============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 13 1.000 98.328 12.667 -18.057 -99.200 -91.000 PHE 14 1.000 96.009 20.084 -20.060 -99.200 -91.000 PHE 17 1.000 94.896 23.133 -12.541 -99.200 -91.000 TRP 22 1.040 93.534 20.672 -6.506 -99.200 -91.000 TRP6 22 1.020 95.823 21.175 -6.508 -99.200 -91.000 TRP 25 1.040 92.244 25.009 -5.781 -99.200 -91.000 TRP6 25 1.020 94.385 25.911 -5.297 -99.200 -91.000 TYR 32 0.840 99.068 19.916 -13.372 -99.200 -91.000 HIS 33 0.900 101.159 20.872 -20.983 -99.200 -91.000 TYR 36 0.840 105.183 10.114 -17.333 -99.200 -91.000 HIS 44 0.900 127.925 8.347 -12.559 -99.200 -91.000 TYR 62 0.840 96.387 31.406 -6.795 -99.200 -91.000 TYR 63 0.840 87.792 32.719 -7.144 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nysB1 LEU 2 HA -0.00 0.13 0.23 -0.75 4.35 3.95 1nysB1 LEU 2 HB2 -0.00 -0.02 0.08 -0.04 1.64 1.65 1nysB1 LEU 2 HB3 -0.01 -0.07 0.02 -0.04 1.64 1.54 1nysB1 LEU 2 HG -0.01 0.01 -0.04 -0.04 1.64 1.57 1nysB1 LEU 2 HD13 -0.00 -0.02 0.10 -0.04 0.93 0.97 1nysB1 LEU 2 HD23 -0.00 -0.02 0.01 -0.04 0.89 0.84 1nysB1 GLU 3 H -0.01 0.13 0.11 -0.55 8.60 8.28 1nysB1 GLU 3 HA -0.02 0.07 0.40 -0.75 4.29 3.99 1nysB1 CYS 4 H -0.01 -0.03 0.07 -0.55 8.50 7.98 1nysB1 CYS 4 HA -0.01 -0.05 0.29 -0.75 4.58 4.05 1nysB1 CYS 4 HB2 -0.04 -0.06 -0.42 -0.04 2.97 2.41 1nysB1 CYS 4 HB3 -0.04 0.13 0.47 -0.04 2.97 3.49 1nysB1 ASP 5 H -0.01 -0.02 0.13 -0.55 8.40 7.95 1nysB1 ASP 5 HA -0.01 0.29 0.97 -0.75 4.63 5.13 1nysB1 GLY 6 H -0.00 0.04 0.10 -0.55 8.43 8.02 1nysB1 GLY 6 HA2 0.00 0.05 0.17 -0.51 4.01 3.72 1nysB1 GLY 6 HA3 0.00 0.07 0.19 -0.51 4.01 3.76 1nysB1 ASN 9 HA 0.01 -0.04 0.25 -0.75 4.76 4.23 1nysB1 ILE 10 H 0.01 0.11 0.11 -0.55 8.25 7.92 1nysB1 ILE 10 HA 0.01 0.08 0.92 -0.75 4.18 4.43 1nysB1 ILE 10 HB 0.00 -0.00 0.01 -0.04 1.89 1.86 1nysB1 ILE 10 HG12 0.01 0.03 -0.09 -0.04 1.49 1.40 1nysB1 ILE 10 HG13 0.01 -0.13 -0.06 -0.04 1.21 0.99 1nysB1 ILE 10 HG23 0.01 0.10 0.01 -0.04 0.93 1.01 1nysB1 ILE 10 HD13 0.00 -0.00 -0.02 -0.04 0.88 0.82 1nysB1 CYS 11 H 0.01 0.58 0.03 -0.55 8.50 8.58 1nysB1 CYS 11 HA 0.02 -0.05 0.02 -0.75 4.58 3.82 1nysB1 CYS 11 HB2 0.02 0.04 -0.08 -0.04 2.97 2.90 1nysB1 CYS 11 HB3 0.01 -0.00 -0.01 -0.04 2.97 2.92 1nysB1 CYS 12 H 0.01 0.56 0.09 -0.55 8.50 8.62 1nysB1 CYS 12 HA -0.01 0.10 0.62 -0.75 4.58 4.54 1nysB1 CYS 12 HB2 0.00 0.10 0.08 -0.04 2.97 3.11 1nysB1 CYS 12 HB3 -0.01 -0.10 -0.09 -0.04 2.97 2.72 1nysB1 LYS 13 H -0.04 0.33 -0.06 -0.55 8.42 8.09 1nysB1 LYS 13 HA -0.07 0.20 1.02 -0.75 4.32 4.72 1nysB1 LYS 13 HB2 -0.03 -0.14 -0.09 -0.04 1.87 1.57 1nysB1 LYS 13 HB3 -0.03 0.23 0.17 -0.04 1.79 2.11 1nysB1 LYS 13 HG2 -0.06 -0.03 -0.14 -0.04 1.46 1.19 1nysB1 LYS 13 HG3 -0.07 0.06 -0.30 -0.04 1.46 1.11 1nysB1 LYS 13 HD2 -0.02 -0.01 -0.30 -0.04 1.69 1.32 1nysB1 LYS 13 HD3 -0.02 -0.02 -0.10 -0.04 1.68 1.51 1nysB1 LYS 13 HE2 -0.03 -0.02 0.01 -0.04 2.99 2.91 1nysB1 LYS 13 HE3 -0.03 -0.07 -0.03 -0.04 2.99 2.82 1nysB1 LYS 14 H -0.33 0.37 0.19 -0.55 8.42 8.10 1nysB1 LYS 14 HA -0.18 0.11 0.61 -0.75 4.32 4.11 1nysB1 GLN 15 H -0.07 0.20 0.23 -0.55 8.47 8.28 1nysB1 GLN 15 HA 0.01 0.11 0.86 -0.75 4.36 4.58 1nysB1 GLN 15 HB2 -0.01 0.10 0.16 -0.04 2.15 2.36 1nysB1 GLN 15 HB3 0.04 -0.06 0.09 -0.04 2.02 2.05 1nysB1 GLN 15 HG2 0.09 -0.08 -0.05 -0.04 2.40 2.32 1nysB1 GLN 15 HG3 0.01 0.07 0.00 -0.04 2.39 2.43 1nysB1 GLN 15 HE21 -0.05 -0.02 0.00 -0.04 6.97 6.87 1nysB1 GLN 15 HE22 -0.09 -0.05 -0.02 -0.04 7.69 7.49 1nysB1 PHE 16 H 0.14 0.28 0.01 -0.55 8.34 8.21 1nysB1 PHE 16 HA 0.01 0.10 0.91 -0.75 4.62 4.89 1nysB1 PHE 16 HB2 0.08 -0.04 -0.13 -0.04 3.15 3.01 1nysB1 PHE 16 HB3 0.04 0.46 0.17 -0.04 3.06 3.69 1nysB1 PHE 16 HD2 -0.05 -0.01 -0.02 -0.04 7.28 7.16 1nysB1 PHE 16 HE2 -0.09 -0.08 -0.02 -0.04 7.38 7.15 1nysB1 PHE 16 HZ -0.07 -0.09 0.05 -0.04 7.32 7.17 1nysB1 PHE 17 H -0.59 0.14 0.16 -0.55 8.34 7.50 1nysB1 PHE 17 HA -0.72 0.24 1.03 -0.75 4.62 4.42 1nysB1 PHE 17 HB2 -0.46 0.00 -0.01 -0.04 3.15 2.64 1nysB1 PHE 17 HB3 -0.47 -0.03 0.02 -0.04 3.06 2.54 1nysB1 PHE 17 HD2 -0.78 -0.02 -0.25 -0.04 7.28 6.19 1nysB1 PHE 17 HE2 -0.22 -0.02 -0.27 -0.04 7.38 6.83 1nysB1 PHE 17 HZ -0.17 -0.11 -0.14 -0.04 7.32 6.86 1nysB1 VAL 18 H -2.08 0.54 0.35 -0.55 8.24 6.49 1nysB1 VAL 18 HA -0.58 0.18 1.05 -0.75 4.13 4.03 1nysB1 VAL 18 HB -1.35 -0.05 0.03 -0.04 2.12 0.71 1nysB1 VAL 18 HG13 -0.23 0.01 -0.22 -0.04 0.97 0.50 1nysB1 VAL 18 HG23 -0.29 0.01 -0.25 -0.04 0.95 0.39 1nysB1 SER 19 H -0.24 0.19 0.18 -0.55 8.46 8.05 1nysB1 SER 19 HA -0.17 0.23 0.81 -0.75 4.49 4.60 1nysB1 SER 19 HB2 0.05 0.12 0.13 -0.04 3.95 4.21 1nysB1 SER 19 HB3 -0.03 0.08 0.22 -0.04 3.93 4.16 1nysB1 PHE 20 H -0.03 0.82 0.40 -0.55 8.34 8.97 1nysB1 PHE 20 HA 0.02 0.12 0.42 -0.75 4.62 4.43 1nysB1 PHE 20 HB2 0.06 0.19 0.02 -0.04 3.15 3.38 1nysB1 PHE 20 HB3 0.13 -0.15 -0.22 -0.04 3.06 2.78 1nysB1 PHE 20 HD2 0.03 0.02 -0.24 -0.04 7.28 7.05 1nysB1 PHE 20 HE2 -0.15 0.05 -0.24 -0.04 7.38 7.00 1nysB1 PHE 20 HZ -0.19 0.02 -0.21 -0.04 7.32 6.91 1nysB1 LYS 21 H 0.12 0.11 -0.27 -0.55 8.42 7.83 1nysB1 LYS 21 HA 0.16 0.02 0.60 -0.75 4.32 4.35 1nysB1 LYS 21 HB2 0.11 0.07 0.11 -0.04 1.87 2.12 1nysB1 LYS 21 HB3 0.07 0.01 0.08 -0.04 1.79 1.91 1nysB1 LYS 21 HG2 0.07 0.03 -0.08 -0.04 1.46 1.44 1nysB1 LYS 21 HG3 0.10 0.00 0.07 -0.04 1.46 1.58 1nysB1 LYS 21 HD2 0.07 0.03 0.01 -0.04 1.69 1.77 1nysB1 LYS 21 HD3 0.06 -0.01 0.01 -0.04 1.68 1.70 1nysB1 LYS 21 HE2 0.05 0.01 -0.01 -0.04 2.99 3.00 1nysB1 LYS 21 HE3 0.04 0.02 -0.01 -0.04 2.99 3.01 1nysB1 ASP 22 H 0.04 0.09 -0.18 -0.55 8.40 7.80 1nysB1 ASP 22 HA 0.04 0.12 0.37 -0.75 4.63 4.40 1nysB1 ASP 22 HB2 -0.02 0.08 0.15 -0.04 2.71 2.88 1nysB1 ASP 22 HB3 0.01 0.06 0.21 -0.04 2.70 2.94 1nysB1 ILE 23 H 0.08 -0.15 -1.20 -0.55 8.25 6.42 1nysB1 ILE 23 HA -0.04 0.22 0.81 -0.75 4.18 4.42 1nysB1 ILE 23 HB -0.08 -0.06 -0.03 -0.04 1.89 1.68 1nysB1 ILE 23 HG12 -0.09 0.08 -0.03 -0.04 1.49 1.41 1nysB1 ILE 23 HG13 -0.06 -0.02 -0.48 -0.04 1.21 0.61 1nysB1 ILE 23 HG23 -0.61 -0.00 -0.02 -0.04 0.93 0.25 1nysB1 ILE 23 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.64 1nysB1 GLY 24 H 0.15 0.08 -0.00 -0.55 8.43 8.11 1nysB1 GLY 24 HA2 0.20 0.02 0.41 -0.51 4.01 