============================================================================= 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 -19.996 -42.238 -27.277 -99.200 -91.000 TRP6 15 1.020 -19.817 -39.853 -27.050 -99.200 -91.000 HIS 20 0.900 -23.609 -32.019 -23.606 -99.200 -91.000 HIS 27 0.900 -32.778 -48.930 -33.059 -99.200 -91.000 TYR 42 0.840 -27.028 -40.953 -29.019 -99.200 -91.000 HIS 54 0.900 -22.268 -46.056 -34.754 -99.200 -91.000 PHE 62 1.000 -33.084 -54.491 -35.980 -99.200 -91.000 PHE 65 1.000 -37.590 -49.472 -24.259 -99.200 -91.000 TYR 72 0.840 -40.158 -38.470 -19.356 -99.200 -91.000 TYR 80 0.840 -21.217 -57.007 -14.873 -99.200 -91.000 PHE 84 1.000 -9.710 -70.482 -20.019 -99.200 -91.000 PHE 96 1.000 -33.791 -49.833 -22.214 -99.200 -91.000 PHE 99 1.000 -43.366 -42.323 -11.732 -99.200 -91.000 TYR 107 0.840 -35.466 -55.408 -25.418 -99.200 -91.000 PHE 115 1.000 -25.074 -52.734 -11.958 -99.200 -91.000 PHE 128 1.000 -26.818 -44.847 -24.004 -99.200 -91.000 HIS 129 0.900 -21.015 -45.346 -17.356 -99.200 -91.000 TYR 137 0.840 -16.148 -54.425 -26.916 -99.200 -91.000 TYR 142 0.840 -21.920 -42.417 -14.926 -99.200 -91.000 PHE 143 1.000 -29.980 -43.634 -12.352 -99.200 -91.000 TRP 167 1.040 -26.190 -4.155 5.571 -99.200 -91.000 TRP6 167 1.020 -25.704 -2.444 3.963 -99.200 -91.000 TYR 172 0.840 -23.918 -6.723 -5.766 -99.200 -91.000 TYR 179 0.840 -27.928 6.849 -5.409 -99.200 -91.000 PHE 192 1.000 -23.999 -1.389 -3.219 -99.200 -91.000 TYR 194 0.840 -26.143 -3.916 -7.456 -99.200 -91.000 HIS 206 0.900 -31.087 -4.747 4.128 -99.200 -91.000 PHE 214 1.000 -31.262 7.459 0.537 -99.200 -91.000 PHE 217 1.000 -18.375 11.793 -5.217 -99.200 -91.000 TYR 221 0.840 -16.040 -2.009 -12.614 -99.200 -91.000 TYR 225 0.840 -7.329 3.488 -8.189 -99.200 -91.000 TYR 233 0.840 -16.051 4.175 15.340 -99.200 -91.000 PHE 237 1.000 -25.398 11.159 28.305 -99.200 -91.000 PHE 249 1.000 -17.761 6.449 0.437 -99.200 -91.000 PHE 259 1.000 -20.509 11.285 0.522 -99.200 -91.000 PHE 267 1.000 -15.164 4.185 10.111 -99.200 -91.000 HIS 274 0.900 -7.301 -9.092 -1.606 -99.200 -91.000 PHE 279 1.000 -20.611 1.035 1.570 -99.200 -91.000 HIS 280 0.900 -17.675 -6.146 6.340 -99.200 -91.000 HIS 288 0.900 -27.647 0.126 15.473 -99.200 -91.000 PHE 290 1.000 -20.341 1.528 6.098 -99.200 -91.000 HIS 293 0.900 -19.058 -8.199 1.782 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jz4A4 ALA 1 HA -0.01 -0.03 0.19 -0.75 4.34 3.74 2jz4A4 ALA 1 HB3 0.01 -0.02 0.01 -0.04 1.41 1.37 2jz4A4 GLN 2 H 0.02 0.17 0.11 -0.55 8.47 8.22 2jz4A4 GLN 2 HA 0.07 -0.01 0.55 -0.75 4.36 4.23 2jz4A4 GLN 2 HB2 0.08 0.06 0.35 -0.04 2.15 2.59 2jz4A4 GLN 2 HB3 0.16 -0.01 0.12 -0.04 2.02 2.24 2jz4A4 GLN 2 HG2 0.07 -0.01 0.03 -0.04 2.40 2.45 2jz4A4 GLN 2 HG3 0.05 -0.01 0.08 -0.04 2.39 2.47 2jz4A4 GLN 2 HE21 0.09 0.04 0.00 -0.04 6.97 7.05 2jz4A4 GLN 2 HE22 0.07 -0.18 -0.08 -0.04 7.69 7.46 2jz4A4 LYS 3 H 0.09 0.32 0.31 -0.55 8.42 8.59 2jz4A4 LYS 3 HA 0.09 0.05 0.65 -0.75 4.32 4.35 2jz4A4 LYS 3 HB2 -0.01 0.08 -0.01 -0.04 1.87 1.88 2jz4A4 LYS 3 HB3 -0.00 -0.07 -0.07 -0.04 1.79 1.61 2jz4A4 LYS 3 HG2 -0.17 0.15 -0.45 -0.04 1.46 0.95 2jz4A4 LYS 3 HG3 -0.18 -0.03 -0.13 -0.04 1.46 1.08 2jz4A4 LYS 3 HD2 -0.90 -0.07 -0.05 -0.04 1.69 0.63 2jz4A4 LYS 3 HD3 -0.98 0.02 0.09 -0.04 1.68 0.77 2jz4A4 LYS 3 HE2 -0.37 0.08 -0.07 -0.04 2.99 2.59 2jz4A4 LYS 3 HE3 -0.37 -0.02 -0.08 -0.04 2.99 2.48 2jz4A4 VAL 4 H 0.61 0.24 0.11 -0.55 8.24 8.65 2jz4A4 VAL 4 HA 0.22 0.11 0.85 -0.75 4.13 4.55 2jz4A4 VAL 4 HB 0.30 0.23 0.19 -0.04 2.12 2.79 2jz4A4 VAL 4 HG13 0.41 0.02 -0.03 -0.04 0.97 1.32 2jz4A4 VAL 4 HG23 0.38 -0.01 -0.14 -0.04 0.95 1.13 2jz4A4 GLU 5 H 0.12 0.16 0.07 -0.55 8.60 8.39 2jz4A4 GLU 5 HA 0.21 -0.01 0.40 -0.75 4.29 4.14 2jz4A4 GLU 5 HB2 -0.05 0.05 0.09 -0.04 2.09 2.13 2jz4A4 GLU 5 HB3 -0.05 -0.02 -0.08 -0.04 1.99 1.79 2jz4A4 GLU 5 HG2 0.08 -0.01 -0.03 -0.04 2.34 2.33 2jz4A4 GLU 5 HG3 0.01 0.04 -0.01 -0.04 2.34 2.35 2jz4A4 ALA 6 H 0.21 0.09 0.15 -0.55 8.40 8.31 2jz4A4 ALA 6 HA 0.01 0.14 0.41 -0.75 4.34 4.14 2jz4A4 ALA 6 HB3 -0.25 -0.05 0.03 -0.04 1.41 1.10 2jz4A4 GLY 7 H -0.15 0.07 -0.07 -0.55 8.43 7.74 2jz4A4 GLY 7 HA2 -0.49 0.00 0.21 -0.51 4.01 3.22 2jz4A4 GLY 7 HA3 -1.04 0.20 0.59 -0.51 4.01 3.25 2jz4A4 GLY 8 H -0.21 -0.08 -0.29 -0.55 8.43 7.31 2jz4A4 GLY 8 HA2 -0.02 0.02 0.24 -0.51 4.01 3.73 2jz4A4 GLY 8 HA3 -0.01 0.16 0.40 -0.51 4.01 4.05 2jz4A4 GLY 9 H 0.09 0.50 0.05 -0.55 8.43 8.52 2jz4A4 GLY 9 HA2 0.03 0.11 0.48 -0.51 4.01 4.12 2jz4A4 GLY 9 HA3 0.08 -0.12 0.44 -0.51 4.01 3.91 2jz4A4 ALA 10 H 0.02 0.12 0.16 -0.55 8.40 8.15 2jz4A4 ALA 10 HA 0.00 0.14 0.45 -0.75 4.34 4.18 2jz4A4 ALA 10 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46 2jz4A4 GLY 11 H 0.00 -0.02 -0.55 -0.55 8.43 7.31 2jz4A4 GLY 11 HA2 -0.26 0.11 0.40 -0.51 4.01 3.76 2jz4A4 GLY 11 HA3 -0.39 -0.01 0.17 -0.51 4.01 3.26 2jz4A4 GLY 12 H -0.83 0.06 0.06 -0.55 8.43 7.18 2jz4A4 GLY 12 HA2 -0.38 -0.03 0.25 -0.51 4.01 3.33 2jz4A4 GLY 12 HA3 -0.42 0.01 0.33 -0.51 4.01 3.42 2jz4A4 ALA 13 H 0.00 0.22 0.12 -0.55 8.40 8.19 2jz4A4 ALA 13 HA -0.07 0.17 0.58 -0.75 4.34 4.27 2jz4A4 ALA 13 HB3 -0.07 0.03 -0.07 -0.04 1.41 1.26 2jz4A4 SER 14 H -0.04 0.22 0.06 -0.55 8.46 8.16 2jz4A4 SER 14 HA 0.12 0.04 0.83 -0.75 4.49 4.72 2jz4A4 SER 14 HB2 0.09 0.02 -0.04 -0.04 3.95 3.98 2jz4A4 SER 14 HB3 0.04 0.07 -0.02 -0.04 3.93 3.99 2jz4A4 TRP 15 H 0.30 0.04 0.04 -0.55 7.97 7.80 2jz4A4 TRP 15 HA 0.06 0.16 0.67 -0.75 4.62 4.76 2jz4A4 TRP 15 HB2 0.12 0.04 -0.29 -0.04 3.23 3.06 2jz4A4 TRP 15 HB3 0.13 0.05 -0.07 -0.04 3.23 3.30 2jz4A4 TRP 15 HD1 0.13 -0.02 0.00 -0.04 7.22 7.29 2jz4A4 TRP 15 HE1 0.09 0.01 -0.03 -0.04 10.20 10.23 2jz4A4 TRP 15 HE3 0.02 -0.06 -0.30 -0.04 7.59 7.22 2jz4A4 TRP 15 HZ2 0.01 0.01 -0.04 -0.04 7.44 7.38 2jz4A4 TRP 15 HZ3 -0.00 0.03 -0.12 -0.04 7.13 7.00 2jz4A4 TRP 15 HH2 -0.03 -0.01 -0.05 -0.04 7.19 7.07 2jz4A4 ASP 16 H 0.35 0.34 0.08 -0.55 8.40 8.61 2jz4A4 ASP 16 HA 0.30 0.05 0.65 -0.75 4.63 4.88 2jz4A4 ASP 16 HB2 0.18 0.01 -0.16 -0.04 2.71 2.69 2jz4A4 ASP 16 HB3 0.12 0.05 -0.01 -0.04 2.70 2.83 2jz4A4 ASP 17 H 0.20 0.10 -0.01 -0.55 8.40 8.14 2jz4A4 ASP 17 HA 0.21 0.21 0.75 -0.75 4.63 5.05 2jz4A4 ASP 17 HB2 0.29 0.04 -0.17 -0.04 2.71 2.83 2jz4A4 ASP 17 HB3 -0.03 0.00 -0.04 -0.04 2.70 2.59 2jz4A4 GLY 18 H 0.02 0.17 -0.05 -0.55 8.43 8.02 2jz4A4 GLY 18 HA2 0.02 0.04 0.27 -0.51 4.01 3.83 2jz4A4 GLY 18 HA3 -0.05 0.20 0.78 -0.51 4.01 4.43 2jz4A4 VAL 19 H -0.25 0.08 -0.03 -0.55 8.24 7.49 2jz4A4 VAL 19 HA -0.13 0.22 0.77 -0.75 4.13 4.24 2jz4A4 VAL 19 HB -0.31 -0.03 -0.02 -0.04 2.12 1.72 2jz4A4 VAL 19 HG13 -0.10 0.01 0.00 -0.04 0.97 0.84 2jz4A4 VAL 19 HG23 -0.10 0.02 -0.23 -0.04 0.95 0.60 2jz4A4 HIS 20 H -0.38 -0.09 -0.02 -0.55 8.41 7.38 2jz4A4 HIS 20 HA -0.09 0.13 0.50 -0.75 4.63 4.41 2jz4A4 HIS 20 HB2 -0.13 0.02 -0.01 -0.04 3.26 3.10 2jz4A4 HIS 20 HB3 -0.11 -0.08 0.14 -0.04 3.20 3.11 2jz4A4 HIS 20 HD2 -0.03 0.02 -0.01 -0.04 6.97 6.91 2jz4A4 HIS 20 HE1 0.00 0.05 -0.01 -0.04 7.75 7.75 2jz4A4 ASP 21 H -0.08 0.07 0.09 -0.55 8.40 7.93 2jz4A4 ASP 21 HA -0.35 -0.05 0.21 -0.75 4.63 3.69 2jz4A4 ASP 21 HB2 -0.79 0.13 -0.14 -0.04 2.71 1.86 2jz4A4 ASP 21 HB3 -1.78 0.00 0.09 -0.04 2.70 0.98 2jz4A4 GLY 22 H -0.04 0.05 -0.02 -0.55 8.43 7.88 2jz4A4 GLY 22 HA2 -0.01 0.20 0.47 -0.51 4.01 4.17 2jz4A4 GLY 22 HA3 0.02 0.04 0.39 -0.51 4.01 3.96 2jz4A4 VAL 23 H 0.10 0.22 0.31 -0.55 8.24 8.32 2jz4A4 VAL 23 HA 0.23 0.17 0.54 -0.75 4.13 4.32 2jz4A4 VAL 23 HB 0.35 0.08 0.11 -0.04 2.12 2.61 2jz4A4 VAL 23 HG13 0.20 0.01 -0.04 -0.04 0.97 1.09 2jz4A4 VAL 23 HG23 0.14 -0.05 0.02 -0.04 0.95 1.02 2jz4A4 ARG 24 H 0.03 0.25 0.37 -0.55 8.46 8.56 2jz4A4 ARG 24 HA -0.01 0.16 0.80 -0.75 4.34 4.55 2jz4A4 ARG 24 HB2 -0.01 -0.08 -0.07 -0.04 1.90 1.71 2jz4A4 ARG 24 HB3 -0.02 -0.03 0.06 -0.04 1.80 1.77 2jz4A4 ARG 24 HG2 0.05 0.13 -0.34 -0.04 1.67 1.47 2jz4A4 ARG 24 HG3 0.02 -0.10 -0.18 -0.04 1.67 1.37 2jz4A4 ARG 24 HD2 0.02 -0.09 -0.10 -0.04 3.22 3.01 2jz4A4 ARG 24 HD3 0.02 0.08 -0.10 -0.04 3.22 3.18 2jz4A4 LYS 25 H -0.00 0.16 0.37 -0.55 8.42 8.39 2jz4A4 LYS 25 HA -0.11 0.26 0.65 -0.75 4.32 4.38 2jz4A4 LYS 25 HB2 0.03 -0.15 -0.07 -0.04 1.87 1.64 2jz4A4 LYS 25 HB3 -0.24 0.07 0.04 -0.04 1.79 1.62 2jz4A4 LYS 25 HG2 -0.10 0.08 0.06 -0.04 1.46 1.46 2jz4A4 LYS 25 HG3 -0.03 -0.10 -0.36 -0.04 1.46 0.93 2jz4A4 LYS 25 HD2 0.09 -0.06 -0.11 -0.04 1.69 1.57 2jz4A4 LYS 25 HD3 -0.06 0.02 -0.07 -0.04 1.68 1.53 2jz4A4 LYS 25 HE2 0.00 -0.03 -0.08 -0.04 2.99 2.85 2jz4A4 LYS 25 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.90 2jz4A4 VAL 26 H -0.10 0.70 0.39 -0.55 8.24 8.68 2jz4A4 VAL 26 HA 0.10 0.24 0.96 -0.75 4.13 4.69 2jz4A4 VAL 26 HB 0.10 -0.03 0.05 -0.04 2.12 2.20 2jz4A4 VAL 26 HG13 0.10 0.02 -0.00 -0.04 0.97 1.04 2jz4A4 VAL 26 HG23 0.09 -0.00 -0.20 -0.04 0.95 0.79 2jz4A4 HIS 27 H 0.18 0.34 0.36 -0.55 8.41 8.74 2jz4A4 HIS 27 HA -0.02 0.18 1.00 -0.75 4.63 5.03 2jz4A4 HIS 27 HB2 0.08 -0.15 0.04 -0.04 3.26 3.19 2jz4A4 HIS 27 HB3 0.29 0.11 0.06 -0.04 3.20 3.62 2jz4A4 HIS 27 HD2 0.26 0.04 -0.12 -0.04 6.97 7.11 2jz4A4 HIS 27 HE1 -0.02 -0.06 -0.30 -0.04 7.75 7.32 2jz4A4 VAL 28 H 0.04 0.56 0.31 -0.55 8.24 8.61 2jz4A4 VAL 28 HA 0.04 0.29 0.73 -0.75 4.13 4.45 2jz4A4 VAL 28 HB -0.20 -0.03 0.03 -0.04 2.12 1.87 2jz4A4 VAL 28 HG13 0.03 0.06 0.00 -0.04 0.97 1.03 2jz4A4 VAL 28 HG23 -0.06 -0.00 -0.23 -0.04 0.95 0.62 2jz4A4 GLY 29 H 0.05 0.19 0.04 -0.55 8.43 8.17 2jz4A4 GLY 29 HA2 0.13 0.37 0.44 -0.51 4.01 4.44 2jz4A4 GLY 29 HA3 0.13 -0.13 0.43 -0.51 4.01 3.92 2jz4A4 GLN 30 H 0.04 0.07 0.15 -0.55 8.47 8.18 2jz4A4 GLN 30 HA 0.03 0.08 0.42 -0.75 4.36 4.14 2jz4A4 GLN 30 HB2 0.01 0.09 0.11 -0.04 2.15 2.32 2jz4A4 GLN 30 HB3 0.01 -0.10 0.13 -0.04 2.02 2.03 2jz4A4 GLN 30 HG2 0.01 0.05 0.01 -0.04 2.40 2.44 2jz4A4 GLN 30 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.35 2jz4A4 GLN 30 HE21 -0.00 -0.01 0.04 -0.04 6.97 6.96 2jz4A4 GLN 30 HE22 -0.01 0.66 0.13 -0.04 7.69 8.43 2jz4A4 GLY 31 H 0.02 -0.19 0.27 -0.55 8.43 7.98 2jz4A4 GLY 31 HA2 0.00 0.15 0.28 -0.51 4.01 3.93 2jz4A4 GLY 31 HA3 0.02 0.11 0.29 -0.51 4.01 3.92 2jz4A4 GLN 32 H 0.01 -0.11 0.24 -0.55 8.47 8.06 2jz4A4 GLN 32 HA 0.00 0.12 0.45 -0.75 4.36 4.19 2jz4A4 GLN 32 HB2 0.01 0.03 0.17 -0.04 2.15 2.32 2jz4A4 GLN 32 HB3 0.01 -0.09 0.17 -0.04 2.02 2.06 2jz4A4 GLN 32 HG2 0.01 0.05 -0.20 -0.04 2.40 2.22 2jz4A4 GLN 32 HG3 0.00 0.03 0.04 -0.04 2.39 2.43 2jz4A4 GLN 32 HE21 0.01 -0.03 -0.04 -0.04 6.97 6.86 2jz4A4 GLN 32 HE22 0.01 0.02 -0.01 -0.04 7.69 7.66 2jz4A4 ASP 33 H 0.00 -0.01 -0.19 -0.55 8.40 7.66 2jz4A4 ASP 33 HA 0.00 0.16 0.58 -0.75 4.63 4.61 2jz4A4 ASP 33 HB2 -0.00 0.05 0.06 -0.04 2.71 2.77 2jz4A4 ASP 33 HB3 0.00 0.02 0.03 -0.04 2.70 2.71 2jz4A4 GLY 34 H -0.01 0.07 -0.75 -0.55 8.43 7.20 2jz4A4 GLY 34 HA2 -0.02 0.23 0.32 -0.51 4.01 4.03 2jz4A4 GLY 34 HA3 -0.04 0.11 0.57 -0.51 4.01 4.14 2jz4A4 VAL 35 H -0.04 0.72 0.26 -0.55 8.24 8.63 2jz4A4 VAL 35 HA -0.01 