============================================================================= 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 -7.898 12.803 3.349 -99.200 -91.000 HIS 18 0.900 -3.373 10.416 -1.645 -99.200 -91.000 HIS 26 0.900 3.572 16.043 -3.702 -99.200 -91.000 HIS 33 0.900 -5.427 23.373 -1.715 -99.200 -91.000 PHE 36 1.000 -13.243 17.716 -6.056 -99.200 -91.000 PHE 46 1.000 3.126 11.157 -6.216 -99.200 -91.000 TYR 48 0.840 0.631 12.093 -10.025 -99.200 -91.000 TRP 59 1.040 -8.319 13.226 -10.566 -99.200 -91.000 TRP6 59 1.020 -9.356 11.101 -10.523 -99.200 -91.000 TYR 67 0.840 -8.901 6.764 -8.275 -99.200 -91.000 TYR 74 0.840 -11.954 6.589 -13.846 -99.200 -91.000 PHE 82 1.000 4.047 -5.209 -1.750 -99.200 -91.000 TYR 97 0.840 11.590 -7.713 14.849 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3nbsB1 GLY 1 HA2 0.01 -0.05 0.19 -0.51 4.01 3.64 3nbsB1 GLY 1 HA3 0.00 -0.02 0.09 -0.51 4.01 3.57 3nbsB1 ASP 2 H 0.01 0.15 0.04 -0.55 8.40 8.05 3nbsB1 ASP 2 HA -0.00 0.15 0.67 -0.75 4.63 4.69 3nbsB1 ASP 2 HB2 0.00 0.11 0.10 -0.04 2.71 2.89 3nbsB1 ASP 2 HB3 0.01 -0.02 0.22 -0.04 2.70 2.86 3nbsB1 VAL 3 H -0.01 0.36 0.19 -0.55 8.24 8.23 3nbsB1 VAL 3 HA -0.01 0.07 0.31 -0.75 4.13 3.75 3nbsB1 VAL 3 HB -0.02 -0.04 0.13 -0.04 2.12 2.16 3nbsB1 VAL 3 HG13 -0.03 0.01 -0.12 -0.04 0.97 0.79 3nbsB1 VAL 3 HG23 -0.03 0.06 0.07 -0.04 0.95 1.01 3nbsB1 GLU 4 H -0.00 0.13 -0.08 -0.55 8.60 8.10 3nbsB1 GLU 4 HA 0.00 0.09 0.42 -0.75 4.29 4.06 3nbsB1 GLU 4 HB2 0.00 0.05 0.10 -0.04 2.09 2.20 3nbsB1 GLU 4 HB3 0.00 -0.04 0.08 -0.04 1.99 1.99 3nbsB1 GLU 4 HG2 0.01 0.02 -0.32 -0.04 2.34 2.00 3nbsB1 GLU 4 HG3 0.01 0.01 -0.03 -0.04 2.34 2.29 3nbsB1 LYS 5 H 0.01 0.11 -0.25 -0.55 8.42 7.73 3nbsB1 LYS 5 HA 0.02 0.08 0.47 -0.75 4.32 4.13 3nbsB1 LYS 5 HB2 0.01 0.08 0.12 -0.04 1.87 2.05 3nbsB1 LYS 5 HB3 0.01 0.03 0.02 -0.04 1.79 1.81 3nbsB1 LYS 5 HG2 0.01 0.03 0.01 -0.04 1.46 1.47 3nbsB1 LYS 5 HG3 0.01 -0.07 0.04 -0.04 1.46 1.39 3nbsB1 LYS 5 HD2 0.01 -0.00 0.03 -0.04 1.69 1.68 3nbsB1 LYS 5 HD3 0.01 0.03 0.01 -0.04 1.68 1.70 3nbsB1 LYS 5 HE2 0.01 0.04 0.01 -0.04 2.99 3.00 3nbsB1 LYS 5 HE3 0.01 0.01 0.00 -0.04 2.99 2.97 3nbsB1 GLY 6 H 0.02 0.54 -0.08 -0.55 8.43 8.36 3nbsB1 GLY 6 HA2 0.05 0.03 0.40 -0.51 4.01 3.98 3nbsB1 GLY 6 HA3 0.03 0.06 0.27 -0.51 4.01 3.86 3nbsB1 LYS 7 H 0.03 0.52 -0.27 -0.55 8.42 8.14 3nbsB1 LYS 7 HA 0.07 -0.00 0.39 -0.75 4.32 4.02 3nbsB1 LYS 7 HB2 0.01 0.06 0.12 -0.04 1.87 2.02 3nbsB1 LYS 7 HB3 0.03 0.16 0.16 -0.04 1.79 2.10 3nbsB1 LYS 7 HG2 0.06 -0.03 -0.09 -0.04 1.46 1.36 3nbsB1 LYS 7 HG3 0.01 -0.04 0.03 -0.04 1.46 1.42 3nbsB1 LYS 7 HD2 0.02 0.02 -0.02 -0.04 1.69 1.67 3nbsB1 LYS 7 HD3 0.02 -0.01 -0.02 -0.04 1.68 1.63 3nbsB1 LYS 7 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.90 3nbsB1 LYS 7 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 3nbsB1 LYS 8 H 0.04 0.38 -0.12 -0.55 8.42 8.17 3nbsB1 LYS 8 HA 0.05 0.03 0.44 -0.75 4.32 4.09 3nbsB1 LYS 8 HB2 0.03 0.01 0.12 -0.04 1.87 1.98 3nbsB1 LYS 8 HB3 0.03 0.09 0.16 -0.04 1.79 2.03 3nbsB1 LYS 8 HG2 0.02 0.01 -0.20 -0.04 1.46 1.25 3nbsB1 LYS 8 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 3nbsB1 LYS 8 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 3nbsB1 LYS 8 HD3 0.01 -0.00 -0.00 -0.04 1.68 1.64 3nbsB1 LYS 8 HE2 0.01 0.01 -0.04 -0.04 2.99 2.93 3nbsB1 LYS 8 HE3 0.01 0.00 -0.01 -0.04 2.99 2.95 3nbsB1 ILE 9 H 0.05 0.53 -0.09 -0.55 8.25 8.19 3nbsB1 ILE 9 HA 0.02 0.03 0.38 -0.75 4.18 3.86 3nbsB1 ILE 9 HB 0.06 0.06 0.17 -0.04 1.89 2.14 3nbsB1 ILE 9 HG12 0.02 -0.02 0.03 -0.04 1.49 1.48 3nbsB1 ILE 9 HG13 0.03 0.16 0.09 -0.04 1.21 1.45 3nbsB1 ILE 9 HG23 0.03 -0.01 -0.15 -0.04 0.93 0.76 3nbsB1 ILE 9 HD13 0.02 -0.02 -0.05 -0.04 0.88 0.79 3nbsB1 PHE 10 H 0.19 0.72 -0.12 -0.55 8.34 8.57 3nbsB1 PHE 10 HA 0.01 -0.00 0.34 -0.75 4.62 4.21 3nbsB1 PHE 10 HB2 -0.00 0.05 0.11 -0.04 3.15 3.27 3nbsB1 PHE 10 HB3 0.00 0.13 0.19 -0.04 3.06 3.34 3nbsB1 PHE 10 HD2 -0.00 0.04 -0.09 -0.04 7.28 7.19 3nbsB1 PHE 10 HE2 -0.01 0.03 -0.10 -0.04 7.38 7.26 3nbsB1 PHE 10 HZ 0.05 0.04 -0.44 -0.04 7.32 6.93 3nbsB1 VAL 11 H 0.16 0.60 -0.07 -0.55 8.24 8.38 3nbsB1 VAL 11 HA -0.05 -0.07 0.46 -0.75 4.13 3.71 3nbsB1 VAL 11 HB 0.13 -0.02 0.14 -0.04 2.12 2.33 3nbsB1 VAL 11 HG13 0.05 0.03 