============================================================================= 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 9.839 7.367 11.106 -99.200 -91.000 PHE 30 1.000 10.555 10.207 7.842 -99.200 -91.000 PHE 41 1.000 9.118 36.295 -0.036 -99.200 -91.000 PHE 48 1.000 31.860 39.390 6.215 -99.200 -91.000 TYR 58 0.840 30.033 28.297 -0.457 -99.200 -91.000 HIS 67 0.900 12.794 24.233 8.970 -99.200 -91.000 PHE 74 1.000 -1.681 6.245 1.803 -99.200 -91.000 TYR 88 0.840 22.017 17.432 -0.582 -99.200 -91.000 TYR 106 0.840 -7.266 -3.572 18.413 -99.200 -91.000 HIS 111 0.900 11.036 -7.378 21.304 -99.200 -91.000 HIS 112 0.900 10.888 -7.324 12.330 -99.200 -91.000 HIS 113 0.900 15.924 -9.918 15.042 -99.200 -91.000 HIS 114 0.900 18.294 -4.161 11.081 -99.200 -91.000 HIS 115 0.900 22.967 -7.712 14.421 -99.200 -91.000 HIS 116 0.900 27.902 -4.681 10.861 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k33A4 ASP 1 HA 0.03 -0.05 0.17 -0.75 4.63 4.02 2k33A4 ASP 1 HB2 0.02 -0.04 0.08 -0.04 2.71 2.73 2k33A4 ASP 1 HB3 0.03 -0.01 0.15 -0.04 2.70 2.82 2k33A4 VAL 2 H 0.06 0.54 0.24 -0.55 8.24 8.53 2k33A4 VAL 2 HA 0.04 0.13 0.92 -0.75 4.13 4.46 2k33A4 VAL 2 HB 0.12 0.01 0.06 -0.04 2.12 2.27 2k33A4 VAL 2 HG13 0.06 -0.02 -0.00 -0.04 0.97 0.97 2k33A4 VAL 2 HG23 0.24 0.06 -0.22 -0.04 0.95 0.99 2k33A4 ILE 3 H -0.01 0.18 0.16 -0.55 8.25 8.03 2k33A4 ILE 3 HA -0.06 0.07 0.92 -0.75 4.18 4.35 2k33A4 ILE 3 HB -0.04 0.00 0.05 -0.04 1.89 1.86 2k33A4 ILE 3 HG12 -0.03 -0.04 -0.27 -0.04 1.49 1.10 2k33A4 ILE 3 HG13 -0.03 0.02 -0.09 -0.04 1.21 1.07 2k33A4 ILE 3 HG23 -0.09 0.00 -0.26 -0.04 0.93 0.53 2k33A4 ILE 3 HD13 -0.05 -0.00 -0.18 -0.04 0.88 0.61 2k33A4 ILE 4 H -0.13 0.64 0.39 -0.55 8.25 8.60 2k33A4 ILE 4 HA -0.12 0.12 0.86 -0.75 4.18 4.29 2k33A4 ILE 4 HB -0.20 0.02 0.23 -0.04 1.89 1.89 2k33A4 ILE 4 HG12 -0.16 0.02 -0.06 -0.04 1.49 1.24 2k33A4 ILE 4 HG13 -0.13 -0.06 -0.07 -0.04 1.21 0.91 2k33A4 ILE 4 HG23 -0.11 -0.01 -0.17 -0.04 0.93 0.60 2k33A4 ILE 4 HD13 -0.08 -0.02 -0.17 -0.04 0.88 0.57 2k33A4 LYS 5 H -0.10 0.25 0.22 -0.55 8.42 8.23 2k33A4 LYS 5 HA -0.18 0.17 0.92 -0.75 4.32 4.47 2k33A4 LYS 5 HB2 -0.08 -0.10 0.06 -0.04 1.87 1.71 2k33A4 LYS 5 HB3 -0.10 0.05 0.17 -0.04 1.79 1.87 2k33A4 LYS 5 HG2 -0.10 0.24 -0.29 -0.04 1.46 1.27 2k33A4 LYS 5 HG3 -0.12 -0.19 -0.81 -0.04 1.46 0.30 2k33A4 LYS 5 HD2 -0.06 -0.02 -0.25 -0.04 1.69 1.32 2k33A4 LYS 5 HD3 -0.06 -0.05 -0.10 -0.04 1.68 1.43 2k33A4 LYS 5 HE2 -0.06 0.08 -0.26 -0.04 2.99 2.70 2k33A4 LYS 5 HE3 -0.05 -0.12 -0.15 -0.04 2.99 2.63 2k33A4 PRO 6 HA -0.05 0.06 0.34 -0.51 4.44 4.28 2k33A4 PRO 6 HB2 -0.06 -0.23 0.09 -0.04 2.28 2.04 2k33A4 PRO 6 HB3 -0.06 -0.02 0.02 -0.04 2.02 1.91 2k33A4 PRO 6 HG2 -0.09 0.09 -0.24 -0.04 2.03 1.75 2k33A4 PRO 6 HG3 -0.11 0.02 -0.02 -0.04 2.03 1.89 2k33A4 PRO 6 HD2 -0.12 0.29 0.17 -0.04 3.68 3.99 2k33A4 PRO 6 HD3 -0.17 0.08 0.13 -0.04 3.65 3.65 2k33A4 GLN 7 H -0.03 0.06 0.09 -0.55 8.47 8.05 2k33A4 GLN 7 HA -0.03 0.24 0.88 -0.75 4.36 4.69 2k33A4 GLN 7 HB2 -0.02 0.01 0.11 -0.04 2.15 2.21 2k33A4 GLN 7 HB3 -0.02 0.08 -0.04 -0.04 2.02 2.01 2k33A4 GLN 7 HG2 -0.02 -0.08 -0.01 -0.04 2.40 2.24 2k33A4 GLN 7 HG3 -0.02 -0.00 -0.21 -0.04 2.39 2.11 2k33A4 GLN 7 HE21 -0.01 0.02 -0.06 -0.04 6.97 6.87 2k33A4 GLN 7 HE22 -0.01 0.02 -0.03 -0.04 7.69 7.63 2k33A4 VAL 8 H -0.04 0.07 0.01 -0.55 8.24 7.73 2k33A4 VAL 8 HA -0.03 0.16 0.61 -0.75 4.13 4.12 2k33A4 VAL 8 HB -0.03 -0.03 0.03 -0.04 2.12 2.05 2k33A4 VAL 8 HG13 -0.02 0.06 -0.18 -0.04 0.97 0.79 2k33A4 VAL 8 HG23 -0.03 -0.03 -0.30 -0.04 0.95 0.56 2k33A4 SER 9 H -0.04 0.18 0.06 -0.55 8.46 8.11 2k33A4 SER 9 HA -0.14 0.37 0.63 -0.75 4.49 4.60 2k33A4 SER 9 HB2 -0.09 0.07 0.06 -0.04 3.95 3.94 2k33A4 SER 9 HB3 -0.03 -0.13 -0.07 -0.04 3.93 3.66 2k33A4 GLY 10 H -0.31 0.42 0.07 -0.55 8.43 8.06 2k33A4 GLY 10 HA2 -0.18 0.04 0.52 -0.51 4.01 3.88 2k33A4 GLY 10 HA3 -0.11 0.15 0.29 -0.51 4.01 3.82 2k33A4 VAL 11 H -0.07 0.34 0.24 -0.55 8.24 8.20 2k33A4 VAL 11 HA -0.11 0.13 0.89 -0.75 4.13 4.28 2k33A4 VAL 11 HB 0.02 0.01 0.02 -0.04 2.12 2.13 2k33A4 VAL 11 HG13 0.04 0.04 -0.42 -0.04 0.97 0.59 2k33A4 VAL 11 HG23 0.11 0.06 -0.22 -0.04 0.95 0.87 2k33A4 ILE 12 H -0.03 0.51 0.21 -0.55 8.25 8.39 2k33A4 ILE 12 HA -0.00 0.24 0.66 -0.75 4.18 4.33 2k33A4 ILE 12 HB 0.02 -0.17 0.26 -0.04 1.89 1.96 2k33A4 ILE 12 HG12 -0.03 0.14 0.18 -0.04 1.49 1.74 