============================================================================= 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 7.121 2.186 -6.734 -99.200 -91.000 TRP 27 1.040 -8.116 24.606 -25.258 -99.200 -91.000 TRP6 27 1.020 -8.699 25.603 -27.315 -99.200 -91.000 TYR 35 0.840 2.968 20.626 -21.710 -99.200 -91.000 TRP 47 1.040 -4.493 14.172 -23.385 -99.200 -91.000 TRP6 47 1.020 -5.403 12.454 -24.721 -99.200 -91.000 PHE 61 1.000 -2.507 9.141 -32.555 -99.200 -91.000 HIS 67 0.900 16.297 6.792 -20.448 -99.200 -91.000 HIS 70 0.900 11.695 1.246 -19.120 -99.200 -91.000 PHE 71 1.000 10.750 -6.465 -19.444 -99.200 -91.000 HIS 81 0.900 -18.412 13.049 -11.755 -99.200 -91.000 HIS 85 0.900 -20.255 23.058 -14.867 -99.200 -91.000 PHE 89 1.000 -17.287 7.118 -18.639 -99.200 -91.000 TYR 93 0.840 -7.835 2.325 -21.924 -99.200 -91.000 TYR 97 0.840 2.893 -4.768 -27.643 -99.200 -91.000 TRP 104 1.040 3.654 2.033 -35.440 -99.200 -91.000 TRP6 104 1.020 2.561 2.991 -37.299 -99.200 -91.000 TRP 107 1.040 -2.283 -6.497 -24.010 -99.200 -91.000 TRP6 107 1.020 -4.476 -6.818 -23.199 -99.200 -91.000 HIS 111 0.900 -12.320 -13.735 -21.804 -99.200 -91.000 TYR 123 0.840 -15.152 9.660 -6.185 -99.200 -91.000 PHE 126 1.000 -11.664 0.619 -13.906 -99.200 -91.000 PHE 138 1.000 10.022 4.269 -29.018 -99.200 -91.000 PHE 141 1.000 -2.357 3.525 -22.867 -99.200 -91.000 HIS 147 0.900 -23.363 6.913 -32.175 -99.200 -91.000 TYR 158 0.840 0.699 3.031 -12.522 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4fA4 ASN 26 H 0.03 0.15 0.10 -0.55 8.53 8.25 2z4fA4 ASN 26 HA 0.02 -0.03 0.18 -0.75 4.76 4.17 2z4fA4 ASN 26 HB2 0.07 0.05 0.03 -0.04 2.88 2.99 2z4fA4 ASN 26 HB3 0.06 -0.17 0.01 -0.04 2.79 2.66 2z4fA4 ASN 26 HD21 0.06 -0.01 0.01 -0.04 7.03 7.04 2z4fA4 ASN 26 HD22 0.02 0.00 0.02 -0.04 7.74 7.74 2z4fA4 PRO 27 HA 0.02 0.11 0.40 -0.51 4.44 4.45 2z4fA4 PRO 27 HB2 0.01 0.02 -0.04 -0.04 2.28 2.23 2z4fA4 PRO 27 HB3 0.01 0.04 0.08 -0.04 2.02 2.11 2z4fA4 PRO 27 HG2 0.01 0.00 0.04 -0.04 2.03 2.04 2z4fA4 PRO 27 HG3 0.00 0.07 0.05 -0.04 2.03 2.10 2z4fA4 PRO 27 HD2 0.02 0.10 0.17 -0.04 3.68 3.93 2z4fA4 PRO 27 HD3 0.01 0.15 0.13 -0.04 3.65 3.90 2z4fA4 ALA 28 H 0.07 0.10 -0.24 -0.55 8.40 7.78 2z4fA4 ALA 28 HA 0.09 0.01 0.57 -0.75 4.34 4.25 2z4fA4 ALA 28 HB3 0.22 0.00 -0.01 -0.04 1.41 1.59 2z4fA4 ILE 29 H 0.05 -0.00 0.24 -0.55 8.25 7.99 2z4fA4 ILE 29 HA -0.08 0.26 0.92 -0.75 4.18 4.52 2z4fA4 ILE 29 HB -0.04 0.01 0.02 -0.04 1.89 1.85 2z4fA4 ILE 29 HG12 -0.00 0.09 0.01 -0.04 1.49 1.55 2z4fA4 ILE 29 HG13 0.01 -0.27 0.19 -0.04 1.21 1.09 2z4fA4 ILE 29 HG23 -0.01 0.02 -0.24 -0.04 0.93 0.67 2z4fA4 ILE 29 HD13 -0.01 0.00 -0.09 -0.04 0.88 0.74 2z4fA4 CYS 30 H 0.03 -0.03 0.17 -0.55 8.50 8.12 2z4fA4 CYS 30 HA -0.01 0.25 0.80 -0.75 4.58 4.87 2z4fA4 CYS 30 HB2 -0.01 0.04 -0.13 -0.04 2.97 2.83 2z4fA4 CYS 30 HB3 0.01 -0.01 0.08 -0.04 2.97 3.01 2z4fA4 ARG 31 H 0.16 -0.00 0.01 -0.55 8.46 8.07 2z4fA4 ARG 31 HA 0.12 0.12 0.91 -0.75 4.34 4.74 2z4fA4 ARG 31 HB2 0.07 0.02 0.06 -0.04 1.90 2.01 2z4fA4 ARG 31 HB3 0.06 0.03 -0.04 -0.04 1.80 1.81 2z4fA4 ARG 31 HG2 0.09 -0.15 0.06 -0.04 1.67 1.64 2z4fA4 ARG 31 HG3 0.20 0.06 -0.14 -0.04 1.67 1.75 2z4fA4 ARG 31 HD2 0.03 -0.02 -0.10 -0.04 3.22 3.08 2z4fA4 ARG 31 HD3 -0.02 0.03 -0.13 -0.04 3.22 3.05 2z4fA4 TYR 32 H 0.35 -0.07 -0.07 -0.55 8.29 7.95 2z4fA4 TYR 32 HA 0.13 0.01 0.33 -0.75 4.56 4.28 2z4fA4 TYR 32 HB2 0.02 0.01 0.02 -0.04 3.06 3.07 2z4fA4 TYR 32 HB3 0.03 0.09 -0.01 -0.04 2.98 3.05 2z4fA4 TYR 32 HD2 0.02 -0.13 -0.09 -0.04 7.15 6.91 2z4fA4 TYR 32 HE2 0.01 0.02 -0.07 -0.04 6.85 6.77 2z4fA4 PRO 33 HA -0.29 0.31 0.55 -0.51 4.44 4.50 2z4fA4 PRO 33 HB2 -0.25 -0.30 0.15 -0.04 2.28 1.85 2z4fA4 PRO 33 HB3 -0.73 0.15 0.20 -0.04 2.02 1.60 2z4fA4 PRO 33 HG2 -0.02 -0.06 -0.08 -0.04 2.03 1.83 2z4fA4 PRO 33 HG3 0.00 0.07 0.03 -0.04 2.03 2.09 2z4fA4 PRO 33 HD2 0.00 0.10 0.14 -0.04 3.68 3.88 2z4fA4 PRO 33 HD3 0.14 0.15 0.15 -0.04 3.65 4.05 2z4fA4 LEU 34 H -0.21 0.16 0.13 -0.55 8.37 7.90 2z4fA4 LEU 34 HA -0.13 0.16 0.32 -0.75 4.35 3.95 2z4fA4 LEU 34 HB2 -0.10 -0.23 0.16 -0.04 1.64 1.43 2z4fA4 LEU 34 HB3 -0.06 0.06 0.04 -0.04 1.64 1.64 2z4fA4 LEU 34 HG -0.16 -0.04 0.10 -0.04 1.64 1.50 2z4fA4 LEU 34 HD13 -0.07 0.03 -0.04 -0.04 0.93 0.81 2z4fA4 LEU 34 HD23 -0.04 0.03 -0.12 -0.04 0.89 0.72 2z4fA4 GLY 35 H -0.09 -0.10 -0.01 -0.55 8.43 7.68 2z4fA4 GLY 35 HA2 -0.01 0.15 0.22 -0.51 4.01 3.86 2z4fA4 GLY 35 HA3 -0.03 0.25 0.55 -0.51 4.01 4.27 2z4fA4 MET 36 H -0.07 0.09 0.16 -0.55 8.47 8.11 2z4fA4 MET 36 HA -0.04 0.17 0.52 -0.75 4.52 4.41 2z4fA4 MET 36 HB2 -0.08 -0.04 0.18 -0.04 2.15 2.18 2z4fA4 MET 36 HB3 -0.08 0.02 0.09 -0.04 2.03 2.01 2z4fA4 MET 36 HG2 -0.04 0.06 0.11 -0.04 2.63 2.72 2z4fA4 MET 36 HG3 -0.06 0.06 0.05 -0.04 2.56 2.57 2z4fA4 MET 36 HE3 -0.02 -0.06 -0.07 -0.04 2.10 1.91 2z4fA4 SER 37 H -0.08 -0.05 -0.05 -0.55 8.46 7.74 2z4fA4 SER 37 HA -0.03 0.12 0.34 -0.75 4.49 4.17 2z4fA4 SER 37 HB2 -0.04 -0.00 0.09 -0.04 3.95 3.96 2z4fA4 SER 37 HB3 -0.06 -0.12 0.04 -0.04 3.93 3.75 2z4fA4 GLY 38 H -0.02 -0.05 -0.70 -0.55 8.43 7.12 2z4fA4 GLY 38 HA2 0.01 0.19 0.72 -0.51 4.01 4.41 2z4fA4 GLY 38 HA3 0.02 -0.03 0.22 -0.51 4.01 3.71 2z4fA4 GLY 39 H -0.01 0.13 0.06 -0.55 8.43 8.06 2z4fA4 GLY 39 HA2 -0.01 0.07 0.34 -0.51 4.01 3.90 2z4fA4 GLY 39 HA3 -0.00 0.17 0.82 -0.51 4.01 4.49 2z4fA4 GLN 40 H -0.01 0.42 0.17 -0.55 8.47 8.50 2z4fA4 GLN 40 HA -0.02 0.21 0.75 -0.75 4.36 4.54 2z4fA4 GLN 40 HB2 -0.01 -0.05 0.12 -0.04 2.15 2.17 2z4fA4 GLN 40 HB3 -0.02 -0.00 -0.00 -0.04 2.02 1.95 2z4fA4 GLN 40 HG2 0.01 -0.01 -0.02 -0.04 2.40 2.33 2z4fA4 GLN 40 HG3 -0.00 0.01 -0.01 -0.04 2.39 2.35 2z4fA4 GLN 40 HE21 0.02 -0.05 -0.09 -0.04 6.97 6.80 2z4fA4 GLN 40 HE22 0.02 0.19 -0.33 -0.04 7.69 7.52 2z4fA4 ILE 41 H -0.03 -0.04 -0.30 -0.55 8.25 7.34 2z4fA4 ILE 41 HA -0.06 0.18 0.62 -0.75 4.18 4.16 2z4fA4 ILE 41 HB -0.04 -0.27 -0.10 -0.04 1.89 1.43 2z4fA4 ILE 41 HG12 -0.04 0.08 -0.01 -0.04 1.49 1.49 2z4fA4 ILE 41 HG13 -0.04 0.05 -0.20 -0.04 1.21 0.98 2z4fA4 ILE 41 HG23 -0.04 0.02 -0.15 -0.04 0.93 0.71 2z4fA4 ILE 41 HD13 -0.03 -0.06 -0.09 -0.04 0.88 0.65 2z4fA4 PRO 42 HA -0.02 0.17 0.35 -0.51 4.44 4.43 2z4fA4 PRO 42 HB2 -0.02 -0.30 