34 4.07 1bnjA1 ALA 30 HB3 -0.13 0.00 0.00 -0.04 1.41 1.24 1bnjA1 GLN 31 H 0.26 0.64 -0.03 -0.55 8.47 8.79 1bnjA1 GLN 31 HA 0.25 0.08 0.34 -0.75 4.36 4.27 1bnjA1 GLN 31 HB2 0.13 0.04 0.14 -0.04 2.15 2.42 1bnjA1 GLN 31 HB3 0.08 0.01 -0.07 -0.04 2.02 1.99 1bnjA1 GLN 31 HG2 0.02 0.05 0.05 -0.04 2.40 2.47 1bnjA1 GLN 31 HG3 0.35 -0.05 0.03 -0.04 2.39 2.69 1bnjA1 GLN 31 HE21 0.08 -0.03 -0.06 -0.04 6.97 6.91 1bnjA1 GLN 31 HE22 -0.01 -0.05 -0.03 -0.04 7.69 7.56 1bnjA1 ALA 32 H 0.10 0.37 -0.38 -0.55 8.40 7.94 1bnjA1 ALA 32 HA 0.05 0.02 0.45 -0.75 4.34 4.10 1bnjA1 ALA 32 HB3 0.05 0.03 0.13 -0.04 1.41 1.57 1bnjA1 LEU 33 H 0.10 0.33 -0.48 -0.55 8.37 7.77 1bnjA1 LEU 33 HA 0.05 0.16 0.74 -0.75 4.35 4.54 1bnjA1 LEU 33 HB2 0.09 0.01 -0.04 -0.04 1.64 1.66 1bnjA1 LEU 33 HB3 0.05 0.06 0.12 -0.04 1.64 1.83 1bnjA1 LEU 33 HG 0.04 0.19 0.02 -0.04 1.64 1.85 1bnjA1 LEU 33 HD13 0.01 -0.00 -0.06 -0.04 0.93 0.84 1bnjA1 LEU 33 HD23 0.03 0.00 -0.02 -0.04 0.89 0.86 1bnjA1 GLY 34 H 0.08 0.45 -0.33 -0.55 8.43 8.10 1bnjA1 GLY 34 HA2 0.05 0.01 0.24 -0.51 4.01 3.80 1bnjA1 GLY 34 HA3 0.06 0.15 0.66 -0.51 4.01 4.37 1bnjA1 TRP 35 H 0.26 0.43 -0.13 -0.55 7.97 7.98 1bnjA1 TRP 35 HA -0.02 -0.01 0.32 -0.75 4.62 4.16 1bnjA1 TRP 35 HB2 -0.01 0.10 -0.13 -0.04 3.23 3.14 1bnjA1 TRP 35 HB3 -0.00 -0.06 -0.48 -0.04 3.23 2.64 1bnjA1 TRP 35 HD1 -0.04 -0.03 -0.21 -0.04 7.22 6.90 1bnjA1 TRP 35 HE1 -0.07 -0.03 -0.14 -0.04 10.20 9.92 1bnjA1 TRP 35 HE3 0.00 0.08 -0.09 -0.04 7.59 7.54 1bnjA1 TRP 35 HZ2 -0.01 0.02 -0.01 -0.04 7.44 7.41 1bnjA1 TRP 35 HZ3 0.02 -0.04 -0.01 -0.04 7.13 7.06 1bnjA1 TRP 35 HH2 0.03 0.02 -0.02 -0.04 7.19 7.19 1bnjA1 VAL 36 H -0.16 0.15 0.03 -0.55 8.24 7.71 1bnjA1 VAL 36 HA -0.45 0.17 0.80 -0.75 4.13 3.89 1bnjA1 VAL 36 HB -0.13 -0.06 0.12 -0.04 2.12 2.00 1bnjA1 VAL 36 HG13 -0.14 -0.02 -0.04 -0.04 0.97 0.72 1bnjA1 VAL 36 HG23 -0.07 0.12 -0.19 -0.04 0.95 0.76 1bnjA1 ALA 37 H -0.93 0.26 0.04 -0.55 8.40 7.22 1bnjA1 ALA 37 HA -0.42 0.03 0.49 -0.75 4.34 3.68 1bnjA1 ALA 37 HB3 -0.59 0.04 0.10 -0.04 1.41 0.92 1bnjA1 SER 38 H -0.16 0.12 -0.12 -0.55 8.46 7.76 1bnjA1 SER 38 HA 0.20 0.11 0.28 -0.75 4.49 4.33 1bnjA1 SER 38 HB2 -0.03 -0.00 -0.03 -0.04 3.95 3.85 1bnjA1 SER 38 HB3 0.05 0.08 0.04 -0.04 3.93 4.05 1bnjA1 LYS 39 H -0.11 0.23 -0.52 -0.55 8.42 7.46 1bnjA1 LYS 39 HA 0.02 0.20 0.73 -0.75 4.32 4.53 1bnjA1 LYS 39 HB2 -0.08 0.01 0.06 -0.04 1.87 1.82 1bnjA1 LYS 39 HB3 -0.04 0.03 0.09 -0.04 1.79 1.83 1bnjA1 LYS 39 HG2 -0.00 0.06 -0.06 -0.04 1.46 1.42 1bnjA1 LYS 39 HG3 -0.05 -0.11 -0.12 -0.04 1.46 1.14 1bnjA1 LYS 39 HD2 -0.04 0.01 0.00 -0.04 1.69 1.62 1bnjA1 LYS 39 HD3 -0.01 0.02 0.00 -0.04 1.68 1.65 1bnjA1 LYS 39 HE2 -0.01 0.02 -0.02 -0.04 2.99 2.94 1bnjA1 LYS 39 HE3 -0.03 -0.04 -0.04 -0.04 2.99 2.84 1bnjA1 GLY 40 H -0.33 0.40 0.01 -0.55 8.43 7.96 1bnjA1 GLY 40 HA2 -0.39 0.02 0.21 -0.51 4.01 3.35 1bnjA1 GLY 40 HA3 -1.18 0.01 0.29 -0.51 4.01 2.61 1bnjA1 ASN 41 H 0.04 0.16 -0.21 -0.55 8.53 