2k33A4 ILE 12 HG13 0.01 0.08 -0.03 -0.04 1.21 1.23 2k33A4 ILE 12 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.80 2k33A4 ILE 12 HD13 -0.03 0.01 0.01 -0.04 0.88 0.83 2k33A4 VAL 13 H 0.00 0.65 0.36 -0.55 8.24 8.70 2k33A4 VAL 13 HA -0.04 0.19 0.89 -0.75 4.13 4.43 2k33A4 VAL 13 HB -0.11 -0.06 -0.09 -0.04 2.12 1.82 2k33A4 VAL 13 HG13 -0.20 0.01 -0.01 -0.04 0.97 0.74 2k33A4 VAL 13 HG23 -0.08 0.03 -0.33 -0.04 0.95 0.54 2k33A4 ASN 14 H 0.01 0.16 0.29 -0.55 8.53 8.45 2k33A4 ASN 14 HA 0.01 0.10 0.36 -0.75 4.76 4.48 2k33A4 ASN 14 HB2 -0.04 0.18 -0.37 -0.04 2.88 2.60 2k33A4 ASN 14 HB3 -0.03 -0.04 -0.20 -0.04 2.79 2.48 2k33A4 ASN 14 HD21 -0.02 0.01 0.03 -0.04 7.03 7.01 2k33A4 ASN 14 HD22 -0.02 0.15 0.14 -0.04 7.74 7.97 2k33A4 LYS 15 H -0.01 0.23 0.05 -0.55 8.42 8.13 2k33A4 LYS 15 HA -0.11 0.21 1.02 -0.75 4.32 4.69 2k33A4 LYS 15 HB2 0.03 -0.01 0.19 -0.04 1.87 2.04 2k33A4 LYS 15 HB3 0.15 0.07 0.10 -0.04 1.79 2.08 2k33A4 LYS 15 HG2 0.38 0.04 -0.02 -0.04 1.46 1.81 2k33A4 LYS 15 HG3 0.16 -0.09 -0.56 -0.04 1.46 0.93 2k33A4 LYS 15 HD2 0.19 0.02 -0.13 -0.04 1.69 1.72 2k33A4 LYS 15 HD3 0.10 -0.05 -0.04 -0.04 1.68 1.65 2k33A4 LYS 15 HE2 0.21 0.01 0.00 -0.04 2.99 3.18 2k33A4 LYS 15 HE3 0.56 -0.02 -0.03 -0.04 2.99 3.46 2k33A4 LEU 16 H -0.11 0.18 -0.25 -0.55 8.37 7.63 2k33A4 LEU 16 HA -0.06 0.12 0.60 -0.75 4.35 4.25 2k33A4 LEU 16 HB2 -0.05 0.09 -0.14 -0.04 1.64 1.50 2k33A4 LEU 16 HB3 -0.04 0.01 0.04 -0.04 1.64 1.61 2k33A4 LEU 16 HG -0.04 -0.06 -0.31 -0.04 1.64 1.19 2k33A4 LEU 16 HD13 -0.02 0.00 -0.14 -0.04 0.93 0.73 2k33A4 LEU 16 HD23 -0.03 0.01 -0.21 -0.04 0.89 0.61 2k33A4 PHE 17 H -0.06 0.40 -0.50 -0.55 8.34 7.62 2k33A4 PHE 17 HA -0.14 0.16 0.70 -0.75 4.62 4.58 2k33A4 PHE 17 HB2 -0.19 0.01 0.08 -0.04 3.15 3.02 2k33A4 PHE 17 HB3 -0.47 -0.01 -0.20 -0.04 3.06 2.34 2k33A4 PHE 17 HD2 -0.37 0.04 -0.10 -0.04 7.28 6.80 2k33A4 PHE 17 HE2 0.01 0.15 -0.15 -0.04 7.38 7.35 2k33A4 PHE 17 HZ 0.12 -0.14 -0.18 -0.04 7.32 7.08 2k33A4 LYS 18 H -0.09 0.21 0.14 -0.55 8.42 8.12 2k33A4 LYS 18 HA -0.60 0.20 0.91 -0.75 4.32 4.07 2k33A4 LYS 18 HB2 -0.11 -0.04 -0.04 -0.04 1.87 1.64 2k33A4 LYS 18 HB3 -0.17 0.02 0.00 -0.04 1.79 1.60 2k33A4 LYS 18 HG2 -0.11 0.01 -0.07 -0.04 1.46 1.24 2k33A4 LYS 18 HG3 -0.21 0.16 -0.28 -0.04 1.46 1.09 2k33A4 LYS 18 HD2 -0.09 0.05 -0.24 -0.04 1.69 1.37 2k33A4 LYS 18 HD3 -0.08 -0.06 -0.11 -0.04 1.68 1.39 2k33A4 LYS 18 HE2 -0.03 0.02 -0.02 -0.04 2.99 2.91 2k33A4 LYS 18 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.84 2k33A4 ALA 19 H -0.28 0.15 0.11 -0.55 8.40 7.82 2k33A4 ALA 19 HA 0.01 0.47 0.64 -0.75 4.34 4.71 2k33A4 ALA 19 HB3 -0.09 -0.02 0.08 -0.04 1.41 1.34 2k33A4 GLY 20 H 0.04 0.52 0.25 -0.55 8.43 8.69 2k33A4 GLY 20 HA2 0.00 0.07 0.43 -0.51 4.01 4.00 2k33A4 GLY 20 HA3 -0.01 0.07 0.87 -0.51 4.01 4.43 2k33A4 ASP 21 H 0.02 0.19 -0.03 -0.55 8.40 8.04 2k33A4 ASP 21 HA 0.01 0.17 0.83 -0.75 4.63 4.89 2k33A4 ASP 21 HB2 -0.02 -0.03 -0.04 -0.04 2.71 2.58 2k33A4 ASP 21 HB3 0.01 0.13 0.10 -0.04 2.70 2.90 2k33A4 LYS 22 H 0.02 0.11 0.18 -0.55 8.42 8.18 2k33A4 LYS 22 HA 0.04 0.30 0.91 -0.75 4.32 4.81 2k33A4 LYS 22 HB2 0.03 -0.08 0.09 -0.04 1.87 1.87 2k33A4 LYS 22 HB3 0.03 0.09 -0.04 -0.04 1.79 1.83 2k33A4 LYS 22 HG2 0.04 0.04 -0.32 -0.04 1.46 1.17 2k33A4 LYS 22 HG3 0.04 -0.08 -0.11 -0.04 1.46 1.27 2k33A4 LYS 22 HD2 0.05 -0.00 -0.10 -0.04 1.69 1.59 2k33A4 LYS 22 HD3 0.05 0.11 -0.37 -0.04 1.68 1.42 2k33A4 LYS 22 HE2 0.06 -0.14 -0.10 -0.04 2.99 2.77 2k33A4 LYS 22 HE3 0.04 -0.04 -0.04 -0.04 2.99 2.92 2k33A4 VAL 23 H 0.03 0.63 0.34 -0.55 8.24 8.68 2k33A4 VAL 23 HA 0.01 0.20 0.92 -0.75 4.13 4.51 2k33A4 VAL 23 HB -0.02 -0.10 0.14 -0.04 2.12 2.10 2k33A4 VAL 23 HG13 0.01 0.03 -0.17 -0.04 0.97 0.80 2k33A4 VAL 23 HG23 -0.05 0.00 -0.11 -0.04 0.95 0.75 2k33A4 LYS 24 H -0.00 0.20 0.16 -0.55 8.42 8.22 2k33A4 LYS 24 HA 0.03 0.16 0.86 -0.75 4.32 4.62 2k33A4 LYS 24 HB2 0.01 -0.01 -0.05 -0.04 1.87 1.78 2k33A4 LYS 24 HB3 0.02 0.03 -0.02 -0.04 1.79 1.78 2k33A4 LYS 24 HG2 0.03 0.16 -0.06 -0.04 1.46 1.54 2k33A4 LYS 24 HG3 0.02 0.02 -0.18 -0.04 1.46 1.28 2k33A4 LYS 24 HD2 0.02 0.02 -0.02 -0.04 1.69 1.66 2k33A4 LYS 24 HD3 0.02 0.01 -0.04 -0.04 1.68 1.63 2k33A4 LYS 24 HE2 0.03 -0.18 0.11 -0.04 2.99 2.90 2k33A4 LYS 24 HE3 0.03 0.04 0.06 -0.04 2.99 3.08 2k33A4 LYS 25 H 0.04 0.18 0.09 -0.55 8.42 8.17 2k33A4 LYS 25 HA 0.04 0.16 0.31 -0.75 4.32 4.08 2k33A4 LYS 25 HB2 0.04 -0.03 0.22 -0.04 1.87 2.06 2k33A4 LYS 25 HB3 0.04 0.09 0.09 -0.04 1.79 1.97 2k33A4 LYS 25 HG2 0.12 0.26 0.12 -0.04 1.46 1.91 2k33A4 LYS 25 HG3 0.10 -0.32 0.12 -0.04 1.46 1.32 2k33A4 LYS 25 HD2 0.05 -0.03 0.08 -0.04 1.69 1.75 2k33A4 LYS 25 HD3 0.05 0.03 0.06 -0.04 1.68 1.78 2k33A4 LYS 25 HE2 0.05 0.04 0.05 -0.04 2.99 3.09 2k33A4 LYS 25 HE3 0.11 -0.00 0.08 -0.04 2.99 3.14 2k33A4 GLY 26 H 0.00 0.50 0.22 -0.55 8.43 8.60 2k33A4 GLY 26 HA2 0.00 0.06 0.24 -0.51 4.01 3.80 2k33A4 GLY 26 HA3 0.01 0.16 0.78 -0.51 4.01 4.45 2k33A4 GLN 27 H -0.00 0.29 -0.10 -0.55 8.47 8.12 2k33A4 GLN 27 HA 0.00 0.11 0.60 -0.75 4.36 4.31 2k33A4 GLN 27 HB2 0.00 -0.12 0.02 -0.04 2.15 2.01 2k33A4 GLN 27 HB3 -0.00 0.03 0.07 -0.04 2.02 2.07 2k33A4 GLN 27 HG2 -0.00 0.01 0.07 -0.04 2.40 2.44 2k33A4 GLN 27 HG3 0.00 -0.03 -0.04 -0.04 2.39 2.29 2k33A4 GLN 27 HE21 0.01 -0.07 -0.07 -0.04 6.97 6.80 2k33A4 GLN 27 HE22 0.01 0.11 0.03 -0.04 7.69 7.79 2k33A4 THR 28 H -0.00 0.12 0.15 -0.55 8.28 8.00 2k33A4 THR 28 HA -0.00 0.07 0.20 -0.75 4.39 3.90 2k33A4 THR 28 HB -0.01 0.03 -0.01 -0.04 4.32 4.29 2k33A4 THR 28 HG23 0.00 -0.03 -0.15 -0.04 1.22 1.01 2k33A4 LEU 29 H -0.01 0.36 0.27 -0.55 8.37 8.44 2k33A4 LEU 29 HA -0.14 0.32 0.55 -0.75 4.35 4.33 2k33A4 LEU 29 HB2 0.04 0.03 -0.01 -0.04 1.64 1.66 2k33A4 LEU 29 HB3 -0.45 -0.07 -0.08 -0.04 1.64 0.99 2k33A4 LEU 29 HG -0.03 0.16 -0.51 -0.04 1.64 1.22 2k33A4 LEU 29 HD13 -0.01 -0.02 -0.11 -0.04 0.93 0.74 2k33A4 LEU 29 HD23 0.00 0.01 -0.05 -0.04 0.89 0.82 2k33A4 PHE 30 H 0.08 0.37 0.32 -0.55 8.34 8.56 2k33A4 PHE 30 HA -0.01 0.23 0.98 -0.75 4.62 5.06 2k33A4 PHE 30 HB2 -0.10 -0.00 0.00 -0.04 3.15 3.01 2k33A4 PHE 30 HB3 -0.07 -0.00 0.14 -0.04 3.06 3.09 2k33A4 PHE 30 HD2 -0.14 0.02 -0.09 -0.04 7.28 7.03 2k33A4 PHE 30 HE2 -0.35 0.02 -0.12 -0.04 7.38 6.89 2k33A4 PHE 30 HZ -1.40 0.02 -0.21 -0.04 7.32 5.70 2k33A4 ILE 31 H 0.14 0.39 0.35 -0.55 8.25 8.59 2k33A4 ILE 31 HA 0.05 0.28 0.97 -0.75 4.18 4.72 2k33A4 ILE 31 HB -0.02 -0.19 0.06 -0.04 1.89 1.70 2k33A4 ILE 31 HG12 -0.02 0.04 -0.20 -0.04 1.49 1.28 2k33A4 ILE 31 HG13 0.02 0.22 -0.44 -0.04 1.21 0.96 2k33A4 ILE 31 HG23 -0.05 0.03 -0.15 -0.04 0.93 0.72 2k33A4 ILE 31 HD13 -0.01 -0.04 -0.43 -0.04 0.88 0.35 2k33A4 ILE 32 H 0.04 0.43 0.28 -0.55 8.25 8.45 2k33A4 ILE 32 HA -0.01 0.31 0.80 -0.75 4.18 4.53 2k33A4 ILE 32 HB -0.02 -0.04 -0.05 -0.04 1.89 1.74 2k33A4 ILE 32 HG12 -0.07 0.00 -0.24 -0.04 1.49 1.14 2k33A4 ILE 32 HG13 -0.01 0.11 -0.50 -0.04 1.21 0.76 2k33A4 ILE 32 HG23 -0.07 -0.02 -0.35 -0.04 0.93 0.45 2k33A4 ILE 32 HD13 -0.07 0.01 -0.15 -0.04 0.88 0.63 2k33A4 GLU 33 H 0.01 0.69 0.25 -0.55 8.60 9.01 2k33A4 GLU 33 HA 0.14 0.08 0.86 -0.75 4.29 4.61 2k33A4 GLU 33 HB2 0.14 -0.03 -0.07 -0.04 2.09 2.10 2k33A4 GLU 33 HB3 0.04 0.03 0.12 -0.04 1.99 2.14 2k33A4 GLU 33 HG2 0.08 0.15 -0.35 -0.04 2.34 2.18 2k33A4 GLU 33 HG3 0.10 -0.01 -0.09 -0.04 2.34 2.30 2k33A4 GLN 34 H 0.03 0.75 0.34 -0.55 8.47 9.04 2k33A4 GLN 34 HA 0.01 0.18 0.72 -0.75 4.36 4.52 2k33A4 GLN 34 HB2 -0.01 0.00 0.14 -0.04 2.15 2.24 2k33A4 GLN 34 HB3 -0.03 -0.04 -0.46 -0.04 2.02 1.45 2k33A4 GLN 34 HG2 -0.01 -0.06 -0.39 -0.04 2.40 1.89 2k33A4 GLN 34 HG3 -0.02 -0.06 -0.22 -0.04 2.39 2.05 2k33A4 GLN 34 HE21 0.00 -0.13 -0.45 -0.04 6.97 6.35 2k33A4 GLN 34 HE22 -0.02 -0.10 -0.34 -0.04 7.69 7.19 2k33A4 ASP 35 H 0.00 0.19 0.05 -0.55 8.40 8.10 2k33A4 ASP 35 HA -0.01 0.02 0.91 -0.75 4.63 4.80 2k33A4 ASP 35 HB2 0.01 0.52 -0.06 -0.04 2.71 3.14 2k33A4 ASP 35 HB3 0.01 -0.08 0.08 -0.04 2.70 2.67 2k33A4 GLN 36 H -0.03 0.08 0.08 -0.55 8.47 8.06 2k33A4 GLN 36 HA -0.03 0.17 0.54 -0.75 4.36 4.28 2k33A4 GLN 36 HB2 -0.04 0.04 0.13 -0.04 2.15 2.24 2k33A4 GLN 36 HB3 -0.02 0.02 -0.28 -0.04 2.02 1.69 2k33A4 GLN 36 HG2 -0.03 -0.04 -0.21 -0.04 2.40 2.08 2k33A4 GLN 36 HG3 -0.05 0.05 -0.19 -0.04 2.39 2.16 2k33A4 GLN 36 HE21 -0.03 0.01 -0.19 -0.04 6.97 6.72 2k33A4 GLN 36 HE22 -0.02 0.00 -0.16 -0.04 7.69 7.47 2k33A4 ALA 37 H -0.04 -0.02 0.14 -0.55 8.40 7.93 2k33A4 ALA 37 HA -0.13 0.15 0.51 -0.75 4.34 4.13 2k33A4 ALA 37 HB3 -0.02 -0.01 0.16 -0.04 1.41 1.50 2k33A4 SER 38 H -0.06 0.17 0.12 -0.55 8.46 8.14 2k33A4 SER 38 HA -0.13 0.18 0.30 -0.75 4.49 4.09 2k33A4 SER 38 HB2 -0.72 0.05 -0.46 -0.04 3.95 2.77 2k33A4 SER 38 HB3 -0.03 -0.31 -0.03 -0.04 3.93 3.52 2k33A4 LYS 39 H -0.02 0.24 0.12 -0.55 8.42 