0.15 -0.04 2.28 2.08 2z4fA4 PRO 42 HB3 -0.03 0.13 0.11 -0.04 2.02 2.19 2z4fA4 PRO 42 HG2 -0.03 -0.05 -0.08 -0.04 2.03 1.84 2z4fA4 PRO 42 HG3 -0.06 0.11 0.02 -0.04 2.03 2.06 2z4fA4 PRO 42 HD2 -0.06 0.05 0.16 -0.04 3.68 3.78 2z4fA4 PRO 42 HD3 -0.10 0.26 0.19 -0.04 3.65 3.96 2z4fA4 ASP 43 H -0.00 0.13 0.18 -0.55 8.40 8.16 2z4fA4 ASP 43 HA -0.04 0.27 0.93 -0.75 4.63 5.03 2z4fA4 ASP 43 HB2 0.01 -0.01 0.11 -0.04 2.71 2.78 2z4fA4 ASP 43 HB3 0.04 0.11 0.02 -0.04 2.70 2.82 2z4fA4 GLU 44 H -0.01 0.02 0.06 -0.55 8.60 8.13 2z4fA4 GLU 44 HA -0.01 0.23 0.66 -0.75 4.29 4.40 2z4fA4 GLU 44 HB2 0.01 0.06 0.15 -0.04 2.09 2.27 2z4fA4 GLU 44 HB3 0.01 -0.01 0.08 -0.04 1.99 2.02 2z4fA4 GLU 44 HG2 0.00 -0.11 -0.04 -0.04 2.34 2.16 2z4fA4 GLU 44 HG3 0.02 0.07 -0.12 -0.04 2.34 2.27 2z4fA4 ASP 45 H -0.02 0.01 -0.67 -0.55 8.40 7.17 2z4fA4 ASP 45 HA 0.04 0.21 0.74 -0.75 4.63 4.87 2z4fA4 ASP 45 HB2 -0.01 -0.05 -0.12 -0.04 2.71 2.49 2z4fA4 ASP 45 HB3 0.02 0.25 -0.03 -0.04 2.70 2.89 2z4fA4 ILE 46 H -0.06 0.09 -0.19 -0.55 8.25 7.54 2z4fA4 ILE 46 HA -0.07 0.12 0.98 -0.75 4.18 4.46 2z4fA4 ILE 46 HB -0.16 -0.06 0.07 -0.04 1.89 1.70 2z4fA4 ILE 46 HG12 -0.12 0.02 -0.05 -0.04 1.49 1.30 2z4fA4 ILE 46 HG13 -0.07 0.00 -0.28 -0.04 1.21 0.82 2z4fA4 ILE 46 HG23 -0.20 0.02 -0.10 -0.04 0.93 0.60 2z4fA4 ILE 46 HD13 -0.08 -0.04 0.05 -0.04 0.88 0.77 2z4fA4 THR 47 H -0.09 0.60 0.22 -0.55 8.28 8.45 2z4fA4 THR 47 HA -0.09 0.15 0.97 -0.75 4.39 4.67 2z4fA4 THR 47 HB -0.03 -0.05 -0.10 -0.04 4.32 4.10 2z4fA4 THR 47 HG23 -0.03 0.02 -0.06 -0.04 1.22 1.10 2z4fA4 ALA 48 H -0.08 0.23 0.17 -0.55 8.40 8.18 2z4fA4 ALA 48 HA -0.18 0.17 1.11 -0.75 4.34 4.69 2z4fA4 ALA 48 HB3 0.09 -0.01 0.10 -0.04 1.41 1.55 2z4fA4 SER 49 H -0.04 0.38 0.31 -0.55 8.46 8.56 2z4fA4 SER 49 HA -0.17 0.16 0.83 -0.75 4.49 4.56 2z4fA4 SER 49 HB2 -0.71 -0.09 -0.09 -0.04 3.95 3.03 2z4fA4 SER 49 HB3 -1.24 -0.17 0.23 -0.04 3.93 2.72 2z4fA4 SER 50 H 0.28 0.03 -0.57 -0.55 8.46 7.65 2z4fA4 SER 50 HA 0.01 0.06 0.45 -0.75 4.49 4.25 2z4fA4 SER 50 HB2 -0.27 0.00 0.19 -0.04 3.95 3.83 2z4fA4 SER 50 HB3 -0.01 0.05 0.31 -0.04 3.93 4.24 2z4fA4 GLN 51 H 0.06 0.27 0.15 -0.55 8.47 8.40 2z4fA4 GLN 51 HA -0.14 0.31 0.65 -0.75 4.36 4.42 2z4fA4 GLN 51 HB2 0.17 0.07 -0.04 -0.04 2.15 2.31 2z4fA4 GLN 51 HB3 0.37 -0.11 -0.21 -0.04 2.02 2.03 2z4fA4 GLN 51 HG2 0.08 -0.00 -0.12 -0.04 2.40 2.32 2z4fA4 GLN 51 HG3 0.07 0.04 -0.47 -0.04 2.39 1.99 2z4fA4 GLN 51 HE21 0.11 0.12 -0.32 -0.04 6.97 6.83 2z4fA4 GLN 51 HE22 0.19 -0.08 -0.07 -0.04 7.69 7.68 2z4fA4 TRP 52 H 0.17 0.17 0.15 -0.55 7.97 7.91 2z4fA4 TRP 52 HA -0.03 0.20 0.92 -0.75 4.62 4.95 2z4fA4 TRP 52 HB2 -0.06 0.07 -0.12 -0.04 3.23 3.08 2z4fA4 TRP 52 HB3 -0.05 -0.01 0.14 -0.04 3.23 3.27 2z4fA4 TRP 52 HD1 -0.01 -0.07 -0.05 -0.04 7.22 7.05 2z4fA4 TRP 52 HE1 -0.01 -0.01 -0.05 -0.04 10.20 10.10 2z4fA4 TRP 52 HE3 -0.03 0.00 0.08 -0.04 7.59 7.60 2z4fA4 TRP 52 HZ2 -0.01 -0.01 -0.01 -0.04 7.44 7.37 2z4fA4 TRP 52 HZ3 -0.02 0.01 0.03 -0.04 7.13 7.11 2z4fA4 TRP 52 HH2 -0.01 -0.00 0.01 -0.04 7.19 7.15 2z4fA4 SER 53 H 0.12 0.02 0.16 -0.55 8.46 8.22 2z4fA4 SER 53 HA -0.34 0.34 0.84 -0.75 4.49 4.57 2z4fA4 SER 53 HB2 -0.46 0.12 -0.08 -0.04 3.95 3.50 2z4fA4 SER 53 HB3 -0.00 -0.17 0.09 -0.04 3.93 3.80 2z4fA4 GLU 54 H -0.09 0.26 0.14 -0.55 8.60 8.37 2z4fA4 GLU 54 HA 0.27 0.14 0.59 -0.75 4.29 4.53 2z4fA4 GLU 54 HB2 -0.19 0.04 0.09 -0.04 2.09 1.98 2z4fA4 GLU 54 HB3 -0.67 0.06 0.16 -0.04 1.99 1.50 2z4fA4 GLU 54 HG2 0.01 0.03 0.01 -0.04 2.34 2.34 2z4fA4 GLU 54 HG3 -0.06 -0.05 -0.02 -0.04 2.34 2.17 2z4fA4 SER 55 H 0.06 -0.05 -0.43 -0.55 8.46 7.49 2z4fA4 SER 55 HA 0.07 0.32 0.85 -0.75 4.49 4.97 2z4fA4 SER 55 HB2 0.08 -0.03 -0.02 -0.04 3.95 3.95 2z4fA4 SER 55 HB3 0.06 -0.07 -0.06 -0.04 3.93 3.82 2z4fA4 THR 56 H 0.15 0.01 -0.20 -0.55 8.28 7.69 2z4fA4 THR 56 HA 0.15 0.28 0.90 -0.75 4.39 4.96 2z4fA4 THR 56 HB 0.04 0.04 0.41 -0.04 4.32 4.77 2z4fA4 THR 56 HG23 0.10 0.03 -0.02 -0.04 1.22 1.28 2z4fA4 ALA 57 H 0.27 0.10 -0.50 -0.55 8.40 7.72 2z4fA4 ALA 57 HA 0.46 0.19 0.68 -0.75 4.34 4.92 2z4fA4 ALA 57 HB3 0.10 -0.01 0.02 -0.04 1.41 1.47 2z4fA4 ALA 58 H -0.06 0.11 0.07 -0.55 8.40 7.98 2z4fA4 ALA 58 HA -0.20 0.16 0.48 -0.75 4.34 4.03 2z4fA4 ALA 58 HB3 -0.49 0.02 -0.01 -0.04 1.41 0.89 2z4fA4 LYS 59 H -0.31 0.05 -0.01 -0.55 8.42 7.60 2z4fA4 LYS 59 HA -0.17 0.13 0.47 -0.75 4.32 4.00 2z4fA4 LYS 59 HB2 -0.25 0.01 0.15 -0.04 1.87 1.74 2z4fA4 LYS 59 HB3 -0.25 0.12 0.20 -0.04 1.79 1.82 2z4fA4 LYS 59 HG2 -1.15 -0.28 0.04 -0.04 1.46 0.03 2z4fA4 LYS 59 HG3 -1.16 0.04 -0.01 -0.04 1.46 0.30 2z4fA4 LYS 59 HD2 -0.31 0.08 0.11 -0.04 1.69 1.53 2z4fA4 LYS 59 HD3 -0.28 0.17 0.07 -0.04 1.68 1.60 2z4fA4 LYS 59 HE2 -0.26 -0.26 0.08 -0.04 2.99 2.51 2z4fA4 LYS 59 HE3 -0.53 0.02 0.04 -0.04 2.99 2.48 2z4fA4 TYR 60 H -0.30 -0.10 -0.56 -0.55 8.29 6.78 2z4fA4 TYR 60 HA 0.00 0.21 0.58 -0.75 4.56 4.60 2z4fA4 TYR 60 HB2 0.04 -0.19 -0.13 -0.04 3.06 2.74 2z4fA4 TYR 60 HB3 0.02 0.08 0.17 -0.04 2.98 3.22 2z4fA4 TYR 60 HD2 0.01 -0.02 -0.08 -0.04 7.15 7.02 2z4fA4 TYR 60 HE2 -0.01 -0.00 -0.02 -0.04 6.85 6.78 2z4fA4 GLY 61 H 0.01 0.32 -0.90 -0.55 8.43 7.32 2z4fA4 GLY 61 HA2 0.08 0.04 0.82 -0.51 4.01 4.44 2z4fA4 GLY 61 HA3 0.06 0.06 0.12 -0.51 4.01 3.74 2z4fA4 ARG 62 H 0.04 0.12 -0.06 -0.55 8.46 8.01 2z4fA4 ARG 62 HA 0.00 0.17 0.86 -0.75 4.34 4.62 2z4fA4 ARG 62 HB2 0.02 -0.13 -0.08 -0.04 1.90 1.67 2z4fA4 ARG 62 HB3 0.01 0.13 -0.13 -0.04 1.80 1.77 2z4fA4 ARG 62 HG2 0.01 0.11 -0.18 -0.04 1.67 1.57 2z4fA4 ARG 62 HG3 0.03 -0.07 -0.46 -0.04 1.67 1.13 2z4fA4 ARG 62 HD2 0.02 -0.03 -0.13 -0.04 3.22 3.03 2z4fA4 ARG 62 HD3 0.01 0.08 -0.11 -0.04 3.22 3.15 2z4fA4 LEU 63 H -0.01 0.13 0.00 -0.55 8.37 7.95 2z4fA4 LEU 63 HA 0.02 0.03 0.37 -0.75 4.35 4.03 2z4fA4 LEU 63 HB2 -0.01 0.01 0.05 -0.04 1.64 1.64 2z4fA4 LEU 63 HB3 0.02 0.01 0.03 -0.04 1.64 1.65 2z4fA4 LEU 63 HG 0.07 -0.04 -0.09 -0.04 1.64 1.53 2z4fA4 LEU 63 HD13 0.06 0.00 -0.22 -0.04 0.93 0.73 2z4fA4 LEU 63 HD23 0.04 -0.01 0.00 -0.04 0.89 0.88 2z4fA4 ASP 64 H 0.04 0.12 0.22 -0.55 8.40 8.24 2z4fA4 ASP 64 HA 0.04 0.01 0.37 -0.75 4.63 4.29 2z4fA4 ASP 64 HB2 0.03 -0.12 -0.14 -0.04 2.71 2.44 2z4fA4 ASP 64 HB3 0.02 0.24 0.13 -0.04 2.70 3.05 2z4fA4 SER 