============================================================================= 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 48.839 -1.818 22.384 -99.200 -91.000 PHE 21 1.000 33.546 -12.695 25.688 -99.200 -91.000 TYR 23 0.840 34.683 -6.357 24.107 -99.200 -91.000 TYR 45 0.840 40.228 -6.220 20.000 -99.200 -91.000 PHE 57 1.000 41.675 -13.224 22.561 -99.200 -91.000 PHE 62 1.000 36.774 -10.176 10.809 -99.200 -91.000 PHE 66 1.000 36.609 -14.759 1.771 -99.200 -91.000 PHE 96 1.000 36.211 -7.427 15.535 -99.200 -91.000 PHE 98 1.000 37.334 -10.030 20.409 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3njhA1 PRO 4 HA -0.00 -0.08 0.24 -0.51 4.44 4.09 3njhA1 PRO 4 HB2 -0.00 -0.02 0.11 -0.04 2.28 2.33 3njhA1 PRO 4 HB3 -0.00 -0.01 0.03 -0.04 2.02 2.00 3njhA1 PRO 4 HG2 -0.00 -0.02 0.04 -0.04 2.03 2.01 3njhA1 PRO 4 HG3 -0.00 -0.01 0.04 -0.04 2.03 2.02 3njhA1 PRO 4 HD2 0.00 -0.02 0.02 -0.04 3.68 3.65 3njhA1 PRO 4 HD3 0.00 -0.01 0.03 -0.04 3.65 3.63 3njhA1 GLN 5 H -0.00 0.23 0.16 -0.55 8.47 8.31 3njhA1 GLN 5 HA -0.00 0.12 0.72 -0.75 4.36 4.44 3njhA1 GLN 5 HB2 0.00 -0.03 0.11 -0.04 2.15 2.19 3njhA1 GLN 5 HB3 0.00 0.08 -0.24 -0.04 2.02 1.82 3njhA1 GLN 5 HG2 0.00 0.00 -0.14 -0.04 2.40 2.22 3njhA1 GLN 5 HG3 0.00 0.01 -0.07 -0.04 2.39 2.29 3njhA1 GLN 5 HE21 0.00 0.03 -0.02 -0.04 6.97 6.94 3njhA1 GLN 5 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.62 3njhA1 GLY 6 H -0.01 0.12 0.13 -0.55 8.43 8.12 3njhA1 GLY 6 HA2 -0.01 0.15 0.74 -0.51 4.01 4.38 3njhA1 GLY 6 HA3 -0.02 0.31 0.48 -0.51 4.01 4.28 3njhA1 LEU 7 H -0.02 0.21 0.17 -0.55 8.37 8.19 3njhA1 LEU 7 HA -0.01 0.18 0.90 -0.75 4.35 4.66 3njhA1 LEU 7 HB2 -0.02 -0.01 0.10 -0.04 1.64 1.66 3njhA1 LEU 7 HB3 -0.03 0.01 -0.07 -0.04 1.64 1.51 3njhA1 LEU 7 HG -0.00 0.01 -0.01 -0.04 1.64 1.59 3njhA1 LEU 7 HD13 -0.00 -0.01 -0.21 -0.04 0.93 0.67 3njhA1 LEU 7 HD23 -0.01 0.01 -0.06 -0.04 0.89 0.79 3njhA1 ALA 8 H -0.02 0.22 0.14 -0.55 8.40 8.19 3njhA1 ALA 8 HA -0.19 0.23 1.02 -0.75 4.34 4.65 3njhA1 ALA 8 HB3 -0.08 0.01 0.07 -0.04 1.41 1.37 3njhA1 GLN 9 H -0.24 0.62 0.32 -0.55 8.47 8.62 3njhA1 GLN 9 HA -0.09 0.13 0.88 -0.75 4.36 4.53 3njhA1 GLN 9 HB2 -0.17 -0.04 0.13 -0.04 2.15 2.03 3njhA1 GLN 9 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.96 3njhA1 GLN 9 HG2 -0.04 0.00 -0.03 -0.04 2.40 2.29 3njhA1 GLN 9 HG3 -0.09 0.02 -0.05 -0.04 2.39 2.23 3njhA1 GLN 9 HE21 -0.02 0.42 0.13 -0.04 6.97 7.46 3njhA1 GLN 9 HE22 -0.04 -0.07 0.01 -0.04 7.69 7.55 3njhA1 PHE 10 H 0.07 0.17 0.21 -0.55 8.34 8.24 3njhA1 PHE 10 HA -0.10 0.29 1.04 -0.75 4.62 5.10 3njhA1 PHE 10 HB2 -0.02 -0.08 0.15 -0.04 3.15 3.16 3njhA1 PHE 10 HB3 -0.01 0.06 0.00 -0.04 3.06 3.06 3njhA1 PHE 10 HD2 -0.01 0.02 -0.03 -0.04 7.28 7.21 3njhA1 PHE 10 HE2 -0.00 0.01 -0.06 -0.04 7.38 7.28 3njhA1 PHE 10 HZ -0.00 -0.01 -0.07 -0.04 7.32 7.20 3njhA1 ILE 11 H -0.12 0.66 0.34 -0.55 8.25 8.58 3njhA1 ILE 11 HA 0.09 0.25 0.92 -0.75 4.18 4.68 3njhA1 ILE 11 HB -0.19 -0.05 -0.02 -0.04 1.89 1.59 3njhA1 ILE 11 HG12 0.07 0.01 -0.12 -0.04 1.49 1.41 3njhA1 ILE 11 HG13 -0.04 0.01 -0.43 -0.04 1.21 0.71 3njhA1 ILE 11 HG23 0.29 0.01 -0.13 -0.04 0.93 1.07 3njhA1 ILE 11 HD13 -0.13 -0.01 -0.16 -0.04 0.88 0.54 3njhA1 LYS 12 H 0.16 0.70 0.35 -0.55 8.42 9.07 3njhA1 LYS 12 HA 0.18 0.14 1.03 -0.75 4.32 4.92 3njhA1 LYS 12 HB2 0.09 0.02 -0.03 -0.04 1.87 1.91 3njhA1 LYS 12 HB3 0.09 -0.05 0.09 -0.04 1.79 1.88 3njhA1 LYS 12 HG2 0.06 0.03 -0.21 -0.04 1.46 1.30 3njhA1 LYS 12 HG3 0.08 -0.02 -0.08 -0.04 1.46 1.40 3njhA1 LYS 12 HD2 0.03 -0.01 -0.09 -0.04 1.69 1.59 3njhA1 LYS 12 HD3 0.02 -0.02 -0.13 -0.04 1.68 1.51 3njhA1 LYS 12 HE2 0.03 0.00 -0.10 -0.04 2.99 2.88 3njhA1 LYS 12 HE3 0.04 -0.01 -0.09 -0.04 2.99 2.89 3njhA1 VAL 13 H 0.19 0.88 0.30 -0.55 8.24 9.07 3njhA1 VAL 13 HA 0.20 0.12 0.74 -0.75 4.13 4.43 3njhA1 VAL 13 HB 0.13 -0.03 0.11 -0.04 2.12 2.28 3njhA1 VAL 13 HG13 0.15 -0.01 -0.16 -0.04 0.97 0.91 3njhA1 VAL 13 HG23 0.10 -0.00 -0.14 -0.04 0.95 0.87 3njhA1 ASN 14 H -0.09 0.77 0.36 -0.55 8.53 9.03 3njhA1 ASN 14 HA -0.09 0.18 0.83 -0.75 4.76 4.93 3njhA1 ASN 14 HB2 -0.09 0.00 0.25 -0.04 2.88 3.01 3njhA1 ASN 14 HB3 -0.08 -0.01 0.05 -0.04 2.79 2.71 3njhA1 ASN 14 HD21 0.04 -0.05 -0.09 -0.04 7.03 6.88 3njhA1 ASN 14 HD22 0.00 0.16 -0.08 -0.04 7.74 7.78 3njhA1 VAL 15 H -0.21 0.63 0.39 -0.55 8.24 8.51 3njhA1 VAL 15 HA -0.47 0.40 1.07 -0.75 4.13 4.37 3njhA1 VAL 15 HB -0.33 -0.19 0.15 -0.04 2.12 1.71 3njhA1 VAL 15 HG13 -0.81 0.01 -0.16 -0.04 0.97 -0.02 3njhA1 VAL 15 HG23 -0.54 0.04 -0.22 -0.04 0.95 0.18 3njhA1 THR 16 H -0.20 0.56 0.30 -0.55 8.28 8.39 3njhA1 THR 16 HA -0.11 0.14 0.71 -0.75 4.39 4.37 3njhA1 THR 16 HB -0.07 0.04 0.06 -0.04 4.32 4.31 3njhA1 THR 16 HG23 -0.08 0.01 -0.13 -0.04 1.22 0.98 3njhA1 LEU 17 H -0.07 0.27 0.07 -0.55 8.37 8.10 3njhA1 LEU 17 HA -0.05 0.16 0.50 -0.75 4.35 4.20 3njhA1 LEU 17 HB2 -0.05 0.04 0.15 -0.04 1.64 1.74 3njhA1 LEU 17 HB3 -0.03 -0.03 0.09 -0.04 1.64 1.62 3njhA1 LEU 17 HG -0.04 0.02 -0.06 -0.04 1.64 1.52 3njhA1 LEU 17 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.81 3njhA1 LEU 17 HD23 -0.03 0.01 -0.45 -0.04 0.89 0.38 3njhA1 GLU 18 H -0.03 0.86 0.19 -0.55 8.60 9.08 3njhA1 GLU 18 HA -0.02 0.13 0.95 -0.75 4.29 4.59 3njhA1 GLU 18 HB2 -0.01 0.07 0.09 -0.04 2.09 2.20 3njhA1 GLU 18 HB3 -0.01 0.00 0.03 -0.04 1.99 1.96 3njhA1 GLU 18 HG2 -0.03 -0.03 -0.22 -0.04 2.34 2.02 3njhA1 GLU 18 HG3 -0.02 0.01 -0.06 -0.04 2.34 2.23 3njhA1 ASN 19 H -0.01 0.19 0.10 -0.55 8.53 8.27 3njhA1 ASN 19 HA -0.01 0.04 0.30 -0.75 4.76 4.33 3njhA1 ASN 19 HB2 -0.00 0.20 -0.06 -0.04 2.88 2.98 3njhA1 ASN 19 HB3 -0.00 0.01 0.15 -0.04 2.79 2.91 3njhA1 ASN 19 HD21 -0.00 0.00 -0.07 -0.04 7.03 6.92 3njhA1 ASN 19 HD22 -0.00 0.07 -0.16 -0.04 7.74 7.60 3njhA1 GLY 20 H -0.01 0.03 -0.46 -0.55 8.43 7.44 3njhA1 GLY 20 HA2 -0.01 -0.02 0.16 -0.51 4.01 3.63 3njhA1 GLY 20 HA3 -0.01 0.08 0.32 -0.51 4.01 3.89 3njhA1 GLU 21 H -0.01 0.42 -0.43 -0.55 8.60 8.04 3njhA1 GLU 21 HA 0.01 0.15 0.57 -0.75 4.29 4.26 3njhA1 GLU 21 HB2 0.01 0.03 0.00 -0.04 2.09 2.10 3njhA1 GLU 21 HB3 0.03 0.03 0.08 -0.04 1.99 2.08 3njhA1 GLU 21 HG2 0.01 0.04 -0.38 -0.04 2.34 1.97 3njhA1 GLU 21 HG3 0.01 -0.05 -0.03 -0.04 2.34 2.23 3njhA1 PRO 22 HA -0.08 0.23 0.52 -0.51 4.44 4.60 3njhA1 PRO 22 HB2 0.07 0.01 -0.11 -0.04 2.28 2.21 3njhA1 PRO 22 HB3 -0.13 -0.04 -0.03 -0.04 2.02 1.77 3njhA1 PRO 22 HG2 0.13 0.06 0.02 -0.04 2.03 2.20 3njhA1 PRO 22 HG3 0.02 0.01 -0.01 -0.04 2.03 2.01 3njhA1 PRO 22 HD2 0.06 0.14 0.17 -0.04 3.68 4.01 3njhA1 PRO 22 HD3 0.02 0.16 0.17 -0.04 3.65 3.96 3njhA1 VAL 23 H -0.13 0.72 0.41 -0.55 8.24 8.69 3njhA1 VAL 23 HA 0.10 0.14 0.83 -0.75 4.13 4.45 3njhA1 VAL 23 HB -0.05 -0.07 0.08 -0.04 2.12 2.04 3njhA1 VAL 23 HG13 -0.00 0.00 -0.11 -0.04 0.97 0.82 3njhA1 VAL 23 HG23 0.00 0.03 -0.10 -0.04 0.95 0.84 3njhA1 PHE 24 H 0.21 0.19 0.15 -0.55 8.34 8.34 3njhA1 PHE 24 HA -0.20 0.28 0.80 -0.75 4.62 4.75 3njhA1 PHE 24 HB2 -0.11 -0.03 0.18 -0.04 3.15 3.15 3njhA1 PHE 24 HB3 -0.47 0.00 -0.03 -0.04 3.06 2.53 3njhA1 PHE 24 HD2 -0.06 0.01 -0.14 -0.04 7.28 7.05 3njhA1 PHE 24 HE2 0.00 0.04 -0.19 -0.04 7.38 7.19 3njhA1 PHE 24 HZ 0.03 0.01 -0.28 -0.04 7.32 7.03 3njhA1 ILE 25 H -0.21 0.77 0.41 -0.55 8.25 8.67 3njhA1 ILE 25 HA -0.16 0.13 0.90 -0.75 4.18 4.30 3njhA1 ILE 25 HB -0.08 -0.02 0.15 -0.04 1.89 1.90 3njhA1 ILE 25 HG12 -0.05 0.06 -0.15 -0.04 1.49 1.31 3njhA1 ILE 25 HG13 -0.08 0.01 -0.16 -0.04 1.21 0.93 3njhA1 ILE 25 HG23 -0.01 0.02 -0.00 -0.04 0.93 0.89 3njhA1 ILE 25 HD13 -0.03 -0.00 -0.03 -0.04 0.88 0.77 3njhA1 TYR 26 H -0.02 0.19 0.19 -0.55 8.29 8.11 3njhA1 TYR 26 HA 0.10 0.33 1.11 -0.75 4.56 5.35 3njhA1 TYR 26 HB2 0.11 0.09 0.18 -0.04 3.06 3.39 3njhA1 TYR 26 HB3 0.16 -0.01 0.03 -0.04 2.98 3.13 3njhA1 TYR 26 HD2 0.13 0.07 -0.02 -0.04 7.15 7.29 3njhA1 TYR 26 HE2 0.01 0.01 -0.05 -0.04 6.85 6.77 3njhA1 THR 27 H 0.18 0.54 0.36 -0.55 8.28 8.81 3njhA1 THR 27 HA 0.10 0.29 0.86 -0.75 4.39 4.90 3njhA1 THR 27 HB 0.05 -0.06 -0.30 -0.04 4.32 3.97 3njhA1 THR 27 HG23 0.04 -0.02 -0.40 -0.04 1.22 0.80 3njhA1 ASP 28 H 0.07 0.53 0.18 -0.55 8.40 8.63 3njhA1 ASP 28 HA 0.08 0.27 0.74 -0.75 4.63 4.96 3njhA1 ASP 28 HB2 0.06 -0.05 0.26 -0.04 2.71 2.94 3njhA1 ASP 28 HB3 0.06 0.07 0.11 -0.04 2.70 2.90 3njhA1 ALA 29 H 0.07 0.21 0.24 -0.55 8.40 8.38 3njhA1 ALA 29 HA 0.03 0.10 0.45 -0.75 4.34 4.17 3njhA1 ALA 29 HB3 0.04 0.01 0.14 -0.04 1.41 1.57 3njhA1 ASN 30 H 0.03 0.01 -0.26 -0.55 8.53 7.76 3njhA1 ASN 30 HA 0.01 0.20 0.56 -0.75 4.76 4.78 3njhA1 ASN 30 HB2 0.02 -0.07 0.04 -0.04 2.88 2.84 3njhA1 ASN 30 HB3 0.01 0.06 0.13 -0.04 2.79 2.96 3njhA1 ASN 30 HD21 0.02 0.03 0.01 -0.04 7.03 7.05 3njhA1 ASN 30 HD22 0.02 0.01 0.02 -0.04 7.74 7.75 3njhA1 GLY 31 H 0.03 0.59 -0.44 -0.55 8.43 8.06 3njhA1 GLY 31 HA2 0.03 0.05 0.21 -0.51 4.01 3.80 3njhA1 GLY 31 HA3 0.02 0.11 0.56 -0.51 4.01 4.19 3njhA1 GLN 32 H 0.03 -0.07 -0.26 -0.55 8.47 7.63 3njhA1 GLN 32 HA 0.03 0.17 0.67 -0.75 4.36 4.48 3njhA1 GLN 32 HB2 0.03 -0.12 0.03 -0.04 2.15 2.06 3njhA1 GLN 32 HB3 0.03 0.12 0.01 -0.04 2.02 