============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 32 0.840 14.086 46.204 48.667 -99.200 -91.000 TRP 43 1.040 1.512 35.784 58.438 -99.200 -91.000 TRP6 43 1.020 1.362 34.821 56.281 -99.200 -91.000 TYR 70 0.840 21.227 34.301 45.035 -99.200 -91.000 PHE 71 1.000 15.546 29.317 40.446 -99.200 -91.000 HIS 73 0.900 24.781 26.636 45.165 -99.200 -91.000 TYR 74 0.840 20.886 29.319 49.404 -99.200 -91.000 TYR 79 0.840 6.101 34.717 39.894 -99.200 -91.000 TRP 84 1.040 1.551 48.471 29.721 -99.200 -91.000 TRP6 84 1.020 1.968 50.150 28.096 -99.200 -91.000 TYR 91 0.840 9.914 52.099 39.643 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2cz4B1 ASP 2 HA 0.06 -0.02 0.21 -0.75 4.63 4.13 2cz4B1 ASP 2 HB2 0.03 0.05 0.09 -0.04 2.71 2.85 2cz4B1 ASP 2 HB3 0.04 -0.06 0.20 -0.04 2.70 2.83 2cz4B1 LEU 3 H 0.13 0.23 0.10 -0.55 8.37 8.28 2cz4B1 LEU 3 HA 0.16 0.22 0.76 -0.75 4.35 4.73 2cz4B1 LEU 3 HB2 0.20 -0.00 0.07 -0.04 1.64 1.86 2cz4B1 LEU 3 HB3 0.46 -0.02 -0.17 -0.04 1.64 1.87 2cz4B1 LEU 3 HG 0.10 0.05 -0.22 -0.04 1.64 1.53 2cz4B1 LEU 3 HD13 0.06 -0.00 -0.09 -0.04 0.93 0.86 2cz4B1 LEU 3 HD23 0.16 0.00 -0.34 -0.04 0.89 0.68 2cz4B1 VAL 4 H 0.08 0.48 0.24 -0.55 8.24 8.49 2cz4B1 VAL 4 HA -0.14 0.27 1.01 -0.75 4.13 4.51 2cz4B1 VAL 4 HB -0.15 0.12 0.02 -0.04 2.12 2.06 2cz4B1 VAL 4 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.71 2cz4B1 VAL 4 HG23 -0.04 -0.00 -0.20 -0.04 0.95 0.66 2cz4B1 PRO 5 HA -1.20 0.25 0.77 -0.51 4.44 3.74 2cz4B1 PRO 5 HB2 -0.59 0.03 0.04 -0.04 2.28 1.71 2cz4B1 PRO 5 HB3 -1.89 0.01 0.09 -0.04 2.02 0.19 2cz4B1 PRO 5 HG2 -0.42 0.00 0.17 -0.04 2.03 1.75 2cz4B1 PRO 5 HG3 -0.51 0.04 0.10 -0.04 2.03 1.62 2cz4B1 PRO 5 HD2 -0.44 0.08 0.26 -0.04 3.68 3.53 2cz4B1 PRO 5 HD3 -1.52 0.16 0.19 -0.04 3.65 2.45 2cz4B1 LEU 6 H -0.32 0.75 0.45 -0.55 8.37 8.70 2cz4B1 LEU 6 HA -0.15 0.03 0.68 -0.75 4.35 4.16 2cz4B1 LEU 6 HB2 -0.12 -0.04 -0.10 -0.04 1.64 1.33 2cz4B1 LEU 6 HB3 -0.09 0.14 0.09 -0.04 1.64 1.73 2cz4B1 LEU 6 HG -0.14 -0.01 -0.73 -0.04 1.64 0.72 2cz4B1 LEU 6 HD13 0.03 0.00 -0.19 -0.04 0.93 0.72 2cz4B1 LEU 6 HD23 -0.05 -0.01 -0.16 -0.04 0.89 0.63 2cz4B1 LYS 7 H -0.08 0.80 0.37 -0.55 8.42 8.96 2cz4B1 LYS 7 HA -0.05 0.26 1.13 -0.75 4.32 4.91 2cz4B1 LYS 7 HB2 -0.04 0.02 -0.07 -0.04 1.87 1.73 2cz4B1 LYS 7 HB3 -0.03 0.02 -0.02 -0.04 1.79 1.72 2cz4B1 LYS 7 HG2 -0.05 -0.13 -0.27 -0.04 1.46 0.97 2cz4B1 LYS 7 HG3 -0.03 -0.02 -0.11 -0.04 1.46 1.26 2cz4B1 LYS 7 HD2 -0.01 0.03 -0.14 -0.04 1.69 1.53 2cz4B1 LYS 7 HD3 -0.04 0.18 -0.10 -0.04 1.68 1.68 2cz4B1 LYS 7 HE2 -0.04 -0.06 -0.11 -0.04 2.99 2.73 2cz4B1 LYS 7 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 2cz4B1 LEU 8 H -0.02 0.68 0.32 -0.55 8.37 8.79 2cz4B1 LEU 8 HA -0.08 0.25 0.95 -0.75 4.35 4.72 2cz4B1 LEU 8 HB2 -0.04 -0.02 -0.12 -0.04 1.64 1.43 2cz4B1 LEU 8 HB3 -0.01 -0.07 0.08 -0.04 1.64 1.61 2cz4B1 LEU 8 HG -0.06 0.05 -0.32 -0.04 1.64 1.27 2cz4B1 LEU 8 HD13 -0.07 0.01 -0.21 -0.04 0.93 0.62 2cz4B1 LEU 8 HD23 0.00 -0.01 -0.14 -0.04 0.89 0.71 2cz4B1 VAL 9 H -0.07 0.66 0.32 -0.55 8.24 8.61 2cz4B1 VAL 9 HA -0.09 0.22 1.06 -0.75 4.13 4.57 2cz4B1 VAL 9 HB -0.07 -0.00 0.16 -0.04 2.12 2.17 2cz4B1 VAL 9 HG13 -0.08 0.01 -0.16 -0.04 0.97 0.70 2cz4B1 VAL 9 HG23 -0.04 -0.01 -0.08 -0.04 0.95 0.78 2cz4B1 THR 10 H -0.35 0.71 0.40 -0.55 8.28 8.50 2cz4B1 THR 10 HA -0.21 0.30 1.14 -0.75 4.39 4.87 2cz4B1 THR 10 HB -1.55 -0.07 0.03 -0.04 4.32 2.69 2cz4B1 THR 10 HG23 -0.19 -0.00 -0.20 -0.04 1.22 0.78 2cz4B1 ILE 11 H -0.14 0.70 0.37 -0.55 8.25 8.63 2cz4B1 ILE 11 HA -0.09 0.35 1.17 -0.75 4.18 4.86 2cz4B1 ILE 11 HB -0.10 -0.07 0.10 -0.04 1.89 1.77 2cz4B1 ILE 