7.97 1bnjA1 ASN 41 HA 0.03 0.21 0.67 -0.75 4.76 4.92 1bnjA1 ASN 41 HB2 0.05 0.01 0.14 -0.04 2.88 3.03 1bnjA1 ASN 41 HB3 0.00 0.10 -0.04 -0.04 2.79 2.81 1bnjA1 ASN 41 HD21 0.05 0.40 0.14 -0.04 7.03 7.58 1bnjA1 ASN 41 HD22 0.03 0.03 0.01 -0.04 7.74 7.77 1bnjA1 LEU 42 H 0.24 0.18 -0.30 -0.55 8.37 7.94 1bnjA1 LEU 42 HA 0.09 0.06 0.31 -0.75 4.35 4.05 1bnjA1 LEU 42 HB2 -0.38 -0.07 -0.02 -0.04 1.64 1.12 1bnjA1 LEU 42 HB3 -0.00 0.06 -0.05 -0.04 1.64 1.61 1bnjA1 LEU 42 HG -0.17 0.18 -0.31 -0.04 1.64 1.30 1bnjA1 LEU 42 HD13 -0.66 -0.01 -0.13 -0.04 0.93 0.09 1bnjA1 LEU 42 HD23 -0.68 -0.02 -0.17 -0.04 0.89 -0.02 1bnjA1 ALA 43 H 0.11 0.09 -0.15 -0.55 8.40 7.91 1bnjA1 ALA 43 HA 0.03 0.19 0.38 -0.75 4.34 4.19 1bnjA1 ALA 43 HB3 -0.00 0.03 0.13 -0.04 1.41 1.53 1bnjA1 ASP 44 H 0.05 0.21 -0.44 -0.55 8.40 7.67 1bnjA1 ASP 44 HA 0.01 0.08 0.56 -0.75 4.63 4.53 1bnjA1 ASP 44 HB2 0.04 0.20 0.14 -0.04 2.71 3.06 1bnjA1 ASP 44 HB3 0.02 0.01 -0.02 -0.04 2.70 2.67 1bnjA1 VAL 45 H 0.06 0.19 -0.09 -0.55 8.24 7.85 1bnjA1 VAL 45 HA 0.03 0.14 0.72 -0.75 4.13 4.27 1bnjA1 VAL 45 HB 0.06 0.29 0.05 -0.04 2.12 2.48 1bnjA1 VAL 45 HG13 0.07 0.03 -0.16 -0.04 0.97 0.87 1bnjA1 VAL 45 HG23 0.13 -0.06 -0.31 -0.04 0.95 0.67 1bnjA1 ALA 46 H 0.01 0.46 -0.21 -0.55 8.40 8.11 1bnjA1 ALA 46 HA -0.01 0.16 0.64 -0.75 4.34 4.37 1bnjA1 ALA 46 HB3 -0.05 -0.02 -0.03 -0.04 1.41 1.27 1bnjA1 PRO 47 HA -0.02 0.04 0.51 -0.51 4.44 4.47 1bnjA1 PRO 47 HB2 -0.02 -0.05 0.06 -0.04 2.28 2.23 1bnjA1 PRO 47 HB3 -0.02 -0.01 0.11 -0.04 2.02 2.06 1bnjA1 PRO 47 HG2 -0.01 -0.01 0.01 -0.04 2.03 1.99 1bnjA1 PRO 47 HG3 -0.00 0.25 0.02 -0.04 2.03 2.26 1bnjA1 PRO 47 HD2 -0.01 0.06 -0.01 -0.04 3.68 3.68 1bnjA1 PRO 47 HD3 -0.00 0.16 -0.65 -0.04 3.65 3.12 1bnjA1 GLY 48 H -0.03 0.16 0.23 -0.55 8.43 8.24 1bnjA1 GLY 48 HA2 -0.06 -0.04 0.38 -0.51 4.01 3.78 1bnjA1 GLY 48 HA3 -0.06 0.04 0.42 -0.51 4.01 3.90 1bnjA1 LYS 49 H -0.05 0.49 -0.40 -0.55 8.42 7.90 1bnjA1 LYS 49 HA -0.16 0.17 0.84 -0.75 4.32 4.42 1bnjA1 LYS 49 HB2 -0.12 -0.03 -0.20 -0.04 1.87 1.47 1bnjA1 LYS 49 HB3 -0.14 -0.01 -0.06 -0.04 1.79 1.54 1bnjA1 LYS 49 HG2 -0.06 0.09 -0.31 -0.04 1.46 1.14 1bnjA1 LYS 49 HG3 -0.06 -0.06 -0.13 -0.04 1.46 1.17 1bnjA1 LYS 49 HD2 -0.05 -0.03 -0.18 -0.04 1.69 1.39 1bnjA1 LYS 49 HD3 -0.10 0.05 -0.21 -0.04 1.68 1.38 1bnjA1 LYS 49 HE2 -0.07 -0.09 -0.16 -0.04 2.99 2.62 1bnjA1 LYS 49 HE3 -0.05 0.11 -0.17 -0.04 2.99 2.85 1bnjA1 SER 50 H -0.29 0.76 0.38 -0.55 8.46 8.77 1bnjA1 SER 50 HA -0.25 0.07 0.67 -0.75 4.49 4.24 1bnjA1 SER 50 HB2 -0.75 -0.00 -0.04 -0.04 3.95 3.12 1bnjA1 SER 50 HB3 -0.13 -0.03 0.03 -0.04 3.93 3.76 1bnjA1 ILE 51 H -0.32 0.09 0.12 -0.55 8.25 7.59 1bnjA1 ILE 51 HA -0.14 0.36 0.73 -0.75 4.18 4.37 1bnjA1 ILE 51 HB -0.19 -0.04 0.12 -0.04 1.89 1.74 1bnjA1 ILE 51 HG12 -0.73 0.00 -0.00 -0.04 1.49 0.72 1bnjA1 ILE 51 HG13 -0.80 -0.03 -0.02 -0.04 1.21 0.32 1bnjA1 ILE 51 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.70 1bnjA1 ILE 