============================================================================= 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. HIS 11 0.900 -4.987 23.546 5.017 -99.200 -91.000 PHE 37 1.000 15.658 18.161 24.361 -99.200 -91.000 PHE 39 1.000 12.626 23.690 19.831 -99.200 -91.000 TYR 40 0.840 19.235 29.127 19.257 -99.200 -91.000 HIS 50 0.900 10.087 39.278 9.080 -99.200 -91.000 PHE 70 1.000 1.027 11.775 19.380 -99.200 -91.000 HIS 71 0.900 -2.825 10.777 16.489 -99.200 -91.000 PHE 91 1.000 14.826 38.224 6.283 -99.200 -91.000 TYR 95 0.840 17.539 32.323 14.195 -99.200 -91.000 PHE 105 1.000 9.996 26.958 17.206 -99.200 -91.000 TRP 109 1.040 7.909 30.329 14.714 -99.200 -91.000 TRP6 109 1.020 8.288 31.950 13.034 -99.200 -91.000 PHE 112 1.000 4.626 34.888 10.671 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nbpA1 SER 6 HA 0.00 -0.00 0.24 -0.75 4.49 3.97 1nbpA1 SER 6 HB2 -0.00 0.03 0.08 -0.04 3.95 4.02 1nbpA1 SER 6 HB3 -0.00 -0.01 0.04 -0.04 3.93 3.92 1nbpA1 THR 7 H -0.00 0.24 0.16 -0.55 8.28 8.13 1nbpA1 THR 7 HA -0.00 0.11 0.61 -0.75 4.39 4.35 1nbpA1 THR 7 HB -0.00 0.00 0.15 -0.04 4.32 4.43 1nbpA1 THR 7 HG23 -0.01 0.03 0.08 -0.04 1.22 1.28 1nbpA1 LYS 8 H 0.00 0.18 -0.01 -0.55 8.42 8.03 1nbpA1 LYS 8 HA 0.00 0.13 0.48 -0.75 4.32 4.18 1nbpA1 LYS 8 HB2 0.00 0.03 0.10 -0.04 1.87 1.96 1nbpA1 LYS 8 HB3 0.01 0.02 -0.04 -0.04 1.79 1.74 1nbpA1 LYS 8 HG2 0.00 0.02 0.04 -0.04 1.46 1.48 1nbpA1 LYS 8 HG3 0.00 0.01 0.04 -0.04 1.46 1.47 1nbpA1 LYS 8 HD2 0.00 0.01 0.04 -0.04 1.69 1.70 1nbpA1 LYS 8 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 1nbpA1 LYS 8 HE2 -0.00 0.01 0.02 -0.04 2.99 2.98 1nbpA1 LYS 8 HE3 -0.00 0.00 0.04 -0.04 2.99 2.99 1nbpA1 LYS 9 H 0.01 0.15 -0.28 -0.55 8.42 7.74 1nbpA1 LYS 9 HA 0.02 0.05 0.44 -0.75 4.32 4.08 1nbpA1 LYS 9 HB2 0.01 -0.01 0.07 -0.04 1.87 1.90 1nbpA1 LYS 9 HB3 0.01 0.15 0.06 -0.04 1.79 1.97 1nbpA1 LYS 9 HG2 0.01 -0.05 0.02 -0.04 1.46 1.39 1nbpA1 LYS 9 HG3 0.00 -0.00 0.01 -0.04 1.46 1.43 1nbpA1 LYS 9 HD2 0.00 0.03 -0.03 -0.04 1.69 1.65 1nbpA1 LYS 9 HD3 0.01 0.02 -0.19 -0.04 1.68 1.47 1nbpA1 LYS 9 HE2 -0.00 -0.00 -0.04 -0.04 2.99 2.90 1nbpA1 LYS 9 HE3 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1nbpA1 THR 10 H 0.01 0.37 -0.26 -0.55 8.28 7.85 1nbpA1 THR 10 HA 0.02 0.05 0.47 -0.75 4.39 4.18 1nbpA1 THR 10 HB 0.00 0.12 0.20 -0.04 4.32 4.59 1nbpA1 THR 10 HG23 0.01 -0.01 -0.07 -0.04 1.22 1.10 1nbpA1 GLN 11 H 0.01 0.56 -0.09 -0.55 8.47 8.39 1nbpA1 GLN 11 HA 0.00 0.01 0.42 -0.75 4.36 4.04 1nbpA1 GLN 11 HB2 -0.00 0.14 0.14 -0.04 2.15 2.39 1nbpA1 GLN 11 HB3 0.01 0.07 0.13 -0.04 2.02 2.19 1nbpA1 GLN 11 HG2 -0.00 -0.07 -0.11 -0.04 2.40 2.18 1nbpA1 GLN 11 HG3 -0.01 -0.01 0.06 -0.04 2.39 2.39 1nbpA1 GLN 11 HE21 -0.01 -0.09 -0.17 -0.04 6.97 6.66 1nbpA1 GLN 11 HE22 -0.02 0.19 -0.03 -0.04 7.69 7.80 1nbpA1 LEU 12 H 0.03 0.52 -0.25 -0.55 8.37 8.13 1nbpA1 LEU 12 HA 0.06 -0.01 0.36 -0.75 4.35 4.01 1nbpA1 LEU 12 HB2 0.05 0.20 0.18 -0.04 1.64 2.02 1nbpA1 LEU 12 HB3 0.09 0.06 0.01 -0.04 1.64 1.76 1nbpA1 LEU 12 HG 0.06 0.00 0.01 -0.04 1.64 1.67 1nbpA1 LEU 12 HD13 0.09 -0.01 -0.03 -0.04 0.93 0.94 1nbpA1 LEU 12 HD23 0.13 -0.02 0.03 -0.04 0.89 0.99 1nbpA1 GLN 13 H 0.06 0.49 -0.20 -0.55 8.47 8.27 1nbpA1 GLN 13 HA 0.09 0.00 0.51 -0.75 4.36 4.21 1nbpA1 GLN 13 HB2 0.04 0.17 0.19 -0.04 2.15 2.51 1nbpA1 GLN 13 HB3 0.04 -0.04 0.01 -0.04 2.02 1.99 1nbpA1 GLN 13 HG2 0.00 -0.07 0.04 -0.04 2.40 2.32 1nbpA1 GLN 13 HG3 0.02 0.16 0.09 -0.04 2.39 2.62 1nbpA1 GLN 13 HE21 -0.00 0.02 -0.08 -0.04 6.97 6.88 1nbpA1 GLN 13 HE22 -0.01 -0.05 -0.02 -0.04 7.69 7.57 1nbpA1 LEU 14 H 0.05 0.58 -0.09 -0.55 8.37 8.36 1nbpA1 LEU 14 HA 0.07 0.01 0.46 -0.75 4.35 4.13 1nbpA1 LEU 14 HB2 0.02 0.16 0.15 -0.04 1.64 1.93 1nbpA1 LEU 14 HB3 0.02 -0.05 0.02 -0.04 1.64 1.60 1nbpA1 LEU 14 HG 0.04 0.05 0.02 -0.04 1.64 1.72 1nbpA1 LEU 14 HD13 -0.02 -0.01 -0.15 -0.04 0.93 0.70 1nbpA1 LEU 14 HD23 0.08 -0.02 -0.02 -0.04 0.89 0.90 1nbpA1 GLU 15 H 0.04 0.51 -0.23 -0.55 8.60 8.38 1nbpA1 GLU 15 HA -0.00 0.01 0.48 -0.75 4.29 4.03 1nbpA1 GLU 15 HB2 -0.02 0.14 0.15 -0.04 2.09 2.32 1nbpA1 GLU 15 HB3 -0.08 -0.05 0.00 -0.04 1.99 1.81 1nbpA1 GLU 15 HG2 -0.02 -0.06 0.00 -0.04 2.34 2.23 1nbpA1 GLU 15 HG3 -0.00 0.13 0.03 -0.04 2.34 2.46 1nbpA1 HIS 16 H 0.13 0.53 -0.11 -0.55 8.41 8.42 1nbpA1 HIS 16 HA 0.02 0.02 0.55 -0.75 4.63 4.46 1nbpA1 HIS 16 HB2 0.01 0.15 0.21 -0.04 3.26 3.59 1nbpA1 HIS 16 HB3 0.01 -0.04 -0.00 -0.04 3.20 3.12 1nbpA1 HIS 16 HD2 0.01 -0.04 0.02 -0.04 6.97 6.92 1nbpA1 HIS 16 HE1 0.01 -0.03 -0.02 -0.04 7.75 7.67 1nbpA1 LEU 17 H 0.11 0.51 -0.20 -0.55 8.37 8.25 1nbpA1 LEU 17 HA 0.06 0.01 0.49 -0.75 4.35 4.15 1nbpA1 LEU 17 HB2 0.06 0.04 0.09 -0.04 1.64 1.80 1nbpA1 LEU 17 HB3 0.08 0.13 0.18 -0.04 1.64 1.99 1nbpA1 LEU 17 HG 0.07 -0.01 -0.21 -0.04 1.64 1.46 1nbpA1 LEU 17 HD13 -0.01 -0.02 0.04 -0.04 0.93 0.91 1nbpA1 LEU 17 HD23 0.08 -0.00 -0.04 -0.04 0.89 0.88 1nbpA1 LEU 18 H 0.06 0.66 -0.09 -0.55 8.37 8.44 1nbpA1 LEU 18 HA 0.07 0.00 0.45 -0.75 4.35 4.12 