============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TYR 7 0.840 7.449 1.746 -6.880 -99.200 -91.000 TRP 27 1.040 -7.998 24.617 -25.528 -99.200 -91.000 TRP6 27 1.020 -8.047 25.860 -27.532 -99.200 -91.000 TYR 35 0.840 3.005 20.637 -21.044 -99.200 -91.000 TRP 47 1.040 -4.663 14.506 -23.618 -99.200 -91.000 TRP6 47 1.020 -5.566 12.769 -24.935 -99.200 -91.000 PHE 61 1.000 -2.338 9.357 -32.847 -99.200 -91.000 HIS 67 0.900 15.319 6.644 -20.343 -99.200 -91.000 HIS 70 0.900 8.225 0.258 -19.134 -99.200 -91.000 PHE 71 1.000 10.757 -6.619 -19.138 -99.200 -91.000 HIS 81 0.900 -15.782 16.423 -12.048 -99.200 -91.000 HIS 85 0.900 -24.344 19.264 -17.080 -99.200 -91.000 PHE 89 1.000 -17.676 8.610 -19.327 -99.200 -91.000 TYR 93 0.840 -7.684 2.581 -22.087 -99.200 -91.000 TYR 97 0.840 3.384 -4.970 -28.370 -99.200 -91.000 TRP 104 1.040 3.436 2.396 -34.849 -99.200 -91.000 TRP6 104 1.020 2.305 3.726 -36.436 -99.200 -91.000 TRP 107 1.040 -2.070 -6.289 -23.871 -99.200 -91.000 TRP6 107 1.020 -4.310 -6.365 -23.136 -99.200 -91.000 HIS 111 0.900 -12.385 -12.435 -21.510 -99.200 -91.000 TYR 123 0.840 -13.268 3.873 -4.861 -99.200 -91.000 PHE 126 1.000 -10.427 0.470 -14.224 -99.200 -91.000 PHE 138 1.000 9.717 3.850 -29.221 -99.200 -91.000 PHE 141 1.000 -2.596 3.419 -22.936 -99.200 -91.000 HIS 147 0.900 -21.374 7.282 -27.673 -99.200 -91.000 TYR 158 0.840 1.265 2.873 -12.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4fA16 ASN 26 H 0.03 0.12 -0.05 -0.55 8.53 8.07 2z4fA16 ASN 26 HA 0.04 -0.08 0.18 -0.75 4.76 4.15 2z4fA16 ASN 26 HB2 0.05 -0.00 0.10 -0.04 2.88 2.99 2z4fA16 ASN 26 HB3 0.09 0.04 0.10 -0.04 2.79 2.97 2z4fA16 ASN 26 HD21 0.07 0.02 0.02 -0.04 7.03 7.11 2z4fA16 ASN 26 HD22 0.04 -0.00 0.01 -0.04 7.74 7.75 2z4fA16 PRO 27 HA 0.03 0.11 0.38 -0.51 4.44 4.45 2z4fA16 PRO 27 HB2 0.03 0.01 -0.02 -0.04 2.28 2.26 2z4fA16 PRO 27 HB3 0.02 0.03 0.08 -0.04 2.02 2.12 2z4fA16 PRO 27 HG2 0.02 0.00 -0.00 -0.04 2.03 2.01 2z4fA16 PRO 27 HG3 0.02 0.06 0.04 -0.04 2.03 2.10 2z4fA16 PRO 27 HD2 0.02 0.09 0.16 -0.04 3.68 3.91 2z4fA16 PRO 27 HD3 0.02 0.14 0.13 -0.04 3.65 3.90 2z4fA16 ALA 28 H 0.07 0.05 -0.41 -0.55 8.40 7.57 2z4fA16 ALA 28 HA 0.10 -0.02 0.44 -0.75 4.34 4.11 2z4fA16 ALA 28 HB3 0.20 -0.00 -0.04 -0.04 1.41 1.52 2z4fA16 ILE 29 H 0.08 -0.06 0.24 -0.55 8.25 7.97 2z4fA16 ILE 29 HA -0.02 0.28 0.92 -0.75 4.18 4.60 2z4fA16 ILE 29 HB -0.01 0.01 0.03 -0.04 1.89 1.89 2z4fA16 ILE 29 HG12 0.02 0.09 0.03 -0.04 1.49 1.59 2z4fA16 ILE 29 HG13 0.04 -0.29 0.19 -0.04 1.21 1.11 2z4fA16 ILE 29 HG23 0.02 0.04 -0.21 -0.04 0.93 0.74 2z4fA16 ILE 29 HD13 0.01 0.00 -0.09 -0.04 0.88 0.77 2z4fA16 CYS 30 H 0.06 -0.05 0.17 -0.55 8.50 8.13 2z4fA16 CYS 30 HA -0.01 0.24 0.78 -0.75 4.58 4.83 2z4fA16 CYS 30 HB2 0.01 0.05 -0.14 -0.04 2.97 2.85 2z4fA16 CYS 30 HB3 0.04 -0.01 0.07 -0.04 2.97 3.03 2z4fA16 ARG 31 H 0.19 0.01 0.02 -0.55 8.46 8.12 2z4fA16 ARG 31 HA 0.13 0.11 0.89 -0.75 4.34 4.71 2z4fA16 ARG 31 HB2 0.11 0.01 0.07 -0.04 1.90 2.05 2z4fA16 ARG 31 HB3 0.08 0.04 -0.04 -0.04 1.80 1.85 2z4fA16 ARG 31 HG2 0.13 -0.29 0.09 -0.04 1.67 1.55 2z4fA16 ARG 31 HG3 0.17 0.08 -0.15 -0.04 1.67 1.73 2z4fA16 ARG 31 HD2 0.05 -0.02 -0.09 -0.04 3.22 3.13 2z4fA16 ARG 31 HD3 0.02 0.04 -0.08 -0.04 3.22 3.16 2z4fA16 TYR 32 H 0.37 -0.04 -0.08 -0.55 8.29 7.99 2z4fA16 TYR 32 HA 0.16 0.02 0.34 -0.75 4.56 4.32 2z4fA16 TYR 32 HB2 0.02 -0.00 0.04 -0.04 3.06 3.08 2z4fA16 TYR 32 HB3 0.00 0.10 -0.00 -0.04 2.98 3.04 2z4fA16 TYR 32 HD2 0.03 -0.14 -0.09 -0.04 7.15 6.90 2z4fA16 TYR 32 HE2 0.02 0.05 -0.10 -0.04 6.85 6.78 2z4fA16 PRO 33 HA -0.60 0.33 0.60 -0.51 4.44 4.25 2z4fA16 PRO 33 HB2 -0.40 -0.32 0.17 -0.04 2.28 1.68 2z4fA16 PRO 33 HB3 -1.36 0.14 0.19 -0.04 2.02 0.95 2z4fA16 PRO 33 HG2 -0.13 -0.04 -0.08 -0.04 2.03 1.74 2z4fA16 PRO 33 HG3 -0.17 0.07 0.01 -0.04 2.03 1.91 2z4fA16 PRO 33 HD2 -0.06 0.11 0.14 -0.04 3.68 3.83 2z4fA16 PRO 33 HD3 0.06 0.15 0.15 -0.04 3.65 3.97 2z4fA16 LEU 34 H -0.25 0.16 0.17 -0.55 8.37 7.90 2z4fA16 LEU 34 HA -0.10 0.17 0.40 -0.75 4.35 4.07 2z4fA16 LEU 34 HB2 -0.15 -0.18 0.12 -0.04 1.64 1.39 2z4fA16 LEU 34 HB3 -0.20 0.05 0.08 -0.04 1.64 1.53 2z4fA16 LEU 34 HG -0.06 0.05 0.00 -0.04 1.64 1.59 2z4fA16 LEU 34 HD13 -0.18 -0.06 0.15 -0.04 0.93 0.80 2z4fA16 LEU 34 HD23 -0.10 0.03 -0.06 -0.04 0.89 0.72 2z4fA16 GLY 35 H -0.14 -0.11 0.03 -0.55 8.43 7.67 2z4fA16 GLY 35 HA2 -0.05 0.14 0.22 -0.51 4.01 3.81 2z4fA16 GLY 35 HA3 -0.07 0.26 0.58 -0.51 4.01 4.27 2z4fA16 MET 36 H -0.12 0.06 0.17 -0.55 8.47 8.04 2z4fA16 MET 36 HA -0.08 0.20 0.52 -0.75 4.52 4.40 2z4fA16 MET 36 HB2 -0.11 0.10 0.13 -0.04 2.15 2.22 2z4fA16 MET 36 HB3 -0.13 -0.13 0.22 -0.04 2.03 1.95 2z4fA16 MET 36 HG2 -0.11 0.07 -0.02 -0.04 2.63 2.53 2z4fA16 MET 36 HG3 -0.08 -0.01 -0.29 -0.04 2.56 2.14 2z4fA16 MET 36 HE3 -0.04 -0.02 -0.02 -0.04 2.10 1.98 2z4fA16 SER 37 H -0.12 0.00 0.05 -0.55 8.46 7.84 2z4fA16 SER 37 HA -0.05 0.12 0.36 -0.75 4.49 4.16 2z4fA16 SER 37 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.96 2z4fA16 SER 37 HB3 -0.12 -0.11 0.06 -0.04 3.93 3.72 2z4fA16 GLY 38 H -0.06 -0.16 -0.78 -0.55 8.43 6.88 2z4fA16 GLY 38 HA2 -0.02 0.15 0.57 -0.51 4.01 4.19 2z4fA16 GLY 38 HA3 -0.02 -0.04 0.20 -0.51 4.01 3.64 2z4fA16 GLY 39 H -0.04 0.20 -0.01 -0.55 8.43 8.03 2z4fA16 GLY 39 HA2 -0.03 0.05 0.35 -0.51 4.01 3.87 2z4fA16 GLY 39 HA3 -0.02 0.15 0.78 -0.51 4.01 4.41 2z4fA16 GLN 40 H -0.05 0.46 0.23 -0.55 8.47 8.57 2z4fA16 GLN 40 HA -0.04 0.23 0.88 -0.75 4.36 4.67 2z4fA16 GLN 40 HB2 -0.04 -0.08 0.10 -0.04 2.15 2.09 2z4fA16 GLN 40 HB3 -0.05 -0.01 0.01 -0.04 2.02 1.94 2z4fA16 GLN 40 HG2 -0.01 -0.02 -0.04 -0.04 2.40 2.28 2z4fA16 GLN 40 HG3 -0.02 0.07 -0.09 -0.04 2.39 2.31 2z4fA16 GLN 40 HE21 -0.02 0.16 -0.62 -0.04 6.97 6.46 2z4fA16 GLN 40 HE22 -0.01 0.39 -0.49 -0.04 7.69 7.54 2z4fA16 ILE 41 H -0.07 -0.01 -0.20 -0.55 8.25 7.42 2z4fA16 ILE 41 HA -0.13 0.15 0.54 -0.75 4.18 3.99 2z4fA16 ILE 41 HB -0.09 -0.25 -0.18 -0.04 1.89 1.33 2z4fA16 ILE 41 HG12 -0.12 0.09 0.00 -0.04 1.49 1.42 2z4fA16 ILE 41 HG13 -0.10 0.05 -0.17 -0.04 1.21 0.95 2z4fA16 ILE 41 HG23 -0.10 0.02 -0.17 -0.04 0.93 0.64 2z4fA16 ILE 41 HD13 -0.12 -0.03 -0.10 -0.04 0.88 0.59 2z4fA16 PRO 42 HA -0.06 0.17 0.35 -0.51 4.44 4.40 2z4fA16 PRO 42 HB2 -0.06 -0.27 0.15 -0.04 2.28 2.06 2z4fA16 PRO 42 HB3 -0.08 0.13 0.12 -0.04 2.02 2.15 