2.14 3njhA1 GLN 32 HG2 0.02 0.09 -0.14 -0.04 2.40 2.33 3njhA1 GLN 32 HG3 0.02 -0.08 -0.10 -0.04 2.39 2.19 3njhA1 GLN 32 HE21 0.01 0.01 -0.00 -0.04 6.97 6.95 3njhA1 GLN 32 HE22 0.02 0.01 -0.01 -0.04 7.69 7.66 3njhA1 VAL 33 H 0.03 0.12 0.21 -0.55 8.24 8.05 3njhA1 VAL 33 HA 0.07 0.29 0.61 -0.75 4.13 4.35 3njhA1 VAL 33 HB 0.03 -0.05 0.15 -0.04 2.12 2.21 3njhA1 VAL 33 HG13 0.05 -0.00 -0.03 -0.04 0.97 0.95 3njhA1 VAL 33 HG23 0.02 0.01 0.07 -0.04 0.95 1.00 3njhA1 CYS 34 H 0.13 0.51 0.35 -0.55 8.50 8.94 3njhA1 CYS 34 HA 0.06 0.18 0.92 -0.75 4.58 4.99 3njhA1 CYS 34 HB2 0.07 0.03 -0.02 -0.04 2.97 3.01 3njhA1 CYS 34 HB3 0.07 0.02 -0.02 -0.04 2.97 2.99 3njhA1 GLN 35 H 0.05 0.27 0.18 -0.55 8.47 8.43 3njhA1 GLN 35 HA 0.09 0.13 0.49 -0.75 4.36 4.31 3njhA1 GLN 35 HB2 0.06 -0.04 0.17 -0.04 2.15 2.30 3njhA1 GLN 35 HB3 0.07 0.00 -0.11 -0.04 2.02 1.94 3njhA1 GLN 35 HG2 0.04 -0.02 -0.05 -0.04 2.40 2.33 3njhA1 GLN 35 HG3 0.03 0.01 -0.22 -0.04 2.39 2.17 3njhA1 GLN 35 HE21 0.02 0.01 -0.02 -0.04 6.97 6.93 3njhA1 GLN 35 HE22 0.02 -0.01 -0.05 -0.04 7.69 7.60 3njhA1 GLY 36 H 0.02 0.14 0.16 -0.55 8.43 8.21 3njhA1 GLY 36 HA2 -0.00 0.04 0.36 -0.51 4.01 3.89 3njhA1 GLY 36 HA3 0.01 0.14 0.66 -0.51 4.01 4.31 3njhA1 ALA 37 H 0.00 0.12 0.17 -0.55 8.40 8.15 3njhA1 ALA 37 HA -0.01 0.15 0.31 -0.75 4.34 4.04 3njhA1 ALA 37 HB3 0.00 -0.00 0.01 -0.04 1.41 1.38 3njhA1 ILE 38 H 0.03 0.47 0.35 -0.55 8.25 8.56 3njhA1 ILE 38 HA 0.03 0.13 0.87 -0.75 4.18 4.45 3njhA1 ILE 38 HB 0.09 -0.02 0.07 -0.04 1.89 1.99 3njhA1 ILE 38 HG12 0.04 0.03 -0.02 -0.04 1.49 1.50 3njhA1 ILE 38 HG13 0.07 0.02 -0.04 -0.04 1.21 1.22 3njhA1 ILE 38 HG23 0.02 -0.02 -0.21 -0.04 0.93 0.69 3njhA1 ILE 38 HD13 0.09 -0.01 -0.10 -0.04 0.88 0.81 3njhA1 THR 39 H 0.02 0.16 0.12 -0.55 8.28 8.02 3njhA1 THR 39 HA 0.02 0.36 0.92 -0.75 4.39 4.93 3njhA1 THR 39 HB 0.01 -0.06 0.09 -0.04 4.32 4.31 3njhA1 THR 39 HG23 0.01 0.03 -0.10 -0.04 1.22 1.11 3njhA1 VAL 40 H 0.01 0.38 -0.04 -0.55 8.24 8.04 3njhA1 VAL 40 HA -0.01 0.10 0.66 -0.75 4.13 4.13 3njhA1 VAL 40 HB 0.01 0.03 0.04 -0.04 2.12 2.16 3njhA1 VAL 40 HG13 -0.02 -0.01 -0.08 -0.04 0.97 0.83 3njhA1 VAL 40 HG23 0.01 -0.01 -0.24 -0.04 0.95 0.66 3njhA1 THR 41 H -0.01 0.15 -0.00 -0.55 8.28 7.87 3njhA1 THR 41 HA -0.00 0.25 0.77 -0.75 4.39 4.65 3njhA1 THR 41 HB -0.00 0.00 0.01 -0.04 4.32 4.29 3njhA1 THR 41 HG23 0.00 0.01 0.07 -0.04 1.22 1.26 3njhA1 GLN 42 H -0.01 0.20 -0.07 -0.55 8.47 8.04 3njhA1 GLN 42 HA -0.01 0.10 0.15 -0.75 4.36 3.85 3njhA1 GLN 42 HB2 -0.01 -0.03 0.16 -0.04 2.15 2.23 3njhA1 GLN 42 HB3 -0.01 0.23 0.38 -0.04 2.02 2.59 3njhA1 GLN 42 HG2 -0.01 -0.14 -0.34 -0.04 2.40 1.87 3njhA1 GLN 42 HG3 -0.01 0.04 -0.25 -0.04 2.39 2.13 3njhA1 GLN 42 HE21 -0.00 -0.02 -0.00 -0.04 6.97 6.91 3njhA1 GLN 42 HE22 -0.00 0.07 -0.01 -0.04 7.69 7.71 3njhA1 ALA 43 H -0.01 0.12 0.06 -0.55 8.40 8.02 3njhA1 ALA 43 HA -0.02 0.10 0.39 -0.75 4.34 4.05 3njhA1 ALA 43 HB3 -0.02 0.01 0.06 -0.04 1.41 1.42 3njhA1 GLY 44 H -0.03 0.24 0.45 -0.55 8.43 8.54 3njhA1 GLY 44 HA2 -0.04 0.03 0.54 -0.51 4.01 4.03 3njhA1 GLY 44 HA3 -0.04 0.03 0.48 -0.51 4.01 3.97 3njhA1 THR 45 H -0.08 0.63 0.41 -0.55 8.28 8.68 3njhA1 THR 45 HA -0.08 0.33 1.19 -0.75 4.39 5.08 3njhA1 THR 45 HB -0.11 0.00 -0.02 -0.04 4.32 4.16 3njhA1 THR 45 HG23 -0.05 -0.00 -0.20 -0.04 1.22 0.93 3njhA1 ILE 46 H -0.10 0.57 0.34 -0.55 8.25 8.51 3njhA1 ILE 46 HA -0.26 0.17 0.97 -0.75 4.18 4.30 3njhA1 ILE 46 HB -0.05 -0.10 0.18 -0.04 1.89 1.88 3njhA1 ILE 46 HG12 -0.08 0.03 -0.06 -0.04 1.49 1.33 3njhA1 ILE 46 HG13 -0.07 -0.02 -0.20 -0.04 1.21 0.88 3njhA1 ILE 46 HG23 -0.43 -0.01 -0.19 -0.04 0.93 0.26 3njhA1 ILE 46 HD13 0.05 -0.01 -0.13 -0.04 0.88 0.75 3njhA1 THR 47 H -0.47 0.97 0.33 -0.55 8.28 8.56 3njhA1 THR 47 HA -0.09 0.17 1.11 -0.75 4.39 4.82 3njhA1 THR 47 HB -0.55 0.04 0.18 -0.04 4.32 3.95 3njhA1 THR 47 HG23 0.22 -0.01 -0.19 -0.04 1.22 1.20 3njhA1 TYR 48 H 0.14 0.75 0.38 -0.55 8.29 9.02 3njhA1 TYR 48 HA 0.13 0.35 1.02 -0.75 4.56 5.30 3njhA1 TYR 48 HB2 -0.04 -0.02 0.15 -0.04 3.06 3.11 3njhA1 TYR 48 HB3 0.04 -0.01 -0.06 -0.04 2.98 2.91 3njhA1 TYR 48 HD2 0.11 0.04 -0.16 -0.04 7.15 7.10 3njhA1 TYR 48 HE2 0.06 -0.00 -0.14 -0.04 6.85 6.73 3njhA1 LEU 49 H 0.23 0.61 0.47 -0.55 8.37 9.12 3njhA1 LEU 49 HA 0.25 0.23 1.04 -0.75 4.35 5.11 3njhA1 LEU 49 HB2 0.15 -0.02 0.05 -0.04 1.64 1.78 3njhA1 LEU 49 HB3 0.14 -0.06 0.14 -0.04 1.64 1.81 3njhA1 LEU 49 HG 0.07 0.03 -0.31 -0.04 1.64 1.40 3njhA1 LEU 49 HD13 0.09 -0.01 0.11 -0.04 0.93 1.08 3njhA1 LEU 49 