============================================================================= 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 9.730 7.344 11.104 -99.200 -91.000 PHE 30 1.000 10.217 10.205 7.779 -99.200 -91.000 PHE 41 1.000 14.890 35.034 3.180 -99.200 -91.000 PHE 48 1.000 28.064 22.560 8.149 -99.200 -91.000 TYR 58 0.840 25.211 32.284 16.246 -99.200 -91.000 HIS 67 0.900 13.919 25.506 9.338 -99.200 -91.000 PHE 74 1.000 -0.859 7.546 0.665 -99.200 -91.000 TYR 88 0.840 21.702 17.036 -1.340 -99.200 -91.000 TYR 106 0.840 -2.494 -5.428 -8.745 -99.200 -91.000 HIS 111 0.900 10.906 -8.261 -1.623 -99.200 -91.000 HIS 112 0.900 7.876 -12.019 5.197 -99.200 -91.000 HIS 113 0.900 12.943 -7.283 5.583 -99.200 -91.000 HIS 114 0.900 14.442 -14.000 4.948 -99.200 -91.000 HIS 115 0.900 19.734 -12.495 -1.939 -99.200 -91.000 HIS 116 0.900 15.420 -5.651 -3.784 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k33A13 ASP 1 HA 0.01 -0.04 0.29 -0.75 4.63 4.13 2k33A13 ASP 1 HB2 -0.03 -0.01 0.05 -0.04 2.71 2.67 2k33A13 ASP 1 HB3 -0.00 -0.02 -0.11 -0.04 2.70 2.52 2k33A13 VAL 2 H 0.06 0.48 0.23 -0.55 8.24 8.46 2k33A13 VAL 2 HA 0.05 0.19 0.90 -0.75 4.13 4.52 2k33A13 VAL 2 HB 0.31 -0.01 0.01 -0.04 2.12 2.39 2k33A13 VAL 2 HG13 0.18 -0.05 -0.11 -0.04 0.97 0.95 2k33A13 VAL 2 HG23 0.10 0.07 -0.24 -0.04 0.95 0.83 2k33A13 ILE 3 H 0.02 0.23 0.11 -0.55 8.25 8.05 2k33A13 ILE 3 HA -0.03 0.03 1.01 -0.75 4.18 4.44 2k33A13 ILE 3 HB -0.03 0.02 0.09 -0.04 1.89 1.93 2k33A13 ILE 3 HG12 -0.01 -0.02 -0.16 -0.04 1.49 1.26 2k33A13 ILE 3 HG13 -0.01 -0.01 -0.22 -0.04 1.21 0.93 2k33A13 ILE 3 HG23 -0.07 0.04 -0.19 -0.04 0.93 0.67 2k33A13 ILE 3 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2k33A13 ILE 4 H -0.09 0.33 0.33 -0.55 8.25 8.27 2k33A13 ILE 4 HA -0.13 -0.00 0.43 -0.75 4.18 3.72 2k33A13 ILE 4 HB -0.29 0.11 0.18 -0.04 1.89 1.85 2k33A13 ILE 4 HG12 -0.14 -0.02 -0.01 -0.04 1.49 1.28 2k33A13 ILE 4 HG13 -0.09 -0.01 0.01 -0.04 1.21 1.08 2k33A13 ILE 4 HG23 -0.23 -0.01 -0.16 -0.04 0.93 0.49 2k33A13 ILE 4 HD13 -0.03 -0.02 -0.16 -0.04 0.88 0.63 2k33A13 LYS 5 H -0.13 0.13 0.22 -0.55 8.42 8.08 2k33A13 LYS 5 HA -0.15 0.32 0.91 -0.75 4.32 4.65 2k33A13 LYS 5 HB2 -0.08 -0.04 0.06 -0.04 1.87 1.77 2k33A13 LYS 5 HB3 -0.08 -0.08 -0.01 -0.04 1.79 1.57 2k33A13 LYS 5 HG2 -0.07 0.14 -0.07 -0.04 1.46 1.42 2k33A13 LYS 5 HG3 -0.06 -0.08 0.03 -0.04 1.46 1.30 2k33A13 LYS 5 HD2 -0.08 0.09 -0.02 -0.04 1.69 1.63 2k33A13 LYS 5 HD3 -0.10 0.15 -0.41 -0.04 1.68 1.28 2k33A13 LYS 5 HE2 -0.05 0.02 -0.01 -0.04 2.99 2.92 2k33A13 LYS 5 HE3 -0.05 -0.06 -0.12 -0.04 2.99 2.71 2k33A13 PRO 6 HA -0.10 0.06 0.33 -0.51 4.44 4.21 2k33A13 PRO 6 HB2 -0.08 0.09 -0.02 -0.04 2.28 2.22 2k33A13 PRO 6 HB3 -0.11 -0.01 0.00 -0.04 2.02 1.86 2k33A13 PRO 6 HG2 -0.09 -0.16 -0.25 -0.04 2.03 1.49 2k33A13 PRO 6 HG3 -0.12 0.05 -0.07 -0.04 2.03 1.84 2k33A13 PRO 6 HD2 -0.10 0.03 -0.20 -0.04 3.68 3.36 2k33A13 PRO 6 HD3 -0.14 0.35 0.14 -0.04 3.65 3.96 2k33A13 GLN 7 H -0.08 0.04 -0.65 -0.55 8.47 7.24 2k33A13 GLN 7 HA -0.05 0.01 0.27 -0.75 4.36 3.83 2k33A13 GLN 7 HB2 -0.05 0.03 -0.38 -0.04 2.15 1.71 2k33A13 GLN 7 HB3 -0.03 0.11 0.24 -0.04 2.02 2.30 2k33A13 GLN 7 HG2 -0.03 -0.03 -0.07 -0.04 2.40 2.24 2k33A13 GLN 7 HG3 -0.04 -0.01 0.00 -0.04 2.39 2.30 2k33A13 GLN 7 HE21 -0.04 0.00 -0.04 -0.04 6.97 6.85 2k33A13 GLN 7 HE22 -0.03 0.01 -0.03 -0.04 7.69 7.60 2k33A13 VAL 8 H -0.05 0.62 -0.73 -0.55 8.24 7.53 2k33A13 VAL 8 HA -0.03 0.19 0.78 -0.75 4.13 4.31 2k33A13 VAL 8 HB -0.01 -0.06 0.04 -0.04 2.12 2.05 2k33A13 VAL 8 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.68 2k33A13 VAL 8 HG23 -0.01 0.03 -0.23 -0.04 0.95 0.70 2k33A13 SER 9 H -0.02 0.21 0.07 -0.55 8.46 8.17 2k33A13 SER 9 HA -0.14 -0.02 0.86 -0.75 4.49 4.44 2k33A13 SER 9 HB2 0.01 0.07 0.14 -0.04 3.95 4.13 2k33A13 SER 9 HB3 -0.08 0.04 0.13 -0.04 3.93 3.98 2k33A13 GLY 10 H -0.19 0.29 0.13 -0.55 8.43 8.11 2k33A13 GLY 10 HA2 0.06 0.14 0.57 -0.51 4.01 4.26 2k33A13 GLY 10 HA3 0.01 -0.00 0.23 -0.51 4.01 3.73 2k33A13 VAL 11 H 0.05 0.35 0.27 -0.55 8.24 8.37 2k33A13 VAL 11 HA 0.03 0.24 0.96 -0.75 4.13 4.61 2k33A13 VAL 11 HB 0.12 -0.02 -0.30 -0.04 2.12 1.88 2k33A13 VAL 11 HG13 0.24 0.08 -0.27 -0.04 0.97 0.97 2k33A13 VAL 11 HG23 0.10 -0.01 -0.02 -0.04 0.95 0.98 2k33A13 ILE 12 H 0.04 0.62 0.29 -0.55 8.25 8.65 2k33A13 ILE 12 HA 0.05 0.20 0.69 -0.75 4.18 4.37 2k33A13 ILE 12 HB 0.06 -0.15 0.30 -0.04 1.89 2.06 2k33A13 ILE 12 HG12 0.01 0.10 0.17 -0.04 1.49 