0.28 0.61 -0.75 4.13 4.26 2jz4A4 VAL 35 HB -0.05 -0.03 0.19 -0.04 2.12 2.20 2jz4A4 VAL 35 HG13 -0.03 -0.03 -0.05 -0.04 0.97 0.82 2jz4A4 VAL 35 HG23 -0.02 0.04 -0.09 -0.04 0.95 0.84 2jz4A4 SER 36 H -0.02 0.46 0.36 -0.55 8.46 8.71 2jz4A4 SER 36 HA -0.06 0.02 0.60 -0.75 4.49 4.30 2jz4A4 SER 36 HB2 -0.01 -0.11 0.19 -0.04 3.95 3.98 2jz4A4 SER 36 HB3 -0.02 0.05 0.19 -0.04 3.93 4.11 2jz4A4 SER 37 H -0.00 0.11 0.01 -0.55 8.46 8.04 2jz4A4 SER 37 HA -0.02 0.08 0.72 -0.75 4.49 4.51 2jz4A4 SER 37 HB2 -0.08 0.02 -0.32 -0.04 3.95 3.54 2jz4A4 SER 37 HB3 -0.05 0.08 -0.68 -0.04 3.93 3.23 2jz4A4 ILE 38 H 0.01 0.41 -0.02 -0.55 8.25 8.09 2jz4A4 ILE 38 HA 0.04 0.33 0.84 -0.75 4.18 4.63 2jz4A4 ILE 38 HB 0.08 0.10 0.02 -0.04 1.89 2.04 2jz4A4 ILE 38 HG12 -0.01 0.01 -0.13 -0.04 1.49 1.32 2jz4A4 ILE 38 HG13 0.00 0.15 -0.45 -0.04 1.21 0.87 2jz4A4 ILE 38 HG23 0.02 0.01 -0.08 -0.04 0.93 0.84 2jz4A4 ILE 38 HD13 0.01 0.04 -0.35 -0.04 0.88 0.54 2jz4A4 ASN 39 H 0.06 0.37 0.20 -0.55 8.53 8.61 2jz4A4 ASN 39 HA -0.10 0.15 0.59 -0.75 4.76 4.64 2jz4A4 ASN 39 HB2 -0.28 -0.02 -0.18 -0.04 2.88 2.36 2jz4A4 ASN 39 HB3 -0.64 0.00 -0.10 -0.04 2.79 2.00 2jz4A4 ASN 39 HD21 -1.37 0.02 -0.21 -0.04 7.03 5.43 2jz4A4 ASN 39 HD22 -0.30 -0.03 -0.20 -0.04 7.74 7.17 2jz4A4 VAL 40 H -0.13 0.29 0.09 -0.55 8.24 7.94 2jz4A4 VAL 40 HA 0.02 0.27 0.72 -0.75 4.13 4.39 2jz4A4 VAL 40 HB -0.47 0.04 -0.04 -0.04 2.12 1.62 2jz4A4 VAL 40 HG13 0.10 0.04 0.01 -0.04 0.97 1.07 2jz4A4 VAL 40 HG23 -0.17 -0.01 -0.10 -0.04 0.95 0.64 2jz4A4 VAL 41 H -0.07 0.27 0.20 -0.55 8.24 8.10 2jz4A4 VAL 41 HA -0.09 0.08 0.76 -0.75 4.13 4.12 2jz4A4 VAL 41 HB -0.01 -0.05 0.09 -0.04 2.12 2.11 2jz4A4 VAL 41 HG13 0.01 0.02 -0.19 -0.04 0.97 0.78 2jz4A4 VAL 41 HG23 0.05 0.00 -0.09 -0.04 0.95 0.86 2jz4A4 TYR 42 H 0.06 0.20 0.06 -0.55 8.29 8.06 2jz4A4 TYR 42 HA 0.00 0.37 0.57 -0.75 4.56 4.74 2jz4A4 TYR 42 HB2 -0.00 0.02 -0.08 -0.04 3.06 2.95 2jz4A4 TYR 42 HB3 -0.04 -0.12 -0.17 -0.04 2.98 2.61 2jz4A4 TYR 42 HD2 -0.02 0.06 -0.28 -0.04 7.15 6.87 2jz4A4 TYR 42 HE2 -0.07 0.02 -0.05 -0.04 6.85 6.72 2jz4A4 ALA 43 H 0.12 0.32 -0.06 -0.55 8.40 8.23 2jz4A4 ALA 43 HA 0.06 0.16 0.52 -0.75 4.34 4.33 2jz4A4 ALA 43 HB3 0.05 0.04 -0.18 -0.04 1.41 1.27 2jz4A4 LYS 44 H 0.03 0.31 0.01 -0.55 8.42 8.22 2jz4A4 LYS 44 HA 0.02 0.13 0.87 -0.75 4.32 4.58 2jz4A4 LYS 44 HB2 -0.02 0.03 0.10 -0.04 1.87 1.94 2jz4A4 LYS 44 HB3 -0.03 -0.13 0.04 -0.04 1.79 1.63 2jz4A4 LYS 44 HG2 0.01 0.01 0.07 -0.04 1.46 1.50 2jz4A4 LYS 44 HG3 -0.02 0.07 0.02 -0.04 1.46 1.49 2jz4A4 LYS 44 HD2 -0.08 0.02 -0.00 -0.04 1.69 1.59 2jz4A4 LYS 44 HD3 -0.07 -0.08 -0.00 -0.04 1.68 1.49 2jz4A4 LYS 44 HE2 0.02 0.02 -0.02 -0.04 2.99 2.97 2jz4A4 LYS 44 HE3 0.00 0.03 -0.01 -0.04 2.99 2.98 2jz4A4 ASP 45 H 0.02 0.18 0.07 -0.55 8.40 8.13 2jz4A4 ASP 45 HA 0.02 0.04 0.31 -0.75 4.63 4.24 2jz4A4 ASP 45 HB2 -0.00 0.06 -0.14 -0.04 2.71 2.58 2jz4A4 ASP 45 HB3 0.01 0.02 0.21 -0.04 2.70 2.89 2jz4A4 SER 46 H 0.02 0.10 -0.53 -0.55 8.46 7.50 2jz4A4 SER 46 HA 0.01 0.07 0.37 -0.75 4.49 4.20 2jz4A4 SER 46 HB2 0.01 0.15 -0.23 -0.04 3.95 3.84 2jz4A4 SER 46 HB3 0.02 0.08 0.01 -0.04 3.93 4.00 2jz4A4 GLN 47 H 0.02 0.11 0.11 -0.55 8.47 8.16 2jz4A4 GLN 47 HA 0.02 0.11 0.52 -0.75 4.36 4.26 2jz4A4 GLN 47 HB2 0.01 -0.00 0.07 -0.04 2.15 2.19 2jz4A4 GLN 47 HB3 0.02 0.01 0.02 -0.04 2.02 2.02 2jz4A4 GLN 47 HG2 0.02 0.18 -0.01 -0.04 2.40 2.55 2jz4A4 GLN 47 HG3 0.01 -0.02 0.09 -0.04 2.39 2.43 2jz4A4 GLN 47 HE21 0.01 0.06 -0.04 -0.04 6.97 6.95 2jz4A4 GLN 47 HE22 0.01 -0.02 -0.01 -0.04 7.69 7.63 2jz4A4 ASP 48 H 0.02 0.12 0.11 -0.55 8.40 8.11 2jz4A4 ASP 48 HA 0.05 0.26 0.68 -0.75 4.63 4.86 2jz4A4 ASP 48 HB2 0.02 -0.06 -0.05 -0.04 2.71 2.58 2jz4A4 ASP 48 HB3 0.03 0.07 -0.17 -0.04 2.70 2.60 2jz4A4 VAL 49 H 0.05 0.43 0.20 -0.55 8.24 8.38 2jz4A4 VAL 49 HA 0.02 0.07 0.83 -0.75 4.13 4.30 2jz4A4 VAL 49 HB 0.04 -0.00 0.11 -0.04 2.12 2.23 2jz4A4 VAL 49 HG13 0.02 0.04 0.01 -0.04 0.97 0.99 2jz4A4 VAL 49 HG23 0.03 0.06 -0.29 -0.04 0.95 0.70 2jz4A4 GLU 50 H 0.01 0.11 0.08 -0.55 8.60 8.26 2jz4A4 GLU 50 HA 0.00 0.08 0.60 -0.75 4.29 4.22 2jz4A4 GLU 50 HB2 -0.01 0.02 0.07 -0.04 2.09 2.13 2jz4A4 GLU 50 HB3 -0.02 0.04 0.00 -0.04 1.99 1.97 2jz4A4 GLU 50 HG2 -0.08 -0.28 0.13 -0.04 2.34 2.07 2jz4A4 GLU 50 HG3 -0.07 0.08 -0.14 -0.04 2.34 2.17 2jz4A4 GLY 51 H -0.02 0.12 0.21 -0.55 8.43 8.19 2jz4A4 GLY 51 HA2 0.01 0.17 0.76 -0.51 4.01 4.45 2jz4A4 GLY 51 HA3 0.05 0.05 0.33 -0.51 4.01 3.92 2jz4A4 GLY 52 H -0.10 -0.10 0.04 -0.55 8.43 7.72 2jz4A4 GLY 52 HA2 -0.14 -0.05 0.31 -0.51 4.01 3.61 2jz4A4 GLY 52 HA3 -0.14 0.24 0.67 -0.51 4.01 4.27 2jz4A4 GLU 53 H -0.20 0.06 0.11 -0.55 8.60 8.03 2jz4A4 GLU 53 HA -0.24 0.09 0.54 -0.75 4.29 3.92 2jz4A4 GLU 53 HB2 -0.23 -0.06 0.01 -0.04 2.09 1.76 2jz4A4 GLU 53 HB3 -0.17 0.01 -0.01 -0.04 1.99 1.78 2jz4A4 GLU 53 HG2 -0.13 0.18 -0.36 -0.04 2.34 1.99 2jz4A4 GLU 53 HG3 -0.24 -0.04 -0.25 -0.04 2.34 1.76 2jz4A4 HIS 54 H -0.02 0.78 0.29 -0.55 8.41 8.91 2jz4A4 HIS 54 HA 0.01 0.11 0.80 -0.75 4.63 4.80 2jz4A4 HIS 54 HB2 0.07 -0.03 0.15 -0.04 3.26 3.40 2jz4A4 HIS 54 HB3 0.07 0.02 -0.01 -0.04 3.20 3.24 2jz4A4 HIS 54 HD2 0.04 0.02 -0.03 -0.04 6.97 6.96 2jz4A4 HIS 54 HE1 0.15 -0.06 -0.05 -0.04 7.75 7.74 2jz4A4 GLY 55 H 0.06 0.31 0.16 -0.55 8.43 8.42 2jz4A4 GLY 55 HA2 0.04 0.24 0.25 -0.51 4.01 4.03 2jz4A4 GLY 55 HA3 0.02 0.01 0.76 -0.51 4.01 4.29 2jz4A4 LYS 56 H -0.02 0.81 0.19 -0.55 8.42 8.85 2jz4A4 LYS 56 HA -0.03 0.10 0.85 -0.75 4.32 4.49 2jz4A4 LYS 56 HB2 -0.00 0.17 0.09 -0.04 1.87 2.08 2jz4A4 LYS 56 HB3 -0.01 -0.08 0.16 -0.04 1.79 1.81 2jz4A4 LYS 56 HG2 -0.01 -0.04 0.03 -0.04 1.46 1.40 2jz4A4 LYS 56 HG3 -0.02 0.00 0.02 -0.04 1.46 1.42 2jz4A4 LYS 56 HD2 -0.00 -0.05 0.04 -0.04 1.69 1.64 2jz4A4 LYS 56 HD3 -0.01 0.02 0.15 -0.04 1.68 1.79 2jz4A4 LYS 56 HE2 0.01 -0.04 0.02 -0.04 2.99 2.94 2jz4A4 LYS 56 HE3 0.01 0.15 -0.30 -0.04 2.99 2.81 2jz4A4 LYS 57 H -0.09 0.19 -0.01 -0.55 8.42 7.96 2jz4A4 LYS 57 HA -0.07 0.12 0.84 -0.75 4.32 4.46 2jz4A4 LYS 57 HB2 -0.34 -0.00 -0.01 -0.04 1.87 1.48 2jz4A4 LYS 57 HB3 -0.23 -0.02 -0.16 -0.04 1.79 1.34 2jz4A4 LYS 57 HG2 -0.20 0.02 -0.07 -0.04 1.46 1.17 2jz4A4 LYS 57 HG3 -0.25 -0.01 -0.32 -0.04 1.46 0.84 2jz4A4 LYS 57 HD2 -0.92 0.01 -0.15 -0.04 1.69 0.59 2jz4A4 LYS 57 HD3 -0.53 -0.01 -0.17 -0.04 1.68 0.93 2jz4A4 LYS 57 HE2 -0.23 0.01 -0.10 -0.04 2.99 2.63 2jz4A4 LYS 57 HE3 -0.32 0.01 -0.09 -0.04 2.99 2.54 2jz4A4 THR 58 H -0.03 0.30 0.22 -0.55 8.28 8.21 2jz4A4 THR 58 HA -0.03 0.16 0.57 -0.75 4.39 4.34 2jz4A4 THR 58 HB 0.01 -0.04 -0.02 -0.04 4.32 4.23 2jz4A4 THR 58 HG23 0.01 -0.03 0.06 -0.04 1.22 1.22 2jz4A4 LEU 59 H 0.03 0.24 0.15 -0.55 8.37 8.24 2jz4A4 LEU 59 HA 0.20 0.12 0.54 -0.75 4.35 4.45 2jz4A4 LEU 59 HB2 0.08 0.02 0.12 -0.04 1.64 1.81 2jz4A4 LEU 59 HB3 0.05 0.03 0.09 -0.04 1.64 1.77 2jz4A4 LEU 59 HG 0.06 0.03 0.07 -0.04 1.64 1.77 2jz4A4 LEU 59 HD13 0.15 0.01 0.09 -0.04 0.93 1.14 2jz4A4 LEU 59 HD23 0.05 0.01 0.02 -0.04 0.89 0.93 2jz4A4 LEU 60 H 0.05 0.01 -0.40 -0.55 8.37 7.48 2jz4A4 LEU 60 HA 0.04 0.13 0.36 -0.75 4.35 4.12 2jz4A4 LEU 60 HB2 0.03 -0.04 -0.03 -0.04 1.64 1.56 2jz4A4 LEU 60 HB3 0.03 0.06 0.09 -0.04 1.64 1.78 2jz4A4 LEU 60 HG 0.02 -0.10 0.01 -0.04 1.64 1.54 2jz4A4 LEU 60 HD13 0.02 0.01 0.00 -0.04 0.93 0.92 2jz4A4 LEU 60 HD23 0.02 0.02 0.00 -0.04 0.89 0.89 2jz4A4 GLY 61 H 0.10 -0.05 -0.56 -0.55 8.43 7.37 2jz4A4 GLY 61 HA2 0.05 0.12 0.27 -0.51 4.01 3.95 2jz4A4 GLY 61 HA3 0.06 -0.00 0.25 -0.51 4.01 3.81 2jz4A4 PHE 62 H 0.20 -0.01 0.10 -0.55 8.34 8.08 2jz4A4 PHE 62 HA -0.00 0.17 0.95 -0.75 4.62 4.99 2jz4A4 PHE 62 HB2 0.00 -0.11 0.16 -0.04 3.15 3.16 2jz4A4 PHE 62 HB3 0.01 -0.05 0.20 -0.04 3.06 3.18 2jz4A4 PHE 62 HD2 0.01 0.06 -0.04 -0.04 7.28 7.27 2jz4A4 PHE 62 HE2 0.09 -0.01 -0.12 -0.04 7.38 7.30 2jz4A4 PHE 62 HZ 0.07 -0.02 -0.14 -0.04 7.32 7.18 2jz4A4 GLU 63 H -0.02 0.80 0.49 -0.55 8.60 9.33 2jz4A4 GLU 63 HA -0.36 0.10 0.76 -0.75 4.29 4.04 2jz4A4 GLU 63 HB2 -0.26 -0.00 0.01 -0.04 2.09 1.80 2jz4A4 GLU 63 HB3 -0.16 -0.01 0.07 -0.04 1.99 1.84 2jz4A4 GLU 63 HG2 -0.05 0.05 -0.25 -0.04 2.34 2.05 2jz4A4 GLU 63 HG3 0.01 0.16 -0.29 -0.04 2.34 2.18 2jz4A4 THR 64 H -0.24 0.26 0.22 -0.55 8.28 7.96 2jz4A4 THR 64 HA -0.33 0.22 1.00 -0.75 4.39 4.52 2jz4A4 THR 64 HB -0.23 -0.02 0.05 -0.04 4.32 4.08 2jz4A4 THR 64 HG23 -0.52 0.00 -0.14 -0.04 1.22 0.53 2jz4A4 PHE 65 H -0.20 0.83 0.33 -0.55 8.34 8.75 2jz4A4 PHE 65 HA -0.11 0.11 0.91 -0.75 4.62 4.77 2jz4A4 PHE 65 HB2 -0.08 0.01 -0.05 -0.04 3.15 2.98 2jz4A4 PHE 65 HB3 -0.15 -0.04 0.14 -0.04 3.06 2.97 2jz4A4 PHE 65 HD2 -0.15 -0.04 -0.07 -0.04 7.28 6.99 2jz4A4 PHE 65 HE2 -0.23 -0.03 -0.10 -0.04 7.38 6.97 2jz4A4 PHE 65 HZ -0.10 -0.07 -0.11 -0.04 7.32 7.00 2jz4A4 GLU 66 H -0.51 0.15 0.14 -0.55 8.60 7.83 2jz4A4 GLU 66 HA -0.27 0.15 0.86 -0.75 4.29 4.27 2jz4A4 GLU 66 HB2 -0.29 -0.03 0.06 -0.04 2.09 1.80 2jz4A4 GLU 66 HB3 -0.22 0.11 0.10 -0.04 1.99 1.94 2jz4A4 GLU 66 HG2 -0.21 -0.06 -0.10 -0.04 2.34 1.93 2jz4A4 GLU 66 HG3 -0.17 0.00 -0.02 -0.04 2.34 2.11 2jz4A4 VAL 67 H -0.21 0.30 0.26 -0.55 8.24 8.03 2jz4A4 VAL 67 HA -0.31 0.10 0.88 -0.75 4.13 4.05 2jz4A4 VAL 67 HB -0.13 -0.03 -0.14 -0.04 2.12 1.79 2jz4A4 VAL 67 HG13 -0.10 0.06 0.02 -0.04 0.97 0.91 2jz4A4 VAL 67 HG23 -0.14 0.03 0.05 -0.04 0.95 0.86 2jz4A4 ASP 68 H -0.21 0.15 0.16 -0.55 8.40 7.95 2jz4A4 ASP 68 HA -0.13 0.14 0.71 -0.75 4.63 4.60 2jz4A4 ASP 68 HB2 -0.14 0.05 0.12 -0.04 2.71 2.69 2jz4A4 ASP 68 HB3 -0.12 -0.25 0.07 -0.04 2.70 2.36 2jz4A4 ALA 69 H -0.08 0.09 0.20 -0.55 8.40 8.06 2jz4A4 ALA 69 HA -0.07 0.21 0.68 -0.75 4.34 4.40 2jz4A4 ALA 69 HB3 -0.01 0.01 0.11 -0.04 1.41 1.48 2jz4A4 ASP 70 H -0.04 -0.03 0.07 -0.55 8.40 7.85 2jz4A4 ASP 70 HA 0.18 0.24 0.68 -0.75 4.63 4.97 2jz4A4 ASP 70 HB2 0.03 -0.05 0.07 -0.04 2.71 2.72 2jz4A4 ASP 70 HB3 0.08 0.03 0.13 -0.04 2.70 2.91 2jz4A4 ASP 71 H -0.17 0.13 -0.25 -0.55 8.40 7.56 2jz4A4 ASP 71 HA 0.17 0.16 0.89 -0.75 4.63 5.09 2jz4A4 ASP 71 HB2 -0.05 -0.01 -0.02 -0.04 2.71 2.59 2jz4A4 ASP 71 HB3 0.06 -0.06 0.08 -0.04 2.70 2.74 2jz4A4 TYR 72 H 0.28 0.13 0.22 -0.55 8.29 8.37 2jz4A4 TYR 72 HA 0.08 0.19 0.82 -0.75 4.56 4.90 2jz4A4 TYR 72 HB2 0.07 -0.03 0.03 -0.04 3.06 3.09 2jz4A4 TYR 72 HB3 0.07 0.09 0.10 -0.04 2.98 3.20 2jz4A4 TYR 72 HD2 0.04 -0.04 -0.19 -0.04 7.15 6.93 2jz4A4 TYR 72 HE2 0.02 0.02 -0.05 -0.04 6.85 6.79 2jz4A4 ILE 73 H 0.20 0.22 0.19 -0.55 8.25 8.31 2jz4A4 ILE 73 HA 0.20 0.17 0.79 -0.75 4.18 4.58 2jz4A4 ILE 73 HB 0.19 0.02 0.10 -0.04 1.89 2.17 2jz4A4 ILE 73 HG12 0.10 -0.02 -0.02 -0.04 1.49 1.51 2jz4A4 ILE 73 HG13 0.09 0.05 -0.04 -0.04 1.21 1.26 2jz4A4 ILE 73 HG23 0.27 0.04 -0.06 -0.04 0.93 1.13 2jz4A4 ILE 73 HD13 0.19 -0.02 -0.18 -0.04 0.88 0.83 2jz4A4 VAL 74 H 0.20 0.42 0.42 -0.55 8.24 8.72 2jz4A4 VAL 74 HA 0.24 0.14 0.79 -0.75 4.13 4.55 2jz4A4 VAL 74 HB 0.07 -0.06 0.03 -0.04 2.12 2.12 2jz4A4 VAL 74 HG13 0.19 0.02 -0.21 -0.04 0.97 0.92 2jz4A4 VAL 74 HG23 0.15 0.01 -0.18 -0.04 0.95 0.89 2jz4A4 ALA 75 