============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 25 rings ring int. center anis. iso. TRP 4 1.040 -11.283 11.789 5.258 -99.200 -91.000 TRP6 4 1.020 -10.475 9.758 6.157 -99.200 -91.000 PHE 21 1.000 -12.844 19.954 4.165 -99.200 -91.000 TRP 28 1.040 -17.297 14.315 -3.190 -99.200 -91.000 TRP6 28 1.020 -15.663 15.453 -4.463 -99.200 -91.000 TYR 33 0.840 -2.363 22.150 -9.674 -99.200 -91.000 PHE 43 1.000 -7.500 22.076 -8.415 -99.200 -91.000 TYR 46 0.840 -20.153 21.096 -6.391 -99.200 -91.000 TRP 49 1.040 -19.621 11.211 0.405 -99.200 -91.000 TRP6 49 1.020 -20.032 9.538 2.021 -99.200 -91.000 TYR 67 0.840 -12.394 4.890 -9.332 -99.200 -91.000 TYR 68 0.840 -9.434 9.166 -2.784 -99.200 -91.000 PHE 88 1.000 12.557 10.564 -2.422 -99.200 -91.000 TYR 90 0.840 16.218 6.187 0.066 -99.200 -91.000 TYR 107 0.840 16.382 48.537 -19.186 -99.200 -91.000 PHE 108 1.000 15.868 56.184 -15.419 -99.200 -91.000 TYR 109 0.840 22.366 52.493 -19.709 -99.200 -91.000 PHE 115 1.000 12.300 44.316 -14.983 -99.200 -91.000 PHE 124 1.000 14.220 42.197 -8.343 -99.200 -91.000 TYR 135 0.840 15.670 53.163 -21.234 -99.200 -91.000 HIS 141 0.900 14.174 63.614 -28.706 -99.200 -91.000 HIS 153 0.900 20.040 34.191 -15.798 -99.200 -91.000 PHE 154 1.000 16.233 37.881 -9.416 -99.200 -91.000 PHE 177 1.000 13.307 48.052 -23.745 -99.200 -91.000 TYR 178 0.840 5.068 45.695 -25.252 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2z4iB1 PRO 22 HA -0.14 -0.12 0.23 -0.51 4.44 3.89 2z4iB1 PRO 22 HB2 -0.74 0.04 -0.04 -0.04 2.28 1.49 2z4iB1 PRO 22 HB3 -0.34 -0.04 0.05 -0.04 2.02 1.66 2z4iB1 PRO 22 HG2 -0.76 0.04 -0.06 -0.04 2.03 1.20 2z4iB1 PRO 22 HG3 -0.54 -0.02 -0.02 -0.04 2.03 1.40 2z4iB1 PRO 22 HD2 0.12 0.02 -0.01 -0.04 3.68 3.77 2z4iB1 PRO 22 HD3 -0.07 -0.04 0.00 -0.04 3.65 3.50 2z4iB1 GLN 23 H -0.16 0.04 0.13 -0.55 8.47 7.93 2z4iB1 GLN 23 HA 0.02 0.26 0.88 -0.75 4.36 4.76 2z4iB1 SER 24 H -0.39 0.02 0.06 -0.55 8.46 7.60 2z4iB1 SER 24 HA -0.31 0.39 1.14 -0.75 4.49 4.96 2z4iB1 SER 24 HB2 -0.09 -0.08 0.02 -0.04 3.95 3.76 2z4iB1 SER 24 HB3 -0.26 -0.05 0.10 -0.04 3.93 3.67 2z4iB1 TRP 25 H -0.27 0.76 0.40 -0.55 7.97 8.32 2z4iB1 TRP 25 HA -0.19 0.15 0.82 -0.75 4.62 4.65 2z4iB1 TRP 25 HB2 -0.29 -0.08 -0.07 -0.04 3.23 2.75 2z4iB1 TRP 25 HB3 -0.21 0.00 0.03 -0.04 3.23 3.02 2z4iB1 TRP 25 HD1 -0.30 0.08 -0.51 -0.04 7.22 6.44 2z4iB1 TRP 25 HE1 -0.28 0.18 -0.25 -0.04 10.20 9.82 2z4iB1 TRP 25 HE3 -0.13 0.01 -0.06 -0.04 7.59 7.36 2z4iB1 TRP 25 HZ2 -0.17 0.09 -0.10 -0.04 7.44 7.22 2z4iB1 TRP 25 HZ3 -0.09 -0.04 -0.69 -0.04 7.13 6.27 2z4iB1 TRP 25 HH2 -0.09 0.07 -0.08 -0.04 7.19 7.04 2z4iB1 ARG 26 H 0.10 0.28 0.23 -0.55 8.46 8.53 2z4iB1 ARG 26 HA -0.04 0.33 0.99 -0.75 4.34 4.87 2z4iB1 ARG 26 HB2 -0.07 0.02 -0.15 -0.04 1.90 1.66 2z4iB1 ARG 26 HB3 -0.03 -0.06 0.02 -0.04 1.80 1.69 2z4iB1 ARG 26 HG2 -0.02 -0.02 -0.11 -0.04 1.67 1.48 2z4iB1 ARG 26 HG3 -0.03 0.12 0.08 -0.04 1.67 1.80 2z4iB1 ARG 26 HD2 -0.03 -0.04 -0.05 -0.04 3.22 3.06 2z4iB1 ARG 26 HD3 -0.02 -0.02 -0.05 -0.04 3.22 3.09 2z4iB1 GLY 27 H -0.02 0.69 0.44 -0.55 8.43 9.00 2z4iB1 GLY 27 HA2 -0.00 0.01 0.42 -0.51 4.01 3.92 2z4iB1 GLY 27 HA3 0.00 0.10 0.50 -0.51 4.01 4.10 2z4iB1 VAL 28 H -0.01 0.17 0.19 -0.55 8.24 8.05 2z4iB1 VAL 28 HA -0.01 0.33 1.16 -0.75 4.13 4.86 2z4iB1 VAL 28 HB -0.01 -0.02 0.14 -0.04 2.12 2.18 2z4iB1 VAL 28 HG13 0.00 0.02 -0.16 -0.04 0.97 0.79 2z4iB1 VAL 28 HG23 -0.01 -0.02 -0.10 -0.04 0.95 0.78 2z4iB1 LEU 29 H -0.00 0.60 0.33 -0.55 8.37 8.75 2z4iB1 LEU 29 HA 0.01 0.17 0.79 -0.75 4.35 4.56 2z4iB1 LEU 29 HB2 0.02 -0.02 0.02 -0.04 1.64 1.61 2z4iB1 LEU 29 HB3 0.02 0.04 0.08 -0.04 1.64 1.74 2z4iB1 LEU 29 HG 0.01 0.02 -0.11 -0.04 1.64 1.51 2z4iB1 LEU 29 HD13 0.03 -0.01 -0.12 -0.04 0.93 0.80 2z4iB1 LEU 29 HD23 0.06 0.01 -0.17 -0.04 0.89 0.75 2z4iB1 PRO 30 HA 0.03 0.06 0.44 -0.51 4.44 4.45 2z4iB1 PRO 30 HB2 0.03 0.00 -0.10 -0.04 2.28 2.17 2z4iB1 PRO 30 HB3 0.01 0.03 0.04 -0.04 2.02 2.06 2z4iB1 PRO 30 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2z4iB1 PRO 30 HG3 -0.01 0.06 0.05 -0.04 2.03 2.10 2z4iB1 PRO 30 HD2 0.00 0.10 0.24 -0.04 3.68 3.98 2z4iB1 PRO 30 HD3 -0.00 0.18 0.17 -0.04 3.65 3.95 2z4iB1 CYS 31 H 0.06 0.33 0.10 -0.55 8.50 8.43 2z4iB1 CYS 31 HA 0.13 0.12 0.74 -0.75 4.58 4.82 2z4iB1 CYS 31 HB2 0.12 -0.05 -0.24 -0.04 2.97 2.76 2z4iB1 CYS 31 HB3 0.09 0.25 -0.02 -0.04 2.97 3.25 2z4iB1 ALA 32 H 0.08 0.16 0.06 -0.55 8.40 8.15 2z4iB1 ALA 32 HA 0.04 0.11 0.41 -0.75 4.34 4.15 2z4iB1 ALA 32 HB3 0.03 0.00 0.08 -0.04 1.41 1.48 2z4iB1 ASP 33 H 0.03 0.02 -0.10 -0.55 8.40 7.80 2z4iB1 ASP 33 HA 0.02 0.29 0.91 -0.75 4.63 5.10 2z4iB1 ASP 33 HB2 -0.01 0.03 0.20 -0.04 2.71 2.89 2z4iB1 ASP 33 HB3 -0.01 0.00 0.01 -0.04 2.70 2.66 2z4iB1 CYS 34 H 0.05 0.36 -0.41 -0.55 8.50 7.96 2z4iB1 CYS 34 HA 0.04 0.18 0.51 -0.75 4.58 4.56 2z4iB1 CYS 34 HB2 0.07 0.38 0.07 -0.04 2.97 3.45 2z4iB1 CYS 34 HB3 0.04 -0.06 -0.46 -0.04 2.97 2.45 2z4iB1 GLU 35 H 0.06 0.49 0.27 -0.55 8.60 8.87 2z4iB1 GLU 35 HA 0.04 0.03 0.43 -0.75 4.29 4.03 2z4iB1 GLU 35 HB2 0.05 0.07 0.05 -0.04 2.09 2.21 2z4iB1 GLU 35 HB3 0.03 -0.07 0.08 -0.04 1.99 2.00 2z4iB1 GLU 35 HG2 0.03 -0.05 0.06 -0.04 2.34 2.35 2z4iB1 GLU 35 HG3 0.04 0.04 0.19 -0.04 2.34 2.56 2z4iB1 GLY 36 H 0.09 0.08 -0.33 -0.55 8.43 7.72 2z4iB1 GLY 36 HA2 0.07 0.01 0.23 -0.51 4.01 3.81 2z4iB1 GLY 36 HA3 0.04 0.18 0.70 -0.51 4.01 4.42 2z4iB1 ILE 37 H 0.03 0.64 0.15 -0.55 8.25 8.52 2z4iB1 ILE 37 HA -0.00 0.24 1.00 -0.75 4.18 4.66 2z4iB1 ILE 37 HB -0.01 -0.06 0.05 -0.04 1.89 1.83 2z4iB1 ILE 37 HG12 -0.01 -0.02 -0.26 -0.04 1.49 1.16 2z4iB1 ILE 37 HG13 0.09 -0.05 -0.46 -0.04 1.21 0.75 2z4iB1 ILE 37 HG23 -0.16 0.01 -0.32 -0.04 0.93 0.42 2z4iB1 ILE 37 HD13 0.09 -0.01 -0.12 -0.04 0.88 0.79 2z4iB1 GLU 38 H -0.02 0.60 0.24 -0.55 8.60 8.87 2z4iB1 GLU 38 HA -0.02 0.09 0.65 -0.75 4.29 4.26 2z4iB1 GLU 38 HB2 -0.01 -0.03 0.07 -0.04 2.09 2.08 2z4iB1 GLU 38 HB3 -0.01 0.02 0.21 -0.04 1.99 2.16 2z4iB1 GLU 38 HG2 -0.01 -0.04 -0.06 -0.04 2.34 2.19 2z4iB1 GLU 38 HG3 -0.02 0.04 -0.37 -0.04 2.34 1.95 2z4iB1 THR 39 H -0.03 0.78 0.54 -0.55 8.28 9.01 2z4iB1 THR 39 HA -0.06 0.39 1.24 -0.75 4.39 5.21 2z4iB1 THR 39 