65 H 0.03 0.26 -0.07 -0.55 8.46 8.13 2z4fA4 SER 65 HA 0.02 0.09 0.54 -0.75 4.49 4.38 2z4fA4 SER 65 HB2 0.02 0.05 -0.29 -0.04 3.95 3.69 2z4fA4 SER 65 HB3 0.02 -0.17 0.03 -0.04 3.93 3.76 2z4fA4 GLU 66 H 0.02 0.23 0.04 -0.55 8.60 8.33 2z4fA4 GLU 66 HA 0.03 -0.02 0.66 -0.75 4.29 4.20 2z4fA4 GLU 66 HB2 0.02 0.01 -0.21 -0.04 2.09 1.87 2z4fA4 GLU 66 HB3 0.02 0.13 -0.15 -0.04 1.99 1.96 2z4fA4 GLU 66 HG2 0.01 -0.06 0.02 -0.04 2.34 2.27 2z4fA4 GLU 66 HG3 0.01 0.02 -0.01 -0.04 2.34 2.32 2z4fA4 GLU 67 H 0.04 0.00 0.12 -0.55 8.60 8.21 2z4fA4 GLU 67 HA 0.02 0.25 0.92 -0.75 4.29 4.73 2z4fA4 GLU 67 HB2 0.02 0.03 0.06 -0.04 2.09 2.16 2z4fA4 GLU 67 HB3 0.03 -0.00 -0.08 -0.04 1.99 1.89 2z4fA4 GLU 67 HG2 0.06 -0.14 0.01 -0.04 2.34 2.23 2z4fA4 GLU 67 HG3 0.06 0.04 -0.09 -0.04 2.34 2.30 2z4fA4 GLY 68 H 0.05 -0.18 0.14 -0.55 8.43 7.89 2z4fA4 GLY 68 HA2 0.03 0.24 1.00 -0.51 4.01 4.77 2z4fA4 GLY 68 HA3 0.05 0.07 0.46 -0.51 4.01 4.09 2z4fA4 ASP 69 H 0.07 0.07 0.25 -0.55 8.40 8.23 2z4fA4 ASP 69 HA 0.04 0.26 0.94 -0.75 4.63 5.11 2z4fA4 ASP 69 HB2 0.08 -0.05 -0.15 -0.04 2.71 2.55 2z4fA4 ASP 69 HB3 0.06 -0.02 0.09 -0.04 2.70 2.79 2z4fA4 GLY 70 H 0.07 0.04 0.22 -0.55 8.43 8.22 2z4fA4 GLY 70 HA2 0.04 0.06 0.43 -0.51 4.01 4.03 2z4fA4 GLY 70 HA3 0.04 0.22 0.71 -0.51 4.01 4.47 2z4fA4 ALA 71 H 0.07 0.16 0.12 -0.55 8.40 8.21 2z4fA4 ALA 71 HA 0.11 0.10 0.45 -0.75 4.34 4.25 2z4fA4 ALA 71 HB3 0.09 0.03 -0.30 -0.04 1.41 1.18 2z4fA4 TRP 72 H 0.26 0.10 -0.20 -0.55 7.97 7.58 2z4fA4 TRP 72 HA 0.03 0.17 0.54 -0.75 4.62 4.60 2z4fA4 TRP 72 HB2 -0.02 -0.04 -0.12 -0.04 3.23 3.01 2z4fA4 TRP 72 HB3 -0.02 0.18 0.11 -0.04 3.23 3.45 2z4fA4 TRP 72 HD1 -0.00 -0.06 -0.19 -0.04 7.22 6.92 2z4fA4 TRP 72 HE1 -0.03 -0.22 -0.13 -0.04 10.20 9.78 2z4fA4 TRP 72 HE3 -0.02 0.28 0.13 -0.04 7.59 7.93 2z4fA4 TRP 72 HZ2 -0.05 -0.20 -0.06 -0.04 7.44 7.09 2z4fA4 TRP 72 HZ3 0.02 -0.02 -0.07 -0.04 7.13 7.02 2z4fA4 TRP 72 HH2 0.01 -0.05 -0.28 -0.04 7.19 6.83 2z4fA4 CYS 73 H -0.30 0.32 0.30 -0.55 8.50 8.27 2z4fA4 CYS 73 HA -0.57 0.23 0.85 -0.75 4.58 4.33 2z4fA4 CYS 73 HB2 -0.10 -0.11 -0.25 -0.04 2.97 2.46 2z4fA4 CYS 73 HB3 -0.12 -0.06 0.04 -0.04 2.97 2.79 2z4fA4 PRO 74 HA -0.21 -0.08 0.01 -0.51 4.44 3.66 2z4fA4 PRO 74 HB2 -0.13 -0.20 0.12 -0.04 2.28 2.02 2z4fA4 PRO 74 HB3 -0.27 -0.02 -0.05 -0.04 2.02 1.63 2z4fA4 PRO 74 HG2 -0.21 0.06 -0.01 -0.04 2.03 1.84 2z4fA4 PRO 74 HG3 -0.29 0.03 0.09 -0.04 2.03 1.82 2z4fA4 PRO 74 HD2 -0.38 0.30 0.31 -0.04 3.68 3.87 2z4fA4 PRO 74 HD3 -0.98 0.16 0.19 -0.04 3.65 2.97 2z4fA4 GLU 75 H -0.01 0.11 0.03 -0.55 8.60 8.19 2z4fA4 GLU 75 HA -0.13 0.21 0.81 -0.75 4.29 4.43 2z4fA4 GLU 75 HB2 -0.01 0.00 0.10 -0.04 2.09 2.14 2z4fA4 GLU 75 HB3 0.42 -0.04 -0.01 -0.04 1.99 2.32 2z4fA4 GLU 75 HG2 0.13 -0.02 0.06 -0.04 2.34 2.47 2z4fA4 GLU 75 HG3 0.09 0.02 -0.14 -0.04 2.34 2.27 2z4fA4 ILE 76 H -0.06 -0.00 0.05 -0.55 8.25 7.69 2z4fA4 ILE 76 HA -0.06 0.22 0.88 -0.75 4.18 4.47 2z4fA4 ILE 76 HB -0.03 0.10 0.07 -0.04 1.89 1.99 2z4fA4 ILE 76 HG12 -0.03 0.00 -0.06 -0.04 1.49 1.36 2z4fA4 ILE 76 HG13 -0.01 0.05 -0.03 -0.04 1.21 1.17 2z4fA4 ILE 76 HG23 -0.00 -0.03 -0.20 -0.04 0.93 0.66 2z4fA4 ILE 76 HD13 0.00 -0.05 0.02 -0.04 0.88 0.81 2z4fA4 PRO 77 HA -0.06 0.02 0.31 -0.51 4.44 4.21 2z4fA4 PRO 77 HB2 -0.04 0.05 -0.19 -0.04 2.28 2.06 2z4fA4 PRO 77 HB3 -0.05 -0.05 -0.16 -0.04 2.02 1.72 2z4fA4 PRO 77 HG2 -0.04 0.03 -0.00 -0.04 2.03 1.97 2z4fA4 PRO 77 HG3 -0.04 0.04 -0.01 -0.04 2.03 1.98 2z4fA4 PRO 77 HD2 -0.04 0.09 0.20 -0.04 3.68 3.88 2z4fA4 PRO 77 HD3 -0.06 0.16 0.12 -0.04 3.65 3.84 2z4fA4 VAL 78 H -0.04 0.46 0.30 -0.55 8.24 8.41 2z4fA4 VAL 78 HA -0.01 0.17 0.89 -0.75 4.13 4.42 2z4fA4 VAL 78 HB 0.03 0.07 0.02 -0.04 2.12 2.19 2z4fA4 VAL 78 HG13 0.00 0.01 -0.03 -0.04 0.97 0.92 2z4fA4 VAL 78 HG23 -0.01 0.01 0.06 -0.04 0.95 0.96 2z4fA4 GLU 79 H 0.01 0.29 0.15 -0.55 8.60 8.50 2z4fA4 GLU 79 HA -0.02 0.32 0.71 -0.75 4.29 4.55 2z4fA4 GLU 79 HB2 -0.01 -0.11 -0.00 -0.04 2.09 1.92 2z4fA4 GLU 79 HB3 -0.04 -0.02 0.01 -0.04 1.99 1.89 2z4fA4 GLU 79 HG2 -0.06 0.10 -0.28 -0.04 2.34 2.06 2z4fA4 GLU 79 HG3 -0.03 0.08 -0.35 -0.04 2.34 1.99 2z4fA4 PRO 80 HA 0.03 0.12 0.39 -0.51 4.44 4.47 2z4fA4 PRO 80 HB2 0.03 0.02 0.02 -0.04 2.28 2.31 2z4fA4 PRO 80 HB3 0.04 0.24 0.15 -0.04 2.02 2.41 2z4fA4 PRO 80 HG2 0.02 -0.01 -0.08 -0.04 2.03 1.93 2z4fA4 PRO 80 HG3 0.06 0.07 -0.16 -0.04 2.03 1.96 2z4fA4 PRO 80 HD2 -0.03 0.01 0.02 -0.04 3.68 3.63 2z4fA4 PRO 80 HD3 0.01 0.28 -0.06 -0.04 3.65 3.83 2z4fA4 ASP 81 H 0.00 -0.07 -0.62 -0.55 8.40 7.17 2z4fA4 ASP 81 HA 0.02 0.23 0.81 -0.75 4.63 4.94 2z4fA4 ASP 81 HB2 0.00 0.01 -0.02 -0.04 2.71 2.65 2z4fA4 ASP 81 HB3 -0.00 -0.11 0.08 -0.04 2.70 2.62 2z4fA4 ASP 82 H 0.00 0.02 -0.05 -0.55 8.40 7.83 2z4fA4 ASP 82 HA 0.02 0.17 0.59 -0.75 4.63 4.66 2z4fA4 ASP 82 HB2 0.00 -0.03 0.18 -0.04 2.71 2.82 2z4fA4 ASP 82 HB3 0.02 0.02 0.16 -0.04 2.70 2.85 2z4fA4 LEU 83 H 0.04 0.48 -0.15 -0.55 8.37 8.20 2z4fA4 LEU 83 HA 0.07 0.08 0.74 -0.75 4.35 4.48 2z4fA4 LEU 83 HB2 0.05 0.04 0.12 -0.04 1.64 1.81 2z4fA4 LEU 83 HB3 0.08 0.00 0.15 -0.04 1.64 1.84 2z4fA4 LEU 83 HG 0.05 0.11 -0.09 -0.04 1.64 1.66 2z4fA4 LEU 83 HD13 0.05 -0.00 -0.00 -0.04 0.93 0.93 2z4fA4 LEU 83 HD23 0.08 0.04 0.05 -0.04 0.89 1.02 2z4fA4 LYS 84 H 0.07 0.35 0.10 -0.55 8.42 8.38 2z4fA4 LYS 84 HA 0.15 0.20 0.84 -0.75 4.32 4.75 2z4fA4 LYS 84 HB2 0.06 -0.01 0.15 -0.04 1.87 2.02 2z4fA4 LYS 84 HB3 0.06 -0.03 -0.07 -0.04 1.79 1.70 2z4fA4 LYS 84 HG2 0.03 0.05 0.00 -0.04 1.46 1.50 2z4fA4 LYS 84 HG3 0.03 0.05 -0.17 -0.04 1.46 1.33 2z4fA4 LYS 84 HD2 0.01 -0.01 -0.01 -0.04 1.69 1.64 2z4fA4 LYS 84 HD3 0.02 -0.01 0.00 -0.04 1.68 1.65 2z4fA4 LYS 84 HE2 0.03 0.00 -0.00 -0.04 2.99 2.98 2z4fA4 LYS 84 HE3 0.02 -0.01 -0.01 -0.04 2.99 2.95 2z4fA4 GLU 85 H 0.14 0.06 0.03 -0.55 8.60 8.27 2z4fA4 GLU 85 HA -0.15 0.36 1.10 -0.75 4.29 4.84 2z4fA4 GLU 85 HB2 0.05 -0.00 0.10 -0.04 2.09 2.19 2z4fA4 GLU 85 HB3 -0.01 0.02 0.17 -0.04 1.99 2.12 2z4fA4 GLU 85 HG2 0.08 -0.03 0.18 -0.04 2.34 2.52 2z4fA4 GLU 85 HG3 0.02 0.04 0.03 -0.04 2.34 2.38 2z4fA4 PHE 86 H -0.19 0.51 0.19 -0.55 8.34 8.29 2z4fA4 PHE 86 HA 0.24 0.07 0.45 -0.75 4.62 4.63 2z4fA4 PHE 86 HB2 0.06 0.10 0.23 -0.04 3.15 3.50 2z4fA4 