============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. PHE 17 1.000 -3.295 -14.217 -8.305 -99.200 -91.000 PHE 30 1.000 1.497 -15.490 -9.281 -99.200 -91.000 PHE 41 1.000 15.215 -36.092 -24.775 -99.200 -91.000 PHE 48 1.000 22.617 -38.164 -34.251 -99.200 -91.000 TYR 58 0.840 22.220 -33.767 -15.926 -99.200 -91.000 HIS 67 0.900 6.933 -27.626 -13.627 -99.200 -91.000 PHE 74 1.000 -0.295 -9.189 3.860 -99.200 -91.000 TYR 88 0.840 12.899 -14.362 -17.616 -99.200 -91.000 TYR 106 0.840 -15.262 -6.173 6.381 -99.200 -91.000 HIS 111 0.900 0.617 -13.952 13.212 -99.200 -91.000 HIS 112 0.900 3.508 -8.486 19.158 -99.200 -91.000 HIS 113 0.900 5.886 -13.033 19.520 -99.200 -91.000 HIS 114 0.900 1.800 -8.974 23.730 -99.200 -91.000 HIS 115 0.900 -4.348 -11.460 15.726 -99.200 -91.000 HIS 116 0.900 -5.044 -16.211 23.456 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k32A17 ASP 1 HA 0.06 -0.05 0.23 -0.75 4.63 4.12 2k32A17 ASP 1 HB2 0.13 0.02 0.26 -0.04 2.71 3.08 2k32A17 ASP 1 HB3 0.29 0.03 0.19 -0.04 2.70 3.16 2k32A17 VAL 2 H 0.12 0.43 0.28 -0.55 8.24 8.53 2k32A17 VAL 2 HA 0.05 0.15 0.85 -0.75 4.13 4.43 2k32A17 VAL 2 HB 0.03 0.13 0.09 -0.04 2.12 2.33 2k32A17 VAL 2 HG13 -0.08 -0.04 -0.27 -0.04 0.97 0.53 2k32A17 VAL 2 HG23 0.13 0.01 -0.16 -0.04 0.95 0.89 2k32A17 ILE 3 H 0.00 0.29 0.05 -0.55 8.25 8.04 2k32A17 ILE 3 HA -0.02 0.08 0.73 -0.75 4.18 4.22 2k32A17 ILE 3 HB -0.01 0.01 0.07 -0.04 1.89 1.92 2k32A17 ILE 3 HG12 0.00 0.09 -0.12 -0.04 1.49 1.42 2k32A17 ILE 3 HG13 0.00 0.01 -0.07 -0.04 1.21 1.11 2k32A17 ILE 3 HG23 -0.03 0.00 -0.07 -0.04 0.93 0.80 2k32A17 ILE 3 HD13 -0.00 -0.00 -0.17 -0.04 0.88 0.66 2k32A17 ILE 4 H -0.06 0.53 0.26 -0.55 8.25 8.43 2k32A17 ILE 4 HA -0.06 0.07 0.44 -0.75 4.18 3.87 2k32A17 ILE 4 HB -0.10 0.00 0.00 -0.04 1.89 1.76 2k32A17 ILE 4 HG12 -0.11 -0.02 -0.04 -0.04 1.49 1.28 2k32A17 ILE 4 HG13 -0.08 -0.06 -0.18 -0.04 1.21 0.85 2k32A17 ILE 4 HG23 -0.04 -0.05 -0.22 -0.04 0.93 0.58 2k32A17 ILE 4 HD13 -0.04 0.04 -0.03 -0.04 0.88 0.81 2k32A17 LYS 5 H -0.07 0.23 0.20 -0.55 8.42 8.23 2k32A17 LYS 5 HA -0.14 0.07 0.71 -0.75 4.32 4.21 2k32A17 LYS 5 HB2 -0.05 -0.04 0.03 -0.04 1.87 1.76 2k32A17 LYS 5 HB3 -0.07 0.20 -0.01 -0.04 1.79 1.86 2k32A17 LYS 5 HG2 -0.09 0.01 -0.10 -0.04 1.46 1.24 2k32A17 LYS 5 HG3 -0.06 0.07 -0.48 -0.04 1.46 0.96 2k32A17 LYS 5 HD2 -0.04 -0.01 -0.07 -0.04 1.69 1.54 2k32A17 LYS 5 HD3 -0.06 -0.08 -0.36 -0.04 1.68 1.14 2k32A17 LYS 5 HE2 -0.05 -0.13 -0.36 -0.04 2.99 2.41 2k32A17 LYS 5 HE3 -0.04 0.02 -0.16 -0.04 2.99 2.77 2k32A17 PRO 6 HA -0.06 0.03 0.45 -0.51 4.44 4.34 2k32A17 PRO 6 HB2 -0.08 0.10 -0.07 -0.04 2.28 2.18 2k32A17 PRO 6 HB3 -0.14 -0.04 -0.08 -0.04 2.02 1.71 2k32A17 PRO 6 HG2 -0.12 -0.03 -0.37 -0.04 2.03 1.47 2k32A17 PRO 6 HG3 -0.18 -0.02 -0.17 -0.04 2.03 1.62 2k32A17 PRO 6 HD2 -0.12 0.23 0.11 -0.04 3.68 3.86 2k32A17 PRO 6 HD3 -0.20 0.09 0.10 -0.04 3.65 3.60 2k32A17 GLN 7 H -0.03 0.09 0.11 -0.55 8.47 8.10 2k32A17 GLN 7 HA -0.02 0.22 0.69 -0.75 4.36 4.49 2k32A17 GLN 7 HB2 -0.01 0.01 0.16 -0.04 2.15 2.27 2k32A17 GLN 7 HB3 -0.01 0.03 0.08 -0.04 2.02 2.07 2k32A17 GLN 7 HG2 -0.00 0.00 -0.16 -0.04 2.40 2.20 2k32A17 GLN 7 HG3 0.00 0.01 0.03 -0.04 2.39 2.39 2k32A17 GLN 7 HE21 0.01 -0.04 0.08 -0.04 6.97 6.98 2k32A17 GLN 7 HE22 0.01 0.57 0.20 -0.04 7.69 8.43 2k32A17 VAL 8 H -0.03 0.10 -0.13 -0.55 8.24 7.63 2k32A17 VAL 8 HA -0.01 0.11 0.60 -0.75 4.13 4.08 2k32A17 VAL 8 HB 0.01 0.09 0.08 -0.04 2.12 2.26 2k32A17 VAL 8 HG13 0.00 0.01 -0.14 -0.04 0.97 0.81 2k32A17 VAL 8 HG23 0.00 -0.01 -0.22 -0.04 0.95 0.68 2k32A17 SER 9 H -0.00 0.14 0.15 -0.55 8.46 8.21 2k32A17 SER 9 HA -0.11 0.16 0.75 -0.75 4.49 4.53 2k32A17 SER 9 HB2 0.04 0.16 0.28 -0.04 3.95 4.39 2k32A17 SER 9 HB3 0.00 -0.25 0.25 -0.04 3.93 3.89 2k32A17 GLY 10 H -0.22 0.66 0.35 -0.55 8.43 8.68 2k32A17 GLY 10 HA2 0.14 0.11 0.35 -0.51 4.01 4.09 2k32A17 GLY 10 HA3 0.03 0.03 0.30 -0.51 4.01 3.86 2k32A17 VAL 11 H 0.06 0.45 0.23 -0.55 8.24 8.43 2k32A17 VAL 11 HA -0.01 0.33 0.94 -0.75 4.13 4.63 2k32A17 VAL 11 HB 0.07 0.06 -0.32 -0.04 2.12 1.89 2k32A17 VAL 11 HG13 0.20 0.01 -0.18 -0.04 0.97 0.96 2k32A17 VAL 11 HG23 0.08 0.03 -0.10 -0.04 0.95 0.92 2k32A17 ILE 12 H -0.00 0.55 0.17 -0.55 8.25 8.42 2k32A17 ILE 12 HA 0.03 0.19 0.53 -0.75 4.18 4.18 2k32A17 ILE 12 HB 0.05 -0.09 0.02 -0.04 1.89 1.83 2k32A17 ILE 12 HG12 -0.03 0.21 0.15 -0.04 1.49 1.78 2k32A17 ILE 12 HG13 0.02 -0.05 -0.11 -0.04 1.21 1.03 2k32A17 ILE 