1nbpA1 LEU 18 HB2 0.04 0.02 0.13 -0.04 1.64 1.80 1nbpA1 LEU 18 HB3 0.02 0.14 0.23 -0.04 1.64 1.98 1nbpA1 LEU 18 HG 0.02 -0.02 -0.23 -0.04 1.64 1.37 1nbpA1 LEU 18 HD13 0.04 -0.01 0.07 -0.04 0.93 0.99 1nbpA1 LEU 18 HD23 0.00 -0.00 -0.03 -0.04 0.89 0.82 1nbpA1 LEU 19 H 0.01 0.54 -0.22 -0.55 8.37 8.16 1nbpA1 LEU 19 HA 0.02 -0.01 0.37 -0.75 4.35 3.98 1nbpA1 LEU 19 HB2 -0.02 0.13 0.16 -0.04 1.64 1.86 1nbpA1 LEU 19 HB3 0.01 -0.04 -0.01 -0.04 1.64 1.56 1nbpA1 LEU 19 HG -0.02 -0.04 0.01 -0.04 1.64 1.55 1nbpA1 LEU 19 HD13 -0.10 0.04 -0.03 -0.04 0.93 0.80 1nbpA1 LEU 19 HD23 -0.01 -0.02 -0.00 -0.04 0.89 0.82 1nbpA1 ASP 20 H 0.05 0.51 -0.22 -0.55 8.40 8.19 1nbpA1 ASP 20 HA 0.05 0.01 0.53 -0.75 4.63 4.48 1nbpA1 ASP 20 HB2 0.05 0.13 0.17 -0.04 2.71 3.02 1nbpA1 ASP 20 HB3 0.04 -0.06 0.00 -0.04 2.70 2.64 1nbpA1 LEU 21 H 0.05 0.59 -0.14 -0.55 8.37 8.32 1nbpA1 LEU 21 HA 0.04 0.00 0.41 -0.75 4.35 4.06 1nbpA1 LEU 21 HB2 0.06 0.16 0.17 -0.04 1.64 1.99 1nbpA1 LEU 21 HB3 0.06 -0.05 -0.01 -0.04 1.64 1.60 1nbpA1 LEU 21 HG 0.03 0.07 0.02 -0.04 1.64 1.73 1nbpA1 LEU 21 HD13 0.10 -0.03 -0.19 -0.04 0.93 0.77 1nbpA1 LEU 21 HD23 -0.01 -0.02 -0.02 -0.04 0.89 0.80 1nbpA1 GLN 22 H 0.04 0.61 -0.05 -0.55 8.47 8.53 1nbpA1 GLN 22 HA 0.04 -0.01 0.44 -0.75 4.36 4.08 1nbpA1 GLN 22 HB2 0.03 0.09 0.11 -0.04 2.15 2.34 1nbpA1 GLN 22 HB3 0.03 -0.04 0.00 -0.04 2.02 1.97 1nbpA1 GLN 22 HG2 0.03 -0.06 0.02 -0.04 2.40 2.35 1nbpA1 GLN 22 HG3 0.03 0.17 0.07 -0.04 2.39 2.63 1nbpA1 GLN 22 HE21 0.01 -0.01 -0.04 -0.04 6.97 6.89 1nbpA1 GLN 22 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 1nbpA1 MET 23 H 0.05 0.45 -0.36 -0.55 8.47 8.06 1nbpA1 MET 23 HA 0.07 -0.00 0.41 -0.75 4.52 4.25 1nbpA1 MET 23 HB2 0.06 0.07 0.14 -0.04 2.15 2.38 1nbpA1 MET 23 HB3 0.06 0.26 0.19 -0.04 2.03 2.50 1nbpA1 MET 23 HG2 0.09 -0.01 -0.18 -0.04 2.63 2.49 1nbpA1 MET 23 HG3 0.11 -0.06 -0.02 -0.04 2.56 2.55 1nbpA1 MET 23 HE3 0.11 -0.01 -0.03 -0.04 2.10 2.14 1nbpA1 ILE 24 H 0.06 0.42 -0.21 -0.55 8.25 7.96 1nbpA1 ILE 24 HA 0.06 0.04 0.47 -0.75 4.18 3.99 1nbpA1 ILE 24 HB 0.05 0.12 0.15 -0.04 1.89 2.17 1nbpA1 ILE 24 HG12 0.04 -0.05 -0.02 -0.04 1.49 1.42 1nbpA1 ILE 24 HG13 0.05 0.22 0.07 -0.04 1.21 1.50 1nbpA1 ILE 24 HG23 0.02 -0.01 -0.11 -0.04 0.93 0.79 1nbpA1 ILE 24 HD13 0.05 -0.02 -0.07 -0.04 0.88 0.79 1nbpA1 LEU 25 H 0.04 0.54 -0.05 -0.55 8.37 8.35 1nbpA1 LEU 25 HA 0.03 -0.01 0.41 -0.75 4.35 4.02 1nbpA1 LEU 25 HB2 0.03 0.00 0.09 -0.04 1.64 1.72 1nbpA1 LEU 25 HB3 0.04 0.10 0.15 -0.04 1.64 1.89 1nbpA1 LEU 25 HG 0.03 0.01 -0.21 -0.04 1.64 1.42 1nbpA1 LEU 25 HD13 0.02 -0.01 0.04 -0.04 0.93 0.93 1nbpA1 LEU 25 HD23 0.02 -0.00 -0.06 -0.04 0.89 0.81 1nbpA1 ASN 26 H 0.05 0.75 -0.10 -0.55 8.53 8.68 1nbpA1 ASN 26 HA 0.05 -0.00 0.43 -0.75 4.76 4.48 1nbpA1 ASN 26 HB2 0.07 0.08 0.09 -0.04 2.88 3.09 1nbpA1 ASN 26 HB3 0.06 -0.04 -0.02 -0.04 2.79 2.75 1nbpA1 ASN 26 HD21 0.03 -0.07 -0.07 -0.04 7.03 6.87 1nbpA1 ASN 26 HD22 0.05 -0.02 -0.14 -0.04 7.74 7.58 1nbpA1 GLY 27 H 0.10 0.48 -0.29 -0.55 8.43 8.17 1nbpA1 GLY 27 HA2 0.23 0.01 0.47 -0.51 4.01 4.21 1nbpA1 GLY 27 HA3 0.16 0.06 0.30 -0.51 4.01 4.02 1nbpA1 ILE 28 H 0.03 0.55 -0.13 -0.55 8.25 8.15 1nbpA1 ILE 28 HA -0.02 0.04 0.51 -0.75 4.18 3.95 1nbpA1 ILE 28 HB 0.01 0.09 0.16 -0.04 1.89 2.12 1nbpA1 ILE 28 HG12 -0.01 -0.03 -0.01 -0.04 1.49 1.40 1nbpA1 ILE 28 HG13 -0.03 0.03 -0.02 -0.04 1.21 1.16 1nbpA1 ILE 28 HG23 0.02 -0.03 -0.15 -0.04 0.93 0.72 1nbpA1 ILE 28 HD13 0.00 -0.03 -0.15 -0.04 0.88 0.66 1nbpA1 ASN 29 H 0.03 0.65 -0.04 -0.55 8.53 8.63 1nbpA1 ASN 29 HA 0.02 -0.02 0.40 -0.75 4.76 4.41 1nbpA1 ASN 29 HB2 0.04 0.10 0.12 -0.04 2.88 3.10 1nbpA1 ASN 29 HB3 0.03 -0.05 0.05 -0.04 2.79 2.78 1nbpA1 ASN 29 HD21 0.02 -0.08 -0.05 -0.04 7.03 6.88 1nbpA1 ASN 29 HD22 0.03 -0.00 -0.05 -0.04 7.74 7.67 1nbpA1 ASN 30 H 0.05 0.22 -0.83 -0.55 8.53 7.43 1nbpA1 ASN 30 HA 0.04 0.12 0.78 -0.75 4.76 4.94 1nbpA1 ASN 30 HB2 0.11 0.14 0.07 -0.04 2.88 3.17 1nbpA1 ASN 30 HB3 0.09 -0.09 0.13 -0.04 2.79 2.87 1nbpA1 ASN 30 HD21 0.05 -0.14 -0.05 -0.04 7.03 6.85 1nbpA1 ASN 30 HD22 0.07 0.71 0.09 -0.04 7.74 8.57 1nbpA1 CYS 31 H 0.02 0.48 -0.20 -0.55 8.50 8.26 1nbpA1 CYS 31 HA 0.02 0.02 0.62 -0.75 4.58 4.49 1nbpA1 CYS 31 HB2 0.01 0.10 0.09 -0.04 2.97 3.14 1nbpA1 CYS 31 HB3 0.01 -0.11 0.03 -0.04 2.97 2.86 1nbpA1 LYS 32 H 0.02 0.09 0.18 -0.55 8.42 8.16 1nbpA1 LYS 32 HA 0.02 0.15 0.56 -0.75 4.32 4.29 1nbpA1 LYS 32 HB2 0.02 -0.04 0.18 -0.04 1.87 1.98 1nbpA1 LYS 32 HB3 0.01 -0.04 0.10 -0.04 1.79 1.82 1nbpA1 LYS 32 HG2 0.02 0.07 0.07 -0.04 1.46 1.58 1nbpA1 LYS 32 HG3 0.03 0.06 0.11 -0.04 1.46 1.61 1nbpA1 LYS 32 HD2 0.02 -0.05 0.07 -0.04 1.69 1.68 1nbpA1 LYS 32 HD3 0.02 0.02 0.06 -0.04 1.68 1.74 1nbpA1 LYS 32 HE2 0.02 -0.00 0.07 -0.04 2.99 3.04 1nbpA1 LYS 32 HE3 0.02 -0.01 0.05 -0.04 2.99 3.00 1nbpA1 ASN 33 H 0.01 0.15 0.18 -0.55 8.53 8.32 1nbpA1 ASN 33 HA 0.01 0.10 0.21 -0.75 4.76 4.33 1nbpA1 ASN 33 HB2 0.01 0.00 0.15 -0.04 2.88 3.00 1nbpA1 ASN 33 HB3 0.00 0.00 0.02 -0.04 2.79 2.77 1nbpA1 ASN 33 