PHE 86 HB3 0.07 0.20 0.19 -0.04 3.06 3.48 2z4fA4 PHE 86 HD2 -0.01 0.06 -0.56 -0.04 7.28 6.73 2z4fA4 PHE 86 HE2 -0.06 0.00 -0.19 -0.04 7.38 7.09 2z4fA4 PHE 86 HZ -0.08 -0.01 -0.10 -0.04 7.32 7.09 2z4fA4 LEU 87 H 0.32 0.88 0.40 -0.55 8.37 9.43 2z4fA4 LEU 87 HA -0.21 -0.08 1.13 -0.75 4.35 4.43 2z4fA4 LEU 87 HB2 -0.83 0.01 -0.04 -0.04 1.64 0.74 2z4fA4 LEU 87 HB3 -0.24 -0.01 0.13 -0.04 1.64 1.48 2z4fA4 LEU 87 HG -1.12 -0.04 0.02 -0.04 1.64 0.46 2z4fA4 LEU 87 HD13 -0.38 0.07 -0.19 -0.04 0.93 0.39 2z4fA4 LEU 87 HD23 -1.43 0.02 0.16 -0.04 0.89 -0.40 2z4fA4 GLN 88 H -0.10 0.50 0.35 -0.55 8.47 8.68 2z4fA4 GLN 88 HA 0.06 0.14 1.06 -0.75 4.36 4.87 2z4fA4 GLN 88 HB2 0.03 -0.06 0.04 -0.04 2.15 2.11 2z4fA4 GLN 88 HB3 0.01 0.01 -0.05 -0.04 2.02 1.95 2z4fA4 GLN 88 HG2 0.01 0.06 -0.05 -0.04 2.40 2.37 2z4fA4 GLN 88 HG3 0.26 -0.02 -0.23 -0.04 2.39 2.36 2z4fA4 GLN 88 HE21 -0.11 0.03 -0.11 -0.04 6.97 6.73 2z4fA4 GLN 88 HE22 0.00 0.01 -0.09 -0.04 7.69 7.57 2z4fA4 ILE 89 H 0.06 0.64 0.30 -0.55 8.25 8.71 2z4fA4 ILE 89 HA -0.04 0.04 1.00 -0.75 4.18 4.43 2z4fA4 ILE 89 HB 0.06 0.01 0.02 -0.04 1.89 1.95 2z4fA4 ILE 89 HG12 -0.23 -0.02 -0.13 -0.04 1.49 1.06 2z4fA4 ILE 89 HG13 -0.17 0.14 -0.68 -0.04 1.21 0.46 2z4fA4 ILE 89 HG23 -0.05 -0.02 -0.15 -0.04 0.93 0.67 2z4fA4 ILE 89 HD13 -0.19 0.00 -0.30 -0.04 0.88 0.35 2z4fA4 ASP 90 H 0.05 0.49 0.32 -0.55 8.40 8.71 2z4fA4 ASP 90 HA 0.33 0.03 0.97 -0.75 4.63 5.21 2z4fA4 ASP 90 HB2 0.16 0.04 0.17 -0.04 2.71 3.03 2z4fA4 ASP 90 HB3 0.48 0.01 0.10 -0.04 2.70 3.25 2z4fA4 LEU 91 H 0.03 0.50 0.39 -0.55 8.37 8.73 2z4fA4 LEU 91 HA 0.08 0.07 0.86 -0.75 4.35 4.60 2z4fA4 LEU 91 HB2 -0.08 0.10 0.10 -0.04 1.64 1.72 2z4fA4 LEU 91 HB3 0.23 -0.13 0.14 -0.04 1.64 1.84 2z4fA4 LEU 91 HG 0.05 0.05 -0.11 -0.04 1.64 1.58 2z4fA4 LEU 91 HD13 0.05 -0.03 -0.18 -0.04 0.93 0.73 2z4fA4 LEU 91 HD23 0.05 -0.03 -0.23 -0.04 0.89 0.65 2z4fA4 HIS 92 H 0.22 0.09 0.15 -0.55 8.41 8.32 2z4fA4 HIS 92 HA -0.01 0.09 0.46 -0.75 4.63 4.41 2z4fA4 HIS 92 HB2 0.07 -0.01 0.14 -0.04 3.26 3.42 2z4fA4 HIS 92 HB3 0.12 -0.04 0.13 -0.04 3.20 3.37 2z4fA4 HIS 92 HD2 0.01 0.02 0.06 -0.04 6.97 7.01 2z4fA4 HIS 92 HE1 0.01 -0.00 -0.01 -0.04 7.75 7.71 2z4fA4 THR 93 H -0.20 0.11 0.05 -0.55 8.28 7.69 2z4fA4 THR 93 HA -0.34 0.20 0.71 -0.75 4.39 4.21 2z4fA4 THR 93 HB -0.36 0.04 -0.16 -0.04 4.32 3.81 2z4fA4 THR 93 HG23 -0.28 0.03 -0.17 -0.04 1.22 0.76 2z4fA4 LEU 94 H -0.32 0.11 0.08 -0.55 8.37 7.69 2z4fA4 LEU 94 HA -0.35 -0.00 0.15 -0.75 4.35 3.39 2z4fA4 LEU 94 HB2 -0.22 -0.03 0.15 -0.04 1.64 1.50 2z4fA4 LEU 94 HB3 -0.30 0.05 -0.06 -0.04 1.64 1.28 2z4fA4 LEU 94 HG -0.18 -0.01 0.03 -0.04 1.64 1.43 2z4fA4 LEU 94 HD13 -0.08 0.01 -0.00 -0.04 0.93 0.81 2z4fA4 LEU 94 HD23 -0.17 0.00 -0.12 -0.04 0.89 0.56 2z4fA4 HIS 95 H -0.30 0.60 0.39 -0.55 8.41 8.55 2z4fA4 HIS 95 HA -0.31 0.13 0.93 -0.75 4.63 4.63 2z4fA4 HIS 95 HB2 -0.09 -0.00 0.10 -0.04 3.26 3.22 2z4fA4 HIS 95 HB3 -0.03 0.17 0.18 -0.04 3.20 3.47 2z4fA4 HIS 95 HD2 -0.01 0.03 0.00 -0.04 6.97 6.94 2z4fA4 HIS 95 HE1 0.04 -0.18 0.10 -0.04 7.75 7.67 2z4fA4 PHE 96 H 0.21 0.66 0.30 -0.55 8.34 8.96 2z4fA4 PHE 96 HA 0.05 0.22 1.09 -0.75 4.62 5.22 2z4fA4 PHE 96 HB2 0.04 -0.06 0.21 -0.04 3.15 3.30 2z4fA4 PHE 96 HB3 0.03 -0.02 -0.02 -0.04 3.06 3.01 2z4fA4 PHE 96 HD2 0.05 0.02 -0.03 -0.04 7.28 7.27 2z4fA4 PHE 96 HE2 0.03 0.01 -0.08 -0.04 7.38 7.31 2z4fA4 PHE 96 HZ 0.02 -0.00 -0.09 -0.04 7.32 7.21 2z4fA4 ILE 97 H 0.09 0.80 0.28 -0.55 8.25 8.87 2z4fA4 ILE 97 HA 0.08 0.23 0.96 -0.75 4.18 4.70 2z4fA4 ILE 97 HB 0.01 -0.02 0.29 -0.04 1.89 2.12 2z4fA4 ILE 97 HG12 0.05 -0.05 -0.03 -0.04 1.49 1.42 2z4fA4 ILE 97 HG13 0.05 0.01 -0.22 -0.04 1.21 1.01 2z4fA4 ILE 97 HG23 0.03 0.00 0.07 -0.04 0.93 0.99 2z4fA4 ILE 97 HD13 0.04 -0.01 -0.12 -0.04 0.88 0.75 2z4fA4 THR 98 H 0.09 0.23 0.48 -0.55 8.28 8.53 2z4fA4 THR 98 HA 0.05 0.13 0.84 -0.75 4.39 4.65 2z4fA4 THR 98 HB 0.04 0.04 0.14 -0.04 4.32 4.50 2z4fA4 THR 98 HG23 0.06 -0.01 -0.03 -0.04 1.22 1.20 2z4fA4 LEU 99 H 0.08 0.53 0.16 -0.55 8.37 8.59 2z4fA4 LEU 99 HA 0.00 0.11 0.93 -0.75 4.35 4.63 2z4fA4 LEU 99 HB2 0.00 0.04 -0.14 -0.04 1.64 1.50 2z4fA4 LEU 99 HB3 0.09 -0.04 -0.16 -0.04 1.64 1.49 2z4fA4 LEU 99 HG 0.01 0.00 -0.42 -0.04 1.64 1.19 2z4fA4 LEU 99 HD13 -0.07 0.03 -0.26 -0.04 0.93 0.59 2z4fA4 LEU 99 HD23 -0.23 -0.00 -0.16 -0.04 0.89 0.46 2z4fA4 VAL 100 H 0.03 0.65 0.31 -0.55 8.24 8.68 2z4fA4 VAL 100 HA 0.22 0.06 1.00 -0.75 4.13 4.65 2z4fA4 VAL 100 HB 0.07 -0.04 -0.09 -0.04 2.12 2.03 2z4fA4 VAL 100 HG13 0.08 0.01 0.02 -0.04 0.97 1.04 2z4fA4 VAL 100 HG23 0.33 0.03 0.10 -0.04 0.95 1.37 2z4fA4 GLY 101 H 0.23 0.63 0.21 -0.55 8.43 8.95 2z4fA4 GLY 101 HA2 0.10 0.31 1.12 -0.51 4.01 5.03 2z4fA4 GLY 101 HA3 0.28 -0.08 0.28 -0.51 4.01 3.98 2z4fA4 THR 102 H 0.12 0.43 0.26 -0.55 8.28 8.54 2z4fA4 THR 102 HA 0.00 0.12 0.78 -0.75 4.39 4.54 2z4fA4 THR 102 HB 0.10 -0.03 -0.14 -0.04 4.32 4.20 2z4fA4 THR 102 HG23 -0.22 0.03 -0.06 -0.04 1.22 0.93 2z4fA4 GLN 103 H 0.04 0.58 0.31 -0.55 8.47 8.85 2z4fA4 GLN 103 HA 0.08 0.10 1.02 -0.75 4.36 4.81 2z4fA4 GLN 103 HB2 0.06 -0.11 0.11 -0.04 2.15 2.17 2z4fA4 GLN 103 HB3 0.06 -0.05 0.22 -0.04 2.02 2.21 2z4fA4 GLN 103 HG2 0.07 0.14 -0.05 -0.04 2.40 2.52 2z4fA4 GLN 103 HG3 0.07 0.11 0.13 -0.04 2.39 2.67 2z4fA4 GLN 103 HE21 0.07 -0.00 0.11 -0.04 6.97 7.11 2z4fA4 GLN 103 HE22 0.05 -0.04 0.12 -0.04 7.69 7.79 2z4fA4 GLY 104 H 0.06 0.18 0.12 -0.55 8.43 8.24 2z4fA4 GLY 104 HA2 0.09 0.06 0.81 -0.51 4.01 4.46 2z4fA4 GLY 104 HA3 0.04 0.12 0.31 -0.51 4.01 3.97 2z4fA4 ARG 105 H 0.10 0.37 0.34 -0.55 8.46 8.72 2z4fA4 ARG 105 HA 0.09 0.08 0.88 -0.75 4.34 4.64 2z4fA4 ARG 105 HB2 0.07 0.03 -0.17 -0.04 1.90 1.80 2z4fA4 ARG 105 HB3 0.08 0.05 0.07 -0.04 1.80 1.94 2z4fA4 ARG 105 HG2 0.07 -0.04 -0.11 -0.04 1.67 1.55 2z4fA4 ARG 105 HG3 0.06 -0.05 -0.24 -0.04 1.67 1.40 2z4fA4 ARG 105 HD2 0.04 0.02 -0.13 -0.04 3.22 3.11 2z4fA4 ARG 105 HD3 0.04 -0.03 -0.15 -0.04 3.22 3.04 2z4fA4 HIS 106 H 0.14 0.17 0.06 -0.55 8.41 8.23 2z4fA4 HIS 106 HA 0.04 0.27 0.73 -0.75 4.63 4.91 2z4fA4 HIS 106 HB2 0.02 0.30 -0.16 -0.04 3.26 3.38 2z4fA4 HIS 106 HB3 0.07 -0.04 0.05 -0.04 3.20 3.24 2z4fA4 HIS 106 HD2 0.04 -0.31 -0.07 -0.04 6.97 6.59 2z4fA4 HIS 106 