============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 7 0.900 30.640 21.410 15.512 -99.200 -91.000 HIS 27 0.900 50.495 45.813 12.632 -99.200 -91.000 HIS 36 0.900 52.709 54.471 11.631 -99.200 -91.000 TRP 48 1.040 37.338 61.117 21.733 -99.200 -91.000 TRP6 48 1.020 38.745 61.291 23.628 -99.200 -91.000 HIS 49 0.900 42.636 64.115 22.289 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3cz3D1 SER 3 HA 0.00 -0.02 0.11 -0.75 4.49 3.83 3cz3D1 SER 3 HB2 0.00 -0.02 0.08 -0.04 3.95 3.97 3cz3D1 SER 3 HB3 0.00 -0.01 0.05 -0.04 3.93 3.94 3cz3D1 ILE 4 H 0.00 0.17 0.09 -0.55 8.25 7.96 3cz3D1 ILE 4 HA 0.00 0.15 0.95 -0.75 4.18 4.52 3cz3D1 ILE 4 HB 0.00 -0.02 0.00 -0.04 1.89 1.84 3cz3D1 ILE 4 HG12 0.00 0.03 -0.07 -0.04 1.49 1.41 3cz3D1 ILE 4 HG13 0.00 0.03 -0.01 -0.04 1.21 1.19 3cz3D1 ILE 4 HG23 0.00 0.02 0.06 -0.04 0.93 0.97 3cz3D1 ILE 4 HD13 0.00 -0.01 -0.01 -0.04 0.88 0.82 3cz3D1 GLU 5 H 0.00 0.13 0.12 -0.55 8.60 8.31 3cz3D1 GLU 5 HA 0.00 0.08 0.54 -0.75 4.29 4.16 3cz3D1 GLU 5 HB2 0.00 -0.00 0.12 -0.04 2.09 2.17 3cz3D1 GLU 5 HB3 0.00 -0.03 -0.05 -0.04 1.99 1.87 3cz3D1 GLU 5 HG2 0.00 0.01 -0.03 -0.04 2.34 2.28 3cz3D1 GLU 5 HG3 0.00 0.05 -0.04 -0.04 2.34 2.32 3cz3D1 ILE 6 H 0.01 0.17 0.10 -0.55 8.25 7.98 3cz3D1 ILE 6 HA 0.01 0.24 0.86 -0.75 4.18 4.53 3cz3D1 ILE 6 HB 0.01 -0.06 0.09 -0.04 1.89 1.89 3cz3D1 ILE 6 HG12 0.01 0.16 -0.17 -0.04 1.49 1.45 3cz3D1 ILE 6 HG13 0.01 -0.06 0.15 -0.04 1.21 1.26 3cz3D1 ILE 6 HG23 0.01 0.01 -0.05 -0.04 0.93 0.85 3cz3D1 ILE 6 HD13 0.00 -0.00 0.02 -0.04 0.88 0.86 3cz3D1 PRO 7 HA 0.02 0.07 0.50 -0.51 4.44 4.52 3cz3D1 PRO 7 HB2 0.05 -0.16 0.07 -0.04 2.28 2.21 3cz3D1 PRO 7 HB3 0.03 0.08 0.09 -0.04 2.02 2.17 3cz3D1 PRO 7 HG2 0.01 0.07 0.07 -0.04 2.03 2.14 3cz3D1 PRO 7 HG3 0.01 0.09 0.02 -0.04 2.03 2.10 3cz3D1 PRO 7 HD2 0.02 0.06 0.20 -0.04 3.68 3.92 3cz3D1 PRO 7 HD3 0.01 0.44 0.10 -0.04 3.65 4.16 3cz3D1 LEU 8 H 0.03 0.23 0.25 -0.55 8.37 8.34 3cz3D1 LEU 8 HA 0.02 0.09 0.48 -0.75 4.35 4.18 3cz3D1 LEU 8 HB2 0.03 -0.02 0.17 -0.04 1.64 1.78 3cz3D1 LEU 8 HB3 0.01 0.02 0.04 -0.04 1.64 1.68 3cz3D1 LEU 8 HG 0.01 0.04 0.14 -0.04 1.64 1.80 3cz3D1 LEU 8 HD13 0.01 0.01 0.04 -0.04 0.93 0.96 3cz3D1 LEU 8 HD23 0.01 0.01 0.05 -0.04 0.89 0.92 3cz3D1 HIS 9 H 0.12 0.11 -0.17 -0.55 8.41 7.92 3cz3D1 HIS 9 HA -0.00 0.07 0.34 -0.75 4.63 4.28 3cz3D1 HIS 9 HB2 -0.00 0.01 0.09 -0.04 3.26 3.32 3cz3D1 HIS 9 HB3 -0.00 0.01 -0.02 -0.04 3.20 3.15 3cz3D1 HIS 9 HD2 -0.00 0.01 0.02 -0.04 6.97 6.96 3cz3D1 HIS 9 HE1 -0.00 0.02 0.01 -0.04 7.75 