1.74 2k33A13 ILE 12 HG13 0.05 0.09 0.04 -0.04 1.21 1.35 2k33A13 ILE 12 HG23 0.11 -0.01 -0.18 -0.04 0.93 0.81 2k33A13 ILE 12 HD13 0.03 0.01 -0.03 -0.04 0.88 0.84 2k33A13 VAL 13 H 0.06 0.66 0.47 -0.55 8.24 8.88 2k33A13 VAL 13 HA 0.02 0.15 0.99 -0.75 4.13 4.53 2k33A13 VAL 13 HB -0.02 -0.03 -0.09 -0.04 2.12 1.95 2k33A13 VAL 13 HG13 -0.07 0.00 0.01 -0.04 0.97 0.86 2k33A13 VAL 13 HG23 0.03 0.04 -0.31 -0.04 0.95 0.67 2k33A13 ASN 14 H 0.05 0.20 0.33 -0.55 8.53 8.57 2k33A13 ASN 14 HA 0.02 0.12 0.44 -0.75 4.76 4.59 2k33A13 ASN 14 HB2 -0.01 0.03 -0.44 -0.04 2.88 2.41 2k33A13 ASN 14 HB3 -0.00 -0.02 -0.18 -0.04 2.79 2.54 2k33A13 ASN 14 HD21 -0.02 -0.00 0.03 -0.04 7.03 7.00 2k33A13 ASN 14 HD22 -0.02 0.12 0.07 -0.04 7.74 7.87 2k33A13 LYS 15 H -0.00 0.22 0.04 -0.55 8.42 8.12 2k33A13 LYS 15 HA -0.09 0.19 0.98 -0.75 4.32 4.65 2k33A13 LYS 15 HB2 0.08 0.06 0.13 -0.04 1.87 2.10 2k33A13 LYS 15 HB3 0.05 -0.01 0.05 -0.04 1.79 1.84 2k33A13 LYS 15 HG2 0.16 0.08 -0.06 -0.04 1.46 1.60 2k33A13 LYS 15 HG3 0.08 -0.20 -0.20 -0.04 1.46 1.10 2k33A13 LYS 15 HD2 -0.02 -0.01 0.06 -0.04 1.69 1.68 2k33A13 LYS 15 HD3 -0.05 -0.03 0.21 -0.04 1.68 1.77 2k33A13 LYS 15 HE2 -0.19 -0.00 0.12 -0.04 2.99 2.88 2k33A13 LYS 15 HE3 -0.30 0.07 0.20 -0.04 2.99 2.91 2k33A13 LEU 16 H -0.06 0.12 -0.27 -0.55 8.37 7.61 2k33A13 LEU 16 HA -0.06 0.09 0.57 -0.75 4.35 4.19 2k33A13 LEU 16 HB2 -0.02 0.23 0.08 -0.04 1.64 1.88 2k33A13 LEU 16 HB3 -0.03 -0.02 0.10 -0.04 1.64 1.66 2k33A13 LEU 16 HG -0.02 -0.04 -0.24 -0.04 1.64 1.30 2k33A13 LEU 16 HD13 -0.01 0.00 -0.06 -0.04 0.93 0.83 2k33A13 LEU 16 HD23 -0.03 -0.01 -0.18 -0.04 0.89 0.64 2k33A13 PHE 17 H -0.12 0.54 -0.37 -0.55 8.34 7.83 2k33A13 PHE 17 HA -0.12 0.13 0.79 -0.75 4.62 4.67 2k33A13 PHE 17 HB2 -0.15 -0.02 0.04 -0.04 3.15 2.97 2k33A13 PHE 17 HB3 -0.39 -0.03 -0.20 -0.04 3.06 2.39 2k33A13 PHE 17 HD2 -0.42 0.09 -0.12 -0.04 7.28 6.80 2k33A13 PHE 17 HE2 -0.03 0.15 -0.19 -0.04 7.38 7.26 2k33A13 PHE 17 HZ 0.13 -0.09 -0.28 -0.04 7.32 7.03 2k33A13 LYS 18 H 0.01 0.13 0.12 -0.55 8.42 8.13 2k33A13 LYS 18 HA -0.41 0.22 0.92 -0.75 4.32 4.29 2k33A13 LYS 18 HB2 -0.05 -0.03 0.04 -0.04 1.87 1.79 2k33A13 LYS 18 HB3 -0.08 0.06 -0.01 -0.04 1.79 1.72 2k33A13 LYS 18 HG2 -0.15 0.04 -0.21 -0.04 1.46 1.10 2k33A13 LYS 18 HG3 -0.07 0.00 -0.04 -0.04 1.46 1.31 2k33A13 LYS 18 HD2 -0.08 0.02 0.04 -0.04 1.69 1.62 2k33A13 LYS 18 HD3 -0.14 0.03 0.06 -0.04 1.68 1.59 2k33A13 LYS 18 HE2 -0.07 0.00 -0.01 -0.04 2.99 2.87 2k33A13 LYS 18 HE3 -0.05 -0.00 -0.01 -0.04 2.99 2.89 2k33A13 ALA 19 H -0.15 0.13 0.13 -0.55 8.40 7.97 2k33A13 ALA 19 HA 0.09 0.46 0.64 -0.75 4.34 4.79 2k33A13 ALA 19 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 2k33A13 GLY 20 H 0.11 0.54 0.19 -0.55 8.43 8.73 2k33A13 GLY 20 HA2 0.06 0.10 0.38 -0.51 4.01 4.05 2k33A13 GLY 20 HA3 0.04 0.05 0.63 -0.51 4.01 4.22 2k33A13 ASP 21 H 0.08 0.16 -0.27 -0.55 8.40 7.82 2k33A13 ASP 21 HA 0.03 0.17 0.68 -0.75 4.63 4.75 2k33A13 ASP 21 HB2 0.03 -0.08 -0.11 -0.04 2.71 2.50 2k33A13 ASP 21 HB3 0.04 0.09 0.03 -0.04 2.70 2.82 2k33A13 LYS 22 H 0.03 0.11 0.19 -0.55 8.42 8.20 2k33A13 LYS 22 HA 0.05 0.28 1.00 -0.75 4.32 4.89 2k33A13 LYS 22 HB2 0.03 -0.04 0.13 -0.04 1.87 1.95 2k33A13 LYS 22 HB3 0.03 0.01 -0.03 -0.04 1.79 1.76 2k33A13 LYS 22 HG2 0.04 0.07 -0.03 -0.04 1.46 1.50 2k33A13 LYS 22 HG3 0.03 -0.01 -0.03 -0.04 1.46 1.41 2k33A13 LYS 22 HD2 0.03 0.04 0.02 -0.04 1.69 1.74 2k33A13 LYS 22 HD3 0.03 0.00 -0.02 -0.04 1.68 1.65 2k33A13 LYS 22 HE2 0.02 0.00 -0.01 -0.04 2.99 2.96 2k33A13 LYS 22 HE3 0.02 -0.02 -0.01 -0.04 2.99 2.94 2k33A13 VAL 23 H 0.05 0.45 0.37 -0.55 8.24 8.56 2k33A13 VAL 23 HA 0.03 0.19 0.91 -0.75 4.13 4.51 2k33A13 VAL 23 HB 0.02 -0.02 0.04 -0.04 2.12 2.12 2k33A13 VAL 23 HG13 0.06 0.02 -0.26 -0.04 0.97 0.74 2k33A13 VAL 23 HG23 0.03 -0.04 -0.06 -0.04 0.95 0.85 2k33A13 LYS 24 H 0.02 0.18 0.18 -0.55 8.42 8.24 2k33A13 LYS 24 HA 0.03 0.23 0.95 -0.75 4.32 4.78 2k33A13 LYS 24 HB2 0.02 0.09 0.03 -0.04 1.87 1.97 2k33A13 LYS 24 HB3 0.02 0.02 0.01 -0.04 1.79 1.80 2k33A13 LYS 24 HG2 0.01 0.05 -0.05 -0.04 1.46 1.43 2k33A13 LYS 24 HG3 0.01 -0.29 -0.03 -0.04 1.46 1.10 2k33A13 LYS 24 HD2 0.01 0.02 -0.32 -0.04 1.69 1.36 2k33A13 LYS 24 HD3 0.01 0.09 -0.92 -0.04 1.68 0.82 2k33A13 LYS 24 HE2 0.02 0.01 -0.06 -0.04 2.99 2.92 2k33A13 LYS 24 HE3 0.01 -0.03 -0.06 -0.04 2.99 2.87 2k33A13 LYS 25 H 0.04 0.25 -0.01 -0.55 8.42 8.14 2k33A13 LYS 25 HA -0.01 -0.11 0.12 -0.75 4.32 3.57 2k33A13 LYS 25 HB2 