2z4fA16 PRO 42 HG2 -0.09 -0.05 -0.07 -0.04 2.03 1.77 2z4fA16 PRO 42 HG3 -0.13 0.12 0.04 -0.04 2.03 2.01 2z4fA16 PRO 42 HD2 -0.14 0.04 0.16 -0.04 3.68 3.70 2z4fA16 PRO 42 HD3 -0.18 0.26 0.20 -0.04 3.65 3.89 2z4fA16 ASP 43 H -0.05 0.17 0.16 -0.55 8.40 8.13 2z4fA16 ASP 43 HA -0.10 0.26 0.88 -0.75 4.63 4.92 2z4fA16 ASP 43 HB2 -0.01 0.04 0.05 -0.04 2.71 2.75 2z4fA16 ASP 43 HB3 -0.03 0.01 0.04 -0.04 2.70 2.68 2z4fA16 GLU 44 H -0.06 0.06 -0.08 -0.55 8.60 7.98 2z4fA16 GLU 44 HA -0.05 0.26 0.81 -0.75 4.29 4.55 2z4fA16 GLU 44 HB2 -0.01 0.06 0.16 -0.04 2.09 2.25 2z4fA16 GLU 44 HB3 -0.02 -0.01 0.03 -0.04 1.99 1.95 2z4fA16 GLU 44 HG2 -0.04 -0.08 0.03 -0.04 2.34 2.21 2z4fA16 GLU 44 HG3 -0.03 0.06 -0.22 -0.04 2.34 2.11 2z4fA16 ASP 45 H -0.07 0.07 -0.46 -0.55 8.40 7.39 2z4fA16 ASP 45 HA -0.01 0.24 0.80 -0.75 4.63 4.91 2z4fA16 ASP 45 HB2 -0.08 -0.04 -0.08 -0.04 2.71 2.48 2z4fA16 ASP 45 HB3 -0.06 0.18 0.05 -0.04 2.70 2.83 2z4fA16 ILE 46 H -0.09 0.08 -0.20 -0.55 8.25 7.49 2z4fA16 ILE 46 HA -0.10 0.14 1.02 -0.75 4.18 4.48 2z4fA16 ILE 46 HB -0.18 -0.06 0.03 -0.04 1.89 1.63 2z4fA16 ILE 46 HG12 -0.16 0.03 -0.10 -0.04 1.49 1.22 2z4fA16 ILE 46 HG13 -0.13 0.07 -0.42 -0.04 1.21 0.69 2z4fA16 ILE 46 HG23 -0.23 0.02 -0.22 -0.04 0.93 0.47 2z4fA16 ILE 46 HD13 -0.13 0.00 -0.02 -0.04 0.88 0.69 2z4fA16 THR 47 H -0.09 0.56 0.17 -0.55 8.28 8.36 2z4fA16 THR 47 HA -0.07 0.15 0.97 -0.75 4.39 4.68 2z4fA16 THR 47 HB -0.00 -0.06 -0.01 -0.04 4.32 4.20 2z4fA16 THR 47 HG23 -0.01 0.03 -0.06 -0.04 1.22 1.14 2z4fA16 ALA 48 H -0.06 0.22 0.17 -0.55 8.40 8.18 2z4fA16 ALA 48 HA -0.11 0.17 1.02 -0.75 4.34 4.66 2z4fA16 ALA 48 HB3 0.14 0.00 0.15 -0.04 1.41 1.67 2z4fA16 SER 49 H 0.01 0.31 0.31 -0.55 8.46 8.54 2z4fA16 SER 49 HA -0.15 0.16 0.85 -0.75 4.49 4.60 2z4fA16 SER 49 HB2 -0.59 -0.09 -0.08 -0.04 3.95 3.15 2z4fA16 SER 49 HB3 -1.29 -0.07 0.22 -0.04 3.93 2.75 2z4fA16 SER 50 H 0.26 0.00 -0.50 -0.55 8.46 7.68 2z4fA16 SER 50 HA -0.03 0.07 0.43 -0.75 4.49 4.21 2z4fA16 SER 50 HB2 0.01 0.10 0.34 -0.04 3.95 4.35 2z4fA16 SER 50 HB3 0.32 0.01 -0.08 -0.04 3.93 4.13 2z4fA16 GLN 51 H 0.04 0.20 0.12 -0.55 8.47 8.29 2z4fA16 GLN 51 HA -0.24 0.31 0.68 -0.75 4.36 4.35 2z4fA16 GLN 51 HB2 0.15 0.12 0.04 -0.04 2.15 2.41 2z4fA16 GLN 51 HB3 0.37 -0.14 -0.10 -0.04 2.02 2.10 2z4fA16 GLN 51 HG2 0.08 0.01 -0.13 -0.04 2.40 2.32 2z4fA16 GLN 51 HG3 0.06 0.02 -0.37 -0.04 2.39 2.06 2z4fA16 GLN 51 HE21 0.05 0.12 -0.28 -0.04 6.97 6.81 2z4fA16 GLN 51 HE22 0.13 -0.07 -0.08 -0.04 7.69 7.64 2z4fA16 TRP 52 H 0.13 0.11 0.11 -0.55 7.97 7.78 2z4fA16 TRP 52 HA -0.04 0.20 0.96 -0.75 4.62 4.98 2z4fA16 TRP 52 HB2 -0.08 0.02 -0.25 -0.04 3.23 2.88 2z4fA16 TRP 52 HB3 -0.07 0.08 0.10 -0.04 3.23 3.30 2z4fA16 TRP 52 HD1 -0.03 -0.02 -0.05 -0.04 7.22 7.08 2z4fA16 TRP 52 HE1 -0.02 -0.00 -0.05 -0.04 10.20 10.09 2z4fA16 TRP 52 HE3 -0.03 0.01 0.12 -0.04 7.59 7.65 2z4fA16 TRP 52 HZ2 -0.01 -0.00 -0.02 -0.04 7.44 7.37 2z4fA16 TRP 52 HZ3 -0.02 0.01 0.04 -0.04 7.13 7.11 2z4fA16 TRP 52 HH2 -0.01 0.00 0.01 -0.04 7.19 7.14 2z4fA16 SER 53 H -0.00 0.05 0.16 -0.55 8.46 8.12 2z4fA16 SER 53 HA -0.49 0.34 0.87 -0.75 4.49 4.45 2z4fA16 SER 53 HB2 -0.87 0.14 -0.08 -0.04 3.95 3.10 2z4fA16 SER 53 HB3 -0.16 -0.17 0.07 -0.04 3.93 3.64 2z4fA16 GLU 54 H -0.17 0.26 0.15 -0.55 8.60 8.30 2z4fA16 GLU 54 HA 0.13 0.14 0.59 -0.75 4.29 4.39 2z4fA16 GLU 54 HB2 -0.18 0.02 0.11 -0.04 2.09 2.00 2z4fA16 GLU 54 HB3 -0.47 0.06 0.11 -0.04 1.99 1.66 2z4fA16 GLU 54 HG2 0.08 0.01 0.02 -0.04 2.34 2.41 2z4fA16 GLU 54 HG3 -0.08 -0.01 -0.01 -0.04 2.34 2.20 2z4fA16 SER 55 H -0.03 -0.01 -0.31 -0.55 8.46 7.56 2z4fA16 SER 55 HA 0.01 0.29 0.80 -0.75 4.49 4.84 2z4fA16 SER 55 HB2 0.02 -0.01 -0.05 -0.04 3.95 3.86 2z4fA16 SER 55 HB3 0.03 -0.07 -0.19 -0.04 3.93 3.65 2z4fA16 THR 56 H 0.10 0.05 -0.34 -0.55 8.28 7.54 2z4fA16 THR 56 HA 0.16 0.23 0.72 -0.75 4.39 4.75 2z4fA16 THR 56 HB 0.06 0.03 0.35 -0.04 4.32 4.72 2z4fA16 THR 56 HG23 0.12 0.03 -0.16 -0.04 1.22 1.18 2z4fA16 ALA 57 H 0.27 0.16 -0.39 -0.55 8.40 7.89 2z4fA16 ALA 57 HA 0.49 0.19 0.81 -0.75 4.34 5.08 2z4fA16 ALA 57 HB3 0.19 0.03 0.04 -0.04 1.41 1.63 2z4fA16 ALA 58 H 0.05 0.13 0.10 -0.55 8.40 8.14 2z4fA16 ALA 58 HA -0.33 0.17 0.41 -0.75 4.34 3.83 2z4fA16 ALA 58 HB3 -0.50 0.02 -0.02 -0.04 1.41 0.88 2z4fA16 LYS 59 H -0.26 0.07 -0.08 -0.55 8.42 7.60 2z4fA16 LYS 59 HA -0.24 0.08 0.36 -0.75 4.32 3.76 2z4fA16 LYS 59 HB2 -0.47 0.05 0.14 -0.04 1.87 1.55 2z4fA16 LYS 59 HB3 -0.32 0.19 0.18 -0.04 1.79 1.79 2z4fA16 LYS 59 HG2 -0.69 -0.27 -0.00 -0.04 1.46 0.46 2z4fA16 LYS 59 HG3 -2.40 0.06 -0.11 -0.04 1.46 -1.03 2z4fA16 LYS 59 HD2 -0.39 -0.01 0.03 -0.04 1.69 1.28 2z4fA16 LYS 59 HD3 -0.33 0.17 0.10 -0.04 1.68 1.57 2z4fA16 LYS 59 HE2 -0.12 0.07 0.12 -0.04 2.99 3.03 2z4fA16 LYS 59 HE3 -0.20 -0.05 0.11 -0.04 2.99 2.80 2z4fA16 TYR 60 H -0.22 -0.05 -0.78 -0.55 8.29 6.69 2z4fA16 TYR 60 HA -0.02 0.21 0.76 -0.75 4.56 4.76 2z4fA16 TYR 60 HB2 0.03 -0.11 -0.03 -0.04 3.06 2.90 2z4fA16 TYR 60 HB3 0.00 0.01 0.18 -0.04 2.98 3.13 2z4fA16 TYR 60 HD2 -0.00 -0.03 -0.04 -0.04 7.15 7.04 2z4fA16 TYR 60 HE2 -0.02 -0.01 -0.01 -0.04 6.85 6.77 2z4fA16 GLY 61 H -0.03 0.50 -0.57 -0.55 8.43 7.78 2z4fA16 GLY 61 HA2 0.08 0.13 0.80 -0.51 4.01 4.51 2z4fA16 GLY 61 HA3 0.03 -0.04 0.34 -0.51 4.01 3.83 2z4fA16 ARG 62 H 0.03 0.18 -0.32 -0.55 8.46 7.81 2z4fA16 ARG 62 HA -0.03 -0.04 0.34 -0.75 4.34 3.86 2z4fA16 ARG 62 HB2 0.01 -0.04 0.03 -0.04 1.90 1.86 2z4fA16 ARG 62 HB3 -0.01 0.12 -0.12 -0.04 1.80 1.75 2z4fA16 ARG 62 HG2 -0.01 0.07 -0.05 -0.04 1.67 1.65 2z4fA16 ARG 62 HG3 -0.01 -0.02 -0.07 -0.04 1.67 1.53 2z4fA16 ARG 62 HD2 0.04 0.04 -0.04 -0.04 3.22 3.22 2z4fA16 ARG 62 HD3 0.04 -0.03 -0.06 -0.04 3.22 3.13 2z4fA16 LEU 63 H -0.03 0.03 0.14 -0.55 8.37 7.96 2z4fA16 LEU 63 HA -0.01 0.03 0.40 -0.75 4.35 4.02 2z4fA16 LEU 63 HB2 -0.03 0.04 0.07 -0.04 1.64 1.67 2z4fA16 LEU 63 HB3 -0.01 -0.02 0.05 -0.04 1.64 1.63 2z4fA16 LEU 63 HG 0.03 -0.03 -0.14 -0.04 1.64 1.46 2z4fA16 LEU 63 HD13 0.00 -0.00 -0.25 -0.04 0.93 0.64 2z4fA16 LEU 63 HD23 -0.01 -0.04 -0.11 -0.04 0.89 0.70 2z4fA16 ASP 64 H -0.01 0.10 0.12 -0.55 8.40 8.07 2z4fA16 ASP 64 HA -0.01 -0.01 0.29 -0.75 4.63 4.15 2z4fA16 ASP 64 HB2 -0.01 -0.10 -0.16 -0.04 2.71 2.40 2z4fA16 ASP 64 HB3 -0.01 0.26 0.13 -0.04 2.70 3.04 2z4fA16 SER 65 H 0.00 0.20 -0.20 -0.55 8.46 7.92 2z4fA16 SER 65 HA 0.01 