7.74 3cz3D1 GLU 10 H 0.09 0.38 -0.62 -0.55 8.60 7.91 3cz3D1 GLU 10 HA 0.10 0.08 0.67 -0.75 4.29 4.39 3cz3D1 GLU 10 HB2 0.04 0.22 0.15 -0.04 2.09 2.46 3cz3D1 GLU 10 HB3 0.03 -0.00 -0.04 -0.04 1.99 1.94 3cz3D1 GLU 10 HG2 0.07 -0.09 -0.03 -0.04 2.34 2.24 3cz3D1 GLU 10 HG3 0.03 0.05 0.03 -0.04 2.34 2.41 3cz3D1 ILE 11 H 0.02 0.36 0.07 -0.55 8.25 8.16 3cz3D1 ILE 11 HA 0.00 0.03 0.41 -0.75 4.18 3.88 3cz3D1 ILE 11 HB -0.00 0.04 0.13 -0.04 1.89 2.01 3cz3D1 ILE 11 HG12 0.01 0.03 0.03 -0.04 1.49 1.53 3cz3D1 ILE 11 HG13 0.01 -0.05 0.02 -0.04 1.21 1.15 3cz3D1 ILE 11 HG23 -0.00 -0.00 -0.02 -0.04 0.93 0.86 3cz3D1 ILE 11 HD13 0.01 0.01 -0.02 -0.04 0.88 0.84 3cz3D1 ILE 12 H -0.02 0.56 -0.21 -0.55 8.25 8.03 3cz3D1 ILE 12 HA -0.04 0.01 0.45 -0.75 4.18 3.86 3cz3D1 ILE 12 HB -0.13 0.10 0.08 -0.04 1.89 1.89 3cz3D1 ILE 12 HG12 -0.05 -0.01 0.01 -0.04 1.49 1.40 3cz3D1 ILE 12 HG13 -0.04 0.01 0.01 -0.04 1.21 1.15 3cz3D1 ILE 12 HG23 -0.12 0.00 -0.13 -0.04 0.93 0.64 3cz3D1 ILE 12 HD13 -0.07 -0.01 -0.06 -0.04 0.88 0.69 3cz3D1 ARG 13 H -0.06 0.42 -0.09 -0.55 8.46 8.18 3cz3D1 ARG 13 HA -0.03 -0.04 0.31 -0.75 4.34 3.83 3cz3D1 ARG 13 HB2 0.03 0.17 0.27 -0.04 1.90 2.33 3cz3D1 ARG 13 HB3 0.04 0.08 0.17 -0.04 1.80 2.05 3cz3D1 ARG 13 HG2 0.07 -0.02 0.03 -0.04 1.67 1.71 3cz3D1 ARG 13 HG3 0.02 -0.02 -0.01 -0.04 1.67 1.62 3cz3D1 ARG 13 HD2 0.01 -0.04 0.07 -0.04 3.22 3.23 3cz3D1 ARG 13 HD3 0.01 0.00 0.08 -0.04 3.22 3.27 3cz3D1 LYS 14 H -0.00 0.52 -0.53 -0.55 8.42 7.86 3cz3D1 LYS 14 HA 0.00 0.00 0.52 -0.75 4.32 4.09 3cz3D1 LYS 14 HB2 0.01 0.01 0.07 -0.04 1.87 1.91 3cz3D1 LYS 14 HB3 -0.00 0.18 0.21 -0.04 1.79 2.14 3cz3D1 LYS 14 HG2 -0.00 -0.02 -0.13 -0.04 1.46 1.27 3cz3D1 LYS 14 HG3 0.00 -0.06 0.03 -0.04 1.46 1.39 3cz3D1 LYS 14 HD2 0.00 0.00 -0.01 -0.04 1.69 1.64 3cz3D1 LYS 14 HD3 0.00 -0.00 -0.00 -0.04 1.68 1.64 3cz3D1 LYS 14 HE2 0.00 -0.00 -0.01 -0.04 2.99 2.94 3cz3D1 LYS 14 HE3 0.00 -0.02 -0.01 -0.04 2.99 2.92 3cz3D1 LEU 15 H -0.01 0.60 0.18 -0.55 8.37 8.59 3cz3D1 LEU 15 HA -0.01 -0.04 0.43 -0.75 4.35 3.98 3cz3D1 LEU 15 HB2 -0.02 0.07 0.19 -0.04 1.64 1.84 3cz3D1 LEU 15 HB3 -0.01 -0.05 0.06 -0.04 1.64 1.60 3cz3D1 LEU 15 HG -0.01 0.23 0.14 -0.04 1.64 1.96 3cz3D1 LEU 15 HD13 -0.01 -0.02 0.00 -0.04 0.93 0.87 3cz3D1 LEU 15 HD23 -0.00 -0.03 0.01 -0.04 0.89 0.83 3cz3D1 GLU 16 H -0.02 0.71 -0.18 -0.55 8.60 8.57 3cz3D1 GLU 16 HA -0.01 -0.02 0.42 -0.75 4.29 3.93 3cz3D1 GLU 16 HB2 -0.02 0.18 0.05 -0.04 2.09 2.26 3cz3D1 GLU 16 HB3 -0.01 -0.04 -0.04 -0.04 1.99 1.86 3cz3D1 GLU 16 HG2 -0.02 -0.03 0.01 -0.04 2.34 2.25 3cz3D1 GLU 16 HG3 -0.04 0.01 -0.07 -0.04 2.34 2.21 3cz3D1 ARG 17 H -0.01 0.45 -0.19 -0.55 8.46 8.17 3cz3D1 ARG 17 HA -0.00 -0.04 0.48 -0.75 4.34 4.02 3cz3D1 ARG 17 HB2 -0.00 0.25 0.33 -0.04 1.90 2.43 3cz3D1 ARG 17 HB3 -0.00 -0.07 0.04 -0.04 1.80 1.73 3cz3D1 ARG 17 HG2 0.00 -0.07 0.08 -0.04 1.67 1.64 3cz3D1 ARG 17 HG3 0.00 0.07 0.11 -0.04 1.67 1.82 3cz3D1 ARG 17 HD2 0.00 -0.02 0.04 -0.04 3.22 3.20 3cz3D1 ARG 17 HD3 0.00 -0.03 0.03 -0.04 3.22 3.18 3cz3D1 MET 18 H -0.00 0.54 0.07 -0.55 8.47 8.53 3cz3D1 MET 18 HA -0.00 -0.03 0.33 -0.75 4.52 4.06 3cz3D1 MET 18 HB2 -0.00 0.12 0.10 -0.04 2.15 2.32 3cz3D1 MET 18 HB3 -0.00 -0.05 0.07 -0.04 2.03 2.01 3cz3D1 MET 18 HG2 -0.00 0.21 0.07 -0.04 2.63 2.86 3cz3D1 MET 18 HG3 -0.00 -0.06 0.00 -0.04 2.56 2.46 3cz3D1 MET 18 HE3 -0.00 -0.00 0.01 -0.04 2.10 2.06 3cz3D1 ASN 19 H -0.01 0.48 -0.55 -0.55 8.53 7.91 3cz3D1 ASN 19 HA -0.00 0.00 0.39 -0.75 4.76 4.39 3cz3D1 ASN 19 HB2 -0.01 0.04 0.09 -0.04 2.88 2.97 3cz3D1 ASN 19 HB3 -0.01 0.20 0.18 -0.04 2.79 3.12 3cz3D1 ASN 19 HD21 -0.00 -0.04 -0.07 -0.04 7.03 6.88 3cz3D1 ASN 19 HD22 -0.01 0.04 -0.17 -0.04 7.74 7.57 3cz3D1 GLN 20 H -0.00 0.52 0.15 -0.55 8.47 8.59 3cz3D1 GLN 20 HA -0.00 0.01 0.54 -0.75 4.36 4.16 3cz3D1 GLN 20 HB2 -0.00 0.04 0.17 -0.04 2.15 2.32 3cz3D1 GLN 20 HB3 -0.00 -0.05 0.08 -0.04 2.02 2.01 3cz3D1 GLN 20 HG2 -0.00 -0.04 0.06 -0.04 2.40 2.38 3cz3D1 GLN 20 HG3 -0.00 0.08 0.15 -0.04 2.39 2.58 3cz3D1 GLN 20 HE21 -0.00 -0.04 -0.13 -0.04 6.97 6.76 3cz3D1 GLN 20 HE22 -0.01 0.00 -0.06 -0.04 7.69 7.58 3cz3D1 LYS 21 H -0.00 0.54 -0.03 -0.55 8.42 8.38 3cz3D1 LYS 21 HA -0.00 -0.01 0.45 -0.75 4.32 4.01 3cz3D1 LYS 21 HB2 -0.00 0.16 0.07 -0.04 1.87 2.06 3cz3D1 LYS 21 HB3 -0.00 -0.01 -0.04 -0.04 1.79 1.70 3cz3D1 LYS 21 HG2 -0.00 -0.04 0.04 -0.04 1.46 1.41 3cz3D1 LYS 21 HG3 -0.00 0.00 -0.03 -0.04 1.46 1.39 3cz3D1 LYS 21 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3cz3D1 LYS 21 HD3 -0.00 -0.03 0.03 -0.04 1.68 1.63 3cz3D1 LYS 21 HE2 -0.00 -0.01 -0.00 -0.04 2.99 2.93 3cz3D1 LYS 21 HE3 -0.00 0.00 -0.01 -0.04 2.99 2.94 3cz3D1 LYS 22 H -0.00 0.48 -0.24 -0.55 8.42 8.11 3cz3D1 LYS 22 HA 0.00 -0.00 0.52 -0.75 4.32 4.08 3cz3D1 LYS 22 HB2 -0.00 0.28 0.23 -0.04 1.87 2.34 3cz3D1 LYS 22 HB3 0.00 0.03 0.06 -0.04 1.79 1.84 3cz3D1 LYS 22 HG2 0.00 -0.06 0.10 -0.04 1.46 1.46 3cz3D1 LYS 22 HG3 -0.00 -0.02 0.06 -0.04 1.46 1.46 3cz3D1 LYS 22 HD2 -0.00 0.01 -0.01 -0.04 1.69 1.65 3cz3D1 LYS 22 HD3 0.00 -0.00 0.00 -0.04 1.68 1.64 3cz3D1 LYS 