12 HG23 0.17 -0.02 -0.19 -0.04 0.93 0.86 2k32A17 ILE 12 HD13 -0.14 -0.01 -0.13 -0.04 0.88 0.55 2k32A17 VAL 13 H 0.04 0.63 0.39 -0.55 8.24 8.75 2k32A17 VAL 13 HA 0.01 0.13 0.75 -0.75 4.13 4.27 2k32A17 VAL 13 HB -0.12 -0.05 -0.14 -0.04 2.12 1.76 2k32A17 VAL 13 HG13 -0.15 -0.00 -0.10 -0.04 0.97 0.67 2k32A17 VAL 13 HG23 -0.00 0.02 -0.30 -0.04 0.95 0.63 2k32A17 ASN 14 H 0.04 0.18 0.32 -0.55 8.53 8.52 2k32A17 ASN 14 HA 0.00 0.18 0.65 -0.75 4.76 4.84 2k32A17 ASN 14 HB2 -0.04 0.04 -0.27 -0.04 2.88 2.57 2k32A17 ASN 14 HB3 -0.02 -0.05 -0.15 -0.04 2.79 2.54 2k32A17 ASN 14 HD21 -0.03 -0.03 -0.11 -0.04 7.03 6.82 2k32A17 ASN 14 HD22 -0.03 0.06 -0.07 -0.04 7.74 7.66 2k32A17 LYS 15 H -0.02 0.26 0.05 -0.55 8.42 8.15 2k32A17 LYS 15 HA -0.06 0.17 0.89 -0.75 4.32 4.57 2k32A17 LYS 15 HB2 -0.07 0.01 0.19 -0.04 1.87 1.95 2k32A17 LYS 15 HB3 -0.18 0.10 0.06 -0.04 1.79 1.73 2k32A17 LYS 15 HG2 0.08 -0.15 -0.40 -0.04 1.46 0.95 2k32A17 LYS 15 HG3 0.02 0.00 -0.02 -0.04 1.46 1.42 2k32A17 LYS 15 HD2 0.31 0.04 -0.03 -0.04 1.69 1.96 2k32A17 LYS 15 HD3 0.28 -0.04 -0.20 -0.04 1.68 1.68 2k32A17 LYS 15 HE2 -0.10 0.00 -0.01 -0.04 2.99 2.84 2k32A17 LYS 15 HE3 0.43 -0.02 0.01 -0.04 2.99 3.37 2k32A17 LEU 16 H -0.10 0.40 0.03 -0.55 8.37 8.15 2k32A17 LEU 16 HA -0.06 0.03 0.42 -0.75 4.35 3.99 2k32A17 LEU 16 HB2 -0.06 -0.06 -0.28 -0.04 1.64 1.20 2k32A17 LEU 16 HB3 -0.03 0.09 -0.13 -0.04 1.64 1.53 2k32A17 LEU 16 HG -0.03 -0.02 -0.22 -0.04 1.64 1.33 2k32A17 LEU 16 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.70 2k32A17 LEU 16 HD23 -0.02 -0.04 -0.45 -0.04 0.89 0.33 2k32A17 PHE 17 H 0.06 0.13 0.11 -0.55 8.34 8.08 2k32A17 PHE 17 HA -0.12 0.12 0.48 -0.75 4.62 4.34 2k32A17 PHE 17 HB2 -0.14 0.02 0.11 -0.04 3.15 3.10 2k32A17 PHE 17 HB3 -0.25 -0.02 0.14 -0.04 3.06 2.89 2k32A17 PHE 17 HD2 -0.43 0.14 -0.04 -0.04 7.28 6.91 2k32A17 PHE 17 HE2 -0.14 0.08 -0.17 -0.04 7.38 7.11 2k32A17 PHE 17 HZ 0.09 -0.04 -0.10 -0.04 7.32 7.23 2k32A17 LYS 18 H -0.04 0.20 0.13 -0.55 8.42 8.16 2k32A17 LYS 18 HA -0.52 0.12 0.73 -0.75 4.32 3.90 2k32A17 LYS 18 HB2 -0.09 -0.06 0.06 -0.04 1.87 1.74 2k32A17 LYS 18 HB3 -0.14 0.05 -0.02 -0.04 1.79 1.64 2k32A17 LYS 18 HG2 -0.12 0.01 -0.34 -0.04 1.46 0.96 2k32A17 LYS 18 HG3 -0.08 -0.03 -0.03 -0.04 1.46 1.28 2k32A17 LYS 18 HD2 -0.12 -0.06 0.03 -0.04 1.69 1.50 2k32A17 LYS 18 HD3 -0.22 0.07 0.13 -0.04 1.68 1.62 2k32A17 LYS 18 HE2 -0.08 -0.07 -0.01 -0.04 2.99 2.79 2k32A17 LYS 18 HE3 -0.10 -0.06 0.02 -0.04 2.99 2.81 2k32A17 ALA 19 H -0.36 0.16 0.12 -0.55 8.40 7.77 2k32A17 ALA 19 HA 0.08 0.23 0.57 -0.75 4.34 4.47 2k32A17 ALA 19 HB3 -0.06 -0.02 0.23 -0.04 1.41 1.53 2k32A17 GLY 20 H 0.12 0.49 0.06 -0.55 8.43 8.56 2k32A17 GLY 20 HA2 0.05 0.10 0.38 -0.51 4.01 4.03 2k32A17 GLY 20 HA3 0.02 0.02 0.54 -0.51 4.01 4.08 2k32A17 ASP 21 H 0.04 0.32 -0.19 -0.55 8.40 8.02 2k32A17 ASP 21 HA 0.01 0.09 0.51 -0.75 4.63 4.49 2k32A17 ASP 21 HB2 -0.01 -0.01 0.00 -0.04 2.71 2.65 2k32A17 ASP 21 HB3 0.02 0.09 0.14 -0.04 2.70 2.92 2k32A17 LYS 22 H 0.02 0.07 0.22 -0.55 8.42 8.18 2k32A17 LYS 22 HA 0.04 0.24 1.04 -0.75 4.32 4.88 2k32A17 LYS 22 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 2k32A17 LYS 22 HB3 0.04 0.02 0.15 -0.04 1.79 1.95 2k32A17 LYS 22 HG2 0.02 -0.06 0.09 -0.04 1.46 1.47 2k32A17 LYS 22 HG3 0.03 0.01 0.08 -0.04 1.46 1.53 2k32A17 LYS 22 HD2 0.06 0.05 0.08 -0.04 1.69 1.84 2k32A17 LYS 22 HD3 0.04 0.00 0.04 -0.04 1.68 1.72 2k32A17 LYS 22 HE2 0.03 -0.06 -0.03 -0.04 2.99 2.89 2k32A17 LYS 22 HE3 0.00 -0.04 0.01 -0.04 2.99 2.93 2k32A17 VAL 23 H 0.03 0.62 0.40 -0.55 8.24 8.74 2k32A17 VAL 23 HA 0.01 0.04 0.65 -0.75 4.13 4.08 2k32A17 VAL 23 HB -0.05 -0.02 0.08 -0.04 2.12 2.09 2k32A17 VAL 23 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 2k32A17 VAL 23 HG23 -0.07 0.01 -0.07 -0.04 0.95 0.77 2k32A17 LYS 24 H 0.01 0.11 0.12 -0.55 8.42 8.11 2k32A17 LYS 24 HA 0.03 0.16 0.68 -0.75 4.32 4.44 2k32A17 LYS 24 HB2 0.01 -0.00 0.08 -0.04 1.87 1.91 2k32A17 LYS 24 HB3 0.02 -0.02 0.05 -0.04 1.79 1.80 2k32A17 LYS 24 HG2 0.02 0.01 0.01 -0.04 1.46 1.46 2k32A17 LYS 24 HG3 0.01 0.06 0.01 -0.04 1.46 1.51 2k32A17 LYS 24 HD2 0.03 0.02 0.00 -0.04 1.69 1.71 2k32A17 LYS 24 HD3 0.02 0.06 0.00 -0.04 1.68 1.72 2k32A17 LYS 24 HE2 0.02 0.05 0.03 -0.04 2.99 3.05 2k32A17 LYS 24 HE3 0.03 -0.23 0.13 -0.04 2.99 2.89 2k32A17 LYS 25 H 0.04 0.18 0.01 -0.55 8.42 8.10 2k32A17 LYS 25 HA 0.09 -0.10 0.07 -0.75 4.32 3.63 2k32A17 LYS 25 HB2 0.05 0.03 0.06 -0.04 1.87 1.98 2k32A17 LYS 25 HB3 0.10 0.11 0.16 -0.04 1.79 2.12 2k32A17 LYS 25 HG2 0.06 -0.11 0.09 -0.04 1.46 1.46 2k32A17 LYS 25 HG3 0.04 0.06 0.05 -0.04 1.46 1.57 2k32A17 LYS 25 HD2 0.13 -0.25 0.07 -0.04 1.69 1.61 2k32A17 LYS 25 HD3 0.06 0.02 0.03 -0.04 1.68 1.75 2k32A17 LYS 25 HE2 0.03 -0.02 0.03 -0.04 2.99 2.99 2k32A17 LYS 25 HE3 0.18 0.00 0.06 -0.04 2.99 3.19 2k32A17 GLY 26 H -0.01 0.56 -0.24 -0.55 8.43 8.18 2k32A17 GLY 26 HA2 -0.03 0.15 0.07 -0.51 4.01 3.68 2k32A17 GLY 26 HA3 0.00 0.21 0.56 -0.51 4.01 4.27 2k32A17 GLN 27 H -0.02 0.09 -0.16 -0.55 8.47 7.83 2k32A17 GLN 27 HA -0.01 0.08 0.54 -0.75 4.36 4.22 2k32A17 GLN 27 HB2 -0.01 0.07 0.10 -0.04 2.15 2.27 2k32A17 GLN 27 HB3 -0.01 -0.19 0.11 -0.04 2.02 1.90 2k32A17 GLN 27 HG2 -0.03 -0.08 -0.03 -0.04 2.40 2.22 2k32A17 GLN 27 HG3 -0.02 0.31 -0.32 -0.04 2.39 2.32 2k32A17 GLN 27 HE21 0.03 0.09 -0.04 -0.04 6.97 7.00 2k32A17 GLN 27 HE22 0.02 0.07 0.06 -0.04 7.69 7.80 2k32A17 THR 28 H -0.01 0.10 0.13 -0.55 8.28 7.95 2k32A17 THR 28 HA -0.02 0.11 0.54 -0.75 4.39 4.27 2k32A17 THR 28 HB -0.02 -0.01 0.06 -0.04 4.32 4.31 2k32A17 THR 28 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 2k32A17 LEU 29 H -0.04 0.75 0.48 -0.55 8.37 9.02 2k32A17 LEU 29 HA -0.17 0.04 0.69 -0.75 4.35 4.15 2k32A17 LEU 29 HB2 -0.04 0.04 -0.10 -0.04 1.64 1.50 2k32A17 LEU 29 HB3 -0.83 -0.03 -0.10 -0.04 1.64 0.64 2k32A17 LEU 29 HG -0.11 -0.00 -0.10 -0.04 1.64 1.39 2k32A17 LEU 29 HD13 -0.24 -0.00 -0.23 -0.04 0.93 0.41 2k32A17 LEU 29 HD23 -0.16 0.02 -0.29 -0.04 0.89 0.42 2k32A17 PHE 30 H 0.07 0.38 0.32 -0.55 8.34 8.56 2k32A17 PHE 30 HA 0.04 0.27 0.91 -0.75 4.62 5.09 2k32A17 PHE 30 HB2 -0.02 -0.05 -0.12 -0.04 3.15 2.92 2k32A17 PHE 30 HB3 0.01 0.05 0.07 -0.04 3.06 3.15 2k32A17 PHE 30 HD2 -0.01 0.00 -0.15 -0.04 7.28 7.09 2k32A17 PHE 30 HE2 -0.04 0.02 -0.18 -0.04 7.38 7.15 2k32A17 PHE 30 HZ -0.23 0.05 -0.26 -0.04 7.32 6.84 2k32A17 ILE 31 H 0.16 0.43 0.36 -0.55 8.25 8.66 2k32A17 ILE 31 HA 0.04 0.27 0.89 -0.75 4.18 4.62 2k32A17 ILE 31 HB -0.04 -0.18 0.10 -0.04 1.89 1.73 2k32A17 ILE 31 HG12 -0.00 0.10 -0.12 -0.04 1.49 1.42 2k32A17 ILE 31 HG13 0.00 -0.11 -0.42 -0.04 1.21 0.64 2k32A17 ILE 31 HG23 -0.18 0.03 -0.08 -0.04 0.93 0.66 2k32A17 ILE 31 HD13 -0.05 0.02 -0.13 -0.04 0.88 0.67 2k32A17 ILE 32 H 0.03 0.74 0.36 -0.55 8.25 8.83 2k32A17 ILE 32 HA 0.03 0.28 0.78 -0.75 4.18 4.52 2k32A17 ILE 32 HB 0.02 0.03 -0.07 -0.04 1.89 1.83 2k32A17 ILE 32 HG12 -0.03 0.01 -0.46 -0.04 1.49 0.97 2k32A17 ILE 32 HG13 0.01 -0.11 -0.59 -0.04 1.21 0.48 2k32A17 ILE 32 HG23 0.02 -0.01 -0.48 -0.04 0.93 0.41 2k32A17 ILE 32 HD13 -0.09 0.01 -0.28 -0.04 0.88 0.47 2k32A17 GLU 33 H 0.08 0.70 0.25 -0.55 8.60 9.09 2k32A17 GLU 33 HA 0.23 0.21 0.83 -0.75 4.29 4.81 2k32A17 GLU 33 HB2 0.23 -0.01 -0.04 -0.04 2.09 2.22 2k32A17 GLU 33 HB3 0.11 -0.04 0.09 -0.04 1.99 2.11 2k32A17 GLU 33 HG2 0.05 -0.01 -0.13 -0.04 2.34 2.20 2k32A17 GLU 33 HG3 0.05 0.10 -0.02 -0.04 2.34 2.43 2k32A17 GLN 34 H 0.06 0.73 0.24 -0.55 8.47 8.96 2k32A17 GLN 34 HA 0.05 0.17 0.58 -0.75 4.36 4.41 2k32A17 GLN 34 HB2 0.02 0.07 0.26 -0.04 2.15 2.45 2k32A17 GLN 34 HB3 0.03 -0.05 0.12 -0.04 2.02 2.08 2k32A17 GLN 34 HG2 0.03 0.13 0.06 -0.04 2.40 2.58 2k32A17 GLN 34 HG3 0.04 0.05 0.02 -0.04 2.39 2.45 2k32A17 GLN 34 HE21 0.02 -0.00 -0.16 -0.04 6.97 6.79 2k32A17 GLN 34 HE22 0.01 -0.03 -0.04 -0.04 7.69 7.59 2k32A17 ASP 35 H 0.04 0.17 -0.32 -0.55 8.40 7.74 2k32A17 ASP 35 HA 0.05 -0.01 0.38 -0.75 4.63 4.29 2k32A17 ASP 35 HB2 0.04 0.11 0.26 -0.04 2.71 3.08 2k32A17 ASP 35 HB3 0.03 -0.04 -0.40 -0.04 2.70 2.25 2k32A17 GLN 36 H 0.03 0.12 0.10 -0.55 8.47 8.17 2k32A17 GLN 36 HA 0.02 0.00 0.37 -0.75 4.36 4.00 2k32A17 GLN 36 HB2 0.03 0.06 0.05 -0.04 2.15 2.25 2k32A17 GLN 36 HB3 0.04 -0.19 -0.11 -0.04 2.02 1.71 2k32A17 GLN 36 HG2 0.04 0.05 0.01 -0.04 2.40 2.46 2k32A17 GLN 36 HG3 0.04 -0.04 0.04 -0.04 2.39 2.40 2k32A17 GLN 36 HE21 0.06 0.00 -0.11 -0.04 6.97 6.89 2k32A17 GLN 36 HE22 0.07 0.09 -0.08 -0.04 7.69 7.73 2k32A17 ALA 37 H 0.01 0.05 0.22 -0.55 8.40 8.13 2k32A17 ALA 37 HA 0.02 0.31 0.97 -0.75 4.34 4.89 2k32A17 ALA 37 HB3 -0.05 0.05 0.18 -0.04 1.41 1.55 2k32A17 SER 38 H 0.03 0.25 0.23 -0.55 8.46 8.41 2k32A17 SER 38 HA 0.16 0.07 0.40 -0.75 4.49 4.37 2k32A17 SER 38 HB2 0.05 0.03 0.09 -0.04 3.95 4.09 2k32A17 SER 38 HB3 0.08 0.06 0.12 -0.04 3.93 4.15 2k32A17 LYS 39 H 0.05 0.03 -0.29 -0.55 8.42 7.66 2k32A17 LYS 39 HA 0.04 0.13 0.38 -0.75 4.32 4.12 