============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. PHE 7 1.000 24.732 -35.699 6.125 -99.200 -91.000 PHE 21 1.000 28.243 -20.482 6.304 -99.200 -91.000 TYR 23 0.840 23.203 -24.024 7.793 -99.200 -91.000 TYR 45 0.840 25.310 -29.491 11.993 -99.200 -91.000 PHE 57 1.000 32.112 -27.714 9.241 -99.200 -91.000 PHE 62 1.000 27.466 -24.696 21.001 -99.200 -91.000 PHE 66 1.000 31.610 -22.699 29.953 -99.200 -91.000 PHE 96 1.000 24.766 -25.260 16.299 -99.200 -91.000 PHE 98 1.000 27.695 -25.313 11.521 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3njhB1 PRO 4 HA 0.00 -0.08 0.24 -0.51 4.44 4.10 3njhB1 PRO 4 HB2 0.00 -0.02 0.04 -0.04 2.28 2.26 3njhB1 PRO 4 HB3 0.00 -0.01 0.01 -0.04 2.02 1.98 3njhB1 PRO 4 HG2 0.00 -0.01 0.03 -0.04 2.03 2.01 3njhB1 PRO 4 HG3 0.00 -0.00 0.04 -0.04 2.03 2.02 3njhB1 PRO 4 HD2 0.00 -0.02 0.04 -0.04 3.68 3.67 3njhB1 PRO 4 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 3njhB1 GLN 5 H 0.00 0.24 0.16 -0.55 8.47 8.33 3njhB1 GLN 5 HA 0.00 0.09 0.66 -0.75 4.36 4.35 3njhB1 GLN 5 HB2 0.00 0.03 0.03 -0.04 2.15 2.18 3njhB1 GLN 5 HB3 0.00 0.10 -0.09 -0.04 2.02 2.00 3njhB1 GLN 5 HG2 0.00 -0.12 -0.13 -0.04 2.40 2.11 3njhB1 GLN 5 HG3 0.00 0.04 -0.11 -0.04 2.39 2.28 3njhB1 GLN 5 HE21 0.00 -0.02 -0.05 -0.04 6.97 6.86 3njhB1 GLN 5 HE22 0.00 0.02 -0.05 -0.04 7.69 7.62 3njhB1 GLY 6 H 0.00 0.06 0.08 -0.55 8.43 8.03 3njhB1 GLY 6 HA2 0.01 0.14 0.81 -0.51 4.01 4.46 3njhB1 GLY 6 HA3 0.01 0.40 0.47 -0.51 4.01 4.38 3njhB1 LEU 7 H 0.01 0.24 0.21 -0.55 8.37 8.29 3njhB1 LEU 7 HA 0.01 0.17 0.91 -0.75 4.35 4.69 3njhB1 LEU 7 HB2 0.01 -0.01 0.16 -0.04 1.64 1.75 3njhB1 LEU 7 HB3 0.01 0.01 -0.12 -0.04 1.64 1.50 3njhB1 LEU 7 HG 0.01 0.03 0.03 -0.04 1.64 1.67 3njhB1 LEU 7 HD13 0.01 -0.00 -0.11 -0.04 0.93 0.78 3njhB1 LEU 7 HD23 0.01 -0.00 0.01 -0.04 0.89 0.86 3njhB1 ALA 8 H 0.01 0.23 0.13 -0.55 8.40 8.23 3njhB1 ALA 8 HA 0.02 0.17 0.94 -0.75 4.34 4.71 3njhB1 ALA 8 HB3 0.02 0.00 0.08 -0.04 1.41 1.48 3njhB1 GLN 9 H 0.01 0.67 0.31 -0.55 8.47 8.91 3njhB1 GLN 9 HA 0.04 0.12 0.80 -0.75 4.36 4.58 3njhB1 GLN 9 HB2 -0.03 0.00 0.14 -0.04 2.15 2.22 3njhB1 GLN 9 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.02 3njhB1 GLN 9 HG2 0.02 0.01 0.00 -0.04 2.40 2.38 3njhB1 GLN 9 HG3 0.01 -0.01 -0.10 -0.04 2.39 2.25 3njhB1 GLN 9 HE21 0.02 0.07 -0.10 -0.04 6.97 6.91 3njhB1 GLN 9 HE22 0.01 -0.00 -0.06 -0.04 7.69 7.60 3njhB1 PHE 10 H 0.11 0.22 0.24 -0.55 8.34 8.36 3njhB1 PHE 10 HA -0.10 0.29 0.99 -0.75 4.62 5.04 3njhB1 PHE 10 HB2 -0.02 0.04 -0.12 -0.04 3.15 3.01 3njhB1 PHE 10 HB3 -0.02 -0.08 0.13 -0.04 3.06 3.04 3njhB1 PHE 10 HD2 -0.00 -0.08 -0.21 -0.04 7.28 6.95 3njhB1 PHE 10 HE2 0.03 -0.00 -0.18 -0.04 7.38 7.18 3njhB1 PHE 10 HZ 0.03 0.00 -0.11 -0.04 7.32 7.21 3njhB1 ILE 11 H -0.77 0.79 0.43 -0.55 8.25 8.15 3njhB1 ILE 11 HA -0.11 0.20 0.83 -0.75 4.18 4.35 3njhB1 ILE 11 HB -0.40 -0.05 0.03 -0.04 1.89 1.43 3njhB1 ILE 11 HG12 -0.28 -0.06 -0.25 -0.04 1.49 0.85 3njhB1 ILE 11 HG13 0.03 -0.01 -0.10 -0.04 1.21 1.08 3njhB1 ILE 11 HG23 0.24 -0.00 -0.17 -0.04 0.93 0.96 3njhB1 ILE 11 HD13 0.00 0.22 -0.01 -0.04 0.88 1.05 3njhB1 LYS 12 H 0.02 0.89 0.36 -0.55 8.42 9.14 3njhB1 LYS 12 HA -0.08 0.13 1.02 -0.75 4.32 4.64 3njhB1 LYS 12 HB2 0.24 -0.01 0.01 -0.04 1.87 2.08 3njhB1 LYS 12 HB3 0.12 0.01 0.16 -0.04 1.79 2.04 3njhB1 LYS 12 HG2 0.04 -0.06 -0.25 -0.04 1.46 1.15 3njhB1 LYS 12 HG3 0.07 0.11 -0.03 -0.04 1.46 1.57 3njhB1 LYS 12 HD2 0.11 0.01 -0.06 -0.04 1.69 1.71 3njhB1 LYS 12 HD3 0.06 -0.02 -0.07 -0.04 1.68 1.61 3njhB1 LYS 12 HE2 0.14 0.02 -0.09 -0.04 2.99 3.02 3njhB1 LYS 12 HE3 0.28 -0.01 -0.06 -0.04 2.99 3.16 3njhB1 VAL 13 H 0.05 0.75 0.26 -0.55 8.24 8.75 3njhB1 VAL 13 HA 0.01 0.12 0.73 -0.75 4.13 4.24 3njhB1 VAL 13 HB 0.07 -0.03 0.08 -0.04 2.12 2.20 3njhB1 VAL 13 HG13 0.01 -0.01 -0.14 -0.04 0.97 0.79 3njhB1 VAL 13 HG23 0.09 0.00 -0.17 -0.04 0.95 0.83 3njhB1 ASN 14 H -0.14 0.75 0.37 -0.55 8.53 8.97 3njhB1 ASN 14 HA -0.11 0.24 0.93 -0.75 4.76 5.06 3njhB1 ASN 14 HB2 -0.10 0.01 0.24 -0.04 2.88 2.99 3njhB1 ASN 14 HB3 -0.08 -0.01 0.03 -0.04 2.79 2.69 3njhB1 ASN 14 HD21 0.03 -0.06 -0.09 -0.04 7.03 6.87 3njhB1 ASN 14 HD22 -0.02 0.21 -0.09 -0.04 7.74 7.79 3njhB1 VAL 15 H -0.20 0.57 0.44 -0.55 8.24 8.49 3njhB1 VAL 15 HA -0.44 0.44 1.09 -0.75 4.13 4.47 3njhB1 VAL 15 HB -0.32 -0.19 0.15 -0.04 2.12 1.72 3njhB1 VAL 15 HG13 -0.70 0.02 -0.10 -0.04 0.97 0.15 3njhB1 VAL 15 HG23 -0.57 0.03 -0.20 -0.04 0.95 0.17 3njhB1 THR 16 H -0.20 0.56 0.32 -0.55 