0.15 -0.04 0.97 1.16 3nbsB1 VAL 11 HG23 0.03 -0.01 -0.03 -0.04 0.95 0.90 3nbsB1 GLN 12 H -0.02 0.53 -0.18 -0.55 8.47 8.25 3nbsB1 GLN 12 HA -0.03 0.10 0.69 -0.75 4.36 4.35 3nbsB1 GLN 12 HB2 -0.01 0.03 0.08 -0.04 2.15 2.21 3nbsB1 GLN 12 HB3 -0.01 -0.05 0.09 -0.04 2.02 2.01 3nbsB1 GLN 12 HG2 -0.00 -0.06 -0.03 -0.04 2.40 2.26 3nbsB1 GLN 12 HG3 0.01 0.40 0.11 -0.04 2.39 2.87 3nbsB1 GLN 12 HE21 0.00 -0.03 -0.01 -0.04 6.97 6.89 3nbsB1 GLN 12 HE22 0.00 -0.01 -0.01 -0.04 7.69 7.64 3nbsB1 LYS 13 H -0.10 0.55 0.04 -0.55 8.42 8.36 3nbsB1 LYS 13 HA -0.06 0.23 1.08 -0.75 4.32 4.82 3nbsB1 LYS 13 HB2 -0.05 0.04 0.03 -0.04 1.87 1.85 3nbsB1 LYS 13 HB3 -0.04 -0.04 0.08 -0.04 1.79 1.75 3nbsB1 LYS 13 HG2 -0.02 -0.05 -0.16 -0.04 1.46 1.18 3nbsB1 LYS 13 HG3 -0.02 -0.05 -0.02 -0.04 1.46 1.34 3nbsB1 LYS 13 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.64 3nbsB1 LYS 13 HD3 -0.02 0.11 -0.03 -0.04 1.68 1.69 3nbsB1 LYS 13 HE2 -0.01 -0.01 -0.01 -0.04 2.99 2.92 3nbsB1 LYS 13 HE3 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3nbsB1 CYS 14 H -0.34 0.67 0.23 -0.55 8.50 8.51 3nbsB1 CYS 14 HA -0.13 0.24 1.15 -0.75 4.58 5.09 3nbsB1 CYS 14 HB2 -1.42 0.00 0.04 -0.04 2.97 1.55 3nbsB1 CYS 14 HB3 -0.18 -0.04 -0.01 -0.04 2.97 2.69 3nbsB1 ALA 15 H -0.68 0.52 0.22 -0.55 8.40 7.91 3nbsB1 ALA 15 HA -0.21 0.31 0.45 -0.75 4.34 4.13 3nbsB1 ALA 15 HB3 -0.07 0.03 0.13 -0.04 1.41 1.45 3nbsB1 GLN 16 H -0.12 0.12 -0.49 -0.55 8.47 7.43 3nbsB1 GLN 16 HA -0.04 0.05 0.32 -0.75 4.36 3.94 3nbsB1 GLN 16 HB2 -0.03 -0.02 0.00 -0.04 2.15 2.06 3nbsB1 GLN 16 HB3 -0.04 0.01 0.04 -0.04 2.02 1.99 3nbsB1 GLN 16 HG2 -0.07 0.01 -0.16 -0.04 2.40 2.14 3nbsB1 GLN 16 HG3 -0.04 0.00 -0.09 -0.04 2.39 2.22 3nbsB1 GLN 16 HE21 -0.08 0.09 -0.60 -0.04 6.97 6.34 3nbsB1 GLN 16 HE22 -0.06 0.06 -0.21 -0.04 7.69 7.45 3nbsB1 CYS 17 H -0.10 0.50 -0.21 -0.55 8.50 8.15 3nbsB1 CYS 17 HA -0.09 0.04 1.01 -0.75 4.58 4.79 3nbsB1 CYS 17 HB2 -0.27 0.11 -0.01 -0.04 2.97 2.75 3nbsB1 CYS 17 HB3 -0.28 -0.11 0.05 -0.04 2.97 2.58 3nbsB1 HIS 18 H -0.01 0.35 0.03 -0.55 8.41 8.24 3nbsB1 HIS 18 HA 0.04 0.24 0.85 -0.75 4.63 5.01 3nbsB1 HIS 18 HB2 0.06 -0.05 -0.16 -0.04 3.26 3.07 3nbsB1 HIS 18 HB3 0.18 -0.01 -0.16 -0.04 3.20 3.16 3nbsB1 HIS 18 HD2 -0.04 0.01 -0.07 -0.04 6.97 6.82 3nbsB1 HIS 18 HE1 -0.11 -0.03 -0.03 -0.04 7.75 7.54 3nbsB1 THR 19 H 0.19 0.32 0.13 -0.55 8.28 8.37 3nbsB1 THR 19 HA 0.21 0.15 0.82 -0.75 4.39 4.82 3nbsB1 THR 19 HB 0.06 -0.13 0.10 -0.04 4.32 4.31 3nbsB1 THR 19 HG23 0.06 0.01 -0.12 -0.04 1.22 1.14 3nbsB1 VAL 20 H 0.05 0.13 0.14 -0.55 8.24 8.01 3nbsB1 VAL 20 HA 0.04 0.08 1.01 -0.75 4.13 4.50 3nbsB1 VAL 20 HB -0.12 -0.00 0.01 -0.04 2.12 1.96 3nbsB1 VAL 20 HG13 -0.35 0.02 -0.21 -0.04 0.97 0.38 3nbsB1 VAL 20 HG23 -0.24 0.01 -0.07 -0.04 0.95 0.62 3nbsB1 GLU 21 H 0.01 0.01 0.06 -0.55 8.60 8.14 3nbsB1 GLU 21 HA 0.01 0.06 0.43 -0.75 4.29 4.04 3nbsB1 GLU 21 HB2 -0.03 -0.02 0.01 -0.04 2.09 2.02 3nbsB1 GLU 21 HB3 -0.06 0.14 -0.00 -0.04 1.99 2.03 3nbsB1 GLU 21 HG2 -0.01 0.07 0.02 -0.04 2.34 2.38 3nbsB1 GLU 21 HG3 -0.02 0.02 0.03 -0.04 2.34 2.33 3nbsB1 LYS 22 H -0.30 0.10 0.16 -0.55 8.42 7.83 3nbsB1 LYS 22 HA -0.83 0.03 0.43 -0.75 4.32 3.20 3nbsB1 LYS 22 HB2 -1.02 -0.01 0.15 -0.04 1.87 0.95 3nbsB1 LYS 22 HB3 -0.31 0.01 0.11 -0.04 1.79 1.56 3nbsB1 LYS 22 HG2 -0.22 0.05 -0.10 -0.04 1.46 1.14 3nbsB1 LYS 22 HG3 -0.37 0.01 0.03 -0.04 1.46 1.09 3nbsB1 LYS 22 HD2 -0.10 0.00 -0.05 -0.04 1.69 1.50 3nbsB1 LYS 22 HD3 -0.05 0.03 -0.02 -0.04 1.68 1.59 3nbsB1 LYS 22 HE2 -0.09 -0.04 0.03 -0.04 2.99 2.85 3nbsB1 LYS 22 HE3 -0.01 0.01 0.00 -0.04 2.99 2.95 3nbsB1 GLY 23 H -0.14 0.15 0.18 -0.55 8.43 8.08 3nbsB1 GLY 23 HA2 -0.07 0.04 0.34 -0.51 4.01 3.81 3nbsB1 GLY 23 HA3 -0.08 0.06 0.52 -0.51 4.01 4.00 3nbsB1 GLY 24 H -0.08 0.25 -0.23 -0.55 8.43 7.82 3nbsB1 GLY 24 HA2 -0.04 -0.00 0.27 -0.51 4.01 3.73 3nbsB1 GLY 24 HA3 -0.03 -0.04 0.19 -0.51 4.01 3.63 3nbsB1 LYS 25 H -0.02 0.05 0.11 -0.55 8.42 8.01 3nbsB1 LYS 25 HA -0.13 0.21 0.83 -0.75 4.32 4.47 3nbsB1 LYS 25 HB2 -0.00 -0.06 0.00 -0.04 1.87 1.78 3nbsB1 LYS 25 HB3 0.00 0.13 0.05 -0.04 1.79 1.93 3nbsB1 LYS 25 HG2 -0.02 0.04 -0.01 -0.04 1.46 1.42 3nbsB1 LYS 25 HG3 -0.03 -0.02 -0.10 -0.04 1.46 1.27 3nbsB1 LYS 25 HD2 -0.01 -0.01 -0.01 -0.04 1.69 