============================================================================= 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 10.251 7.402 11.609 -99.200 -91.000 PHE 30 1.000 10.852 10.269 8.582 -99.200 -91.000 PHE 41 1.000 20.466 37.872 -0.595 -99.200 -91.000 PHE 48 1.000 1.545 42.341 6.442 -99.200 -91.000 TYR 58 0.840 17.483 41.131 8.995 -99.200 -91.000 HIS 67 0.900 14.534 24.644 8.629 -99.200 -91.000 PHE 74 1.000 -1.498 7.930 0.606 -99.200 -91.000 TYR 88 0.840 20.835 17.500 -0.933 -99.200 -91.000 TYR 106 0.840 -1.148 -3.930 -8.094 -99.200 -91.000 HIS 111 0.900 13.124 -0.921 -14.241 -99.200 -91.000 HIS 112 0.900 15.924 2.518 -22.096 -99.200 -91.000 HIS 113 0.900 17.763 -3.411 -19.176 -99.200 -91.000 HIS 114 0.900 24.044 2.558 -16.944 -99.200 -91.000 HIS 115 0.900 25.358 6.051 -21.532 -99.200 -91.000 HIS 116 0.900 25.595 -0.281 -25.189 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2k33A9 ASP 1 HA -0.05 -0.04 0.22 -0.75 4.63 4.00 2k33A9 ASP 1 HB2 -0.02 -0.11 0.16 -0.04 2.71 2.70 2k33A9 ASP 1 HB3 -0.03 0.02 -0.03 -0.04 2.70 2.61 2k33A9 VAL 2 H 0.02 0.37 0.23 -0.55 8.24 8.31 2k33A9 VAL 2 HA 0.04 0.11 0.91 -0.75 4.13 4.44 2k33A9 VAL 2 HB 0.11 0.04 -0.04 -0.04 2.12 2.19 2k33A9 VAL 2 HG13 0.27 -0.03 -0.05 -0.04 0.97 1.11 2k33A9 VAL 2 HG23 0.06 -0.02 -0.15 -0.04 0.95 0.80 2k33A9 ILE 3 H 0.02 0.20 0.18 -0.55 8.25 8.10 2k33A9 ILE 3 HA -0.02 0.05 1.06 -0.75 4.18 4.51 2k33A9 ILE 3 HB -0.03 -0.01 -0.02 -0.04 1.89 1.79 2k33A9 ILE 3 HG12 -0.02 0.06 -0.28 -0.04 1.49 1.21 2k33A9 ILE 3 HG13 -0.02 0.03 -0.28 -0.04 1.21 0.90 2k33A9 ILE 3 HG23 -0.07 0.02 -0.21 -0.04 0.93 0.63 2k33A9 ILE 3 HD13 -0.03 0.00 -0.11 -0.04 0.88 0.71 2k33A9 ILE 4 H -0.08 0.47 0.28 -0.55 8.25 8.37 2k33A9 ILE 4 HA -0.10 0.15 0.96 -0.75 4.18 4.44 2k33A9 ILE 4 HB -0.10 0.10 0.11 -0.04 1.89 1.96 2k33A9 ILE 4 HG12 -0.10 0.05 -0.06 -0.04 1.49 1.34 2k33A9 ILE 4 HG13 -0.03 -0.08 -0.26 -0.04 1.21 0.80 2k33A9 ILE 4 HG23 -0.07 -0.01 -0.28 -0.04 0.93 0.53 2k33A9 ILE 4 HD13 0.01 -0.02 -0.11 -0.04 0.88 0.72 2k33A9 LYS 5 H -0.10 0.22 0.15 -0.55 8.42 8.13 2k33A9 LYS 5 HA -0.17 0.15 0.94 -0.75 4.32 4.49 2k33A9 LYS 5 HB2 -0.09 0.28 0.17 -0.04 1.87 2.18 2k33A9 LYS 5 HB3 -0.11 0.19 -0.03 -0.04 1.79 1.79 2k33A9 LYS 5 HG2 -0.08 -0.05 0.03 -0.04 1.46 1.32 2k33A9 LYS 5 HG3 -0.06 -0.07 -0.01 -0.04 1.46 1.28 2k33A9 LYS 5 HD2 -0.09 -0.21 -0.77 -0.04 1.69 0.58 2k33A9 LYS 5 HD3 -0.06 0.03 -0.22 -0.04 1.68 1.39 2k33A9 LYS 5 HE2 -0.07 0.16 -0.34 -0.04 2.99 2.70 2k33A9 LYS 5 HE3 -0.08 -0.11 -0.33 -0.04 2.99 2.43 2k33A9 PRO 6 HA -0.07 -0.00 0.40 -0.51 4.44 4.26 2k33A9 PRO 6 HB2 -0.08 -0.08 0.09 -0.04 2.28 2.17 2k33A9 PRO 6 HB3 -0.09 -0.07 0.06 -0.04 2.02 1.88 2k33A9 PRO 6 HG2 -0.10 0.37 0.32 -0.04 2.03 2.58 2k33A9 PRO 6 HG3 -0.13 -0.11 0.09 -0.04 2.03 1.83 2k33A9 PRO 6 HD2 -0.12 0.25 0.37 -0.04 3.68 4.14 2k33A9 PRO 6 HD3 -0.17 -0.00 0.23 -0.04 3.65 3.67 2k33A9 GLN 7 H -0.04 0.12 0.12 -0.55 8.47 8.12 2k33A9 GLN 7 HA -0.04 0.21 0.73 -0.75 4.36 4.51 2k33A9 GLN 7 HB2 -0.04 0.06 0.04 -0.04 2.15 2.18 2k33A9 GLN 7 HB3 -0.03 -0.02 0.04 -0.04 2.02 1.97 2k33A9 GLN 7 HG2 -0.02 -0.04 0.08 -0.04 2.40 2.38 2k33A9 GLN 7 HG3 -0.03 0.00 0.15 -0.04 2.39 2.47 2k33A9 GLN 7 HE21 -0.02 -0.01 0.01 -0.04 6.97 6.90 2k33A9 GLN 7 HE22 -0.02 0.02 0.01 -0.04 7.69 7.66 2k33A9 VAL 8 H -0.05 0.15 -0.13 -0.55 8.24 7.67 2k33A9 VAL 8 HA -0.02 0.14 0.65 -0.75 4.13 4.14 2k33A9 VAL 8 HB -0.01 -0.03 0.04 -0.04 2.12 2.07 2k33A9 VAL 8 HG13 -0.01 0.05 -0.07 -0.04 0.97 0.91 2k33A9 VAL 8 HG23 -0.02 -0.02 -0.17 -0.04 0.95 0.70 2k33A9 SER 9 H -0.02 0.13 0.11 -0.55 8.46 8.14 2k33A9 SER 9 HA -0.14 0.24 0.68 -0.75 4.49 4.51 2k33A9 SER 9 HB2 0.05 0.10 0.11 -0.04 3.95 4.17 2k33A9 SER 9 HB3 0.01 -0.08 0.10 -0.04 3.93 3.92 2k33A9 GLY 10 H -0.36 0.44 0.10 -0.55 8.43 8.07 2k33A9 GLY 10 HA2 -0.11 0.07 0.50 -0.51 4.01 3.96 2k33A9 GLY 10 HA3 -0.13 0.01 -0.06 -0.51 4.01 3.32 2k33A9 VAL 11 H -0.11 0.24 0.17 -0.55 8.24 7.99 2k33A9 VAL 11 HA -0.18 0.11 0.82 -0.75 4.13 4.13 2k33A9 VAL 11 HB 0.09 -0.01 -0.18 -0.04 2.12 1.98 2k33A9 VAL 11 HG13 0.01 0.05 -0.04 -0.04 0.97 0.95 2k33A9 VAL 11 HG23 0.02 0.07 -0.40 -0.04 0.95 0.59 2k33A9 ILE 12 H -0.07 0.53 0.19 -0.55 8.25 8.36 2k33A9 ILE 12 HA -0.04 0.21 0.62 -0.75 4.18 4.22 2k33A9 ILE 12 HB -0.00 -0.22 0.28 -0.04 1.89 1.91 2k33A9 ILE 12 HG12 -0.07 0.18 