HB -0.06 0.12 -0.00 -0.04 4.32 4.34 2z4iB1 THR 39 HG23 -0.06 0.04 -0.27 -0.04 1.22 0.89 2z4iB1 SER 40 H -0.01 0.69 0.37 -0.55 8.46 8.97 2z4iB1 SER 40 HA -0.11 0.19 1.13 -0.75 4.49 4.94 2z4iB1 SER 40 HB2 -0.20 0.01 0.12 -0.04 3.95 3.84 2z4iB1 SER 40 HB3 -0.03 -0.09 0.05 -0.04 3.93 3.82 2z4iB1 LEU 41 H -0.20 0.38 0.18 -0.55 8.37 8.19 2z4iB1 LEU 41 HA 0.04 0.29 0.93 -0.75 4.35 4.85 2z4iB1 LEU 41 HB2 -0.21 -0.03 -0.16 -0.04 1.64 1.20 2z4iB1 LEU 41 HB3 -0.15 -0.04 -0.16 -0.04 1.64 1.25 2z4iB1 LEU 41 HG -0.29 0.02 -0.20 -0.04 1.64 1.14 2z4iB1 LEU 41 HD13 -0.78 -0.01 -0.24 -0.04 0.93 -0.14 2z4iB1 LEU 41 HD23 -0.10 0.00 -0.15 -0.04 0.89 0.60 2z4iB1 PHE 42 H 0.34 0.40 0.21 -0.55 8.34 8.74 2z4iB1 PHE 42 HA 0.10 0.43 1.07 -0.75 4.62 5.46 2z4iB1 PHE 42 HB2 0.12 -0.14 0.22 -0.04 3.15 3.30 2z4iB1 PHE 42 HB3 0.07 -0.06 0.01 -0.04 3.06 3.04 2z4iB1 PHE 42 HD2 0.06 0.20 -0.02 -0.04 7.28 7.47 2z4iB1 PHE 42 HE2 0.01 0.05 -0.12 -0.04 7.38 7.28 2z4iB1 PHE 42 HZ 0.00 -0.03 -0.08 -0.04 7.32 7.18 2z4iB1 LEU 43 H 0.11 0.85 0.31 -0.55 8.37 9.09 2z4iB1 LEU 43 HA -0.05 0.14 0.95 -0.75 4.35 4.63 2z4iB1 LEU 43 HB2 -0.20 0.03 0.20 -0.04 1.64 1.63 2z4iB1 LEU 43 HB3 -1.13 0.03 -0.03 -0.04 1.64 0.47 2z4iB1 LEU 43 HG -0.08 0.01 -0.20 -0.04 1.64 1.33 2z4iB1 LEU 43 HD13 -0.59 0.03 -0.14 -0.04 0.93 0.19 2z4iB1 LEU 43 HD23 -0.58 0.01 -0.31 -0.04 0.89 -0.02 2z4iB1 GLU 44 H 0.40 0.66 0.33 -0.55 8.60 9.45 2z4iB1 GLU 44 HA 0.20 0.07 0.65 -0.75 4.29 4.47 2z4iB1 GLU 44 HB2 0.28 -0.09 0.01 -0.04 2.09 2.25 2z4iB1 GLU 44 HB3 0.17 -0.10 0.10 -0.04 1.99 2.12 2z4iB1 GLU 44 HG2 0.26 0.16 -0.08 -0.04 2.34 2.64 2z4iB1 GLU 44 HG3 0.14 -0.03 -0.10 -0.04 2.34 2.31 2z4iB1 LYS 45 H 0.19 0.13 0.19 -0.55 8.42 8.38 2z4iB1 LYS 45 HA 0.38 0.18 0.48 -0.75 4.32 4.60 2z4iB1 ASP 46 H 0.15 0.04 -0.16 -0.55 8.40 7.88 2z4iB1 ASP 46 HA 0.03 0.12 0.41 -0.75 4.63 4.44 2z4iB1 ASP 46 HB2 0.03 0.05 0.17 -0.04 2.71 2.91 2z4iB1 ASP 46 HB3 0.06 -0.02 0.10 -0.04 2.70 2.79 2z4iB1 GLY 47 H 0.13 0.21 -1.18 -0.55 8.43 7.05 2z4iB1 GLY 47 HA2 -0.92 0.09 0.34 -0.51 4.01 3.01 2z4iB1 GLY 47 HA3 -0.35 0.06 0.50 -0.51 4.01 3.72 2z4iB1 THR 48 H 0.24 -0.07 -0.40 -0.55 8.28 7.50 2z4iB1 THR 48 HA 0.25 0.27 1.22 -0.75 4.39 5.37 2z4iB1 THR 48 HB 0.04 0.09 0.23 -0.04 4.32 4.65 2z4iB1 THR 48 HG23 0.03 0.03 -0.10 -0.04 1.22 1.13 2z4iB1 TRP 49 H -0.09 0.45 0.32 -0.55 7.97 8.11 2z4iB1 TRP 49 HA 0.21 0.19 0.95 -0.75 4.62 5.22 2z4iB1 TRP 49 HB2 0.07 0.08 0.01 -0.04 3.23 3.35 2z4iB1 TRP 49 HB3 0.10 0.01 -0.16 -0.04 3.23 3.14 2z4iB1 TRP 49 HD1 0.56 0.01 -0.53 -0.04 7.22 7.22 2z4iB1 TRP 49 HE1 0.11 0.17 -0.23 -0.04 10.20 10.20 2z4iB1 TRP 49 HE3 0.09 0.06 -0.36 -0.04 7.59 7.34 2z4iB1 TRP 49 HZ2 0.01 -0.04 -0.80 -0.04 7.44 6.57 2z4iB1 TRP 49 HZ3 0.06 0.10 -0.31 -0.04 7.13 6.93 2z4iB1 TRP 49 HH2 0.03 -0.03 -0.30 -0.04 7.19 6.85 2z4iB1 VAL 50 H 0.45 0.50 0.28 -0.55 8.24 8.92 2z4iB1 VAL 50 HA 0.13 0.24 0.96 -0.75 4.13 4.70 2z4iB1 VAL 50 HB 0.03 -0.00 0.12 -0.04 2.12 2.23 2z4iB1 VAL 50 HG13 -0.01 0.02 0.04 -0.04 0.97 0.99 2z4iB1 VAL 50 HG23 -0.01 -0.02 -0.13 -0.04 0.95 0.75 2z4iB1 ASN 52 HA -0.07 -0.10 0.45 -0.75 4.76 4.29 2z4iB1 ASN 52 HB2 0.07 -0.06 0.06 -0.04 2.88 2.91 2z4iB1 ASN 52 HB3 0.10 -0.03 0.14 -0.04 2.79 2.97 2z4iB1 ASN 52 HD21 -0.02 -0.01 -0.09 -0.04 7.03 6.87 2z4iB1 ASN 52 HD22 -0.01 -0.06 -0.04 -0.04 7.74 7.59 2z4iB1 GLU 53 H -0.47 0.67 0.42 -0.55 8.60 8.67 2z4iB1 GLU 53 HA -0.24 0.34 1.12 -0.75 4.29 4.76 2z4iB1 GLU 53 HB2 -1.74 -0.01 0.08 -0.04 2.09 0.37 2z4iB1 GLU 53 HB3 -0.56 -0.05 -0.10 -0.04 1.99 1.24 2z4iB1 GLU 53 HG2 -0.17 0.04 -0.14 -0.04 2.34 2.04 2z4iB1 GLU 53 HG3 -0.24 0.01 -0.37 -0.04 2.34 1.70 2z4iB1 ARG 54 H -0.15 0.63 0.25 -0.55 8.46 8.64 2z4iB1 ARG 54 HA -0.04 0.31 1.06 -0.75 4.34 4.92 2z4iB1 ARG 54 HB2 -0.02 -0.02 -0.06 -0.04 1.90 1.75 2z4iB1 ARG 54 HB3 -0.02 -0.02 0.15 -0.04 1.80 1.86 2z4iB1 ARG 54 HG2 0.04 -0.02 -0.32 -0.04 1.67 1.33 2z4iB1 ARG 54 HG3 0.07 0.06 -0.10 -0.04 1.67 1.66 2z4iB1 ARG 54 HD2 0.04 -0.01 -0.05 -0.04 3.22 3.16 2z4iB1 ARG 54 HD3 0.03 -0.02 -0.06 -0.04 3.22 3.13 2z4iB1 TYR 55 H 0.16 0.62 0.24 -0.55 8.29 8.76 2z4iB1 TYR 55 HA 0.09 0.07 0.54 -0.75 4.56 4.50 2z4iB1 TYR 55 HB2 0.10 0.05 0.15 -0.04 3.06 3.31 2z4iB1 TYR 55 HB3 0.07 -0.07 -0.12 -0.04 2.98 2.82 2z4iB1 TYR 55 HD2 0.14 0.10 -0.04 -0.04 7.15 7.31 2z4iB1 TYR 55 HE2 0.01 0.00 -0.11 -0.04 6.85 6.71 2z4iB1 LEU 56 H 0.15 0.88 0.37 -0.55 8.37 9.22 2z4iB1 LEU 56 HA 0.08 0.10 0.80 -0.75 4.35 4.58 2z4iB1 LEU 56 HB2 0.06 -0.05 0.04 -0.04 1.64 1.66 2z4iB1 LEU 56 HB3 0.04 -0.02 -0.04 -0.04 1.64 1.59 2z4iB1 LEU 56 HG 0.04 0.04 -0.11 -0.04 1.64 1.56 2z4iB1 LEU 56 HD13 0.02 -0.01 -0.19 -0.04 0.93 0.70 2z4iB1 LEU 56 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 2z4iB1 GLY 57 H 0.07 0.19 0.15 -0.55 8.43 8.29 2z4iB1 GLY 57 HA2 0.05 0.06 0.38 -0.51 4.01 3.99 2z4iB1 GLY 57 HA3 0.04 0.02 0.41 -0.51 4.01 3.97 2z4iB1 ALA 58 H 0.05 0.24 0.02 -0.55 8.40 8.16 2z4iB1 ALA 58 HA 0.01 0.25 0.73 -0.75 4.34 4.57 2z4iB1 ALA 58 HB3 -0.02 -0.01 -0.14 -0.04 1.41 1.21 2z4iB1 ARG 59 H -0.05 0.17 0.12 -0.55 8.46 8.15 2z4iB1 ARG 59 HA -0.01 0.21 0.59 -0.75 4.34 4.37 2z4iB1 ARG 59 HB2 -0.05 -0.04 0.06 -0.04 1.90 1.83 2z4iB1 ARG 59 HB3 -0.03 0.02 0.11 -0.04 1.80 1.85 2z4iB1 ARG 59 HG2 -0.01 0.07 -0.03 -0.04 1.67 1.66 2z4iB1 ARG 59 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 2z4iB1 ARG 59 HD2 -0.01 0.01 0.02 -0.04 3.22 3.20 2z4iB1 ARG 59 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 2z4iB1 GLU 60 H -0.17 -0.03 -0.28 -0.55 8.60 7.57 2z4iB1 GLU 60 HA -0.16 -0.02 0.30 -0.75 4.29 3.65 2z4iB1 GLU 60 HB2 -0.44 -0.03 -0.04 -0.04 2.09 1.54 2z4iB1 GLU 60 HB3 -0.27 0.10 -0.23 -0.04 1.99 1.55 2z4iB1 GLU 60 HG2 -2.01 0.04 -0.07 -0.04 2.34 0.25 2z4iB1 GLU 60 HG3 -0.47 0.02 -0.04 -0.04 2.34 1.81 2z4iB1 GLU 61 H -0.04 0.06 0.22 -0.55 8.60 8.30 2z4iB1 GLU 61 HA 0.02 0.07 0.35 -0.75 4.29 3.98 2z4iB1 PRO 62 HA 0.09 0.07 0.60 -0.51 4.44 4.68 2z4iB1 PRO 62 HB2 0.12 0.13 0.16 -0.04 2.28 2.65 2z4iB1 PRO 62 HB3 0.07 -0.01 0.11 -0.04 2.02 2.14 2z4iB1 PRO 62 HG2 0.07 0.03 -0.01 -0.04 2.03 2.08 2z4iB1 PRO 62 HG3 0.04 0.01 0.05 -0.04 2.03 2.08 2z4iB1 