HE1 0.05 0.00 -0.06 -0.04 7.75 7.70 2z4fA4 ALA 107 H 0.17 0.06 0.02 -0.55 8.40 8.10 2z4fA4 ALA 107 HA -0.04 0.26 0.63 -0.75 4.34 4.44 2z4fA4 ALA 107 HB3 0.04 -0.06 0.06 -0.04 1.41 1.41 2z4fA4 GLY 108 H 0.06 -0.11 -0.06 -0.55 8.43 7.77 2z4fA4 GLY 108 HA2 -0.26 0.09 0.20 -0.51 4.01 3.53 2z4fA4 GLY 108 HA3 -0.12 0.31 0.90 -0.51 4.01 4.59 2z4fA4 GLY 109 H 0.19 -0.14 0.07 -0.55 8.43 8.00 2z4fA4 GLY 109 HA2 0.08 0.06 0.30 -0.51 4.01 3.95 2z4fA4 GLY 109 HA3 0.07 0.32 0.84 -0.51 4.01 4.72 2z4fA4 HIS 110 H 0.20 -0.04 -0.09 -0.55 8.41 7.93 2z4fA4 HIS 110 HA 0.01 0.27 0.79 -0.75 4.63 4.94 2z4fA4 HIS 110 HB2 0.01 -0.06 0.02 -0.04 3.26 3.18 2z4fA4 HIS 110 HB3 0.00 0.07 -0.06 -0.04 3.20 3.16 2z4fA4 HIS 110 HD2 -0.01 0.01 -0.01 -0.04 6.97 6.90 2z4fA4 HIS 110 HE1 -0.01 0.02 -0.07 -0.04 7.75 7.65 2z4fA4 GLY 111 H 0.16 -0.19 0.04 -0.55 8.43 7.90 2z4fA4 GLY 111 HA2 0.07 0.28 0.86 -0.51 4.01 4.71 2z4fA4 GLY 111 HA3 0.09 0.08 0.30 -0.51 4.01 3.98 2z4fA4 ILE 112 H 0.09 0.18 -0.20 -0.55 8.25 7.76 2z4fA4 ILE 112 HA 0.00 0.10 0.60 -0.75 4.18 4.13 2z4fA4 ILE 112 HB -0.07 0.09 0.05 -0.04 1.89 1.92 2z4fA4 ILE 112 HG12 0.03 0.03 -0.05 -0.04 1.49 1.47 2z4fA4 ILE 112 HG13 0.04 -0.12 0.00 -0.04 1.21 1.10 2z4fA4 ILE 112 HG23 0.15 -0.04 -0.02 -0.04 0.93 0.98 2z4fA4 ILE 112 HD13 0.04 0.02 -0.22 -0.04 0.88 0.68 2z4fA4 GLU 113 H 0.06 -0.11 -0.19 -0.55 8.60 7.81 2z4fA4 GLU 113 HA 0.13 0.03 0.35 -0.75 4.29 4.04 2z4fA4 GLU 113 HB2 0.03 -0.10 0.00 -0.04 2.09 1.98 2z4fA4 GLU 113 HB3 0.01 0.24 0.09 -0.04 1.99 2.29 2z4fA4 GLU 113 HG2 -0.01 0.03 0.11 -0.04 2.34 2.43 2z4fA4 GLU 113 HG3 0.02 -0.09 0.05 -0.04 2.34 2.28 2z4fA4 PHE 114 H -0.04 0.25 0.26 -0.55 8.34 8.25 2z4fA4 PHE 114 HA -0.00 -0.08 0.46 -0.75 4.62 4.25 2z4fA4 PHE 114 HB2 -0.01 -0.11 0.13 -0.04 3.15 3.11 2z4fA4 PHE 114 HB3 -0.03 0.40 -0.13 -0.04 3.06 3.25 2z4fA4 PHE 114 HD2 -0.04 -0.01 -0.18 -0.04 7.28 7.01 2z4fA4 PHE 114 HE2 -0.06 0.05 -0.08 -0.04 7.38 7.25 2z4fA4 PHE 114 HZ -0.06 -0.04 -0.07 -0.04 7.32 7.11 2z4fA4 ALA 115 H 0.15 0.14 0.03 -0.55 8.40 8.18 2z4fA4 ALA 115 HA -0.10 0.15 0.61 -0.75 4.34 4.25 2z4fA4 ALA 115 HB3 0.11 0.01 0.02 -0.04 1.41 1.52 2z4fA4 PRO 116 HA -0.14 0.11 0.43 -0.51 4.44 4.33 2z4fA4 PRO 116 HB2 -0.07 -0.02 -0.01 -0.04 2.28 2.14 2z4fA4 PRO 116 HB3 -0.26 0.04 0.10 -0.04 2.02 1.86 2z4fA4 PRO 116 HG2 -0.06 0.13 0.27 -0.04 2.03 2.34 2z4fA4 PRO 116 HG3 -0.14 -0.06 0.15 -0.04 2.03 1.94 2z4fA4 PRO 116 HD2 -0.10 0.14 0.33 -0.04 3.68 4.01 2z4fA4 PRO 116 HD3 -0.36 0.36 0.37 -0.04 3.65 3.97 2z4fA4 MET 117 H 0.05 0.41 0.09 -0.55 8.47 8.47 2z4fA4 MET 117 HA 0.10 0.16 0.75 -0.75 4.52 4.77 2z4fA4 MET 117 HB2 0.04 -0.05 -0.27 -0.04 2.15 1.83 2z4fA4 MET 117 HB3 0.03 -0.06 -0.06 -0.04 2.03 1.89 2z4fA4 MET 117 HG2 0.01 -0.04 -0.19 -0.04 2.63 2.38 2z4fA4 MET 117 HG3 0.03 0.12 0.02 -0.04 2.56 2.69 2z4fA4 MET 117 HE3 0.01 -0.03 -0.23 -0.04 2.10 1.80 2z4fA4 TYR 118 H -0.09 0.59 0.20 -0.55 8.29 8.44 2z4fA4 TYR 118 HA 0.09 0.01 0.68 -0.75 4.56 4.59 2z4fA4 TYR 118 HB2 0.18 0.04 -0.08 -0.04 3.06 3.16 2z4fA4 TYR 118 HB3 0.14 0.11 -0.21 -0.04 2.98 2.98 2z4fA4 TYR 118 HD2 0.13 0.02 -0.50 -0.04 7.15 6.75 2z4fA4 TYR 118 HE2 0.20 0.10 -0.24 -0.04 6.85 6.87 2z4fA4 LYS 119 H 0.15 0.63 0.33 -0.55 8.42 8.97 2z4fA4 LYS 119 HA -0.04 0.13 0.91 -0.75 4.32 4.57 2z4fA4 LYS 119 HB2 0.03 -0.05 0.09 -0.04 1.87 1.91 2z4fA4 LYS 119 HB3 0.04 0.07 0.02 -0.04 1.79 1.87 2z4fA4 LYS 119 HG2 0.04 0.04 -0.17 -0.04 1.46 1.33 2z4fA4 LYS 119 HG3 0.04 -0.12 -0.13 -0.04 1.46 1.21 2z4fA4 LYS 119 HD2 0.05 0.04 -0.09 -0.04 1.69 1.65 2z4fA4 LYS 119 HD3 0.03 0.01 -0.06 -0.04 1.68 1.62 2z4fA4 LYS 119 HE2 0.04 -0.04 -0.09 -0.04 2.99 2.86 2z4fA4 LYS 119 HE3 0.03 0.05 -0.06 -0.04 2.99 2.97 2z4fA4 ILE 120 H -0.03 0.31 0.20 -0.55 8.25 8.18 2z4fA4 ILE 120 HA -0.65 0.26 1.15 -0.75 4.18 4.19 2z4fA4 ILE 120 HB -0.29 -0.02 0.22 -0.04 1.89 1.76 2z4fA4 ILE 120 HG12 -0.59 0.03 -0.17 -0.04 1.49 0.73 2z4fA4 ILE 120 HG13 -0.26 -0.03 -0.18 -0.04 1.21 0.70 2z4fA4 ILE 120 HG23 -0.58 0.01 -0.05 -0.04 0.93 0.27 2z4fA4 ILE 120 HD13 -0.15 0.00 -0.08 -0.04 0.88 0.61 2z4fA4 ASN 121 H -0.14 0.39 0.17 -0.55 8.53 8.41 2z4fA4 ASN 121 HA 0.16 0.06 0.88 -0.75 4.76 5.11 2z4fA4 ASN 121 HB2 -0.06 -0.05 0.00 -0.04 2.88 2.73 2z4fA4 ASN 121 HB3 -0.02 0.02 0.03 -0.04 2.79 2.78 2z4fA4 ASN 121 HD21 -0.05 -0.02 -0.16 -0.04 7.03 6.75 2z4fA4 ASN 121 HD22 -0.02 0.01 -0.12 -0.04 7.74 7.58 2z4fA4 TYR 122 H 0.03 0.81 0.48 -0.55 8.29 9.06 2z4fA4 TYR 122 HA 0.09 0.19 0.82 -0.75 4.56 4.91 2z4fA4 TYR 122 HB2 0.09 -0.06 0.01 -0.04 3.06 3.05 2z4fA4 TYR 122 HB3 0.07 0.10 -0.25 -0.04 2.98 2.86 2z4fA4 TYR 122 HD2 0.12 0.00 -0.20 -0.04 7.15 7.03 2z4fA4 TYR 122 HE2 0.13 0.02 -0.27 -0.04 6.85 6.69 2z4fA4 SER 123 H 0.25 0.50 0.35 -0.55 8.46 9.01 2z4fA4 SER 123 HA -0.01 0.03 0.51 -0.75 4.49 4.26 2z4fA4 SER 123 HB2 0.16 0.01 0.17 -0.04 3.95 4.26 2z4fA4 SER 123 HB3 0.12 -0.01 0.24 -0.04 3.93 4.23 2z4fA4 ARG 124 H 0.08 0.23 0.15 -0.55 8.46 8.38 2z4fA4 ARG 124 HA 0.02 -0.10 0.90 -0.75 4.34 4.41 2z4fA4 ARG 124 HB2 -0.01 0.03 0.25 -0.04 1.90 2.13 2z4fA4 ARG 124 HB3 0.03 0.04 0.14 -0.04 1.80 1.98 2z4fA4 ARG 124 HG2 0.05 -0.02 0.03 -0.04 1.67 1.69 2z4fA4 ARG 124 HG3 0.02 0.02 0.06 -0.04 1.67 1.74 2z4fA4 ARG 124 HD2 0.06 0.06 0.05 -0.04 3.22 3.34 2z4fA4 ARG 124 HD3 0.06 -0.01 0.07 -0.04 3.22 3.30 2z4fA4 ASP 125 H 0.34 0.30 -0.44 -0.55 8.40 8.06 2z4fA4 ASP 125 HA 0.37 0.14 0.43 -0.75 4.63 4.81 2z4fA4 ASP 125 HB2 0.08 0.15 -0.31 -0.04 2.71 2.59 2z4fA4 ASP 125 HB3 0.07 -0.16 -0.03 -0.04 2.70 2.53 2z4fA4 GLY 126 H 0.09 0.18 0.08 -0.55 8.43 8.23 2z4fA4 GLY 126 HA2 -0.18 0.22 0.61 -0.51 4.01 4.16 2z4fA4 GLY 126 HA3 -0.14 0.04 0.33 -0.51 4.01 3.72 2z4fA4 THR 127 H 0.03 -0.04 -0.62 -0.55 8.28 7.10 2z4fA4 THR 127 HA -0.11 0.25 0.88 -0.75 4.39 4.65 2z4fA4 THR 127 HB -0.11 -0.15 0.09 -0.04 4.32 4.11 2z4fA4 THR 127 HG23 -0.21 0.01 -0.08 -0.04 1.22 0.90 2z4fA4 ARG 128 H -0.16 -0.02 0.04 -0.55 8.46 7.77 2z4fA4 ARG 128 HA -0.52 0.11 0.48 -0.75 4.34 3.65 2z4fA4 ARG 128 HB2 -0.08 -0.08 0.06 -0.04 1.90 1.75 2z4fA4 ARG 128 HB3 -0.13 0.08 0.00 -0.04 1.80 1.71 2z4fA4 ARG 128 HG2 -0.20 0.05 0.00 -0.04 1.67 1.48 2z4fA4 ARG 128 HG3 -0.12 -0.06 0.04 -0.04 