0.17 -0.04 1.49 1.73 2k33A9 ILE 12 HG13 -0.03 0.05 0.03 -0.04 1.21 1.21 2k33A9 ILE 12 HG23 0.06 0.00 -0.11 -0.04 0.93 0.84 2k33A9 ILE 12 HD13 -0.09 0.00 0.02 -0.04 0.88 0.77 2k33A9 VAL 13 H -0.02 0.60 0.42 -0.55 8.24 8.69 2k33A9 VAL 13 HA -0.05 0.20 0.95 -0.75 4.13 4.48 2k33A9 VAL 13 HB -0.10 -0.08 -0.10 -0.04 2.12 1.80 2k33A9 VAL 13 HG13 -0.16 0.01 -0.02 -0.04 0.97 0.76 2k33A9 VAL 13 HG23 -0.23 0.04 -0.30 -0.04 0.95 0.42 2k33A9 ASN 14 H 0.02 0.13 0.31 -0.55 8.53 8.44 2k33A9 ASN 14 HA 0.02 0.20 0.60 -0.75 4.76 4.84 2k33A9 ASN 14 HB2 -0.00 0.05 -0.32 -0.04 2.88 2.57 2k33A9 ASN 14 HB3 0.01 -0.04 -0.16 -0.04 2.79 2.56 2k33A9 ASN 14 HD21 0.00 0.02 0.01 -0.04 7.03 7.02 2k33A9 ASN 14 HD22 0.00 0.13 0.06 -0.04 7.74 7.89 2k33A9 LYS 15 H 0.01 0.24 0.02 -0.55 8.42 8.14 2k33A9 LYS 15 HA -0.13 0.12 0.91 -0.75 4.32 4.47 2k33A9 LYS 15 HB2 0.16 0.06 0.09 -0.04 1.87 2.14 2k33A9 LYS 15 HB3 0.21 0.01 -0.07 -0.04 1.79 1.89 2k33A9 LYS 15 HG2 0.05 -0.09 0.07 -0.04 1.46 1.44 2k33A9 LYS 15 HG3 0.03 0.06 0.18 -0.04 1.46 1.69 2k33A9 LYS 15 HD2 0.17 -0.03 -0.08 -0.04 1.69 1.70 2k33A9 LYS 15 HD3 0.08 0.01 0.00 -0.04 1.68 1.73 2k33A9 LYS 15 HE2 0.09 0.04 0.02 -0.04 2.99 3.10 2k33A9 LYS 15 HE3 0.44 -0.01 -0.02 -0.04 2.99 3.36 2k33A9 LEU 16 H -0.13 0.12 -0.34 -0.55 8.37 7.48 2k33A9 LEU 16 HA -0.06 0.17 0.74 -0.75 4.35 4.44 2k33A9 LEU 16 HB2 -0.04 -0.01 -0.13 -0.04 1.64 1.41 2k33A9 LEU 16 HB3 -0.03 0.03 0.05 -0.04 1.64 1.65 2k33A9 LEU 16 HG -0.03 -0.02 -0.23 -0.04 1.64 1.33 2k33A9 LEU 16 HD13 -0.02 -0.03 -0.32 -0.04 0.93 0.53 2k33A9 LEU 16 HD23 -0.01 0.01 -0.08 -0.04 0.89 0.77 2k33A9 PHE 17 H -0.06 0.28 -0.35 -0.55 8.34 7.66 2k33A9 PHE 17 HA -0.15 0.20 0.83 -0.75 4.62 4.74 2k33A9 PHE 17 HB2 -0.17 -0.03 0.11 -0.04 3.15 3.03 2k33A9 PHE 17 HB3 -0.61 0.05 -0.08 -0.04 3.06 2.37 2k33A9 PHE 17 HD2 -0.36 0.04 -0.08 -0.04 7.28 6.84 2k33A9 PHE 17 HE2 0.07 0.13 -0.10 -0.04 7.38 7.45 2k33A9 PHE 17 HZ 0.15 -0.24 -0.02 -0.04 7.32 7.17 2k33A9 LYS 18 H -0.03 0.19 0.14 -0.55 8.42 8.17 2k33A9 LYS 18 HA -0.53 0.19 0.90 -0.75 4.32 4.13 2k33A9 LYS 18 HB2 -0.08 -0.03 -0.01 -0.04 1.87 1.70 2k33A9 LYS 18 HB3 -0.12 0.06 -0.06 -0.04 1.79 1.63 2k33A9 LYS 18 HG2 -0.18 0.11 -0.31 -0.04 1.46 1.03 2k33A9 LYS 18 HG3 -0.09 -0.00 -0.10 -0.04 1.46 1.23 2k33A9 LYS 18 HD2 -0.14 -0.04 0.07 -0.04 1.69 1.53 2k33A9 LYS 18 HD3 -0.13 0.02 0.02 -0.04 1.68 1.54 2k33A9 LYS 18 HE2 -0.06 -0.01 -0.02 -0.04 2.99 2.86 2k33A9 LYS 18 HE3 -0.06 -0.01 -0.03 -0.04 2.99 2.85 2k33A9 ALA 19 H -0.22 0.14 0.11 -0.55 8.40 7.88 2k33A9 ALA 19 HA 0.07 0.43 0.65 -0.75 4.34 4.74 2k33A9 ALA 19 HB3 -0.03 -0.02 0.09 -0.04 1.41 1.41 2k33A9 GLY 20 H 0.09 0.47 0.25 -0.55 8.43 8.70 2k33A9 GLY 20 HA2 0.05 0.06 0.37 -0.51 4.01 3.97 2k33A9 GLY 20 HA3 0.02 0.04 0.61 -0.51 4.01 4.17 2k33A9 ASP 21 H 0.05 0.22 -0.15 -0.55 8.40 7.98 2k33A9 ASP 21 HA 0.02 0.17 0.79 -0.75 4.63 4.85 2k33A9 ASP 21 HB2 -0.01 -0.08 -0.16 -0.04 2.71 2.42 2k33A9 ASP 21 HB3 0.02 0.07 -0.07 -0.04 2.70 2.68 2k33A9 LYS 22 H 0.02 0.11 0.19 -0.55 8.42 8.19 2k33A9 LYS 22 HA 0.05 0.22 1.05 -0.75 4.32 4.88 2k33A9 LYS 22 HB2 0.02 -0.08 0.18 -0.04 1.87 1.95 2k33A9 LYS 22 HB3 0.03 0.11 0.16 -0.04 1.79 2.05 2k33A9 LYS 22 HG2 0.03 0.07 0.03 -0.04 1.46 1.55 2k33A9 LYS 22 HG3 0.02 -0.05 -0.02 -0.04 1.46 1.37 2k33A9 LYS 22 HD2 0.02 -0.04 0.06 -0.04 1.69 1.68 2k33A9 LYS 22 HD3 0.02 0.00 0.02 -0.04 1.68 1.68 2k33A9 LYS 22 HE2 0.02 0.04 0.00 -0.04 2.99 3.01 2k33A9 LYS 22 HE3 0.01 -0.02 0.03 -0.04 2.99 2.97 2k33A9 VAL 23 H 0.06 0.49 0.24 -0.55 8.24 8.49 2k33A9 VAL 23 HA 0.05 0.21 0.82 -0.75 4.13 4.45 2k33A9 VAL 23 HB 0.05 -0.02 0.11 -0.04 2.12 2.21 2k33A9 VAL 23 HG13 0.08 0.01 -0.10 -0.04 0.97 0.91 2k33A9 VAL 23 HG23 0.08 -0.01 -0.16 -0.04 0.95 0.83 2k33A9 LYS 24 H 0.03 0.16 0.13 -0.55 8.42 8.18 2k33A9 LYS 24 HA 0.05 0.19 0.85 -0.75 4.32 4.66 2k33A9 LYS 24 HB2 0.02 -0.00 -0.04 -0.04 1.87 1.81 2k33A9 LYS 24 HB3 0.03 -0.00 0.01 -0.04 1.79 1.78 2k33A9 LYS 24 HG2 0.03 0.12 -0.04 -0.04 1.46 1.52 2k33A9 LYS 24 HG3 0.02 0.04 -0.17 -0.04 1.46 1.32 2k33A9 LYS 24 HD2 0.02 0.03 -0.02 -0.04 1.69 1.67 2k33A9 LYS 24 HD3 0.02 0.02 -0.04 -0.04 1.68 1.64 2k33A9 LYS 24 HE2 0.03 -0.21 0.10 -0.04 2.99 2.88 2k33A9 LYS 24 HE3 0.02 0.03 0.04 -0.04 2.99 3.05 2k33A9 LYS 25 H 0.04 0.19 0.06 -0.55 8.42 8.16 2k33A9 LYS 25 HA 0.04 0.14 0.35 -0.75 4.32 4.10 2k33A9 