8.28 8.41 3njhB1 THR 16 HA -0.11 0.11 0.65 -0.75 4.39 4.29 3njhB1 THR 16 HB -0.07 0.05 0.06 -0.04 4.32 4.32 3njhB1 THR 16 HG23 -0.07 0.01 -0.09 -0.04 1.22 1.02 3njhB1 LEU 17 H -0.07 0.25 0.07 -0.55 8.37 8.08 3njhB1 LEU 17 HA -0.06 0.26 0.71 -0.75 4.35 4.51 3njhB1 LEU 17 HB2 -0.06 -0.01 0.02 -0.04 1.64 1.55 3njhB1 LEU 17 HB3 -0.04 -0.01 -0.00 -0.04 1.64 1.54 3njhB1 LEU 17 HG -0.03 -0.12 -0.44 -0.04 1.64 1.01 3njhB1 LEU 17 HD13 -0.06 0.02 -0.33 -0.04 0.93 0.52 3njhB1 LEU 17 HD23 -0.03 0.06 -0.08 -0.04 0.89 0.80 3njhB1 GLU 18 H -0.03 0.83 0.13 -0.55 8.60 8.98 3njhB1 GLU 18 HA -0.02 0.10 0.80 -0.75 4.29 4.41 3njhB1 GLU 18 HB2 -0.01 0.08 0.07 -0.04 2.09 2.19 3njhB1 GLU 18 HB3 -0.01 0.00 0.01 -0.04 1.99 1.94 3njhB1 GLU 18 HG2 -0.04 -0.07 -0.47 -0.04 2.34 1.72 3njhB1 GLU 18 HG3 -0.02 0.01 -0.11 -0.04 2.34 2.18 3njhB1 ASN 19 H -0.01 0.18 0.11 -0.55 8.53 8.26 3njhB1 ASN 19 HA -0.01 0.04 0.32 -0.75 4.76 4.36 3njhB1 ASN 19 HB2 -0.00 0.16 0.03 -0.04 2.88 3.03 3njhB1 ASN 19 HB3 -0.00 0.02 0.20 -0.04 2.79 2.96 3njhB1 ASN 19 HD21 -0.00 0.01 -0.06 -0.04 7.03 6.93 3njhB1 ASN 19 HD22 -0.00 0.07 -0.16 -0.04 7.74 7.61 3njhB1 GLY 20 H -0.02 0.01 -0.46 -0.55 8.43 7.42 3njhB1 GLY 20 HA2 -0.02 -0.01 0.19 -0.51 4.01 3.66 3njhB1 GLY 20 HA3 -0.01 0.12 0.30 -0.51 4.01 3.91 3njhB1 GLU 21 H -0.01 0.47 -0.38 -0.55 8.60 8.14 3njhB1 GLU 21 HA -0.00 0.19 0.89 -0.75 4.29 4.61 3njhB1 GLU 21 HB2 0.01 0.05 0.04 -0.04 2.09 2.14 3njhB1 GLU 21 HB3 0.02 0.06 0.04 -0.04 1.99 2.07 3njhB1 GLU 21 HG2 0.00 0.06 -0.14 -0.04 2.34 2.22 3njhB1 GLU 21 HG3 0.01 -0.04 -0.02 -0.04 2.34 2.26 3njhB1 PRO 22 HA -0.11 0.30 0.60 -0.51 4.44 4.72 3njhB1 PRO 22 HB2 -0.19 -0.00 -0.08 -0.04 2.28 1.97 3njhB1 PRO 22 HB3 -0.18 -0.05 0.00 -0.04 2.02 1.75 3njhB1 PRO 22 HG2 0.10 0.05 0.03 -0.04 2.03 2.17 3njhB1 PRO 22 HG3 -0.00 0.01 0.01 -0.04 2.03 2.01 3njhB1 PRO 22 HD2 0.04 0.11 0.19 -0.04 3.68 3.98 3njhB1 PRO 22 HD3 0.00 0.15 0.19 -0.04 3.65 3.95 3njhB1 VAL 23 H -0.17 0.56 0.39 -0.55 8.24 8.47 3njhB1 VAL 23 HA 0.07 0.15 0.81 -0.75 4.13 4.40 3njhB1 VAL 23 HB -0.06 -0.08 0.04 -0.04 2.12 1.98 3njhB1 VAL 23 HG13 -0.00 0.00 -0.12 -0.04 0.97 0.81 3njhB1 VAL 23 HG23 -0.00 0.03 -0.12 -0.04 0.95 0.82 3njhB1 PHE 24 H 0.20 0.19 0.17 -0.55 8.34 8.35 3njhB1 PHE 24 HA -0.23 0.27 0.74 -0.75 4.62 4.64 3njhB1 PHE 24 HB2 -0.09 -0.02 0.14 -0.04 3.15 3.14 3njhB1 PHE 24 HB3 -0.57 0.01 -0.06 -0.04 3.06 2.40 3njhB1 PHE 24 HD2 -0.09 0.01 -0.11 -0.04 7.28 7.05 3njhB1 PHE 24 HE2 0.01 0.06 -0.18 -0.04 7.38 7.22 3njhB1 PHE 24 HZ 0.04 0.01 -0.30 -0.04 7.32 7.02 3njhB1 ILE 25 H -0.27 0.76 0.39 -0.55 8.25 8.58 3njhB1 ILE 25 HA -0.09 0.10 0.82 -0.75 4.18 4.26 3njhB1 ILE 25 HB -0.09 0.01 0.12 -0.04 1.89 1.89 3njhB1 ILE 25 HG12 -0.02 0.00 0.00 -0.04 1.49 1.44 3njhB1 ILE 25 HG13 -0.05 0.10 -0.53 -0.04 1.21 0.69 3njhB1 ILE 25 HG23 -0.01 -0.01 -0.07 -0.04 0.93 0.80 3njhB1 ILE 25 HD13 -0.05 -0.00 -0.12 -0.04 0.88 0.67 3njhB1 TYR 26 H 0.10 0.22 0.21 -0.55 8.29 8.27 3njhB1 TYR 26 HA 0.07 0.38 1.11 -0.75 4.56 5.37 3njhB1 TYR 26 HB2 0.08 -0.01 0.17 -0.04 3.06 3.26 3njhB1 TYR 26 HB3 0.11 0.02 0.05 -0.04 2.98 3.12 3njhB1 TYR 26 HD2 0.09 0.05 -0.05 -0.04 7.15 7.20 3njhB1 TYR 26 HE2 -0.03 0.01 -0.08 -0.04 6.85 6.71 3njhB1 THR 27 H 0.14 0.59 0.38 -0.55 8.28 8.84 3njhB1 THR 27 HA 0.10 0.27 0.93 -0.75 4.39 4.94 3njhB1 THR 27 HB 0.08 -0.08 -0.15 -0.04 4.32 4.13 3njhB1 THR 27 HG23 0.04 -0.01 -0.32 -0.04 1.22 0.89 3njhB1 ASP 28 H 0.09 0.62 0.21 -0.55 8.40 8.77 3njhB1 ASP 28 HA 0.14 0.26 0.79 -0.75 4.63 5.06 3njhB1 ASP 28 HB2 0.09 0.03 0.26 -0.04 2.71 3.05 3njhB1 ASP 28 HB3 0.08 0.10 0.15 -0.04 2.70 2.98 3njhB1 ALA 29 H 0.14 0.19 0.18 -0.55 8.40 8.36 3njhB1 ALA 29 HA 0.16 0.13 0.25 -0.75 4.34 4.12 3njhB1 ALA 29 HB3 -0.08 0.02 0.09 -0.04 1.41 1.40 3njhB1 ASN 30 H 0.05 0.01 -0.20 -0.55 8.53 7.84 3njhB1 ASN 30 HA 0.01 0.28 0.87 -0.75 4.76 5.17 3njhB1 ASN 30 HB2 0.01 0.04 0.18 -0.04 2.88 3.07 3njhB1 ASN 30 HB3 0.00 0.06 0.03 -0.04 2.79 2.83 3njhB1 ASN 30 HD21 0.01 0.01 0.01 -0.04 7.03 7.02 3njhB1 ASN 30 HD22 0.00 0.05 0.01 -0.04 7.74 7.76 3njhB1 GLY 31 H 0.07 0.37 -0.39 -0.55 8.43 7.92 3njhB1 GLY 31 HA2 0.06 0.06 0.17 -0.51 4.01 3.79 3njhB1 GLY 31 HA3 0.03 0.12 0.11 -0.51 4.01 3.77 3njhB1 GLN 32 H 0.05 -0.06 -0.24 -0.55 8.47 7.68 3njhB1 GLN 32 HA 0.04 0.14 0.69 -0.75 4.36 4.47 3njhB1 GLN 32 HB2 0.03 0.02 0.03 -0.04 2.15 2.19 3njhB1 GLN 32 HB3 0.04 -0.11 0.06 -0.04 2.02 1.97 3njhB1 GLN 32 HG2 0.04 0.23 -0.10 -0.04 2.40 2.53 