1.67 1.49 2z4fA4 ARG 128 HD2 -0.06 -0.02 -0.01 -0.04 3.22 3.09 2z4fA4 ARG 128 HD3 -0.10 0.05 0.00 -0.04 3.22 3.13 2z4fA4 TRP 129 H -0.24 0.18 0.19 -0.55 7.97 7.55 2z4fA4 TRP 129 HA -0.09 0.19 0.91 -0.75 4.62 4.88 2z4fA4 TRP 129 HB2 -0.07 -0.03 0.03 -0.04 3.23 3.12 2z4fA4 TRP 129 HB3 -0.08 0.01 -0.04 -0.04 3.23 3.07 2z4fA4 TRP 129 HD1 -0.05 0.16 -0.43 -0.04 7.22 6.86 2z4fA4 TRP 129 HE1 -0.08 -0.05 -0.37 -0.04 10.20 9.67 2z4fA4 TRP 129 HE3 -0.06 -0.04 -0.04 -0.04 7.59 7.41 2z4fA4 TRP 129 HZ2 -0.05 -0.01 -0.05 -0.04 7.44 7.30 2z4fA4 TRP 129 HZ3 -0.04 -0.02 -0.03 -0.04 7.13 6.99 2z4fA4 TRP 129 HH2 -0.03 -0.03 -0.03 -0.04 7.19 7.05 2z4fA4 ILE 130 H -0.07 0.62 0.36 -0.55 8.25 8.61 2z4fA4 ILE 130 HA -0.07 0.14 1.00 -0.75 4.18 4.50 2z4fA4 ILE 130 HB -1.16 0.06 0.05 -0.04 1.89 0.81 2z4fA4 ILE 130 HG12 -0.18 -0.09 -0.23 -0.04 1.49 0.95 2z4fA4 ILE 130 HG13 -0.20 -0.02 -0.06 -0.04 1.21 0.89 2z4fA4 ILE 130 HG23 -0.09 0.02 -0.07 -0.04 0.93 0.74 2z4fA4 ILE 130 HD13 -0.07 0.00 -0.10 -0.04 0.88 0.67 2z4fA4 SER 131 H 0.01 0.17 0.16 -0.55 8.46 8.25 2z4fA4 SER 131 HA 0.14 0.08 0.95 -0.75 4.49 4.90 2z4fA4 SER 131 HB2 0.09 0.14 -0.02 -0.04 3.95 4.12 2z4fA4 SER 131 HB3 0.06 -0.03 0.00 -0.04 3.93 3.92 2z4fA4 TRP 132 H 0.42 0.29 0.23 -0.55 7.97 8.36 2z4fA4 TRP 132 HA 0.22 0.00 0.39 -0.75 4.62 4.48 2z4fA4 TRP 132 HB2 0.05 0.08 0.18 -0.04 3.23 3.50 2z4fA4 TRP 132 HB3 0.01 -0.01 0.16 -0.04 3.23 3.35 2z4fA4 TRP 132 HD1 -0.18 -0.03 -0.03 -0.04 7.22 6.93 2z4fA4 TRP 132 HE1 -0.04 0.63 0.02 -0.04 10.20 10.76 2z4fA4 TRP 132 HE3 -0.03 0.08 -0.24 -0.04 7.59 7.36 2z4fA4 TRP 132 HZ2 0.00 -0.14 -0.14 -0.04 7.44 7.12 2z4fA4 TRP 132 HZ3 -0.02 0.11 -0.15 -0.04 7.13 7.02 2z4fA4 TRP 132 HH2 0.01 -0.05 -0.04 -0.04 7.19 7.07 2z4fA4 ARG 133 H -1.09 0.23 0.18 -0.55 8.46 7.23 2z4fA4 ARG 133 HA -0.47 0.09 0.66 -0.75 4.34 3.87 2z4fA4 ARG 133 HB2 -0.17 0.09 -0.13 -0.04 1.90 1.65 2z4fA4 ARG 133 HB3 -0.29 -0.02 0.03 -0.04 1.80 1.47 2z4fA4 ARG 133 HG2 -0.26 -0.13 -0.02 -0.04 1.67 1.22 2z4fA4 ARG 133 HG3 -0.14 -0.02 -0.04 -0.04 1.67 1.42 2z4fA4 ARG 133 HD2 -0.30 -0.05 -0.42 -0.04 3.22 2.41 2z4fA4 ARG 133 HD3 -0.18 0.18 -0.24 -0.04 3.22 2.94 2z4fA4 ASN 134 H -0.50 0.05 -0.03 -0.55 8.53 7.50 2z4fA4 ASN 134 HA -0.60 0.39 0.94 -0.75 4.76 4.74 2z4fA4 ASN 134 HB2 -0.23 0.21 0.04 -0.04 2.88 2.86 2z4fA4 ASN 134 HB3 -0.03 -0.31 0.11 -0.04 2.79 2.52 2z4fA4 ASN 134 HD21 0.19 -0.04 0.07 -0.04 7.03 7.21 2z4fA4 ASN 134 HD22 0.23 0.07 0.09 -0.04 7.74 8.09 2z4fA4 ARG 135 H -0.06 0.33 0.25 -0.55 8.46 8.42 2z4fA4 ARG 135 HA -0.10 0.11 0.38 -0.75 4.34 3.97 2z4fA4 ARG 135 HB2 -0.10 0.02 0.10 -0.04 1.90 1.88 2z4fA4 ARG 135 HB3 -0.05 0.06 0.17 -0.04 1.80 1.94 2z4fA4 ARG 135 HG2 0.06 -0.16 0.12 -0.04 1.67 1.65 2z4fA4 ARG 135 HG3 -0.23 0.02 -0.13 -0.04 1.67 1.29 2z4fA4 ARG 135 HD2 0.02 0.06 0.06 -0.04 3.22 3.32 2z4fA4 ARG 135 HD3 0.08 0.01 0.04 -0.04 3.22 3.31 2z4fA4 HIS 136 H 0.08 -0.01 -0.38 -0.55 8.41 7.55 2z4fA4 HIS 136 HA -0.02 0.16 0.56 -0.75 4.63 4.57 2z4fA4 HIS 136 HB2 0.00 -0.07 0.06 -0.04 3.26 3.22 2z4fA4 HIS 136 HB3 0.00 0.04 -0.02 -0.04 3.20 3.18 2z4fA4 HIS 136 HD2 0.03 -0.02 0.02 -0.04 6.97 6.95 2z4fA4 HIS 136 HE1 0.01 0.00 0.00 -0.04 7.75 7.72 2z4fA4 GLY 137 H -0.03 0.13 -0.25 -0.55 8.43 7.74 2z4fA4 GLY 137 HA2 -0.07 0.08 0.27 -0.51 4.01 3.78 2z4fA4 GLY 137 HA3 -0.01 0.21 0.79 -0.51 4.01 4.49 2z4fA4 LYS 138 H 0.01 -0.04 -0.02 -0.55 8.42 7.81 2z4fA4 LYS 138 HA 0.03 0.16 0.82 -0.75 4.32 4.57 2z4fA4 LYS 138 HB2 0.08 -0.09 0.15 -0.04 1.87 1.96 2z4fA4 LYS 138 HB3 0.07 0.25 0.12 -0.04 1.79 2.18 2z4fA4 LYS 138 HG2 0.04 -0.00 -0.21 -0.04 1.46 1.24 2z4fA4 LYS 138 HG3 0.01 0.01 -0.03 -0.04 1.46 1.41 2z4fA4 LYS 138 HD2 0.03 -0.02 0.03 -0.04 1.69 1.68 2z4fA4 LYS 138 HD3 0.02 0.01 -0.06 -0.04 1.68 1.61 2z4fA4 LYS 138 HE2 0.03 0.13 -0.03 -0.04 2.99 3.07 2z4fA4 LYS 138 HE3 0.02 -0.03 -0.06 -0.04 2.99 2.87 2z4fA4 GLN 139 H 0.01 0.30 0.07 -0.55 8.47 8.31 2z4fA4 GLN 139 HA 0.06 0.18 0.40 -0.75 4.36 4.24 2z4fA4 GLN 139 HB2 0.04 -0.06 0.08 -0.04 2.15 2.16 2z4fA4 GLN 139 HB3 0.07 -0.00 0.04 -0.04 2.02 2.08 2z4fA4 GLN 139 HG2 -0.03 0.14 0.05 -0.04 2.40 2.53 2z4fA4 GLN 139 HG3 -0.02 -0.00 0.04 -0.04 2.39 2.37 2z4fA4 GLN 139 HE21 -0.02 0.00 -0.01 -0.04 6.97 6.90 2z4fA4 GLN 139 HE22 0.00 -0.04 0.00 -0.04 7.69 7.62 2z4fA4 VAL 140 H 0.06 -0.03 -0.37 -0.55 8.24 7.35 2z4fA4 VAL 140 HA 0.02 0.07 0.63 -0.75 4.13 4.09 2z4fA4 VAL 140 HB 0.02 -0.02 -0.06 -0.04 2.12 2.02 2z4fA4 VAL 140 HG13 -0.02 0.00 -0.24 -0.04 0.97 0.67 2z4fA4 VAL 140 HG23 0.03 -0.01 -0.14 -0.04 0.95 0.79 2z4fA4 LEU 141 H -0.23 0.58 0.24 -0.55 8.37 8.41 2z4fA4 LEU 141 HA -0.06 0.12 0.85 -0.75 4.35 4.51 2z4fA4 LEU 141 HB2 -0.35 -0.05 0.03 -0.04 1.64 1.24 2z4fA4 LEU 141 HB3 -1.10 0.07 -0.02 -0.04 1.64 0.54 2z4fA4 LEU 141 HG -0.11 -0.07 0.05 -0.04 1.64 1.48 2z4fA4 LEU 141 HD13 -0.31 -0.02 -0.09 -0.04 0.93 0.47 2z4fA4 LEU 141 HD23 -0.05 -0.01 -0.11 -0.04 0.89 0.68 2z4fA4 ASP 142 H -0.02 0.09 0.12 -0.55 8.40 8.05 2z4fA4 ASP 142 HA 0.03 0.05 0.55 -0.75 4.63 4.51 2z4fA4 ASP 142 HB2 0.16 -0.02 0.10 -0.04 2.71 2.91 2z4fA4 ASP 142 HB3 0.11 0.07 -0.03 -0.04 2.70 2.81 2z4fA4 GLY 143 H 0.14 0.55 0.12 -0.55 8.43 8.69 2z4fA4 GLY 143 HA2 0.58 -0.00 0.16 -0.51 4.01 4.23 2z4fA4 GLY 143 HA3 0.27 0.27 0.19 -0.51 4.01 4.23 2z4fA4 ASN 144 H 0.22 0.25 0.07 -0.55 8.53 8.53 2z4fA4 ASN 144 HA -0.58 0.08 0.65 -0.75 4.76 4.16 2z4fA4 ASN 144 HB2 0.04 -0.06 -0.02 -0.04 2.88 2.80 2z4fA4 ASN 144 HB3 -0.17 0.08 -0.04 -0.04 2.79 2.62 2z4fA4 ASN 144 HD21 0.07 -0.01 -0.11 -0.04 7.03 6.93 2z4fA4 ASN 144 HD22 0.06 0.04 0.05 -0.04 7.74 7.85 2z4fA4 SER 145 H -1.53 0.06 0.15 -0.55 8.46 6.60 2z4fA4 SER 145 HA -0.31 0.21 0.80 -0.75 4.49 4.43 2z4fA4 SER 145 HB2 -0.57 0.05 -0.04 -0.04 3.95 3.35 2z4fA4 SER 145 HB3 -0.21 -0.03 0.00 -0.04 3.93 3.66 2z4fA4 ASN 146 H -0.37 -0.03 0.06 -0.55 8.53 7.64 2z4fA4 ASN 146 HA -0.19 0.16 0.70 -0.75 4.76 4.68 2z4fA4 ASN 146 HB2 -0.06 0.22 0.06 -0.04 2.88 3.06 2z4fA4 ASN 146 HB3 -0.24 -0.23 0.05 -0.04 2.79 2.33 2z4fA4 ASN 146 HD21 0.05 -0.02 0.00 -0.04 7.03 7.01 2z4fA4 ASN 146 HD22 0.13 0.14 -0.01 -0.04 7.74 7.97 2z4fA4 PRO 147 HA -0.24 0.16 0.37 -0.51 4.44 4.22 2z4fA4 PRO 147 HB2 