HD21 0.01 0.04 0.05 -0.04 7.03 7.09 1nbpA1 ASN 33 HD22 0.01 -0.02 0.07 -0.04 7.74 7.75 1nbpA1 PRO 34 HA -0.00 0.10 0.60 -0.51 4.44 4.62 1nbpA1 PRO 34 HB2 0.00 0.04 0.01 -0.04 2.28 2.29 1nbpA1 PRO 34 HB3 -0.00 0.06 0.08 -0.04 2.02 2.12 1nbpA1 PRO 34 HG2 0.00 0.07 0.06 -0.04 2.03 2.12 1nbpA1 PRO 34 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1nbpA1 PRO 34 HD2 0.01 0.05 -0.08 -0.04 3.68 3.61 1nbpA1 PRO 34 HD3 0.01 0.08 0.14 -0.04 3.65 3.84 1nbpA1 LYS 35 H 0.01 0.14 -0.16 -0.55 8.42 7.86 1nbpA1 LYS 35 HA 0.01 0.07 0.51 -0.75 4.32 4.15 1nbpA1 LYS 35 HB2 0.01 -0.01 0.13 -0.04 1.87 1.97 1nbpA1 LYS 35 HB3 0.01 0.08 0.16 -0.04 1.79 2.00 1nbpA1 LYS 35 HG2 0.01 -0.01 0.00 -0.04 1.46 1.42 1nbpA1 LYS 35 HG3 0.02 -0.02 -0.16 -0.04 1.46 1.26 1nbpA1 LYS 35 HD2 0.03 0.04 0.07 -0.04 1.69 1.79 1nbpA1 LYS 35 HD3 0.02 -0.02 0.08 -0.04 1.68 1.72 1nbpA1 LYS 35 HE2 0.01 -0.02 0.10 -0.04 2.99 3.04 1nbpA1 LYS 35 HE3 -0.00 -0.02 0.11 -0.04 2.99 3.03 1nbpA1 LEU 36 H 0.01 0.65 -0.13 -0.55 8.37 8.35 1nbpA1 LEU 36 HA 0.02 0.03 0.39 -0.75 4.35 4.04 1nbpA1 LEU 36 HB2 0.01 0.11 -0.14 -0.04 1.64 1.57 1nbpA1 LEU 36 HB3 0.01 0.04 0.00 -0.04 1.64 1.65 1nbpA1 LEU 36 HG 0.01 -0.06 -0.16 -0.04 1.64 1.39 1nbpA1 LEU 36 HD13 0.02 -0.02 -0.03 -0.04 0.93 0.86 1nbpA1 LEU 36 HD23 0.02 0.02 -0.07 -0.04 0.89 0.82 1nbpA1 THR 37 H -0.00 0.60 -0.12 -0.55 8.28 8.21 1nbpA1 THR 37 HA -0.02 -0.01 0.41 -0.75 4.39 4.01 1nbpA1 THR 37 HB -0.02 0.14 0.17 -0.04 4.32 4.57 1nbpA1 THR 37 HG23 -0.03 -0.02 -0.03 -0.04 1.22 1.10 1nbpA1 ARG 38 H -0.03 0.39 -0.29 -0.55 8.46 7.99 1nbpA1 ARG 38 HA -0.13 0.02 0.47 -0.75 4.34 3.95 1nbpA1 ARG 38 HB2 -0.01 0.18 0.18 -0.04 1.90 2.20 1nbpA1 ARG 38 HB3 -0.07 -0.03 0.03 -0.04 1.80 1.68 1nbpA1 ARG 38 HG2 -0.06 -0.05 0.04 -0.04 1.67 1.56 1nbpA1 ARG 38 HG3 -0.03 0.13 0.09 -0.04 1.67 1.82 1nbpA1 ARG 38 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 1nbpA1 ARG 38 HD3 -0.02 -0.04 0.01 -0.04 3.22 3.13 1nbpA1 MET 39 H 0.00 0.44 -0.11 -0.55 8.47 8.26 1nbpA1 MET 39 HA 0.23 0.03 0.46 -0.75 4.52 4.49 1nbpA1 MET 39 HB2 0.06 0.12 0.20 -0.04 2.15 2.49 1nbpA1 MET 39 HB3 0.14 -0.10 0.05 -0.04 2.03 2.08 1nbpA1 MET 39 HG2 0.18 0.01 0.04 -0.04 2.63 2.81 1nbpA1 MET 39 HG3 0.10 0.12 0.06 -0.04 2.56 2.79 1nbpA1 MET 39 HE3 0.03 -0.01 -0.03 -0.04 2.10 2.05 1nbpA1 LEU 40 H -0.02 0.43 -0.37 -0.55 8.37 7.86 1nbpA1 LEU 40 HA 0.07 -0.08 0.61 -0.75 4.35 4.19 1nbpA1 LEU 40 HB2 -0.02 0.19 0.10 -0.04 1.64 1.88 1nbpA1 LEU 40 HB3 0.01 -0.09 0.13 -0.04 1.64 1.64 1nbpA1 LEU 40 HG 0.02 0.21 -0.02 -0.04 1.64 1.81 1nbpA1 LEU 40 HD13 0.01 -0.01 -0.06 -0.04 0.93 0.82 1nbpA1 LEU 40 HD23 0.03 -0.04 0.02 -0.04 0.89 0.86 1nbpA1 THR 41 H -0.22 0.37 -0.39 -0.55 8.28 7.49 1nbpA1 THR 41 HA -0.10 0.05 0.59 -0.75 4.39 4.17 1nbpA1 THR 41 HB -0.19 -0.09 0.11 -0.04 4.32 4.11 1nbpA1 THR 41 HG23 -0.15 0.02 0.09 -0.04 1.22 1.14 1nbpA1 PHE 42 H -0.14 0.23 -0.30 -0.55 8.34 7.57 1nbpA1 PHE 42 HA -0.04 0.02 0.50 -0.75 4.62 4.34 1nbpA1 PHE 42 HB2 0.13 0.04 0.11 -0.04 3.15 3.38 1nbpA1 PHE 42 HB3 -0.13 0.01 0.01 -0.04 3.06 2.91 1nbpA1 PHE 42 HD2 0.01 0.06 0.09 -0.04 7.28 7.40 1nbpA1 PHE 42 HE2 -0.01 -0.02 -0.02 -0.04 7.38 7.30 1nbpA1 PHE 42 HZ -0.01 -0.01 -0.03 -0.04 7.32 7.23 1nbpA1 LYS 43 H 0.02 0.09 0.18 -0.55 8.42 8.16 1nbpA1 LYS 43 HA 0.00 0.20 0.62 -0.75 4.32 4.39 1nbpA1 LYS 43 HB2 -0.07 -0.04 0.14 -0.04 1.87 1.86 1nbpA1 LYS 43 HB3 -0.29 -0.01 -0.04 -0.04 1.79 1.40 1nbpA1 LYS 43 HG2 -0.08 -0.01 -0.06 -0.04 1.46 1.27 1nbpA1 LYS 43 HG3 -0.04 0.11 -0.03 -0.04 1.46 1.47 1nbpA1 LYS 43 HD2 -0.04 -0.02 0.01 -0.04 1.69 1.61 1nbpA1 LYS 43 HD3 -0.13 -0.03 -0.00 -0.04 1.68 1.48 1nbpA1 LYS 43 HE2 -0.04 0.06 -0.02 -0.04 2.99 2.95 1nbpA1 LYS 43 HE3 -0.02 -0.01 0.01 -0.04 2.99 2.92 1nbpA1 PHE 44 H 0.08 0.64 0.38 -0.55 8.34 8.90 1nbpA1 PHE 44 HA -0.09 0.13 0.85 -0.75 4.62 4.76 1nbpA1 PHE 44 HB2 -0.05 0.09 -0.14 -0.04 3.15 3.00 1nbpA1 PHE 44 HB3 -0.39 0.01 -0.08 -0.04 3.06 2.56 1nbpA1 PHE 44 HD2 -0.54 0.08 -0.18 -0.04 7.28 6.60 1nbpA1 PHE 44 HE2 -0.14 -0.00 -0.11 -0.04 7.38 7.09 1nbpA1 PHE 44 HZ -0.12 0.02 -0.10 -0.04 7.32 7.09 1nbpA1 TYR 45 H 0.27 0.17 0.12 -0.55 8.29 8.30 1nbpA1 TYR 45 HA 0.09 0.14 0.76 -0.75 4.56 4.80 1nbpA1 TYR 45 HB2 -0.23 -0.01 0.07 -0.04 3.06 2.84 1nbpA1 TYR 45 HB3 -0.39 0.05 -0.05 -0.04 2.98 2.55 1nbpA1 TYR 45 HD2 -0.17 0.04 -0.07 -0.04 7.15 6.91 1nbpA1 TYR 45 HE2 -0.11 0.04 -0.08 -0.04 6.85 6.65 1nbpA1 MET 46 H 0.27 0.26 0.16 -0.55 8.47 8.61 1nbpA1 MET 46 HA 0.34 0.18 0.66 -0.75 4.52 4.95 1nbpA1 MET 46 HB2 0.11 0.01 0.01 -0.04 2.15 2.23 1nbpA1 MET 46 HB3 0.02 0.07 -0.03 -0.04 2.03 2.06 1nbpA1 MET 46 HG2 0.16 0.00 -0.15 -0.04 2.63 2.60 1nbpA1 MET 46 HG3 0.07 0.02 -0.16 -0.04 2.56 2.45 1nbpA1 MET 46 HE3 -0.02 0.04 -0.19 -0.04 2.10 1.89 1nbpA1 PRO 47 HA -0.02 0.17 0.58 -0.51 4.44 4.66 1nbpA1 PRO 47 HB2 -0.15 0.06 -0.24 -0.04 2.28 1.91 1nbpA1 PRO 47 HB3 0.05 0.02 0.08 -0.04 2.02 2.12 1nbpA1 PRO 47 HG2 -0.39 0.02 -0.08 -0.04 2.03 1.53 1nbpA1 PRO 47 HG3 -0.86 0.03 -0.05 -0.04 