51 HD13 -0.65 0.01 -0.20 -0.04 0.88 -0.00 1bnjA1 GLY 52 H 0.09 0.75 0.30 -0.55 8.43 9.02 1bnjA1 GLY 52 HA2 0.09 0.02 0.64 -0.51 4.01 4.25 1bnjA1 GLY 52 HA3 0.06 0.04 0.38 -0.51 4.01 3.98 1bnjA1 GLY 53 H 0.14 1.05 0.41 -0.55 8.43 9.49 1bnjA1 GLY 53 HA2 0.22 0.06 0.30 -0.51 4.01 4.07 1bnjA1 GLY 53 HA3 0.11 0.21 0.84 -0.51 4.01 4.67 1bnjA1 ASP 54 H 0.10 0.03 -0.05 -0.55 8.40 7.94 1bnjA1 ASP 54 HA 0.07 0.14 0.58 -0.75 4.63 4.66 1bnjA1 ASP 54 HB2 0.11 -0.00 0.00 -0.04 2.71 2.78 1bnjA1 ASP 54 HB3 0.08 0.10 0.07 -0.04 2.70 2.91 1bnjA1 ILE 55 H 0.05 0.10 0.21 -0.55 8.25 8.05 1bnjA1 ILE 55 HA 0.04 0.20 0.56 -0.75 4.18 4.22 1bnjA1 ILE 55 HB 0.02 -0.07 0.12 -0.04 1.89 1.92 1bnjA1 ILE 55 HG12 0.02 -0.05 0.09 -0.04 1.49 1.52 1bnjA1 ILE 55 HG13 0.01 -0.01 0.06 -0.04 1.21 1.23 1bnjA1 ILE 55 HG23 0.00 0.00 -0.21 -0.04 0.93 0.68 1bnjA1 ILE 55 HD13 -0.02 0.03 -0.05 -0.04 0.88 0.80 1bnjA1 PHE 56 H 0.19 0.85 0.36 -0.55 8.34 9.18 1bnjA1 PHE 56 HA -0.02 0.04 0.78 -0.75 4.62 4.66 1bnjA1 PHE 56 HB2 0.04 -0.01 -0.16 -0.04 3.15 2.99 1bnjA1 PHE 56 HB3 0.04 0.05 -0.21 -0.04 3.06 2.90 1bnjA1 PHE 56 HD2 -0.15 0.06 -0.17 -0.04 7.28 6.98 1bnjA1 PHE 56 HE2 -0.36 0.04 -0.08 -0.04 7.38 6.93 1bnjA1 PHE 56 HZ 0.12 0.09 -0.06 -0.04 7.32 7.44 1bnjA1 SER 57 H -0.45 0.16 0.10 -0.55 8.46 7.72 1bnjA1 SER 57 HA -0.18 0.13 0.44 -0.75 4.49 4.13 1bnjA1 SER 57 HB2 -0.19 0.08 0.08 -0.04 3.95 3.88 1bnjA1 SER 57 HB3 -0.40 -0.04 0.16 -0.04 3.93 3.61 1bnjA1 ASN 58 H -1.42 0.05 -0.10 -0.55 8.53 6.52 1bnjA1 ASN 58 HA -0.20 -0.07 0.27 -0.75 4.76 4.01 1bnjA1 ASN 58 HB2 -0.03 0.03 -0.20 -0.04 2.88 2.64 1bnjA1 ASN 58 HB3 -0.02 0.23 0.14 -0.04 2.79 3.10 1bnjA1 ASN 58 HD21 -0.16 0.64 -0.08 -0.04 7.03 7.39 1bnjA1 ASN 58 HD22 0.05 0.03 -0.09 -0.04 7.74 7.69 1bnjA1 ARG 59 H -0.28 0.01 -0.16 -0.55 8.46 7.47 1bnjA1 ARG 59 HA -0.09 0.20 0.35 -0.75 4.34 4.05 1bnjA1 ARG 59 HB2 -0.08 0.07 0.05 -0.04 1.90 1.89 1bnjA1 ARG 59 HB3 -0.15 -0.06 0.03 -0.04 1.80 1.58 1bnjA1 ARG 59 HG2 -0.12 -0.12 -0.00 -0.04 1.67 1.39 1bnjA1 ARG 59 HG3 -0.06 0.12 -0.55 -0.04 1.67 1.14 1bnjA1 ARG 59 HD2 -0.08 -0.02 -0.02 -0.04 3.22 3.06 1bnjA1 ARG 59 HD3 -0.05 0.02 -0.05 -0.04 3.22 3.09 1bnjA1 GLU 60 H -0.07 -0.06 -0.27 -0.55 8.60 7.65 1bnjA1 GLU 60 HA -0.02 0.25 0.63 -0.75 4.29 4.39 1bnjA1 GLY 61 H -0.05 0.33 -0.58 -0.55 8.43 7.58 1bnjA1 GLY 61 HA2 -0.05 0.11 0.25 -0.51 4.01 3.81 1bnjA1 GLY 61 HA3 -0.03 0.08 0.33 -0.51 4.01 3.89 1bnjA1 LYS 62 H -0.03 -0.12 -0.41 -0.55 8.42 7.32 1bnjA1 LYS 62 HA -0.01 0.18 0.44 -0.75 4.32 4.18 1bnjA1 LYS 62 HB2 0.17 -0.11 -0.09 -0.04 1.87 1.80 1bnjA1 LYS 62 HB3 0.24 -0.01 -0.02 -0.04 1.79 1.96 1bnjA1 LYS 62 HG2 0.14 0.08 -0.00 -0.04 1.46 1.64 1bnjA1 LYS 62 HG3 0.07 0.13 -0.12 -0.04 1.46 1.50 1bnjA1 LYS 62 HD2 0.14 -0.16 -0.05 -0.04 1.69 1.58 1bnjA1 LYS 62 HD3 0.42 -0.09 -0.07 -0.04 1.68 1.89 1bnjA1 LYS 62 HE2 0.17 -0.07 0.05 -0.04 2.99 3.09 1bnjA1 LYS 62 HE3 0.26 0.18 -0.01 -0.04 2.99 3.37 1bnjA1 LEU 63 