============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 40 rings ring int. center anis. iso. PHE 1 1.000 67.887 -26.566 26.046 -99.200 -91.000 PHE 6 1.000 71.539 -13.409 28.669 -99.200 -91.000 TRP 29 1.040 71.513 9.014 27.308 -99.200 -91.000 TRP6 29 1.020 69.399 9.704 28.114 -99.200 -91.000 TYR 35 0.840 78.852 4.917 23.311 -99.200 -91.000 HIS 39 0.900 74.396 3.693 8.520 -99.200 -91.000 TYR 52 0.840 80.893 7.072 6.735 -99.200 -91.000 HIS 62 0.900 69.940 23.001 15.733 -99.200 -91.000 PHE 64 1.000 75.276 14.622 14.725 -99.200 -91.000 HIS 78 0.900 80.386 17.117 16.295 -99.200 -91.000 TYR 99 0.840 78.429 1.176 30.295 -99.200 -91.000 PHE 101 1.000 80.641 0.125 25.381 -99.200 -91.000 PHE 110 1.000 75.061 -11.138 19.334 -99.200 -91.000 TYR 116 0.840 62.271 -2.091 13.467 -99.200 -91.000 TYR 124 0.840 66.454 -11.099 16.687 -99.200 -91.000 HIS 132 0.900 84.351 -13.611 10.876 -99.200 -91.000 PHE 138 1.000 68.933 -6.514 13.299 -99.200 -91.000 PHE 148 1.000 70.599 -7.409 25.570 -99.200 -91.000 TYR 152 0.840 77.390 -12.698 37.946 -99.200 -91.000 PHE 157 1.000 74.896 -2.305 26.320 -99.200 -91.000 TYR 159 0.840 75.492 -7.077 15.537 -99.200 -91.000 HIS 161 0.900 71.696 -4.613 11.493 -99.200 -91.000 HIS 162 0.900 77.494 0.123 12.335 -99.200 -91.000 HIS 170 0.900 70.168 -9.275 9.160 -99.200 -91.000 PHE 179 1.000 80.959 -2.599 9.783 -99.200 -91.000 TYR 180 0.840 81.663 -8.433 16.241 -99.200 -91.000 PHE 183 1.000 80.781 -9.001 6.100 -99.200 -91.000 TRP 205 1.040 70.544 -28.912 20.971 -99.200 -91.000 TRP6 205 1.020 69.879 -30.660 19.522 -99.200 -91.000 TYR 207 0.840 79.102 -32.989 26.527 -99.200 -91.000 TRP 216 1.040 68.065 -40.774 20.318 -99.200 -91.000 TRP6 216 1.020 68.957 -40.903 18.137 -99.200 -91.000 PHE 217 1.000 72.449 -37.871 21.816 -99.200 -91.000 PHE 221 1.000 82.725 -49.200 19.210 -99.200 -91.000 PHE 228 1.000 83.803 -34.204 15.447 -99.200 -91.000 TYR 235 0.840 78.556 -35.965 6.928 -99.200 -91.000 TYR 237 0.840 78.498 -30.508 11.890 -99.200 -91.000 HIS 244 0.900 86.625 -24.439 19.148 -99.200 -91.000 PHE 289 1.000 69.727 -23.462 22.397 -99.200 -91.000 PHE 292 1.000 80.841 -20.090 28.269 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uk4A1 PHE 3 HA 0.02 -0.04 0.18 -0.75 4.62 4.03 1uk4A1 PHE 3 HB2 -0.03 -0.00 0.09 -0.04 3.15 3.17 1uk4A1 PHE 3 HB3 0.03 -0.03 0.17 -0.04 3.06 3.19 1uk4A1 PHE 3 HD2 -0.27 -0.02 -0.00 -0.04 7.28 6.95 1uk4A1 PHE 3 HE2 -0.44 -0.03 -0.09 -0.04 7.38 6.79 1uk4A1 PHE 3 HZ -0.03 -0.04 -0.06 -0.04 7.32 7.16 1uk4A1 ARG 4 H -0.03 0.07 0.07 -0.55 8.46 8.02 1uk4A1 ARG 4 HA 0.12 0.06 0.41 -0.75 4.34 4.17 1uk4A1 ARG 4 HB2 -0.03 -0.02 -0.14 -0.04 1.90 1.68 1uk4A1 ARG 4 HB3 0.02 -0.02 0.08 -0.04 1.80 1.84 1uk4A1 ARG 4 HG2 0.03 0.06 0.07 -0.04 1.67 1.79 1uk4A1 ARG 4 HG3 -0.02 0.00 0.07 -0.04 1.67 1.68 1uk4A1 ARG 4 HD2 0.01 0.01 0.01 -0.04 3.22 3.21 1uk4A1 ARG 4 HD3 -0.01 -0.01 -0.01 -0.04 3.22 3.15 1uk4A1 LYS 5 H 0.08 0.13 0.12 -0.55 8.42 8.20 1uk4A1 LYS 5 HA -0.04 0.11 0.64 -0.75 4.32 4.28 1uk4A1 LYS 5 HB2 -0.09 -0.03 0.23 -0.04 1.87 1.94 1uk4A1 LYS 5 HB3 -0.29 0.01 0.02 -0.04 1.79 1.48 1uk4A1 LYS 5 HG2 -0.57 0.02 -0.05 -0.04 1.46 0.82 1uk4A1 LYS 5 HG3 0.13 0.00 0.04 -0.04 1.46 1.59 1uk4A1 LYS 5 HD2 -0.14 0.03 0.04 -0.04 1.69 1.58 1uk4A1 LYS 5 HD3 -0.32 0.03 -0.04 -0.04 1.68 1.31 1uk4A1 LYS 5 HE2 -0.04 -0.09 -0.06 -0.04 2.99 2.76 1uk4A1 LYS 5 HE3 0.00 0.03 -0.00 -0.04 2.99 2.97 1uk4A1 MET 6 H -0.11 0.21 0.09 -0.55 8.47 8.12 1uk4A1 MET 6 HA -0.10 0.13 0.74 -0.75 4.52 4.53 1uk4A1 MET 6 HB2 -0.16 -0.03 0.03 -0.04 2.15 1.94 1uk4A1 MET 6 HB3 -0.14 0.10 -0.06 -0.04 2.03 1.89 1uk4A1 MET 6 HG2 -0.08 -0.03 -0.21 -0.04 2.63 2.27 1uk4A1 MET 6 HG3 -0.12 0.09 -0.08 -0.04 2.56 2.40 1uk4A1 MET 6 HE3 -0.09 0.00 -0.05 -0.04 2.10 1.93 1uk4A1 ALA 7 H -0.10 0.17 0.13 -0.55 8.40 8.05 1uk4A1 ALA 7 HA -0.23 0.09 0.67 -0.75 4.34 4.11 1uk4A1 