0.27 0.03 -0.04 -0.04 2.28 2.51 2z4fA4 PRO 147 HB3 -0.05 0.05 0.07 -0.04 2.02 2.06 2z4fA4 PRO 147 HG2 -0.88 -0.14 0.16 -0.04 2.03 1.12 2z4fA4 PRO 147 HG3 -0.16 0.08 0.09 -0.04 2.03 2.00 2z4fA4 PRO 147 HD2 -0.37 0.04 0.24 -0.04 3.68 3.55 2z4fA4 PRO 147 HD3 -0.21 0.21 0.20 -0.04 3.65 3.82 2z4fA4 TYR 148 H -0.61 -0.08 0.03 -0.55 8.29 7.07 2z4fA4 TYR 148 HA 0.04 0.29 0.79 -0.75 4.56 4.93 2z4fA4 TYR 148 HB2 0.02 0.01 -0.03 -0.04 3.06 3.03 2z4fA4 TYR 148 HB3 0.05 0.08 -0.08 -0.04 2.98 2.99 2z4fA4 TYR 148 HD2 0.05 0.03 -0.13 -0.04 7.15 7.05 2z4fA4 TYR 148 HE2 0.02 0.01 0.01 -0.04 6.85 6.85 2z4fA4 ASP 149 H -0.65 -0.12 0.09 -0.55 8.40 7.18 2z4fA4 ASP 149 HA 0.10 -0.01 0.42 -0.75 4.63 4.38 2z4fA4 ASP 149 HB2 -0.14 -0.05 0.13 -0.04 2.71 2.62 2z4fA4 ASP 149 HB3 -0.01 0.09 0.07 -0.04 2.70 2.81 2z4fA4 ILE 150 H 0.07 0.02 0.23 -0.55 8.25 8.02 2z4fA4 ILE 150 HA 0.09 0.07 0.46 -0.75 4.18 4.05 2z4fA4 ILE 150 HB 0.06 0.01 0.16 -0.04 1.89 2.07 2z4fA4 ILE 150 HG12 0.07 0.07 -0.11 -0.04 1.49 1.48 2z4fA4 ILE 150 HG13 0.08 0.01 -0.12 -0.04 1.21 1.14 2z4fA4 ILE 150 HG23 0.01 -0.02 -0.10 -0.04 0.93 0.78 2z4fA4 ILE 150 HD13 0.05 -0.01 -0.08 -0.04 0.88 0.79 2z4fA4 PHE 151 H 0.19 0.49 0.31 -0.55 8.34 8.78 2z4fA4 PHE 151 HA -0.00 0.13 1.02 -0.75 4.62 5.02 2z4fA4 PHE 151 HB2 0.03 -0.03 0.13 -0.04 3.15 3.23 2z4fA4 PHE 151 HB3 0.07 0.04 0.07 -0.04 3.06 3.20 2z4fA4 PHE 151 HD2 0.05 0.12 0.00 -0.04 7.28 7.41 2z4fA4 PHE 151 HE2 0.03 0.02 -0.01 -0.04 7.38 7.37 2z4fA4 PHE 151 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.27 2z4fA4 LEU 152 H -0.43 0.20 0.19 -0.55 8.37 7.79 2z4fA4 LEU 152 HA -0.07 0.29 1.11 -0.75 4.35 4.93 2z4fA4 LEU 152 HB2 -0.19 -0.01 0.03 -0.04 1.64 1.43 2z4fA4 LEU 152 HB3 -0.17 -0.00 -0.04 -0.04 1.64 1.39 2z4fA4 LEU 152 HG -0.21 -0.01 -0.14 -0.04 1.64 1.24 2z4fA4 LEU 152 HD13 -0.12 0.03 -0.22 -0.04 0.93 0.58 2z4fA4 LEU 152 HD23 -0.09 -0.02 -0.32 -0.04 0.89 0.43 2z4fA4 LYS 153 H -0.05 0.77 0.32 -0.55 8.42 8.91 2z4fA4 LYS 153 HA -0.13 0.10 0.86 -0.75 4.32 4.39 2z4fA4 LYS 153 HB2 -0.04 0.08 -0.18 -0.04 1.87 1.69 2z4fA4 LYS 153 HB3 -0.00 -0.00 0.03 -0.04 1.79 1.78 2z4fA4 LYS 153 HG2 -0.08 -0.01 -0.11 -0.04 1.46 1.21 2z4fA4 LYS 153 HG3 -0.08 0.06 -0.37 -0.04 1.46 1.03 2z4fA4 LYS 153 HD2 0.00 -0.01 0.00 -0.04 1.69 1.64 2z4fA4 LYS 153 HD3 -0.06 -0.02 0.11 -0.04 1.68 1.66 2z4fA4 LYS 153 HE2 0.06 0.07 -0.03 -0.04 2.99 3.06 2z4fA4 LYS 153 HE3 0.06 -0.07 0.03 -0.04 2.99 2.96 2z4fA4 ASP 154 H -0.06 0.16 0.11 -0.55 8.40 8.06 2z4fA4 ASP 154 HA -0.03 0.04 0.84 -0.75 4.63 4.73 2z4fA4 ASP 154 HB2 -0.00 -0.02 0.12 -0.04 2.71 2.77 2z4fA4 ASP 154 HB3 -0.00 0.12 0.09 -0.04 2.70 2.87 2z4fA4 LEU 155 H -0.04 0.26 0.06 -0.55 8.37 8.11 2z4fA4 LEU 155 HA -0.16 0.01 0.36 -0.75 4.35 3.81 2z4fA4 LEU 155 HB2 -0.04 -0.06 0.04 -0.04 1.64 1.54 2z4fA4 LEU 155 HB3 -0.06 0.19 -0.03 -0.04 1.64 1.70 2z4fA4 LEU 155 HG -0.31 0.01 -0.09 -0.04 1.64 1.22 2z4fA4 LEU 155 HD13 -0.98 0.01 -0.12 -0.04 0.93 -0.20 2z4fA4 LEU 155 HD23 -0.09 0.01 -0.37 -0.04 0.89 0.40 2z4fA4 GLU 156 H 0.48 0.17 0.04 -0.55 8.60 8.74 2z4fA4 GLU 156 HA 0.17 -0.04 0.53 -0.75 4.29 4.19 2z4fA4 GLU 156 HB2 0.17 0.01 0.03 -0.04 2.09 2.25 2z4fA4 GLU 156 HB3 0.12 -0.06 0.05 -0.04 1.99 2.06 2z4fA4 GLU 156 HG2 0.08 -0.00 0.10 -0.04 2.34 2.48 2z4fA4 GLU 156 HG3 0.07 0.11 -0.50 -0.04 2.34 1.99 2z4fA4 PRO 157 HA 0.13 0.06 0.34 -0.51 4.44 4.46 2z4fA4 PRO 157 HB2 0.10 0.11 0.04 -0.04 2.28 2.48 2z4fA4 PRO 157 HB3 0.06 -0.04 0.13 -0.04 2.02 2.13 2z4fA4 PRO 157 HG2 0.01 0.09 0.09 -0.04 2.03 2.18 2z4fA4 PRO 157 HG3 -0.02 -0.02 0.11 -0.04 2.03 2.05 2z4fA4 PRO 157 HD2 -0.15 0.24 0.46 -0.04 3.68 4.19 2z4fA4 PRO 157 HD3 -0.02 0.00 0.27 -0.04 3.65 3.86 2z4fA4 PRO 158 HA 0.09 0.15 0.36 -0.51 4.44 4.53 2z4fA4 PRO 158 HB2 0.11 -0.09 -0.09 -0.04 2.28 2.16 2z4fA4 PRO 158 HB3 0.08 0.04 0.06 -0.04 2.02 2.16 2z4fA4 PRO 158 HG2 0.10 -0.01 -0.09 -0.04 2.03 1.98 2z4fA4 PRO 158 HG3 0.06 0.02 0.01 -0.04 2.03 2.09 2z4fA4 PRO 158 HD2 0.09 0.06 0.15 -0.04 3.68 3.94 2z4fA4 PRO 158 HD3 0.08 0.16 0.15 -0.04 3.65 4.00 2z4fA4 ILE 159 H 0.03 0.47 0.16 -0.55 8.25 8.37 2z4fA4 ILE 159 HA -0.21 0.17 0.90 -0.75 4.18 4.29 2z4fA4 ILE 159 HB -0.09 -0.04 0.20 -0.04 1.89 1.92 2z4fA4 ILE 159 HG12 -0.17 0.02 -0.09 -0.04 1.49 1.21 2z4fA4 ILE 159 HG13 -0.12 0.00 -0.53 -0.04 1.21 0.52 2z4fA4 ILE 159 HG23 -0.42 -0.00 -0.19 -0.04 0.93 0.28 2z4fA4 ILE 159 HD13 -0.37 0.01 -0.06 -0.04 0.88 0.41 2z4fA4 VAL 160 H -0.03 0.22 0.03 -0.55 8.24 7.91 2z4fA4 VAL 160 HA -0.04 0.27 1.01 -0.75 4.13 4.62 2z4fA4 VAL 160 HB 0.36 -0.02 -0.00 -0.04 2.12 2.41 2z4fA4 VAL 160 HG13 0.13 -0.00 0.09 -0.04 0.97 1.15 2z4fA4 VAL 160 HG23 -0.08 0.01 -0.15 -0.04 0.95 0.69 2z4fA4 ALA 161 H -0.12 0.78 0.38 -0.55 8.40 8.90 2z4fA4 ALA 161 HA -0.02 0.02 0.34 -0.75 4.34 3.93 2z4fA4 ALA 161 HB3 0.22 0.05 -0.16 -0.04 1.41 1.48 2z4fA4 ARG 162 H -0.09 0.19 0.21 -0.55 8.46 8.21 2z4fA4 ARG 162 HA -0.25 0.24 0.84 -0.75 4.34 4.42 2z4fA4 ARG 162 HB2 -0.36 -0.09 -0.27 -0.04 1.90 1.13 2z4fA4 ARG 162 HB3 -0.53 0.00 -0.01 -0.04 1.80 1.22 2z4fA4 ARG 162 HG2 -1.10 0.02 -0.23 -0.04 1.67 0.31 2z4fA4 ARG 162 HG3 -0.43 -0.02 -0.45 -0.04 1.67 0.73 2z4fA4 ARG 162 HD2 -0.37 0.23 -0.13 -0.04 3.22 2.92 2z4fA4 ARG 162 HD3 -0.34 -0.18 -0.09 -0.04 3.22 2.57 2z4fA4 PHE 163 H 0.03 0.30 0.31 -0.55 8.34 8.42 2z4fA4 PHE 163 HA 0.05 0.12 1.11 -0.75 4.62 5.15 2z4fA4 PHE 163 HB2 0.08 0.09 0.17 -0.04 3.15 3.45 2z4fA4 PHE 163 HB3 0.06 0.04 -0.04 -0.04 3.06 3.07 2z4fA4 PHE 163 HD2 0.05 -0.05 -0.09 -0.04 7.28 7.14 2z4fA4 PHE 163 HE2 0.03 -0.03 -0.12 -0.04 7.38 7.22 2z4fA4 PHE 163 HZ 0.02 0.01 -0.08 -0.04 7.32 7.23 2z4fA4 VAL 164 H 0.20 0.59 0.33 -0.55 8.24 8.80 2z4fA4 VAL 164 HA 0.20 0.17 1.06 -0.75 4.13 4.80 2z4fA4 VAL 164 HB 0.18 -0.01 0.04 -0.04 2.12 2.30 2z4fA4 VAL 164 HG13 0.28 0.05 0.00 -0.04 0.97 1.26 2z4fA4 VAL 164 HG23 0.13 -0.02 -0.21 -0.04 0.95 0.81 2z4fA4 ARG 165 H 0.11 0.79 0.22 -0.55 8.46 9.03 2z4fA4 ARG 165 HA 0.14 0.09 1.00 -0.75 4.34 4.82 2z4fA4 ARG 165 HB2 -0.07 0.01 -0.20 -0.04 1.90 1.60 2z4fA4 ARG 165 HB3 -0.07 -0.08 -0.07 -0.04 1.80 1.54 2z4fA4 ARG 165 HG2 -0.09 -0.02 -0.27 -0.04 1.67 1.25 2z4fA4 ARG 165 HG3 -0.04 0.07 0.02 -0.04 1.67 