H -0.37 -0.03 -0.18 -0.55 8.37 7.25 1bnjA1 LEU 63 HA -0.77 0.17 0.66 -0.75 4.35 3.66 1bnjA1 LEU 63 HB2 -1.17 -0.04 -0.10 -0.04 1.64 0.29 1bnjA1 LEU 63 HB3 -2.01 0.08 -0.14 -0.04 1.64 -0.46 1bnjA1 LEU 63 HG -1.49 -0.09 -0.23 -0.04 1.64 -0.21 1bnjA1 LEU 63 HD13 -1.52 -0.01 -0.17 -0.04 0.93 -0.82 1bnjA1 LEU 63 HD23 -1.66 0.03 -0.19 -0.04 0.89 -0.96 1bnjA1 PRO 64 HA 0.01 0.05 0.33 -0.51 4.44 4.31 1bnjA1 PRO 64 HB2 0.13 0.07 -0.04 -0.04 2.28 2.40 1bnjA1 PRO 64 HB3 0.06 0.04 0.04 -0.04 2.02 2.12 1bnjA1 PRO 64 HG2 0.37 -0.02 0.04 -0.04 2.03 2.38 1bnjA1 PRO 64 HG3 0.18 0.03 0.02 -0.04 2.03 2.22 1bnjA1 PRO 64 HD2 -0.78 0.00 0.10 -0.04 3.68 2.96 1bnjA1 PRO 64 HD3 -0.31 0.20 0.11 -0.04 3.65 3.61 1bnjA1 GLY 65 H 0.05 0.13 0.18 -0.55 8.43 8.24 1bnjA1 GLY 65 HA2 0.21 0.11 0.58 -0.51 4.01 4.40 1bnjA1 GLY 65 HA3 0.08 0.02 0.31 -0.51 4.01 3.91 1bnjA1 LYS 66 H 0.04 0.31 0.15 -0.55 8.42 8.37 1bnjA1 LYS 66 HA 0.00 0.04 0.46 -0.75 4.32 4.06 1bnjA1 LYS 66 HB2 0.00 0.14 0.09 -0.04 1.87 2.06 1bnjA1 LYS 66 HB3 -0.03 -0.04 -0.24 -0.04 1.79 1.44 1bnjA1 LYS 66 HG2 -0.07 -0.02 -0.29 -0.04 1.46 1.04 1bnjA1 LYS 66 HG3 -0.03 0.03 -0.04 -0.04 1.46 1.38 1bnjA1 LYS 66 HD2 -0.02 0.02 -0.04 -0.04 1.69 1.61 1bnjA1 LYS 66 HD3 -0.06 -0.06 -0.10 -0.04 1.68 1.42 1bnjA1 LYS 66 HE2 -0.04 0.04 -0.03 -0.04 2.99 2.93 1bnjA1 LYS 66 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.89 1bnjA1 SER 67 H -0.01 0.17 0.10 -0.55 8.46 8.17 1bnjA1 SER 67 HA -0.02 0.01 0.60 -0.75 4.49 4.32 1bnjA1 SER 67 HB2 -0.01 0.00 0.16 -0.04 3.95 4.05 1bnjA1 SER 67 HB3 -0.02 0.03 0.13 -0.04 3.93 4.03 1bnjA1 GLY 68 H -0.05 0.13 0.21 -0.55 8.43 8.18 1bnjA1 GLY 68 HA2 -0.07 -0.02 0.32 -0.51 4.01 3.74 1bnjA1 GLY 68 HA3 -0.07 0.17 0.59 -0.51 4.01 4.20 1bnjA1 ARG 69 H -0.10 0.46 -0.06 -0.55 8.46 8.20 1bnjA1 ARG 69 HA -0.28 0.07 0.94 -0.75 4.34 4.30 1bnjA1 ARG 69 HB2 -0.25 0.02 -0.05 -0.04 1.90 1.58 1bnjA1 ARG 69 HB3 -0.17 0.08 0.08 -0.04 1.80 1.76 1bnjA1 ARG 69 HG2 -0.84 0.01 -0.48 -0.04 1.67 0.32 1bnjA1 ARG 69 HG3 -0.77 -0.25 0.01 -0.04 1.67 0.62 1bnjA1 ARG 69 HD2 -0.06 0.04 -0.04 -0.04 3.22 3.12 1bnjA1 ARG 69 HD3 -0.66 0.01 -0.09 -0.04 3.22 2.44 1bnjA1 THR 70 H -0.34 0.14 0.19 -0.55 8.28 7.72 1bnjA1 THR 70 HA -0.11 0.18 0.87 -0.75 4.39 4.57 1bnjA1 THR 70 HB -0.17 0.02 0.07 -0.04 4.32 4.19 1bnjA1 THR 70 HG23 -0.11 0.01 -0.17 -0.04 1.22 0.91 1bnjA1 TRP 71 H 0.12 0.27 0.17 -0.55 7.97 7.98 1bnjA1 TRP 71 HA -0.18 0.19 0.93 -0.75 4.62 4.81 1bnjA1 TRP 71 HB2 0.08 0.17 0.06 -0.04 3.23 3.50 1bnjA1 TRP 71 HB3 0.00 -0.04 -0.11 -0.04 3.23 3.04 1bnjA1 TRP 71 HD1 -0.06 0.07 -0.14 -0.04 7.22 7.06 1bnjA1 TRP 71 HE1 -0.11 0.30 -0.28 -0.04 10.20 10.07 1bnjA1 TRP 71 HE3 -0.12 0.06 -0.43 -0.04 7.59 7.05 1bnjA1 TRP 71 HZ2 -0.15 0.16 -0.10 -0.04 7.44 7.31 1bnjA1 TRP 71 HZ3 0.12 0.15 -0.38 -0.04 7.13 6.98 1bnjA1 TRP 71 HH2 0.13 -0.03 -0.18 -0.04 7.19 7.07 1bnjA1 ARG 72 H -0.26 0.82 0.39 -0.55 8.46 8.86 1bnjA1 ARG 72 HA -0.02 0.11 1.07 -0.75 4.34 4.75 1bnjA1 ARG 72 HB2 -1.32 0.07 -0.03 -0.04 1.90 0.57 1bnjA1 ARG 72 HB3 -0.34 -0.05 -0.12 -0.04 1.80 1.26 1bnjA1 ARG 72 HG2 -0.05 -0.01 -0.47 -0.04 1.67 1.11 1bnjA1 ARG 72 HG3 -0.15 -0.06 -0.48 -0.04 1.67 0.93 1bnjA1 ARG 72 HD2 -0.09 -0.02 -0.13 -0.04 3.22 2.94 1bnjA1 ARG 72 HD3 0.07 0.12 -0.06 -0.04 3.22 3.31 1bnjA1 GLU 73 H 0.07 0.53 0.23 -0.55 8.60 8.88 1bnjA1 GLU 73 HA 0.15 0.40 1.12 -0.75 4.29 5.20 1bnjA1 GLU 73 HB2 0.20 -0.01 -0.02 -0.04 2.09 2.22 1bnjA1 GLU 73 HB3 0.15 -0.01 -0.08 -0.04 1.99 2.01 1bnjA1 GLU 73 HG2 0.21 0.13 -0.11 -0.04 2.34 2.53 1bnjA1 GLU 73 HG3 0.17 -0.16 -0.16 -0.04 2.34 2.15 1bnjA1 ALA 74 H 0.16 0.48 0.34 -0.55 8.40 8.83 1bnjA1 ALA 74 HA 0.06 0.05 0.83 -0.75 4.34 4.53 1bnjA1 ALA 74 HB3 -0.27 0.03 -0.00 -0.04 1.41 1.13 1bnjA1 ASP 75 H 0.16 0.67 0.36 -0.55 8.40 9.04 1bnjA1 ASP 75 HA 0.03 0.22 0.73 -0.75 4.63 4.86 1bnjA1 ASP 75 HB2 0.05 0.03 0.22 -0.04 2.71 2.97 1bnjA1 ASP 75 HB3 0.01 -0.03 -0.03 -0.04 2.70 2.61 1bnjA1 ILE 76 H -0.06 0.60 0.18 -0.55 8.25 8.42 1bnjA1 ILE 76 HA -0.11 0.17 0.76 -0.75 4.18 4.24 1bnjA1 ILE 76 HB -0.59 -0.04 -0.14 -0.04 1.89 1.08 1bnjA1 ILE 76 HG12 -0.17 0.03 -0.51 -0.04 1.49 0.81 1bnjA1 ILE 76 HG13 -0.69 -0.00 -0.29 -0.04 1.21 0.19 1bnjA1 ILE 76 HG23 -1.33 -0.00 -0.10 -0.04 0.93 -0.54 1bnjA1 ILE 76 HD13 -0.17 -0.00 -0.43 -0.04 0.88 0.24 1bnjA1 ASN 77 H -0.13 0.78 0.32 -0.55 8.53 8.96 1bnjA1 ASN 77 HA -0.06 0.03 0.27 -0.75 4.76 4.26 1bnjA1 ASN 77 HB2 -0.02 0.13 0.05 -0.04 2.88 2.99 1bnjA1 ASN 77 HB3 -0.02 0.02 0.24 -0.04 2.79 3.00 1bnjA1 ASN 77 HD21 0.15 -0.03 -0.00 -0.04 7.03 7.11 1bnjA1 ASN 77 HD22 0.06 0.04 -0.03 -0.04 7.74 7.77 1bnjA1 TYR 78 H 0.07 0.08 -0.28 -0.55 8.29 7.61 1bnjA1 TYR 78 HA -0.03 0.16 0.68 -0.75 4.56 4.61 1bnjA1 TYR 78 HB2 -0.04 -0.03 -0.09 -0.04 3.06 2.86 1bnjA1 TYR 78 HB3 -0.08 -0.01 -0.06 -0.04 2.98 2.79 1bnjA1 TYR 78 HD2 -0.06 -0.01 -0.17 -0.04 7.15 6.87 1bnjA1 TYR 78 HE2 -0.04 0.24 -0.48 -0.04 6.85 6.53 1bnjA1 THR 79 H -0.67 0.12 0.18 -0.55 8.28 7.36 1bnjA1 THR 79 HA -0.31 0.28 1.01 -0.75 4.39 4.62 1bnjA1 THR 79 HB -0.17 -0.00 0.03 -0.04 4.32 4.14 1bnjA1 THR 79 HG23 -0.12 0.01 -0.20 -0.04 1.22 0.87 1bnjA1 SER 80 H -0.59 0.23 0.26 -0.55 8.46 7.81 1bnjA1 SER 80 HA -0.28 0.09 0.59 -0.75 4.49 4.14 1bnjA1 SER 80 HB2 -0.07 -0.05 0.10 -0.04 3.95 3.89 1bnjA1 SER 80 HB3 -0.14 0.11 -0.16 -0.04 3.93 3.71 1bnjA1 GLY 81 H 0.02 0.10 0.19 -0.55 8.43 8.20 1bnjA1 GLY 81 HA2 0.00 0.17 0.44 -0.51 4.01 4.11 1bnjA1 GLY 81 HA3 0.09 0.09 0.72 -0.51 4.01 4.40 1bnjA1 PHE 82 H 0.28 0.12 0.20 -0.55 8.34 8.39 1bnjA1 PHE 82 HA 0.22 -0.05 0.53 -0.75 4.62 4.56 1bnjA1 PHE 82 HB2 0.12 -0.01 0.11 -0.04 3.15 3.33 1bnjA1 PHE 82 HB3 0.14 0.10 0.09 -0.04 3.06 3.36 1bnjA1 PHE 82 HD2 0.10 -0.02 0.08 -0.04 7.28 7.40 1bnjA1 PHE 82 HE2 0.04 0.00 -0.07 -0.04 7.38 7.31 1bnjA1 PHE 82 HZ 0.03 0.14 -0.13 -0.04 7.32 7.33 1bnjA1 ARG 83 H 0.33 0.04 0.18 -0.55 8.46 8.46 1bnjA1 ARG 83 HA 0.18 0.02 0.43 -0.75 4.34 4.22 1bnjA1 ARG 83 HB2 0.24 -0.02 0.09 -0.04 1.90 2.17 1bnjA1 ARG 83 HB3 0.11 0.09 -0.00 -0.04 1.80 1.96 1bnjA1 ARG 83 HG2 -0.29 -0.02 0.04 -0.04 1.67 1.35 1bnjA1 ARG 83 HG3 -0.04 -0.01 0.05 -0.04 1.67 1.63 1bnjA1 ARG 83 HD2 0.08 -0.04 0.00 -0.04 3.22 3.22 1bnjA1 ARG 83 HD3 0.29 0.02 0.02 -0.04 3.22 3.51 1bnjA1 ASN 84 H 0.18 0.04 0.13 -0.55 8.53 8.34 1bnjA1 ASN 84 HA 0.14 0.19 0.51 -0.75 4.76 4.84 1bnjA1 ASN 84 HB2 0.06 -0.12 0.23 -0.04 2.88 3.01 1bnjA1 ASN 84 HB3 0.12 0.11 0.10 -0.04 2.79 3.08 1bnjA1 ASN 84 HD21 0.05 0.50 0.05 -0.04 7.03 7.59 1bnjA1 ASN 84 HD22 0.07 0.06 0.01 -0.04 7.74 7.84 1bnjA1 SER 85 H -0.01 0.16 0.16 -0.55 8.46 8.22 1bnjA1 SER 85 HA -0.77 0.24 0.78 -0.75 4.49 3.99 1bnjA1 SER 85 HB2 -0.29 -0.18 -0.00 -0.04 3.95 3.43 1bnjA1 SER 85 HB3 0.01 0.08 -0.04 -0.04 3.93 3.95 1bnjA1 ASP 86 H -0.05 0.08 -0.04 -0.55 8.40 7.84 1bnjA1 ASP 86 HA 0.05 0.24 0.80 -0.75 4.63 4.97 1bnjA1 ASP 86 HB2 -0.01 0.25 0.18 -0.04 2.71 3.09 1bnjA1 ASP 86 HB3 0.04 -0.05 0.01 -0.04 2.70 2.66 1bnjA1 ARG 87 H 0.14 0.62 0.43 -0.55 8.46 9.10 1bnjA1 ARG 87 HA 0.02 0.32 1.11 -0.75 4.34 5.04 1bnjA1 ARG 87 HB2 -0.13 -0.11 -0.00 -0.04 1.90 1.62 1bnjA1 ARG 87 HB3 0.03 0.04 -0.08 -0.04 1.80 1.75 1bnjA1 ARG 87 HG2 -0.31 -0.08 -0.78 -0.04 1.67 0.46 1bnjA1 ARG 87 HG3 -0.79 -0.05 -0.21 -0.04 1.67 0.57 1bnjA1 ARG 87 HD2 0.10 -0.06 -0.20 -0.04 3.22 3.02 1bnjA1 ARG 87 HD3 -0.01 0.18 -0.12 -0.04 3.22 3.23 1bnjA1 ILE 88 H 0.12 0.54 0.33 -0.55 8.25 8.68 1bnjA1 ILE 88 HA 0.34 0.21 0.95 -0.75 4.18 4.93 1bnjA1 ILE 88 HB 0.13 -0.08 -0.04 -0.04 1.89 1.86 1bnjA1 ILE 88 HG12 0.25 0.05 -0.12 -0.04 1.49 1.63 1bnjA1 ILE 88 HG13 0.33 0.08 0.05 -0.04 1.21 1.63 1bnjA1 ILE 88 HG23 0.12 -0.00 -0.11 -0.04 0.93 0.90 1bnjA1 ILE 88 HD13 0.18 -0.04 -0.06 -0.04 0.88 0.91 1bnjA1 LEU 89 H 0.28 1.08 0.41 -0.55 8.37 9.59 1bnjA1 LEU 89 HA 0.18 0.30 1.01 -0.75 4.35 5.09 1bnjA1 LEU 89 HB2 -0.03 -0.06 -0.07 -0.04 1.64 1.44 1bnjA1 LEU 89 HB3 -0.26 0.02 -0.08 -0.04 1.64 1.28 1bnjA1 LEU 89 HG 0.00 0.12 -0.23 -0.04 1.64 1.49 1bnjA1 LEU 89 HD13 0.18 -0.01 -0.28 -0.04 0.93 0.78 1bnjA1 LEU 89 HD23 -0.71 0.03 -0.19 -0.04 0.89 -0.01 1bnjA1 TYR 90 H 0.22 0.64 0.29 -0.55 8.29 8.89 1bnjA1 TYR 90 HA 0.33 0.40 1.03 -0.75 4.56 5.57 1bnjA1 TYR 90 HB2 0.26 0.09 -0.05 -0.04 3.06 3.32 1bnjA1 TYR 90 HB3 0.24 -0.08 -0.27 -0.04 2.98 2.83 1bnjA1 TYR 90 HD2 0.10 0.07 -0.26 -0.04 7.15 7.02 1bnjA1 TYR 90 HE2 0.10 -0.01 -0.29 -0.04 6.85 6.61 1bnjA1 SER 91 H -0.21 0.42 0.25 -0.55 8.46 8.37 1bnjA1 SER 91 HA -0.95 0.39 0.78 -0.75 4.49 3.95 1bnjA1 SER 91 HB2 -1.47 -0.01 0.07 -0.04 3.95 2.51 1bnjA1 SER 91 HB3 -3.32 0.07 0.00 -0.04 3.93 0.64 1bnjA1 SER 92 H -0.68 0.15 0.27 -0.55 8.46 7.65 1bnjA1 SER 92 HA -0.78 0.16 0.59 -0.75 4.49 3.71 1bnjA1 SER 92 HB2 -0.34 0.09 0.11 -0.04 3.95 3.77 1bnjA1 SER 92 HB3 -0.32 0.04 0.20 -0.04 3.93 3.80 1bnjA1 ASP 93 H -0.58 -0.02 -0.20 -0.55 8.40 7.05 1bnjA1 ASP 93 HA -0.41 0.30 0.75 -0.75 