3njhB1 GLN 32 HG3 0.03 -0.01 0.09 -0.04 2.39 2.46 3njhB1 GLN 32 HE21 0.02 0.00 0.01 -0.04 6.97 6.96 3njhB1 GLN 32 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 3njhB1 VAL 33 H 0.04 0.13 0.20 -0.55 8.24 8.07 3njhB1 VAL 33 HA 0.07 0.21 0.66 -0.75 4.13 4.32 3njhB1 VAL 33 HB 0.04 -0.04 0.11 -0.04 2.12 2.19 3njhB1 VAL 33 HG13 0.06 0.03 0.04 -0.04 0.97 1.06 3njhB1 VAL 33 HG23 0.03 -0.00 0.11 -0.04 0.95 1.05 3njhB1 CYS 34 H 0.12 0.59 0.29 -0.55 8.50 8.95 3njhB1 CYS 34 HA 0.06 0.04 0.49 -0.75 4.58 4.41 3njhB1 CYS 34 HB2 0.13 -0.03 0.03 -0.04 2.97 3.06 3njhB1 CYS 34 HB3 0.06 0.04 -0.12 -0.04 2.97 2.91 3njhB1 GLN 35 H 0.04 0.19 0.10 -0.55 8.47 8.24 3njhB1 GLN 35 HA 0.03 0.13 0.89 -0.75 4.36 4.66 3njhB1 GLN 35 HB2 0.02 -0.01 0.17 -0.04 2.15 2.29 3njhB1 GLN 35 HB3 0.02 -0.01 0.04 -0.04 2.02 2.03 3njhB1 GLN 35 HG2 0.04 0.05 -0.39 -0.04 2.40 2.06 3njhB1 GLN 35 HG3 0.03 0.04 0.03 -0.04 2.39 2.45 3njhB1 GLN 35 HE21 0.02 -0.03 -0.01 -0.04 6.97 6.91 3njhB1 GLN 35 HE22 0.03 0.02 -0.06 -0.04 7.69 7.63 3njhB1 GLY 36 H 0.01 0.17 0.09 -0.55 8.43 8.15 3njhB1 GLY 36 HA2 -0.02 0.01 0.28 -0.51 4.01 3.77 3njhB1 GLY 36 HA3 -0.00 0.07 0.28 -0.51 4.01 3.84 3njhB1 ALA 37 H -0.01 0.10 0.17 -0.55 8.40 8.11 3njhB1 ALA 37 HA -0.03 0.06 0.37 -0.75 4.34 3.99 3njhB1 ALA 37 HB3 -0.00 -0.00 -0.02 -0.04 1.41 1.34 3njhB1 ILE 38 H 0.02 0.60 0.39 -0.55 8.25 8.71 3njhB1 ILE 38 HA 0.03 0.15 0.88 -0.75 4.18 4.49 3njhB1 ILE 38 HB 0.09 -0.04 0.13 -0.04 1.89 2.04 3njhB1 ILE 38 HG12 0.04 0.05 -0.04 -0.04 1.49 1.50 3njhB1 ILE 38 HG13 0.06 0.03 -0.02 -0.04 1.21 1.23 3njhB1 ILE 38 HG23 0.04 0.00 -0.13 -0.04 0.93 0.80 3njhB1 ILE 38 HD13 0.12 -0.02 -0.09 -0.04 0.88 0.85 3njhB1 THR 39 H 0.02 0.18 0.11 -0.55 8.28 8.05 3njhB1 THR 39 HA 0.03 0.33 1.10 -0.75 4.39 5.09 3njhB1 THR 39 HB 0.02 -0.05 0.08 -0.04 4.32 4.32 3njhB1 THR 39 HG23 0.01 0.04 -0.09 -0.04 1.22 1.14 3njhB1 VAL 40 H 0.02 0.56 0.17 -0.55 8.24 8.45 3njhB1 VAL 40 HA 0.02 0.06 0.81 -0.75 4.13 4.26 3njhB1 VAL 40 HB 0.02 0.02 0.03 -0.04 2.12 2.15 3njhB1 VAL 40 HG13 0.01 -0.00 -0.08 -0.04 0.97 0.85 3njhB1 VAL 40 HG23 0.03 -0.02 -0.28 -0.04 0.95 0.64 3njhB1 THR 41 H 0.01 0.13 0.08 -0.55 8.28 7.95 3njhB1 THR 41 HA 0.01 0.27 0.91 -0.75 4.39 4.83 3njhB1 THR 41 HB 0.01 0.03 0.14 -0.04 4.32 4.46 3njhB1 THR 41 HG23 0.01 -0.00 -0.08 -0.04 1.22 1.11 3njhB1 GLN 42 H 0.01 0.15 -0.04 -0.55 8.47 8.05 3njhB1 GLN 42 HA 0.00 0.15 0.63 -0.75 4.36 4.40 3njhB1 GLN 42 HB2 0.00 0.08 0.07 -0.04 2.15 2.26 3njhB1 GLN 42 HB3 0.00 0.09 -0.05 -0.04 2.02 2.03 3njhB1 GLN 42 HG2 0.01 -0.18 -0.22 -0.04 2.40 1.97 3njhB1 GLN 42 HG3 0.01 -0.06 -0.04 -0.04 2.39 2.26 3njhB1 GLN 42 HE21 0.00 0.05 0.05 -0.04 6.97 7.03 3njhB1 GLN 42 HE22 0.00 0.06 0.06 -0.04 7.69 7.77 3njhB1 ALA 43 H 0.00 0.10 0.07 -0.55 8.40 8.02 3njhB1 ALA 43 HA 0.00 0.18 0.54 -0.75 4.34 4.30 3njhB1 ALA 43 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 3njhB1 GLY 44 H 0.00 0.51 0.45 -0.55 8.43 8.85 3njhB1 GLY 44 HA2 0.00 -0.01 0.57 -0.51 4.01 4.06 3njhB1 GLY 44 HA3 0.01 0.07 0.36 -0.51 4.01 3.94 3njhB1 THR 45 H 0.01 0.58 0.42 -0.55 8.28 8.74 3njhB1 THR 45 HA 0.00 0.36 1.15 -0.75 4.39 5.15 3njhB1 THR 45 HB 0.01 -0.01 -0.01 -0.04 4.32 4.26 3njhB1 THR 45 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.01 3njhB1 ILE 46 H -0.00 0.55 0.34 -0.55 8.25 8.58 3njhB1 ILE 46 HA -0.08 0.20 0.87 -0.75 4.18 4.42 3njhB1 ILE 46 HB 0.04 -0.08 0.13 -0.04 1.89 1.94 3njhB1 ILE 46 HG12 -0.00 0.02 -0.12 -0.04 1.49 1.35 3njhB1 ILE 46 HG13 -0.00 -0.04 -0.56 -0.04 1.21 0.57 3njhB1 ILE 46 HG23 -0.39 -0.00 -0.23 -0.04 0.93 0.27 3njhB1 ILE 46 HD13 0.07 -0.00 -0.16 -0.04 0.88 0.75 3njhB1 THR 47 H -0.13 0.75 0.27 -0.55 8.28 8.63 3njhB1 THR 47 HA -0.02 0.12 0.92 -0.75 4.39 4.66 3njhB1 THR 47 HB 0.08 0.03 0.19 -0.04 4.32 4.57 3njhB1 THR 47 HG23 0.10 -0.01 -0.15 -0.04 1.22 1.12 3njhB1 TYR 48 H 0.08 0.61 0.40 -0.55 8.29 8.84 3njhB1 TYR 48 HA -0.20 0.33 1.03 -0.75 4.56 4.97 3njhB1 TYR 48 HB2 -0.10 0.05 0.20 -0.04 3.06 3.17 3njhB1 TYR 48 HB3 -0.08 -0.02 -0.04 -0.04 2.98 2.80 3njhB1 TYR 48 HD2 0.05 0.07 -0.14 -0.04 7.15 7.09 3njhB1 TYR 48 HE2 0.08 -0.01 -0.14 -0.04 6.85 6.73 3njhB1 LEU 49 H -0.19 0.57 0.40 -0.55 8.37 8.60 3njhB1 LEU 49 HA 0.19 0.24 1.07 -0.75 4.35 5.09 3njhB1 LEU 49 HB2 0.21 -0.03 -0.01 -0.04 1.64 1.77 3njhB1 LEU 49 HB3 0.07 -0.04 0.14 -0.04 1.64 1.77 3njhB1 LEU 49 HG 0.14 0.02 -0.31 -0.04 1.64 1.44 3njhB1 LEU 49 HD13 0.12 0.02 -0.00 -0.04 0.93 1.03 3njhB1 LEU 49 HD23 0.34 -0.01 -0.06 -0.04 0.89 1.12 3njhB1 LEU 50 H 0.15 0.81 0.39 -0.55 8.37 9.18 3njhB1 LEU 50 HA -0.07 0.08 0.56 -0.75 4.35 4.17 3njhB1 LEU 50 HB2 -0.89 -0.04 0.07 -0.04 1.64 0.75 3njhB1 LEU 50 HB3 -0.23 0.03 0.30 -0.04 1.64 1.70 3njhB1 LEU 50 HG -0.24 -0.09 -0.21 -0.04 1.64 1.06 3njhB1 LEU 50 HD13 -0.36 0.02 -0.08 -0.04 0.93 0.47 3njhB1 LEU 50 HD23 -0.51 -0.01 -0.14 -0.04 0.89 0.19 3njhB1 ASN 51 H -0.07 0.75 0.32 -0.55 8.53 8.99 3njhB1 ASN 51 HA -0.04 0.13 0.84 -0.75 4.76 4.94 3njhB1 ASN 51 HB2 0.01 0.03 0.00 -0.04 2.88 2.89 3njhB1 ASN 51 HB3 -0.03 -0.01 0.10 -0.04 2.79 2.81 3njhB1 ASN 51 HD21 -0.03 0.02 -0.05 -0.04 7.03 6.93 3njhB1 ASN 51 HD22 -0.02 -0.02 -0.01 -0.04 7.74 7.65 3njhB1 ASP 52 H -0.08 0.26 0.02 -0.55 8.40 8.05 3njhB1 ASP 52 HA -0.15 0.11 0.87 -0.75 4.63 4.70 3njhB1 ASP 52 HB2 -0.15 0.10 0.03 -0.04 2.71 2.65 3njhB1 ASP 52 HB3 -0.09 0.08 0.21 -0.04 2.70 2.86 3njhB1 GLN 53 H -0.12 0.68 0.38 -0.55 8.47 8.87 3njhB1 GLN 53 HA -0.06 0.16 0.83 -0.75 4.36 4.53 3njhB1 GLN 53 HB2 -0.08 0.12 0.21 -0.04 2.15 2.36 3njhB1 GLN 53 HB3 -0.06 -0.02 0.21 -0.04 2.02 2.11 3njhB1 GLN 53 HG2 -0.07 -0.00 -0.17 -0.04 2.40 2.11 3njhB1 GLN 53 HG3 -0.06 0.00 -0.03 -0.04 2.39 2.26 3njhB1 GLN 53 HE21 -0.03 0.02 -0.10 -0.04 6.97 6.82 3njhB1 GLN 53 HE22 -0.05 -0.11 -0.40 -0.04 7.69 7.09 3njhB1 THR 54 H -0.10 0.04 -0.20 -0.55 8.28 7.46 3njhB1 THR 54 HA -0.07 0.12 0.35 -0.75 4.39 4.04 3njhB1 THR 54 HB -0.07 0.09 -0.07 -0.04 4.32 4.23 3njhB1 THR 54 HG23 -0.15 0.03 -0.34 -0.04 1.22 0.72 3njhB1 LEU 55 H -0.06 0.15 -0.22 -0.55 8.37 7.70 3njhB1 LEU 55 HA -0.04 0.03 0.29 -0.75 4.35 3.88 3njhB1 LEU 55 HB2 -0.03 0.31 0.24 -0.04 1.64 2.11 3njhB1 LEU 55 HB3 -0.03 -0.01 0.20 -0.04 1.64 1.77 3njhB1 LEU 55 HG -0.03 0.05 -0.19 -0.04 1.64 1.43 3njhB1 LEU 55 HD13 -0.02 0.00 0.01 -0.04 0.93 0.88 3njhB1 LEU 55 HD23 -0.03 -0.01 -0.00 -0.04 0.89 0.81 3njhB1 LYS 56 H -0.05 -0.03 -0.53 -0.55 8.42 7.25 3njhB1 LYS 56 HA -0.03 0.28 0.66 -0.75 4.32 4.48 3njhB1 LYS 56 HB2 -0.05 -0.05 -0.08 -0.04 1.87 1.65 3njhB1 LYS 56 HB3 -0.03 -0.04 0.10 -0.04 1.79 1.78 3njhB1 LYS 56 HG2 -0.04 0.14 -0.23 -0.04 1.46 1.29 3njhB1 LYS 56 HG3 -0.04 0.02 -0.09 -0.04 1.46 1.32 3njhB1 LYS 56 HD2 -0.02 -0.06 -0.03 -0.04 1.69 1.54 3njhB1 LYS 56 HD3 -0.02 0.07 -0.17 -0.04 1.68 1.51 3njhB1 LYS 56 HE2 -0.03 0.01 -0.07 -0.04 2.99 2.86 3njhB1 LYS 56 HE3 -0.02 0.03 -0.03 -0.04 2.99 2.93 3njhB1 GLY 57 H -0.04 0.02 -0.35 -0.55 8.43 7.51 3njhB1 GLY 57 HA2 -0.04 0.06 0.23 -0.51 4.01 3.76 3njhB1 GLY 57 HA3 -0.03 0.06 0.24 -0.51 4.01 3.78 3njhB1 LEU 58 H -0.07 -0.11 -0.08 -0.55 8.37 7.56 3njhB1 LEU 58 HA -0.05 0.42 0.54 -0.75 4.35 4.51 3njhB1 LEU 58 HB2 -0.15 -0.09 0.02 -0.04 1.64 1.38 3njhB1 LEU 58 HB3 -0.11 0.05 -0.04 -0.04 1.64 1.49 3njhB1 LEU 58 HG -0.09 -0.22 -0.12 -0.04 1.64 1.17 3njhB1 LEU 58 HD13 -0.18 -0.00 -0.09 -0.04 0.93 0.61 3njhB1 LEU 58 HD23 -0.04 0.05 -0.17 -0.04 0.89 0.69 3njhB1 LYS 59 H -0.04 0.48 0.26 -0.55 8.42 8.57 3njhB1 LYS 59 HA -0.13 0.18 0.67 -0.75 4.32 4.28 3njhB1 LYS 59 HB2 0.01 -0.09 -0.00 -0.04 1.87 1.75 3njhB1 LYS 59 HB3 0.02 0.05 -0.01 -0.04 1.79 1.80 3njhB1 LYS 59 HG2 -0.03 0.09 -0.08 -0.04 1.46 1.40 3njhB1 LYS 59 HG3 -0.02 0.06 -0.50 -0.04 1.46 0.95 3njhB1 LYS 59 HD2 0.01 -0.05 -0.11 -0.04 1.69 1.50 3njhB1 LYS 59 HD3 0.01 0.08 -0.14 -0.04 1.68 1.59 3njhB1 LYS 59 HE2 0.01 -0.04 -0.06 -0.04 2.99 2.86 3njhB1 LYS 59 HE3 -0.00 -0.02 -0.05 -0.04 2.99 2.88 3njhB1 PHE 60 H -0.19 0.52 0.24 -0.55 8.34 8.36 3njhB1 PHE 60 HA 0.09 0.08 0.65 -0.75 4.62 4.68 3njhB1 PHE 60 HB2 0.07 -0.00 0.03 -0.04 3.15 3.21 3njhB1 PHE 60 HB3 0.10 -0.04 -0.04 -0.04 3.06 3.03 3njhB1 PHE 60 HD2 0.12 -0.01 -0.30 -0.04 7.28 7.05 3njhB1 PHE 60 HE2 -0.08 0.02 -0.15 -0.04 7.38 7.13 3njhB1 PHE 60 HZ -0.22 -0.05 -0.20 -0.04 7.32 6.81 3njhB1 VAL 61 H 0.23 0.63 0.49 -0.55 8.24 9.04 3njhB1 VAL 61 HA 0.12 0.21 0.78 -0.75 4.13 4.49 3njhB1 VAL 61 HB 0.07 -0.01 0.13 -0.04 2.12 2.26 3njhB1 VAL 61 HG13 0.07 0.01 -0.08 -0.04 0.97 0.93 3njhB1 VAL 61 HG23 0.09 -0.01 -0.23 -0.04 0.95 0.75 3njhB1 GLY 62 H 0.18 0.30 0.32 -0.55 8.43 8.67 3njhB1 GLY 62 HA2 0.03 0.02 0.15 -0.51 4.01 3.71 3njhB1 GLY 62 HA3 0.05 0.18 0.72 -0.51 4.01 4.44 3njhB1 VAL 63 H 0.01 0.29 0.14 -0.55 8.24 8.13 3njhB1 VAL 63 HA -0.15 0.13 0.94 -0.75 4.13 4.30 3njhB1 VAL 63 HB -0.05 -0.01 0.04 -0.04 2.12 2.06 3njhB1 VAL 63 HG13 -0.66 0.01 -0.25 -0.04 0.97 0.02 3njhB1 VAL 63 HG23 -0.25 -0.01 -0.24 -0.04 0.95 0.41 3njhB1 GLY 64 H -0.16 0.77 0.29 -0.55 