11 HG12 -0.07 0.03 -0.12 -0.04 1.49 1.29 2cz4B1 ILE 11 HG13 -0.11 -0.09 -0.53 -0.04 1.21 0.44 2cz4B1 ILE 11 HG23 -0.09 -0.00 -0.13 -0.04 0.93 0.67 2cz4B1 ILE 11 HD13 -0.12 -0.01 -0.13 -0.04 0.88 0.57 2cz4B1 VAL 12 H -0.02 0.63 0.38 -0.55 8.24 8.68 2cz4B1 VAL 12 HA -0.01 0.40 1.20 -0.75 4.13 4.96 2cz4B1 VAL 12 HB 0.04 -0.07 0.12 -0.04 2.12 2.17 2cz4B1 VAL 12 HG13 0.04 0.02 -0.13 -0.04 0.97 0.85 2cz4B1 VAL 12 HG23 0.06 -0.01 -0.14 -0.04 0.95 0.82 2cz4B1 ALA 13 H -0.02 0.51 0.33 -0.55 8.40 8.67 2cz4B1 ALA 13 HA -0.03 0.23 0.54 -0.75 4.34 4.33 2cz4B1 ALA 13 HB3 -0.08 0.01 -0.02 -0.04 1.41 1.28 2cz4B1 GLU 14 H -0.02 0.20 0.18 -0.55 8.60 8.41 2cz4B1 GLU 14 HA 0.00 0.17 0.52 -0.75 4.29 4.23 2cz4B1 GLU 14 HB2 -0.03 -0.02 0.16 -0.04 2.09 2.15 2cz4B1 GLU 14 HB3 -0.01 -0.09 0.07 -0.04 1.99 1.92 2cz4B1 GLU 14 HG2 0.01 0.04 0.06 -0.04 2.34 2.41 2cz4B1 GLU 14 HG3 0.03 0.01 0.11 -0.04 2.34 2.45 2cz4B1 SER 15 H 0.01 0.83 0.41 -0.55 8.46 9.17 2cz4B1 SER 15 HA -0.01 0.06 0.30 -0.75 4.49 4.08 2cz4B1 SER 15 HB2 0.02 -0.03 0.00 -0.04 3.95 3.90 2cz4B1 SER 15 HB3 0.03 0.10 -0.16 -0.04 3.93 3.86 2cz4B1 LEU 16 H -0.01 0.14 -0.35 -0.55 8.37 7.60 2cz4B1 LEU 16 HA -0.01 0.08 0.41 -0.75 4.35 4.07 2cz4B1 LEU 16 HB2 -0.02 0.02 0.01 -0.04 1.64 1.60 2cz4B1 LEU 16 HB3 -0.01 0.03 0.07 -0.04 1.64 1.68 2cz4B1 LEU 16 HG 0.00 -0.04 0.02 -0.04 1.64 1.57 2cz4B1 LEU 16 HD13 0.01 0.02 0.02 -0.04 0.93 0.94 2cz4B1 LEU 16 HD23 0.00 0.01 0.01 -0.04 0.89 0.87 2cz4B1 LEU 17 H -0.07 0.57 -0.45 -0.55 8.37 7.88 2cz4B1 LEU 17 HA -0.09 0.13 0.66 -0.75 4.35 4.30 2cz4B1 LEU 17 HB2 -0.12 0.20 0.00 -0.04 1.64 1.68 2cz4B1 LEU 17 HB3 -0.12 -0.07 0.06 -0.04 1.64 1.47 2cz4B1 LEU 17 HG -0.26 -0.05 -0.09 -0.04 1.64 1.19 2cz4B1 LEU 17 HD13 -0.44 -0.00 -0.02 -0.04 0.93 0.42 2cz4B1 LEU 17 HD23 -0.42 0.01 -0.02 -0.04 0.89 0.43 2cz4B1 GLU 18 H -0.05 0.51 -0.37 -0.55 8.60 8.15 2cz4B1 GLU 18 HA -0.10 0.02 0.24 -0.75 4.29 3.70 2cz4B1 GLU 18 HB2 -0.03 0.13 0.12 -0.04 2.09 2.27 2cz4B1 GLU 18 HB3 -0.03 -0.02 0.08 -0.04 1.99 1.97 2cz4B1 GLU 18 HG2 -0.08 -0.03 -0.31 -0.04 2.34 1.88 2cz4B1 GLU 18 HG3 -0.08 -0.03 -0.05 -0.04 2.34 2.14 2cz4B1 LYS 19 H -0.04 0.20 -0.14 -0.55 8.42 7.89 2cz4B1 LYS 19 HA -0.05 0.06 0.35 -0.75 4.32 3.92 2cz4B1 LYS 19 HB2 -0.01 0.02 0.07 -0.04 1.87 1.91 2cz4B1 LYS 19 HB3 -0.02 0.01 0.06 -0.04 1.79 1.80 2cz4B1 LYS 19 HG2 -0.01 0.02 -0.28 -0.04 1.46 1.15 2cz4B1 LYS 19 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.40 2cz4B1 LYS 19 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.63 2cz4B1 LYS 19 HD3 -0.00 0.01 -0.04 -0.04 1.68 1.61 2cz4B1 LYS 19 HE2 0.00 0.01 -0.05 -0.04 2.99 2.91 2cz4B1 LYS 19 HE3 0.00 -0.00 -0.04 -0.04 2.99 2.91 2cz4B1 ARG 20 H -0.02 0.14 -0.27 -0.55 8.46 7.75 2cz4B1 ARG 20 HA 0.02 0.05 0.36 -0.75 4.34 4.02 2cz4B1 ARG 20 HB2 0.02 -0.01 0.10 -0.04 1.90 1.96 2cz4B1 ARG 20 HB3 0.13 0.06 -0.00 -0.04 1.80 1.95 2cz4B1 ARG 20 HG2 0.14 0.01 -0.02 -0.04 1.67 1.76 2cz4B1 ARG 20 HG3 0.04 -0.02 0.01 -0.04 1.67 1.66 2cz4B1 ARG 20 HD2 0.09 0.03 -0.03 -0.04 3.22 3.26 2cz4B1 ARG 20 HD3 0.01 0.02 -0.02 -0.04 3.22 3.19 2cz4B1 LEU 21 H -0.09 0.60 -0.09 -0.55 8.37 8.25 2cz4B1 LEU 21 HA -0.22 0.01 0.35 -0.75 4.35 3.74 2cz4B1 LEU 21 HB2 -0.17 0.06 0.02 -0.04 1.64 1.51 2cz4B1 LEU 21 HB3 -0.21 -0.04 -0.09 -0.04 1.64 1.26 2cz4B1 LEU 21 HG -0.19 0.09 -0.02 -0.04 1.64 1.48 2cz4B1 LEU 21 HD13 -0.16 -0.02 -0.20 -0.04 0.93 0.51 2cz4B1 LEU 21 HD23 -0.61 -0.01 -0.09 -0.04 0.89 0.14 2cz4B1 VAL 22 H -0.18 0.73 -0.09 -0.55 8.24 8.16 2cz4B1 VAL 22 HA -0.36 -0.01 0.34 -0.75 4.13 3.34 2cz4B1 VAL 22 HB -0.21 0.11 0.09 -0.04 2.12 2.07 2cz4B1 VAL 22 