0.02 0.47 -0.75 4.49 4.24 2z4fA16 SER 65 HB2 0.01 0.05 -0.29 -0.04 3.95 3.67 2z4fA16 SER 65 HB3 0.01 -0.13 -0.07 -0.04 3.93 3.70 2z4fA16 GLU 66 H 0.01 0.20 -0.04 -0.55 8.60 8.22 2z4fA16 GLU 66 HA 0.03 0.19 0.81 -0.75 4.29 4.56 2z4fA16 GLU 66 HB2 0.03 0.06 -0.01 -0.04 2.09 2.13 2z4fA16 GLU 66 HB3 0.02 0.15 0.01 -0.04 1.99 2.13 2z4fA16 GLU 66 HG2 0.02 0.03 -0.00 -0.04 2.34 2.35 2z4fA16 GLU 66 HG3 0.01 -0.06 -0.04 -0.04 2.34 2.22 2z4fA16 GLU 67 H 0.02 0.19 -0.33 -0.55 8.60 7.94 2z4fA16 GLU 67 HA 0.01 0.10 0.38 -0.75 4.29 4.03 2z4fA16 GLU 67 HB2 0.00 0.02 0.04 -0.04 2.09 2.12 2z4fA16 GLU 67 HB3 0.01 -0.02 0.03 -0.04 1.99 1.98 2z4fA16 GLU 67 HG2 0.03 -0.02 0.01 -0.04 2.34 2.31 2z4fA16 GLU 67 HG3 0.01 0.06 -0.22 -0.04 2.34 2.15 2z4fA16 GLY 68 H 0.03 0.02 -0.23 -0.55 8.43 7.71 2z4fA16 GLY 68 HA2 0.00 0.07 0.51 -0.51 4.01 4.09 2z4fA16 GLY 68 HA3 0.04 0.08 0.45 -0.51 4.01 4.07 2z4fA16 ASP 69 H 0.06 0.21 0.10 -0.55 8.40 8.22 2z4fA16 ASP 69 HA 0.05 0.26 0.90 -0.75 4.63 5.09 2z4fA16 ASP 69 HB2 0.08 -0.11 -0.15 -0.04 2.71 2.49 2z4fA16 ASP 69 HB3 0.08 -0.06 0.03 -0.04 2.70 2.71 2z4fA16 GLY 70 H 0.07 0.04 0.07 -0.55 8.43 8.06 2z4fA16 GLY 70 HA2 0.04 0.08 0.37 -0.51 4.01 3.99 2z4fA16 GLY 70 HA3 0.05 0.10 0.36 -0.51 4.01 4.01 2z4fA16 ALA 71 H 0.07 0.21 0.12 -0.55 8.40 8.26 2z4fA16 ALA 71 HA 0.10 0.10 0.41 -0.75 4.34 4.19 2z4fA16 ALA 71 HB3 0.07 0.04 -0.22 -0.04 1.41 1.26 2z4fA16 TRP 72 H 0.27 0.13 -0.07 -0.55 7.97 7.74 2z4fA16 TRP 72 HA 0.03 0.04 0.29 -0.75 4.62 4.23 2z4fA16 TRP 72 HB2 -0.01 -0.04 -0.04 -0.04 3.23 3.10 2z4fA16 TRP 72 HB3 -0.01 0.27 0.18 -0.04 3.23 3.63 2z4fA16 TRP 72 HD1 0.01 -0.11 -0.30 -0.04 7.22 6.78 2z4fA16 TRP 72 HE1 -0.02 -0.25 -0.10 -0.04 10.20 9.79 2z4fA16 TRP 72 HE3 -0.00 0.10 0.00 -0.04 7.59 7.64 2z4fA16 TRP 72 HZ2 -0.05 -0.22 -0.08 -0.04 7.44 7.06 2z4fA16 TRP 72 HZ3 0.02 -0.02 -0.10 -0.04 7.13 6.99 2z4fA16 TRP 72 HH2 0.01 -0.02 -0.26 -0.04 7.19 6.87 2z4fA16 CYS 73 H -0.32 0.24 0.33 -0.55 8.50 8.21 2z4fA16 CYS 73 HA -0.60 0.22 0.65 -0.75 4.58 4.08 2z4fA16 CYS 73 HB2 -0.09 -0.02 -0.42 -0.04 2.97 2.40 2z4fA16 CYS 73 HB3 -0.11 -0.05 -0.00 -0.04 2.97 2.76 2z4fA16 PRO 74 HA -0.13 -0.10 -0.02 -0.51 4.44 3.68 2z4fA16 PRO 74 HB2 -0.13 -0.17 0.11 -0.04 2.28 2.04 2z4fA16 PRO 74 HB3 -0.23 -0.06 -0.19 -0.04 2.02 1.49 2z4fA16 PRO 74 HG2 -0.21 0.12 0.01 -0.04 2.03 1.90 2z4fA16 PRO 74 HG3 -0.28 0.03 0.08 -0.04 2.03 1.81 2z4fA16 PRO 74 HD2 -0.38 0.18 0.20 -0.04 3.68 3.64 2z4fA16 PRO 74 HD3 -0.90 0.23 0.19 -0.04 3.65 3.13 2z4fA16 GLU 75 H -0.02 0.20 0.06 -0.55 8.60 8.29 2z4fA16 GLU 75 HA -0.29 0.22 0.79 -0.75 4.29 4.25 2z4fA16 GLU 75 HB2 -0.68 -0.00 0.16 -0.04 2.09 1.53 2z4fA16 GLU 75 HB3 0.04 -0.04 0.05 -0.04 1.99 2.00 2z4fA16 GLU 75 HG2 0.07 0.01 0.04 -0.04 2.34 2.41 2z4fA16 GLU 75 HG3 -0.09 0.01 -0.18 -0.04 2.34 2.04 2z4fA16 ILE 76 H -0.11 0.10 -0.12 -0.55 8.25 7.56 2z4fA16 ILE 76 HA -0.11 0.18 0.72 -0.75 4.18 4.22 2z4fA16 ILE 76 HB -0.06 0.05 0.09 -0.04 1.89 1.93 2z4fA16 ILE 76 HG12 -0.06 0.23 -0.35 -0.04 1.49 1.27 2z4fA16 ILE 76 HG13 -0.03 -0.02 -0.04 -0.04 1.21 1.08 2z4fA16 ILE 76 HG23 -0.05 -0.02 -0.25 -0.04 0.93 0.57 2z4fA16 ILE 76 HD13 -0.06 -0.05 0.03 -0.04 0.88 0.76 2z4fA16 PRO 77 HA -0.09 0.01 0.29 -0.51 4.44 4.15 2z4fA16 PRO 77 HB2 -0.05 0.09 -0.10 -0.04 2.28 2.18 2z4fA16 PRO 77 HB3 -0.07 -0.02 -0.02 -0.04 2.02 1.88 2z4fA16 PRO 77 HG2 -0.05 0.03 0.02 -0.04 2.03 2.00 2z4fA16 PRO 77 HG3 -0.05 0.04 0.03 -0.04 2.03 2.00 2z4fA16 PRO 77 HD2 -0.06 0.10 0.21 -0.04 3.68 3.88 2z4fA16 PRO 77 HD3 -0.08 0.15 0.12 -0.04 3.65 3.80 2z4fA16 VAL 78 H -0.08 0.32 0.14 -0.55 8.24 8.07 2z4fA16 VAL 78 HA -0.03 0.20 0.90 -0.75 4.13 4.44 2z4fA16 VAL 78 HB -0.04 0.04 0.06 -0.04 2.12 2.13 2z4fA16 VAL 78 HG13 0.01 0.03 0.14 -0.04 0.97 1.11 2z4fA16 VAL 78 HG23 -0.07 0.04 0.12 -0.04 0.95 1.00 2z4fA16 GLU 79 H -0.00 0.31 0.18 -0.55 8.60 8.54 2z4fA16 GLU 79 HA -0.03 0.21 0.57 -0.75 4.29 4.30 2z4fA16 GLU 79 HB2 0.00 -0.06 0.00 -0.04 2.09 1.99 2z4fA16 GLU 79 HB3 0.00 -0.08 0.05 -0.04 1.99 1.92 2z4fA16 GLU 79 HG2 -0.02 0.14 -0.00 -0.04 2.34 2.42 2z4fA16 GLU 79 HG3 -0.01 0.03 -0.52 -0.04 2.34 1.79 2z4fA16 PRO 80 HA 0.02 0.12 0.41 -0.51 4.44 4.49 2z4fA16 PRO 80 HB2 0.02 0.02 0.01 -0.04 2.28 2.29 2z4fA16 PRO 80 HB3 0.02 0.33 0.15 -0.04 2.02 2.48 2z4fA16 PRO 80 HG2 0.02 0.00 -0.06 -0.04 2.03 1.96 2z4fA16 PRO 80 HG3 0.03 0.06 -0.18 -0.04 2.03 1.90 2z4fA16 PRO 80 HD2 0.01 0.03 0.05 -0.04 3.68 3.73 2z4fA16 PRO 80 HD3 -0.02 0.30 -0.17 -0.04 3.65 3.72 2z4fA16 ASP 81 H 0.02 -0.04 -0.47 -0.55 8.40 7.36 2z4fA16 ASP 81 HA 0.02 0.22 0.77 -0.75 4.63 4.89 2z4fA16 ASP 81 HB2 0.02 0.00 0.01 -0.04 2.71 2.69 2z4fA16 ASP 81 HB3 0.02 -0.08 0.07 -0.04 2.70 2.66 2z4fA16 ASP 82 H 0.02 0.01 -0.06 -0.55 8.40 7.82 2z4fA16 ASP 82 HA 0.03 0.14 0.47 -0.75 4.63 4.51 2z4fA16 ASP 82 HB2 0.01 -0.02 0.20 -0.04 2.71 2.87 2z4fA16 ASP 82 HB3 0.02 0.03 0.12 -0.04 2.70 2.84 2z4fA16 LEU 83 H 0.04 0.62 -0.03 -0.55 8.37 8.46 2z4fA16 LEU 83 HA 0.07 0.09 0.54 -0.75 4.35 4.30 2z4fA16 LEU 83 HB2 0.05 0.05 0.15 -0.04 1.64 1.86 2z4fA16 LEU 83 HB3 0.08 -0.02 0.14 -0.04 1.64 1.80 2z4fA16 LEU 83 HG 0.05 0.05 -0.12 -0.04 1.64 1.57 2z4fA16 LEU 83 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 2z4fA16 LEU 83 HD23 0.08 0.02 0.01 -0.04 0.89 0.96 2z4fA16 LYS 84 H 0.07 0.34 0.28 -0.55 8.42 8.56 2z4fA16 LYS 84 HA 0.14 0.19 0.88 -0.75 4.32 4.77 2z4fA16 LYS 84 HB2 0.06 -0.02 0.05 -0.04 1.87 1.92 2z4fA16 LYS 84 HB3 0.06 -0.04 -0.09 -0.04 1.79 1.68 2z4fA16 LYS 84 HG2 0.03 0.16 0.14 -0.04 1.46 1.75 2z4fA16 LYS 84 HG3 0.02 0.02 -0.07 -0.04 1.46 1.39 2z4fA16 LYS 84 HD2 0.01 -0.01 0.00 -0.04 1.69 1.65 2z4fA16 LYS 84 HD3 0.02 -0.02 -0.02 -0.04 1.68 1.62 2z4fA16 LYS 84 HE2 0.03 -0.03 -0.04 -0.04 2.99 2.91 2z4fA16 LYS 84 HE3 0.01 0.03 0.04 -0.04 2.99 3.04 2z4fA16 GLU 85 H 0.08 -0.02 0.25 -0.55 8.60 8.36 2z4fA16 GLU 85 HA -0.13 0.29 0.94 -0.75 4.29 4.64 2z4fA16 GLU 85 HB2 0.01 -0.07 0.22 -0.04 2.09 2.22 2z4fA16 GLU 85 HB3 0.02 0.02 0.10 -0.04 1.99 2.09 2z4fA16 GLU 85 HG2 -0.06 0.21 0.28 -0.04 2.34 2.72 2z4fA16 GLU 85 HG3 -0.03 -0.07 0.03 -0.04 2.34 2.24 2z4fA16 PHE 86 H -0.25 0.59 0.27 -0.55 8.34 8.40 2z4fA16 PHE 86 HA 0.19 0.08 0.48 -0.75 4.62 4.62 2z4fA16 PHE 86 HB2 0.03 -0.01 0.14 -0.04 3.15 3.27 2z4fA16 PHE 86 HB3 0.05 0.19 -0.08 -0.04 3.06 3.18 2z4fA16 