ALA 7 HB3 -0.07 -0.01 -0.10 -0.04 1.41 1.19 1uk4A1 PHE 8 H -0.04 0.04 0.07 -0.55 8.34 7.85 1uk4A1 PHE 8 HA 0.01 0.12 0.42 -0.75 4.62 4.40 1uk4A1 PHE 8 HB2 0.02 -0.05 0.01 -0.04 3.15 3.08 1uk4A1 PHE 8 HB3 0.15 0.14 -0.03 -0.04 3.06 3.27 1uk4A1 PHE 8 HD2 -0.10 0.06 0.08 -0.04 7.28 7.28 1uk4A1 PHE 8 HE2 -0.05 0.05 0.09 -0.04 7.38 7.42 1uk4A1 PHE 8 HZ -0.03 0.03 0.07 -0.04 7.32 7.34 1uk4A1 PRO 9 HA 0.10 0.06 0.43 -0.51 4.44 4.51 1uk4A1 PRO 9 HB2 0.09 -0.03 0.05 -0.04 2.28 2.35 1uk4A1 PRO 9 HB3 0.07 0.02 0.09 -0.04 2.02 2.16 1uk4A1 PRO 9 HG2 0.09 0.07 0.07 -0.04 2.03 2.21 1uk4A1 PRO 9 HG3 0.07 0.09 0.07 -0.04 2.03 2.22 1uk4A1 PRO 9 HD2 0.27 0.07 0.17 -0.04 3.68 4.14 1uk4A1 PRO 9 HD3 0.15 0.17 0.17 -0.04 3.65 4.11 1uk4A1 SER 10 H 0.10 0.15 0.12 -0.55 8.46 8.28 1uk4A1 SER 10 HA 0.13 0.24 0.75 -0.75 4.49 4.85 1uk4A1 SER 10 HB2 0.12 -0.02 0.06 -0.04 3.95 4.07 1uk4A1 SER 10 HB3 0.21 0.08 -0.05 -0.04 3.93 4.13 1uk4A1 GLY 11 H 0.03 0.11 -0.17 -0.55 8.43 7.85 1uk4A1 GLY 11 HA2 0.00 0.09 0.34 -0.51 4.01 3.94 1uk4A1 GLY 11 HA3 -0.00 0.09 0.29 -0.51 4.01 3.88 1uk4A1 LYS 12 H -0.06 0.13 -0.16 -0.55 8.42 7.78 1uk4A1 LYS 12 HA -0.06 0.13 0.30 -0.75 4.32 3.94 1uk4A1 LYS 12 HB2 -0.16 -0.02 -0.07 -0.04 1.87 1.59 1uk4A1 LYS 12 HB3 -0.09 0.08 0.03 -0.04 1.79 1.76 1uk4A1 LYS 12 HG2 -0.04 0.04 0.02 -0.04 1.46 1.44 1uk4A1 LYS 12 HG3 -0.04 -0.09 0.00 -0.04 1.46 1.30 1uk4A1 LYS 12 HD2 -0.07 -0.02 -0.08 -0.04 1.69 1.47 1uk4A1 LYS 12 HD3 -0.05 0.05 0.03 -0.04 1.68 1.67 1uk4A1 LYS 12 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.91 1uk4A1 LYS 12 HE3 -0.01 0.07 0.06 -0.04 2.99 3.07 1uk4A1 VAL 13 H -0.20 0.13 -0.53 -0.55 8.24 7.09 1uk4A1 VAL 13 HA -0.07 0.17 0.61 -0.75 4.13 4.09 1uk4A1 VAL 13 HB -0.39 0.07 -0.00 -0.04 2.12 1.76 1uk4A1 VAL 13 HG13 -0.05 0.00 -0.10 -0.04 0.97 0.77 1uk4A1 VAL 13 HG23 -1.35 -0.02 -0.16 -0.04 0.95 -0.63 1uk4A1 GLU 14 H -0.06 0.43 0.02 -0.55 8.60 8.44 1uk4A1 GLU 14 