PRO 62 HD2 0.00 -0.02 -0.00 -0.04 3.68 3.62 2z4iB1 PRO 62 HD3 0.02 0.09 0.10 -0.04 3.65 3.82 2z4iB1 SER 63 H 0.12 0.50 0.14 -0.55 8.46 8.68 2z4iB1 SER 63 HA 0.32 0.00 0.27 -0.75 4.49 4.33 2z4iB1 SER 63 HB2 0.12 -0.08 0.11 -0.04 3.95 4.06 2z4iB1 SER 63 HB3 0.15 -0.02 0.09 -0.04 3.93 4.11 2z4iB1 SER 64 H 0.16 0.03 -0.21 -0.55 8.46 7.89 2z4iB1 SER 64 HA 0.10 0.39 1.30 -0.75 4.49 5.52 2z4iB1 SER 64 HB2 0.07 -0.08 0.07 -0.04 3.95 3.97 2z4iB1 SER 64 HB3 0.04 -0.02 -0.05 -0.04 3.93 3.85 2z4iB1 PHE 65 H -0.22 0.68 0.44 -0.55 8.34 8.69 2z4iB1 PHE 65 HA 0.05 0.05 0.65 -0.75 4.62 4.62 2z4iB1 PHE 65 HB2 0.07 -0.05 0.12 -0.04 3.15 3.25 2z4iB1 PHE 65 HB3 0.09 0.17 -0.19 -0.04 3.06 3.09 2z4iB1 PHE 65 HD2 0.05 0.08 -0.24 -0.04 7.28 7.13 2z4iB1 PHE 65 HE2 -0.43 -0.03 -0.15 -0.04 7.38 6.72 2z4iB1 PHE 65 HZ -0.12 -0.02 -0.12 -0.04 7.32 7.02 2z4iB1 ALA 66 H 0.19 0.22 0.24 -0.55 8.40 8.50 2z4iB1 ALA 66 HA -0.07 0.20 1.02 -0.75 4.34 4.74 2z4iB1 ALA 66 HB3 0.03 0.01 0.05 -0.04 1.41 1.46 2z4iB1 SER 67 H 0.15 0.37 0.31 -0.55 8.46 8.74 2z4iB1 SER 67 HA 0.20 0.09 0.67 -0.75 4.49 4.70 2z4iB1 SER 67 HB2 0.13 -0.07 0.09 -0.04 3.95 4.06 2z4iB1 SER 67 HB3 0.22 0.11 -0.05 -0.04 3.93 4.16 2z4iB1 TYR 68 H -0.20 0.19 0.32 -0.55 8.29 8.05 2z4iB1 TYR 68 HA -1.08 0.29 0.95 -0.75 4.56 3.97 2z4iB1 TYR 68 HB2 -0.40 0.13 0.23 -0.04 3.06 2.98 2z4iB1 TYR 68 HB3 -0.23 -0.05 -0.06 -0.04 2.98 2.60 2z4iB1 TYR 68 HD2 -0.18 -0.03 0.01 -0.04 7.15 6.91 2z4iB1 TYR 68 HE2 -0.09 0.02 0.02 -0.04 6.85 6.76 2z4iB1 GLY 69 H -1.50 0.47 0.37 -0.55 8.43 7.22 2z4iB1 GLY 69 HA2 -0.59 0.01 0.45 -0.51 4.01 3.37 2z4iB1 GLY 69 HA3 -0.58 0.31 0.59 -0.51 4.01 3.81 2z4iB1 THR 70 H 0.21 0.62 0.40 -0.55 8.28 8.97 2z4iB1 THR 70 HA 0.19 0.23 1.16 -0.75 4.39 5.22 2z4iB1 THR 70 HB -0.02 0.08 0.09 -0.04 4.32 4.42 2z4iB1 THR 70 HG23 -0.04 -0.02 -0.12 -0.04 1.22 1.00 2z4iB1 TRP 71 H -0.17 0.65 0.32 -0.55 7.97 8.23 2z4iB1 TRP 71 HA 0.09 0.38 1.17 -0.75 4.62 5.51 2z4iB1 TRP 71 HB2 -0.06 -0.01 -0.16 -0.04 3.23 2.96 2z4iB1 TRP 71 HB3 -0.05 -0.07 -0.21 -0.04 3.23 2.85 2z4iB1 TRP 71 HD1 0.57 -0.16 -0.53 -0.04 7.22 7.06 2z4iB1 TRP 71 HE1 0.18 0.27 -0.18 -0.04 10.20 10.43 2z4iB1 TRP 71 HE3 0.01 -0.04 -0.43 -0.04 7.59 7.10 2z4iB1 TRP 71 HZ2 0.09 0.19 -0.06 -0.04 7.44 7.62 2z4iB1 TRP 71 HZ3 0.04 -0.01 -0.04 -0.04 7.13 7.07 2z4iB1 TRP 71 HH2 0.06 -0.03 -0.03 -0.04 7.19 7.15 2z4iB1 ALA 72 H 0.19 0.51 0.29 -0.55 8.40 8.85 2z4iB1 ALA 72 HA -0.03 0.17 0.94 -0.75 4.34 4.67 2z4iB1 ALA 72 HB3 0.02 0.00 0.01 -0.04 1.41 1.40 2z4iB1 ARG 73 H 0.18 0.20 0.09 -0.55 8.46 8.38 2z4iB1 ARG 73 HA 0.15 0.12 0.82 -0.75 4.34 4.68 2z4iB1 THR 74 H 0.08 0.12 -0.12 -0.55 8.28 7.81 2z4iB1 THR 74 HA 0.05 0.01 0.32 -0.75 4.39 4.02 2z4iB1 THR 74 HB 0.06 -0.11 0.08 -0.04 4.32 4.30 2z4iB1 THR 74 HG23 0.04 0.00 0.04 -0.04 1.22 1.25 2z4iB1 ALA 75 H 0.04 -0.03 0.04 -0.55 8.40 7.90 2z4iB1 ALA 75 HA 0.03 0.14 0.46 -0.75 4.34 4.21 2z4iB1 ALA 75 HB3 0.02 -0.02 0.21 -0.04 1.41 1.58 2z4iB1 ASP 76 H 0.02 0.07 0.17 -0.55 8.40 8.12 2z4iB1 ASP 76 HA 0.02 0.11 0.48 -0.75 4.63 4.49 2z4iB1 LYS 77 H 0.03 -0.16 -0.16 -0.55 8.42 7.58 2z4iB1 LYS 77 HA 0.03 0.22 0.44 -0.75 4.32 4.26 2z4iB1 LEU 78 H 0.07 0.33 0.31 -0.55 8.37 8.54 2z4iB1 LEU 78 HA 0.08 0.14 0.78 -0.75 4.35 4.59 2z4iB1 LEU 78 HB2 -0.06 0.11 -0.22 -0.04 1.64 1.42 2z4iB1 LEU 78 HB3 -0.06 -0.09 -0.01 -0.04 1.64 1.43 2z4iB1 LEU 78 HG -0.00 0.02 -0.13 -0.04 1.64 1.49 2z4iB1 LEU 78 HD13 -0.46 -0.01 -0.20 -0.04 0.93 0.22 2z4iB1 LEU 78 HD23 -0.08 -0.02 -0.36 -0.04 0.89 0.40 2z4iB1 VAL 79 H 0.10 0.60 0.27 -0.55 8.24 8.66 2z4iB1 VAL 79 HA -0.08 0.42 1.33 -0.75 4.13 5.05 2z4iB1 VAL 79 HB 0.04 -0.07 0.17 -0.04 2.12 2.21 2z4iB1 VAL 79 HG13 -0.19 0.02 -0.11 -0.04 0.97 0.65 2z4iB1 VAL 79 HG23 0.12 -0.01 -0.10 -0.04 0.95 0.93 2z4iB1 LEU 80 H -0.19 0.71 0.34 -0.55 8.37 8.69 2z4iB1 LEU 80 HA -0.06 0.20 0.88 -0.75 4.35 4.62 2z4iB1 LEU 80 HB2 -0.30 0.00 -0.00 -0.04 1.64 1.30 2z4iB1 LEU 80 HB3 -0.54 -0.03 -0.18 -0.04 1.64 0.85 2z4iB1 LEU 80 HG -2.47 -0.01 -0.22 -0.04 1.64 -1.10 2z4iB1 LEU 80 HD13 -0.48 0.03 -0.35 -0.04 0.93 0.08 2z4iB1 LEU 80 HD23 -0.90 0.00 -0.24 -0.04 0.89 -0.29 2z4iB1 THR 81 H 0.55 0.63 0.26 -0.55 8.28 9.18 2z4iB1 THR 81 HA 0.13 0.46 1.00 -0.75 4.39 5.23 2z4iB1 THR 81 HB 0.16 -0.07 0.23 -0.04 4.32 4.60 2z4iB1 THR 81 HG23 0.05 0.04 -0.09 -0.04 1.22 1.18 2z4iB1 ASP 82 H 0.24 0.39 0.07 -0.55 8.40 8.55 2z4iB1 ASP 82 HA -0.03 0.20 0.51 -0.75 4.63 4.56 2z4iB1 ASP 82 HB2 0.01 -0.08 0.20 -0.04 2.71 2.80 2z4iB1 ASP 82 HB3 0.47 0.07 -0.05 -0.04 2.70 3.15 2z4iB1 SER 83 H -0.40 0.30 0.35 -0.55 8.46 8.16 2z4iB1 SER 83 HA -0.34 0.09 0.46 -0.75 4.49 3.95 2z4iB1 SER 83 HB2 -0.18 0.01 0.09 -0.04 3.95 3.83 2z4iB1 SER 83 HB3 -0.90 0.02 0.19 -0.04 3.93 3.20 2z4iB1 LYS 84 H -0.04 -0.03 -0.46 -0.55 8.42 7.33 2z4iB1 LYS 84 HA -0.02 0.28 0.95 -0.75 4.32 4.77 2z4iB1 GLY 85 H -0.02 0.57 -0.18 -0.55 8.43 8.25 2z4iB1 GLY 85 HA2 0.01 0.06 0.28 -0.51 4.01 3.86 2z4iB1 GLY 85 HA3 0.01 0.09 0.44 -0.51 4.01 4.05 2z4iB1 GLU 86 H 0.04 -0.08 -0.30 -0.55 8.60 7.72 2z4iB1 GLU 86 HA 0.04 0.12 0.55 -0.75 4.29 4.25 2z4iB1 LYS 87 H 0.01 0.14 0.21 -0.55 8.42 8.22 2z4iB1 LYS 87 HA -0.09 0.54 1.26 -0.75 4.32 5.28 2z4iB1 LYS 87 HB2 -0.07 -0.06 0.07 -0.04 1.87 1.77 2z4iB1 LYS 87 HB3 -0.48 0.01 0.03 -0.04 1.79 1.30 2z4iB1 LYS 87 HG2 -0.02 0.09 -0.21 -0.04 1.46 1.28 2z4iB1 LYS 87 HG3 0.01 0.02 -0.10 -0.04 1.46 1.36 2z4iB1 LYS 87 HD2 0.07 -0.04 -0.04 -0.04 1.69 1.64 2z4iB1 LYS 87 HD3 -0.05 -0.01 -0.07 -0.04 1.68 1.52 2z4iB1 LYS 87 HE2 0.02 0.02 -0.09 -0.04 2.99 2.90 2z4iB1 LYS 87 HE3 0.03 0.01 -0.04 -0.04 2.99 2.95 2z4iB1 SER 88 H -0.35 0.51 0.39 -0.55 8.46 8.46 2z4iB1 SER 88 HA -0.23 0.20 0.83 -0.75 4.49 4.53 2z4iB1 SER 88 HB2 -0.08 -0.11 -0.02 -0.04 3.95 3.69 2z4iB1 SER 88 HB3 -0.05 0.08 -0.05 -0.04 3.93 3.87 2z4iB1 TYR 89 H -0.11 0.35 0.11 -0.55 8.29 8.10 2z4iB1 TYR 89 HA 0.00 0.39 1.13 -0.75 4.56 5.32 2z4iB1 TYR 89 HB2 -0.12 -0.03 -0.12 -0.04 3.06 2.74 2z4iB1 TYR 89 HB3 -0.05 -0.03 -0.01 -0.04 2.98 2.85 2z4iB1 TYR 89 HD2 -0.06 0.07 -0.15 -0.04 7.15 6.97 2z4iB1 TYR 89 HE2 -0.02 0.06 -0.12 -0.04 6.85 6.73 2z4iB1 TYR 90 H 0.15 0.47 