4.13 1nysB1 GLY 24 HA3 0.25 0.22 0.84 -0.51 4.01 4.81 1nysB1 TRP 25 H 0.43 0.23 -0.02 -0.55 7.97 8.06 1nysB1 TRP 25 HA 0.45 0.16 0.73 -0.75 4.62 5.20 1nysB1 TRP 25 HB2 0.19 0.01 0.07 -0.04 3.23 3.46 1nysB1 TRP 25 HB3 -0.25 -0.02 0.08 -0.04 3.23 3.00 1nysB1 TRP 25 HD1 0.26 -0.03 -0.53 -0.04 7.22 6.87 1nysB1 TRP 25 HE1 0.12 0.02 -0.06 -0.04 10.20 10.24 1nysB1 TRP 25 HE3 -0.21 -0.01 -0.07 -0.04 7.59 7.26 1nysB1 TRP 25 HZ2 0.10 0.00 -0.03 -0.04 7.44 7.47 1nysB1 TRP 25 HZ3 0.06 0.01 -0.06 -0.04 7.13 7.09 1nysB1 TRP 25 HH2 0.13 0.01 -0.04 -0.04 7.19 7.25 1nysB1 ASN 26 H 0.29 0.19 -0.27 -0.55 8.53 8.19 1nysB1 ASN 26 HA 0.14 0.14 0.28 -0.75 4.76 4.57 1nysB1 ASN 26 HB2 0.14 0.08 0.03 -0.04 2.88 3.08 1nysB1 ASN 26 HB3 0.19 -0.16 -0.14 -0.04 2.79 2.63 1nysB1 ASN 26 HD21 0.11 0.04 0.01 -0.04 7.03 7.14 1nysB1 ASN 26 HD22 0.11 -0.03 0.01 -0.04 7.74 7.79 1nysB1 ASP 27 H 0.24 0.12 -0.48 -0.55 8.40 7.73 1nysB1 ASP 27 HA 0.14 0.15 0.50 -0.75 4.63 4.66 1nysB1 ASP 27 HB2 0.19 0.04 0.07 -0.04 2.71 2.96 1nysB1 ASP 27 HB3 0.12 0.01 -0.03 -0.04 2.70 2.76 1nysB1 TRP 28 H 0.42 0.19 -0.07 -0.55 7.97 7.97 1nysB1 TRP 28 HA 0.14 0.18 0.85 -0.75 4.62 5.03 1nysB1 TRP 28 HB2 -0.02 0.07 0.15 -0.04 3.23 3.40 1nysB1 TRP 28 HB3 -0.07 -0.04 0.03 -0.04 3.23 3.11 1nysB1 TRP 28 HD1 -0.14 -0.06 0.13 -0.04 7.22 7.11 1nysB1 TRP 28 HE1 -1.79 -0.05 0.00 -0.04 10.20 8.31 1nysB1 TRP 28 HE3 -0.06 0.19 0.03 -0.04 7.59 7.71 1nysB1 TRP 28 HZ2 -2.27 -0.01 -0.05 -0.04 7.44 5.07 1nysB1 TRP 28 HZ3 -0.42 -0.04 -0.06 -0.04 7.13 6.57 1nysB1 TRP 28 HH2 -0.58 -0.01 -0.06 -0.04 7.19 6.50 1nysB1 ILE 29 H -0.25 0.36 -0.21 -0.55 8.25 7.60 1nysB1 ILE 29 HA -0.38 0.05 0.99 -0.75 4.18 4.09 1nysB1 ILE 29 HB -0.67 0.00 0.01 -0.04 1.89 1.19 1nysB1 ILE 29 HG12 -1.58 -0.00 -0.14 -0.04 1.49 -0.27 1nysB1 ILE 29 HG13 -2.25 -0.05 -0.18 -0.04 1.21 -1.32 1nysB1 ILE 29 HG23 -0.52 -0.00 -0.28 -0.04 0.93 0.09 1nysB1 ILE 29 HD13 -1.57 -0.02 -0.12 -0.04 0.88 -0.88 1nysB1 ILE 30 H -0.13 0.41 0.46 -0.55 8.25 8.44 1nysB1 ILE 30 HA -0.00 0.08 0.50 -0.75 4.18 4.01 1nysB1 ILE 30 HB -0.13 0.17 0.15 -0.04 1.89 2.04 1nysB1 ILE 30 HG12 -0.11 0.01 -0.06 -0.04 1.49 1.30 1nysB1 ILE 30 HG13 -0.34 -0.04 -0.03 -0.04 1.21 0.77 1nysB1 ILE 30 HG23 -0.05 -0.04 -0.09 -0.04 0.93 0.71 1nysB1 ILE 30 HD13 -0.57 -0.03 -0.13 -0.04 0.88 0.12 1nysB1 ALA 31 H -0.05 0.36 0.25 -0.55 8.40 8.41 1nysB1 ALA 31 HA 0.07 0.01 0.42 -0.75 4.34 4.08 1nysB1 ALA 31 HB3 0.02 0.00 -0.01 -0.04 1.41 1.38 1nysB1 PRO 32 HA 0.10 0.09 0.39 -0.51 4.44 4.51 1nysB1 PRO 32 HB2 0.17 -0.16 0.24 -0.04 2.28 2.49 1nysB1 PRO 32 HB3 0.12 0.05 0.19 -0.04 2.02 2.33 1nysB1 PRO 32 HG2 0.28 0.06 -0.01 -0.04 2.03 2.33 1nysB1 PRO 32 HG3 0.18 0.06 0.18 -0.04 2.03 2.40 1nysB1 PRO 32 HD2 0.19 0.07 0.37 -0.04 3.68 4.26 1nysB1 PRO 32 HD3 0.11 0.30 0.34 -0.04 3.65 4.36 1nysB1 SER 33 H 0.15 0.12 0.18 -0.55 8.46 8.37 1nysB1 SER 33 HA 0.24 0.24 0.60 -0.75 4.49 4.81 1nysB1 SER 33 HB2 0.13 -0.04 0.16 -0.04 3.95 4.16 1nysB1 SER 33 HB3 0.11 0.05 0.13 -0.04 3.93 4.18 1nysB1 GLY 34 H 0.16 0.17 -0.01 -0.55 8.43 8.21 1nysB1 GLY 34 HA2 -1.04 0.02 0.52 -0.51 4.01 2.99 1nysB1 GLY 34 HA3 -0.48 0.11 0.48 -0.51 4.01 3.61 1nysB1 TYR 35 H -1.10 0.47 0.31 -0.55 8.29 7.42 1nysB1 TYR 35 HA -0.14 0.15 0.75 -0.75 4.56 4.57 1nysB1 TYR 35 HB2 -0.07 0.02 0.10 -0.04 3.06 3.08 1nysB1 TYR 35 HB3 -0.19 0.04 -0.24 -0.04 2.98 2.55 1nysB1 TYR 35 HD2 -0.59 0.05 -0.14 -0.04 7.15 6.43 1nysB1 TYR 35 HE2 -0.19 0.01 -0.15 -0.04 6.85 6.48 1nysB1 HIS 36 H 0.19 0.21 0.14 -0.55 8.41 8.40 1nysB1 HIS 36 HA -0.24 0.21 1.02 -0.75 4.63 4.86 1nysB1 HIS 36 HB2 0.04 -0.02 0.21 -0.04 3.26 3.45 1nysB1 HIS 36 HB3 0.00 0.05 -0.00 -0.04 3.20 3.21 1nysB1 HIS 36 HD2 0.03 0.01 -0.18 -0.04 6.97 6.79 1nysB1 HIS 36 HE1 0.09 -0.01 -0.08 -0.04 7.75 7.70 1nysB1 ALA 37 H -0.38 0.39 0.20 -0.55 8.40 8.06 1nysB1 ALA 37 HA 0.05 0.10 0.69 -0.75 4.34 4.42 1nysB1 ALA 37 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1nysB1 ASN 38 H 0.11 0.20 0.18 -0.55 8.53 8.47 1nysB1 ASN 38 HA 0.02 0.15 0.87 -0.75 4.76 5.05 1nysB1 ASN 38 HB2 0.06 -0.11 0.19 -0.04 2.88 2.98 1nysB1 ASN 38 HB3 -0.01 0.14 0.06 -0.04 2.79 2.94 1nysB1 ASN 38 HD21 0.00 -0.13 0.00 -0.04 7.03 6.86 1nysB1 ASN 38 HD22 0.02 0.55 0.13 -0.04 7.74 8.39 1nysB1 TYR 39 H -0.38 0.42 0.25 -0.55 8.29 8.03 1nysB1 TYR 39 HA 0.02 0.15 0.77 -0.75 4.56 4.75 1nysB1 TYR 39 HB2 -0.01 -0.01 0.03 -0.04 3.06 3.03 1nysB1 TYR 39 HB3 -0.00 0.04 -0.15 -0.04 2.98 2.83 1nysB1 TYR 39 HD2 -0.02 0.06 -0.34 -0.04 7.15 6.81 1nysB1 TYR 39 HE2 -0.09 0.00 -0.11 -0.04 6.85 6.62 1nysB1 CYS 40 H 0.17 0.16 0.10 -0.55 8.50 8.38 1nysB1 CYS 40 HA 0.03 0.34 1.10 -0.75 4.58 5.30 1nysB1 CYS 40 HB2 0.06 0.02 0.05 -0.04 2.97 3.07 1nysB1 CYS 40 HB3 0.04 0.04 -0.32 -0.04 2.97 2.69 1nysB1 GLU 41 H 0.05 0.50 0.17 -0.55 8.60 8.77 1nysB1 GLU 41 HA 0.08 0.15 0.93 -0.75 4.29 4.70 1nysB1 GLY 42 H 0.04 0.21 0.12 -0.55 8.43 8.25 1nysB1 GLY 42 HA2 0.02 0.19 0.13 -0.51 4.01 3.84 1nysB1 GLY 42 HA3 0.02 0.01 0.16 -0.51 4.01 3.69 1nysB1 GLU 43 H 0.01 0.81 0.51 -0.55 8.60 9.39 1nysB1 GLU 43 HA 0.01 0.06 0.62 -0.75 4.29 4.22 1nysB1 GLU 43 HB2 0.01 0.04 0.13 -0.04 2.09 2.23 1nysB1 GLU 43 HB3 0.01 -0.04 0.01 -0.04 1.99 1.93 1nysB1 GLU 43 HG2 0.01 0.02 -0.17 -0.04 2.34 2.16 1nysB1 GLU 43 HG3 0.01 -0.00 0.07 -0.04 2.34 2.37 1nysB1 CYS 44 H 0.02 0.24 0.24 -0.55 8.50 8.45 1nysB1 CYS 44 HA 0.02 0.13 0.88 -0.75 4.58 4.85 1nysB1 CYS 44 HB2 0.03 0.17 0.05 -0.04 2.97 3.18 1nysB1 CYS 44 HB3 0.03 0.08 -0.16 -0.04 2.97 2.89 1nysB1 PRO 45 HA 0.01 0.00 0.32 -0.51 4.44 4.27 1nysB1 PRO 45 HB2 -0.00 0.17 0.03 -0.04 2.28 2.44 1nysB1 PRO 45 HB3 0.00 -0.02 0.12 -0.04 2.02 2.09 1nysB1 PRO 45 HG2 0.01 0.06 -0.02 -0.04 2.03 2.04 1nysB1 PRO 45 HG3 0.00 0.03 0.04 -0.04 2.03 2.06 1nysB1 PRO 45 HD2 0.01 0.09 0.20 -0.04 3.68 3.94 1nysB1 PRO 45 HD3 0.01 0.10 0.08 -0.04 3.65 3.81 1nysB1 SER 46 H 0.01 0.08 0.17 -0.55 8.46 8.18 1nysB1 SER 46 HA 0.06 0.18 0.92 -0.75 4.49 4.89 1nysB1 SER 46 HB2 0.02 -0.06 0.08 -0.04 3.95 3.95 1nysB1 SER 46 HB3 0.02 -0.02 0.09 -0.04 3.93 3.98 1nysB1 HIS 47 H 0.15 0.29 0.27 -0.55 8.41 8.58 1nysB1 HIS 47 HA 0.00 0.05 0.50 -0.75 4.63 4.43 1nysB1 HIS 47 HB2 0.00 0.25 