H 0.17 0.30 0.38 -0.55 8.40 8.70 2jz4A4 ALA 75 HA 0.18 0.21 0.70 -0.75 4.34 4.68 2jz4A4 ALA 75 HB3 0.01 -0.02 0.06 -0.04 1.41 1.43 2jz4A4 VAL 76 H 0.07 0.33 0.06 -0.55 8.24 8.15 2jz4A4 VAL 76 HA -0.05 0.18 0.85 -0.75 4.13 4.36 2jz4A4 VAL 76 HB 0.00 0.01 0.06 -0.04 2.12 2.15 2jz4A4 VAL 76 HG13 -0.30 0.01 -0.16 -0.04 0.97 0.48 2jz4A4 VAL 76 HG23 0.24 -0.03 -0.22 -0.04 0.95 0.91 2jz4A4 GLN 77 H -0.14 0.44 0.22 -0.55 8.47 8.45 2jz4A4 GLN 77 HA -0.26 0.14 0.75 -0.75 4.36 4.24 2jz4A4 GLN 77 HB2 -0.12 -0.05 0.13 -0.04 2.15 2.08 2jz4A4 GLN 77 HB3 -0.14 -0.02 0.14 -0.04 2.02 1.95 2jz4A4 GLN 77 HG2 -0.12 -0.02 -0.26 -0.04 2.40 1.96 2jz4A4 GLN 77 HG3 -0.12 0.16 0.03 -0.04 2.39 2.41 2jz4A4 GLN 77 HE21 -0.11 -0.05 -0.20 -0.04 6.97 6.58 2jz4A4 GLN 77 HE22 -0.07 -0.00 -0.12 -0.04 7.69 7.45 2jz4A4 VAL 78 H -0.28 0.42 0.39 -0.55 8.24 8.22 2jz4A4 VAL 78 HA -0.10 0.13 0.84 -0.75 4.13 4.24 2jz4A4 VAL 78 HB -0.13 0.03 -0.11 -0.04 2.12 1.87 2jz4A4 VAL 78 HG13 0.04 0.01 0.05 -0.04 0.97 1.03 2jz4A4 VAL 78 HG23 -0.00 0.04 0.11 -0.04 0.95 1.06 2jz4A4 THR 79 H 0.01 0.66 0.35 -0.55 8.28 8.75 2jz4A4 THR 79 HA -0.01 0.18 0.96 -0.75 4.39 4.77 2jz4A4 THR 79 HB -0.03 -0.17 0.11 -0.04 4.32 4.20 2jz4A4 THR 79 HG23 -0.08 0.09 0.08 -0.04 1.22 1.28 2jz4A4 TYR 80 H -0.41 0.54 0.19 -0.55 8.29 8.06 2jz4A4 TYR 80 HA 0.01 0.15 0.82 -0.75 4.56 4.79 2jz4A4 TYR 80 HB2 0.03 -0.01 -0.20 -0.04 3.06 2.84 2jz4A4 TYR 80 HB3 0.04 0.02 -0.29 -0.04 2.98 2.72 2jz4A4 TYR 80 HD2 0.09 -0.02 -0.36 -0.04 7.15 6.82 2jz4A4 TYR 80 HE2 0.10 -0.01 -0.08 -0.04 6.85 6.82 2jz4A4 ASP 81 H 0.09 0.54 0.35 -0.55 8.40 8.83 2jz4A4 ASP 81 HA -0.00 0.09 0.51 -0.75 4.63 4.48 2jz4A4 ASP 81 HB2 -0.08 0.02 -0.21 -0.04 2.71 2.40 2jz4A4 ASP 81 HB3 -0.01 0.09 0.03 -0.04 2.70 2.77 2jz4A4 ASN 82 H 0.04 0.15 0.21 -0.55 8.53 8.39 2jz4A4 ASN 82 HA 0.07 0.13 0.81 -0.75 4.76 5.02 2jz4A4 ASN 82 HB2 0.07 -0.00 0.05 -0.04 2.88 2.96 2jz4A4 ASN 82 HB3 0.06 0.00 0.03 -0.04 2.79 2.84 2jz4A4 ASN 82 HD21 0.06 -0.10 -0.05 -0.04 7.03 6.90 2jz4A4 ASN 82 HD22 0.04 0.26 0.04 -0.04 7.74 8.04 2jz4A4 VAL 83 H 0.05 0.28 0.22 -0.55 8.24 8.24 2jz4A4 VAL 83 HA 0.08 0.18 0.77 -0.75 4.13 4.40 2jz4A4 VAL 83 HB 0.05 -0.03 -0.09 -0.04 2.12 2.00 2jz4A4 VAL 83 HG13 0.06 0.03 -0.09 -0.04 0.97 0.93 2jz4A4 VAL 83 HG23 0.04 0.05 -0.25 -0.04 0.95 0.74 2jz4A4 PHE 84 H 0.20 0.22 0.06 -0.55 8.34 8.27 2jz4A4 PHE 84 HA 0.01 0.08 0.54 -0.75 4.62 4.50 2jz4A4 PHE 84 HB2 0.01 0.01 0.12 -0.04 3.15 3.24 2jz4A4 PHE 84 HB3 0.01 0.03 0.23 -0.04 3.06 3.29 2jz4A4 PHE 84 HD2 0.01 -0.00 0.03 -0.04 7.28 7.28 2jz4A4 PHE 84 HE2 0.01 0.01 -0.01 -0.04 7.38 7.34 2jz4A4 PHE 84 HZ 0.01 0.01 -0.01 -0.04 7.32 7.28 2jz4A4 GLY 85 H -0.08 0.33 0.31 -0.55 8.43 8.45 2jz4A4 GLY 85 HA2 -0.14 0.02 0.26 -0.51 4.01 3.63 2jz4A4 GLY 85 HA3 -0.03 0.13 0.51 -0.51 4.01 4.11 2jz4A4 GLN 86 H -0.03 0.33 0.23 -0.55 8.47 8.46 2jz4A4 GLN 86 HA 0.02 0.14 0.89 -0.75 4.36 4.65 2jz4A4 GLN 86 HB2 0.04 -0.12 0.23 -0.04 2.15 2.26 2jz4A4 GLN 86 HB3 0.05 0.20 0.08 -0.04 2.02 2.31 2jz4A4 GLN 86 HG2 0.03 0.02 -0.25 -0.04 2.40 2.16 2jz4A4 GLN 86 HG3 0.04 0.02 -0.04 -0.04 2.39 2.36 2jz4A4 GLN 86 HE21 0.09 0.43 0.08 -0.04 6.97 7.53 2jz4A4 GLN 86 HE22 0.12 -0.07 -0.02 -0.04 7.69 7.68 2jz4A4 ASP 87 H 0.01 0.23 0.08 -0.55 8.40 8.17 2jz4A4 ASP 87 HA -0.01 0.08 0.34 -0.75 4.63 4.28 2jz4A4 ASP 87 HB2 -0.00 0.00 0.01 -0.04 2.71 2.68 2jz4A4 ASP 87 HB3 -0.01 0.02 0.12 -0.04 2.70 2.79 2jz4A4 SER 88 H 0.06 0.14 -0.72 -0.55 8.46 7.39 2jz4A4 SER 88 HA 0.05 0.03 0.61 -0.75 4.49 4.43 2jz4A4 SER 88 HB2 0.03 0.08 -0.16 -0.04 3.95 3.87 2jz4A4 SER 88 HB3 0.16 -0.01 -0.06 -0.04 3.93 3.98 2jz4A4 ASP 89 H 0.08 0.04 0.16 -0.55 8.40 8.14 2jz4A4 ASP 89 HA 0.09 0.18 0.61 -0.75 4.63 4.76 2jz4A4 ASP 89 HB2 0.12 -0.04 -0.00 -0.04 2.71 2.75 2jz4A4 ASP 89 HB3 0.22 0.05 -0.08 -0.04 2.70 2.84 2jz4A4 ILE 90 H 0.09 0.48 0.40 -0.55 8.25 8.67 2jz4A4 ILE 90 HA 0.04 0.24 0.97 -0.75 4.18 4.68 2jz4A4 ILE 90 HB -0.06 0.07 0.08 -0.04 1.89 1.93 2jz4A4 ILE 90 HG12 0.04 -0.01 0.05 -0.04 1.49 1.53 2jz4A4 ILE 90 HG13 0.02 -0.04 -0.00 -0.04 1.21 1.15 2jz4A4 ILE 90 HG23 -0.08 0.03 -0.14 -0.04 0.93 0.69 2jz4A4 ILE 90 HD13 -0.01 0.01 -0.08 -0.04 0.88 0.76 2jz4A4 ILE 91 H -0.02 0.36 0.14 -0.55 8.25 8.18 2jz4A4 ILE 91 HA 0.09 0.17 0.80 -0.75 4.18 4.49 2jz4A4 ILE 91 HB -0.03 -0.05 0.10 -0.04 1.89 1.87 2jz4A4 ILE 91 HG12 0.01 0.01 -0.49 -0.04 1.49 0.98 2jz4A4 ILE 91 HG13 -0.02 0.02 -0.29 -0.04 1.21 0.89 2jz4A4 ILE 91 HG23 -0.01 0.03 -0.08 -0.04 0.93 0.82 2jz4A4 ILE 91 HD13 0.08 -0.05 -0.14 -0.04 0.88 0.72 2jz4A4 THR 92 H 0.03 0.33 0.13 -0.55 8.28 8.22 2jz4A4 THR 92 HA -0.01 0.08 0.75 -0.75 4.39 4.46 2jz4A4 THR 92 HB -0.02 0.18 0.05 -0.04 4.32 4.49 2jz4A4 THR 92 HG23 -0.00 0.01 -0.13 -0.04 1.22 1.05 2jz4A4 SER 93 H -0.01 0.28 0.15 -0.55 8.46 8.33 2jz4A4 SER 93 HA -0.02 0.33 0.30 -0.75 4.49 4.35 2jz4A4 SER 93 HB2 -0.05 0.01 -0.53 -0.04 3.95 3.34 2jz4A4 SER 93 HB3 -0.03 0.03 -1.23 -0.04 3.93 2.66 2jz4A4 ILE 94 H -0.08 0.26 0.02 -0.55 8.25 7.90 2jz4A4 ILE 94 HA -0.19 0.25 0.77 -0.75 4.18 4.26 2jz4A4 ILE 94 HB -0.16 0.05 -0.21 -0.04 1.89 1.53 2jz4A4 ILE 94 HG12 -0.37 0.17 0.05 -0.04 1.49 1.29 2jz4A4 ILE 94 HG13 -0.33 -0.00 -0.05 -0.04 1.21 0.78 2jz4A4 ILE 94 HG23 -0.09 0.03 -0.03 -0.04 0.93 0.80 2jz4A4 ILE 94 HD13 -1.23 -0.03 -0.20 -0.04 0.88 -0.63 2jz4A4 THR 95 H -0.32 0.72 0.13 -0.55 8.28 8.26 2jz4A4 THR 95 HA -0.32 0.18 0.70 -0.75 4.39 4.20 2jz4A4 THR 95 HB -0.15 -0.10 0.08 -0.04 4.32 4.11 2jz4A4 THR 95 HG23 -0.15 0.02 -0.15 -0.04 1.22 0.89 2jz4A4 PHE 96 H -0.31 0.14 0.12 -0.55 8.34 7.74 2jz4A4 PHE 96 HA -0.11 0.11 0.68 -0.75 4.62 4.55 2jz4A4 PHE 96 HB2 -0.46 -0.06 0.10 -0.04 3.15 2.69 2jz4A4 PHE 96 HB3 -0.18 0.01 -0.00 -0.04 3.06 2.85 2jz4A4 PHE 96 HD2 -0.56 0.01 0.01 -0.04 7.28 6.70 2jz4A4 PHE 96 HE2 -0.19 0.02 -0.09 -0.04 7.38 7.08 2jz4A4 PHE 96 HZ -0.15 0.01 -0.09 -0.04 7.32 7.05 2jz4A4 ASN 97 H 0.17 0.40 0.35 -0.55 8.53 8.90 2jz4A4 ASN 97 HA 0.07 0.19 0.92 -0.75 4.76 5.18 2jz4A4 ASN 97 HB2 0.06 -0.13 0.18 -0.04 2.88 2.95 2jz4A4 ASN 97 HB3 0.03 0.07 0.02 -0.04 2.79 2.87 2jz4A4 ASN 97 HD21 -0.01 0.29 -0.55 -0.04 7.03 6.72 2jz4A4 ASN 97 HD22 -0.06 -0.03 -0.21 -0.04 7.74 7.40 2jz4A4 THR 98 H 0.09 0.70 0.22 -0.55 8.28 8.74 2jz4A4 THR 98 HA 0.16 0.17 0.80 -0.75 4.39 4.77 2jz4A4 THR 98 HB 0.12 -0.12 0.13 -0.04 4.32 4.40 2jz4A4 THR 98 HG23 0.13 0.02 -0.13 -0.04 1.22 1.20 2jz4A4 PHE 99 H 0.29 0.59 0.34 -0.55 8.34 9.00 2jz4A4 PHE 99 HA 0.05 0.12 0.36 -0.75 4.62 4.39 2jz4A4 PHE 99 HB2 0.06 0.03 0.06 -0.04 3.15 3.26 2jz4A4 PHE 99 HB3 0.10 -0.02 0.17 -0.04 3.06 3.28 2jz4A4 PHE 99 HD2 0.05 -0.05 -0.01 -0.04 7.28 7.24 2jz4A4 PHE 99 HE2 0.03 0.00 -0.02 -0.04 7.38 7.35 2jz4A4 PHE 99 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.28 2jz4A4 LYS 100 H 0.04 -0.03 -0.14 -0.55 8.42 7.73 2jz4A4 LYS 100 HA -0.47 0.11 0.41 -0.75 4.32 3.63 2jz4A4 LYS 100 HB2 -0.03 -0.16 0.08 -0.04 1.87 1.72 2jz4A4 LYS 100 HB3 -0.05 0.07 0.07 -0.04 1.79 1.83 2jz4A4 LYS 100 HG2 0.12 -0.14 0.15 -0.04 1.46 1.55 2jz4A4 LYS 100 HG3 0.06 0.01 0.04 -0.04 1.46 1.53 2jz4A4 LYS 100 HD2 0.24 0.01 0.04 -0.04 1.69 1.94 2jz4A4 LYS 100 HD3 0.32 0.08 0.19 -0.04 1.68 2.22 2jz4A4 LYS 100 HE2 0.07 -0.03 0.03 -0.04 2.99 3.02 2jz4A4 LYS 100 HE3 0.21 0.03 0.05 -0.04 2.99 3.23 2jz4A4 GLY 101 H -0.07 -0.01 -0.24 -0.55 8.43 7.56 2jz4A4 GLY 101 HA2 -0.07 0.10 0.22 -0.51 4.01 3.75 2jz4A4 GLY 101 HA3 -0.08 0.14 0.61 -0.51 4.01 4.17 2jz4A4 LYS 102 H -0.01 -0.09 0.03 -0.55 8.42 7.80 2jz4A4 LYS 102 HA 0.01 0.12 0.51 -0.75 4.32 4.21 2jz4A4 LYS 102 HB2 0.05 -0.09 0.00 -0.04 1.87 1.78 2jz4A4 LYS 102 HB3 0.04 0.10 0.01 -0.04 1.79 1.89 2jz4A4 LYS 102 HG2 -0.00 -0.10 0.01 -0.04 1.46 1.33 2jz4A4 LYS 102 HG3 0.01 0.01 -0.01 -0.04 1.46 1.43 2jz4A4 LYS 102 HD2 -0.00 0.04 -0.01 -0.04 1.69 1.68 2jz4A4 LYS 102 HD3 -0.01 0.03 -0.11 -0.04 1.68 1.54 2jz4A4 LYS 102 HE2 -0.01 0.04 -0.05 -0.04 2.99 2.92 2jz4A4 LYS 102 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.86 2jz4A4 THR 103 H 0.02 0.23 0.23 -0.55 8.28 8.22 2jz4A4 THR 103 HA 0.06 0.17 0.87 -0.75 4.39 4.75 2jz4A4 THR 103 HB -0.03 0.13 0.07 -0.04 4.32 4.46 2jz4A4 THR 103 HG23 -0.00 0.02 -0.12 -0.04 1.22 1.08 2jz4A4 SER 104 H 0.03 0.39 0.22 -0.55 8.46 8.55 2jz4A4 SER 104 HA 0.07 0.11 0.70 -0.75 4.49 4.62 2jz4A4 SER 104 HB2 0.08 0.05 0.16 -0.04 3.95 4.20 2jz4A4 SER 104 HB3 0.13 -0.08 0.11 -0.04 3.93 4.06 2jz4A4 PRO 105 HA -0.18 0.12 0.51 -0.51 4.44 4.38 2jz4A4 PRO 105 HB2 -0.21 0.10 -0.01 -0.04 2.28 2.13 2jz4A4 PRO 105 HB3 -0.13 -0.00 0.10 -0.04 2.02 1.95 2jz4A4 PRO 105 HG2 -0.75 0.02 -0.07 -0.04 2.03 1.19 2jz4A4 PRO 105 HG3 -0.09 0.02 0.04 -0.04 2.03 1.97 2jz4A4 PRO 105 HD2 -0.37 0.03 0.21 -0.04 3.68 3.52 2jz4A4 PRO 105 HD3 -0.07 0.14 0.20 -0.04 3.65 3.87 2jz4A4 PRO 106 HA -0.21 0.23 0.50 -0.51 4.44 4.45 2jz4A4 PRO 106 HB2 -0.09 0.10 0.01 -0.04 2.28 2.26 2jz4A4 PRO 106 HB3 -0.11 -0.00 0.01 -0.04 2.02 1.88 2jz4A4 PRO 106 HG2 -0.08 0.04 0.19 -0.04 2.03 2.14 2jz4A4 PRO 106 HG3 -0.08 0.01 0.09 -0.04 2.03 2.01 2jz4A4 PRO 106 HD2 -0.13 0.06 0.20 -0.04 3.68 3.76 2jz4A4 PRO 106 HD3 -0.13 0.13 0.18 -0.04 3.65 3.80 2jz4A4 TYR 107 H -0.17 0.65 0.31 -0.55 8.29 8.53 2jz4A4 TYR 107 HA -0.03 0.08 0.62 -0.75 4.56 4.48 2jz4A4 TYR 107 HB2 -0.10 -0.04 0.20 -0.04 3.06 3.08 2jz4A4 TYR 107 HB3 -0.02 -0.03 0.07 -0.04 2.98 2.96 2jz4A4 TYR 107 HD2 -0.06 -0.01 -0.05 -0.04 7.15 6.99 2jz4A4 TYR 107 HE2 0.06 -0.05 -0.03 -0.04 6.85 6.78 2jz4A4 GLY 108 H 0.03 0.50 0.11 -0.55 8.43 8.53 2jz4A4 GLY 108 HA2 0.03 -0.13 0.24 -0.51 4.01 3.63 2jz4A4 GLY 108 HA3 0.01 0.39 0.90 -0.51 4.01 4.80 2jz4A4 LEU 109 H -0.00 0.34 0.00 -0.55 8.37 8.16 2jz4A4 LEU 109 HA -0.02 0.04 0.60 -0.75 4.35 4.22 2jz4A4 LEU 109 HB2 -0.01 -0.11 0.02 -0.04 1.64 1.51 2jz4A4 LEU 109 HB3 -0.01 0.08 0.10 -0.04 1.64 1.77 2jz4A4 LEU 109 HG -0.02 0.11 -0.30 -0.04 1.64 1.39 2jz4A4 LEU 109 HD13 -0.01 -0.03 0.02 -0.04 0.93 0.87 2jz4A4 LEU 109 HD23 -0.01 -0.01 0.02 -0.04 0.89 0.85 2jz4A4 GLU 110 H -0.03 0.15 0.12 -0.55 8.60 8.28 2jz4A4 GLU 110 HA -0.05 0.01 0.41 -0.75 4.29 3.91 2jz4A4 GLU 110 HB2 -0.04 -0.02 0.09 -0.04 2.09 2.08 2jz4A4 GLU 110 HB3 -0.04 0.08 -0.07 -0.04 1.99 1.92 2jz4A4 GLU 110 HG2 -0.06 0.00 -0.11 -0.04 2.34 2.13 2jz4A4 GLU 110 HG3 -0.06 0.00 -0.12 -0.04 2.34 2.12 2jz4A4 THR 111 H -0.06 0.18 0.10 -0.55 8.28 7.95 2jz4A4 THR 111 HA -0.04 0.16 0.70 -0.75 4.39 4.45 2jz4A4 THR 111 HB -0.09 0.10 0.02 -0.04 4.32 4.31 2jz4A4 THR 111 HG23 -0.04 -0.05 0.08 -0.04 1.22 1.17 2jz4A4 GLN 112 H -0.05 0.09 0.13 -0.55 8.47 8.10 2jz4A4 GLN 112 HA -0.04 0.10 0.49 -0.75 4.36 4.16 2jz4A4 GLN 112 HB2 -0.03 0.00 0.13 -0.04 2.15 2.21 2jz4A4 GLN 112 HB3 -0.04 -0.06 0.16 -0.04 2.02 2.04 2jz4A4 GLN 112 HG2 -0.03 0.02 -0.18 -0.04 2.40 2.17 2jz4A4 GLN 112 HG3 -0.02 0.02 0.05 -0.04 2.39 2.39 2jz4A4 GLN 112 HE21 -0.01 0.01 0.02 -0.04 6.97 6.94 2jz4A4 GLN 112 HE22 -0.01 -0.01 0.02 -0.04 7.69 7.65 2jz4A4 LYS 113 H -0.12 -0.01 0.02 -0.55 8.42 7.75 2jz4A4 LYS 113 HA -0.15 0.06 0.64 -0.75 4.32 4.12 2jz4A4 LYS 113 HB2 -0.31 -0.02 0.34 -0.04 1.87 1.85 2jz4A4 LYS 113 HB3 -0.83 0.09 0.13 -0.04 1.79 1.14 2jz4A4 LYS 113 HG2 -0.09 -0.00 0.08 -0.04 1.46 1.41 2jz4A4 LYS 113 HG3 -0.10 -0.10 0.15 -0.04 1.46 1.37 2jz4A4 LYS 113 HD2 -0.16 0.07 0.01 -0.04 1.69 1.57 2jz4A4 LYS 113 HD3 -0.01 0.03 0.04 -0.04 1.68 1.70 2jz4A4 LYS 113 HE2 0.12 0.03 0.00 -0.04 2.99 3.10 2jz4A4 LYS 113 HE3 0.03 -0.01 0.04 -0.04 2.99 3.00 2jz4A4 LYS 114 H -0.07 0.28 0.33 -0.55 8.42 8.41 2jz4A4 LYS 114 HA 0.09 0.07 0.57 -0.75 4.32 4.30 2jz4A4 LYS 114 HB2 0.00 0.03 0.09 -0.04 1.87 1.95 2jz4A4 LYS 114 HB3 -0.06 -0.02 0.24 -0.04 1.79 1.91 2jz4A4 LYS 114 HG2 -0.05 0.13 -0.59 -0.04 1.46 0.91 2jz4A4 LYS 114 HG3 0.00 -0.05 -0.21 -0.04 1.46 1.16 2jz4A4 LYS 114 HD2 -0.05 -0.10 -0.08 -0.04 1.69 1.42 2jz4A4 LYS 114 HD3 -0.03 0.01 -0.09 -0.04 1.68 1.53 2jz4A4 LYS 114 HE2 -0.04 0.01 -0.15 -0.04 2.99 2.76 2jz4A4 LYS 114 HE3 -0.04 -0.05 -0.11 -0.04 2.99 2.74 2jz4A4 PHE 115 H 0.18 0.53 0.38 -0.55 8.34 8.88 2jz4A4 PHE 115 HA 0.04 0.09 0.67 -0.75 4.62 4.66 2jz4A4 PHE 115 HB2 0.07 -0.01 0.20 -0.04 3.15 3.37 2jz4A4 PHE 115 HB3 0.11 0.03 -0.19 -0.04 3.06 2.97 2jz4A4 PHE 115 HD2 0.18 0.01 -0.02 -0.04 7.28 7.41 2jz4A4 PHE 115 HE2 0.09 0.04 -0.00 -0.04 7.38 7.46 2jz4A4 PHE 115 HZ 0.03 0.05 0.05 -0.04 7.32 7.41 2jz4A4 VAL 116 H 0.12 0.21 0.24 -0.55 8.24 8.26 2jz4A4 VAL 116 HA -0.22 0.13 0.87 -0.75 4.13 4.15 2jz4A4 VAL 116 HB -0.04 0.02 -0.03 -0.04 2.12 2.03 2jz4A4 VAL 116 HG13 0.03 0.00 -0.01 -0.04 0.97 0.96 2jz4A4 VAL 116 HG23 -0.04 0.01 -0.05 -0.04 0.95 0.83 2jz4A4 LEU 117 H -0.09 0.25 0.12 -0.55 8.37 8.10 2jz4A4 LEU 117 HA 0.09 0.09 0.64 -0.75 4.35 4.42 2jz4A4 LEU 117 HB2 0.34 0.03 0.02 -0.04 1.64 1.99 2jz4A4 LEU 117 HB3 0.25 0.10 -0.04 -0.04 1.64 1.91 2jz4A4 LEU 117 HG 0.15 -0.15 -0.00 -0.04 1.64 1.60 2jz4A4 LEU 117 HD13 0.22 0.03 -0.03 -0.04 0.93 1.10 2jz4A4 LEU 117 HD23 -0.62 0.01 -0.10 -0.04 0.89 0.14 2jz4A4 LYS 118 H -0.06 0.26 0.20 -0.55 8.42 8.27 2jz4A4 LYS 118 HA -0.27 0.34 0.86 -0.75 4.32 4.49 2jz4A4 LYS 118 HB2 -0.12 -0.02 -0.17 -0.04 1.87 1.52 2jz4A4 LYS 118 HB3 -0.11 0.05 0.01 -0.04 1.79 1.69 2jz4A4 LYS 118 HG2 -0.03 0.05 -0.14 -0.04 1.46 1.29 2jz4A4 LYS 118 HG3 -0.04 0.00 -0.57 -0.04 1.46 0.82 2jz4A4 LYS 118 HD2 -0.01 -0.01 -0.20 -0.04 1.69 1.44 2jz4A4 LYS 118 HD3 -0.03 -0.03 -0.11 -0.04 1.68 1.47 2jz4A4 LYS 118 HE2 -0.01 0.02 -0.10 -0.04 2.99 2.86 2jz4A4 LYS 118 HE3 -0.01 0.01 -0.08 -0.04 2.99 2.87 2jz4A4 ASP 119 H -0.49 0.43 0.15 -0.55 8.40 7.94 2jz4A4 ASP 119 HA -0.71 0.08 0.46 -0.75 4.63 3.70 2jz4A4 ASP 119 HB2 -0.10 -0.05 0.07 -0.04 2.71 2.59 2jz4A4 ASP 119 HB3 -0.36 0.15 0.13 -0.04 2.70 2.58 2jz4A4 LYS 120 H -0.18 0.50 0.16 -0.55 8.42 8.35 2jz4A4 LYS 120 HA -0.05 0.07 0.21 -0.75 4.32 3.79 2jz4A4 LYS 120 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 2jz4A4 LYS 120 HB3 -0.04 0.04 0.11 -0.04 1.79 1.86 2jz4A4 LYS 120 HG2 0.00 -0.02 0.03 -0.04 1.46 1.43 2jz4A4 LYS 120 HG3 -0.00 0.04 -0.32 -0.04 1.46 1.14 2jz4A4 LYS 120 HD2 0.02 0.00 0.01 -0.04 1.69 1.68 2jz4A4 LYS 120 HD3 0.02 0.01 -0.03 -0.04 1.68 1.64 2jz4A4 LYS 120 HE2 0.01 0.01 -0.07 -0.04 2.99 2.90 2jz4A4 LYS 120 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 2jz4A4 ASN 121 H -0.04 0.00 -0.52 -0.55 8.53 7.43 2jz4A4 ASN 121 HA -0.00 0.18 0.70 -0.75 4.76 4.89 2jz4A4 ASN 121 HB2 0.03 -0.04 -0.04 -0.04 2.88 2.79 2jz4A4 ASN 121 HB3 0.01 0.02 0.03 -0.04 2.79 2.81 2jz4A4 ASN 121 HD21 0.03 -0.01 -0.04 -0.04 7.03 6.97 2jz4A4 ASN 121 HD22 0.02 0.02 -0.02 -0.04 7.74 7.72 2jz4A4 GLY 122 H -0.04 0.51 -0.17 -0.55 8.43 8.19 2jz4A4 GLY 122 HA2 -0.02 0.05 0.27 -0.51 4.01 3.80 2jz4A4 GLY 122 HA3 -0.02 0.11 0.50 -0.51 4.01 4.09 2jz4A4 GLY 123 H 0.03 -0.02 -0.28 -0.55 8.43 7.61 2jz4A4 GLY 123 HA2 0.02 0.02 0.53 -0.51 4.01 4.07 2jz4A4 GLY 123 HA3 0.07 0.13 0.33 -0.51 4.01 4.03 2jz4A4 LYS 124 H 0.02 0.07 0.23 -0.55 8.42 8.19 2jz4A4 LYS 124 HA 0.14 0.05 0.45 -0.75 4.32 4.20 2jz4A4 LYS 124 HB2 -0.00 -0.01 0.12 -0.04 1.87 1.94 2jz4A4 LYS 124 HB3 0.10 0.03 0.16 -0.04 1.79 2.04 2jz4A4 LYS 124 HG2 0.01 -0.02 0.05 -0.04 1.46 1.45 2jz4A4 LYS 124 HG3 -0.08 0.04 0.13 -0.04 1.46 1.50 2jz4A4 LYS 124 HD2 -0.32 0.01 0.05 -0.04 1.69 1.38 2jz4A4 LYS 124 HD3 -0.41 -0.02 0.03 -0.04 1.68 1.24 2jz4A4 LYS 124 HE2 -0.22 -0.05 -0.00 -0.04 2.99 2.68 2jz4A4 LYS 124 HE3 -0.29 0.02 0.03 -0.04 2.99 2.71 2jz4A4 LEU 125 H 0.23 0.34 0.28 -0.55 8.37 8.67 2jz4A4 LEU 125 HA 0.13 0.09 0.47 -0.75 4.35 4.28 2jz4A4 LEU 125 HB2 0.26 0.00 -0.05 -0.04 1.64 1.82 2jz4A4 LEU 125 HB3 0.18 -0.06 0.07 -0.04 1.64 1.80 2jz4A4 LEU 125 HG 0.03 -0.12 0.09 -0.04 1.64 1.60 2jz4A4 LEU 125 HD13 0.08 0.02 -0.07 -0.04 0.93 0.92 2jz4A4 LEU 125 HD23 0.17 -0.00 -0.17 -0.04 0.89 0.84 2jz4A4 VAL 126 H -0.02 0.08 0.26 -0.55 8.24 8.01 2jz4A4 VAL 126 HA 0.01 0.17 0.88 -0.75 4.13 4.44 2jz4A4 VAL 126 HB -0.05 0.01 0.15 -0.04 2.12 2.19 2jz4A4 VAL 126 HG13 0.00 0.02 -0.09 -0.04 0.97 0.87 2jz4A4 VAL 126 HG23 -0.02 -0.00 0.03 -0.04 0.95 0.92 2jz4A4 GLY 127 H -0.06 0.07 0.22 -0.55 8.43 8.11 2jz4A4 GLY 127 HA2 -0.18 0.06 0.40 -0.51 4.01 3.78 2jz4A4 GLY 127 HA3 -0.30 0.11 0.33 -0.51 4.01 3.64 2jz4A4 PHE 128 H -0.65 0.33 0.21 -0.55 8.34 7.68 2jz4A4 PHE 128 HA -0.09 0.12 0.75 -0.75 4.62 4.65 2jz4A4 PHE 128 HB2 -0.06 0.08 0.10 -0.04 3.15 3.23 2jz4A4 PHE 128 HB3 -0.03 0.03 -0.00 -0.04 3.06 3.02 2jz4A4 PHE 128 HD2 0.05 0.06 -0.29 -0.04 7.28 7.05 2jz4A4 PHE 128 HE2 0.10 -0.01 -0.07 -0.04 7.38 7.36 2jz4A4 PHE 128 HZ 0.18 -0.04 -0.05 -0.04 7.32 7.37 2jz4A4 HIS 129 H -0.04 0.58 0.30 -0.55 8.41 8.71 2jz4A4 HIS 129 HA 0.17 0.22 0.91 -0.75 4.63 5.17 2jz4A4 HIS 129 HB2 0.15 0.09 0.13 -0.04 3.26 3.60 2jz4A4 HIS 129 HB3 0.07 -0.07 -0.07 -0.04 3.20 3.09 2jz4A4 HIS 129 HD2 0.07 0.03 -0.16 -0.04 6.97 6.87 2jz4A4 HIS 129 HE1 -0.50 0.42 -0.01 -0.04 7.75 7.62 2jz4A4 GLY 130 H 0.36 0.55 0.23 -0.55 8.43 9.02 2jz4A4 GLY 130 HA2 0.20 -0.09 0.50 -0.51 4.01 4.11 2jz4A4 GLY 130 HA3 0.11 0.24 0.72 -0.51 4.01 4.57 2jz4A4 ARG 131 H 0.20 0.50 0.44 -0.55 8.46 9.04 2jz4A4 ARG 131 HA 0.42 0.19 0.86 -0.75 4.34 5.05 2jz4A4 ARG 131 HB2 0.10 -0.15 -0.28 -0.04 1.90 1.53 2jz4A4 ARG 131 HB3 0.10 -0.01 0.01 -0.04 1.80 1.86 2jz4A4 ARG 131 HG2 0.31 -0.04 0.18 -0.04 1.67 2.07 2jz4A4 ARG 131 HG3 0.04 -0.03 -0.02 -0.04 1.67 1.63 2jz4A4 ARG 131 HD2 0.01 0.11 0.06 -0.04 3.22 3.36 2jz4A4 ARG 131 HD3 -0.00 0.04 0.07 -0.04 3.22 3.29 2jz4A4 ALA 132 H 0.20 0.24 0.23 -0.55 8.40 8.52 2jz4A4 ALA 132 HA 0.25 0.12 0.84 -0.75 4.34 4.80 2jz4A4 ALA 132 HB3 0.12 0.03 -0.11 -0.04 1.41 1.41 2jz4A4 GLY 133 H 0.20 0.54 0.01 -0.55 8.43 8.64 2jz4A4 GLY 133 HA2 0.09 0.15 0.54 -0.51 4.01 4.28 2jz4A4 GLY 133 HA3 0.17 -0.06 0.39 -0.51 4.01 4.00 2jz4A4 GLU 134 H 0.21 0.12 0.15 -0.55 8.60 8.53 2jz4A4 GLU 134 HA 0.06 0.13 0.43 -0.75 4.29 4.15 2jz4A4 GLU 134 HB2 0.13 -0.02 0.07 -0.04 2.09 2.23 2jz4A4 GLU 134 HB3 0.05 0.04 0.07 -0.04 1.99 2.10 2jz4A4 GLU 134 HG2 0.10 -0.06 0.07 -0.04 2.34 2.41 2jz4A4 GLU 134 HG3 0.07 0.02 0.03 -0.04 2.34 2.42 2jz4A4 ALA 135 H 0.01 0.03 -0.09 -0.55 8.40 7.81 2jz4A4 ALA 135 HA -0.08 0.24 0.48 -0.75 4.34 4.23 2jz4A4 ALA 135 HB3 -0.22 0.03 -0.11 -0.04 1.41 1.07 2jz4A4 LEU 136 H -0.19 0.67 0.21 -0.55 8.37 8.51 2jz4A4 LEU 136 HA -0.05 0.08 0.78 -0.75 4.35 4.41 2jz4A4 LEU 136 HB2 -0.05 0.01 0.01 -0.04 1.64 1.57 2jz4A4 LEU 136 HB3 -0.09 -0.01 0.18 -0.04 1.64 1.68 2jz4A4 LEU 136 HG -0.02 -0.07 -0.36 -0.04 1.64 1.15 2jz4A4 LEU 136 HD13 0.03 0.04 -0.06 -0.04 0.93 0.89 2jz4A4 LEU 136 HD23 -0.06 -0.01 -0.09 -0.04 0.89 0.68 2jz4A4 TYR 137 H 0.15 0.31 0.22 -0.55 8.29 8.43 2jz4A4 TYR 137 HA 0.03 0.12 0.81 -0.75 4.56 4.76 2jz4A4 TYR 137 HB2 0.03 0.16 -0.01 -0.04 3.06 3.20 2jz4A4 TYR 137 HB3 0.02 -0.05 -0.12 -0.04 2.98 2.79 2jz4A4 TYR 137 HD2 0.03 0.10 -0.11 -0.04 7.15 7.13 2jz4A4 TYR 137 HE2 0.02 -0.05 -0.06 -0.04 6.85 6.72 2jz4A4 ALA 138 H 0.14 0.28 0.23 -0.55 8.40 8.50 2jz4A4 ALA 138 HA 0.01 0.05 0.73 -0.75 4.34 4.37 2jz4A4 ALA 138 HB3 0.03 0.02 -0.06 -0.04 1.41 1.36 2jz4A4 LEU 139 H -0.08 0.06 -0.03 -0.55 8.37 7.77 2jz4A4 LEU 139 HA -0.10 0.34 0.66 -0.75 4.35 4.50 2jz4A4 LEU 139 HB2 -0.07 0.07 -0.20 -0.04 1.64 1.39 2jz4A4 LEU 139 HB3 -0.08 -0.04 0.07 -0.04 1.64 1.55 2jz4A4 LEU 139 HG -0.16 0.04 -0.13 -0.04 1.64 1.35 2jz4A4 LEU 139 HD13 -0.35 0.01 -0.03 -0.04 0.93 0.52 2jz4A4 LEU 139 HD23 -0.22 -0.02 -0.06 -0.04 0.89 0.54 2jz4A4 GLY 140 H -0.57 0.49 0.31 -0.55 8.43 8.12 2jz4A4 GLY 140 HA2 -0.10 0.26 0.88 -0.51 4.01 4.54 2jz4A4 GLY 140 HA3 -0.48 -0.02 0.36 -0.51 4.01 3.36 2jz4A4 ALA 141 H -0.07 0.33 0.20 -0.55 8.40 8.31 2jz4A4 ALA 141 HA -0.16 0.09 0.84 -0.75 4.34 4.36 2jz4A4 ALA 141 HB3 -0.17 0.02 0.00 -0.04 1.41 1.22 2jz4A4 TYR 142 H -0.21 0.21 0.15 -0.55 8.29 7.89 2jz4A4 TYR 142 HA -0.11 0.13 0.77 -0.75 4.56 4.60 2jz4A4 TYR 142 HB2 -0.09 -0.00 -0.02 -0.04 3.06 2.92 2jz4A4 TYR 142 HB3 -0.05 0.14 0.03 -0.04 2.98 3.06 2jz4A4 TYR 142 HD2 -0.01 -0.05 -0.01 -0.04 7.15 7.04 2jz4A4 TYR 142 HE2 -0.20 -0.04 -0.14 -0.04 6.85 6.43 2jz4A4 PHE 143 H 0.22 0.38 0.05 -0.55 8.34 8.44 2jz4A4 PHE 143 HA 0.09 0.18 0.65 -0.75 4.62 4.78 2jz4A4 PHE 143 HB2 0.08 -0.07 0.00 -0.04 3.15 3.12 2jz4A4 PHE 143 HB3 0.06 0.10 0.03 -0.04 3.06 3.21 2jz4A4 PHE 143 HD2 0.10 0.10 -0.18 -0.04 7.28 7.25 2jz4A4 PHE 143 HE2 0.09 -0.05 -0.28 -0.04 7.38 7.10 2jz4A4 PHE 143 HZ 0.06 -0.05 -0.31 -0.04 7.32 6.98 2jz4A4 ALA 144 H 0.14 0.30 0.13 -0.55 8.40 8.42 2jz4A4 ALA 144 HA 0.07 0.12 0.64 -0.75 4.34 4.42 2jz4A4 ALA 144 HB3 0.02 0.04 -0.00 -0.04 1.41 1.42 2jz4A4 THR 145 H 0.02 0.34 0.25 -0.55 8.28 8.34 2jz4A4 THR 145 HA 0.01 0.10 0.43 -0.75 4.39 4.18 2jz4A4 THR 145 HB 0.02 0.00 0.01 -0.04 4.32 4.31 2jz4A4 THR 145 HG23 0.01 0.06 0.01 -0.04 1.22 1.26 2jz4A4 THR 146 H -0.00 0.07 0.12 -0.55 8.28 7.92 2jz4A4 THR 146 HA -0.01 0.08 0.54 -0.75 4.39 4.25 2jz4A4 THR 146 HB -0.01 0.11 0.12 -0.04 4.32 4.50 2jz4A4 THR 146 HG23 -0.01 -0.00 0.05 -0.04 1.22 1.22 2jz4A4 THR 147 H -0.01 0.20 0.18 -0.55 8.28 8.11 2jz4A4 THR 147 HA -0.00 0.14 0.71 -0.75 4.39 4.48 2jz4A4 THR 147 HB -0.01 0.05 -0.16 -0.04 4.32 4.15 2jz4A4 THR 147 HG23 -0.01 0.05 -0.06 -0.04 1.22 1.15 2jz4A4 THR 148 H -0.01 0.09 0.13 -0.55 8.28 7.94 2jz4A4 THR 148 HA -0.01 0.09 0.51 -0.75 4.39 4.23 2jz4A4 THR 148 HB -0.01 0.12 0.05 -0.04 4.32 4.45 2jz4A4 THR 148 HG23 -0.00 -0.01 0.02 -0.04 1.22 1.18 2jz4A4 PRO 149 HA -0.01 0.06 0.40 -0.51 4.44 4.38 2jz4A4 PRO 149 HB2 -0.02 0.12 0.09 -0.04 2.28 2.43 2jz4A4 PRO 149 HB3 -0.01 -0.01 0.12 -0.04 2.02 2.08 2jz4A4 PRO 149 HG2 -0.01 0.07 -0.03 -0.04 2.03 2.01 2jz4A4 PRO 149 HG3 -0.01 0.02 0.06 -0.04 2.03 2.05 2jz4A4 PRO 149 HD2 -0.01 0.06 0.19 -0.04 3.68 3.88 2jz4A4 PRO 149 HD3 -0.01 0.14 0.21 -0.04 3.65 3.95 2jz4A4 VAL 150 H -0.02 0.06 0.14 -0.55 8.24 7.87 2jz4A4 VAL 150 HA -0.02 0.06 0.57 -0.75 4.13 3.99 2jz4A4 VAL 150 HB -0.03 0.01 0.02 -0.04 2.12 2.09 2jz4A4 VAL 150 HG13 -0.02 