1.62 3nbsB1 LYS 25 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3nbsB1 LYS 25 HE2 0.01 -0.04 -0.01 -0.04 2.99 2.91 3nbsB1 LYS 25 HE3 0.01 0.09 -0.01 -0.04 2.99 3.04 3nbsB1 HIS 26 H -0.03 0.15 0.16 -0.55 8.41 8.14 3nbsB1 HIS 26 HA 0.03 0.02 0.74 -0.75 4.63 4.66 3nbsB1 HIS 26 HB2 0.11 -0.01 0.11 -0.04 3.26 3.43 3nbsB1 HIS 26 HB3 0.22 0.14 -0.05 -0.04 3.20 3.46 3nbsB1 HIS 26 HD2 0.10 0.03 -0.06 -0.04 6.97 7.00 3nbsB1 HIS 26 HE1 0.07 0.02 -0.09 -0.04 7.75 7.70 3nbsB1 LYS 27 H 0.08 0.74 0.18 -0.55 8.42 8.87 3nbsB1 LYS 27 HA 0.06 0.12 0.77 -0.75 4.32 4.51 3nbsB1 LYS 27 HB2 -0.03 0.30 0.06 -0.04 1.87 2.17 3nbsB1 LYS 27 HB3 -0.00 -0.10 0.24 -0.04 1.79 1.89 3nbsB1 LYS 27 HG2 0.02 -0.02 -0.12 -0.04 1.46 1.30 3nbsB1 LYS 27 HG3 0.04 -0.03 -0.41 -0.04 1.46 1.02 3nbsB1 LYS 27 HD2 0.03 -0.07 -0.60 -0.04 1.69 1.01 3nbsB1 LYS 27 HD3 -0.01 0.18 -0.34 -0.04 1.68 1.47 3nbsB1 LYS 27 HE2 0.04 -0.12 -0.17 -0.04 2.99 2.70 3nbsB1 LYS 27 HE3 0.03 0.16 -0.11 -0.04 2.99 3.03 3nbsB1 THR 28 H -0.02 0.17 0.27 -0.55 8.28 8.14 3nbsB1 THR 28 HA 0.04 0.05 0.52 -0.75 4.39 4.25 3nbsB1 THR 28 HB -0.06 -0.02 0.17 -0.04 4.32 4.37 3nbsB1 THR 28 HG23 0.00 -0.01 0.01 -0.04 1.22 1.19 3nbsB1 GLY 29 H -0.15 0.33 0.06 -0.55 8.43 8.12 3nbsB1 GLY 29 HA2 -0.20 0.16 0.82 -0.51 4.01 4.29 3nbsB1 GLY 29 HA3 -0.61 -0.02 0.22 -0.51 4.01 3.08 3nbsB1 PRO 30 HA -0.01 0.04 0.60 -0.51 4.44 4.57 3nbsB1 PRO 30 HB2 -0.22 0.14 -0.03 -0.04 2.28 2.13 3nbsB1 PRO 30 HB3 -1.75 -0.00 -0.00 -0.04 2.02 0.22 3nbsB1 PRO 30 HG2 -0.14 0.04 -0.04 -0.04 2.03 1.85 3nbsB1 PRO 30 HG3 -0.56 -0.03 -0.00 -0.04 2.03 1.40 3nbsB1 PRO 30 HD2 -0.24 0.06 0.16 -0.04 3.68 3.61 3nbsB1 PRO 30 HD3 -2.00 0.15 0.10 -0.04 3.65 1.86 3nbsB1 ASN 31 H 0.57 0.09 0.04 -0.55 8.53 8.68 3nbsB1 ASN 31 HA 0.12 0.12 0.54 -0.75 4.76 4.79 3nbsB1 ASN 31 HB2 -0.05 0.10 -0.33 -0.04 2.88 2.56 3nbsB1 ASN 31 HB3 -0.04 0.01 -0.06 -0.04 2.79 2.66 3nbsB1 ASN 31 HD21 0.05 0.20 -0.33 -0.04 7.03 6.91 3nbsB1 ASN 31 HD22 0.03 -0.07 -0.26 -0.04 7.74 7.40 3nbsB1 LEU 32 H 0.08 0.48 0.33 -0.55 8.37 8.72 3nbsB1 LEU 32 HA 0.02 0.26 0.81 -0.75 4.35 4.68 3nbsB1 LEU 32 HB2 -0.04 -0.07 0.01 -0.04 1.64 1.50 3nbsB1 LEU 32 HB3 -0.12 -0.08 0.10 -0.04 1.64 1.50 3nbsB1 LEU 32 HG -0.00 0.11 -0.06 -0.04 1.64 1.64 3nbsB1 LEU 32 HD13 -0.31 -0.03 -0.11 -0.04 0.93 0.44 3nbsB1 LEU 32 HD23 -0.26 0.02 -0.18 -0.04 0.89 0.42 3nbsB1 HIS 33 H 0.14 0.08 -0.21 -0.55 8.41 7.88 3nbsB1 HIS 33 HA 0.00 0.01 0.43 -0.75 4.63 4.32 3nbsB1 HIS 33 HB2 -0.01 0.13 -0.26 -0.04 3.26 3.08 3nbsB1 HIS 33 HB3 0.01 -0.00 -0.05 -0.04 3.20 3.12 3nbsB1 HIS 33 HD2 0.01 0.05 -0.13 -0.04 6.97 6.86 3nbsB1 HIS 33 HE1 -0.03 -0.00 0.05 -0.04 7.75 7.73 3nbsB1 GLY 34 H -0.46 0.07 0.18 -0.55 8.43 7.68 3nbsB1 GLY 34 HA2 -0.11 -0.01 0.30 -0.51 4.01 3.68 3nbsB1 GLY 34 HA3 -0.00 0.12 0.42 -0.51 4.01 4.05 3nbsB1 LEU 35 H 0.02 0.22 -0.19 -0.55 8.37 7.87 3nbsB1 LEU 35 HA 0.06 0.10 0.24 -0.75 4.35 4.00 3nbsB1 LEU 35 HB2 -0.07 0.23 0.09 -0.04 1.64 1.85 3nbsB1 LEU 35 HB3 0.06 -0.15 0.09 -0.04 1.64 1.60 3nbsB1 LEU 35 HG -0.32 -0.07 -0.32 -0.04 1.64 0.89 3nbsB1 LEU 35 HD13 -0.51 0.01 -0.04 -0.04 0.93 0.36 3nbsB1 LEU 35 HD23 -0.52 -0.02 -0.07 -0.04 0.89 0.24 3nbsB1 PHE 36 H 0.48 -0.04 -0.13 -0.55 8.34 8.10 3nbsB1 PHE 36 HA 0.09 0.10 0.32 -0.75 4.62 4.38 3nbsB1 PHE 36 HB2 -0.03 -0.01 0.03 -0.04 3.15 3.10 3nbsB1 PHE 36 HB3 0.01 0.01 -0.01 -0.04 3.06 3.03 3nbsB1 PHE 36 HD2 -0.03 -0.04 0.03 -0.04 7.28 7.20 3nbsB1 PHE 36 HE2 -0.05 -0.03 -0.05 -0.04 7.38 7.21 3nbsB1 PHE 36 HZ -0.05 0.03 -0.08 -0.04 7.32 7.17 3nbsB1 GLY 37 H 0.12 0.57 0.31 -0.55 8.43 8.88 3nbsB1 GLY 37 HA2 0.06 -0.06 0.33 -0.51 4.01 3.83 3nbsB1 GLY 37 HA3 0.08 0.03 0.47 -0.51 4.01 4.07 3nbsB1 ARG 38 H 0.09 0.29 -0.05 -0.55 8.46 8.23 3nbsB1 ARG 38 HA 0.02 0.06 0.82 -0.75 4.34 4.49 3nbsB1 ARG 38 HB2 0.06 0.05 -0.22 -0.04 1.90 1.76 3nbsB1 ARG 38 HB3 0.10 0.16 0.00 -0.04 1.80 2.02 3nbsB1 ARG 38 HG2 0.05 0.14 -0.09 -0.04 1.67 1.73 3nbsB1 ARG 38 HG3 0.04 -0.09 0.05 -0.04 1.67 1.63 3nbsB1 ARG 38 HD2 0.07 -0.02 -0.07 -0.04 3.22 3.16 3nbsB1 ARG 38 HD3 0.07 0.01 -0.05 -0.04 3.22 3.20 3nbsB1 LYS 39 H -0.03 0.10 0.11 -0.55 8.42 8.04 3nbsB1 LYS 39 HA -0.21 0.17 0.51 -0.75 4.32 4.03 3nbsB1 LYS 39 HB2 -0.08 0.07 -0.03 -0.04 1.87 1.78 3nbsB1 