============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 42 rings ring int. center anis. iso. TRP 15 1.040 14.132 3.930 -15.682 -99.200 -91.000 TRP6 15 1.020 12.284 4.834 -16.924 -99.200 -91.000 HIS 20 0.900 2.959 -0.621 -18.354 -99.200 -91.000 HIS 27 0.900 15.367 -5.589 -28.721 -99.200 -91.000 TYR 42 0.840 7.843 -0.130 -20.527 -99.200 -91.000 HIS 54 0.900 14.941 6.183 -24.347 -99.200 -91.000 PHE 62 1.000 23.420 -5.950 -33.793 -99.200 -91.000 PHE 65 1.000 16.204 -13.239 -22.566 -99.200 -91.000 TYR 72 0.840 8.009 -19.309 -14.289 -99.200 -91.000 TYR 80 0.840 28.276 -4.155 -8.986 -99.200 -91.000 PHE 84 1.000 41.751 7.588 -9.952 -99.200 -91.000 PHE 96 1.000 17.865 -10.635 -18.288 -99.200 -91.000 PHE 99 1.000 9.927 -23.944 -13.792 -99.200 -91.000 TYR 107 0.840 22.084 -11.147 -23.788 -99.200 -91.000 PHE 115 1.000 23.727 -6.222 -8.434 -99.200 -91.000 PHE 128 1.000 12.773 -2.207 -16.714 -99.200 -91.000 HIS 129 0.900 14.377 -1.606 -8.374 -99.200 -91.000 TYR 137 0.840 24.709 6.368 -15.290 -99.200 -91.000 TYR 142 0.840 10.717 -3.340 -8.352 -99.200 -91.000 PHE 143 1.000 14.510 -11.632 -8.506 -99.200 -91.000 TRP 167 1.040 -25.489 -5.096 6.019 -99.200 -91.000 TRP6 167 1.020 -25.231 -3.721 4.069 -99.200 -91.000 TYR 172 0.840 -24.899 -6.696 -6.480 -99.200 -91.000 TYR 179 0.840 -27.475 6.697 -5.668 -99.200 -91.000 PHE 192 1.000 -24.371 -1.308 -3.925 -99.200 -91.000 TYR 194 0.840 -24.313 -5.009 -10.498 -99.200 -91.000 HIS 206 0.900 -29.799 -5.331 2.759 -99.200 -91.000 PHE 214 1.000 -31.164 7.656 0.123 -99.200 -91.000 PHE 217 1.000 -17.650 11.801 -5.158 -99.200 -91.000 TYR 221 0.840 -16.413 -0.883 -12.414 -99.200 -91.000 TYR 225 0.840 -6.214 3.151 -7.542 -99.200 -91.000 TYR 233 0.840 -16.715 4.538 16.173 -99.200 -91.000 PHE 237 1.000 -28.462 11.277 24.494 -99.200 -91.000 PHE 249 1.000 -17.736 5.779 0.119 -99.200 -91.000 PHE 259 1.000 -20.867 12.193 0.409 -99.200 -91.000 PHE 267 1.000 -15.306 3.595 10.827 -99.200 -91.000 HIS 274 0.900 -7.310 -9.007 -0.970 -99.200 -91.000 PHE 279 1.000 -21.034 -0.968 0.825 -99.200 -91.000 HIS 280 0.900 -18.041 -7.027 6.948 -99.200 -91.000 HIS 288 0.900 -28.867 -1.120 15.374 -99.200 -91.000 PHE 290 1.000 -20.455 1.742 5.970 -99.200 -91.000 HIS 293 0.900 -17.915 -9.196 2.450 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz4A20 ALA 1 HA -0.04 -0.00 0.16 -0.75 4.34 3.70 2jz4A20 ALA 1 HB3 -0.02 -0.02 0.02 -0.04 1.41 1.35 2jz4A20 GLN 2 H -0.01 0.14 0.13 -0.55 8.47 8.19 2jz4A20 GLN 2 HA 0.02 -0.00 0.44 -0.75 4.36 4.06 2jz4A20 GLN 2 HB2 0.04 0.03 0.29 -0.04 2.15 2.47 2jz4A20 GLN 2 HB3 0.06 -0.02 0.09 -0.04 2.02 2.10 2jz4A20 GLN 2 HG2 0.01 0.02 0.08 -0.04 2.40 2.46 2jz4A20 GLN 2 HG3 0.02 -0.04 0.11 -0.04 2.39 2.44 2jz4A20 GLN 2 HE21 0.01 0.05 0.00 -0.04 6.97 6.99 2jz4A20 GLN 2 HE22 0.01 -0.02 0.03 -0.04 7.69 7.67 2jz4A20 LYS 3 H 0.04 0.17 0.12 -0.55 8.42 8.19 2jz4A20 LYS 3 HA 0.12 0.02 0.79 -0.75 4.32 4.50 2jz4A20 LYS 3 HB2 -0.05 0.15 -0.26 -0.04 1.87 1.66 2jz4A20 LYS 3 HB3 0.02 -0.04 0.10 -0.04 1.79 1.83 2jz4A20 LYS 3 HG2 -0.08 -0.04 -0.08 -0.04 1.46 1.22 2jz4A20 LYS 3 HG3 0.13 0.08 -0.10 -0.04 1.46 1.52 2jz4A20 LYS 3 HD2 -1.13 -0.07 -0.08 -0.04 1.69 0.37 2jz4A20 LYS 3 HD3 -0.34 0.06 0.00 -0.04 1.68 1.36 2jz4A20 LYS 3 HE2 -0.35 -0.03 -0.09 -0.04 2.99 2.48 2jz4A20 LYS 3 HE3 -0.17 0.09 -0.15 -0.04 2.99 2.72 2jz4A20 VAL 4 H 0.29 0.02 0.17 -0.55 8.24 8.17 2jz4A20 VAL 4 HA 0.11 0.08 0.69 -0.75 4.13 4.25 2jz4A20 VAL 4 HB 0.25 0.16 0.09 -0.04 2.12 2.58 2jz4A20 VAL 4 HG13 0.01 0.04 0.05 -0.04 0.97 1.03 2jz4A20 VAL 4 HG23 0.04 -0.01 0.05 -0.04 0.95 0.99 2jz4A20 GLU 5 H 0.13 0.14 0.20 -0.55 8.60 8.52 2jz4A20 GLU 5 HA 0.31 0.05 0.68 -0.75 4.29 4.57 2jz4A20 GLU 5 HB2 0.11 -0.02 0.14 -0.04 2.09 2.28 2jz4A20 GLU 5 HB3 0.13 0.07 0.02 -0.04 1.99 2.16 2jz4A20 GLU 5 HG2 0.12 0.02 -0.09 -0.04 2.34 2.35 2jz4A20 GLU 5 HG3 0.09 0.05 0.02 -0.04 2.34 2.47 2jz4A20 ALA 6 H 0.43 0.08 0.08 -0.55 8.40 8.44 2jz4A20 ALA 6 HA 0.07 0.08 0.37 -0.75 4.34 4.10 2jz4A20 ALA 6 HB3 -0.27 -0.01 -0.08 -0.04 1.41 1.01 2jz4A20 GLY 7 H 0.14 0.30 0.10 -0.55 8.43 8.43 2jz4A20 GLY 7 HA2 -0.09 0.11 0.50 -0.51 4.01 4.02 2jz4A20 GLY 7 HA3 -0.20 0.09 0.18 -0.51 4.01 3.57 2jz4A20 GLY 8 H -0.32 0.28 -0.05 -0.55 8.43 7.80 2jz4A20 GLY 8 HA2 -0.73 0.05 0.21 -0.51 4.01 3.03 2jz4A20 GLY 8 HA3 -0.22 0.05 0.53 -0.51 4.01 3.85 2jz4A20 GLY 9 H -0.06 0.19 -0.07 -0.55 8.43 7.95 2jz4A20 GLY 9 HA2 -0.07 0.23 0.60 -0.51 4.01 4.26 2jz4A20 GLY 9 HA3 -0.05 -0.03 0.17 -0.51 4.01 3.59 2jz4A20 ALA 10 H -0.09 0.29 -0.03 -0.55 8.40 8.02 2jz4A20 ALA 10 HA -0.09 0.08 0.75 -0.75 4.34 4.33 2jz4A20 ALA 10 HB3 -0.05 0.05 -0.01 -0.04 1.41 1.36 2jz4A20 GLY 11 H -0.41 0.15 0.02 -0.55 8.43 7.65 2jz4A20 GLY 11 HA2 -0.25 0.21 0.66 -0.51 4.01 4.12 2jz4A20 GLY 11 HA3 -0.54 -0.04 0.31 -0.51 4.01 3.23 2jz4A20 GLY 12 H -0.21 0.13 0.04 -0.55 8.43 7.84 2jz4A20 GLY 12 HA2 0.02 0.14 0.64 -0.51 4.01 4.30 2jz4A20 GLY 12 HA3 0.19 0.02 0.07 -0.51 4.01 3.77 2jz4A20 ALA 13 H 0.07 0.16 0.11 -0.55 8.40 8.19 2jz4A20 ALA 13 HA 0.05 0.07 0.48 -0.75 4.34 4.19 2jz4A20 ALA 13 HB3 0.04 0.04 0.15 -0.04 1.41 1.60 2jz4A20 SER 14 H 0.09 0.13 0.18 -0.55 8.46 8.31 2jz4A20 SER 14 HA 0.15 -0.05 0.58 -0.75 4.49 4.42 2jz4A20 SER 14 HB2 0.12 0.08 -0.02 -0.04 3.95 4.09 2jz4A20 SER 14 HB3 0.09 0.03 0.13 -0.04 3.93 4.14 2jz4A20 TRP 15 H 0.28 -0.10 0.19 -0.55 7.97 7.79 2jz4A20 TRP 15 HA 0.05 0.22 0.69 -0.75 4.62 4.83 2jz4A20 TRP 15 HB2 0.03 0.06 -0.14 -0.04 3.23 3.13 2jz4A20 TRP 15 HB3 0.06 -0.04 -0.28 -0.04 3.23 2.92 2jz4A20 TRP 15 HD1 -0.02 0.27 -0.03 -0.04 7.22 7.40 2jz4A20 TRP 15 HE1 -0.13 -0.01 -0.07 -0.04 10.20 9.96 2jz4A20 TRP 15 HE3 0.02 0.08 0.09 -0.04 7.59 7.74 2jz4A20 TRP 15 HZ2 0.09 -0.01 -0.04 -0.04 7.44 7.44 2jz4A20 TRP 15 HZ3 -0.02 0.02 0.00 -0.04 7.13 7.09 2jz4A20 TRP 15 HH2 -0.09 0.01 -0.03 -0.04 7.19 7.04 2jz4A20 ASP 16 H 0.18 -0.08 0.09 -0.55 8.40 8.04 2jz4A20 ASP 16 HA 0.03 0.10 0.70 -0.75 4.63 4.70 2jz4A20 ASP 16 HB2 0.22 -0.14 0.07 -0.04 2.71 2.82 2jz4A20 ASP 16 HB3 0.14 0.01 0.18 -0.04 2.70 3.00 2jz4A20 ASP 17 H -0.09 0.23 0.12 -0.55 8.40 8.10 2jz4A20 ASP 17 HA 0.01 0.15 0.74 -0.75 4.63 4.77 2jz4A20 ASP 17 HB2 -0.00 0.01 -0.13 -0.04 2.71 2.55 2jz4A20 ASP 17 HB3 -0.13 0.01 0.12 -0.04 2.70 2.66 2jz4A20 GLY 18 H -0.09 0.16 0.17 -0.55 8.43 8.13 2jz4A20 GLY 18 HA2 -0.05 0.17 0.66 -0.51 4.01 4.28 2jz4A20 GLY 18 HA3 -0.04 0.06 0.29 -0.51 4.01 3.82 2jz4A20 VAL 19 H -0.06 0.24 0.19 -0.55 8.24 8.06 2jz4A20 VAL 19 HA -0.02 0.13 0.94 -0.75 4.13 4.43 2jz4A20 VAL 19 HB -0.09 -0.04 0.05 -0.04 2.12 2.00 2jz4A20 VAL 19 HG13 -0.16 0.01 -0.15 -0.04 0.97 0.63 2jz4A20 VAL 19 HG23 -0.14 0.03 -0.05 -0.04 0.95 0.75 2jz4A20 HIS 20 H -0.04 -0.08 0.26 -0.55 8.41 8.01 2jz4A20 HIS 20 HA -0.06 0.25 0.79 -0.75 4.63 4.86 2jz4A20 HIS 20 HB2 0.04 0.08 -0.12 -0.04 3.26 3.23 2jz4A20 HIS 20 HB3 -0.01 -0.07 0.10 -0.04 3.20 3.17 2jz4A20 HIS 20 HD2 0.01 0.05 0.10 -0.04 6.97 7.09 2jz4A20 HIS 20 HE1 0.06 0.23 -0.11 -0.04 7.75 7.89 2jz4A20 ASP 21 H -0.16 -0.08 0.28 -0.55 8.40 7.89 2jz4A20 ASP 21 HA -0.24 0.05 0.48 -0.75 4.63 4.17 2jz4A20 ASP 21 HB2 -0.17 0.08 0.31 -0.04 2.71 2.89 2jz4A20 ASP 21 HB3 -0.16 -0.04 0.10 -0.04 2.70 2.57 2jz4A20 GLY 22 H -0.32 -0.06 -0.68 -0.55 8.43 6.83 2jz4A20 GLY 22 HA2 -0.20 0.19 0.50 -0.51 4.01 3.98 2jz4A20 GLY 22 HA3 -0.15 0.11 0.32 -0.51 4.01 3.77 2jz4A20 VAL 23 H -0.35 -0.01 -0.45 -0.55 8.24 6.89 2jz4A20 VAL 23 HA -0.27 0.25 0.81 -0.75 4.13 4.16 2jz4A20 VAL 23 HB -0.05 0.02 0.08 -0.04 2.12 2.13 2jz4A20 VAL 23 HG13 -0.28 -0.02 0.07 -0.04 0.97 0.70 2jz4A20 VAL 23 HG23 -0.26 -0.01 -0.03 -0.04 0.95 0.61 2jz4A20 ARG 24 H 0.00 0.10 0.40 -0.55 8.46 8.41 2jz4A20 ARG 24 HA -0.05 0.27 0.89 -0.75 4.34 4.69 2jz4A20 ARG 24 HB2 0.01 0.04 -0.10 -0.04 1.90 1.80 2jz4A20 ARG 24 HB3 0.02 -0.09 -0.01 -0.04 1.80 1.68 2jz4A20 ARG 24 HG2 -0.03 -0.01 0.08 -0.04 1.67 1.68 2jz4A20 ARG 24 HG3 -0.02 0.10 0.02 -0.04 1.67 1.72 2jz4A20 ARG 24 HD2 0.02 -0.05 -0.07 -0.04 3.22 3.08 2jz4A20 ARG 24 HD3 0.01 -0.04 -0.06 -0.04 3.22 3.08 2jz4A20 LYS 25 H 0.04 0.06 0.39 -0.55 8.42 8.35 2jz4A20 LYS 25 HA -0.08 0.13 0.86 -0.75 4.32 4.48 2jz4A20 LYS 25 HB2 -0.08 -0.08 0.04 -0.04 1.87 1.71 2jz4A20 LYS 25 HB3 -0.34 0.12 0.18 -0.04 1.79 1.71 2jz4A20 LYS 25 HG2 -0.07 0.16 -0.14 -0.04 1.46 1.37 2jz4A20 LYS 25 HG3 0.01 -0.12 -0.24 -0.04 1.46 1.07 2jz4A20 LYS 25 HD2 0.15 -0.03 -0.08 -0.04 1.69 1.69 2jz4A20 LYS 25 HD3 -0.03 0.02 -0.07 -0.04 1.68 1.56 2jz4A20 LYS 25 HE2 0.01 0.05 -0.08 -0.04 2.99 2.93 2jz4A20 LYS 25 HE3 0.07 -0.05 -0.09 -0.04 2.99 2.89 2jz4A20 VAL 26 H -0.04 0.69 0.19 -0.55 8.24 8.53 2jz4A20 VAL 26 HA 0.15 0.16 0.90 -0.75 4.13 4.58 2jz4A20 VAL 26 HB 0.41 -0.04 0.07 -0.04 2.12 2.52 2jz4A20 VAL 26 HG13 0.33 0.01 -0.08 -0.04 0.97 1.18 2jz4A20 VAL 26 HG23 0.10 0.01 -0.33 -0.04 0.95 0.68 2jz4A20 HIS 27 H 0.18 0.43 0.26 -0.55 8.41 8.73 2jz4A20 HIS 27 HA 0.02 0.18 0.92 -0.75 4.63 4.99 2jz4A20 HIS 27 HB2 0.06 -0.19 0.30 -0.04 3.26 3.38 2jz4A20 HIS 27 HB3 0.05 0.10 0.13 -0.04 3.20 3.44 2jz4A20 HIS 27 HD2 0.07 0.16 0.14 -0.04 6.97 7.30 2jz4A20 HIS 27 HE1 0.05 -0.03 -0.11 -0.04 7.75 7.62 2jz4A20 VAL 28 H -0.01 0.39 0.30 -0.55 8.24 8.37 2jz4A20 VAL 28 HA 0.04 0.22 0.72 -0.75 4.13 4.35 2jz4A20 VAL 28 HB 0.01 0.14 0.08 -0.04 2.12 2.30 2jz4A20 VAL 28 HG13 0.06 -0.01 -0.19 -0.04 0.97 0.79 2jz4A20 VAL 28 HG23 -0.29 0.01 -0.06 -0.04 0.95 0.57 2jz4A20 GLY 29 H 0.03 0.19 0.16 -0.55 8.43 8.27 2jz4A20 GLY 29 HA2 0.05 -0.00 0.49 -0.51 4.01 4.04 2jz4A20 GLY 29 HA3 0.08 0.24 0.46 -0.51 4.01 4.29 2jz4A20 GLN 30 H 0.06 0.40 0.17 -0.55 8.47 8.56 2jz4A20 GLN 30 HA 0.04 0.20 0.73 -0.75 4.36 4.57 2jz4A20 GLN 30 HB2 0.03 -0.02 0.01 -0.04 2.15 2.13 2jz4A20 GLN 30 HB3 0.03 0.08 0.09 -0.04 2.02 2.18 2jz4A20 GLN 30 HG2 0.06 0.07 -0.15 -0.04 2.40 2.34 2jz4A20 GLN 30 HG3 0.05 -0.15 -0.49 -0.04 2.39 1.77 2jz4A20 GLN 30 HE21 0.02 0.38 0.24 -0.04 6.97 7.56 2jz4A20 GLN 30 HE22 0.01 -0.06 0.09 -0.04 7.69 7.69 2jz4A20 GLY 31 H 0.02 0.43 0.26 -0.55 8.43 8.60 2jz4A20 GLY 31 HA2 0.02 0.07 0.48 -0.51 4.01 4.07 2jz4A20 GLY 31 HA3 0.02 0.02 0.43 -0.51 4.01 3.97 2jz4A20 GLN 32 H 0.02 0.06 0.20 -0.55 8.47 8.20 2jz4A20 GLN 32 HA 0.01 0.22 0.77 -0.75 4.36 4.61 2jz4A20 GLN 32 HB2 0.01 -0.00 0.09 -0.04 2.15 2.21 2jz4A20 GLN 32 HB3 0.01 -0.03 0.07 -0.04 2.02 2.03 2jz4A20 GLN 32 HG2 0.01 0.03 0.01 -0.04 2.40 2.42 2jz4A20 GLN 32 HG3 0.01 0.03 0.06 -0.04 2.39 2.45 2jz4A20 GLN 32 HE21 0.01 0.01 -0.07 -0.04 6.97 6.88 2jz4A20 GLN 32 HE22 0.01 -0.00 -0.02 -0.04 7.69 7.64 2jz4A20 ASP 33 H 0.02 -0.10 0.10 -0.55 8.40 7.87 2jz4A20 ASP 33 HA 0.02 0.16 0.54 -0.75 4.63 4.60 2jz4A20 ASP 33 HB2 0.03 0.03 -0.03 -0.04 2.71 2.70 2jz4A20 ASP 33 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 2jz4A20 GLY 34 H 0.02 -0.00 -0.05 -0.55 8.43 7.84 2jz4A20 GLY 34 HA2 0.02 0.32 0.30 -0.51 4.01 4.15 2jz4A20 GLY 34 HA3 0.01 0.03 0.27 -0.51 4.01 3.81 2jz4A20 VAL 35 H -0.01 0.30 0.06 -0.55 8.24 8.05 2jz4A20 VAL 35 HA 0.01 0.12 0.69 -0.75 4.13 4.19 2jz4A20 VAL 35 HB -0.00 -0.02 0.13 -0.04 2.12 2.18 2jz4A20 VAL 35 HG13 0.02 -0.01 -0.05 -0.04 0.97 0.89 2jz4A20 VAL 35 HG23 0.03 0.07 -0.16 -0.04 