2k32A17 LYS 39 HB2 0.04 -0.04 -0.03 -0.04 1.87 1.80 2k32A17 LYS 39 HB3 0.04 0.09 0.04 -0.04 1.79 1.91 2k32A17 LYS 39 HG2 0.04 0.07 0.01 -0.04 1.46 1.54 2k32A17 LYS 39 HG3 0.04 0.07 0.01 -0.04 1.46 1.53 2k32A17 LYS 39 HD2 0.05 -0.01 -0.01 -0.04 1.69 1.67 2k32A17 LYS 39 HD3 0.04 -0.18 0.06 -0.04 1.68 1.57 2k32A17 LYS 39 HE2 0.06 0.04 0.01 -0.04 2.99 3.05 2k32A17 LYS 39 HE3 0.05 0.07 -0.00 -0.04 2.99 3.07 2k32A17 ASP 40 H 0.08 0.22 -0.42 -0.55 8.40 7.74 2k32A17 ASP 40 HA 0.05 0.14 0.69 -0.75 4.63 4.76 2k32A17 ASP 40 HB2 0.10 0.16 0.08 -0.04 2.71 3.01 2k32A17 ASP 40 HB3 0.11 -0.03 -0.06 -0.04 2.70 2.68 2k32A17 PHE 41 H 0.22 0.54 0.10 -0.55 8.34 8.64 2k32A17 PHE 41 HA 0.02 0.02 0.16 -0.75 4.62 4.07 2k32A17 PHE 41 HB2 0.02 0.08 0.04 -0.04 3.15 3.24 2k32A17 PHE 41 HB3 0.01 -0.01 0.05 -0.04 3.06 3.07 2k32A17 PHE 41 HD2 0.02 -0.01 -0.10 -0.04 7.28 7.15 2k32A17 PHE 41 HE2 0.03 -0.06 -0.16 -0.04 7.38 7.15 2k32A17 PHE 41 HZ 0.03 0.03 0.00 -0.04 7.32 7.34 2k32A17 ASN 42 H 0.08 0.60 -0.03 -0.55 8.53 8.63 2k32A17 ASN 42 HA -0.07 0.03 0.44 -0.75 4.76 4.41 2k32A17 ASN 42 HB2 -0.00 -0.01 0.07 -0.04 2.88 2.89 2k32A17 ASN 42 HB3 0.04 0.06 0.14 -0.04 2.79 2.98 2k32A17 ASN 42 HD21 0.04 0.39 0.15 -0.04 7.03 7.57 2k32A17 ASN 42 HD22 0.02 0.05 0.01 -0.04 7.74 7.77 2k32A17 ARG 43 H -0.02 0.25 -0.40 -0.55 8.46 7.74 2k32A17 ARG 43 HA -0.03 0.08 0.28 -0.75 4.34 3.92 2k32A17 ARG 43 HB2 0.00 0.16 0.12 -0.04 1.90 2.14 2k32A17 ARG 43 HB3 -0.00 -0.03 0.03 -0.04 1.80 1.76 2k32A17 ARG 43 HG2 -0.00 -0.02 0.01 -0.04 1.67 1.62 2k32A17 ARG 43 HG3 0.01 -0.01 -0.01 -0.04 1.67 1.61 2k32A17 ARG 43 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 2k32A17 ARG 43 HD3 0.01 -0.03 0.03 -0.04 3.22 3.18 2k32A17 SER 44 H -0.10 0.30 -0.17 -0.55 8.46 7.95 2k32A17 SER 44 HA -0.02 0.00 0.42 -0.75 4.49 4.14 2k32A17 SER 44 HB2 -0.33 0.17 0.12 -0.04 3.95 3.87 2k32A17 SER 44 HB3 -0.07 -0.00 0.08 -0.04 3.93 3.89 2k32A17 LYS 45 H -0.22 0.33 -0.30 -0.55 8.42 7.68 2k32A17 LYS 45 HA -0.14 0.02 0.24 -0.75 4.32 3.69 2k32A17 LYS 45 HB2 -0.11 0.18 0.09 -0.04 1.87 1.99 2k32A17 LYS 45 HB3 -0.10 -0.04 0.05 -0.04 1.79 1.66 2k32A17 LYS 45 HG2 -0.26 -0.06 0.03 -0.04 1.46 1.13 2k32A17 LYS 45 HG3 -0.39 0.19 0.11 -0.04 1.46 1.33 2k32A17 LYS 45 HD2 -0.09 0.04 0.06 -0.04 1.69 1.67 2k32A17 LYS 45 HD3 -0.07 -0.03 0.01 -0.04 1.68 1.56 2k32A17 LYS 45 HE2 -0.05 -0.03 -0.03 -0.04 2.99 2.85 2k32A17 LYS 45 HE3 -0.14 -0.01 -0.13 -0.04 2.99 2.67 2k32A17 ALA 46 H -0.06 0.30 -0.43 -0.55 8.40 7.66 2k32A17 ALA 46 HA -0.05 0.05 0.49 -0.75 4.34 4.08 2k32A17 ALA 46 HB3 -0.03 0.02 0.09 -0.04 1.41 1.45 2k32A17 LEU 47 H -0.04 0.46 -0.21 -0.55 8.37 8.03 2k32A17 LEU 47 HA -0.12 0.12 0.81 -0.75 4.35 4.40 2k32A17 LEU 47 HB2 0.09 0.03 0.14 -0.04 1.64 1.86 2k32A17 LEU 47 HB3 0.15 -0.07 -0.00 -0.04 1.64 1.68 2k32A17 LEU 47 HG 0.00 -0.03 -0.36 -0.04 1.64 1.21 2k32A17 LEU 47 HD13 0.05 -0.02 -0.03 -0.04 0.93 0.89 2k32A17 LEU 47 HD23 0.00 0.03 -0.01 -0.04 0.89 0.87 2k32A17 PHE 48 H 0.05 0.67 0.29 -0.55 8.34 8.79 2k32A17 PHE 48 HA -0.02 0.12 0.74 -0.75 4.62 4.71 2k32A17 PHE 48 HB2 -0.02 0.03 -0.12 -0.04 3.15 3.00 2k32A17 PHE 48 HB3 -0.00 -0.26 -0.04 -0.04 3.06 2.72 2k32A17 PHE 48 HD2 -0.00 -0.11 -0.02 -0.04 7.28 7.10 2k32A17 PHE 48 HE2 -0.00 -0.00 0.01 -0.04 7.38 7.35 2k32A17 PHE 48 HZ -0.00 0.00 0.02 -0.04 7.32 7.30 2k32A17 SER 49 H 0.25 0.19 0.17 -0.55 8.46 8.52 2k32A17 SER 49 HA 0.07 0.21 0.75 -0.75 4.49 4.77 2k32A17 SER 49 HB2 0.11 0.02 0.05 -0.04 3.95 4.10 2k32A17 SER 49 HB3 0.13 0.02 0.11 -0.04 3.93 4.15 2k32A17 GLN 50 H 0.18 0.10 0.04 -0.55 8.47 8.25 2k32A17 GLN 50 HA 0.07 0.12 0.35 -0.75 4.36 4.15 2k32A17 GLN 50 HB2 -0.11 0.01 0.05 -0.04 2.15 2.06 2k32A17 GLN 50 HB3 -0.05 0.05 0.07 -0.04 2.02 2.04 2k32A17 GLN 50 HG2 0.03 0.05 0.05 -0.04 2.40 2.48 2k32A17 GLN 50 HG3 0.11 -0.08 0.10 -0.04 2.39 2.48 2k32A17 GLN 50 HE21 0.03 0.00 0.02 -0.04 6.97 6.98 2k32A17 GLN 50 HE22 -0.06 0.04 0.01 -0.04 7.69 7.64 2k32A17 SER 51 H 0.12 0.12 -0.44 -0.55 8.46 7.71 2k32A17 SER 51 HA 0.10 0.04 0.38 -0.75 4.49 4.25 2k32A17 SER 51 HB2 0.27 0.09 -0.07 -0.04 3.95 4.20 2k32A17 SER 51 HB3 0.21 -0.01 0.04 -0.04 3.93 4.13 2k32A17 ALA 52 H 0.27 0.48 -0.45 -0.55 8.40 8.15 2k32A17 ALA 52 HA -0.07 0.02 0.32 -0.75 4.34 3.85 2k32A17 ALA 52 HB3 0.14 0.02 0.07 -0.04 1.41 1.60 2k32A17 ILE 53 H 0.07 0.33 -0.45 -0.55 8.25 7.65 2k32A17 ILE 53 HA 0.03 0.13 0.63 -0.75 4.18 4.21 2k32A17 ILE 53 HB 0.01 0.14 