LYS 39 HB3 -0.14 0.09 0.04 -0.04 1.79 1.74 3nbsB1 LYS 39 HG2 -0.08 -0.03 -0.02 -0.04 1.46 1.29 3nbsB1 LYS 39 HG3 -0.04 -0.07 0.11 -0.04 1.46 1.41 3nbsB1 LYS 39 HD2 -0.04 -0.06 0.02 -0.04 1.69 1.57 3nbsB1 LYS 39 HD3 -0.05 0.01 0.02 -0.04 1.68 1.62 3nbsB1 LYS 39 HE2 -0.09 0.04 0.07 -0.04 2.99 2.97 3nbsB1 LYS 39 HE3 -0.08 0.04 0.03 -0.04 2.99 2.94 3nbsB1 THR 40 H -0.33 0.24 0.09 -0.55 8.28 7.73 3nbsB1 THR 40 HA 0.09 0.02 0.45 -0.75 4.39 4.20 3nbsB1 THR 40 HB -0.06 0.02 0.11 -0.04 4.32 4.35 3nbsB1 THR 40 HG23 -0.84 0.02 -0.04 -0.04 1.22 0.32 3nbsB1 GLY 41 H -0.21 0.04 0.13 -0.55 8.43 7.84 3nbsB1 GLY 41 HA2 -2.16 -0.07 0.29 -0.51 4.01 1.56 3nbsB1 GLY 41 HA3 -0.68 0.09 0.32 -0.51 4.01 3.23 3nbsB1 GLN 42 H 0.00 0.07 -0.13 -0.55 8.47 7.87 3nbsB1 GLN 42 HA 0.07 0.24 0.86 -0.75 4.36 4.78 3nbsB1 GLN 42 HB2 0.07 0.06 -0.08 -0.04 2.15 2.16 3nbsB1 GLN 42 HB3 0.07 -0.06 0.07 -0.04 2.02 2.05 3nbsB1 GLN 42 HG2 -0.02 0.22 -0.54 -0.04 2.40 2.02 3nbsB1 GLN 42 HG3 0.01 -0.14 -0.09 -0.04 2.39 2.13 3nbsB1 GLN 42 HE21 0.01 -0.03 -0.01 -0.04 6.97 6.89 3nbsB1 GLN 42 HE22 0.02 -0.06 -0.01 -0.04 7.69 7.59 3nbsB1 ALA 43 H 0.40 -0.04 -0.11 -0.55 8.40 8.10 3nbsB1 ALA 43 HA 0.21 0.16 0.44 -0.75 4.34 4.40 3nbsB1 ALA 43 HB3 0.28 0.00 0.02 -0.04 1.41 1.67 3nbsB1 PRO 44 HA 0.15 0.00 0.44 -0.51 4.44 4.52 3nbsB1 PRO 44 HB2 0.14 -0.01 0.11 -0.04 2.28 2.47 3nbsB1 PRO 44 HB3 0.11 -0.00 0.08 -0.04 2.02 2.16 3nbsB1 PRO 44 HG2 0.10 -0.02 0.09 -0.04 2.03 2.16 3nbsB1 PRO 44 HG3 0.11 0.09 0.10 -0.04 2.03 2.29 3nbsB1 PRO 44 HD2 0.17 0.03 0.19 -0.04 3.68 4.03 3nbsB1 PRO 44 HD3 0.15 0.32 0.33 -0.04 3.65 4.41 3nbsB1 GLY 45 H 0.12 0.13 0.16 -0.55 8.43 8.30 3nbsB1 GLY 45 HA2 0.07 -0.02 0.31 -0.51 4.01 3.86 3nbsB1 GLY 45 HA3 0.17 0.08 0.44 -0.51 4.01 4.19 3nbsB1 PHE 46 H 0.09 0.41 -0.21 -0.55 8.34 8.08 3nbsB1 PHE 46 HA -0.35 0.19 0.94 -0.75 4.62 4.64 3nbsB1 PHE 46 HB2 -1.17 -0.01 -0.15 -0.04 3.15 1.78 3nbsB1 PHE 46 HB3 -0.54 0.03 -0.04 -0.04 3.06 2.48 3nbsB1 PHE 46 HD2 -1.33 -0.04 -0.28 -0.04 7.28 5.59 3nbsB1 PHE 46 HE2 -0.32 0.03 -0.26 -0.04 7.38 6.79 3nbsB1 PHE 46 HZ -0.16 0.08 0.04 -0.04 7.32 7.24 3nbsB1 THR 47 H -0.98 0.20 0.07 -0.55 8.28 7.01 3nbsB1 THR 47 HA -0.16 0.13 0.82 -0.75 4.39 4.42 3nbsB1 THR 47 HB -0.38 -0.01 0.18 -0.04 4.32 4.06 3nbsB1 THR 47 HG23 -0.12 0.00 -0.08 -0.04 1.22 0.98 3nbsB1 TYR 48 H 0.22 0.21 0.11 -0.55 8.29 8.28 3nbsB1 TYR 48 HA 0.21 0.12 0.57 -0.75 4.56 4.70 3nbsB1 TYR 48 HB2 0.10 0.06 -0.02 -0.04 3.06 3.16 3nbsB1 TYR 48 HB3 0.15 -0.13 0.09 -0.04 2.98 3.05 3nbsB1 TYR 48 HD2 0.20 0.05 0.02 -0.04 7.15 7.37 3nbsB1 TYR 48 HE2 0.09 0.10 -0.09 -0.04 6.85 6.90 3nbsB1 THR 49 H 0.25 0.07 0.18 -0.55 8.28 8.23 3nbsB1 THR 49 HA 0.06 0.21 0.63 -0.75 4.39 4.53 3nbsB1 THR 49 HB 0.05 0.01 0.11 -0.04 4.32 4.46 3nbsB1 THR 49 HG23 0.07 0.06 0.09 -0.04 1.22 1.40 3nbsB1 ASP 50 H 0.03 0.21 0.13 -0.55 8.40 8.23 3nbsB1 ASP 50 HA 0.03 0.12 0.31 -0.75 4.63 4.33 3nbsB1 ASP 50 HB2 0.01 -0.01 0.08 -0.04 2.71 2.75 3nbsB1 ASP 50 HB3 0.00 0.07 0.02 -0.04 2.70 2.75 3nbsB1 ALA 51 H 0.04 0.04 -0.36 -0.55 8.40 7.57 3nbsB1 ALA 51 HA 0.00 0.14 0.30 -0.75 4.34 4.03 3nbsB1 ALA 51 HB3 0.04 0.04 -0.09 -0.04 1.41 1.35 3nbsB1 ASN 52 H 0.09 0.03 -0.17 -0.55 8.53 7.94 3nbsB1 ASN 52 HA 0.05 0.08 0.39 -0.75 4.76 4.53 3nbsB1 ASN 52 HB2 0.20 -0.03 0.11 -0.04 2.88 3.12 3nbsB1 ASN 52 HB3 0.23 -0.02 0.10 -0.04 2.79 3.06 3nbsB1 ASN 52 HD21 0.32 -0.00 0.02 -0.04 7.03 7.32 3nbsB1 ASN 52 HD22 0.42 0.01 0.04 -0.04 7.74 8.17 3nbsB1 LYS 53 H 0.03 0.51 -0.37 -0.55 8.42 8.04 3nbsB1 LYS 53 HA -0.14 0.07 0.34 -0.75 4.32 3.83 3nbsB1 LYS 53 HB2 0.07 -0.04 -0.13 -0.04 1.87 1.73 3nbsB1 LYS 53 HB3 0.01 0.00 0.04 -0.04 1.79 1.80 3nbsB1 LYS 53 HG2 -0.01 0.01 -0.12 -0.04 1.46 1.29 3nbsB1 LYS 53 HG3 -0.00 0.07 0.06 -0.04 1.46 1.56 3nbsB1 LYS 53 HD2 0.07 -0.02 -0.09 -0.04 1.69 1.62 3nbsB1 LYS 53 HD3 0.03 -0.06 -0.08 -0.04 1.68 1.53 3nbsB1 LYS 53 HE2 0.01 -0.01 -0.03 -0.04 2.99 2.93 3nbsB1 LYS 53 HE3 0.04 0.05 0.00 -0.04 2.99 3.04 3nbsB1 ASN 54 H -0.04 0.48 -0.26 -0.55 8.53 8.16 3nbsB1 ASN 54 HA -0.07 0.20 0.96 -0.75 4.76 5.10 3nbsB1 ASN 54 HB2 -0.04 0.05 0.04 -0.04 2.88 2.89 3nbsB1 ASN 54 HB3 -0.05 -0.06 0.13 -0.04 2.79 2.78 3nbsB1 ASN 54 HD21 -0.01 -0.11 -0.02 -0.04 7.03 6.85 3nbsB1 