HA 0.01 0.03 0.44 -0.75 4.29 4.01 1uk4A1 GLU 14 HB2 0.00 0.08 0.14 -0.04 2.09 2.27 1uk4A1 GLU 14 HB3 0.02 0.00 0.06 -0.04 1.99 2.03 1uk4A1 GLU 14 HG2 0.03 -0.04 -0.01 -0.04 2.34 2.28 1uk4A1 GLU 14 HG3 0.00 0.48 -0.01 -0.04 2.34 2.77 1uk4A1 GLY 15 H -0.03 0.36 -0.26 -0.55 8.43 7.96 1uk4A1 GLY 15 HA2 0.00 0.04 0.41 -0.51 4.01 3.95 1uk4A1 GLY 15 HA3 -0.04 0.03 0.28 -0.51 4.01 3.78 1uk4A1 CYS 16 H -0.00 0.32 -0.90 -0.55 8.50 7.37 1uk4A1 CYS 16 HA 0.00 0.21 0.95 -0.75 4.58 5.00 1uk4A1 CYS 16 HB2 -0.01 0.09 0.06 -0.04 2.97 3.08 1uk4A1 CYS 16 HB3 -0.05 -0.17 0.13 -0.04 2.97 2.84 1uk4A1 MET 17 H 0.05 0.37 0.05 -0.55 8.47 8.40 1uk4A1 MET 17 HA 0.04 0.29 1.03 -0.75 4.52 5.12 1uk4A1 MET 17 HB2 0.04 0.09 0.21 -0.04 2.15 2.45 1uk4A1 MET 17 HB3 0.03 -0.08 -0.00 -0.04 2.03 1.93 1uk4A1 MET 17 HG2 0.02 0.12 0.08 -0.04 2.63 2.81 1uk4A1 MET 17 HG3 0.03 -0.11 -0.05 -0.04 2.56 2.39 1uk4A1 MET 17 HE3 -0.00 0.00 -0.08 -0.04 2.10 1.98 1uk4A1 VAL 18 H 0.03 0.63 0.48 -0.55 8.24 8.83 1uk4A1 VAL 18 HA 0.03 0.22 1.05 -0.75 4.13 4.67 1uk4A1 VAL 18 HB -0.11 0.08 -0.06 -0.04 2.12 1.99 1uk4A1 VAL 18 HG13 0.07 -0.02 -0.33 -0.04 0.97 0.66 1uk4A1 VAL 18 HG23 -0.07 0.01 -0.28 -0.04 0.95 0.57 1uk4A1 GLN 19 H -0.04 0.87 0.40 -0.55 8.47 9.15 1uk4A1 GLN 19 HA -0.02 0.06 0.77 -0.75 4.36 4.42 1uk4A1 GLN 19 HB2 0.00 0.08 -0.40 -0.04 2.15 1.79 1uk4A1 GLN 19 HB3 -0.02 0.04 0.14 -0.04 2.02 2.14 1uk4A1 GLN 19 HG2 -0.01 0.01 -0.29 -0.04 2.40 2.06 1uk4A1 GLN 19 HG3 0.00 -0.10 -0.13 -0.04 2.39 2.12 1uk4A1 GLN 19 HE21 0.01 -0.04 -0.02 -0.04 6.97 6.88 1uk4A1 GLN 19 HE22 -0.00 -0.01 -0.04 -0.04 7.69 7.60 1uk4A1 VAL 20 H -0.04 0.85 0.35 -0.55 8.24 8.86 1uk4A1 VAL 20 HA -0.06 0.17 0.92 -0.75 4.13 4.41 1uk4A1 VAL 20 HB -0.07 0.04 -0.04 -0.04 2.12 2.01 1uk4A1 VAL 20 HG13 -0.08 -0.02 -0.29 -0.04 0.97 0.55 1uk4A1 VAL 20 HG23 -0.12 -0.01 -0.33 -0.04 0.95 0.46 1uk4A1 THR 21 H -0.00 0.39 0.10 -0.55 8.28 8.22 1uk4A1 THR 21 HA 0.02 