22 HE2 0.00 -0.02 0.02 -0.04 2.99 2.95 3cz3D1 LYS 22 HE3 0.00 -0.01 0.01 -0.04 2.99 2.95 3cz3D1 GLN 23 H 0.00 0.41 -0.14 -0.55 8.47 8.19 3cz3D1 GLN 23 HA 0.01 0.01 0.56 -0.75 4.36 4.18 3cz3D1 GLN 23 HB2 0.00 0.06 0.36 -0.04 2.15 2.53 3cz3D1 GLN 23 HB3 0.00 -0.06 0.03 -0.04 2.02 1.94 3cz3D1 GLN 23 HG2 -0.00 -0.05 0.05 -0.04 2.40 2.35 3cz3D1 GLN 23 HG3 -0.00 0.08 0.03 -0.04 2.39 2.46 3cz3D1 GLN 23 HE21 -0.00 -0.01 -0.01 -0.04 6.97 6.90 3cz3D1 GLN 23 HE22 -0.00 -0.01 -0.01 -0.04 7.69 7.63 3cz3D1 ALA 24 H 0.00 0.85 0.16 -0.55 8.40 8.86 3cz3D1 ALA 24 HA 0.01 -0.03 0.34 -0.75 4.34 3.90 3cz3D1 ALA 24 HB3 0.00 0.01 0.09 -0.04 1.41 1.48 3cz3D1 GLN 25 H 0.01 0.42 -0.41 -0.55 8.47 7.94 3cz3D1 GLN 25 HA 0.01 -0.01 0.43 -0.75 4.36 4.03 3cz3D1 GLN 25 HB2 0.01 0.19 0.15 -0.04 2.15 2.46 3cz3D1 GLN 25 HB3 0.00 -0.05 0.01 -0.04 2.02 1.94 3cz3D1 GLN 25 HG2 -0.02 -0.07 0.05 -0.04 2.40 2.32 3cz3D1 GLN 25 HG3 -0.01 0.07 0.09 -0.04 2.39 2.50 3cz3D1 GLN 25 HE21 -0.01 -0.05 -0.09 -0.04 6.97 6.78 3cz3D1 GLN 25 HE22 -0.01 0.06 -0.12 -0.04 7.69 7.57 3cz3D1 ARG 26 H 0.03 0.42 -0.08 -0.55 8.46 8.28 3cz3D1 ARG 26 HA 0.11 -0.04 0.39 -0.75 4.34 4.04 3cz3D1 ARG 26 HB2 0.02 0.22 0.28 -0.04 1.90 2.38 3cz3D1 ARG 26 HB3 0.02 -0.05 0.03 -0.04 1.80 1.75 3cz3D1 ARG 26 HG2 0.07 -0.07 0.08 -0.04 1.67 1.71 3cz3D1 ARG 26 HG3 0.04 0.10 0.12 -0.04 1.67 1.89 3cz3D1 ARG 26 HD2 0.01 -0.03 0.02 -0.04 3.22 3.18 3cz3D1 ARG 26 HD3 0.02 -0.03 0.03 -0.04 3.22 3.19 3cz3D1 LYS 27 H 0.02 0.49 -0.06 -0.55 8.42 8.31 3cz3D1 LYS 27 HA 0.01 -0.04 0.35 -0.75 4.32 3.89 3cz3D1 LYS 27 HB2 0.00 -0.02 0.08 -0.04 1.87 1.89 3cz3D1 LYS 27 HB3 0.01 0.14 0.16 -0.04 1.79 2.06 3cz3D1 LYS 27 HG2 0.01 0.02 -0.27 -0.04 1.46 1.17 3cz3D1 LYS 27 HG3 -0.00 -0.04 0.01 -0.04 1.46 1.40 3cz3D1 LYS 27 HD2 0.00 -0.02 0.00 -0.04 1.69 1.64 3cz3D1 LYS 27 HD3 0.00 0.00 -0.02 -0.04 1.68 1.62 3cz3D1 LYS 27 HE2 -0.00 -0.01 -0.01 -0.04 2.99 2.93 3cz3D1 LYS 27 HE3 -0.00 -0.00 -0.02 -0.04 2.99 2.93 3cz3D1 ARG 28 H 0.03 0.64 -0.08 -0.55 8.46 8.50 3cz3D1 ARG 28 HA 0.02 -0.02 0.51 -0.75 4.34 4.10 3cz3D1 ARG 28 HB2 0.04 0.08 0.20 -0.04 1.90 2.18 3cz3D1 ARG 28 HB3 0.03 -0.07 0.06 -0.04 1.80 1.78 3cz3D1 ARG 28 HG2 0.01 -0.08 0.05 -0.04 1.67 1.62 3cz3D1 ARG 28 HG3 0.02 0.40 0.13 -0.04 1.67 2.17 3cz3D1 ARG 28 HD2 0.01 -0.01 0.02 -0.04 3.22 3.19 3cz3D1 ARG 28 HD3 0.01 -0.04 0.00 -0.04 3.22 3.15 3cz3D1 HIS 29 H 0.13 0.80 0.11 -0.55 8.41 8.90 3cz3D1 HIS 29 HA -0.00 -0.05 0.36 -0.75 4.63 4.18 3cz3D1 HIS 29 HB2 -0.00 0.04 0.09 -0.04 3.26 3.35 