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.82 3njhA1 LEU 50 H 0.18 0.63 0.37 -0.55 8.37 8.99 3njhA1 LEU 50 HA 0.01 0.12 0.78 -0.75 4.35 4.50 3njhA1 LEU 50 HB2 -0.69 -0.04 0.02 -0.04 1.64 0.89 3njhA1 LEU 50 HB3 -0.15 0.04 0.26 -0.04 1.64 1.75 3njhA1 LEU 50 HG -0.19 -0.09 -0.22 -0.04 1.64 1.10 3njhA1 LEU 50 HD13 -0.28 -0.03 -0.09 -0.04 0.93 0.49 3njhA1 LEU 50 HD23 -0.48 0.01 -0.16 -0.04 0.89 0.21 3njhA1 ASN 51 H -0.06 0.77 0.26 -0.55 8.53 8.95 3njhA1 ASN 51 HA -0.04 0.16 0.89 -0.75 4.76 5.02 3njhA1 ASN 51 HB2 -0.01 0.03 -0.11 -0.04 2.88 2.76 3njhA1 ASN 51 HB3 -0.03 -0.00 0.05 -0.04 2.79 2.76 3njhA1 ASN 51 HD21 -0.04 0.02 -0.06 -0.04 7.03 6.91 3njhA1 ASN 51 HD22 -0.04 -0.04 -0.00 -0.04 7.74 7.62 3njhA1 ASP 52 H -0.09 0.26 0.03 -0.55 8.40 8.05 3njhA1 ASP 52 HA -0.16 0.12 0.80 -0.75 4.63 4.64 3njhA1 ASP 52 HB2 -0.15 0.08 0.04 -0.04 2.71 2.64 3njhA1 ASP 52 HB3 -0.10 0.09 0.22 -0.04 2.70 2.87 3njhA1 GLN 53 H -0.13 0.76 0.40 -0.55 8.47 8.96 3njhA1 GLN 53 HA -0.06 0.16 0.81 -0.75 4.36 4.51 3njhA1 GLN 53 HB2 -0.09 0.10 0.10 -0.04 2.15 2.22 3njhA1 GLN 53 HB3 -0.06 -0.02 0.21 -0.04 2.02 2.11 3njhA1 GLN 53 HG2 -0.07 -0.02 -0.29 -0.04 2.40 1.98 3njhA1 GLN 53 HG3 -0.06 -0.00 -0.06 -0.04 2.39 2.23 3njhA1 GLN 53 HE21 -0.04 0.01 -0.06 -0.04 6.97 6.85 3njhA1 GLN 53 HE22 -0.05 -0.06 -0.23 -0.04 7.69 7.32 3njhA1 THR 54 H -0.10 0.01 -0.17 -0.55 8.28 7.48 3njhA1 THR 54 HA -0.07 0.13 0.43 -0.75 4.39 4.12 3njhA1 THR 54 HB -0.07 0.08 -0.08 -0.04 4.32 4.22 3njhA1 THR 54 HG23 -0.15 0.02 -0.30 -0.04 1.22 0.75 3njhA1 LEU 55 H -0.06 0.08 -0.13 -0.55 8.37 7.72 3njhA1 LEU 55 HA -0.04 0.05 0.28 -0.75 4.35 3.89 3njhA1 LEU 55 HB2 -0.03 0.41 0.20 -0.04 1.64 2.17 3njhA1 LEU 55 HB3 -0.03 0.01 0.20 -0.04 1.64 1.78 3njhA1 LEU 55 HG -0.02 0.00 0.04 -0.04 1.64 1.62 3njhA1 LEU 55 HD13 -0.03 -0.01 -0.08 -0.04 0.93 0.77 3njhA1 LEU 55 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.77 3njhA1 LYS 56 H -0.05 -0.04 -0.30 -0.55 8.42 7.47 3njhA1 LYS 56 HA -0.02 0.27 0.47 -0.75 4.32 4.27 3njhA1 LYS 56 HB2 -0.04 -0.06 -0.06 -0.04 1.87 1.67 3njhA1 LYS 56 HB3 -0.02 -0.03 0.08 -0.04 1.79 1.78 3njhA1 LYS 56 HG2 -0.04 0.10 -0.28 -0.04 1.46 1.20 3njhA1 LYS 56 HG3 -0.03 0.02 -0.12 -0.04 1.46 1.30 3njhA1 LYS 56 HD2 -0.01 -0.05 -0.05 -0.04 1.69 1.54 3njhA1 LYS 56 HD3 -0.02 0.07 -0.18 -0.04 1.68 1.51 3njhA1 LYS 56 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.86 3njhA1 LYS 56 HE3 -0.01 0.03 -0.06 -0.04 2.99 2.91 3njhA1 GLY 57 H -0.04 0.04 -0.39 -0.55 8.43 7.49 3njhA1 GLY 57 HA2 -0.04 0.07 0.27 -0.51 4.01 3.80 3njhA1 GLY 57 HA3 -0.02 0.07 0.35 -0.51 4.01 3.90 3njhA1 LEU 58 H -0.07 -0.16 -0.13 -0.55 8.37 7.47 3njhA1 LEU 58 HA -0.04 0.54 0.75 -0.75 4.35 4.84 3njhA1 LEU 58 HB2 -0.14 -0.11 -0.01 -0.04 1.64 1.34 3njhA1 LEU 58 HB3 -0.11 0.04 -0.03 -0.04 1.64 1.50 3njhA1 LEU 58 HG -0.08 -0.21 -0.09 -0.04 1.64 1.22 3njhA1 LEU 58 HD13 -0.16 -0.01 -0.10 -0.04 0.93 0.62 3njhA1 LEU 58 HD23 -0.01 0.04 -0.15 -0.04 0.89 0.73 3njhA1 LYS 59 H -0.04 0.50 0.33 -0.55 8.42 8.65 3njhA1 LYS 59 HA -0.15 0.16 0.49 -0.75 4.32 4.07 3njhA1 LYS 59 HB2 0.01 -0.07 -0.03 -0.04 1.87 1.73 3njhA1 LYS 59 HB3 0.02 0.03 0.05 -0.04 1.79 1.84 3njhA1 LYS 59 HG2 -0.02 0.12 0.06 -0.04 1.46 1.57 3njhA1 LYS 59 HG3 -0.03 0.09 -0.52 -0.04 1.46 0.96 3njhA1 LYS 59 HD2 0.01 -0.04 -0.14 -0.04 1.69 1.48 3njhA1 LYS 59 HD3 0.02 -0.01 -0.13 -0.04 1.68 1.52 3njhA1 LYS 59 HE2 0.00 -0.05 -0.05 -0.04 2.99 2.85 3njhA1 LYS 59 HE3 -0.00 0.01 -0.03 -0.04 2.99 2.92 3njhA1 PHE 60 H -0.14 0.55 0.26 -0.55 8.34 8.45 3njhA1 PHE 60 HA 0.09 0.09 0.66 -0.75 4.62 4.72 3njhA1 PHE 60 HB2 0.08 -0.04 0.04 -0.04 3.15 3.18 3njhA1 PHE 60 HB3 0.10 -0.05 0.01 -0.04 3.06 3.08 3njhA1 PHE 60 HD2 0.12 -0.03 -0.31 -0.04 7.28 7.02 3njhA1 PHE 60 HE2 -0.06 0.04 -0.22 -0.04 7.38 7.11 3njhA1 PHE 60 HZ -0.09 -0.02 -0.28 -0.04 7.32 6.89 3njhA1 VAL 61 H 0.22 0.62 0.48 -0.55 8.24 9.01 3njhA1 VAL 61 HA 0.12 0.20 0.61 -0.75 4.13 4.30 3njhA1 VAL 61 HB 0.07 -0.01 0.13 -0.04 2.12 2.26 3njhA1 VAL 61 HG13 0.07 0.00 -0.09 -0.04 0.97 0.91 3njhA1 VAL 61 HG23 0.09 0.00 -0.22 -0.04 0.95 0.78 3njhA1 GLY 62 H 0.19 0.24 0.33 -0.55 8.43 8.64 3njhA1 GLY 62 HA2 0.05 0.01 0.14 -0.51 4.01 3.70 3njhA1 GLY 62 HA3 0.06 0.20 0.76 -0.51 4.01 4.52 3njhA1 VAL 63 H 0.03 0.25 0.14 -0.55 8.24 8.11 3njhA1 VAL 63 HA -0.07 0.18 1.19 -0.75 4.13 4.68 3njhA1 VAL 63 HB -0.02 0.00 0.02 -0.04 2.12 2.08 3njhA1 VAL 63 HG13 -0.59 0.01 -0.28 -0.04 0.97 0.06 3njhA1 VAL 63 HG23 -0.17 -0.03 -0.24 -0.04 0.95 