0.11 -0.04 3.26 3.59 1nysB1 HIS 47 HB3 0.00 0.02 2.32 -0.04 3.20 5.49 1nysB1 HIS 47 HD2 0.00 0.04 -0.27 -0.04 6.97 6.70 1nysB1 HIS 47 HE1 0.00 -0.08 -0.06 -0.04 7.75 7.57 1nysB1 ILE 48 H -0.27 0.06 -0.14 -0.55 8.25 7.36 1nysB1 ILE 48 HA -0.02 0.03 0.29 -0.75 4.18 3.72 1nysB1 ILE 48 HB 0.02 0.22 0.30 -0.04 1.89 2.39 1nysB1 ILE 48 HG12 0.09 -0.03 0.09 -0.04 1.49 1.59 1nysB1 ILE 48 HG13 0.11 0.07 -0.52 -0.04 1.21 0.83 1nysB1 ILE 48 HG23 0.01 -0.02 0.07 -0.04 0.93 0.95 1nysB1 ILE 48 HD13 0.04 -0.01 -0.03 -0.04 0.88 0.84 1nysB1 LEU 77 HA 0.01 -0.03 0.20 -0.75 4.35 3.77 1nysB1 LYS 78 H -0.08 0.05 0.13 -0.55 8.42 7.97 1nysB1 LYS 78 HA 0.02 0.20 0.89 -0.75 4.32 4.67 1nysB1 SER 79 H 0.02 0.25 0.17 -0.55 8.46 8.35 1nysB1 SER 79 HA 0.02 -0.00 0.74 -0.75 4.49 4.49 1nysB1 SER 79 HB2 0.17 0.18 -0.16 -0.04 3.95 4.10 1nysB1 SER 79 HB3 0.09 0.20 -0.08 -0.04 3.93 4.10 1nysB1 CYS 80 H 0.02 0.09 0.19 -0.55 8.50 8.25 1nysB1 CYS 80 HA 0.02 0.23 0.97 -0.75 4.58 5.05 1nysB1 CYS 80 HB2 0.01 -0.03 0.02 -0.04 2.97 2.93 1nysB1 CYS 80 HB3 0.01 0.09 0.03 -0.04 2.97 3.06 1nysB1 CYS 81 H 0.02 0.20 0.13 -0.55 8.50 8.30 1nysB1 CYS 81 HA 0.03 0.22 0.55 -0.75 4.58 4.62 1nysB1 CYS 81 HB2 0.02 0.09 -0.08 -0.04 2.97 2.96 1nysB1 CYS 81 HB3 0.03 -0.02 0.08 -0.04 2.97 3.02 1nysB1 VAL 82 H 0.03 0.65 0.38 -0.55 8.24 8.75 1nysB1 VAL 82 HA 0.03 0.20 0.97 -0.75 4.13 4.58 1nysB1 VAL 82 HB 0.02 0.07 0.11 -0.04 2.12 2.28 1nysB1 VAL 82 HG13 0.02 -0.04 -0.24 -0.04 0.97 0.67 1nysB1 VAL 82 HG23 0.02 0.02 -0.11 -0.04 0.95 0.84 1nysB1 PRO 83 HA 0.03 0.19 0.72 -0.51 4.44 4.87 1nysB1 PRO 83 HB2 0.03 -0.01 0.01 -0.04 2.28 2.28 1nysB1 PRO 83 HB3 0.04 0.02 0.07 -0.04 2.02 2.11 1nysB1 PRO 83 HG2 0.05 0.04 0.06 -0.04 2.03 2.14 1nysB1 PRO 83 HG3 0.05 0.04 -0.01 -0.04 2.03 2.07 1nysB1 PRO 83 HD2 0.03 0.08 0.21 -0.04 3.68 3.96 1nysB1 PRO 83 HD3 0.04 0.14 0.23 -0.04 3.65 4.02 1nysB1 THR 84 H 0.02 0.86 0.41 -0.55 8.28 9.02 1nysB1 THR 84 HA 0.02 0.17 0.77 -0.75 4.39 4.59 1nysB1 THR 84 HB 0.02 -0.03 0.01 -0.04 4.32 4.28 1nysB1 THR 84 HG23 0.02 0.02 -0.32 -0.04 1.22 0.89 1nysB1 LYS 85 H 0.02 0.17 0.17 -0.55 8.42 8.22 1nysB1 LYS 85 HA 0.02 0.13 0.68 -0.75 4.32 4.39 1nysB1 LYS 85 HB2 0.01 0.06 -0.42 -0.04 1.87 1.48 1nysB1 LYS 85 HB3 0.01 -0.19 0.06 -0.04 1.79 1.64 1nysB1 LYS 85 HG2 0.01 0.01 -0.09 -0.04 1.46 1.35 1nysB1 LYS 85 HG3 0.01 0.08 0.10 -0.04 1.46 1.61 1nysB1 LYS 85 HD2 0.01 0.02 -0.09 -0.04 1.69 1.59 1nysB1 LYS 85 HD3 0.01 -0.03 -0.12 -0.04 1.68 1.50 1nysB1 LYS 85 HE2 0.01 -0.00 -0.04 -0.04 2.99 2.91 1nysB1 LYS 85 HE3 0.01 0.02 -0.02 -0.04 2.99 2.96 1nysB1 LEU 86 H 0.02 0.24 0.17 -0.55 8.37 8.26 1nysB1 LEU 86 HA 0.03 0.30 1.21 -0.75 4.35 5.14 1nysB1 LEU 86 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 1nysB1 LEU 86 HB3 0.04 -0.03 0.05 -0.04 1.64 1.66 1nysB1 LEU 86 HG 0.03 -0.09 -0.25 -0.04 1.64 1.29 1nysB1 LEU 86 HD13 0.04 0.03 -0.06 -0.04 0.93 0.89 1nysB1 LEU 86 HD23 0.04 0.07 -0.14 -0.04 0.89 0.83 1nysB1 ARG 87 H 0.04 0.63 0.35 -0.55 8.46 8.93 1nysB1 ARG 87 HA 0.03 0.16 0.87 -0.75 4.34 4.64 1nysB1 ARG 87 HB2 0.02 -0.02 -0.02 -0.04 1.90 1.83 1nysB1 ARG 87 HB3 0.03 -0.01 0.05 -0.04 1.80 1.83 1nysB1 ARG 87 HG2 0.03 0.35 -0.07 -0.04 1.67 1.94 1nysB1 ARG 87 HG3 0.02 -0.05 0.10 -0.04 1.67 1.69 1nysB1 ARG 87 HD2 0.01 -0.01 0.00 -0.04 3.22 3.19 1nysB1 ARG 87 HD3 0.00 -0.04 -0.02 -0.04 3.22 3.13 1nysB1 PRO 88 HA 0.04 0.08 0.67 -0.51 4.44 4.72 1nysB1 PRO 88 HB2 0.03 -0.00 -0.22 -0.04 2.28 2.05 1nysB1 PRO 88 HB3 0.03 0.10 -0.24 -0.04 2.02 1.87 1nysB1 PRO 88 HG2 0.02 0.06 0.01 -0.04 2.03 2.08 1nysB1 PRO 88 HG3 0.03 -0.07 0.03 -0.04 2.03 1.97 1nysB1 PRO 88 HD2 0.03 0.12 0.17 -0.04 3.68 3.96 1nysB1 PRO 88 HD3 0.02 0.14 0.28 -0.04 3.65 4.05 1nysB1 MET 89 H 0.05 0.68 0.27 -0.55 8.47 8.92 1nysB1 MET 89 HA 0.06 0.11 0.77 -0.75 4.52 4.71 1nysB1 MET 89 HB2 0.09 -0.01 -0.19 -0.04 2.15 2.00 1nysB1 MET 89 HB3 0.07 -0.01 -0.01 -0.04 2.03 2.04 1nysB1 MET 89 HG2 0.10 0.12 0.09 -0.04 2.63 2.90 1nysB1 MET 89 HG3 0.13 -0.03 0.07 -0.04 2.56 2.69 1nysB1 MET 89 HE3 0.13 0.02 -0.15 -0.04 2.10 2.06 1nysB1 SER 90 H 0.06 0.16 0.19 -0.55 8.46 8.32 1nysB1 SER 90 HA 0.05 0.15 1.03 -0.75 4.49 4.96 1nysB1 SER 90 HB2 0.04 -0.02 0.08 -0.04 3.95 4.02 1nysB1 SER 90 HB3 0.03 0.04 0.01 -0.04 3.93 3.97 1nysB1 MET 91 H 0.07 0.56 0.41 -0.55 8.47 8.96 1nysB1 MET 91 HA 0.04 0.40 1.07 -0.75 4.52 5.28 1nysB1 MET 91 HB2 0.04 -0.09 0.05 -0.04 2.15 2.10 1nysB1 MET 91 HB3 -0.02 -0.01 -0.02 -0.04 2.03 1.94 1nysB1 MET 91 HG2 0.03 0.16 -0.05 -0.04 2.63 2.73 1nysB1 MET 91 HG3 -0.02 -0.08 -0.28 -0.04 2.56 2.13 1nysB1 MET 91 HE3 -0.26 -0.01 -0.09 -0.04 2.10 1.69 1nysB1 LEU 92 H 0.01 0.72 0.33 -0.55 8.37 8.89 1nysB1 LEU 92 HA -0.09 0.32 1.07 -0.75 4.35 4.89 1nysB1 LEU 92 HB2 -0.04 -0.01 0.01 -0.04 1.64 1.55 1nysB1 LEU 92 HB3 -0.06 -0.10 0.23 -0.04 1.64 1.66 1nysB1 LEU 92 HG -0.20 -0.01 -0.11 -0.04 1.64 1.28 1nysB1 LEU 92 HD13 -0.13 0.09 -0.00 -0.04 0.93 0.84 1nysB1 LEU 92 HD23 -0.08 -0.01 -0.05 -0.04 0.89 0.71 1nysB1 TYR 93 H -0.41 0.52 0.28 -0.55 8.29 8.13 1nysB1 TYR 93 HA -0.27 0.04 1.00 -0.75 4.56 4.57 1nysB1 TYR 93 HB2 -0.24 0.29 0.17 -0.04 3.06 3.25 1nysB1 TYR 93 HB3 -0.40 -0.07 -0.10 -0.04 2.98 2.36 1nysB1 TYR 93 HD2 0.03 0.09 -0.37 -0.04 7.15 6.85 1nysB1 TYR 93 HE2 0.03 -0.06 -0.14 -0.04 6.85 6.64 1nysB1 TYR 94 H 0.30 0.62 0.30 -0.55 8.29 8.97 1nysB1 TYR 94 HA -0.04 0.10 0.54 -0.75 4.56 4.40 1nysB1 TYR 94 HB2 0.15 0.02 0.09 -0.04 3.06 3.27 1nysB1 TYR 94 HB3 0.05 0.04 -0.12 -0.04 2.98 2.92 1nysB1 TYR 94 HD2 0.04 0.04 -0.18 -0.04 7.15 7.01 1nysB1 TYR 94 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 1nysB1 ASP 95 H 0.12 0.32 0.08 -0.55 8.40 8.37 1nysB1 ASP 95 HA 0.23 0.19 0.72 -0.75 4.63 5.02 1nysB1 ASP 95 HB2 0.08 -0.11 0.14 -0.04 2.71 2.77 1nysB1 ASP 95 HB3 0.15 0.06 0.02 -0.04 2.70 2.89 1nysB1 ASP 96 H 0.01 0.14 0.12 -0.55 8.40 8.12 1nysB1 ASP 96 HA -0.03 0.11 0.36 -0.75 4.63 4.32 1nysB1 ASP 96 HB2 -0.03 0.05 -0.00 -0.04 2.71 2.69 1nysB1 ASP 96 HB3 -0.06 0.05 0.12 -0.04 2.70 2.78 1nysB1 GLY 97 H 0.01 0.07 -0.13 -0.55 8.43 7.84 1nysB1 GLY 97 HA2 -0.01 0.08 0.29 -0.51 4.01 3.86 1nysB1 GLY 97 HA3 0.01 0.00 0.34 -0.51 4.01 3.85 1nysB1 