0.95 0.85 2jz4A20 SER 36 H -0.00 0.24 -0.06 -0.55 8.46 8.10 2jz4A20 SER 36 HA -0.05 0.04 0.38 -0.75 4.49 4.10 2jz4A20 SER 36 HB2 -0.01 0.15 0.08 -0.04 3.95 4.14 2jz4A20 SER 36 HB3 -0.02 -0.01 0.15 -0.04 3.93 4.01 2jz4A20 SER 37 H 0.00 0.08 -0.14 -0.55 8.46 7.86 2jz4A20 SER 37 HA -0.01 0.23 0.87 -0.75 4.49 4.82 2jz4A20 SER 37 HB2 -0.01 0.05 -0.22 -0.04 3.95 3.73 2jz4A20 SER 37 HB3 -0.01 0.07 -0.65 -0.04 3.93 3.30 2jz4A20 ILE 38 H 0.01 0.56 0.15 -0.55 8.25 8.43 2jz4A20 ILE 38 HA 0.07 0.18 0.54 -0.75 4.18 4.23 2jz4A20 ILE 38 HB 0.08 0.09 0.09 -0.04 1.89 2.10 2jz4A20 ILE 38 HG12 -0.00 -0.01 -0.14 -0.04 1.49 1.29 2jz4A20 ILE 38 HG13 0.05 -0.05 -0.23 -0.04 1.21 0.94 2jz4A20 ILE 38 HG23 0.01 -0.00 -0.19 -0.04 0.93 0.71 2jz4A20 ILE 38 HD13 -0.07 -0.01 -0.14 -0.04 0.88 0.62 2jz4A20 ASN 39 H 0.17 0.39 0.24 -0.55 8.53 8.79 2jz4A20 ASN 39 HA 0.09 0.27 0.99 -0.75 4.76 5.35 2jz4A20 ASN 39 HB2 -0.08 0.04 -0.11 -0.04 2.88 2.68 2jz4A20 ASN 39 HB3 -0.23 -0.04 0.04 -0.04 2.79 2.52 2jz4A20 ASN 39 HD21 -0.45 0.00 -0.08 -0.04 7.03 6.46 2jz4A20 ASN 39 HD22 -0.11 -0.01 -0.10 -0.04 7.74 7.47 2jz4A20 VAL 40 H 0.18 0.52 0.34 -0.55 8.24 8.73 2jz4A20 VAL 40 HA 0.27 0.13 0.81 -0.75 4.13 4.59 2jz4A20 VAL 40 HB 0.28 0.06 -0.19 -0.04 2.12 2.23 2jz4A20 VAL 40 HG13 0.33 0.01 -0.08 -0.04 0.97 1.18 2jz4A20 VAL 40 HG23 0.41 0.08 0.14 -0.04 0.95 1.55 2jz4A20 VAL 41 H 0.21 0.21 0.33 -0.55 8.24 8.44 2jz4A20 VAL 41 HA 0.19 -0.08 1.00 -0.75 4.13 4.48 2jz4A20 VAL 41 HB 0.10 -0.06 0.12 -0.04 2.12 2.24 2jz4A20 VAL 41 HG13 0.09 0.02 -0.20 -0.04 0.97 0.84 2jz4A20 VAL 41 HG23 0.14 0.01 -0.12 -0.04 0.95 0.93 2jz4A20 TYR 42 H 0.25 0.73 0.20 -0.55 8.29 8.92 2jz4A20 TYR 42 HA 0.12 0.23 0.69 -0.75 4.56 4.84 2jz4A20 TYR 42 HB2 0.09 -0.01 0.02 -0.04 3.06 3.11 2jz4A20 TYR 42 HB3 0.05 0.05 -0.06 -0.04 2.98 2.98 2jz4A20 TYR 42 HD2 -0.02 -0.03 -0.27 -0.04 7.15 6.79 2jz4A20 TYR 42 HE2 0.19 -0.01 -0.05 -0.04 6.85 6.94 2jz4A20 ALA 43 H 0.04 0.80 0.19 -0.55 8.40 8.89 2jz4A20 ALA 43 HA 0.08 -0.12 0.82 -0.75 4.34 4.37 2jz4A20 ALA 43 HB3 0.01 0.03 0.17 -0.04 1.41 1.57 2jz4A20 LYS 44 H 0.10 0.26 0.22 -0.55 8.42 8.44 2jz4A20 LYS 44 HA 0.15 0.12 0.71 -0.75 4.32 4.54 2jz4A20 LYS 44 HB2 0.21 0.01 -0.04 -0.04 1.87 2.00 2jz4A20 LYS 44 HB3 0.10 -0.02 0.02 -0.04 1.79 1.84 2jz4A20 LYS 44 HG2 0.10 -0.01 -0.15 -0.04 1.46 1.36 2jz4A20 LYS 44 HG3 0.24 0.01 0.10 -0.04 1.46 1.78 2jz4A20 LYS 44 HD2 0.08 -0.01 -0.01 -0.04 1.69 1.71 2jz4A20 LYS 44 HD3 0.06 -0.02 -0.04 -0.04 1.68 1.65 2jz4A20 LYS 44 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.99 2jz4A20 LYS 44 HE3 0.07 -0.01 -0.01 -0.04 2.99 2.99 2jz4A20 ASP 45 H 0.04 0.14 0.11 -0.55 8.40 8.14 2jz4A20 ASP 45 HA 0.01 0.07 0.32 -0.75 4.63 4.28 2jz4A20 ASP 45 HB2 0.03 0.17 0.18 -0.04 2.71 3.05 2jz4A20 ASP 45 HB3 0.02 -0.11 0.22 -0.04 2.70 2.79 2jz4A20 SER 46 H 0.01 0.12 0.12 -0.55 8.46 8.16 2jz4A20 SER 46 HA 0.00 0.11 0.46 -0.75 4.49 4.31 2jz4A20 SER 46 HB2 0.01 -0.01 0.12 -0.04 3.95 4.03 2jz4A20 SER 46 HB3 0.00 0.01 0.19 -0.04 3.93 4.10 2jz4A20 GLN 47 H 0.02 0.44 -0.93 -0.55 8.47 7.46 2jz4A20 GLN 47 HA 0.02 0.08 0.62 -0.75 4.36 4.32 2jz4A20 GLN 47 HB2 0.03 0.08 -0.04 -0.04 2.15 2.18 2jz4A20 GLN 47 HB3 0.03 0.04 0.06 -0.04 2.02 2.11 2jz4A20 GLN 47 HG2 0.01 -0.07 -0.46 -0.04 2.40 1.85 2jz4A20 GLN 47 HG3 0.02 -0.02 -0.06 -0.04 2.39 2.28 2jz4A20 GLN 47 HE21 0.01 0.59 0.32 -0.04 6.97 7.84 2jz4A20 GLN 47 HE22 0.01 -0.08 0.10 -0.04 7.69 7.68 2jz4A20 ASP 48 H 0.03 0.20 0.17 -0.55 8.40 8.25 2jz4A20 ASP 48 HA 0.05 0.09 0.81 -0.75 4.63 4.82 2jz4A20 ASP 48 HB2 0.03 -0.02 0.09 -0.04 2.71 2.77 2jz4A20 ASP 48 HB3 0.04 -0.03 -0.10 -0.04 2.70 2.58 2jz4A20 VAL 49 H 0.09 0.33 -0.00 -0.55 8.24 8.11 2jz4A20 VAL 49 HA 0.05 0.09 0.81 -0.75 4.13 4.34 2jz4A20 VAL 49 HB 0.10 0.21 0.12 -0.04 2.12 2.50 2jz4A20 VAL 49 HG13 0.05 0.04 -0.01 -0.04 0.97 1.01 2jz4A20 VAL 49 HG23 0.05 -0.00 -0.23 -0.04 0.95 0.73 2jz4A20 GLU 50 H 0.05 0.15 0.11 -0.55 8.60 8.38 2jz4A20 GLU 50 HA 0.10 -0.03 0.65 -0.75 4.29 4.26 2jz4A20 GLU 50 HB2 0.05 0.00 0.10 -0.04 2.09 2.19 2jz4A20 GLU 50 HB3 0.04 0.04 0.10 -0.04 1.99 2.12 2jz4A20 GLU 50 HG2 0.05 -0.01 -0.13 -0.04 2.34 2.20 2jz4A20 GLU 50 HG3 0.07 -0.01 0.05 -0.04 2.34 2.41 2jz4A20 GLY 51 H 0.15 0.31 0.54 -0.55 8.43 8.89 2jz4A20 GLY 51 HA2 0.07 0.08 0.49 -0.51 4.01 4.14 2jz4A20 GLY 51 HA3 0.17 -0.03 0.20 -0.51 4.01 3.85 2jz4A20 GLY 52 H 0.11 0.34 0.26 -0.55 8.43 8.58 2jz4A20 GLY 52 HA2 -0.02 0.03 0.26 -0.51 4.01 3.77 2jz4A20 GLY 52 HA3 -0.02 0.18 0.54 -0.51 4.01 4.20 2jz4A20 GLU 53 H -0.15 0.22 0.05 -0.55 8.60 8.17 2jz4A20 GLU 53 HA -0.00 0.24 1.06 -0.75 4.29 4.84 2jz4A20 GLU 53 HB2 -0.07 -0.07 0.01 -0.04 2.09 1.92 2jz4A20 GLU 53 HB3 -0.10 -0.01 0.21 -0.04 1.99 2.05 2jz4A20 GLU 53 HG2 -0.07 0.13 -0.11 -0.04 2.34 2.25 2jz4A20 GLU 53 HG3 -0.07 -0.00 -0.07 -0.04 2.34 2.16 2jz4A20 HIS 54 H 0.11 0.20 0.07 -0.55 8.41 8.25 2jz4A20 HIS 54 HA -0.07 0.13 0.72 -0.75 4.63 4.65 2jz4A20 HIS 54 HB2 -0.11 0.00 0.00 -0.04 3.26 3.12 2jz4A20 HIS 54 HB3 -0.13 -0.00 0.09 -0.04 3.20 3.12 2jz4A20 HIS 54 HD2 -0.06 0.01 -0.26 -0.04 6.97 6.62 2jz4A20 HIS 54 HE1 -0.11 0.01 -0.03 -0.04 7.75 7.57 2jz4A20 GLY 55 H 0.03 0.07 0.17 -0.55 8.43 8.15 2jz4A20 GLY 55 HA2 -0.03 0.05 0.38 -0.51 4.01 3.90 2jz4A20 GLY 55 HA3 -0.02 0.27 0.78 -0.51 4.01 4.52 2jz4A20 LYS 56 H -0.03 0.40 0.04 -0.55 8.42 8.28 2jz4A20 LYS 56 HA -0.03 0.14 0.84 -0.75 4.32 4.52 2jz4A20 LYS 56 HB2 -0.02 0.00 0.04 -0.04 1.87 1.85 2jz4A20 LYS 56 HB3 -0.01 -0.05 0.12 -0.04 1.79 1.81 2jz4A20 LYS 56 HG2 -0.01 -0.04 -0.01 -0.04 1.46 1.35 2jz4A20 LYS 56 HG3 -0.02 0.09 -0.07 -0.04 1.46 1.42 2jz4A20 LYS 56 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.63 2jz4A20 LYS 56 HD3 -0.03 0.06 0.05 -0.04 1.68 1.72 2jz4A20 LYS 56 HE2 -0.02 -0.01 -0.06 -0.04 2.99 2.87 2jz4A20 LYS 56 HE3 -0.01 -0.02 -0.00 -0.04 2.99 2.91 2jz4A20 LYS 57 H -0.04 0.20 -0.01 -0.55 8.42 8.01 2jz4A20 LYS 57 HA -0.03 0.02 0.37 -0.75 4.32 3.92 2jz4A20 LYS 57 HB2 -0.10 -0.01 -0.09 -0.04 1.87 1.63 2jz4A20 LYS 57 HB3 -0.07 0.07 -0.03 -0.04 1.79 1.72 2jz4A20 LYS 57 HG2 -0.05 -0.01 0.09 -0.04 1.46 1.44 2jz4A20 LYS 57 HG3 -0.07 -0.03 -0.08 -0.04 1.46 1.24 2jz4A20 LYS 57 HD2 -0.10 -0.01 -0.05 -0.04 1.69 1.48 2jz4A20 LYS 57 HD3 -0.08 0.06 -0.02 -0.04 1.68 1.60 2jz4A20 LYS 57 HE2 -0.06 0.01 0.01 -0.04 2.99 2.91 2jz4A20 LYS 57 HE3 -0.07 -0.02 -0.02 -0.04 2.99 2.84 2jz4A20 THR 58 H 0.01 0.23 0.15 -0.55 8.28 8.12 2jz4A20 THR 58 HA 0.01 0.12 0.85 -0.75 4.39 4.61 2jz4A20 THR 58 HB 0.04 -0.09 0.07 -0.04 4.32 4.30 2jz4A20 THR 58 HG23 0.01 0.05 -0.15 -0.04 1.22 1.09 2jz4A20 LEU 59 H 0.01 0.22 0.08 -0.55 8.37 8.14 2jz4A20 LEU 59 HA 0.12 0.10 0.34 -0.75 4.35 4.16 2jz4A20 LEU 59 HB2 0.09 0.04 0.11 -0.04 1.64 1.84 2jz4A20 LEU 59 HB3 -0.04 0.00 0.08 -0.04 1.64 1.64 2jz4A20 LEU 59 HG 0.08 0.04 -0.28 -0.04 1.64 1.45 2jz4A20 LEU 59 HD13 0.03 0.01 -0.02 -0.04 0.93 0.91 2jz4A20 LEU 59 HD23 0.02 -0.02 0.00 -0.04 0.89 0.86 2jz4A20 LEU 60 H 0.09 0.01 -0.61 -0.55 8.37 7.32 2jz4A20 LEU 60 HA 0.08 0.11 0.54 -0.75 4.35 4.33 2jz4A20 LEU 60 HB2 0.05 0.03 -0.00 -0.04 1.64 1.67 2jz4A20 LEU 60 HB3 0.04 0.02 0.11 -0.04 1.64 1.77 2jz4A20 LEU 60 HG 0.04 -0.09 -0.01 -0.04 1.64 1.54 2jz4A20 LEU 60 HD13 0.02 0.00 0.01 -0.04 0.93 0.92 2jz4A20 LEU 60 HD23 0.04 0.02 -0.03 -0.04 0.89 0.87 2jz4A20 GLY 61 H 0.22 0.31 -0.45 -0.55 8.43 7.96 2jz4A20 GLY 61 HA2 -0.04 0.07 0.40 -0.51 4.01 3.94 2jz4A20 GLY 61 HA3 0.04 0.01 0.43 -0.51 4.01 3.98 2jz4A20 PHE 62 H -0.28 0.39 0.20 -0.55 8.34 8.10 2jz4A20 PHE 62 HA -0.00 0.09 0.65 -0.75 4.62 4.61 2jz4A20 PHE 62 HB2 -0.00 0.02 0.01 -0.04 3.15 3.13 2jz4A20 PHE 62 HB3 -0.01 0.07 -0.04 -0.04 3.06 3.04 2jz4A20 PHE 62 HD2 0.01 -0.02 -0.22 -0.04 7.28 7.00 2jz4A20 PHE 62 HE2 0.01 0.08 0.00 -0.04 7.38 7.43 2jz4A20 PHE 62 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.27 2jz4A20 GLU 63 H 0.07 0.56 0.39 -0.55 8.60 9.08 2jz4A20 GLU 63 HA -0.03 0.11 0.80 -0.75 4.29 4.42 2jz4A20 GLU 63 HB2 -0.22 0.11 0.00 -0.04 2.09 1.94 2jz4A20 GLU 63 HB3 -0.43 0.01 0.01 -0.04 1.99 1.54 2jz4A20 GLU 63 HG2 -0.04 0.11 -0.06 -0.04 2.34 2.30 2jz4A20 GLU 63 HG3 0.21 0.01 -0.06 -0.04 2.34 2.46 2jz4A20 THR 64 H 0.06 0.25 0.20 -0.55 8.28 8.24 2jz4A20 THR 64 HA 0.12 0.10 0.85 -0.75 4.39 4.71 2jz4A20 THR 64 HB 0.11 0.01 0.10 -0.04 4.32 4.50 2jz4A20 THR 64 HG23 0.07 -0.01 -0.12 -0.04 1.22 1.11 2jz4A20 PHE 65 H -0.06 0.26 0.10 -0.55 8.34 8.09 2jz4A20 PHE 65 HA 0.05 0.13 0.77 -0.75 4.62 4.82 2jz4A20 PHE 65 HB2 0.11 0.04 -0.07 -0.04 3.15 3.19 2jz4A20 PHE 65 HB3 0.06 0.11 0.12 -0.04 3.06 3.31 2jz4A20 PHE 65 HD2 0.14 -0.00 -0.08 -0.04 7.28 7.29 2jz4A20 PHE 65 HE2 -0.04 -0.03 -0.11 -0.04 7.38 7.17 2jz4A20 PHE 65 HZ 0.07 -0.06 -0.11 -0.04 7.32 7.18 2jz4A20 GLU 66 H -0.73 0.24 0.15 -0.55 8.60 7.71 2jz4A20 GLU 66 HA -0.22 0.16 0.99 -0.75 4.29 4.46 2jz4A20 GLU 66 HB2 -0.23 -0.04 0.02 -0.04 2.09 1.81 2jz4A20 GLU 66 HB3 -0.16 0.13 -0.03 -0.04 1.99 1.89 2jz4A20 GLU 66 HG2 -0.11 0.05 -0.07 -0.04 2.34 2.16 2jz4A20 GLU 66 HG3 -0.12 -0.10 -0.35 -0.04 2.34 1.73 2jz4A20 VAL 67 H -0.16 0.57 0.15 -0.55 8.24 8.26 2jz4A20 VAL 67 HA -0.20 0.03 0.84 -0.75 4.13 4.05 2jz4A20 VAL 67 HB -0.08 0.07 0.05 -0.04 2.12 2.11 2jz4A20 VAL 67 HG13 -0.05 0.03 -0.02 -0.04 0.97 0.89 2jz4A20 VAL 67 HG23 -0.03 -0.03 -0.21 -0.04 0.95 0.64 2jz4A20 ASP 68 H -0.11 0.10 0.11 -0.55 8.40 7.96 2jz4A20 ASP 68 HA -0.07 0.10 0.57 -0.75 4.63 4.48 2jz4A20 ASP 68 HB2 -0.04 0.02 0.14 -0.04 2.71 2.79 2jz4A20 ASP 68 HB3 -0.03 -0.21 0.16 -0.04 2.70 2.58 2jz4A20 ALA 69 H -0.02 0.06 0.20 -0.55 8.40 8.09 2jz4A20 ALA 69 HA -0.01 0.25 0.72 -0.75 4.34 4.54 2jz4A20 ALA 69 HB3 -0.02 0.01 0.10 -0.04 1.41 1.46 2jz4A20 ASP 70 H 0.00 -0.07 0.04 -0.55 8.40 7.82 2jz4A20 ASP 70 HA 0.04 0.17 0.51 -0.75 4.63 4.60 2jz4A20 ASP 70 HB2 0.00 -0.06 0.12 -0.04 2.71 2.73 2jz4A20 ASP 70 HB3 0.01 0.00 -0.05 -0.04 2.70 2.62 2jz4A20 ASP 71 H 0.01 -0.03 -0.21 -0.55 8.40 7.62 2jz4A20 ASP 71 HA -0.07 0.16 0.81 -0.75 4.63 4.77 2jz4A20 ASP 71 HB2 -0.01 -0.03 -0.00 -0.04 2.71 2.62 2jz4A20 ASP 71 HB3 -0.03 -0.07 0.05 -0.04 2.70 2.61 2jz4A20 TYR 72 H -0.32 0.11 0.23 -0.55 8.29 7.75 2jz4A20 TYR 72 HA -0.01 0.22 0.84 -0.75 4.56 4.86 2jz4A20 TYR 72 HB2 -0.04 0.06 0.12 -0.04 3.06 3.16 2jz4A20 TYR 72 HB3 -0.05 0.16 -0.07 -0.04 2.98 2.98 2jz4A20 TYR 72 HD2 -0.03 0.09 -0.22 -0.04 7.15 6.94 2jz4A20 TYR 72 HE2 -0.25 0.05 -0.01 -0.04 6.85 6.60 2jz4A20 ILE 73 H 0.12 0.23 0.20 -0.55 8.25 8.24 2jz4A20 ILE 73 HA 0.13 0.13 0.79 -0.75 4.18 4.47 2jz4A20 ILE 73 HB -0.04 0.00 0.12 -0.04 1.89 1.94 2jz4A20 ILE 73 HG12 0.12 -0.01 -0.11 -0.04 1.49 1.45 2jz4A20 ILE 73 HG13 0.06 -0.04 -0.06 -0.04 1.21 1.14 2jz4A20 ILE 73 HG23 0.09 -0.01 -0.02 -0.04 0.93 0.95 2jz4A20 ILE 73 HD13 -0.29 0.02 -0.07 -0.04 0.88 0.49 2jz4A20 VAL 74 H 0.15 0.65 0.44 -0.55 8.24 8.94 2jz4A20 VAL 74 HA 0.20 0.15 0.81 -0.75 4.13 4.53 2jz4A20 VAL 74 HB 0.20 0.03 0.02 -0.04 2.12 2.33 2jz4A20 VAL 74 HG13 0.31 0.01 -0.17 -0.04 0.97 1.08 2jz4A20 VAL 74 HG23 0.14 0.01 -0.28 -0.04 0.95 0.77 2jz4A20 ALA 75 H 0.17 0.30 0.32 -0.55 8.40 8.64 2jz4A20 ALA 75 HA 0.30 0.08 0.56 -0.75 4.34 4.52 2jz4A20 ALA 75 HB3 0.10 0.03 -0.07 -0.04 1.41 1.43 2jz4A20 VAL 76 H 0.17 0.15 0.02 -0.55 8.24 8.03 2jz4A20 VAL 76 HA 0.13 0.19 0.82 -0.75 4.13 4.51 2jz4A20 VAL 76 HB 0.15 -0.07 0.06 -0.04 2.12 2.22 2jz4A20 VAL 76 HG13 0.08 0.02 -0.19 -0.04 0.97 0.84 2jz4A20 VAL 76 HG23 0.29 0.01 -0.27 -0.04 0.95 0.93 2jz4A20 GLN 77 H -0.05 0.74 0.22 -0.55 8.47 8.84 2jz4A20 GLN 77 HA -0.04 0.15 0.89 -0.75 4.36 4.61 2jz4A20 GLN 77 HB2 -0.07 -0.04 0.11 -0.04 2.15 2.10 2jz4A20 GLN 77 HB3 -0.03 0.03 0.05 -0.04 2.02 2.03 2jz4A20 GLN 77 HG2 -0.01 -0.04 -0.05 -0.04 2.40 2.27 2jz4A20 GLN 77 HG3 -0.02 0.06 -0.01 -0.04 2.39 2.38 2jz4A20 GLN 77 HE21 -0.02 -0.01 -0.05 -0.04 6.97 6.86 2jz4A20 GLN 77 HE22 -0.03 0.01 -0.06 -0.04 7.69 7.58 2jz4A20 VAL 78 H -0.02 0.62 0.35 -0.55 8.24 8.64 2jz4A20 VAL 78 HA -0.02 0.14 0.72 -0.75 4.13 4.23 2jz4A20 VAL 78 HB -0.08 -0.06 -0.13 -0.04 2.12 1.82 2jz4A20 VAL 78 HG13 -0.36 0.03 -0.11 -0.04 0.97 0.49 2jz4A20 VAL 78 HG23 0.19 0.05 0.05 -0.04 0.95 1.20 2jz4A20 THR 79 H 0.11 0.58 0.35 -0.55 8.28 8.78 2jz4A20 THR 79 HA 0.07 0.12 0.84 -0.75 4.39 4.67 2jz4A20 THR 79 HB -0.00 0.04 -0.04 -0.04 4.32 4.28 2jz4A20 THR 79 HG23 -0.00 0.04 -0.06 -0.04 1.22 1.16 2jz4A20 TYR 80 H -0.38 0.61 0.25 -0.55 8.29 8.23 2jz4A20 TYR 80 HA 0.03 0.04 0.83 -0.75 4.56 4.70 2jz4A20 TYR 80 HB2 -0.01 0.03 -0.09 -0.04 3.06 2.95 2jz4A20 TYR 80 HB3 0.05 0.04 -0.20 -0.04 2.98 2.83 2jz4A20 TYR 80 HD2 -0.01 -0.00 -0.40 -0.04 7.15 6.70 2jz4A20 TYR 80 HE2 -0.39 0.02 -0.23 -0.04 6.85 6.21 2jz4A20 ASP 81 H 0.17 0.62 0.37 -0.55 8.40 9.01 2jz4A20 ASP 81 HA 0.08 0.06 0.42 -0.75 4.63 4.44 2jz4A20 ASP 81 HB2 -0.02 0.02 -0.17 -0.04 2.71 2.50 2jz4A20 ASP 81 HB3 0.02 0.07 0.03 -0.04 2.70 2.79 2jz4A20 ASN 82 H 0.05 0.18 0.21 -0.55 8.53 8.42 2jz4A20 ASN 82 HA 0.06 0.14 0.82 -0.75 4.76 5.03 2jz4A20 ASN 82 HB2 0.05 0.08 0.02 -0.04 2.88 3.00 2jz4A20 ASN 82 HB3 0.05 -0.07 0.08 -0.04 2.79 2.81 2jz4A20 ASN 82 HD21 0.01 0.55 -0.02 -0.04 7.03 7.53 2jz4A20 ASN 82 HD22 -0.01 0.39 0.06 -0.04 7.74 8.14 2jz4A20 VAL 83 H 0.04 0.26 0.06 -0.55 8.24 8.05 2jz4A20 VAL 83 HA 0.08 0.13 0.90 -0.75 4.13 4.48 2jz4A20 VAL 83 HB 0.05 0.05 -0.04 -0.04 2.12 2.14 2jz4A20 VAL 83 HG13 0.04 -0.01 -0.09 -0.04 0.97 0.87 2jz4A20 VAL 83 HG23 0.06 0.00 -0.17 -0.04 0.95 0.79 2jz4A20 PHE 84 H 0.20 0.15 0.12 -0.55 8.34 8.25 2jz4A20 PHE 84 HA 0.00 0.02 0.42 -0.75 4.62 4.31 2jz4A20 PHE 84 HB2 0.00 0.02 0.13 -0.04 3.15 3.27 2jz4A20 PHE 84 HB3 0.00 0.00 0.16 -0.04 3.06 3.18 2jz4A20 PHE 84 HD2 0.00 0.00 -0.06 -0.04 7.28 7.18 2jz4A20 PHE 84 HE2 0.00 0.00 -0.03 -0.04 7.38 7.31 2jz4A20 PHE 84 HZ -0.00 0.00 -0.02 -0.04 7.32 7.26 2jz4A20 GLY 85 H -0.47 0.14 0.25 -0.55 8.43 7.81 2jz4A20 GLY 85 HA2 -0.41 -0.01 0.33 -0.51 4.01 3.41 2jz4A20 GLY 85 HA3 -0.17 0.16 0.77 -0.51 4.01 4.26 2jz4A20 GLN 86 H -0.11 0.47 0.21 -0.55 8.47 8.49 2jz4A20 GLN 86 HA -0.07 0.10 0.81 -0.75 4.36 4.45 2jz4A20 GLN 86 HB2 -0.01 0.10 0.03 -0.04 2.15 2.23 2jz4A20 GLN 86 HB3 -0.03 -0.14 0.04 -0.04 2.02 1.85 2jz4A20 GLN 86 HG2 -0.03 0.11 -0.21 -0.04 2.40 2.23 2jz4A20 GLN 86 HG3 -0.01 0.04 -0.38 -0.04 2.39 2.00 2jz4A20 GLN 86 HE21 0.03 0.02 -0.14 -0.04 6.97 6.84 2jz4A20 GLN 86 HE22 0.04 -0.02 -0.10 -0.04 7.69 7.57 2jz4A20 ASP 87 H -0.07 0.13 0.17 -0.55 8.40 8.08 2jz4A20 ASP 87 HA -0.05 0.15 0.68 -0.75 4.63 4.65 2jz4A20 ASP 87 HB2 -0.07 0.00 0.08 -0.04 2.71 2.68 2jz4A20 ASP 87 HB3 -0.06 0.02 0.09 -0.04 2.70 2.72 2jz4A20 SER 88 H -0.07 -0.07 -0.06 -0.55 8.46 7.72 2jz4A20 SER 88 HA -0.11 -0.09 0.28 -0.75 4.49 3.82 2jz4A20 SER 88 HB2 -0.21 0.01 0.04 -0.04 3.95 3.74 2jz4A20 SER 88 HB3 -0.05 0.07 -0.07 -0.04 3.93 3.84 2jz4A20 ASP 89 H 0.03 0.28 0.13 -0.55 8.40 8.30 2jz4A20 ASP 89 HA 0.07 0.23 0.56 -0.75 4.63 4.74 2jz4A20 ASP 89 HB2 -0.00 0.12 -0.43 -0.04 2.71 2.35 2jz4A20 ASP 89 HB3 -0.02 -0.19 -0.40 -0.04 2.70 2.05 2jz4A20 ILE 90 H 0.12 0.62 0.34 -0.55 8.25 8.78 2jz4A20 ILE 90 HA 0.11 0.23 0.99 -0.75 4.18 4.76 2jz4A20 ILE 90 HB 0.05 0.10 -0.03 -0.04 1.89 1.97 2jz4A20 ILE 90 HG12 0.08 0.07 0.09 -0.04 1.49 1.69 2jz4A20 ILE 90 HG13 0.06 0.15 -0.10 -0.04 1.21 1.29 2jz4A20 ILE 90 HG23 0.10 -0.02 -0.24 -0.04 0.93 0.74 2jz4A20 ILE 90 HD13 0.10 -0.07 -0.26 -0.04 0.88 0.61 2jz4A20 ILE 91 H 0.06 0.48 0.30 -0.55 8.25 8.54 2jz4A20 ILE 91 HA 0.18 0.07 0.75 -0.75 4.18 4.43 2jz4A20 ILE 91 HB 0.04 -0.04 0.14 -0.04 1.89 1.99 2jz4A20 ILE 91 HG12 0.06 0.16 -0.26 -0.04 1.49 1.41 2jz4A20 ILE 91 HG13 0.07 -0.06 -0.18 -0.04 1.21 1.00 2jz4A20 ILE 91 HG23 0.08 0.01 -0.08 -0.04 0.93 0.90 2jz4A20 ILE 91 HD13 0.18 -0.07 -0.00 -0.04 0.88 0.94 2jz4A20 THR 92 H 0.10 0.32 0.16 -0.55 8.28 8.31 2jz4A20 THR 92 HA 0.03 0.07 0.49 -0.75 4.39 4.23 2jz4A20 THR 92 HB 0.01 0.18 -0.05 -0.04 4.32 4.42 2jz4A20 THR 92 HG23 0.03 0.01 -0.16 -0.04 1.22 1.06 2jz4A20 SER 93 H 0.05 0.33 0.12 -0.55 8.46 8.41 2jz4A20 SER 93 HA 0.01 0.36 0.21 -0.75 4.49 4.32 2jz4A20 SER 93 HB2 -0.01 0.07 -0.67 -0.04 3.95 3.30 2jz4A20 SER 93 HB3 -0.03 -0.06 -0.42 -0.04 3.93 3.38 2jz4A20 ILE 94 H -0.06 0.25 -0.06 -0.55 8.25 7.83 2jz4A20 ILE 94 HA -0.18 0.18 0.81 -0.75 4.18 4.24 2jz4A20 ILE 94 HB -0.15 0.01 0.03 -0.04 1.89 1.74 2jz4A20 ILE 94 HG12 -0.03 -0.02 -0.12 -0.04 1.49 1.28 2jz4A20 ILE 94 HG13 -0.03 0.12 -0.33 -0.04 1.21 0.92 2jz4A20 ILE 94 HG23 -0.64 -0.01 -0.15 -0.04 0.93 0.09 2jz4A20 ILE 94 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 2jz4A20 THR 95 H -0.30 0.78 0.19 -0.55 8.28 8.40 2jz4A20 THR 95 HA -0.44 0.20 0.77 -0.75 4.39 4.16 2jz4A20 THR 95 HB -0.15 -0.08 0.10 -0.04 4.32 4.16 2jz4A20 THR 95 HG23 -0.18 0.02 -0.20 -0.04 1.22 0.82 2jz4A20 PHE 96 H -0.46 0.16 0.11 -0.55 8.34 7.60 2jz4A20 PHE 96 HA -0.06 0.16 0.80 -0.75 4.62 4.77 2jz4A20 PHE 96 HB2 -0.44 -0.03 0.05 -0.04 3.15 2.68 2jz4A20 PHE 96 HB3 -0.07 -0.00 0.04 -0.04 3.06 2.99 2jz4A20 PHE 96 HD2 -0.57 0.02 -0.01 -0.04 7.28 6.68 2jz4A20 PHE 96 HE2 -0.02 0.03 -0.10 -0.04 7.38 7.25 2jz4A20 PHE 96 HZ 0.05 0.02 -0.11 -0.04 7.32 7.24 2jz4A20 ASN 97 H 0.19 0.44 0.33 -0.55 8.53 8.95 2jz4A20 ASN 97 HA 0.08 0.26 0.98 -0.75 4.76 5.32 2jz4A20 ASN 97 HB2 0.10 -0.17 0.13 -0.04 2.88 2.90 2jz4A20 ASN 97 HB3 0.06 0.12 -0.01 -0.04 2.79 2.92 2jz4A20 ASN 97 HD21 0.00 0.33 -0.82 -0.04 7.03 6.50 2jz4A20 ASN 97 HD22 -0.02 -0.00 -0.24 -0.04 7.74 7.43 2jz4A20 THR 98 H 0.08 0.70 0.24 -0.55 8.28 8.75 2jz4A20 THR 98 HA 0.11 0.18 0.97 -0.75 4.39 4.90 2jz4A20 THR 98 HB 0.03 -0.03 0.16 -0.04 4.32 4.44 2jz4A20 THR 98 HG23 0.17 0.02 -0.16 -0.04 1.22 1.21 2jz4A20 PHE 99 H 0.02 0.62 0.37 -0.55 8.34 8.80 2jz4A20 PHE 99 HA -0.06 0.13 0.44 -0.75 4.62 4.37 2jz4A20 PHE 99 HB2 -0.41 0.06 0.11 -0.04 3.15 2.87 2jz4A20 PHE 99 HB3 -0.72 -0.10 0.20 -0.04 3.06 2.41 2jz4A20 PHE 99 HD2 -0.20 -0.01 0.02 -0.04 7.28 7.05 2jz4A20 PHE 99 HE2 -0.01 0.01 0.00 -0.04 7.38 7.34 2jz4A20 PHE 99 HZ 0.02 0.00 0.00 -0.04 7.32 7.30 2jz4A20 LYS 100 H -0.09 -0.02 -0.25 -0.55 8.42 7.51 2jz4A20 LYS 100 HA -0.33 0.18 0.48 -0.75 4.32 3.89 2jz4A20 LYS 100 HB2 -0.06 -0.08 0.02 -0.04 1.87 1.71 2jz4A20 LYS 100 HB3 -0.10 0.07 0.12 -0.04 1.79 1.84 2jz4A20 LYS 100 HG2 -0.06 -0.13 0.09 -0.04 1.46 1.32 2jz4A20 LYS 100 HG3 -0.04 0.02 0.02 -0.04 1.46 1.41 2jz4A20 LYS 100 HD2 -0.10 0.01 -0.15 -0.04 1.69 1.42 2jz4A20 LYS 100 HD3 -0.00 0.05 -0.00 -0.04 1.68 1.68 2jz4A20 LYS 100 HE2 0.00 0.05 -0.02 -0.04 2.99 2.98 2jz4A20 LYS 100 HE3 -0.04 -0.03 -0.01 -0.04 2.99 2.88 2jz4A20 GLY 101 H -0.10 0.33 -0.55 -0.55 8.43 7.57 2jz4A20 GLY 101 HA2 -0.05 0.06 0.24 -0.51 4.01 3.75 2jz4A20 GLY 101 HA3 -0.08 0.12 0.55 -0.51 4.01 4.08 2jz4A20 LYS 102 H -0.02 -0.10 -0.28 -0.55 8.42 7.47 2jz4A20 LYS 102 HA 0.00 0.18 0.57 -0.75 4.32 4.31 2jz4A20 LYS 102 HB2 0.00 0.07 -0.02 -0.04 1.87 1.88 2jz4A20 LYS 102 HB3 0.03 -0.14 0.01 -0.04 1.79 1.65 2jz4A20 LYS 102 HG2 0.06 -0.03 -0.07 -0.04 1.46 1.38 2jz4A20 LYS 102 HG3 0.09 -0.02 -0.32 -0.04 1.46 1.18 2jz4A20 LYS 102 HD2 0.02 -0.05 0.12 -0.04 1.69 1.74 2jz4A20 LYS 102 HD3 0.02 -0.01 0.01 -0.04 1.68 1.66 2jz4A20 LYS 102 HE2 0.07 0.11 -0.09 -0.04 2.99 3.04 2jz4A20 LYS 102 HE3 0.03 0.01 0.02 -0.04 2.99 3.01 2jz4A20 THR 103 H 0.02 0.28 0.19 -0.55 8.28 8.22 2jz4A20 THR 103 HA 0.03 0.16 0.90 -0.75 4.39 4.73 2jz4A20 THR 103 HB -0.04 0.10 0.05 -0.04 4.32 4.40 2jz4A20 THR 103 HG23 0.00 0.02 -0.17 -0.04 1.22 1.03 2jz4A20 SER 104 H -0.05 0.40 0.21 -0.55 8.46 8.48 2jz4A20 SER 104 HA -0.00 0.08 0.62 -0.75 4.49 4.44 2jz4A20 SER 104 HB2 -0.50 0.06 0.13 -0.04 3.95 3.60 2jz4A20 SER 104 HB3 -0.05 0.03 0.18 -0.04 3.93 4.04 2jz4A20 PRO 105 HA -0.17 0.13 0.56 -0.51 4.44 4.45 2jz4A20 PRO 105 HB2 -0.12 0.09 -0.03 -0.04 2.28 2.18 2jz4A20 PRO 105 HB3 -0.08 0.01 0.10 -0.04 2.02 2.00 2jz4A20 PRO 105 HG2 -0.24 0.02 -0.06 -0.04 2.03 1.71 2jz4A20 PRO 105 HG3 0.03 0.03 0.05 -0.04 2.03 2.10 2jz4A20 PRO 105 HD2 -0.28 0.04 0.23 -0.04 3.68 3.63 2jz4A20 PRO 105 HD3 -0.03 0.13 0.21 -0.04 3.65 3.92 2jz4A20 PRO 106 HA -0.25 0.09 0.24 -0.51 4.44 4.02 2jz4A20 PRO 106 HB2 -0.08 -0.02 -0.16 -0.04 2.28 1.98 2jz4A20 PRO 106 HB3 -0.11 0.02 -0.07 -0.04 2.02 1.82 2jz4A20 PRO 106 HG2 -0.07 0.07 0.11 -0.04 2.03 2.10 2jz4A20 PRO 106 HG3 -0.07 0.02 0.04 -0.04 2.03 1.98 2jz4A20 PRO 106 HD2 -0.11 0.08 0.16 -0.04 3.68 3.78 2jz4A20 PRO 106 HD3 -0.12 0.15 0.15 -0.04 3.65 3.78 2jz4A20 TYR 107 H -0.31 0.63 0.28 -0.55 8.29 8.34 2jz4A20 TYR 107 HA -0.04 0.07 0.47 -0.75 4.56 4.30 2jz4A20 TYR 107 HB2 -0.11 -0.05 0.25 -0.04 3.06 3.12 2jz4A20 TYR 107 HB3 -0.02 0.02 0.02 -0.04 2.98 2.96 2jz4A20 TYR 107 HD2 -0.12 -0.02 -0.05 -0.04 7.15 6.92 2jz4A20 TYR 107 HE2 -0.11 -0.07 -0.01 -0.04 6.85 6.62 2jz4A20 GLY 108 H 0.04 0.61 0.18 -0.55 8.43 8.71 2jz4A20 GLY 108 HA2 0.03 -0.09 0.37 -0.51 4.01 3.82 2jz4A20 GLY 108 HA3 0.03 0.28 0.77 -0.51 4.01 4.58 2jz4A20 LEU 109 H 0.00 0.74 0.08 -0.55 8.37 8.66 2jz4A20 LEU 109 HA -0.01 0.05 0.69 -0.75 4.35 4.32 2jz4A20 LEU 109 HB2 0.00 0.03 -0.04 -0.04 1.64 1.59 2jz4A20 LEU 109 HB3 0.00 0.03 0.06 -0.04 1.64 1.69 2jz4A20 LEU 109 HG -0.01 0.20 -0.16 -0.04 1.64 1.62 2jz4A20 LEU 109 HD13 -0.01 -0.05 0.08 -0.04 0.93 0.91 2jz4A20 LEU 109 HD23 -0.00 -0.01 0.03 -0.04 0.89 0.87 2jz4A20 GLU 110 H -0.02 0.10 0.04 -0.55 8.60 8.17 2jz4A20 GLU 110 HA -0.03 0.05 0.44 -0.75 4.29 4.00 2jz4A20 GLU 110 HB2 -0.03 -0.01 0.04 -0.04 2.09 2.04 2jz4A20 GLU 110 HB3 -0.03 0.03 -0.10 -0.04 1.99 1.84 2jz4A20 GLU 110 HG2 -0.03 -0.03 0.05 -0.04 2.34 2.29 2jz4A20 GLU 110 HG3 -0.04 -0.04 -0.12 -0.04 2.34 2.09 2jz4A20 THR 111 H -0.05 0.25 0.15 -0.55 8.28 8.08 2jz4A20 THR 111 HA -0.04 0.14 0.71 -0.75 4.39 4.45 2jz4A20 THR 111 HB -0.10 0.14 0.05 -0.04 4.32 4.36 2jz4A20 THR 111 HG23 -0.05 -0.04 0.09 -0.04 1.22 1.19 2jz4A20 GLN 112 H -0.06 0.14 0.15 -0.55 8.47 8.15 2jz4A20 GLN 112 HA -0.05 0.09 0.44 -0.75 4.36 4.09 2jz4A20 GLN 112 HB2 -0.04 0.01 0.12 -0.04 2.15 2.20 2jz4A20 GLN 112 HB3 -0.05 -0.03 0.13 -0.04 2.02 2.03 2jz4A20 GLN 112 HG2 -0.05 0.01 -0.19 -0.04 2.40 2.13 2jz4A20 GLN 112 HG3 -0.03 0.02 0.06 -0.04 2.39 2.39 2jz4A20 GLN 112 HE21 -0.02 0.00 0.02 -0.04 6.97 6.93 2jz4A20 GLN 112 HE22 -0.02 -0.00 0.01 -0.04 7.69 7.64 2jz4A20 LYS 113 H -0.14 -0.00 -0.09 -0.55 8.42 7.63 2jz4A20 LYS 113 HA -0.24 0.05 0.60 -0.75 4.32 3.97 2jz4A20 LYS 113 HB2 -0.30 0.03 0.34 -0.04 1.87 1.90 2jz4A20 LYS 