3cz3D1 HIS 29 HB3 -0.00 0.03 0.19 -0.04 3.20 3.38 3cz3D1 HIS 29 HD2 0.00 -0.02 -0.04 -0.04 6.97 6.87 3cz3D1 HIS 29 HE1 -0.01 -0.01 -0.04 -0.04 7.75 7.65 3cz3D1 LYS 30 H 0.03 1.16 0.06 -0.55 8.42 9.11 3cz3D1 LYS 30 HA -0.14 -0.06 0.36 -0.75 4.32 3.73 3cz3D1 LYS 30 HB2 -0.04 -0.02 0.03 -0.04 1.87 1.80 3cz3D1 LYS 30 HB3 -0.02 0.09 0.09 -0.04 1.79 1.91 3cz3D1 LYS 30 HG2 -0.04 0.01 -0.15 -0.04 1.46 1.24 3cz3D1 LYS 30 HG3 -0.06 -0.05 0.03 -0.04 1.46 1.34 3cz3D1 LYS 30 HD2 -0.04 -0.03 -0.03 -0.04 1.69 1.55 3cz3D1 LYS 30 HD3 -0.03 0.02 -0.03 -0.04 1.68 1.59 3cz3D1 LYS 30 HE2 -0.05 0.01 -0.02 -0.04 2.99 2.89 3cz3D1 LYS 30 HE3 -0.06 -0.02 -0.01 -0.04 2.99 2.86 3cz3D1 LEU 31 H 0.00 0.54 -0.11 -0.55 8.37 8.25 3cz3D1 LEU 31 HA -0.01 -0.04 0.54 -0.75 4.35 4.09 3cz3D1 LEU 31 HB2 -0.00 -0.05 0.17 -0.04 1.64 1.72 3cz3D1 LEU 31 HB3 0.01 0.24 0.32 -0.04 1.64 2.17 3cz3D1 LEU 31 HG 0.01 0.01 -0.22 -0.04 1.64 1.41 3cz3D1 LEU 31 HD13 0.00 -0.03 -0.00 -0.04 0.93 0.86 3cz3D1 LEU 31 HD23 0.01 -0.01 0.03 -0.04 0.89 0.87 3cz3D1 ASN 32 H 0.03 0.76 0.07 -0.55 8.53 8.84 3cz3D1 ASN 32 HA 0.02 -0.05 0.34 -0.75 4.76 4.32 3cz3D1 ASN 32 HB2 0.12 0.20 0.17 -0.04 2.88 3.33 3cz3D1 ASN 32 HB3 0.07 -0.08 0.00 -0.04 2.79 2.74 3cz3D1 ASN 32 HD21 0.02 -0.04 0.00 -0.04 7.03 6.97 3cz3D1 ASN 32 HD22 0.03 -0.02 0.05 -0.04 7.74 7.75 3cz3D1 ARG 33 H -0.02 0.47 -0.43 -0.55 8.46 7.92 3cz3D1 ARG 33 HA 0.02 -0.04 0.49 -0.75 4.34 4.06 3cz3D1 ARG 33 HB2 -0.05 0.19 0.22 -0.04 1.90 2.22 3cz3D1 ARG 33 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 3cz3D1 ARG 33 HG2 -0.11 -0.08 -0.02 -0.04 1.67 1.41 3cz3D1 ARG 33 HG3 -0.29 0.25 -0.04 -0.04 1.67 1.54 3cz3D1 ARG 33 HD2 -0.33 -0.05 -0.08 -0.04 3.22 2.71 3cz3D1 ARG 33 HD3 -0.05 0.02 -0.06 -0.04 3.22 3.09 3cz3D1 LYS 34 H -0.02 0.52 0.17 -0.55 8.42 8.54 3cz3D1 LYS 34 HA -0.00 0.00 0.40 -0.75 4.32 3.97 3cz3D1 LYS 34 HB2 -0.02 -0.02 0.18 -0.04 1.87 1.98 3cz3D1 LYS 34 HB3 -0.01 0.13 0.24 -0.04 1.79 2.12 3cz3D1 LYS 34 HG2 -0.01 -0.00 -0.10 -0.04 1.46 1.31 3cz3D1 LYS 34 HG3 -0.01 -0.03 0.06 -0.04 1.46 1.44 3cz3D1 LYS 34 HD2 -0.02 -0.01 0.03 -0.04 1.69 1.65 3cz3D1 LYS 34 HD3 -0.01 -0.03 0.00 -0.04 1.68 1.60 3cz3D1 LYS 34 HE2 -0.02 0.01 0.03 -0.04 2.99 2.97 3cz3D1 LYS 34 HE3 -0.03 0.01 0.03 -0.04 2.99 2.96 3cz3D1 GLU 35 H 0.01 0.46 -0.37 -0.55 8.60 8.15 3cz3D1 GLU 35 HA 0.01 0.03 0.37 -0.75 4.29 3.94 3cz3D1 GLU 35 HB2 0.01 0.12 0.03 -0.04 2.09 2.21 3cz3D1 GLU 35 HB3 0.01 -0.05 0.07 -0.04 1.99 1.97 3cz3D1 GLU 35 HG2 0.01 0.14 -0.12 -0.04 2.34 2.33 