1.67 2z4fA4 ARG 165 HD2 -0.38 -0.04 -0.15 -0.04 3.22 2.61 2z4fA4 ARG 165 HD3 -0.67 0.02 -0.16 -0.04 3.22 2.38 2z4fA4 PHE 166 H 0.22 0.80 0.38 -0.55 8.34 9.19 2z4fA4 PHE 166 HA 0.09 0.30 1.12 -0.75 4.62 5.38 2z4fA4 PHE 166 HB2 -0.07 -0.04 0.07 -0.04 3.15 3.07 2z4fA4 PHE 166 HB3 0.01 -0.01 -0.05 -0.04 3.06 2.97 2z4fA4 PHE 166 HD2 -0.05 -0.08 -0.38 -0.04 7.28 6.72 2z4fA4 PHE 166 HE2 0.06 0.00 -0.13 -0.04 7.38 7.27 2z4fA4 PHE 166 HZ 0.01 0.00 -0.07 -0.04 7.32 7.22 2z4fA4 ILE 167 H 0.13 0.62 0.28 -0.55 8.25 8.73 2z4fA4 ILE 167 HA 0.24 0.19 1.09 -0.75 4.18 4.94 2z4fA4 ILE 167 HB 0.06 -0.12 0.11 -0.04 1.89 1.91 2z4fA4 ILE 167 HG12 -0.10 0.08 -0.11 -0.04 1.49 1.32 2z4fA4 ILE 167 HG13 -0.04 -0.13 -0.36 -0.04 1.21 0.64 2z4fA4 ILE 167 HG23 0.09 0.05 -0.07 -0.04 0.93 0.97 2z4fA4 ILE 167 HD13 -0.12 -0.00 -0.10 -0.04 0.88 0.62 2z4fA4 PRO 168 HA 0.25 0.09 0.54 -0.51 4.44 4.82 2z4fA4 PRO 168 HB2 0.13 0.03 -0.02 -0.04 2.28 2.37 2z4fA4 PRO 168 HB3 0.23 0.02 0.06 -0.04 2.02 2.29 2z4fA4 PRO 168 HG2 0.17 0.04 0.11 -0.04 2.03 2.31 2z4fA4 PRO 168 HG3 0.24 0.01 -0.02 -0.04 2.03 2.22 2z4fA4 PRO 168 HD2 0.27 0.23 0.35 -0.04 3.68 4.49 2z4fA4 PRO 168 HD3 0.35 0.07 0.19 -0.04 3.65 4.22 2z4fA4 VAL 169 H 0.19 0.51 0.24 -0.55 8.24 8.62 2z4fA4 VAL 169 HA 0.07 0.17 0.78 -0.75 4.13 4.40 2z4fA4 VAL 169 HB 0.08 -0.15 -0.43 -0.04 2.12 1.57 2z4fA4 VAL 169 HG13 0.04 -0.01 -0.17 -0.04 0.97 0.78 2z4fA4 VAL 169 HG23 0.07 -0.02 -0.20 -0.04 0.95 0.76 2z4fA4 THR 170 H 0.04 0.27 0.11 -0.55 8.28 8.15 2z4fA4 THR 170 HA 0.00 0.10 0.68 -0.75 4.39 4.42 2z4fA4 THR 170 HB 0.01 0.02 0.02 -0.04 4.32 4.34 2z4fA4 THR 170 HG23 -0.04 0.05 -0.00 -0.04 1.22 1.19 2z4fA4 ASP 171 H 0.01 0.19 0.10 -0.55 8.40 8.15 2z4fA4 ASP 171 HA 0.04 0.17 0.67 -0.75 4.63 4.75 2z4fA4 ASP 171 HB2 -0.00 0.02 0.17 -0.04 2.71 2.85 2z4fA4 ASP 171 HB3 0.00 0.00 0.04 -0.04 2.70 2.71 2z4fA4 HIS 172 H 0.07 0.15 -0.42 -0.55 8.41 7.67 2z4fA4 HIS 172 HA -0.01 0.05 0.32 -0.75 4.63 4.24 2z4fA4 HIS 172 HB2 -0.02 0.06 -0.49 -0.04 3.26 2.77 2z4fA4 HIS 172 HB3 -0.02 0.08 -0.09 -0.04 3.20 3.12 2z4fA4 HIS 172 HD2 -0.01 0.05 0.05 -0.04 6.97 7.01 2z4fA4 HIS 172 HE1 -0.00 -0.02 0.05 -0.04 7.75 7.73 2z4fA4 SER 173 H -0.43 0.12 0.14 -0.55 8.46 7.75 2z4fA4 SER 173 HA -0.07 0.39 0.84 -0.75 4.49 4.89 2z4fA4 SER 173 HB2 -0.09 0.04 -0.03 -0.04 3.95 3.82 2z4fA4 SER 173 HB3 -0.17 -0.06 0.07 -0.04 3.93 3.72 2z4fA4 MET 174 H -0.04 0.61 0.33 -0.55 8.47 8.83 2z4fA4 MET 174 HA -0.03 0.03 0.43 -0.75 4.52 4.19 2z4fA4 MET 174 HB2 -0.04 -0.03 0.10 -0.04 2.15 2.15 2z4fA4 MET 174 HB3 -0.01 0.16 -0.19 -0.04 2.03 1.95 2z4fA4 MET 174 HG2 -0.03 0.00 -0.30 -0.04 2.63 2.26 2z4fA4 MET 174 HG3 -0.06 0.01 -0.38 -0.04 2.56 2.09 2z4fA4 MET 174 HE3 -0.19 0.06 0.00 -0.04 2.10 1.93 2z4fA4 ASN 175 H -0.04 0.15 0.14 -0.55 8.53 8.22 2z4fA4 ASN 175 HA -0.06 0.07 0.72 -0.75 4.76 4.73 2z4fA4 ASN 175 HB2 -0.05 -0.02 0.07 -0.04 2.88 2.84 2z4fA4 ASN 175 HB3 -0.07 0.08 -0.16 -0.04 2.79 2.60 2z4fA4 ASN 175 HD21 -0.05 -0.02 -0.00 -0.04 7.03 6.91 2z4fA4 ASN 175 HD22 -0.06 0.04 -0.07 -0.04 7.74 7.61 2z4fA4 VAL 176 H -0.08 0.23 0.13 -0.55 8.24 7.97 2z4fA4 VAL 176 HA -0.03 0.12 0.72 -0.75 4.13 4.19 2z4fA4 VAL 176 HB -0.01 -0.07 -0.26 -0.04 2.12 1.75 2z4fA4 VAL 176 HG13 -0.07 0.07 -0.46 -0.04 0.97 0.46 2z4fA4 VAL 176 HG23 -0.03 0.01 0.00 -0.04 0.95 0.89 2z4fA4 CYS 177 H 0.03 0.21 -0.11 -0.55 8.50 8.08 2z4fA4 CYS 177 HA -0.08 0.26 1.00 -0.75 4.58 5.01 2z4fA4 CYS 177 HB2 0.03 0.09 0.04 -0.04 2.97 3.09 2z4fA4 CYS 177 HB3 0.00 -0.02 -0.15 -0.04 2.97 2.77 2z4fA4 MET 178 H 0.06 0.77 0.29 -0.55 8.47 9.05 2z4fA4 MET 178 HA 0.11 0.04 0.47 -0.75 4.52 4.40 2z4fA4 MET 178 HB2 0.10 0.19 0.06 -0.04 2.15 2.46 2z4fA4 MET 178 HB3 0.12 0.06 0.15 -0.04 2.03 2.32 2z4fA4 MET 178 HG2 0.12 -0.22 -0.24 -0.04 2.63 2.24 2z4fA4 MET 178 HG3 0.16 0.04 -0.18 -0.04 2.56 2.54 2z4fA4 MET 178 HE3 -0.04 -0.00 -0.29 -0.04 2.10 1.73 2z4fA4 ARG 179 H 0.10 0.64 0.36 -0.55 8.46 9.00 2z4fA4 ARG 179 HA 0.16 0.20 1.01 -0.75 4.34 4.96 2z4fA4 ARG 179 HB2 0.02 0.07 0.09 -0.04 1.90 2.03 2z4fA4 ARG 179 HB3 0.15 -0.29 0.03 -0.04 1.80 1.65 2z4fA4 ARG 179 HG2 0.04 0.01 -0.06 -0.04 1.67 1.61 2z4fA4 ARG 179 HG3 0.03 -0.08 0.06 -0.04 1.67 1.64 2z4fA4 ARG 179 HD2 -0.04 -0.13 -0.23 -0.04 3.22 2.78 2z4fA4 ARG 179 HD3 -0.10 0.11 -0.74 -0.04 3.22 2.45 2z4fA4 VAL 180 H -0.24 0.14 0.16 -0.55 8.24 7.75 2z4fA4 VAL 180 HA -0.18 0.21 1.01 -0.75 4.13 4.41 2z4fA4 VAL 180 HB -0.68 0.14 0.09 -0.04 2.12 1.63 2z4fA4 VAL 180 HG13 -0.34 -0.00 -0.20 -0.04 0.97 0.39 2z4fA4 VAL 180 HG23 -1.05 -0.03 -0.12 -0.04 0.95 -0.29 2z4fA4 GLU 181 H -0.15 0.90 0.29 -0.55 8.60 9.09 2z4fA4 GLU 181 HA -0.27 0.14 0.84 -0.75 4.29 4.25 2z4fA4 GLU 181 HB2 -0.07 0.02 -0.22 -0.04 2.09 1.77 2z4fA4 GLU 181 HB3 0.10 -0.07 -0.05 -0.04 1.99 1.93 2z4fA4 GLU 181 HG2 -0.20 -0.01 -0.01 -0.04 2.34 2.08 2z4fA4 GLU 181 HG3 -0.89 0.19 -0.01 -0.04 2.34 1.59 2z4fA4 LEU 182 H -0.35 0.08 0.21 -0.55 8.37 7.77 2z4fA4 LEU 182 HA -0.03 0.26 1.08 -0.75 4.35 4.91 2z4fA4 LEU 182 HB2 -0.15 -0.14 0.09 -0.04 1.64 1.40 2z4fA4 LEU 182 HB3 -0.04 0.10 0.02 -0.04 1.64 1.67 2z4fA4 LEU 182 HG -0.09 -0.05 -0.26 -0.04 1.64 1.19 2z4fA4 LEU 182 HD13 0.03 0.00 -0.10 -0.04 0.93 0.82 2z4fA4 LEU 182 HD23 0.22 0.04 -0.01 -0.04 0.89 1.10 2z4fA4 TYR 183 H 0.07 0.57 0.40 -0.55 8.29 8.78 2z4fA4 TYR 183 HA 0.00 0.10 0.56 -0.75 4.56 4.47 2z4fA4 TYR 183 HB2 -0.01 -0.10 -0.32 -0.04 3.06 2.59 2z4fA4 TYR 183 HB3 -0.00 0.28 -0.00 -0.04 2.98 3.22 2z4fA4 TYR 183 HD2 -0.03 0.00 -0.33 -0.04 7.15 6.75 2z4fA4 TYR 183 HE2 -0.07 -0.05 -0.11 -0.04 6.85 6.57 2z4fA4 GLY 184 H 0.18 0.71 -0.11 -0.55 8.43 8.66 2z4fA4 GLY 184 HA2 0.11 -0.07 0.49 -0.51 4.01 4.03 2z4fA4 GLY 184 HA3 0.11 -0.04 1.13 -0.51 4.01 4.69 2z4fA4 CYS 185 H 0.14 0.28 0.38 -0.55 8.50 8.76 2z4fA4 CYS 185 HA 0.08 0.11 0.81 -0.75 4.58 4.82 2z4fA4 CYS 185 HB2 0.20 -0.06 0.29 -0.04 2.97 3.35 2z4fA4 CYS 185 HB3 0.21 -0.03 0.07 -0.04 2.97 3.18 2z4fA4 VAL 186 H 0.02 0.23 0.08 -0.55 8.24 8.02 2z4fA4 VAL 186 HA -0.28 0.18 0.75 -0.75 4.13 4.02 2z4fA4 VAL 186 HB -0.15 0.03 0.02 -0.04 2.12 1.98 2z4fA4 VAL 186 HG13 -0.83 0.03 0.06 -0.04 0.97 0.19 2z4fA4 VAL 186 HG23 -0.14 0.04 -0.50 -0.04 0.95 0.31