HG13 -0.22 -0.01 -0.20 -0.04 0.97 0.50 2cz4B1 VAL 22 HG23 -0.80 -0.01 -0.06 -0.04 0.95 0.05 2cz4B1 GLU 23 H -0.08 0.52 -0.27 -0.55 8.60 8.23 2cz4B1 GLU 23 HA -0.02 -0.00 0.41 -0.75 4.29 3.92 2cz4B1 GLU 23 HB2 -0.00 0.16 0.18 -0.04 2.09 2.39 2cz4B1 GLU 23 HB3 0.00 -0.06 -0.01 -0.04 1.99 1.88 2cz4B1 GLU 23 HG2 -0.00 -0.06 0.01 -0.04 2.34 2.25 2cz4B1 GLU 23 HG3 -0.02 0.13 0.07 -0.04 2.34 2.47 2cz4B1 GLU 24 H -0.04 0.57 -0.10 -0.55 8.60 8.49 2cz4B1 GLU 24 HA 0.02 0.01 0.40 -0.75 4.29 3.97 2cz4B1 GLU 24 HB2 -0.10 0.10 0.17 -0.04 2.09 2.22 2cz4B1 GLU 24 HB3 -0.03 -0.05 -0.07 -0.04 1.99 1.80 2cz4B1 GLU 24 HG2 0.13 0.09 -0.01 -0.04 2.34 2.52 2cz4B1 GLU 24 HG3 0.13 -0.05 -0.08 -0.04 2.34 2.30 2cz4B1 VAL 25 H -0.09 0.59 -0.09 -0.55 8.24 8.10 2cz4B1 VAL 25 HA -0.03 0.01 0.33 -0.75 4.13 3.69 2cz4B1 VAL 25 HB -0.03 -0.07 0.00 -0.04 2.12 1.98 2cz4B1 VAL 25 HG13 -0.09 0.03 -0.04 -0.04 0.97 0.83 2cz4B1 VAL 25 HG23 -0.08 0.05 -0.03 -0.04 0.95 0.85 2cz4B1 LYS 26 H -0.02 0.50 -0.19 -0.55 8.42 8.15 2cz4B1 LYS 26 HA 0.03 0.25 0.44 -0.75 4.32 4.29 2cz4B1 LYS 26 HB2 0.01 0.06 0.15 -0.04 1.87 2.05 2cz4B1 LYS 26 HB3 0.03 -0.04 -0.02 -0.04 1.79 1.72 2cz4B1 LYS 26 HG2 0.09 0.06 -0.05 -0.04 1.46 1.53 2cz4B1 LYS 26 HG3 0.04 0.07 0.01 -0.04 1.46 1.54 2cz4B1 LYS 26 HD2 0.05 -0.03 -0.09 -0.04 1.69 1.58 2cz4B1 LYS 26 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.63 2cz4B1 LYS 26 HE2 0.15 0.03 -0.10 -0.04 2.99 3.03 2cz4B1 LYS 26 HE3 0.30 -0.04 -0.10 -0.04 2.99 3.10 2cz4B1 ARG 27 H 0.00 0.55 -0.14 -0.55 8.46 8.32 2cz4B1 ARG 27 HA 0.01 -0.02 0.39 -0.75 4.34 3.97 2cz4B1 ARG 27 HB2 0.01 -0.03 0.13 -0.04 1.90 1.97 2cz4B1 ARG 27 HB3 0.01 0.19 0.22 -0.04 1.80 2.18 2cz4B1 ARG 27 HG2 0.02 0.00 -0.23 -0.04 1.67 1.42 2cz4B1 ARG 27 HG3 0.02 -0.06 0.02 -0.04 1.67 1.60 2cz4B1 ARG 27 HD2 0.03 -0.00 -0.03 -0.04 3.22 3.18 2cz4B1 ARG 27 HD3 0.03 -0.06 -0.03 -0.04 3.22 3.11 2cz4B1 LEU 28 H 0.00 0.38 -0.36 -0.55 8.37 7.84 2cz4B1 LEU 28 HA 0.01 0.10 0.66 -0.75 4.35 4.36 2cz4B1 LEU 28 HB2 -0.00 0.03 0.06 -0.04 1.64 1.69 2cz4B1 LEU 28 HB3 0.00 -0.11 0.10 -0.04 1.64 1.59 2cz4B1 LEU 28 HG 0.01 0.20 -0.02 -0.04 1.64 1.79 2cz4B1 LEU 28 HD13 0.01 -0.04 -0.18 -0.04 0.93 0.67 2cz4B1 LEU 28 HD23 0.02 -0.01 -0.08 -0.04 0.89 0.78 2cz4B1 GLY 29 H 0.01 0.52 -0.35 -0.55 8.43 8.07 2cz4B1 GLY 29 HA2 0.01 0.00 0.28 -0.51 4.01 3.80 2cz4B1 GLY 29 HA3 0.01 0.10 1.02 -0.51 4.01 4.63 2cz4B1 ALA 30 H 0.02 0.47 0.08 -0.55 8.40 8.43 2cz4B1 ALA 30 HA 0.05 0.02 0.49 -0.75 4.34 4.14 2cz4B1 ALA 30 HB3 0.03 -0.02 -0.09 -0.04 1.41 1.29 2cz4B1 LYS 31 H 0.13 0.16 0.29 -0.55 8.42 8.45 2cz4B1 LYS 31 HA 0.06 0.20 0.83 -0.75 4.32 4.66 2cz4B1 LYS 31 HB2 0.14 -0.04 0.16 -0.04 1.87 2.09 2cz4B1 LYS 31 HB3 0.01 -0.06 0.18 -0.04 1.79 1.88 2cz4B1 LYS 31 HG2 0.02 -0.01 -0.03 -0.04 1.46 1.40 2cz4B1 LYS 31 HG3 0.05 0.19 0.07 -0.04 1.46 1.73 2cz4B1 LYS 31 HD2 -0.01 0.04 0.20 -0.04 1.69 1.88 2cz4B1 LYS 31 HD3 -0.04 -0.09 0.10 -0.04 1.68 1.61 2cz4B1 LYS 31 HE2 -0.00 -0.05 0.01 -0.04 2.99 2.91 2cz4B1 LYS 31 HE3 0.01 0.09 -0.05 -0.04 2.99 3.00 2cz4B1 GLY 32 H 0.13 0.21 -0.01 -0.55 8.43 8.22 2cz4B1 GLY 32 HA2 0.06 0.11 0.44 -0.51 4.01 4.11 2cz4B1 GLY 32 HA3 0.12 0.02 0.35 -0.51 4.01 3.99 2cz4B1 TYR 33 H -0.19 0.32 0.23 -0.55 8.29 8.11 2cz4B1 TYR 33 HA -0.04 0.17 0.59 -0.75 4.56 4.53 2cz4B1 TYR 33 HB2 -0.03 -0.01 0.06 -0.04 3.06 3.03 2cz4B1 TYR 33 HB3 -0.02 0.15 -0.06 -0.04 2.98 3.01 2cz4B1 TYR 33 HD2 -0.01 0.01 -0.39 -0.04 7.15 6.72 2cz4B1 TYR 33 HE2 -0.01 0.00 -0.11 -0.04 6.85 6.69 2cz4B1 THR 34 H 0.11 0.64 0.42 -0.55 8.28 8.90 2cz4B1 THR 34 HA -0.04 0.17 0.98 -0.75 4.39 4.74 2cz4B1 