PHE 86 HD2 -0.01 0.03 -0.56 -0.04 7.28 6.70 2z4fA16 PHE 86 HE2 -0.06 -0.00 -0.13 -0.04 7.38 7.15 2z4fA16 PHE 86 HZ -0.06 -0.02 -0.08 -0.04 7.32 7.11 2z4fA16 LEU 87 H 0.35 0.64 0.33 -0.55 8.37 9.14 2z4fA16 LEU 87 HA -0.05 -0.10 1.11 -0.75 4.35 4.55 2z4fA16 LEU 87 HB2 -0.42 0.00 -0.05 -0.04 1.64 1.14 2z4fA16 LEU 87 HB3 -0.12 0.03 0.16 -0.04 1.64 1.67 2z4fA16 LEU 87 HG -0.98 -0.00 -0.01 -0.04 1.64 0.60 2z4fA16 LEU 87 HD13 -0.34 0.04 -0.21 -0.04 0.93 0.38 2z4fA16 LEU 87 HD23 -1.14 0.01 0.14 -0.04 0.89 -0.13 2z4fA16 GLN 88 H -0.04 0.52 0.39 -0.55 8.47 8.79 2z4fA16 GLN 88 HA 0.02 0.11 1.07 -0.75 4.36 4.80 2z4fA16 GLN 88 HB2 0.09 -0.02 0.04 -0.04 2.15 2.21 2z4fA16 GLN 88 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.90 2z4fA16 GLN 88 HG2 -0.08 0.02 -0.05 -0.04 2.40 2.25 2z4fA16 GLN 88 HG3 0.07 0.01 -0.16 -0.04 2.39 2.27 2z4fA16 GLN 88 HE21 -0.33 0.02 -0.11 -0.04 6.97 6.50 2z4fA16 GLN 88 HE22 -0.05 0.01 -0.09 -0.04 7.69 7.53 2z4fA16 ILE 89 H 0.01 0.49 0.32 -0.55 8.25 8.53 2z4fA16 ILE 89 HA -0.08 0.03 1.04 -0.75 4.18 4.42 2z4fA16 ILE 89 HB -0.04 0.16 0.17 -0.04 1.89 2.13 2z4fA16 ILE 89 HG12 -0.31 -0.03 -0.10 -0.04 1.49 1.01 2z4fA16 ILE 89 HG13 -0.22 0.10 -0.58 -0.04 1.21 0.47 2z4fA16 ILE 89 HG23 -0.12 -0.03 -0.16 -0.04 0.93 0.59 2z4fA16 ILE 89 HD13 -0.41 -0.02 -0.20 -0.04 0.88 0.21 2z4fA16 ASP 90 H 0.01 0.37 0.24 -0.55 8.40 8.47 2z4fA16 ASP 90 HA 0.27 -0.01 0.88 -0.75 4.63 5.01 2z4fA16 ASP 90 HB2 0.24 -0.08 0.04 -0.04 2.71 2.86 2z4fA16 ASP 90 HB3 0.08 0.06 0.14 -0.04 2.70 2.93 2z4fA16 LEU 91 H -0.05 0.36 0.32 -0.55 8.37 8.46 2z4fA16 LEU 91 HA -0.13 -0.03 0.57 -0.75 4.35 4.00 2z4fA16 LEU 91 HB2 -0.22 0.04 -0.04 -0.04 1.64 1.37 2z4fA16 LEU 91 HB3 -0.36 -0.09 0.02 -0.04 1.64 1.17 2z4fA16 LEU 91 HG 0.01 0.03 -0.51 -0.04 1.64 1.12 2z4fA16 LEU 91 HD13 0.23 -0.00 -0.34 -0.04 0.93 0.77 2z4fA16 LEU 91 HD23 0.05 0.00 -0.22 -0.04 0.89 0.68 2z4fA16 HIS 92 H -0.12 0.03 0.13 -0.55 8.41 7.91 2z4fA16 HIS 92 HA -0.12 0.12 0.50 -0.75 4.63 4.37 2z4fA16 HIS 92 HB2 -0.12 -0.01 0.12 -0.04 3.26 3.21 2z4fA16 HIS 92 HB3 -0.17 -0.09 0.23 -0.04 3.20 3.13 2z4fA16 HIS 92 HD2 -0.09 0.01 0.01 -0.04 6.97 6.86 2z4fA16 HIS 92 HE1 -0.05 -0.01 -0.03 -0.04 7.75 7.62 2z4fA16 THR 93 H -0.25 0.07 0.12 -0.55 8.28 7.66 2z4fA16 THR 93 HA -0.33 0.21 0.90 -0.75 4.39 4.41 2z4fA16 THR 93 HB -0.52 0.02 -0.01 -0.04 4.32 3.77 2z4fA16 THR 93 HG23 -0.21 -0.01 -0.00 -0.04 1.22 0.96 2z4fA16 LEU 94 H -0.16 0.12 0.09 -0.55 8.37 7.87 2z4fA16 LEU 94 HA -0.06 0.10 0.17 -0.75 4.35 3.81 2z4fA16 LEU 94 HB2 -0.04 -0.02 0.04 -0.04 1.64 1.58 2z4fA16 LEU 94 HB3 -0.06 -0.03 0.16 -0.04 1.64 1.67 2z4fA16 LEU 94 HG 0.03 0.01 -0.16 -0.04 1.64 1.48 2z4fA16 LEU 94 HD13 0.11 0.02 -0.24 -0.04 0.93 0.78 2z4fA16 LEU 94 HD23 0.07 -0.02 -0.04 -0.04 0.89 0.86 2z4fA16 HIS 95 H 0.16 0.40 0.45 -0.55 8.41 8.88 2z4fA16 HIS 95 HA -0.67 0.19 0.97 -0.75 4.63 4.37 2z4fA16 HIS 95 HB2 -0.26 0.09 0.28 -0.04 3.26 3.33 2z4fA16 HIS 95 HB3 -0.21 0.03 0.01 -0.04 3.20 2.98 2z4fA16 HIS 95 HD2 -0.07 0.26 0.12 -0.04 6.97 7.22 2z4fA16 HIS 95 HE1 -0.07 -0.10 -0.27 -0.04 7.75 7.27 2z4fA16 PHE 96 H -0.48 0.64 0.27 -0.55 8.34 8.21 2z4fA16 PHE 96 HA -0.19 0.32 1.06 -0.75 4.62 5.05 2z4fA16 PHE 96 HB2 -0.08 -0.09 0.15 -0.04 3.15 3.09 2z4fA16 PHE 96 HB3 -0.08 -0.03 -0.06 -0.04 3.06 2.86 2z4fA16 PHE 96 HD2 -0.03 0.01 -0.11 -0.04 7.28 7.11 2z4fA16 PHE 96 HE2 -0.01 -0.00 -0.07 -0.04 7.38 7.25 2z4fA16 PHE 96 HZ -0.00 -0.00 -0.04 -0.04 7.32 7.24 2z4fA16 ILE 97 H -0.09 0.76 0.28 -0.55 8.25 8.65 2z4fA16 ILE 97 HA -0.12 0.25 1.01 -0.75 4.18 4.56 2z4fA16 ILE 97 HB -0.07 -0.03 0.27 -0.04 1.89 2.01 2z4fA16 ILE 97 HG12 0.01 -0.06 -0.06 -0.04 1.49 1.34 2z4fA16 ILE 97 HG13 -0.55 -0.01 -0.33 -0.04 1.21 0.28 2z4fA16 ILE 97 HG23 -0.01 -0.07 0.11 -0.04 0.93 0.92 2z4fA16 ILE 97 HD13 -0.12 0.00 -0.07 -0.04 0.88 0.65 2z4fA16 THR 98 H 0.01 0.23 0.46 -0.55 8.28 8.43 2z4fA16 THR 98 HA 0.01 0.18 0.89 -0.75 4.39 4.71 2z4fA16 THR 98 HB 0.03 0.09 0.18 -0.04 4.32 4.58 2z4fA16 THR 98 HG23 0.05 -0.03 -0.07 -0.04 1.22 1.12 2z4fA16 LEU 99 H 0.02 0.52 0.14 -0.55 8.37 8.50 2z4fA16 LEU 99 HA -0.04 0.13 0.90 -0.75 4.35 4.59 2z4fA16 LEU 99 HB2 -0.01 0.05 -0.15 -0.04 1.64 1.49 2z4fA16 LEU 99 HB3 0.07 -0.05 -0.17 -0.04 1.64 1.45 2z4fA16 LEU 99 HG -0.13 0.00 -0.35 -0.04 1.64 1.12 2z4fA16 LEU 99 HD13 -0.13 -0.01 -0.21 -0.04 0.93 0.54 2z4fA16 LEU 99 HD23 -0.23 -0.00 -0.15 -0.04 0.89 0.47 2z4fA16 VAL 100 H -0.08 0.50 0.30 -0.55 8.24 8.40 2z4fA16 VAL 100 HA 0.14 0.08 0.95 -0.75 4.13 4.54 2z4fA16 VAL 100 HB 0.01 -0.02 -0.12 -0.04 2.12 1.95 2z4fA16 VAL 100 HG13 -0.06 0.05 -0.01 -0.04 0.97 0.90 2z4fA16 VAL 100 HG23 0.23 0.02 0.06 -0.04 0.95 1.22 2z4fA16 GLY 101 H 0.14 0.54 0.24 -0.55 8.43 8.80 2z4fA16 GLY 101 HA2 -0.14 0.33 1.18 -0.51 4.01 4.87 2z4fA16 GLY 101 HA3 -0.03 -0.08 0.30 -0.51 4.01 3.69 2z4fA16 THR 102 H -0.03 0.64 0.42 -0.55 8.28 8.76 2z4fA16 THR 102 HA -0.01 0.17 0.83 -0.75 4.39 4.62 2z4fA16 THR 102 HB 0.10 -0.02 -0.03 -0.04 4.32 4.33 2z4fA16 THR 102 HG23 -0.04 -0.01 -0.14 -0.04 1.22 0.99 2z4fA16 GLN 103 H 0.03 0.82 0.35 -0.55 8.47 9.12 2z4fA16 GLN 103 HA 0.03 0.12 0.99 -0.75 4.36 4.75 2z4fA16 GLN 103 HB2 0.00 -0.06 -0.07 -0.04 2.15 1.98 2z4fA16 GLN 103 HB3 0.01 -0.03 0.08 -0.04 2.02 2.04 2z4fA16 GLN 103 HG2 -0.02 0.12 -0.05 -0.04 2.40 2.40 2z4fA16 GLN 103 HG3 -0.02 0.02 0.08 -0.04 2.39 2.43 2z4fA16 GLN 103 HE21 -0.03 -0.01 0.03 -0.04 6.97 6.91 2z4fA16 GLN 103 HE22 -0.02 0.01 -0.00 -0.04 7.69 7.63 2z4fA16 GLY 104 H 0.01 0.17 0.13 -0.55 8.43 8.19 2z4fA16 GLY 104 HA2 0.08 0.14 0.95 -0.51 4.01 4.67 2z4fA16 GLY 104 HA3 0.02 0.00 0.33 -0.51 4.01 3.85 2z4fA16 ARG 105 H 0.08 0.41 0.36 -0.55 8.46 8.76 2z4fA16 ARG 105 HA -0.16 0.15 0.90 -0.75 4.34 4.48 2z4fA16 ARG 105 HB2 0.04 -0.02 -0.11 -0.04 1.90 1.77 2z4fA16 ARG 105 HB3 0.04 0.09 -0.07 -0.04 1.80 1.82 2z4fA16 ARG 105 HG2 0.01 -0.07 -0.36 -0.04 1.67 1.21 2z4fA16 ARG 105 HG3 -0.11 -0.10 0.03 -0.04 1.67 1.45 2z4fA16 ARG 105 HD2 -0.02 -0.09 -0.37 -0.04 3.22 2.69 2z4fA16 ARG 105 HD3 -0.01 0.30 -0.11 -0.04 3.22 3.35 2z4fA16 HIS 106 H -0.27 0.13 0.16 -0.55 8.41 7.89 2z4fA16 HIS 106 HA 0.09 0.25 0.95 -0.75 4.63 5.17 2z4fA16 HIS 106 HB2 0.05 -0.33 0.18 -0.04 3.26 3.12 2z4fA16 HIS 106 HB3 0.03 0.23 -0.01 -0.04 3.20 3.40 2z4fA16 HIS 106 HD2 0.01 0.12 -0.04 -0.04 6.97 7.01 