2.03 1.11 1nbpA1 PRO 47 HD2 -0.19 0.08 0.15 -0.04 3.68 3.69 1nbpA1 PRO 47 HD3 0.24 0.19 0.11 -0.04 3.65 4.15 1nbpA1 LYS 48 H -0.03 0.71 0.30 -0.55 8.42 8.84 1nbpA1 LYS 48 HA -0.00 0.04 0.49 -0.75 4.32 4.10 1nbpA1 LYS 48 HB2 0.00 0.07 -0.22 -0.04 1.87 1.69 1nbpA1 LYS 48 HB3 -0.02 -0.03 -0.04 -0.04 1.79 1.66 1nbpA1 LYS 48 HG2 0.00 -0.02 -0.04 -0.04 1.46 1.36 1nbpA1 LYS 48 HG3 0.02 -0.04 -0.03 -0.04 1.46 1.37 1nbpA1 LYS 48 HD2 0.02 -0.02 -0.13 -0.04 1.69 1.52 1nbpA1 LYS 48 HD3 0.02 -0.03 -0.05 -0.04 1.68 1.58 1nbpA1 LYS 48 HE2 0.03 -0.08 0.01 -0.04 2.99 2.90 1nbpA1 LYS 48 HE3 0.05 0.28 -0.05 -0.04 2.99 3.23 1nbpA1 LYS 49 H -0.13 0.19 0.00 -0.55 8.42 7.93 1nbpA1 LYS 49 HA -0.12 0.17 0.66 -0.75 4.32 4.28 1nbpA1 LYS 49 HB2 -0.07 0.05 -0.19 -0.04 1.87 1.62 1nbpA1 LYS 49 HB3 -0.22 -0.04 0.03 -0.04 1.79 1.52 1nbpA1 LYS 49 HG2 -0.13 -0.09 -0.18 -0.04 1.46 1.02 1nbpA1 LYS 49 HG3 -0.05 0.07 -0.02 -0.04 1.46 1.42 1nbpA1 LYS 49 HD2 0.01 0.03 -0.05 -0.04 1.69 1.63 1nbpA1 LYS 49 HD3 0.02 -0.04 -0.07 -0.04 1.68 1.55 1nbpA1 LYS 49 HE2 0.06 -0.01 -0.07 -0.04 2.99 2.92 1nbpA1 LYS 49 HE3 0.03 0.04 -0.04 -0.04 2.99 2.98 1nbpA1 ALA 50 H -0.11 0.28 -0.04 -0.55 8.40 7.99 1nbpA1 ALA 50 HA -0.10 0.02 0.67 -0.75 4.34 4.17 1nbpA1 ALA 50 HB3 -0.28 0.04 -0.01 -0.04 1.41 1.12 1nbpA1 THR 51 H 0.67 -0.05 0.11 -0.55 8.28 8.47 1nbpA1 THR 51 HA 0.16 0.25 0.81 -0.75 4.39 4.85 1nbpA1 THR 51 HB 0.08 0.05 0.08 -0.04 4.32 4.49 1nbpA1 THR 51 HG23 0.05 -0.01 -0.20 -0.04 1.22 1.01 1nbpA1 GLU 52 H 0.69 -0.06 0.18 -0.55 8.60 8.86 1nbpA1 GLU 52 HA 0.05 0.31 0.92 -0.75 4.29 4.81 1nbpA1 GLU 52 HB2 -0.55 -0.05 0.06 -0.04 2.09 1.51 1nbpA1 GLU 52 HB3 -0.23 -0.09 0.05 -0.04 1.99 1.67 1nbpA1 GLU 52 HG2 -0.06 0.07 0.03 -0.04 2.34 2.35 1nbpA1 GLU 52 HG3 0.01 0.04 -0.29 -0.04 2.34 2.06 1nbpA1 LEU 53 H 0.02 0.25 0.14 -0.55 8.37 8.24 1nbpA1 LEU 53 HA 0.30 0.09 0.35 -0.75 4.35 4.33 1nbpA1 LEU 53 HB2 0.01 -0.01 0.12 -0.04 1.64 1.71 1nbpA1 LEU 53 HB3 0.05 0.16 -0.13 -0.04 1.64 1.68 1nbpA1 LEU 53 HG 0.03 -0.04 0.04 -0.04 1.64 1.63 1nbpA1 LEU 53 HD13 0.01 0.06 0.02 -0.04 0.93 0.98 1nbpA1 LEU 53 HD23 0.11 -0.01 -0.05 -0.04 0.89 0.90 1nbpA1 LYS 54 H -0.16 0.06 -0.18 -0.55 8.42 7.59 1nbpA1 LYS 54 HA -0.06 0.22 0.47 -0.75 4.32 4.20 1nbpA1 LYS 54 HB2 -0.29 0.09 0.07 -0.04 1.87 1.71 1nbpA1 LYS 54 HB3 -0.21 0.07 0.11 -0.04 1.79 1.72 1nbpA1 LYS 54 HG2 -0.64 -0.17 -0.03 -0.04 1.46 0.57 1nbpA1 LYS 54 HG3 -1.14 0.02 -0.21 -0.04 1.46 0.09 1nbpA1 LYS 54 HD2 -0.36 0.08 0.01 -0.04 1.69 1.39 1nbpA1 LYS 54 HD3 -0.34 -0.02 0.01 -0.04 1.68 1.29 1nbpA1 LYS 54 HE2 -1.04 -0.04 -0.06 -0.04 2.99 1.81 1nbpA1 LYS 54 HE3 -0.55 0.05 -0.02 -0.04 2.99 2.43 1nbpA1 HIS 55 H -0.15 0.26 -0.39 -0.55 8.41 7.59 1nbpA1 HIS 55 HA 0.17 0.08 0.46 -0.75 4.63 4.59 1nbpA1 HIS 55 HB2 0.12 0.19 0.15 -0.04 3.26 3.68 1nbpA1 HIS 55 HB3 0.11 0.07 0.24 -0.04 3.20 3.57 1nbpA1 HIS 55 HD2 0.07 0.03 -0.02 -0.04 6.97 7.00 1nbpA1 HIS 55 HE1 0.01 0.07 -0.05 -0.04 7.75 7.73 1nbpA1 LEU 56 H 0.07 0.47 -0.49 -0.55 8.37 7.87 1nbpA1 LEU 56 HA -0.32 0.00 0.46 -0.75 4.35 3.74 1nbpA1 LEU 56 HB2 0.01 0.32 0.14 -0.04 1.64 2.07 1nbpA1 LEU 56 HB3 -0.12 -0.06 0.09 -0.04 1.64 1.51 1nbpA1 LEU 56 HG 0.09 -0.03 0.01 -0.04 1.64 1.66 1nbpA1 LEU 56 HD13 0.15 0.03 0.03 -0.04 0.93 1.09 1nbpA1 LEU 56 HD23 -0.19 -0.02 0.01 -0.04 0.89 0.66 1nbpA1 GLN 57 H 0.10 0.47 -0.41 -0.55 8.47 8.09 1nbpA1 GLN 57 HA 0.03 0.05 0.50 -0.75 4.36 4.18 1nbpA1 GLN 57 HB2 0.17 0.14 0.08 -0.04 2.15 2.50 1nbpA1 GLN 57 HB3 0.26 -0.02 0.03 -0.04 2.02 2.24 1nbpA1 GLN 57 HG2 0.06 0.10 0.00 -0.04 2.40 2.53 1nbpA1 GLN 57 HG3 0.04 -0.10 -0.16 -0.04 2.39 2.13 1nbpA1 GLN 57 HE21 0.02 0.01 0.02 -0.04 6.97 6.99 1nbpA1 GLN 57 HE22 0.03 -0.06 0.02 -0.04 7.69 7.64 1nbpA1 CYS 58 H 0.16 0.48 -0.21 -0.55 8.50 8.38 1nbpA1 CYS 58 HA 0.09 0.03 0.37 -0.75 4.58 4.31 1nbpA1 CYS 58 HB2 0.54 0.17 0.12 -0.04 2.97 3.76 1nbpA1 CYS 58 HB3 0.38 0.01 -0.03 -0.04 2.97 3.28 1nbpA1 LEU 59 H -0.37 0.18 -0.32 -0.55 8.37 7.32 1nbpA1 LEU 59 HA -0.37 0.11 0.63 -0.75 4.35 3.96 1nbpA1 LEU 59 HB2 -2.74 -0.03 0.07 -0.04 1.64 -1.10 1nbpA1 LEU 59 HB3 -0.81 0.15 0.16 -0.04 1.64 1.11 1nbpA1 LEU 59 HG -0.42 0.00 -0.22 -0.04 1.64 0.97 1nbpA1 LEU 59 HD13 -0.74 -0.01 -0.02 -0.04 0.93 0.12 1nbpA1 LEU 59 HD23 -0.62 -0.01 -0.03 -0.04 0.89 0.20 1nbpA1 GLU 60 H -0.15 0.58 0.02 -0.55 8.60 8.50 1nbpA1 GLU 60 HA -0.06 -0.01 0.35 -0.75 4.29 3.81 1nbpA1 GLU 60 HB2 -0.05 0.07 0.12 -0.04 2.09 2.19 1nbpA1 GLU 60 HB3 -0.00 0.09 0.10 -0.04 1.99 2.13 1nbpA1 GLU 60 HG2 -0.02 -0.07 0.06 -0.04 2.34 2.27 1nbpA1 GLU 60 HG3 -0.03 -0.00 0.00 -0.04 2.34 2.27 1nbpA1 GLU 61 H 0.06 0.48 -0.25 -0.55 8.60 8.34 1nbpA1 GLU 61 HA 0.04 0.03 0.42 -0.75 4.29 4.03 1nbpA1 GLU 61 HB2 0.21 0.11 0.07 -0.04 2.09 2.44 1nbpA1 GLU 61 HB3 0.14 -0.03 0.01 -0.04 1.99 2.06 1nbpA1 GLU 61 HG2 0.05 -0.03 0.05 -0.04 2.34 2.37 1nbpA1 GLU 61 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 1nbpA1 GLU 62 H 0.14 0.36 -0.41 -0.55 8.60 8.14 1nbpA1 GLU 62 HA 0.05 0.11 0.74 -0.75 