THR 34 HB -0.01 -0.04 0.08 -0.04 4.32 4.31 2cz4B1 THR 34 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.14 2cz4B1 ILE 35 H 0.04 0.21 0.20 -0.55 8.25 8.16 2cz4B1 ILE 35 HA 0.04 0.40 1.28 -0.75 4.18 5.15 2cz4B1 ILE 35 HB 0.09 -0.02 0.08 -0.04 1.89 1.99 2cz4B1 ILE 35 HG12 0.05 0.04 -0.08 -0.04 1.49 1.47 2cz4B1 ILE 35 HG13 0.31 -0.08 -0.36 -0.04 1.21 1.04 2cz4B1 ILE 35 HG23 0.03 -0.02 -0.20 -0.04 0.93 0.70 2cz4B1 ILE 35 HD13 0.05 -0.00 -0.09 -0.04 0.88 0.79 2cz4B1 THR 36 H 0.00 0.55 0.36 -0.55 8.28 8.65 2cz4B1 THR 36 HA -0.05 0.19 0.90 -0.75 4.39 4.67 2cz4B1 THR 36 HB -0.02 -0.05 0.09 -0.04 4.32 4.29 2cz4B1 THR 36 HG23 -0.11 0.06 0.04 -0.04 1.22 1.17 2cz4B1 PRO 37 HA 0.08 0.14 0.73 -0.51 4.44 4.88 2cz4B1 PRO 37 HB2 0.23 0.06 0.10 -0.04 2.28 2.64 2cz4B1 PRO 37 HB3 0.08 0.04 0.18 -0.04 2.02 2.28 2cz4B1 PRO 37 HG2 -0.40 0.00 0.12 -0.04 2.03 1.71 2cz4B1 PRO 37 HG3 -0.14 0.02 0.10 -0.04 2.03 1.97 2cz4B1 PRO 37 HD2 -0.14 0.08 0.27 -0.04 3.68 3.85 2cz4B1 PRO 37 HD3 -0.05 0.13 0.12 -0.04 3.65 3.80 2cz4B1 ALA 38 H 0.20 0.65 0.26 -0.55 8.40 8.96 2cz4B1 ALA 38 HA 0.42 0.14 0.67 -0.75 4.34 4.82 2cz4B1 ALA 38 HB3 0.11 0.00 -0.29 -0.04 1.41 1.20 2cz4B1 ARG 39 H 0.25 0.28 0.14 -0.55 8.46 8.57 2cz4B1 ARG 39 HA 0.04 0.06 0.58 -0.75 4.34 4.28 2cz4B1 ARG 39 HB2 -0.11 0.05 0.04 -0.04 1.90 1.84 2cz4B1 ARG 39 HB3 -0.12 0.13 -0.11 -0.04 1.80 1.66 2cz4B1 ARG 39 HG2 -0.08 -0.09 -0.17 -0.04 1.67 1.28 2cz4B1 ARG 39 HG3 -0.15 0.00 -0.14 -0.04 1.67 1.34 2cz4B1 ARG 39 HD2 -0.47 0.03 -0.18 -0.04 3.22 2.56 2cz4B1 ARG 39 HD3 -1.10 0.05 -0.37 -0.04 3.22 1.77 2cz4B1 GLY 40 H -0.01 0.23 0.01 -0.55 8.43 8.11 2cz4B1 GLY 40 HA2 0.02 0.19 0.71 -0.51 4.01 4.42 2cz4B1 GLY 40 HA3 0.02 0.02 0.29 -0.51 4.01 3.83 2cz4B1 GLU 41 H 0.00 0.12 0.09 -0.55 8.60 8.27 2cz4B1 GLU 41 HA -0.01 -0.02 0.37 -0.75 4.29 3.88 2cz4B1 GLU 41 HB2 0.00 -0.01 0.15 -0.04 2.09 2.19 2cz4B1 GLU 41 HB3 -0.00 0.04 0.13 -0.04 1.99 2.12 2cz4B1 GLU 41 HG2 -0.00 0.02 -0.00 -0.04 2.34 2.31 2cz4B1 GLU 41 HG3 -0.01 0.02 -0.05 -0.04 2.34 2.25 2cz4B1 GLY 42 H -0.03 0.07 0.16 -0.55 8.43 8.08 2cz4B1 GLY 42 HA2 -0.04 0.02 0.24 -0.51 4.01 3.72 2cz4B1 GLY 42 HA3 -0.02 0.10 0.31 -0.51 4.01 3.89 2cz4B1 ASP 50 HA -0.14 0.03 0.30 -0.75 4.63 4.07 2cz4B1 ASP 50 HB2 -0.24 -0.01 0.17 -0.04 2.71 2.59 2cz4B1 ASP 50 HB3 -0.58 -0.02 0.06 -0.04 2.70 2.11 2cz4B1 TRP 51 H -0.07 0.21 0.08 -0.55 7.97 7.64 2cz4B1 TRP 51 HA 0.00 0.10 0.34 -0.75 4.62 4.31 2cz4B1 TRP 51 HB2 0.00 -0.00 0.06 -0.04 3.23 3.25 2cz4B1 TRP 51 HB3 0.00 -0.03 0.10 -0.04 3.23 3.26 2cz4B1 TRP 51 HD1 0.00 0.01 0.03 -0.04 7.22 7.23 2cz4B1 TRP 51 HE1 0.00 -0.01 -0.02 -0.04 10.20 10.14 2cz4B1 TRP 51 HE3 0.01 -0.02 -0.29 -0.04 7.59 7.25 2cz4B1 TRP 51 HZ2 0.01 -0.01 -0.05 -0.04 7.44 7.35 2cz4B1 TRP 51 HZ3 0.01 -0.14 -0.17 -0.04 7.13 6.78 2cz4B1 TRP 51 HH2 0.01 -0.01 -0.06 -0.04 7.19 7.08 2cz4B1 GLU 52 H 0.08 0.13 -0.37 -0.55 8.60 7.90 2cz4B1 GLU 52 HA 0.10 0.11 0.85 -0.75 4.29 4.59 2cz4B1 GLU 52 HB2 0.05 0.03 0.04 -0.04 2.09 2.16 2cz4B1 GLU 52 HB3 0.05 -0.00 0.01 -0.04 1.99 2.00 2cz4B1 GLU 52 HG2 0.08 0.02 -0.03 -0.04 2.34 2.37 2cz4B1 GLU 52 HG3 0.11 -0.05 -0.10 -0.04 2.34 2.25 2cz4B1 GLY 53 H 0.04 0.11 0.13 -0.55 8.43 8.17 2cz4B1 GLY 53 HA2 0.02 -0.04 0.35 -0.51 4.01 3.83 2cz4B1 GLY 53 HA3 0.01 0.12 0.50 -0.51 4.01 4.12 2cz4B1 GLN 54 H 0.05 0.06 -0.33 -0.55 8.47 7.71 2cz4B1 GLN 54 HA 0.01 0.22 0.95 -0.75 4.36 4.79 2cz4B1 GLN 54 HB2 0.08 0.12 0.15 -0.04 2.15 2.46 2cz4B1 GLN 54 HB3 0.02 -0.11 0.30 -0.04 2.02 2.19 2cz4B1 GLN 54 HG2 -0.03 0.17 -0.25 -0.04 2.40 2.25 2cz4B1 GLN 54 HG3 -0.11 -0.02 -0.22 -0.04 2.39 2.00 2cz4B1 GLN 