8.21 2k33A4 LYS 39 HA 0.02 0.21 0.78 -0.75 4.32 4.57 2k33A4 LYS 39 HB2 0.00 0.00 0.09 -0.04 1.87 1.92 2k33A4 LYS 39 HB3 0.02 0.06 0.13 -0.04 1.79 1.96 2k33A4 LYS 39 HG2 0.00 0.04 0.01 -0.04 1.46 1.46 2k33A4 LYS 39 HG3 0.01 0.04 0.03 -0.04 1.46 1.49 2k33A4 LYS 39 HD2 -0.01 0.06 -0.11 -0.04 1.69 1.59 2k33A4 LYS 39 HD3 -0.01 -0.09 -0.60 -0.04 1.68 0.94 2k33A4 LYS 39 HE2 -0.04 -0.10 -0.10 -0.04 2.99 2.71 2k33A4 LYS 39 HE3 -0.02 0.03 -0.01 -0.04 2.99 2.96 2k33A4 ASP 40 H 0.10 -0.06 -0.20 -0.55 8.40 7.69 2k33A4 ASP 40 HA 0.07 0.25 0.57 -0.75 4.63 4.76 2k33A4 ASP 40 HB2 0.08 0.05 0.17 -0.04 2.71 2.96 2k33A4 ASP 40 HB3 0.05 0.10 -0.02 -0.04 2.70 2.79 2k33A4 PHE 41 H 0.21 0.01 -0.20 -0.55 8.34 7.81 2k33A4 PHE 41 HA -0.01 0.25 0.79 -0.75 4.62 4.90 2k33A4 PHE 41 HB2 -0.01 -0.12 0.01 -0.04 3.15 2.99 2k33A4 PHE 41 HB3 -0.01 -0.00 0.02 -0.04 3.06 3.03 2k33A4 PHE 41 HD2 -0.01 -0.06 -0.18 -0.04 7.28 6.99 2k33A4 PHE 41 HE2 -0.01 0.01 -0.03 -0.04 7.38 7.32 2k33A4 PHE 41 HZ -0.01 0.02 -0.01 -0.04 7.32 7.28 2k33A4 ASN 42 H 0.18 0.01 0.08 -0.55 8.53 8.25 2k33A4 ASN 42 HA 0.04 0.08 0.45 -0.75 4.76 4.57 2k33A4 ASN 42 HB2 0.03 -0.05 0.13 -0.04 2.88 2.96 2k33A4 ASN 42 HB3 0.07 -0.01 0.17 -0.04 2.79 2.98 2k33A4 ASN 42 HD21 0.02 0.00 -0.10 -0.04 7.03 6.92 2k33A4 ASN 42 HD22 0.02 0.00 -0.09 -0.04 7.74 7.63 2k33A4 ARG 43 H 0.01 0.12 0.19 -0.55 8.46 8.22 2k33A4 ARG 43 HA 0.01 0.21 0.72 -0.75 4.34 4.52 2k33A4 ARG 43 HB2 -0.01 -0.02 0.10 -0.04 1.90 1.94 2k33A4 ARG 43 HB3 -0.00 0.11 0.05 -0.04 1.80 1.91 2k33A4 ARG 43 HG2 -0.00 0.02 0.07 -0.04 1.67 1.71 2k33A4 ARG 43 HG3 -0.01 0.00 0.02 -0.04 1.67 1.63 2k33A4 ARG 43 HD2 -0.01 -0.01 0.02 -0.04 3.22 3.19 2k33A4 ARG 43 HD3 -0.00 0.03 0.09 -0.04 3.22 3.30 2k33A4 SER 44 H 0.02 -0.12 -0.14 -0.55 8.46 7.67 2k33A4 SER 44 HA 0.02 -0.03 0.34 -0.75 4.49 4.07 2k33A4 SER 44 HB2 0.01 0.01 -0.04 -0.04 3.95 3.89 2k33A4 SER 44 HB3 0.02 0.31 -0.27 -0.04 3.93 3.94 2k33A4 LYS 45 H 0.02 0.12 0.10 -0.55 8.42 8.11 2k33A4 LYS 45 HA 0.02 0.21 0.69 -0.75 4.32 4.49 2k33A4 LYS 45 HB2 0.03 0.04 -0.05 -0.04 1.87 1.85 2k33A4 LYS 45 HB3 0.02 0.05 0.11 -0.04 1.79 1.93 2k33A4 LYS 45 HG2 0.02 0.05 -0.02 -0.04 1.46 1.46 2k33A4 LYS 45 HG3 0.02 -0.10 -0.14 -0.04 1.46 1.20 2k33A4 LYS 45 HD2 0.02 -0.01 0.01 -0.04 1.69 1.66 2k33A4 LYS 45 HD3 0.01 0.07 -0.03 -0.04 1.68 1.69 2k33A4 LYS 45 HE2 0.01 0.07 -0.05 -0.04 2.99 2.98 2k33A4 LYS 45 HE3 0.01 -0.11 -0.02 -0.04 2.99 2.84 2k33A4 ALA 46 H 0.04 -0.07 -0.21 -0.55 8.40 7.61 2k33A4 ALA 46 HA 0.07 -0.01 0.30 -0.75 4.34 3.95 2k33A4 ALA 46 HB3 0.09 0.02 -0.08 -0.04 1.41 1.39 2k33A4 LEU 47 H 0.12 0.19 0.06 -0.55 8.37 8.19 2k33A4 LEU 47 HA 0.11 0.16 0.91 -0.75 4.35 4.78 2k33A4 LEU 47 HB2 0.04 0.11 0.05 -0.04 1.64 1.80 2k33A4 LEU 47 HB3 0.02 -0.03 0.02 -0.04 1.64 1.61 2k33A4 LEU 47 HG 0.04 -0.18 -0.18 -0.04 1.64 1.27 2k33A4 LEU 47 HD13 -0.01 0.02 -0.05 -0.04 0.93 0.85 2k33A4 LEU 47 HD23 0.03 0.04 -0.28 -0.04 0.89 0.64 2k33A4 PHE 48 H -0.05 0.17 0.02 -0.55 8.34 7.93 2k33A4 PHE 48 HA 0.04 0.18 0.37 -0.75 4.62 4.46 2k33A4 PHE 48 HB2 0.02 -0.03 0.10 -0.04 3.15 3.21 2k33A4 PHE 48 HB3 0.02 0.16 -0.29 -0.04 3.06 2.91 2k33A4 PHE 48 HD2 0.01 -0.06 -0.20 -0.04 7.28 6.99 2k33A4 PHE 48 HE2 0.01 0.05 -0.06 -0.04 7.38 7.33 2k33A4 PHE 48 HZ 0.01 0.02 -0.05 -0.04 7.32 7.26 2k33A4 SER 49 H -0.08 0.16 0.03 -0.55 8.46 8.02 2k33A4 SER 49 HA -0.27 0.21 0.54 -0.75 4.49 4.22 2k33A4 SER 49 HB2 -0.15 0.04 0.15 -0.04 3.95 3.95 2k33A4 SER 49 HB3 -0.06 -0.04 0.23 -0.04 3.93 4.02 2k33A4 GLN 50 H -0.01 0.71 -0.29 -0.55 8.47 8.34 2k33A4 GLN 50 HA 0.04 0.08 0.35 -0.75 4.36 4.08 2k33A4 GLN 50 HB2 -0.01 -0.02 -0.24 -0.04 2.15 1.84 2k33A4 GLN 50 HB3 0.00 0.05 0.37 -0.04 2.02 2.40 2k33A4 GLN 50 HG2 0.01 0.01 -0.03 -0.04 2.40 2.35 2k33A4 GLN 50 HG3 0.02 -0.00 0.01 -0.04 2.39 2.37 2k33A4 GLN 50 HE21 0.00 0.01 -0.01 -0.04 6.97 6.93 2k33A4 GLN 50 HE22 0.00 0.00 -0.00 -0.04 7.69 7.65 2k33A4 SER 51 H 0.02 0.67 0.18 -0.55 8.46 8.78 2k33A4 SER 51 HA 0.04 0.12 0.43 -0.75 4.49 4.33 2k33A4 SER 51 HB2 0.03 0.01 0.11 -0.04 3.95 4.05 2k33A4 SER 51 HB3 0.05 -0.02 0.08 -0.04 3.93 4.00 2k33A4 ALA 52 H 0.07 0.01 -0.40 -0.55 8.40 7.54 2k33A4 ALA 52 HA 0.17 0.08 0.24 -0.75 4.34 4.07 2k33A4 ALA 52 HB3 0.06 -0.05 -0.19 -0.04 1.41 1.18 2k33A4 ILE 53 H 0.14 -0.16 -0.70 -0.55 8.25 6.98 2k33A4 ILE 53 HA 0.13 -0.06 0.23 -0.75 4.18 