0.32 -0.55 8.29 8.67 2z4iB1 TYR 90 HA -0.07 0.47 0.57 -0.75 4.56 4.78 2z4iB1 TYR 90 HB2 -0.24 -0.04 -0.16 -0.04 3.06 2.58 2z4iB1 TYR 90 HB3 -0.23 -0.09 -0.17 -0.04 2.98 2.44 2z4iB1 TYR 90 HD2 -0.22 -0.01 -0.46 -0.04 7.15 6.42 2z4iB1 TYR 90 HE2 -0.24 -0.04 -0.25 -0.04 6.85 6.28 2z4iB1 ARG 91 H 0.01 0.47 0.21 -0.55 8.46 8.60 2z4iB1 ARG 91 HA 0.00 0.04 0.74 -0.75 4.34 4.37 2z4iB1 ALA 92 H -0.02 0.45 0.01 -0.55 8.40 8.30 2z4iB1 ALA 92 HA -0.09 0.11 0.51 -0.75 4.34 4.12 2z4iB1 ALA 92 HB3 -0.01 -0.02 0.12 -0.04 1.41 1.47 2z4iB1 LYS 93 H 0.04 0.29 0.07 -0.55 8.42 8.26 2z4iB1 LYS 93 HA 0.03 -0.06 0.45 -0.75 4.32 3.98 2z4iB1 GLY 94 H 0.05 0.09 0.13 -0.55 8.43 8.15 2z4iB1 GLY 94 HA2 0.05 0.03 0.36 -0.51 4.01 3.94 2z4iB1 GLY 94 HA3 0.05 0.03 0.41 -0.51 4.01 3.98 2z4iB1 ASP 95 H 0.04 0.09 0.15 -0.55 8.40 8.13 2z4iB1 ASP 95 HA 0.08 0.11 0.48 -0.75 4.63 4.54 2z4iB1 ASP 95 HB2 -0.00 -0.01 0.22 -0.04 2.71 2.87 2z4iB1 ASP 95 HB3 -0.09 0.03 0.23 -0.04 2.70 2.83 2z4iB1 ALA 96 H 0.29 0.59 -0.50 -0.55 8.40 8.24 2z4iB1 ALA 96 HA 0.36 0.03 0.60 -0.75 4.34 4.58 2z4iB1 ALA 96 HB3 0.08 0.04 -0.13 -0.04 1.41 1.36 2z4iB1 LEU 97 H -0.11 0.21 0.07 -0.55 8.37 8.00 2z4iB1 LEU 97 HA -0.25 0.27 0.73 -0.75 4.35 4.35 2z4iB1 LEU 97 HB2 -0.79 -0.03 0.02 -0.04 1.64 0.79 2z4iB1 LEU 97 HB3 -0.49 -0.00 -0.16 -0.04 1.64 0.95 2z4iB1 LEU 97 HG -0.79 -0.00 -0.22 -0.04 1.64 0.59 2z4iB1 LEU 97 HD13 -0.93 0.02 -0.29 -0.04 0.93 -0.31 2z4iB1 LEU 97 HD23 -2.40 -0.00 -0.20 -0.04 0.89 -1.75 2z4iB1 GLU 98 H -0.02 0.46 0.10 -0.55 8.60 8.60 2z4iB1 GLU 98 HA 0.01 0.27 0.77 -0.75 4.29 4.59 2z4iB1 GLU 98 HB2 -0.01 0.03 -0.09 -0.04 2.09 1.99 2z4iB1 GLU 98 HB3 -0.02 -0.01 0.12 -0.04 1.99 2.04 2z4iB1 GLU 98 HG2 -0.04 -0.02 0.05 -0.04 2.34 2.29 2z4iB1 GLU 98 HG3 -0.02 0.06 0.06 -0.04 2.34 2.40 2z4iB1 LEU 100 HA -0.09 -0.09 0.01 -0.75 4.35 3.43 2z4iB1 LEU 100 HB2 -0.05 -0.03 -0.16 -0.04 1.64 1.36 2z4iB1 LEU 100 HB3 -0.10 -0.29 -0.23 -0.04 1.64 0.98 2z4iB1 LEU 100 HG -0.09 0.24 1.13 -0.04 1.64 2.87 2z4iB1 LEU 100 HD13 -0.01 -0.03 -0.30 -0.04 0.93 0.56 2z4iB1 LEU 100 HD23 -0.05 -0.02 -0.43 -0.04 0.89 0.35 2z4iB1 ASP 101 H -0.10 0.10 0.08 -0.55 8.40 7.93 2z4iB1 ASP 101 HA -0.06 0.27 0.75 -0.75 4.63 4.83 2z4iB1 ASP 101 HB2 -0.07 0.00 0.02 -0.04 2.71 2.63 2z4iB1 ASP 101 HB3 -0.06 0.10 0.07 -0.04 2.70 2.77 2z4iB1 ARG 102 H -0.27 -0.27 0.00 -0.55 8.46 7.37 2z4iB1 ARG 102 HA -0.98 0.12 0.28 -0.75 4.34 3.01 2z4iB1 ARG 102 HB2 -0.13 0.21 0.40 -0.04 1.90 2.34 2z4iB1 ARG 102 HB3 -0.13 -0.11 -0.27 -0.04 1.80 1.24 2z4iB1 ARG 102 HG2 -0.07 0.00 -0.04 -0.04 1.67 1.52 2z4iB1 ARG 102 HG3 -0.15 -0.02 -0.36 -0.04 1.67 1.10 2z4iB1 ARG 102 HD2 -0.08 0.05 0.04 -0.04 3.22 3.18 2z4iB1 ARG 102 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 2z4iB1 GLU 103 H -0.16 0.16 0.07 -0.55 8.60 8.13 2z4iB1 GLU 103 HA -0.12 0.18 0.52 -0.75 4.29 4.12 2z4iB1 GLU 103 HB2 -0.07 0.05 0.08 -0.04 2.09 2.11 2z4iB1 GLU 103 HB3 -0.07 0.06 0.08 -0.04 1.99 2.02 2z4iB1 GLU 103 HG2 -0.08 -0.14 0.04 -0.04 2.34 2.12 2z4iB1 GLU 103 HG3 -0.06 0.07 0.01 -0.04 2.34 2.32 2z4iB1 GLY 104 H -0.19 -0.33 -0.28 -0.55 8.43 7.08 2z4iB1 GLY 104 HA2 -0.12 0.05 0.15 -0.51 4.01 3.58 2z4iB1 GLY 104 HA3 -0.08 0.25 0.74 -0.51 4.01 4.41 2z4iB1 ASN 105 H -0.08 -0.09 -0.01 -0.55 8.53 7.80 2z4iB1 ASN 105 HA -0.04 0.28 0.85 -0.75 4.76 5.10 2z4iB1 ASN 105 HB2 -0.05 -0.10 0.05 -0.04 2.88 2.73 2z4iB1 ASN 105 HB3 -0.03 0.15 -0.04 -0.04 2.79 2.82 2z4iB1 ASN 105 HD21 -0.04 0.04 -0.09 -0.04 7.03 6.91 2z4iB1 ASN 105 HD22 -0.04 -0.07 -0.06 -0.04 7.74 7.52 2z4iB1 PRO 106 HA -0.06 0.07 0.28 -0.51 4.44 4.22 2z4iB1 PRO 106 HB2 -0.03 0.10 -0.07 -0.04 2.28 2.25 2z4iB1 PRO 106 HB3 -0.03 0.03 0.04 -0.04 2.02 2.02 2z4iB1 PRO 106 HG2 -0.02 0.01 0.05 -0.04 2.03 2.02 2z4iB1 PRO 106 HG3 -0.02 0.04 0.05 -0.04 2.03 2.05 2z4iB1 PRO 106 HD2 -0.03 0.04 0.22 -0.04 3.68 3.87 2z4iB1 PRO 106 HD3 -0.03 0.18 0.15 -0.04 3.65 3.91 2z4iB1 ILE 107 H -0.06 0.18 0.16 -0.55 8.25 7.98 2z4iB1 ILE 107 HA -0.03 0.06 0.59 -0.75 4.18 4.05 2z4iB1 ILE 107 HB -0.03 -0.02 0.05 -0.04 1.89 1.85 2z4iB1 ILE 107 HG12 -0.03 -0.02 -0.28 -0.04 1.49 1.12 2z4iB1 ILE 107 HG13 -0.01 0.01 -0.29 -0.04 1.21 0.87 2z4iB1 ILE 107 HG23 -0.07 -0.02 0.05 -0.04 0.93 0.85 2z4iB1 ILE 107 HD13 -0.01 -0.00 -0.04 -0.04 0.88 0.78 2z4iB1 GLU 108 H -0.01 0.24 0.20 -0.55 8.60 8.49 2z4iB1 GLU 108 HA -0.00 0.09 0.56 -0.75 4.29 4.19 2z4iB1 GLU 108 HB2 0.01 0.00 0.09 -0.04 2.09 2.15 2z4iB1 GLU 108 HB3 -0.01 0.10 -0.38 -0.04 1.99 1.67 2z4iB1 GLU 108 HG2 -0.00 -0.00 -0.07 -0.04 2.34 2.22 2z4iB1 GLU 108 HG3 0.01 0.00 -0.24 -0.04 2.34 2.08 2z4iB1 SER 109 H 0.02 0.16 0.14 -0.55 8.46 8.24 2z4iB1 SER 109 HA 0.03 0.21 0.96 -0.75 4.49 4.93 2z4iB1 SER 109 HB2 0.04 0.02 -0.01 -0.04 3.95 3.96 2z4iB1 SER 109 HB3 0.05 0.01 0.11 -0.04 3.93 4.07 2z4iB1 GLN 110 H 0.06 0.20 0.17 -0.55 8.47 8.35 2z4iB1 GLN 110 HA 0.09 0.16 0.90 -0.75 4.36 4.76 2z4iB1 GLN 110 HB2 0.04 0.02 -0.03 -0.04 2.15 2.13 2z4iB1 GLN 110 HB3 0.04 -0.00 0.10 -0.04 2.02 2.11 2z4iB1 GLN 110 HG2 0.05 -0.01 -0.26 -0.04 2.40 2.14 2z4iB1 GLN 110 HG3 0.05 0.02 -0.01 -0.04 2.39 2.42 2z4iB1 GLN 110 HE21 0.00 -0.00 -0.05 -0.04 6.97 6.88 2z4iB1 GLN 110 HE22 0.00 -0.02 -0.12 -0.04 7.69 7.51 2z4iB1 PHE 111 H 0.22 0.21 0.11 -0.55 8.34 8.33 2z4iB1 PHE 111 HA 0.03 0.18 0.97 -0.75 4.62 5.05 2z4iB1 PHE 111 HB2 0.02 0.03 -0.08 -0.04 3.15 3.07 2z4iB1 PHE 111 HB3 0.04 -0.03 0.11 -0.04 3.06 3.15 2z4iB1 PHE 111 HD2 -0.04 -0.02 -0.04 -0.04 7.28 7.13 2z4iB1 PHE 111 HE2 -0.20 -0.03 -0.03 -0.04 7.38 7.08 2z4iB1 PHE 111 HZ -0.10 -0.01 0.01 -0.04 7.32 7.17 2z4iB1 ASN 112 H -0.27 0.19 0.09 -0.55 8.53 7.99 2z4iB1 ASN 112 HA -0.06 0.07 0.63 -0.75 4.76 4.65 2z4iB1 ASN 112 HB2 -0.17 0.02 0.09 -0.04 2.88 2.77 2z4iB1 ASN 112 HB3 -0.11 0.05 -0.11 -0.04 2.79 2.59 2z4iB1 ASN 112 HD21 -0.03 -0.01 -0.03 -0.04 7.03 6.93 2z4iB1 ASN 112 HD22 -0.05 0.02 -0.03 -0.04 7.74 7.64 2z4iB1 TYR 113 H 0.19 0.12 0.15 -0.55 8.29 8.20 2z4iB1 TYR 113 HA -0.23 0.08 0.50 -0.75 4.56 4.16 2z4iB1 TYR 113 HB2 -0.06 -0.03 0.22 -0.04 3.06 3.14 2z4iB1 TYR 113 HB3 -0.04 0.00 0.04 -0.04 2.98 2.95 2z4iB1 TYR 113 HD2 -0.03 -0.02 0.03 -0.04 