0.47 3njhA1 GLY 64 H -0.15 0.68 0.31 -0.55 8.43 8.72 3njhA1 GLY 64 HA2 0.06 0.15 0.51 -0.51 4.01 4.22 3njhA1 GLY 64 HA3 -0.05 0.05 0.23 -0.51 4.01 3.73 3njhA1 PHE 65 H 0.11 0.33 0.20 -0.55 8.34 8.43 3njhA1 PHE 65 HA -0.03 0.25 0.92 -0.75 4.62 5.00 3njhA1 PHE 65 HB2 -0.13 0.03 0.03 -0.04 3.15 3.04 3njhA1 PHE 65 HB3 -0.10 -0.12 -0.26 -0.04 3.06 2.54 3njhA1 PHE 65 HD2 -0.07 0.05 -0.14 -0.04 7.28 7.07 3njhA1 PHE 65 HE2 -0.16 -0.03 -0.21 -0.04 7.38 6.93 3njhA1 PHE 65 HZ -0.49 -0.04 -0.17 -0.04 7.32 6.58 3njhA1 VAL 66 H 0.02 0.22 0.18 -0.55 8.24 8.11 3njhA1 VAL 66 HA -0.01 0.13 0.61 -0.75 4.13 4.10 3njhA1 VAL 66 HB -0.01 -0.02 0.15 -0.04 2.12 2.19 3njhA1 VAL 66 HG13 -0.01 0.01 -0.04 -0.04 0.97 0.89 3njhA1 VAL 66 HG23 -0.03 0.01 -0.01 -0.04 0.95 0.88 3njhA1 THR 67 H 0.07 0.04 -0.11 -0.55 8.28 7.74 3njhA1 THR 67 HA -0.06 0.30 0.96 -0.75 4.39 4.84 3njhA1 THR 67 HB 0.01 0.02 0.11 -0.04 4.32 4.41 3njhA1 THR 67 HG23 0.01 0.02 -0.15 -0.04 1.22 1.05 3njhA1 PRO 68 HA -0.40 0.05 0.22 -0.51 4.44 3.80 3njhA1 PRO 68 HB2 -0.59 0.05 0.04 -0.04 2.28 1.74 3njhA1 PRO 68 HB3 -0.27 0.03 0.08 -0.04 2.02 1.82 3njhA1 PRO 68 HG2 -1.75 0.02 -0.05 -0.04 2.03 0.21 3njhA1 PRO 68 HG3 -0.53 0.07 0.02 -0.04 2.03 1.55 3njhA1 PRO 68 HD2 -0.31 0.17 0.04 -0.04 3.68 3.54 3njhA1 PRO 68 HD3 -0.16 0.32 -0.37 -0.04 3.65 3.40 3njhA1 PHE 69 H -0.23 0.11 -0.51 -0.55 8.34 7.16 3njhA1 PHE 69 HA -0.08 0.23 0.86 -0.75 4.62 4.88 3njhA1 PHE 69 HB2 -0.03 0.01 0.01 -0.04 3.15 3.11 3njhA1 PHE 69 HB3 -0.04 0.03 0.15 -0.04 3.06 3.16 3njhA1 PHE 69 HD2 -0.04 0.05 -0.07 -0.04 7.28 7.19 3njhA1 PHE 69 HE2 -0.02 0.02 -0.03 -0.04 7.38 7.30 3njhA1 PHE 69 HZ -0.01 0.00 -0.02 -0.04 7.32 7.24 3njhA1 ASP 70 H -0.05 0.28 -0.15 -0.55 8.40 7.94 3njhA1 ASP 70 HA 0.03 0.17 0.63 -0.75 4.63 4.72 3njhA1 ASP 70 HB2 0.01 0.04 0.13 -0.04 2.71 2.85 3njhA1 ASP 70 HB3 0.02 -0.01 0.12 -0.04 2.70 2.78 3njhA1 GLY 71 H -0.04 0.14 -0.25 -0.55 8.43 7.73 3njhA1 GLY 71 HA2 -0.02 0.02 0.12 -0.51 4.01 3.62 3njhA1 GLY 71 HA3 -0.01 0.16 0.41 -0.51 4.01 4.06 3njhA1 ILE 72 H -0.04 -0.02 -0.42 -0.55 8.25 7.22 3njhA1 ILE 72 HA -0.02 0.24 0.30 -0.75 4.18 3.95 3njhA1 ILE 72 HB 0.01 -0.15 -0.02 -0.04 1.89 1.69 3njhA1 ILE 72 HG12 0.01 0.01 -0.32 -0.04 1.49 1.14 3njhA1 ILE 72 HG13 0.03 -0.06 -0.53 -0.04 1.21 0.61 3njhA1 ILE 72 HG23 0.03 0.02 -0.21 -0.04 0.93 0.73 3njhA1 ILE 72 HD13 0.01 0.04 -0.47 -0.04 0.88 0.42 3njhA1 ILE 73 H -0.10 0.05 -0.03 -0.55 8.25 7.61 3njhA1 ILE 73 HA -0.09 0.12 0.70 -0.75 4.18 4.16 3njhA1 ILE 73 HB -0.38 -0.01 0.03 -0.04 1.89 1.49 3njhA1 ILE 73 HG12 0.03 -0.06 -0.13 -0.04 1.49 1.28 3njhA1 ILE 73 HG13 0.02 -0.01 -0.11 -0.04 1.21 1.07 3njhA1 ILE 73 HG23 -0.14 -0.03 -0.06 -0.04 0.93 0.65 3njhA1 ILE 73 HD13 -0.03 0.01 -0.24 -0.04 0.88 0.57 3njhA1 ASP 74 H -0.09 0.50 0.37 -0.55 8.40 8.64 3njhA1 ASP 74 HA -0.09 0.15 0.69 -0.75 4.63 4.63 3njhA1 ASP 74 HB2 -0.05 -0.01 0.10 -0.04 2.71 2.70 3njhA1 ASP 74 HB3 -0.04 0.01 0.04 -0.04 2.70 2.67 3njhA1 ALA 75 H -0.09 0.28 0.27 -0.55 8.40 8.32 3njhA1 ALA 75 HA -0.07 0.17 0.50 -0.75 4.34 4.17 3njhA1 ALA 75 HB3 -0.04 0.02 -0.03 -0.04 1.41 1.32 3njhA1 VAL 76 H -0.04 0.32 0.16 -0.55 8.24 8.13 3njhA1 VAL 76 HA -0.05 0.32 1.08 -0.75 4.13 4.73 3njhA1 VAL 76 HB -0.02 -0.01 0.15 -0.04 2.12 2.20 3njhA1 VAL 76 HG13 -0.02 -0.04 -0.12 -0.04 0.97 0.75 3njhA1 VAL 76 HG23 -0.03 0.00 -0.12 -0.04 0.95 0.76 3njhA1 THR 77 H -0.02 0.45 0.26 -0.55 8.28 8.42 3njhA1 THR 77 HA 0.00 0.28 1.01 -0.75 4.39 4.93 3njhA1 THR 77 HB 0.01 0.02 0.08 -0.04 4.32 4.40 3njhA1 THR 77 HG23 -0.01 0.02 -0.14 -0.04 1.22 1.05 3njhA1 ILE 78 H 0.03 0.31 0.17 -0.55 8.25 8.22 3njhA1 ILE 78 HA 0.05 0.00 0.94 -0.75 4.18 4.42 3njhA1 ILE 78 HB 0.05 0.00 -0.26 -0.04 1.89 1.63 3njhA1 ILE 78 HG12 0.14 0.00 0.10 -0.04 1.49 1.69 3njhA1 ILE 78 HG13 0.11 0.00 0.11 -0.04 1.21 1.39 3njhA1 ILE 78 HG23 0.06 0.02 -0.18 -0.04 0.93 0.79 3njhA1 ILE 78 HD13 0.16 0.00 -0.35 -0.04 0.88 0.65 3njhA1 SER 79 H 0.10 0.53 0.27 -0.55 8.46 8.81 3njhA1 SER 79 HA 0.06 0.18 0.75 -0.75 4.49 4.72 3njhA1 SER 79 HB2 0.06 0.03 0.11 -0.04 3.95 4.11 3njhA1 SER 79 HB3 0.08 0.09 0.09 -0.04 3.93 4.15 3njhA1 SER 80 H 0.04 0.18 0.19 -0.55 8.46 8.33 3njhA1 SER 80 HA 0.04 0.13 0.20 -0.75 4.49 4.11 3njhA1 SER 80 HB2 0.03 0.07 0.07 -0.04 3.95 4.08 3njhA1 SER 80 HB3 0.03 0.03 0.15 -0.04 3.93 4.10 3njhA1 ASP 81 H 0.05 -0.07 -0.40 -0.55 8.40 7.44 3njhA1 ASP 81 HA 0.03 0.25 0.74 -0.75 4.63 4.90 3njhA1 ASP 81 HB2 0.02 0.08 0.14 -0.04 2.71 2.91 3njhA1 ASP 81 HB3 0.03 