GLN 98 H 0.01 0.76 -0.69 -0.55 8.47 8.00 1nysB1 GLN 98 HA -0.01 0.07 0.27 -0.75 4.36 3.94 1nysB1 GLN 98 HB2 -0.01 0.07 -0.10 -0.04 2.15 2.07 1nysB1 GLN 98 HB3 -0.06 -0.05 0.20 -0.04 2.02 2.07 1nysB1 GLN 98 HG2 -0.04 -0.01 -0.05 -0.04 2.40 2.26 1nysB1 GLN 98 HG3 -0.06 -0.05 0.01 -0.04 2.39 2.24 1nysB1 GLN 98 HE21 -0.07 -0.08 0.06 -0.04 6.97 6.84 1nysB1 GLN 98 HE22 -0.05 0.03 0.13 -0.04 7.69 7.76 1nysB1 ASN 99 H 0.07 -0.04 -0.71 -0.55 8.53 7.31 1nysB1 ASN 99 HA 0.10 0.20 1.11 -0.75 4.76 5.42 1nysB1 ASN 99 HB2 0.00 0.04 -0.02 -0.04 2.88 2.86 1nysB1 ASN 99 HB3 0.02 0.08 -0.01 -0.04 2.79 2.84 1nysB1 ASN 99 HD21 -0.00 -0.06 -0.03 -0.04 7.03 6.89 1nysB1 ASN 99 HD22 -0.01 0.05 -0.06 -0.04 7.74 7.68 1nysB1 ILE 100 H 0.02 0.14 0.13 -0.55 8.25 7.99 1nysB1 ILE 100 HA -0.25 0.17 0.46 -0.75 4.18 3.81 1nysB1 ILE 100 HB -0.11 -0.04 0.10 -0.04 1.89 1.80 1nysB1 ILE 100 HG12 -0.60 0.03 -0.09 -0.04 1.49 0.78 1nysB1 ILE 100 HG13 0.01 -0.01 0.10 -0.04 1.21 1.27 1nysB1 ILE 100 HG23 -0.24 -0.01 -0.20 -0.04 0.93 0.44 1nysB1 ILE 100 HD13 -0.11 0.00 -0.02 -0.04 0.88 0.72 1nysB1 ILE 101 H -0.49 0.84 0.47 -0.55 8.25 8.52 1nysB1 ILE 101 HA -0.21 0.16 0.93 -0.75 4.18 4.31 1nysB1 ILE 101 HB -1.23 0.00 0.01 -0.04 1.89 0.63 1nysB1 ILE 101 HG12 -0.21 0.11 -0.24 -0.04 1.49 1.11 1nysB1 ILE 101 HG13 -0.19 -0.07 -0.06 -0.04 1.21 0.85 1nysB1 ILE 101 HG23 -0.12 -0.02 -0.15 -0.04 0.93 0.60 1nysB1 ILE 101 HD13 -0.06 -0.00 -0.05 -0.04 0.88 0.73 1nysB1 LYS 102 H -0.12 0.25 0.13 -0.55 8.42 8.12 1nysB1 LYS 102 HA -0.06 0.42 1.03 -0.75 4.32 4.95 1nysB1 LYS 102 HB2 -0.07 0.00 -0.02 -0.04 1.87 1.74 1nysB1 LYS 102 HB3 -0.04 -0.05 0.16 -0.04 1.79 1.82 1nysB1 LYS 102 HG2 -0.01 0.14 0.02 -0.04 1.46 1.57 1nysB1 LYS 102 HG3 -0.02 -0.05 -0.03 -0.04 1.46 1.32 1nysB1 LYS 102 HD2 -0.00 -0.05 -0.18 -0.04 1.69 1.42 1nysB1 LYS 102 HD3 0.02 0.05 -0.61 -0.04 1.68 1.10 1nysB1 LYS 102 HE2 0.02 -0.00 -0.13 -0.04 2.99 2.84 1nysB1 LYS 102 HE3 0.00 -0.01 -0.09 -0.04 2.99 2.86 1nysB1 LYS 103 H 0.15 0.42 0.25 -0.55 8.42 8.68 1nysB1 LYS 103 HA 0.05 0.17 0.84 -0.75 4.32 4.63 1nysB1 LYS 103 HB2 0.15 -0.01 -0.14 -0.04 1.87 1.82 1nysB1 LYS 103 HB3 0.22 -0.01 -0.05 -0.04 1.79 1.91 1nysB1 LYS 103 HG2 0.07 0.09 -0.24 -0.04 1.46 1.34 1nysB1 LYS 103 HG3 0.06 0.00 0.09 -0.04 1.46 1.57 1nysB1 LYS 103 HD2 0.10 -0.01 -0.04 -0.04 1.69 1.70 1nysB1 LYS 103 HD3 0.10 -0.01 -0.08 -0.04 1.68 1.65 1nysB1 LYS 103 HE2 0.05 0.06 -0.01 -0.04 2.99 3.04 1nysB1 LYS 103 HE3 0.04 -0.00 0.01 -0.04 2.99 3.00 1nysB1 ASP 104 H 0.04 0.20 0.10 -0.55 8.40 8.19 1nysB1 ASP 104 HA 0.04 0.16 0.84 -0.75 4.63 4.91 1nysB1 ASP 104 HB2 0.03 -0.03 0.17 -0.04 2.71 2.84 1nysB1 ASP 104 HB3 0.03 0.03 -0.06 -0.04 2.70 2.66 1nysB1 ILE 105 H 0.04 0.47 0.18 -0.55 8.25 8.38 1nysB1 ILE 105 HA 0.03 -0.00 0.49 -0.75 4.18 3.94 1nysB1 ILE 105 HB 0.01 -0.04 0.12 -0.04 1.89 1.94 1nysB1 ILE 105 HG12 -0.01 0.06 -0.00 -0.04 1.49 1.50 1nysB1 ILE 105 HG13 -0.09 0.01 -0.05 -0.04 1.21 1.03 1nysB1 ILE 105 HG23 0.01 0.07 -0.12 -0.04 0.93 0.85 1nysB1 ILE 105 HD13 -0.05 -0.02 -0.12 -0.04 0.88 0.65 1nysB1 GLN 