LYS 25 HB2 0.04 -0.02 0.21 -0.04 1.87 2.06 2k33A9 LYS 25 HB3 0.04 0.10 0.10 -0.04 1.79 1.98 2k33A9 LYS 25 HG2 0.13 0.22 0.14 -0.04 1.46 1.91 2k33A9 LYS 25 HG3 0.11 -0.32 0.10 -0.04 1.46 1.31 2k33A9 LYS 25 HD2 0.05 -0.02 0.07 -0.04 1.69 1.76 2k33A9 LYS 25 HD3 0.06 0.05 0.06 -0.04 1.68 1.81 2k33A9 LYS 25 HE2 0.09 0.05 0.05 -0.04 2.99 3.13 2k33A9 LYS 25 HE3 0.13 -0.04 0.07 -0.04 2.99 3.11 2k33A9 GLY 26 H -0.01 0.50 0.07 -0.55 8.43 8.45 2k33A9 GLY 26 HA2 -0.02 0.11 0.18 -0.51 4.01 3.77 2k33A9 GLY 26 HA3 -0.00 0.15 0.73 -0.51 4.01 4.38 2k33A9 GLN 27 H 0.01 0.18 -0.25 -0.55 8.47 7.87 2k33A9 GLN 27 HA 0.01 0.10 0.52 -0.75 4.36 4.24 2k33A9 GLN 27 HB2 0.02 -0.16 0.01 -0.04 2.15 1.97 2k33A9 GLN 27 HB3 0.02 0.03 0.04 -0.04 2.02 2.06 2k33A9 GLN 27 HG2 0.01 0.04 0.06 -0.04 2.40 2.46 2k33A9 GLN 27 HG3 0.01 -0.02 -0.04 -0.04 2.39 2.30 2k33A9 GLN 27 HE21 0.02 0.18 -0.08 -0.04 6.97 7.05 2k33A9 GLN 27 HE22 0.02 0.02 0.03 -0.04 7.69 7.72 2k33A9 THR 28 H 0.00 0.11 0.18 -0.55 8.28 8.02 2k33A9 THR 28 HA 0.01 0.12 0.40 -0.75 4.39 4.17 2k33A9 THR 28 HB -0.01 0.03 -0.05 -0.04 4.32 4.25 2k33A9 THR 28 HG23 0.01 0.01 -0.05 -0.04 1.22 1.15 2k33A9 LEU 29 H 0.02 0.56 0.42 -0.55 8.37 8.82 2k33A9 LEU 29 HA -0.09 0.40 0.55 -0.75 4.35 4.45 2k33A9 LEU 29 HB2 0.20 -0.01 -0.06 -0.04 1.64 1.73 2k33A9 LEU 29 HB3 -0.15 -0.06 -0.07 -0.04 1.64 1.32 2k33A9 LEU 29 HG 0.03 0.17 -0.45 -0.04 1.64 1.36 2k33A9 LEU 29 HD13 0.07 -0.03 -0.10 -0.04 0.93 0.83 2k33A9 LEU 29 HD23 0.07 0.02 -0.02 -0.04 0.89 0.92 2k33A9 PHE 30 H 0.11 0.39 0.33 -0.55 8.34 8.62 2k33A9 PHE 30 HA 0.00 0.11 0.81 -0.75 4.62 4.78 2k33A9 PHE 30 HB2 -0.10 -0.01 -0.02 -0.04 3.15 2.98 2k33A9 PHE 30 HB3 -0.08 0.01 0.21 -0.04 3.06 3.16 2k33A9 PHE 30 HD2 -0.13 -0.00 -0.12 -0.04 7.28 6.98 2k33A9 PHE 30 HE2 -0.42 0.00 -0.13 -0.04 7.38 6.79 2k33A9 PHE 30 HZ -1.93 0.01 -0.17 -0.04 7.32 5.19 2k33A9 ILE 31 H 0.15 0.45 0.33 -0.55 8.25 8.63 2k33A9 ILE 31 HA 0.03 0.10 0.86 -0.75 4.18 4.41 2k33A9 ILE 31 HB -0.00 -0.23 0.08 -0.04 1.89 1.70 2k33A9 ILE 31 HG12 0.02 0.09 -0.07 -0.04 1.49 1.50 2k33A9 ILE 31 HG13 0.02 -0.13 -0.72 -0.04 1.21 0.34 2k33A9 ILE 31 HG23 -0.04 0.03 -0.21 -0.04 0.93 0.67 2k33A9 ILE 31 HD13 0.01 0.02 -0.16 -0.04 0.88 0.71 2k33A9 ILE 32 H -0.02 0.51 0.15 -0.55 8.25 8.35 2k33A9 ILE 32 HA -0.08 0.33 0.77 -0.75 4.18 4.44 2k33A9 ILE 32 HB -0.06 0.03 -0.04 -0.04 1.89 1.79 2k33A9 ILE 32 HG12 -0.11 -0.05 -0.37 -0.04 1.49 0.91 2k33A9 ILE 32 HG13 -0.06 0.07 -0.47 -0.04 1.21 0.71 2k33A9 ILE 32 HG23 -0.11 -0.05 -0.34 -0.04 0.93 0.39 2k33A9 ILE 32 HD13 -0.12 0.01 -0.11 -0.04 0.88 0.62 2k33A9 GLU 33 H -0.10 0.51 0.22 -0.55 8.60 8.68 2k33A9 GLU 33 HA 0.07 0.07 1.00 -0.75 4.29 4.68 2k33A9 GLU 33 HB2 0.14 0.16 -0.02 -0.04 2.09 2.33 2k33A9 GLU 33 HB3 -0.47 -0.06 -0.03 -0.04 1.99 1.39 2k33A9 GLU 33 HG2 -0.09 0.06 0.17 -0.04 2.34 2.44 2k33A9 GLU 33 HG3 0.01 0.09 0.06 -0.04 2.34 2.46 2k33A9 GLN 34 H 0.07 0.25 0.19 -0.55 8.47 8.43 2k33A9 GLN 34 HA 0.01 0.12 0.29 -0.75 4.36 4.03 2k33A9 GLN 34 HB2 0.05 0.28 0.19 -0.04 2.15 2.63 2k33A9 GLN 34 HB3 0.04 -0.18 0.15 -0.04 2.02 1.99 2k33A9 GLN 34 HG2 0.02 -0.05 0.09 -0.04 2.40 2.43 2k33A9 GLN 34 HG3 0.01 -0.08 0.02 -0.04 2.39 2.30 2k33A9 GLN 34 HE21 0.03 -0.02 -0.02 -0.04 6.97 6.93 2k33A9 GLN 34 HE22 0.02 -0.09 0.07 -0.04 7.69 7.64 2k33A9 ASP 35 H 0.07 0.20 0.36 -0.55 8.40 8.49 2k33A9 ASP 35 HA 0.11 0.24 0.80 -0.75 4.63 5.02 2k33A9 ASP 35 HB2 0.31 0.06 0.07 -0.04 2.71 3.10 2k33A9 ASP 35 HB3 0.14 -0.07 0.03 -0.04 2.70 2.75 2k33A9 GLN 36 H 0.06 -0.02 0.14 -0.55 8.47 8.11 2k33A9 GLN 36 HA 0.05 -0.00 0.40 -0.75 4.36 4.05 2k33A9 GLN 36 HB2 0.04 -0.13 0.06 -0.04 2.15 2.08 2k33A9 GLN 36 HB3 0.04 0.03 0.17 -0.04 2.02 2.22 2k33A9 GLN 36 HG2 0.05 0.07 0.07 -0.04 2.40 2.54 2k33A9 GLN 36 HG3 0.04 0.01 0.06 -0.04 2.39 2.45 2k33A9 GLN 36 HE21 0.02 0.02 0.06 -0.04 6.97 7.04 2k33A9 GLN 36 HE22 0.02 -0.00 0.09 -0.04 7.69 7.76 2k33A9 ALA 37 H 0.04 0.10 0.20 -0.55 8.40 8.19 2k33A9 ALA 37 HA 0.04 0.17 0.49 -0.75 4.34 4.29 2k33A9 ALA 37 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 2k33A9 SER 38 H 0.06 -0.11 -0.80 -0.55 8.46 7.07 2k33A9 SER 38 HA 0.07 -0.09 0.32 -0.75 4.49 4.03 2k33A9 SER 38 HB2 0.16 0.38 -0.11 -0.04 3.95 4.34 2k33A9 SER 38 HB3 0.15 -0.29 0.05 -0.04 3.93 3.79 2k33A9 LYS 39 H 0.06 0.07 0.10 -0.55 8.42 8.09 2k33A9 LYS 39 HA 0.12 