8.43 8.79 3njhB1 GLY 64 HA2 0.06 0.12 0.48 -0.51 4.01 4.17 3njhB1 GLY 64 HA3 -0.03 0.05 0.22 -0.51 4.01 3.73 3njhB1 PHE 65 H 0.15 0.30 0.22 -0.55 8.34 8.46 3njhB1 PHE 65 HA -0.05 0.22 1.01 -0.75 4.62 5.05 3njhB1 PHE 65 HB2 -0.14 0.03 0.04 -0.04 3.15 3.03 3njhB1 PHE 65 HB3 -0.11 -0.16 -0.13 -0.04 3.06 2.62 3njhB1 PHE 65 HD2 -0.09 0.03 -0.17 -0.04 7.28 7.01 3njhB1 PHE 65 HE2 -0.20 -0.04 -0.20 -0.04 7.38 6.90 3njhB1 PHE 65 HZ -0.47 -0.04 -0.17 -0.04 7.32 6.59 3njhB1 VAL 66 H 0.02 0.20 0.18 -0.55 8.24 8.09 3njhB1 VAL 66 HA -0.02 0.18 0.78 -0.75 4.13 4.32 3njhB1 VAL 66 HB -0.01 -0.03 0.10 -0.04 2.12 2.14 3njhB1 VAL 66 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.91 3njhB1 VAL 66 HG23 -0.03 0.01 -0.02 -0.04 0.95 0.86 3njhB1 THR 67 H 0.07 0.03 -0.03 -0.55 8.28 7.79 3njhB1 THR 67 HA -0.08 0.25 0.81 -0.75 4.39 4.61 3njhB1 THR 67 HB -0.01 0.04 0.14 -0.04 4.32 4.45 3njhB1 THR 67 HG23 0.00 0.02 -0.12 -0.04 1.22 1.08 3njhB1 PRO 68 HA -0.43 0.03 0.18 -0.51 4.44 3.71 3njhB1 PRO 68 HB2 -0.64 0.06 0.03 -0.04 2.28 1.69 3njhB1 PRO 68 HB3 -0.31 0.02 0.07 -0.04 2.02 1.77 3njhB1 PRO 68 HG2 -1.87 0.03 -0.06 -0.04 2.03 0.08 3njhB1 PRO 68 HG3 -0.54 0.08 -0.01 -0.04 2.03 1.53 3njhB1 PRO 68 HD2 -0.32 0.18 -0.06 -0.04 3.68 3.44 3njhB1 PRO 68 HD3 -0.19 0.22 -0.56 -0.04 3.65 3.08 3njhB1 PHE 69 H -0.39 0.10 -0.49 -0.55 8.34 7.00 3njhB1 PHE 69 HA -0.08 0.21 0.87 -0.75 4.62 4.86 3njhB1 PHE 69 HB2 -0.03 0.01 0.05 -0.04 3.15 3.14 3njhB1 PHE 69 HB3 -0.04 0.03 0.14 -0.04 3.06 3.15 3njhB1 PHE 69 HD2 -0.04 0.06 -0.08 -0.04 7.28 7.18 3njhB1 PHE 69 HE2 -0.03 0.02 -0.05 -0.04 7.38 7.28 3njhB1 PHE 69 HZ -0.02 0.01 -0.03 -0.04 7.32 7.23 3njhB1 ASP 70 H -0.07 0.38 -0.13 -0.55 8.40 8.04 3njhB1 ASP 70 HA 0.03 0.15 0.49 -0.75 4.63 4.54 3njhB1 ASP 70 HB2 0.02 0.03 0.15 -0.04 2.71 2.86 3njhB1 ASP 70 HB3 0.00 -0.01 0.15 -0.04 2.70 2.80 3njhB1 GLY 71 H -0.04 0.12 -0.25 -0.55 8.43 7.72 3njhB1 GLY 71 HA2 -0.02 0.03 0.10 -0.51 4.01 3.61 3njhB1 GLY 71 HA3 -0.00 0.15 0.25 -0.51 4.01 3.90 3njhB1 ILE 72 H -0.03 -0.04 -0.37 -0.55 8.25 7.26 3njhB1 ILE 72 HA -0.00 0.25 0.30 -0.75 4.18 3.97 3njhB1 ILE 72 HB 0.04 -0.17 -0.03 -0.04 1.89 1.68 3njhB1 ILE 72 HG12 0.02 -0.02 -0.31 -0.04 1.49 1.14 3njhB1 ILE 72 HG13 0.04 -0.08 -0.43 -0.04 1.21 0.70 3njhB1 ILE 72 HG23 0.04 0.01 -0.27 -0.04 0.93 0.67 3njhB1 ILE 72 HD13 0.01 0.05 -0.52 -0.04 0.88 0.38 3njhB1 ILE 73 H -0.03 0.04 -0.04 -0.55 8.25 7.66 3njhB1 ILE 73 HA -0.05 0.15 0.70 -0.75 4.18 4.22 3njhB1 ILE 73 HB -0.26 -0.02 0.01 -0.04 1.89 1.58 3njhB1 ILE 73 HG12 0.10 -0.05 -0.11 -0.04 1.49 1.39 3njhB1 ILE 73 HG13 0.03 -0.01 -0.12 -0.04 1.21 1.07 3njhB1 ILE 73 HG23 -0.13 -0.01 -0.15 -0.04 0.93 0.59 3njhB1 ILE 73 HD13 0.01 0.01 -0.28 -0.04 0.88 0.58 3njhB1 ASP 74 H -0.07 0.68 0.41 -0.55 8.40 8.87 3njhB1 ASP 74 HA -0.09 0.21 0.88 -0.75 4.63 4.88 3njhB1 ASP 74 HB2 -0.04 -0.02 0.01 -0.04 2.71 2.62 3njhB1 ASP 74 HB3 -0.04 0.01 0.07 -0.04 2.70 2.70 3njhB1 ALA 75 H -0.09 0.24 0.20 -0.55 8.40 8.20 3njhB1 ALA 75 HA -0.07 0.10 0.35 -0.75 4.34 3.96 3njhB1 ALA 75 HB3 -0.03 0.04 -0.00 -0.04 1.41 1.38 3njhB1 VAL 76 H -0.05 0.26 0.17 -0.55 8.24 8.06 3njhB1 VAL 76 HA -0.04 0.33 1.17 -0.75 4.13 4.83 3njhB1 VAL 76 HB -0.03 0.00 0.14 -0.04 2.12 2.19 3njhB1 VAL 76 HG13 -0.03 -0.02 -0.19 -0.04 0.97 0.69 3njhB1 VAL 76 HG23 -0.04 -0.01 -0.07 -0.04 0.95 0.78 3njhB1 THR 77 H -0.01 0.61 0.35 -0.55 8.28 8.68 3njhB1 THR 77 HA 0.01 0.18 0.86 -0.75 4.39 4.69 3njhB1 THR 77 HB 0.00 -0.00 -0.06 -0.04 4.32 4.22 3njhB1 THR 77 HG23 0.02 -0.02 -0.13 -0.04 1.22 1.05 3njhB1 ILE 78 H 0.03 0.29 0.17 -0.55 8.25 8.18 3njhB1 ILE 78 HA 0.05 0.20 0.99 -0.75 4.18 4.67 3njhB1 ILE 78 HB 0.06 0.01 -0.02 -0.04 1.89 1.89 3njhB1 ILE 78 HG12 0.02 0.01 -0.37 -0.04 1.49 1.11 3njhB1 ILE 78 HG13 0.02 -0.07 -0.40 -0.04 1.21 0.72 3njhB1 ILE 78 HG23 0.12 0.05 -0.01 -0.04 0.93 1.05 3njhB1 ILE 78 HD13 0.05 -0.02 -0.30 -0.04 0.88 0.58 3njhB1 SER 79 H 0.10 0.46 0.24 -0.55 8.46 8.71 3njhB1 SER 79 HA 0.05 0.16 0.77 -0.75 4.49 4.72 3njhB1 SER 79 HB2 0.06 0.01 0.15 -0.04 3.95 4.13 3njhB1 SER 79 HB3 0.08 0.08 0.10 -0.04 3.93 4.15 3njhB1 SER 80 H 0.04 0.16 0.19 -0.55 8.46 8.31 3njhB1 SER 80 HA 0.04 0.15 0.38 -0.75 4.49 4.30 3njhB1 SER 80 HB2 0.03 0.06 0.09 -0.04 3.95 4.09 3njhB1 SER 80 HB3 0.03 0.02 0.16 -0.04 3.93 4.10 3njhB1 ASP 81 H 0.05 -0.04 -0.26 -0.55 8.40 7.60 3njhB1 ASP 81 HA 0.03 0.26 0.78 -0.75 4.63 4.95 3njhB1 ASP 81 HB2 0.02 0.08 0.15 -0.04 2.71 2.92 3njhB1 ASP 81 HB3 