54 HE21 -0.05 0.16 0.08 -0.04 6.97 7.12 2cz4B1 GLN 54 HE22 -0.07 -0.16 0.03 -0.04 7.69 7.45 2cz4B1 ASN 55 H 0.07 0.63 0.30 -0.55 8.53 8.99 2cz4B1 ASN 55 HA 0.02 -0.03 1.04 -0.75 4.76 5.05 2cz4B1 ASN 55 HB2 0.07 -0.02 -0.32 -0.04 2.88 2.58 2cz4B1 ASN 55 HB3 0.03 0.08 -0.01 -0.04 2.79 2.85 2cz4B1 ASN 55 HD21 0.02 0.02 -0.20 -0.04 7.03 6.83 2cz4B1 ASN 55 HD22 0.04 -0.01 -0.37 -0.04 7.74 7.36 2cz4B1 ILE 56 H 0.01 0.65 0.33 -0.55 8.25 8.69 2cz4B1 ILE 56 HA 0.05 0.22 0.95 -0.75 4.18 4.64 2cz4B1 ILE 56 HB 0.01 0.02 -0.05 -0.04 1.89 1.83 2cz4B1 ILE 56 HG12 -0.02 0.00 -0.19 -0.04 1.49 1.24 2cz4B1 ILE 56 HG13 -0.03 -0.03 -0.12 -0.04 1.21 0.99 2cz4B1 ILE 56 HG23 0.02 -0.03 -0.13 -0.04 0.93 0.76 2cz4B1 ILE 56 HD13 -0.05 -0.01 -0.15 -0.04 0.88 0.64 2cz4B1 ARG 57 H 0.02 0.70 0.29 -0.55 8.46 8.92 2cz4B1 ARG 57 HA -0.00 0.24 0.97 -0.75 4.34 4.79 2cz4B1 ARG 57 HB2 0.03 -0.02 -0.03 -0.04 1.90 1.84 2cz4B1 ARG 57 HB3 0.01 -0.04 0.17 -0.04 1.80 1.90 2cz4B1 ARG 57 HG2 -0.02 -0.00 -0.24 -0.04 1.67 1.37 2cz4B1 ARG 57 HG3 0.00 0.01 -0.09 -0.04 1.67 1.55 2cz4B1 ARG 57 HD2 0.06 -0.02 -0.11 -0.04 3.22 3.11 2cz4B1 ARG 57 HD3 0.05 0.00 -0.08 -0.04 3.22 3.16 2cz4B1 LEU 58 H -0.05 0.84 0.33 -0.55 8.37 8.94 2cz4B1 LEU 58 HA 0.01 0.25 1.00 -0.75 4.35 4.85 2cz4B1 LEU 58 HB2 -0.07 -0.05 -0.04 -0.04 1.64 1.44 2cz4B1 LEU 58 HB3 -0.09 -0.01 0.14 -0.04 1.64 1.65 2cz4B1 LEU 58 HG -0.16 -0.04 -0.15 -0.04 1.64 1.25 2cz4B1 LEU 58 HD13 -0.06 0.01 -0.41 -0.04 0.93 0.43 2cz4B1 LEU 58 HD23 -0.12 0.02 -0.10 -0.04 0.89 0.65 2cz4B1 GLU 59 H 0.02 0.65 0.42 -0.55 8.60 9.15 2cz4B1 GLU 59 HA -0.07 0.40 1.22 -0.75 4.29 5.08 2cz4B1 GLU 59 HB2 -0.02 -0.02 0.08 -0.04 2.09 2.09 2cz4B1 GLU 59 HB3 -0.05 -0.02 -0.09 -0.04 1.99 1.78 2cz4B1 GLU 59 HG2 -0.07 0.02 -0.12 -0.04 2.34 2.12 2cz4B1 GLU 59 HG3 -0.05 -0.04 -0.41 -0.04 2.34 1.81 2cz4B1 THR 60 H -0.06 0.59 0.34 -0.55 8.28 8.60 2cz4B1 THR 60 HA -0.03 0.08 0.84 -0.75 4.39 4.53 2cz4B1 THR 60 HB 0.03 0.01 -0.13 -0.04 4.32 4.19 2cz4B1 THR 60 HG23 -0.04 -0.00 -0.04 -0.04 1.22 1.09 2cz4B1 ILE 61 H -0.19 0.16 0.09 -0.55 8.25 7.76 2cz4B1 ILE 61 HA -0.16 0.29 1.01 -0.75 4.18 4.57 2cz4B1 ILE 61 HB -0.87 -0.02 0.13 -0.04 1.89 1.08 2cz4B1 ILE 61 HG12 -0.19 0.03 -0.11 -0.04 1.49 1.18 2cz4B1 ILE 61 HG13 -0.23 -0.09 -0.16 -0.04 1.21 0.70 2cz4B1 ILE 61 HG23 -0.32 0.00 -0.18 -0.04 0.93 0.39 2cz4B1 ILE 61 HD13 -0.32 -0.00 -0.09 -0.04 0.88 0.44 2cz4B1 VAL 62 H -0.08 0.64 0.37 -0.55 8.24 8.61 2cz4B1 VAL 62 HA 0.01 0.31 0.85 -0.75 4.13 4.54 2cz4B1 VAL 62 HB -0.01 -0.08 0.06 -0.04 2.12 2.04 2cz4B1 VAL 62 HG13 -0.01 0.00 -0.33 -0.04 0.97 0.59 2cz4B1 VAL 62 HG23 -0.04 0.02 -0.20 -0.04 0.95 0.70 2cz4B1 SER 63 H -0.00 0.24 0.17 -0.55 8.46 8.32 2cz4B1 SER 63 HA -0.04 0.14 0.59 -0.75 4.49 4.43 2cz4B1 SER 63 HB2 -0.03 -0.02 0.18 -0.04 3.95 4.04 2cz4B1 SER 63 HB3 -0.01 0.19 0.16 -0.04 3.93 4.22 2cz4B1 GLU 64 H -0.04 0.22 0.17 -0.55 8.60 8.40 2cz4B1 GLU 64 HA -0.03 0.10 0.34 -0.75 4.29 3.94 2cz4B1 GLU 64 HB2 -0.03 -0.03 0.11 -0.04 2.09 2.10 2cz4B1 GLU 64 HB3 -0.02 0.05 -0.01 -0.04 1.99 1.97 2cz4B1 GLU 64 HG2 -0.04 0.04 0.01 -0.04 2.34 2.31 2cz4B1 GLU 64 HG3 -0.06 -0.02 0.10 -0.04 2.34 2.32 2cz4B1 GLU 65 H -0.02 0.10 -0.10 -0.55 8.60 8.03 2cz4B1 GLU 65 HA -0.01 0.10 0.47 -0.75 4.29 4.09 2cz4B1 GLU 65 HB2 -0.01 0.01 0.07 -0.04 2.09 2.12 2cz4B1 GLU 65 HB3 -0.01 0.08 0.01 -0.04 1.99 2.04 2cz4B1 GLU 65 HG2 -0.01 0.07 0.03 -0.04 2.34 2.39 2cz4B1 GLU 65 HG3 -0.01 -0.02 0.01 -0.04 2.34 2.28 2cz4B1 VAL 66 H -0.01 0.06 -0.18 -0.55 8.24 7.55 2cz4B1 VAL 66 HA -0.00 0.16 0.47 -0.75 4.13 4.00 2cz4B1 VAL 66 HB -0.01 -0.09 0.09 -0.04 2.12 2.07 