0.03 0.12 -0.06 -0.04 1.87 1.92 2k33A13 LYS 25 HB3 0.07 -0.10 -0.26 -0.04 1.79 1.46 2k33A13 LYS 25 HG2 0.06 0.12 -0.01 -0.04 1.46 1.58 2k33A13 LYS 25 HG3 0.03 -0.11 0.08 -0.04 1.46 1.42 2k33A13 LYS 25 HD2 0.03 -0.02 0.03 -0.04 1.69 1.69 2k33A13 LYS 25 HD3 0.03 0.00 0.03 -0.04 1.68 1.70 2k33A13 LYS 25 HE2 0.06 0.02 0.03 -0.04 2.99 3.05 2k33A13 LYS 25 HE3 0.09 0.06 0.05 -0.04 2.99 3.14 2k33A13 GLY 26 H -0.02 0.07 0.40 -0.55 8.43 8.33 2k33A13 GLY 26 HA2 -0.01 0.04 0.36 -0.51 4.01 3.88 2k33A13 GLY 26 HA3 -0.00 0.18 0.85 -0.51 4.01 4.53 2k33A13 GLN 27 H 0.00 0.52 0.04 -0.55 8.47 8.48 2k33A13 GLN 27 HA 0.00 0.06 0.40 -0.75 4.36 4.07 2k33A13 GLN 27 HB2 0.01 -0.00 0.28 -0.04 2.15 2.39 2k33A13 GLN 27 HB3 0.01 0.13 0.04 -0.04 2.02 2.15 2k33A13 GLN 27 HG2 0.01 0.02 0.06 -0.04 2.40 2.44 2k33A13 GLN 27 HG3 0.01 -0.06 0.09 -0.04 2.39 2.39 2k33A13 GLN 27 HE21 0.01 -0.05 0.10 -0.04 6.97 6.99 2k33A13 GLN 27 HE22 0.00 0.05 0.09 -0.04 7.69 7.79 2k33A13 THR 28 H 0.00 0.10 0.20 -0.55 8.28 8.03 2k33A13 THR 28 HA 0.01 0.24 0.73 -0.75 4.39 4.62 2k33A13 THR 28 HB -0.01 -0.01 0.10 -0.04 4.32 4.37 2k33A13 THR 28 HG23 0.01 0.02 -0.05 -0.04 1.22 1.16 2k33A13 LEU 29 H 0.01 0.55 0.35 -0.55 8.37 8.74 2k33A13 LEU 29 HA -0.08 0.32 0.63 -0.75 4.35 4.46 2k33A13 LEU 29 HB2 0.06 -0.01 -0.14 -0.04 1.64 1.52 2k33A13 LEU 29 HB3 -0.27 -0.02 -0.13 -0.04 1.64 1.18 2k33A13 LEU 29 HG 0.00 0.09 -0.30 -0.04 1.64 1.39 2k33A13 LEU 29 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.65 2k33A13 LEU 29 HD23 0.01 0.06 -0.31 -0.04 0.89 0.61 2k33A13 PHE 30 H 0.12 0.35 0.23 -0.55 8.34 8.48 2k33A13 PHE 30 HA 0.04 0.24 1.07 -0.75 4.62 5.22 2k33A13 PHE 30 HB2 -0.07 -0.00 -0.03 -0.04 3.15 3.02 2k33A13 PHE 30 HB3 -0.03 -0.03 0.10 -0.04 3.06 3.06 2k33A13 PHE 30 HD2 -0.09 -0.01 -0.16 -0.04 7.28 6.99 2k33A13 PHE 30 HE2 -0.27 0.01 -0.18 -0.04 7.38 6.91 2k33A13 PHE 30 HZ -1.07 0.03 -0.22 -0.04 7.32 6.02 2k33A13 ILE 31 H 0.19 0.33 0.34 -0.55 8.25 8.56 2k33A13 ILE 31 HA 0.07 0.07 0.87 -0.75 4.18 4.43 2k33A13 ILE 31 HB 0.04 -0.17 0.11 -0.04 1.89 1.83 2k33A13 ILE 31 HG12 0.03 0.05 0.03 -0.04 1.49 1.56 2k33A13 ILE 31 HG13 0.03 -0.06 -0.79 -0.04 1.21 0.36 2k33A13 ILE 31 HG23 0.02 0.01 -0.21 -0.04 0.93 0.71 2k33A13 ILE 31 HD13 -0.00 -0.00 -0.16 -0.04 0.88 0.68 2k33A13 ILE 32 H 0.05 0.55 0.22 -0.55 8.25 8.52 2k33A13 ILE 32 HA 0.05 0.32 0.95 -0.75 4.18 4.75 2k33A13 ILE 32 HB 0.01 0.09 0.01 -0.04 1.89 1.96 2k33A13 ILE 32 HG12 -0.01 -0.03 -0.33 -0.04 1.49 1.08 2k33A13 ILE 32 HG13 0.04 0.08 -0.41 -0.04 1.21 0.88 2k33A13 ILE 32 HG23 0.00 -0.02 -0.26 -0.04 0.93 0.60 2k33A13 ILE 32 HD13 -0.04 0.02 -0.12 -0.04 0.88 0.69 2k33A13 GLU 33 H 0.07 0.64 0.31 -0.55 8.60 9.08 2k33A13 GLU 33 HA 0.12 -0.03 1.08 -0.75 4.29 4.71 2k33A13 GLU 33 HB2 0.28 0.36 0.13 -0.04 2.09 2.83 2k33A13 GLU 33 HB3 0.19 -0.06 0.04 -0.04 1.99 2.11 2k33A13 GLU 33 HG2 0.13 0.01 0.00 -0.04 2.34 2.45 2k33A13 GLU 33 HG3 0.11 -0.06 0.20 -0.04 2.34 2.55 2k33A13 GLN 34 H 0.06 -0.09 0.10 -0.55 8.47 7.99 2k33A13 GLN 34 HA 0.07 0.20 0.85 -0.75 4.36 4.73 2k33A13 GLN 34 HB2 0.03 0.20 0.09 -0.04 2.15 2.44 2k33A13 GLN 34 HB3 0.03 -0.05 -0.39 -0.04 2.02 1.56 2k33A13 GLN 34 HG2 0.02 -0.02 -0.45 -0.04 2.40 1.91 2k33A13 GLN 34 HG3 0.01 -0.01 -0.21 -0.04 2.39 2.14 2k33A13 GLN 34 HE21 0.01 0.02 -0.50 -0.04 6.97 6.46 2k33A13 GLN 34 HE22 0.03 0.23 -0.19 -0.04 7.69 7.72 2k33A13 ASP 35 H 0.03 -0.16 -0.01 -0.55 8.40 7.71 2k33A13 ASP 35 HA 0.00 -0.20 0.40 -0.75 4.63 4.07 2k33A13 ASP 35 HB2 0.05 -0.07 -0.11 -0.04 2.71 2.54 2k33A13 ASP 35 HB3 0.06 0.30 0.15 -0.04 2.70 3.16 2k33A13 GLN 36 H -0.01 -0.01 0.09 -0.55 8.47 7.99 2k33A13 GLN 36 HA 0.01 0.32 0.71 -0.75 4.36 4.65 2k33A13 GLN 36 HB2 -0.00 0.04 0.14 -0.04 2.15 2.29 2k33A13 GLN 36 HB3 0.01 0.08 -0.31 -0.04 2.02 1.77 2k33A13 GLN 36 HG2 -0.01 -0.12 -0.14 -0.04 2.40 2.09 2k33A13 GLN 36 HG3 -0.02 0.03 -0.10 -0.04 2.39 2.26 2k33A13 GLN 36 HE21 -0.01 0.02 -0.05 -0.04 6.97 6.88 2k33A13 GLN 36 HE22 -0.01 0.01 -0.04 -0.04 7.69 7.60 2k33A13 ALA 37 H -0.05 0.03 0.10 -0.55 8.40 7.94 2k33A13 ALA 37 HA -0.09 0.23 0.72 -0.75 4.34 4.45 2k33A13 ALA 37 HB3 -0.17 -0.01 0.13 -0.04 1.41 1.33 2k33A13 SER 38 H -0.05 0.19 -0.44 -0.55 8.46 7.61 2k33A13 SER 38 HA -0.07 0.10 0.36 -0.75 4.49 4.13 2k33A13 SER 38 HB2 -0.66 -0.05 -0.43 -0.04 3.95 2.77 2k33A13 SER 38 HB3 0.11 -0.22 -0.09 -0.04 3.93 3.69 2k33A13 LYS 39 H 0.03 0.21 0.12 -0.55 8.42 8.22 2k33A13 LYS 39 HA 0.05 0.20 0.55 -0.75 4.32 4.36 