============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 10 1.000 7.907 -5.859 10.880 -99.200 -91.000 HIS 18 0.900 3.297 -7.485 5.723 -99.200 -91.000 HIS 26 0.900 -4.386 -11.835 8.244 -99.200 -91.000 HIS 33 0.900 3.684 -16.160 15.727 -99.200 -91.000 PHE 36 1.000 12.073 -17.042 9.107 -99.200 -91.000 PHE 46 1.000 -3.435 -10.369 2.780 -99.200 -91.000 TYR 48 0.840 -1.526 -14.344 0.972 -99.200 -91.000 TRP 59 1.040 7.043 -16.492 2.223 -99.200 -91.000 TRP6 59 1.020 8.409 -15.288 0.713 -99.200 -91.000 TYR 67 0.840 8.842 -10.777 -0.945 -99.200 -91.000 TYR 74 0.840 11.318 -15.205 -4.474 -99.200 -91.000 PHE 82 1.000 -2.892 3.110 -4.890 -99.200 -91.000 TYR 97 0.840 -12.041 16.493 4.510 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nbsA1 GLY 1 HA2 0.01 -0.06 0.20 -0.51 4.01 3.64 3nbsA1 GLY 1 HA3 0.00 -0.02 0.09 -0.51 4.01 3.57 3nbsA1 ASP 2 H 0.00 0.14 0.06 -0.55 8.40 8.06 3nbsA1 ASP 2 HA -0.00 0.16 0.76 -0.75 4.63 4.80 3nbsA1 ASP 2 HB2 0.00 0.11 0.07 -0.04 2.71 2.86 3nbsA1 ASP 2 HB3 0.00 -0.00 0.19 -0.04 2.70 2.86 3nbsA1 VAL 3 H -0.01 0.31 0.19 -0.55 8.24 8.18 3nbsA1 VAL 3 HA -0.02 0.09 0.32 -0.75 4.13 3.76 3nbsA1 VAL 3 HB -0.02 -0.01 0.16 -0.04 2.12 2.21 3nbsA1 VAL 3 HG13 -0.03 0.01 -0.17 -0.04 0.97 0.75 3nbsA1 VAL 3 HG23 -0.04 0.05 0.04 -0.04 0.95 0.96 3nbsA1 GLU 4 H -0.01 0.14 -0.03 -0.55 8.60 8.16 3nbsA1 GLU 4 HA 0.00 0.10 0.40 -0.75 4.29 4.04 3nbsA1 GLU 4 HB2 -0.00 0.05 0.10 -0.04 2.09 2.19 3nbsA1 GLU 4 HB3 0.00 -0.03 0.08 -0.04 1.99 2.00 3nbsA1 GLU 4 HG2 0.01 0.01 -0.33 -0.04 2.34 1.99 3nbsA1 GLU 4 HG3 0.01 0.01 0.02 -0.04 2.34 2.33 3nbsA1 LYS 5 H 0.01 0.11 -0.27 -0.55 8.42 7.70 3nbsA1 LYS 5 HA 0.01 0.09 0.50 -0.75 4.32 4.17 3nbsA1 LYS 5 HB2 0.01 0.09 0.12 -0.04 1.87 2.05 3nbsA1 LYS 5 HB3 0.01 0.03 0.00 -0.04 1.79 1.80 3nbsA1 LYS 5 HG2 0.01 0.04 0.02 -0.04 1.46 1.49 3nbsA1 LYS 5 HG3 0.01 -0.07 0.02 -0.04 1.46 1.37 3nbsA1 LYS 5 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 3nbsA1 LYS 5 HD3 0.01 0.03 0.01 -0.04 1.68 1.69 3nbsA1 LYS 5 HE2 0.00 0.03 0.01 -0.04 2.99 2.99 3nbsA1 LYS 5 HE3 0.00 0.02 0.00 -0.04 2.99 2.98 3nbsA1 GLY 6 H 0.01 0.50 -0.06 -0.55 8.43 8.34 3nbsA1 GLY 6 HA2 0.04 0.02 0.38 -0.51 4.01 3.94 3nbsA1 GLY 6 HA3 0.02 0.07 0.27 -0.51 4.01 3.87 3nbsA1 LYS 7 H 0.02 0.46 -0.33 -0.55 8.42 8.02 3nbsA1 LYS 7 HA 0.06 0.02 0.49 -0.75 4.32 4.13 3nbsA1 LYS 7 HB2 0.00 -0.01 0.07 -0.04 1.87 1.89 3nbsA1 LYS 7 HB3 0.02 0.17 0.16 -0.04 1.79 2.09 3nbsA1 LYS 7 HG2 0.04 0.02 -0.21 -0.04 1.46 1.27 3nbsA1 LYS 7 HG3 0.04 -0.05 0.02 -0.04 1.46 1.43 3nbsA1 LYS 7 HD2 0.02 0.00 -0.02 -0.04 1.69 1.65 3nbsA1 LYS 7 HD3 -0.00 -0.03 -0.01 -0.04 1.68 1.60 3nbsA1 LYS 7 HE2 0.00 0.01 0.02 -0.04 2.99 2.99 3nbsA1 LYS 7 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 3nbsA1 LYS 8 H 0.04 0.37 -0.15 -0.55 8.42 8.13 3nbsA1 LYS 8 HA 0.05 0.04 0.43 -0.75 4.32 4.08 3nbsA1 LYS 8 HB2 0.02 0.02 0.15 -0.04 1.87 2.02 3nbsA1 LYS 8 HB3 0.02 0.11 0.18 -0.04 1.79 2.07 3nbsA1 LYS 8 HG2 0.02 -0.02 -0.19 -0.04 1.46 1.24 3nbsA1 LYS 8 HG3 0.02 -0.01 0.04 -0.04 1.46 1.46 3nbsA1 LYS 8 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3nbsA1 LYS 8 HD3 0.01 0.00 -0.02 -0.04 1.68 1.63 3nbsA1 LYS 8 HE2 0.01 -0.00 -0.02 -0.04 2.99 2.94 3nbsA1 LYS 8 HE3 0.01 0.00 -0.04 -0.04 2.99 2.93 3nbsA1 ILE 9 H 0.05 0.51 -0.08 -0.55 8.25 8.18 3nbsA1 ILE 9 HA 0.02 0.05 0.43 -0.75 4.18 3.92 3nbsA1 ILE 9 HB 0.06 0.08 0.12 -0.04 1.89 2.10 3nbsA1 ILE 9 HG12 0.01 -0.01 0.02 -0.04 1.49 1.47 3nbsA1 ILE 9 HG13 0.03 0.16 0.06 -0.04 1.21 1.41 3nbsA1 ILE 9 HG23 0.02 -0.00 -0.10 -0.04 0.93 0.80 3nbsA1 ILE 9 HD13 0.02 -0.02 -0.06 -0.04 0.88 0.78 3nbsA1 PHE 10 H 0.19 0.55 -0.21 -0.55 8.34 8.32 3nbsA1 PHE 10 HA 0.00 0.01 0.36 -0.75 4.62 4.24 3nbsA1 PHE 10 HB2 -0.00 0.09 0.12 -0.04 3.15 3.32 3nbsA1 PHE 10 HB3 0.00 0.11 0.15 -0.04 3.06 3.28 3nbsA1 PHE 10 HD2 -0.00 0.04 -0.13 -0.04 7.28 7.15 3nbsA1 PHE 10 HE2 -0.01 0.05 -0.12 -0.04 7.38 7.26 3nbsA1 PHE 10 HZ 0.06 0.03 -0.43 -0.04 7.32 6.94 3nbsA1 VAL 11 H 0.15 0.58 -0.14 -0.55 8.24 8.28 3nbsA1 VAL 11 HA 0.04 -0.04 0.45 -0.75 4.13 3.83 3nbsA1 VAL 11 HB 0.05 0.12 0.16 -0.04 2.12 2.42 3nbsA1 VAL 11 HG13 0.03 -0.01 -0.05 -0.04 0.97 0.90 3nbsA1 VAL 11 HG23 0.13 0.05 0.08 -0.04 0.95 1.17 3nbsA1 GLN 12 H -0.01 0.38 -0.29 -0.55 8.47 8.01 3nbsA1 GLN 12 HA -0.03 0.13 0.74 -0.75 4.36 4.45 3nbsA1 GLN 12 HB2 -0.02 0.03 0.13 -0.04 2.15 2.25 3nbsA1 GLN 12 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.97 3nbsA1 GLN 12 HG2 -0.00 -0.04 -0.03 -0.04 2.40 2.29 3nbsA1 GLN 12 HG3 0.01 0.30 0.08 -0.04 2.39 2.74 3nbsA1 GLN 12 HE21 0.00 -0.03 -0.02 -0.04 6.97 6.88 3nbsA1 GLN 12 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.63 3nbsA1 LYS 13 H -0.09 0.61 0.12 -0.55 8.42 8.51 3nbsA1 LYS 13 HA -0.07 0.21 0.95 -0.75 4.32 4.66 3nbsA1 LYS 13 HB2 -0.07 0.01 0.01 -0.04 1.87 1.78 3nbsA1 LYS 13 HB3 -0.05 -0.02 0.11 -0.04 1.79 1.79 3nbsA1 LYS 13 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.39 3nbsA1 LYS 13 HG3 -0.03 -0.03 0.01 -0.04 1.46 1.37 3nbsA1 LYS 13 HD2 -0.03 0.00 0.00 -0.04 1.69 1.63 3nbsA1 LYS 13 HD3 -0.03 0.07 -0.18 -0.04 1.68 1.50 3nbsA1 LYS 13 HE2 -0.01 -0.02 -0.04 -0.04 2.99 2.87 3nbsA1 LYS 13 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.91 3nbsA1 CYS 14 H -0.34 0.48 0.11 -0.55 8.50 8.19 3nbsA1 CYS 14 HA -0.17 0.22 1.10 -0.75 4.58 4.98 3nbsA1 CYS 14 HB2 -1.84 0.04 0.05 -0.04 2.97 1.18 3nbsA1 CYS 14 HB3 -0.35 -0.04 0.01 -0.04 2.97 2.55 3nbsA1 ALA 15 H -0.55 0.59 0.21 -0.55 8.40 8.10 3nbsA1 ALA 15 HA -0.14 0.24 0.39 -0.75 4.34 4.07 3nbsA1 ALA 15 HB3 -0.02 0.03 0.11 -0.04 1.41 1.49 3nbsA1 GLN 16 H -0.12 0.08 -0.59 -0.55 8.47 7.29 3nbsA1 GLN 16 HA -0.03 0.08 0.40 -0.75 4.36 4.05 3nbsA1 GLN 16 HB2 -0.03 -0.02 -0.03 -0.04 2.15 2.03 3nbsA1 GLN 16 HB3 -0.04 0.02 0.02 -0.04 2.02 1.99 3nbsA1 GLN 16 HG2 -0.08 -0.02 -0.15 -0.04 2.40 2.11 3nbsA1 GLN 16 HG3 -0.04 0.01 -0.09 -0.04 2.39 2.23 3nbsA1 GLN 16 HE21 -0.10 0.02 -0.85 -0.04 6.97 6.00 3nbsA1 GLN 16 HE22 -0.08 0.20 -0.44 -0.04 7.69 7.34 3nbsA1 CYS 17 H -0.11 0.44 -0.13 -0.55 8.50 8.16 3nbsA1 CYS 17 HA -0.11 0.11 1.05 -0.75 4.58 4.87 3nbsA1 CYS 17 HB2 -0.31 0.09 0.02 -0.04 2.97 2.73 3nbsA1 CYS 17 HB3 -0.33 -0.11 0.02 -0.04 2.97 2.50 3nbsA1 HIS 18 H -0.02 0.45 0.06 -0.55 8.41 8.35 3nbsA1 HIS 18 HA 0.03 0.23 0.85 -0.75 4.63 4.98 3nbsA1 HIS 18 HB2 0.11 -0.05 -0.12 -0.04 3.26 3.15 3nbsA1 HIS 18 HB3 0.17 0.02 -0.13 -0.04 3.20 3.21 3nbsA1 HIS 18 HD2 -0.06 0.01 -0.04 -0.04 6.97 6.84 3nbsA1 HIS 18 HE1 -0.12 -0.02 -0.01 -0.04 7.75 7.55 3nbsA1 THR 19 H 0.18 0.29 0.08 -0.55 8.28 8.29 3nbsA1 THR 19 HA 0.20 0.17 0.84 -0.75 4.39 4.84 3nbsA1 THR 19 HB 0.07 -0.14 0.08 -0.04 4.32 4.28 3nbsA1 THR 19 HG23 0.07 0.02 -0.16 -0.04 1.22 1.10 3nbsA1 VAL 20 H 0.05 0.11 0.14 -0.55 8.24 7.99 3nbsA1 VAL 20 HA 0.03 0.11 1.00 -0.75 4.13 4.52 3nbsA1 VAL 20 HB -0.15 -0.01 -0.01 -0.04 2.12 1.91 3nbsA1 VAL 20 HG13 -0.51 0.03 -0.20 -0.04 0.97 0.25 3nbsA1 VAL 20 HG23 -0.16 0.01 -0.08 -0.04 0.95 0.68 3nbsA1 GLU 21 H 0.03 -0.01 0.08 -0.55 8.60 8.16 3nbsA1 GLU 21 HA 0.07 0.05 0.40 -0.75 4.29 4.06 3nbsA1 GLU 21 HB2 0.00 -0.03 0.04 -0.04 2.09 2.07 3nbsA1 GLU 21 HB3 -0.02 0.16 -0.02 -0.04 1.99 2.07 3nbsA1 GLU 21 HG2 0.00 0.07 0.03 -0.04 2.34 2.40 3nbsA1 GLU 21 HG3 0.01 0.02 0.05 -0.04 2.34 2.37 3nbsA1 LYS 22 H -0.13 0.10 0.18 -0.55 8.42 8.02 3nbsA1 LYS 22 HA -0.75 0.04 0.46 -0.75 4.32 3.32 3nbsA1 LYS 22 HB2 -1.12 -0.00 0.15 -0.04 1.87 0.86 3nbsA1 LYS 22 HB3 -0.29 -0.00 0.14 -0.04 1.79 1.60 3nbsA1 LYS 22 HG2 -0.23 0.01 -0.01 -0.04 1.46 1.19 3nbsA1 LYS 22 HG3 -0.22 0.04 -0.19 -0.04 1.46 1.05 3nbsA1 LYS 22 HD2 -0.35 -0.08 0.08 -0.04 1.69 1.30 3nbsA1 LYS 22 HD3 -0.71 -0.02 0.01 -0.04 1.68 0.91 3nbsA1 LYS 22 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 3nbsA1 LYS 22 HE3 -0.08 0.02 -0.03 -0.04 2.99 2.86 3nbsA1 GLY 23 H -0.15 0.17 0.17 -0.55 8.43 8.08 3nbsA1 GLY 23 HA2 -0.08 0.03 0.31 -0.51 4.01 3.76 3nbsA1 GLY 23 HA3 -0.08 0.09 0.53 -0.51 4.01 4.04 3nbsA1 GLY 24 H -0.06 0.49 -0.38 -0.55 8.43 7.93 3nbsA1 GLY 24 HA2 -0.02 -0.06 0.26 -0.51 4.01 3.68 3nbsA1 GLY 24 HA3 0.00 -0.03 0.16 -0.51 4.01 3.63 3nbsA1 LYS 25 H -0.01 0.01 0.12 -0.55 8.42 7.99 3nbsA1 LYS 25 HA -0.11 0.10 0.46 -0.75 4.32 4.02 3nbsA1 LYS 25 HB2 -0.01 -0.07 0.13 -0.04 1.87 1.88 3nbsA1 LYS 25 HB3 0.01 0.04 -0.09 -0.04 1.79 1.72 3nbsA1 LYS 25 HG2 0.01 -0.01 0.03 -0.04 1.46 1.45 3nbsA1 LYS 25 HG3 0.00 0.02 0.14 -0.04 1.46 1.58 3nbsA1 LYS 25 HD2 -0.04 0.05 0.03 -0.04 1.69 1.68 3nbsA1 LYS 25 HD3 -0.01 -0.04 0.03 -0.04 1.68 1.61 3nbsA1 LYS 