4.29 4.43 1nbpA1 GLU 62 HB2 0.40 0.17 0.16 -0.04 2.09 2.77 1nbpA1 GLU 62 HB3 0.07 -0.11 0.17 -0.04 1.99 2.08 1nbpA1 GLU 62 HG2 0.33 0.03 -0.01 -0.04 2.34 2.64 1nbpA1 GLU 62 HG3 0.50 0.21 0.13 -0.04 2.34 3.14 1nbpA1 LEU 63 H 0.04 0.43 -0.34 -0.55 8.37 7.95 1nbpA1 LEU 63 HA 0.08 0.03 0.42 -0.75 4.35 4.12 1nbpA1 LEU 63 HB2 0.00 0.18 0.13 -0.04 1.64 1.91 1nbpA1 LEU 63 HB3 0.01 -0.08 0.01 -0.04 1.64 1.54 1nbpA1 LEU 63 HG -0.03 0.25 -0.06 -0.04 1.64 1.76 1nbpA1 LEU 63 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 1nbpA1 LEU 63 HD23 0.00 -0.03 -0.07 -0.04 0.89 0.75 1nbpA1 LYS 64 H 0.00 0.25 -0.14 -0.55 8.42 7.97 1nbpA1 LYS 64 HA -0.01 0.04 0.56 -0.75 4.32 4.15 1nbpA1 LYS 64 HB2 -0.03 0.12 0.11 -0.04 1.87 2.03 1nbpA1 LYS 64 HB3 -0.04 -0.01 -0.02 -0.04 1.79 1.68 1nbpA1 LYS 64 HG2 -0.02 -0.02 0.02 -0.04 1.46 1.40 1nbpA1 LYS 64 HG3 -0.01 -0.02 -0.00 -0.04 1.46 1.39 1nbpA1 LYS 64 HD2 -0.02 0.07 0.04 -0.04 1.69 1.74 1nbpA1 LYS 64 HD3 -0.03 -0.01 0.01 -0.04 1.68 1.61 1nbpA1 LYS 64 HE2 -0.01 0.00 -0.00 -0.04 2.99 2.94 1nbpA1 LYS 64 HE3 -0.01 0.01 0.01 -0.04 2.99 2.95 1nbpA1 PRO 65 HA -0.15 0.04 0.54 -0.51 4.44 4.35 1nbpA1 PRO 65 HB2 -0.32 0.10 0.04 -0.04 2.28 2.06 1nbpA1 PRO 65 HB3 -0.34 0.04 0.10 -0.04 2.02 1.78 1nbpA1 PRO 65 HG2 -0.12 0.07 0.13 -0.04 2.03 2.06 1nbpA1 PRO 65 HG3 -0.14 0.03 0.09 -0.04 2.03 1.97 1nbpA1 PRO 65 HD2 -0.02 0.03 -0.35 -0.04 3.68 3.30 1nbpA1 PRO 65 HD3 -0.05 0.12 0.11 -0.04 3.65 3.78 1nbpA1 LEU 66 H 0.08 0.51 -0.23 -0.55 8.37 8.19 1nbpA1 LEU 66 HA 0.34 0.01 0.43 -0.75 4.35 4.37 1nbpA1 LEU 66 HB2 0.19 0.07 0.10 -0.04 1.64 1.96 1nbpA1 LEU 66 HB3 0.11 0.10 0.17 -0.04 1.64 1.98 1nbpA1 LEU 66 HG 0.07 -0.02 -0.21 -0.04 1.64 1.44 1nbpA1 LEU 66 HD13 0.02 -0.02 0.01 -0.04 0.93 0.89 1nbpA1 LEU 66 HD23 0.18 -0.01 -0.04 -0.04 0.89 0.98 1nbpA1 GLU 67 H 0.02 0.57 -0.14 -0.55 8.60 8.51 1nbpA1 GLU 67 HA 0.01 -0.02 0.38 -0.75 4.29 3.90 1nbpA1 GLU 67 HB2 0.00 0.11 0.14 -0.04 2.09 2.31 1nbpA1 GLU 67 HB3 -0.02 0.10 0.13 -0.04 1.99 2.16 1nbpA1 GLU 67 HG2 -0.01 -0.03 -0.12 -0.04 2.34 2.14 1nbpA1 GLU 67 HG3 -0.00 -0.05 -0.14 -0.04 2.34 2.11 1nbpA1 GLU 68 H -0.05 0.53 -0.15 -0.55 8.60 8.39 1nbpA1 GLU 68 HA -0.07 0.00 0.46 -0.75 4.29 3.93 1nbpA1 GLU 68 HB2 -0.09 0.03 0.13 -0.04 2.09 2.12 1nbpA1 GLU 68 HB3 -0.15 0.09 0.19 -0.04 1.99 2.08 1nbpA1 GLU 68 HG2 -0.13 -0.02 0.00 -0.04 2.34 2.16 1nbpA1 GLU 68 HG3 -0.18 0.01 -0.13 -0.04 2.34 2.00 1nbpA1 VAL 69 H -0.11 0.60 -0.03 -0.55 8.24 8.15 1nbpA1 VAL 69 HA -0.29 0.01 0.39 -0.75 4.13 3.48 1nbpA1 VAL 69 HB 0.10 0.08 0.15 -0.04 2.12 2.41 1nbpA1 VAL 69 HG13 0.13 -0.01 -0.04 -0.04 0.97 1.01 1nbpA1 VAL 69 HG23 -0.48 0.03 0.06 -0.04 0.95 0.52 1nbpA1 LEU 70 H -0.01 0.47 -0.18 -0.55 8.37 8.10 1nbpA1 LEU 70 HA -0.04 0.00 0.49 -0.75 4.35 4.05 1nbpA1 LEU 70 HB2 -0.01 0.09 0.17 -0.04 1.64 1.84 1nbpA1 LEU 70 HB3 -0.04 -0.05 0.01 -0.04 1.64 1.52 1nbpA1 LEU 70 HG 0.01 0.16 0.06 -0.04 1.64 1.83 1nbpA1 LEU 70 HD13 0.01 -0.04 -0.05 -0.04 0.93 0.81 1nbpA1 LEU 70 HD23 -0.04 -0.02 -0.02 -0.04 0.89 0.77 1nbpA1 ASN 71 H -0.04 0.53 -0.06 -0.55 8.53 8.42 1nbpA1 ASN 71 HA -0.03 -0.03 0.53 -0.75 4.76 4.48 1nbpA1 ASN 71 HB2 -0.04 0.13 0.28 -0.04 2.88 3.20 1nbpA1 ASN 71 HB3 -0.03 -0.06 -0.00 -0.04 2.79 2.66 1nbpA1 ASN 71 HD21 -0.02 -0.14 -0.03 -0.04 7.03 6.81 1nbpA1 ASN 71 HD22 -0.03 -0.00 -0.06 -0.04 7.74 7.60 1nbpA1 LEU 72 H -0.06 0.47 -0.13 -0.55 8.37 8.10 1nbpA1 LEU 72 HA -0.02 -0.04 0.39 -0.75 4.35 3.94 1nbpA1 LEU 72 HB2 -0.06 0.11 0.13 -0.04 1.64 1.78 1nbpA1 LEU 72 HB3 0.01 -0.09 0.06 -0.04 1.64 1.58 1nbpA1 LEU 72 HG -0.10 0.19 0.05 -0.04 1.64 1.74 1nbpA1 LEU 72 HD13 -0.23 -0.04 -0.06 -0.04 0.93 0.56 1nbpA1 LEU 72 HD23 -0.03 -0.03 0.00 -0.04 0.89 0.80 1nbpA1 ALA 73 H -0.02 0.30 -0.29 -0.55 8.40 7.84 1nbpA1 ALA 73 HA 0.00 0.03 0.83 -0.75 4.34 4.45 1nbpA1 ALA 73 HB3 -0.03 -0.02 0.10 -0.04 1.41 1.42 1nbpA1 GLN 74 H -0.02 0.15 0.10 -0.55 8.47 8.16 1nbpA1 GLN 74 HA -0.06 0.19 0.42 -0.75 4.36 4.15 1nbpA1 GLN 74 HB2 0.03 -0.01 0.03 -0.04 2.15 2.17 1nbpA1 GLN 74 HB3 0.00 0.26 -0.02 -0.04 2.02 2.21 1nbpA1 GLN 74 HG2 0.01 -0.00 -0.14 -0.04 2.40 2.23 1nbpA1 GLN 74 HG3 0.02 -0.07 0.02 -0.04 2.39 2.32 1nbpA1 GLN 74 HE21 0.02 -0.05 -0.02 -0.04 6.97 6.88 1nbpA1 GLN 74 HE22 0.03 0.03 -0.04 -0.04 7.69 7.66 1nbpA1 PHE 78 HA 0.10 -0.08 0.25 -0.75 4.62 4.13 1nbpA1 PHE 78 HB2 0.02 -0.04 0.17 -0.04 3.15 3.26 1nbpA1 PHE 78 HB3 -0.01 0.13 0.04 -0.04 3.06 3.18 1nbpA1 PHE 78 HD2 -0.02 0.08 -0.02 -0.04 7.28 7.27 1nbpA1 PHE 78 HE2 -0.00 0.03 -0.02 -0.04 7.38 7.34 1nbpA1 PHE 78 HZ 0.08 0.02 0.01 -0.04 7.32 7.39 1nbpA1 HIS 79 H -0.30 0.09 0.10 -0.55 8.41 7.76 1nbpA1 HIS 79 HA -0.07 0.14 0.46 -0.75 4.63 4.41 1nbpA1 HIS 79 HB2 -0.11 -0.01 0.11 -0.04 3.26 3.21 1nbpA1 HIS 79 HB3 -0.18 0.01 0.09 -0.04 3.20 3.08 1nbpA1 HIS 79 HD2 -0.10 -0.02 -0.09 -0.04 6.97 6.72 1nbpA1 HIS 79 HE1 -0.46 0.04 -0.01 -0.04 7.75 7.28 1nbpA1 LEU 80 H -0.31 0.10 -0.24 -0.55 8.37 7.38 1nbpA1 LEU 80 HA -0.10 0.15 0.93 -0.75 4.35 4.58 1nbpA1 LEU 80 