0.03 0.01 0.06 -0.04 2.70 2.76 3njhB1 GLY 82 H 0.08 0.52 -0.24 -0.55 8.43 8.24 3njhB1 GLY 82 HA2 0.15 0.19 0.38 -0.51 4.01 4.22 3njhB1 GLY 82 HA3 0.07 0.11 0.34 -0.51 4.01 4.02 3njhB1 MET 83 H 0.09 -0.04 -0.31 -0.55 8.47 7.66 3njhB1 MET 83 HA -0.01 0.18 0.82 -0.75 4.52 4.76 3njhB1 MET 83 HB2 0.07 -0.09 0.06 -0.04 2.15 2.15 3njhB1 MET 83 HB3 0.06 0.02 0.13 -0.04 2.03 2.20 3njhB1 MET 83 HG2 0.02 0.14 -0.09 -0.04 2.63 2.65 3njhB1 MET 83 HG3 0.02 -0.02 0.03 -0.04 2.56 2.54 3njhB1 MET 83 HE3 -0.06 0.07 -0.04 -0.04 2.10 2.02 3njhB1 LEU 84 H 0.20 0.02 0.08 -0.55 8.37 8.12 3njhB1 LEU 84 HA 0.32 0.42 1.14 -0.75 4.35 5.48 3njhB1 LEU 84 HB2 0.12 -0.15 0.03 -0.04 1.64 1.59 3njhB1 LEU 84 HB3 0.11 0.05 -0.06 -0.04 1.64 1.71 3njhB1 LEU 84 HG 0.16 0.12 0.00 -0.04 1.64 1.88 3njhB1 LEU 84 HD13 0.12 -0.07 -0.37 -0.04 0.93 0.57 3njhB1 LEU 84 HD23 0.12 -0.00 -0.09 -0.04 0.89 0.88 3njhB1 VAL 85 H 0.03 0.58 0.37 -0.55 8.24 8.66 3njhB1 VAL 85 HA -0.00 0.25 0.96 -0.75 4.13 4.59 3njhB1 VAL 85 HB -0.14 0.01 -0.13 -0.04 2.12 1.83 3njhB1 VAL 85 HG13 -0.09 0.02 -0.08 -0.04 0.97 0.77 3njhB1 VAL 85 HG23 -1.09 -0.02 -0.06 -0.04 0.95 -0.26 3njhB1 GLN 86 H 0.01 0.71 0.40 -0.55 8.47 9.04 3njhB1 GLN 86 HA 0.07 0.33 1.17 -0.75 4.36 5.18 3njhB1 GLN 86 HB2 0.02 -0.07 -0.00 -0.04 2.15 2.05 3njhB1 GLN 86 HB3 0.02 0.05 -0.05 -0.04 2.02 2.00 3njhB1 GLN 86 HG2 0.04 -0.01 -0.06 -0.04 2.40 2.33 3njhB1 GLN 86 HG3 0.05 -0.09 -0.36 -0.04 2.39 1.94 3njhB1 GLN 86 HE21 0.04 0.02 -0.10 -0.04 6.97 6.89 3njhB1 GLN 86 HE22 0.05 -0.00 -0.11 -0.04 7.69 7.59 3njhB1 LEU 87 H 0.04 0.58 0.37 -0.55 8.37 8.82 3njhB1 LEU 87 HA -0.04 0.24 1.02 -0.75 4.35 4.81 3njhB1 LEU 87 HB2 0.02 -0.05 0.13 -0.04 1.64 1.70 3njhB1 LEU 87 HB3 -0.06 0.01 0.03 -0.04 1.64 1.57 3njhB1 LEU 87 HG 0.08 0.03 -0.14 -0.04 1.64 1.57 3njhB1 LEU 87 HD13 -0.57 -0.01 -0.14 -0.04 0.93 0.17 3njhB1 LEU 87 HD23 -0.22 0.03 -0.21 -0.04 0.89 0.45 3njhB1 VAL 88 H -0.04 0.65 0.36 -0.55 8.24 8.66 3njhB1 VAL 88 HA -0.01 0.32 1.12 -0.75 4.13 4.82 3njhB1 VAL 88 HB -0.02 -0.08 0.07 -0.04 2.12 2.05 3njhB1 VAL 88 HG13 -0.01 0.01 -0.17 -0.04 0.97 0.76 3njhB1 VAL 88 HG23 -0.01 0.03 -0.24 -0.04 0.95 0.68 3njhB1 ASP 89 H -0.01 0.68 0.31 -0.55 8.40 8.83 3njhB1 ASP 89 HA -0.02 0.12 1.08 -0.75 4.63 5.06 3njhB1 ASP 89 HB2 -0.00 -0.04 0.00 -0.04 2.71 2.63 3njhB1 ASP 89 HB3 0.00 -0.02 0.22 -0.04 2.70 2.86 3njhB1 LEU 90 H -0.02 0.20 0.08 -0.55 8.37 8.09 3njhB1 LEU 90 HA -0.01 0.14 0.72 -0.75 4.35 4.44 3njhB1 LEU 90 HB2 -0.02 0.03 0.01 -0.04 1.64 1.63 3njhB1 LEU 90 HB3 -0.01 0.02 0.14 -0.04 1.64 1.75 3njhB1 LEU 90 HG -0.02 -0.09 -0.30 -0.04 1.64 1.19 3njhB1 LEU 90 HD13 -0.02 0.02 -0.10 -0.04 0.93 0.78 3njhB1 LEU 90 HD23 -0.01 0.01 -0.07 -0.04 0.89 0.78 3njhB1 ASP 91 H -0.01 0.21 -0.10 -0.55 8.40 7.96 3njhB1 ASP 91 HA -0.00 0.14 0.52 -0.75 4.63 4.53 3njhB1 ASP 91 HB2 -0.01 -0.04 0.18 -0.04 2.71 2.80 3njhB1 ASP 91 HB3 -0.01 0.11 -0.26 -0.04 2.70 2.50 3njhB1 LYS 92 H -0.00 0.14 0.09 -0.55 8.42 8.09 3njhB1 LYS 92 HA 0.00 0.23 0.62 -0.75 4.32 4.42 3njhB1 LYS 92 HB2 0.00 0.03 0.13 -0.04 1.87 2.00 3njhB1 LYS 92 HB3 0.00 0.02 0.01 -0.04 1.79 1.77 3njhB1 LYS 92 HG2 -0.00 0.01 0.01 -0.04 1.46 1.44 3njhB1 LYS 92 HG3 -0.00 -0.09 0.08 -0.04 1.46 1.40 3njhB1 LYS 92 HD2 -0.00 0.01 -0.09 -0.04 1.69 1.57 3njhB1 LYS 92 HD3 -0.00 0.02 -0.05 -0.04 1.68 1.61 3njhB1 LYS 92 HE2 -0.00 -0.01 0.00 -0.04 2.99 2.94 3njhB1 LYS 92 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3njhB1 THR 93 H -0.00 0.02 -0.22 -0.55 8.28 7.53 3njhB1 THR 93 HA 0.00 0.06 0.47 -0.75 4.39 4.17 3njhB1 THR 93 HB -0.00 0.16 -0.00 -0.04 4.32 4.43 3njhB1 THR 93 HG23 0.00 0.02 -0.16 -0.04 1.22 1.05 3njhB1 PRO 94 HA 0.01 0.21 0.68 -0.51 4.44 4.83 3njhB1 PRO 94 HB2 0.01 -0.07 -0.06 -0.04 2.28 2.11 3njhB1 PRO 94 HB3 0.01 0.13 -0.16 -0.04 2.02 1.95 3njhB1 PRO 94 HG2 0.01 -0.03 0.04 -0.04 2.03 2.00 3njhB1 PRO 94 HG3 0.00 -0.06 0.08 -0.04 2.03 2.01 3njhB1 PRO 94 HD2 0.00 -0.00 0.24 -0.04 3.68 3.89 3njhB1 PRO 94 HD3 0.00 0.35 0.32 -0.04 3.65 4.28 3njhB1 GLY 95 H 0.01 0.65 0.31 -0.55 8.43 8.86 3njhB1 GLY 95 HA2 0.01 -0.02 0.21 -0.51 4.01 3.71 3njhB1 GLY 95 HA3 0.01 0.17 0.80 -0.51 4.01 4.48 3njhB1 THR 96 H 0.02 0.30 0.22 -0.55 8.28 8.27 3njhB1 THR 96 HA 0.03 0.34 1.08 -0.75 4.39 5.08 3njhB1 THR 96 HB 0.01 -0.03 0.06 -0.04 4.32 4.32 3njhB1 THR 96 HG23 0.01 -0.00 -0.12 -0.04 1.22 1.06 3njhB1 THR 97 H 0.06 0.65 0.39 -0.55 8.28 8.84 3njhB1 THR 97 HA 0.07 0.16 0.81 -0.75 4.39 4.68 3njhB1 