113 HB3 -0.87 0.03 0.12 -0.04 1.79 1.03 2jz4A20 LYS 113 HG2 -0.12 -0.04 0.07 -0.04 1.46 1.33 2jz4A20 LYS 113 HG3 -0.11 -0.05 0.15 -0.04 1.46 1.42 2jz4A20 LYS 113 HD2 -0.06 0.01 -0.01 -0.04 1.69 1.59 2jz4A20 LYS 113 HD3 -0.08 0.03 0.04 -0.04 1.68 1.63 2jz4A20 LYS 113 HE2 0.05 0.02 0.01 -0.04 2.99 3.03 2jz4A20 LYS 113 HE3 -0.01 -0.01 0.04 -0.04 2.99 2.97 2jz4A20 LYS 114 H -0.18 0.27 0.31 -0.55 8.42 8.26 2jz4A20 LYS 114 HA -0.05 0.01 0.72 -0.75 4.32 4.25 2jz4A20 LYS 114 HB2 0.04 0.06 0.17 -0.04 1.87 2.11 2jz4A20 LYS 114 HB3 -0.05 0.10 -0.12 -0.04 1.79 1.67 2jz4A20 LYS 114 HG2 -0.04 0.17 -0.01 -0.04 1.46 1.54 2jz4A20 LYS 114 HG3 0.02 -0.06 -0.11 -0.04 1.46 1.27 2jz4A20 LYS 114 HD2 -0.03 0.11 -0.05 -0.04 1.69 1.68 2jz4A20 LYS 114 HD3 -0.01 -0.04 -0.02 -0.04 1.68 1.56 2jz4A20 LYS 114 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 2jz4A20 LYS 114 HE3 -0.01 -0.04 -0.06 -0.04 2.99 2.84 2jz4A20 PHE 115 H 0.41 0.74 0.38 -0.55 8.34 9.32 2jz4A20 PHE 115 HA 0.06 0.10 0.64 -0.75 4.62 4.66 2jz4A20 PHE 115 HB2 0.09 0.02 0.15 -0.04 3.15 3.37 2jz4A20 PHE 115 HB3 0.23 0.07 -0.17 -0.04 3.06 3.15 2jz4A20 PHE 115 HD2 0.18 0.03 -0.14 -0.04 7.28 7.31 2jz4A20 PHE 115 HE2 0.05 -0.04 -0.12 -0.04 7.38 7.23 2jz4A20 PHE 115 HZ -0.07 0.13 0.03 -0.04 7.32 7.37 2jz4A20 VAL 116 H 0.10 0.31 0.26 -0.55 8.24 8.37 2jz4A20 VAL 116 HA -0.15 0.33 0.93 -0.75 4.13 4.48 2jz4A20 VAL 116 HB -0.00 0.03 -0.08 -0.04 2.12 2.03 2jz4A20 VAL 116 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 2jz4A20 VAL 116 HG23 -0.02 -0.03 0.05 -0.04 0.95 0.91 2jz4A20 LEU 117 H -0.12 0.19 0.18 -0.55 8.37 8.07 2jz4A20 LEU 117 HA -0.19 0.25 0.80 -0.75 4.35 4.46 2jz4A20 LEU 117 HB2 0.01 -0.04 -0.02 -0.04 1.64 1.55 2jz4A20 LEU 117 HB3 -0.25 -0.01 0.05 -0.04 1.64 1.40 2jz4A20 LEU 117 HG -0.24 0.03 -0.13 -0.04 1.64 1.26 2jz4A20 LEU 117 HD13 0.11 0.03 -0.04 -0.04 0.93 0.99 2jz4A20 LEU 117 HD23 -0.04 0.04 -0.15 -0.04 0.89 0.69 2jz4A20 LYS 118 H -0.21 -0.03 -0.05 -0.55 8.42 7.57 2jz4A20 LYS 118 HA -0.53 -0.03 0.38 -0.75 4.32 3.38 2jz4A20 LYS 118 HB2 -0.00 0.15 0.12 -0.04 1.87 2.10 2jz4A20 LYS 118 HB3 -0.01 -0.13 0.18 -0.04 1.79 1.79 2jz4A20 LYS 118 HG2 -0.01 -0.02 0.02 -0.04 1.46 1.41 2jz4A20 LYS 118 HG3 -0.06 -0.06 0.03 -0.04 1.46 1.32 2jz4A20 LYS 118 HD2 -0.01 -0.05 -0.03 -0.04 1.69 1.56 2jz4A20 LYS 118 HD3 -0.04 0.08 -0.16 -0.04 1.68 1.52 2jz4A20 LYS 118 HE2 0.03 0.00 -0.01 -0.04 2.99 2.97 2jz4A20 LYS 118 HE3 0.02 -0.05 -0.02 -0.04 2.99 2.90 2jz4A20 ASP 119 H -0.35 0.04 0.18 -0.55 8.40 7.72 2jz4A20 ASP 119 HA -0.13 0.16 0.54 -0.75 4.63 4.44 2jz4A20 ASP 119 HB2 -0.00 -0.06 0.19 -0.04 2.71 2.80 2jz4A20 ASP 119 HB3 -0.07 0.11 0.14 -0.04 2.70 2.85 2jz4A20 LYS 120 H -0.01 0.05 0.21 -0.55 8.42 8.11 2jz4A20 LYS 120 HA 0.01 0.25 0.81 -0.75 4.32 4.64 2jz4A20 LYS 120 HB2 -0.00 -0.01 0.03 -0.04 1.87 1.84 2jz4A20 LYS 120 HB3 0.00 0.04 0.11 -0.04 1.79 1.90 2jz4A20 LYS 120 HG2 -0.00 0.01 -0.02 -0.04 1.46 1.40 2jz4A20 LYS 120 HG3 -0.01 0.16 -0.30 -0.04 1.46 1.27 2jz4A20 LYS 120 HD2 -0.02 -0.09 -0.05 -0.04 1.69 1.49 2jz4A20 LYS 120 HD3 -0.01 -0.01 -0.02 -0.04 1.68 1.60 2jz4A20 LYS 120 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 2jz4A20 LYS 120 HE3 -0.01 -0.02 -0.04 -0.04 2.99 2.88 2jz4A20 ASN 121 H 0.01 -0.10 0.15 -0.55 8.53 8.04 2jz4A20 ASN 121 HA 0.01 0.19 0.54 -0.75 4.76 4.75 2jz4A20 ASN 121 HB2 0.01 -0.02 0.12 -0.04 2.88 2.96 2jz4A20 ASN 121 HB3 0.02 -0.04 0.03 -0.04 2.79 2.76 2jz4A20 ASN 121 HD21 0.00 -0.05 -0.07 -0.04 7.03 6.88 2jz4A20 ASN 121 HD22 -0.00 0.05 0.01 -0.04 7.74 7.76 2jz4A20 GLY 122 H 0.04 -0.04 -0.42 -0.55 8.43 7.46 2jz4A20 GLY 122 HA2 0.05 0.06 0.19 -0.51 4.01 3.80 2jz4A20 GLY 122 HA3 0.02 0.17 0.61 -0.51 4.01 4.30 2jz4A20 GLY 123 H 0.07 -0.18 -0.15 -0.55 8.43 7.62 2jz4A20 GLY 123 HA2 0.02 0.06 0.06 -0.51 4.01 3.64 2jz4A20 GLY 123 HA3 0.11 -0.03 0.01 -0.51 4.01 3.59 2jz4A20 LYS 124 H -0.01 0.44 0.08 -0.55 8.42 8.37 2jz4A20 LYS 124 HA -0.01 0.16 0.75 -0.75 4.32 4.46 2jz4A20 LYS 124 HB2 -0.26 0.01 -0.04 -0.04 1.87 1.54 2jz4A20 LYS 124 HB3 -0.19 0.08 0.14 -0.04 1.79 1.77 2jz4A20 LYS 124 HG2 -0.20 0.19 0.10 -0.04 1.46 1.50 2jz4A20 LYS 124 HG3 -0.24 -0.02 0.13 -0.04 1.46 1.28 2jz4A20 LYS 124 HD2 -0.74 -0.03 0.02 -0.04 1.69 0.90 2jz4A20 LYS 124 HD3 -1.11 -0.03 0.01 -0.04 1.68 0.52 2jz4A20 LYS 124 HE2 -0.31 -0.09 0.03 -0.04 2.99 2.58 2jz4A20 LYS 124 HE3 -0.24 0.12 0.02 -0.04 2.99 2.85 2jz4A20 LEU 125 H -0.12 0.35 0.24 -0.55 8.37 8.30 2jz4A20 LEU 125 HA -0.57 0.12 0.68 -0.75 4.35 3.82 2jz4A20 LEU 125 HB2 -0.29 0.03 0.03 -0.04 1.64 1.37 2jz4A20 LEU 125 HB3 -0.16 -0.05 0.11 -0.04 1.64 1.50 2jz4A20 LEU 125 HG -0.24 -0.01 0.00 -0.04 1.64 1.35 2jz4A20 LEU 125 HD13 -0.64 0.01 -0.09 -0.04 0.93 0.17 2jz4A20 LEU 125 HD23 -0.15 -0.01 -0.09 -0.04 0.89 0.59 2jz4A20 VAL 126 H -0.17 0.46 0.43 -0.55 8.24 8.40 2jz4A20 VAL 126 HA -0.12 0.22 0.95 -0.75 4.13 4.43 2jz4A20 VAL 126 HB -0.01 -0.08 -0.02 -0.04 2.12 1.97 2jz4A20 VAL 126 HG13 -0.10 -0.00 0.00 -0.04 0.97 0.82 2jz4A20 VAL 126 HG23 -0.07 0.02 -0.19 -0.04 0.95 0.67 2jz4A20 GLY 127 H -0.02 0.15 0.38 -0.55 8.43 8.40 2jz4A20 GLY 127 HA2 -0.23 0.09 0.49 -0.51 4.01 3.85 2jz4A20 GLY 127 HA3 -0.03 0.02 0.46 -0.51 4.01 3.95 2jz4A20 PHE 128 H -0.34 0.19 0.26 -0.55 8.34 7.89 2jz4A20 PHE 128 HA -0.12 0.18 0.76 -0.75 4.62 4.69 2jz4A20 PHE 128 HB2 0.02 0.05 0.18 -0.04 3.15 3.36 2jz4A20 PHE 128 HB3 0.02 0.04 0.04 -0.04 3.06 3.12 2jz4A20 PHE 128 HD2 0.05 0.03 -0.26 -0.04 7.28 7.06 2jz4A20 PHE 128 HE2 0.20 0.02 -0.03 -0.04 7.38 7.54 2jz4A20 PHE 128 HZ 0.47 -0.00 -0.02 -0.04 7.32 7.72 2jz4A20 HIS 129 H 0.08 0.48 0.15 -0.55 8.41 8.57 2jz4A20 HIS 129 HA 0.02 0.11 0.39 -0.75 4.63 4.40 2jz4A20 HIS 129 HB2 0.05 -0.09 0.02 -0.04 3.26 3.20 2jz4A20 HIS 129 HB3 0.05 0.18 -0.11 -0.04 3.20 3.28 2jz4A20 HIS 129 HD2 0.07 -0.01 -0.13 -0.04 6.97 6.86 2jz4A20 HIS 129 HE1 -0.21 0.36 -0.13 -0.04 7.75 7.73 2jz4A20 GLY 130 H 0.18 0.10 -0.15 -0.55 8.43 8.01 2jz4A20 GLY 130 HA2 0.06 -0.05 0.29 -0.51 4.01 3.80 2jz4A20 GLY 130 HA3 0.08 0.29 0.46 -0.51 4.01 4.33 2jz4A20 ARG 131 H 0.14 0.11 0.10 -0.55 8.46 8.26 2jz4A20 ARG 131 HA 0.23 0.11 0.51 -0.75 4.34 4.44 2jz4A20 ARG 131 HB2 0.10 -0.03 0.18 -0.04 1.90 2.11 2jz4A20 ARG 131 HB3 0.11 0.06 -0.11 -0.04 1.80 1.82 2jz4A20 ARG 131 HG2 0.06 0.04 0.01 -0.04 1.67 1.74 2jz4A20 ARG 131 HG3 0.12 -0.02 -0.00 -0.04 1.67 1.73 2jz4A20 ARG 131 HD2 0.14 -0.20 0.11 -0.04 3.22 3.24 2jz4A20 ARG 131 HD3 0.09 0.02 0.08 -0.04 3.22 3.37 2jz4A20 ALA 132 H 0.12 0.30 0.32 -0.55 8.40 8.60 2jz4A20 ALA 132 HA 0.06 0.03 0.82 -0.75 4.34 4.50 2jz4A20 ALA 132 HB3 -0.21 0.03 0.04 -0.04 1.41 1.23 2jz4A20 GLY 133 H -0.22 0.38 0.08 -0.55 8.43 8.13 2jz4A20 GLY 133 HA2 -0.12 0.14 0.44 -0.51 4.01 3.96 2jz4A20 GLY 133 HA3 0.06 -0.06 0.54 -0.51 4.01 4.04 2jz4A20 GLU 134 H 0.08 0.16 0.18 -0.55 8.60 8.47 2jz4A20 GLU 134 HA -0.05 0.15 0.59 -0.75 4.29 4.23 2jz4A20 GLU 134 HB2 0.08 0.01 0.08 -0.04 2.09 2.22 2jz4A20 GLU 134 HB3 0.01 0.03 0.14 -0.04 1.99 2.13 2jz4A20 GLU 134 HG2 0.05 -0.04 0.08 -0.04 2.34 2.39 2jz4A20 GLU 134 HG3 0.03 0.04 0.05 -0.04 2.34 2.41 2jz4A20 ALA 135 H -0.44 0.06 -0.16 -0.55 8.40 7.32 2jz4A20 ALA 135 HA -0.22 0.22 0.40 -0.75 4.34 3.98 2jz4A20 ALA 135 HB3 -0.32 0.03 -0.16 -0.04 1.41 0.92 2jz4A20 LEU 136 H -0.22 0.29 0.01 -0.55 8.37 7.90 2jz4A20 LEU 136 HA -0.23 0.08 0.69 -0.75 4.35 4.14 2jz4A20 LEU 136 HB2 -0.10 0.05 0.01 -0.04 1.64 1.56 2jz4A20 LEU 136 HB3 -0.08 0.02 0.20 -0.04 1.64 1.74 2jz4A20 LEU 136 HG -0.02 -0.03 -0.34 -0.04 1.64 1.22 2jz4A20 LEU 136 HD13 -0.06 0.00 -0.12 -0.04 0.93 0.72 2jz4A20 LEU 136 HD23 -0.00 0.01 -0.07 -0.04 0.89 0.78 2jz4A20 TYR 137 H -0.27 0.24 0.12 -0.55 8.29 7.83 2jz4A20 TYR 137 HA -0.00 0.17 0.71 -0.75 4.56 4.68 2jz4A20 TYR 137 HB2 -0.01 0.20 0.21 -0.04 3.06 3.43 2jz4A20 TYR 137 HB3 -0.02 -0.06 0.02 -0.04 2.98 2.89 2jz4A20 TYR 137 HD2 -0.01 0.18 -0.13 -0.04 7.15 7.15 2jz4A20 TYR 137 HE2 -0.02 -0.05 -0.15 -0.04 6.85 6.59 2jz4A20 ALA 138 H 0.14 0.32 0.10 -0.55 8.40 8.42 2jz4A20 ALA 138 HA 0.01 0.18 0.82 -0.75 4.34 4.60 2jz4A20 ALA 138 HB3 0.02 -0.02 -0.10 -0.04 1.41 1.26 2jz4A20 LEU 139 H 0.12 0.34 0.14 -0.55 8.37 8.42 2jz4A20 LEU 139 HA 0.00 0.14 0.86 -0.75 4.35 4.60 2jz4A20 LEU 139 HB2 0.04 0.01 -0.21 -0.04 1.64 1.45 2jz4A20 LEU 139 HB3 0.11 -0.00 0.05 -0.04 1.64 1.76 2jz4A20 LEU 139 HG 0.05 -0.00 -0.31 -0.04 1.64 1.34 2jz4A20 LEU 139 HD13 0.03 0.00 -0.02 -0.04 0.93 0.91 2jz4A20 LEU 139 HD23 0.06 -0.01 -0.10 -0.04 0.89 0.80 2jz4A20 GLY 140 H -0.13 0.37 0.26 -0.55 8.43 8.38 2jz4A20 GLY 140 HA2 -0.06 0.17 0.76 -0.51 4.01 4.37 2jz4A20 GLY 140 HA3 -0.35 -0.02 0.28 -0.51 4.01 3.41 2jz4A20 ALA 141 H 0.08 0.30 0.11 -0.55 8.40 8.33 2jz4A20 ALA 141 HA -0.06 0.14 0.73 -0.75 4.34 4.40 2jz4A20 ALA 141 HB3 0.08 -0.00 0.01 -0.04 1.41 1.46 2jz4A20 TYR 142 H 0.02 0.40 0.27 -0.55 8.29 8.44 2jz4A20 TYR 142 HA 0.19 0.09 0.84 -0.75 4.56 4.93 2jz4A20 TYR 142 HB2 -0.03 -0.15 0.09 -0.04 3.06 2.93 2jz4A20 TYR 142 HB3 -0.00 0.14 0.02 -0.04 2.98 3.09 2jz4A20 TYR 142 HD2 -0.02 -0.06 -0.10 -0.04 7.15 6.94 2jz4A20 TYR 142 HE2 -0.30 0.10 -0.17 -0.04 6.85 6.44 2jz4A20 PHE 143 H 0.39 0.19 0.04 -0.55 8.34 8.40 2jz4A20 PHE 143 HA 0.04 0.35 0.74 -0.75 4.62 4.99 2jz4A20 PHE 143 HB2 0.06 -0.01 0.12 -0.04 3.15 3.28 2jz4A20 PHE 143 HB3 0.03 -0.08 -0.03 -0.04 3.06 2.94 2jz4A20 PHE 143 HD2 0.06 -0.01 -0.35 -0.04 7.28 6.93 2jz4A20 PHE 143 HE2 0.03 0.07 -0.28 -0.04 7.38 7.17 2jz4A20 PHE 143 HZ 0.03 -0.11 -0.24 -0.04 7.32 6.95 2jz4A20 ALA 144 H 0.02 0.63 0.25 -0.55 8.40 8.75 2jz4A20 ALA 144 HA 0.04 0.05 0.63 -0.75 4.34 4.30 2jz4A20 ALA 144 HB3 -0.02 0.09 0.03 -0.04 1.41 1.47 2jz4A20 THR 145 H -0.03 0.28 0.20 -0.55 8.28 8.18 2jz4A20 THR 145 HA -0.10 0.20 0.70 -0.75 4.39 4.44 2jz4A20 THR 145 HB -0.06 -0.05 -0.14 -0.04 4.32 4.03 2jz4A20 THR 145 HG23 -0.04 0.04 -0.15 -0.04 1.22 1.03 2jz4A20 THR 146 H -0.10 0.11 0.14 -0.55 8.28 7.88 2jz4A20 THR 146 HA -0.08 0.19 0.65 -0.75 4.39 4.40 2jz4A20 THR 146 HB -0.10 0.01 -0.00 -0.04 4.32 4.20 2jz4A20 THR 146 HG23 -0.10 0.02 0.03 -0.04 1.22 1.13 2jz4A20 THR 147 H -0.09 -0.00 0.04 -0.55 8.28 7.68 2jz4A20 THR 147 HA -0.07 0.06 0.47 -0.75 4.39 4.09 2jz4A20 THR 147 HB -0.06 0.04 0.08 -0.04 4.32 4.33 2jz4A20 THR 147 HG23 -0.13 -0.01 0.06 -0.04 1.22 1.09 2jz4A20 THR 148 H -0.05 0.42 0.39 -0.55 8.28 8.49 2jz4A20 THR 148 HA -0.03 0.09 0.58 -0.75 4.39 4.27 2jz4A20 THR 148 HB -0.03 0.06 0.02 -0.04 4.32 4.33 2jz4A20 THR 148 HG23 -0.04 -0.03 -0.26 -0.04 1.22 0.85 2jz4A20 PRO 149 HA -0.03 0.05 0.47 -0.51 4.44 4.43 2jz4A20 PRO 149 HB2 -0.02 0.10 0.01 -0.04 2.28 2.33 2jz4A20 PRO 149 HB3 -0.02 -0.01 0.08 -0.04 2.02 2.04 2jz4A20 PRO 149 HG2 -0.02 0.06 -0.04 -0.04 2.03 1.99 2jz4A20 PRO 149 HG3 -0.02 0.02 0.03 -0.04 2.03 2.03 2jz4A20 PRO 149 HD2 -0.02 0.11 0.18 -0.04 3.68 3.90 2jz4A20 PRO 149 HD3 -0.02 0.12 0.14 -0.04 3.65 3.84 2jz4A20 VAL 150 H -0.02 0.06 0.16 -0.55 8.24 7.89 2jz4A20 VAL 150 HA -0.03 0.09 0.49 -0.75 4.13 3.92 2jz4A20 VAL 150 HB -0.02 -0.03 0.15 -0.04 2.12 2.17 2jz4A20 VAL 150 HG13 -0.03 0.00 -0.06 -0.04 0.97 0.84 2jz4A20 VAL 150 HG23 -0.03 -0.00 0.07 -0.04 0.95 0.95 2jz4A20 THR 151 H -0.03 