106 H 0.03 0.10 0.18 -0.55 8.47 8.22 1nysB1 GLN 106 HA 0.03 0.04 0.46 -0.75 4.36 4.14 1nysB1 GLN 106 HB2 0.03 0.01 0.06 -0.04 2.15 2.21 1nysB1 GLN 106 HB3 0.03 -0.01 0.06 -0.04 2.02 2.05 1nysB1 GLN 106 HG2 0.03 0.06 0.08 -0.04 2.40 2.53 1nysB1 GLN 106 HG3 0.02 0.00 0.04 -0.04 2.39 2.41 1nysB1 GLN 106 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1nysB1 GLN 106 HE22 0.03 0.18 -0.06 -0.04 7.69 7.79 1nysB1 ASN 107 H 0.03 0.10 -0.10 -0.55 8.53 8.02 1nysB1 ASN 107 HA 0.04 0.01 0.19 -0.75 4.76 4.24 1nysB1 ASN 107 HB2 0.04 0.09 0.02 -0.04 2.88 2.99 1nysB1 ASN 107 HB3 0.04 0.01 0.07 -0.04 2.79 2.87 1nysB1 ASN 107 HD21 0.03 0.01 -0.08 -0.04 7.03 6.94 1nysB1 ASN 107 HD22 0.03 0.06 -0.19 -0.04 7.74 7.60 1nysB1 MET 108 H 0.06 0.29 -0.01 -0.55 8.47 8.26 1nysB1 MET 108 HA 0.07 0.20 0.89 -0.75 4.52 4.93 1nysB1 MET 108 HB2 0.05 0.01 -0.09 -0.04 2.15 2.08 1nysB1 MET 108 HB3 0.06 -0.06 0.02 -0.04 2.03 2.01 1nysB1 MET 108 HG2 0.04 0.10 -0.05 -0.04 2.63 2.67 1nysB1 MET 108 HG3 0.02 -0.03 -0.12 -0.04 2.56 2.39 1nysB1 MET 108 HE3 -0.09 -0.01 -0.05 -0.04 2.10 1.92 1nysB1 ILE 109 H 0.08 0.20 0.10 -0.55 8.25 8.08 1nysB1 ILE 109 HA 0.14 0.27 0.94 -0.75 4.18 4.78 1nysB1 ILE 109 HB 0.07 0.01 0.05 -0.04 1.89 1.97 1nysB1 ILE 109 HG12 0.18 0.04 0.02 -0.04 1.49 1.69 1nysB1 ILE 109 HG13 0.13 -0.11 -0.61 -0.04 1.21 0.58 1nysB1 ILE 109 HG23 0.05 -0.00 -0.27 -0.04 0.93 0.67 1nysB1 ILE 109 HD13 0.09 0.02 -0.14 -0.04 0.88 0.82 1nysB1 VAL 110 H 0.09 0.23 0.17 -0.55 8.24 8.18 1nysB1 VAL 110 HA 0.05 0.09 0.76 -0.75 4.13 4.28 1nysB1 VAL 110 HB 0.06 0.03 0.10 -0.04 2.12 2.27 1nysB1 VAL 110 HG13 0.04 -0.02 -0.25 -0.04 0.97 0.71 1nysB1 VAL 110 HG23 0.07 -0.01 -0.02 -0.04 0.95 0.96 1nysB1 GLU 111 H 0.03 0.61 0.37 -0.55 8.60 9.07 1nysB1 GLU 111 HA 0.00 0.14 0.69 -0.75 4.29 4.36 1nysB1 GLU 111 HB2 0.01 -0.06 -0.08 -0.04 2.09 1.92 1nysB1 GLU 111 HB3 0.01 -0.05 -0.07 -0.04 1.99 1.84 1nysB1 GLU 111 HG2 0.00 -0.03 -0.09 -0.04 2.34 2.17 1nysB1 GLU 111 HG3 -0.00 0.02 -0.12 -0.04 2.34 2.19 1nysB1 GLU 112 H 0.01 0.20 0.22 -0.55 8.60 8.49 1nysB1 GLU 112 HA 0.00 0.28 0.87 -0.75 4.29 4.69 1nysB1 GLU 112 HB2 0.01 -0.10 -0.13 -0.04 2.09 1.83 1nysB1 GLU 112 HB3 0.01 0.02 -0.21 -0.04 1.99 1.77 1nysB1 GLU 112 HG2 -0.00 0.07 0.05 -0.04 2.34 2.42 1nysB1 GLU 112 HG3 -0.00 0.06 -0.14 -0.04 2.34 2.22 1nysB1 CYS 113 H 0.00 0.29 0.10 -0.55 8.50 8.35 1nysB1 CYS 113 HA 0.02 0.12 0.95 -0.75 4.58 4.92 1nysB1 CYS 113 HB2 0.00 0.07 -0.23 -0.04 2.97 2.77 1nysB1 CYS 113 HB3 0.02 0.04 -0.22 -0.04 2.97 2.76 1nysB1 GLY 114 H 0.02 0.83 0.28 -0.55 8.43 9.01 1nysB1 GLY 114 HA2 0.01 0.14 0.58 -0.51 4.01 4.23 1nysB1 GLY 114 HA3 0.02 0.00 0.23 -0.51 4.01 3.75 1nysB1 CYS 115 H 0.02 0.15 0.12 -0.55 8.50 8.24 1nysB1 CYS 115 HA 0.03 0.33 0.97 -0.75 4.58 5.16 1nysB1 CYS 115 HB2 0.03 -0.00 0.04 -0.04 2.97 3.00 1nysB1 CYS 115 HB3 0.05 0.04 -0.15 -0.04 2.97 2.87 1nysB1 SER 116 H 0.03 0.31 0.18 -0.55 8.46 8.44 1nysB1 SER 116 HA 0.04 0.11 0.18 -0.75 4.49 4.06 1nysB1 SER 116 HB2 -0.01 0.12 0.17 -0.04 3.95 4.19 1nysB1 SER 116 HB3 0.00 0.04 0.09 -0.04 3.93 4.03