2cz4B1 VAL 66 HG13 -0.00 0.06 -0.20 -0.04 0.97 0.78 2cz4B1 VAL 66 HG23 0.00 0.06 0.10 -0.04 0.95 1.07 2cz4B1 ALA 67 H -0.02 0.48 -0.33 -0.55 8.40 7.99 2cz4B1 ALA 67 HA -0.02 0.03 0.30 -0.75 4.34 3.89 2cz4B1 ALA 67 HB3 -0.02 0.04 -0.02 -0.04 1.41 1.37 2cz4B1 LEU 68 H -0.01 0.43 -0.16 -0.55 8.37 8.08 2cz4B1 LEU 68 HA -0.02 0.01 0.39 -0.75 4.35 3.98 2cz4B1 LEU 68 HB2 -0.01 0.11 0.12 -0.04 1.64 1.82 2cz4B1 LEU 68 HB3 -0.01 -0.02 0.03 -0.04 1.64 1.60 2cz4B1 LEU 68 HG -0.01 0.04 0.03 -0.04 1.64 1.66 2cz4B1 LEU 68 HD13 -0.01 -0.01 -0.00 -0.04 0.93 0.87 2cz4B1 LEU 68 HD23 -0.01 -0.02 -0.06 -0.04 0.89 0.75 2cz4B1 ARG 69 H -0.01 0.39 -0.32 -0.55 8.46 7.97 2cz4B1 ARG 69 HA -0.00 0.01 0.45 -0.75 4.34 4.04 2cz4B1 ARG 69 HB2 -0.00 0.12 0.24 -0.04 1.90 2.22 2cz4B1 ARG 69 HB3 0.00 0.00 0.00 -0.04 1.80 1.77 2cz4B1 ARG 69 HG2 0.00 -0.07 0.04 -0.04 1.67 1.60 2cz4B1 ARG 69 HG3 -0.00 0.04 0.01 -0.04 1.67 1.67 2cz4B1 ARG 69 HD2 0.01 -0.03 0.03 -0.04 3.22 3.18 2cz4B1 ARG 69 HD3 0.00 -0.05 0.01 -0.04 3.22 3.14 2cz4B1 ILE 70 H -0.01 0.61 -0.12 -0.55 8.25 8.18 2cz4B1 ILE 70 HA -0.01 0.04 0.40 -0.75 4.18 3.86 2cz4B1 ILE 70 HB -0.02 0.13 0.14 -0.04 1.89 2.10 2cz4B1 ILE 70 HG12 -0.02 -0.03 -0.02 -0.04 1.49 1.37 2cz4B1 ILE 70 HG13 -0.01 0.20 0.06 -0.04 1.21 1.41 2cz4B1 ILE 70 HG23 -0.05 -0.03 -0.19 -0.04 0.93 0.62 2cz4B1 ILE 70 HD13 -0.02 -0.03 -0.10 -0.04 0.88 0.69 2cz4B1 LEU 71 H -0.02 0.59 -0.07 -0.55 8.37 8.33 2cz4B1 LEU 71 HA -0.01 0.00 0.35 -0.75 4.35 3.93 2cz4B1 LEU 71 HB2 -0.03 0.04 0.08 -0.04 1.64 1.70 2cz4B1 LEU 71 HB3 -0.04 -0.03 -0.03 -0.04 1.64 1.50 2cz4B1 LEU 71 HG -0.02 0.25 0.04 -0.04 1.64 1.86 2cz4B1 LEU 71 HD13 -0.01 -0.03 -0.14 -0.04 0.93 0.71 2cz4B1 LEU 71 HD23 -0.01 -0.00 -0.15 -0.04 0.89 0.69 2cz4B1 GLN 72 H -0.01 0.62 -0.22 -0.55 8.47 8.32 2cz4B1 GLN 72 HA -0.04 0.00 0.46 -0.75 4.36 4.03 2cz4B1 GLN 72 HB2 -0.01 0.01 0.13 -0.04 2.15 2.24 2cz4B1 GLN 72 HB3 -0.00 0.12 0.16 -0.04 2.02 2.26 2cz4B1 GLN 72 HG2 0.01 -0.00 -0.21 -0.04 2.40 2.15 2cz4B1 GLN 72 HG3 -0.01 -0.05 0.04 -0.04 2.39 2.33 2cz4B1 GLN 72 HE21 0.00 -0.04 -0.02 -0.04 6.97 6.88 2cz4B1 GLN 72 HE22 0.00 0.05 -0.01 -0.04 7.69 7.70 2cz4B1 ARG 73 H 0.02 0.57 -0.18 -0.55 8.46 8.31 2cz4B1 ARG 73 HA 0.07 -0.00 0.46 -0.75 4.34 4.11 2cz4B1 ARG 73 HB2 0.05 0.06 0.12 -0.04 1.90 2.09 2cz4B1 ARG 73 HB3 0.04 0.13 0.18 -0.04 1.80 2.11 2cz4B1 ARG 73 HG2 0.09 0.02 -0.04 -0.04 1.67 1.70 2cz4B1 ARG 73 HG3 0.19 -0.05 -0.21 -0.04 1.67 1.56 2cz4B1 ARG 73 HD2 0.14 -0.01 -0.02 -0.04 3.22 3.29 2cz4B1 ARG 73 HD3 0.13 -0.09 0.09 -0.04 3.22 3.31 2cz4B1 LEU 74 H 0.06 0.65 -0.12 -0.55 8.37 8.41 2cz4B1 LEU 74 HA 0.30 -0.03 0.42 -0.75 4.35 4.28 2cz4B1 LEU 74 HB2 0.11 0.13 0.12 -0.04 1.64 1.95 2cz4B1 LEU 74 HB3 0.35 -0.07 -0.05 -0.04 1.64 1.83 2cz4B1 LEU 74 HG -0.04 0.15 0.00 -0.04 1.64 1.71 2cz4B1 LEU 74 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 2cz4B1 LEU 74 HD23 -0.33 -0.02 -0.07 -0.04 0.89 0.43 2cz4B1 GLN 75 H -0.02 0.64 -0.10 -0.55 8.47 8.45 2cz4B1 GLN 75 HA -0.29 -0.03 0.43 -0.75 4.36 3.72 2cz4B1 GLN 75 HB2 -0.30 0.00 0.12 -0.04 2.15 1.93 2cz4B1 GLN 75 HB3 -0.09 0.10 0.16 -0.04 2.02 2.14 2cz4B1 GLN 75 HG2 -0.09 0.03 -0.23 -0.04 2.40 2.08 2cz4B1 GLN 75 HG3 -0.26 -0.04 0.04 -0.04 2.39 2.09 2cz4B1 GLN 75 HE21 -0.05 -0.04 -0.02 -0.04 6.97 6.82 2cz4B1 GLN 75 HE22 -0.05 0.02 -0.06 -0.04 7.69 7.56 2cz4B1 GLU 76 H 0.06 0.50 -0.22 -0.55 8.60 8.39 2cz4B1 GLU 76 HA 0.03 0.05 0.56 -0.75 4.29 4.18 2cz4B1 GLU 76 HB2 0.02 -0.04 0.10 -0.04 2.09 2.13 2cz4B1 GLU 76 HB3 0.06 0.07 0.21 -0.04 1.99 2.30 2cz4B1 GLU 76 HG2 0.05 0.03 -0.36 -0.04 2.34 2.02 2cz4B1 GLU 76 HG3 