3cz3D1 GLU 35 HG3 0.01 -0.06 -0.03 -0.04 2.34 2.21 3cz3D1 ARG 36 H 0.02 0.46 -0.13 -0.55 8.46 8.26 3cz3D1 ARG 36 HA 0.02 0.10 0.83 -0.75 4.34 4.53 3cz3D1 ARG 36 HB2 0.04 0.04 0.20 -0.04 1.90 2.15 3cz3D1 ARG 36 HB3 0.03 -0.08 0.13 -0.04 1.80 1.84 3cz3D1 ARG 36 HG2 0.01 -0.03 0.05 -0.04 1.67 1.66 3cz3D1 ARG 36 HG3 0.02 0.13 0.05 -0.04 1.67 1.83 3cz3D1 ARG 36 HD2 -0.01 -0.06 0.03 -0.04 3.22 3.15 3cz3D1 ARG 36 HD3 0.00 -0.05 0.02 -0.04 3.22 3.15 3cz3D1 GLY 37 H 0.03 0.34 -0.21 -0.55 8.43 8.04 3cz3D1 GLY 37 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 3cz3D1 GLY 37 HA3 0.02 0.03 0.51 -0.51 4.01 4.06 3cz3D1 HIS 38 H 0.11 0.18 -0.21 -0.55 8.41 7.95 3cz3D1 HIS 38 HA -0.01 0.07 0.49 -0.75 4.63 4.43 3cz3D1 HIS 38 HB2 -0.00 0.03 0.01 -0.04 3.26 3.26 3cz3D1 HIS 38 HB3 -0.01 -0.02 0.04 -0.04 3.20 3.17 3cz3D1 HIS 38 HD2 0.00 0.01 0.03 -0.04 6.97 6.96 3cz3D1 HIS 38 HE1 -0.00 -0.11 -0.15 -0.04 7.75 7.45 3cz3D1 LYS 39 H -0.67 0.24 0.19 -0.55 8.42 7.62 3cz3D1 LYS 39 HA -0.21 0.11 0.52 -0.75 4.32 3.99 3cz3D1 LYS 39 HB2 -0.15 0.02 -0.08 -0.04 1.87 1.62 3cz3D1 LYS 39 HB3 -0.12 -0.07 -0.07 -0.04 1.79 1.49 3cz3D1 LYS 39 HG2 -0.08 -0.03 0.03 -0.04 1.46 1.34 3cz3D1 LYS 39 HG3 -0.08 0.16 -0.48 -0.04 1.46 1.02 3cz3D1 LYS 39 HD2 -0.04 -0.00 -0.10 -0.04 1.69 1.51 3cz3D1 LYS 39 HD3 -0.04 0.03 -0.13 -0.04 1.68 1.49 3cz3D1 LYS 39 HE2 -0.04 -0.03 -0.01 -0.04 2.99 2.87 3cz3D1 LYS 39 HE3 -0.03 0.06 -0.08 -0.04 2.99 2.90 3cz3D1 SER 40 H -0.12 0.09 0.14 -0.55 8.46 8.02 3cz3D1 SER 40 HA -0.07 0.30 0.80 -0.75 4.49 4.76 3cz3D1 SER 40 HB2 -0.00 0.13 0.09 -0.04 3.95 4.13 3cz3D1 SER 40 HB3 -0.03 -0.23 0.18 -0.04 3.93 3.80 3cz3D1 PRO 41 HA -0.02 0.11 0.55 -0.51 4.44 4.58 3cz3D1 PRO 41 HB2 0.00 0.03 -0.00 -0.04 2.28 2.27 3cz3D1 PRO 41 HB3 0.00 0.09 0.12 -0.04 2.02 2.19 3cz3D1 PRO 41 HG2 0.01 0.02 0.14 -0.04 2.03 2.16 3cz3D1 PRO 41 HG3 0.01 0.11 0.12 -0.04 2.03 2.23 3cz3D1 PRO 41 HD2 0.01 0.11 0.31 -0.04 3.68 4.07 3cz3D1 PRO 41 HD3 -0.01 0.23 0.14 -0.04 3.65 3.97 3cz3D1 SER 42 H -0.01 0.12 -0.19 -0.55 8.46 7.83 3cz3D1 SER 42 HA -0.00 0.13 0.56 -0.75 4.49 4.41 3cz3D1 SER 42 HB2 -0.01 0.06 -0.00 -0.04 3.95 3.96 3cz3D1 SER 42 HB3 -0.00 0.06 0.08 -0.04 3.93 4.02 3cz3D1 GLU 43 H -0.03 -0.03 -0.12 -0.55 8.60 7.87 3cz3D1 GLU 43 HA -0.04 0.07 0.36 -0.75 4.29 3.93 3cz3D1 GLU 43 HB2 -0.07 -0.12 0.19 -0.04 2.09 2.05 3cz3D1 GLU 43 HB3 -0.06 0.11 0.13 -0.04 1.99 2.13 3cz3D1 GLU 43 HG2 -0.04 0.07 0.05 -0.04 2.34 2.38 3cz3D1 GLU 43 HG3 -0.04 -0.09 0.12 -0.04 2.34 2.29 3cz3D1 GLN 