2k33A13 LYS 39 HB2 0.04 0.01 0.04 -0.04 1.87 1.91 2k33A13 LYS 39 HB3 0.03 0.06 0.13 -0.04 1.79 1.96 2k33A13 LYS 39 HG2 0.01 -0.02 0.05 -0.04 1.46 1.46 2k33A13 LYS 39 HG3 0.01 0.04 0.02 -0.04 1.46 1.50 2k33A13 LYS 39 HD2 0.02 0.08 -0.05 -0.04 1.69 1.70 2k33A13 LYS 39 HD3 0.01 -0.12 -0.25 -0.04 1.68 1.27 2k33A13 LYS 39 HE2 0.01 0.02 -0.01 -0.04 2.99 2.96 2k33A13 LYS 39 HE3 0.00 0.03 -0.05 -0.04 2.99 2.94 2k33A13 ASP 40 H 0.20 -0.03 -0.38 -0.55 8.40 7.64 2k33A13 ASP 40 HA 0.07 0.27 0.80 -0.75 4.63 5.01 2k33A13 ASP 40 HB2 0.11 -0.04 -0.04 -0.04 2.71 2.69 2k33A13 ASP 40 HB3 0.21 -0.00 0.00 -0.04 2.70 2.86 2k33A13 PHE 41 H 0.27 0.28 -0.47 -0.55 8.34 7.86 2k33A13 PHE 41 HA -0.01 0.18 0.90 -0.75 4.62 4.94 2k33A13 PHE 41 HB2 -0.02 -0.02 -0.02 -0.04 3.15 3.04 2k33A13 PHE 41 HB3 -0.02 -0.10 -0.13 -0.04 3.06 2.77 2k33A13 PHE 41 HD2 -0.02 -0.20 -0.33 -0.04 7.28 6.69 2k33A13 PHE 41 HE2 -0.02 0.02 -0.08 -0.04 7.38 7.26 2k33A13 PHE 41 HZ -0.01 0.03 -0.05 -0.04 7.32 7.24 2k33A13 ASN 42 H -0.02 0.26 0.09 -0.55 8.53 8.32 2k33A13 ASN 42 HA 0.06 0.04 0.40 -0.75 4.76 4.50 2k33A13 ASN 42 HB2 0.04 0.07 0.12 -0.04 2.88 3.08 2k33A13 ASN 42 HB3 0.05 0.14 -0.47 -0.04 2.79 2.48 2k33A13 ASN 42 HD21 0.00 0.00 -0.21 -0.04 7.03 6.78 2k33A13 ASN 42 HD22 0.00 0.00 -0.21 -0.04 7.74 7.49 2k33A13 ARG 43 H 0.04 0.21 0.11 -0.55 8.46 8.27 2k33A13 ARG 43 HA 0.02 0.04 0.71 -0.75 4.34 4.36 2k33A13 ARG 43 HB2 0.07 0.04 0.15 -0.04 1.90 2.11 2k33A13 ARG 43 HB3 0.05 0.04 0.25 -0.04 1.80 2.10 2k33A13 ARG 43 HG2 0.06 -0.12 0.03 -0.04 1.67 1.59 2k33A13 ARG 43 HG3 0.09 0.04 0.00 -0.04 1.67 1.76 2k33A13 ARG 43 HD2 0.13 0.06 0.03 -0.04 3.22 3.40 2k33A13 ARG 43 HD3 0.06 -0.02 0.01 -0.04 3.22 3.24 2k33A13 SER 44 H -0.00 0.30 0.22 -0.55 8.46 8.42 2k33A13 SER 44 HA -0.01 0.13 0.52 -0.75 4.49 4.37 2k33A13 SER 44 HB2 -0.00 0.03 -0.39 -0.04 3.95 3.55 2k33A13 SER 44 HB3 -0.01 0.04 -0.07 -0.04 3.93 3.85 2k33A13 LYS 45 H -0.00 -0.01 0.19 -0.55 8.42 8.04 2k33A13 LYS 45 HA -0.01 0.22 0.67 -0.75 4.32 4.44 2k33A13 LYS 45 HB2 0.00 -0.07 0.11 -0.04 1.87 1.87 2k33A13 LYS 45 HB3 -0.01 0.07 0.12 -0.04 1.79 1.93 2k33A13 LYS 45 HG2 -0.04 0.07 0.08 -0.04 1.46 1.53 2k33A13 LYS 45 HG3 -0.03 -0.07 0.08 -0.04 1.46 1.41 2k33A13 LYS 45 HD2 -0.01 0.01 0.09 -0.04 1.69 1.74 2k33A13 LYS 45 HD3 -0.06 0.03 0.11 -0.04 1.68 1.72 2k33A13 LYS 45 HE2 -0.02 0.01 0.12 -0.04 2.99 3.06 2k33A13 LYS 45 HE3 -0.02 0.07 0.37 -0.04 2.99 3.38 2k33A13 ALA 46 H 0.00 -0.18 -0.04 -0.55 8.40 7.64 2k33A13 ALA 46 HA -0.01 0.12 0.30 -0.75 4.34 3.99 2k33A13 ALA 46 HB3 0.01 0.03 -0.04 -0.04 1.41 1.37 2k33A13 LEU 47 H 0.02 -0.12 0.08 -0.55 8.37 7.80 2k33A13 LEU 47 HA 0.06 -0.00 0.28 -0.75 4.35 3.94 2k33A13 LEU 47 HB2 -0.16 0.26 0.05 -0.04 1.64 1.76 2k33A13 LEU 47 HB3 -0.27 -0.06 0.13 -0.04 1.64 1.40 2k33A13 LEU 47 HG -0.04 -0.27 -0.34 -0.04 1.64 0.95 2k33A13 LEU 47 HD13 -0.07 0.01 -0.31 -0.04 0.93 0.52 2k33A13 LEU 47 HD23 -0.09 0.05 -0.02 -0.04 0.89 0.79 2k33A13 PHE 48 H -0.47 0.18 0.13 -0.55 8.34 7.63 2k33A13 PHE 48 HA 0.01 0.15 0.89 -0.75 4.62 4.92 2k33A13 PHE 48 HB2 0.01 -0.13 -0.00 -0.04 3.15 2.99 2k33A13 PHE 48 HB3 0.02 0.01 -0.03 -0.04 3.06 3.03 2k33A13 PHE 48 HD2 0.02 -0.06 -0.02 -0.04 7.28 7.17 2k33A13 PHE 48 HE2 0.02 0.03 0.04 -0.04 7.38 7.43 2k33A13 PHE 48 HZ 0.02 0.06 0.04 -0.04 7.32 7.40 2k33A13 SER 49 H 0.08 0.22 -0.10 -0.55 8.46 8.11 2k33A13 SER 49 HA -0.00 0.13 0.83 -0.75 4.49 4.69 2k33A13 SER 49 HB2 -0.07 0.07 -0.17 -0.04 3.95 3.74 2k33A13 SER 49 HB3 -0.01 0.05 0.05 -0.04 3.93 3.98 2k33A13 GLN 50 H 0.09 0.13 -0.01 -0.55 8.47 8.14 2k33A13 GLN 50 HA 0.05 -0.01 0.33 -0.75 4.36 3.97 2k33A13 GLN 50 HB2 0.02 -0.05 -0.16 -0.04 2.15 1.92 2k33A13 GLN 50 HB3 0.02 0.26 0.26 -0.04 2.02 2.52 2k33A13 GLN 50 HG2 0.02 0.01 0.04 -0.04 2.40 2.43 2k33A13 GLN 50 HG3 0.02 -0.04 0.04 -0.04 2.39 2.37 2k33A13 GLN 50 HE21 0.01 0.00 0.04 -0.04 6.97 6.98 2k33A13 GLN 50 HE22 0.01 -0.01 0.03 -0.04 7.69 7.67 2k33A13 SER 51 H 0.08 -0.01 -0.05 -0.55 8.46 7.94 2k33A13 SER 51 HA 0.04 -0.16 0.33 -0.75 4.49 3.94 2k33A13 SER 51 HB2 0.02 0.13 -0.41 -0.04 3.95 3.65 2k33A13 SER 51 HB3 0.01 0.08 0.14 -0.04 3.93 4.12 2k33A13 ALA 52 H 0.08 -0.09 0.02 -0.55 8.40 7.86 2k33A13 ALA 52 HA 0.04 0.34 0.69 -0.75 4.34 4.65 2k33A13 ALA 52 HB3 0.09 -0.06 0.07 -0.04 1.41 1.48 2k33A13 ILE 53 H 0.05 -0.11 0.09 -0.55 8.25 7.73 2k33A13 ILE 53 HA -0.04 0.28 0.84 -0.75 4.18 4.51 2k33A13 ILE 53 HB -0.08 0.09 0.05 -0.04 1.89 1.91 2k33A13 