4.63 4.52 1bnjA1 ASP 93 HB2 -0.11 0.05 0.12 -0.04 2.71 2.73 1bnjA1 ASP 93 HB3 -0.20 0.06 -0.04 -0.04 2.70 2.48 1bnjA1 TRP 94 H -1.00 0.29 -0.61 -0.55 7.97 6.09 1bnjA1 TRP 94 HA 0.05 0.13 0.18 -0.75 4.62 4.22 1bnjA1 TRP 94 HB2 0.03 0.07 0.06 -0.04 3.23 3.36 1bnjA1 TRP 94 HB3 0.08 -0.07 0.05 -0.04 3.23 3.24 1bnjA1 TRP 94 HD1 -0.08 0.01 -0.24 -0.04 7.22 6.87 1bnjA1 TRP 94 HE1 -0.30 -0.01 0.00 -0.04 10.20 9.85 1bnjA1 TRP 94 HE3 0.12 -0.13 -0.18 -0.04 7.59 7.36 1bnjA1 TRP 94 HZ2 0.06 0.01 0.04 -0.04 7.44 7.51 1bnjA1 TRP 94 HZ3 0.10 -0.13 -0.19 -0.04 7.13 6.87 1bnjA1 TRP 94 HH2 0.16 0.06 -0.16 -0.04 7.19 7.21 1bnjA1 LEU 95 H -0.10 -0.07 -0.11 -0.55 8.37 7.54 1bnjA1 LEU 95 HA 0.17 0.19 0.55 -0.75 4.35 4.51 1bnjA1 LEU 95 HB2 0.35 -0.11 0.02 -0.04 1.64 1.86 1bnjA1 LEU 95 HB3 0.51 0.06 -0.01 -0.04 1.64 2.16 1bnjA1 LEU 95 HG -0.05 -0.08 -0.08 -0.04 1.64 1.39 1bnjA1 LEU 95 HD13 0.30 0.02 -0.05 -0.04 0.93 1.15 1bnjA1 LEU 95 HD23 0.11 0.03 -0.09 -0.04 0.89 0.91 1bnjA1 ILE 96 H 0.13 0.52 0.22 -0.55 8.25 8.57 1bnjA1 ILE 96 HA 0.40 0.41 1.16 -0.75 4.18 5.39 1bnjA1 ILE 96 HB 0.12 -0.16 0.15 -0.04 1.89 1.96 1bnjA1 ILE 96 HG12 0.25 0.16 -0.31 -0.04 1.49 1.54 1bnjA1 ILE 96 HG13 0.17 0.00 -0.05 -0.04 1.21 1.28 1bnjA1 ILE 96 HG23 0.23 0.00 -0.09 -0.04 0.93 1.03 1bnjA1 ILE 96 HD13 0.34 0.00 -0.17 -0.04 0.88 1.01 1bnjA1 TYR 97 H 0.45 0.91 0.42 -0.55 8.29 9.52 1bnjA1 TYR 97 HA 0.09 0.18 1.00 -0.75 4.56 5.08 1bnjA1 TYR 97 HB2 -0.11 -0.01 -0.01 -0.04 3.06 2.89 1bnjA1 TYR 97 HB3 0.03 0.00 -0.06 -0.04 2.98 2.91 1bnjA1 TYR 97 HD2 0.18 -0.03 -0.42 -0.04 7.15 6.84 1bnjA1 TYR 97 HE2 0.19 0.02 -0.12 -0.04 6.85 6.89 1bnjA1 LYS 98 H 0.14 0.75 0.43 -0.55 8.42 9.19 1bnjA1 LYS 98 HA 0.20 0.29 1.32 -0.75 4.32 5.38 1bnjA1 LYS 98 HB2 -0.42 0.03 0.16 -0.04 1.87 1.60 1bnjA1 LYS 98 HB3 -0.13 -0.03 -0.06 -0.04 1.79 1.52 1bnjA1 LYS 98 HG2 -0.26 0.03 -0.06 -0.04 1.46 1.13 1bnjA1 LYS 98 HG3 -0.16 -0.04 -0.03 -0.04 1.46 1.19 1bnjA1 LYS 98 HD2 -0.47 -0.04 -0.23 -0.04 1.69 0.90 1bnjA1 LYS 98 HD3 -1.66 -0.04 -0.07 -0.04 1.68 -0.13 1bnjA1 LYS 98 HE2 -0.37 0.02 -0.07 -0.04 2.99 2.52 1bnjA1 LYS 98 HE3 -0.25 0.02 -0.09 -0.04 2.99 2.63 1bnjA1 THR 99 H 0.09 0.59 0.42 -0.55 8.28 8.83 1bnjA1 THR 99 HA -0.18 0.33 0.93 -0.75 4.39 4.72 1bnjA1 THR 99 HB -0.53 0.12 -0.06 -0.04 4.32 3.81 1bnjA1 THR 99 HG23 -0.21 0.03 0.01 -0.04 1.22 1.01 1bnjA1 THR 100 H -0.14 0.22 0.21 -0.55 8.28 8.02 1bnjA1 THR 100 HA -0.01 0.13 0.81 -0.75 4.39 4.58 1bnjA1 THR 100 HB -0.01 0.01 0.19 -0.04 4.32 4.47 1bnjA1 THR 100 HG23 -0.03 -0.00 -0.06 -0.04 1.22 1.08 1bnjA1 ASP 101 H -0.20 -0.04 0.06 -0.55 8.40 7.67 1bnjA1 ASP 101 HA -0.05 0.29 0.92 -0.75 4.63 5.04 1bnjA1 ASP 101 HB2 -0.02 0.09 0.21 -0.04 2.71 2.95 1bnjA1 ASP 101 HB3 -0.05 0.11 -0.18 -0.04 2.70 2.53 1bnjA1 HIS 102 H -0.42 0.51 0.04 -0.55 8.41 7.99 1bnjA1 HIS 102 HA -0.37 0.08 0.30 -0.75 4.63 3.88 1bnjA1 HIS 102 HB2 -0.01 0.17 -0.52 -0.04 3.26 2.86 1bnjA1 HIS 102 HB3 0.08 