HB2 -0.07 0.00 -0.00 -0.04 1.64 1.52 1nbpA1 LEU 80 HB3 -0.02 -0.00 -0.15 -0.04 1.64 1.43 1nbpA1 LEU 80 HG -0.59 -0.01 -0.25 -0.04 1.64 0.75 1nbpA1 LEU 80 HD13 -0.14 0.00 -0.07 -0.04 0.93 0.68 1nbpA1 LEU 80 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.79 1nbpA1 ARG 81 H 0.00 0.12 0.13 -0.55 8.46 8.16 1nbpA1 ARG 81 HA 0.04 0.33 0.83 -0.75 4.34 4.78 1nbpA1 PRO 82 HA 0.01 0.04 0.36 -0.51 4.44 4.34 1nbpA1 PRO 82 HB2 -0.01 0.01 0.07 -0.04 2.28 2.32 1nbpA1 PRO 82 HB3 -0.01 0.05 0.07 -0.04 2.02 2.09 1nbpA1 PRO 82 HG2 -0.02 0.17 -0.04 -0.04 2.03 2.10 1nbpA1 PRO 82 HG3 -0.03 0.11 -0.03 -0.04 2.03 2.04 1nbpA1 PRO 82 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1nbpA1 PRO 82 HD3 0.03 0.37 0.29 -0.04 3.65 4.30 1nbpA1 ARG 83 H 0.00 0.19 -0.17 -0.55 8.46 7.93 1nbpA1 ARG 83 HA 0.00 0.07 0.34 -0.75 4.34 3.99 1nbpA1 ARG 83 HB2 -0.00 0.03 0.08 -0.04 1.90 1.97 1nbpA1 ARG 83 HB3 -0.00 0.04 0.08 -0.04 1.80 1.88 1nbpA1 ARG 83 HG2 0.00 -0.06 -0.06 -0.04 1.67 1.52 1nbpA1 ARG 83 HG3 0.00 0.02 -0.29 -0.04 1.67 1.35 1nbpA1 ARG 83 HD2 0.00 0.03 -0.01 -0.04 3.22 3.20 1nbpA1 ARG 83 HD3 0.00 0.01 -0.03 -0.04 3.22 3.16 1nbpA1 ASP 84 H 0.01 0.34 -0.36 -0.55 8.40 7.84 1nbpA1 ASP 84 HA 0.00 0.10 0.55 -0.75 4.63 4.53 1nbpA1 ASP 84 HB2 0.01 0.12 0.16 -0.04 2.71 2.96 1nbpA1 ASP 84 HB3 0.01 0.01 0.03 -0.04 2.70 2.70 1nbpA1 LEU 85 H 0.01 0.35 0.02 -0.55 8.37 8.21 1nbpA1 LEU 85 HA 0.02 0.07 0.52 -0.75 4.35 4.21 1nbpA1 LEU 85 HB2 0.02 0.00 0.05 -0.04 1.64 1.68 1nbpA1 LEU 85 HB3 0.03 0.07 0.05 -0.04 1.64 1.74 1nbpA1 LEU 85 HG 0.03 -0.02 -0.14 -0.04 1.64 1.47 1nbpA1 LEU 85 HD13 0.04 -0.02 0.06 -0.04 0.93 0.97 1nbpA1 LEU 85 HD23 0.05 0.04 -0.04 -0.04 0.89 0.90 1nbpA1 ILE 86 H 0.01 0.59 -0.05 -0.55 8.25 8.25 1nbpA1 ILE 86 HA 0.01 0.05 0.51 -0.75 4.18 4.00 1nbpA1 ILE 86 HB 0.01 0.04 0.05 -0.04 1.89 1.94 1nbpA1 ILE 86 HG12 0.01 0.20 0.09 -0.04 1.49 1.75 1nbpA1 ILE 86 HG13 0.01 -0.05 -0.02 -0.04 1.21 1.11 1nbpA1 ILE 86 HG23 0.01 0.00 -0.07 -0.04 0.93 0.83 1nbpA1 ILE 86 HD13 0.03 -0.00 -0.08 -0.04 0.88 0.79 1nbpA1 SER 87 H 0.00 0.35 -0.33 -0.55 8.46 7.94 1nbpA1 SER 87 HA -0.00 0.01 0.45 -0.75 4.49 4.19 1nbpA1 SER 87 HB2 0.00 0.15 0.24 -0.04 3.95 4.30 1nbpA1 SER 87 HB3 -0.00 -0.06 0.02 -0.04 3.93 3.85 1nbpA1 ASN 88 H 0.00 0.45 -0.18 -0.55 8.53 8.26 1nbpA1 ASN 88 HA -0.00 0.02 0.47 -0.75 4.76 4.49 1nbpA1 ASN 88 HB2 0.01 0.06 0.14 -0.04 2.88 3.06 1nbpA1 ASN 88 HB3 0.02 0.12 0.14 -0.04 2.79 3.02 1nbpA1 ASN 88 HD21 0.04 -0.02 -0.07 -0.04 7.03 6.94 1nbpA1 ASN 88 HD22 0.04 0.03 -0.08 -0.04 7.74 7.69 1nbpA1 ILE 89 H 0.01 0.50 -0.18 -0.55 8.25 8.03 1nbpA1 ILE 89 HA 0.00 -0.00 0.47 -0.75 4.18 3.90 1nbpA1 ILE 89 HB -0.00 0.11 0.19 -0.04 1.89 2.15 1nbpA1 ILE 89 HG12 0.01 -0.04 0.03 -0.04 1.49 1.45 1nbpA1 ILE 89 HG13 0.02 0.05 0.06 -0.04 1.21 1.30 1nbpA1 ILE 89 HG23 -0.04 -0.02 -0.12 -0.04 0.93 0.71 1nbpA1 ILE 89 HD13 0.02 -0.02 -0.14 -0.04 0.88 0.71 1nbpA1 ASN 90 H -0.01 0.72 -0.10 -0.55 8.53 8.59 1nbpA1 ASN 90 HA -0.03 -0.03 0.41 -0.75 4.76 4.37 1nbpA1 ASN 90 HB2 -0.01 0.15 0.14 -0.04 2.88 3.12 1nbpA1 ASN 90 HB3 -0.01 0.07 0.11 -0.04 2.79 2.92 1nbpA1 ASN 90 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.96 1nbpA1 ASN 90 HD22 -0.01 -0.01 -0.03 -0.04 7.74 7.66 1nbpA1 VAL 91 H -0.01 0.62 -0.13 -0.55 8.24 8.17 1nbpA1 VAL 91 HA -0.01 0.01 0.39 -0.75 4.13 3.77 1nbpA1 VAL 91 HB -0.01 0.12 0.17 -0.04 2.12 2.36 1nbpA1 VAL 91 HG13 -0.02 -0.02 -0.10 -0.04 0.97 0.80 1nbpA1 VAL 91 HG23 -0.01 0.04 0.05 -0.04 0.95 0.99 1nbpA1 ILE 92 H -0.01 0.48 -0.15 -0.55 8.25 8.02 1nbpA1 ILE 92 HA -0.00 0.00 0.41 -0.75 4.18 3.83 1nbpA1 ILE 92 HB 0.01 0.10 0.18 -0.04 1.89 2.14 1nbpA1 ILE 92 HG12 -0.01 -0.06 0.04 -0.04 1.49 1.43 1nbpA1 ILE 92 HG13 -0.01 0.02 0.08 -0.04 1.21 1.26 1nbpA1 ILE 92 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.78 1nbpA1 ILE 92 HD13 0.03 -0.01 -0.11 -0.04 0.88 0.74 1nbpA1 VAL 93 H -0.02 0.73 -0.03 -0.55 8.24 8.37 1nbpA1 VAL 93 HA -0.02 -0.02 0.44 -0.75 4.13 3.78 1nbpA1 VAL 93 HB -0.05 0.11 0.14 -0.04 2.12 2.27 1nbpA1 VAL 93 HG13 -0.09 -0.03 -0.11 -0.04 0.97 0.70 1nbpA1 VAL 93 HG23 -0.11 0.01 0.01 -0.04 0.95 0.82 1nbpA1 LEU 94 H -0.01 0.62 -0.16 -0.55 8.37 8.26 1nbpA1 LEU 94 HA -0.01 0.01 0.39 -0.75 4.35 4.00 1nbpA1 LEU 94 HB2 -0.01 0.17 0.18 -0.04 1.64 1.93 1nbpA1 LEU 94 HB3 -0.00 -0.04 -0.03 -0.04 1.64 1.53 1nbpA1 LEU 94 HG -0.01 -0.02 0.04 -0.04 1.64 1.61 1nbpA1 LEU 94 HD13 -0.01 -0.02 -0.06 -0.04 0.93 0.81 1nbpA1 LEU 94 HD23 -0.00 -0.01 0.02 -0.04 0.89 0.85 1nbpA1 GLU 95 H -0.00 0.45 -0.17 -0.55 8.60 8.32 1nbpA1 GLU 95 HA -0.00 0.06 0.56 -0.75 4.29 4.16 1nbpA1 GLU 95 HB2 -0.00 0.06 0.13 -0.04 2.09 2.24 1nbpA1 GLU 95 HB3 -0.00 -0.07 0.04 -0.04 1.99 1.92 1nbpA1 GLU 95 HG2 -0.00 -0.05 0.02 -0.04 2.34 2.26 1nbpA1 GLU 95 HG3 -0.01 0.10 0.04 -0.04 2.34 2.43 1nbpA1 LEU 96 H 0.01 0.44 -0.18 -0.55 8.37 8.09 1nbpA1 LEU 96 HA 0.02 0.05 0.56 -0.75 4.35 4.22 1nbpA1 LEU 96 HB2 0.03 0.11 0.19 -0.04 1.64 1.93 1nbpA1 LEU 96 HB3 0.05 -0.08 -0.03 -0.04 1.64 