ASN 54 HD22 -0.02 -0.01 -0.06 -0.04 7.74 7.61 3nbsB1 LYS 55 H -0.10 0.27 -0.23 -0.55 8.42 7.81 3nbsB1 LYS 55 HA -0.14 0.08 0.45 -0.75 4.32 3.96 3nbsB1 LYS 55 HB2 -0.12 0.10 0.14 -0.04 1.87 1.94 3nbsB1 LYS 55 HB3 -0.21 -0.04 0.09 -0.04 1.79 1.59 3nbsB1 LYS 55 HG2 -0.31 -0.02 -0.01 -0.04 1.46 1.07 3nbsB1 LYS 55 HG3 -0.33 -0.24 -0.06 -0.04 1.46 0.79 3nbsB1 LYS 55 HD2 -0.25 0.00 0.19 -0.04 1.69 1.58 3nbsB1 LYS 55 HD3 -0.27 0.07 0.13 -0.04 1.68 1.57 3nbsB1 LYS 55 HE2 -1.33 -0.03 0.04 -0.04 2.99 1.63 3nbsB1 LYS 55 HE3 -0.54 -0.15 0.07 -0.04 2.99 2.33 3nbsB1 GLY 56 H -0.16 0.15 -0.34 -0.55 8.43 7.54 3nbsB1 GLY 56 HA2 -0.13 0.03 0.29 -0.51 4.01 3.69 3nbsB1 GLY 56 HA3 -0.12 0.10 0.27 -0.51 4.01 3.75 3nbsB1 ILE 57 H -0.27 0.15 -0.64 -0.55 8.25 6.95 3nbsB1 ILE 57 HA -0.18 0.08 0.41 -0.75 4.18 3.74 3nbsB1 ILE 57 HB -0.20 -0.07 0.06 -0.04 1.89 1.63 3nbsB1 ILE 57 HG12 -0.27 0.07 -0.06 -0.04 1.49 1.18 3nbsB1 ILE 57 HG13 -0.47 -0.07 -0.11 -0.04 1.21 0.52 3nbsB1 ILE 57 HG23 -0.15 0.07 0.05 -0.04 0.93 0.85 3nbsB1 ILE 57 HD13 -1.22 -0.02 -0.52 -0.04 0.88 -0.92 3nbsB1 THR 58 H -0.19 0.12 0.11 -0.55 8.28 7.77 3nbsB1 THR 58 HA -0.25 0.23 0.71 -0.75 4.39 4.32 3nbsB1 THR 58 HB -0.07 -0.08 0.03 -0.04 4.32 4.15 3nbsB1 THR 58 HG23 -0.02 0.03 -0.33 -0.04 1.22 0.86 3nbsB1 TRP 59 H -0.15 0.65 0.12 -0.55 7.97 8.04 3nbsB1 TRP 59 HA -0.18 -0.03 0.44 -0.75 4.62 4.09 3nbsB1 TRP 59 HB2 -0.20 0.38 0.12 -0.04 3.23 3.49 3nbsB1 TRP 59 HB3 -0.40 -0.12 -0.14 -0.04 3.23 2.53 3nbsB1 TRP 59 HD1 -0.14 0.22 -0.10 -0.04 7.22 7.17 3nbsB1 TRP 59 HE1 -0.19 -0.11 -0.00 -0.04 10.20 9.86 3nbsB1 TRP 59 HE3 -0.23 -0.14 -0.15 -0.04 7.59 7.04 3nbsB1 TRP 59 HZ2 -0.43 0.00 -0.05 -0.04 7.44 6.92 3nbsB1 TRP 59 HZ3 -0.21 0.14 -0.30 -0.04 7.13 6.71 3nbsB1 TRP 59 HH2 -0.77 0.03 -0.08 -0.04 7.19 6.33 3nbsB1 LYS 60 H 0.11 0.30 0.27 -0.55 8.42 8.54 3nbsB1 LYS 60 HA -0.05 0.09 0.43 -0.75 4.32 4.03 3nbsB1 LYS 60 HB2 0.10 -0.07 0.14 -0.04 1.87 2.01 3nbsB1 LYS 60 HB3 0.08 0.19 0.08 -0.04 1.79 2.10 3nbsB1 LYS 60 HG2 0.01 0.25 -0.17 -0.04 1.46 1.51 3nbsB1 LYS 60 HG3 0.03 -0.29 -0.08 -0.04 1.46 1.08 3nbsB1 LYS 60 HD2 0.03 -0.02 -0.02 -0.04 1.69 1.65 3nbsB1 LYS 60 HD3 0.02 0.07 -0.10 -0.04 1.68 1.63 3nbsB1 LYS 60 HE2 -0.03 0.13 0.01 -0.04 2.99 3.07 3nbsB1 LYS 60 HE3 0.00 -0.08 0.00 -0.04 2.99 2.88 3nbsB1 GLU 61 H 0.22 0.23 0.13 -0.55 8.60 8.63 3nbsB1 GLU 61 HA 0.11 0.08 0.33 -0.75 4.29 4.05 3nbsB1 GLU 61 HB2 0.09 -0.02 0.13 -0.04 2.09 2.25 3nbsB1 GLU 61 HB3 0.08 0.08 0.02 -0.04 1.99 2.13 3nbsB1 GLU 61 HG2 0.11 0.08 0.04 -0.04 2.34 2.53 3nbsB1 GLU 61 HG3 0.30 -0.01 0.07 -0.04 2.34 2.66 3nbsB1 GLU 62 H 0.05 0.08 -0.20 -0.55 8.60 7.99 3nbsB1 GLU 62 HA 0.02 0.11 0.39 -0.75 4.29 4.06 3nbsB1 GLU 62 HB2 0.02 -0.06 0.11 -0.04 2.09 2.11 3nbsB1 GLU 62 HB3 0.01 0.09 -0.01 -0.04 1.99 2.04 3nbsB1 GLU 62 HG2 0.02 0.07 0.02 -0.04 2.34 2.41 3nbsB1 GLU 62 HG3 0.02 0.04 0.03 -0.04 2.34 2.39 3nbsB1 THR 63 H 0.02 0.11 -0.03 -0.55 8.28 7.83 3nbsB1 THR 63 HA -0.11 0.09 0.43 -0.75 4.39 4.04 3nbsB1 THR 63 HB -0.11 0.02 -0.02 -0.04 4.32 4.16 3nbsB1 THR 63 HG23 -0.03 0.00 0.05 -0.04 1.22 1.20 3nbsB1 LEU 64 H 0.09 0.62 -0.19 -0.55 8.37 8.34 3nbsB1 LEU 64 HA 0.14 0.05 0.47 -0.75 4.35 4.26 3nbsB1 LEU 64 HB2 -0.04 0.06 -0.05 -0.04 1.64 1.57 3nbsB1 LEU 64 HB3 -0.07 0.01 -0.09 -0.04 1.64 1.45 3nbsB1 LEU 64 HG -0.07 -0.12 -0.07 -0.04 1.64 1.34 3nbsB1 LEU 64 HD13 -0.64 -0.02 -0.21 -0.04 0.93 0.02 3nbsB1 LEU 64 HD23 -0.73 0.02 -0.05 -0.04 0.89 0.08 3nbsB1 MET 65 H 0.02 0.56 -0.13 -0.55 8.47 8.38 3nbsB1 MET 65 HA 0.01 0.01 0.41 -0.75 4.52 4.20 3nbsB1 MET 65 HB2 0.00 0.18 0.24 -0.04 2.15 2.53 3nbsB1 MET 65 HB3 0.00 -0.04 0.00 -0.04 2.03 1.95 3nbsB1 MET 65 HG2 0.03 0.12 0.10 -0.04 2.63 2.84 3nbsB1 MET 65 HG3 0.02 -0.08 -0.01 -0.04 2.56 2.45 3nbsB1 MET 65 HE3 0.01 -0.00 -0.01 -0.04 2.10 2.06 3nbsB1 GLU 66 H -0.08 0.31 -0.19 -0.55 8.60 8.10 3nbsB1 GLU 66 HA -0.04 0.07 0.44 -0.75 4.29 4.00 3nbsB1 GLU 66 HB2 -0.10 0.00 0.09 -0.04 2.09 2.04 3nbsB1 GLU 66 HB3 -0.46 0.05 0.08 -0.04 1.99 1.63 3nbsB1 GLU 66 HG2 0.02 0.02 -0.11 -0.04 2.34 2.23 3nbsB1 GLU 66 HG3 0.01 -0.02 0.01 -0.04 2.34 2.29 3nbsB1 TYR 67 H -0.13 0.49 -0.09 -0.55 8.29 8.02 3nbsB1 TYR 67 HA 0.01 0.05 0.33 -0.75 4.56 4.19 3nbsB1 TYR 67 HB2 0.16 