25 HE2 -0.00 0.01 0.04 -0.04 2.99 3.00 3nbsA1 LYS 25 HE3 -0.01 -0.02 0.02 -0.04 2.99 2.93 3nbsA1 HIS 26 H -0.04 0.11 0.19 -0.55 8.41 8.12 3nbsA1 HIS 26 HA -0.01 0.01 0.72 -0.75 4.63 4.60 3nbsA1 HIS 26 HB2 0.09 -0.04 0.11 -0.04 3.26 3.38 3nbsA1 HIS 26 HB3 0.14 0.17 0.01 -0.04 3.20 3.47 3nbsA1 HIS 26 HD2 0.11 0.02 -0.11 -0.04 6.97 6.95 3nbsA1 HIS 26 HE1 0.04 0.02 -0.01 -0.04 7.75 7.76 3nbsA1 LYS 27 H 0.04 0.72 0.19 -0.55 8.42 8.82 3nbsA1 LYS 27 HA 0.05 0.10 0.74 -0.75 4.32 4.46 3nbsA1 LYS 27 HB2 -0.04 0.38 0.05 -0.04 1.87 2.23 3nbsA1 LYS 27 HB3 -0.01 -0.21 0.25 -0.04 1.79 1.78 3nbsA1 LYS 27 HG2 0.04 -0.01 -0.50 -0.04 1.46 0.94 3nbsA1 LYS 27 HG3 0.02 0.01 -0.30 -0.04 1.46 1.15 3nbsA1 LYS 27 HD2 0.02 -0.06 -0.08 -0.04 1.69 1.53 3nbsA1 LYS 27 HD3 0.01 0.06 -0.00 -0.04 1.68 1.71 3nbsA1 LYS 27 HE2 0.03 -0.00 0.09 -0.04 2.99 3.06 3nbsA1 LYS 27 HE3 0.03 0.06 0.01 -0.04 2.99 3.05 3nbsA1 THR 28 H -0.02 0.17 0.24 -0.55 8.28 8.12 3nbsA1 THR 28 HA 0.04 0.01 0.44 -0.75 4.39 4.14 3nbsA1 THR 28 HB -0.08 -0.03 0.17 -0.04 4.32 4.34 3nbsA1 THR 28 HG23 -0.00 -0.01 -0.00 -0.04 1.22 1.16 3nbsA1 GLY 29 H -0.21 0.37 -0.10 -0.55 8.43 7.94 3nbsA1 GLY 29 HA2 -0.23 0.16 0.81 -0.51 4.01 4.23 3nbsA1 GLY 29 HA3 -0.67 -0.03 0.18 -0.51 4.01 2.97 3nbsA1 PRO 30 HA -0.39 0.07 0.69 -0.51 4.44 4.31 3nbsA1 PRO 30 HB2 -0.30 0.13 0.02 -0.04 2.28 2.09 3nbsA1 PRO 30 HB3 -1.65 0.00 0.03 -0.04 2.02 0.37 3nbsA1 PRO 30 HG2 -0.14 0.04 0.00 -0.04 2.03 1.89 3nbsA1 PRO 30 HG3 -0.41 -0.04 0.03 -0.04 2.03 1.57 3nbsA1 PRO 30 HD2 -0.12 0.05 0.17 -0.04 3.68 3.74 3nbsA1 PRO 30 HD3 -1.73 0.15 0.11 -0.04 3.65 2.14 3nbsA1 ASN 31 H 0.67 0.10 0.10 -0.55 8.53 8.85 3nbsA1 ASN 31 HA 0.14 0.05 0.48 -0.75 4.76 4.67 3nbsA1 ASN 31 HB2 0.02 0.22 -0.23 -0.04 2.88 2.85 3nbsA1 ASN 31 HB3 0.10 -0.03 0.02 -0.04 2.79 2.84 3nbsA1 ASN 31 HD21 0.05 0.26 -0.21 -0.04 7.03 7.09 3nbsA1 ASN 31 HD22 0.03 -0.10 -0.22 -0.04 7.74 7.42 3nbsA1 LEU 32 H 0.09 0.51 0.32 -0.55 8.37 8.74 3nbsA1 LEU 32 HA 0.02 0.26 0.86 -0.75 4.35 4.73 3nbsA1 LEU 32 HB2 -0.02 -0.04 0.01 -0.04 1.64 1.55 3nbsA1 LEU 32 HB3 -0.08 -0.11 0.09 -0.04 1.64 1.50 3nbsA1 LEU 32 HG -0.03 0.16 -0.11 -0.04 1.64 1.62 3nbsA1 LEU 32 HD13 -0.27 -0.03 -0.11 -0.04 0.93 0.48 3nbsA1 LEU 32 HD23 -0.25 0.01 -0.12 -0.04 0.89 0.49 3nbsA1 HIS 33 H 0.15 0.08 -0.13 -0.55 8.41 7.97 3nbsA1 HIS 33 HA 0.00 -0.02 0.42 -0.75 4.63 4.28 3nbsA1 HIS 33 HB2 -0.00 0.17 -0.20 -0.04 3.26 3.19 3nbsA1 HIS 33 HB3 0.02 -0.01 -0.05 -0.04 3.20 3.11 3nbsA1 HIS 33 HD2 -0.03 0.14 0.10 -0.04 6.97 7.14 3nbsA1 HIS 33 HE1 -0.00 0.03 0.02 -0.04 7.75 7.75 3nbsA1 GLY 34 H -0.46 0.07 0.19 -0.55 8.43 7.67 3nbsA1 GLY 34 HA2 -0.04 -0.01 0.32 -0.51 4.01 3.77 3nbsA1 GLY 34 HA3 0.08 0.10 0.38 -0.51 4.01 4.06 3nbsA1 LEU 35 H 0.04 0.15 -0.14 -0.55 8.37 7.88 3nbsA1 LEU 35 HA 0.08 0.12 0.30 -0.75 4.35 4.09 3nbsA1 LEU 35 HB2 -0.03 0.29 0.11 -0.04 1.64 1.97 3nbsA1 LEU 35 HB3 0.12 -0.14 0.06 -0.04 1.64 1.65 3nbsA1 LEU 35 HG -0.22 -0.08 -0.34 -0.04 1.64 0.95 3nbsA1 LEU 35 HD13 -0.38 0.01 -0.01 -0.04 0.93 0.51 3nbsA1 LEU 35 HD23 -0.35 -0.02 -0.09 -0.04 0.89 0.39 3nbsA1 PHE 36 H 0.44 -0.00 -0.16 -0.55 8.34 8.06 3nbsA1 PHE 36 HA 0.08 0.21 0.53 -0.75 4.62 4.68 3nbsA1 PHE 36 HB2 -0.02 -0.02 0.12 -0.04 3.15 3.18 3nbsA1 PHE 36 HB3 0.01 0.02 0.01 -0.04 3.06 3.06 3nbsA1 PHE 36 HD2 -0.02 -0.04 0.02 -0.04 7.28 7.20 3nbsA1 PHE 36 HE2 -0.04 -0.02 -0.04 -0.04 7.38 7.24 3nbsA1 PHE 36 HZ -0.03 0.03 -0.09 -0.04 7.32 7.19 3nbsA1 GLY 37 H 0.07 0.66 0.36 -0.55 8.43 8.97 3nbsA1 GLY 37 HA2 0.05 -0.06 0.32 -0.51 4.01 3.81 3nbsA1 GLY 37 HA3 0.08 0.13 0.78 -0.51 4.01 4.49 3nbsA1 ARG 38 H 0.10 0.46 -0.06 -0.55 8.46 8.40 3nbsA1 ARG 38 HA 0.04 0.13 0.89 -0.75 4.34 4.65 3nbsA1 ARG 38 HB2 0.10 0.15 -0.02 -0.04 1.90 2.08 3nbsA1 ARG 38 HB3 0.16 0.02 0.10 -0.04 1.80 2.04 3nbsA1 ARG 38 HG2 0.11 0.25 -0.10 -0.04 1.67 1.89 3nbsA1 ARG 38 HG3 0.06 -0.10 0.08 -0.04 1.67 1.67 3nbsA1 ARG 38 HD2 0.10 -0.04 -0.15 -0.04 3.22 3.09 3nbsA1 ARG 38 HD3 0.10 0.04 -0.08 -0.04 3.22 3.24 3nbsA1 LYS 39 H -0.01 0.13 0.16 -0.55 8.42 8.15 3nbsA1 LYS 39 HA -0.21 0.16 0.73 -0.75 4.32 4.25 3nbsA1 LYS 39 HB2 -0.07 0.02 0.04 -0.04 1.87 1.82 3nbsA1 LYS 39 HB3 -0.14 0.03 0.07 -0.04 1.79 1.71 3nbsA1 LYS 39 HG2 -0.10 -0.02 -0.13 -0.04 1.46 1.18 3nbsA1 