2z4fA16 HIS 106 HE1 0.02 0.08 -0.00 -0.04 7.75 7.81 2z4fA16 ALA 107 H 0.19 -0.08 0.24 -0.55 8.40 8.20 2z4fA16 ALA 107 HA 0.12 0.36 0.75 -0.75 4.34 4.81 2z4fA16 ALA 107 HB3 0.13 -0.03 0.15 -0.04 1.41 1.62 2z4fA16 GLY 108 H -0.01 0.08 -0.49 -0.55 8.43 7.47 2z4fA16 GLY 108 HA2 -0.27 0.09 0.26 -0.51 4.01 3.57 2z4fA16 GLY 108 HA3 -0.04 0.19 0.49 -0.51 4.01 4.14 2z4fA16 GLY 109 H -0.19 -0.17 -0.21 -0.55 8.43 7.31 2z4fA16 GLY 109 HA2 -0.17 0.09 0.29 -0.51 4.01 3.70 2z4fA16 GLY 109 HA3 -0.19 0.25 0.62 -0.51 4.01 4.18 2z4fA16 HIS 110 H 0.02 0.20 -0.16 -0.55 8.41 7.93 2z4fA16 HIS 110 HA 0.01 0.20 0.46 -0.75 4.63 4.54 2z4fA16 HIS 110 HB2 0.02 -0.12 0.06 -0.04 3.26 3.18 2z4fA16 HIS 110 HB3 0.03 0.07 -0.02 -0.04 3.20 3.24 2z4fA16 HIS 110 HD2 -0.01 0.10 -0.02 -0.04 6.97 7.00 2z4fA16 HIS 110 HE1 -0.00 0.01 -0.03 -0.04 7.75 7.69 2z4fA16 GLY 111 H 0.12 -0.26 -0.06 -0.55 8.43 7.69 2z4fA16 GLY 111 HA2 0.20 -0.24 0.45 -0.51 4.01 3.92 2z4fA16 GLY 111 HA3 0.12 0.24 0.33 -0.51 4.01 4.19 2z4fA16 ILE 112 H 0.19 -0.12 0.01 -0.55 8.25 7.78 2z4fA16 ILE 112 HA 0.38 0.29 0.78 -0.75 4.18 4.88 2z4fA16 ILE 112 HB 0.09 0.02 0.11 -0.04 1.89 2.07 2z4fA16 ILE 112 HG12 0.03 0.02 -0.09 -0.04 1.49 1.40 2z4fA16 ILE 112 HG13 0.10 -0.20 -0.09 -0.04 1.21 0.98 2z4fA16 ILE 112 HG23 0.14 0.05 -0.29 -0.04 0.93 0.78 2z4fA16 ILE 112 HD13 -0.00 0.01 -0.17 -0.04 0.88 0.67 2z4fA16 GLU 113 H 0.24 -0.15 0.02 -0.55 8.60 8.16 2z4fA16 GLU 113 HA -0.01 0.29 0.95 -0.75 4.29 4.76 2z4fA16 GLU 113 HB2 0.10 -0.20 -0.05 -0.04 2.09 1.91 2z4fA16 GLU 113 HB3 0.07 0.06 -0.08 -0.04 1.99 2.00 2z4fA16 GLU 113 HG2 -0.03 0.12 -0.07 -0.04 2.34 2.33 2z4fA16 GLU 113 HG3 -0.01 -0.01 -0.09 -0.04 2.34 2.19 2z4fA16 PHE 114 H -0.24 0.43 0.24 -0.55 8.34 8.22 2z4fA16 PHE 114 HA 0.05 0.16 0.48 -0.75 4.62 4.55 2z4fA16 PHE 114 HB2 0.06 -0.12 0.13 -0.04 3.15 3.18 2z4fA16 PHE 114 HB3 0.05 0.33 0.01 -0.04 3.06 3.40 2z4fA16 PHE 114 HD2 0.06 -0.05 -0.62 -0.04 7.28 6.62 2z4fA16 PHE 114 HE2 0.06 -0.01 -0.14 -0.04 7.38 7.24 2z4fA16 PHE 114 HZ 0.06 -0.02 -0.09 -0.04 7.32 7.22 2z4fA16 ALA 115 H 0.32 0.19 0.05 -0.55 8.40 8.40 2z4fA16 ALA 115 HA 0.03 0.24 0.94 -0.75 4.34 4.79 2z4fA16 ALA 115 HB3 0.19 0.03 -0.02 -0.04 1.41 1.57 2z4fA16 PRO 116 HA 0.29 0.08 0.42 -0.51 4.44 4.73 2z4fA16 PRO 116 HB2 0.11 -0.01 -0.03 -0.04 2.28 2.31 2z4fA16 PRO 116 HB3 0.13 0.05 0.06 -0.04 2.02 2.22 2z4fA16 PRO 116 HG2 0.02 0.18 0.27 -0.04 2.03 2.46 2z4fA16 PRO 116 HG3 -0.08 -0.03 0.11 -0.04 2.03 1.99 2z4fA16 PRO 116 HD2 -0.02 0.17 0.30 -0.04 3.68 4.09 2z4fA16 PRO 116 HD3 -0.23 0.25 0.13 -0.04 3.65 3.76 2z4fA16 MET 117 H 0.14 0.41 0.09 -0.55 8.47 8.56 2z4fA16 MET 117 HA 0.09 0.15 0.66 -0.75 4.52 4.66 2z4fA16 MET 117 HB2 0.06 -0.00 -0.24 -0.04 2.15 1.93 2z4fA16 MET 117 HB3 0.02 -0.05 -0.04 -0.04 2.03 1.91 2z4fA16 MET 117 HG2 0.03 -0.03 -0.18 -0.04 2.63 2.41 2z4fA16 MET 117 HG3 0.05 0.12 0.05 -0.04 2.56 2.74 2z4fA16 MET 117 HE3 0.05 -0.03 -0.24 -0.04 2.10 1.84 2z4fA16 TYR 118 H -0.16 0.57 0.19 -0.55 8.29 8.34 2z4fA16 TYR 118 HA 0.05 0.02 0.69 -0.75 4.56 4.57 2z4fA16 TYR 118 HB2 0.08 0.07 -0.12 -0.04 3.06 3.05 2z4fA16 TYR 118 HB3 0.12 0.09 -0.17 -0.04 2.98 2.98 2z4fA16 TYR 118 HD2 -0.09 -0.00 -0.50 -0.04 7.15 6.51 2z4fA16 TYR 118 HE2 -0.04 0.06 -0.13 -0.04 6.85 6.69 2z4fA16 LYS 119 H 0.10 0.60 0.32 -0.55 8.42 8.88 2z4fA16 LYS 119 HA -0.05 0.12 0.84 -0.75 4.32 4.47 2z4fA16 LYS 119 HB2 0.01 -0.02 0.06 -0.04 1.87 1.87 2z4fA16 LYS 119 HB3 0.03 0.05 -0.02 -0.04 1.79 1.81 2z4fA16 LYS 119 HG2 0.02 -0.10 -0.11 -0.04 1.46 1.23 2z4fA16 LYS 119 HG3 0.04 0.07 -0.01 -0.04 1.46 1.52 2z4fA16 LYS 119 HD2 0.03 0.03 -0.06 -0.04 1.69 1.64 2z4fA16 LYS 119 HD3 0.03 -0.05 -0.11 -0.04 1.68 1.51 2z4fA16 LYS 119 HE2 0.03 -0.04 -0.05 -0.04 2.99 2.89 2z4fA16 LYS 119 HE3 0.03 0.05 -0.06 -0.04 2.99 2.97 2z4fA16 ILE 120 H -0.02 0.31 0.17 -0.55 8.25 8.16 2z4fA16 ILE 120 HA -0.56 0.20 1.04 -0.75 4.18 4.10 2z4fA16 ILE 120 HB -0.25 0.02 0.20 -0.04 1.89 1.82 2z4fA16 ILE 120 HG12 -1.29 0.02 -0.20 -0.04 1.49 -0.02 2z4fA16 ILE 120 HG13 -0.38 -0.01 -0.21 -0.04 1.21 0.56 2z4fA16 ILE 120 HG23 -0.17 0.01 -0.10 -0.04 0.93 0.63 2z4fA16 ILE 120 HD13 -0.26 -0.00 -0.08 -0.04 0.88 0.49 2z4fA16 ASN 121 H -0.04 0.74 0.31 -0.55 8.53 8.99 2z4fA16 ASN 121 HA 0.13 0.07 0.97 -0.75 4.76 5.18 2z4fA16 ASN 121 HB2 -0.05 0.10 0.16 -0.04 2.88 3.06 2z4fA16 ASN 121 HB3 -0.02 -0.00 0.04 -0.04 2.79 2.77 2z4fA16 ASN 121 HD21 -0.03 0.04 -0.11 -0.04 7.03 6.88 2z4fA16 ASN 121 HD22 0.00 -0.02 -0.12 -0.04 7.74 7.56 2z4fA16 TYR 122 H -0.04 0.70 0.43 -0.55 8.29 8.83 2z4fA16 TYR 122 HA 0.16 0.29 1.04 -0.75 4.56 5.29 2z4fA16 TYR 122 HB2 0.16 -0.01 0.10 -0.04 3.06 3.26 2z4fA16 TYR 122 HB3 0.16 0.04 -0.16 -0.04 2.98 2.97 2z4fA16 TYR 122 HD2 0.19 0.00 -0.18 -0.04 7.15 7.12 2z4fA16 TYR 122 HE2 0.12 0.01 -0.18 -0.04 6.85 6.75 2z4fA16 SER 123 H 0.42 0.53 0.35 -0.55 8.46 9.22 2z4fA16 SER 123 HA 0.20 0.02 0.47 -0.75 4.49 4.43 2z4fA16 SER 123 HB2 0.31 -0.23 -0.08 -0.04 3.95 3.92 2z4fA16 SER 123 HB3 0.25 0.30 0.27 -0.04 3.93 4.71 2z4fA16 ARG 124 H 0.25 0.09 0.18 -0.55 8.46 8.43 2z4fA16 ARG 124 HA 0.20 0.03 1.04 -0.75 4.34 4.86 2z4fA16 ARG 124 HB2 0.16 -0.08 0.21 -0.04 1.90 2.15 2z4fA16 ARG 124 HB3 0.13 0.08 0.05 -0.04 1.80 2.02 2z4fA16 ARG 124 HG2 0.17 -0.04 0.07 -0.04 1.67 1.82 2z4fA16 ARG 124 HG3 0.25 -0.02 -0.03 -0.04 1.67 1.83 2z4fA16 ARG 124 HD2 0.11 0.00 -0.00 -0.04 3.22 3.28 2z4fA16 ARG 124 HD3 0.13 0.15 0.01 -0.04 3.22 3.47 2z4fA16 ASP 125 H 0.18 0.06 0.19 -0.55 8.40 8.28 2z4fA16 ASP 125 HA 0.18 0.17 0.45 -0.75 4.63 4.68 2z4fA16 ASP 125 HB2 0.08 0.03 0.18 -0.04 2.71 2.96 2z4fA16 ASP 125 HB3 0.06 -0.17 0.13 -0.04 2.70 2.68 2z4fA16 GLY 126 H 0.19 -0.02 -0.26 -0.55 8.43 7.79 2z4fA16 GLY 126 HA2 -0.51 0.04 0.10 -0.51 4.01 3.12 2z4fA16 GLY 126 HA3 -0.40 0.28 0.74 -0.51 4.01 4.13 2z4fA16 THR 127 H -0.02 -0.03 -0.31 -0.55 8.28 7.37 2z4fA16 THR 127 HA -0.13 0.17 0.49 -0.75 4.39 4.17 2z4fA16 THR 127 HB -0.11 -0.16 0.13 -0.04 4.32 4.13 2z4fA16 THR 127 HG23 -0.21 0.01 -0.07 -0.04 1.22 0.91 2z4fA16 ARG 128 H -0.14 -0.05 0.06 -0.55 8.46 7.77 2z4fA16 ARG 128 HA -0.49 0.12 0.48 -0.75 4.34 3.69 2z4fA16 ARG 128 HB2 -0.13 -0.02 0.11 -0.04 1.90 1.82 2z4fA16 ARG 128 HB3 -0.07 -0.08 0.03 -0.04 1.80 1.64 2z4fA16 ARG 128 HG2 -0.09 0.06 -0.13 -0.04 1.67 1.47 2z4fA16 ARG 128 HG3 -0.18 