0.11 -0.04 1.89 2.10 2k32A17 ILE 53 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.43 2k32A17 ILE 53 HG13 0.01 -0.02 0.02 -0.04 1.21 1.18 2k32A17 ILE 53 HG23 -0.05 -0.02 0.00 -0.04 0.93 0.82 2k32A17 ILE 53 HD13 0.02 0.02 -0.07 -0.04 0.88 0.81 2k32A17 SER 54 H 0.06 0.35 -0.11 -0.55 8.46 8.21 2k32A17 SER 54 HA -0.00 0.05 0.38 -0.75 4.49 4.17 2k32A17 SER 54 HB2 0.08 0.11 0.17 -0.04 3.95 4.27 2k32A17 SER 54 HB3 0.05 -0.04 0.04 -0.04 3.93 3.94 2k32A17 GLN 55 H -0.00 0.19 0.18 -0.55 8.47 8.29 2k32A17 GLN 55 HA -0.01 0.12 0.19 -0.75 4.36 3.91 2k32A17 GLN 55 HB2 0.02 -0.00 0.07 -0.04 2.15 2.20 2k32A17 GLN 55 HB3 0.04 0.05 0.14 -0.04 2.02 2.21 2k32A17 GLN 55 HG2 -0.17 0.07 0.09 -0.04 2.40 2.34 2k32A17 GLN 55 HG3 -0.06 -0.05 0.14 -0.04 2.39 2.38 2k32A17 GLN 55 HE21 -0.03 0.00 0.04 -0.04 6.97 6.94 2k32A17 GLN 55 HE22 -0.03 0.01 0.02 -0.04 7.69 7.66 2k32A17 LYS 56 H 0.11 0.06 -0.49 -0.55 8.42 7.55 2k32A17 LYS 56 HA 0.05 0.18 0.68 -0.75 4.32 4.48 2k32A17 LYS 56 HB2 0.03 0.12 0.04 -0.04 1.87 2.02 2k32A17 LYS 56 HB3 0.04 0.06 -0.07 -0.04 1.79 1.78 2k32A17 LYS 56 HG2 0.05 -0.09 -0.16 -0.04 1.46 1.22 2k32A17 LYS 56 HG3 0.05 -0.01 -0.13 -0.04 1.46 1.33 2k32A17 LYS 56 HD2 0.03 0.02 -0.06 -0.04 1.69 1.64 2k32A17 LYS 56 HD3 0.03 -0.03 -0.06 -0.04 1.68 1.59 2k32A17 LYS 56 HE2 0.04 -0.08 -0.06 -0.04 2.99 2.85 2k32A17 LYS 56 HE3 0.03 0.24 0.00 -0.04 2.99 3.23 2k32A17 GLU 57 H 0.11 0.39 0.15 -0.55 8.60 8.71 2k32A17 GLU 57 HA -0.11 0.09 0.77 -0.75 4.29 4.29 2k32A17 GLU 57 HB2 0.04 0.10 0.14 -0.04 2.09 2.33 2k32A17 GLU 57 HB3 -0.21 0.01 -0.04 -0.04 1.99 1.72 2k32A17 GLU 57 HG2 0.11 -0.05 -0.00 -0.04 2.34 2.36 2k32A17 GLU 57 HG3 0.05 0.06 -0.16 -0.04 2.34 2.25 2k32A17 TYR 58 H 0.23 0.53 0.09 -0.55 8.29 8.59 2k32A17 TYR 58 HA -0.11 0.24 0.43 -0.75 4.56 4.36 2k32A17 TYR 58 HB2 -0.04 0.05 0.14 -0.04 3.06 3.16 2k32A17 TYR 58 HB3 -0.04 0.06 -0.23 -0.04 2.98 2.73 2k32A17 TYR 58 HD2 -0.03 -0.02 -0.14 -0.04 7.15 6.92 2k32A17 TYR 58 HE2 -0.02 0.11 -0.07 -0.04 6.85 6.83 2k32A17 ASP 59 H -0.44 0.08 -0.64 -0.55 8.40 6.85 2k32A17 ASP 59 HA -0.53 0.16 0.51 -0.75 4.63 4.02 2k32A17 ASP 59 HB2 -0.38 -0.02 0.03 -0.04 2.71 2.30 2k32A17 ASP 59 HB3 -1.15 0.08 -0.13 -0.04 2.70 1.45 2k32A17 SER 60 H -0.23 0.44 -0.28 -0.55 8.46 7.85 2k32A17 SER 60 HA -0.14 0.06 0.36 -0.75 4.49 4.02 2k32A17 SER 60 HB2 -0.17 0.04 0.07 -0.04 3.95 3.85 2k32A17 SER 60 HB3 -0.11 0.04 0.13 -0.04 3.93 3.95 2k32A17 SER 61 H -0.15 0.17 -0.35 -0.55 8.46 7.59 2k32A17 SER 61 HA -0.07 0.10 0.52 -0.75 4.49 4.29 2k32A17 SER 61 HB2 -0.05 0.02 0.06 -0.04 3.95 3.94 2k32A17 SER 61 HB3 -0.07 0.00 0.06 -0.04 3.93 3.89 2k32A17 LEU 62 H -0.14 0.23 -0.34 -0.55 8.37 7.57 2k32A17 LEU 62 HA -0.06 0.15 0.63 -0.75 4.35 4.31 2k32A17 LEU 62 HB2 -0.17 0.06 0.12 -0.04 1.64 1.60 2k32A17 LEU 62 HB3 -0.09 0.01 0.01 -0.04 1.64 1.53 2k32A17 LEU 62 HG -0.14 -0.06 -0.07 -0.04 1.64 1.33 2k32A17 LEU 62 HD13 -0.13 -0.00 -0.03 -0.04 0.93 0.73 2k32A17 LEU 62 HD23 -0.04 0.02 -0.05 -0.04 0.89 0.78 2k32A17 ALA 63 H -0.11 0.43 0.07 -0.55 8.40 8.25 2k32A17 ALA 63 HA -0.06 0.22 0.78 -0.75 4.34 4.53 2k32A17 ALA 63 HB3 -0.08 0.01 -0.04 -0.04 1.41 1.26 2k32A17 THR 64 H -0.08 0.29 -0.02 -0.55 8.28 7.92 2k32A17 THR 64 HA -0.07 0.27 0.51 -0.75 4.39 4.34 2k32A17 THR 64 HB -0.07 -0.03 0.19 -0.04 4.32 4.37 2k32A17 THR 64 HG23 -0.03 0.00 -0.03 -0.04 1.22 1.12 2k32A17 LEU 65 H -0.20 0.44 0.52 -0.55 8.37 8.59 2k32A17 LEU 65 HA -0.17 0.07 0.61 -0.75 4.35 4.11 2k32A17 LEU 65 HB2 -0.77 0.02 0.03 -0.04 1.64 0.88 2k32A17 LEU 65 HB3 -0.48 -0.01 0.13 -0.04 1.64 1.23 2k32A17 LEU 65 HG -0.10 0.13 -0.30 -0.04 1.64 1.32 2k32A17 LEU 65 HD13 0.06 0.01 -0.01 -0.04 0.93 0.95 2k32A17 LEU 65 HD23 -0.04 -0.01 0.18 -0.04 0.89 0.97 2k32A17 ASP 66 H -0.16 0.44 0.14 -0.55 8.40 8.27 2k32A17 ASP 66 HA -0.06 0.11 0.41 -0.75 4.63 4.34 2k32A17 ASP 66 HB2 -0.06 -0.01 -0.14 -0.04 2.71 2.45 2k32A17 ASP 66 HB3 -0.03 -0.01 0.28 -0.04 2.70 2.90 2k32A17 HIS 67 H -0.10 0.05 0.05 -0.55 8.41 7.86 2k32A17 HIS 67 HA 0.01 0.33 0.98 -0.75 4.63 5.19 2k32A17 HIS 67 HB2 0.01 -0.04 0.06 -0.04 3.26 3.25 2k32A17 HIS 67 HB3 0.01 0.01 0.02 -0.04 3.20 3.19 2k32A17 HIS 67 HD2 0.02 0.11 -0.08 -0.04 6.97 6.97 2k32A17 HIS 67 HE1 0.01 0.00 -0.04 -0.04 7.75 7.68 2k32A17 THR 68 H 0.11 0.52 0.35 -0.55 8.28 8.71 2k32A17 THR 68 HA 0.05 0.13 0.66 -0.75 4.39 4.47 2k32A17 THR 68 HB 0.03 -0.06 -0.05 -0.04 4.32 4.20 2k32A17 THR 68 HG23 0.02 0.03 -0.01 -0.04 1.22 1.21 2k32A17 GLU 69 H 0.03 0.21 0.17 -0.55 8.60 8.46 2k32A17 GLU 69 HA 0.04 0.20 0.98 -0.75 4.29 4.77 2k32A17 GLU 69 HB2 0.02 0.01 0.07 -0.04 2.09 2.15 2k32A17 GLU 69 HB3 0.02 0.04 0.07 -0.04 1.99 2.09 2k32A17 GLU 69 HG2 0.01 0.01 -0.08 -0.04 2.34 2.24 2k32A17 GLU 69 HG3 0.03 -0.05 -0.14 -0.04 2.34 2.13 2k32A17 ILE 70 H 0.08 0.64 0.35 -0.55 8.25 8.77 2k32A17 ILE 70 HA 0.04 0.20 0.83 -0.75 4.18 4.49 2k32A17 ILE 70 HB 0.26 -0.14 -0.01 -0.04 1.89 1.97 2k32A17 ILE 70 HG12 -0.03 0.01 -0.17 -0.04 1.49 1.26 2k32A17 ILE 70 HG13 0.01 0.04 -0.26 -0.04 1.21 0.96 2k32A17 ILE 70 HG23 0.05 0.04 -0.21 -0.04 0.93 0.78 2k32A17 ILE 70 HD13 0.05 0.00 -0.36 -0.04 0.88 0.53 2k32A17 LYS 71 H 0.02 0.29 0.17 -0.55 8.42 8.34 2k32A17 LYS 71 HA -0.02 0.06 0.86 -0.75 4.32 4.46 2k32A17 LYS 71 HB2 -0.01 0.25 -0.31 -0.04 1.87 1.75 2k32A17 LYS 71 HB3 0.00 -0.12 -0.34 -0.04 1.79 1.30 2k32A17 LYS 71 HG2 0.00 -0.11 0.03 -0.04 1.46 1.34 2k32A17 LYS 71 HG3 -0.01 0.19 -0.15 -0.04 1.46 1.46 2k32A17 LYS 71 HD2 0.01 -0.08 -0.09 -0.04 1.69 1.48 2k32A17 LYS 71 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2k32A17 LYS 71 HE2 0.00 0.07 -0.00 -0.04 2.99 3.02 2k32A17 LYS 71 HE3 0.00 0.08 -0.05 -0.04 2.99 2.98 2k32A17 ALA 72 H -0.06 0.59 0.01 -0.55 8.40 8.39 2k32A17 ALA 72 HA -0.15 0.03 0.29 -0.75 4.34 3.76 2k32A17 ALA 72 HB3 -0.14 -0.05 0.04 -0.04 1.41 1.21 2k32A17 PRO 73 HA -0.03 0.16 0.56 -0.51 4.44 4.62 2k32A17 PRO 73 HB2 0.12 0.03 -0.10 -0.04 2.28 2.29 2k32A17 PRO 73 HB3 -0.07 0.04 0.04 -0.04 2.02 2.00 2k32A17 PRO 73 HG2 -1.53 -0.04 0.00 -0.04 2.03 0.43 2k32A17 PRO 73 HG3 -0.56 0.04 -0.04 -0.04 2.03 1.43 2k32A17 PRO 73 HD2 -0.39 0.09 0.15 -0.04 3.68 3.49 2k32A17 PRO 73 HD3 -0.23 0.13 0.09 -0.04 3.65 3.60 2k32A17 PHE 74 H -0.52 0.19 -0.05 -0.55 8.34 7.40 2k32A17 PHE 74 HA 0.03 0.14 0.41 -0.75 4.62 4.44 2k32A17 PHE 74 HB2 0.03 -0.02 -0.33 -0.04 3.15 2.80 2k32A17 PHE 74 HB3 0.02 0.16 -0.43 -0.04 3.06 2.78 2k32A17 PHE 74 HD2 0.01 0.12 -0.53 -0.04 7.28 6.84 2k32A17 PHE 74 HE2 0.00 0.01 -0.39 -0.04 7.38 6.96 2k32A17 PHE 74 HZ -0.00 0.11 -0.25 -0.04 7.32 7.14 2k32A17 ASP 75 H 0.26 0.23 -0.01 -0.55 8.40 8.33 2k32A17 ASP 75 HA 0.09 0.35 0.39 -0.75 4.63 4.70 2k32A17 ASP 75 HB2 0.10 -0.05 0.07 -0.04 2.71 2.79 2k32A17 ASP 75 HB3 0.13 -0.13 0.24 -0.04 2.70 2.90 2k32A17 GLY 76 H 0.09 0.58 0.41 -0.55 8.43 8.96 2k32A17 GLY 76 HA2 0.16 -0.03 0.67 -0.51 4.01 4.31 2k32A17 GLY 76 HA3 0.27 0.07 0.16 -0.51 4.01 4.01 2k32A17 THR 77 H 0.12 0.73 0.38 -0.55 8.28 8.96 2k32A17 THR 77 HA 0.04 0.20 1.06 -0.75 4.39 4.94 2k32A17 THR 77 HB 0.05 -0.05 0.11 -0.04 4.32 4.39 2k32A17 THR 77 HG23 0.03 0.03 -0.07 -0.04 1.22 1.16 2k32A17 ILE 78 H 0.05 0.73 0.28 -0.55 8.25 8.76 2k32A17 ILE 78 HA 0.00 0.09 0.79 -0.75 4.18 4.30 2k32A17 ILE 78 HB -0.01 -0.08 -0.05 -0.04 1.89 1.71 2k32A17 ILE 78 HG12 -0.09 0.01 -0.04 -0.04 1.49 1.33 2k32A17 ILE 78 HG13 -0.12 0.06 -0.10 -0.04 1.21 1.01 2k32A17 ILE 78 HG23 0.25 0.03 -0.00 -0.04 0.93 1.17 2k32A17 ILE 78 HD13 -0.39 -0.04 -0.15 -0.04 0.88 0.26 2k32A17 GLY 79 H 0.04 0.63 0.33 -0.55 8.43 8.88 2k32A17 GLY 79 HA2 0.06 0.13 0.59 -0.51 4.01 4.27 2k32A17 GLY 79 HA3 0.06 -0.01 0.43 -0.51 4.01 3.98 2k32A17 ASP 80 H 0.06 0.14 0.17 -0.55 8.40 8.23 2k32A17 ASP 80 HA 0.09 -0.05 0.70 -0.75 4.63 4.62 2k32A17 ASP 80 HB2 0.05 0.02 0.11 -0.04 2.71 2.85 2k32A17 ASP 80 HB3 0.05 0.08 0.08 -0.04 2.70 2.87 2k32A17 ALA 81 H 0.12 0.03 0.20 -0.55 8.40 8.21 2k32A17 ALA 81 HA 0.39 0.10 0.47 -0.75 4.34 4.54 2k32A17 ALA 81 HB3 0.21 0.01 0.13 -0.04 1.41 1.72 2k32A17 LEU 82 H 0.16 0.65 0.35 -0.55 8.37 8.99 2k32A17 LEU 82 HA 0.05 0.11 0.73 -0.75 4.35 4.48 2k32A17 LEU 82 HB2 0.01 0.09 -0.11 -0.04 1.64 1.58 2k32A17 LEU 82 HB3 0.01 -0.01 0.13 -0.04 1.64 1.72 2k32A17 LEU 82 HG 0.06 0.05 -0.27 -0.04 1.64 1.43 2k32A17 LEU 82 HD13 0.00 -0.05 -0.26 -0.04 0.93 0.59 2k32A17 LEU 82 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 2k32A17 VAL 83 H 0.13 0.16 0.09 -0.55 8.24 8.07 2k32A17 VAL 83 HA 0.02 0.09 0.66 -0.75 4.13 4.15 2k32A17 VAL 83 HB -0.02 -0.01 0.03 -0.04 2.12 2.09 2k32A17 VAL 83 HG13 -0.11 0.03 -0.26 -0.04 0.97 0.60 2k32A17 VAL 83 HG23 -0.01 -0.00 -0.12 -0.04 0.95 0.77 2k32A17 ASN 84 H 0.04 0.19 0.15 -0.55 8.53 8.37 2k32A17 ASN 84 HA 0.07 0.16 0.71 -0.75 4.76 4.95 2k32A17 ASN 84 HB2 0.03 0.04 -0.17 -0.04 2.88 2.74 2k32A17 ASN 84 HB3 0.03 0.01 0.03 -0.04 2.79 2.82 2k32A17 ASN 84 HD21 0.03 -0.04 -0.10 -0.04 7.03 6.87 