LYS 39 HG3 -0.05 -0.03 0.02 -0.04 1.46 1.37 3nbsA1 LYS 39 HD2 -0.05 -0.03 -0.03 -0.04 1.69 1.55 3nbsA1 LYS 39 HD3 -0.04 0.00 0.01 -0.04 1.68 1.61 3nbsA1 LYS 39 HE2 -0.08 0.08 -0.03 -0.04 2.99 2.91 3nbsA1 LYS 39 HE3 -0.09 -0.01 -0.08 -0.04 2.99 2.77 3nbsA1 THR 40 H -0.40 0.32 0.26 -0.55 8.28 7.91 3nbsA1 THR 40 HA 0.07 -0.03 0.39 -0.75 4.39 4.07 3nbsA1 THR 40 HB -0.13 0.11 0.12 -0.04 4.32 4.38 3nbsA1 THR 40 HG23 -0.90 0.02 0.01 -0.04 1.22 0.31 3nbsA1 GLY 41 H -0.16 0.02 0.15 -0.55 8.43 7.89 3nbsA1 GLY 41 HA2 -2.36 -0.08 0.29 -0.51 4.01 1.35 3nbsA1 GLY 41 HA3 -0.82 0.10 0.24 -0.51 4.01 3.03 3nbsA1 GLN 42 H -0.01 0.03 -0.01 -0.55 8.47 7.93 3nbsA1 GLN 42 HA 0.05 0.25 0.92 -0.75 4.36 4.82 3nbsA1 GLN 42 HB2 0.06 0.04 -0.04 -0.04 2.15 2.16 3nbsA1 GLN 42 HB3 0.05 -0.06 0.08 -0.04 2.02 2.05 3nbsA1 GLN 42 HG2 -0.06 0.23 -0.53 -0.04 2.40 2.00 3nbsA1 GLN 42 HG3 -0.01 -0.14 -0.07 -0.04 2.39 2.13 3nbsA1 GLN 42 HE21 0.01 -0.03 0.03 -0.04 6.97 6.94 3nbsA1 GLN 42 HE22 0.02 -0.07 0.04 -0.04 7.69 7.64 3nbsA1 ALA 43 H 0.37 -0.05 0.02 -0.55 8.40 8.19 3nbsA1 ALA 43 HA 0.21 0.12 0.42 -0.75 4.34 4.33 3nbsA1 ALA 43 HB3 0.23 0.01 0.08 -0.04 1.41 1.68 3nbsA1 PRO 44 HA 0.15 0.01 0.42 -0.51 4.44 4.51 3nbsA1 PRO 44 HB2 0.13 -0.02 0.07 -0.04 2.28 2.42 3nbsA1 PRO 44 HB3 0.10 -0.01 0.10 -0.04 2.02 2.18 3nbsA1 PRO 44 HG2 0.09 -0.02 0.11 -0.04 2.03 2.17 3nbsA1 PRO 44 HG3 0.10 0.10 0.15 -0.04 2.03 2.35 3nbsA1 PRO 44 HD2 0.16 0.03 0.21 -0.04 3.68 4.03 3nbsA1 PRO 44 HD3 0.14 0.27 0.34 -0.04 3.65 4.36 3nbsA1 GLY 45 H 0.13 0.13 0.15 -0.55 8.43 8.29 3nbsA1 GLY 45 HA2 0.10 -0.03 0.35 -0.51 4.01 3.92 3nbsA1 GLY 45 HA3 0.22 0.10 0.50 -0.51 4.01 4.32 3nbsA1 PHE 46 H 0.13 0.41 -0.32 -0.55 8.34 8.02 3nbsA1 PHE 46 HA -0.25 0.17 0.87 -0.75 4.62 4.66 3nbsA1 PHE 46 HB2 -0.95 -0.01 -0.08 -0.04 3.15 2.07 3nbsA1 PHE 46 HB3 -0.51 0.06 -0.02 -0.04 3.06 2.54 3nbsA1 PHE 46 HD2 -1.29 -0.03 -0.21 -0.04 7.28 5.72 3nbsA1 PHE 46 HE2 -0.33 0.07 -0.17 -0.04 7.38 6.92 3nbsA1 PHE 46 HZ -0.16 0.09 0.10 -0.04 7.32 7.31 3nbsA1 THR 47 H -1.16 0.20 0.08 -0.55 8.28 6.86 3nbsA1 THR 47 HA -0.23 0.16 0.89 -0.75 4.39 4.46 3nbsA1 THR 47 HB -0.43 -0.01 0.19 -0.04 4.32 4.03 3nbsA1 THR 47 HG23 -0.15 0.00 -0.09 -0.04 1.22 0.94 3nbsA1 TYR 48 H 0.10 0.22 0.06 -0.55 8.29 8.12 3nbsA1 TYR 48 HA 0.07 0.10 0.58 -0.75 4.56 4.56 3nbsA1 TYR 48 HB2 0.06 0.07 -0.01 -0.04 3.06 3.14 3nbsA1 TYR 48 HB3 0.10 -0.09 0.05 -0.04 2.98 2.99 3nbsA1 TYR 48 HD2 0.19 0.05 -0.03 -0.04 7.15 7.31 3nbsA1 TYR 48 HE2 0.14 0.09 -0.12 -0.04 6.85 6.92 3nbsA1 THR 49 H 0.21 0.05 0.19 -0.55 8.28 8.18 3nbsA1 THR 49 HA 0.03 0.20 0.59 -0.75 4.39 4.46 3nbsA1 THR 49 HB 0.04 0.02 0.18 -0.04 4.32 4.51 3nbsA1 THR 49 HG23 0.05 0.06 0.12 -0.04 1.22 1.41 3nbsA1 ASP 50 H 0.02 0.21 0.15 -0.55 8.40 8.23 3nbsA1 ASP 50 HA 0.02 0.14 0.36 -0.75 4.63 4.39 3nbsA1 ASP 50 HB2 0.01 -0.01 0.10 -0.04 2.71 2.76 3nbsA1 ASP 50 HB3 -0.00 0.06 0.01 -0.04 2.70 2.73 3nbsA1 ALA 51 H 0.03 0.06 -0.26 -0.55 8.40 7.68 3nbsA1 ALA 51 HA -0.01 0.15 0.31 -0.75 4.34 4.04 3nbsA1 ALA 51 HB3 0.03 0.04 -0.12 -0.04 1.41 1.32 3nbsA1 ASN 52 H 0.08 0.04 -0.24 -0.55 8.53 7.86 3nbsA1 ASN 52 HA 0.03 0.09 0.41 -0.75 4.76 4.54 3nbsA1 ASN 52 HB2 0.21 -0.05 0.10 -0.04 2.88 3.11 3nbsA1 ASN 52 HB3 0.26 0.03 0.05 -0.04 2.79 3.09 3nbsA1 ASN 52 HD21 0.16 -0.09 0.08 -0.04 7.03 7.14 3nbsA1 ASN 52 HD22 -0.11 0.09 0.04 -0.04 7.74 7.72 3nbsA1 LYS 53 H 0.02 0.40 -0.36 -0.55 8.42 7.92 3nbsA1 LYS 53 HA -0.16 0.10 0.40 -0.75 4.32 3.90 3nbsA1 LYS 53 HB2 0.04 -0.01 -0.04 -0.04 1.87 1.81 3nbsA1 LYS 53 HB3 -0.00 0.01 0.09 -0.04 1.79 1.84 3nbsA1 LYS 53 HG2 -0.04 0.02 -0.10 -0.04 1.46 1.31 3nbsA1 LYS 53 HG3 -0.01 0.04 0.04 -0.04 1.46 1.49 3nbsA1 LYS 53 HD2 -0.00 -0.02 -0.06 -0.04 1.69 1.57 3nbsA1 LYS 53 HD3 0.00 -0.02 -0.04 -0.04 1.68 1.58 3nbsA1 LYS 53 HE2 0.04 0.01 -0.04 -0.04 2.99 2.96 3nbsA1 LYS 53 HE3 0.04 0.01 -0.17 -0.04 2.99 2.83 3nbsA1 ASN 54 H -0.05 0.41 -0.29 -0.55 8.53 8.06 3nbsA1 ASN 54 HA -0.08 0.20 0.93 -0.75 4.76 5.06 3nbsA1 ASN 54 HB2 -0.05 0.04 0.00 -0.04 2.88 2.83 3nbsA1 ASN 54 HB3 -0.05 -0.05 0.10 -0.04 2.79 2.75 3nbsA1 ASN 54 HD21 -0.02 -0.12 -0.02 -0.04 7.03 6.84 3nbsA1 ASN 54 HD22 -0.02 -0.02 -0.08 -0.04 7.74 7.57 3nbsA1 LYS 55 H -0.11 0.23 -0.23 -0.55 8.42 7.75 3nbsA1 LYS 