0.05 0.03 -0.04 0.97 0.99 2jz4A4 VAL 150 HG23 -0.01 -0.01 0.05 -0.04 0.95 0.93 2jz4A4 THR 151 H -0.02 0.05 0.15 -0.55 8.28 7.91 2jz4A4 THR 151 HA -0.03 0.10 0.45 -0.75 4.39 4.15 2jz4A4 THR 151 HB -0.03 0.10 0.04 -0.04 4.32 4.40 2jz4A4 THR 151 HG23 -0.02 -0.01 0.02 -0.04 1.22 1.17 2jz4A4 PRO 152 HA -0.10 0.11 0.40 -0.51 4.44 4.34 2jz4A4 PRO 152 HB2 -0.15 -0.10 0.11 -0.04 2.28 2.10 2jz4A4 PRO 152 HB3 -0.12 0.07 0.08 -0.04 2.02 2.01 2jz4A4 PRO 152 HG2 -0.04 0.11 -0.05 -0.04 2.03 2.01 2jz4A4 PRO 152 HG3 -0.05 0.01 -0.00 -0.04 2.03 1.95 2jz4A4 PRO 152 HD2 -0.03 0.04 0.17 -0.04 3.68 3.82 2jz4A4 PRO 152 HD3 -0.04 0.16 0.17 -0.04 3.65 3.89 2jz4A4 ALA 153 H -0.14 -0.02 0.04 -0.55 8.40 7.73 2jz4A4 ALA 153 HA -0.02 0.09 0.42 -0.75 4.34 4.08 2jz4A4 ALA 153 HB3 -0.05 0.10 -0.06 -0.04 1.41 1.35 2jz4A4 LYS 154 H 0.01 0.21 0.18 -0.55 8.42 8.27 2jz4A4 LYS 154 HA -0.03 0.07 0.41 -0.75 4.32 4.02 2jz4A4 LYS 154 HB2 -0.04 0.01 0.11 -0.04 1.87 1.91 2jz4A4 LYS 154 HB3 -0.06 -0.04 0.09 -0.04 1.79 1.74 2jz4A4 LYS 154 HG2 -0.09 -0.04 -0.11 -0.04 1.46 1.18 2jz4A4 LYS 154 HG3 -0.09 0.11 -0.20 -0.04 1.46 1.24 2jz4A4 LYS 154 HD2 -0.06 0.01 -0.02 -0.04 1.69 1.58 2jz4A4 LYS 154 HD3 -0.05 0.03 -0.01 -0.04 1.68 1.61 2jz4A4 LYS 154 HE2 -0.06 -0.03 -0.03 -0.04 2.99 2.83 2jz4A4 LYS 154 HE3 -0.04 -0.01 -0.02 -0.04 2.99 2.89 2jz4A4 LYS 155 H -0.13 0.19 0.14 -0.55 8.42 8.07 2jz4A4 LYS 155 HA -0.78 0.04 0.63 -0.75 4.32 3.45 2jz4A4 LYS 155 HB2 -0.28 -0.01 0.06 -0.04 1.87 1.60 2jz4A4 LYS 155 HB3 -0.30 0.00 0.15 -0.04 1.79 1.60 2jz4A4 LYS 155 HG2 -1.19 0.28 -0.19 -0.04 1.46 0.31 2jz4A4 LYS 155 HG3 -1.15 -0.10 -0.07 -0.04 1.46 0.09 2jz4A4 LYS 155 HD2 -0.39 -0.06 -0.10 -0.04 1.69 1.10 2jz4A4 LYS 155 HD3 -0.25 -0.06 -0.02 -0.04 1.68 1.32 2jz4A4 LYS 155 HE2 -0.22 -0.01 -0.03 -0.04 2.99 2.69 2jz4A4 LYS 155 HE3 -0.27 0.09 -0.10 -0.04 2.99 2.67 2jz4A4 LEU 156 H -0.16 0.16 -0.01 -0.55 8.37 7.82 2jz4A4 LEU 156 HA -0.09 0.08 0.53 -0.75 4.35 4.12 2jz4A4 LEU 156 HB2 0.21 0.07 0.10 -0.04 1.64 1.98 2jz4A4 LEU 156 HB3 0.03 -0.13 0.20 -0.04 1.64 1.69 2jz4A4 LEU 156 HG -0.01 0.06 0.00 -0.04 1.64 1.65 2jz4A4 LEU 156 HD13 -0.00 0.02 -0.02 -0.04 0.93 0.88 2jz4A4 LEU 156 HD23 -0.08 -0.02 -0.08 -0.04 0.89 0.68 2jz4A4 SER 157 H 0.00 0.07 0.13 -0.55 8.46 8.12 2jz4A4 SER 157 HA -0.03 0.12 0.55 -0.75 4.49 4.38 2jz4A4 SER 157 HB2 0.01 -0.01 0.08 -0.04 3.95 3.98 2jz4A4 SER 157 HB3 -0.01 0.03 0.08 -0.04 3.93 3.98 2jz4A4 ALA 158 H 0.00 0.28 0.17 -0.55 8.40 8.31 2jz4A4 ALA 158 HA -0.01 0.11 0.53 -0.75 4.34 4.21 2jz4A4 ALA 158 HB3 0.07 0.01 -0.21 -0.04 1.41 1.24 2jz4A4 ILE 159 H -0.11 0.30 0.21 -0.55 8.25 8.11 2jz4A4 ILE 159 HA -0.09 0.15 0.70 -0.75 4.18 4.20 2jz4A4 ILE 159 HB -0.08 0.00 -0.12 -0.04 1.89 1.65 2jz4A4 ILE 159 HG12 -0.24 0.03 0.06 -0.04 1.49 1.30 2jz4A4 ILE 159 HG13 -0.11 0.01 0.10 -0.04 1.21 1.17 2jz4A4 ILE 159 HG23 -0.25 0.01 -0.07 -0.04 0.93 0.58 2jz4A4 ILE 159 HD13 -0.06 0.00 -0.01 -0.04 0.88 0.77 2jz4A4 GLY 160 H -0.16 0.23 0.04 -0.55 8.43 7.99 2jz4A4 GLY 160 HA2 -0.25 0.02 0.28 -0.51 4.01 3.55 2jz4A4 GLY 160 HA3 -0.09 0.22 0.69 -0.51 4.01 4.32 2jz4A4 GLY 161 H 0.02 0.20 -0.18 -0.55 8.43 7.92 2jz4A4 GLY 161 HA2 -0.06 0.14 0.82 -0.51 4.01 4.40 2jz4A4 GLY 161 HA3 -0.07 0.04 0.28 -0.51 4.01 3.75 2jz4A4 ASP 162 H -0.04 0.12 0.13 -0.55 8.40 8.06 2jz4A4 ASP 162 HA 0.01 0.22 0.63 -0.75 4.63 4.74 2jz4A4 ASP 162 HB2 -0.00 0.04 0.12 -0.04 2.71 2.83 2jz4A4 ASP 162 HB3 -0.02 0.01 -0.03 -0.04 2.70 2.63 2jz4A4 GLU 163 H -0.03 -0.03 -0.12 -0.55 8.60 7.87 2jz4A4 GLU 163 HA 0.02 0.14 0.64 -0.75 4.29 4.34 2jz4A4 GLU 163 HB2 -0.08 -0.08 0.05 -0.04 2.09 1.95 2jz4A4 GLU 163 HB3 -0.12 0.02 0.06 -0.04 1.99 1.91 2jz4A4 GLU 163 HG2 -0.02 0.01 0.00 -0.04 2.34 2.30 2jz4A4 GLU 163 HG3 -0.04 0.00 -0.01 -0.04 2.34 2.25 2jz4A4 GLY 164 H 0.06 0.17 0.17 -0.55 8.43 8.27 2jz4A4 GLY 164 HA2 0.08 -0.01 0.29 -0.51 4.01 3.85 2jz4A4 GLY 164 HA3 0.12 0.14 0.51 -0.51 4.01 4.27 2jz4A4 THR 165 H 0.06 0.47 0.32 -0.55 8.28 8.58 2jz4A4 THR 165 HA 0.08 0.12 0.78 -0.75 4.39 4.61 2jz4A4 THR 165 HB 0.10 0.07 0.18 -0.04 4.32 4.63 2jz4A4 THR 165 HG23 0.10 0.04 0.11 -0.04 1.22 1.43 2jz4A4 ALA 166 H 0.10 0.10 0.21 -0.55 8.40 8.26 2jz4A4 ALA 166 HA 0.19 0.18 0.62 -0.75 4.34 4.58 2jz4A4 ALA 166 HB3 0.08 -0.00 0.14 -0.04 1.41 1.59 2jz4A4 TRP 167 H 0.20 0.14 -0.02 -0.55 7.97 7.75 2jz4A4 TRP 167 HA 0.04 0.20 0.55 -0.75 4.62 4.65 2jz4A4 TRP 167 HB2 -0.19 0.02 0.10 -0.04 3.23 3.12 2jz4A4 TRP 167 HB3 -0.84 0.12 -0.14 -0.04 3.23 2.32 2jz4A4 TRP 167 HD1 -0.09 -0.02 -0.28 -0.04 7.22 6.78 2jz4A4 TRP 167 HE1 0.02 0.14 -0.32 -0.04 10.20 10.00 2jz4A4 TRP 167 HE3 0.20 0.03 -0.03 -0.04 7.59 7.75 2jz4A4 TRP 167 HZ2 0.14 0.07 -0.12 -0.04 7.44 7.49 2jz4A4 TRP 167 HZ3 0.45 -0.02 -0.14 -0.04 7.13 7.38 2jz4A4 TRP 167 HH2 0.38 -0.02 -0.13 -0.04 7.19 7.39 2jz4A4 ASP 168 H 0.09 0.13 -0.04 -0.55 8.40 8.03 2jz4A4 ASP 168 HA -0.00 -0.06 0.46 -0.75 4.63 4.27 2jz4A4 ASP 168 HB2 0.02 0.06 -0.02 -0.04 2.71 2.73 2jz4A4 ASP 168 HB3 0.01 -0.00 0.10 -0.04 2.70 2.77 2jz4A4 ASP 169 H -0.09 0.13 0.28 -0.55 8.40 8.17 2jz4A4 ASP 169 HA 0.01 0.10 0.43 -0.75 4.63 4.42 2jz4A4 ASP 169 HB2 -0.14 0.04 0.13 -0.04 2.71 2.70 2jz4A4 ASP 169 HB3 -0.01 0.02 -0.21 -0.04 2.70 2.46 2jz4A4 GLY 170 H -0.98 0.04 -0.01 -0.55 8.43 6.93 2jz4A4 GLY 170 HA2 -0.70 0.09 0.26 -0.51 4.01 3.15 2jz4A4 GLY 170 HA3 -0.39 0.10 0.59 -0.51 4.01 3.80 2jz4A4 ALA 171 H -0.54 0.50 0.32 -0.55 8.40 8.13 2jz4A4 ALA 171 HA -0.27 0.11 0.27 -0.75 4.34 3.69 2jz4A4 ALA 171 HB3 -0.15 0.04 -0.08 -0.04 1.41 1.18 2jz4A4 TYR 172 H -0.07 0.23 0.14 -0.55 8.29 8.05 2jz4A4 TYR 172 HA -0.08 0.15 0.72 -0.75 4.56 4.60 2jz4A4 TYR 172 HB2 -0.10 0.26 0.18 -0.04 3.06 3.35 2jz4A4 TYR 172 HB3 -0.04 -0.07 0.24 -0.04 2.98 3.08 2jz4A4 TYR 172 HD2 -0.13 0.06 -0.03 -0.04 7.15 7.01 2jz4A4 TYR 172 HE2 -0.11 -0.05 -0.08 -0.04 6.85 6.57 2jz4A4 ASP 173 H 0.13 0.25 0.24 -0.55 8.40 8.47 2jz4A4 ASP 173 HA 0.01 0.08 0.44 -0.75 4.63 4.41 2jz4A4 ASP 173 HB2 0.04 0.04 0.17 -0.04 2.71 2.91 2jz4A4 ASP 173 HB3 -0.09 -0.02 0.01 -0.04 2.70 2.55 2jz4A4 GLY 174 H -0.08 0.12 -0.09 -0.55 8.43 7.84 2jz4A4 GLY 174 HA2 -0.07 0.15 0.36 -0.51 4.01 3.94 2jz4A4 GLY 174 HA3 -1.13 0.03 0.34 -0.51 4.01 2.74 2jz4A4 VAL 175 H -0.08 0.35 0.24 -0.55 8.24 8.20 2jz4A4 VAL 175 HA 0.12 0.12 0.80 -0.75 4.13 4.42 2jz4A4 VAL 175 HB 0.01 -0.04 -0.00 -0.04 2.12 2.05 2jz4A4 VAL 175 HG13 -0.12 -0.01 -0.18 -0.04 0.97 0.62 2jz4A4 VAL 175 HG23 0.07 0.02 -0.05 -0.04 0.95 0.94 2jz4A4 LYS 176 H 0.17 0.58 0.31 -0.55 8.42 8.92 2jz4A4 LYS 176 HA 0.09 0.21 0.96 -0.75 4.32 4.82 2jz4A4 LYS 176 HB2 0.05 -0.09 -0.32 -0.04 1.87 1.46 2jz4A4 LYS 176 HB3 0.07 -0.07 -0.26 -0.04 1.79 1.49 2jz4A4 LYS 176 HG2 0.05 0.01 0.02 -0.04 1.46 1.50 2jz4A4 LYS 176 HG3 0.02 -0.00 -0.13 -0.04 1.46 1.31 2jz4A4 LYS 176 HD2 0.05 -0.02 -0.16 -0.04 1.69 1.52 2jz4A4 LYS 176 HD3 0.05 -0.00 -0.35 -0.04 1.68 1.34 2jz4A4 LYS 176 HE2 0.01 0.01 -0.08 -0.04 2.99 2.90 2jz4A4 LYS 176 HE3 0.02 -0.01 -0.08 -0.04 2.99 2.88 2jz4A4 LYS 177 H 0.19 0.22 0.30 -0.55 8.42 8.57 2jz4A4 LYS 177 HA 0.04 0.15 0.83 -0.75 4.32 4.59 2jz4A4 LYS 177 HB2 0.06 0.05 -0.16 -0.04 1.87 1.78 2jz4A4 LYS 177 HB3 0.26 -0.07 -0.01 -0.04 1.79 1.93 2jz4A4 LYS 177 HG2 -0.31 0.06 -0.26 -0.04 1.46 0.91 2jz4A4 LYS 177 HG3 -0.10 0.12 -0.39 -0.04 1.46 1.05 2jz4A4 LYS 177 HD2 -0.20 -0.03 -0.25 -0.04 1.69 1.18 2jz4A4 LYS 177 HD3 -0.07 -0.02 -0.09 -0.04 1.68 1.46 2jz4A4 LYS 177 HE2 0.13 -0.02 -0.11 -0.04 2.99 2.95 2jz4A4 LYS 177 HE3 -0.03 0.01 -0.13 -0.04 2.99 2.80 2jz4A4 VAL 178 H 0.02 0.58 0.27 -0.55 8.24 8.56 2jz4A4 VAL 178 HA 0.28 0.11 0.83 -0.75 4.13 4.60 2jz4A4 VAL 178 HB -0.19 0.04 0.12 -0.04 2.12 2.05 2jz4A4 VAL 178 HG13 -0.12 0.00 -0.07 -0.04 0.97 0.75 2jz4A4 VAL 178 HG23 -0.21 0.01 -0.05 -0.04 0.95 0.66 2jz4A4 TYR 179 H 0.46 0.45 0.23 -0.55 8.29 8.88 2jz4A4 TYR 179 HA 0.25 0.27 0.78 -0.75 4.56 5.11 2jz4A4 TYR 179 HB2 0.23 -0.02 -0.22 -0.04 3.06 3.02 2jz4A4 TYR 179 HB3 0.31 -0.01 -0.18 -0.04 2.98 3.06 2jz4A4 TYR 179 HD2 0.10 0.00 -0.43 -0.04 7.15 6.78 2jz4A4 TYR 179 HE2 0.02 -0.01 -0.16 -0.04 6.85 6.65 2jz4A4 VAL 180 H 0.29 0.74 0.26 -0.55 8.24 8.97 2jz4A4 VAL 180 HA 0.20 0.14 0.87 -0.75 4.13 4.59 2jz4A4 VAL 180 HB 0.22 -0.05 0.12 -0.04 2.12 2.37 2jz4A4 VAL 180 HG13 0.06 0.01 -0.05 -0.04 0.97 0.95 2jz4A4 VAL 180 HG23 -0.10 0.03 -0.06 -0.04 0.95 0.78 2jz4A4 GLY 181 H -0.06 0.59 0.09 -0.55 8.43 8.51 2jz4A4 GLY 181 HA2 -1.25 0.20 0.87 -0.51 4.01 3.31 2jz4A4 GLY 181 HA3 -0.87 -0.08 0.20 -0.51 4.01 2.75 2jz4A4 GLN 182 H -0.25 0.18 -0.01 -0.55 8.47 7.85 2jz4A4 GLN 182 HA -0.08 0.03 0.54 -0.75 4.36 4.09 2jz4A4 GLN 182 HB2 -0.07 0.00 -0.05 -0.04 2.15 1.99 2jz4A4 GLN 182 HB3 -0.04 0.10 0.06 -0.04 2.02 2.10 2jz4A4 GLN 182 HG2 -0.00 0.03 -0.07 -0.04 2.40 2.32 2jz4A4 GLN 182 HG3 -0.00 0.02 -0.09 -0.04 2.39 2.27 2jz4A4 GLN 182 HE21 0.02 0.05 -0.15 -0.04 6.97 6.85 2jz4A4 GLN 182 HE22 0.05 -0.07 -0.18 -0.04 7.69 7.45 2jz4A4 GLY 183 H -0.05 0.38 0.28 -0.55 8.43 8.50 2jz4A4 GLY 183 HA2 -0.04 0.09 0.72 -0.51 4.01 4.27 2jz4A4 GLY 183 HA3 -0.04 0.03 0.37 -0.51 4.01 3.86 2jz4A4 GLN 184 H -0.01 0.13 0.17 -0.55 8.47 8.21 2jz4A4 GLN 184 HA -0.01 0.14 0.60 -0.75 4.36 4.34 2jz4A4 GLN 184 HB2 0.00 0.06 0.03 -0.04 2.15 2.20 2jz4A4 GLN 184 HB3 -0.00 0.03 0.12 -0.04 2.02 2.12 2jz4A4 GLN 184 HG2 -0.00 -0.01 0.13 -0.04 2.40 2.48 2jz4A4 GLN 184 HG3 -0.00 -0.07 0.18 -0.04 2.39 2.46 2jz4A4 GLN 184 HE21 0.01 -0.02 0.02 -0.04 6.97 6.94 2jz4A4 GLN 184 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 2jz4A4 ASP 185 H -0.00 0.05 0.06 -0.55 8.40 7.96 2jz4A4 ASP 185 HA 0.01 0.14 0.44 -0.75 4.63 4.47 2jz4A4 ASP 185 HB2 0.02 0.03 -0.03 -0.04 2.71 2.68 2jz4A4 ASP 185 HB3 0.03 0.03 0.09 -0.04 2.70 2.80 2jz4A4 GLY 186 H -0.01 0.13 -0.38 -0.55 8.43 7.62 2jz4A4 GLY 186 HA2 -0.00 0.07 0.23 -0.51 4.01 3.79 2jz4A4 GLY 186 HA3 0.00 0.18 0.63 -0.51 4.01 4.32 2jz4A4 ILE 187 H -0.03 0.43 0.28 -0.55 8.25 8.38 2jz4A4 ILE 187 HA -0.06 -0.02 0.76 -0.75 4.18 4.10 2jz4A4 ILE 187 HB -0.07 0.06 0.13 -0.04 1.89 1.97 2jz4A4 ILE 187 HG12 -0.04 0.04 -0.03 -0.04 1.49 1.42 2jz4A4 ILE 187 HG13 -0.08 -0.01 -0.16 -0.04 1.21 0.93 2jz4A4 ILE 187 HG23 -0.06 -0.02 -0.11 -0.04 0.93 0.69 2jz4A4 ILE 187 HD13 -0.02 -0.01 -0.16 -0.04 0.88 0.66 2jz4A4 SER 188 H -0.09 0.43 0.30 -0.55 8.46 8.56 2jz4A4 SER 188 HA -0.08 0.12 0.84 -0.75 4.49 4.62 2jz4A4 SER 188 HB2 -0.07 0.11 0.01 -0.04 3.95 3.96 2jz4A4 SER 188 HB3 -0.05 0.05 0.21 -0.04 3.93 4.11 2jz4A4 ALA 189 H -0.10 0.57 0.29 -0.55 8.40 8.62 2jz4A4 ALA 189 HA -0.04 0.12 0.56 -0.75 4.34 4.22 2jz4A4 ALA 189 HB3 0.09 -0.02 -0.28 -0.04 1.41 1.16 2jz4A4 VAL 190 H 0.13 0.34 0.11 -0.55 8.24 8.27 2jz4A4 VAL 190 HA 0.37 0.16 0.51 -0.75 4.13 4.42 2jz4A4 VAL 190 HB 0.23 0.04 0.19 -0.04 2.12 2.54 2jz4A4 VAL 190 HG13 0.12 -0.00 -0.27 -0.04 0.97 0.78 2jz4A4 VAL 190 HG23 0.63 0.02 -0.03 -0.04 0.95 1.53 2jz4A4 LYS 191 H 0.51 0.76 0.36 -0.55 8.42 9.50 2jz4A4 LYS 