0.03 0.08 -0.04 3.06 3.29 3nbsB1 TYR 67 HB3 0.08 -0.00 0.18 -0.04 2.98 3.19 3nbsB1 TYR 67 HD2 0.20 0.02 -0.08 -0.04 7.15 7.25 3nbsB1 TYR 67 HE2 0.05 0.01 -0.06 -0.04 6.85 6.81 3nbsB1 LEU 68 H 0.08 0.57 -0.14 -0.55 8.37 8.34 3nbsB1 LEU 68 HA -0.22 0.00 0.30 -0.75 4.35 3.68 3nbsB1 LEU 68 HB2 0.00 0.14 0.07 -0.04 1.64 1.81 3nbsB1 LEU 68 HB3 -0.02 -0.05 -0.02 -0.04 1.64 1.51 3nbsB1 LEU 68 HG 0.09 0.02 0.06 -0.04 1.64 1.77 3nbsB1 LEU 68 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 3nbsB1 LEU 68 HD23 -0.00 -0.01 -0.03 -0.04 0.89 0.80 3nbsB1 GLU 69 H -0.05 0.31 -0.54 -0.55 8.60 7.77 3nbsB1 GLU 69 HA -0.03 0.03 0.50 -0.75 4.29 4.02 3nbsB1 GLU 69 HB2 -0.02 0.03 0.10 -0.04 2.09 2.16 3nbsB1 GLU 69 HB3 -0.02 0.11 0.05 -0.04 1.99 2.09 3nbsB1 GLU 69 HG2 -0.01 -0.01 -0.05 -0.04 2.34 2.23 3nbsB1 GLU 69 HG3 -0.01 -0.04 0.11 -0.04 2.34 2.36 3nbsB1 ASN 70 H -0.10 0.44 -0.42 -0.55 8.53 7.91 3nbsB1 ASN 70 HA -0.07 0.07 0.40 -0.75 4.76 4.41 3nbsB1 ASN 70 HB2 -0.01 0.20 -0.09 -0.04 2.88 2.94 3nbsB1 ASN 70 HB3 0.01 -0.02 0.06 -0.04 2.79 2.80 3nbsB1 ASN 70 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.97 3nbsB1 ASN 70 HD22 0.01 0.06 0.01 -0.04 7.74 7.78 3nbsB1 PRO 71 HA -0.53 0.07 0.44 -0.51 4.44 3.91 3nbsB1 PRO 71 HB2 -0.09 -0.04 0.09 -0.04 2.28 2.20 3nbsB1 PRO 71 HB3 -0.22 0.01 0.02 -0.04 2.02 1.78 3nbsB1 PRO 71 HG2 -0.19 0.03 0.03 -0.04 2.03 1.87 3nbsB1 PRO 71 HG3 -0.72 0.04 -0.02 -0.04 2.03 1.30 3nbsB1 PRO 71 HD2 -0.12 0.06 0.13 -0.04 3.68 3.70 3nbsB1 PRO 71 HD3 -0.22 0.27 -0.03 -0.04 3.65 3.64 3nbsB1 LYS 72 H -0.02 0.13 -0.09 -0.55 8.42 7.88 3nbsB1 LYS 72 HA 0.06 0.17 0.32 -0.75 4.32 4.11 3nbsB1 LYS 72 HB2 0.01 0.00 0.10 -0.04 1.87 1.95 3nbsB1 LYS 72 HB3 0.01 -0.01 -0.03 -0.04 1.79 1.72 3nbsB1 LYS 72 HG2 0.02 -0.03 -0.04 -0.04 1.46 1.36 3nbsB1 LYS 72 HG3 0.02 0.08 0.08 -0.04 1.46 1.61 3nbsB1 LYS 72 HD2 0.01 -0.02 -0.00 -0.04 1.69 1.63 3nbsB1 LYS 72 HD3 0.01 0.01 0.02 -0.04 1.68 1.68 3nbsB1 LYS 72 HE2 0.01 -0.00 -0.01 -0.04 2.99 2.94 3nbsB1 LYS 72 HE3 0.01 -0.00 -0.03 -0.04 2.99 2.92 3nbsB1 LYS 73 H 0.03 0.11 -0.40 -0.55 8.42 7.61 3nbsB1 LYS 73 HA 0.04 0.04 0.40 -0.75 4.32 4.05 3nbsB1 LYS 73 HB2 0.03 -0.08 0.04 -0.04 1.87 1.82 3nbsB1 LYS 73 HB3 0.06 0.18 0.08 -0.04 1.79 2.07 3nbsB1 LYS 73 HG2 0.08 0.03 -0.20 -0.04 1.46 1.33 3nbsB1 LYS 73 HG3 0.04 -0.04 0.01 -0.04 1.46 1.43 3nbsB1 LYS 73 HD2 0.03 -0.03 -0.02 -0.04 1.69 1.63 3nbsB1 LYS 73 HD3 0.05 0.05 -0.05 -0.04 1.68 1.68 3nbsB1 LYS 73 HE2 0.03 -0.02 -0.03 -0.04 2.99 2.94 3nbsB1 LYS 73 HE3 0.05 0.00 -0.05 -0.04 2.99 2.96 3nbsB1 TYR 74 H 0.20 0.43 -0.05 -0.55 8.29 8.32 3nbsB1 TYR 74 HA 0.07 0.04 0.52 -0.75 4.56 4.43 3nbsB1 TYR 74 HB2 0.13 0.06 -0.04 -0.04 3.06 3.17 3nbsB1 TYR 74 HB3 0.33 0.03 0.05 -0.04 2.98 3.35 3nbsB1 TYR 74 HD2 0.26 0.01 -0.07 -0.04 7.15 7.31 3nbsB1 TYR 74 HE2 -0.18 -0.05 -0.03 -0.04 6.85 6.56 3nbsB1 ILE 75 H 0.19 0.61 -0.21 -0.55 8.25 8.30 3nbsB1 ILE 75 HA -0.04 0.24 0.87 -0.75 4.18 4.50 3nbsB1 ILE 75 HB 0.29 -0.03 0.09 -0.04 1.89 2.19 3nbsB1 ILE 75 HG12 -0.04 0.14 -0.12 -0.04 1.49 1.44 3nbsB1 ILE 75 HG13 0.51 -0.06 -0.35 -0.04 1.21 1.28 3nbsB1 ILE 75 HG23 0.07 -0.03 -0.26 -0.04 0.93 0.67 3nbsB1 ILE 75 HD13 0.24 -0.03 -0.04 -0.04 0.88 1.01 3nbsB1 PRO 76 HA 0.03 0.09 0.52 -0.51 4.44 4.57 3nbsB1 PRO 76 HB2 -0.01 -0.04 0.10 -0.04 2.28 2.29 3nbsB1 PRO 76 HB3 0.00 -0.03 0.08 -0.04 2.02 2.04 3nbsB1 PRO 76 HG2 -0.02 -0.02 0.05 -0.04 2.03 2.00 3nbsB1 PRO 76 HG3 0.01 0.13 0.06 -0.04 2.03 2.19 3nbsB1 PRO 76 HD2 -0.05 0.05 0.07 -0.04 3.68 3.71 3nbsB1 PRO 76 HD3 -0.03 0.26 -0.55 -0.04 3.65 3.29 3nbsB1 GLY 77 H 0.03 0.18 0.21 -0.55 8.43 8.29 3nbsB1 GLY 77 HA2 0.02 -0.02 0.32 -0.51 4.01 3.82 3nbsB1 GLY 77 HA3 0.02 0.13 0.82 -0.51 4.01 4.47 3nbsB1 THR 78 H 0.08 0.67 -0.07 -0.55 8.28 8.41 3nbsB1 THR 78 HA 0.10 -0.05 0.55 -0.75 4.39 4.24 3nbsB1 THR 78 HB 0.18 0.00 0.03 -0.04 4.32 4.49 3nbsB1 THR 78 HG23 0.17 0.06 -0.12 -0.04 1.22 1.28 3nbsB1 LYS 79 H 0.07 0.30 0.29 -0.55 8.42 8.52 3nbsB1 LYS 79 HA 0.02 0.07 0.43 -0.75 4.32 4.08 3nbsB1 LYS 79 HB2 -0.05 -0.06 0.11 -0.04 1.87 1.84 3nbsB1 LYS 79 HB3 -0.00 0.14 -0.24 -0.04 1.79 1.64 3nbsB1 LYS 79 HG2 0.00 0.12 -0.21 -0.04 1.46 1.33 3nbsB1 LYS 79 HG3 -0.04 -0.04 -0.49 -0.04 1.46 0.85 3nbsB1 LYS 