0.01 0.04 -0.04 2.70 2.74 3njhA1 GLY 82 H 0.08 0.66 -0.12 -0.55 8.43 8.51 3njhA1 GLY 82 HA2 0.17 0.10 0.39 -0.51 4.01 4.16 3njhA1 GLY 82 HA3 0.08 0.14 0.48 -0.51 4.01 4.20 3njhA1 MET 83 H 0.10 -0.02 -0.25 -0.55 8.47 7.74 3njhA1 MET 83 HA 0.01 0.23 0.96 -0.75 4.52 4.97 3njhA1 MET 83 HB2 0.07 -0.07 0.04 -0.04 2.15 2.15 3njhA1 MET 83 HB3 0.06 0.02 0.17 -0.04 2.03 2.23 3njhA1 MET 83 HG2 0.02 0.09 -0.11 -0.04 2.63 2.59 3njhA1 MET 83 HG3 0.01 -0.00 0.02 -0.04 2.56 2.55 3njhA1 MET 83 HE3 -0.05 0.11 -0.08 -0.04 2.10 2.04 3njhA1 LEU 84 H 0.22 0.03 0.06 -0.55 8.37 8.14 3njhA1 LEU 84 HA 0.31 0.45 1.03 -0.75 4.35 5.40 3njhA1 LEU 84 HB2 0.13 -0.16 0.03 -0.04 1.64 1.60 3njhA1 LEU 84 HB3 0.12 0.01 -0.14 -0.04 1.64 1.59 3njhA1 LEU 84 HG 0.17 0.14 0.02 -0.04 1.64 1.93 3njhA1 LEU 84 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.82 3njhA1 LEU 84 HD23 0.14 -0.00 -0.11 -0.04 0.89 0.88 3njhA1 VAL 85 H 0.02 0.60 0.33 -0.55 8.24 8.65 3njhA1 VAL 85 HA -0.01 0.18 0.77 -0.75 4.13 4.32 3njhA1 VAL 85 HB -0.13 0.07 0.05 -0.04 2.12 2.08 3njhA1 VAL 85 HG13 -0.21 -0.02 -0.12 -0.04 0.97 0.57 3njhA1 VAL 85 HG23 -0.64 -0.01 -0.06 -0.04 0.95 0.19 3njhA1 GLN 86 H -0.00 0.64 0.31 -0.55 8.47 8.86 3njhA1 GLN 86 HA 0.03 0.31 1.02 -0.75 4.36 4.96 3njhA1 GLN 86 HB2 -0.02 -0.08 -0.03 -0.04 2.15 1.98 3njhA1 GLN 86 HB3 -0.05 0.09 0.01 -0.04 2.02 2.03 3njhA1 GLN 86 HG2 0.02 0.07 -0.26 -0.04 2.40 2.19 3njhA1 GLN 86 HG3 0.03 -0.10 -0.39 -0.04 2.39 1.89 3njhA1 GLN 86 HE21 0.03 0.04 -0.12 -0.04 6.97 6.88 3njhA1 GLN 86 HE22 0.03 -0.06 -0.18 -0.04 7.69 7.43 3njhA1 LEU 87 H -0.01 0.59 0.36 -0.55 8.37 8.76 3njhA1 LEU 87 HA -0.06 0.26 1.01 -0.75 4.35 4.80 3njhA1 LEU 87 HB2 -0.04 -0.05 0.17 -0.04 1.64 1.68 3njhA1 LEU 87 HB3 -0.09 0.02 0.04 -0.04 1.64 1.57 3njhA1 LEU 87 HG -0.00 -0.02 -0.12 -0.04 1.64 1.45 3njhA1 LEU 87 HD13 -0.65 -0.01 -0.12 -0.04 0.93 0.11 3njhA1 LEU 87 HD23 -0.17 0.03 -0.11 -0.04 0.89 0.60 3njhA1 VAL 88 H -0.07 0.59 0.28 -0.55 8.24 8.50 3njhA1 VAL 88 HA -0.05 0.36 1.20 -0.75 4.13 4.89 3njhA1 VAL 88 HB -0.04 -0.09 0.03 -0.04 2.12 1.97 3njhA1 VAL 88 HG13 -0.04 0.02 -0.15 -0.04 0.97 0.76 3njhA1 VAL 88 HG23 -0.04 0.02 -0.31 -0.04 0.95 0.58 3njhA1 ASP 89 H -0.04 0.53 0.27 -0.55 8.40 8.61 3njhA1 ASP 89 HA -0.04 0.09 1.05 -0.75 4.63 4.97 3njhA1 ASP 89 HB2 -0.03 -0.01 0.07 -0.04 2.71 2.70 3njhA1 ASP 89 HB3 -0.03 -0.10 0.22 -0.04 2.70 2.75 3njhA1 LEU 90 H -0.03 0.18 0.08 -0.55 8.37 8.05 3njhA1 LEU 90 HA -0.02 0.17 0.75 -0.75 4.35 4.50 3njhA1 LEU 90 HB2 -0.03 0.03 0.01 -0.04 1.64 1.61 3njhA1 LEU 90 HB3 -0.02 0.03 0.14 -0.04 1.64 1.74 3njhA1 LEU 90 HG -0.03 -0.09 -0.28 -0.04 1.64 1.20 3njhA1 LEU 90 HD13 -0.03 0.01 -0.09 -0.04 0.93 0.77 3njhA1 LEU 90 HD23 -0.02 0.02 -0.11 -0.04 0.89 0.74 3njhA1 ASP 91 H -0.02 0.15 -0.07 -0.55 8.40 7.91 3njhA1 ASP 91 HA -0.01 0.17 0.52 -0.75 4.63 4.55 3njhA1 ASP 91 HB2 -0.01 -0.10 0.20 -0.04 2.71 2.76 3njhA1 ASP 91 HB3 -0.02 0.11 -0.14 -0.04 2.70 2.61 3njhA1 LYS 92 H -0.01 0.15 0.09 -0.55 8.42 8.10 3njhA1 LYS 92 HA -0.01 0.19 0.65 -0.75 4.32 4.40 3njhA1 LYS 92 HB2 -0.01 -0.01 0.10 -0.04 1.87 1.91 3njhA1 LYS 92 HB3 -0.01 0.04 0.18 -0.04 1.79 1.96 3njhA1 LYS 92 HG2 -0.01 0.04 -0.05 -0.04 1.46 1.41 3njhA1 LYS 92 HG3 -0.01 -0.06 -0.13 -0.04 1.46 1.22 3njhA1 LYS 92 HD2 -0.01 -0.01 0.00 -0.04 1.69 1.63 3njhA1 LYS 92 HD3 -0.00 0.01 0.02 -0.04 1.68 1.67 3njhA1 LYS 92 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.94 3njhA1 LYS 92 HE3 -0.00 0.02 -0.01 -0.04 2.99 2.96 3njhA1 THR 93 H -0.01 0.07 -0.31 -0.55 8.28 7.48 3njhA1 THR 93 HA -0.00 0.11 0.46 -0.75 4.39 4.20 3njhA1 THR 93 HB -0.01 0.19 0.02 -0.04 4.32 4.47 3njhA1 THR 93 HG23 -0.00 0.00 -0.21 -0.04 1.22 0.96 3njhA1 PRO 94 HA 0.00 0.23 0.62 -0.51 4.44 4.78 3njhA1 PRO 94 HB2 0.00 -0.09 -0.12 -0.04 2.28 2.02 3njhA1 PRO 94 HB3 0.00 0.17 -0.07 -0.04 2.02 2.09 3njhA1 PRO 94 HG2 0.00 -0.05 0.08 -0.04 2.03 2.02 3njhA1 PRO 94 HG3 -0.00 0.02 0.13 -0.04 2.03 2.14 3njhA1 PRO 94 HD2 0.00 0.02 0.22 -0.04 3.68 3.88 3njhA1 PRO 94 HD3 -0.00 0.25 0.38 -0.04 3.65 4.23 3njhA1 GLY 95 H 0.01 0.74 0.31 -0.55 8.43 8.94 3njhA1 GLY 95 HA2 0.01 -0.04 0.35 -0.51 4.01 3.83 3njhA1 GLY 95 HA3 0.01 0.18 0.57 -0.51 4.01 4.26 3njhA1 THR 96 H 0.02 0.26 0.19 -0.55 8.28 8.20 3njhA1 THR 96 HA 0.03 0.30 1.09 -0.75 4.39 5.06 3njhA1 THR 96 HB 0.01 -0.02 -0.10 -0.04 4.32 4.17 3njhA1 THR 96 HG23 0.01 -0.01 0.03 -0.04 1.22 1.21 3njhA1 THR 97 H 0.07 0.70 0.38 -0.55 8.28 8.88 3njhA1 THR 97 HA 0.08 0.15 0.77 -0.75 4.39 4.64 