3.73 2k33A4 ILE 53 HB 0.08 -0.27 0.18 -0.04 1.89 1.84 2k33A4 ILE 53 HG12 0.32 0.15 -0.61 -0.04 1.49 1.31 2k33A4 ILE 53 HG13 0.30 0.29 -0.11 -0.04 1.21 1.65 2k33A4 ILE 53 HG23 0.05 0.02 -0.06 -0.04 0.93 0.90 2k33A4 ILE 53 HD13 -0.16 -0.08 0.05 -0.04 0.88 0.65 2k33A4 SER 54 H 0.10 0.02 0.15 -0.55 8.46 8.18 2k33A4 SER 54 HA 0.08 0.26 0.77 -0.75 4.49 4.86 2k33A4 SER 54 HB2 0.05 0.02 0.13 -0.04 3.95 4.11 2k33A4 SER 54 HB3 0.05 -0.19 0.14 -0.04 3.93 3.89 2k33A4 GLN 55 H 0.05 0.14 0.12 -0.55 8.47 8.24 2k33A4 GLN 55 HA 0.10 0.18 0.34 -0.75 4.36 4.23 2k33A4 GLN 55 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 2k33A4 GLN 55 HB3 0.04 -0.02 0.09 -0.04 2.02 2.08 2k33A4 GLN 55 HG2 0.03 0.06 -0.28 -0.04 2.40 2.17 2k33A4 GLN 55 HG3 0.03 0.01 -0.03 -0.04 2.39 2.36 2k33A4 GLN 55 HE21 0.03 0.07 -0.21 -0.04 6.97 6.82 2k33A4 GLN 55 HE22 0.02 -0.03 -0.02 -0.04 7.69 7.62 2k33A4 LYS 56 H 0.06 -0.08 -0.50 -0.55 8.42 7.33 2k33A4 LYS 56 HA 0.03 0.04 0.31 -0.75 4.32 3.94 2k33A4 LYS 56 HB2 0.02 0.07 -0.01 -0.04 1.87 1.90 2k33A4 LYS 56 HB3 0.02 0.00 0.07 -0.04 1.79 1.84 2k33A4 LYS 56 HG2 0.04 -0.05 0.03 -0.04 1.46 1.43 2k33A4 LYS 56 HG3 0.06 0.09 -0.11 -0.04 1.46 1.46 2k33A4 LYS 56 HD2 0.01 0.07 0.04 -0.04 1.69 1.77 2k33A4 LYS 56 HD3 0.01 0.03 0.02 -0.04 1.68 1.71 2k33A4 LYS 56 HE2 0.03 -0.00 0.05 -0.04 2.99 3.03 2k33A4 LYS 56 HE3 0.05 -0.16 0.10 -0.04 2.99 2.94 2k33A4 GLU 57 H 0.03 0.10 -0.16 -0.55 8.60 8.03 2k33A4 GLU 57 HA 0.00 0.19 0.95 -0.75 4.29 4.69 2k33A4 GLU 57 HB2 -0.06 -0.04 0.14 -0.04 2.09 2.10 2k33A4 GLU 57 HB3 -0.09 0.01 0.05 -0.04 1.99 1.92 2k33A4 GLU 57 HG2 -0.03 0.01 -0.01 -0.04 2.34 2.27 2k33A4 GLU 57 HG3 -0.01 0.06 -0.21 -0.04 2.34 2.14 2k33A4 TYR 58 H 0.08 0.38 0.08 -0.55 8.29 8.28 2k33A4 TYR 58 HA 0.00 0.03 0.36 -0.75 4.56 4.20 2k33A4 TYR 58 HB2 0.01 0.08 -0.52 -0.04 3.06 2.60 2k33A4 TYR 58 HB3 0.01 0.03 0.03 -0.04 2.98 3.02 2k33A4 TYR 58 HD2 0.01 -0.01 0.04 -0.04 7.15 7.15 2k33A4 TYR 58 HE2 0.01 0.06 0.02 -0.04 6.85 6.90 2k33A4 ASP 59 H 0.33 0.13 0.14 -0.55 8.40 8.46 2k33A4 ASP 59 HA 0.08 0.28 0.94 -0.75 4.63 5.19 2k33A4 ASP 59 HB2 0.06 -0.08 0.07 -0.04 2.71 2.72 2k33A4 ASP 59 HB3 0.06 -0.03 0.20 -0.04 2.70 2.89 2k33A4 SER 60 H 0.05 0.17 0.21 -0.55 8.46 8.34 2k33A4 SER 60 HA 0.01 0.20 0.79 -0.75 4.49 4.74 2k33A4 SER 60 HB2 0.03 -0.01 0.16 -0.04 3.95 4.09 2k33A4 SER 60 HB3 0.02 0.07 0.03 -0.04 3.93 4.01 2k33A4 SER 61 H 0.05 -0.01 0.04 -0.55 8.46 8.00 2k33A4 SER 61 HA 0.06 0.11 0.34 -0.75 4.49 4.25 2k33A4 SER 61 HB2 0.10 0.08 -0.08 -0.04 3.95 4.01 2k33A4 SER 61 HB3 0.20 0.04 0.09 -0.04 3.93 4.21 2k33A4 LEU 62 H -0.03 -0.05 -0.59 -0.55 8.37 7.15 2k33A4 LEU 62 HA -0.04 0.14 0.50 -0.75 4.35 4.19 2k33A4 LEU 62 HB2 -0.19 -0.00 0.01 -0.04 1.64 1.42 2k33A4 LEU 62 HB3 -0.20 -0.07 -0.02 -0.04 1.64 1.30 2k33A4 LEU 62 HG -0.14 0.01 -0.13 -0.04 1.64 1.35 2k33A4 LEU 62 HD13 -0.28 -0.00 -0.15 -0.04 0.93 0.45 2k33A4 LEU 62 HD23 -0.59 0.00 0.01 -0.04 0.89 0.26 2k33A4 ALA 63 H -0.03 0.03 -0.34 -0.55 8.40 7.51 2k33A4 ALA 63 HA -0.02 -0.08 0.48 -0.75 4.34 3.97 2k33A4 ALA 63 HB3 -0.00 -0.02 0.13 -0.04 1.41 1.48 2k33A4 THR 64 H 0.00 -0.01 0.19 -0.55 8.28 7.90 2k33A4 THR 64 HA 0.01 -0.08 0.38 -0.75 4.39 3.95 2k33A4 THR 64 HB 0.01 -0.16 0.25 -0.04 4.32 4.37 2k33A4 THR 64 HG23 0.02 -0.01 -0.06 -0.04 1.22 1.13 2k33A4 LEU 65 H 0.00 -0.04 0.18 -0.55 8.37 7.97 2k33A4 LEU 65 HA 0.04 0.33 0.63 -0.75 4.35 4.59 2k33A4 LEU 65 HB2 0.06 -0.04 0.11 -0.04 1.64 1.73 2k33A4 LEU 65 HB3 0.06 0.08 0.09 -0.04 1.64 1.82 2k33A4 LEU 65 HG 0.02 0.01 -0.69 -0.04 1.64 0.93 2k33A4 LEU 65 HD13 0.02 -0.02 -0.04 -0.04 0.93 0.84 2k33A4 LEU 65 HD23 0.03 0.01 -0.06 -0.04 0.89 0.82 2k33A4 ASP 66 H -0.02 0.04 0.20 -0.55 8.40 8.07 2k33A4 ASP 66 HA -0.28 0.04 0.59 -0.75 4.63 4.23 2k33A4 ASP 66 HB2 -0.04 -0.10 0.25 -0.04 2.71 2.78 2k33A4 ASP 66 HB3 -0.07 0.05 -0.00 -0.04 2.70 2.64 2k33A4 HIS 67 H -0.76 0.11 0.25 -0.55 8.41 7.47 2k33A4 HIS 67 HA -0.01 0.15 1.15 -0.75 4.63 5.17 2k33A4 HIS 67 HB2 0.00 -0.10 -0.06 -0.04 3.26 3.07 2k33A4 HIS 67 HB3 -0.00 -0.03 -0.29 -0.04 3.20 2.83 2k33A4 HIS 67 HD2 0.00 0.23 0.01 -0.04 6.97 7.16 2k33A4 HIS 67 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.68 2k33A4 THR 68 H 0.11 0.55 0.32 -0.55 8.28 8.71 2k33A4 THR 68 HA 0.04 0.17 0.90 -0.75 4.39 4.74 2k33A4 THR 68 HB 0.01 -0.06 0.01 -0.04 4.32 4.25 2k33A4 THR 68 