0.03 0.20 -0.04 3.20 3.47 1bnjA1 HIS 102 HD2 0.18 -0.02 -0.03 -0.04 6.97 7.05 1bnjA1 HIS 102 HE1 0.05 0.04 -0.21 -0.04 7.75 7.59 1bnjA1 TYR 103 H -0.39 -0.01 -0.09 -0.55 8.29 7.25 1bnjA1 TYR 103 HA -0.49 0.01 0.16 -0.75 4.56 3.49 1bnjA1 TYR 103 HB2 0.16 0.23 0.05 -0.04 3.06 3.46 1bnjA1 TYR 103 HB3 0.32 -0.04 0.07 -0.04 2.98 3.28 1bnjA1 TYR 103 HD2 0.10 0.16 -0.27 -0.04 7.15 7.10 1bnjA1 TYR 103 HE2 0.17 0.02 -0.13 -0.04 6.85 6.86 1bnjA1 GLN 104 H -0.14 0.05 -0.44 -0.55 8.47 7.40 1bnjA1 GLN 104 HA -0.00 0.18 0.65 -0.75 4.36 4.43 1bnjA1 GLN 104 HB2 -0.05 -0.05 0.06 -0.04 2.15 2.07 1bnjA1 GLN 104 HB3 -0.02 0.01 0.02 -0.04 2.02 1.99 1bnjA1 GLN 104 HG2 0.04 -0.01 -0.01 -0.04 2.40 2.38 1bnjA1 GLN 104 HG3 0.06 0.12 -0.13 -0.04 2.39 2.41 1bnjA1 GLN 104 HE21 0.03 -0.09 0.04 -0.04 6.97 6.90 1bnjA1 GLN 104 HE22 0.06 0.66 0.18 -0.04 7.69 8.55 1bnjA1 THR 105 H -0.32 -0.03 0.02 -0.55 8.28 7.40 1bnjA1 THR 105 HA -0.19 0.21 0.67 -0.75 4.39 4.33 1bnjA1 THR 105 HB -0.05 0.09 0.06 -0.04 4.32 4.38 1bnjA1 THR 105 HG23 -0.05 0.03 -0.21 -0.04 1.22 0.95 1bnjA1 PHE 106 H 0.06 0.30 0.15 -0.55 8.34 8.29 1bnjA1 PHE 106 HA -0.01 0.46 1.11 -0.75 4.62 5.42 1bnjA1 PHE 106 HB2 -0.08 0.08 -0.07 -0.04 3.15 3.04 1bnjA1 PHE 106 HB3 0.03 -0.04 -0.11 -0.04 3.06 2.90 1bnjA1 PHE 106 HD2 -0.10 0.06 -0.31 -0.04 7.28 6.90 1bnjA1 PHE 106 HE2 -0.12 0.01 -0.22 -0.04 7.38 7.01 1bnjA1 PHE 106 HZ -0.00 -0.00 -0.14 -0.04 7.32 7.14 1bnjA1 THR 107 H 0.19 0.44 0.37 -0.55 8.28 8.74 1bnjA1 THR 107 HA 0.14 0.15 0.74 -0.75 4.39 4.67 1bnjA1 THR 107 HB -0.00 0.08 0.10 -0.04 4.32 4.45 1bnjA1 THR 107 HG23 0.01 0.00 -0.11 -0.04 1.22 1.08 1bnjA1 LYS 108 H -0.04 0.17 0.17 -0.55 8.42 8.17 1bnjA1 LYS 108 HA -0.81 0.12 0.70 -0.75 4.32 3.57 1bnjA1 LYS 108 HB2 -0.39 0.02 0.11 -0.04 1.87 1.56 1bnjA1 LYS 108 HB3 -0.14 0.00 0.13 -0.04 1.79 1.75 1bnjA1 LYS 108 HG2 -0.17 -0.04 -0.25 -0.04 1.46 0.96 1bnjA1 LYS 108 HG3 -0.44 0.12 0.08 -0.04 1.46 1.17 1bnjA1 LYS 108 HD2 -0.06 0.00 0.00 -0.04 1.69 1.59 1bnjA1 LYS 108 HD3 -0.05 -0.01 -0.02 -0.04 1.68 1.55 1bnjA1 LYS 108 HE2 0.01 0.01 -0.01 -0.04 2.99 2.95 1bnjA1 LYS 108 HE3 -0.04 -0.08 -0.05 -0.04 2.99 2.79 1bnjA1 ILE 109 H -0.20 0.64 0.48 -0.55 8.25 8.62 1bnjA1 ILE 109 HA -0.06 0.18 0.88 -0.75 4.18 4.43 1bnjA1 ILE 109 HB -0.01 -0.05 0.03 -0.04 1.89 1.83 1bnjA1 ILE 109 HG12 0.05 -0.02 -0.28 -0.04 1.49 1.20 1bnjA1 ILE 109 HG13 0.06 0.04 -0.20 -0.04 1.21 1.07 1bnjA1 ILE 109 HG23 -0.12 0.01 -0.20 -0.04 0.93 0.57 1bnjA1 ILE 109 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 1bnjA1 ARG 110 H -0.08 0.41 0.26 -0.55 8.46 8.50 1bnjA1 ARG 110 HA 0.01 0.22 0.55 -0.75 4.34 4.36 1bnjA1 ARG 110 HB2 0.09 -0.05 0.06 -0.04 1.90 1.95 1bnjA1 ARG 110 HB3 0.06 0.11 0.08 -0.04 1.80 2.01 1bnjA1 ARG 110 HG2 0.05 -0.10 -0.44 -0.04 1.67 1.14 1bnjA1 ARG 110 HG3 0.06 0.01 -0.15 -0.04 1.67 1.55 1bnjA1 ARG 110 HD2 0.02 0.02 0.01 -0.04 3.22 3.22 1bnjA1 ARG 110 HD3 0.02 0.21 0.14 -0.04 3.22 3.54