7.15 7.08 2z4iB1 TYR 113 HE2 0.09 0.02 0.02 -0.04 6.85 6.93 2z4iB1 THR 114 H -0.18 0.30 0.26 -0.55 8.28 8.11 2z4iB1 THR 114 HA -0.02 0.10 0.87 -0.75 4.39 4.59 2z4iB1 THR 114 HB -0.06 0.01 -0.16 -0.04 4.32 4.07 2z4iB1 THR 114 HG23 -0.17 0.05 -0.14 -0.04 1.22 0.92 2z4iB1 LEU 115 H -0.01 0.13 0.15 -0.55 8.37 8.10 2z4iB1 LEU 115 HA 0.00 0.18 0.85 -0.75 4.35 4.62 2z4iB1 LEU 115 HB2 0.00 -0.01 0.01 -0.04 1.64 1.60 2z4iB1 LEU 115 HB3 0.01 0.04 0.07 -0.04 1.64 1.72 2z4iB1 LEU 115 HG 0.01 -0.04 -0.08 -0.04 1.64 1.50 2z4iB1 LEU 115 HD13 0.01 0.00 -0.02 -0.04 0.93 0.89 2z4iB1 LEU 115 HD23 0.01 0.03 -0.12 -0.04 0.89 0.77 2z4iB1 GLU 116 H 0.01 0.16 0.16 -0.55 8.60 8.38 2z4iB1 GLU 116 HA 0.00 0.14 0.80 -0.75 4.29 4.48 2z4iB1 GLU 116 HB2 0.01 0.03 -0.02 -0.04 2.09 2.07 2z4iB1 GLU 116 HB3 0.01 -0.03 0.07 -0.04 1.99 2.00 2z4iB1 GLU 116 HG2 0.01 -0.00 -0.05 -0.04 2.34 2.26 2z4iB1 GLU 116 HG3 0.00 0.13 -0.23 -0.04 2.34 2.20 2z4iB1 ALA 117 H -0.00 0.16 0.13 -0.55 8.40 8.14 2z4iB1 ALA 117 HA 0.00 0.03 0.45 -0.75 4.34 4.07 2z4iB1 ALA 117 HB3 -0.00 0.02 0.07 -0.04 1.41 1.45 2z4iB1 ALA 118 H 0.00 0.15 0.14 -0.55 8.40 8.15 2z4iB1 ALA 118 HA 0.00 0.15 0.63 -0.75 4.34 4.37 2z4iB1 ALA 118 HB3 0.00 0.00 0.14 -0.04 1.41 1.52 2z4iB1 GLN 119 H 0.00 0.40 -0.02 -0.55 8.47 8.30 2z4iB1 GLN 119 HA 0.00 0.13 1.04 -0.75 4.36 4.78 2z4iB1 GLN 119 HB2 0.00 0.06 -0.09 -0.04 2.15 2.08 2z4iB1 GLN 119 HB3 -0.00 -0.05 -0.13 -0.04 2.02 1.80 2z4iB1 GLN 119 HG2 -0.00 -0.00 -0.08 -0.04 2.40 2.28 2z4iB1 GLN 119 HG3 -0.00 0.08 0.12 -0.04 2.39 2.54 2z4iB1 GLN 119 HE21 -0.01 -0.00 -0.03 -0.04 6.97 6.89 2z4iB1 GLN 119 HE22 -0.00 -0.07 -0.06 -0.04 7.69 7.52 2z4iB1 SER 120 H 0.00 0.13 0.07 -0.55 8.46 8.12 2z4iB1 SER 120 HA 0.00 -0.02 0.31 -0.75 4.49 4.02 2z4iB1 SER 120 HB2 0.01 0.01 0.02 -0.04 3.95 3.94 2z4iB1 SER 120 HB3 0.00 -0.01 0.12 -0.04 3.93 4.00 2z4iB1 SER 121 H 0.00 0.14 0.16 -0.55 8.46 8.22 2z4iB1 SER 121 HA 0.02 -0.11 0.38 -0.75 4.49 4.03 2z4iB1 SER 121 HB2 0.02 -0.03 0.13 -0.04 3.95 4.03 2z4iB1 SER 121 HB3 0.01 0.28 0.37 -0.04 3.93 4.56 2z4iB1 LEU 122 H 0.03 0.02 0.12 -0.55 8.37 7.99 2z4iB1 LEU 122 HA 0.01 0.03 0.45 -0.75 4.35 4.08 2z4iB1 LEU 122 HB2 0.08 -0.02 -0.01 -0.04 1.64 1.64 2z4iB1 LEU 122 HB3 0.08 0.17 0.05 -0.04 1.64 1.90 2z4iB1 LEU 122 HG -0.04 0.02 0.03 -0.04 1.64 1.60 2z4iB1 LEU 122 HD13 -0.00 -0.02 -0.05 -0.04 0.93 0.81 2z4iB1 LEU 122 HD23 0.05 -0.02 -0.09 -0.04 0.89 0.78 2z4iB1 PRO 123 HA -0.01 0.09 0.37 -0.51 4.44 4.38 2z4iB1 PRO 123 HB2 0.04 0.06 -0.07 -0.04 2.28 2.27 2z4iB1 PRO 123 HB3 0.00 0.04 0.08 -0.04 2.02 2.11 2z4iB1 PRO 123 HG2 0.01 0.00 0.07 -0.04 2.03 2.08 2z4iB1 PRO 123 HG3 0.00 0.03 0.09 -0.04 2.03 2.11 2z4iB1 PRO 123 HD2 0.03 0.06 0.19 -0.04 3.68 3.91 2z4iB1 PRO 123 HD3 0.00 0.05 0.22 -0.04 3.65 3.89 2z4iB1 THR 125 HA -0.06 -0.03 0.29 -0.75 4.39 3.83 2z4iB1 THR 125 HB 0.00 -0.03 0.05 -0.04 4.32 4.29 2z4iB1 THR 125 HG23 -0.01 0.03 -0.08 -0.04 1.22 1.12 2z4iB1 PRO 126 HA 0.07 0.24 0.18 -0.51 4.44 4.42 2z4iB1 PRO 126 HB2 0.01 -0.03 -0.00 -0.04 2.28 2.21 2z4iB1 PRO 126 HB3 0.04 0.01 -0.04 -0.04 2.02 1.99 2z4iB1 PRO 126 HG2 -0.01 0.02 0.05 -0.04 2.03 2.05 2z4iB1 PRO 126 HG3 -0.01 0.00 0.03 -0.04 2.03 2.01 2z4iB1 PRO 126 HD2 -0.04 0.06 0.16 -0.04 3.68 3.83 2z4iB1 PRO 126 HD3 -0.06 0.12 0.08 -0.04 3.65 3.75 2z4iB1 THR 128 HA -0.02 -0.15 0.23 -0.75 4.39 3.70 2z4iB1 THR 128 HB 0.02 -0.00 0.08 -0.04 4.32 4.37 2z4iB1 THR 128 HG23 0.02 -0.02 -0.24 -0.04 1.22 0.94 2z4iB1 LEU 129 H -0.01 0.42 0.20 -0.55 8.37 8.44 2z4iB1 LEU 129 HA 0.10 0.16 0.83 -0.75 4.35 4.68 2z4iB1 LEU 129 HB2 -0.13 0.08 0.01 -0.04 1.64 1.56 2z4iB1 LEU 129 HB3 0.24 -0.14 0.05 -0.04 1.64 1.75 2z4iB1 LEU 129 HG 0.07 0.18 -0.05 -0.04 1.64 1.79 2z4iB1 LEU 129 HD13 -0.12 -0.04 -0.24 -0.04 0.93 0.49 2z4iB1 LEU 129 HD23 0.00 -0.03 -0.09 -0.04 0.89 0.73 2z4iB1 ARG 130 H 0.27 0.19 0.17 -0.55 8.46 8.54 2z4iB1 ARG 130 HA 0.20 0.49 0.98 -0.75 4.34 5.25 2z4iB1 ARG 130 HB2 0.09 0.05 0.01 -0.04 1.90 2.00 2z4iB1 ARG 130 HB3 0.10 0.05 0.00 -0.04 1.80 1.90 2z4iB1 ARG 130 HG2 0.10 -0.11 -0.02 -0.04 1.67 1.60 2z4iB1 ARG 130 HG3 0.07 -0.04 0.06 -0.04 1.67 1.71 2z4iB1 ARG 130 HD2 0.05 -0.00 -0.06 -0.04 3.22 3.16 2z4iB1 ARG 130 HD3 0.04 0.08 -0.07 -0.04 3.22 3.23 2z4iB1 GLY 131 H 0.03 0.69 0.31 -0.55 8.43 8.91 2z4iB1 GLY 131 HA2 -0.18 0.02 0.56 -0.51 4.01 3.90 2z4iB1 GLY 131 HA3 -0.79 0.16 0.35 -0.51 4.01 3.22 2z4iB1 TYR 133 HA 0.06 0.07 0.41 -0.75 4.56 4.35 2z4iB1 TYR 133 HB2 0.15 -0.06 -0.05 -0.04 3.06 3.05 2z4iB1 TYR 133 HB3 0.21 0.05 0.17 -0.04 2.98 3.37 2z4iB1 TYR 133 HD2 -0.14 -0.01 -0.11 -0.04 7.15 6.85 2z4iB1 TYR 133 HE2 -0.06 0.01 -0.15 -0.04 6.85 6.61 2z4iB1 PHE 134 H -0.43 0.45 0.21 -0.55 8.34 8.03 2z4iB1 PHE 134 HA -0.42 0.14 0.86 -0.75 4.62 4.45 2z4iB1 PHE 134 HB2 -0.08 0.01 -0.16 -0.04 3.15 2.88 2z4iB1 PHE 134 HB3 -0.13 -0.06 0.09 -0.04 3.06 2.91 2z4iB1 PHE 134 HD2 0.04 -0.00 -0.12 -0.04 7.28 7.15 2z4iB1 PHE 134 HE2 0.03 -0.04 -0.30 -0.04 7.38 7.02 2z4iB1 PHE 134 HZ 0.01 -0.02 -0.10 -0.04 7.32 7.18 2z4iB1 TYR 135 H -0.62 0.23 0.02 -0.55 8.29 7.36 2z4iB1 TYR 135 HA -0.38 0.43 0.89 -0.75 4.56 4.75 2z4iB1 TYR 135 HB2 -0.29 -0.02 -0.08 -0.04 3.06 2.63 2z4iB1 TYR 135 HB3 0.19 0.03 0.06 -0.04 2.98 3.21 2z4iB1 TYR 135 HD2 -0.00 0.07 -0.30 -0.04 7.15 6.88 2z4iB1 TYR 135 HE2 0.01 0.02 -0.26 -0.04 6.85 6.57 2z4iB1 ALA 137 HA -0.12 -0.03 0.17 -0.75 4.34 3.61 2z4iB1 ALA 137 HB3 -0.07 -0.00 0.07 -0.04 1.41 1.37 2z4iB1 ASP 138 H -0.42 0.16 0.04 -0.55 8.40 7.63 2z4iB1 ASP 138 HA 0.08 -0.04 0.27 -0.75 4.63 4.17 2z4iB1 ASP 138 HB2 0.01 0.15 -0.16 -0.04 2.71 2.67 2z4iB1 ASP 138 HB3 0.10 -0.02 0.21 -0.04 2.70 2.94 2z4iB1 ALA 139 H -0.34 0.18 -0.26 -0.55 8.40 7.44 2z4iB1 ALA 139 HA 0.11 0.10 0.77 -0.75 4.34 4.57 2z4iB1 ALA 139 HB3 -0.00 0.02 -0.08 -0.04 1.41 1.30 2z4iB1 ALA 140 H 0.12 0.28 0.14 -0.55 8.40 8.40 2z4iB1 ALA 140 HA -0.05 0.33 1.14 -0.75 4.34 5.01 2z4iB1 ALA 140 HB3 -0.00 0.01 -0.06 -0.04 1.41 1.32 2z4iB1 THR 141 H -0.14 0.37 0.31 -0.55 8.28 8.27 2z4iB1 THR 141 HA 0.11 0.43 0.69 -0.75 4.39 4.87 2z4iB1 THR 141 HB 0.07 -0.09 0.02 -0.04 4.32 4.28 2z4iB1 THR 141 HG23 0.07 -0.01 -0.26 -0.04 1.22 0.98 2z4iB1 PHE 142 H 0.22 0.54 0.27 -0.55 8.34 8.82 2z4iB1 PHE 142 HA 0.09 0.13 0.83 -0.75 4.62 4.92 2z4iB1 PHE 142 HB2 0.16 0.10 -0.28 -0.04 3.15 3.09 2z4iB1 PHE 142 HB3 0.18 -0.07 0.03 -0.04 3.06 3.16 2z4iB1 PHE 142 HD2 0.23 0.01 -0.23 -0.04 7.28 7.24 2z4iB1 PHE 142 HE2 0.05 -0.02 -0.21 -0.04 7.38 7.17 2z4iB1 PHE 142 HZ 0.02 -0.12 -0.36 -0.04 7.32 6.83 2z4iB1 THR 143 H -0.36 0.27 0.15 -0.55 8.28 7.79 2z4iB1 THR 143 HA -0.14 0.30 0.94 -0.75 4.39 4.74 2z4iB1 THR 143 HB -0.17 -0.05 0.13 -0.04 4.32 4.19 2z4iB1 THR 143 HG23 -0.10 0.02 -0.24 -0.04 1.22 0.85 2z4iB1 ASP 144 H -0.06 0.78 0.20 -0.55 8.40 8.78 2z4iB1 ASP 144 HA -0.03 0.11 0.56 -0.75 4.63 4.52 2z4iB1 ASP 144 HB2 0.46 0.12 0.06 -0.04 2.71 3.31 2z4iB1 ASP 144 HB3 0.13 -0.10 0.20 -0.04 2.70 2.90 2z4iB1 CYS 145 H -0.01 0.62 0.53 -0.55 8.50 9.10 2z4iB1 CYS 145 HA -0.02 0.05 0.45 -0.75 4.58 4.30 2z4iB1 CYS 145 HB2 0.03 0.18 0.20 -0.04 2.97 3.34 2z4iB1 CYS 145 HB3 0.01 0.02 0.10 -0.04 2.97 3.06 2z4iB1 ALA 146 H 0.08 -0.04 -0.28 -0.55 8.40 7.61 2z4iB1 ALA 146 HA 0.04 0.23 0.82 -0.75 4.34 4.68 2z4iB1 ALA 146 HB3 0.08 0.01 0.06 -0.04 1.41 1.52 2z4iB1 THR 147 H 0.09 -0.03 0.02 -0.55 8.28 7.81 2z4iB1 THR 147 HA 0.04 0.31 0.95 -0.75 4.39 4.94 2z4iB1 THR 147 HB 0.07 0.04 0.14 -0.04 4.32 4.52 2z4iB1 THR 147 HG23 0.12 0.01 -0.05 -0.04 1.22 1.26 2z4iB1 GLY 148 H 0.01 0.48 -0.04 -0.55 8.43 8.33 2z4iB1 GLY 148 HA2 -0.04 0.08 0.28 -0.51 4.01 3.81 2z4iB1 GLY 148 HA3 -0.03 0.04 0.35 -0.51 4.01 3.86 2z4iB1 LYS 149 H -0.06 -0.14 -0.62 -0.55 8.42 7.05 2z4iB1 LYS 149 HA -0.16 0.14 0.61 -0.75 4.32 4.17 2z4iB1 LYS 149 HB2 -0.23 -0.11 0.01 -0.04 1.87 1.50 2z4iB1 LYS 149 HB3 -0.53 0.05 -0.02 -0.04 1.79 1.25 2z4iB1 LYS 149 HG2 -0.02 0.17 -0.05 -0.04 1.46 1.53 2z4iB1 LYS 149 HG3 0.05 -0.02 -0.00 -0.04 1.46 1.45 2z4iB1 LYS 149 HD2 -0.05 -0.01 0.03 -0.04 1.69 1.62 2z4iB1 LYS 149 HD3 -0.07 0.04 0.02 -0.04 1.68 1.64 2z4iB1 LYS 149 HE2 0.01 0.05 0.00 -0.04 2.99 3.01 2z4iB1 LYS 149 HE3 0.03 -0.02 0.01 -0.04 2.99 2.96 2z4iB1 ARG 150 H -0.28 0.18 0.18 -0.55 8.46 8.00 2z4iB1 ARG 150 HA -0.19 0.34 1.25 -0.75 4.34 4.98 2z4iB1 ARG 150 HB2 -0.10 0.00 -0.01 -0.04 1.90 1.75 2z4iB1 ARG 150 HB3 -0.08 -0.03 0.15 -0.04 1.80 1.80 2z4iB1 ARG 150 HG2 0.01 0.03 -0.19 -0.04 1.67 1.48 2z4iB1 ARG 150 HG3 -0.04 -0.05 -0.26 -0.04 1.67 1.27 2z4iB1 ARG 150 HD2 -0.01 0.01 -0.10 -0.04 3.22 3.08 2z4iB1 ARG 150 HD3 -0.04 -0.01 -0.06 -0.04 3.22 3.07 2z4iB1 PHE 151 H 0.12 1.06 0.37 -0.55 8.34 9.34 2z4iB1 PHE 151 HA 0.13 0.26 0.87 -0.75 4.62 5.13 2z4iB1 PHE 151 HB2 0.15 -0.01 0.03 -0.04 3.15 3.28 2z4iB1 PHE 151 HB3 0.12 0.02 0.02 -0.04 3.06 3.18 2z4iB1 PHE 151 HD2 0.25 0.04 -0.11 -0.04 7.28 7.42 2z4iB1 PHE 151 HE2 0.20 -0.02 -0.09 -0.04 7.38 7.43 2z4iB1 PHE 151 HZ 0.17 -0.01 -0.08 -0.04 7.32 7.36 2z4iB1 VAL 153 HA 0.00 -0.20 0.22 -0.75 4.13 3.39 2z4iB1 VAL 153 HB 0.20 -0.08 -0.12 -0.04 2.12 2.08 2z4iB1 VAL 153 HG13 0.05 0.05 -0.18 -0.04 0.97 0.86 2z4iB1 VAL 153 HG23 0.25 -0.02 -0.30 -0.04 0.95 0.84 2z4iB1 ALA 154 H -0.05 0.77 0.25 -0.55 8.40 8.82 2z4iB1 ALA 154 HA 0.01 -0.01 0.40 -0.75 4.34 3.99 2z4iB1 ALA 154 HB3 -0.05 -0.02 0.03 -0.04 1.41 1.33 2z4iB1 ASN 155 H 0.02 0.08 0.17 -0.55 8.53 8.25 2z4iB1 ASN 155 HA 0.02 0.08 0.47 -0.75 4.76 4.57 2z4iB1 ASN 155 HB2 0.03 -0.03 0.14 -0.04 2.88 2.97 2z4iB1 ASN 155 HB3 0.02 -0.08 -0.04 -0.04 2.79 2.65 2z4iB1 ASN 155 HD21 0.23 0.26 -0.19 -0.04 7.03 7.29 2z4iB1 ASN 155 HD22 0.10 -0.13 -0.07 -0.04 7.74 7.60 2z4iB1 ASN 156 H -0.06 0.23 0.08 -0.55 8.53 8.24 2z4iB1 ASN 156 HA -0.03 0.06 0.60 -0.75 4.76 4.63 2z4iB1 ASN 156 HB2 -0.04 0.21 -0.20 -0.04 2.88 2.82 2z4iB1 ASN 156 HB3 -0.04 0.08 -0.02 -0.04 2.79 2.78 2z4iB1 ASN 156 HD21 -0.04 -0.03 -0.05 -0.04 7.03 6.87 2z4iB1 ASN 156 HD22 -0.04 0.14 -0.03 -0.04 7.74 7.77 2z4iB1 ALA 157 H -0.03 0.20 0.09 -0.55 8.40 8.12 2z4iB1 ALA 157 HA -0.08 0.12 0.42 -0.75 4.34 4.05 2z4iB1 ALA 157 HB3 -0.02 0.03 0.06 -0.04 1.41 1.44 2z4iB1 GLU 158 H -0.03 0.12 -0.02 -0.55 8.60 8.14 2z4iB1 GLU 158 HA -0.02 0.06 0.36 -0.75 4.29 3.95 2z4iB1 LEU 159 H -0.03 0.04 -0.38 -0.55 8.37 7.45 2z4iB1 LEU 159 HA 0.04 0.13 0.35 -0.75 4.35 4.11 2z4iB1 LEU 159 HB2 -0.06 0.00 0.04 -0.04 1.64 1.58 2z4iB1 LEU 159 HB3 -0.04 0.09 0.06 -0.04 1.64 1.71 2z4iB1 LEU 159 HG -0.25 -0.03 -0.28 -0.04 1.64 1.04 2z4iB1 LEU 159 HD13 -0.20 0.01 -0.02 -0.04 0.93 0.69 2z4iB1 LEU 159 HD23 -0.17 0.01 -0.10 -0.04 0.89 0.59 2z4iB1 GLU 160 H -0.06 0.46 -0.05 -0.55 8.60 8.40 2z4iB1 GLU 160 HA 0.13 0.02 0.34 -0.75 4.29 4.02 2z4iB1 GLU 160 HB2 -0.23 0.00 0.11 -0.04 2.09 1.93 2z4iB1 GLU 160 HB3 -0.49 -0.03 0.01 -0.04 1.99 1.44 2z4iB1 GLU 160 HG2 -0.72 -0.02 -0.04 -0.04 2.34 1.53 2z4iB1 GLU 160 HG3 -0.13 0.04 0.08 -0.04 2.34 2.29 2z4iB1 ARG 161 H -0.03 0.59 -0.28 -0.55 8.46 8.18 2z4iB1 ARG 161 HA -0.03 0.02 0.42 -0.75 4.34 3.99 2z4iB1 ARG 161 HB2 -0.03 0.06 0.19 -0.04 1.90 2.09 2z4iB1 ARG 161 HB3 -0.03 -0.04 0.01 -0.04 1.80 1.70 2z4iB1 ARG 161 HG2 -0.02 -0.05 -0.02 -0.04 1.67 1.55 2z4iB1 ARG 161 HG3 -0.03 0.21 -0.12 -0.04 1.67 1.70 2z4iB1 ARG 161 HD2 -0.02 0.01 -0.01 -0.04 3.22 3.16 2z4iB1 ARG 161 HD3 -0.02 -0.00 -0.03 -0.04 3.22 3.13 2z4iB1 SER 162 H -0.03 0.46 0.04 -0.55 8.46 8.38 2z4iB1 SER 162 HA -0.11 -0.03 0.36 -0.75 4.49 3.95 2z4iB1 SER 162 HB2 0.10 0.15 0.10 -0.04 3.95 4.25 2z4iB1 SER 162 HB3 0.04 -0.07 0.05 -0.04 3.93 3.91 2z4iB1 TYR 163 H -0.22 0.46 -0.33 -0.55 8.29 7.65 2z4iB1 TYR 163 HA -1.44 -0.01 0.36 -0.75 4.56 2.72 2z4iB1 TYR 163 HB2 -0.08 -0.01 0.00 -0.04 3.06 2.93 2z4iB1 TYR 163 HB3 -0.03 0.10 0.12 -0.04 2.98 3.14 2z4iB1 TYR 163 HD2 0.07 -0.00 0.00 -0.04 7.15 7.18 2z4iB1 TYR 163 HE2 0.03 0.15 0.03 -0.04 6.85 7.02 2z4iB1 LEU 164 H -0.12 0.52 -0.01 -0.55 8.37 8.21 2z4iB1 LEU 164 HA -0.56 -0.00 0.38 -0.75 4.35 3.42 2z4iB1 LEU 164 HB2 -0.10 0.10 0.20 -0.04 1.64 1.80 2z4iB1 LEU 164 HB3 -0.14 -0.06 0.02 -0.04 1.64 1.43 2z4iB1 LEU 164 HG 0.07 0.11 0.12 -0.04 1.64 1.89 2z4iB1 LEU 164 HD13 0.05 -0.04 -0.01 -0.04 0.93 0.89 2z4iB1 LEU 164 HD23 -0.26 -0.01 0.00 -0.04 0.89 0.58 2z4iB1 ALA 165 H -0.20 0.43 -0.35 -0.55 8.40 7.73 2z4iB1 ALA 165 HA -0.12 -0.04 0.43 -0.75 4.34 3.85 2z4iB1 