ILE 53 HG12 0.11 -0.02 -0.12 -0.04 1.49 1.42 2k33A13 ILE 53 HG13 0.07 -0.11 -0.12 -0.04 1.21 1.01 2k33A13 ILE 53 HG23 0.05 0.03 -0.09 -0.04 0.93 0.88 2k33A13 ILE 53 HD13 0.27 0.02 -0.14 -0.04 0.88 0.98 2k33A13 SER 54 H 0.00 -0.25 -0.03 -0.55 8.46 7.63 2k33A13 SER 54 HA -0.02 -0.11 0.36 -0.75 4.49 3.96 2k33A13 SER 54 HB2 -0.05 0.03 -0.47 -0.04 3.95 3.43 2k33A13 SER 54 HB3 -0.07 0.11 0.06 -0.04 3.93 3.99 2k33A13 GLN 55 H -0.03 0.04 0.09 -0.55 8.47 8.02 2k33A13 GLN 55 HA 0.01 0.07 0.31 -0.75 4.36 4.00 2k33A13 GLN 55 HB2 -0.01 0.18 0.04 -0.04 2.15 2.32 2k33A13 GLN 55 HB3 -0.05 -0.01 0.12 -0.04 2.02 2.03 2k33A13 GLN 55 HG2 -0.02 -0.17 0.16 -0.04 2.40 2.32 2k33A13 GLN 55 HG3 -0.02 0.08 0.07 -0.04 2.39 2.48 2k33A13 GLN 55 HE21 -0.04 0.06 0.04 -0.04 6.97 6.98 2k33A13 GLN 55 HE22 -0.05 0.00 0.04 -0.04 7.69 7.63 2k33A13 LYS 56 H -0.01 -0.05 -0.05 -0.55 8.42 7.76 2k33A13 LYS 56 HA -0.00 0.01 0.28 -0.75 4.32 3.85 2k33A13 LYS 56 HB2 -0.03 0.15 -0.04 -0.04 1.87 1.91 2k33A13 LYS 56 HB3 -0.02 -0.09 0.18 -0.04 1.79 1.81 2k33A13 LYS 56 HG2 -0.04 -0.15 -0.47 -0.04 1.46 0.75 2k33A13 LYS 56 HG3 -0.08 0.11 -0.07 -0.04 1.46 1.37 2k33A13 LYS 56 HD2 -0.03 0.04 -0.02 -0.04 1.69 1.63 2k33A13 LYS 56 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 2k33A13 LYS 56 HE2 -0.02 -0.15 -0.03 -0.04 2.99 2.75 2k33A13 LYS 56 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.92 2k33A13 GLU 57 H 0.03 0.10 0.16 -0.55 8.60 8.35 2k33A13 GLU 57 HA 0.04 0.07 0.38 -0.75 4.29 4.03 2k33A13 GLU 57 HB2 0.08 0.02 0.04 -0.04 2.09 2.19 2k33A13 GLU 57 HB3 0.05 -0.00 0.12 -0.04 1.99 2.11 2k33A13 GLU 57 HG2 0.02 0.01 0.03 -0.04 2.34 2.36 2k33A13 GLU 57 HG3 0.02 -0.03 0.10 -0.04 2.34 2.39 2k33A13 TYR 58 H 0.18 0.08 -0.41 -0.55 8.29 7.58 2k33A13 TYR 58 HA 0.00 -0.12 0.42 -0.75 4.56 4.11 2k33A13 TYR 58 HB2 -0.01 0.25 0.15 -0.04 3.06 3.42 2k33A13 TYR 58 HB3 -0.00 -0.06 -0.04 -0.04 2.98 2.84 2k33A13 TYR 58 HD2 0.00 -0.07 -0.07 -0.04 7.15 6.98 2k33A13 TYR 58 HE2 0.01 -0.03 -0.02 -0.04 6.85 6.76 2k33A13 ASP 59 H -0.10 0.03 0.20 -0.55 8.40 7.97 2k33A13 ASP 59 HA 0.00 0.29 0.86 -0.75 4.63 5.03 2k33A13 ASP 59 HB2 -0.03 -0.13 0.11 -0.04 2.71 2.62 2k33A13 ASP 59 HB3 -0.01 -0.11 0.21 -0.04 2.70 2.75 2k33A13 SER 60 H 0.00 0.18 0.16 -0.55 8.46 8.25 2k33A13 SER 60 HA 0.02 0.19 0.62 -0.75 4.49 4.57 2k33A13 SER 60 HB2 0.23 0.08 -0.06 -0.04 3.95 4.16 2k33A13 SER 60 HB3 0.12 0.04 0.04 -0.04 3.93 4.09 2k33A13 SER 61 H 0.01 0.03 -0.02 -0.55 8.46 7.93 2k33A13 SER 61 HA 0.05 0.12 0.38 -0.75 4.49 4.29 2k33A13 SER 61 HB2 0.01 -0.05 0.12 -0.04 3.95 3.99 2k33A13 SER 61 HB3 -0.01 0.06 -0.07 -0.04 3.93 3.87 2k33A13 LEU 62 H -0.09 0.04 -0.56 -0.55 8.37 7.21 2k33A13 LEU 62 HA -0.07 0.16 0.59 -0.75 4.35 4.28 2k33A13 LEU 62 HB2 -0.20 0.02 0.11 -0.04 1.64 1.53 2k33A13 LEU 62 HB3 -0.19 -0.07 -0.00 -0.04 1.64 1.34 2k33A13 LEU 62 HG -0.30 0.15 -0.24 -0.04 1.64 1.21 2k33A13 LEU 62 HD13 -0.61 -0.00 -0.05 -0.04 0.93 0.23 2k33A13 LEU 62 HD23 -0.69 -0.03 0.03 -0.04 0.89 0.15 2k33A13 ALA 63 H -0.03 0.46 -0.62 -0.55 8.40 7.66 2k33A13 ALA 63 HA -0.05 0.16 0.86 -0.75 4.34 4.55 2k33A13 ALA 63 HB3 -0.00 -0.01 -0.06 -0.04 1.41 1.29 2k33A13 THR 64 H -0.05 0.14 0.06 -0.55 8.28 7.87 2k33A13 THR 64 HA -0.03 0.13 0.62 -0.75 4.39 4.36 2k33A13 THR 64 HB -0.13 -0.13 0.16 -0.04 4.32 4.18 2k33A13 THR 64 HG23 -0.72 0.02 0.04 -0.04 1.22 0.52 2k33A13 LEU 65 H 0.03 0.35 -0.04 -0.55 8.37 8.16 2k33A13 LEU 65 HA 0.05 -0.00 0.36 -0.75 4.35 4.01 2k33A13 LEU 65 HB2 0.11 0.03 0.04 -0.04 1.64 1.78 2k33A13 LEU 65 HB3 0.07 0.04 0.03 -0.04 1.64 1.74 2k33A13 LEU 65 HG 0.05 -0.12 -0.97 -0.04 1.64 0.56 2k33A13 LEU 65 HD13 0.12 0.03 -0.06 -0.04 0.93 0.98 2k33A13 LEU 65 HD23 0.10 -0.01 -0.11 -0.04 0.89 0.83 2k33A13 ASP 66 H -0.01 0.04 0.07 -0.55 8.40 7.96 2k33A13 ASP 66 HA -0.42 0.15 0.39 -0.75 4.63 4.00 2k33A13 ASP 66 HB2 -0.05 -0.08 0.20 -0.04 2.71 2.74 2k33A13 ASP 66 HB3 -0.08 -0.04 0.07 -0.04 2.70 2.61 2k33A13 HIS 67 H -0.19 0.24 0.24 -0.55 8.41 8.16 2k33A13 HIS 67 HA 0.02 0.07 0.90 -0.75 4.63 4.87 2k33A13 HIS 67 HB2 0.02 -0.00 -0.04 -0.04 3.26 3.19 2k33A13 HIS 67 HB3 0.02 -0.00 -0.06 -0.04 3.20 3.12 2k33A13 HIS 67 HD2 0.03 0.03 -0.14 -0.04 6.97 6.85 2k33A13 HIS 67 HE1 0.02 -0.05 -0.10 -0.04 7.75 7.58 2k33A13 THR 68 H 0.10 0.77 0.29 -0.55 8.28 8.89 2k33A13 THR 68 HA 0.04 0.17 1.00 -0.75 4.39 4.84 2k33A13 THR 68 HB 0.03 0.06 0.17 -0.04 4.32 4.54 2k33A13 THR 68 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2k33A13 