THR 97 HB 0.11 0.03 -0.15 -0.04 4.32 4.26 3njhB1 THR 97 HG23 0.24 -0.02 -0.14 -0.04 1.22 1.26 3njhB1 LYS 98 H 0.05 0.18 0.23 -0.55 8.42 8.32 3njhB1 LYS 98 HA -0.11 0.36 0.83 -0.75 4.32 4.64 3njhB1 LYS 98 HB2 -0.21 -0.00 0.05 -0.04 1.87 1.67 3njhB1 LYS 98 HB3 -0.11 0.02 -0.04 -0.04 1.79 1.61 3njhB1 LYS 98 HG2 -0.03 -0.08 0.01 -0.04 1.46 1.32 3njhB1 LYS 98 HG3 -0.08 -0.03 -0.06 -0.04 1.46 1.24 3njhB1 LYS 98 HD2 -0.05 0.01 -0.05 -0.04 1.69 1.56 3njhB1 LYS 98 HD3 -0.08 0.03 -0.05 -0.04 1.68 1.54 3njhB1 LYS 98 HE2 -0.10 0.04 -0.12 -0.04 2.99 2.78 3njhB1 LYS 98 HE3 -0.06 -0.04 -0.15 -0.04 2.99 2.71 3njhB1 PHE 99 H -0.59 0.41 0.31 -0.55 8.34 7.91 3njhB1 PHE 99 HA -0.59 0.22 0.84 -0.75 4.62 4.33 3njhB1 PHE 99 HB2 -1.20 0.10 -0.05 -0.04 3.15 1.95 3njhB1 PHE 99 HB3 -1.96 0.02 -0.34 -0.04 3.06 0.74 3njhB1 PHE 99 HD2 -0.71 -0.01 -0.41 -0.04 7.28 6.11 3njhB1 PHE 99 HE2 -0.71 0.00 -0.25 -0.04 7.38 6.38 3njhB1 PHE 99 HZ -0.11 0.02 -0.18 -0.04 7.32 7.01 3njhB1 GLN 100 H -0.28 0.58 0.31 -0.55 8.47 8.53 3njhB1 GLN 100 HA -0.36 0.10 0.78 -0.75 4.36 4.12 3njhB1 GLN 100 HB2 -0.15 -0.04 0.02 -0.04 2.15 1.94 3njhB1 GLN 100 HB3 -0.14 0.11 0.04 -0.04 2.02 2.00 3njhB1 GLN 100 HG2 -0.18 0.12 -0.29 -0.04 2.40 2.00 3njhB1 GLN 100 HG3 -0.21 -0.16 -0.39 -0.04 2.39 1.59 3njhB1 GLN 100 HE21 -0.06 -0.09 -0.06 -0.04 6.97 6.71 3njhB1 GLN 100 HE22 -0.10 0.62 0.01 -0.04 7.69 8.18 3njhB1 PHE 101 H -0.06 0.11 0.15 -0.55 8.34 7.99 3njhB1 PHE 101 HA -0.01 0.12 0.77 -0.75 4.62 4.75 3njhB1 PHE 101 HB2 -0.01 -0.06 0.07 -0.04 3.15 3.12 3njhB1 PHE 101 HB3 0.28 0.08 -0.03 -0.04 3.06 3.34 3njhB1 PHE 101 HD2 -0.16 0.03 -0.00 -0.04 7.28 7.11 3njhB1 PHE 101 HE2 -0.53 0.02 -0.10 -0.04 7.38 6.73 3njhB1 PHE 101 HZ -1.83 0.01 -0.13 -0.04 7.32 5.33 3njhB1 VAL 102 H 0.21 0.53 0.36 -0.55 8.24 8.79 3njhB1 VAL 102 HA 0.12 0.37 0.95 -0.75 4.13 4.82 3njhB1 VAL 102 HB 0.10 -0.08 -0.06 -0.04 2.12 2.04 3njhB1 VAL 102 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 3njhB1 VAL 102 HG23 0.02 0.01 -0.24 -0.04 0.95 0.69 3njhB1 LEU 103 H 0.14 0.73 0.30 -0.55 8.37 8.99 3njhB1 LEU 103 HA 0.15 0.14 1.13 -0.75 4.35 5.02 3njhB1 LEU 103 HB2 0.12 -0.06 -0.05 -0.04 1.64 1.60 3njhB1 LEU 103 HB3 0.03 0.11 -0.03 -0.04 1.64 1.71 3njhB1 LEU 103 HG 0.28 0.03 -0.39 -0.04 1.64 1.52 3njhB1 LEU 103 HD13 0.38 -0.03 -0.39 -0.04 0.93 0.85 3njhB1 LEU 103 HD23 -0.23 -0.02 -0.27 -0.04 0.89 0.33 3njhB1 SER 104 H 0.06 0.45 0.26 -0.55 8.46 8.68 3njhB1 SER 104 HA 0.04 0.13 0.80 -0.75 4.49 4.71 3njhB1 SER 104 HB2 0.02 0.08 0.10 -0.04 3.95 4.12 3njhB1 SER 104 HB3 0.04 -0.03 0.08 -0.04 3.93 3.97 3njhB1 ASN 105 H 0.01 0.39 0.23 -0.55 8.53 8.61 3njhB1 ASN 105 HA -0.01 0.27 0.60 -0.75 4.76 4.86 3njhB1 ASN 105 HB2 -0.01 0.11 0.12 -0.04 2.88 3.06 3njhB1 ASN 105 HB3 0.00 -0.02 -0.24 -0.04 2.79 2.49 3njhB1 ASN 105 HD21 0.01 -0.08 -0.11 -0.04 7.03 6.81 3njhB1 ASN 105 HD22 0.02 0.03 -0.10 -0.04 7.74 7.65 3njhB1 THR 106 H -0.01 0.51 0.21 -0.55 8.28 8.44 3njhB1 THR 106 HA -0.00 0.20 0.82 -0.75 4.39 4.66 3njhB1 THR 106 HB -0.01 -0.01 0.11 -0.04 4.32 4.37 3njhB1 THR 106 HG23 -0.01 0.03 -0.02 -0.04 1.22 1.18 3njhB1 ALA 107 H -0.01 0.06 -0.05 -0.55 8.40 7.85 3njhB1 ALA 107 HA -0.00 0.14 0.63 -0.75 4.34 4.35 3njhB1 ALA 107 HB3 -0.01 -0.01 0.04 -0.04 1.41 1.39 3njhB1 ASN 108 H 0.00 0.13 -0.08 -0.55 8.53 8.04 3njhB1 ASN 108 HA 0.00 0.15 0.35 -0.75 4.76 4.51 3njhB1 ASN 108 HB2 0.01 -0.08 0.18 -0.04 2.88 2.94 3njhB1 ASN 108 HB3 0.00 0.14 -0.12 -0.04 2.79 2.77 3njhB1 ASN 108 HD21 0.01 0.04 -0.06 -0.04 7.03 6.97 3njhB1 ASN 108 HD22 0.00 0.04 -0.07 -0.04 7.74 7.68 3njhB1 THR 109 H 0.01 0.10 0.12 -0.55 8.28 7.96 3njhB1 THR 109 HA 0.01 0.23 0.61 -0.75 4.39 4.50 3njhB1 THR 109 HB 0.01 0.01 0.13 -0.04 4.32 4.43 3njhB1 THR 109 HG23 0.01 0.01 -0.07 -0.04 1.22 1.13 3njhB1 LEU 110 H 0.01 -0.03 -0.09 -0.55 8.37 7.72 3njhB1 LEU 110 HA 0.02 0.07 0.69 -0.75 4.35 4.37 3njhB1 LEU 110 HB2 0.02 -0.04 -0.00 -0.04 1.64 1.57 3njhB1 LEU 110 HB3 0.02 0.15 -0.02 -0.04 1.64 1.74 3njhB1 LEU 110 HG 0.01 0.03 0.03 -0.04 1.64 1.67 3njhB1 LEU 110 HD13 0.01 -0.02 -0.02 -0.04 0.93 0.86 3njhB1 LEU 110 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3njhB1 LEU 111 H 0.03 0.07 0.14 -0.55 8.37 8.06 3njhB1 LEU 111 HA 0.04 0.16 0.65 -0.75 4.35 4.45 3njhB1 LEU 111 HB2 0.04 -0.06 0.03 -0.04 1.64 1.60 3njhB1 LEU 111 HB3 0.05 0.05 -0.00 -0.04 1.64 1.70 3njhB1 LEU 111 HG 0.03 -0.00 0.01 -0.04 1.64 1.63 3njhB1 LEU 111 HD13 0.04 -0.01 -0.08 -0.04 0.93 0.83 