44 H -0.03 0.32 -0.56 -0.55 8.47 7.65 3cz3D1 GLN 44 HA -0.00 0.10 0.70 -0.75 4.36 4.40 3cz3D1 GLN 44 HB2 -0.02 0.09 0.15 -0.04 2.15 2.33 3cz3D1 GLN 44 HB3 0.00 -0.01 -0.01 -0.04 2.02 1.96 3cz3D1 GLN 44 HG2 -0.01 -0.02 0.00 -0.04 2.40 2.34 3cz3D1 GLN 44 HG3 -0.05 0.01 -0.12 -0.04 2.39 2.19 3cz3D1 GLN 44 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.88 3cz3D1 GLN 44 HE22 -0.04 0.03 -0.06 -0.04 7.69 7.58 3cz3D1 ARG 45 H 0.00 0.42 0.07 -0.55 8.46 8.40 3cz3D1 ARG 45 HA 0.02 0.00 0.31 -0.75 4.34 3.92 3cz3D1 ARG 45 HB2 0.01 0.03 0.13 -0.04 1.90 2.03 3cz3D1 ARG 45 HB3 0.02 -0.01 0.07 -0.04 1.80 1.83 3cz3D1 ARG 45 HG2 0.01 -0.03 0.11 -0.04 1.67 1.72 3cz3D1 ARG 45 HG3 0.00 0.32 0.29 -0.04 1.67 2.24 3cz3D1 ARG 45 HD2 0.01 -0.00 0.07 -0.04 3.22 3.25 3cz3D1 ARG 45 HD3 0.01 -0.01 0.03 -0.04 3.22 3.21 3cz3D1 ARG 46 H 0.01 0.40 -0.24 -0.55 8.46 8.07 3cz3D1 ARG 46 HA 0.04 0.02 0.27 -0.75 4.34 3.91 3cz3D1 ARG 46 HB2 -0.03 0.04 0.02 -0.04 1.90 1.90 3cz3D1 ARG 46 HB3 -0.02 -0.00 -0.00 -0.04 1.80 1.74 3cz3D1 ARG 46 HG2 -0.00 0.05 0.07 -0.04 1.67 1.74 3cz3D1 ARG 46 HG3 -0.02 -0.03 -0.04 -0.04 1.67 1.54 3cz3D1 ARG 46 HD2 -0.00 0.01 -0.01 -0.04 3.22 3.18 3cz3D1 ARG 46 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.16 3cz3D1 SER 47 H 0.01 0.32 -0.26 -0.55 8.46 7.98 3cz3D1 SER 47 HA -0.02 0.01 0.44 -0.75 4.49 4.17 3cz3D1 SER 47 HB2 -0.01 0.08 0.19 -0.04 3.95 4.17 3cz3D1 SER 47 HB3 0.05 0.05 0.26 -0.04 3.93 4.26 3cz3D1 GLU 48 H 0.09 0.58 0.04 -0.55 8.60 8.76 3cz3D1 GLU 48 HA 0.22 -0.01 0.42 -0.75 4.29 4.17 3cz3D1 GLU 48 HB2 0.06 0.08 0.11 -0.04 2.09 2.30 3cz3D1 GLU 48 HB3 0.07 -0.03 0.00 -0.04 1.99 1.99 3cz3D1 GLU 48 HG2 0.07 -0.01 0.03 -0.04 2.34 2.38 3cz3D1 GLU 48 HG3 0.08 0.02 0.05 -0.04 2.34 2.45 3cz3D1 LEU 49 H 0.08 0.80 -0.06 -0.55 8.37 8.64 3cz3D1 LEU 49 HA 0.05 -0.05 0.34 -0.75 4.35 3.93 3cz3D1 LEU 49 HB2 0.05 0.07 0.10 -0.04 1.64 1.82 3cz3D1 LEU 49 HB3 0.07 0.09 0.04 -0.04 1.64 1.80 3cz3D1 LEU 49 HG 0.03 -0.05 0.07 -0.04 1.64 1.65 3cz3D1 LEU 49 HD13 0.02 -0.02 -0.02 -0.04 0.93 0.87 3cz3D1 LEU 49 HD23 0.05 -0.01 -0.11 -0.04 0.89 0.78 3cz3D1 TRP 50 H 0.20 0.46 -0.38 -0.55 7.97 7.70 3cz3D1 TRP 50 HA -0.07 0.01 0.54 -0.75 4.62 4.35 3cz3D1 TRP 50 HB2 -0.12 0.09 0.17 -0.04 3.23 3.33 3cz3D1 TRP 50 HB3 -0.29 0.13 0.26 -0.04 3.23 3.28 3cz3D1 TRP 50 HD1 -0.06 -0.01 0.02 -0.04 7.22 7.13 3cz3D1 TRP 50 HE1 -0.04 -0.01 -0.01 -0.04 10.20 10.09 3cz3D1 TRP 50 HE3 -0.98 0.04 -0.03 -0.04 7.59 6.58 3cz3D1 TRP 50 HZ2 -0.03 -0.00 -0.02 -0.04 7.44 7.35 3cz3D1 