GLU 69 H 0.04 0.17 0.07 -0.55 8.60 8.34 2k33A13 GLU 69 HA 0.04 -0.04 0.64 -0.75 4.29 4.18 2k33A13 GLU 69 HB2 0.02 0.09 0.03 -0.04 2.09 2.19 2k33A13 GLU 69 HB3 0.03 -0.05 0.09 -0.04 1.99 2.03 2k33A13 GLU 69 HG2 0.02 -0.05 0.18 -0.04 2.34 2.45 2k33A13 GLU 69 HG3 0.01 0.06 -0.02 -0.04 2.34 2.35 2k33A13 ILE 70 H 0.06 0.34 0.33 -0.55 8.25 8.43 2k33A13 ILE 70 HA 0.01 0.11 0.62 -0.75 4.18 4.16 2k33A13 ILE 70 HB 0.15 -0.20 -0.01 -0.04 1.89 1.79 2k33A13 ILE 70 HG12 -0.03 0.01 -0.06 -0.04 1.49 1.37 2k33A13 ILE 70 HG13 0.00 0.10 -0.09 -0.04 1.21 1.17 2k33A13 ILE 70 HG23 0.00 0.00 -0.11 -0.04 0.93 0.78 2k33A13 ILE 70 HD13 0.06 -0.02 -0.10 -0.04 0.88 0.78 2k33A13 LYS 71 H -0.01 0.17 0.18 -0.55 8.42 8.20 2k33A13 LYS 71 HA 0.01 0.23 1.04 -0.75 4.32 4.84 2k33A13 LYS 71 HB2 -0.02 -0.21 -0.08 -0.04 1.87 1.53 2k33A13 LYS 71 HB3 -0.00 0.04 -0.16 -0.04 1.79 1.63 2k33A13 LYS 71 HG2 -0.03 -0.12 0.03 -0.04 1.46 1.31 2k33A13 LYS 71 HG3 -0.03 0.03 -0.07 -0.04 1.46 1.35 2k33A13 LYS 71 HD2 -0.01 -0.04 0.00 -0.04 1.69 1.60 2k33A13 LYS 71 HD3 -0.00 0.09 -0.02 -0.04 1.68 1.70 2k33A13 LYS 71 HE2 0.00 0.10 0.03 -0.04 2.99 3.08 2k33A13 LYS 71 HE3 -0.01 -0.14 0.12 -0.04 2.99 2.92 2k33A13 ALA 72 H -0.02 0.35 0.10 -0.55 8.40 8.27 2k33A13 ALA 72 HA -0.10 0.14 0.44 -0.75 4.34 4.07 2k33A13 ALA 72 HB3 -0.03 0.01 -0.07 -0.04 1.41 1.28 2k33A13 PRO 73 HA -0.26 0.14 0.42 -0.51 4.44 4.22 2k33A13 PRO 73 HB2 -1.37 0.08 -0.05 -0.04 2.28 0.90 2k33A13 PRO 73 HB3 -0.45 0.04 0.09 -0.04 2.02 1.66 2k33A13 PRO 73 HG2 -1.64 0.03 0.03 -0.04 2.03 0.41 2k33A13 PRO 73 HG3 -0.59 0.05 0.00 -0.04 2.03 1.46 2k33A13 PRO 73 HD2 -0.27 0.02 0.15 -0.04 3.68 3.54 2k33A13 PRO 73 HD3 -0.25 0.24 0.20 -0.04 3.65 3.80 2k33A13 PHE 74 H -0.50 -0.07 -0.04 -0.55 8.34 7.18 2k33A13 PHE 74 HA 0.00 0.14 0.53 -0.75 4.62 4.53 2k33A13 PHE 74 HB2 0.00 0.06 0.12 -0.04 3.15 3.29 2k33A13 PHE 74 HB3 0.00 0.07 0.06 -0.04 3.06 3.15 2k33A13 PHE 74 HD2 -0.00 0.22 -0.18 -0.04 7.28 7.27 2k33A13 PHE 74 HE2 -0.01 0.02 -0.11 -0.04 7.38 7.24 2k33A13 PHE 74 HZ -0.01 -0.03 -0.10 -0.04 7.32 7.14 2k33A13 ASP 75 H -0.02 -0.25 -0.11 -0.55 8.40 7.48 2k33A13 ASP 75 HA 0.05 -0.06 0.04 -0.75 4.63 3.90 2k33A13 ASP 75 HB2 0.05 -0.02 0.21 -0.04 2.71 2.91 2k33A13 ASP 75 HB3 0.08 -0.06 -0.44 -0.04 2.70 2.24 2k33A13 GLY 76 H 0.07 0.29 0.27 -0.55 8.43 8.51 2k33A13 GLY 76 HA2 0.07 0.06 0.38 -0.51 4.01 4.01 2k33A13 GLY 76 HA3 0.11 0.31 0.76 -0.51 4.01 4.68 2k33A13 THR 77 H 0.06 0.69 0.27 -0.55 8.28 8.75 2k33A13 THR 77 HA 0.06 0.20 0.86 -0.75 4.39 4.75 2k33A13 THR 77 HB 0.05 -0.08 0.11 -0.04 4.32 4.36 2k33A13 THR 77 HG23 0.05 0.03 -0.12 -0.04 1.22 1.14 2k33A13 ILE 78 H 0.08 0.44 0.27 -0.55 8.25 8.50 2k33A13 ILE 78 HA 0.06 0.06 0.63 -0.75 4.18 4.18 2k33A13 ILE 78 HB 0.08 -0.07 -0.01 -0.04 1.89 1.85 2k33A13 ILE 78 HG12 0.15 0.18 -0.15 -0.04 1.49 1.62 2k33A13 ILE 78 HG13 -0.00 -0.04 -0.04 -0.04 1.21 1.09 2k33A13 ILE 78 HG23 0.27 0.07 0.06 -0.04 0.93 1.29 2k33A13 ILE 78 HD13 -0.37 -0.03 -0.17 -0.04 0.88 0.27 2k33A13 GLY 79 H 0.08 0.35 0.24 -0.55 8.43 8.56 2k33A13 GLY 79 HA2 0.09 0.12 0.67 -0.51 4.01 4.38 2k33A13 GLY 79 HA3 0.08 0.01 0.46 -0.51 4.01 4.06 2k33A13 ASP 80 H 0.08 0.11 0.16 -0.55 8.40 8.20 2k33A13 ASP 80 HA 0.14 0.09 0.66 -0.75 4.63 4.77 2k33A13 ASP 80 HB2 0.04 -0.02 0.10 -0.04 2.71 2.79 2k33A13 ASP 80 HB3 0.06 0.13 -0.07 -0.04 2.70 2.78 2k33A13 ALA 81 H 0.14 0.11 0.11 -0.55 8.40 8.20 2k33A13 ALA 81 HA 0.46 0.04 0.55 -0.75 4.34 4.64 2k33A13 ALA 81 HB3 0.25 0.03 0.07 -0.04 1.41 1.72 2k33A13 LEU 82 H 0.13 0.33 0.32 -0.55 8.37 8.60 2k33A13 LEU 82 HA 0.04 0.09 0.67 -0.75 4.35 4.40 2k33A13 LEU 82 HB2 0.01 -0.08 0.08 -0.04 1.64 1.61 2k33A13 LEU 82 HB3 0.02 0.27 0.25 -0.04 1.64 2.14 2k33A13 LEU 82 HG -0.00 -0.01 -0.28 -0.04 1.64 1.32 2k33A13 LEU 82 HD13 -0.00 -0.03 -0.01 -0.04 0.93 0.85 2k33A13 LEU 82 HD23 -0.03 -0.02 -0.14 -0.04 0.89 0.66 2k33A13 VAL 83 H 0.10 0.03 0.11 -0.55 8.24 7.92 2k33A13 VAL 83 HA 0.04 0.21 0.84 -0.75 4.13 4.46 2k33A13 VAL 83 HB 0.03 -0.01 0.10 -0.04 2.12 2.21 2k33A13 VAL 83 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 2k33A13 VAL 83 HG23 0.03 -0.02 -0.05 -0.04 0.95 0.87 2k33A13 ASN 84 H 0.05 0.15 0.11 -0.55 8.53 8.30 2k33A13 ASN 84 HA 0.09 0.20 0.80 -0.75 4.76 5.09 2k33A13 ASN 84 HB2 0.04 0.04 0.00 -0.04 2.88 2.93 2k33A13 ASN 84 HB3 0.04 -0.12 0.14 -0.04 2.79 2.81 2k33A13 ASN 84 HD21 0.04 -0.10 -0.31 -0.04 7.03 6.63 2k33A13 ASN 84 HD22 0.04 0.08 -0.24 -0.04 7.74 7.57 2k33A13 ILE 85 H 0.04 0.13 0.08 -0.55 8.25 7.95 2k33A13 ILE 85 HA 0.06 0.01 0.33 -0.75 4.18 3.83 2k33A13 ILE 85 HB 0.02 0.02 -0.04 -0.04 1.89 1.85 2k33A13 ILE 85 HG12 0.03 -0.02 0.04 -0.04 1.49 1.49 2k33A13 ILE 85 HG13 0.01 0.08 -0.04 -0.04 1.21 1.22 2k33A13 ILE 85 HG23 0.02 0.00 -0.13 -0.04 0.93 0.78 2k33A13 ILE 85 HD13 0.06 -0.04 -0.35 -0.04 0.88 0.50 2k33A13 GLY 86 H 0.05 0.58 0.14 -0.55 8.43 8.65 2k33A13 GLY 86 HA2 0.07 0.05 0.34 -0.51 4.01 3.96 2k33A13 GLY 86 HA3 0.05 0.04 0.42 -0.51 4.01 4.01 2k33A13 ASP 87 H 0.06 0.07 -0.35 -0.55 8.40 7.63 2k33A13 ASP 87 HA 0.08 0.17 0.80 -0.75 4.63 4.92 2k33A13 ASP 87 HB2 0.05 0.27 0.01 -0.04 2.71 3.00 2k33A13 ASP 87 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.62 2k33A13 TYR 88 H 0.18 0.20 0.16 -0.55 8.29 8.28 2k33A13 TYR 88 HA 0.03 0.14 0.72 -0.75 4.56 4.69 2k33A13 TYR 88 HB2 0.03 -0.02 0.11 -0.04 3.06 3.14 2k33A13 TYR 88 HB3 0.02 -0.04 0.22 -0.04 2.98 3.13 2k33A13 TYR 88 HD2 0.01 -0.05 -0.05 -0.04 7.15 7.02 2k33A13 TYR 88 HE2 0.01 -0.04 -0.09 -0.04 6.85 6.69 2k33A13 VAL 89 H -0.22 0.35 0.43 -0.55 8.24 8.25 2k33A13 VAL 89 HA -0.19 0.13 0.71 -0.75 4.13 4.03 2k33A13 VAL 89 HB -0.15 0.06 -0.01 -0.04 2.12 1.98 2k33A13 VAL 89 HG13 -0.08 0.02 -0.12 -0.04 0.97 0.75 2k33A13 VAL 89 HG23 -0.13 -0.04 -0.09 -0.04 0.95 0.65 2k33A13 SER 90 H -0.17 0.19 0.06 -0.55 8.46 7.99 2k33A13 SER 90 HA -0.25 0.15 0.94 -0.75 4.49 4.58 2k33A13 SER 90 HB2 -0.08 0.04 0.05 -0.04 3.95 3.92 2k33A13 SER 90 HB3 -0.05 -0.05 0.12 -0.04 3.93 3.91 2k33A13 ALA 91 H -0.13 0.22 -0.19 -0.55 8.40 7.75 2k33A13 ALA 91 HA -0.07 0.17 -0.10 -0.75 4.34 3.58 2k33A13 ALA 91 HB3 -0.04 0.03 -0.10 -0.04 1.41 1.26 2k33A13 SER 92 H -0.05 0.17 0.07 -0.55 8.46 8.11 2k33A13 SER 92 HA -0.07 0.04 0.32 -0.75 4.49 4.02 2k33A13 SER 92 HB2 -0.04 -0.01 0.09 -0.04 3.95 3.94 2k33A13 SER 92 HB3 -0.03 -0.01 0.08 -0.04 3.93 3.93 2k33A13 THR 93 H -0.05 0.06 -0.47 -0.55 8.28 7.27 2k33A13 THR 93 HA -0.03 -0.00 0.32 -0.75 4.39 3.93 2k33A13 THR 93 HB -0.04 0.09 0.04 -0.04 4.32 4.37 2k33A13 THR 93 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 2k33A13 THR 94 H -0.07 0.55 -0.50 -0.55 8.28 7.70 2k33A13 THR 94 HA -0.05 0.13 0.82 -0.75 4.39 4.54 2k33A13 THR 94 HB -0.11 -0.00 0.09 -0.04 4.32 4.25 2k33A13 THR 94 HG23 -0.08 0.03 -0.18 -0.04 1.22 0.95 2k33A13 GLU 95 H -0.05 0.19 0.08 -0.55 8.60 8.27 2k33A13 GLU 95 HA -0.11 0.17 0.59 -0.75 4.29 4.19 2k33A13 GLU 95 HB2 -0.05 -0.02 -0.02 -0.04 2.09 1.97 2k33A13 GLU 95 HB3 -0.06 -0.03 -0.07 -0.04 1.99 1.78 2k33A13 GLU 95 HG2 -0.05 0.15 -0.15 -0.04 2.34 2.25 2k33A13 GLU 95 HG3 -0.03 0.01 0.04 -0.04 2.34 2.32 2k33A13 LEU 96 H -0.20 0.31 0.16 -0.55 8.37 8.09 2k33A13 LEU 96 HA -0.11 0.15 0.80 -0.75 4.35 4.44 2k33A13 LEU 96 HB2 -0.55 -0.03 -0.08 -0.04 1.64 0.94 2k33A13 LEU 96 HB3 -0.26 0.01 -0.05 -0.04 1.64 1.30 2k33A13 LEU 96 HG -0.46 0.06 0.10 -0.04 1.64 1.31 2k33A13 LEU 96 HD13 -1.50 -0.02 -0.18 -0.04 0.93 -0.81 2k33A13 LEU 96 HD23 -0.26 0.01 -0.12 -0.04 0.89 0.48 2k33A13 VAL 97 H -0.32 0.25 0.15 -0.55 8.24 7.78 2k33A13 VAL 97 HA -0.04 0.15 0.65 -0.75 4.13 4.13 2k33A13 VAL 97 HB -0.18 -0.08 -0.12 -0.04 2.12 1.70 2k33A13 VAL 97 HG13 -0.01 -0.01 -0.21 -0.04 0.97 0.70 2k33A13 VAL 97 HG23 0.21 0.03 -0.09 -0.04 0.95 1.05 2k33A13 ARG 98 H -0.01 0.18 0.17 -0.55 8.46 8.25 2k33A13 ARG 98 HA -0.03 -0.02 1.10 -0.75 4.34 4.63 2k33A13 ARG 98 HB2 0.01 0.19 -0.00 -0.04 1.90 2.06 2k33A13 ARG 98 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.71 2k33A13 ARG 98 HG2 0.02 -0.03 -0.16 -0.04 1.67 1.46 2k33A13 ARG 98 HG3 0.02 0.05 -0.10 -0.04 1.67 1.60 2k33A13 ARG 98 HD2 0.00 0.01 0.00 -0.04 3.22 3.19 2k33A13 ARG 98 HD3 0.02 -0.06 0.12 -0.04 3.22 3.26 2k33A13 VAL 99 H 0.03 0.82 0.39 -0.55 8.24 8.93 2k33A13 VAL 99 HA 0.05 0.22 1.02 -0.75 4.13 4.67 2k33A13 VAL 99 HB 0.11 -0.03 -0.00 -0.04 2.12 2.16 2k33A13 VAL 99 HG13 0.12 0.05 -0.34 -0.04 0.97 0.75 2k33A13 VAL 99 HG23 0.01 -0.05 -0.31 -0.04 0.95 0.57 2k33A13 THR 100 H 0.05 0.78 0.31 -0.55 8.28 8.88 2k33A13 THR 100 HA 0.03 0.14 0.85 -0.75 4.39 4.66 2k33A13 THR 100 HB 0.02 -0.07 0.16 -0.04 4.32 4.40 2k33A13 THR 100 HG23 0.03 0.02 -0.06 -0.04 1.22 1.17 2k33A13 ASN 101 H 0.01 0.14 0.15 -0.55 8.53 8.29 2k33A13 ASN 101 HA 0.00 0.01 0.40 -0.75 4.76 4.42 2k33A13 ASN 101 HB2 0.03 -0.06 -0.19 -0.04 2.88 2.62 2k33A13 ASN 101 HB3 0.03 0.04 0.45 -0.04 2.79 3.27 2k33A13 ASN 101 HD21 0.03 -0.02 0.05 -0.04 7.03 7.04 2k33A13 ASN 101 