55 HA -0.16 0.06 0.35 -0.75 4.32 3.82 3nbsA1 LYS 55 HB2 -0.16 0.08 0.13 -0.04 1.87 1.87 3nbsA1 LYS 55 HB3 -0.25 -0.11 0.08 -0.04 1.79 1.47 3nbsA1 LYS 55 HG2 -0.44 -0.07 -0.06 -0.04 1.46 0.86 3nbsA1 LYS 55 HG3 -0.39 -0.10 -0.26 -0.04 1.46 0.67 3nbsA1 LYS 55 HD2 -0.27 0.03 0.13 -0.04 1.69 1.54 3nbsA1 LYS 55 HD3 -0.33 0.04 0.08 -0.04 1.68 1.43 3nbsA1 LYS 55 HE2 -1.47 -0.07 -0.02 -0.04 2.99 1.40 3nbsA1 LYS 55 HE3 -0.53 -0.10 -0.04 -0.04 2.99 2.28 3nbsA1 GLY 56 H -0.18 0.10 -0.34 -0.55 8.43 7.47 3nbsA1 GLY 56 HA2 -0.15 0.01 0.24 -0.51 4.01 3.61 3nbsA1 GLY 56 HA3 -0.13 0.13 0.42 -0.51 4.01 3.92 3nbsA1 ILE 57 H -0.34 0.04 0.00 -0.55 8.25 7.40 3nbsA1 ILE 57 HA -0.20 0.25 0.88 -0.75 4.18 4.36 3nbsA1 ILE 57 HB -0.23 -0.07 0.06 -0.04 1.89 1.61 3nbsA1 ILE 57 HG12 -0.43 0.08 -0.12 -0.04 1.49 0.97 3nbsA1 ILE 57 HG13 -0.58 -0.09 -0.09 -0.04 1.21 0.41 3nbsA1 ILE 57 HG23 -0.20 0.06 -0.21 -0.04 0.93 0.54 3nbsA1 ILE 57 HD13 -1.38 -0.02 -0.51 -0.04 0.88 -1.07 3nbsA1 THR 58 H -0.20 0.17 0.10 -0.55 8.28 7.81 3nbsA1 THR 58 HA -0.25 0.24 0.90 -0.75 4.39 4.53 3nbsA1 THR 58 HB -0.08 -0.08 0.03 -0.04 4.32 4.15 3nbsA1 THR 58 HG23 -0.03 0.04 -0.36 -0.04 1.22 0.83 3nbsA1 TRP 59 H -0.12 0.84 0.24 -0.55 7.97 8.39 3nbsA1 TRP 59 HA -0.17 -0.06 0.52 -0.75 4.62 4.16 3nbsA1 TRP 59 HB2 -0.17 0.33 0.25 -0.04 3.23 3.60 3nbsA1 TRP 59 HB3 -0.30 -0.10 -0.07 -0.04 3.23 2.71 3nbsA1 TRP 59 HD1 -0.11 0.13 -0.18 -0.04 7.22 7.03 3nbsA1 TRP 59 HE1 -0.15 -0.10 -0.01 -0.04 10.20 9.90 3nbsA1 TRP 59 HE3 -0.17 -0.12 -0.09 -0.04 7.59 7.17 3nbsA1 TRP 59 HZ2 -0.43 0.00 -0.04 -0.04 7.44 6.93 3nbsA1 TRP 59 HZ3 -0.14 0.06 -0.33 -0.04 7.13 6.68 3nbsA1 TRP 59 HH2 -0.76 0.04 -0.09 -0.04 7.19 6.33 3nbsA1 LYS 60 H 0.08 0.24 0.28 -0.55 8.42 8.47 3nbsA1 LYS 60 HA -0.50 0.10 0.40 -0.75 4.32 3.56 3nbsA1 LYS 60 HB2 0.07 -0.07 0.15 -0.04 1.87 1.98 3nbsA1 LYS 60 HB3 0.01 0.20 -0.02 -0.04 1.79 1.94 3nbsA1 LYS 60 HG2 -0.00 0.07 -0.07 -0.04 1.46 1.42 3nbsA1 LYS 60 HG3 0.02 -0.20 -0.11 -0.04 1.46 1.13 3nbsA1 LYS 60 HD2 -0.00 0.08 -0.20 -0.04 1.69 1.53 3nbsA1 LYS 60 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 3nbsA1 LYS 60 HE2 0.03 -0.05 -0.01 -0.04 2.99 2.92 3nbsA1 LYS 60 HE3 0.05 -0.00 -0.02 -0.04 2.99 2.98 3nbsA1 GLU 61 H 0.17 0.21 0.12 -0.55 8.60 8.56 3nbsA1 GLU 61 HA 0.11 0.08 0.33 -0.75 4.29 4.05 3nbsA1 GLU 61 HB2 0.10 -0.04 0.15 -0.04 2.09 2.25 3nbsA1 GLU 61 HB3 0.08 0.08 0.01 -0.04 1.99 2.12 3nbsA1 GLU 61 HG2 0.11 0.08 0.04 -0.04 2.34 2.53 3nbsA1 GLU 61 HG3 0.26 0.01 0.06 -0.04 2.34 2.64 3nbsA1 GLU 62 H 0.04 0.09 -0.14 -0.55 8.60 8.05 3nbsA1 GLU 62 HA 0.02 0.10 0.41 -0.75 4.29 4.06 3nbsA1 GLU 62 HB2 0.01 0.08 -0.00 -0.04 2.09 2.13 3nbsA1 GLU 62 HB3 0.02 0.03 0.09 -0.04 1.99 2.08 3nbsA1 GLU 62 HG2 0.02 -0.08 0.03 -0.04 2.34 2.27 3nbsA1 GLU 62 HG3 0.01 -0.08 0.05 -0.04 2.34 2.28 3nbsA1 THR 63 H 0.02 0.10 -0.05 -0.55 8.28 7.81 3nbsA1 THR 63 HA -0.09 0.09 0.45 -0.75 4.39 4.09 3nbsA1 THR 63 HB -0.01 0.01 -0.04 -0.04 4.32 4.24 3nbsA1 THR 63 HG23 -0.03 0.01 0.05 -0.04 1.22 1.21 3nbsA1 LEU 64 H 0.10 0.59 -0.11 -0.55 8.37 8.40 3nbsA1 LEU 64 HA 0.17 0.02 0.38 -0.75 4.35 4.16 3nbsA1 LEU 64 HB2 -0.02 0.10 -0.01 -0.04 1.64 1.68 3nbsA1 LEU 64 HB3 -0.03 -0.00 -0.07 -0.04 1.64 1.49 3nbsA1 LEU 64 HG 0.03 -0.12 -0.01 -0.04 1.64 1.49 3nbsA1 LEU 64 HD13 -0.46 -0.02 -0.22 -0.04 0.93 0.19 3nbsA1 LEU 64 HD23 -0.58 0.01 -0.06 -0.04 0.89 0.23 3nbsA1 MET 65 H 0.02 0.49 -0.19 -0.55 8.47 8.25 3nbsA1 MET 65 HA 0.00 0.00 0.37 -0.75 4.52 4.15 3nbsA1 MET 65 HB2 0.00 0.16 0.21 -0.04 2.15 2.48 3nbsA1 MET 65 HB3 -0.00 -0.03 -0.02 -0.04 2.03 1.94 3nbsA1 MET 65 HG2 0.03 0.12 0.07 -0.04 2.63 2.80 3nbsA1 MET 65 HG3 0.02 -0.07 -0.02 -0.04 2.56 2.45 3nbsA1 MET 65 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.05 3nbsA1 GLU 66 H -0.08 0.36 -0.17 -0.55 8.60 8.17 3nbsA1 GLU 66 HA -0.05 0.05 0.46 -0.75 4.29 3.99 3nbsA1 GLU 66 HB2 -0.11 0.01 0.12 -0.04 2.09 2.06 3nbsA1 GLU 66 HB3 -0.47 0.05 0.11 -0.04 1.99 1.64 3nbsA1 GLU 66 HG2 -0.02 0.00 -0.06 -0.04 2.34 2.23 3nbsA1 GLU 66 HG3 -0.01 -0.03 0.01 -0.04 2.34 2.27 3nbsA1 TYR 67 H -0.18 0.63 0.01 -0.55 8.29 8.19 3nbsA1 TYR 67 HA -0.02 0.02 0.28 -0.75 4.56 4.09 3nbsA1 TYR 67 HB2 0.17 0.01 0.04 -0.04 3.06 3.24 3nbsA1 TYR 67 HB3 0.07 -0.01 0.13 -0.04 2.98 