0.17 0.43 -0.75 4.32 4.29 2k33A9 LYS 39 HB2 0.01 -0.11 0.18 -0.04 1.87 1.91 2k33A9 LYS 39 HB3 0.02 0.09 0.00 -0.04 1.79 1.86 2k33A9 LYS 39 HG2 0.02 0.03 0.03 -0.04 1.46 1.50 2k33A9 LYS 39 HG3 0.04 0.07 0.02 -0.04 1.46 1.55 2k33A9 LYS 39 HD2 0.05 -0.01 -0.11 -0.04 1.69 1.58 2k33A9 LYS 39 HD3 0.03 -0.08 0.10 -0.04 1.68 1.69 2k33A9 LYS 39 HE2 0.03 -0.03 0.01 -0.04 2.99 2.96 2k33A9 LYS 39 HE3 0.02 0.04 0.02 -0.04 2.99 3.02 2k33A9 ASP 40 H -0.06 0.00 0.04 -0.55 8.40 7.83 2k33A9 ASP 40 HA -0.56 0.22 0.58 -0.75 4.63 4.12 2k33A9 ASP 40 HB2 -0.14 -0.08 0.06 -0.04 2.71 2.51 2k33A9 ASP 40 HB3 -0.24 -0.01 -0.14 -0.04 2.70 2.26 2k33A9 PHE 41 H 0.03 -0.16 -0.52 -0.55 8.34 7.14 2k33A9 PHE 41 HA 0.02 -0.07 0.28 -0.75 4.62 4.09 2k33A9 PHE 41 HB2 0.03 -0.03 0.05 -0.04 3.15 3.16 2k33A9 PHE 41 HB3 0.02 0.23 0.01 -0.04 3.06 3.28 2k33A9 PHE 41 HD2 0.03 0.09 -0.14 -0.04 7.28 7.21 2k33A9 PHE 41 HE2 0.02 -0.02 0.03 -0.04 7.38 7.37 2k33A9 PHE 41 HZ 0.01 -0.07 -0.00 -0.04 7.32 7.22 2k33A9 ASN 42 H 0.03 -0.02 -0.04 -0.55 8.53 7.95 2k33A9 ASN 42 HA 0.01 0.33 0.84 -0.75 4.76 5.19 2k33A9 ASN 42 HB2 -0.03 0.02 0.06 -0.04 2.88 2.88 2k33A9 ASN 42 HB3 -0.07 0.02 -0.15 -0.04 2.79 2.55 2k33A9 ASN 42 HD21 0.01 0.00 -0.06 -0.04 7.03 6.94 2k33A9 ASN 42 HD22 0.01 0.00 -0.06 -0.04 7.74 7.65 2k33A9 ARG 43 H 0.01 0.20 0.00 -0.55 8.46 8.12 2k33A9 ARG 43 HA 0.05 0.21 0.86 -0.75 4.34 4.71 2k33A9 ARG 43 HB2 0.06 -0.03 0.17 -0.04 1.90 2.06 2k33A9 ARG 43 HB3 0.11 0.10 -0.05 -0.04 1.80 1.92 2k33A9 ARG 43 HG2 0.03 -0.00 -0.03 -0.04 1.67 1.62 2k33A9 ARG 43 HG3 0.01 0.01 0.03 -0.04 1.67 1.68 2k33A9 ARG 43 HD2 0.00 -0.05 -0.04 -0.04 3.22 3.10 2k33A9 ARG 43 HD3 0.13 0.04 -0.07 -0.04 3.22 3.28 2k33A9 SER 44 H 0.01 0.19 -0.25 -0.55 8.46 7.87 2k33A9 SER 44 HA -0.01 0.20 0.66 -0.75 4.49 4.58 2k33A9 SER 44 HB2 -0.02 -0.01 0.01 -0.04 3.95 3.90 2k33A9 SER 44 HB3 -0.01 -0.01 0.03 -0.04 3.93 3.90 2k33A9 LYS 45 H 0.01 0.05 -0.69 -0.55 8.42 7.23 2k33A9 LYS 45 HA -0.01 0.11 0.45 -0.75 4.32 4.11 2k33A9 LYS 45 HB2 0.00 -0.00 0.08 -0.04 1.87 1.91 2k33A9 LYS 45 HB3 -0.01 0.04 0.04 -0.04 1.79 1.81 2k33A9 LYS 45 HG2 0.00 -0.10 -0.06 -0.04 1.46 1.27 2k33A9 LYS 45 HG3 0.01 0.06 0.01 -0.04 1.46 1.50 2k33A9 LYS 45 HD2 -0.03 0.09 0.11 -0.04 1.69 1.82 2k33A9 LYS 45 HD3 -0.03 0.03 0.02 -0.04 1.68 1.66 2k33A9 LYS 45 HE2 -0.03 -0.35 0.01 -0.04 2.99 2.57 2k33A9 LYS 45 HE3 0.00 0.08 -0.06 -0.04 2.99 2.97 2k33A9 ALA 46 H 0.00 0.08 -0.14 -0.55 8.40 7.79 2k33A9 ALA 46 HA -0.04 0.09 0.36 -0.75 4.34 4.00 2k33A9 ALA 46 HB3 -0.01 0.04 0.03 -0.04 1.41 1.43 2k33A9 LEU 47 H -0.00 0.29 0.10 -0.55 8.37 8.21 2k33A9 LEU 47 HA 0.08 0.12 0.82 -0.75 4.35 4.61 2k33A9 LEU 47 HB2 0.11 0.02 -0.04 -0.04 1.64 1.69 2k33A9 LEU 47 HB3 0.07 0.04 0.05 -0.04 1.64 1.76 2k33A9 LEU 47 HG 0.04 -0.03 0.04 -0.04 1.64 1.65 2k33A9 LEU 47 HD13 0.06 -0.00 0.03 -0.04 0.93 0.97 2k33A9 LEU 47 HD23 0.04 0.00 -0.28 -0.04 0.89 0.61 2k33A9 PHE 48 H 0.15 0.00 0.20 -0.55 8.34 8.15 2k33A9 PHE 48 HA 0.00 0.07 0.38 -0.75 4.62 4.31 2k33A9 PHE 48 HB2 0.00 0.02 -0.52 -0.04 3.15 2.61 2k33A9 PHE 48 HB3 0.00 -0.01 -0.12 -0.04 3.06 2.89 2k33A9 PHE 48 HD2 -0.00 0.01 0.07 -0.04 7.28 7.33 2k33A9 PHE 48 HE2 -0.00 -0.02 0.03 -0.04 7.38 7.35 2k33A9 PHE 48 HZ -0.00 -0.01 0.02 -0.04 7.32 7.29 2k33A9 SER 49 H 0.12 -0.05 0.16 -0.55 8.46 8.14 2k33A9 SER 49 HA 0.04 0.07 0.35 -0.75 4.49 4.19 2k33A9 SER 49 HB2 0.05 -0.08 0.13 -0.04 3.95 4.01 2k33A9 SER 49 HB3 0.02 0.16 -0.09 -0.04 3.93 3.98 2k33A9 GLN 50 H -0.00 0.10 0.15 -0.55 8.47 8.17 2k33A9 GLN 50 HA -0.05 0.04 0.44 -0.75 4.36 4.04 2k33A9 GLN 50 HB2 -0.02 0.04 0.03 -0.04 2.15 2.16 2k33A9 GLN 50 HB3 -0.02 0.02 0.15 -0.04 2.02 2.13 2k33A9 GLN 50 HG2 -0.00 -0.07 0.12 -0.04 2.40 2.42 2k33A9 GLN 50 HG3 -0.00 0.05 0.03 -0.04 2.39 2.43 2k33A9 GLN 50 HE21 0.01 -0.10 0.10 -0.04 6.97 6.93 2k33A9 GLN 50 HE22 0.01 0.04 0.05 -0.04 7.69 7.74 2k33A9 SER 51 H -0.04 0.14 0.24 -0.55 8.46 8.26 2k33A9 SER 51 HA -0.01 0.00 0.29 -0.75 4.49 4.02 2k33A9 SER 51 HB2 -0.00 0.13 0.11 -0.04 3.95 4.15 2k33A9 SER 51 HB3 -0.00 -0.02 0.08 -0.04 3.93 3.95 2k33A9 ALA 52 H 0.01 0.40 -0.24 -0.55 8.40 8.02 2k33A9 ALA 52 HA 0.02 0.16 0.44 -0.75 4.34 4.21 2k33A9 ALA 52 HB3 0.04 0.04 -0.00 -0.04 1.41 1.44 2k33A9 ILE 53 H 0.03 0.11 0.02 -0.55 8.25 7.86 2k33A9 ILE 53 HA 0.07 0.21 0.91 -0.75 4.18 4.61 2k33A9 ILE 53 