1.54 1nbpA1 LEU 96 HG 0.03 0.04 -0.00 -0.04 1.64 1.66 1nbpA1 LEU 96 HD13 0.07 -0.04 -0.17 -0.04 0.93 0.75 1nbpA1 LEU 96 HD23 0.03 -0.00 0.03 -0.04 0.89 0.91 1nbpA1 LYS 97 H 0.01 0.62 0.03 -0.55 8.42 8.53 1nbpA1 LYS 97 HA 0.01 -0.05 0.18 -0.75 4.32 3.70 1nbpA1 LYS 97 HB2 0.02 -0.10 0.07 -0.04 1.87 1.81 1nbpA1 LYS 97 HB3 0.01 -0.04 0.09 -0.04 1.79 1.80 1nbpA1 LYS 97 HG2 0.00 0.19 0.02 -0.04 1.46 1.63 1nbpA1 LYS 97 HG3 0.01 0.16 -0.22 -0.04 1.46 1.37 1nbpA1 LYS 97 HD2 0.05 -0.02 -0.08 -0.04 1.69 1.59 1nbpA1 LYS 97 HD3 0.01 -0.12 -0.18 -0.04 1.68 1.35 1nbpA1 LYS 97 HE2 0.02 -0.09 -0.04 -0.04 2.99 2.84 1nbpA1 LYS 97 HE3 0.01 0.05 -0.04 -0.04 2.99 2.98 1nbpA1 GLY 98 H 0.01 0.24 -0.51 -0.55 8.43 7.63 1nbpA1 GLY 98 HA2 0.00 0.09 0.11 -0.51 4.01 3.71 1nbpA1 GLY 98 HA3 0.00 0.06 0.11 -0.51 4.01 3.67 1nbpA1 PHE 103 HA 0.01 -0.10 0.22 -0.75 4.62 4.00 1nbpA1 PHE 103 HB2 0.00 -0.02 0.05 -0.04 3.15 3.14 1nbpA1 PHE 103 HB3 0.00 0.02 0.01 -0.04 3.06 3.05 1nbpA1 PHE 103 HD2 0.03 0.02 -0.12 -0.04 7.28 7.17 1nbpA1 PHE 103 HE2 0.12 -0.04 -0.09 -0.04 7.38 7.33 1nbpA1 PHE 103 HZ 0.22 -0.05 -0.03 -0.04 7.32 7.43 1nbpA1 MET 104 H -0.44 0.11 0.08 -0.55 8.47 7.67 1nbpA1 MET 104 HA -0.26 0.15 0.90 -0.75 4.52 4.56 1nbpA1 MET 104 HB2 -0.19 -0.04 0.11 -0.04 2.15 1.98 1nbpA1 MET 104 HB3 -0.19 0.06 -0.06 -0.04 2.03 1.81 1nbpA1 MET 104 HG2 -0.07 -0.00 0.01 -0.04 2.63 2.53 1nbpA1 MET 104 HG3 -0.09 0.08 -0.04 -0.04 2.56 2.48 1nbpA1 MET 104 HE3 -0.03 -0.00 -0.09 -0.04 2.10 1.93 1nbpA1 CYS 105 H -0.25 0.15 0.07 -0.55 8.50 7.92 1nbpA1 CYS 105 HA -0.32 -0.00 0.35 -0.75 4.58 3.86 1nbpA1 CYS 105 HB2 -0.09 -0.03 -0.09 -0.04 2.97 2.72 1nbpA1 CYS 105 HB3 -0.22 0.02 0.02 -0.04 2.97 2.75 1nbpA1 GLU 106 H -0.13 0.11 0.22 -0.55 8.60 8.25 1nbpA1 GLU 106 HA -0.08 0.18 0.89 -0.75 4.29 4.52 1nbpA1 GLU 106 HB2 -0.01 -0.02 0.19 -0.04 2.09 2.21 1nbpA1 GLU 106 HB3 -0.01 -0.05 0.03 -0.04 1.99 1.92 1nbpA1 GLU 106 HG2 -0.01 0.04 0.07 -0.04 2.34 2.40 1nbpA1 GLU 106 HG3 -0.04 0.05 -0.01 -0.04 2.34 2.30 1nbpA1 TYR 107 H 0.12 0.20 0.12 -0.55 8.29 8.18 1nbpA1 TYR 107 HA 0.09 0.14 0.80 -0.75 4.56 4.84 1nbpA1 TYR 107 HB2 0.06 -0.05 0.04 -0.04 3.06 3.08 1nbpA1 TYR 107 HB3 0.17 0.19 -0.04 -0.04 2.98 3.26 1nbpA1 TYR 107 HD2 0.11 0.08 -0.25 -0.04 7.15 7.05 1nbpA1 TYR 107 HE2 0.13 0.09 -0.15 -0.04 6.85 6.87 1nbpA1 ALA 108 H 0.21 0.67 0.13 -0.55 8.40 8.87 1nbpA1 ALA 108 HA 0.08 0.01 0.61 -0.75 4.34 4.29 1nbpA1 ALA 108 HB3 0.06 0.01 -0.01 -0.04 1.41 1.44 1nbpA1 ASP 109 H 0.06 0.07 0.15 -0.55 8.40 8.12 1nbpA1 ASP 109 HA 0.08 0.11 0.39 -0.75 4.63 4.46 1nbpA1 ASP 109 HB2 0.04 -0.04 0.17 -0.04 2.71 2.84 1nbpA1 ASP 109 HB3 0.03 0.01 -0.03 -0.04 2.70 2.67 1nbpA1 GLU 110 H 0.03 -0.00 -0.03 -0.55 8.60 8.05 1nbpA1 GLU 110 HA -0.01 0.05 0.57 -0.75 4.29 4.14 1nbpA1 GLU 110 HB2 0.01 -0.01 0.06 -0.04 2.09 2.10 1nbpA1 GLU 110 HB3 -0.01 0.10 0.06 -0.04 1.99 2.10 1nbpA1 GLU 110 HG2 0.01 -0.12 0.04 -0.04 2.34 2.24 1nbpA1 GLU 110 HG3 0.00 0.01 0.03 -0.04 2.34 2.35 1nbpA1 THR 111 H -0.08 0.05 0.16 -0.55 8.28 7.87 1nbpA1 THR 111 HA -0.19 0.17 0.72 -0.75 4.39 4.34 1nbpA1 THR 111 HB -0.32 -0.02 0.16 -0.04 4.32 4.10 1nbpA1 THR 111 HG23 -0.57 0.01 -0.03 -0.04 1.22 0.58 1nbpA1 ALA 112 H -0.02 0.57 0.38 -0.55 8.40 8.78 1nbpA1 ALA 112 HA 0.03 0.11 0.74 -0.75 4.34 4.47 1nbpA1 ALA 112 HB3 0.11 -0.01 -0.09 -0.04 1.41 1.37 1nbpA1 THR 113 H 0.06 0.05 0.16 -0.55 8.28 8.01 1nbpA1 THR 113 HA 0.17 0.49 0.72 -0.75 4.39 5.01 1nbpA1 THR 113 HB 0.07 0.03 0.25 -0.04 4.32 4.62 1nbpA1 THR 113 HG23 0.03 0.09 0.11 -0.04 1.22 1.41 1nbpA1 ILE 114 H 0.13 0.35 0.16 -0.55 8.25 8.35 1nbpA1 ILE 114 HA -0.79 0.09 0.39 -0.75 4.18 3.12 1nbpA1 ILE 114 HB 0.01 0.14 0.11 -0.04 1.89 2.11 1nbpA1 ILE 114 HG12 -0.09 -0.02 -0.13 -0.04 1.49 1.21 1nbpA1 ILE 114 HG13 -0.48 -0.05 0.05 -0.04 1.21 0.69 1nbpA1 ILE 114 HG23 0.05 0.01 -0.04 -0.04 0.93 0.91 1nbpA1 ILE 114 HD13 0.02 0.02 -0.02 -0.04 0.88 0.87 1nbpA1 VAL 115 H 0.02 0.11 -0.23 -0.55 8.24 7.59 1nbpA1 VAL 115 HA 0.02 0.12 0.37 -0.75 4.13 3.88 1nbpA1 VAL 115 HB 0.02 -0.03 0.07 -0.04 2.12 2.14 1nbpA1 VAL 115 HG13 0.02 0.02 -0.15 -0.04 0.97 0.81 1nbpA1 VAL 115 HG23 0.02 0.03 -0.03 -0.04 0.95 0.93 1nbpA1 GLU 116 H 0.04 0.10 -0.13 -0.55 8.60 8.07 1nbpA1 GLU 116 HA 0.01 0.08 0.46 -0.75 4.29 4.08 1nbpA1 GLU 116 HB2 0.03 -0.03 0.11 -0.04 2.09 2.15 1nbpA1 GLU 116 HB3 0.05 0.05 0.03 -0.04 1.99 2.08 1nbpA1 GLU 116 HG2 0.01 0.04 0.01 -0.04 2.34 2.36 1nbpA1 GLU 116 HG3 0.00 0.04 -0.04 -0.04 2.34 2.30 1nbpA1 PHE 117 H 0.16 0.51 -0.33 -0.55 8.34 8.12 1nbpA1 PHE 117 HA 0.04 0.05 0.39 -0.75 4.62 4.34 1nbpA1 PHE 117 HB2 0.05 0.02 -0.10 -0.04 3.15 3.07 1nbpA1 PHE 117 HB3 -0.26 0.09 0.06 -0.04 3.06 2.91 1nbpA1 PHE 117 HD2 0.05 0.05 -0.14 -0.04 7.28 7.19 1nbpA1 PHE 117 HE2 0.28 0.06 -0.04 -0.04 7.38 7.64 1nbpA1 PHE 117 HZ 0.06 0.02 -0.05 -0.04 7.32 7.30 1nbpA1 LEU 118 H 0.10 0.50 -0.18 -0.55 8.37 8.24 1nbpA1 LEU 118 HA -0.06 0.03 0.43 -0.75 4.35 3.99 1nbpA1 LEU 118 HB2 0.03 0.09 0.19 -0.04 1.64 1.91 1nbpA1 