HG23 0.01 -0.01 -0.17 -0.04 1.22 1.00 2k33A4 GLU 69 H 0.04 0.19 0.11 -0.55 8.60 8.39 2k33A4 GLU 69 HA 0.04 0.10 0.69 -0.75 4.29 4.38 2k33A4 GLU 69 HB2 0.03 0.02 0.17 -0.04 2.09 2.27 2k33A4 GLU 69 HB3 0.02 0.03 -0.02 -0.04 1.99 1.98 2k33A4 GLU 69 HG2 0.05 0.02 -0.04 -0.04 2.34 2.32 2k33A4 GLU 69 HG3 0.07 -0.06 -0.02 -0.04 2.34 2.29 2k33A4 ILE 70 H 0.05 0.62 0.37 -0.55 8.25 8.74 2k33A4 ILE 70 HA 0.02 0.07 0.43 -0.75 4.18 3.94 2k33A4 ILE 70 HB 0.16 -0.14 0.15 -0.04 1.89 2.01 2k33A4 ILE 70 HG12 -0.03 0.04 -0.16 -0.04 1.49 1.30 2k33A4 ILE 70 HG13 0.00 -0.03 -0.12 -0.04 1.21 1.01 2k33A4 ILE 70 HG23 0.04 0.03 -0.26 -0.04 0.93 0.70 2k33A4 ILE 70 HD13 0.05 0.02 -0.26 -0.04 0.88 0.64 2k33A4 LYS 71 H 0.01 0.24 0.21 -0.55 8.42 8.32 2k33A4 LYS 71 HA 0.00 0.22 0.44 -0.75 4.32 4.23 2k33A4 LYS 71 HB2 -0.00 -0.17 -0.36 -0.04 1.87 1.30 2k33A4 LYS 71 HB3 0.00 0.01 -0.22 -0.04 1.79 1.55 2k33A4 LYS 71 HG2 -0.00 -0.06 0.08 -0.04 1.46 1.44 2k33A4 LYS 71 HG3 -0.00 0.08 -0.17 -0.04 1.46 1.33 2k33A4 LYS 71 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 2k33A4 LYS 71 HD3 0.01 0.03 0.00 -0.04 1.68 1.68 2k33A4 LYS 71 HE2 0.01 0.20 0.13 -0.04 2.99 3.28 2k33A4 LYS 71 HE3 0.01 -0.07 0.04 -0.04 2.99 2.92 2k33A4 ALA 72 H -0.02 0.48 0.16 -0.55 8.40 8.47 2k33A4 ALA 72 HA -0.09 0.11 0.42 -0.75 4.34 4.02 2k33A4 ALA 72 HB3 -0.09 0.01 0.04 -0.04 1.41 1.33 2k33A4 PRO 73 HA -0.01 0.08 0.43 -0.51 4.44 4.43 2k33A4 PRO 73 HB2 0.10 0.03 -0.04 -0.04 2.28 2.33 2k33A4 PRO 73 HB3 -0.04 0.03 0.11 -0.04 2.02 2.08 2k33A4 PRO 73 HG2 -1.16 0.08 0.05 -0.04 2.03 0.96 2k33A4 PRO 73 HG3 -0.31 0.07 0.03 -0.04 2.03 1.78 2k33A4 PRO 73 HD2 -0.32 0.11 0.17 -0.04 3.68 3.59 2k33A4 PRO 73 HD3 -0.17 0.17 0.18 -0.04 3.65 3.78 2k33A4 PHE 74 H -0.49 0.23 -0.15 -0.55 8.34 7.37 2k33A4 PHE 74 HA 0.01 -0.03 0.36 -0.75 4.62 4.20 2k33A4 PHE 74 HB2 0.00 0.04 -0.02 -0.04 3.15 3.14 2k33A4 PHE 74 HB3 0.00 0.11 -0.05 -0.04 3.06 3.08 2k33A4 PHE 74 HD2 0.00 0.18 -0.31 -0.04 7.28 7.12 2k33A4 PHE 74 HE2 -0.00 0.04 -0.10 -0.04 7.38 7.28 2k33A4 PHE 74 HZ -0.00 0.03 -0.08 -0.04 7.32 7.22 2k33A4 ASP 75 H 0.14 0.02 -0.05 -0.55 8.40 7.97 2k33A4 ASP 75 HA 0.04 -0.00 -0.24 -0.75 4.63 3.67 2k33A4 ASP 75 HB2 0.06 0.20 0.21 -0.04 2.71 3.14 2k33A4 ASP 75 HB3 0.06 -0.23 0.21 -0.04 2.70 2.70 2k33A4 GLY 76 H 0.05 0.16 0.25 -0.55 8.43 8.34 2k33A4 GLY 76 HA2 0.08 0.04 0.30 -0.51 4.01 3.93 2k33A4 GLY 76 HA3 0.12 0.32 0.57 -0.51 4.01 4.51 2k33A4 THR 77 H 0.06 0.26 0.05 -0.55 8.28 8.10 2k33A4 THR 77 HA 0.04 0.07 0.51 -0.75 4.39 4.26 2k33A4 THR 77 HB 0.03 0.01 -0.09 -0.04 4.32 4.23 2k33A4 THR 77 HG23 0.02 0.00 -0.09 -0.04 1.22 1.12 2k33A4 ILE 78 H 0.04 0.57 0.37 -0.55 8.25 8.68 2k33A4 ILE 78 HA 0.03 0.20 1.06 -0.75 4.18 4.71 2k33A4 ILE 78 HB 0.06 0.00 -0.12 -0.04 1.89 1.79 2k33A4 ILE 78 HG12 0.21 0.15 -0.11 -0.04 1.49 1.69 2k33A4 ILE 78 HG13 0.02 0.03 -0.04 -0.04 1.21 1.18 2k33A4 ILE 78 HG23 0.18 0.01 0.07 -0.04 0.93 1.15 2k33A4 ILE 78 HD13 -0.06 -0.03 -0.14 -0.04 0.88 0.61 2k33A4 GLY 79 H 0.05 0.41 0.22 -0.55 8.43 8.57 2k33A4 GLY 79 HA2 0.02 0.11 0.74 -0.51 4.01 4.37 2k33A4 GLY 79 HA3 0.02 0.01 0.46 -0.51 4.01 4.00 2k33A4 ASP 80 H 0.02 0.12 0.19 -0.55 8.40 8.17 2k33A4 ASP 80 HA 0.17 0.10 0.77 -0.75 4.63 4.91 2k33A4 ASP 80 HB2 -0.01 0.12 0.10 -0.04 2.71 2.88 2k33A4 ASP 80 HB3 -0.04 -0.03 0.07 -0.04 2.70 2.65 2k33A4 ALA 81 H 0.27 0.05 0.11 -0.55 8.40 8.29 2k33A4 ALA 81 HA 0.18 0.11 0.38 -0.75 4.34 4.25 2k33A4 ALA 81 HB3 0.43 0.03 0.01 -0.04 1.41 1.83 2k33A4 LEU 82 H -0.02 -0.06 0.29 -0.55 8.37 8.04 2k33A4 LEU 82 HA -0.01 0.15 0.94 -0.75 4.35 4.67 2k33A4 LEU 82 HB2 -0.08 0.04 0.43 -0.04 1.64 2.00 2k33A4 LEU 82 HB3 -0.04 -0.08 0.10 -0.04 1.64 1.58 2k33A4 LEU 82 HG -0.04 0.16 -0.08 -0.04 1.64 1.65 2k33A4 LEU 82 HD13 -0.06 -0.02 -0.16 -0.04 0.93 0.66 2k33A4 LEU 82 HD23 -0.03 -0.03 0.02 -0.04 0.89 0.81 2k33A4 VAL 83 H -0.03 -0.08 0.21 -0.55 8.24 7.79 2k33A4 VAL 83 HA -0.00 0.20 0.83 -0.75 4.13 4.41 2k33A4 VAL 83 HB -0.01 0.02 0.11 -0.04 2.12 2.19 2k33A4 VAL 83 HG13 -0.06 0.02 -0.08 -0.04 0.97 0.81 2k33A4 VAL 83 HG23 -0.04 -0.02 -0.11 -0.04 0.95 0.74 2k33A4 ASN 84 H 0.02 0.14 0.13 -0.55 8.53 8.28 2k33A4 ASN 84 HA 0.06 0.20 0.86 -0.75 4.76 5.12 2k33A4 ASN 84 HB2 0.02 0.01 0.03 -0.04 2.88 2.90 2k33A4 ASN 84 HB3 0.03 0.01 0.09 -0.04 2.79 2.87 2k33A4 ASN 84 HD21 0.01 -0.06 -0.16 -0.04 7.03 6.78 