TRP 50 HZ3 0.02 -0.01 -0.02 -0.04 7.13 7.08 3cz3D1 TRP 50 HH2 0.00 -0.00 -0.02 -0.04 7.19 7.13 3cz3D1 HIS 51 H 0.01 0.54 0.11 -0.55 8.41 8.52 3cz3D1 HIS 51 HA -0.39 0.02 0.49 -0.75 4.63 3.99 3cz3D1 HIS 51 HB2 0.04 0.08 0.20 -0.04 3.26 3.53 3cz3D1 HIS 51 HB3 -0.02 -0.04 0.03 -0.04 3.20 3.13 3cz3D1 HIS 51 HD2 0.14 -0.02 -0.10 -0.04 6.97 6.95 3cz3D1 HIS 51 HE1 0.36 -0.01 0.00 -0.04 7.75 8.06 3cz3D1 ALA 52 H 0.09 0.58 -0.02 -0.55 8.40 8.50 3cz3D1 ALA 52 HA -0.02 -0.02 0.41 -0.75 4.34 3.96 3cz3D1 ALA 52 HB3 0.01 0.02 0.05 -0.04 1.41 1.45 3cz3D1 ARG 53 H -0.09 0.59 -0.21 -0.55 8.46 8.21 3cz3D1 ARG 53 HA -0.08 0.01 0.56 -0.75 4.34 4.07 3cz3D1 ARG 53 HB2 -0.12 0.18 0.29 -0.04 1.90 2.22 3cz3D1 ARG 53 HB3 -0.15 -0.05 -0.02 -0.04 1.80 1.54 3cz3D1 ARG 53 HG2 -0.04 -0.04 0.05 -0.04 1.67 1.60 3cz3D1 ARG 53 HG3 -0.02 -0.01 0.06 -0.04 1.67 1.65 3cz3D1 ARG 53 HD2 0.03 0.01 -0.04 -0.04 3.22 3.18 3cz3D1 ARG 53 HD3 0.00 -0.02 -0.01 -0.04 3.22 3.15 3cz3D1 GLN 54 H -0.45 0.74 -0.01 -0.55 8.47 8.20 3cz3D1 GLN 54 HA -0.36 0.00 0.33 -0.75 4.36 3.58 3cz3D1 GLN 54 HB2 -1.41 0.27 0.17 -0.04 2.15 1.14 3cz3D1 GLN 54 HB3 -0.66 -0.05 0.05 -0.04 2.02 1.32 3cz3D1 GLN 54 HG2 -0.43 -0.02 0.08 -0.04 2.40 1.99 3cz3D1 GLN 54 HG3 -1.15 -0.02 0.01 -0.04 2.39 1.19 3cz3D1 GLN 54 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.98 3cz3D1 GLN 54 HE22 0.02 -0.00 -0.00 -0.04 7.69 7.66 3cz3D1 VAL 55 H -0.18 1.26 0.12 -0.55 8.24 8.89 3cz3D1 VAL 55 HA -0.10 -0.02 0.65 -0.75 4.13 3.91 3cz3D1 VAL 55 HB -0.06 0.08 0.12 -0.04 2.12 2.22 3cz3D1 VAL 55 HG13 -0.04 -0.01 -0.13 -0.04 0.97 0.74 3cz3D1 VAL 55 HG23 -0.05 -0.02 0.01 -0.04 0.95 0.85 3cz3D1 GLU 56 H -0.09 0.57 -0.15 -0.55 8.60 8.38 3cz3D1 GLU 56 HA -0.05 -0.04 0.32 -0.75 4.29 3.77 3cz3D1 GLU 56 HB2 -0.05 0.13 0.22 -0.04 2.09 2.35 3cz3D1 GLU 56 HB3 -0.06 0.09 0.14 -0.04 1.99 2.11 3cz3D1 GLU 56 HG2 -0.03 -0.01 0.18 -0.04 2.34 2.44 3cz3D1 GLU 56 HG3 -0.03 -0.07 0.07 -0.04 2.34 2.27 3cz3D1 LEU 57 H -0.09 0.05 -1.35 -0.55 8.37 6.43 3cz3D1 LEU 57 HA -0.05 0.14 0.95 -0.75 4.35 4.63 3cz3D1 LEU 57 HB2 -0.10 0.15 0.13 -0.04 1.64 1.77 3cz3D1 LEU 57 HB3 -0.06 -0.09 0.02 -0.04 1.64 1.46 3cz3D1 LEU 57 HG -0.12 0.40 -0.03 -0.04 1.64 1.84 3cz3D1 LEU 57 HD13 -0.08 -0.05 -0.03 -0.04 0.93 0.73 3cz3D1 LEU 57 HD23 -0.05 -0.00 -0.12 -0.04 0.89 0.67 3cz3D1 SER 58 H -0.07 0.26 0.09 -0.55 8.46 8.19 3cz3D1 SER 58 HA -0.03 0.07 0.31 -0.75 4.49 4.09 3cz3D1 SER 58 HB2 -0.03 -0.05 0.11 -0.04 3.95 3.94 3cz3D1 SER 58 HB3 -0.04 -0.03 0.09 -0.04 3.93 3.91