79 HD2 -0.07 0.01 -0.13 -0.04 1.69 1.45 3nbsB1 LYS 79 HD3 -0.02 -0.01 -0.15 -0.04 1.68 1.46 3nbsB1 LYS 79 HE2 -0.01 0.08 -0.05 -0.04 2.99 2.98 3nbsB1 LYS 79 HE3 -0.04 -0.05 -0.12 -0.04 2.99 2.74 3nbsB1 MET 80 H -0.08 0.29 0.15 -0.55 8.47 8.28 3nbsB1 MET 80 HA -0.04 0.15 0.83 -0.75 4.52 4.71 3nbsB1 MET 80 HB2 -0.01 0.03 -0.07 -0.04 2.15 2.05 3nbsB1 MET 80 HB3 -0.07 -0.03 0.09 -0.04 2.03 1.97 3nbsB1 MET 80 HG2 -0.05 0.03 -0.20 -0.04 2.63 2.37 3nbsB1 MET 80 HG3 -0.01 0.04 0.07 -0.04 2.56 2.62 3nbsB1 MET 80 HE3 0.04 -0.00 0.01 -0.04 2.10 2.11 3nbsB1 ILE 81 H -0.09 0.18 0.13 -0.55 8.25 7.93 3nbsB1 ILE 81 HA -0.36 0.15 0.86 -0.75 4.18 4.08 3nbsB1 ILE 81 HB -0.08 0.04 0.02 -0.04 1.89 1.83 3nbsB1 ILE 81 HG12 -0.05 -0.02 0.08 -0.04 1.49 1.46 3nbsB1 ILE 81 HG13 -0.04 0.00 -0.24 -0.04 1.21 0.90 3nbsB1 ILE 81 HG23 -0.07 0.00 -0.08 -0.04 0.93 0.74 3nbsB1 ILE 81 HD13 -0.02 0.01 -0.05 -0.04 0.88 0.77 3nbsB1 PHE 82 H -0.35 0.13 0.12 -0.55 8.34 7.68 3nbsB1 PHE 82 HA 0.00 0.06 0.52 -0.75 4.62 4.46 3nbsB1 PHE 82 HB2 0.01 -0.04 0.12 -0.04 3.15 3.19 3nbsB1 PHE 82 HB3 0.00 0.08 0.00 -0.04 3.06 3.10 3nbsB1 PHE 82 HD2 0.01 0.00 -0.00 -0.04 7.28 7.25 3nbsB1 PHE 82 HE2 0.01 0.00 -0.01 -0.04 7.38 7.34 3nbsB1 PHE 82 HZ 0.01 0.00 0.01 -0.04 7.32 7.30 3nbsB1 ALA 83 H 0.13 0.13 0.20 -0.55 8.40 8.31 3nbsB1 ALA 83 HA 0.05 0.02 0.48 -0.75 4.34 4.14 3nbsB1 ALA 83 HB3 0.04 0.02 0.12 -0.04 1.41 1.54 3nbsB1 GLY 84 H 0.03 0.07 0.18 -0.55 8.43 8.17 3nbsB1 GLY 84 HA2 0.04 0.16 0.59 -0.51 4.01 4.29 3nbsB1 GLY 84 HA3 0.03 0.01 0.28 -0.51 4.01 3.83 3nbsB1 ILE 85 H 0.02 0.21 0.03 -0.55 8.25 7.96 3nbsB1 ILE 85 HA 0.01 0.14 0.74 -0.75 4.18 4.32 3nbsB1 ILE 85 HB 0.01 0.01 0.16 -0.04 1.89 2.03 3nbsB1 ILE 85 HG12 0.01 0.03 -0.08 -0.04 1.49 1.41 3nbsB1 ILE 85 HG13 0.01 0.02 -0.04 -0.04 1.21 1.15 3nbsB1 ILE 85 HG23 0.00 0.00 -0.09 -0.04 0.93 0.80 3nbsB1 ILE 85 HD13 0.01 0.04 -0.15 -0.04 0.88 0.74 3nbsB1 LYS 86 H 0.01 0.27 -0.08 -0.55 8.42 8.07 3nbsB1 LYS 86 HA 0.01 0.08 0.28 -0.75 4.32 3.93 3nbsB1 LYS 86 HB2 0.00 -0.01 0.09 -0.04 1.87 1.92 3nbsB1 LYS 86 HB3 0.00 0.01 -0.04 -0.04 1.79 1.72 3nbsB1 LYS 86 HG2 0.00 0.04 0.01 -0.04 1.46 1.47 3nbsB1 LYS 86 HG3 0.01 0.02 0.02 -0.04 1.46 1.46 3nbsB1 LYS 86 HD2 0.01 0.05 -0.04 -0.04 1.69 1.66 3nbsB1 LYS 86 HD3 0.01 0.04 -0.01 -0.04 1.68 1.68 3nbsB1 LYS 86 HE2 0.01 -0.06 -0.35 -0.04 2.99 2.55 3nbsB1 LYS 86 HE3 0.02 -0.08 -0.18 -0.04 2.99 2.70 3nbsB1 LYS 87 H 0.00 0.07 -0.22 -0.55 8.42 7.71 3nbsB1 LYS 87 HA 0.00 0.09 0.57 -0.75 4.32 4.23 3nbsB1 LYS 87 HB2 0.00 0.08 0.11 -0.04 1.87 2.02 3nbsB1 LYS 87 HB3 0.00 -0.12 0.14 -0.04 1.79 1.77 3nbsB1 LYS 87 HG2 0.00 -0.18 -0.00 -0.04 1.46 1.24 3nbsB1 LYS 87 HG3 0.00 0.08 0.06 -0.04 1.46 1.57 3nbsB1 LYS 87 HD2 0.00 0.06 0.02 -0.04 1.69 1.74 3nbsB1 LYS 87 HD3 -0.00 -0.01 0.02 -0.04 1.68 1.65 3nbsB1 LYS 87 HE2 0.00 -0.05 0.00 -0.04 2.99 2.91 3nbsB1 LYS 87 HE3 0.00 0.04 0.01 -0.04 2.99 3.00 3nbsB1 LYS 88 H 0.00 0.24 0.27 -0.55 8.42 8.37 3nbsB1 LYS 88 HA 0.00 0.13 0.39 -0.75 4.32 4.09 3nbsB1 LYS 88 HB2 0.00 0.10 0.19 -0.04 1.87 2.12 3nbsB1 LYS 88 HB3 0.00 -0.05 0.16 -0.04 1.79 1.86 3nbsB1 LYS 88 HG2 0.00 -0.01 -0.16 -0.04 1.46 1.25 3nbsB1 LYS 88 HG3 0.00 0.01 0.06 -0.04 1.46 1.49 3nbsB1 LYS 88 HD2 0.00 0.03 0.04 -0.04 1.69 1.73 3nbsB1 LYS 88 HD3 0.00 -0.00 0.03 -0.04 1.68 1.66 3nbsB1 LYS 88 HE2 0.00 0.01 -0.00 -0.04 2.99 2.96 3nbsB1 LYS 88 HE3 0.00 0.02 0.01 -0.04 2.99 2.98 3nbsB1 THR 89 H 0.00 0.09 -0.15 -0.55 8.28 7.67 3nbsB1 THR 89 HA 0.00 0.11 0.45 -0.75 4.39 4.21 3nbsB1 THR 89 HB 0.00 0.05 -0.00 -0.04 4.32 4.33 3nbsB1 THR 89 HG23 0.00 0.02 0.04 -0.04 1.22 1.24 3nbsB1 GLU 90 H 0.00 0.14 -0.25 -0.55 8.60 7.95 3nbsB1 GLU 90 HA 0.00 0.06 0.47 -0.75 4.29 4.07 3nbsB1 GLU 90 HB2 0.00 0.13 0.11 -0.04 2.09 2.29 3nbsB1 GLU 90 HB3 0.00 0.03 0.03 -0.04 1.99 2.01 3nbsB1 GLU 90 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 3nbsB1 GLU 90 HG3 0.00 -0.10 0.05 -0.04 2.34 2.25 3nbsB1 ARG 91 H 0.01 0.52 -0.10 -0.55 8.46 8.33 3nbsB1 ARG 91 HA 0.01 0.02 0.39 -0.75 4.34 4.01 3nbsB1 ARG 91 HB2 0.01 0.11 0.13 -0.04 1.90 2.11 3nbsB1 ARG 91 HB3 0.01 -0.02 -0.02 -0.04 1.80 1.73 3nbsB1 ARG 91 HG2 0.01 -0.08 0.06 -0.04 1.67 1.62 3nbsB1 ARG 91 HG3 0.01 0.15 0.03 -0.04 1.67 1.81 