2k33A4 ASN 84 HD22 0.01 0.06 -0.17 -0.04 7.74 7.60 2k33A4 ILE 85 H 0.04 0.12 0.09 -0.55 8.25 7.95 2k33A4 ILE 85 HA 0.03 0.03 0.39 -0.75 4.18 3.89 2k33A4 ILE 85 HB 0.02 0.03 -0.03 -0.04 1.89 1.87 2k33A4 ILE 85 HG12 0.04 -0.02 0.04 -0.04 1.49 1.51 2k33A4 ILE 85 HG13 0.02 0.04 -0.03 -0.04 1.21 1.20 2k33A4 ILE 85 HG23 0.01 0.02 -0.21 -0.04 0.93 0.70 2k33A4 ILE 85 HD13 0.06 -0.01 -0.28 -0.04 0.88 0.61 2k33A4 GLY 86 H 0.02 0.42 0.11 -0.55 8.43 8.43 2k33A4 GLY 86 HA2 0.02 0.07 0.32 -0.51 4.01 3.92 2k33A4 GLY 86 HA3 0.02 0.05 0.41 -0.51 4.01 3.99 2k33A4 ASP 87 H 0.02 0.11 -0.40 -0.55 8.40 7.59 2k33A4 ASP 87 HA 0.06 0.15 0.91 -0.75 4.63 5.00 2k33A4 ASP 87 HB2 0.03 0.15 -0.12 -0.04 2.71 2.72 2k33A4 ASP 87 HB3 0.03 -0.02 -0.05 -0.04 2.70 2.62 2k33A4 TYR 88 H 0.16 0.15 0.16 -0.55 8.29 8.21 2k33A4 TYR 88 HA 0.00 0.10 0.70 -0.75 4.56 4.61 2k33A4 TYR 88 HB2 0.00 -0.01 0.12 -0.04 3.06 3.13 2k33A4 TYR 88 HB3 0.00 -0.05 0.16 -0.04 2.98 3.06 2k33A4 TYR 88 HD2 0.00 -0.06 -0.22 -0.04 7.15 6.83 2k33A4 TYR 88 HE2 0.00 -0.09 -0.12 -0.04 6.85 6.60 2k33A4 VAL 89 H -0.45 0.50 0.39 -0.55 8.24 8.13 2k33A4 VAL 89 HA -0.05 0.14 0.95 -0.75 4.13 4.41 2k33A4 VAL 89 HB -0.12 0.09 0.05 -0.04 2.12 2.10 2k33A4 VAL 89 HG13 -0.06 0.01 -0.16 -0.04 0.97 0.72 2k33A4 VAL 89 HG23 -0.16 -0.05 -0.03 -0.04 0.95 0.68 2k33A4 SER 90 H -0.05 0.10 0.12 -0.55 8.46 8.08 2k33A4 SER 90 HA -0.06 0.10 0.54 -0.75 4.49 4.31 2k33A4 SER 90 HB2 0.01 0.04 0.07 -0.04 3.95 4.03 2k33A4 SER 90 HB3 -0.01 -0.06 0.03 -0.04 3.93 3.84 2k33A4 ALA 91 H -0.02 0.06 0.04 -0.55 8.40 7.93 2k33A4 ALA 91 HA -0.06 0.26 -0.21 -0.75 4.34 3.57 2k33A4 ALA 91 HB3 -0.02 0.02 0.01 -0.04 1.41 1.37 2k33A4 SER 92 H -0.04 0.15 -0.07 -0.55 8.46 7.95 2k33A4 SER 92 HA -0.06 0.17 0.20 -0.75 4.49 4.04 2k33A4 SER 92 HB2 -0.04 0.05 0.05 -0.04 3.95 3.97 2k33A4 SER 92 HB3 -0.03 -0.07 -0.06 -0.04 3.93 3.72 2k33A4 THR 93 H -0.04 -0.11 -0.84 -0.55 8.28 6.74 2k33A4 THR 93 HA -0.03 0.06 0.20 -0.75 4.39 3.87 2k33A4 THR 93 HB -0.02 -0.07 -0.15 -0.04 4.32 4.04 2k33A4 THR 93 HG23 -0.02 0.01 -0.04 -0.04 1.22 1.13 2k33A4 THR 94 H -0.06 0.66 -0.61 -0.55 8.28 7.73 2k33A4 THR 94 HA -0.06 -0.05 0.42 -0.75 4.39 3.94 2k33A4 THR 94 HB -0.08 -0.15 0.04 -0.04 4.32 4.09 2k33A4 THR 94 HG23 -0.12 0.03 0.04 -0.04 1.22 1.13 2k33A4 GLU 95 H -0.08 0.14 0.20 -0.55 8.60 8.32 2k33A4 GLU 95 HA -0.13 0.18 0.71 -0.75 4.29 4.29 2k33A4 GLU 95 HB2 -0.07 -0.03 0.11 -0.04 2.09 2.06 2k33A4 GLU 95 HB3 -0.08 -0.03 -0.07 -0.04 1.99 1.77 2k33A4 GLU 95 HG2 -0.06 0.10 -0.19 -0.04 2.34 2.15 2k33A4 GLU 95 HG3 -0.05 0.04 0.10 -0.04 2.34 2.40 2k33A4 LEU 96 H -0.27 0.41 0.20 -0.55 8.37 8.16 2k33A4 LEU 96 HA -0.20 0.00 0.94 -0.75 4.35 4.34 2k33A4 LEU 96 HB2 -1.01 0.02 0.20 -0.04 1.64 0.82 2k33A4 LEU 96 HB3 -0.62 -0.11 0.09 -0.04 1.64 0.97 2k33A4 LEU 96 HG -0.64 -0.06 -0.03 -0.04 1.64 0.87 2k33A4 LEU 96 HD13 -0.20 -0.03 -0.37 -0.04 0.93 0.29 2k33A4 LEU 96 HD23 -0.41 0.10 0.12 -0.04 0.89 0.67 2k33A4 VAL 97 H -0.39 0.29 0.26 -0.55 8.24 7.85 2k33A4 VAL 97 HA -0.07 0.29 0.81 -0.75 4.13 4.40 2k33A4 VAL 97 HB -0.06 -0.07 -0.37 -0.04 2.12 1.58 2k33A4 VAL 97 HG13 -0.18 -0.01 -0.18 -0.04 0.97 0.56 2k33A4 VAL 97 HG23 0.09 0.01 -0.29 -0.04 0.95 0.72 2k33A4 ARG 98 H -0.04 0.17 0.18 -0.55 8.46 8.22 2k33A4 ARG 98 HA -0.07 0.07 1.18 -0.75 4.34 4.76 2k33A4 ARG 98 HB2 -0.02 0.25 -0.04 -0.04 1.90 2.05 2k33A4 ARG 98 HB3 -0.04 -0.07 -0.07 -0.04 1.80 1.58 2k33A4 ARG 98 HG2 -0.01 -0.05 -0.16 -0.04 1.67 1.42 2k33A4 ARG 98 HG3 -0.01 0.03 -0.13 -0.04 1.67 1.52 2k33A4 ARG 98 HD2 -0.02 0.04 -0.03 -0.04 3.22 3.16 2k33A4 ARG 98 HD3 -0.03 -0.06 0.06 -0.04 3.22 3.15 2k33A4 VAL 99 H -0.06 0.68 0.34 -0.55 8.24 8.65 2k33A4 VAL 99 HA -0.02 0.19 1.04 -0.75 4.13 4.59 2k33A4 VAL 99 HB -0.17 -0.12 -0.02 -0.04 2.12 1.77 2k33A4 VAL 99 HG13 -0.21 0.00 0.03 -0.04 0.97 0.75 2k33A4 VAL 99 HG23 -0.08 0.06 -0.15 -0.04 0.95 0.74 2k33A4 THR 100 H 0.03 0.62 0.21 -0.55 8.28 8.59 2k33A4 THR 100 HA 0.07 0.27 0.93 -0.75 4.39 4.90 2k33A4 THR 100 HB 0.02 0.00 -0.15 -0.04 4.32 4.15 2k33A4 THR 100 HG23 0.02 -0.02 -0.22 -0.04 1.22 0.97 2k33A4 ASN 101 H 0.05 0.11 0.15 -0.55 8.53 8.29 2k33A4 ASN 101 HA 0.04 0.02 0.37 -0.75 4.76 4.43 2k33A4 ASN 101 HB2 0.03 -0.03 -0.30 -0.04 2.88 2.54 2k33A4 ASN 101 HB3 0.04 0.07 0.13 -0.04 2.79 2.99 2k33A4 ASN 101 HD21 0.02 0.13 0.13 -0.04 7.03 7.27 2k33A4 ASN 101 