ALA 165 HB3 -0.11 -0.03 0.08 -0.04 1.41 1.32 2z4iB1 ALA 166 H -0.26 0.67 0.09 -0.55 8.40 8.36 2z4iB1 ALA 166 HA -0.08 -0.09 0.44 -0.75 4.34 3.85 2z4iB1 ALA 166 HB3 -0.13 -0.05 0.10 -0.04 1.41 1.29 2z4iB1 ARG 167 H -0.29 0.59 0.03 -0.55 8.46 8.23 2z4iB1 ARG 167 HA -0.05 -0.05 0.49 -0.75 4.34 3.97 2z4iB1 ARG 167 HB2 -0.12 -0.06 0.20 -0.04 1.90 1.88 2z4iB1 ARG 167 HB3 -0.22 -0.02 0.11 -0.04 1.80 1.64 2z4iB1 ARG 167 HG2 -0.92 -0.12 -0.07 -0.04 1.67 0.51 2z4iB1 ARG 167 HG3 -0.36 0.26 0.00 -0.04 1.67 1.54 2z4iB1 ARG 167 HD2 -0.25 -0.06 -0.03 -0.04 3.22 2.84 2z4iB1 ARG 167 HD3 -0.17 0.11 -0.13 -0.04 3.22 3.00 2z4iB1 GLY 168 H -0.07 0.02 0.18 -0.55 8.43 8.01 2z4iB1 GLY 168 HA2 -0.22 0.29 0.77 -0.51 4.01 4.34 2z4iB1 GLY 168 HA3 -0.11 -0.15 0.47 -0.51 4.01 3.72 2z4iB1 HIS 169 H -0.05 0.10 0.16 -0.55 8.41 8.07 2z4iB1 HIS 169 HA -0.03 0.23 0.67 -0.75 4.63 4.75 2z4iB1 HIS 169 HB2 -0.01 -0.04 0.10 -0.04 3.26 3.27 2z4iB1 HIS 169 HB3 -0.01 -0.01 0.18 -0.04 3.20 3.32 2z4iB1 HIS 169 HD2 -0.01 -0.03 0.04 -0.04 6.97 6.93 2z4iB1 HIS 169 HE1 -0.02 -0.00 -0.01 -0.04 7.75 7.67 2z4iB1 SER 170 H 0.00 0.01 -0.34 -0.55 8.46 7.59 2z4iB1 SER 170 HA 0.05 0.19 0.97 -0.75 4.49 4.94 2z4iB1 SER 170 HB2 0.05 -0.03 -0.03 -0.04 3.95 3.89 2z4iB1 SER 170 HB3 0.04 0.00 0.05 -0.04 3.93 3.97 2z4iB1 GLU 171 H 0.07 0.13 0.07 -0.55 8.60 8.33 2z4iB1 GLU 171 HA 0.15 0.17 0.49 -0.75 4.29 4.35 2z4iB1 LYS 172 H 0.17 0.56 0.05 -0.55 8.42 8.64 2z4iB1 LYS 172 HA 0.10 0.15 0.88 -0.75 4.32 4.70 2z4iB1 PRO 173 HA 0.52 0.17 0.52 -0.51 4.44 5.15 2z4iB1 PRO 173 HB2 0.06 0.03 -0.11 -0.04 2.28 2.23 2z4iB1 PRO 173 HB3 0.07 -0.03 -0.03 -0.04 2.02 1.99 2z4iB1 PRO 173 HG2 -0.03 -0.01 0.02 -0.04 2.03 1.98 2z4iB1 PRO 173 HG3 -0.20 -0.01 0.02 -0.04 2.03 1.80 2z4iB1 PRO 173 HD2 -0.10 0.06 0.25 -0.04 3.68 3.85 2z4iB1 PRO 173 HD3 -0.57 0.12 0.09 -0.04 3.65 3.25 2z4iB1 VAL 174 H 0.31 0.75 0.34 -0.55 8.24 9.08 2z4iB1 VAL 174 HA 0.20 0.10 0.89 -0.75 4.13 4.58 2z4iB1 VAL 174 HB 0.55 -0.03 0.05 -0.04 2.12 2.66 2z4iB1 VAL 174 HG13 0.30 0.02 -0.25 -0.04 0.97 0.99 2z4iB1 VAL 174 HG23 0.24 0.03 -0.16 -0.04 0.95 1.02 2z4iB1 LEU 175 H 0.17 0.19 0.08 -0.55 8.37 8.26 2z4iB1 LEU 175 HA 0.08 0.25 0.43 -0.75 4.35 4.36 2z4iB1 LEU 175 HB2 0.10 -0.11 0.00 -0.04 1.64 1.59 2z4iB1 LEU 175 HB3 0.20 0.15 0.07 -0.04 1.64 2.02 2z4iB1 LEU 175 HG 0.17 0.05 -0.31 -0.04 1.64 1.50 2z4iB1 LEU 175 HD13 0.03 -0.03 -0.13 -0.04 0.93 0.76 2z4iB1 LEU 175 HD23 0.11 -0.02 -0.16 -0.04 0.89 0.78 2z4iB1 LEU 176 H 0.04 0.66 0.48 -0.55 8.37 9.01 2z4iB1 LEU 176 HA -0.22 0.24 1.03 -0.75 4.35 4.65 2z4iB1 LEU 176 HB2 -0.65 0.05 -0.09 -0.04 1.64 0.91 2z4iB1 LEU 176 HB3 0.01 0.06 0.01 -0.04 1.64 1.68 2z4iB1 LEU 176 HG -0.17 -0.11 -0.51 -0.04 1.64 0.80 2z4iB1 LEU 176 HD13 -1.05 0.01 -0.17 -0.04 0.93 -0.32 2z4iB1 LEU 176 HD23 -0.57 -0.00 -0.17 -0.04 0.89 0.11 2z4iB1 SER 177 H -0.18 0.75 0.36 -0.55 8.46 8.85 2z4iB1 SER 177 HA 0.07 0.24 1.17 -0.75 4.49 5.21 2z4iB1 SER 177 HB2 0.16 0.01 0.04 -0.04 3.95 4.11 2z4iB1 SER 177 HB3 0.08 -0.00 0.22 -0.04 3.93 4.19 2z4iB1 VAL 178 H -0.01 0.72 0.26 -0.55 8.24 8.66 2z4iB1 VAL 178 HA -0.09 0.02 0.69 -0.75 4.13 4.00 2z4iB1 VAL 178 HB -0.22 0.02 -0.32 -0.04 2.12 1.56 2z4iB1 VAL 178 HG13 -0.23 0.00 -0.32 -0.04 0.97 0.39 2z4iB1 VAL 178 HG23 -0.16 0.03 -0.09 -0.04 0.95 0.70 2z4iB1 GLU 179 H -0.08 0.07 0.15 -0.55 8.60 8.20 2z4iB1 GLU 179 HA -0.07 0.18 0.74 -0.75 4.29 4.38 2z4iB1 GLU 179 HB2 -0.05 -0.12 0.08 -0.04 2.09 1.96 2z4iB1 GLU 179 HB3 -0.03 0.09 -0.02 -0.04 1.99 1.98 2z4iB1 GLU 179 HG2 -0.02 0.13 -0.05 -0.04 2.34 2.36 2z4iB1 GLU 179 HG3 -0.03 -0.09 -0.00 -0.04 2.34 2.17 2z4iB1 GLY 180 H -0.11 0.35 0.29 -0.55 8.43 8.42 2z4iB1 GLY 180 HA2 -0.18 0.20 0.72 -0.51 4.01 4.24 2z4iB1 GLY 180 HA3 -0.31 -0.01 0.20 -0.51 4.01 3.38 2z4iB1 HIS 181 H -0.61 0.40 0.31 -0.55 8.41 7.98 2z4iB1 HIS 181 HA -0.13 0.14 0.70 -0.75 4.63 4.59 2z4iB1 HIS 181 HB2 -0.01 0.25 0.22 -0.04 3.26 3.69 2z4iB1 HIS 181 HB3 -0.05 0.08 -0.19 -0.04 3.20 3.00 2z4iB1 HIS 181 HD2 -0.02 0.22 -0.40 -0.04 6.97 6.72 2z4iB1 HIS 181 HE1 -0.05 -0.01 -0.17 -0.04 7.75 7.47 2z4iB1 PHE 182 H 0.33 0.21 0.18 -0.55 8.34 8.51 2z4iB1 PHE 182 HA -0.13 0.30 0.99 -0.75 4.62 5.02 2z4iB1 PHE 182 HB2 -0.06 -0.02 0.10 -0.04 3.15 3.13 2z4iB1 PHE 182 HB3 -0.09 -0.01 0.07 -0.04 3.06 2.99 2z4iB1 PHE 182 HD2 -0.19 0.04 -0.05 -0.04 7.28 7.03 2z4iB1 PHE 182 HE2 -1.03 0.01 -0.09 -0.04 7.38 6.23 2z4iB1 PHE 182 HZ -0.82 -0.03 -0.09 -0.04 7.32 6.33 2z4iB1 THR 183 H 0.07 0.55 0.40 -0.55 8.28 8.75 2z4iB1 THR 183 HA 0.10 0.05 0.54 -0.75 4.39 4.32 2z4iB1 THR 183 HB 0.20 0.19 -0.30 -0.04 4.32 4.37 2z4iB1 THR 183 HG23 -0.01 0.00 -0.32 -0.04 1.22 0.85 2z4iB1 LEU 184 H 0.04 0.21 0.18 -0.55 8.37 8.26 2z4iB1 LEU 184 HA 0.04 0.53 1.14 -0.75 4.35 5.30 2z4iB1 LEU 184 HB2 0.03 -0.03 0.10 -0.04 1.64 1.70 2z4iB1 LEU 184 HB3 0.03 -0.04 -0.09 -0.04 1.64 1.50 2z4iB1 LEU 184 HG 0.04 0.02 -0.36 -0.04 1.64 1.30 2z4iB1 LEU 184 HD13 0.04 0.03 -0.45 -0.04 0.93 0.51 2z4iB1 LEU 184 HD23 0.02 -0.00 -0.11 -0.04 0.89 0.76 2z4iB1 GLU 185 H 0.03 0.49 0.29 -0.55 8.60 8.87 2z4iB1 GLU 185 HA 0.02 0.08 0.66 -0.75 4.29 4.29 2z4iB1 GLU 185 HB2 0.01 0.01 -0.04 -0.04 2.09 2.03 2z4iB1 GLU 185 HB3 0.01 0.01 0.06 -0.04 1.99 2.02 2z4iB1 GLU 185 HG2 0.01 0.23 0.01 -0.04 2.34 2.55 2z4iB1 GLU 185 HG3 -0.00 -0.06 -0.42 -0.04 2.34 1.82 2z4iB1 GLY 186 H 0.02 0.10 0.09 -0.55 8.43 8.09 2z4iB1 GLY 186 HA2 0.02 0.08 -0.18 -0.51 4.01 3.42 2z4iB1 GLY 186 HA3 0.02 0.06 0.23 -0.51 4.01 3.81 2z4iB1 ASN 187 H 0.02 0.10 -0.28 -0.55 8.53 7.83 2z4iB1 ASN 187 HA 0.03 0.25 0.60 -0.75 4.76 4.89 2z4iB1 ASN 187 HB2 0.03 0.28 0.16 -0.04 2.88 3.30 2z4iB1 ASN 187 HB3 0.02 -0.49 0.28 -0.04 2.79 2.56 2z4iB1 ASN 187 HD21 0.03 0.03 0.05 -0.04 7.03 7.10 2z4iB1 ASN 187 HD22 0.04 0.12 0.08 -0.04 7.74 7.93 2z4iB1 PRO 188 HA 0.04 0.06 0.37 -0.51 4.44 4.40 2z4iB1 PRO 188 HB2 0.04 0.20 0.07 -0.04 2.28 2.55 2z4iB1 PRO 188 HB3 0.06 0.06 0.31 -0.04 2.02 2.41 2z4iB1 PRO 188 HG2 0.03 -0.08 0.07 -0.04 2.03 2.01 2z4iB1 PRO 188 HG3 0.04 0.05 0.13 -0.04 2.03 2.22 2z4iB1 PRO 188 HD2 0.04 -0.00 0.26 -0.04 3.68 3.94 2z4iB1 PRO 188 HD3 0.05 0.25 0.27 -0.04 