HB 0.05 -0.01 0.04 -0.04 1.89 1.94 2k33A9 ILE 53 HG12 0.06 0.14 -0.29 -0.04 1.49 1.36 2k33A9 ILE 53 HG13 0.06 -0.11 -0.07 -0.04 1.21 1.05 2k33A9 ILE 53 HG23 0.10 -0.00 -0.11 -0.04 0.93 0.88 2k33A9 ILE 53 HD13 0.08 0.02 -0.04 -0.04 0.88 0.90 2k33A9 SER 54 H 0.09 0.22 0.02 -0.55 8.46 8.24 2k33A9 SER 54 HA -0.00 0.18 0.86 -0.75 4.49 4.77 2k33A9 SER 54 HB2 0.04 0.08 -0.02 -0.04 3.95 4.01 2k33A9 SER 54 HB3 0.02 -0.09 0.03 -0.04 3.93 3.86 2k33A9 GLN 55 H -0.08 0.26 0.06 -0.55 8.47 8.16 2k33A9 GLN 55 HA -0.53 0.07 0.34 -0.75 4.36 3.49 2k33A9 GLN 55 HB2 -0.12 0.02 0.02 -0.04 2.15 2.03 2k33A9 GLN 55 HB3 -0.28 0.09 0.06 -0.04 2.02 1.85 2k33A9 GLN 55 HG2 -0.23 0.07 0.02 -0.04 2.40 2.22 2k33A9 GLN 55 HG3 -0.30 -0.05 0.03 -0.04 2.39 2.02 2k33A9 GLN 55 HE21 -0.08 0.04 0.01 -0.04 6.97 6.90 2k33A9 GLN 55 HE22 -0.05 0.02 0.02 -0.04 7.69 7.64 2k33A9 LYS 56 H -0.01 -0.05 -0.63 -0.55 8.42 7.18 2k33A9 LYS 56 HA 0.01 0.06 0.32 -0.75 4.32 3.96 2k33A9 LYS 56 HB2 0.03 -0.02 -0.00 -0.04 1.87 1.84 2k33A9 LYS 56 HB3 0.02 0.05 0.00 -0.04 1.79 1.83 2k33A9 LYS 56 HG2 -0.00 0.00 0.02 -0.04 1.46 1.44 2k33A9 LYS 56 HG3 -0.00 -0.07 0.00 -0.04 1.46 1.35 2k33A9 LYS 56 HD2 -0.00 -0.00 -0.00 -0.04 1.69 1.64 2k33A9 LYS 56 HD3 0.01 0.03 -0.01 -0.04 1.68 1.67 2k33A9 LYS 56 HE2 0.01 0.03 0.01 -0.04 2.99 3.00 2k33A9 LYS 56 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 2k33A9 GLU 57 H 0.10 0.30 -0.19 -0.55 8.60 8.27 2k33A9 GLU 57 HA 0.12 0.19 0.61 -0.75 4.29 4.45 2k33A9 GLU 57 HB2 0.05 -0.06 -0.02 -0.04 2.09 2.02 2k33A9 GLU 57 HB3 0.04 -0.01 0.18 -0.04 1.99 2.16 2k33A9 GLU 57 HG2 0.04 0.15 0.02 -0.04 2.34 2.51 2k33A9 GLU 57 HG3 0.04 -0.17 -0.67 -0.04 2.34 1.51 2k33A9 TYR 58 H 0.33 0.16 0.03 -0.55 8.29 8.26 2k33A9 TYR 58 HA 0.01 -0.03 0.36 -0.75 4.56 4.15 2k33A9 TYR 58 HB2 0.02 -0.07 0.05 -0.04 3.06 3.02 2k33A9 TYR 58 HB3 0.02 -0.06 -0.39 -0.04 2.98 2.50 2k33A9 TYR 58 HD2 0.02 -0.01 -0.07 -0.04 7.15 7.04 2k33A9 TYR 58 HE2 0.03 0.02 -0.10 -0.04 6.85 6.76 2k33A9 ASP 59 H -0.05 0.05 0.20 -0.55 8.40 8.05 2k33A9 ASP 59 HA -0.31 0.33 0.93 -0.75 4.63 4.83 2k33A9 ASP 59 HB2 -0.06 0.14 0.04 -0.04 2.71 2.78 2k33A9 ASP 59 HB3 -0.07 -0.14 0.08 -0.04 2.70 2.53 2k33A9 SER 60 H -0.16 0.23 0.18 -0.55 8.46 8.16 2k33A9 SER 60 HA -0.14 0.16 0.68 -0.75 4.49 4.43 2k33A9 SER 60 HB2 -0.11 0.00 0.13 -0.04 3.95 3.93 2k33A9 SER 60 HB3 -0.06 0.09 0.03 -0.04 3.93 3.95 2k33A9 SER 61 H -0.07 0.02 -0.13 -0.55 8.46 7.73 2k33A9 SER 61 HA -0.02 0.14 0.33 -0.75 4.49 4.18 2k33A9 SER 61 HB2 -0.01 0.06 -0.08 -0.04 3.95 3.88 2k33A9 SER 61 HB3 -0.02 0.05 0.08 -0.04 3.93 3.99 2k33A9 LEU 62 H -0.02 0.07 -0.52 -0.55 8.37 7.35 2k33A9 LEU 62 HA 0.00 0.13 0.47 -0.75 4.35 4.20 2k33A9 LEU 62 HB2 0.04 -0.02 0.04 -0.04 1.64 1.66 2k33A9 LEU 62 HB3 0.03 -0.01 0.02 -0.04 1.64 1.63 2k33A9 LEU 62 HG 0.04 0.05 -0.03 -0.04 1.64 1.65 2k33A9 LEU 62 HD13 0.13 -0.02 -0.14 -0.04 0.93 0.85 2k33A9 LEU 62 HD23 0.12 -0.02 0.05 -0.04 0.89 1.00 2k33A9 ALA 63 H -0.02 0.28 -0.45 -0.55 8.40 7.67 2k33A9 ALA 63 HA -0.01 0.03 0.89 -0.75 4.34 4.50 2k33A9 ALA 63 HB3 0.03 0.00 0.07 -0.04 1.41 1.47 2k33A9 THR 64 H -0.09 0.10 0.07 -0.55 8.28 7.81 2k33A9 THR 64 HA -0.11 0.31 0.83 -0.75 4.39 4.67 2k33A9 THR 64 HB -0.88 0.00 0.14 -0.04 4.32 3.54 2k33A9 THR 64 HG23 -0.08 0.06 -0.21 -0.04 1.22 0.96 2k33A9 LEU 65 H -0.04 0.14 -0.20 -0.55 8.37 7.73 2k33A9 LEU 65 HA 0.02 0.02 0.23 -0.75 4.35 3.86 2k33A9 LEU 65 HB2 0.10 0.08 0.01 -0.04 1.64 1.79 2k33A9 LEU 65 HB3 0.06 0.07 0.01 -0.04 1.64 1.73 2k33A9 LEU 65 HG 0.03 -0.13 -0.43 -0.04 1.64 1.07 2k33A9 LEU 65 HD13 0.23 0.02 -0.27 -0.04 0.93 0.87 2k33A9 LEU 65 HD23 0.06 0.02 -0.10 -0.04 0.89 0.82 2k33A9 ASP 66 H -0.11 -0.18 -0.74 -0.55 8.40 6.82 2k33A9 ASP 66 HA -0.07 -0.04 0.29 -0.75 4.63 4.05 2k33A9 ASP 66 HB2 0.01 0.07 -0.34 -0.04 2.71 2.42 2k33A9 ASP 66 HB3 0.01 0.02 0.03 -0.04 2.70 2.71 2k33A9 HIS 67 H -0.09 0.05 0.05 -0.55 8.41 7.88 2k33A9 HIS 67 HA 0.00 0.10 0.75 -0.75 4.63 4.73 2k33A9 HIS 67 HB2 0.01 -0.05 0.08 -0.04 3.26 3.26 2k33A9 HIS 67 HB3 0.00 -0.03 -0.13 -0.04 3.20 3.00 2k33A9 HIS 67 HD2 0.01 0.00 -0.22 -0.04 6.97 6.72 2k33A9 HIS 67 HE1 0.01 -0.01 -0.03 -0.04 7.75 7.67 2k33A9 THR 68 H 0.07 0.49 0.35 -0.55 8.28 8.64 2k33A9 THR 68 HA 0.03 0.12 0.77 -0.75 4.39 4.56 2k33A9 THR 68 HB 0.00 -0.01 0.16 -0.04 4.32 4.43 2k33A9 THR 68 HG23 -0.01 -0.01 -0.12 -0.04 1.22 1.04 2k33A9 GLU 69 H 0.03 0.22 0.16 -0.55 8.60 8.46 2k33A9 GLU 69 HA 0.03 -0.02 0.58 -0.75 4.29 4.12 2k33A9 GLU 69 HB2 0.02 0.01 0.06 -0.04 2.09 2.14 2k33A9 GLU 69 HB3 0.02 0.04 0.03 -0.04 1.99 2.04 2k33A9 GLU 69 HG2 0.04 -0.03 -0.03 -0.04 2.34 2.28 2k33A9 GLU 69 HG3 0.03 0.06 0.11 -0.04 2.34 2.49 2k33A9 ILE 70 H 0.04 0.50 0.24 -0.55 8.25 8.48 2k33A9 ILE 70 HA 0.00 0.11 0.55 -0.75 4.18 4.09 2k33A9 ILE 70 HB 0.16 -0.19 -0.00 -0.04 1.89 1.81 2k33A9 ILE 70 HG12 -0.05 0.05 -0.18 -0.04 1.49 1.27 2k33A9 ILE 70 HG13 -0.02 0.02 -0.15 -0.04 1.21 1.02 2k33A9 ILE 70 HG23 0.04 0.02 -0.32 -0.04 0.93 0.64 2k33A9 ILE 70 HD13 0.02 -0.00 -0.24 -0.04 0.88 0.61 2k33A9 LYS 71 H -0.01 0.27 0.12 -0.55 8.42 8.24 2k33A9 LYS 71 HA 0.01 0.24 0.78 -0.75 4.32 4.59 2k33A9 LYS 71 HB2 -0.01 -0.10 -0.52 -0.04 1.87 1.20 2k33A9 LYS 71 HB3 -0.00 -0.02 -0.38 -0.04 1.79 1.35 2k33A9 LYS 71 HG2 -0.02 -0.01 0.07 -0.04 1.46 1.46 2k33A9 LYS 71 HG3 -0.03 0.05 -0.08 -0.04 1.46 1.35 2k33A9 LYS 71 HD2 -0.02 -0.02 -0.02 -0.04 1.69 1.60 2k33A9 LYS 71 HD3 -0.01 0.11 -0.04 -0.04 1.68 1.70 2k33A9 LYS 71 HE2 -0.00 -0.03 -0.01 -0.04 2.99 2.91 2k33A9 LYS 71 HE3 -0.00 0.11 -0.02 -0.04 2.99 3.03 2k33A9 ALA 72 H -0.00 0.57 0.12 -0.55 8.40 8.55 2k33A9 ALA 72 HA -0.08 0.06 0.32 -0.75 4.34 3.89 2k33A9 ALA 72 HB3 -0.01 0.00 0.05 -0.04 1.41 1.42 2k33A9 PRO 73 HA -0.30 0.11 0.46 -0.51 4.44 4.20 2k33A9 PRO 73 HB2 -1.69 0.01 -0.02 -0.04 2.28 0.53 2k33A9 PRO 73 HB3 -0.49 0.05 0.13 -0.04 2.02 1.66 2k33A9 PRO 73 HG2 -1.30 0.03 0.03 -0.04 2.03 0.76 2k33A9 PRO 73 HG3 -0.50 0.11 0.06 -0.04 2.03 1.66 2k33A9 PRO 73 HD2 -0.21 0.07 0.16 -0.04 3.68 3.66 2k33A9 PRO 73 HD3 -0.22 0.15 0.18 -0.04 3.65 3.72 2k33A9 PHE 74 H -0.34 0.22 -0.16 -0.55 8.34 7.51 2k33A9 PHE 74 HA 0.01 -0.02 0.30 -0.75 4.62 4.16 2k33A9 PHE 74 HB2 0.01 0.08 -0.07 -0.04 3.15 3.13 2k33A9 PHE 74 HB3 0.01 0.09 0.09 -0.04 3.06 3.20 2k33A9 PHE 74 HD2 0.00 0.08 -0.19 -0.04 7.28 7.13 2k33A9 PHE 74 HE2 -0.00 0.01 -0.09 -0.04 7.38 7.25 2k33A9 PHE 74 HZ -0.01 0.02 -0.05 -0.04 7.32 7.24 2k33A9 ASP 75 H 0.16 0.06 -0.06 -0.55 8.40 8.01 2k33A9 ASP 75 HA 0.09 0.08 -0.07 -0.75 4.63 3.97 2k33A9 ASP 75 HB2 0.05 0.16 0.15 -0.04 2.71 3.03 2k33A9 ASP 75 HB3 0.06 -0.14 0.16 -0.04 2.70 2.74 2k33A9 GLY 76 H 0.08 0.23 0.21 -0.55 8.43 8.40 2k33A9 GLY 76 HA2 0.06 0.23 0.46 -0.51 4.01 4.25 2k33A9 GLY 76 HA3 0.11 0.03 0.33 -0.51 4.01 3.97 2k33A9 THR 77 H 0.06 0.44 0.18 -0.55 8.28 8.41 2k33A9 THR 77 HA 0.05 0.20 1.08 -0.75 4.39 4.97 2k33A9 THR 77 HB 0.04 -0.01 0.17 -0.04 4.32 4.48 2k33A9 THR 77 HG23 0.04 0.02 -0.18 -0.04 1.22 1.06 2k33A9 ILE 78 H 0.08 0.32 0.21 -0.55 8.25 8.31 2k33A9 ILE 78 HA 0.09 0.01 0.52 -0.75 4.18 4.04 2k33A9 ILE 78 HB 0.12 -0.09 0.01 -0.04 1.89 1.89 2k33A9 ILE 78 HG12 0.25 0.16 -0.18 -0.04 1.49 1.68 2k33A9 ILE 78 HG13 0.09 -0.05 -0.21 -0.04 1.21 1.00 2k33A9 ILE 78 HG23 0.24 0.10 0.07 -0.04 0.93 1.29 2k33A9 ILE 78 HD13 0.09 -0.02 -0.14 -0.04 0.88 0.77 2k33A9 GLY 79 H 0.10 0.37 0.19 -0.55 8.43 8.54 2k33A9 GLY 79 HA2 0.09 0.08 0.78 -0.51 4.01 4.45 2k33A9 GLY 79 HA3 0.09 0.06 0.51 -0.51 4.01 4.16 2k33A9 ASP 80 H 0.11 0.17 0.21 -0.55 8.40 8.34 2k33A9 ASP 80 HA 0.30 0.12 0.88 -0.75 4.63 5.17 2k33A9 ASP 80 HB2 0.08 -0.04 0.05 -0.04 2.71 2.76 2k33A9 ASP 80 HB3 0.08 0.03 0.11 -0.04 2.70 2.89 2k33A9 ALA 81 H 0.47 0.07 0.11 -0.55 8.40 8.51 2k33A9 ALA 81 HA 0.07 0.07 0.34 -0.75 4.34 4.06 2k33A9 ALA 81 HB3 0.33 0.00 0.03 -0.04 1.41 1.74 2k33A9 LEU 82 H -0.02 0.12 0.25 -0.55 8.37 8.18 2k33A9 LEU 82 HA 0.03 0.18 0.95 -0.75 4.35 4.76 2k33A9 LEU 82 HB2 0.00 -0.06 0.15 -0.04 1.64 1.69 2k33A9 LEU 82 HB3 -0.01 0.18 0.18 -0.04 1.64 1.94 2k33A9 LEU 82 HG -0.05 -0.12 -0.09 -0.04 1.64 1.34 2k33A9 LEU 82 HD13 -0.01 -0.04 -0.09 -0.04 0.93 0.75 2k33A9 LEU 82 HD23 -0.05 0.01 -0.02 -0.04 0.89 0.79 2k33A9 VAL 83 H -0.01 -0.11 0.16 -0.55 8.24 7.72 2k33A9 VAL 83 HA 0.00 0.24 0.87 -0.75 4.13 4.49 2k33A9 VAL 83 HB -0.02 -0.01 0.19 -0.04 2.12 2.23 2k33A9 VAL 83 HG13 -0.06 0.02 -0.07 -0.04 0.97 0.82 2k33A9 VAL 83 HG23 -0.07 -0.01 -0.07 -0.04 0.95 0.77 2k33A9 ASN 84 H 0.01 0.18 0.16 -0.55 8.53 8.34 2k33A9 ASN 84 HA 0.06 0.19 0.85 -0.75 4.76 5.10 2k33A9 ASN 84 HB2 0.02 -0.01 -0.00 -0.04 2.88 2.85 2k33A9 ASN 84 HB3 0.03 0.05 0.06 -0.04 2.79 2.89 2k33A9 ASN 84 HD21 0.02 -0.15 -0.40 -0.04 7.03 6.46 2k33A9 