HD22 0.01 0.03 0.07 -0.04 7.74 7.80 2k33A4 LEU 102 H 0.04 -0.00 0.23 -0.55 8.37 8.09 2k33A4 LEU 102 HA 0.09 0.20 0.71 -0.75 4.35 4.60 2k33A4 LEU 102 HB2 0.04 -0.01 -0.29 -0.04 1.64 1.34 2k33A4 LEU 102 HB3 0.03 -0.06 -0.01 -0.04 1.64 1.56 2k33A4 LEU 102 HG 0.01 -0.07 -0.04 -0.04 1.64 1.50 2k33A4 LEU 102 HD13 0.07 -0.01 -0.15 -0.04 0.93 0.80 2k33A4 LEU 102 HD23 0.13 0.04 0.09 -0.04 0.89 1.10 2k33A4 ASN 103 H 0.03 -0.06 0.21 -0.55 8.53 8.17 2k33A4 ASN 103 HA 0.04 0.12 0.55 -0.75 4.76 4.72 2k33A4 ASN 103 HB2 0.02 -0.07 0.15 -0.04 2.88 2.94 2k33A4 ASN 103 HB3 0.03 0.11 0.10 -0.04 2.79 2.98 2k33A4 ASN 103 HD21 0.01 0.00 0.05 -0.04 7.03 7.05 2k33A4 ASN 103 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 2k33A4 PRO 104 HA 0.06 0.09 0.38 -0.51 4.44 4.47 2k33A4 PRO 104 HB2 0.21 0.03 0.04 -0.04 2.28 2.51 2k33A4 PRO 104 HB3 0.09 0.04 0.11 -0.04 2.02 2.23 2k33A4 PRO 104 HG2 0.22 0.01 -0.03 -0.04 2.03 2.20 2k33A4 PRO 104 HG3 0.11 0.05 0.06 -0.04 2.03 2.20 2k33A4 PRO 104 HD2 0.07 0.05 0.21 -0.04 3.68 3.98 2k33A4 PRO 104 HD3 0.07 0.18 0.21 -0.04 3.65 4.06 2k33A4 ILE 105 H 0.11 0.23 0.17 -0.55 8.25 8.20 2k33A4 ILE 105 HA -0.21 0.15 0.74 -0.75 4.18 4.11 2k33A4 ILE 105 HB 0.01 0.02 0.02 -0.04 1.89 1.90 2k33A4 ILE 105 HG12 0.00 -0.01 -0.66 -0.04 1.49 0.78 2k33A4 ILE 105 HG13 -0.01 -0.01 -0.11 -0.04 1.21 1.04 2k33A4 ILE 105 HG23 -0.06 -0.05 -0.05 -0.04 0.93 0.73 2k33A4 ILE 105 HD13 -0.06 0.01 -0.02 -0.04 0.88 0.77 2k33A4 TYR 106 H -0.42 0.16 0.08 -0.55 8.29 7.56 2k33A4 TYR 106 HA 0.01 0.11 0.49 -0.75 4.56 4.41 2k33A4 TYR 106 HB2 0.01 0.01 0.21 -0.04 3.06 3.25 2k33A4 TYR 106 HB3 0.01 0.13 0.03 -0.04 2.98 3.11 2k33A4 TYR 106 HD2 0.01 0.02 -0.27 -0.04 7.15 6.86 2k33A4 TYR 106 HE2 0.01 0.01 -0.11 -0.04 6.85 6.72 2k33A4 ALA 107 H -0.09 0.05 -0.01 -0.55 8.40 7.81 2k33A4 ALA 107 HA 0.02 0.08 0.43 -0.75 4.34 4.12 2k33A4 ALA 107 HB3 -0.03 0.05 -0.01 -0.04 1.41 1.37 2k33A4 ASP 108 H 0.01 0.11 -0.01 -0.55 8.40 7.97 2k33A4 ASP 108 HA -0.00 0.16 0.47 -0.75 4.63 4.50 2k33A4 ASP 108 HB2 -0.02 0.21 0.04 -0.04 2.71 2.90 2k33A4 ASP 108 HB3 -0.00 -0.19 -0.08 -0.04 2.70 2.39 2k33A4 GLY 109 H 0.02 0.03 0.07 -0.55 8.43 8.01 2k33A4 GLY 109 HA2 0.05 -0.05 0.39 -0.51 4.01 3.88 2k33A4 GLY 109 HA3 0.04 0.14 0.42 -0.51 4.01 4.09 2k33A4 SER 110 H 0.07 -0.01 0.10 -0.55 8.46 8.08 2k33A4 SER 110 HA 0.05 0.25 0.69 -0.75 4.49 4.73 2k33A4 SER 110 HB2 0.08 -0.04 0.05 -0.04 3.95 4.00 2k33A4 SER 110 HB3 0.15 -0.08 0.05 -0.04 3.93 4.01 2k33A4 HIS 111 H 0.11 -0.04 0.11 -0.55 8.41 8.05 2k33A4 HIS 111 HA 0.06 -0.01 0.40 -0.75 4.63 4.32 2k33A4 HIS 111 HB2 0.03 -0.10 -0.20 -0.04 3.26 2.95 2k33A4 HIS 111 HB3 0.03 0.25 0.21 -0.04 3.20 3.65 2k33A4 HIS 111 HD2 0.08 0.01 -0.04 -0.04 6.97 6.97 2k33A4 HIS 111 HE1 0.03 -0.03 0.01 -0.04 7.75 7.71 2k33A4 HIS 112 H 0.10 -0.02 0.07 -0.55 8.41 8.02 2k33A4 HIS 112 HA -0.05 0.16 0.48 -0.75 4.63 4.47 2k33A4 HIS 112 HB2 -0.05 -0.06 0.10 -0.04 3.26 3.21 2k33A4 HIS 112 HB3 -0.07 0.09 0.06 -0.04 3.20 3.24 2k33A4 HIS 112 HD2 -0.01 -0.09 -0.07 -0.04 6.97 6.76 2k33A4 HIS 112 HE1 -0.04 0.01 0.01 -0.04 7.75 7.68 2k33A4 HIS 113 H -0.24 0.19 0.21 -0.55 8.41 8.02 2k33A4 HIS 113 HA 0.10 0.17 0.74 -0.75 4.63 4.88 2k33A4 HIS 113 HB2 0.11 -0.04 0.09 -0.04 3.26 3.38 2k33A4 HIS 113 HB3 0.10 0.11 -0.07 -0.04 3.20 3.30 2k33A4 HIS 113 HD2 0.04 0.14 -0.06 -0.04 6.97 7.04 2k33A4 HIS 113 HE1 0.04 -0.01 -0.03 -0.04 7.75 7.70 2k33A4 HIS 114 H 0.30 0.28 0.21 -0.55 8.41 8.65 2k33A4 HIS 114 HA 0.21 0.05 0.43 -0.75 4.63 4.57 2k33A4 HIS 114 HB2 0.06 0.03 -0.45 -0.04 3.26 2.86 2k33A4 HIS 114 HB3 0.07 0.01 -0.10 -0.04 3.20 3.13 2k33A4 HIS 114 HD2 -0.01 0.12 0.06 -0.04 6.97 7.10 2k33A4 HIS 114 HE1 -0.00 -0.03 0.06 -0.04 7.75 7.73 2k33A4 HIS 115 H -0.21 0.30 0.22 -0.55 8.41 8.18 2k33A4 HIS 115 HA 0.12 0.10 0.42 -0.75 4.63 4.52 2k33A4 HIS 115 HB2 0.07 -0.12 0.17 -0.04 3.26 3.34 2k33A4 HIS 115 HB3 0.06 0.18 -0.07 -0.04 3.20 3.34 2k33A4 HIS 115 HD2 0.01 -0.03 -0.12 -0.04 6.97 6.79 2k33A4 HIS 115 HE1 -0.02 0.02 -0.08 -0.04 7.75 7.63 2k33A4 HIS 116 H 0.27 0.08 0.07 -0.55 8.41 8.28 2k33A4 HIS 116 HA 0.06 0.05 0.21 -0.75 4.63 4.21 2k33A4 HIS 116 HB2 -0.03 -0.05 -0.20 -0.04 3.26 2.95 2k33A4 HIS 116 HB3 -0.16 0.21 0.15 -0.04 3.20 3.37 2k33A4 HIS 116 HD2 -0.04 0.01 0.02 -0.04 6.97 6.92 2k33A4 HIS 116 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74