3.65 4.18 2z4iB1 ASP 189 H 0.02 -0.12 -0.37 -0.55 8.40 7.39 2z4iB1 ASP 189 HA 0.02 0.27 0.93 -0.75 4.63 5.09 2z4iB1 ASP 189 HB2 0.02 -0.08 0.01 -0.04 2.71 2.62 2z4iB1 ASP 189 HB3 0.01 0.00 0.02 -0.04 2.70 2.69 2z4iB1 THR 190 H 0.02 -0.11 -0.01 -0.55 8.28 7.63 2z4iB1 THR 190 HA 0.01 0.21 0.75 -0.75 4.39 4.61 2z4iB1 THR 190 HB 0.02 -0.06 0.17 -0.04 4.32 4.42 2z4iB1 THR 190 HG23 0.01 -0.01 -0.02 -0.04 1.22 1.16 2z4iB1 GLY 191 H 0.02 0.13 0.16 -0.55 8.43 8.20 2z4iB1 GLY 191 HA2 0.02 0.10 0.28 -0.51 4.01 3.90 2z4iB1 GLY 191 HA3 0.02 0.21 0.72 -0.51 4.01 4.44 2z4iB1 ALA 192 H 0.02 0.05 -0.33 -0.55 8.40 7.60 2z4iB1 ALA 192 HA 0.02 0.13 0.44 -0.75 4.34 4.18 2z4iB1 ALA 192 HB3 0.02 0.01 0.03 -0.04 1.41 1.43 2z4iB1 PRO 193 HA 0.03 0.15 0.01 -0.51 4.44 4.11 2z4iB1 PRO 193 HB2 0.02 0.03 -0.13 -0.04 2.28 2.16 2z4iB1 PRO 193 HB3 0.02 0.01 -0.10 -0.04 2.02 1.91 2z4iB1 PRO 193 HG2 0.02 0.02 0.08 -0.04 2.03 2.11 2z4iB1 PRO 193 HG3 0.02 0.04 0.04 -0.04 2.03 2.09 2z4iB1 PRO 193 HD2 0.02 0.04 0.22 -0.04 3.68 3.91 2z4iB1 PRO 193 HD3 0.02 0.19 0.21 -0.04 3.65 4.02 2z4iB1 THR 194 H 0.03 0.45 0.22 -0.55 8.28 8.43 2z4iB1 THR 194 HA 0.04 0.13 0.73 -0.75 4.39 4.54 2z4iB1 THR 194 HB 0.05 -0.07 0.16 -0.04 4.32 4.42 2z4iB1 THR 194 HG23 0.03 0.02 -0.20 -0.04 1.22 1.03 2z4iB1 LYS 195 H 0.06 0.11 0.16 -0.55 8.42 8.20 2z4iB1 LYS 195 HA 0.07 0.31 0.83 -0.75 4.32 4.78 2z4iB1 LYS 195 HB2 0.06 -0.05 0.12 -0.04 1.87 1.95 2z4iB1 LYS 195 HB3 0.11 -0.03 0.20 -0.04 1.79 2.03 2z4iB1 LYS 195 HG2 0.16 0.15 0.07 -0.04 1.46 1.80 2z4iB1 LYS 195 HG3 0.06 -0.05 0.00 -0.04 1.46 1.43 2z4iB1 LYS 195 HD2 0.25 -0.02 -0.18 -0.04 1.69 1.70 2z4iB1 LYS 195 HD3 0.35 -0.00 -0.10 -0.04 1.68 1.89 2z4iB1 LYS 195 HE2 -0.06 -0.01 -0.01 -0.04 2.99 2.87 2z4iB1 LYS 195 HE3 0.10 -0.02 0.01 -0.04 2.99 3.04 2z4iB1 VAL 196 H 0.05 0.64 0.44 -0.55 8.24 8.82 2z4iB1 VAL 196 HA 0.07 0.19 1.01 -0.75 4.13 4.65 2z4iB1 VAL 196 HB 0.01 0.05 -0.01 -0.04 2.12 2.14 2z4iB1 VAL 196 HG13 0.04 0.05 -0.26 -0.04 0.97 0.76 2z4iB1 VAL 196 HG23 -0.03 -0.01 -0.34 -0.04 0.95 0.52 2z4iB1 LEU 197 H -0.07 0.23 0.16 -0.55 8.37 8.14 2z4iB1 LEU 197 HA -0.58 0.24 0.71 -0.75 4.35 3.97 2z4iB1 LEU 197 HB2 -0.27 -0.05 -0.04 -0.04 1.64 1.24 2z4iB1 LEU 197 HB3 -0.26 0.00 -0.07 -0.04 1.64 1.27 2z4iB1 LEU 197 HG -0.88 -0.01 -0.17 -0.04 1.64 0.54 2z4iB1 LEU 197 HD13 -0.68 -0.01 -0.22 -0.04 0.93 -0.01 2z4iB1 LEU 197 HD23 -0.52 0.03 -0.21 -0.04 0.89 0.15 2z4iB1 ALA 198 H -0.54 0.70 0.30 -0.55 8.40 8.32 2z4iB1 ALA 198 HA -0.22 0.17 0.95 -0.75 4.34 4.49 2z4iB1 ALA 198 HB3 -0.48 0.01 -0.06 -0.04 1.41 0.83 2z4iB1 PRO 199 HA -0.20 0.15 0.58 -0.51 4.44 4.47 2z4iB1 PRO 199 HB2 -0.11 0.12 -0.02 -0.04 2.28 2.22 2z4iB1 PRO 199 HB3 -0.16 0.03 0.01 -0.04 2.02 1.86 2z4iB1 PRO 199 HG2 -0.09 -0.01 0.01 -0.04 2.03 1.90 2z4iB1 PRO 199 HG3 -0.09 -0.00 -0.02 -0.04 2.03 1.88 2z4iB1 PRO 199 HD2 -0.12 0.07 0.16 -0.04 3.68 3.75 2z4iB1 PRO 199 HD3 -0.13 0.18 0.04 -0.04 3.65 3.69 2z4iB1 ASP 200 H -0.10 0.61 0.41 -0.55 8.40 8.78 2z4iB1 ASP 200 HA 0.00 0.16 0.79 -0.75 4.63 4.83 2z4iB1 ASP 200 HB2 -0.01 -0.02 -0.16 -0.04 2.71 2.48 2z4iB1 ASP 200 HB3 0.01 -0.05 0.03 -0.04 2.70 2.65 2z4iB1 THR 201 H -0.08 0.17 0.22 -0.55 8.28 8.04 2z4iB1 THR 201 HA -0.04 0.22 0.85 -0.75 4.39 4.67 2z4iB1 THR 201 HB -0.05 -0.06 0.13 -0.04 4.32 4.30 2z4iB1 THR 201 HG23 -0.03 0.03 -0.14 -0.04 1.22 1.04 2z4iB1 ALA 202 H -0.04 0.14 0.13 -0.55 8.40 8.08 2z4iB1 ALA 202 HA -0.04 0.01 0.35 -0.75 4.34 3.90 2z4iB1 ALA 202 HB3 -0.03 0.00 0.13 -0.04 1.41 1.47 2z4iB1 GLY 203 H -0.08 -0.06 -0.11 -0.55 8.43 7.63 2z4iB1 GLY 203 HA2 -0.15 0.12 0.47 -0.51 4.01 3.93 2z4iB1 GLY 203 HA3 -0.24 0.18 0.68 -0.51 4.01 4.13 2z4iB1 LYS 204 H -0.28 0.51 0.30 -0.55 8.42 8.40 2z4iB1 LYS 204 HA -0.16 0.13 0.86 -0.75 4.32 4.40 2z4iB1 PHE 205 H 0.02 0.14 0.15 -0.55 8.34 8.10 2z4iB1 PHE 205 HA -0.13 0.28 1.05 -0.75 4.62 5.06 2z4iB1 PHE 205 HB2 -0.07 -0.04 0.05 -0.04 3.15 3.05 2z4iB1 PHE 205 HB3 0.01 0.06 -0.01 -0.04 3.06 3.08 2z4iB1 PHE 205 HD2 0.03 0.05 -0.14 -0.04 7.28 7.17 2z4iB1 PHE 205 HE2 -0.11 0.04 -0.09 -0.04 7.38 7.17 2z4iB1 PHE 205 HZ -0.52 -0.00 -0.12 -0.04 7.32 6.64 2z4iB1 TYR 206 H 0.20 0.84 0.14 -0.55 8.29 8.92 2z4iB1 TYR 206 HA 0.09 0.13 0.77 -0.75 4.56 4.80 2z4iB1 TYR 206 HB2 0.06 -0.01 0.01 -0.04 3.06 3.08 2z4iB1 TYR 206 HB3 0.05 -0.06 -0.06 -0.04 2.98 2.87 2z4iB1 TYR 206 HD2 0.03 -0.02 -0.12 -0.04 7.15 7.00 2z4iB1 TYR 206 HE2 0.01 -0.04 -0.07 -0.04 6.85 6.71 2z4iB1 PRO 207 HA 0.13 0.12 0.56 -0.51 4.44 4.74 2z4iB1 PRO 207 HB2 0.05 0.02 0.04 -0.04 2.28 2.35 2z4iB1 PRO 207 HB3 0.06 0.17 0.03 -0.04 2.02 2.24 2z4iB1 PRO 207 HG2 0.08 -0.13 0.14 -0.04 2.03 2.08 2z4iB1 PRO 207 HG3 0.05 0.14 0.10 -0.04 2.03 2.26 2z4iB1 PRO 207 HD2 0.14 0.10 0.15 -0.04 3.68 4.04 2z4iB1 PRO 207 HD3 0.10 0.15 -0.07 -0.04 3.65 3.79 2z4iB1 ASN 208 H 0.11 0.13 -0.07 -0.55 8.53 8.15 2z4iB1 ASN 208 HA 0.05 0.14 0.56 -0.75 4.76 4.77 2z4iB1 ASN 208 HB2 0.07 -0.01 0.10 -0.04 2.88 3.01 2z4iB1 ASN 208 HB3 0.04 -0.01 0.19 -0.04 2.79 2.97 2z4iB1 ASN 208 HD21 0.04 0.02 0.03 -0.04 7.03 7.07 2z4iB1 ASN 208 HD22 0.05 -0.01 0.04 -0.04 7.74 7.79 2z4iB1 GLN 209 H 0.10 0.43 -0.90 -0.55 8.47 7.55 2z4iB1 GLN 209 HA 0.03 0.08 0.53 -0.75 4.36 4.25 2z4iB1 ASP 210 H 0.02 0.35 0.21 -0.55 8.40 8.42 2z4iB1 ASP 210 HA 0.05 0.11 0.41 -0.75 4.63 4.45 2z4iB1 ASP 210 HB2 0.03 0.19 0.22 -0.04 2.71 3.11 2z4iB1 ASP 210 HB3 0.02 -0.01 -0.44 -0.04 2.70 2.23 2z4iB1 CYS 211 H 0.00 0.19 0.14 -0.55 8.50 8.29 2z4iB1 CYS 211 HA 0.00 0.13 0.40 -0.75 4.58 4.36 2z4iB1 CYS 211 HB2 -0.01 -0.06 0.16 -0.04 2.97 3.01 2z4iB1 CYS 211 HB3 -0.01 0.11 0.04 -0.04 2.97 3.07 2z4iB1 SER 212 H -0.00 0.06 -0.17 -0.55 8.46 7.80 2z4iB1 SER 212 HA -0.00 0.08 0.35 -0.75 4.49 4.16 2z4iB1 SER 212 HB2 -0.00 0.02 -0.08 -0.04 3.95 3.86 2z4iB1 SER 212 HB3 -0.00 0.01 0.09 -0.04 3.93 3.99 2z4iB1 SER 213 H -0.00 0.47 -0.89 -0.55 8.46 7.48 2z4iB1 SER 213 HA -0.02 0.00 0.37 -0.75 4.49 4.10 2z4iB1 SER 213 HB2 -0.04 0.21 0.16 -0.04 3.95 4.24 2z4iB1 SER 213 HB3 -0.05 -0.03 0.22 -0.04 3.93 4.02 2z4iB1 LEU 214 H -0.01 0.25 -0.95 -0.55 8.37 7.11 2z4iB1 LEU 214 HA -0.01 0.02 0.14 -0.75 4.35 3.75