0.03 -0.05 -0.00 -0.04 2.34 2.27 2cz4B1 GLU 77 H 0.18 0.68 0.10 -0.55 8.60 9.01 2cz4B1 GLU 77 HA 0.06 0.17 0.80 -0.75 4.29 4.57 2cz4B1 GLU 77 HB2 0.21 0.06 0.06 -0.04 2.09 2.38 2cz4B1 GLU 77 HB3 -0.14 -0.06 0.03 -0.04 1.99 1.78 2cz4B1 GLU 77 HG2 0.04 -0.01 -0.05 -0.04 2.34 2.28 2cz4B1 GLU 77 HG3 0.09 -0.00 0.02 -0.04 2.34 2.41 2cz4B1 TYR 78 H 0.41 0.44 0.09 -0.55 8.29 8.68 2cz4B1 TYR 78 HA 0.30 0.18 1.04 -0.75 4.56 5.33 2cz4B1 TYR 78 HB2 0.18 0.05 0.13 -0.04 3.06 3.38 2cz4B1 TYR 78 HB3 0.12 -0.06 -0.07 -0.04 2.98 2.93 2cz4B1 TYR 78 HD2 0.03 0.02 -0.07 -0.04 7.15 7.09 2cz4B1 TYR 78 HE2 -0.01 -0.02 -0.12 -0.04 6.85 6.65 2cz4B1 PHE 79 H 0.52 0.62 0.17 -0.55 8.34 9.10 2cz4B1 PHE 79 HA 0.09 0.03 0.38 -0.75 4.62 4.38 2cz4B1 PHE 79 HB2 0.04 0.20 0.25 -0.04 3.15 3.60 2cz4B1 PHE 79 HB3 0.01 -0.02 0.01 -0.04 3.06 3.03 2cz4B1 PHE 79 HD2 0.06 0.06 -0.15 -0.04 7.28 7.21 2cz4B1 PHE 79 HE2 0.03 -0.04 -0.07 -0.04 7.38 7.25 2cz4B1 PHE 79 HZ 0.04 -0.17 -0.08 -0.04 7.32 7.08 2cz4B1 PRO 80 HA -0.09 0.07 0.51 -0.51 4.44 4.42 2cz4B1 PRO 80 HB2 -0.87 0.01 -0.03 -0.04 2.28 1.34 2cz4B1 PRO 80 HB3 -0.23 -0.04 0.07 -0.04 2.02 1.78 2cz4B1 PRO 80 HG2 -0.12 0.14 0.04 -0.04 2.03 2.05 2cz4B1 PRO 80 HG3 -0.04 -0.01 0.03 -0.04 2.03 1.97 2cz4B1 PRO 80 HD2 -0.11 0.06 -0.48 -0.04 3.68 3.11 2cz4B1 PRO 80 HD3 0.12 0.25 -0.11 -0.04 3.65 3.87 2cz4B1 HIS 81 H -0.28 0.24 -0.32 -0.55 8.41 7.51 2cz4B1 HIS 81 HA -0.21 0.17 0.84 -0.75 4.63 4.67 2cz4B1 HIS 81 HB2 -0.54 0.06 0.03 -0.04 3.26 2.76 2cz4B1 HIS 81 HB3 -0.56 -0.08 0.10 -0.04 3.20 2.62 2cz4B1 HIS 81 HD2 -0.11 0.01 -0.12 -0.04 6.97 6.70 2cz4B1 HIS 81 HE1 -0.05 0.02 0.01 -0.04 7.75 7.69 2cz4B1 TYR 82 H 0.02 0.50 0.01 -0.55 8.29 8.27 2cz4B1 TYR 82 HA 0.01 0.12 0.83 -0.75 4.56 4.77 2cz4B1 TYR 82 HB2 0.04 0.06 -0.11 -0.04 3.06 3.01 2cz4B1 TYR 82 HB3 0.01 -0.10 0.01 -0.04 2.98 2.86 2cz4B1 TYR 82 HD2 0.07 0.02 0.03 -0.04 7.15 7.22 2cz4B1 TYR 82 HE2 -0.03 -0.00 -0.02 -0.04 6.85 6.76 2cz4B1 ALA 83 H 0.12 0.09 0.12 -0.55 8.40 8.19 2cz4B1 ALA 83 HA -0.05 0.15 0.65 -0.75 4.34 4.34 2cz4B1 ALA 83 HB3 0.01 -0.01 0.12 -0.04 1.41 1.48 2cz4B1 VAL 84 H -0.32 0.35 0.20 -0.55 8.24 7.92 2cz4B1 VAL 84 HA -0.14 0.30 1.05 -0.75 4.13 4.59 2cz4B1 VAL 84 HB -1.09 0.01 -0.09 -0.04 2.12 0.90 2cz4B1 VAL 84 HG13 -0.14 -0.01 -0.17 -0.04 0.97 0.61 2cz4B1 VAL 84 HG23 -0.04 -0.01 -0.42 -0.04 0.95 0.43 2cz4B1 ILE 85 H -0.06 0.58 0.38 -0.55 8.25 8.60 2cz4B1 ILE 85 HA 0.12 0.18 0.92 -0.75 4.18 4.64 2cz4B1 ILE 85 HB 0.09 -0.09 0.14 -0.04 1.89 1.99 2cz4B1 ILE 85 HG12 0.06 0.06 -0.07 -0.04 1.49 1.51 2cz4B1 ILE 85 HG13 0.01 -0.03 -0.34 -0.04 1.21 0.80 2cz4B1 ILE 85 HG23 0.26 0.00 -0.11 -0.04 0.93 1.04 2cz4B1 ILE 85 HD13 0.06 -0.01 -0.08 -0.04 0.88 0.81 2cz4B1 ALA 86 H 0.36 0.28 0.16 -0.55 8.40 8.65 2cz4B1 ALA 86 HA 0.01 0.39 1.00 -0.75 4.34 4.99 2cz4B1 ALA 86 HB3 0.21 -0.00 -0.03 -0.04 1.41 1.55 2cz4B1 TYR 87 H -0.26 0.60 0.40 -0.55 8.29 8.48 2cz4B1 TYR 87 HA 0.02 0.14 0.70 -0.75 4.56 4.66 2cz4B1 TYR 87 HB2 0.02 -0.01 0.14 -0.04 3.06 3.17 2cz4B1 TYR 87 HB3 0.04 0.09 -0.10 -0.04 2.98 2.97 2cz4B1 TYR 87 HD2 0.03 -0.00 -0.31 -0.04 7.15 6.82 2cz4B1 TYR 87 HE2 0.02 -0.00 -0.16 -0.04 6.85 6.67 2cz4B1 VAL 88 H 0.19 0.25 0.23 -0.55 8.24 8.35 2cz4B1 VAL 88 HA 0.02 0.36 1.17 -0.75 4.13 4.92 2cz4B1 VAL 88 HB 0.00 0.00 -0.17 -0.04 2.12 1.92 2cz4B1 VAL 88 HG13 0.04 -0.01 -0.02 -0.04 0.97 0.93 2cz4B1 VAL 88 HG23 -0.00 0.00 -0.15 -0.04 0.95 0.77 2cz4B1 GLU 89 H 0.04 0.61 0.39 -0.55 8.60 9.09 2cz4B1 GLU 89 HA 0.07 0.17 0.94 -0.75 4.29 4.72 2cz4B1 GLU 89 HB2 0.07 -0.01 0.03 -0.04 2.09 2.13 2cz4B1 GLU 89 HB3 0.07 0.08 0.03 -0.04 1.99 