0.03 0.07 -0.04 1.67 1.55 2z4fA16 ARG 128 HD2 -0.07 0.04 -0.00 -0.04 3.22 3.15 2z4fA16 ARG 128 HD3 -0.08 -0.03 0.01 -0.04 3.22 3.09 2z4fA16 TRP 129 H -0.25 0.17 0.17 -0.55 7.97 7.52 2z4fA16 TRP 129 HA -0.11 0.23 0.96 -0.75 4.62 4.94 2z4fA16 TRP 129 HB2 -0.09 -0.03 0.06 -0.04 3.23 3.13 2z4fA16 TRP 129 HB3 -0.09 0.01 -0.04 -0.04 3.23 3.07 2z4fA16 TRP 129 HD1 -0.08 0.03 -0.52 -0.04 7.22 6.61 2z4fA16 TRP 129 HE1 -0.13 0.23 -0.07 -0.04 10.20 10.20 2z4fA16 TRP 129 HE3 -0.09 -0.04 -0.03 -0.04 7.59 7.40 2z4fA16 TRP 129 HZ2 -0.07 -0.01 -0.02 -0.04 7.44 7.30 2z4fA16 TRP 129 HZ3 -0.08 -0.01 -0.03 -0.04 7.13 6.97 2z4fA16 TRP 129 HH2 -0.05 -0.03 -0.03 -0.04 7.19 7.05 2z4fA16 ILE 130 H -0.16 0.68 0.33 -0.55 8.25 8.54 2z4fA16 ILE 130 HA -0.09 0.17 0.98 -0.75 4.18 4.49 2z4fA16 ILE 130 HB -1.51 0.00 0.00 -0.04 1.89 0.35 2z4fA16 ILE 130 HG12 -0.21 -0.06 -0.23 -0.04 1.49 0.95 2z4fA16 ILE 130 HG13 -0.11 0.00 -0.08 -0.04 1.21 0.98 2z4fA16 ILE 130 HG23 0.01 0.01 -0.07 -0.04 0.93 0.84 2z4fA16 ILE 130 HD13 -0.05 0.06 -0.17 -0.04 0.88 0.68 2z4fA16 SER 131 H -0.01 0.17 0.14 -0.55 8.46 8.22 2z4fA16 SER 131 HA 0.10 0.10 0.84 -0.75 4.49 4.78 2z4fA16 SER 131 HB2 0.07 0.08 -0.06 -0.04 3.95 3.99 2z4fA16 SER 131 HB3 0.05 -0.01 -0.01 -0.04 3.93 3.92 2z4fA16 TRP 132 H 0.38 0.37 0.25 -0.55 7.97 8.42 2z4fA16 TRP 132 HA 0.21 -0.04 0.43 -0.75 4.62 4.47 2z4fA16 TRP 132 HB2 0.17 -0.05 0.13 -0.04 3.23 3.44 2z4fA16 TRP 132 HB3 0.04 0.08 0.27 -0.04 3.23 3.58 2z4fA16 TRP 132 HD1 -0.03 -0.04 -0.07 -0.04 7.22 7.04 2z4fA16 TRP 132 HE1 -0.01 0.63 -0.02 -0.04 10.20 10.75 2z4fA16 TRP 132 HE3 -0.03 0.07 -0.05 -0.04 7.59 7.54 2z4fA16 TRP 132 HZ2 0.00 -0.19 -0.06 -0.04 7.44 7.15 2z4fA16 TRP 132 HZ3 -0.05 0.03 -0.16 -0.04 7.13 6.91 2z4fA16 TRP 132 HH2 -0.01 -0.08 -0.03 -0.04 7.19 7.03 2z4fA16 ARG 133 H -0.48 0.11 0.23 -0.55 8.46 7.77 2z4fA16 ARG 133 HA -0.44 0.14 0.79 -0.75 4.34 4.08 2z4fA16 ARG 133 HB2 -0.17 0.01 0.00 -0.04 1.90 1.70 2z4fA16 ARG 133 HB3 -0.28 -0.04 0.11 -0.04 1.80 1.54 2z4fA16 ARG 133 HG2 -0.26 -0.08 -0.07 -0.04 1.67 1.22 2z4fA16 ARG 133 HG3 -0.14 -0.03 -0.04 -0.04 1.67 1.41 2z4fA16 ARG 133 HD2 -0.29 -0.05 -0.42 -0.04 3.22 2.42 2z4fA16 ARG 133 HD3 -0.16 0.13 -0.13 -0.04 3.22 3.02 2z4fA16 ASN 134 H -0.51 0.25 0.06 -0.55 8.53 7.78 2z4fA16 ASN 134 HA -0.78 0.33 0.81 -0.75 4.76 4.37 2z4fA16 ASN 134 HB2 -0.26 0.19 0.09 -0.04 2.88 2.87 2z4fA16 ASN 134 HB3 -0.07 -0.25 0.15 -0.04 2.79 2.57 2z4fA16 ASN 134 HD21 0.10 -0.01 0.07 -0.04 7.03 7.15 2z4fA16 ASN 134 HD22 0.19 0.04 0.07 -0.04 7.74 8.01 2z4fA16 ARG 135 H -0.02 0.30 0.26 -0.55 8.46 8.45 2z4fA16 ARG 135 HA -0.08 0.11 0.39 -0.75 4.34 4.00 2z4fA16 ARG 135 HB2 -0.04 -0.00 0.12 -0.04 1.90 1.93 2z4fA16 ARG 135 HB3 0.01 0.10 0.16 -0.04 1.80 2.02 2z4fA16 ARG 135 HG2 0.18 -0.12 0.10 -0.04 1.67 1.79 2z4fA16 ARG 135 HG3 -0.04 0.00 -0.17 -0.04 1.67 1.43 2z4fA16 ARG 135 HD2 0.05 0.02 0.04 -0.04 3.22 3.29 2z4fA16 ARG 135 HD3 0.13 0.02 0.06 -0.04 3.22 3.39 2z4fA16 HIS 136 H 0.12 -0.03 -0.41 -0.55 8.41 7.54 2z4fA16 HIS 136 HA -0.02 0.15 0.58 -0.75 4.63 4.58 2z4fA16 HIS 136 HB2 -0.01 -0.04 0.11 -0.04 3.26 3.28 2z4fA16 HIS 136 HB3 -0.01 0.00 -0.01 -0.04 3.20 3.14 2z4fA16 HIS 136 HD2 0.03 -0.03 -0.00 -0.04 6.97 6.92 2z4fA16 HIS 136 HE1 0.02 -0.00 0.00 -0.04 7.75 7.73 2z4fA16 GLY 137 H -0.01 0.06 -0.11 -0.55 8.43 7.83 2z4fA16 GLY 137 HA2 -0.06 0.09 0.26 -0.51 4.01 3.79 2z4fA16 GLY 137 HA3 -0.01 0.20 0.83 -0.51 4.01 4.52 2z4fA16 LYS 138 H 0.02 0.01 0.01 -0.55 8.42 7.91 2z4fA16 LYS 138 HA -0.01 0.10 0.67 -0.75 4.32 4.33 2z4fA16 LYS 138 HB2 0.02 0.00 0.03 -0.04 1.87 1.88 2z4fA16 LYS 138 HB3 0.01 0.02 0.04 -0.04 1.79 1.83 2z4fA16 LYS 138 HG2 0.01 -0.05 0.05 -0.04 1.46 1.43 2z4fA16 LYS 138 HG3 0.02 -0.03 0.11 -0.04 1.46 1.53 2z4fA16 LYS 138 HD2 -0.02 -0.05 0.00 -0.04 1.69 1.59 2z4fA16 LYS 138 HD3 0.02 0.34 -0.04 -0.04 1.68 1.97 2z4fA16 LYS 138 HE2 -0.01 -0.00 -0.06 -0.04 2.99 2.88 2z4fA16 LYS 138 HE3 0.00 -0.03 -0.03 -0.04 2.99 2.89 2z4fA16 GLN 139 H 0.00 0.09 0.21 -0.55 8.47 8.23 2z4fA16 GLN 139 HA -0.00 0.30 0.73 -0.75 4.36 4.63 2z4fA16 GLN 139 HB2 0.03 -0.09 0.10 -0.04 2.15 2.15 2z4fA16 GLN 139 HB3 0.07 -0.01 -0.03 -0.04 2.02 2.00 2z4fA16 GLN 139 HG2 -0.02 0.12 -0.21 -0.04 2.40 2.25 2z4fA16 GLN 139 HG3 -0.03 0.01 -0.03 -0.04 2.39 2.30 2z4fA16 GLN 139 HE21 -0.02 0.05 -0.02 -0.04 6.97 6.94 2z4fA16 GLN 139 HE22 0.00 -0.03 0.01 -0.04 7.69 7.63 2z4fA16 VAL 140 H 0.04 -0.07 0.02 -0.55 8.24 7.68 2z4fA16 VAL 140 HA 0.00 0.02 0.38 -0.75 4.13 3.77 2z4fA16 VAL 140 HB 0.01 -0.03 -0.02 -0.04 2.12 2.04 2z4fA16 VAL 140 HG13 -0.03 -0.00 -0.21 -0.04 0.97 0.68 2z4fA16 VAL 140 HG23 0.02 -0.01 -0.04 -0.04 0.95 0.88 2z4fA16 LEU 141 H -0.23 0.56 0.23 -0.55 8.37 8.39 2z4fA16 LEU 141 HA -0.05 0.12 0.88 -0.75 4.35 4.53 2z4fA16 LEU 141 HB2 -0.29 -0.02 0.06 -0.04 1.64 1.36 2z4fA16 LEU 141 HB3 -0.96 0.09 0.01 -0.04 1.64 0.74 2z4fA16 LEU 141 HG -0.15 -0.14 0.08 -0.04 1.64 1.39 2z4fA16 LEU 141 HD13 -0.31 -0.00 -0.06 -0.04 0.93 0.52 2z4fA16 LEU 141 HD23 -0.18 0.03 -0.09 -0.04 0.89 0.60 2z4fA16 ASP 142 H -0.05 0.09 0.11 -0.55 8.40 8.00 2z4fA16 ASP 142 HA 0.01 0.01 0.41 -0.75 4.63 4.31 2z4fA16 ASP 142 HB2 0.07 -0.04 0.10 -0.04 2.71 2.80 2z4fA16 ASP 142 HB3 0.20 0.02 0.06 -0.04 2.70 2.93 2z4fA16 GLY 143 H 0.13 0.45 0.21 -0.55 8.43 8.67 2z4fA16 GLY 143 HA2 0.60 0.06 0.28 -0.51 4.01 4.44 2z4fA16 GLY 143 HA3 0.32 0.06 -0.16 -0.51 4.01 3.72 2z4fA16 ASN 144 H 0.29 0.64 0.21 -0.55 8.53 9.12 2z4fA16 ASN 144 HA 0.06 0.13 0.75 -0.75 4.76 4.94 2z4fA16 ASN 144 HB2 0.22 0.08 -0.25 -0.04 2.88 2.89 2z4fA16 ASN 144 HB3 0.17 -0.04 0.05 -0.04 2.79 2.93 2z4fA16 ASN 144 HD21 0.20 0.12 -0.05 -0.04 7.03 7.26 2z4fA16 ASN 144 HD22 0.01 0.05 0.00 -0.04 7.74 7.76 2z4fA16 SER 145 H -0.16 0.19 -0.01 -0.55 8.46 7.94 2z4fA16 SER 145 HA -0.21 0.20 0.67 -0.75 4.49 4.39 2z4fA16 SER 145 HB2 -0.09 0.04 0.11 -0.04 3.95 3.97 2z4fA16 SER 145 HB3 -0.06 -0.01 -0.02 -0.04 3.93 3.79 2z4fA16 ASN 146 H -0.27 0.02 -0.66 -0.55 8.53 7.08 2z4fA16 ASN 146 HA -0.17 -0.02 0.21 -0.75 4.76 4.03 2z4fA16 ASN 146 HB2 -0.30 0.10 -0.30 -0.04 2.88 2.34 2z4fA16 ASN 146 HB3 -0.14 0.01 0.12 -0.04 2.79 2.75 2z4fA16 ASN 146 HD21 -0.86 0.01 -0.27 -0.04 7.03 5.88 2z4fA16 ASN 146 HD22 -1.34 -0.01 -0.27 -0.04 7.74 6.07 2z4fA16 PRO 147 HA -0.03 0.12 0.32 -0.51 4.44 4.34 2z4fA16 