0.34 1.18 -0.75 4.39 5.18 1uk4A1 THR 21 HB -0.01 0.01 0.15 -0.04 4.32 4.43 1uk4A1 THR 21 HG23 0.00 -0.00 -0.25 -0.04 1.22 0.93 1uk4A1 CYS 22 H 0.05 0.60 0.16 -0.55 8.50 8.76 1uk4A1 CYS 22 HA -0.01 0.35 1.00 -0.75 4.58 5.16 1uk4A1 CYS 22 HB2 0.31 -0.10 -0.17 -0.04 2.97 2.97 1uk4A1 CYS 22 HB3 0.11 0.18 0.08 -0.04 2.97 3.29 1uk4A1 GLY 23 H -0.04 0.25 0.11 -0.55 8.43 8.21 1uk4A1 GLY 23 HA2 -0.02 0.02 0.35 -0.51 4.01 3.86 1uk4A1 GLY 23 HA3 -0.01 0.02 0.55 -0.51 4.01 4.06 1uk4A1 THR 24 H 0.01 0.15 0.24 -0.55 8.28 8.14 1uk4A1 THR 24 HA 0.01 0.18 0.72 -0.75 4.39 4.54 1uk4A1 THR 24 HB 0.01 -0.03 0.06 -0.04 4.32 4.31 1uk4A1 THR 24 HG23 0.02 -0.00 -0.02 -0.04 1.22 1.18 1uk4A1 THR 25 H 0.03 0.38 -0.11 -0.55 8.28 8.03 1uk4A1 THR 25 HA 0.05 0.08 0.93 -0.75 4.39 4.69 1uk4A1 THR 25 HB 0.06 0.27 0.31 -0.04 4.32 4.92 1uk4A1 THR 25 HG23 0.08 -0.05 -0.02 -0.04 1.22 1.19 1uk4A1 THR 26 H 0.05 0.18 0.26 -0.55 8.28 8.22 1uk4A1 THR 26 HA 0.02 0.40 1.12 -0.75 4.39 5.17 1uk4A1 THR 26 HB 0.04 -0.07 0.06 -0.04 4.32 4.30 1uk4A1 THR 26 HG23 0.02 0.00 -0.10 -0.04 1.22 1.10 1uk4A1 LEU 27 H -0.01 0.70 0.41 -0.55 8.37 8.94 1uk4A1 LEU 27 HA 0.02 0.03 0.60 -0.75 4.35 4.25 1uk4A1 LEU 27 HB2 -0.05 0.18 0.16 -0.04 1.64 1.89 1uk4A1 LEU 27 HB3 0.01 -0.00 0.11 -0.04 1.64 1.71 1uk4A1 LEU 27 HG -0.04 -0.04 -0.29 -0.04 1.64 1.23 1uk4A1 LEU 27 HD13 -0.10 0.05 -0.15 -0.04 0.93 0.69 1uk4A1 LEU 27 HD23 -0.22 -0.02 -0.13 -0.04 0.89 0.49 1uk4A1 ASN 28 H -0.04 0.49 0.25 -0.55 8.53 8.69 1uk4A1 ASN 28 HA -0.03 0.14 0.75 -0.75 4.76 4.87 1uk4A1 ASN 28 HB2 -0.05 -0.01 -0.18 -0.04 2.88 2.60 1uk4A1 ASN 28 HB3 -0.03 0.04 -0.01 -0.04 2.79 2.74 1uk4A1 ASN 28 HD21 -0.09 0.47 0.17 -0.04 7.03 7.53 1uk4A1 ASN 28 HD22 -0.05 0.11 -0.48 -0.04 7.74 7.27 1uk4A1 GLY 29 H -0.03 0.61 0.46 -0.55 8.43 8.93 1uk4A1 GLY 29 HA2 -0.08 0.23 0.98 -0.51 4.01 4.64 1uk4A1 GLY 29 HA3 -0.07 -0.04 0.23 -0.51 4.01 3.62 1uk4A1 LEU 30 H -0.02 0.61 0.36 -0.55 