0.23 0.25 -0.55 8.28 8.18 2jz4A20 THR 151 HA -0.03 0.12 0.78 -0.75 4.39 4.50 2jz4A20 THR 151 HB -0.03 0.08 0.05 -0.04 4.32 4.39 2jz4A20 THR 151 HG23 -0.02 -0.02 -0.19 -0.04 1.22 0.95 2jz4A20 PRO 152 HA -0.06 0.06 0.49 -0.51 4.44 4.42 2jz4A20 PRO 152 HB2 -0.10 -0.03 0.13 -0.04 2.28 2.24 2jz4A20 PRO 152 HB3 -0.06 -0.01 0.10 -0.04 2.02 2.01 2jz4A20 PRO 152 HG2 -0.07 0.17 -0.02 -0.04 2.03 2.07 2jz4A20 PRO 152 HG3 -0.05 -0.01 0.06 -0.04 2.03 1.99 2jz4A20 PRO 152 HD2 -0.04 0.11 0.20 -0.04 3.68 3.90 2jz4A20 PRO 152 HD3 -0.04 0.11 0.17 -0.04 3.65 3.85 2jz4A20 ALA 153 H -0.14 0.00 0.15 -0.55 8.40 7.86 2jz4A20 ALA 153 HA -0.12 0.23 0.44 -0.75 4.34 4.14 2jz4A20 ALA 153 HB3 -0.31 -0.04 0.16 -0.04 1.41 1.17 2jz4A20 LYS 154 H -0.13 0.22 0.30 -0.55 8.42 8.26 2jz4A20 LYS 154 HA -0.10 0.12 0.58 -0.75 4.32 4.16 2jz4A20 LYS 154 HB2 -0.12 0.08 -0.18 -0.04 1.87 1.61 2jz4A20 LYS 154 HB3 -0.14 -0.04 -0.06 -0.04 1.79 1.51 2jz4A20 LYS 154 HG2 -0.09 -0.02 -0.02 -0.04 1.46 1.29 2jz4A20 LYS 154 HG3 -0.09 -0.01 0.10 -0.04 1.46 1.42 2jz4A20 LYS 154 HD2 -0.07 -0.04 0.05 -0.04 1.69 1.59 2jz4A20 LYS 154 HD3 -0.08 0.10 0.16 -0.04 1.68 1.81 2jz4A20 LYS 154 HE2 -0.07 0.07 -0.09 -0.04 2.99 2.86 2jz4A20 LYS 154 HE3 -0.06 -0.05 -0.02 -0.04 2.99 2.82 2jz4A20 LYS 155 H -0.12 0.24 0.13 -0.55 8.42 8.12 2jz4A20 LYS 155 HA -0.42 0.13 0.73 -0.75 4.32 4.01 2jz4A20 LYS 155 HB2 -1.03 0.08 -0.03 -0.04 1.87 0.85 2jz4A20 LYS 155 HB3 -0.58 -0.02 -0.06 -0.04 1.79 1.08 2jz4A20 LYS 155 HG2 -0.13 -0.05 0.07 -0.04 1.46 1.31 2jz4A20 LYS 155 HG3 -0.19 0.05 0.03 -0.04 1.46 1.31 2jz4A20 LYS 155 HD2 -0.09 0.01 -0.02 -0.04 1.69 1.56 2jz4A20 LYS 155 HD3 -0.17 -0.01 -0.03 -0.04 1.68 1.43 2jz4A20 LYS 155 HE2 -0.01 -0.04 -0.07 -0.04 2.99 2.83 2jz4A20 LYS 155 HE3 -0.02 0.00 -0.10 -0.04 2.99 2.83 2jz4A20 LEU 156 H -0.02 0.15 0.04 -0.55 8.37 7.99 2jz4A20 LEU 156 HA -0.05 0.16 0.67 -0.75 4.35 4.38 2jz4A20 LEU 156 HB2 0.04 0.04 0.08 -0.04 1.64 1.76 2jz4A20 LEU 156 HB3 0.01 -0.01 0.15 -0.04 1.64 1.75 2jz4A20 LEU 156 HG -0.06 -0.03 -0.18 -0.04 1.64 1.34 2jz4A20 LEU 156 HD13 -0.04 0.02 -0.02 -0.04 0.93 0.85 2jz4A20 LEU 156 HD23 -0.03 0.01 0.04 -0.04 0.89 0.86 2jz4A20 SER 157 H 0.00 0.16 0.14 -0.55 8.46 8.22 2jz4A20 SER 157 HA 0.02 0.12 0.78 -0.75 4.49 4.65 2jz4A20 SER 157 HB2 -0.01 -0.02 0.09 -0.04 3.95 3.97 2jz4A20 SER 157 HB3 -0.01 0.01 0.07 -0.04 3.93 3.96 2jz4A20 ALA 158 H -0.00 0.16 0.10 -0.55 8.40 8.11 2jz4A20 ALA 158 HA -0.10 0.19 0.75 -0.75 4.34 4.43 2jz4A20 ALA 158 HB3 -0.09 0.01 -0.04 -0.04 1.41 1.25 2jz4A20 ILE 159 H -0.29 0.25 0.17 -0.55 8.25 7.83 2jz4A20 ILE 159 HA -0.16 0.13 0.81 -0.75 4.18 4.20 2jz4A20 ILE 159 HB -0.68 -0.00 0.02 -0.04 1.89 1.18 2jz4A20 ILE 159 HG12 -0.20 -0.05 -0.40 -0.04 1.49 0.81 2jz4A20 ILE 159 HG13 -0.19 0.00 -0.10 -0.04 1.21 0.88 2jz4A20 ILE 159 HG23 -0.42 0.00 -0.11 -0.04 0.93 0.36 2jz4A20 ILE 159 HD13 -0.08 0.02 -0.05 -0.04 0.88 0.73 2jz4A20 GLY 160 H -0.14 0.14 -0.01 -0.55 8.43 7.87 2jz4A20 GLY 160 HA2 -0.12 0.04 0.43 -0.51 4.01 3.85 2jz4A20 GLY 160 HA3 -0.06 0.21 0.64 -0.51 4.01 4.29 2jz4A20 GLY 161 H -0.02 0.38 0.11 -0.55 8.43 8.34 2jz4A20 GLY 161 HA2 -0.04 0.06 0.35 -0.51 4.01 3.88 2jz4A20 GLY 161 HA3 -0.05 0.00 0.40 -0.51 4.01 3.85 2jz4A20 ASP 162 H -0.02 0.08 0.15 -0.55 8.40 8.06 2jz4A20 ASP 162 HA 0.02 0.22 0.66 -0.75 4.63 4.78 2jz4A20 ASP 162 HB2 0.01 0.05 0.10 -0.04 2.71 2.83 2jz4A20 ASP 162 HB3 -0.00 -0.00 -0.05 -0.04 2.70 2.61 2jz4A20 GLU 163 H -0.00 -0.09 0.02 -0.55 8.60 7.99 2jz4A20 GLU 163 HA 0.03 0.03 0.34 -0.75 4.29 3.94 2jz4A20 GLU 163 HB2 -0.07 -0.01 0.12 -0.04 2.09 2.09 2jz4A20 GLU 163 HB3 0.04 0.05 -0.03 -0.04 1.99 2.01 2jz4A20 GLU 163 HG2 -0.01 0.04 0.01 -0.04 2.34 2.34 2jz4A20 GLU 163 HG3 -0.05 -0.09 0.06 -0.04 2.34 2.23 2jz4A20 GLY 164 H 0.06 0.14 0.19 -0.55 8.43 8.27 2jz4A20 GLY 164 HA2 0.04 -0.04 0.29 -0.51 4.01 3.79 2jz4A20 GLY 164 HA3 0.05 0.14 0.53 -0.51 4.01 4.22 2jz4A20 THR 165 H 0.01 0.42 0.26 -0.55 8.28 8.42 2jz4A20 THR 165 HA 0.05 0.06 0.64 -0.75 4.39 4.39 2jz4A20 THR 165 HB 0.04 0.07 0.14 -0.04 4.32 4.52 2jz4A20 THR 165 HG23 0.07 0.04 0.07 -0.04 1.22 1.36 2jz4A20 ALA 166 H 0.08 0.09 0.21 -0.55 8.40 8.24 2jz4A20 ALA 166 HA 0.17 0.30 0.65 -0.75 4.34 4.69 2jz4A20 ALA 166 HB3 0.07 -0.00 0.14 -0.04 1.41 1.57 2jz4A20 TRP 167 H 0.27 0.18 -0.11 -0.55 7.97 7.77 2jz4A20 TRP 167 HA 0.01 0.24 0.69 -0.75 4.62 4.81 2jz4A20 TRP 167 HB2 -0.50 0.01 0.01 -0.04 3.23 2.72 2jz4A20 TRP 167 HB3 -0.25 0.07 -0.26 -0.04 3.23 2.74 2jz4A20 TRP 167 HD1 -0.05 -0.03 -0.64 -0.04 7.22 6.45 2jz4A20 TRP 167 HE1 0.01 0.07 -0.40 -0.04 10.20 9.83 2jz4A20 TRP 167 HE3 0.01 0.01 -0.01 -0.04 7.59 7.55 2jz4A20 TRP 167 HZ2 0.21 0.04 -0.05 -0.04 7.44 7.59 2jz4A20 TRP 167 HZ3 0.15 -0.01 -0.04 -0.04 7.13 7.20 2jz4A20 TRP 167 HH2 -0.18 -0.02 -0.06 -0.04 7.19 6.88 2jz4A20 ASP 168 H 0.02 0.15 -0.19 -0.55 8.40 7.83 2jz4A20 ASP 168 HA -0.21 0.23 0.79 -0.75 4.63 4.69 2jz4A20 ASP 168 HB2 0.14 0.05 -0.01 -0.04 2.71 2.85 2jz4A20 ASP 168 HB3 -0.01 -0.07 0.11 -0.04 2.70 2.69 2jz4A20 ASP 169 H -0.08 0.25 0.21 -0.55 8.40 8.24 2jz4A20 ASP 169 HA 0.08 0.12 0.52 -0.75 4.63 4.60 2jz4A20 ASP 169 HB2 0.05 -0.07 0.10 -0.04 2.71 2.74 2jz4A20 ASP 169 HB3 0.02 -0.02 -0.07 -0.04 2.70 2.59 2jz4A20 GLY 170 H -0.05 0.14 0.08 -0.55 8.43 8.05 2jz4A20 GLY 170 HA2 -0.18 0.04 0.23 -0.51 4.01 3.59 2jz4A20 GLY 170 HA3 -0.14 0.13 0.66 -0.51 4.01 4.15 2jz4A20 ALA 171 H -0.22 0.35 0.15 -0.55 8.40 8.14 2jz4A20 ALA 171 HA -0.26 0.01 0.33 -0.75 4.34 3.66 2jz4A20 ALA 171 HB3 -0.15 0.09 -0.04 -0.04 1.41 1.26 2jz4A20 TYR 172 H -0.21 0.18 0.06 -0.55 8.29 7.77 2jz4A20 TYR 172 HA -0.23 0.20 0.82 -0.75 4.56 4.59 2jz4A20 TYR 172 HB2 -0.64 -0.00 -0.06 -0.04 3.06 2.32 2jz4A20 TYR 172 HB3 -1.98 -0.10 -0.04 -0.04 2.98 0.81 2jz4A20 TYR 172 HD2 0.06 0.03 -0.07 -0.04 7.15 7.13 2jz4A20 TYR 172 HE2 0.31 0.04 -0.11 -0.04 6.85 7.05 2jz4A20 ASP 173 H 0.01 0.10 0.10 -0.55 8.40 8.06 2jz4A20 ASP 173 HA -0.02 0.16 0.34 -0.75 4.63 4.36 2jz4A20 ASP 173 HB2 0.30 -0.04 0.14 -0.04 2.71 3.07 2jz4A20 ASP 173 HB3 0.11 0.08 0.09 -0.04 2.70 2.94 2jz4A20 GLY 174 H -0.14 -0.05 -0.25 -0.55 8.43 7.45 2jz4A20 GLY 174 HA2 -0.83 0.09 0.47 -0.51 4.01 3.23 2jz4A20 GLY 174 HA3 -0.16 0.09 0.30 -0.51 4.01 3.73 2jz4A20 VAL 175 H -0.32 0.14 0.10 -0.55 8.24 7.61 2jz4A20 VAL 175 HA 0.20 0.00 0.60 -0.75 4.13 4.18 2jz4A20 VAL 175 HB 0.01 0.09 0.14 -0.04 2.12 2.32 2jz4A20 VAL 175 HG13 -0.39 -0.02 -0.02 -0.04 0.97 0.50 2jz4A20 VAL 175 HG23 -0.17 0.01 0.03 -0.04 0.95 0.78 2jz4A20 LYS 176 H 0.19 0.42 0.18 -0.55 8.42 8.66 2jz4A20 LYS 176 HA 0.15 0.22 0.92 -0.75 4.32 4.86 2jz4A20 LYS 176 HB2 0.14 -0.06 -0.07 -0.04 1.87 1.84 2jz4A20 LYS 176 HB3 0.09 -0.04 -0.04 -0.04 1.79 1.76 2jz4A20 LYS 176 HG2 0.11 0.06 0.02 -0.04 1.46 1.61 2jz4A20 LYS 176 HG3 0.07 -0.00 -0.04 -0.04 1.46 1.45 2jz4A20 LYS 176 HD2 0.05 0.01 0.07 -0.04 1.69 1.78 2jz4A20 LYS 176 HD3 0.04 0.00 0.00 -0.04 1.68 1.68 2jz4A20 LYS 176 HE2 0.04 0.01 -0.06 -0.04 2.99 2.94 2jz4A20 LYS 176 HE3 0.05 -0.02 -0.16 -0.04 2.99 2.82 2jz4A20 LYS 177 H 0.07 0.12 0.31 -0.55 8.42 8.36 2jz4A20 LYS 177 HA -0.08 0.21 0.86 -0.75 4.32 4.56 2jz4A20 LYS 177 HB2 -0.03 0.00 -0.16 -0.04 1.87 1.64 2jz4A20 LYS 177 HB3 -0.29 -0.05 0.00 -0.04 1.79 1.40 2jz4A20 LYS 177 HG2 -0.37 0.02 0.08 -0.04 1.46 1.14 2jz4A20 LYS 177 HG3 -0.11 0.12 0.17 -0.04 1.46 1.60 2jz4A20 LYS 177 HD2 -0.01 -0.02 -0.09 -0.04 1.69 1.54 2jz4A20 LYS 177 HD3 0.01 0.00 -0.05 -0.04 1.68 1.60 2jz4A20 LYS 177 HE2 0.27 -0.03 -0.07 -0.04 2.99 3.12 2jz4A20 LYS 177 HE3 0.22 -0.01 -0.07 -0.04 2.99 3.09 2jz4A20 VAL 178 H -0.22 0.45 0.33 -0.55 8.24 8.25 2jz4A20 VAL 178 HA -0.10 0.11 1.08 -0.75 4.13 4.47 2jz4A20 VAL 178 HB -0.19 -0.00 0.05 -0.04 2.12 1.93 2jz4A20 VAL 178 HG13 -0.14 0.03 0.01 -0.04 0.97 0.83 2jz4A20 VAL 178 HG23 -0.09 0.00 -0.16 -0.04 0.95 0.65 2jz4A20 TYR 179 H 0.10 0.49 0.40 -0.55 8.29 8.73 2jz4A20 TYR 179 HA 0.07 0.28 1.08 -0.75 4.56 5.24 2jz4A20 TYR 179 HB2 0.01 0.01 -0.06 -0.04 3.06 2.98 2jz4A20 TYR 179 HB3 0.11 0.01 0.09 -0.04 2.98 3.16 2jz4A20 TYR 179 HD2 0.01 0.10 -0.26 -0.04 7.15 6.95 2jz4A20 TYR 179 HE2 -0.00 0.01 -0.23 -0.04 6.85 6.58 2jz4A20 VAL 180 H 0.31 0.42 0.29 -0.55 8.24 8.71 2jz4A20 VAL 180 HA 0.07 0.18 0.92 -0.75 4.13 4.54 2jz4A20 VAL 180 HB 0.01 -0.05 0.04 -0.04 2.12 2.09 2jz4A20 VAL 180 HG13 -0.04 0.01 -0.05 -0.04 0.97 0.86 2jz4A20 VAL 180 HG23 -0.87 0.05 -0.29 -0.04 0.95 -0.20 2jz4A20 GLY 181 H -0.02 0.31 0.07 -0.55 8.43 8.25 2jz4A20 GLY 181 HA2 -0.73 0.27 0.94 -0.51 4.01 3.98 2jz4A20 GLY 181 HA3 -0.79 -0.02 0.36 -0.51 4.01 3.06 2jz4A20 GLN 182 H -0.18 0.19 0.00 -0.55 8.47 7.94 2jz4A20 GLN 182 HA -0.09 0.06 0.49 -0.75 4.36 4.06 2jz4A20 GLN 182 HB2 -0.03 0.06 0.05 -0.04 2.15 2.18 2jz4A20 GLN 182 HB3 -0.02 0.00 -0.03 -0.04 2.02 1.94 2jz4A20 GLN 182 HG2 -0.07 -0.00 -0.09 -0.04 2.40 2.20 2jz4A20 GLN 182 HG3 -0.05 -0.01 -0.25 -0.04 2.39 2.03 2jz4A20 GLN 182 HE21 0.05 -0.01 -0.13 -0.04 6.97 6.84 2jz4A20 GLN 182 HE22 0.05 0.01 -0.08 -0.04 7.69 7.63 2jz4A20 GLY 183 H -0.05 0.36 0.11 -0.55 8.43 8.30 2jz4A20 GLY 183 HA2 -0.06 0.00 0.48 -0.51 4.01 3.91 2jz4A20 GLY 183 HA3 -0.06 0.08 0.39 -0.51 4.01 3.91 2jz4A20 GLN 184 H -0.03 0.13 0.16 -0.55 8.47 8.18 2jz4A20 GLN 184 HA -0.01 0.12 0.43 -0.75 4.36 4.15 2jz4A20 GLN 184 HB2 -0.00 -0.03 0.13 -0.04 2.15 2.21 2jz4A20 GLN 184 HB3 0.00 0.07 0.07 -0.04 2.02 2.12 2jz4A20 GLN 184 HG2 -0.02 -0.06 0.14 -0.04 2.40 2.42 2jz4A20 GLN 184 HG3 -0.01 0.05 0.06 -0.04 2.39 2.45 2jz4A20 GLN 184 HE21 0.00 0.04 0.03 -0.04 6.97 6.99 2jz4A20 GLN 184 HE22 -0.00 0.03 -0.02 -0.04 7.69 7.65 2jz4A20 ASP 185 H -0.01 0.02 -0.03 -0.55 8.40 7.83 2jz4A20 ASP 185 HA 0.01 0.10 0.37 -0.75 4.63 4.36 2jz4A20 ASP 185 HB2 -0.02 0.03 -0.03 -0.04 2.71 2.65 2jz4A20 ASP 185 HB3 -0.01 0.03 0.01 -0.04 2.70 2.69 2jz4A20 GLY 186 H -0.02 0.00 -0.30 -0.55 8.43 7.56 2jz4A20 GLY 186 HA2 -0.01 0.09 0.27 -0.51 4.01 3.86 2jz4A20 GLY 186 HA3 -0.00 0.18 0.42 -0.51 4.01 4.09 2jz4A20 ILE 187 H -0.03 0.56 0.35 -0.55 8.25 8.59 2jz4A20 ILE 187 HA -0.09 -0.04 0.62 -0.75 4.18 3.91 2jz4A20 ILE 187 HB -0.12 0.06 0.12 -0.04 1.89 1.90 2jz4A20 ILE 187 HG12 -0.03 0.03 -0.19 -0.04 1.49 1.25 2jz4A20 ILE 187 HG13 -0.07 -0.01 -0.15 -0.04 1.21 0.93 2jz4A20 ILE 187 HG23 -0.15 -0.02 -0.08 -0.04 0.93 0.64 2jz4A20 ILE 187 HD13 -0.01 -0.02 -0.14 -0.04 0.88 0.67 2jz4A20 SER 188 H -0.12 0.29 0.35 -0.55 8.46 8.44 2jz4A20 SER 188 HA -0.11 -0.09 0.90 -0.75 4.49 4.44 2jz4A20 SER 188 HB2 -0.11 0.09 0.16 -0.04 3.95 4.05 2jz4A20 SER 188 HB3 -0.10 0.04 0.15 -0.04 3.93 3.98 2jz4A20 ALA 189 H -0.13 0.30 0.22 -0.55 8.40 8.24 2jz4A20 ALA 189 HA -0.16 0.18 0.75 -0.75 4.34 4.36 2jz4A20 ALA 189 HB3 -0.03 -0.03 -0.33 -0.04 1.41 0.98 2jz4A20 VAL 190 H -0.11 0.25 0.15 -0.55 8.24 7.97 2jz4A20 VAL 190 HA 0.05 0.11 0.68 -0.75 4.13 4.21 2jz4A20 VAL 190 HB 0.02 0.02 0.07 -0.04 2.12 2.19 2jz4A20 VAL 190 HG13 -0.19 0.01 -0.21 -0.04 0.97 0.54 2jz4A20 VAL 190 HG23 -0.01 0.01 -0.06 -0.04 0.95 0.85 2jz4A20 LYS 191 H 0.13 0.37 0.19 -0.55 8.42 8.56 2jz4A20 LYS 191 HA -0.15 0.20 0.45 -0.75 4.32 4.07 2jz4A20 LYS 191 HB2 -0.16 0.05 -0.22 -0.04 1.87 1.51 2jz4A20 LYS 191 HB3 -0.07 -0.02 -0.37 -0.04 1.79 1.29 2jz4A20 LYS 191 HG2 -0.01 -0.10 -0.25 -0.04 1.46 1.06 2jz4A20 LYS 191 HG3 -0.04 0.04 -0.34 -0.04 1.46 1.08 2jz4A20 LYS 191 HD2 -0.40 0.07 -0.25 -0.04 1.69 1.06 2jz4A20 LYS 191 HD3 -0.45 -0.05 -0.21 -0.04 1.68 0.94 2jz4A20 LYS 191 HE2 -2.40 -0.04 -0.17 -0.04 2.99 0.35 2jz4A20 LYS 191 HE3 -1.15 0.02 -0.13 -0.04 2.99 1.69 2jz4A20 PHE 192 H -0.46 0.30 0.26 -0.55 8.34 7.89 2jz4A20 PHE 192 HA 0.13 0.07 0.82 -0.75 4.62 4.88 2jz4A20 PHE 192 HB2 0.09 0.11 0.26 -0.04 3.15 3.58 2jz4A20 PHE 192 HB3 0.12 0.01 -0.00 -0.04 3.06 3.14 2jz4A20 PHE 192 HD2 0.13 0.07 -0.31 -0.04 7.28 7.13 2jz4A20 PHE 192 HE2 0.35 -0.02 -0.13 -0.04 7.38 7.54 2jz4A20 PHE 192 HZ 0.36 -0.01 -0.10 -0.04 7.32 7.53 2jz4A20 GLU 193 H 0.29 0.67 0.44 -0.55 8.60 9.45 2jz4A20 GLU 193 HA 0.22 0.22 0.86 -0.75 4.29 4.85 2jz4A20 GLU 193 HB2 0.22 0.02 0.10 -0.04 2.09 2.40 2jz4A20 GLU 193 HB3 0.15 -0.22 0.18 -0.04 1.99 2.06 2jz4A20 GLU 193 HG2 0.15 0.13 0.24 -0.04 2.34 2.82 2jz4A20 GLU 193 HG3 0.24 -0.02 0.03 -0.04 2.34 2.54 2jz4A20 TYR 194 H 0.17 0.53 0.30 -0.55 8.29 8.74 2jz4A20 TYR 194 HA 0.08 0.10 0.69 -0.75 4.56 4.68 2jz4A20 TYR 194 HB2 0.23 0.06 -0.22 -0.04 3.06 3.09 2jz4A20 TYR 194 HB3 -0.05 0.02 -0.11 -0.04 2.98 2.80 2jz4A20 TYR 194 HD2 -0.54 0.18 -0.15 -0.04 7.15 6.60 2jz4A20 TYR 194 HE2 -0.26 0.13 -0.06 -0.04 6.85 6.63 2jz4A20 ASN 195 H 0.02 0.35 -0.00 -0.55 8.53 8.35 2jz4A20 ASN 195 HA -0.24 0.06 0.57 -0.75 4.76 4.40 2jz4A20 ASN 195 HB2 0.03 0.01 0.14 -0.04 2.88 3.02 2jz4A20 ASN 195 HB3 -0.06 0.16 -0.00 -0.04 2.79 2.85 2jz4A20 ASN 195 HD21 0.04 0.01 -0.02 -0.04 7.03 7.02 2jz4A20 ASN 195 HD22 0.03 -0.04 -0.05 -0.04 7.74 7.64 2jz4A20 LYS 196 H -0.59 0.18 -0.15 -0.55 8.42 7.30 2jz4A20 LYS 196 HA -0.35 0.10 0.79 -0.75 4.32 4.10 2jz4A20 LYS 196 HB2 -0.10 0.03 0.04 -0.04 1.87 1.80 2jz4A20 LYS 196 HB3 -0.86 -0.03 -0.02 -0.04 1.79 0.83 2jz4A20 LYS 196 HG2 -0.25 -0.03 -0.04 -0.04 1.46 1.10 2jz4A20 LYS 196 HG3 -0.12 0.06 -0.24 -0.04 1.46 1.12 2jz4A20 LYS 196 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.47 2jz4A20 LYS 196 HD3 -0.06 0.04 -0.06 -0.04 1.68 1.56 2jz4A20 LYS 196 HE2 0.01 0.02 -0.06 -0.04 2.99 2.92 2jz4A20 LYS 196 HE3 0.09 -0.03 -0.03 -0.04 2.99 2.98 2jz4A20 GLY 197 H -0.02 0.16 0.14 -0.55 8.43 8.16 2jz4A20 GLY 197 HA2 -0.00 0.07 0.33 -0.51 4.01 3.90 2jz4A20 GLY 197 HA3 -0.03 0.08 0.41 -0.51 4.01 3.96 2jz4A20 ALA 198 H -0.02 0.10 -0.26 -0.55 8.40 7.66 2jz4A20 ALA 198 HA -0.01 0.04 0.21 -0.75 4.34 3.83 2jz4A20 ALA 198 HB3 -0.00 0.03 -0.05 -0.04 1.41 1.34 2jz4A20 GLU 199 H -0.08 0.29 -0.86 -0.55 8.60 7.40 2jz4A20 GLU 199 HA -0.04 0.12 0.56 -0.75 4.29 4.17 2jz4A20 GLU 199 HB2 -0.09 0.14 0.09 -0.04 2.09 2.19 2jz4A20 GLU 199 HB3 -0.06 -0.13 0.20 -0.04 1.99 1.95 2jz4A20 GLU 199 HG2 -0.03 -0.04 0.03 -0.04 2.34 2.26 2jz4A20 GLU 199 HG3 -0.04 0.20 0.01 -0.04 2.34 2.48 2jz4A20 ASN 200 H -0.07 0.23 0.17 -0.55 8.53 8.31 2jz4A20 ASN 200 HA -0.08 0.11 0.73 -0.75 4.76 4.77 2jz4A20 ASN 200 HB2 -0.03 -0.03 0.03 -0.04 2.88 2.81 2jz4A20 ASN 200 HB3 -0.02 -0.01 -0.11 -0.04 2.79 2.60 2jz4A20 ASN 200 HD21 -0.03 0.25 -0.70 -0.04 7.03 6.51 2jz4A20 ASN 200 HD22 -0.01 -0.02 -0.09 -0.04 7.74 7.58 2jz4A20 ILE 201 H -0.07 0.57 0.34 -0.55 8.25 8.54 2jz4A20 ILE 201 HA -0.06 0.12 0.92 -0.75 4.18 4.41 2jz4A20 ILE 201 HB -0.05 -0.06 0.09 -0.04 1.89 1.83 2jz4A20 ILE 201 HG12 -0.16 0.09 -0.20 -0.04 1.49 1.17 2jz4A20 ILE 201 HG13 -0.29 -0.09 -0.24 -0.04 1.21 0.54 2jz4A20 ILE 201 HG23 -0.05 0.02 -0.09 -0.04 0.93 0.77 2jz4A20 ILE 201 HD13 -0.33 -0.02 -0.14 -0.04 0.88 0.34 2jz4A20 VAL 202 H -0.04 0.23 0.18 -0.55 8.24 8.06 2jz4A20 VAL 202 HA -0.01 0.14 0.89 -0.75 4.13 4.40 2jz4A20 VAL 202 HB -0.04 0.02 0.10 -0.04 2.12 2.15 2jz4A20 VAL 202 HG13 -0.06 0.01 -0.04 -0.04 0.97 0.83 2jz4A20 VAL 202 HG23 -0.02 0.02 -0.15 -0.04 0.95 0.77 2jz4A20 GLY 203 H -0.08 0.25 0.12 -0.55 8.43 8.17 2jz4A20 GLY 203 HA2 -0.18 0.03 0.31 -0.51 4.01 3.67 2jz4A20 GLY 203 HA3 -0.11 0.14 0.90 -0.51 4.01 4.43 2jz4A20 GLY 204 H -0.11 0.19 0.12 -0.55 8.43 8.08 2jz4A20 GLY 204 HA2 -0.17 0.04 0.29 -0.51 4.01 3.65 2jz4A20 GLY 204 HA3 -0.31 0.16 0.67 -0.51 4.01 4.02 2jz4A20 GLU 205 H -0.14 0.00 -0.10 -0.55 8.60 7.82 2jz4A20 GLU 205 HA -0.07 0.10 0.52 -0.75 4.29 4.10 2jz4A20 GLU 205 HB2 -0.12 -0.06 0.05 -0.04 2.09 1.91 2jz4A20 GLU 205 HB3 -0.06 0.04 0.10 -0.04 1.99 2.03 2jz4A20 GLU 205 HG2 0.03 0.15 0.02 -0.04 2.34 2.50 2jz4A20 GLU 205 HG3 0.06 -0.03 -0.07 -0.04 2.34 2.26 2jz4A20 HIS 206 H -0.06 0.29 0.33 -0.55 8.41 8.43 2jz4A20 HIS 206 HA -0.12 0.16 0.80 -0.75 4.63 4.72 2jz4A20 HIS 206 HB2 -0.08 0.06 -0.04 -0.04 3.26 3.16 2jz4A20 HIS 206 HB3 -0.57 0.00 0.08 -0.04 3.20 2.66 2jz4A20 HIS 206 HD2 -0.10 -0.01 0.09 -0.04 6.97 6.90 2jz4A20 HIS 206 HE1 0.32 0.00 -0.05 -0.04 7.75 7.98 2jz4A20 GLY 207 H -0.07 0.12 0.11 -0.55 8.43 8.04 2jz4A20 GLY 207 HA2 -0.17 0.08 0.64 -0.51 4.01 4.04 2jz4A20 GLY 207 HA3 -0.19 0.10 0.40 -0.51 4.01 3.81 2jz4A20 LYS 208 H -0.12 0.82 0.19 -0.55 8.42 8.76 2jz4A20 LYS 208 HA -0.04 0.15 0.88 -0.75 4.32 4.56 2jz4A20 LYS 208 HB2 -0.08 -0.01 0.15 -0.04 1.87 1.89 2jz4A20 LYS 208 HB3 -0.05 0.05 0.07 -0.04 1.79 1.82 2jz4A20 LYS 208 HG2 -0.07 -0.09 -0.09 -0.04 1.46 1.18 2jz4A20 LYS 208 HG3 -0.05 -0.04 0.02 -0.04 1.46 1.34 2jz4A20 LYS 208 HD2 -0.03 0.02 0.02 -0.04 1.69 1.65 2jz4A20 LYS 208 HD3 -0.03 0.11 -0.03 -0.04 1.68 1.68 2jz4A20 LYS 208 HE2 -0.03 -0.03 -0.02 -0.04 2.99 2.87 2jz4A20 LYS 208 HE3 -0.02 0.01 -0.03 -0.04 2.99 2.90 2jz4A20 PRO 209 HA -0.17 0.12 0.56 -0.51 4.44 4.45 2jz4A20 PRO 209 HB2 -0.44 0.10 0.13 -0.04 2.28 2.03 2jz4A20 PRO 209 HB3 -0.28 -0.05 0.05 -0.04 2.02 1.71 2jz4A20 PRO 209 HG2 0.03 0.05 -0.13 -0.04 2.03 1.94 2jz4A20 PRO 209 HG3 0.30 -0.00 -0.02 -0.04 2.03 2.27 2jz4A20 PRO 209 HD2 0.01 0.07 0.19 -0.04 3.68 3.91 2jz4A20 PRO 209 HD3 0.05 0.19 0.03 -0.04 3.65 3.88 2jz4A20 THR 210 H -0.21 0.29 0.22 -0.55 8.28 8.04 2jz4A20 THR 210 HA -0.06 0.22 0.89 -0.75 4.39 4.69 2jz4A20 THR 210 HB -0.05 -0.11 0.21 -0.04 4.32 4.33 2jz4A20 THR 210 HG23 -0.07 0.01 0.03 -0.04 1.22 1.15 2jz4A20 LEU 211 H -0.04 0.16 0.15 -0.55 8.37 8.10 2jz4A20 LEU 211 HA -0.02 0.13 0.42 -0.75 4.35 4.13 2jz4A20 LEU 211 HB2 -0.02 -0.02 0.06 -0.04 1.64 1.63 2jz4A20 LEU 211 HB3 -0.01 0.05 0.10 -0.04 1.64 1.74 2jz4A20 LEU 211 HG -0.02 -0.03 0.07 -0.04 1.64 1.62 2jz4A20 LEU 211 HD13 -0.01 0.01 0.02 -0.04 0.93 0.91 2jz4A20 LEU 211 HD23 -0.01 0.02 -0.01 -0.04 0.89 0.85 2jz4A20 LEU 212 H -0.06 -0.03 -0.52 -0.55 8.37 7.21 2jz4A20 LEU 212 HA -0.02 0.06 0.36 -0.75 4.35 4.00 2jz4A20 LEU 212 HB2 -0.04 -0.09 -0.02 -0.04 1.64 1.45 2jz4A20 LEU 212 HB3 -0.07 0.07 -0.10 -0.04 1.64 1.49 2jz4A20 LEU 212 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2jz4A20 LEU 212 HD13 -0.01 -0.01 -0.10 -0.04 0.93 0.76 2jz4A20 LEU 212 HD23 -0.01 0.00 -0.17 -0.04 0.89 0.67 2jz4A20 GLY 213 H -0.09 0.24 -0.29 -0.55 8.43 7.75 2jz4A20 GLY 213 HA2 0.05 0.01 0.22 -0.51 4.01 3.78 2jz4A20 GLY 213 HA3 0.04 0.16 0.81 -0.51 4.01 4.51 2jz4A20 PHE 214 H 0.19 0.23 0.21 -0.55 8.34 8.41 2jz4A20 PHE 214 HA 0.04 0.28 0.89 -0.75 4.62 5.07 2jz4A20 PHE 214 HB2 -0.04 -0.05 -0.00 -0.04 3.15 3.02 2jz4A20 PHE 214 HB3 0.03 0.03 0.10 -0.04 3.06 3.17 2jz4A20 PHE 214 HD2 -0.01 -0.06 -0.35 -0.04 7.28 6.82 2jz4A20 PHE 214 HE2 -0.05 -0.02 -0.20 -0.04 7.38 7.07 2jz4A20 PHE 214 HZ -0.08 -0.01 -0.12 -0.04 7.32 7.07 2jz4A20 GLU 215 H 0.34 0.34 0.40 -0.55 8.60 9.14 2jz4A20 GLU 215 HA 0.24 0.15 0.77 -0.75 4.29 4.70 2jz4A20 GLU 215 HB2 0.29 0.00 0.04 -0.04 2.09 2.39 2jz4A20 GLU 215 HB3 0.46 0.02 -0.06 -0.04 1.99 2.37 2jz4A20 GLU 215 HG2 0.20 0.07 0.03 -0.04 2.34 2.60 2jz4A20 GLU 215 HG3 0.33 -0.01 -0.01 -0.04 2.34 2.61 2jz4A20 GLU 216 H 0.28 0.24 0.22 -0.55 8.60 8.79 2jz4A20 GLU 216 HA 0.20 0.31 1.03 -0.75 4.29 5.07 2jz4A20 GLU 216 HB2 0.11 0.02 0.05 -0.04 2.09 2.23 2jz4A20 GLU 216 HB3 0.40 -0.00 -0.17 -0.04 1.99 2.18 2jz4A20 GLU 216 HG2 0.17 -0.03 0.02 -0.04 2.34 2.46 2jz4A20 GLU 216 HG3 0.12 0.01 -0.11 -0.04 2.34 2.32 2jz4A20 PHE 217 H 0.05 0.49 0.34 -0.55 8.34 8.67 2jz4A20 PHE 217 HA 0.09 0.11 0.71 -0.75 4.62 4.78 2jz4A20 PHE 217 HB2 0.27 0.02 -0.20 -0.04 3.15 3.20 2jz4A20 PHE 217 HB3 -0.02 -0.02 -0.04 -0.04 3.06 2.93 2jz4A20 PHE 217 HD2 0.12 0.02 -0.16 -0.04 7.28 7.21 2jz4A20 PHE 217 HE2 0.04 0.07 0.03 -0.04 7.38 7.48 2jz4A20 PHE 217 HZ 0.05 -0.03 -0.32 -0.04 7.32 6.97 2jz4A20 GLU 218 H -0.78 0.17 0.12 -0.55 8.60 7.56 2jz4A20 GLU 218 HA -0.09 0.09 0.59 -0.75 4.29 4.12 2jz4A20 GLU 218 HB2 -0.41 -0.00 0.19 -0.04 2.09 1.83 2jz4A20 GLU 218 HB3 -0.14 0.03 -0.00 -0.04 1.99 1.84 2jz4A20 GLU 218 HG2 -0.09 0.04 0.02 -0.04 2.34 2.27 2jz4A20 GLU 218 HG3 -0.17 -0.03 0.01 -0.04 2.34 2.10 2jz4A20 ILE 219 H 0.01 0.34 0.16 -0.55 8.25 8.20 2jz4A20 ILE 219 HA 0.10 0.10 0.68 -0.75 4.18 4.30 2jz4A20 ILE 219 HB 0.02 -0.01 -0.00 -0.04 1.89 1.86 2jz4A20 ILE 219 HG12 0.24 -0.03 -0.57 -0.04 1.49 1.09 2jz4A20 ILE 219 HG13 -0.11 -0.02 -0.15 -0.04 1.21 0.90 2jz4A20 ILE 219 HG23 0.04 -0.01 -0.16 -0.04 0.93 0.76 2jz4A20 ILE 219 HD13 0.12 0.03 -0.08 -0.04 0.88 0.92 2jz4A20 ASP 220 H 0.04 0.20 -0.08 -0.55 8.40 8.02 2jz4A20 ASP 220 HA 0.01 0.24 0.87 -0.75 4.63 4.99 2jz4A20 ASP 220 HB2 -0.01 0.01 0.11 -0.04 2.71 2.77 2jz4A20 ASP 220 HB3 -0.06 -0.01 0.06 -0.04 2.70 2.66 2jz4A20 TYR 221 H 0.21 0.33 -0.03 -0.55 8.29 8.25 2jz4A20 TYR 221 HA 0.04 0.19 0.36 -0.75 4.56 4.40 2jz4A20 TYR 221 HB2 0.02 0.05 0.14 -0.04 3.06 3.22 2jz4A20 TYR 221 HB3 0.01 -0.04 0.10 -0.04 2.98 3.01 2jz4A20 TYR 221 HD2 0.02 0.09 -0.00 -0.04 7.15 7.21 2jz4A20 TYR 221 HE2 0.04 0.05 -0.04 -0.04 6.85 6.85 2jz4A20 PRO 222 HA -0.18 0.13 0.41 -0.51 4.44 4.28 2jz4A20 PRO 222 HB2 -0.17 0.02 0.09 -0.04 2.28 2.18 2jz4A20 PRO 222 HB3 -0.37 0.02 0.10 -0.04 2.02 1.72 2jz4A20 PRO 222 HG2 -0.22 0.03 -0.05 -0.04 2.03 1.74 2jz4A20 PRO 222 HG3 -0.37 0.03 0.03 -0.04 2.03 1.68 2jz4A20 PRO 222 HD2 -0.40 -0.09 -0.24 -0.04 3.68 2.92 2jz4A20 PRO 222 HD3 -1.76 0.13 0.08 -0.04 3.65 2.05 2jz4A20 SER 223 H -0.07 0.34 -0.44 -0.55 8.46 7.75 2jz4A20 SER 223 HA 0.01 0.12 0.75 -0.75 4.49 4.62 2jz4A20 SER 223 HB2 -0.02 0.02 0.03 -0.04 3.95 3.94 2jz4A20 SER 223 HB3 0.00 -0.04 0.09 -0.04 3.93 3.94 2jz4A20 GLU 224 H 0.06 0.32 0.18 -0.55 8.60 8.61 2jz4A20 GLU 224 HA 0.11 0.12 0.78 -0.75 4.29 4.54 2jz4A20 GLU 224 HB2 0.04 0.03 -0.17 -0.04 2.09 1.96 2jz4A20 GLU 224 HB3 0.07 -0.05 -0.20 -0.04 1.99 1.77 2jz4A20 GLU 224 HG2 0.03 -0.01 -0.20 -0.04 2.34 2.12 2jz4A20 GLU 224 HG3 -0.01 0.02 0.14 -0.04 2.34 2.44 2jz4A20 TYR 225 H -0.09 0.18 0.13 -0.55 8.29 7.95 2jz4A20 TYR 225 HA 0.05 0.11 0.76 -0.75 4.56 4.73 2jz4A20 TYR 225 HB2 0.02 0.04 -0.04 -0.04 3.06 3.03 2jz4A20 TYR 225 HB3 0.03 0.15 -0.15 -0.04 2.98 2.97 2jz4A20 TYR 225 HD2 0.02 0.02 -0.16 -0.04 7.15 6.99 2jz4A20 TYR 225 HE2 0.01 0.02 -0.02 -0.04 6.85 6.82 2jz4A20 ILE 226 H 0.11 0.19 0.07 -0.55 8.25 8.07 2jz4A20 ILE 226 HA 0.01 0.32 0.85 -0.75 4.18 4.61 2jz4A20 ILE 226 HB 0.06 -0.03 0.23 -0.04 1.89 2.11 2jz4A20 ILE 226 HG12 0.06 0.05 -0.11 -0.04 1.49 1.45 2jz4A20 ILE 226 HG13 0.05 -0.09 -0.08 -0.04 1.21 1.05 2jz4A20 ILE 226 HG23 0.16 0.01 -0.02 -0.04 0.93 1.04 2jz4A20 ILE 226 HD13 -0.02 -0.00 -0.04 -0.04 0.88 0.77 2jz4A20 THR 227 H -0.01 0.30 0.16 -0.55 8.28 8.18 2jz4A20 THR 227 HA 0.10 0.13 0.61 -0.75 4.39 4.48 2jz4A20 THR 227 HB 0.04 -0.03 -0.02 -0.04 4.32 4.28 2jz4A20 THR 227 HG23 0.11 0.00 0.05 -0.04 1.22 1.34 2jz4A20 ALA 228 H 0.02 0.22 0.06 -0.55 8.40 8.15 2jz4A20 ALA 228 HA -0.01 0.30 0.87 -0.75 4.34 4.74 2jz4A20 ALA 228 HB3 -0.01 -0.01 -0.07 -0.04 1.41 1.27 2jz4A20 VAL 229 H -0.07 0.60 0.38 -0.55 8.24 8.60 2jz4A20 VAL 229 HA -0.12 -0.07 0.79 -0.75 4.13 3.97 2jz4A20 VAL 229 HB -0.09 0.03 -0.10 -0.04 2.12 1.92 2jz4A20 VAL 229 HG13 -0.15 0.03 -0.01 -0.04 0.97 0.80 2jz4A20 VAL 229 HG23 -0.46 0.04 0.15 -0.04 0.95 0.63 2jz4A20 GLU 230 H -0.25 0.36 0.10 -0.55 8.60 8.27 2jz4A20 GLU 230 HA -0.30 0.34 0.89 -0.75 4.29 4.46 2jz4A20 GLU 230 HB2 -0.11 -0.12 -0.12 -0.04 2.09 1.70 2jz4A20 GLU 230 HB3 -0.13 0.05 -0.04 -0.04 1.99 1.83 2jz4A20 GLU 230 HG2 -0.10 0.09 0.01 -0.04 2.34 2.30 2jz4A20 GLU 230 HG3 -0.08 -0.09 -0.38 -0.04 2.34 1.75 2jz4A20 GLY 231 H -0.40 0.59 0.34 -0.55 8.43 8.41 2jz4A20 GLY 231 HA2 -0.11 -0.00 0.48 -0.51 4.01 3.87 2jz4A20 GLY 231 HA3 -0.29 0.08 0.36 -0.51 4.01 3.65 2jz4A20 THR 232 H 0.10 0.51 0.30 -0.55 8.28 8.64 2jz4A20 THR 232 HA 0.19 0.27 1.07 -0.75 4.39 5.17 2jz4A20 THR 232 HB 0.01 0.27 -0.10 -0.04 4.32 4.46 2jz4A20 THR 232 HG23 0.00 -0.03 -0.24 -0.04 1.22 0.91 2jz4A20 TYR 233 H -0.15 0.69 0.35 -0.55 8.29 8.63 2jz4A20 TYR 233 HA 0.07 0.13 0.96 -0.75 4.56 4.96 2jz4A20 TYR 233 HB2 0.02 0.03 -0.15 -0.04 3.06 2.92 2jz4A20 TYR 233 HB3 0.10 -0.00 -0.18 -0.04 2.98 2.86 2jz4A20 TYR 233 HD2 0.01 -0.00 -0.30 -0.04 7.15 6.82 2jz4A20 TYR 233 HE2 -0.12 -0.00 -0.13 -0.04 6.85 6.55 2jz4A20 ASP 234 H 0.14 0.54 0.36 -0.55 8.40 8.90 2jz4A20 ASP 234 HA -0.00 0.05 0.97 -0.75 4.63 4.89 2jz4A20 ASP 234 HB2 0.02 0.02 -0.27 -0.04 2.71 2.44 2jz4A20 ASP 234 HB3 0.05 0.09 -0.01 -0.04 2.70 2.79 2jz4A20 LYS 235 H 0.05 0.06 0.18 -0.55 8.42 8.16 2jz4A20 LYS 235 HA 0.06 0.23 0.60 -0.75 4.32 4.45 2jz4A20 LYS 235 HB2 0.05 -0.11 0.05 -0.04 1.87 1.83 2jz4A20 LYS 235 HB3 0.04 0.18 -0.05 -0.04 1.79 1.92 2jz4A20 LYS 235 HG2 0.06 -0.13 0.06 -0.04 1.46 1.42 2jz4A20 LYS 235 HG3 0.04 -0.04 0.04 -0.04 1.46 1.46 2jz4A20 LYS 235 HD2 0.03 0.02 -0.00 -0.04 1.69 1.70 2jz4A20 LYS 235 HD3 0.05 0.15 -0.16 -0.04 1.68 1.68 2jz4A20 LYS 235 HE2 0.05 -0.08 0.01 -0.04 2.99 2.93 2jz4A20 LYS 235 HE3 0.04 0.03 0.03 -0.04 2.99 3.05 2jz4A20 ILE 236 H -0.01 0.65 0.08 -0.55 8.25 8.41 2jz4A20 ILE 236 HA -0.10 0.07 0.67 -0.75 4.18 4.07 2jz4A20 ILE 236 HB -0.11 -0.07 -0.07 -0.04 1.89 1.60 2jz4A20 ILE 236 HG12 -0.09 0.03 -0.14 -0.04 1.49 1.25 2jz4A20 ILE 236 HG13 -0.04 -0.06 -0.27 -0.04 1.21 0.80 2jz4A20 ILE 236 HG23 -0.30 0.03 -0.13 -0.04 0.93 0.49 2jz4A20 ILE 236 HD13 -0.08 0.00 -0.21 -0.04 0.88 0.55 2jz4A20 PHE 237 H -0.05 0.15 0.12 -0.55 8.34 8.01 2jz4A20 PHE 237 HA 0.00 0.02 0.41 -0.75 4.62 4.30 2jz4A20 PHE 237 HB2 -0.00 0.00 0.05 -0.04 3.15 3.16 2jz4A20 PHE 237 HB3 0.00 0.04 0.12 -0.04 3.06 3.18 2jz4A20 PHE 237 HD2 -0.00 0.04 -0.04 -0.04 7.28 7.23 2jz4A20 PHE 237 HE2 -0.00 0.01 0.00 -0.04 7.38 7.35 2jz4A20 PHE 237 HZ -0.00 -0.00 -0.00 -0.04 7.32 7.27 2jz4A20 GLY 238 H 0.11 0.13 0.21 -0.55 8.43 8.34 2jz4A20 GLY 238 HA2 0.06 -0.02 0.35 -0.51 4.01 3.90 2jz4A20 GLY 238 HA3 0.05 0.11 0.61 -0.51 4.01 4.28 2jz4A20 SER 239 H -0.01 0.50 -0.00 -0.55 8.46 8.40 2jz4A20 SER 239 HA -0.03 0.12 0.71 -0.75 4.49 4.53 2jz4A20 SER 239 HB2 -0.07 0.09 -0.19 -0.04 3.95 3.74 2jz4A20 SER 239 HB3 -0.08 0.12 -0.03 -0.04 3.93 3.89 2jz4A20 ASP 240 H -0.03 0.11 0.20 -0.55 8.40 8.13 2jz4A20 ASP 240 HA -0.00 0.15 0.72 -0.75 4.63 4.74 2jz4A20 ASP 240 HB2 -0.02 -0.04 0.14 -0.04 2.71 2.75 2jz4A20 ASP 240 HB3 -0.02 0.03 0.02 -0.04 2.70 2.68 2jz4A20 GLY 241 H -0.05 -0.11 -0.03 -0.55 8.43 7.70 2jz4A20 GLY 241 HA2 -0.06 0.21 0.52 -0.51 4.01 4.18 2jz4A20 GLY 241 HA3 -0.08 0.01 0.33 -0.51 4.01 3.76 2jz4A20 LEU 242 H -0.05 0.29 0.21 -0.55 8.37 8.27 2jz4A20 LEU 242 HA 0.03 0.07 0.74 -0.75 4.35 4.43 2jz4A20 LEU 242 HB2 0.21 0.03 -0.15 -0.04 1.64 1.69 2jz4A20 LEU 242 HB3 0.14 -0.02 -0.35 -0.04 1.64 1.37 2jz4A20 LEU 242 HG -0.13 -0.02 -0.22 -0.04 1.64 1.23 2jz4A20 LEU 242 HD13 -0.05 0.01 -0.10 -0.04 0.93 0.75 2jz4A20 LEU 242 HD23 -0.18 -0.01 -0.25 -0.04 0.89 0.42 2jz4A20 ILE 243 H 0.08 0.62 0.29 -0.55 8.25 8.70 2jz4A20 ILE 243 HA 0.03 0.18 0.74 -0.75 4.18 4.38 2jz4A20 ILE 243 HB 0.01 -0.02 -0.16 -0.04 1.89 1.68 2jz4A20 ILE 243 HG12 0.00 -0.03 -0.45 -0.04 1.49 0.97 2jz4A20 ILE 243 HG13 0.02 0.03 -0.47 -0.04 1.21 0.75 2jz4A20 ILE 243 HG23 0.03 0.00 -0.06 -0.04 0.93 0.86 2jz4A20 ILE 243 HD13 0.00 -0.01 -0.08 -0.04 0.88 0.75 2jz4A20 ILE 244 H 0.03 0.29 0.14 -0.55 8.25 8.16 2jz4A20 ILE 244 HA 0.17 0.22 0.95 -0.75 4.18 4.77 2jz4A20 ILE 244 HB -0.01 0.07 0.24 -0.04 1.89 2.16 2jz4A20 ILE 244 HG12 0.25 0.03 -0.06 -0.04 1.49 1.67 2jz4A20 ILE 244 HG13 0.06 -0.04 -0.13 -0.04 1.21 1.05 2jz4A20 ILE 244 HG23 -0.00 0.00 -0.01 -0.04 0.93 0.87 2jz4A20 ILE 244 HD13 0.13 0.02 -0.11 -0.04 0.88 0.88 2jz4A20 THR 245 H 0.08 0.32 0.29 -0.55 8.28 8.42 2jz4A20 THR 245 HA 0.02 -0.09 1.03 -0.75 4.39 4.58 2jz4A20 THR 245 HB 0.04 0.07 0.03 -0.04 4.32 4.41 2jz4A20 THR 245 HG23 0.04 0.03 0.02 -0.04 1.22 1.27 2jz4A20 MET 246 H 0.06 0.25 0.15 -0.55 8.47 8.39 2jz4A20 MET 246 HA 0.05 0.34 0.82 -0.75 4.52 4.98 2jz4A20 MET 246 HB2 0.04 0.06 -0.58 -0.04 2.15 1.62 2jz4A20 MET 246 HB3 0.04 -0.08 -0.19 -0.04 2.03 1.76 2jz4A20 MET 246 HG2 0.06 0.12 -0.68 -0.04 2.63 2.09 2jz4A20 MET 246 HG3 0.03 -0.02 -0.70 -0.04 2.56 1.82 2jz4A20 MET 246 HE3 -0.00 -0.01 -0.22 -0.04 2.10 1.83 2jz4A20 LEU 247 H 0.10 0.64 0.25 -0.55 8.37 8.81 2jz4A20 LEU 247 HA -0.05 0.12 0.93 -0.75 4.35 4.60 2jz4A20 LEU 247 HB2 0.00 -0.02 0.07 -0.04 1.64 1.66 2jz4A20 LEU 247 HB3 -0.10 0.06 0.07 -0.04 1.64 1.63 2jz4A20 LEU 247 HG -0.09 -0.04 -0.33 -0.04 1.64 1.14 2jz4A20 LEU 247 HD13 -0.31 -0.01 -0.03 -0.04 0.93 0.55 2jz4A20 LEU 247 HD23 -0.04 0.02 0.10 -0.04 0.89 0.93 2jz4A20 ARG 248 H -0.18 0.65 0.42 -0.55 8.46 8.80 2jz4A20 ARG 248 HA 0.15 0.17 0.71 -0.75 4.34 4.62 2jz4A20 ARG 248 HB2 -0.08 0.02 -0.24 -0.04 1.90 1.55 2jz4A20 ARG 248 HB3 -0.05 -0.05 -0.11 -0.04 1.80 1.55 2jz4A20 ARG 248 HG2 0.01 0.04 -0.20 -0.04 1.67 1.49 2jz4A20 ARG 248 HG3 0.01 -0.00 -0.33 -0.04 1.67 1.30 2jz4A20 ARG 248 HD2 -0.04 -0.02 -0.22 -0.04 3.22 2.90 2jz4A20 ARG 248 HD3 -0.02 0.00 -0.18 -0.04 3.22 2.98 2jz4A20 PHE 249 H 0.10 0.21 0.06 -0.55 8.34 8.15 2jz4A20 PHE 249 HA -0.02 0.11 0.81 -0.75 4.62 4.77 2jz4A20 PHE 249 HB2 -0.12 -0.06 0.04 -0.04 3.15 2.97 2jz4A20 PHE 249 HB3 -0.05 0.05 -0.06 -0.04 3.06 2.95 2jz4A20 PHE 249 HD2 -0.02 -0.01 -0.11 -0.04 7.28 7.10 2jz4A20 PHE 249 HE2 0.04 -0.00 -0.07 -0.04 7.38 7.30 2jz4A20 PHE 249 HZ 0.31 -0.01 -0.03 -0.04 7.32 7.55 2jz4A20 LYS 250 H 0.04 0.40 0.14 -0.55 8.42 8.44 2jz4A20 LYS 250 HA 0.01 0.03 0.69 -0.75 4.32 4.30 2jz4A20 LYS 250 HB2 -0.01 -0.02 0.08 -0.04 1.87 1.89 2jz4A20 LYS 250 HB3 -0.02 0.08 -0.00 -0.04 1.79 1.80 2jz4A20 LYS 250 HG2 -0.02 0.01 -0.11 -0.04 1.46 1.30 2jz4A20 LYS 250 HG3 -0.03 -0.08 -0.26 -0.04 1.46 1.05 2jz4A20 LYS 250 HD2 -0.02 -0.00 -0.16 -0.04 1.69 1.46 2jz4A20 LYS 250 HD3 -0.02 0.04 -0.08 -0.04 1.68 1.58 2jz4A20 LYS 250 HE2 -0.02 0.02 -0.09 -0.04 2.99 2.85 2jz4A20 LYS 250 HE3 -0.04 -0.04 -0.16 -0.04 2.99 2.71 2jz4A20 THR 251 H 0.01 0.15 0.27 -0.55 8.28 8.16 2jz4A20 THR 251 HA -0.03 0.15 0.67 -0.75 4.39 4.42 2jz4A20 THR 251 HB 0.07 -0.00 0.02 -0.04 4.32 4.37 2jz4A20 THR 251 HG23 0.08 0.01 -0.18 -0.04 1.22 1.09 2jz4A20 ASN 252 H -0.10 0.19 0.22 -0.55 8.53 8.30 2jz4A20 ASN 252 HA -0.10 0.17 0.89 -0.75 4.76 4.97 2jz4A20 ASN 252 HB2 -0.19 0.02 0.13 -0.04 2.88 2.80 2jz4A20 ASN 252 HB3 -0.54 0.08 0.10 -0.04 2.79 2.38 2jz4A20 ASN 252 HD21 0.00 0.01 -0.10 -0.04 7.03 6.91 2jz4A20 ASN 252 HD22 0.06 0.18 0.11 -0.04 7.74 8.04 2jz4A20 LYS 253 H -0.02 0.19 0.13 -0.55 8.42 8.16 2jz4A20 LYS 253 HA 0.01 0.02 0.34 -0.75 4.32 3.94 2jz4A20 LYS 253 HB2 0.01 -0.03 -0.01 -0.04 1.87 1.80 2jz4A20 LYS 253 HB3 0.01 0.19 -0.03 -0.04 1.79 1.92 2jz4A20 LYS 253 HG2 0.02 0.02 0.04 -0.04 1.46 1.51 2jz4A20 LYS 253 HG3 0.02 -0.00 0.08 -0.04 1.46 1.51 2jz4A20 LYS 253 HD2 0.02 -0.01 0.14 -0.04 1.69 1.79 2jz4A20 LYS 253 HD3 0.02 -0.01 0.08 -0.04 1.68 1.72 2jz4A20 LYS 253 HE2 0.02 -0.02 0.04 -0.04 2.99 2.99 2jz4A20 LYS 253 HE3 0.02 0.01 0.04 -0.04 2.99 3.02 2jz4A20 GLN 254 H 0.03 0.05 -1.02 -0.55 8.47 6.98 2jz4A20 GLN 254 HA 0.06 0.17 0.74 -0.75 4.36 4.58 2jz4A20 GLN 254 HB2 0.14 -0.07 -0.09 -0.04 2.15 2.09 2jz4A20 GLN 254 HB3 0.20 -0.02 0.00 -0.04 2.02 2.17 2jz4A20 GLN 254 HG2 0.03 0.06 -0.11 -0.04 2.40 2.35 2jz4A20 GLN 254 HG3 0.05 0.08 -0.07 -0.04 2.39 2.41 2jz4A20 GLN 254 HE21 0.17 -0.10 0.00 -0.04 6.97 7.00 2jz4A20 GLN 254 HE22 0.07 0.50 0.07 -0.04 7.69 8.30 2jz4A20 THR 255 H 0.16 0.20 0.07 -0.55 8.28 8.16 2jz4A20 THR 255 HA 0.08 0.11 0.91 -0.75 4.39 4.73 2jz4A20 THR 255 HB 0.08 -0.01 0.14 -0.04 4.32 4.49 2jz4A20 THR 255 HG23 0.03 0.05 0.01 -0.04 1.22 1.27 2jz4A20 SER 256 H 0.04 0.10 0.11 -0.55 8.46 8.16 2jz4A20 SER 256 HA -0.14 0.10 0.62 -0.75 4.49 4.32 2jz4A20 SER 256 HB2 -0.16 -0.05 0.20 -0.04 3.95 3.90 2jz4A20 SER 256 HB3 -0.45 0.01 0.12 -0.04 3.93 3.57 2jz4A20 ALA 257 H -0.22 0.20 0.20 -0.55 8.40 8.03 2jz4A20 ALA 257 HA -0.10 0.19 0.71 -0.75 4.34 4.38 2jz4A20 ALA 257 HB3 -0.27 0.02 -0.06 -0.04 1.41 1.06 2jz4A20 PRO 258 HA 0.01 0.13 0.51 -0.51 4.44 4.58 2jz4A20 PRO 258 HB2 -0.01 0.07 -0.01 -0.04 2.28 2.29 2jz4A20 PRO 258 HB3 -0.02 -0.02 0.00 -0.04 2.02 1.94 2jz4A20 PRO 258 HG2 -0.05 0.06 0.19 -0.04 2.03 2.18 2jz4A20 PRO 258 HG3 -0.04 0.02 0.08 -0.04 2.03 2.06 2jz4A20 PRO 258 HD2 -0.11 0.10 0.18 -0.04 3.68 3.81 2jz4A20 PRO 258 HD3 -0.06 0.13 0.15 -0.04 3.65 3.82 2jz4A20 PHE 259 H 0.28 0.59 0.36 -0.55 8.34 9.01 2jz4A20 PHE 259 HA 0.04 0.05 0.63 -0.75 4.62 4.58 2jz4A20 PHE 259 HB2 0.05 -0.01 0.24 -0.04 3.15 3.39 2jz4A20 PHE 259 HB3 0.06 -0.06 0.05 -0.04 3.06 3.07 2jz4A20 PHE 259 HD2 0.08 0.07 0.04 -0.04 7.28 7.43 2jz4A20 PHE 259 HE2 0.05 -0.05 -0.05 -0.04 7.38 7.28 2jz4A20 PHE 259 HZ 0.15 -0.01 -0.10 -0.04 7.32 7.32 2jz4A20 GLY 260 H 0.07 0.31 0.23 -0.55 8.43 8.49 2jz4A20 GLY 260 HA2 0.05 -0.01 0.32 -0.51 4.01 3.86 2jz4A20 GLY 260 HA3 0.06 0.31 0.97 -0.51 4.01 4.84 2jz4A20 LEU 261 H 0.03 0.34 0.09 -0.55 8.37 8.28 2jz4A20 LEU 261 HA 0.01 0.12 0.84 -0.75 4.35 4.57 2jz4A20 LEU 261 HB2 0.02 0.01 0.08 -0.04 1.64 1.70 2jz4A20 LEU 261 HB3 0.01 0.06 -0.05 -0.04 1.64 1.62 2jz4A20 LEU 261 HG 0.01 0.00 -0.02 -0.04 1.64 1.59 2jz4A20 LEU 261 HD13 0.00 0.04 -0.01 -0.04 0.93 0.92 2jz4A20 LEU 261 HD23 0.02 -0.01 -0.16 -0.04 0.89 0.70 2jz4A20 GLU 262 H 0.01 0.15 0.03 -0.55 8.60 8.25 2jz4A20 GLU 262 HA 0.01 0.00 0.33 -0.75 4.29 3.89 2jz4A20 GLU 262 HB2 -0.00 0.01 0.04 -0.04 2.09 2.09 2jz4A20 GLU 262 HB3 -0.00 -0.00 0.11 -0.04 1.99 2.05 2jz4A20 GLU 262 HG2 -0.01 0.02 -0.17 -0.04 2.34 2.15 2jz4A20 GLU 262 HG3 -0.00 -0.00 -0.10 -0.04 2.34 2.20 2jz4A20 ALA 263 H 0.01 0.25 0.17 -0.55 8.40 8.29 2jz4A20 ALA 263 HA -0.00 0.06 0.46 -0.75 4.34 4.10 2jz4A20 ALA 263 HB3 0.01 0.01 -0.07 -0.04 1.41 1.32 2jz4A20 GLY 264 H -0.02 0.09 0.08 -0.55 8.43 8.03 2jz4A20 GLY 