3.13 3nbsA1 TYR 67 HD2 0.16 0.01 -0.06 -0.04 7.15 7.22 3nbsA1 TYR 67 HE2 0.01 0.01 -0.06 -0.04 6.85 6.77 3nbsA1 LEU 68 H 0.04 0.71 -0.11 -0.55 8.37 8.47 3nbsA1 LEU 68 HA -0.31 -0.01 0.28 -0.75 4.35 3.55 3nbsA1 LEU 68 HB2 -0.02 0.13 0.05 -0.04 1.64 1.76 3nbsA1 LEU 68 HB3 -0.05 -0.06 -0.02 -0.04 1.64 1.47 3nbsA1 LEU 68 HG 0.06 0.02 0.06 -0.04 1.64 1.73 3nbsA1 LEU 68 HD13 -0.00 -0.03 -0.09 -0.04 0.93 0.77 3nbsA1 LEU 68 HD23 -0.08 -0.02 -0.04 -0.04 0.89 0.71 3nbsA1 GLU 69 H -0.06 0.35 -0.51 -0.55 8.60 7.84 3nbsA1 GLU 69 HA -0.04 -0.01 0.44 -0.75 4.29 3.92 3nbsA1 GLU 69 HB2 -0.02 0.09 0.14 -0.04 2.09 2.25 3nbsA1 GLU 69 HB3 -0.02 0.09 0.07 -0.04 1.99 2.08 3nbsA1 GLU 69 HG2 -0.02 -0.02 0.05 -0.04 2.34 2.31 3nbsA1 GLU 69 HG3 -0.01 -0.06 0.07 -0.04 2.34 2.30 3nbsA1 ASN 70 H -0.08 0.43 -0.33 -0.55 8.53 8.00 3nbsA1 ASN 70 HA -0.06 0.09 0.48 -0.75 4.76 4.52 3nbsA1 ASN 70 HB2 -0.01 0.14 -0.19 -0.04 2.88 2.78 3nbsA1 ASN 70 HB3 0.02 -0.04 0.10 -0.04 2.79 2.83 3nbsA1 ASN 70 HD21 0.01 -0.02 0.01 -0.04 7.03 6.98 3nbsA1 ASN 70 HD22 0.01 0.05 0.01 -0.04 7.74 7.77 3nbsA1 PRO 71 HA -0.25 0.07 0.42 -0.51 4.44 4.17 3nbsA1 PRO 71 HB2 -0.05 -0.03 0.06 -0.04 2.28 2.22 3nbsA1 PRO 71 HB3 -0.15 0.00 0.00 -0.04 2.02 1.84 3nbsA1 PRO 71 HG2 -0.20 0.03 0.03 -0.04 2.03 1.85 3nbsA1 PRO 71 HG3 -0.69 0.07 -0.02 -0.04 2.03 1.36 3nbsA1 PRO 71 HD2 -0.10 0.03 0.14 -0.04 3.68 3.70 3nbsA1 PRO 71 HD3 -0.19 0.30 -0.02 -0.04 3.65 3.70 3nbsA1 LYS 72 H 0.01 0.14 -0.09 -0.55 8.42 7.94 3nbsA1 LYS 72 HA 0.08 0.10 0.29 -0.75 4.32 4.04 3nbsA1 LYS 72 HB2 0.03 0.08 0.10 -0.04 1.87 2.04 3nbsA1 LYS 72 HB3 0.02 -0.03 0.05 -0.04 1.79 1.79 3nbsA1 LYS 72 HG2 0.02 0.01 -0.04 -0.04 1.46 1.41 3nbsA1 LYS 72 HG3 0.03 0.05 -0.35 -0.04 1.46 1.15 3nbsA1 LYS 72 HD2 0.04 -0.09 0.14 -0.04 1.69 1.74 3nbsA1 LYS 72 HD3 0.03 0.07 0.05 -0.04 1.68 1.79 3nbsA1 LYS 72 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 3nbsA1 LYS 72 HE3 0.02 0.06 -0.02 -0.04 2.99 3.01 3nbsA1 LYS 73 H 0.06 0.09 -0.37 -0.55 8.42 7.63 3nbsA1 LYS 73 HA 0.06 0.02 0.36 -0.75 4.32 4.00 3nbsA1 LYS 73 HB2 0.04 -0.09 0.06 -0.04 1.87 1.84 3nbsA1 LYS 73 HB3 0.08 0.20 0.09 -0.04 1.79 2.12 3nbsA1 LYS 73 HG2 0.09 0.03 -0.17 -0.04 1.46 1.37 3nbsA1 LYS 73 HG3 0.05 -0.04 0.02 -0.04 1.46 1.44 3nbsA1 LYS 73 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.64 3nbsA1 LYS 73 HD3 0.05 0.04 -0.04 -0.04 1.68 1.69 3nbsA1 LYS 73 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 3nbsA1 LYS 73 HE3 0.05 0.00 -0.04 -0.04 2.99 2.96 3nbsA1 TYR 74 H 0.25 0.41 -0.11 -0.55 8.29 8.28 3nbsA1 TYR 74 HA 0.08 0.04 0.46 -0.75 4.56 4.37 3nbsA1 TYR 74 HB2 0.16 0.04 -0.05 -0.04 3.06 3.17 3nbsA1 TYR 74 HB3 0.37 0.04 0.06 -0.04 2.98 3.41 3nbsA1 TYR 74 HD2 0.27 0.01 -0.05 -0.04 7.15 7.34 3nbsA1 TYR 74 HE2 -0.20 -0.05 -0.05 -0.04 6.85 6.52 3nbsA1 ILE 75 H 0.22 0.58 -0.20 -0.55 8.25 8.30 3nbsA1 ILE 75 HA -0.06 0.23 0.80 -0.75 4.18 4.40 3nbsA1 ILE 75 HB 0.27 -0.04 0.08 -0.04 1.89 2.15 3nbsA1 ILE 75 HG12 -0.20 0.16 -0.13 -0.04 1.49 1.28 3nbsA1 ILE 75 HG13 0.30 -0.07 -0.38 -0.04 1.21 1.02 3nbsA1 ILE 75 HG23 0.05 -0.02 -0.24 -0.04 0.93 0.67 3nbsA1 ILE 75 HD13 0.12 -0.03 -0.06 -0.04 0.88 0.87 3nbsA1 PRO 76 HA 0.04 0.01 0.51 -0.51 4.44 4.49 3nbsA1 PRO 76 HB2 0.00 -0.05 0.10 -0.04 2.28 2.29 3nbsA1 PRO 76 HB3 0.01 -0.04 0.08 -0.04 2.02 2.03 3nbsA1 PRO 76 HG2 -0.00 -0.03 0.06 -0.04 2.03 2.01 3nbsA1 PRO 76 HG3 0.02 0.15 0.10 -0.04 2.03 2.26 3nbsA1 PRO 76 HD2 -0.04 0.04 0.05 -0.04 3.68 3.69 3nbsA1 PRO 76 HD3 -0.00 0.26 -0.56 -0.04 3.65 3.30 3nbsA1 GLY 77 H 0.04 0.14 0.24 -0.55 8.43 8.30 3nbsA1 GLY 77 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 3nbsA1 GLY 77 HA3 0.02 0.13 0.85 -0.51 4.01 4.51 3nbsA1 THR 78 H 0.08 0.60 0.11 -0.55 8.28 8.52 3nbsA1 THR 78 HA 0.10 -0.01 0.66 -0.75 4.39 4.39 3nbsA1 THR 78 HB 0.17 0.06 0.03 -0.04 4.32 4.54 3nbsA1 THR 78 HG23 0.18 0.02 -0.18 -0.04 1.22 1.21 3nbsA1 LYS 79 H 0.07 0.30 0.27 -0.55 8.42 8.51 3nbsA1 LYS 79 HA 0.02 0.07 0.48 -0.75 4.32 4.14 3nbsA1 LYS 79 HB2 -0.05 -0.01 0.08 -0.04 1.87 1.85 3nbsA1 LYS 79 HB3 -0.00 0.10 -0.34 -0.04 1.79 1.51 3nbsA1 LYS 79 HG2 -0.00 -0.02 -0.15 -0.04 1.46 1.25 3nbsA1 LYS 79 HG3 -0.07 0.00 -0.52 -0.04 1.46 0.83 3nbsA1 LYS 79 HD2 -0.05 0.01 -0.11 -0.04 1.69 1.49 3nbsA1 