PRO 147 HB2 -0.09 -0.17 0.17 -0.04 2.28 2.15 2z4fA16 PRO 147 HB3 -0.13 0.01 0.07 -0.04 2.02 1.93 2z4fA16 PRO 147 HG2 -0.10 0.29 -0.02 -0.04 2.03 2.15 2z4fA16 PRO 147 HG3 -0.14 0.01 0.01 -0.04 2.03 1.86 2z4fA16 PRO 147 HD2 -0.10 0.05 0.07 -0.04 3.68 3.66 2z4fA16 PRO 147 HD3 -0.16 -0.10 -0.08 -0.04 3.65 3.27 2z4fA16 TYR 148 H 0.22 0.08 0.15 -0.55 8.29 8.19 2z4fA16 TYR 148 HA -0.02 0.19 0.65 -0.75 4.56 4.63 2z4fA16 TYR 148 HB2 -0.01 0.01 0.10 -0.04 3.06 3.12 2z4fA16 TYR 148 HB3 -0.02 -0.00 0.10 -0.04 2.98 3.01 2z4fA16 TYR 148 HD2 -0.02 -0.01 -0.01 -0.04 7.15 7.07 2z4fA16 TYR 148 HE2 -0.00 -0.00 -0.02 -0.04 6.85 6.79 2z4fA16 ASP 149 H -0.59 0.06 0.01 -0.55 8.40 7.33 2z4fA16 ASP 149 HA -0.24 0.17 0.56 -0.75 4.63 4.37 2z4fA16 ASP 149 HB2 -1.06 -0.02 -0.25 -0.04 2.71 1.34 2z4fA16 ASP 149 HB3 -0.58 0.09 0.04 -0.04 2.70 2.21 2z4fA16 ILE 150 H -0.16 0.08 0.13 -0.55 8.25 7.75 2z4fA16 ILE 150 HA -0.03 0.07 0.46 -0.75 4.18 3.92 2z4fA16 ILE 150 HB -0.06 -0.02 0.12 -0.04 1.89 1.90 2z4fA16 ILE 150 HG12 -0.03 0.08 0.00 -0.04 1.49 1.50 2z4fA16 ILE 150 HG13 -0.02 0.02 0.02 -0.04 1.21 1.20 2z4fA16 ILE 150 HG23 -0.08 -0.01 -0.11 -0.04 0.93 0.69 2z4fA16 ILE 150 HD13 -0.05 -0.02 -0.10 -0.04 0.88 0.68 2z4fA16 PHE 151 H 0.10 0.56 0.41 -0.55 8.34 8.85 2z4fA16 PHE 151 HA -0.05 0.14 1.03 -0.75 4.62 4.99 2z4fA16 PHE 151 HB2 -0.02 -0.01 0.05 -0.04 3.15 3.12 2z4fA16 PHE 151 HB3 0.01 0.02 0.16 -0.04 3.06 3.21 2z4fA16 PHE 151 HD2 0.04 -0.01 0.10 -0.04 7.28 7.37 2z4fA16 PHE 151 HE2 0.04 0.07 -0.02 -0.04 7.38 7.43 2z4fA16 PHE 151 HZ 0.03 -0.07 -0.03 -0.04 7.32 7.21 2z4fA16 LEU 152 H 0.03 0.20 0.21 -0.55 8.37 8.26 2z4fA16 LEU 152 HA -0.32 0.31 1.13 -0.75 4.35 4.72 2z4fA16 LEU 152 HB2 -0.12 -0.01 0.01 -0.04 1.64 1.48 2z4fA16 LEU 152 HB3 -0.21 -0.02 -0.03 -0.04 1.64 1.33 2z4fA16 LEU 152 HG -0.23 -0.01 -0.14 -0.04 1.64 1.22 2z4fA16 LEU 152 HD13 -0.23 0.02 -0.25 -0.04 0.93 0.44 2z4fA16 LEU 152 HD23 -0.06 -0.02 -0.28 -0.04 0.89 0.49 2z4fA16 LYS 153 H -0.25 0.59 0.30 -0.55 8.42 8.50 2z4fA16 LYS 153 HA -0.17 0.10 0.84 -0.75 4.32 4.33 2z4fA16 LYS 153 HB2 -0.44 0.07 -0.17 -0.04 1.87 1.29 2z4fA16 LYS 153 HB3 -0.22 0.01 0.07 -0.04 1.79 1.60 2z4fA16 LYS 153 HG2 -0.14 -0.01 -0.11 -0.04 1.46 1.16 2z4fA16 LYS 153 HG3 -0.10 0.05 -0.39 -0.04 1.46 0.98 2z4fA16 LYS 153 HD2 0.03 -0.00 -0.01 -0.04 1.69 1.66 2z4fA16 LYS 153 HD3 -0.02 0.01 0.09 -0.04 1.68 1.72 2z4fA16 LYS 153 HE2 0.00 0.07 -0.04 -0.04 2.99 2.98 2z4fA16 LYS 153 HE3 0.01 -0.05 0.00 -0.04 2.99 2.91 2z4fA16 ASP 154 H -0.05 0.16 0.10 -0.55 8.40 8.06 2z4fA16 ASP 154 HA -0.04 0.07 0.76 -0.75 4.63 4.67 2z4fA16 ASP 154 HB2 0.02 -0.03 0.18 -0.04 2.71 2.84 2z4fA16 ASP 154 HB3 0.01 0.12 0.07 -0.04 2.70 2.85 2z4fA16 LEU 155 H -0.06 0.18 0.07 -0.55 8.37 8.01 2z4fA16 LEU 155 HA -0.06 -0.01 0.34 -0.75 4.35 3.87 2z4fA16 LEU 155 HB2 -0.09 -0.13 -0.20 -0.04 1.64 1.17 2z4fA16 LEU 155 HB3 -0.07 0.17 -0.11 -0.04 1.64 1.59 2z4fA16 LEU 155 HG -1.04 0.03 -0.08 -0.04 1.64 0.51 2z4fA16 LEU 155 HD13 -0.26 -0.05 -0.20 -0.04 0.93 0.38 2z4fA16 LEU 155 HD23 -0.30 0.00 -0.13 -0.04 0.89 0.42 2z4fA16 GLU 156 H 0.53 0.16 0.07 -0.55 8.60 8.81 2z4fA16 GLU 156 HA 0.17 -0.08 0.48 -0.75 4.29 4.10 2z4fA16 GLU 156 HB2 0.09 -0.05 0.03 -0.04 2.09 2.13 2z4fA16 GLU 156 HB3 0.10 0.12 -0.17 -0.04 1.99 2.00 2z4fA16 GLU 156 HG2 0.20 0.08 0.07 -0.04 2.34 2.65 2z4fA16 GLU 156 HG3 0.15 -0.10 0.15 -0.04 2.34 2.51 2z4fA16 PRO 157 HA 0.09 0.05 0.35 -0.51 4.44 4.43 2z4fA16 PRO 157 HB2 0.04 0.09 0.04 -0.04 2.28 2.41 2z4fA16 PRO 157 HB3 0.01 -0.04 0.13 -0.04 2.02 2.08 2z4fA16 PRO 157 HG2 -0.02 0.09 0.07 -0.04 2.03 2.13 2z4fA16 PRO 157 HG3 -0.05 -0.02 0.09 -0.04 2.03 2.00 2z4fA16 PRO 157 HD2 -0.18 0.28 0.39 -0.04 3.68 4.13 2z4fA16 PRO 157 HD3 -0.04 0.01 0.22 -0.04 3.65 3.80 2z4fA16 PRO 158 HA 0.07 0.21 0.38 -0.51 4.44 4.58 2z4fA16 PRO 158 HB2 0.01 -0.12 -0.12 -0.04 2.28 2.00 2z4fA16 PRO 158 HB3 0.02 0.02 0.00 -0.04 2.02 2.03 2z4fA16 PRO 158 HG2 -0.05 -0.00 -0.09 -0.04 2.03 1.85 2z4fA16 PRO 158 HG3 -0.03 0.03 0.01 -0.04 2.03 2.00 2z4fA16 PRO 158 HD2 0.02 0.07 0.16 -0.04 3.68 3.89 2z4fA16 PRO 158 HD3 0.04 0.15 0.16 -0.04 3.65 3.96 2z4fA16 ILE 159 H -0.01 0.32 0.13 -0.55 8.25 8.14 2z4fA16 ILE 159 HA -0.11 0.18 0.89 -0.75 4.18 4.39 2z4fA16 ILE 159 HB -0.03 -0.08 0.21 -0.04 1.89 1.95 2z4fA16 ILE 159 HG12 0.18 0.09 -0.17 -0.04 1.49 1.55 2z4fA16 ILE 159 HG13 -0.09 0.03 -0.29 -0.04 1.21 0.82 2z4fA16 ILE 159 HG23 -0.06 0.00 -0.17 -0.04 0.93 0.66 2z4fA16 ILE 159 HD13 -0.20 -0.01 -0.09 -0.04 0.88 0.54 2z4fA16 VAL 160 H -0.12 0.22 0.03 -0.55 8.24 7.82 2z4fA16 VAL 160 HA 0.27 0.29 0.98 -0.75 4.13 4.92 2z4fA16 VAL 160 HB -0.08 -0.03 -0.01 -0.04 2.12 1.96 2z4fA16 VAL 160 HG13 -0.06 -0.01 0.09 -0.04 0.97 0.96 2z4fA16 VAL 160 HG23 0.26 0.02 -0.14 -0.04 0.95 1.04 2z4fA16 ALA 161 H 0.14 0.76 0.37 -0.55 8.40 9.13 2z4fA16 ALA 161 HA 0.13 0.01 0.36 -0.75 4.34 4.09 2z4fA16 ALA 161 HB3 0.25 -0.01 -0.21 -0.04 1.41 1.40 2z4fA16 ARG 162 H 0.04 0.33 0.39 -0.55 8.46 8.68 2z4fA16 ARG 162 HA -0.11 0.15 0.79 -0.75 4.34 4.41 2z4fA16 ARG 162 HB2 -0.53 0.17 -0.02 -0.04 1.90 1.48 2z4fA16 ARG 162 HB3 -0.21 -0.11 -0.18 -0.04 1.80 1.26 2z4fA16 ARG 162 HG2 -0.10 -0.21 0.19 -0.04 1.67 1.50 2z4fA16 ARG 162 HG3 -0.88 0.11 -0.03 -0.04 1.67 0.83 2z4fA16 ARG 162 HD2 -0.12 -0.13 0.00 -0.04 3.22 2.93 2z4fA16 ARG 162 HD3 -0.03 0.12 0.02 -0.04 3.22 3.29 2z4fA16 PHE 163 H 0.14 0.27 0.31 -0.55 8.34 8.51 2z4fA16 PHE 163 HA 0.07 0.09 1.02 -0.75 4.62 5.05 2z4fA16 PHE 163 HB2 0.14 -0.08 -0.08 -0.04 3.15 3.09 2z4fA16 PHE 163 HB3 0.09 0.02 -0.11 -0.04 3.06 3.02 2z4fA16 PHE 163 HD2 0.08 -0.17 -0.28 -0.04 7.28 6.87 2z4fA16 PHE 163 HE2 0.05 0.09 -0.20 -0.04 7.38 7.28 2z4fA16 PHE 163 HZ 0.05 -0.01 -0.04 -0.04 7.32 7.27 2z4fA16 VAL 164 H 0.21 0.62 0.29 -0.55 8.24 8.81 2z4fA16 VAL 164 HA 0.22 0.23 0.94 -0.75 4.13 4.76 2z4fA16 VAL 164 HB 0.15 -0.04 0.06 -0.04 2.12 2.25 2z4fA16 VAL 164 HG13 0.37 0.01 -0.10 -0.04 0.97 1.20 2z4fA16 VAL 164 HG23 0.20 0.01 -0.30 -0.04 0.95 0.83 2z4fA16 ARG 165 H 0.11 0.51 0.08 -0.55 8.46 8.61 2z4fA16 ARG 165 HA 0.06 0.05 1.13 -0.75 4.34 4.83 2z4fA16 ARG 165 HB2 -0.24 -0.03 -0.11 -0.04 1.90 1.48 2z4fA16 ARG 165 HB3 -0.19 -0.05 0.04 -0.04 1.80 1.55 2z4fA16 ARG 165 HG2 -0.21 0.00 -0.28 -0.04 1.67 1.14 2z4fA16 ARG 165 HG3 -0.11 0.08 0.01 -0.04 1.67 1.60 