264 HA2 -0.07 -0.03 0.33 -0.51 4.01 3.74 2jz4A20 GLY 264 HA3 -0.09 0.20 0.38 -0.51 4.01 3.99 2jz4A20 THR 265 H -0.36 0.35 0.37 -0.55 8.28 8.09 2jz4A20 THR 265 HA -0.15 0.01 0.56 -0.75 4.39 4.06 2jz4A20 THR 265 HB -1.32 0.02 0.14 -0.04 4.32 3.12 2jz4A20 THR 265 HG23 -0.07 0.01 -0.07 -0.04 1.22 1.05 2jz4A20 ALA 266 H -0.04 0.14 0.20 -0.55 8.40 8.16 2jz4A20 ALA 266 HA 0.08 0.23 1.00 -0.75 4.34 4.90 2jz4A20 ALA 266 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.40 2jz4A20 PHE 267 H 0.26 0.65 0.35 -0.55 8.34 9.05 2jz4A20 PHE 267 HA 0.05 0.14 0.93 -0.75 4.62 4.99 2jz4A20 PHE 267 HB2 0.09 0.03 -0.00 -0.04 3.15 3.23 2jz4A20 PHE 267 HB3 0.22 -0.02 -0.13 -0.04 3.06 3.10 2jz4A20 PHE 267 HD2 0.17 0.03 -0.16 -0.04 7.28 7.28 2jz4A20 PHE 267 HE2 0.16 0.02 -0.22 -0.04 7.38 7.30 2jz4A20 PHE 267 HZ 0.26 0.02 -0.11 -0.04 7.32 7.44 2jz4A20 GLU 268 H 0.12 0.25 0.19 -0.55 8.60 8.61 2jz4A20 GLU 268 HA -0.15 0.28 1.02 -0.75 4.29 4.68 2jz4A20 GLU 268 HB2 -0.04 -0.03 -0.08 -0.04 2.09 1.90 2jz4A20 GLU 268 HB3 0.00 -0.02 0.09 -0.04 1.99 2.01 2jz4A20 GLU 268 HG2 -0.03 0.01 -0.25 -0.04 2.34 2.03 2jz4A20 GLU 268 HG3 -0.06 0.05 -0.02 -0.04 2.34 2.27 2jz4A20 LEU 269 H -0.08 0.50 0.28 -0.55 8.37 8.52 2jz4A20 LEU 269 HA 0.02 0.15 0.92 -0.75 4.35 4.69 2jz4A20 LEU 269 HB2 -0.05 -0.05 0.08 -0.04 1.64 1.58 2jz4A20 LEU 269 HB3 -0.01 0.05 0.04 -0.04 1.64 1.67 2jz4A20 LEU 269 HG 0.14 -0.06 -0.24 -0.04 1.64 1.44 2jz4A20 LEU 269 HD13 0.04 -0.00 -0.05 -0.04 0.93 0.87 2jz4A20 LEU 269 HD23 0.15 0.04 -0.04 -0.04 0.89 0.99 2jz4A20 LYS 270 H -0.00 0.30 0.24 -0.55 8.42 8.41 2jz4A20 LYS 270 HA -0.01 0.24 0.70 -0.75 4.32 4.50 2jz4A20 LYS 270 HB2 0.01 0.14 0.14 -0.04 1.87 2.12 2jz4A20 LYS 270 HB3 -0.01 -0.05 -0.07 -0.04 1.79 1.62 2jz4A20 LYS 270 HG2 0.00 -0.06 -0.12 -0.04 1.46 1.23 2jz4A20 LYS 270 HG3 0.01 0.00 -0.22 -0.04 1.46 1.21 2jz4A20 LYS 270 HD2 0.01 0.05 -0.10 -0.04 1.69 1.60 2jz4A20 LYS 270 HD3 0.00 -0.03 -0.13 -0.04 1.68 1.47 2jz4A20 LYS 270 HE2 0.01 0.00 -0.09 -0.04 2.99 2.87 2jz4A20 LYS 270 HE3 0.01 -0.00 -0.08 -0.04 2.99 2.88 2jz4A20 GLU 271 H 0.02 0.49 0.26 -0.55 8.60 8.82 2jz4A20 GLU 271 HA 0.01 0.11 0.78 -0.75 4.29 4.43 2jz4A20 GLU 271 HB2 -0.03 0.08 -0.16 -0.04 2.09 1.94 2jz4A20 GLU 271 HB3 0.03 0.20 0.02 -0.04 1.99 2.21 2jz4A20 GLU 271 HG2 -0.08 0.05 -0.02 -0.04 2.34 2.26 2jz4A20 GLU 271 HG3 0.18 -0.41 0.01 -0.04 2.34 2.09 2jz4A20 GLU 272 H 0.04 0.16 0.13 -0.55 8.60 8.38 2jz4A20 GLU 272 HA 0.02 0.12 0.40 -0.75 4.29 4.07 2jz4A20 GLU 272 HB2 0.03 -0.02 0.09 -0.04 2.09 2.16 2jz4A20 GLU 272 HB3 0.01 0.06 0.13 -0.04 1.99 2.15 2jz4A20 GLU 272 HG2 0.00 0.03 0.03 -0.04 2.34 2.36 2jz4A20 GLU 272 HG3 0.01 0.03 -0.01 -0.04 2.34 2.32 2jz4A20 GLY 273 H 0.10 -0.13 -0.36 -0.55 8.43 7.49 2jz4A20 GLY 273 HA2 -0.04 0.14 0.49 -0.51 4.01 4.09 2jz4A20 GLY 273 HA3 -0.07 0.03 0.27 -0.51 4.01 3.73 2jz4A20 HIS 274 H 0.25 -0.14 0.05 -0.55 8.41 8.03 2jz4A20 HIS 274 HA -0.04 0.10 0.63 -0.75 4.63 4.57 2jz4A20 HIS 274 HB2 -0.04 -0.03 -0.02 -0.04 3.26 3.14 2jz4A20 HIS 274 HB3 -0.05 -0.01 0.06 -0.04 3.20 3.16 2jz4A20 HIS 274 HD2 -0.06 -0.03 -0.35 -0.04 6.97 6.50 2jz4A20 HIS 274 HE1 -0.04 0.02 -0.08 -0.04 7.75 7.60 2jz4A20 LYS 275 H 0.06 0.63 0.31 -0.55 8.42 8.86 2jz4A20 LYS 275 HA 0.04 0.18 0.72 -0.75 4.32 4.50 2jz4A20 LYS 275 HB2 0.01 -0.02 0.01 -0.04 1.87 1.84 2jz4A20 LYS 275 HB3 0.02 0.01 -0.02 -0.04 1.79 1.76 2jz4A20 LYS 275 HG2 -0.01 0.04 -0.19 -0.04 1.46 1.26 2jz4A20 LYS 275 HG3 -0.02 -0.08 -0.13 -0.04 1.46 1.19 2jz4A20 LYS 275 HD2 -0.05 0.02 -0.15 -0.04 1.69 1.47 2jz4A20 LYS 275 HD3 -0.05 -0.02 -0.15 -0.04 1.68 1.43 2jz4A20 LYS 275 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 2jz4A20 LYS 275 HE3 -0.00 0.01 -0.04 -0.04 2.99 2.91 2jz4A20 ILE 276 H -0.01 0.21 0.15 -0.55 8.25 8.05 2jz4A20 ILE 276 HA -0.11 0.30 0.67 -0.75 4.18 4.28 2jz4A20 ILE 276 HB -0.05 -0.05 0.19 -0.04 1.89 1.94 2jz4A20 ILE 276 HG12 -0.08 0.05 -0.14 -0.04 1.49 1.28 2jz4A20 ILE 276 HG13 -0.01 0.17 -0.01 -0.04 1.21 1.32 2jz4A20 ILE 276 HG23 -0.24 -0.03 -0.12 -0.04 0.93 0.51 2jz4A20 ILE 276 HD13 -0.02 -0.04 -0.20 -0.04 0.88 0.58 2jz4A20 VAL 277 H -0.15 0.41 -0.06 -0.55 8.24 7.89 2jz4A20 VAL 277 HA -0.23 -0.03 0.58 -0.75 4.13 3.70 2jz4A20 VAL 277 HB -0.18 -0.10 0.08 -0.04 2.12 1.88 2jz4A20 VAL 277 HG13 -0.18 0.02 -0.07 -0.04 0.97 0.69 2jz4A20 VAL 277 HG23 -0.10 0.02 -0.18 -0.04 0.95 0.65 2jz4A20 GLY 278 H -0.34 0.10 0.04 -0.55 8.43 7.68 2jz4A20 GLY 278 HA2 -0.06 -0.08 0.37 -0.51 4.01 3.74 2jz4A20 GLY 278 HA3 -0.04 0.44 0.90 -0.51 4.01 4.80 2jz4A20 PHE 279 H 0.01 0.14 0.25 -0.55 8.34 8.19 2jz4A20 PHE 279 HA -0.39 0.23 1.00 -0.75 4.62 4.70 2jz4A20 PHE 279 HB2 -0.69 -0.02 0.08 -0.04 3.15 2.47 2jz4A20 PHE 279 HB3 -0.46 0.10 0.14 -0.04 3.06 2.80 2jz4A20 PHE 279 HD2 0.06 -0.00 -0.03 -0.04 7.28 7.27 2jz4A20 PHE 279 HE2 0.17 -0.01 -0.07 -0.04 7.38 7.43 2jz4A20 PHE 279 HZ 0.29 0.01 -0.07 -0.04 7.32 7.51 2jz4A20 HIS 280 H -0.59 0.66 0.23 -0.55 8.41 8.16 2jz4A20 HIS 280 HA -0.91 0.09 0.21 -0.75 4.63 3.26 2jz4A20 HIS 280 HB2 -0.38 -0.06 0.05 -0.04 3.26 2.83 2jz4A20 HIS 280 HB3 -0.94 0.11 -0.26 -0.04 3.20 2.06 2jz4A20 HIS 280 HD2 -0.77 -0.02 -0.70 -0.04 6.97 5.43 2jz4A20 HIS 280 HE1 -0.13 0.22 -0.21 -0.04 7.75 7.59 2jz4A20 GLY 281 H -0.02 0.17 -0.02 -0.55 8.43 8.01 2jz4A20 GLY 281 HA2 0.12 0.06 0.21 -0.51 4.01 3.88 2jz4A20 GLY 281 HA3 0.08 0.11 0.60 -0.51 4.01 4.29 2jz4A20 LYS 282 H 0.36 0.28 -0.07 -0.55 8.42 8.44 2jz4A20 LYS 282 HA 0.29 0.24 0.63 -0.75 4.32 4.73 2jz4A20 LYS 282 HB2 0.12 -0.07 -0.31 -0.04 1.87 1.57 2jz4A20 LYS 282 HB3 0.08 -0.00 -0.38 -0.04 1.79 1.45 2jz4A20 LYS 282 HG2 0.11 0.08 -0.43 -0.04 1.46 1.17 2jz4A20 LYS 282 HG3 0.11 -0.14 -0.68 -0.04 1.46 0.71 2jz4A20 LYS 282 HD2 0.08 0.03 -1.01 -0.04 1.69 0.75 2jz4A20 LYS 282 HD3 0.06 0.04 -0.40 -0.04 1.68 1.34 2jz4A20 LYS 282 HE2 0.05 -0.37 -1.05 -0.04 2.99 1.57 2jz4A20 LYS 282 HE3 0.06 0.04 -0.33 -0.04 2.99 2.72 2jz4A20 ALA 283 H -0.01 0.75 0.16 -0.55 8.40 8.75 2jz4A20 ALA 283 HA -0.41 0.18 0.80 -0.75 4.34 4.15 2jz4A20 ALA 283 HB3 -0.75 0.04 -0.01 -0.04 1.41 0.66 2jz4A20 SER 284 H -0.31 0.39 -0.09 -0.55 8.46 7.90 2jz4A20 SER 284 HA -0.12 0.04 0.48 -0.75 4.49 4.14 2jz4A20 SER 284 HB2 -0.07 -0.01 0.15 -0.04 3.95 3.98 2jz4A20 SER 284 HB3 -0.05 -0.02 0.21 -0.04 3.93 4.03 2jz4A20 GLU 285 H -0.15 0.18 0.09 -0.55 8.60 8.18 2jz4A20 GLU 285 HA -0.12 -0.01 0.43 -0.75 4.29 3.84 2jz4A20 GLU 285 HB2 -0.10 0.06 0.14 -0.04 2.09 2.15 2jz4A20 GLU 285 HB3 -0.08 0.03 0.08 -0.04 1.99 1.98 2jz4A20 GLU 285 HG2 -0.06 -0.00 -0.27 -0.04 2.34 1.96 2jz4A20 GLU 285 HG3 -0.05 0.03 -0.04 -0.04 2.34 2.25 2jz4A20 LEU 286 H -0.26 0.46 0.54 -0.55 8.37 8.57 2jz4A20 LEU 286 HA -0.14 0.13 0.70 -0.75 4.35 4.28 2jz4A20 LEU 286 HB2 -0.26 0.03 0.09 -0.04 1.64 1.46 2jz4A20 LEU 286 HB3 -0.03 -0.02 0.11 -0.04 1.64 1.65 2jz4A20 LEU 286 HG -0.05 -0.03 0.13 -0.04 1.64 1.64 2jz4A20 LEU 286 HD13 0.11 -0.00 0.01 -0.04 0.93 1.01 2jz4A20 LEU 286 HD23 -0.05 0.01 0.00 -0.04 0.89 0.82 2jz4A20 LEU 287 H -0.10 0.17 0.19 -0.55 8.37 8.08 2jz4A20 LEU 287 HA -0.16 0.17 0.68 -0.75 4.35 4.29 2jz4A20 LEU 287 HB2 -0.14 -0.02 -0.16 -0.04 1.64 1.28 2jz4A20 LEU 287 HB3 -0.08 0.05 0.26 -0.04 1.64 1.84 2jz4A20 LEU 287 HG -0.03 0.02 -0.01 -0.04 1.64 1.57 2jz4A20 LEU 287 HD13 -0.09 -0.01 -0.06 -0.04 0.93 0.72 2jz4A20 LEU 287 HD23 -0.35 -0.03 -0.08 -0.04 0.89 0.39 2jz4A20 HIS 288 H -0.22 0.33 -0.27 -0.55 8.41 7.70 2jz4A20 HIS 288 HA -0.04 0.05 0.34 -0.75 4.63 4.23 2jz4A20 HIS 288 HB2 -0.03 0.06 -0.11 -0.04 3.26 3.15 2jz4A20 HIS 288 HB3 -0.03 -0.10 -0.03 -0.04 3.20 2.99 2jz4A20 HIS 288 HD2 -0.05 -0.02 -0.14 -0.04 6.97 6.72 2jz4A20 HIS 288 HE1 -0.04 -0.06 -0.02 -0.04 7.75 7.59 2jz4A20 GLN 289 H 0.08 0.34 -0.33 -0.55 8.47 8.01 2jz4A20 GLN 289 HA 0.02 0.30 0.49 -0.75 4.36 4.41 2jz4A20 GLN 289 HB2 0.06 0.05 -0.24 -0.04 2.15 1.98 2jz4A20 GLN 289 HB3 0.14 -0.18 -0.08 -0.04 2.02 1.85 2jz4A20 GLN 289 HG2 0.02 -0.04 -0.10 -0.04 2.40 2.24 2jz4A20 GLN 289 HG3 -0.03 0.13 -0.20 -0.04 2.39 2.25 2jz4A20 GLN 289 HE21 0.01 -0.02 -0.16 -0.04 6.97 6.76 2jz4A20 GLN 289 HE22 0.05 0.05 -0.12 -0.04 7.69 7.63 2jz4A20 PHE 290 H 0.09 0.25 0.08 -0.55 8.34 8.20 2jz4A20 PHE 290 HA 0.18 0.10 0.56 -0.75 4.62 4.71 2jz4A20 PHE 290 HB2 0.12 0.13 -0.18 -0.04 3.15 3.17 2jz4A20 PHE 290 HB3 0.15 -0.04 0.02 -0.04 3.06 3.15 2jz4A20 PHE 290 HD2 0.30 0.02 0.00 -0.04 7.28 7.56 2jz4A20 PHE 290 HE2 0.17 -0.02 -0.03 -0.04 7.38 7.46 2jz4A20 PHE 290 HZ 0.40 -0.02 -0.04 -0.04 7.32 7.62 2jz4A20 GLY 291 H -0.32 0.41 0.28 -0.55 8.43 8.26 2jz4A20 GLY 291 HA2 -0.35 0.11 0.49 -0.51 4.01 3.74 2jz4A20 GLY 291 HA3 -0.74 0.02 0.19 -0.51 4.01 2.97 2jz4A20 VAL 292 H -0.29 0.21 0.12 -0.55 8.24 7.74 2jz4A20 VAL 292 HA -0.46 0.08 0.98 -0.75 4.13 3.98 2jz4A20 VAL 292 HB -0.42 0.17 0.11 -0.04 2.12 1.94 2jz4A20 VAL 292 HG13 -0.81 -0.03 -0.14 -0.04 0.97 -0.05 2jz4A20 VAL 292 HG23 -0.23 -0.01 -0.09 -0.04 0.95 0.58 2jz4A20 HIS 293 H -0.21 0.58 0.04 -0.55 8.41 8.27 2jz4A20 HIS 293 HA -0.13 0.25 0.71 -0.75 4.63 4.70 2jz4A20 HIS 293 HB2 -0.19 0.03 -0.04 -0.04 3.26 3.02 2jz4A20 HIS 293 HB3 -0.16 0.05 0.08 -0.04 3.20 3.13 2jz4A20 HIS 293 HD2 -0.17 0.02 0.01 -0.04 6.97 6.78 2jz4A20 HIS 293 HE1 -0.28 -0.04 -0.21 -0.04 7.75 7.18 2jz4A20 VAL 294 H -0.04 0.20 0.31 -0.55 8.24 8.16 2jz4A20 VAL 294 HA -0.07 0.37 0.84 -0.75 4.13 4.51 2jz4A20 VAL 294 HB -0.40 -0.04 -0.03 -0.04 2.12 1.61 2jz4A20 VAL 294 HG13 -0.15 0.01 -0.22 -0.04 0.97 0.57 2jz4A20 VAL 294 HG23 -0.30 0.01 -0.00 -0.04 0.95 0.62 2jz4A20 MET 295 H 0.04 0.38 0.28 -0.55 8.47 8.63 2jz4A20 MET 295 HA 0.05 0.13 0.59 -0.75 4.52 4.54 2jz4A20 MET 295 HB2 -0.04 -0.04 -0.03 -0.04 2.15 2.00 2jz4A20 MET 295 HB3 -0.03 0.13 0.04 -0.04 2.03 2.13 2jz4A20 MET 295 HG2 -0.09 0.02 -0.38 -0.04 2.63 2.14 2jz4A20 MET 295 HG3 -0.10 -0.04 -0.05 -0.04 2.56 2.33 2jz4A20 MET 295 HE3 -0.06 0.01 0.03 -0.04 2.10 2.04 2jz4A20 PRO 296 HA -0.15 0.06 0.48 -0.51 4.44 4.33 2jz4A20 PRO 296 HB2 -0.10 -0.04 0.00 -0.04 2.28 2.10 2jz4A20 PRO 296 HB3 -0.15 0.05 0.08 -0.04 2.02 1.95 2jz4A20 PRO 296 HG2 -0.04 0.20 0.12 -0.04 2.03 2.27 2jz4A20 PRO 296 HG3 -0.05 0.06 0.07 -0.04 2.03 2.07 2jz4A20 PRO 296 HD2 -0.01 0.10 0.24 -0.04 3.68 3.97 2jz4A20 PRO 296 HD3 0.05 0.16 0.14 -0.04 3.65 3.96 2jz4A20 LEU 297 H -0.10 0.20 0.15 -0.55 8.37 8.07 2jz4A20 LEU 297 HA -0.04 0.16 0.61 -0.75 4.35 4.32 2jz4A20 LEU 297 HB2 -0.09 0.02 0.13 -0.04 1.64 1.66 2jz4A20 LEU 297 HB3 -0.06 0.01 0.19 -0.04 1.64 1.73 2jz4A20 LEU 297 HG -0.03 -0.01 -0.05 -0.04 1.64 1.51 2jz4A20 LEU 297 HD13 -0.05 0.01 0.01 -0.04 0.93 0.85 2jz4A20 LEU 297 HD23 -0.10 0.00 -0.04 -0.04 0.89 0.71 2jz4A20 THR 298 H -0.06 0.33 -0.69 -0.55 8.28 7.32 2jz4A20 THR 298 HA -0.05 0.14 0.52 -0.75 4.39 4.25 2jz4A20 THR 298 HB -0.07 -0.01 -0.10 -0.04 4.32 4.10 2jz4A20 THR 298 HG23 -0.06 -0.00 0.05 -0.04 1.22 1.17 2jz4A20 ASN 299 H -0.04 0.27 0.01 -0.55 8.53 8.23 2jz4A20 ASN 299 HA -0.03 0.23 0.55 -0.75 4.76 4.75 2jz4A20 ASN 299 HB2 -0.02 -0.01 0.02 -0.04 2.88 2.84 2jz4A20 ASN 299 HB3 -0.01 0.01 0.04 -0.04 2.79 2.78 2jz4A20 ASN 299 HD21 -0.02 -0.03 -0.01 -0.04 7.03 6.93 2jz4A20 ASN 299 HD22 -0.01 0.03 -0.09 -0.04 7.74 7.63