191 HA 0.39 0.07 0.33 -0.75 4.32 4.36 2jz4A4 LYS 191 HB2 -0.04 0.02 0.04 -0.04 1.87 1.85 2jz4A4 LYS 191 HB3 0.09 0.01 -0.05 -0.04 1.79 1.80 2jz4A4 LYS 191 HG2 0.17 -0.03 -0.24 -0.04 1.46 1.32 2jz4A4 LYS 191 HG3 -0.26 0.03 -0.21 -0.04 1.46 0.99 2jz4A4 LYS 191 HD2 -0.35 0.08 -0.06 -0.04 1.69 1.32 2jz4A4 LYS 191 HD3 -0.39 -0.05 -0.15 -0.04 1.68 1.05 2jz4A4 LYS 191 HE2 -1.62 -0.02 -0.18 -0.04 2.99 1.13 2jz4A4 LYS 191 HE3 -0.88 0.01 -0.15 -0.04 2.99 1.93 2jz4A4 PHE 192 H -0.01 0.26 0.23 -0.55 8.34 8.27 2jz4A4 PHE 192 HA 0.32 0.16 0.48 -0.75 4.62 4.83 2jz4A4 PHE 192 HB2 0.16 0.06 0.28 -0.04 3.15 3.61 2jz4A4 PHE 192 HB3 0.27 0.05 0.15 -0.04 3.06 3.49 2jz4A4 PHE 192 HD2 0.25 0.03 -0.26 -0.04 7.28 7.26 2jz4A4 PHE 192 HE2 -0.09 0.04 -0.08 -0.04 7.38 7.21 2jz4A4 PHE 192 HZ -0.00 0.03 -0.04 -0.04 7.32 7.26 2jz4A4 GLU 193 H 0.38 0.48 0.43 -0.55 8.60 9.35 2jz4A4 GLU 193 HA -0.21 0.20 0.99 -0.75 4.29 4.52 2jz4A4 GLU 193 HB2 0.14 -0.12 0.16 -0.04 2.09 2.23 2jz4A4 GLU 193 HB3 -0.03 0.10 0.12 -0.04 1.99 2.14 2jz4A4 GLU 193 HG2 -0.16 0.03 0.10 -0.04 2.34 2.27 2jz4A4 GLU 193 HG3 0.05 -0.04 -0.21 -0.04 2.34 2.10 2jz4A4 TYR 194 H -0.41 0.81 0.38 -0.55 8.29 8.52 2jz4A4 TYR 194 HA -0.03 -0.01 0.49 -0.75 4.56 4.26 2jz4A4 TYR 194 HB2 -0.10 0.05 0.11 -0.04 3.06 3.09 2jz4A4 TYR 194 HB3 0.01 0.09 -0.00 -0.04 2.98 3.04 2jz4A4 TYR 194 HD2 -0.36 -0.00 -0.37 -0.04 7.15 6.38 2jz4A4 TYR 194 HE2 -0.52 -0.02 -0.16 -0.04 6.85 6.11 2jz4A4 ASN 195 H 0.05 0.13 0.09 -0.55 8.53 8.26 2jz4A4 ASN 195 HA -0.03 0.16 0.97 -0.75 4.76 5.10 2jz4A4 ASN 195 HB2 -0.05 -0.08 0.02 -0.04 2.88 2.73 2jz4A4 ASN 195 HB3 -0.00 0.15 0.04 -0.04 2.79 2.93 2jz4A4 ASN 195 HD21 -0.04 -0.01 -0.73 -0.04 7.03 6.21 2jz4A4 ASN 195 HD22 -0.02 -0.00 -0.12 -0.04 7.74 7.55 2jz4A4 LYS 196 H 0.01 0.74 -0.01 -0.55 8.42 8.61 2jz4A4 LYS 196 HA 0.07 0.06 0.67 -0.75 4.32 4.36 2jz4A4 LYS 196 HB2 0.13 0.06 -0.14 -0.04 1.87 1.87 2jz4A4 LYS 196 HB3 0.04 -0.03 0.03 -0.04 1.79 1.78 2jz4A4 LYS 196 HG2 0.04 -0.04 -0.05 -0.04 1.46 1.37 2jz4A4 LYS 196 HG3 0.07 0.02 0.03 -0.04 1.46 1.53 2jz4A4 LYS 196 HD2 0.06 0.02 -0.01 -0.04 1.69 1.71 2jz4A4 LYS 196 HD3 0.13 0.03 -0.01 -0.04 1.68 1.78 2jz4A4 LYS 196 HE2 0.06 -0.02 -0.07 -0.04 2.99 2.91 2jz4A4 LYS 196 HE3 0.03 -0.02 -0.03 -0.04 2.99 2.93 2jz4A4 GLY 197 H 0.03 0.15 0.03 -0.55 8.43 8.10 2jz4A4 GLY 197 HA2 0.03 0.08 0.36 -0.51 4.01 3.97 2jz4A4 GLY 197 HA3 0.02 0.04 0.50 -0.51 4.01 4.06 2jz4A4 ALA 198 H 0.02 0.14 0.25 -0.55 8.40 8.27 2jz4A4 ALA 198 HA 0.02 0.12 0.53 -0.75 4.34 4.26 2jz4A4 ALA 198 HB3 0.01 0.00 0.11 -0.04 1.41 1.50 2jz4A4 GLU 199 H 0.01 0.46 -0.24 -0.55 8.60 8.29 2jz4A4 GLU 199 HA -0.01 0.15 0.78 -0.75 4.29 4.44 2jz4A4 GLU 199 HB2 -0.00 0.12 0.10 -0.04 2.09 2.26 2jz4A4 GLU 199 HB3 -0.03 0.03 -0.02 -0.04 1.99 1.93 2jz4A4 GLU 199 HG2 -0.00 -0.06 -0.15 -0.04 2.34 2.08 2jz4A4 GLU 199 HG3 -0.00 0.01 0.01 -0.04 2.34 2.32 2jz4A4 ASN 200 H -0.04 0.22 0.16 -0.55 8.53 8.32 2jz4A4 ASN 200 HA -0.07 0.13 0.87 -0.75 4.76 4.93 2jz4A4 ASN 200 HB2 -0.05 -0.02 0.12 -0.04 2.88 2.90 2jz4A4 ASN 200 HB3 -0.08 0.03 -0.05 -0.04 2.79 2.65 2jz4A4 ASN 200 HD21 -0.02 -0.01 -0.16 -0.04 7.03 6.80 2jz4A4 ASN 200 HD22 -0.01 0.02 -0.13 -0.04 7.74 7.58 2jz4A4 ILE 201 H -0.25 0.78 0.38 -0.55 8.25 8.60 2jz4A4 ILE 201 HA -0.26 0.14 0.86 -0.75 4.18 4.16 2jz4A4 ILE 201 HB -0.96 -0.03 -0.12 -0.04 1.89 0.74 2jz4A4 ILE 201 HG12 -0.10 -0.08 -0.41 -0.04 1.49 0.86 2jz4A4 ILE 201 HG13 0.01 0.03 -0.24 -0.04 1.21 0.96 2jz4A4 ILE 201 HG23 -0.33 0.02 -0.10 -0.04 0.93 0.48 2jz4A4 ILE 201 HD13 -0.06 0.05 -0.25 -0.04 0.88 0.57 2jz4A4 VAL 202 H -0.32 0.24 0.19 -0.55 8.24 7.80 2jz4A4 VAL 202 HA -0.39 0.11 1.02 -0.75 4.13 4.11 2jz4A4 VAL 202 HB -0.21 0.00 0.10 -0.04 2.12 1.98 2jz4A4 VAL 202 HG13 -0.26 0.05 0.01 -0.04 0.97 0.72 2jz4A4 VAL 202 HG23 -0.17 0.00 -0.14 -0.04 0.95 0.60 2jz4A4 GLY 203 H -0.31 0.47 0.33 -0.55 8.43 8.38 2jz4A4 GLY 203 HA2 -0.10 0.10 0.57 -0.51 4.01 4.07 2jz4A4 GLY 203 HA3 -0.18 -0.01 0.33 -0.51 4.01 3.64 2jz4A4 GLY 204 H -0.03 0.17 0.12 -0.55 8.43 8.15 2jz4A4 GLY 204 HA2 -0.09 0.09 0.67 -0.51 4.01 4.16 2jz4A4 GLY 204 HA3 -0.06 0.06 0.32 -0.51 4.01 3.82 2jz4A4 GLU 205 H -0.09 0.17 0.12 -0.55 8.60 8.25 2jz4A4 GLU 205 HA 0.04 0.05 0.37 -0.75 4.29 3.99 2jz4A4 GLU 205 HB2 -0.10 0.02 0.09 -0.04 2.09 2.06 2jz4A4 GLU 205 HB3 -0.03 0.04 0.15 -0.04 1.99 2.12 2jz4A4 GLU 205 HG2 0.11 -0.18 -0.18 -0.04 2.34 2.06 2jz4A4 GLU 205 HG3 0.24 -0.03 -0.14 -0.04 2.34 2.38 2jz4A4 HIS 206 H 0.07 0.24 0.24 -0.55 8.41 8.41 2jz4A4 HIS 206 HA -0.07 0.17 0.63 -0.75 4.63 4.60 2jz4A4 HIS 206 HB2 -0.07 0.05 0.16 -0.04 3.26 3.36 2jz4A4 HIS 206 HB3 -0.60 -0.04 0.14 -0.04 3.20 2.65 2jz4A4 HIS 206 HD2 -0.14 -0.06 0.06 -0.04 6.97 6.78 2jz4A4 HIS 206 HE1 0.18 0.01 0.06 -0.04 7.75 7.95 2jz4A4 GLY 207 H 0.02 0.20 -0.49 -0.55 8.43 7.61 2jz4A4 GLY 207 HA2 -0.05 0.04 0.64 -0.51 4.01 4.14 2jz4A4 GLY 207 HA3 -0.04 0.05 0.45 -0.51 4.01 3.96 2jz4A4 LYS 208 H -0.02 0.48 0.08 -0.55 8.42 8.40 2jz4A4 LYS 208 HA 0.02 0.16 0.81 -0.75 4.32 4.56 2jz4A4 LYS 208 HB2 -0.01 -0.09 0.18 -0.04 1.87 1.91 2jz4A4 LYS 208 HB3 -0.01 0.04 0.22 -0.04 1.79 2.00 2jz4A4 LYS 208 HG2 0.01 0.16 -0.05 -0.04 1.46 1.53 2jz4A4 LYS 208 HG3 0.01 -0.01 0.08 -0.04 1.46 1.50 2jz4A4 LYS 208 HD2 -0.00 -0.03 0.05 -0.04 1.69 1.67 2jz4A4 LYS 208 HD3 -0.00 -0.04 0.03 -0.04 1.68 1.63 2jz4A4 LYS 208 HE2 0.01 -0.04 0.02 -0.04 2.99 2.93 2jz4A4 LYS 208 HE3 0.01 0.03 0.02 -0.04 2.99 3.01 2jz4A4 PRO 209 HA 0.11 0.06 0.40 -0.51 4.44 4.49 2jz4A4 PRO 209 HB2 0.16 0.06 -0.06 -0.04 2.28 2.40 2jz4A4 PRO 209 HB3 0.30 -0.01 0.02 -0.04 2.02 2.29 2jz4A4 PRO 209 HG2 0.06 0.00 0.01 -0.04 2.03 2.06 2jz4A4 PRO 209 HG3 0.07 0.04 0.03 -0.04 2.03 2.13 2jz4A4 PRO 209 HD2 0.04 0.06 0.25 -0.04 3.68 3.99 2jz4A4 PRO 209 HD3 0.07 0.29 0.13 -0.04 3.65 4.10 2jz4A4 THR 210 H 0.02 0.25 0.23 -0.55 8.28 8.23 2jz4A4 THR 210 HA 0.02 0.20 0.82 -0.75 4.39 4.68 2jz4A4 THR 210 HB -0.00 -0.10 0.17 -0.04 4.32 4.34 2jz4A4 THR 210 HG23 -0.02 0.04 -0.10 -0.04 1.22 1.10 2jz4A4 LEU 211 H 0.02 0.18 0.14 -0.55 8.37 8.16 2jz4A4 LEU 211 HA 0.04 0.12 0.42 -0.75 4.35 4.17 2jz4A4 LEU 211 HB2 0.02 0.00 0.11 -0.04 1.64 1.73 2jz4A4 LEU 211 HB3 0.02 0.00 0.02 -0.04 1.64 1.64 2jz4A4 LEU 211 HG 0.02 0.03 0.01 -0.04 1.64 1.66 2jz4A4 LEU 211 HD13 0.03 0.01 0.04 -0.04 0.93 0.97 2jz4A4 LEU 211 HD23 0.01 0.00 -0.00 -0.04 0.89 0.86 2jz4A4 LEU 212 H 0.01 -0.01 -0.48 -0.55 8.37 7.34 2jz4A4 LEU 212 HA 0.01 0.07 0.39 -0.75 4.35 4.06 2jz4A4 LEU 212 HB2 -0.01 -0.06 -0.04 -0.04 1.64 1.49 2jz4A4 LEU 212 HB3 -0.03 0.10 -0.10 -0.04 1.64 1.57 2jz4A4 LEU 212 HG -0.00 0.00 -0.00 -0.04 1.64 1.60 2jz4A4 LEU 212 HD13 -0.02 -0.01 -0.12 -0.04 0.93 0.74 2jz4A4 LEU 212 HD23 -0.01 -0.00 -0.19 -0.04 0.89 0.65 2jz4A4 GLY 213 H 0.04 0.21 -0.26 -0.55 8.43 7.87 2jz4A4 GLY 213 HA2 0.17 0.03 0.21 -0.51 4.01 3.92 2jz4A4 GLY 213 HA3 0.11 0.16 0.78 -0.51 4.01 4.55 2jz4A4 PHE 214 H 0.26 0.31 0.17 -0.55 8.34 8.53 2jz4A4 PHE 214 HA 0.12 0.16 0.75 -0.75 4.62 4.90 2jz4A4 PHE 214 HB2 0.18 -0.05 -0.04 -0.04 3.15 3.20 2jz4A4 PHE 214 HB3 0.28 -0.00 -0.21 -0.04 3.06 3.09 2jz4A4 PHE 214 HD2 0.17 -0.04 -0.49 -0.04 7.28 6.88 2jz4A4 PHE 214 HE2 0.08 -0.05 -0.29 -0.04 7.38 7.08 2jz4A4 PHE 214 HZ 0.04 -0.04 -0.22 -0.04 7.32 7.05 2jz4A4 GLU 215 H 0.21 0.55 0.21 -0.55 8.60 9.03 2jz4A4 GLU 215 HA 0.17 0.14 0.84 -0.75 4.29 4.69 2jz4A4 GLU 215 HB2 0.34 -0.07 0.16 -0.04 2.09 2.48 2jz4A4 GLU 215 HB3 0.40 0.07 0.02 -0.04 1.99 2.44 2jz4A4 GLU 215 HG2 0.07 0.07 0.02 -0.04 2.34 2.46 2jz4A4 GLU 215 HG3 0.10 -0.03 -0.18 -0.04 2.34 2.19 2jz4A4 GLU 216 H 0.10 0.24 0.16 -0.55 8.60 8.55 2jz4A4 GLU 216 HA -0.24 0.31 1.03 -0.75 4.29 4.63 2jz4A4 GLU 216 HB2 -1.00 0.02 -0.02 -0.04 2.09 1.05 2jz4A4 GLU 216 HB3 -0.57 -0.03 -0.08 -0.04 1.99 1.27 2jz4A4 GLU 216 HG2 -0.01 0.03 0.09 -0.04 2.34 2.40 2jz4A4 GLU 216 HG3 -0.10 -0.01 -0.03 -0.04 2.34 2.15 2jz4A4 PHE 217 H -0.05 0.63 0.17 -0.55 8.34 8.53 2jz4A4 PHE 217 HA -0.01 0.10 0.81 -0.75 4.62 4.77 2jz4A4 PHE 217 HB2 0.30 0.06 -0.26 -0.04 3.15 3.20 2jz4A4 PHE 217 HB3 -0.03 -0.07 0.04 -0.04 3.06 2.96 2jz4A4 PHE 217 HD2 -0.00 -0.03 -0.08 -0.04 7.28 7.12 2jz4A4 PHE 217 HE2 0.02 -0.05 -0.05 -0.04 7.38 7.26 2jz4A4 PHE 217 HZ 0.03 -0.08 -0.12 -0.04 7.32 7.11 2jz4A4 GLU 218 H -0.43 0.16 0.11 -0.55 8.60 7.89 2jz4A4 GLU 218 HA -0.12 0.07 0.69 -0.75 4.29 4.18 2jz4A4 GLU 218 HB2 -0.15 -0.01 0.09 -0.04 2.09 1.98 2jz4A4 GLU 218 HB3 -0.26 -0.01 0.10 -0.04 1.99 1.78 2jz4A4 GLU 218 HG2 -0.09 0.01 -0.26 -0.04 2.34 1.96 2jz4A4 GLU 218 HG3 -0.05 0.06 0.01 -0.04 2.34 2.32 2jz4A4 ILE 219 H -0.04 0.56 0.28 -0.55 8.25 8.51 2jz4A4 ILE 219 HA -0.04 0.07 0.71 -0.75 4.18 4.16 2jz4A4 ILE 219 HB 0.04 -0.01 -0.06 -0.04 1.89 1.82 2jz4A4 ILE 219 HG12 0.21 0.03 -0.11 -0.04 1.49 1.58 2jz4A4 ILE 219 HG13 0.13 0.04 -0.56 -0.04 1.21 0.78 2jz4A4 ILE 219 HG23 0.08 0.02 -0.20 -0.04 0.93 0.78 2jz4A4 ILE 219 HD13 0.04 -0.02 -0.11 -0.04 0.88 0.74 2jz4A4 ASP 220 H 0.01 0.11 0.04 -0.55 8.40 8.01 2jz4A4 ASP 220 HA 0.05 0.07 0.56 -0.75 4.63 4.55 2jz4A4 ASP 220 HB2 0.01 0.05 0.08 -0.04 2.71 2.81 2jz4A4 ASP 220 HB3 0.03 -0.21 -0.04 -0.04 2.70 2.45 2jz4A4 TYR 221 H 0.18 0.09 0.25 -0.55 8.29 8.26 2jz4A4 TYR 221 HA 0.05 0.12 0.51 -0.75 4.56 4.49 2jz4A4 TYR 221 HB2 0.05 0.25 0.27 -0.04 3.06 3.59 2jz4A4 TYR 221 HB3 0.04 -0.08 0.24 -0.04 2.98 3.15 2jz4A4 TYR 221 HD2 0.05 -0.01 0.09 -0.04 7.15 7.24 2jz4A4 TYR 221 HE2 0.04 0.01 0.05 -0.04 6.85 6.90 2jz4A4 PRO 222 HA -0.37 0.21 0.59 -0.51 4.44 4.37 2jz4A4 PRO 222 HB2 -0.11 0.05 0.01 -0.04 2.28 2.19 2jz4A4 PRO 222 HB3 -0.26 0.02 0.08 -0.04 2.02 1.82 2jz4A4 PRO 222 HG2 -0.02 0.00 0.05 -0.04 2.03 2.03 2jz4A4 PRO 222 HG3 0.01 0.05 0.07 -0.04 2.03 2.11 2jz4A4 PRO 222 HD2 0.06 -0.06 0.18 -0.04 3.68 3.83 2jz4A4 PRO 222 HD3 0.12 0.13 0.20 -0.04 3.65 4.06 2jz4A4 SER 223 H -0.00 -0.01 -0.13 -0.55 8.46 7.77 2jz4A4 SER 223 HA 0.02 0.12 0.52 -0.75 4.49 4.40 2jz4A4 SER 223 HB2 0.01 -0.03 0.07 -0.04 3.95 3.96 2jz4A4 SER 223 HB3 0.02 -0.06 0.02 -0.04 3.93 3.86 2jz4A4 GLU 224 H 0.05 0.21 -0.35 -0.55 8.60 7.96 2jz4A4 GLU 224 HA 0.05 0.15 0.79 -0.75 4.29 4.53 2jz4A4 GLU 224 HB2 0.02 -0.11 -0.08 -0.04 2.09 1.87 2jz4A4 GLU 224 HB3 0.04 0.10 0.03 -0.04 1.99 2.12 2jz4A4 GLU 224 HG2 -0.08 -0.15 0.12 -0.04 2.34 2.19 2jz4A4 GLU 224 HG3 -0.06 0.11 0.12 -0.04 2.34 2.47 2jz4A4 TYR 225 H -0.18 0.07 0.09 -0.55 8.29 7.72 2jz4A4 TYR 225 HA 0.05 0.16 0.65 -0.75 4.56 4.67 2jz4A4 TYR 225 HB2 0.03 0.04 0.00 -0.04 3.06 3.09 2jz4A4 TYR 225 HB3 -0.00 0.22 -0.16 -0.04 2.98 3.00 2jz4A4 TYR 225 HD2 0.02 0.08 -0.24 -0.04 7.15 6.97 2jz4A4 TYR 225 HE2 0.01 0.01 -0.01 -0.04 6.85 6.82 2jz4A4 ILE 226 H 0.15 0.20 0.12 -0.55 8.25 8.17 2jz4A4 ILE 226 HA 0.10 0.11 0.73 -0.75 4.18 4.36 2jz4A4 ILE 226 HB 0.12 0.07 0.20 -0.04 1.89 2.23 2jz4A4 ILE 226 HG12 0.13 -0.04 -0.01 -0.04 1.49 1.53 2jz4A4 ILE 226 HG13 0.10 0.00 0.03 -0.04 1.21 1.31 2jz4A4 ILE 226 HG23 0.24 -0.03 -0.01 -0.04 0.93 1.09 2jz4A4 ILE 226 HD13 0.07 0.00 -0.07 -0.04 0.88 0.85 2jz4A4 THR 227 H 0.08 0.54 0.50 -0.55 8.28 8.86 2jz4A4 THR 227 HA 0.17 0.14 0.78 -0.75 4.39 4.73 2jz4A4 THR 227 HB 0.08 -0.05 0.03 -0.04 4.32 4.35 2jz4A4 THR 227 HG23 0.18 -0.01 0.05 -0.04 1.22 1.40 2jz4A4 ALA 228 H 0.09 0.27 0.32 -0.55 8.40 8.53 2jz4A4 ALA 228 HA 0.07 0.17 0.59 -0.75 4.34 4.42 2jz4A4 ALA 228 HB3 0.04 0.02 0.03 -0.04 1.41 1.46 2jz4A4 VAL 229 H 0.04 0.56 0.37 -0.55 8.24 8.66 2jz4A4 VAL 229 HA -0.15 0.11 0.91 -0.75 4.13 4.24 2jz4A4 VAL 229 HB 0.11 -0.03 0.05 -0.04 2.12 2.21 2jz4A4 VAL 229 HG13 -0.15 0.04 0.06 -0.04 0.97 0.88 2jz4A4 VAL 229 HG23 0.16 -0.02 -0.16 -0.04 0.95 0.89 2jz4A4 GLU 230 H -0.33 0.71 0.31 -0.55 8.60 8.75 2jz4A4 GLU 230 HA -0.54 0.24 0.85 -0.75 4.29 4.09 2jz4A4 GLU 230 HB2 -0.22 -0.09 -0.13 -0.04 2.09 1.61 2jz4A4 GLU 230 HB3 -0.32 0.01 0.08 -0.04 1.99 1.71 2jz4A4 GLU 230 HG2 -0.20 0.12 0.05 -0.04 2.34 2.28 2jz4A4 GLU 230 HG3 -0.13 -0.04 -0.25 -0.04 2.34 1.88 2jz4A4 GLY 231 H -0.92 0.53 0.35 -0.55 8.43 7.84 2jz4A4 GLY 231 HA2 -0.33 -0.06 0.17 -0.51 4.01 3.28 2jz4A4 GLY 231 HA3 -0.51 0.15 0.55 -0.51 4.01 3.69 2jz4A4 THR 232 H -0.04 0.59 0.32 -0.55 8.28 8.60 2jz4A4 THR 232 HA -0.16 0.23 0.84 -0.75 4.39 4.55 2jz4A4 THR 232 HB -0.10 0.16 -0.38 -0.04 4.32 3.96 2jz4A4 THR 232 HG23 -0.14 -0.04 -0.28 -0.04 1.22 0.72 2jz4A4 TYR 233 H -0.37 0.72 0.28 -0.55 8.29 8.36 2jz4A4 TYR 233 HA 0.05 0.13 1.11 -0.75 4.56 5.10 2jz4A4 TYR 233 HB2 0.02 0.06 -0.07 -0.04 3.06 3.03 2jz4A4 TYR 233 HB3 0.05 -0.05 -0.12 -0.04 2.98 2.82 2jz4A4 TYR 233 HD2 -0.11 -0.03 -0.24 -0.04 7.15 6.73 2jz4A4 TYR 233 HE2 -0.22 -0.04 -0.10 -0.04 6.85 6.46 2jz4A4 ASP 234 H 0.18 0.61 0.41 -0.55 8.40 9.04 2jz4A4 ASP 234 HA 0.17 0.07 0.73 -0.75 4.63 4.84 2jz4A4 ASP 234 HB2 0.07 0.00 -0.22 -0.04 2.71 2.52 2jz4A4 ASP 234 HB3 0.08 0.09 -0.02 -0.04 2.70 2.81 2jz4A4 LYS 235 H 0.09 0.09 0.17 -0.55 8.42 8.20 2jz4A4 LYS 235 HA 0.04 0.16 0.57 -0.75 4.32 4.33 2jz4A4 LYS 235 HB2 0.05 -0.10 0.04 -0.04 1.87 1.82 2jz4A4 LYS 235 HB3 0.01 0.25 -0.10 -0.04 1.79 1.92 2jz4A4 LYS 235 HG2 0.01 0.00 0.02 -0.04 1.46 1.46 2jz4A4 LYS 235 HG3 0.02 0.10 -0.16 -0.04 1.46 1.38 2jz4A4 LYS 235 HD2 0.05 0.03 0.01 -0.04 1.69 1.74 2jz4A4 LYS 235 HD3 0.09 -0.14 0.05 -0.04 1.68 1.63 2jz4A4 LYS 235 HE2 0.04 0.03 0.03 -0.04 2.99 3.05 2jz4A4 LYS 235 HE3 0.06 -0.01 0.05 -0.04 2.99 3.05 2jz4A4 ILE 236 H 0.02 0.69 0.28 -0.55 8.25 8.69 2jz4A4 ILE 236 HA 0.08 0.02 0.52 -0.75 4.18 4.04 2jz4A4 ILE 236 HB 0.00 -0.04 0.09 -0.04 1.89 1.90 2jz4A4 ILE 236 HG12 0.06 0.03 -0.04 -0.04 1.49 1.50 2jz4A4 ILE 236 HG13 0.04 0.02 -0.03 -0.04 1.21 1.19 2jz4A4 ILE 236 HG23 0.04 0.02 -0.09 -0.04 0.93 0.86 2jz4A4 ILE 236 HD13 0.03 -0.02 -0.14 -0.04 0.88 0.72 2jz4A4 PHE 237 H 0.19 0.15 0.22 -0.55 8.34 8.35 2jz4A4 PHE 237 HA 0.01 -0.00 0.39 -0.75 4.62 4.26 2jz4A4 PHE 237 HB2 0.01 0.04 0.16 -0.04 3.15 3.31 2jz4A4 PHE 237 HB3 0.01 -0.01 0.16 -0.04 3.06 3.17 2jz4A4 PHE 237 HD2 0.00 0.00 -0.06 -0.04 7.28 7.19 2jz4A4 PHE 237 HE2 0.00 -0.00 -0.03 -0.04 7.38 7.31 2jz4A4 PHE 237 HZ 0.00 -0.00 -0.02 -0.04 7.32 7.26 2jz4A4 GLY 238 H -0.57 0.14 0.22 -0.55 8.43 7.67 2jz4A4 GLY 238 HA2 -0.49 -0.03 0.36 -0.51 4.01 3.34 2jz4A4 GLY 238 HA3 -0.23 0.15 0.75 -0.51 4.01 4.18 2jz4A4 SER 239 H -0.14 0.63 0.19 -0.55 8.46 8.60 2jz4A4 SER 239 HA -0.09 0.10 0.73 -0.75 4.49 4.47 2jz4A4 SER 239 HB2 -0.06 -0.21 0.12 -0.04 3.95 3.76 2jz4A4 SER 239 HB3 -0.06 0.08 -0.06 -0.04 3.93 3.84 2jz4A4 ASP 240 H -0.06 0.13 0.17 -0.55 8.40 8.10 2jz4A4 ASP 240 HA -0.03 0.14 0.57 -0.75 4.63 4.55 2jz4A4 ASP 240 HB2 -0.04 -0.02 0.09 -0.04 2.71 2.70 2jz4A4 ASP 240 HB3 -0.03 0.03 0.09 -0.04 2.70 2.75 2jz4A4 GLY 241 H -0.05 -0.03 -0.07 -0.55 8.43 7.73 2jz4A4 GLY 241 HA2 -0.06 0.09 0.51 -0.51 4.01 4.04 2jz4A4 GLY 241 HA3 -0.08 0.01 0.28 -0.51 4.01 3.71 2jz4A4 LEU 242 H -0.06 0.16 0.15 -0.55 8.37 8.07 2jz4A4 LEU 242 HA 0.02 0.16 1.00 -0.75 4.35 4.78 2jz4A4 LEU 242 HB2 0.02 0.06 -0.13 -0.04 1.64 1.55 2jz4A4 LEU 242 HB3 0.01 -0.04 -0.31 -0.04 1.64 1.26 2jz4A4 LEU 242 HG -0.16 -0.04 -0.04 -0.04 1.64 1.36 2jz4A4 LEU 242 HD13 -0.49 -0.01 -0.12 -0.04 0.93 0.26 2jz4A4 LEU 242 HD23 -0.10 -0.02 0.07 -0.04 0.89 0.81 2jz4A4 ILE 243 H 0.07 0.61 0.39 -0.55 8.25 8.77 2jz4A4 ILE 243 HA 0.11 0.21 0.89 -0.75 4.18 4.64 2jz4A4 ILE 243 HB 0.15 -0.05 -0.17 -0.04 1.89 1.78 2jz4A4 ILE 243 HG12 0.04 0.14 0.02 -0.04 1.49 1.66 2jz4A4 ILE 243 HG13 0.09 -0.01 -0.16 -0.04 1.21 1.08 2jz4A4 ILE 243 HG23 0.07 0.02 -0.04 -0.04 0.93 0.94 2jz4A4 ILE 243 HD13 0.06 0.00 -0.10 -0.04 0.88 0.79 2jz4A4 ILE 244 H 0.04 0.70 0.37 -0.55 8.25 8.82 2jz4A4 ILE 244 HA 0.16 0.12 1.05 -0.75 4.18 4.75 2jz4A4 ILE 244 HB -0.05 -0.03 0.06 -0.04 1.89 1.83 2jz4A4 ILE 244 HG12 0.09 -0.05 -0.19 -0.04 1.49 1.31 2jz4A4 ILE 244 HG13 0.01 0.19 -0.13 -0.04 1.21 1.24 2jz4A4 ILE 244 HG23 0.14 -0.04 -0.07 -0.04 0.93 0.92 2jz4A4 ILE 244 HD13 -0.10 -0.01 -0.17 -0.04 0.88 0.55 2jz4A4 THR 245 H 0.06 0.53 0.46 -0.55 8.28 8.78 2jz4A4 THR 245 HA -0.00 -0.03 0.98 -0.75 4.39 4.59 2jz4A4 THR 245 HB 0.03 0.02 -0.08 -0.04 4.32 4.25 2jz4A4 THR 245 HG23 0.02 0.06 0.01 -0.04 1.22 1.28 2jz4A4 MET 246 H 0.01 0.27 0.30 -0.55 8.47 8.50 2jz4A4 MET 246 HA -0.00 0.35 0.80 -0.75 4.52 4.92 2jz4A4 MET 246 HB2 -0.02 0.15 -0.71 -0.04 2.15 1.53 2jz4A4 MET 246 HB3 -0.04 -0.09 -0.10 -0.04 2.03 1.75 2jz4A4 MET 246 HG2 -0.00 0.06 -0.51 -0.04 2.63 2.13 2jz4A4 MET 246 HG3 -0.03 0.02 -0.52 -0.04 2.56 1.98 2jz4A4 MET 246 HE3 -0.08 -0.01 -0.18 -0.04 2.10 1.78 2jz4A4 LEU 247 H 0.03 0.62 0.29 -0.55 8.37 8.76 2jz4A4 LEU 247 HA -0.22 0.20 1.01 -0.75 4.35 4.58 2jz4A4 LEU 247 HB2 -0.02 -0.01 0.09 -0.04 1.64 1.65 2jz4A4 LEU 247 HB3 -0.30 0.03 0.04 -0.04 1.64 1.37 2jz4A4 LEU 247 HG -0.43 -0.04 -0.04 -0.04 1.64 1.10 2jz4A4 LEU 247 HD13 -0.58 0.02 0.05 -0.04 0.93 0.38 2jz4A4 LEU 247 HD23 -0.26 0.02 -0.30 -0.04 0.89 0.30 2jz4A4 ARG 248 H -0.38 0.79 0.28 -0.55 8.46 8.60 2jz4A4 ARG 248 HA 0.13 0.23 0.72 -0.75 4.34 4.67 2jz4A4 ARG 248 HB2 -0.21 -0.09 -0.32 -0.04 1.90 1.24 2jz4A4 ARG 248 HB3 -0.10 0.05 -0.18 -0.04 1.80 1.53 2jz4A4 ARG 248 HG2 -0.01 0.05 -0.18 -0.04 1.67 1.50 2jz4A4 ARG 248 HG3 -0.05 0.02 -0.28 -0.04 1.67 1.32 2jz4A4 ARG 248 HD2 -0.13 -0.03 -0.20 -0.04 3.22 2.82 2jz4A4 ARG 248 HD3 -0.08 0.01 -0.14 -0.04 3.22 2.97 2jz4A4 PHE 249 H 0.20 0.26 0.15 -0.55 8.34 8.40 2jz4A4 PHE 249 HA 0.03 0.20 1.01 -0.75 4.62 5.11 2jz4A4 PHE 249 HB2 0.00 -0.04 0.02 -0.04 3.15 3.08 2jz4A4 PHE 249 HB3 0.04 0.03 0.05 -0.04 3.06 3.14 2jz4A4 PHE 249 HD2 0.00 0.04 -0.10 -0.04 7.28 7.19 2jz4A4 PHE 249 HE2 -0.11 0.00 -0.12 -0.04 7.38 7.11 2jz4A4 PHE 249 HZ 0.10 -0.02 -0.09 -0.04 7.32 7.28 2jz4A4 LYS 250 H 0.14 0.56 0.30 -0.55 8.42 8.87 2jz4A4 LYS 250 HA 0.04 0.13 0.98 -0.75 4.32 4.72 2jz4A4 LYS 250 HB2 0.04 -0.10 0.16 -0.04 1.87 1.94 2jz4A4 LYS 250 HB3 0.02 0.06 0.02 -0.04 1.79 1.85 2jz4A4 LYS 250 HG2 -0.01 -0.05 -0.55 -0.04 1.46 0.80 2jz4A4 LYS 250 HG3 -0.01 0.01 -0.26 -0.04 1.46 1.16 2jz4A4 LYS 250 HD2 -0.00 0.15 -0.20 -0.04 1.69 1.60 2jz4A4 LYS 250 HD3 -0.05 -0.04 -0.34 -0.04 1.68 1.21 2jz4A4 LYS 250 HE2 -0.02 -0.01 -0.12 -0.04 2.99 2.80 2jz4A4 LYS 250 HE3 -0.01 0.03 -0.04 -0.04 2.99 2.94 2jz4A4 THR 251 H 0.03 0.27 0.24 -0.55 8.28 8.27 2jz4A4 THR 251 HA -0.11 0.23 0.78 -0.75 4.39 4.53 2jz4A4 THR 251 HB 0.01 0.07 0.08 -0.04 4.32 4.43 2jz4A4 THR 251 HG23 0.11 -0.00 -0.25 -0.04 1.22 1.03 2jz4A4 ASN 252 H -0.21 0.18 0.26 -0.55 8.53 8.22 2jz4A4 ASN 252 HA -0.05 0.21 0.89 -0.75 4.76 5.07 2jz4A4 ASN 252 HB2 -0.04 -0.01 0.17 -0.04 2.88 2.96 2jz4A4 ASN 252 HB3 -0.18 0.04 0.06 -0.04 2.79 2.67 2jz4A4 ASN 252 HD21 -0.84 -0.03 0.14 -0.04 7.03 6.26 2jz4A4 ASN 252 HD22 -0.24 0.10 0.06 -0.04 7.74 7.62 2jz4A4 LYS 253 H -0.01 0.17 0.13 -0.55 8.42 8.15 2jz4A4 LYS 253 HA 0.01 0.02 0.36 -0.75 4.32 3.95 2jz4A4 LYS 253 HB2 -0.01 0.15 0.01 -0.04 1.87 1.98 2jz4A4 LYS 253 HB3 0.01 -0.00 0.14 -0.04 1.79 1.89 2jz4A4 LYS 253 HG2 0.01 -0.00 0.07 -0.04 1.46 1.50 2jz4A4 LYS 253 HG3 0.01 -0.05 -0.06 -0.04 1.46 1.31 2jz4A4 LYS 253 HD2 0.02 0.06 -0.01 -0.04 1.69 1.71 2jz4A4 LYS 253 HD3 0.01 -0.01 0.02 -0.04 1.68 1.66 2jz4A4 LYS 253 HE2 0.02 -0.02 0.02 -0.04 2.99 2.97 2jz4A4 LYS 253 HE3 0.03 -0.00 0.01 -0.04 2.99 2.99 2jz4A4 GLN 254 H 0.01 0.25 -1.06 -0.55 8.47 7.12 2jz4A4 GLN 254 HA 0.04 0.14 0.60 -0.75 4.36 4.39 2jz4A4 GLN 254 HB2 0.15 -0.04 -0.01 -0.04 2.15 2.20 2jz4A4 GLN 254 HB3 0.06 0.07 -0.18 -0.04 2.02 1.94 2jz4A4 GLN 254 HG2 0.06 0.06 -0.06 -0.04 2.40 2.42 2jz4A4 GLN 254 HG3 0.06 -0.05 -0.21 -0.04 2.39 2.14 2jz4A4 GLN 254 HE21 0.09 -0.02 -0.03 -0.04 6.97 6.97 2jz4A4 GLN 254 HE22 0.29 0.10 -0.03 -0.04 7.69 8.00 2jz4A4 THR 255 H 0.07 0.28 -0.00 -0.55 8.28 8.09 2jz4A4 THR 255 HA 0.03 0.09 0.67 -0.75 4.39 4.42 2jz4A4 THR 255 HB -0.01 -0.03 0.04 -0.04 4.32 4.28 2jz4A4 THR 255 HG23 0.00 0.02 -0.10 -0.04 1.22 1.11 2jz4A4 SER 256 H 0.00 0.17 0.02 -0.55 8.46 8.11 2jz4A4 SER 256 HA -0.73 0.07 0.27 -0.75 4.49 3.35 2jz4A4 SER 256 HB2 0.06 0.03 0.03 -0.04 3.95 4.03 2jz4A4 SER 256 HB3 -0.95 0.03 0.07 -0.04 3.93 3.04 2jz4A4 ALA 257 H -0.07 -0.08 -0.59 -0.55 8.40 7.11 2jz4A4 ALA 257 HA -0.09 -0.01 0.26 -0.75 4.34 3.75 2jz4A4 ALA 257 HB3 -0.22 0.03 0.04 -0.04 1.41 1.22 2jz4A4 PRO 258 HA 0.04 0.17 0.74 -0.51 4.44 4.88 2jz4A4 PRO 258 HB2 -0.05 0.10 -0.09 -0.04 2.28 2.20 2jz4A4 PRO 258 HB3 -0.05 -0.03 0.03 -0.04 2.02 1.92 2jz4A4 PRO 258 HG2 -0.10 0.05 0.13 -0.04 2.03 2.07 2jz4A4 PRO 258 HG3 -0.07 0.01 0.08 -0.04 2.03 2.01 2jz4A4 PRO 258 HD2 -0.15 0.12 0.25 -0.04 3.68 3.85 2jz4A4 PRO 258 HD3 -0.08 0.07 0.18 -0.04 3.65 3.77 2jz4A4 PHE 259 H 0.26 0.78 0.28 -0.55 8.34 9.10 2jz4A4 PHE 259 HA -0.01 0.10 0.73 -0.75 4.62 4.70 2jz4A4 PHE 259 HB2 0.06 -0.03 0.20 -0.04 3.15 3.34 2jz4A4 PHE 259 HB3 0.05 -0.06 0.07 -0.04 3.06 3.07 2jz4A4 PHE 259 HD2 0.09 0.01 -0.06 -0.04 7.28 7.28 2jz4A4 PHE 259 HE2 -0.06 -0.03 -0.22 -0.04 7.38 7.04 2jz4A4 PHE 259 HZ -0.44 -0.03 -0.08 -0.04 7.32 6.73 2jz4A4 GLY 260 H -0.02 0.22 0.06 -0.55 8.43 8.15 2jz4A4 GLY 260 HA2 0.00 -0.01 0.31 -0.51 4.01 3.80 2jz4A4 GLY 260 HA3 0.02 0.35 0.95 -0.51 4.01 4.82 2jz4A4 LEU 261 H -0.01 0.25 0.13 -0.55 8.37 8.19 2jz4A4 LEU 261 HA -0.02 0.06 0.61 -0.75 4.35 4.24 2jz4A4 LEU 261 HB2 -0.01 0.01 0.12 -0.04 1.64 1.72 2jz4A4 LEU 261 HB3 -0.01 0.05 -0.11 -0.04 1.64 1.52 2jz4A4 LEU 261 HG -0.01 0.02 -0.01 -0.04 1.64 1.60 2jz4A4 LEU 261 HD13 -0.02 0.01 -0.01 -0.04 0.93 0.87 2jz4A4 LEU 261 HD23 -0.02 -0.00 -0.06 -0.04 0.89 0.77 2jz4A4 GLU 262 H -0.03 0.16 0.10 -0.55 8.60 8.29 2jz4A4 GLU 262 HA -0.04 0.01 0.34 -0.75 4.29 3.84 2jz4A4 GLU 262 HB2 -0.05 0.02 0.05 -0.04 2.09 2.07 2jz4A4 GLU 262 HB3 -0.04 -0.01 0.15 -0.04 1.99 2.04 2jz4A4 GLU 262 HG2 -0.04 -0.01 -0.16 -0.04 2.34 2.09 2jz4A4 GLU 262 HG3 -0.06 0.02 -0.13 -0.04 2.34 2.13 2jz4A4 ALA 263 H -0.03 0.29 0.19 -0.55 8.40 8.31 2jz4A4 ALA 263 HA -0.02 0.04 0.49 -0.75 4.34 4.10 2jz4A4 ALA 263 HB3 -0.00 0.02 -0.14 -0.04 