3njhA1 THR 97 HB 0.09 0.01 -0.09 -0.04 4.32 4.30 3njhA1 THR 97 HG23 0.22 -0.00 -0.10 -0.04 1.22 1.30 3njhA1 LYS 98 H 0.09 0.17 0.21 -0.55 8.42 8.33 3njhA1 LYS 98 HA -0.06 0.36 0.92 -0.75 4.32 4.79 3njhA1 LYS 98 HB2 -0.17 0.02 -0.05 -0.04 1.87 1.63 3njhA1 LYS 98 HB3 -0.08 0.03 -0.07 -0.04 1.79 1.62 3njhA1 LYS 98 HG2 -0.01 -0.09 0.07 -0.04 1.46 1.40 3njhA1 LYS 98 HG3 -0.06 -0.05 -0.07 -0.04 1.46 1.24 3njhA1 LYS 98 HD2 -0.07 0.05 -0.07 -0.04 1.69 1.56 3njhA1 LYS 98 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.52 3njhA1 LYS 98 HE2 -0.03 0.04 -0.03 -0.04 2.99 2.93 3njhA1 LYS 98 HE3 -0.02 0.00 -0.02 -0.04 2.99 2.91 3njhA1 PHE 99 H -0.58 0.47 0.28 -0.55 8.34 7.96 3njhA1 PHE 99 HA -0.59 0.20 0.94 -0.75 4.62 4.42 3njhA1 PHE 99 HB2 -1.12 0.09 -0.04 -0.04 3.15 2.04 3njhA1 PHE 99 HB3 -2.05 -0.02 -0.30 -0.04 3.06 0.66 3njhA1 PHE 99 HD2 -0.66 -0.03 -0.34 -0.04 7.28 6.21 3njhA1 PHE 99 HE2 -0.66 -0.01 -0.22 -0.04 7.38 6.45 3njhA1 PHE 99 HZ -0.07 0.00 -0.17 -0.04 7.32 7.04 3njhA1 GLN 100 H -0.30 0.65 0.33 -0.55 8.47 8.61 3njhA1 GLN 100 HA -0.38 0.08 0.83 -0.75 4.36 4.13 3njhA1 GLN 100 HB2 -0.15 -0.04 0.01 -0.04 2.15 1.93 3njhA1 GLN 100 HB3 -0.14 0.15 0.04 -0.04 2.02 2.02 3njhA1 GLN 100 HG2 -0.19 0.07 -0.28 -0.04 2.40 1.95 3njhA1 GLN 100 HG3 -0.22 -0.16 -0.50 -0.04 2.39 1.46 3njhA1 GLN 100 HE21 -0.07 -0.05 -0.05 -0.04 6.97 6.75 3njhA1 GLN 100 HE22 -0.10 0.28 -0.03 -0.04 7.69 7.79 3njhA1 PHE 101 H -0.09 0.11 0.17 -0.55 8.34 7.97 3njhA1 PHE 101 HA -0.00 0.12 0.75 -0.75 4.62 4.73 3njhA1 PHE 101 HB2 0.04 -0.06 0.04 -0.04 3.15 3.13 3njhA1 PHE 101 HB3 0.27 0.05 -0.03 -0.04 3.06 3.32 3njhA1 PHE 101 HD2 -0.14 0.01 -0.00 -0.04 7.28 7.10 3njhA1 PHE 101 HE2 -0.60 0.02 -0.09 -0.04 7.38 6.67 3njhA1 PHE 101 HZ -1.58 0.01 -0.12 -0.04 7.32 5.59 3njhA1 VAL 102 H 0.24 0.47 0.35 -0.55 8.24 8.76 3njhA1 VAL 102 HA 0.11 0.36 1.04 -0.75 4.13 4.88 3njhA1 VAL 102 HB 0.10 -0.04 0.01 -0.04 2.12 2.14 3njhA1 VAL 102 HG13 0.07 0.01 -0.19 -0.04 0.97 0.81 3njhA1 VAL 102 HG23 0.02 0.00 -0.20 -0.04 0.95 0.73 3njhA1 LEU 103 H 0.14 0.85 0.35 -0.55 8.37 9.16 3njhA1 LEU 103 HA 0.15 0.15 1.26 -0.75 4.35 5.15 3njhA1 LEU 103 HB2 0.13 -0.05 -0.02 -0.04 1.64 1.65 3njhA1 LEU 103 HB3 0.04 0.11 0.04 -0.04 1.64 1.79 3njhA1 LEU 103 HG 0.30 -0.02 -0.49 -0.04 1.64 1.39 3njhA1 LEU 103 HD13 0.39 0.01 -0.33 -0.04 0.93 0.96 3njhA1 LEU 103 HD23 -0.16 -0.02 -0.27 -0.04 0.89 0.39 3njhA1 SER 104 H 0.06 0.46 0.27 -0.55 8.46 8.69 3njhA1 SER 104 HA 0.04 0.15 0.89 -0.75 4.49 4.82 3njhA1 SER 104 HB2 0.03 0.09 0.09 -0.04 3.95 4.11 3njhA1 SER 104 HB3 0.04 -0.04 0.06 -0.04 3.93 3.95 3njhA1 ASN 105 H 0.02 0.32 0.18 -0.55 8.53 8.50 3njhA1 ASN 105 HA -0.01 0.35 0.59 -0.75 4.76 4.94 3njhA1 ASN 105 HB2 -0.01 0.14 0.10 -0.04 2.88 3.07 3njhA1 ASN 105 HB3 0.01 -0.05 -0.20 -0.04 2.79 2.51 3njhA1 ASN 105 HD21 0.01 -0.10 -0.06 -0.04 7.03 6.84 3njhA1 ASN 105 HD22 0.02 0.07 -0.06 -0.04 7.74 7.73 3njhA1 THR 106 H -0.01 0.64 0.21 -0.55 8.28 8.57 3njhA1 THR 106 HA 0.00 0.18 0.69 -0.75 4.39 4.50 3njhA1 THR 106 HB -0.00 -0.02 0.10 -0.04 4.32 4.35 3njhA1 THR 106 HG23 -0.01 0.05 -0.02 -0.04 1.22 1.20 3njhA1 ALA 107 H -0.00 0.05 -0.13 -0.55 8.40 7.77 3njhA1 ALA 107 HA -0.00 0.13 0.61 -0.75 4.34 4.32 3njhA1 ALA 107 HB3 -0.00 -0.02 0.03 -0.04 1.41 1.38 3njhA1 ASN 108 H 0.00 0.13 -0.00 -0.55 8.53 8.11 3njhA1 ASN 108 HA 0.01 0.19 0.49 -0.75 4.76 4.69 3njhA1 ASN 108 HB2 0.01 -0.10 0.17 -0.04 2.88 2.92 3njhA1 ASN 108 HB3 0.00 0.12 -0.08 -0.04 2.79 2.79 3njhA1 ASN 108 HD21 0.01 0.04 -0.04 -0.04 7.03 6.99 3njhA1 ASN 108 HD22 0.01 0.04 -0.05 -0.04 7.74 7.70 3njhA1 THR 109 H 0.01 0.13 0.10 -0.55 8.28 7.97 3njhA1 THR 109 HA 0.01 0.22 0.64 -0.75 4.39 4.52 3njhA1 THR 109 HB 0.01 0.01 0.15 -0.04 4.32 4.45 3njhA1 THR 109 HG23 0.01 0.01 -0.05 -0.04 1.22 1.14 3njhA1 LEU 110 H 0.01 -0.02 -0.22 -0.55 8.37 7.60 3njhA1 LEU 110 HA 0.02 0.06 0.70 -0.75 4.35 4.38 3njhA1 LEU 110 HB2 0.02 -0.05 -0.01 -0.04 1.64 1.56 3njhA1 LEU 110 HB3 0.02 0.17 -0.07 -0.04 1.64 1.72 3njhA1 LEU 110 HG 0.01 0.02 0.02 -0.04 1.64 1.66 3njhA1 LEU 110 HD13 0.01 -0.03 -0.03 -0.04 0.93 0.84 3njhA1 LEU 110 HD23 0.01 0.01 -0.01 -0.04 0.89 0.86 3njhA1 LEU 111 H 0.03 0.07 0.15 -0.55 8.37 8.07 3njhA1 LEU 111 HA 0.04 0.18 0.64 -0.75 4.35 4.46 3njhA1 LEU 111 HB2 0.03 -0.06 0.04 -0.04 1.64 1.62 3njhA1 LEU 111 HB3 0.05 0.03 0.06 -0.04 1.64 1.74 3njhA1 LEU 111 HG 0.03 -0.01 0.03 -0.04 1.64 1.65 3njhA1 LEU 111 HD13 0.04 -0.01 -0.09 -0.04 0.93 0.83 3njhA1 LEU 111 HD23 0.04 0.00 -0.15 -0.04 0.89 0.74 3njhA1 VAL 112 H 0.07 0.88 0.37 -0.55 8.24 9.01 3njhA1 VAL 112 HA 0.07 0.15 0.88 -0.75 4.13 4.47 3njhA1 VAL 112 HB 0.12 -0.09 0.01 -0.04 2.12 2.12 3njhA1 VAL 112 HG13 0.20 -0.01 -0.20 -0.04 0.97 0.92 3njhA1 VAL 112 HG23 0.05 0.02 -0.20 -0.04 0.95 0.78 3njhA1 LEU 113 H 0.05 0.23 0.12 -0.55 8.37 8.22 3njhA1 LEU 113 HA 0.02 0.41 1.13 -0.75 4.35 5.16 3njhA1 LEU 113 HB2 -0.02 -0.02 -0.01 -0.04 1.64 1.55 3njhA1 LEU 113 HB3 -0.05 0.10 -0.03 -0.04 1.64 1.62 3njhA1 LEU 113 HG 0.02 -0.06 -0.35 -0.04 1.64 1.21 3njhA1 LEU 113 HD13 -0.01 -0.00 -0.09 -0.04 0.93 0.79 3njhA1 LEU 113 HD23 0.01 0.02 -0.14 -0.04 0.89 0.74 3njhA1 SER 114 H -0.14 0.35 0.18 -0.55 8.46 8.30 3njhA1 SER 114 HA -0.85 0.14 0.66 -0.75 4.49 3.68 3njhA1 SER 114 HB2 -0.49 0.04 0.10 -0.04 3.95 3.55 3njhA1 SER 114 HB3 -0.96 -0.00 0.09 -0.04 3.93 3.02 3njhA1 PRO 115 HA -0.07 0.14 0.38 -0.51 4.44 4.38 3njhA1 PRO 115 HB2 -0.02 0.02 0.00 -0.04 2.28 2.24 3njhA1 PRO 115 HB3 -0.02 0.07 0.08 -0.04 2.02 2.12 3njhA1 PRO 115 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 3njhA1 PRO 115 HG3 0.03 0.07 0.12 -0.04 2.03 2.21 3njhA1 PRO 115 HD2 -0.19 0.01 0.23 -0.04 3.68 3.69 3njhA1 PRO 115 HD3 -0.13 0.21 0.26 -0.04 3.65 3.95 3njhA1 ASP 116 H -0.07 0.08 -0.10 -0.55 8.40 7.76 3njhA1 ASP 116 HA -0.06 0.23 0.74 -0.75 4.63 4.79 3njhA1 ASP 116 HB2 0.02 -0.06 0.14 -0.04 2.71 2.77 3njhA1 ASP 116 HB3 -0.02 0.04 -0.02 -0.04 2.70 2.66 3njhA1 PRO 117 HA -0.32 0.19 0.36 -0.51 4.44 4.16 3njhA1 PRO 117 HB2 -0.15 -0.03 0.03 -0.04 2.28 2.09 3njhA1 PRO 117 HB3 -0.21 -0.03 -0.03 -0.04 2.02 1.71 3njhA1 PRO 117 HG2 -0.10 0.02 0.03 -0.04 2.03 1.94 3njhA1 PRO 117 HG3 -0.13 0.06 -0.04 -0.04 2.03 1.88 3njhA1 PRO 117 HD2 -0.09 0.04 0.16 -0.04 3.68 3.76 3njhA1 PRO 117 HD3 -0.09 0.39 0.30 -0.04 3.65 4.21 3njhA1 GLN 118 H -0.69 0.38 0.36 -0.55 8.47 7.98 3njhA1 GLN 118 HA -0.30 0.00 0.75 -0.75 4.36 4.05 3njhA1 GLN 118 HB2 -1.26 0.00 0.15 -0.04 2.15 1.00 3njhA1 GLN 118 HB3 -0.79 -0.02 -0.10 -0.04 2.02 1.07 3njhA1 GLN 118 HG2 -0.32 0.00 0.06 -0.04 2.40 2.09 3njhA1 GLN 118 HG3 -0.53 0.00 0.00 -0.04 2.39 1.82 3njhA1 GLN 118 HE21 -0.04 0.10 0.04 -0.04 6.97 7.02 3njhA1 GLN 118 HE22 -0.14 -0.09 0.12 -0.04 7.69 7.54 3njhA1 ILE 119 H -0.15 0.21 0.13 -0.55 8.25 7.88 3njhA1 ILE 119 HA -0.08 0.30 0.98 -0.75 4.18 4.62 3njhA1 ILE 119 HB -0.04 -0.09 0.04 -0.04 1.89 1.76 3njhA1 ILE 119 HG12 -0.08 0.04 -0.18 -0.04 1.49 1.23 3njhA1 ILE 119 HG13 -0.10 0.05 -0.13 -0.04 1.21 0.99 3njhA1 ILE 119 HG23 -0.01 0.00 -0.21 -0.04 0.93 0.68 3njhA1 ILE 119 HD13 -0.03 -0.00 -0.06 -0.04 0.88 0.74 3njhA1 ILE 120 H 0.08 0.74 0.33 -0.55 8.25 8.85 3njhA1 ILE 120 HA 0.07 0.34 1.03 -0.75 4.18 4.86 3njhA1 ILE 120 HB 0.18 -0.05 0.07 -0.04 1.89 2.05 3njhA1 ILE 120 HG12 0.25 -0.01 -0.37 -0.04 1.49 1.32 3njhA1 ILE 120 HG13 0.29 -0.04 -0.18 -0.04 1.21 1.24 3njhA1 ILE 120 HG23 0.06 -0.00 -0.33 -0.04 0.93 0.62 3njhA1 ILE 120 HD13 0.11 0.01 -0.21 -0.04 0.88 0.74 3njhA1 ASN 121 H 0.03 0.54 0.18 -0.55 8.53 8.73 3njhA1 ASN 121 HA 0.02 0.19 1.02 -0.75 4.76 5.24 3njhA1 ASN 121 HB2 0.01 0.00 0.13 -0.04 2.88 2.99 3njhA1 ASN 121 HB3 0.01 0.02 -0.04 -0.04 2.79 2.74 3njhA1 ASN 121 HD21 0.00 -0.02 -0.08 -0.04 7.03 6.90 3njhA1 ASN 121 HD22 0.01 0.01 -0.05 -0.04 7.74 7.66 3njhA1 ARG 122 H 0.02 0.74 0.30 -0.55 8.46 8.97 3njhA1 ARG 122 HA 0.01 0.25 1.04 -0.75 4.34 4.89 3njhA1 ARG 122 HB2 0.01 -0.13 0.08 -0.04 1.90 1.81 3njhA1 ARG 122 HB3 0.01 -0.01 0.23 -0.04 1.80 1.99 3njhA1 ARG 122 HG2 0.00 -0.05 -0.17 -0.04 1.67 1.41 3njhA1 ARG 122 HG3 0.00 0.12 -0.06 -0.04 1.67 1.69 3njhA1 ARG 122 HD2 -0.00 -0.08 -0.15 -0.04 3.22 2.95 3njhA1 ARG 122 HD3 -0.00 0.04 -0.11 -0.04 3.22 3.10 3njhA1 PRO 123 HA 0.01 -0.04 0.24 -0.51 4.44 4.14 3njhA1 PRO 123 HB2 0.00 0.08 -0.05 -0.04 2.28 2.27 3njhA1 PRO 123 HB3 0.00 -0.02 0.06 -0.04 2.02 2.02 3njhA1 PRO 123 HG2 0.00 0.02 0.03 -0.04 2.03 2.04 3njhA1 PRO 123 HG3 0.01 0.00 0.03 -0.04 2.03 2.03 3njhA1 PRO 123 HD2 0.00 0.18 0.17 -0.04 3.68 3.99 3njhA1 PRO 123 HD3 0.01 0.30 0.24 -0.04 3.65 4.16 3njhA1 GLN 124 H 0.00 0.06 0.06 -0.55 8.47 8.05 3njhA1 GLN 124 HA 0.00 0.12 0.13 -0.75 4.36 3.86 3njhA1 GLN 124 HB2 0.00 -0.01 0.08 -0.04 2.15 2.19 3njhA1 GLN 124 HB3 0.00 -0.02 0.09 -0.04 2.02 2.05 3njhA1 GLN 124 HG2 0.00 0.01 0.05 -0.04 2.40 2.42 3njhA1 GLN 124 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 3njhA1 GLN 124 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 3njhA1 GLN 124 HE22 0.00 0.01 0.02 -0.04 7.69 7.68