LYS 79 HD3 -0.01 0.00 -0.17 -0.04 1.68 1.46 3nbsA1 LYS 79 HE2 -0.01 0.02 -0.04 -0.04 2.99 2.91 3nbsA1 LYS 79 HE3 -0.05 -0.03 -0.11 -0.04 2.99 2.76 3nbsA1 MET 80 H -0.07 0.20 0.15 -0.55 8.47 8.20 3nbsA1 MET 80 HA -0.03 0.19 0.88 -0.75 4.52 4.80 3nbsA1 MET 80 HB2 -0.02 0.00 0.02 -0.04 2.15 2.11 3nbsA1 MET 80 HB3 -0.10 -0.02 0.10 -0.04 2.03 1.97 3nbsA1 MET 80 HG2 -0.04 0.06 0.01 -0.04 2.63 2.62 3nbsA1 MET 80 HG3 -0.01 0.01 -0.01 -0.04 2.56 2.50 3nbsA1 MET 80 HE3 -0.23 -0.00 -0.59 -0.04 2.10 1.24 3nbsA1 ILE 81 H -0.09 0.24 0.13 -0.55 8.25 7.99 3nbsA1 ILE 81 HA -0.33 0.13 0.84 -0.75 4.18 4.07 3nbsA1 ILE 81 HB -0.07 0.02 0.07 -0.04 1.89 1.88 3nbsA1 ILE 81 HG12 -0.09 0.03 -0.13 -0.04 1.49 1.25 3nbsA1 ILE 81 HG13 -0.07 -0.02 -0.24 -0.04 1.21 0.83 3nbsA1 ILE 81 HG23 -0.05 0.02 -0.15 -0.04 0.93 0.71 3nbsA1 ILE 81 HD13 -0.04 0.01 -0.03 -0.04 0.88 0.78 3nbsA1 PHE 82 H -0.52 0.15 0.10 -0.55 8.34 7.52 3nbsA1 PHE 82 HA 0.00 0.02 0.43 -0.75 4.62 4.32 3nbsA1 PHE 82 HB2 0.00 -0.02 0.12 -0.04 3.15 3.21 3nbsA1 PHE 82 HB3 0.00 0.06 0.00 -0.04 3.06 3.08 3nbsA1 PHE 82 HD2 0.00 -0.00 0.01 -0.04 7.28 7.26 3nbsA1 PHE 82 HE2 0.00 0.00 0.00 -0.04 7.38 7.35 3nbsA1 PHE 82 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 3nbsA1 ALA 83 H 0.11 0.11 0.24 -0.55 8.40 8.31 3nbsA1 ALA 83 HA 0.03 -0.02 0.39 -0.75 4.34 3.99 3nbsA1 ALA 83 HB3 0.04 0.02 0.13 -0.04 1.41 1.55 3nbsA1 GLY 84 H 0.03 0.06 0.19 -0.55 8.43 8.16 3nbsA1 GLY 84 HA2 0.04 0.11 0.47 -0.51 4.01 4.11 3nbsA1 GLY 84 HA3 0.02 -0.00 0.31 -0.51 4.01 3.83 3nbsA1 ILE 85 H 0.02 0.21 0.08 -0.55 8.25 8.00 3nbsA1 ILE 85 HA 0.01 0.14 0.87 -0.75 4.18 4.45 3nbsA1 ILE 85 HB 0.01 0.01 0.16 -0.04 1.89 2.03 3nbsA1 ILE 85 HG12 0.01 0.04 -0.09 -0.04 1.49 1.41 3nbsA1 ILE 85 HG13 0.02 0.09 -0.23 -0.04 1.21 1.04 3nbsA1 ILE 85 HG23 0.01 -0.00 -0.11 -0.04 0.93 0.78 3nbsA1 ILE 85 HD13 0.01 -0.00 -0.05 -0.04 0.88 0.80 3nbsA1 LYS 86 H 0.01 0.21 0.02 -0.55 8.42 8.10 3nbsA1 LYS 86 HA 0.01 0.15 0.44 -0.75 4.32 4.16 3nbsA1 LYS 86 HB2 0.00 -0.00 0.07 -0.04 1.87 1.90 3nbsA1 LYS 86 HB3 0.00 0.01 0.03 -0.04 1.79 1.79 3nbsA1 LYS 86 HG2 0.00 0.03 -0.07 -0.04 1.46 1.38 3nbsA1 LYS 86 HG3 0.00 0.04 -0.01 -0.04 1.46 1.45 3nbsA1 LYS 86 HD2 0.00 0.01 -0.01 -0.04 1.69 1.66 3nbsA1 LYS 86 HD3 0.01 -0.01 -0.18 -0.04 1.68 1.45 3nbsA1 LYS 86 HE2 0.00 0.02 -0.05 -0.04 2.99 2.92 3nbsA1 LYS 86 HE3 0.00 -0.01 -0.08 -0.04 2.99 2.86 3nbsA1 LYS 87 H 0.00 0.07 -0.08 -0.55 8.42 7.86 3nbsA1 LYS 87 HA 0.00 0.11 0.56 -0.75 4.32 4.24 3nbsA1 LYS 87 HB2 0.00 0.08 0.12 -0.04 1.87 2.03 3nbsA1 LYS 87 HB3 0.00 -0.11 0.10 -0.04 1.79 1.75 3nbsA1 LYS 87 HG2 0.00 -0.18 0.02 -0.04 1.46 1.26 3nbsA1 LYS 87 HG3 0.00 0.09 0.07 -0.04 1.46 1.58 3nbsA1 LYS 87 HD2 0.00 0.07 0.02 -0.04 1.69 1.75 3nbsA1 LYS 87 HD3 0.00 -0.03 0.01 -0.04 1.68 1.61 3nbsA1 LYS 87 HE2 0.00 -0.06 0.01 -0.04 2.99 2.91 3nbsA1 LYS 87 HE3 0.00 0.05 0.02 -0.04 2.99 3.02 3nbsA1 LYS 88 H 0.00 0.21 0.24 -0.55 8.42 8.32 3nbsA1 LYS 88 HA 0.01 0.16 0.39 -0.75 4.32 4.12 3nbsA1 LYS 88 HB2 0.00 0.10 0.17 -0.04 1.87 2.10 3nbsA1 LYS 88 HB3 0.00 -0.04 0.15 -0.04 1.79 1.86 3nbsA1 LYS 88 HG2 0.00 -0.04 -0.19 -0.04 1.46 1.20 3nbsA1 LYS 88 HG3 0.00 0.04 0.05 -0.04 1.46 1.51 3nbsA1 LYS 88 HD2 0.00 0.04 0.02 -0.04 1.69 1.71 3nbsA1 LYS 88 HD3 0.00 -0.01 -0.00 -0.04 1.68 1.63 3nbsA1 LYS 88 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.90 3nbsA1 LYS 88 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3nbsA1 THR 89 H 0.00 0.12 -0.04 -0.55 8.28 7.82 3nbsA1 THR 89 HA 0.01 0.12 0.44 -0.75 4.39 4.20 3nbsA1 THR 89 HB 0.00 0.06 0.03 -0.04 4.32 4.38 3nbsA1 THR 89 HG23 0.00 0.02 0.05 -0.04 1.22 1.25 3nbsA1 GLU 90 H 0.01 0.09 -0.39 -0.55 8.60 7.76 3nbsA1 GLU 90 HA 0.01 0.09 0.46 -0.75 4.29 4.09 3nbsA1 GLU 90 HB2 0.01 0.11 0.08 -0.04 2.09 2.25 3nbsA1 GLU 90 HB3 0.00 0.05 0.00 -0.04 1.99 2.00 3nbsA1 GLU 90 HG2 0.00 0.04 0.00 -0.04 2.34 2.35 3nbsA1 GLU 90 HG3 0.00 -0.10 0.00 -0.04 2.34 2.21 3nbsA1 ARG 91 H 0.01 0.46 -0.11 -0.55 8.46 8.26 3nbsA1 ARG 91 HA 0.01 0.03 0.42 -0.75 4.34 4.05 3nbsA1 ARG 91 HB2 0.01 0.09 0.16 -0.04 1.90 2.11 3nbsA1 ARG 91 HB3 0.01 -0.02 -0.01 -0.04 1.80 1.73 3nbsA1 ARG 91 HG2 0.01 -0.06 0.07 -0.04 1.67 1.64 3nbsA1 ARG 91 HG3 0.01 0.02 0.02 -0.04 1.67 1.68 3nbsA1 ARG 91 HD2 0.01 -0.06 0.01 -0.04 3.22 3.13 3nbsA1 ARG 91 HD3 0.01 0.06 0.06 -0.04 3.22 3.31 3nbsA1 GLU 92 H 0.01 0.43 -0.26 -0.55 8.60 8.23 3nbsA1 GLU 92 HA 0.01 0.05 0.46 -0.75 4.29 4.06 3nbsA1 GLU 92 HB2 0.01 0.08 0.16 -0.04 2.09 2.30 3nbsA1 GLU 92 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3nbsA1 GLU 92 HG2 0.01 -0.03 0.02 -0.04 2.34 2.30 3nbsA1 GLU 92 HG3 0.01 0.38 0.10 -0.04 2.34 2.78 3nbsA1 ASP 93 H 0.02 0.51 -0.11 -0.55 8.40 8.27 3nbsA1 ASP 93 HA 0.03 0.03 0.47 -0.75 4.63 4.41 3nbsA1 ASP 93 HB2 0.01 0.07 0.18 -0.04 2.71 2.93 3nbsA1 ASP 93 HB3 0.02 -0.03 0.06 -0.04 2.70 2.70 3nbsA1 LEU 94 H 0.03 0.60 -0.13 -0.55 8.37 8.32 3nbsA1 LEU 94 HA 0.08 0.03 0.45 -0.75 4.35 4.15 3nbsA1 LEU 94 HB2 0.03 0.02 0.11 -0.04 1.64 1.75 3nbsA1 LEU 94 HB3 0.03 0.09 0.16 -0.04 1.64 1.87 3nbsA1 LEU 94 HG 0.05 -0.00 -0.20 -0.04 1.64 1.44 3nbsA1 LEU 94 HD13 0.08 -0.02 0.05 -0.04 0.93 1.01 3nbsA1 LEU 94 HD23 0.02 -0.00 -0.02 -0.04 0.89 0.85 3nbsA1 ILE 95 H 0.03 0.51 -0.20 -0.55 8.25 8.04 3nbsA1 ILE 95 HA 0.02 0.03 0.47 -0.75 4.18 3.94 3nbsA1 ILE 95 HB 0.01 0.10 0.15 -0.04 1.89 2.11 3nbsA1 ILE 95 HG12 0.01 -0.06 0.04 -0.04 1.49 1.43 3nbsA1 ILE 95 HG13 0.01 0.27 0.16 -0.04 1.21 1.61 3nbsA1 ILE 95 HG23 -0.00 -0.02 -0.05 -0.04 0.93 0.82 3nbsA1 ILE 95 HD13 0.00 -0.03 -0.03 -0.04 0.88 0.79 3nbsA1 ALA 96 H 0.04 0.45 -0.22 -0.55 8.40 8.12 3nbsA1 ALA 96 HA 0.01 0.03 0.46 -0.75 4.34 4.08 3nbsA1 ALA 96 HB3 0.03 0.04 0.12 -0.04 1.41 1.57 3nbsA1 TYR 97 H 0.14 0.48 -0.19 -0.55 8.29 8.17 3nbsA1 TYR 97 HA -0.00 0.03 0.45 -0.75 4.56 4.28 3nbsA1 TYR 97 HB2 -0.00 -0.00 0.12 -0.04 3.06 3.13 3nbsA1 TYR 97 HB3 -0.01 0.14 0.17 -0.04 2.98 3.24 3nbsA1 TYR 97 HD2 -0.01 0.02 -0.02 -0.04 7.15 7.11 3nbsA1 TYR 97 HE2 -0.01 0.01 -0.01 -0.04 6.85 6.80 3nbsA1 LEU 98 H 0.03 0.50 -0.16 -0.55 8.37 8.19 3nbsA1 LEU 98 HA -0.24 -0.01 0.45 -0.75 4.35 3.79 3nbsA1 LEU 98 HB2 -0.02 0.06 0.21 -0.04 1.64 1.85 3nbsA1 LEU 98 HB3 -0.05 -0.03 0.01 -0.04 1.64 1.52 3nbsA1 LEU 98 HG 0.07 0.30 0.07 -0.04 1.64 2.04 3nbsA1 LEU 98 HD13 0.00 -0.03 -0.04 -0.04 0.93 0.83 3nbsA1 LEU 98 HD23 0.03 -0.02 0.00 -0.04 0.89 0.85 3nbsA1 LYS 99 H -0.05 0.79 -0.09 -0.55 8.42 8.52 3nbsA1 LYS 99 HA -0.06 -0.00 0.34 -0.75 4.32 3.85 3nbsA1 LYS 99 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 3nbsA1 LYS 99 HB3 -0.03 0.08 0.14 -0.04 1.79 1.94 3nbsA1 LYS 99 HG2 -0.03 0.01 -0.15 -0.04 1.46 1.25 3nbsA1 LYS 99 HG3 -0.03 -0.03 0.04 -0.04 1.46 1.40 3nbsA1 LYS 99 HD2 -0.01 -0.02 -0.01 -0.04 1.69 1.61 3nbsA1 LYS 99 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 3nbsA1 LYS 99 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.92 3nbsA1 LYS 99 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.92 3nbsA1 LYS 100 H -0.12 0.35 -0.38 -0.55 8.42 7.71 3nbsA1 LYS 100 HA -0.07 0.07 0.50 -0.75 4.32 4.07 3nbsA1 LYS 100 HB2 -0.04 -0.01 0.09 -0.04 1.87 1.86 3nbsA1 LYS 100 HB3 -0.12 0.08 0.20 -0.04 1.79 1.90 3nbsA1 LYS 100 HG2 -0.07 0.00 -0.31 -0.04 1.46 1.04 3nbsA1 LYS 100 HG3 -0.03 -0.03 -0.03 -0.04 1.46 1.33 3nbsA1 LYS 100 HD2 0.02 -0.02 -0.01 -0.04 1.69 1.64 3nbsA1 LYS 100 HD3 0.05 -0.00 -0.00 -0.04 1.68 1.69 3nbsA1 LYS 100 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.92 3nbsA1 LYS 100 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 3nbsA1 ALA 101 H -0.43 0.67 0.11 -0.55 8.40 8.20 3nbsA1 ALA 101 HA -0.15 0.03 0.49 -0.75 4.34 3.95 3nbsA1 ALA 101 HB3 -0.52 -0.01 0.10 -0.04 1.41 0.95 3nbsA1 THR 102 H -0.17 0.62 -0.07 -0.55 8.28 8.11 3nbsA1 THR 102 HA -0.07 0.07 0.56 -0.75 4.39 4.19 3nbsA1 THR 102 HB -0.05 -0.06 0.14 -0.04 4.32 4.31 3nbsA1 THR 102 HG23 -0.08 -0.02 0.06 -0.04 1.22 1.13 3nbsA1 ASN 103 H -0.08 0.21 -0.76 -0.55 8.53 7.35 3nbsA1 ASN 103 HA -0.04 0.15 0.90 -0.75 4.76 5.02 3nbsA1 ASN 103 HB2 -0.05 0.29 0.11 -0.04 2.88 3.19 3nbsA1 ASN 103 HB3 -0.03 -0.12 0.18 -0.04 2.79 2.78 3nbsA1 ASN 103 HD21 -0.03 -0.13 -0.01 -0.04 7.03 6.81 3nbsA1 ASN 103 HD22 -0.04 0.43 0.12 -0.04 7.74 8.21 3nbsA1 GLU 104 H -0.05 0.28 -0.20 -0.55 8.60 8.08 3nbsA1 GLU 104 HA -0.02 0.23 0.84 -0.75 4.29 4.58 3nbsA1 GLU 104 HB2 -0.02 -0.07 0.07 -0.04 2.09 2.03 3nbsA1 GLU 104 HB3 -0.03 0.09 -0.04 -0.04 1.99 1.96 3nbsA1 GLU 104 HG2 -0.07 0.10 0.24 -0.04 2.34 2.58 3nbsA1 GLU 104 HG3 -0.03 -0.03 0.11 -0.04 2.34 2.34