2k32A17 ASN 84 HD22 0.03 0.07 -0.19 -0.04 7.74 7.62 2k32A17 ILE 85 H 0.04 0.17 0.03 -0.55 8.25 7.94 2k32A17 ILE 85 HA 0.05 -0.00 0.10 -0.75 4.18 3.58 2k32A17 ILE 85 HB 0.02 -0.02 0.15 -0.04 1.89 2.01 2k32A17 ILE 85 HG12 0.01 0.06 -0.01 -0.04 1.49 1.51 2k32A17 ILE 85 HG13 0.03 -0.01 -0.36 -0.04 1.21 0.83 2k32A17 ILE 85 HG23 0.02 0.02 -0.06 -0.04 0.93 0.87 2k32A17 ILE 85 HD13 0.03 -0.01 -0.01 -0.04 0.88 0.83 2k32A17 GLY 86 H 0.04 0.25 0.31 -0.55 8.43 8.49 2k32A17 GLY 86 HA2 0.05 0.02 0.30 -0.51 4.01 3.87 2k32A17 GLY 86 HA3 0.04 0.13 0.71 -0.51 4.01 4.37 2k32A17 ASP 87 H 0.04 0.53 0.14 -0.55 8.40 8.56 2k32A17 ASP 87 HA 0.05 0.05 0.60 -0.75 4.63 4.58 2k32A17 ASP 87 HB2 0.01 0.02 0.28 -0.04 2.71 2.98 2k32A17 ASP 87 HB3 -0.01 0.13 0.02 -0.04 2.70 2.80 2k32A17 TYR 88 H 0.14 0.13 0.28 -0.55 8.29 8.28 2k32A17 TYR 88 HA -0.00 0.19 0.78 -0.75 4.56 4.78 2k32A17 TYR 88 HB2 0.00 0.01 0.15 -0.04 3.06 3.18 2k32A17 TYR 88 HB3 -0.00 -0.03 0.16 -0.04 2.98 3.07 2k32A17 TYR 88 HD2 -0.00 -0.02 -0.09 -0.04 7.15 7.00 2k32A17 TYR 88 HE2 -0.00 -0.03 -0.04 -0.04 6.85 6.73 2k32A17 VAL 89 H -0.85 0.78 0.47 -0.55 8.24 8.10 2k32A17 VAL 89 HA -0.38 0.09 0.72 -0.75 4.13 3.80 2k32A17 VAL 89 HB -0.24 0.06 -0.05 -0.04 2.12 1.85 2k32A17 VAL 89 HG13 -0.19 0.02 -0.30 -0.04 0.97 0.45 2k32A17 VAL 89 HG23 -0.21 -0.02 -0.21 -0.04 0.95 0.47 2k32A17 SER 90 H -0.23 0.22 0.18 -0.55 8.46 8.08 2k32A17 SER 90 HA -0.14 0.11 0.86 -0.75 4.49 4.57 2k32A17 SER 90 HB2 -0.00 0.12 -0.07 -0.04 3.95 3.95 2k32A17 SER 90 HB3 -0.06 0.01 0.03 -0.04 3.93 3.88 2k32A17 ALA 91 H -0.05 0.13 -0.02 -0.55 8.40 7.92 2k32A17 ALA 91 HA -0.07 0.23 -0.00 -0.75 4.34 3.74 2k32A17 ALA 91 HB3 -0.03 -0.01 -0.18 -0.04 1.41 1.16 2k32A17 SER 92 H -0.03 -0.11 -0.22 -0.55 8.46 7.55 2k32A17 SER 92 HA -0.04 0.27 0.43 -0.75 4.49 4.39 2k32A17 SER 92 HB2 -0.02 0.02 0.14 -0.04 3.95 4.05 2k32A17 SER 92 HB3 -0.02 0.08 0.00 -0.04 3.93 3.95 2k32A17 THR 93 H -0.04 0.01 -0.15 -0.55 8.28 7.55 2k32A17 THR 93 HA -0.02 0.17 0.38 -0.75 4.39 4.17 2k32A17 THR 93 HB -0.01 -0.04 0.00 -0.04 4.32 4.23 2k32A17 THR 93 HG23 0.01 0.02 0.04 -0.04 1.22 1.24 2k32A17 THR 94 H -0.08 0.37 -0.06 -0.55 8.28 7.96 2k32A17 THR 94 HA -0.06 0.11 0.86 -0.75 4.39 4.55 2k32A17 THR 94 HB -0.16 -0.06 0.14 -0.04 4.32 4.20 2k32A17 THR 94 HG23 -0.08 0.10 0.06 -0.04 1.22 1.26 2k32A17 GLU 95 H -0.06 0.19 0.12 -0.55 8.60 8.30 2k32A17 GLU 95 HA -0.10 0.22 0.66 -0.75 4.29 4.32 2k32A17 GLU 95 HB2 -0.04 -0.02 -0.04 -0.04 2.09 1.94 2k32A17 GLU 95 HB3 -0.05 0.10 -0.08 -0.04 1.99 1.92 2k32A17 GLU 95 HG2 -0.04 0.01 -0.27 -0.04 2.34 2.00 2k32A17 GLU 95 HG3 -0.03 -0.01 0.04 -0.04 2.34 2.30 2k32A17 LEU 96 H -0.16 0.56 0.22 -0.55 8.37 8.44 2k32A17 LEU 96 HA -0.22 0.07 0.25 -0.75 4.35 3.69 2k32A17 LEU 96 HB2 -0.38 0.02 -0.12 -0.04 1.64 1.12 2k32A17 LEU 96 HB3 -1.23 -0.07 -0.11 -0.04 1.64 0.18 2k32A17 LEU 96 HG -0.31 0.15 0.00 -0.04 1.64 1.45 2k32A17 LEU 96 HD13 -0.52 -0.03 -0.33 -0.04 0.93 0.01 2k32A17 LEU 96 HD23 -0.51 -0.01 -0.22 -0.04 0.89 0.11 2k32A17 VAL 97 H -0.07 0.32 0.11 -0.55 8.24 8.06 2k32A17 VAL 97 HA 0.04 0.16 0.31 -0.75 4.13 3.89 2k32A17 VAL 97 HB 0.20 0.08 0.10 -0.04 2.12 2.46 2k32A17 VAL 97 HG13 -0.31 -0.03 -0.34 -0.04 0.97 0.24 2k32A17 VAL 97 HG23 0.09 0.09 -0.16 -0.04 0.95 0.93 2k32A17 ARG 98 H 0.02 0.16 0.15 -0.55 8.46 8.24 2k32A17 ARG 98 HA -0.02 0.13 0.98 -0.75 4.34 4.68 2k32A17 ARG 98 HB2 0.01 0.28 0.21 -0.04 1.90 2.36 2k32A17 ARG 98 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 2k32A17 ARG 98 HG2 0.03 0.01 0.04 -0.04 1.67 1.71 2k32A17 ARG 98 HG3 0.03 -0.22 0.13 -0.04 1.67 1.56 2k32A17 ARG 98 HD2 0.03 0.07 -0.46 -0.04 3.22 2.81 2k32A17 ARG 98 HD3 0.03 0.07 -0.09 -0.04 3.22 3.19 2k32A17 VAL 99 H -0.03 0.41 0.17 -0.55 8.24 8.24 2k32A17 VAL 99 HA -0.00 0.22 0.56 -0.75 4.13 4.15 2k32A17 VAL 99 HB -0.16 -0.03 -0.13 -0.04 2.12 1.76 2k32A17 VAL 99 HG13 -0.52 -0.02 -0.13 -0.04 0.97 0.26 2k32A17 VAL 99 HG23 -0.08 -0.00 -0.33 -0.04 0.95 0.49 2k32A17 THR 100 H 0.10 0.68 0.28 -0.55 8.28 8.80 2k32A17 THR 100 HA 0.27 0.10 0.82 -0.75 4.39 4.83 2k32A17 THR 100 HB 0.09 0.04 -0.20 -0.04 4.32 4.21 2k32A17 THR 100 HG23 0.07 0.03 -0.04 -0.04 1.22 1.24 2k32A17 ASN 101 H 0.09 0.21 0.13 -0.55 8.53 8.41 2k32A17 ASN 101 HA 0.16 0.02 0.92 -0.75 4.76 5.10 2k32A17 ASN 101 HB2 -0.23 -0.03 0.01 -0.04 2.88 2.59 2k32A17 ASN 101 HB3 -0.22 -0.01 0.17 -0.04 2.79 2.69 2k32A17 ASN 101 HD21 0.06 -0.06 -0.05 -0.04 7.03 6.94 