ASN 84 HD22 0.03 0.05 -0.22 -0.04 7.74 7.56 2k33A9 ILE 85 H 0.05 0.14 0.10 -0.55 8.25 7.98 2k33A9 ILE 85 HA 0.03 0.02 0.46 -0.75 4.18 3.93 2k33A9 ILE 85 HB 0.03 0.01 0.02 -0.04 1.89 1.92 2k33A9 ILE 85 HG12 0.07 -0.03 -0.25 -0.04 1.49 1.25 2k33A9 ILE 85 HG13 0.07 -0.02 -0.05 -0.04 1.21 1.17 2k33A9 ILE 85 HG23 0.01 0.02 -0.27 -0.04 0.93 0.66 2k33A9 ILE 85 HD13 0.04 0.04 -0.10 -0.04 0.88 0.81 2k33A9 GLY 86 H 0.01 0.36 0.14 -0.55 8.43 8.39 2k33A9 GLY 86 HA2 0.01 0.08 0.33 -0.51 4.01 3.92 2k33A9 GLY 86 HA3 0.01 0.12 0.64 -0.51 4.01 4.28 2k33A9 ASP 87 H 0.01 0.12 -0.08 -0.55 8.40 7.90 2k33A9 ASP 87 HA 0.05 0.15 0.96 -0.75 4.63 5.03 2k33A9 ASP 87 HB2 0.02 0.09 -0.03 -0.04 2.71 2.74 2k33A9 ASP 87 HB3 0.01 0.06 0.04 -0.04 2.70 2.77 2k33A9 TYR 88 H 0.15 0.12 0.17 -0.55 8.29 8.18 2k33A9 TYR 88 HA -0.02 0.07 0.58 -0.75 4.56 4.45 2k33A9 TYR 88 HB2 -0.01 0.00 0.14 -0.04 3.06 3.15 2k33A9 TYR 88 HB3 -0.01 -0.04 0.06 -0.04 2.98 2.94 2k33A9 TYR 88 HD2 -0.01 -0.06 -0.16 -0.04 7.15 6.88 2k33A9 TYR 88 HE2 -0.01 -0.09 -0.12 -0.04 6.85 6.60 2k33A9 VAL 89 H -1.03 0.91 0.46 -0.55 8.24 8.04 2k33A9 VAL 89 HA -0.10 0.06 0.68 -0.75 4.13 4.02 2k33A9 VAL 89 HB -0.16 0.03 0.09 -0.04 2.12 2.04 2k33A9 VAL 89 HG13 -0.11 0.05 -0.11 -0.04 0.97 0.76 2k33A9 VAL 89 HG23 -0.24 0.03 -0.18 -0.04 0.95 0.52 2k33A9 SER 90 H -0.08 0.10 0.06 -0.55 8.46 8.00 2k33A9 SER 90 HA -0.07 0.15 0.69 -0.75 4.49 4.51 2k33A9 SER 90 HB2 -0.00 0.07 0.00 -0.04 3.95 3.98 2k33A9 SER 90 HB3 -0.02 -0.19 0.00 -0.04 3.93 3.68 2k33A9 ALA 91 H -0.03 0.08 0.02 -0.55 8.40 7.92 2k33A9 ALA 91 HA -0.06 0.21 0.05 -0.75 4.34 3.79 2k33A9 ALA 91 HB3 -0.03 0.01 -0.01 -0.04 1.41 1.34 2k33A9 SER 92 H -0.04 0.06 0.04 -0.55 8.46 7.97 2k33A9 SER 92 HA -0.06 0.33 0.70 -0.75 4.49 4.70 2k33A9 SER 92 HB2 -0.04 0.10 -0.01 -0.04 3.95 3.95 2k33A9 SER 92 HB3 -0.03 -0.07 0.02 -0.04 3.93 3.81 2k33A9 THR 93 H -0.04 -0.07 -0.29 -0.55 8.28 7.33 2k33A9 THR 93 HA -0.03 0.18 0.42 -0.75 4.39 4.20 2k33A9 THR 93 HB -0.02 -0.02 -0.11 -0.04 4.32 4.14 2k33A9 THR 93 HG23 -0.02 0.03 0.02 -0.04 1.22 1.21 2k33A9 THR 94 H -0.07 0.13 -0.64 -0.55 8.28 7.15 2k33A9 THR 94 HA -0.07 0.14 0.71 -0.75 4.39 4.43 2k33A9 THR 94 HB -0.11 0.29 0.12 -0.04 4.32 4.57 2k33A9 THR 94 HG23 -0.14 0.01 -0.09 -0.04 1.22 0.96 2k33A9 GLU 95 H -0.07 0.25 -0.05 -0.55 8.60 8.18 2k33A9 GLU 95 HA -0.13 0.25 0.62 -0.75 4.29 4.28 2k33A9 GLU 95 HB2 -0.07 -0.01 -0.02 -0.04 2.09 1.95 2k33A9 GLU 95 HB3 -0.06 0.05 -0.13 -0.04 1.99 1.80 2k33A9 GLU 95 HG2 -0.04 0.06 -0.03 -0.04 2.34 2.28 2k33A9 GLU 95 HG3 -0.06 -0.04 0.03 -0.04 2.34 2.23 2k33A9 LEU 96 H -0.22 0.31 -0.32 -0.55 8.37 7.59 2k33A9 LEU 96 HA -0.17 -0.04 0.33 -0.75 4.35 3.72 2k33A9 LEU 96 HB2 -0.59 -0.04 -0.01 -0.04 1.64 0.96 2k33A9 LEU 96 HB3 -0.33 -0.01 0.07 -0.04 1.64 1.33 2k33A9 LEU 96 HG -0.49 0.13 0.18 -0.04 1.64 1.42 2k33A9 LEU 96 HD13 -1.75 -0.00 -0.05 -0.04 0.93 -0.92 2k33A9 LEU 96 HD23 -0.32 0.04 0.03 -0.04 0.89 0.61 2k33A9 VAL 97 H -0.38 0.26 -0.04 -0.55 8.24 7.54 2k33A9 VAL 97 HA -0.08 0.27 0.83 -0.75 4.13 4.40 2k33A9 VAL 97 HB -0.19 -0.12 -0.31 -0.04 2.12 1.47 2k33A9 VAL 97 HG13 -0.26 -0.01 -0.20 -0.04 0.97 0.46 2k33A9 VAL 97 HG23 0.09 0.00 -0.40 -0.04 0.95 0.59 2k33A9 ARG 98 H -0.02 0.23 0.17 -0.55 8.46 8.29 2k33A9 ARG 98 HA -0.03 -0.06 1.11 -0.75 4.34 4.61 2k33A9 ARG 98 HB2 -0.01 0.33 0.09 -0.04 1.90 2.27 2k33A9 ARG 98 HB3 -0.03 -0.05 -0.06 -0.04 1.80 1.62 2k33A9 ARG 98 HG2 0.00 -0.09 0.08 -0.04 1.67 1.62 2k33A9 ARG 98 HG3 0.01 0.04 -0.26 -0.04 1.67 1.43 2k33A9 ARG 98 HD2 -0.00 0.15 -0.12 -0.04 3.22 3.20 2k33A9 ARG 98 HD3 -0.01 -0.04 -0.08 -0.04 3.22 3.05 2k33A9 VAL 99 H 0.02 0.37 0.20 -0.55 8.24 8.29 2k33A9 VAL 99 HA 0.05 0.23 1.07 -0.75 4.13 4.74 2k33A9 VAL 99 HB 0.07 -0.10 -0.53 -0.04 2.12 1.53 2k33A9 VAL 99 HG13 0.05 -0.03 -0.28 -0.04 0.97 0.67 2k33A9 VAL 99 HG23 0.11 0.01 -0.30 -0.04 0.95 0.73 2k33A9 THR 100 H 0.05 0.74 0.37 -0.55 8.28 8.88 2k33A9 THR 100 HA 0.02 0.15 0.96 -0.75 4.39 4.77 2k33A9 THR 100 HB 0.01 -0.05 0.17 -0.04 4.32 4.41 2k33A9 THR 100 HG23 0.02 0.05 -0.18 -0.04 1.22 1.08 2k33A9 ASN 101 H 0.01 0.14 0.17 -0.55 8.53 8.30 2k33A9 ASN 101 HA 0.00 0.04 0.38 -0.75 4.76 4.42 2k33A9 ASN 101 HB2 0.02 -0.05 -0.33 -0.04 2.88 2.47 2k33A9 ASN 101 HB3 0.02 0.05 0.41 -0.04 2.79 3.22 2k33A9 ASN 101 HD21 0.01 0.01 0.03 -0.04 7.03 7.04 2k33A9 ASN 