3nbsB1 ARG 91 HD2 0.01 -0.04 -0.00 -0.04 3.22 3.14 3nbsB1 ARG 91 HD3 0.01 -0.06 -0.00 -0.04 3.22 3.13 3nbsB1 GLU 92 H 0.01 0.38 -0.26 -0.55 8.60 8.18 3nbsB1 GLU 92 HA 0.01 0.05 0.46 -0.75 4.29 4.06 3nbsB1 GLU 92 HB2 0.01 0.07 0.18 -0.04 2.09 2.31 3nbsB1 GLU 92 HB3 0.01 -0.03 0.04 -0.04 1.99 1.97 3nbsB1 GLU 92 HG2 0.01 -0.03 0.04 -0.04 2.34 2.31 3nbsB1 GLU 92 HG3 0.01 0.49 0.17 -0.04 2.34 2.96 3nbsB1 ASP 93 H 0.01 0.62 0.01 -0.55 8.40 8.49 3nbsB1 ASP 93 HA 0.03 0.00 0.42 -0.75 4.63 4.33 3nbsB1 ASP 93 HB2 0.01 0.06 0.22 -0.04 2.71 2.96 3nbsB1 ASP 93 HB3 0.02 -0.03 0.04 -0.04 2.70 2.68 3nbsB1 LEU 94 H 0.02 0.80 -0.08 -0.55 8.37 8.57 3nbsB1 LEU 94 HA 0.07 -0.01 0.41 -0.75 4.35 4.06 3nbsB1 LEU 94 HB2 0.02 -0.02 0.09 -0.04 1.64 1.69 3nbsB1 LEU 94 HB3 0.02 0.09 0.15 -0.04 1.64 1.86 3nbsB1 LEU 94 HG 0.05 0.00 -0.25 -0.04 1.64 1.39 3nbsB1 LEU 94 HD13 0.06 -0.02 0.04 -0.04 0.93 0.98 3nbsB1 LEU 94 HD23 0.01 -0.01 -0.03 -0.04 0.89 0.83 3nbsB1 ILE 95 H 0.03 0.53 -0.23 -0.55 8.25 8.03 3nbsB1 ILE 95 HA 0.02 -0.01 0.44 -0.75 4.18 3.88 3nbsB1 ILE 95 HB 0.01 0.12 0.23 -0.04 1.89 2.22 3nbsB1 ILE 95 HG12 0.01 -0.07 0.05 -0.04 1.49 1.43 3nbsB1 ILE 95 HG13 0.01 0.25 0.16 -0.04 1.21 1.59 3nbsB1 ILE 95 HG23 0.00 -0.02 -0.07 -0.04 0.93 0.79 3nbsB1 ILE 95 HD13 0.00 -0.03 -0.01 -0.04 0.88 0.80 3nbsB1 ALA 96 H 0.03 0.55 -0.11 -0.55 8.40 8.34 3nbsB1 ALA 96 HA 0.00 0.02 0.46 -0.75 4.34 4.06 3nbsB1 ALA 96 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 3nbsB1 TYR 97 H 0.14 0.54 -0.07 -0.55 8.29 8.35 3nbsB1 TYR 97 HA -0.01 -0.01 0.43 -0.75 4.56 4.22 3nbsB1 TYR 97 HB2 -0.01 -0.02 0.13 -0.04 3.06 3.13 3nbsB1 TYR 97 HB3 -0.01 0.16 0.19 -0.04 2.98 3.29 3nbsB1 TYR 97 HD2 -0.01 0.02 -0.03 -0.04 7.15 7.09 3nbsB1 TYR 97 HE2 -0.01 0.01 -0.02 -0.04 6.85 6.79 3nbsB1 LEU 98 H 0.06 0.56 -0.12 -0.55 8.37 8.32 3nbsB1 LEU 98 HA -0.18 -0.01 0.41 -0.75 4.35 3.82 3nbsB1 LEU 98 HB2 -0.00 0.11 0.17 -0.04 1.64 1.87 3nbsB1 LEU 98 HB3 -0.03 -0.03 -0.00 -0.04 1.64 1.54 3nbsB1 LEU 98 HG 0.12 0.14 0.05 -0.04 1.64 1.91 3nbsB1 LEU 98 HD13 0.02 -0.02 -0.06 -0.04 0.93 0.83 3nbsB1 LEU 98 HD23 0.05 -0.02 -0.00 -0.04 0.89 0.88 3nbsB1 LYS 99 H -0.05 0.63 -0.13 -0.55 8.42 8.32 3nbsB1 LYS 99 HA -0.06 -0.00 0.38 -0.75 4.32 3.89 3nbsB1 LYS 99 HB2 -0.03 0.01 0.14 -0.04 1.87 1.95 3nbsB1 LYS 99 HB3 -0.04 0.11 0.19 -0.04 1.79 2.01 3nbsB1 LYS 99 HG2 -0.03 -0.01 -0.14 -0.04 1.46 1.24 3nbsB1 LYS 99 HG3 -0.03 -0.02 0.07 -0.04 1.46 1.43 3nbsB1 LYS 99 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 3nbsB1 LYS 99 HD3 -0.02 -0.02 -0.00 -0.04 1.68 1.60 3nbsB1 LYS 99 HE2 -0.02 -0.01 -0.02 -0.04 2.99 2.91 3nbsB1 LYS 99 HE3 -0.02 0.01 0.00 -0.04 2.99 2.94 3nbsB1 LYS 100 H -0.14 0.42 -0.30 -0.55 8.42 7.85 3nbsB1 LYS 100 HA -0.08 0.04 0.53 -0.75 4.32 4.05 3nbsB1 LYS 100 HB2 -0.07 -0.01 0.11 -0.04 1.87 1.85 3nbsB1 LYS 100 HB3 -0.20 0.11 0.24 -0.04 1.79 1.89 3nbsB1 LYS 100 HG2 -0.10 -0.00 -0.24 -0.04 1.46 1.07 3nbsB1 LYS 100 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.35 3nbsB1 LYS 100 HD2 -0.00 -0.02 0.00 -0.04 1.69 1.63 3nbsB1 LYS 100 HD3 -0.01 0.01 0.01 -0.04 1.68 1.64 3nbsB1 LYS 100 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.92 3nbsB1 LYS 100 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 3nbsB1 ALA 101 H -0.45 0.74 0.16 -0.55 8.40 8.29 3nbsB1 ALA 101 HA -0.18 0.00 0.48 -0.75 4.34 3.89 3nbsB1 ALA 101 HB3 -0.52 -0.01 0.10 -0.04 1.41 0.93 3nbsB1 THR 102 H -0.14 0.61 -0.18 -0.55 8.28 8.02 3nbsB1 THR 102 HA -0.06 0.15 0.72 -0.75 4.39 4.44 3nbsB1 THR 102 HB -0.04 -0.06 0.13 -0.04 4.32 4.30 3nbsB1 THR 102 HG23 -0.06 -0.02 0.01 -0.04 1.22 1.11 3nbsB1 ASN 103 H -0.08 0.18 -0.38 -0.55 8.53 7.71 3nbsB1 ASN 103 HA -0.03 0.13 0.89 -0.75 4.76 4.99 3nbsB1 ASN 103 HB2 -0.05 0.17 0.15 -0.04 2.88 3.11 3nbsB1 ASN 103 HB3 -0.03 -0.10 0.01 -0.04 2.79 2.63 3nbsB1 ASN 103 HD21 -0.03 -0.10 0.02 -0.04 7.03 6.88 3nbsB1 ASN 103 HD22 -0.03 0.01 0.05 -0.04 7.74 7.72 3nbsB1 GLU 104 H -0.06 0.25 -0.02 -0.55 8.60 8.22 3nbsB1 GLU 104 HA -0.03 0.11 0.41 -0.75 4.29 4.03 3nbsB1 GLU 104 HB2 -0.03 -0.06 0.07 -0.04 2.09 2.03 3nbsB1 GLU 104 HB3 -0.04 0.06 0.09 -0.04 1.99 2.05 3nbsB1 GLU 104 HG2 -0.07 0.10 0.18 -0.04 2.34 2.50 3nbsB1 GLU 104 HG3 -0.04 -0.03 0.06 -0.04 2.34 2.29