2z4fA16 ARG 165 HD2 -0.84 -0.01 -0.16 -0.04 3.22 2.18 2z4fA16 ARG 165 HD3 -0.82 -0.01 -0.12 -0.04 3.22 2.22 2z4fA16 PHE 166 H 0.21 0.48 0.26 -0.55 8.34 8.74 2z4fA16 PHE 166 HA 0.06 0.30 1.07 -0.75 4.62 5.30 2z4fA16 PHE 166 HB2 -0.11 -0.05 0.07 -0.04 3.15 3.01 2z4fA16 PHE 166 HB3 -0.08 -0.01 -0.09 -0.04 3.06 2.85 2z4fA16 PHE 166 HD2 -0.22 -0.06 -0.34 -0.04 7.28 6.61 2z4fA16 PHE 166 HE2 -0.07 0.02 -0.14 -0.04 7.38 7.15 2z4fA16 PHE 166 HZ -0.01 0.01 -0.10 -0.04 7.32 7.17 2z4fA16 ILE 167 H 0.05 0.60 0.29 -0.55 8.25 8.64 2z4fA16 ILE 167 HA 0.19 0.15 1.01 -0.75 4.18 4.78 2z4fA16 ILE 167 HB 0.04 -0.13 0.13 -0.04 1.89 1.89 2z4fA16 ILE 167 HG12 -0.09 0.07 -0.10 -0.04 1.49 1.34 2z4fA16 ILE 167 HG13 -0.05 -0.07 -0.40 -0.04 1.21 0.65 2z4fA16 ILE 167 HG23 0.09 0.05 -0.10 -0.04 0.93 0.92 2z4fA16 ILE 167 HD13 -0.09 -0.01 -0.10 -0.04 0.88 0.65 2z4fA16 PRO 168 HA 0.23 0.09 0.53 -0.51 4.44 4.79 2z4fA16 PRO 168 HB2 0.12 0.02 -0.01 -0.04 2.28 2.38 2z4fA16 PRO 168 HB3 0.24 0.02 0.05 -0.04 2.02 2.29 2z4fA16 PRO 168 HG2 0.16 0.07 0.14 -0.04 2.03 2.35 2z4fA16 PRO 168 HG3 0.25 0.02 -0.01 -0.04 2.03 2.24 2z4fA16 PRO 168 HD2 0.24 0.17 0.35 -0.04 3.68 4.40 2z4fA16 PRO 168 HD3 0.30 0.11 0.22 -0.04 3.65 4.24 2z4fA16 VAL 169 H 0.18 0.53 0.27 -0.55 8.24 8.68 2z4fA16 VAL 169 HA 0.06 0.17 0.80 -0.75 4.13 4.41 2z4fA16 VAL 169 HB 0.07 -0.16 -0.42 -0.04 2.12 1.57 2z4fA16 VAL 169 HG13 0.04 -0.00 -0.19 -0.04 0.97 0.78 2z4fA16 VAL 169 HG23 0.06 -0.02 -0.20 -0.04 0.95 0.76 2z4fA16 THR 170 H 0.02 0.28 0.14 -0.55 8.28 8.17 2z4fA16 THR 170 HA -0.02 0.10 0.73 -0.75 4.39 4.45 2z4fA16 THR 170 HB -0.25 -0.01 0.03 -0.04 4.32 4.05 2z4fA16 THR 170 HG23 -0.12 0.06 -0.07 -0.04 1.22 1.05 2z4fA16 ASP 171 H 0.03 0.19 0.09 -0.55 8.40 8.16 2z4fA16 ASP 171 HA 0.07 0.17 0.67 -0.75 4.63 4.78 2z4fA16 ASP 171 HB2 0.21 0.00 0.07 -0.04 2.71 2.95 2z4fA16 ASP 171 HB3 0.13 0.02 0.17 -0.04 2.70 2.97 2z4fA16 HIS 172 H -0.11 0.14 -0.45 -0.55 8.41 7.44 2z4fA16 HIS 172 HA -0.00 0.06 0.33 -0.75 4.63 4.27 2z4fA16 HIS 172 HB2 -0.01 -0.08 0.17 -0.04 3.26 3.29 2z4fA16 HIS 172 HB3 -0.01 0.23 0.12 -0.04 3.20 3.50 2z4fA16 HIS 172 HD2 -0.03 0.19 -0.11 -0.04 6.97 6.97 2z4fA16 HIS 172 HE1 -0.03 0.01 -0.08 -0.04 7.75 7.60 2z4fA16 SER 173 H 0.11 0.12 0.15 -0.55 8.46 8.30 2z4fA16 SER 173 HA -0.06 0.31 0.83 -0.75 4.49 4.81 2z4fA16 SER 173 HB2 -0.02 0.06 0.05 -0.04 3.95 4.00 2z4fA16 SER 173 HB3 0.00 -0.07 0.14 -0.04 3.93 3.96 2z4fA16 MET 174 H -0.11 0.45 0.30 -0.55 8.47 8.57 2z4fA16 MET 174 HA -0.07 0.04 0.43 -0.75 4.52 4.16 2z4fA16 MET 174 HB2 -0.14 0.03 0.07 -0.04 2.15 2.07 2z4fA16 MET 174 HB3 -0.12 0.20 -0.09 -0.04 2.03 1.97 2z4fA16 MET 174 HG2 -0.47 0.00 -0.37 -0.04 2.63 1.75 2z4fA16 MET 174 HG3 -0.24 -0.01 -0.31 -0.04 2.56 1.96 2z4fA16 MET 174 HE3 -0.51 0.04 -0.03 -0.04 2.10 1.55 2z4fA16 ASN 175 H -0.10 0.18 0.12 -0.55 8.53 8.19 2z4fA16 ASN 175 HA -0.11 0.07 0.77 -0.75 4.76 4.73 2z4fA16 ASN 175 HB2 -0.08 -0.02 0.08 -0.04 2.88 2.82 2z4fA16 ASN 175 HB3 -0.11 0.12 -0.11 -0.04 2.79 2.64 2z4fA16 ASN 175 HD21 -0.07 0.00 0.07 -0.04 7.03 6.99 2z4fA16 ASN 175 HD22 -0.07 0.04 -0.03 -0.04 7.74 7.63 2z4fA16 VAL 176 H -0.11 0.17 0.17 -0.55 8.24 7.92 2z4fA16 VAL 176 HA -0.08 0.20 0.55 -0.75 4.13 4.04 2z4fA16 VAL 176 HB 0.05 -0.07 -0.27 -0.04 2.12 1.79 2z4fA16 VAL 176 HG13 -0.07 0.07 -0.04 -0.04 0.97 0.89 2z4fA16 VAL 176 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.95 2z4fA16 CYS 177 H 0.05 0.09 -0.15 -0.55 8.50 7.94 2z4fA16 CYS 177 HA -0.00 0.48 0.94 -0.75 4.58 5.25 2z4fA16 CYS 177 HB2 0.06 0.04 -0.11 -0.04 2.97 2.92 2z4fA16 CYS 177 HB3 0.02 0.02 -0.21 -0.04 2.97 2.76 2z4fA16 MET 178 H 0.22 0.57 0.19 -0.55 8.47 8.90 2z4fA16 MET 178 HA 0.12 0.06 0.54 -0.75 4.52 4.48 2z4fA16 MET 178 HB2 0.11 0.09 0.05 -0.04 2.15 2.36 2z4fA16 MET 178 HB3 0.15 -0.03 0.30 -0.04 2.03 2.41 2z4fA16 MET 178 HG2 0.19 -0.05 -0.13 -0.04 2.63 2.60 2z4fA16 MET 178 HG3 0.17 -0.17 -0.67 -0.04 2.56 1.85 2z4fA16 MET 178 HE3 -0.01 0.02 -0.23 -0.04 2.10 1.83 2z4fA16 ARG 179 H 0.07 0.64 0.39 -0.55 8.46 9.00 2z4fA16 ARG 179 HA 0.02 0.18 1.02 -0.75 4.34 4.81 2z4fA16 ARG 179 HB2 0.05 -0.04 0.02 -0.04 1.90 1.88 2z4fA16 ARG 179 HB3 0.01 -0.07 0.11 -0.04 1.80 1.81 2z4fA16 ARG 179 HG2 -0.03 0.04 -0.13 -0.04 1.67 1.50 2z4fA16 ARG 179 HG3 -0.07 0.02 -0.17 -0.04 1.67 1.41 2z4fA16 ARG 179 HD2 -0.13 -0.16 0.25 -0.04 3.22 3.14 2z4fA16 ARG 179 HD3 -0.05 0.04 0.14 -0.04 3.22 3.31 2z4fA16 VAL 180 H -0.19 0.20 0.22 -0.55 8.24 7.92 2z4fA16 VAL 180 HA -0.14 0.27 1.08 -0.75 4.13 4.59 2z4fA16 VAL 180 HB -0.50 0.07 0.09 -0.04 2.12 1.74 2z4fA16 VAL 180 HG13 -0.25 0.01 -0.34 -0.04 0.97 0.35 2z4fA16 VAL 180 HG23 -0.61 -0.02 -0.11 -0.04 0.95 0.16 2z4fA16 GLU 181 H -0.15 0.71 0.35 -0.55 8.60 8.97 2z4fA16 GLU 181 HA -0.21 0.06 0.67 -0.75 4.29 4.06 2z4fA16 GLU 181 HB2 -0.03 0.02 0.02 -0.04 2.09 2.06 2z4fA16 GLU 181 HB3 -0.08 0.06 0.04 -0.04 1.99 1.97 2z4fA16 GLU 181 HG2 0.10 0.02 -0.06 -0.04 2.34 2.36 2z4fA16 GLU 181 HG3 0.23 -0.00 -0.16 -0.04 2.34 2.36 2z4fA16 LEU 182 H -0.21 0.05 0.22 -0.55 8.37 7.89 2z4fA16 LEU 182 HA 0.04 0.26 1.05 -0.75 4.35 4.94 2z4fA16 LEU 182 HB2 -0.06 -0.13 0.09 -0.04 1.64 1.49 2z4fA16 LEU 182 HB3 0.04 0.10 0.05 -0.04 1.64 1.79 2z4fA16 LEU 182 HG -0.15 -0.05 -0.21 -0.04 1.64 1.18 2z4fA16 LEU 182 HD13 -0.04 0.00 -0.09 -0.04 0.93 0.76 2z4fA16 LEU 182 HD23 0.14 0.04 -0.04 -0.04 0.89 0.99 2z4fA16 TYR 183 H 0.10 0.59 0.41 -0.55 8.29 8.84 2z4fA16 TYR 183 HA 0.02 0.11 0.59 -0.75 4.56 4.53 2z4fA16 TYR 183 HB2 -0.04 -0.11 -0.36 -0.04 3.06 2.52 2z4fA16 TYR 183 HB3 -0.01 0.26 -0.00 -0.04 2.98 3.18 2z4fA16 TYR 183 HD2 -0.05 0.05 -0.36 -0.04 7.15 6.75 2z4fA16 TYR 183 HE2 -0.11 -0.04 -0.11 -0.04 6.85 6.56 2z4fA16 GLY 184 H 0.16 0.70 -0.09 -0.55 8.43 8.66 2z4fA16 GLY 184 HA2 0.08 -0.06 0.46 -0.51 4.01 3.99 2z4fA16 GLY 184 HA3 0.02 0.03 1.07 -0.51 4.01 4.62 2z4fA16 CYS 185 H 0.05 0.21 0.29 -0.55 8.50 8.50 2z4fA16 CYS 185 HA 0.04 0.15 0.81 -0.75 4.58 4.83 2z4fA16 CYS 185 HB2 0.23 -0.08 0.29 -0.04 2.97 3.38 2z4fA16 CYS 185 HB3 0.06 -0.01 0.19 -0.04 2.97 3.17 2z4fA16 VAL 186 H 0.04 0.28 0.01 -0.55 8.24 8.02 2z4fA16 VAL 186 HA 0.19 0.04 0.08 -0.75 4.13 3.70 2z4fA16 VAL 186 HB -0.01 -0.04 0.05 -0.04 2.12 2.08 2z4fA16 VAL 186 HG13 -0.05 0.02 0.06 -0.04 0.97 0.96 2z4fA16 VAL 186 HG23 0.06 -0.00 -0.10 -0.04 0.95 0.87