101 HD22 0.01 -0.02 -0.01 -0.04 7.74 7.68 2k33A9 LEU 102 H -0.02 0.11 0.09 -0.55 8.37 8.01 2k33A9 LEU 102 HA -0.08 0.22 0.72 -0.75 4.35 4.46 2k33A9 LEU 102 HB2 0.00 -0.08 -0.24 -0.04 1.64 1.28 2k33A9 LEU 102 HB3 -0.15 0.05 -0.00 -0.04 1.64 1.49 2k33A9 LEU 102 HG 0.13 -0.05 -0.14 -0.04 1.64 1.53 2k33A9 LEU 102 HD13 -0.55 -0.00 0.01 -0.04 0.93 0.35 2k33A9 LEU 102 HD23 0.09 0.04 -0.17 -0.04 0.89 0.81 2k33A9 ASN 103 H -0.26 0.09 0.07 -0.55 8.53 7.88 2k33A9 ASN 103 HA -0.08 0.07 0.33 -0.75 4.76 4.33 2k33A9 ASN 103 HB2 -0.22 -0.04 0.00 -0.04 2.88 2.59 2k33A9 ASN 103 HB3 -0.09 0.08 -0.03 -0.04 2.79 2.72 2k33A9 ASN 103 HD21 -0.31 0.00 -0.01 -0.04 7.03 6.67 2k33A9 ASN 103 HD22 -0.19 -0.00 0.00 -0.04 7.74 7.51 2k33A9 PRO 104 HA 0.04 0.08 0.45 -0.51 4.44 4.49 2k33A9 PRO 104 HB2 0.21 0.03 0.07 -0.04 2.28 2.55 2k33A9 PRO 104 HB3 0.11 0.02 0.11 -0.04 2.02 2.22 2k33A9 PRO 104 HG2 0.04 0.02 0.14 -0.04 2.03 2.20 2k33A9 PRO 104 HG3 0.03 0.03 0.10 -0.04 2.03 2.14 2k33A9 PRO 104 HD2 -0.02 0.05 0.17 -0.04 3.68 3.84 2k33A9 PRO 104 HD3 -0.01 0.13 0.17 -0.04 3.65 3.90 2k33A9 ILE 105 H -0.10 0.24 0.23 -0.55 8.25 8.07 2k33A9 ILE 105 HA -0.02 0.05 0.54 -0.75 4.18 4.00 2k33A9 ILE 105 HB -0.15 0.02 0.11 -0.04 1.89 1.83 2k33A9 ILE 105 HG12 -0.05 0.16 -0.11 -0.04 1.49 1.44 2k33A9 ILE 105 HG13 -0.01 0.04 -0.08 -0.04 1.21 1.12 2k33A9 ILE 105 HG23 -0.07 -0.01 -0.15 -0.04 0.93 0.65 2k33A9 ILE 105 HD13 0.00 -0.02 -0.10 -0.04 0.88 0.72 2k33A9 TYR 106 H 0.06 0.21 0.09 -0.55 8.29 8.10 2k33A9 TYR 106 HA 0.00 0.06 0.59 -0.75 4.56 4.45 2k33A9 TYR 106 HB2 -0.00 0.03 -0.05 -0.04 3.06 3.00 2k33A9 TYR 106 HB3 -0.00 -0.05 -0.02 -0.04 2.98 2.87 2k33A9 TYR 106 HD2 -0.01 -0.03 -0.25 -0.04 7.15 6.82 2k33A9 TYR 106 HE2 -0.01 -0.05 -0.04 -0.04 6.85 6.72 2k33A9 ALA 107 H 0.06 0.18 -0.05 -0.55 8.40 8.04 2k33A9 ALA 107 HA 0.06 0.04 0.52 -0.75 4.34 4.21 2k33A9 ALA 107 HB3 0.03 0.01 0.02 -0.04 1.41 1.44 2k33A9 ASP 108 H 0.05 0.09 0.09 -0.55 8.40 8.09 2k33A9 ASP 108 HA 0.04 0.12 0.57 -0.75 4.63 4.61 2k33A9 ASP 108 HB2 0.04 -0.03 0.12 -0.04 2.71 2.79 2k33A9 ASP 108 HB3 0.03 0.12 0.06 -0.04 2.70 2.86 2k33A9 GLY 109 H 0.04 0.18 0.12 -0.55 8.43 8.22 2k33A9 GLY 109 HA2 0.02 0.19 0.67 -0.51 4.01 4.39 2k33A9 GLY 109 HA3 0.03 -0.03 0.31 -0.51 4.01 3.81 2k33A9 SER 110 H 0.02 0.09 0.12 -0.55 8.46 8.15 2k33A9 SER 110 HA 0.01 0.15 0.55 -0.75 4.49 4.44 2k33A9 SER 110 HB2 -0.00 0.02 -0.11 -0.04 3.95 3.82 2k33A9 SER 110 HB3 0.00 0.04 0.05 -0.04 3.93 3.99 2k33A9 HIS 111 H 0.02 -0.04 0.02 -0.55 8.41 7.86 2k33A9 HIS 111 HA -0.05 -0.06 0.39 -0.75 4.63 4.14 2k33A9 HIS 111 HB2 -0.05 -0.09 -0.36 -0.04 3.26 2.71 2k33A9 HIS 111 HB3 -0.11 0.17 0.24 -0.04 3.20 3.46 2k33A9 HIS 111 HD2 -0.22 0.17 -0.11 -0.04 6.97 6.76 2k33A9 HIS 111 HE1 -0.03 -0.01 -0.01 -0.04 7.75 7.66 2k33A9 HIS 112 H -0.08 0.02 0.07 -0.55 8.41 7.87 2k33A9 HIS 112 HA -0.08 0.24 0.68 -0.75 4.63 4.71 2k33A9 HIS 112 HB2 -0.07 -0.05 0.03 -0.04 3.26 3.14 2k33A9 HIS 112 HB3 -0.06 0.02 -0.04 -0.04 3.20 3.07 2k33A9 HIS 112 HD2 0.12 -0.11 0.08 -0.04 6.97 7.02 2k33A9 HIS 112 HE1 0.03 0.01 -0.03 -0.04 7.75 7.71 2k33A9 HIS 113 H 0.38 0.05 0.09 -0.55 8.41 8.39 2k33A9 HIS 113 HA 0.07 0.24 0.95 -0.75 4.63 5.14 2k33A9 HIS 113 HB2 0.12 -0.07 0.20 -0.04 3.26 3.47 2k33A9 HIS 113 HB3 0.08 0.03 0.04 -0.04 3.20 3.31 2k33A9 HIS 113 HD2 0.05 -0.04 -0.01 -0.04 6.97 6.92 2k33A9 HIS 113 HE1 0.02 -0.01 -0.04 -0.04 7.75 7.69 2k33A9 HIS 114 H 0.26 0.22 0.23 -0.55 8.41 8.57 2k33A9 HIS 114 HA -0.03 0.04 0.41 -0.75 4.63 4.30 2k33A9 HIS 114 HB2 -0.03 -0.02 -0.42 -0.04 3.26 2.75 2k33A9 HIS 114 HB3 -0.20 0.14 -0.03 -0.04 3.20 3.06 2k33A9 HIS 114 HD2 -0.36 -0.19 0.12 -0.04 6.97 6.50 2k33A9 HIS 114 HE1 -0.04 -0.02 0.03 -0.04 7.75 7.68 2k33A9 HIS 115 H -0.00 0.11 0.13 -0.55 8.41 8.10 2k33A9 HIS 115 HA 0.01 0.18 0.77 -0.75 4.63 4.83 2k33A9 HIS 115 HB2 0.03 -0.03 0.17 -0.04 3.26 3.40 2k33A9 HIS 115 HB3 -0.00 -0.02 0.05 -0.04 3.20 3.19 2k33A9 HIS 115 HD2 0.07 -0.02 0.03 -0.04 6.97 7.00 2k33A9 HIS 115 HE1 0.01 -0.01 -0.06 -0.04 7.75 7.65 2k33A9 HIS 116 H 0.31 0.17 0.06 -0.55 8.41 8.41 2k33A9 HIS 116 HA 0.01 0.28 0.73 -0.75 4.63 4.89 2k33A9 HIS 116 HB2 0.07 -0.01 0.06 -0.04 3.26 3.34 2k33A9 HIS 116 HB3 0.04 0.03 0.06 -0.04 3.20 3.28 2k33A9 HIS 116 HD2 -0.00 -0.00 -0.02 -0.04 6.97 6.90 2k33A9 HIS 116 HE1 0.04 0.01 -0.05 -0.04 7.75 7.70