LEU 118 HB3 0.03 -0.04 0.00 -0.04 1.64 1.60 1nbpA1 LEU 118 HG 0.15 0.11 0.06 -0.04 1.64 1.93 1nbpA1 LEU 118 HD13 0.03 -0.03 -0.11 -0.04 0.93 0.77 1nbpA1 LEU 118 HD23 0.08 0.00 0.02 -0.04 0.89 0.95 1nbpA1 ASN 119 H 0.00 0.63 -0.07 -0.55 8.53 8.55 1nbpA1 ASN 119 HA 0.00 -0.00 0.43 -0.75 4.76 4.43 1nbpA1 ASN 119 HB2 -0.01 0.05 0.17 -0.04 2.88 3.06 1nbpA1 ASN 119 HB3 -0.02 -0.03 -0.02 -0.04 2.79 2.68 1nbpA1 ASN 119 HD21 0.01 -0.03 -0.07 -0.04 7.03 6.89 1nbpA1 ASN 119 HD22 0.01 -0.07 -0.16 -0.04 7.74 7.47 1nbpA1 ARG 120 H -0.11 0.50 -0.35 -0.55 8.46 7.95 1nbpA1 ARG 120 HA -0.15 0.01 0.40 -0.75 4.34 3.85 1nbpA1 ARG 120 HB2 -0.19 0.06 0.10 -0.04 1.90 1.82 1nbpA1 ARG 120 HB3 -0.43 0.17 0.14 -0.04 1.80 1.64 1nbpA1 ARG 120 HG2 -0.54 0.02 -0.04 -0.04 1.67 1.07 1nbpA1 ARG 120 HG3 -0.79 -0.06 -0.24 -0.04 1.67 0.55 1nbpA1 ARG 120 HD2 -0.20 -0.05 0.04 -0.04 3.22 2.98 1nbpA1 ARG 120 HD3 -0.19 0.02 -0.02 -0.04 3.22 2.99 1nbpA1 TRP 121 H -0.12 0.44 -0.15 -0.55 7.97 7.60 1nbpA1 TRP 121 HA -0.03 0.03 0.52 -0.75 4.62 4.40 1nbpA1 TRP 121 HB2 -0.30 0.11 0.11 -0.04 3.23 3.11 1nbpA1 TRP 121 HB3 -0.12 -0.05 0.02 -0.04 3.23 3.03 1nbpA1 TRP 121 HD1 -1.45 0.16 -0.02 -0.04 7.22 5.86 1nbpA1 TRP 121 HE1 -0.10 0.10 -0.05 -0.04 10.20 10.11 1nbpA1 TRP 121 HE3 -0.38 -0.05 0.01 -0.04 7.59 7.13 1nbpA1 TRP 121 HZ2 -0.01 0.04 -0.26 -0.04 7.44 7.17 1nbpA1 TRP 121 HZ3 -1.36 -0.04 -0.16 -0.04 7.13 5.54 1nbpA1 TRP 121 HH2 -0.23 0.18 -0.06 -0.04 7.19 7.04 1nbpA1 ILE 122 H 0.08 0.56 -0.16 -0.55 8.25 8.18 1nbpA1 ILE 122 HA 0.11 0.02 0.58 -0.75 4.18 4.13 1nbpA1 ILE 122 HB 0.04 0.13 0.17 -0.04 1.89 2.18 1nbpA1 ILE 122 HG12 0.05 -0.01 0.02 -0.04 1.49 1.51 1nbpA1 ILE 122 HG13 0.07 -0.01 -0.02 -0.04 1.21 1.20 1nbpA1 ILE 122 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.79 1nbpA1 ILE 122 HD13 0.03 -0.01 -0.28 -0.04 0.88 0.59 1nbpA1 THR 123 H 0.02 0.54 -0.17 -0.55 8.28 8.13 1nbpA1 THR 123 HA 0.01 -0.01 0.38 -0.75 4.39 4.02 1nbpA1 THR 123 HB -0.03 0.17 0.17 -0.04 4.32 4.58 1nbpA1 THR 123 HG23 -0.02 -0.02 -0.05 -0.04 1.22 1.09 1nbpA1 PHE 124 H 0.14 0.51 -0.12 -0.55 8.34 8.32 1nbpA1 PHE 124 HA -0.02 0.06 0.43 -0.75 4.62 4.34 1nbpA1 PHE 124 HB2 -0.16 0.05 0.09 -0.04 3.15 3.08 1nbpA1 PHE 124 HB3 0.17 0.07 0.15 -0.04 3.06 3.42 1nbpA1 PHE 124 HD2 0.17 0.15 -0.21 -0.04 7.28 7.34 1nbpA1 PHE 124 HE2 0.18 -0.11 -0.27 -0.04 7.38 7.14 1nbpA1 PHE 124 HZ 0.15 -0.01 -0.37 -0.04 7.32 7.05 1nbpA1 CYS 125 H 0.29 0.53 -0.26 -0.55 8.50 8.52 1nbpA1 CYS 125 HA -0.02 -0.03 0.35 -0.75 4.58 4.12 1nbpA1 CYS 125 HB2 0.12 0.17 0.24 -0.04 2.97 3.45 1nbpA1 CYS 125 HB3 0.07 -0.03 0.03 -0.04 2.97 2.99 1nbpA1 GLN 126 H 0.02 0.60 -0.07 -0.55 8.47 8.47 1nbpA1 GLN 126 HA -0.02 -0.03 0.36 -0.75 4.36 3.91 1nbpA1 GLN 126 HB2 -0.01 0.09 0.11 -0.04 2.15 2.30 1nbpA1 GLN 126 HB3 -0.01 -0.05 0.02 -0.04 2.02 1.94 1nbpA1 GLN 126 HG2 0.00 -0.07 0.02 -0.04 2.40 2.31 1nbpA1 GLN 126 HG3 0.02 0.26 0.09 -0.04 2.39 2.72 1nbpA1 GLN 126 HE21 0.00 -0.04 -0.07 -0.04 6.97 6.83 1nbpA1 GLN 126 HE22 0.01 0.04 -0.15 -0.04 7.69 7.55 1nbpA1 SER 127 H -0.07 0.61 -0.22 -0.55 8.46 8.23 1nbpA1 SER 127 HA -0.06 -0.00 0.49 -0.75 4.49 4.16 1nbpA1 SER 127 HB2 -0.13 0.16 0.19 -0.04 3.95 4.13 1nbpA1 SER 127 HB3 -0.09 -0.06 0.01 -0.04 3.93 3.75 1nbpA1 ILE 128 H -0.26 0.51 -0.14 -0.55 8.25 7.82 1nbpA1 ILE 128 HA -0.15 0.07 0.50 -0.75 4.18 3.85 1nbpA1 ILE 128 HB -0.24 0.04 0.06 -0.04 1.89 1.71 1nbpA1 ILE 128 HG12 -0.93 0.52 0.03 -0.04 1.49 1.06 1nbpA1 ILE 128 HG13 -0.92 -0.13 -0.19 -0.04 1.21 -0.07 1nbpA1 ILE 128 HG23 -0.12 -0.02 -0.07 -0.04 0.93 0.68 1nbpA1 ILE 128 HD13 -0.34 -0.04 -0.20 -0.04 0.88 0.26 1nbpA1 ILE 129 H -0.09 0.67 0.03 -0.55 8.25 8.31 1nbpA1 ILE 129 HA -0.04 -0.01 0.43 -0.75 4.18 3.81 1nbpA1 ILE 129 HB -0.03 0.12 0.10 -0.04 1.89 2.03 1nbpA1 ILE 129 HG12 -0.01 -0.02 -0.00 -0.04 1.49 1.42 1nbpA1 ILE 129 HG13 -0.03 0.06 0.03 -0.04 1.21 1.23 1nbpA1 ILE 129 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.75 1nbpA1 ILE 129 HD13 -0.00 -0.02 -0.28 -0.04 0.88 0.54 1nbpA1 SER 130 H -0.05 0.40 -0.47 -0.55 8.46 7.80 1nbpA1 SER 130 HA -0.03 -0.03 0.36 -0.75 4.49 4.05 1nbpA1 SER 130 HB2 -0.04 0.22 0.14 -0.04 3.95 4.23 1nbpA1 SER 130 HB3 -0.03 -0.06 0.04 -0.04 3.93 3.84 1nbpA1 THR 131 H -0.05 0.40 -0.36 -0.55 8.28 7.72 1nbpA1 THR 131 HA -0.03 0.11 0.76 -0.75 4.39 4.48 1nbpA1 THR 131 HB -0.03 -0.07 0.19 -0.04 4.32 4.36 1nbpA1 THR 131 HG23 -0.04 0.05 0.07 -0.04 1.22 1.26 1nbpA1 LEU 132 H -0.03 0.37 -0.34 -0.55 8.37 7.82 1nbpA1 LEU 132 HA -0.02 0.16 0.90 -0.75 4.35 4.65 1nbpA1 LEU 132 HB2 -0.02 0.07 0.09 -0.04 1.64 1.73 1nbpA1 LEU 132 HB3 -0.01 -0.08 0.12 -0.04 1.64 1.62 1nbpA1 LEU 132 HG -0.03 0.26 -0.09 -0.04 1.64 1.74 1nbpA1 LEU 132 HD13 -0.02 -0.03 -0.07 -0.04 0.93 0.77 1nbpA1 LEU 132 HD23 -0.02 0.01 -0.10 -0.04 0.89 0.74 1nbpA1 THR 133 H -0.02 0.16 -0.14 -0.55 8.28 7.73 1nbpA1 THR 133 HA -0.01 0.05 0.16 -0.75 4.39 3.83 1nbpA1 THR 133 HB -0.01 0.05 0.05 -0.04 4.32 4.37 1nbpA1 THR 133 HG23 -0.01 -0.01 0.02 -0.04 1.22 1.18