2.13 2cz4B1 GLU 89 HG2 0.10 0.02 -0.01 -0.04 2.34 2.41 2cz4B1 GLU 89 HG3 0.23 -0.05 -0.35 -0.04 2.34 2.13 2cz4B1 ASN 90 H 0.05 0.16 0.19 -0.55 8.53 8.39 2cz4B1 ASN 90 HA 0.01 0.19 0.83 -0.75 4.76 5.03 2cz4B1 ASN 90 HB2 0.05 -0.02 0.11 -0.04 2.88 2.98 2cz4B1 ASN 90 HB3 0.09 -0.01 0.14 -0.04 2.79 2.97 2cz4B1 ASN 90 HD21 0.31 -0.01 -0.06 -0.04 7.03 7.23 2cz4B1 ASN 90 HD22 0.21 -0.02 -0.07 -0.04 7.74 7.82 2cz4B1 VAL 91 H -0.04 0.63 0.33 -0.55 8.24 8.62 2cz4B1 VAL 91 HA 0.16 0.18 0.79 -0.75 4.13 4.50 2cz4B1 VAL 91 HB 0.04 0.04 -0.12 -0.04 2.12 2.05 2cz4B1 VAL 91 HG13 0.03 -0.01 -0.31 -0.04 0.97 0.64 2cz4B1 VAL 91 HG23 -0.06 -0.02 -0.37 -0.04 0.95 0.46 2cz4B1 TRP 92 H 0.31 0.25 0.11 -0.55 7.97 8.10 2cz4B1 TRP 92 HA 0.01 0.22 0.71 -0.75 4.62 4.80 2cz4B1 TRP 92 HB2 0.00 -0.01 0.06 -0.04 3.23 3.24 2cz4B1 TRP 92 HB3 0.01 0.00 -0.16 -0.04 3.23 3.04 2cz4B1 TRP 92 HD1 0.00 -0.06 -0.34 -0.04 7.22 6.79 2cz4B1 TRP 92 HE1 0.00 0.00 -0.09 -0.04 10.20 10.07 2cz4B1 TRP 92 HE3 0.01 -0.03 -0.43 -0.04 7.59 7.10 2cz4B1 TRP 92 HZ2 0.01 -0.01 -0.01 -0.04 7.44 7.38 2cz4B1 TRP 92 HZ3 0.01 0.12 0.01 -0.04 7.13 7.24 2cz4B1 TRP 92 HH2 0.01 -0.00 0.02 -0.04 7.19 7.17 2cz4B1 VAL 93 H 0.02 0.77 0.24 -0.55 8.24 8.72 2cz4B1 VAL 93 HA 0.09 0.17 0.91 -0.75 4.13 4.53 2cz4B1 VAL 93 HB 0.04 -0.06 0.01 -0.04 2.12 2.07 2cz4B1 VAL 93 HG13 0.08 0.06 -0.16 -0.04 0.97 0.91 2cz4B1 VAL 93 HG23 -0.06 0.02 -0.31 -0.04 0.95 0.56 2cz4B1 VAL 94 H 0.08 0.16 0.16 -0.55 8.24 8.09 2cz4B1 VAL 94 HA 0.08 0.33 0.70 -0.75 4.13 4.48 2cz4B1 VAL 94 HB 0.06 -0.03 0.16 -0.04 2.12 2.26 2cz4B1 VAL 94 HG13 0.04 0.02 -0.05 -0.04 0.97 0.94 2cz4B1 VAL 94 HG23 0.06 0.01 0.04 -0.04 0.95 1.02 2cz4B1 ARG 95 H 0.06 0.64 0.31 -0.55 8.46 8.91 2cz4B1 ARG 95 HA 0.02 -0.01 0.34 -0.75 4.34 3.93 2cz4B1 ARG 95 HB2 0.02 0.18 -0.04 -0.04 1.90 2.02 2cz4B1 ARG 95 HB3 -0.01 -0.06 0.21 -0.04 1.80 1.90 2cz4B1 ARG 95 HG2 0.03 -0.00 -0.09 -0.04 1.67 1.56 2cz4B1 ARG 95 HG3 0.01 0.01 -0.03 -0.04 1.67 1.62 2cz4B1 ARG 95 HD2 -0.00 -0.03 0.06 -0.04 3.22 3.20 2cz4B1 ARG 95 HD3 0.02 0.01 0.10 -0.04 3.22 3.31 2cz4B1 GLY 96 H 0.07 0.32 -0.41 -0.55 8.43 7.86 2cz4B1 GLY 96 HA2 0.29 0.12 0.18 -0.51 4.01 4.09 2cz4B1 GLY 96 HA3 0.11 0.06 0.13 -0.51 4.01 3.80 2cz4B1 GLU 97 H 0.01 0.07 -0.48 -0.55 8.60 7.64 2cz4B1 GLU 97 HA -0.01 0.03 0.27 -0.75 4.29 3.84 2cz4B1 GLU 97 HB2 -0.02 0.03 -0.02 -0.04 2.09 2.03 2cz4B1 GLU 97 HB3 -0.02 0.04 -0.03 -0.04 1.99 1.94 2cz4B1 GLU 97 HG2 -0.01 0.04 -0.01 -0.04 2.34 2.32 2cz4B1 GLU 97 HG3 -0.01 0.00 -0.01 -0.04 2.34 2.28 2cz4B1 LYS 98 H -0.10 0.31 -0.39 -0.55 8.42 7.69 2cz4B1 LYS 98 HA -0.11 0.04 0.35 -0.75 4.32 3.84 2cz4B1 LYS 98 HB2 -0.25 0.00 0.07 -0.04 1.87 1.65 2cz4B1 LYS 98 HB3 -0.18 -0.01 0.10 -0.04 1.79 1.65 2cz4B1 LYS 98 HG2 -0.48 0.10 0.03 -0.04 1.46 1.08 2cz4B1 LYS 98 HG3 -1.16 0.02 -0.26 -0.04 1.46 0.03 2cz4B1 LYS 98 HD2 -0.65 -0.03 -0.05 -0.04 1.69 0.92 2cz4B1 LYS 98 HD3 -0.33 -0.03 -0.02 -0.04 1.68 1.27 2cz4B1 LYS 98 HE2 -0.14 -0.06 0.05 -0.04 2.99 2.80 2cz4B1 LYS 98 HE3 -0.13 0.21 0.04 -0.04 2.99 3.07 2cz4B1 TYR 99 H -0.04 0.54 -0.23 -0.55 8.29 8.01 2cz4B1 TYR 99 HA -0.02 0.11 0.56 -0.75 4.56 4.46 2cz4B1 TYR 99 HB2 -0.03 0.03 -0.04 -0.04 3.06 2.97 2cz4B1 TYR 99 HB3 -0.02 0.12 0.07 -0.04 2.98 3.11 2cz4B1 TYR 99 HD2 -0.02 -0.01 0.02 -0.04 7.15 7.09 2cz4B1 TYR 99 HE2 -0.02 0.01 -0.10 -0.04 6.85 6.71 2cz4B1 VAL 100 H 0.02 0.39 -0.41 -0.55 8.24 7.70 2cz4B1 VAL 100 HA 0.02 -0.04 0.38 -0.75 4.13 3.74 2cz4B1 VAL 100 HB -0.01 0.23 0.12 -0.04 2.12 2.42 2cz4B1 VAL 100 HG13 -0.01 -0.03 0.06 -0.04 0.97 0.95 2cz4B1 VAL 100 HG23 -0.00 -0.02 -0.04 -0.04 0.95 0.84