2k32A17 ASN 101 HD22 -0.00 0.15 -0.47 -0.04 7.74 7.37 2k32A17 LEU 102 H 0.10 0.09 0.13 -0.55 8.37 8.15 2k32A17 LEU 102 HA 0.08 0.07 0.50 -0.75 4.35 4.24 2k32A17 LEU 102 HB2 0.13 0.01 -0.06 -0.04 1.64 1.68 2k32A17 LEU 102 HB3 0.19 -0.05 0.05 -0.04 1.64 1.80 2k32A17 LEU 102 HG 0.07 0.01 -0.01 -0.04 1.64 1.66 2k32A17 LEU 102 HD13 0.01 0.02 -0.04 -0.04 0.93 0.89 2k32A17 LEU 102 HD23 0.04 0.01 -0.01 -0.04 0.89 0.89 2k32A17 ASN 103 H 0.16 0.06 0.11 -0.55 8.53 8.32 2k32A17 ASN 103 HA 0.02 0.17 0.41 -0.75 4.76 4.61 2k32A17 ASN 103 HB2 0.06 -0.07 0.06 -0.04 2.88 2.89 2k32A17 ASN 103 HB3 -0.02 0.06 0.10 -0.04 2.79 2.89 2k32A17 ASN 103 HD21 0.20 -0.01 0.03 -0.04 7.03 7.21 2k32A17 ASN 103 HD22 0.10 0.03 0.03 -0.04 7.74 7.87 2k32A17 PRO 104 HA 0.01 0.45 0.24 -0.51 4.44 4.63 2k32A17 PRO 104 HB2 0.02 0.02 0.15 -0.04 2.28 2.43 2k32A17 PRO 104 HB3 0.01 0.08 0.13 -0.04 2.02 2.20 2k32A17 PRO 104 HG2 -0.03 0.02 0.03 -0.04 2.03 2.01 2k32A17 PRO 104 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 2k32A17 PRO 104 HD2 -0.04 0.06 0.16 -0.04 3.68 3.81 2k32A17 PRO 104 HD3 -0.01 0.15 0.24 -0.04 3.65 3.99 2k32A17 ILE 105 H -0.17 0.02 -0.68 -0.55 8.25 6.87 2k32A17 ILE 105 HA -0.13 0.18 0.71 -0.75 4.18 4.19 2k32A17 ILE 105 HB -0.40 0.02 0.10 -0.04 1.89 1.56 2k32A17 ILE 105 HG12 -0.34 -0.05 -0.07 -0.04 1.49 0.98 2k32A17 ILE 105 HG13 -1.22 0.03 -0.17 -0.04 1.21 -0.19 2k32A17 ILE 105 HG23 -0.14 0.00 -0.06 -0.04 0.93 0.69 2k32A17 ILE 105 HD13 -0.46 0.00 -0.04 -0.04 0.88 0.35 2k32A17 TYR 106 H -0.02 0.40 0.05 -0.55 8.29 8.18 2k32A17 TYR 106 HA 0.02 0.14 0.74 -0.75 4.56 4.70 2k32A17 TYR 106 HB2 0.02 0.02 -0.00 -0.04 3.06 3.06 2k32A17 TYR 106 HB3 0.02 -0.01 0.02 -0.04 2.98 2.97 2k32A17 TYR 106 HD2 0.01 0.00 -0.02 -0.04 7.15 7.11 2k32A17 TYR 106 HE2 0.01 0.00 -0.03 -0.04 6.85 6.79 2k32A17 ALA 107 H 0.10 0.43 0.12 -0.55 8.40 8.50 2k32A17 ALA 107 HA 0.09 0.05 0.32 -0.75 4.34 4.05 2k32A17 ALA 107 HB3 0.11 0.06 -0.05 -0.04 1.41 1.50 2k32A17 ASP 108 H 0.09 0.04 0.04 -0.55 8.40 8.02 2k32A17 ASP 108 HA 0.06 0.21 0.74 -0.75 4.63 4.89 2k32A17 ASP 108 HB2 0.07 -0.02 -0.05 -0.04 2.71 2.67 2k32A17 ASP 108 HB3 0.08 -0.08 0.10 -0.04 2.70 2.76 2k32A17 GLY 109 H 0.11 0.24 0.20 -0.55 8.43 8.44 2k32A17 GLY 109 HA2 -0.08 0.02 0.27 -0.51 4.01 3.71 2k32A17 GLY 109 HA3 -0.17 0.10 0.30 -0.51 4.01 3.73 2k32A17 SER 110 H -0.42 0.07 0.13 -0.55 8.46 7.69 2k32A17 SER 110 HA 0.03 0.07 0.69 -0.75 4.49 4.53 2k32A17 SER 110 HB2 -0.20 -0.01 0.08 -0.04 3.95 3.78 2k32A17 SER 110 HB3 -0.11 0.05 0.07 -0.04 3.93 3.90 2k32A17 HIS 111 H -0.18 0.12 0.17 -0.55 8.41 7.98 2k32A17 HIS 111 HA -0.18 0.18 0.79 -0.75 4.63 4.67 2k32A17 HIS 111 HB2 -0.15 -0.06 0.15 -0.04 3.26 3.16 2k32A17 HIS 111 HB3 -0.16 0.16 -0.21 -0.04 3.20 2.94 2k32A17 HIS 111 HD2 0.04 0.09 -0.12 -0.04 6.97 6.94 2k32A17 HIS 111 HE1 0.03 0.00 0.00 -0.04 7.75 7.75 2k32A17 HIS 112 H 0.14 0.22 0.21 -0.55 8.41 8.44 2k32A17 HIS 112 HA -0.33 0.18 0.77 -0.75 4.63 4.50 2k32A17 HIS 112 HB2 -0.12 0.13 -0.15 -0.04 3.26 3.09 2k32A17 HIS 112 HB3 -0.02 0.02 0.00 -0.04 3.20 3.15 2k32A17 HIS 112 HD2 0.13 0.05 -0.06 -0.04 6.97 7.05 2k32A17 HIS 112 HE1 0.04 0.06 0.04 -0.04 7.75 7.85 2k32A17 HIS 113 H -1.34 0.19 0.15 -0.55 8.41 6.86 2k32A17 HIS 113 HA -0.20 0.12 0.30 -0.75 4.63 4.09 2k32A17 HIS 113 HB2 -0.86 -0.01 0.09 -0.04 3.26 2.44 2k32A17 HIS 113 HB3 -0.36 0.05 0.09 -0.04 3.20 2.94 2k32A17 HIS 113 HD2 -0.08 0.01 0.06 -0.04 6.97 6.91 2k32A17 HIS 113 HE1 -0.04 0.03 0.01 -0.04 7.75 7.70 2k32A17 HIS 114 H -0.61 0.02 -0.36 -0.55 8.41 6.91 2k32A17 HIS 114 HA 0.03 0.19 0.64 -0.75 4.63 4.74 2k32A17 HIS 114 HB2 0.19 -0.01 0.02 -0.04 3.26 3.42 2k32A17 HIS 114 HB3 0.10 0.04 0.15 -0.04 3.20 3.45 2k32A17 HIS 114 HD2 0.02 0.08 -0.07 -0.04 6.97 6.96 2k32A17 HIS 114 HE1 0.16 0.01 -0.02 -0.04 7.75 7.86 2k32A17 HIS 115 H 0.17 0.43 -0.30 -0.55 8.41 8.16 2k32A17 HIS 115 HA 0.10 0.08 0.58 -0.75 4.63 4.63 2k32A17 HIS 115 HB2 0.12 -0.17 0.19 -0.04 3.26 3.37 2k32A17 HIS 115 HB3 0.10 0.08 0.23 -0.04 3.20 3.57 2k32A17 HIS 115 HD2 -0.13 -0.03 0.05 -0.04 6.97 6.82 2k32A17 HIS 115 HE1 0.00 0.02 0.03 -0.04 7.75 7.76 2k32A17 HIS 116 H 0.15 0.61 -0.09 -0.55 8.41 8.54 2k32A17 HIS 116 HA -0.10 0.16 0.50 -0.75 4.63 4.44 2k32A17 HIS 116 HB2 0.01 0.07 -0.28 -0.04 3.26 3.01 2k32A17 HIS 116 HB3 0.03 0.02 -0.08 -0.04 3.20 3.13 2k32A17 HIS 116 HD2 0.01 -0.01 0.02 -0.04 6.97 6.94 2k32A17 HIS 116 HE1 -0.01 -0.02 0.01 -0.04 7.75 7.68