1.41 1.25 2jz4A4 GLY 264 H -0.01 0.08 0.07 -0.55 8.43 8.03 2jz4A4 GLY 264 HA2 0.01 -0.04 0.31 -0.51 4.01 3.79 2jz4A4 GLY 264 HA3 0.02 0.23 0.43 -0.51 4.01 4.17 2jz4A4 THR 265 H -0.02 0.38 0.35 -0.55 8.28 8.44 2jz4A4 THR 265 HA -0.08 -0.00 0.60 -0.75 4.39 4.16 2jz4A4 THR 265 HB -0.15 0.02 0.19 -0.04 4.32 4.33 2jz4A4 THR 265 HG23 -0.01 0.03 0.01 -0.04 1.22 1.21 2jz4A4 ALA 266 H -0.11 0.08 0.24 -0.55 8.40 8.07 2jz4A4 ALA 266 HA -0.22 0.21 0.91 -0.75 4.34 4.49 2jz4A4 ALA 266 HB3 -0.13 -0.00 0.08 -0.04 1.41 1.32 2jz4A4 PHE 267 H -0.38 0.69 0.39 -0.55 8.34 8.48 2jz4A4 PHE 267 HA -0.05 0.12 0.78 -0.75 4.62 4.72 2jz4A4 PHE 267 HB2 0.09 0.02 0.03 -0.04 3.15 3.25 2jz4A4 PHE 267 HB3 -0.05 0.02 -0.21 -0.04 3.06 2.77 2jz4A4 PHE 267 HD2 -0.14 0.04 -0.37 -0.04 7.28 6.77 2jz4A4 PHE 267 HE2 0.05 -0.00 -0.32 -0.04 7.38 7.07 2jz4A4 PHE 267 HZ -0.11 0.03 -0.23 -0.04 7.32 6.96 2jz4A4 GLU 268 H 0.19 0.30 0.23 -0.55 8.60 8.76 2jz4A4 GLU 268 HA -0.08 0.24 0.95 -0.75 4.29 4.64 2jz4A4 GLU 268 HB2 -0.03 0.04 0.04 -0.04 2.09 2.10 2jz4A4 GLU 268 HB3 -0.06 -0.02 -0.21 -0.04 1.99 1.66 2jz4A4 GLU 268 HG2 0.04 0.02 -0.23 -0.04 2.34 2.12 2jz4A4 GLU 268 HG3 0.01 -0.00 -0.09 -0.04 2.34 2.21 2jz4A4 LEU 269 H 0.07 0.62 0.38 -0.55 8.37 8.90 2jz4A4 LEU 269 HA 0.09 0.10 0.77 -0.75 4.35 4.55 2jz4A4 LEU 269 HB2 0.16 -0.02 0.03 -0.04 1.64 1.77 2jz4A4 LEU 269 HB3 0.08 0.02 0.05 -0.04 1.64 1.75 2jz4A4 LEU 269 HG 0.31 -0.02 -0.46 -0.04 1.64 1.42 2jz4A4 LEU 269 HD13 0.09 -0.02 -0.03 -0.04 0.93 0.92 2jz4A4 LEU 269 HD23 0.08 0.01 0.11 -0.04 0.89 1.05 2jz4A4 LYS 270 H 0.05 0.31 0.24 -0.55 8.42 8.47 2jz4A4 LYS 270 HA 0.06 0.16 0.55 -0.75 4.32 4.33 2jz4A4 LYS 270 HB2 0.06 0.11 0.19 -0.04 1.87 2.18 2jz4A4 LYS 270 HB3 0.05 0.05 -0.06 -0.04 1.79 1.79 2jz4A4 LYS 270 HG2 0.05 -0.09 -0.17 -0.04 1.46 1.20 2jz4A4 LYS 270 HG3 0.04 -0.01 -0.26 -0.04 1.46 1.20 2jz4A4 LYS 270 HD2 0.04 0.05 -0.09 -0.04 1.69 1.65 2jz4A4 LYS 270 HD3 0.03 -0.02 -0.14 -0.04 1.68 1.51 2jz4A4 LYS 270 HE2 0.03 -0.00 -0.09 -0.04 2.99 2.88 2jz4A4 LYS 270 HE3 0.03 -0.02 -0.11 -0.04 2.99 2.85 2jz4A4 GLU 271 H 0.07 0.46 0.24 -0.55 8.60 8.83 2jz4A4 GLU 271 HA 0.05 0.08 0.57 -0.75 4.29 4.24 2jz4A4 GLU 271 HB2 0.02 0.07 -0.18 -0.04 2.09 1.97 2jz4A4 GLU 271 HB3 0.10 0.13 -0.08 -0.04 1.99 2.10 2jz4A4 GLU 271 HG2 -0.13 0.01 -0.08 -0.04 2.34 2.10 2jz4A4 GLU 271 HG3 0.20 -0.08 -0.09 -0.04 2.34 2.33 2jz4A4 GLU 272 H 0.08 0.16 0.07 -0.55 8.60 8.36 2jz4A4 GLU 272 HA 0.05 0.16 0.65 -0.75 4.29 4.40 2jz4A4 GLU 272 HB2 0.06 -0.02 0.20 -0.04 2.09 2.29 2jz4A4 GLU 272 HB3 0.04 0.04 0.16 -0.04 1.99 2.19 2jz4A4 GLU 272 HG2 0.03 0.01 0.02 -0.04 2.34 2.36 2jz4A4 GLU 272 HG3 0.04 0.05 -0.02 -0.04 2.34 2.36 2jz4A4 GLY 273 H 0.07 0.52 -0.08 -0.55 8.43 8.39 2jz4A4 GLY 273 HA2 -0.01 0.01 0.33 -0.51 4.01 3.83 2jz4A4 GLY 273 HA3 -0.05 0.11 0.76 -0.51 4.01 4.32 2jz4A4 HIS 274 H 0.17 0.02 -0.20 -0.55 8.41 7.85 2jz4A4 HIS 274 HA 0.01 0.01 0.35 -0.75 4.63 4.25 2jz4A4 HIS 274 HB2 0.02 -0.06 -0.08 -0.04 3.26 3.10 2jz4A4 HIS 274 HB3 0.02 0.10 -0.03 -0.04 3.20 3.24 2jz4A4 HIS 274 HD2 0.01 -0.03 -0.33 -0.04 6.97 6.57 2jz4A4 HIS 274 HE1 0.00 0.01 -0.04 -0.04 7.75 7.68 2jz4A4 LYS 275 H 0.11 0.63 0.33 -0.55 8.42 8.94 2jz4A4 LYS 275 HA 0.10 0.20 0.85 -0.75 4.32 4.71 2jz4A4 LYS 275 HB2 0.10 0.05 0.11 -0.04 1.87 2.08 2jz4A4 LYS 275 HB3 0.06 -0.01 0.05 -0.04 1.79 1.85 2jz4A4 LYS 275 HG2 0.06 0.05 -0.19 -0.04 1.46 1.34 2jz4A4 LYS 275 HG3 0.08 -0.10 -0.21 -0.04 1.46 1.19 2jz4A4 LYS 275 HD2 0.12 0.04 -0.04 -0.04 1.69 1.76 2jz4A4 LYS 275 HD3 0.14 0.01 -0.08 -0.04 1.68 1.70 2jz4A4 LYS 275 HE2 0.03 -0.07 0.04 -0.04 2.99 2.94 2jz4A4 LYS 275 HE3 0.08 -0.01 0.07 -0.04 2.99 3.08 2jz4A4 ILE 276 H 0.08 0.32 0.19 -0.55 8.25 8.30 2jz4A4 ILE 276 HA 0.02 0.38 0.80 -0.75 4.18 4.63 2jz4A4 ILE 276 HB 0.06 0.01 0.08 -0.04 1.89 1.99 2jz4A4 ILE 276 HG12 0.04 0.07 -0.17 -0.04 1.49 1.38 2jz4A4 ILE 276 HG13 0.07 0.02 -0.21 -0.04 1.21 1.05 2jz4A4 ILE 276 HG23 -0.05 -0.01 -0.06 -0.04 0.93 0.77 2jz4A4 ILE 276 HD13 0.08 -0.02 -0.23 -0.04 0.88 0.67 2jz4A4 VAL 277 H -0.03 0.32 0.12 -0.55 8.24 8.11 2jz4A4 VAL 277 HA -0.06 0.13 0.69 -0.75 4.13 4.14 2jz4A4 VAL 277 HB -0.04 -0.00 -0.01 -0.04 2.12 2.02 2jz4A4 VAL 277 HG13 0.03 0.03 -0.06 -0.04 0.97 0.94 2jz4A4 VAL 277 HG23 0.04 0.05 -0.32 -0.04 0.95 0.68 2jz4A4 GLY 278 H -0.23 0.27 0.15 -0.55 8.43 8.08 2jz4A4 GLY 278 HA2 -0.81 0.03 0.26 -0.51 4.01 2.98 2jz4A4 GLY 278 HA3 -0.25 0.11 0.36 -0.51 4.01 3.72 2jz4A4 PHE 279 H -0.33 0.14 0.14 -0.55 8.34 7.74 2jz4A4 PHE 279 HA -0.47 0.28 0.98 -0.75 4.62 4.66 2jz4A4 PHE 279 HB2 -0.65 -0.02 0.05 -0.04 3.15 2.48 2jz4A4 PHE 279 HB3 -1.15 0.07 0.25 -0.04 3.06 2.19 2jz4A4 PHE 279 HD2 -0.02 0.06 -0.03 -0.04 7.28 7.24 2jz4A4 PHE 279 HE2 0.35 0.01 -0.07 -0.04 7.38 7.63 2jz4A4 PHE 279 HZ 0.46 -0.02 -0.07 -0.04 7.32 7.64 2jz4A4 HIS 280 H -0.59 0.33 0.17 -0.55 8.41 7.78 2jz4A4 HIS 280 HA -0.60 0.03 0.17 -0.75 4.63 3.48 2jz4A4 HIS 280 HB2 -0.33 -0.01 -0.05 -0.04 3.26 2.84 2jz4A4 HIS 280 HB3 -0.51 0.13 -0.07 -0.04 3.20 2.71 2jz4A4 HIS 280 HD2 -0.72 0.07 -0.57 -0.04 6.97 5.70 2jz4A4 HIS 280 HE1 -0.14 0.20 -0.72 -0.04 7.75 7.05 2jz4A4 GLY 281 H -0.13 0.16 -0.10 -0.55 8.43 7.81 2jz4A4 GLY 281 HA2 0.08 0.06 0.18 -0.51 4.01 3.83 2jz4A4 GLY 281 HA3 0.14 0.14 0.36 -0.51 4.01 4.13 2jz4A4 LYS 282 H 0.40 0.40 0.01 -0.55 8.42 8.68 2jz4A4 LYS 282 HA 0.43 0.06 0.50 -0.75 4.32 4.56 2jz4A4 LYS 282 HB2 0.14 0.04 -0.36 -0.04 1.87 1.65 2jz4A4 LYS 282 HB3 0.15 0.06 -0.36 -0.04 1.79 1.59 2jz4A4 LYS 282 HG2 0.13 -0.05 -0.41 -0.04 1.46 1.09 2jz4A4 LYS 282 HG3 0.17 -0.10 -0.20 -0.04 1.46 1.29 2jz4A4 LYS 282 HD2 0.14 -0.04 -0.46 -0.04 1.69 1.29 2jz4A4 LYS 282 HD3 0.14 0.05 -0.69 -0.04 1.68 1.14 2jz4A4 LYS 282 HE2 0.06 -0.00 -0.29 -0.04 2.99 2.72 2jz4A4 LYS 282 HE3 0.06 -0.15 -1.35 -0.04 2.99 1.52 2jz4A4 ALA 283 H 0.03 0.83 0.30 -0.55 8.40 9.01 2jz4A4 ALA 283 HA -0.19 0.19 0.80 -0.75 4.34 4.39 2jz4A4 ALA 283 HB3 -0.81 0.03 0.03 -0.04 1.41 0.62 2jz4A4 SER 284 H -0.15 0.27 0.07 -0.55 8.46 8.11 2jz4A4 SER 284 HA -0.00 0.08 0.43 -0.75 4.49 4.24 2jz4A4 SER 284 HB2 0.05 0.00 0.23 -0.04 3.95 4.19 2jz4A4 SER 284 HB3 0.08 0.05 0.09 -0.04 3.93 4.11 2jz4A4 GLU 285 H -0.05 0.23 0.15 -0.55 8.60 8.38 2jz4A4 GLU 285 HA -0.04 -0.01 0.44 -0.75 4.29 3.92 2jz4A4 GLU 285 HB2 -0.01 0.14 -0.01 -0.04 2.09 2.17 2jz4A4 GLU 285 HB3 -0.02 -0.01 0.17 -0.04 1.99 2.10 2jz4A4 GLU 285 HG2 0.00 -0.10 -0.23 -0.04 2.34 1.97 2jz4A4 GLU 285 HG3 0.01 0.02 -0.06 -0.04 2.34 2.27 2jz4A4 LEU 286 H -0.19 0.10 -0.84 -0.55 8.37 6.90 2jz4A4 LEU 286 HA -0.13 0.25 0.87 -0.75 4.35 4.59 2jz4A4 LEU 286 HB2 -0.58 0.02 -0.01 -0.04 1.64 1.03 2jz4A4 LEU 286 HB3 -0.21 -0.03 0.00 -0.04 1.64 1.37 2jz4A4 LEU 286 HG -0.03 -0.03 -0.31 -0.04 1.64 1.23 2jz4A4 LEU 286 HD13 0.18 -0.01 -0.06 -0.04 0.93 1.00 2jz4A4 LEU 286 HD23 -0.01 0.03 -0.07 -0.04 0.89 0.80 2jz4A4 LEU 287 H -0.14 0.35 0.12 -0.55 8.37 8.15 2jz4A4 LEU 287 HA -0.07 0.17 0.78 -0.75 4.35 4.48 2jz4A4 LEU 287 HB2 -0.07 0.03 -0.15 -0.04 1.64 1.40 2jz4A4 LEU 287 HB3 -0.06 0.05 0.28 -0.04 1.64 1.87 2jz4A4 LEU 287 HG -0.15 -0.04 -0.07 -0.04 1.64 1.34 2jz4A4 LEU 287 HD13 -0.01 0.02 -0.21 -0.04 0.93 0.69 2jz4A4 LEU 287 HD23 0.13 0.01 -0.14 -0.04 0.89 0.84 2jz4A4 HIS 288 H -0.22 0.25 -0.06 -0.55 8.41 7.83 2jz4A4 HIS 288 HA -0.00 0.13 0.75 -0.75 4.63 4.75 2jz4A4 HIS 288 HB2 0.03 0.03 0.10 -0.04 3.26 3.37 2jz4A4 HIS 288 HB3 -0.01 -0.09 0.06 -0.04 3.20 3.12 2jz4A4 HIS 288 HD2 0.00 0.03 -0.11 -0.04 6.97 6.85 2jz4A4 HIS 288 HE1 0.00 0.03 -0.03 -0.04 7.75 7.70 2jz4A4 GLN 289 H 0.16 0.14 0.10 -0.55 8.47 8.33 2jz4A4 GLN 289 HA 0.02 0.33 0.93 -0.75 4.36 4.88 2jz4A4 GLN 289 HB2 0.09 0.07 -0.04 -0.04 2.15 2.23 2jz4A4 GLN 289 HB3 0.14 -0.13 -0.06 -0.04 2.02 1.93 2jz4A4 GLN 289 HG2 0.03 0.02 -0.16 -0.04 2.40 2.25 2jz4A4 GLN 289 HG3 -0.00 -0.09 -0.54 -0.04 2.39 1.72 2jz4A4 GLN 289 HE21 0.03 0.50 -0.08 -0.04 6.97 7.38 2jz4A4 GLN 289 HE22 0.03 -0.05 -0.16 -0.04 7.69 7.47 2jz4A4 PHE 290 H 0.05 0.44 0.25 -0.55 8.34 8.52 2jz4A4 PHE 290 HA 0.02 0.11 0.67 -0.75 4.62 4.66 2jz4A4 PHE 290 HB2 -0.03 0.03 -0.45 -0.04 3.15 2.65 2jz4A4 PHE 290 HB3 -0.14 -0.01 -0.10 -0.04 3.06 2.76 2jz4A4 PHE 290 HD2 0.06 0.05 -0.09 -0.04 7.28 7.25 2jz4A4 PHE 290 HE2 -0.19 -0.02 -0.06 -0.04 7.38 7.07 2jz4A4 PHE 290 HZ -1.80 -0.04 -0.04 -0.04 7.32 5.40 2jz4A4 GLY 291 H -0.67 0.20 0.34 -0.55 8.43 7.76 2jz4A4 GLY 291 HA2 -0.22 0.09 0.52 -0.51 4.01 3.88 2jz4A4 GLY 291 HA3 -0.72 0.11 0.22 -0.51 4.01 3.11 2jz4A4 VAL 292 H -0.47 0.26 0.08 -0.55 8.24 7.55 2jz4A4 VAL 292 HA -0.26 0.14 0.94 -0.75 4.13 4.19 2jz4A4 VAL 292 HB -0.03 0.13 -0.01 -0.04 2.12 2.17 2jz4A4 VAL 292 HG13 0.09 0.01 -0.16 -0.04 0.97 0.87 2jz4A4 VAL 292 HG23 -0.00 -0.01 -0.09 -0.04 0.95 0.81 2jz4A4 HIS 293 H 0.00 0.29 -0.10 -0.55 8.41 8.06 2jz4A4 HIS 293 HA 0.07 0.15 0.62 -0.75 4.63 4.72 2jz4A4 HIS 293 HB2 -0.10 -0.15 -0.07 -0.04 3.26 2.90 2jz4A4 HIS 293 HB3 -0.06 0.16 -0.06 -0.04 3.20 3.20 2jz4A4 HIS 293 HD2 -0.08 0.09 -0.57 -0.04 6.97 6.37 2jz4A4 HIS 293 HE1 -0.15 -0.14 0.08 -0.04 7.75 7.50 2jz4A4 VAL 294 H 0.07 0.40 0.25 -0.55 8.24 8.40 2jz4A4 VAL 294 HA 0.05 0.42 0.96 -0.75 4.13 4.81 2jz4A4 VAL 294 HB -0.04 -0.05 -0.07 -0.04 2.12 1.93 2jz4A4 VAL 294 HG13 0.01 0.03 -0.35 -0.04 0.97 0.62 2jz4A4 VAL 294 HG23 -0.14 -0.02 -0.04 -0.04 0.95 0.71 2jz4A4 MET 295 H 0.11 0.58 0.32 -0.55 8.47 8.93 2jz4A4 MET 295 HA 0.11 0.06 0.62 -0.75 4.52 4.56 2jz4A4 MET 295 HB2 0.05 -0.02 -0.06 -0.04 2.15 2.07 2jz4A4 MET 295 HB3 0.05 0.13 0.04 -0.04 2.03 2.21 2jz4A4 MET 295 HG2 0.00 0.06 -0.25 -0.04 2.63 2.40 2jz4A4 MET 295 HG3 -0.02 -0.00 -0.08 -0.04 2.56 2.42 2jz4A4 MET 295 HE3 0.00 0.01 -0.01 -0.04 2.10 2.07 2jz4A4 PRO 296 HA -0.09 0.02 0.51 -0.51 4.44 4.36 2jz4A4 PRO 296 HB2 -0.05 0.12 0.06 -0.04 2.28 2.37 2jz4A4 PRO 296 HB3 -0.09 -0.01 0.12 -0.04 2.02 1.99 2jz4A4 PRO 296 HG2 0.02 0.06 0.02 -0.04 2.03 2.08 2jz4A4 PRO 296 HG3 0.02 0.03 0.06 -0.04 2.03 2.10 2jz4A4 PRO 296 HD2 0.06 0.13 0.22 -0.04 3.68 4.04 2jz4A4 PRO 296 HD3 0.13 0.11 0.17 -0.04 3.65 4.02 2jz4A4 LEU 297 H -0.08 0.18 0.20 -0.55 8.37 8.13 2jz4A4 LEU 297 HA -0.01 0.16 0.67 -0.75 4.35 4.42 2jz4A4 LEU 297 HB2 -0.06 0.02 0.17 -0.04 1.64 1.73 2jz4A4 LEU 297 HB3 -0.01 0.04 -0.05 -0.04 1.64 1.57 2jz4A4 LEU 297 HG -0.07 -0.05 -0.03 -0.04 1.64 1.45 2jz4A4 LEU 297 HD13 -0.12 -0.01 -0.21 -0.04 0.93 0.55 2jz4A4 LEU 297 HD23 -0.05 0.00 -0.04 -0.04 0.89 0.76 2jz4A4 THR 298 H -0.06 0.37 0.23 -0.55 8.28 8.26 2jz4A4 THR 298 HA -0.06 0.10 0.37 -0.75 4.39 4.05 2jz4A4 THR 298 HB -0.04 0.20 0.01 -0.04 4.32 4.45 2jz4A4 THR 298 HG23 -0.02 0.01 -0.15 -0.04 1.22 1.01 2jz4A4 ASN 299 H -0.05 0.14 0.06 -0.55 8.53 8.14 2jz4A4 ASN 299 HA -0.07 0.21 0.56 -0.75 4.76 4.71 2jz4A4 ASN 299 HB2 -0.04 0.04 0.08 -0.04 2.88 2.92 2jz4A4 ASN 299 HB3 -0.05 0.02 0.06 -0.04 2.79 2.77 2jz4A4 ASN 299 HD21 -0.03 0.01 0.04 -0.04 7.03 7.01 2jz4A4 ASN 299 HD22 -0.03 0.01 0.03 -0.04 7.74 7.72