HD22 0.02 -0.00 -0.02 -0.04 7.74 7.69 2k33A13 LEU 102 H -0.03 0.15 0.02 -0.55 8.37 7.96 2k33A13 LEU 102 HA -0.08 0.08 0.43 -0.75 4.35 4.02 2k33A13 LEU 102 HB2 -0.05 0.16 -0.53 -0.04 1.64 1.17 2k33A13 LEU 102 HB3 -0.20 -0.07 -0.03 -0.04 1.64 1.30 2k33A13 LEU 102 HG -1.09 -0.08 -0.09 -0.04 1.64 0.34 2k33A13 LEU 102 HD13 -0.43 -0.02 -0.12 -0.04 0.93 0.32 2k33A13 LEU 102 HD23 -0.01 0.06 0.07 -0.04 0.89 0.96 2k33A13 ASN 103 H -0.09 0.17 0.13 -0.55 8.53 8.20 2k33A13 ASN 103 HA -0.06 0.18 0.94 -0.75 4.76 5.07 2k33A13 ASN 103 HB2 -0.08 0.11 0.08 -0.04 2.88 2.95 2k33A13 ASN 103 HB3 -0.05 0.07 0.08 -0.04 2.79 2.85 2k33A13 ASN 103 HD21 -0.10 0.09 -0.06 -0.04 7.03 6.92 2k33A13 ASN 103 HD22 -0.17 -0.04 -0.07 -0.04 7.74 7.41 2k33A13 PRO 104 HA 0.02 0.05 0.43 -0.51 4.44 4.43 2k33A13 PRO 104 HB2 0.18 0.03 0.05 -0.04 2.28 2.50 2k33A13 PRO 104 HB3 0.06 0.02 0.12 -0.04 2.02 2.17 2k33A13 PRO 104 HG2 0.18 0.03 -0.01 -0.04 2.03 2.18 2k33A13 PRO 104 HG3 0.07 0.03 0.06 -0.04 2.03 2.15 2k33A13 PRO 104 HD2 0.01 0.09 0.22 -0.04 3.68 3.96 2k33A13 PRO 104 HD3 0.00 0.16 0.21 -0.04 3.65 3.98 2k33A13 ILE 105 H 0.08 0.18 0.21 -0.55 8.25 8.17 2k33A13 ILE 105 HA -0.24 0.17 0.78 -0.75 4.18 4.14 2k33A13 ILE 105 HB -0.01 -0.05 0.06 -0.04 1.89 1.85 2k33A13 ILE 105 HG12 -0.03 -0.06 -0.57 -0.04 1.49 0.78 2k33A13 ILE 105 HG13 -0.04 -0.03 -0.01 -0.04 1.21 1.09 2k33A13 ILE 105 HG23 -0.09 -0.03 0.08 -0.04 0.93 0.84 2k33A13 ILE 105 HD13 -0.10 0.03 0.05 -0.04 0.88 0.82 2k33A13 TYR 106 H -0.44 0.19 0.05 -0.55 8.29 7.54 2k33A13 TYR 106 HA -0.01 0.09 0.48 -0.75 4.56 4.37 2k33A13 TYR 106 HB2 -0.01 -0.01 0.19 -0.04 3.06 3.18 2k33A13 TYR 106 HB3 -0.01 0.12 0.04 -0.04 2.98 3.09 2k33A13 TYR 106 HD2 -0.01 0.01 -0.21 -0.04 7.15 6.89 2k33A13 TYR 106 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.71 2k33A13 ALA 107 H -0.05 0.24 0.06 -0.55 8.40 8.11 2k33A13 ALA 107 HA 0.01 0.06 0.47 -0.75 4.34 4.12 2k33A13 ALA 107 HB3 -0.09 0.04 -0.08 -0.04 1.41 1.23 2k33A13 ASP 108 H -0.01 0.18 0.07 -0.55 8.40 8.09 2k33A13 ASP 108 HA -0.01 0.03 0.40 -0.75 4.63 4.30 2k33A13 ASP 108 HB2 -0.06 -0.01 -0.24 -0.04 2.71 2.35 2k33A13 ASP 108 HB3 -0.05 0.13 0.30 -0.04 2.70 3.04 2k33A13 GLY 109 H -0.02 0.75 0.20 -0.55 8.43 8.81 2k33A13 GLY 109 HA2 0.01 0.04 0.17 -0.51 4.01 3.73 2k33A13 GLY 109 HA3 0.03 0.02 0.67 -0.51 4.01 4.22 2k33A13 SER 110 H 0.04 0.06 0.12 -0.55 8.46 8.13 2k33A13 SER 110 HA -0.01 0.25 0.81 -0.75 4.49 4.78 2k33A13 SER 110 HB2 -0.06 -0.06 -0.04 -0.04 3.95 3.75 2k33A13 SER 110 HB3 -0.08 0.08 0.03 -0.04 3.93 3.91 2k33A13 HIS 111 H 0.08 -0.05 0.03 -0.55 8.41 7.92 2k33A13 HIS 111 HA 0.03 -0.08 0.38 -0.75 4.63 4.20 2k33A13 HIS 111 HB2 -0.02 0.01 -0.30 -0.04 3.26 2.92 2k33A13 HIS 111 HB3 -0.00 0.27 0.22 -0.04 3.20 3.64 2k33A13 HIS 111 HD2 0.11 0.10 -0.04 -0.04 6.97 7.10 2k33A13 HIS 111 HE1 -0.01 0.07 -0.08 -0.04 7.75 7.68 2k33A13 HIS 112 H -0.07 0.08 0.07 -0.55 8.41 7.94 2k33A13 HIS 112 HA -0.06 0.32 0.71 -0.75 4.63 4.85 2k33A13 HIS 112 HB2 -0.22 -0.07 0.09 -0.04 3.26 3.02 2k33A13 HIS 112 HB3 -0.21 0.09 0.16 -0.04 3.20 3.19 2k33A13 HIS 112 HD2 -0.08 -0.10 -0.08 -0.04 6.97 6.66 2k33A13 HIS 112 HE1 -0.01 0.03 -0.03 -0.04 7.75 7.70 2k33A13 HIS 113 H -0.38 0.11 -0.51 -0.55 8.41 7.08 2k33A13 HIS 113 HA -0.15 -0.12 0.24 -0.75 4.63 3.85 2k33A13 HIS 113 HB2 0.05 0.07 0.14 -0.04 3.26 3.49 2k33A13 HIS 113 HB3 0.08 0.04 -0.04 -0.04 3.20 3.23 2k33A13 HIS 113 HD2 0.05 0.00 -0.26 -0.04 6.97 6.72 2k33A13 HIS 113 HE1 0.06 -0.03 -0.02 -0.04 7.75 7.71 2k33A13 HIS 114 H -0.06 -0.11 -0.47 -0.55 8.41 7.22 2k33A13 HIS 114 HA -0.07 0.23 0.52 -0.75 4.63 4.55 2k33A13 HIS 114 HB2 -0.08 -0.14 0.02 -0.04 3.26 3.02 2k33A13 HIS 114 HB3 -0.00 0.03 -0.08 -0.04 3.20 3.11 2k33A13 HIS 114 HD2 -0.03 -0.01 -0.02 -0.04 6.97 6.87 2k33A13 HIS 114 HE1 -0.09 0.01 0.01 -0.04 7.75 7.64 2k33A13 HIS 115 H 0.15 -0.06 -0.13 -0.55 8.41 7.83 2k33A13 HIS 115 HA 0.05 0.31 0.78 -0.75 4.63 5.01 2k33A13 HIS 115 HB2 0.07 -0.00 -0.12 -0.04 3.26 3.17 2k33A13 HIS 115 HB3 0.09 -0.04 0.04 -0.04 3.20 3.25 2k33A13 HIS 115 HD2 0.08 -0.03 0.06 -0.04 6.97 7.03 2k33A13 HIS 115 HE1 0.02 0.01 0.01 -0.04 7.75 7.74 2k33A13 HIS 116 H 0.12 0.14 -0.50 -0.55 8.41 7.64 2k33A13 HIS 116 HA 0.00 0.19 0.22 -0.75 4.63 4.29 2k33A13 HIS 116 HB2 0.16 0.18 -0.23 -0.04 3.26 3.34 2k33A13 HIS 116 HB3 0.36 -0.12 -0.12 -0.04 3.20 3.28 2k33A13 HIS 116 HD2 0.21 -0.02 -0.01 -0.04 6.97 7.11 2k33A13 HIS 116 HE1 0.02 0.01 -0.00 -0.04 7.75 7.73