3njhB1 LEU 111 HD23 0.04 0.00 -0.14 -0.04 0.89 0.75 3njhB1 VAL 112 H 0.07 1.04 0.41 -0.55 8.24 9.22 3njhB1 VAL 112 HA 0.07 0.13 0.77 -0.75 4.13 4.35 3njhB1 VAL 112 HB 0.13 -0.09 0.02 -0.04 2.12 2.14 3njhB1 VAL 112 HG13 0.17 -0.00 -0.10 -0.04 0.97 1.00 3njhB1 VAL 112 HG23 0.04 0.02 -0.20 -0.04 0.95 0.77 3njhB1 LEU 113 H 0.07 0.23 0.13 -0.55 8.37 8.25 3njhB1 LEU 113 HA 0.04 0.38 0.88 -0.75 4.35 4.90 3njhB1 LEU 113 HB2 -0.00 -0.03 -0.01 -0.04 1.64 1.55 3njhB1 LEU 113 HB3 -0.04 0.10 -0.03 -0.04 1.64 1.63 3njhB1 LEU 113 HG 0.02 -0.04 -0.31 -0.04 1.64 1.28 3njhB1 LEU 113 HD13 -0.01 -0.01 -0.08 -0.04 0.93 0.80 3njhB1 LEU 113 HD23 0.01 0.01 -0.05 -0.04 0.89 0.82 3njhB1 SER 114 H -0.13 0.33 0.15 -0.55 8.46 8.26 3njhB1 SER 114 HA -0.89 0.12 0.58 -0.75 4.49 3.55 3njhB1 SER 114 HB2 -0.38 0.06 0.01 -0.04 3.95 3.60 3njhB1 SER 114 HB3 -1.17 0.00 0.08 -0.04 3.93 2.80 3njhB1 PRO 115 HA -0.06 0.12 0.34 -0.51 4.44 4.34 3njhB1 PRO 115 HB2 -0.01 0.02 -0.01 -0.04 2.28 2.24 3njhB1 PRO 115 HB3 0.01 0.06 0.09 -0.04 2.02 2.14 3njhB1 PRO 115 HG2 0.02 -0.01 0.14 -0.04 2.03 2.13 3njhB1 PRO 115 HG3 0.07 0.08 0.12 -0.04 2.03 2.26 3njhB1 PRO 115 HD2 -0.18 0.01 0.24 -0.04 3.68 3.71 3njhB1 PRO 115 HD3 0.01 0.24 0.25 -0.04 3.65 4.11 3njhB1 ASP 116 H -0.06 0.08 -0.05 -0.55 8.40 7.82 3njhB1 ASP 116 HA -0.07 0.21 0.61 -0.75 4.63 4.63 3njhB1 ASP 116 HB2 0.01 -0.06 0.10 -0.04 2.71 2.72 3njhB1 ASP 116 HB3 -0.04 0.07 -0.07 -0.04 2.70 2.62 3njhB1 PRO 117 HA -0.35 0.21 0.38 -0.51 4.44 4.17 3njhB1 PRO 117 HB2 -0.19 -0.03 -0.04 -0.04 2.28 1.98 3njhB1 PRO 117 HB3 -0.23 -0.06 -0.01 -0.04 2.02 1.67 3njhB1 PRO 117 HG2 -0.11 0.01 0.04 -0.04 2.03 1.93 3njhB1 PRO 117 HG3 -0.13 0.08 0.01 -0.04 2.03 1.94 3njhB1 PRO 117 HD2 -0.10 0.05 0.16 -0.04 3.68 3.74 3njhB1 PRO 117 HD3 -0.09 0.29 0.31 -0.04 3.65 4.12 3njhB1 GLN 118 H -0.81 0.54 0.39 -0.55 8.47 8.04 3njhB1 GLN 118 HA -0.40 0.00 0.63 -0.75 4.36 3.84 3njhB1 GLN 118 HB2 -0.80 0.00 0.09 -0.04 2.15 1.40 3njhB1 GLN 118 HB3 -2.25 -0.04 0.07 -0.04 2.02 -0.25 3njhB1 GLN 118 HG2 -0.20 -0.05 -0.17 -0.04 2.40 1.94 3njhB1 GLN 118 HG3 -0.27 0.02 -0.03 -0.04 2.39 2.07 3njhB1 GLN 118 HE21 -0.41 -0.03 -0.04 -0.04 6.97 6.45 3njhB1 GLN 118 HE22 -0.34 0.04 0.02 -0.04 7.69 7.37 3njhB1 ILE 119 H -0.19 0.24 0.15 -0.55 8.25 7.90 3njhB1 ILE 119 HA -0.11 0.00 1.04 -0.75 4.18 4.36 3njhB1 ILE 119 HB -0.07 0.00 0.05 -0.04 1.89 1.82 3njhB1 ILE 119 HG12 -0.07 0.05 -0.10 -0.04 1.49 1.33 3njhB1 ILE 119 HG13 -0.13 0.00 -0.30 -0.04 1.21 0.74 3njhB1 ILE 119 HG23 -0.02 -0.04 -0.24 -0.04 0.93 0.59 3njhB1 ILE 119 HD13 -0.05 -0.01 -0.08 -0.04 0.88 0.71 3njhB1 ILE 120 H 0.06 0.75 0.34 -0.55 8.25 8.84 3njhB1 ILE 120 HA 0.07 0.34 1.00 -0.75 4.18 4.84 3njhB1 ILE 120 HB 0.15 -0.08 0.03 -0.04 1.89 1.95 3njhB1 ILE 120 HG12 0.19 0.05 -0.10 -0.04 1.49 1.60 3njhB1 ILE 120 HG13 0.38 -0.10 -0.43 -0.04 1.21 1.02 3njhB1 ILE 120 HG23 0.07 0.02 -0.26 -0.04 0.93 0.72 3njhB1 ILE 120 HD13 0.16 -0.01 -0.19 -0.04 0.88 0.81 3njhB1 ASN 121 H 0.03 0.70 0.26 -0.55 8.53 8.97 3njhB1 ASN 121 HA 0.02 0.22 1.07 -0.75 4.76 5.32 3njhB1 ASN 121 HB2 0.02 -0.03 0.11 -0.04 2.88 2.94 3njhB1 ASN 121 HB3 0.01 0.04 -0.02 -0.04 2.79 2.78 3njhB1 ASN 121 HD21 -0.00 -0.04 -0.14 -0.04 7.03 6.80 3njhB1 ASN 121 HD22 0.01 0.11 -0.06 -0.04 7.74 7.76 3njhB1 ARG 122 H 0.02 0.78 0.21 -0.55 8.46 8.92 3njhB1 ARG 122 HA 0.02 0.35 0.88 -0.75 4.34 4.84 3njhB1 ARG 122 HB2 0.02 -0.15 -0.06 -0.04 1.90 1.68 3njhB1 ARG 122 HB3 0.02 -0.16 0.23 -0.04 1.80 1.85 3njhB1 ARG 122 HG2 0.02 -0.11 -0.05 -0.04 1.67 1.48 3njhB1 ARG 122 HG3 0.01 0.13 -0.07 -0.04 1.67 1.70 3njhB1 ARG 122 HD2 0.01 -0.02 -0.29 -0.04 3.22 2.88 3njhB1 ARG 122 HD3 0.01 0.24 -0.04 -0.04 3.22 3.38 3njhB1 PRO 123 HA 0.01 -0.03 0.37 -0.51 4.44 4.28 3njhB1 PRO 123 HB2 0.01 0.09 -0.00 -0.04 2.28 2.34 3njhB1 PRO 123 HB3 0.01 -0.04 0.07 -0.04 2.02 2.02 3njhB1 PRO 123 HG2 0.01 -0.00 -0.01 -0.04 2.03 1.99 3njhB1 PRO 123 HG3 0.01 -0.03 -0.06 -0.04 2.03 1.91 3njhB1 PRO 123 HD2 0.01 0.17 0.14 -0.04 3.68 3.96 3njhB1 PRO 123 HD3 0.01 0.31 0.04 -0.04 3.65 3.97 3njhB1 GLN 124 H 0.01 0.01 0.08 -0.55 8.47 8.03 3njhB1 GLN 124 HA 0.01 0.27 0.43 -0.75 4.36 4.31 3njhB1 GLN 124 HB2 0.00 0.04 0.09 -0.04 2.15 2.24 3njhB1 GLN 124 HB3 0.01 -0.00 0.07 -0.04 2.02 2.06 3njhB1 GLN 124 HG2 0.00 -0.05 0.09 -0.04 2.40 2.40 3njhB1 GLN 124 HG3 0.00 0.02 0.06 -0.04 2.39 2.43 3njhB1 GLN 124 HE21 0.00 -0.01 0.01 -0.04 6.97 6.94 3njhB1 GLN 124 HE22 0.00 0.03 0.03 -0.04 7.69 7.72