8.37 8.77 1uk4A1 LEU 30 HA -0.01 0.37 1.04 -0.75 4.35 5.00 1uk4A1 LEU 30 HB2 -0.17 0.02 0.06 -0.04 1.64 1.51 1uk4A1 LEU 30 HB3 -0.10 -0.13 0.21 -0.04 1.64 1.59 1uk4A1 LEU 30 HG -0.31 0.03 -0.21 -0.04 1.64 1.10 1uk4A1 LEU 30 HD13 -0.23 0.04 -0.03 -0.04 0.93 0.66 1uk4A1 LEU 30 HD23 -1.06 -0.03 -0.05 -0.04 0.89 -0.29 1uk4A1 TRP 31 H 0.18 0.84 0.30 -0.55 7.97 8.74 1uk4A1 TRP 31 HA -0.04 0.29 0.99 -0.75 4.62 5.11 1uk4A1 TRP 31 HB2 -0.05 -0.06 -0.12 -0.04 3.23 2.95 1uk4A1 TRP 31 HB3 -0.05 0.05 0.12 -0.04 3.23 3.31 1uk4A1 TRP 31 HD1 -0.05 0.21 -0.23 -0.04 7.22 7.10 1uk4A1 TRP 31 HE1 -0.03 0.25 0.10 -0.04 10.20 10.48 1uk4A1 TRP 31 HE3 -0.03 0.08 -0.14 -0.04 7.59 7.46 1uk4A1 TRP 31 HZ2 -0.02 0.02 -0.44 -0.04 7.44 6.97 1uk4A1 TRP 31 HZ3 -0.02 -0.00 -0.09 -0.04 7.13 6.98 1uk4A1 TRP 31 HH2 -0.01 -0.03 -0.15 -0.04 7.19 6.95 1uk4A1 LEU 32 H 0.21 0.48 0.22 -0.55 8.37 8.73 1uk4A1 LEU 32 HA -0.23 0.14 0.95 -0.75 4.35 4.46 1uk4A1 LEU 32 HB2 0.01 -0.03 0.10 -0.04 1.64 1.68 1uk4A1 LEU 32 HB3 -0.48 -0.02 0.00 -0.04 1.64 1.10 1uk4A1 LEU 32 HG -0.29 -0.03 -0.33 -0.04 1.64 0.95 1uk4A1 LEU 32 HD13 -0.90 -0.02 -0.07 -0.04 0.93 -0.10 1uk4A1 LEU 32 HD23 -0.42 0.04 -0.01 -0.04 0.89 0.46 1uk4A1 ASP 33 H -0.22 0.20 0.18 -0.55 8.40 8.01 1uk4A1 ASP 33 HA -0.08 0.06 0.37 -0.75 4.63 4.22 1uk4A1 ASP 33 HB2 0.08 0.23 0.11 -0.04 2.71 3.09 1uk4A1 ASP 33 HB3 0.04 -0.08 0.23 -0.04 2.70 2.85 1uk4A1 ASP 34 H 0.08 0.12 0.15 -0.55 8.40 8.20 1uk4A1 ASP 34 HA 0.28 0.34 0.65 -0.75 4.63 5.15 1uk4A1 ASP 34 HB2 0.08 0.19 0.19 -0.04 2.71 3.13 1uk4A1 ASP 34 HB3 0.09 -0.07 -0.06 -0.04 2.70 2.61 1uk4A1 THR 35 H 0.21 0.43 -0.49 -0.55 8.28 7.89 1uk4A1 THR 35 HA -0.07 0.28 0.88 -0.75 4.39 4.73 1uk4A1 THR 35 HB -0.05 0.05 -0.02 -0.04 4.32 4.27 1uk4A1 THR 35 HG23 -0.61 -0.01 -0.23 -0.04 1.22 0.33 1uk4A1 VAL 36 H -0.24 0.54 0.24 -0.55 8.24 8.23 1uk4A1 VAL 36 HA 0.04 0.37 0.92 -0.75 4.13 4.70 1uk4A1 VAL 36 HB -0.22 -0.01 0.03 -0.04 2.12 1.89 1uk4A1 VAL 36 HG13 -0.14 -0.02 -0.35 -0.04 0.97 0.42 1uk4A1 VAL 36 HG23 -0.28 -0.01 -0.30 -0.04 0.95 0.32 1uk4A1 TYR 37 H 0.17 0.60 0.34 -0.55 8.29 8.85 1uk4A1 TYR 37 HA -0.12 0.38 1.03 -0.75 4.56 5.09 1uk4A1 TYR 37 HB2 -0.17 -0.03 0.12 -0.04 3.06 2.93 1uk4A1 TYR 37 HB3 -0.15 -0.05 0.02 -0.04 2.98 2.76 1uk4A1 TYR 37 HD2 -0.06 0.13 -0.03 -0.04 7.15 7.15 1uk4A1 TYR 37 HE2 0.09 0.01 -0.08 -0.04 6.85 6.83 1uk4A1 CYS 38 H -0.09 0.39 0.34 -0.55 8.50 8.59 1uk4A1 CYS 38 HA -0.15 0.15 0.61 -0.75 4.58 4.43 1uk4A1 CYS 38 HB2 -0.16 0.15 0.08 -0.04 2.97 3.00 1uk4A1 CYS 38 HB3 -0.14 0.01 -0.22 -0.04 2.97 2.58 1uk4A1 PRO 39 HA -0.16 0.09 0.52 -0.51 4.44 4.38 1uk4A1 PRO 39 HB2 -0.76 -0.01 -0.01 -0.04 2.28 1.46 1uk4A1 PRO 39 HB3 -0.58 -0.00 0.09 -0.04 2.02 1.48 1uk4A1 PRO 39 HG2 -0.45 0.05 0.04 -0.04 2.03 1.62 1uk4A1 PRO 39 HG3 -0.81 0.01 0.01 -0.04 2.03 1.20 1uk4A1 PRO 39 HD2 -0.28 0.17 0.11 -0.04 3.68 3.64 1uk4A1 PRO 39 HD3 -0.27 0.19 0.21 -0.04 3.65 3.74 1uk4A1 ARG 40 H -0.07 0.63 0.32 -0.55 8.46 8.79 1uk4A1 ARG 40 HA -0.12 0.11 0.30 -0.75 4.34 3.87 1uk4A1 ARG 40 HB2 -0.22 -0.04 -0.08 -0.04 1.90 1.52 1uk4A1 ARG 40 HB3 -0.17 0.09 -0.37 -0.04 1.80 1.31 1uk4A1 ARG 40 HG2 -0.27 0.10 0.12 -0.04 1.67 1.58 1uk4A1 ARG 40 HG3 -0.95 -0.04 -0.21 -0.04 1.67 0.42 1uk4A1 ARG 40 HD2 -0.54 -0.09 -0.09 -0.04 3.22 2.46 1uk4A1 ARG 40 HD3 -0.25 0.20 0.02 -0.04 3.22 3.15 1uk4A1 HIS 41 H -0.06 0.11 -0.24 -0.55 8.41 7.68 1uk4A1 HIS 41 HA 0.31 0.06 0.26 -0.75 4.63 4.50 1uk4A1 HIS 41 HB2 0.21 -0.03 0.11 -0.04 3.26 3.52 1uk4A1 HIS 41 HB3 0.19 0.04 0.09 -0.04 3.20 3.47 1uk4A1 HIS 41 HD2 0.19 -0.05 0.01 -0.04 6.97 7.07 1uk4A1 HIS 41 HE1 -0.01 -0.01 -0.01 -0.04 7.75 7.68 1uk4A1 VAL 42 H -0.10 0.31 -1.15 -0.55 8.24 6.75 1uk4A1 VAL 42 HA -0.01 0.06 0.42 -0.75 4.13 3.84 1uk4A1 VAL 42 HB -0.14 0.08 -0.07 -0.04 2.12 1.95 1uk4A1 VAL 42 HG13 0.02 0.01 -0.18 -0.04 0.97 0.77 1uk4A1 VAL 42 HG23 0.02 -0.02 -0.16 -0.04 0.95 0.75 1uk4A1 ILE 43 H 0.14 0.38 -0.17 -0.55 8.25 8.06 1uk4A1 ILE 43 HA 0.12 0.18 0.53 -0.75 4.18 4.26 1uk4A1 ILE 43 HB 0.13 0.02 0.09 -0.04 1.89 2.09 1uk4A1 ILE 43 HG12 0.22 0.29 0.02 -0.04 1.49 1.98 1uk4A1 ILE 43 HG13 0.24 -0.09 -0.24 -0.04 1.21 1.08 1uk4A1 ILE 43 HG23 0.33 0.00 -0.09 -0.04 0.93 1.13 1uk4A1 ILE 43 HD13 0.23 -0.03 -0.17 -0.04 0.88 0.87 1uk4A1 CYS 44 H 0.14 0.33 -0.81 -0.55 8.50 7.61 1uk4A1 CYS 44 HA 0.08 0.18 0.88 -0.75 4.58 4.96 1uk4A1 CYS 44 HB2 0.20 0.27 -0.01 -0.04 2.97 3.39 1uk4A1 CYS 44 HB3 0.09 -0.24 -0.01 -0.04 2.97 2.77 1uk4A1 THR 45 H 0.04 0.03 -0.06 -0.55 8.28 7.74 1uk4A1 THR 45 HA 0.05 0.24 0.72 -0.75 4.39 4.64 1uk4A1 THR 45 HB 0.02 0.01 0.14 -0.04 4.32 4.46 1uk4A1 THR 45 HG23 0.03 0.03 -0.18 -0.04 1.22 1.05 1uk4A1 ALA 46 H 0.04 0.25 -0.03 -0.55 8.40 8.11 1uk4A1 ALA 46 HA 0.01 0.08 0.39 -0.75 4.34 4.07 1uk4A1 ALA 46 HB3 0.01 0.07 0.01 -0.04 1.41 1.46 1uk4A1 GLU 47 H 0.00 0.36 0.38 -0.55 8.60 8.79 1uk4A1 GLU 47 HA -0.01 0.04 0.33 -0.75 4.29 3.89 1uk4A1 GLU 47 HB2 -0.00 0.08 0.21 -0.04 2.09 2.35 1uk4A1 GLU 47 HB3 -0.01 0.02 -0.04 -0.04 1.99 1.92 1uk4A1 GLU 47 HG2 -0.00 -0.01 0.09 -0.04 2.34 2.38 1uk4A1 GLU 47 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1uk4A1 ASP 48 H -0.00 0.05 -0.55 -0.55 8.40 7.34 1uk4A1 ASP 48 HA -0.04 0.08 0.36 -0.75 4.63 4.28 1uk4A1 ASP 48 HB2 -0.01 -0.15 -0.00 -0.04 2.71 2.51 1uk4A1 ASP 48 HB3 -0.07 0.01 -0.05 -0.04 2.70 2.55 1uk4A1 MET 49 H -0.01 0.10 -0.17 -0.55 8.47 7.85 1uk4A1 MET 49 HA -0.03 0.01 0.32 -0.75 4.52 4.07 1uk4A1 MET 49 HB2 -0.01 0.18 0.09 -0.04 2.15 2.37 1uk4A1 MET 49 HB3 -0.01 -0.03 -0.07 -0.04 2.03 1.88 1uk4A1 MET 49 HG2 0.03 -0.18 0.08 -0.04 2.63 2.51 1uk4A1 MET 49 HG3 0.00 -0.07 0.08 -0.04 2.56 2.54 1uk4A1 MET 49 HE3 0.19 0.00 0.02 -0.04 2.10 2.26 1uk4A1 LEU 50 H -0.02 0.26 -0.41 -0.55 8.37 7.64 1uk4A1 LEU 50 HA -0.02 0.04 0.45 -0.75 4.35 4.07 1uk4A1 LEU 50 HB2 -0.02 0.20 0.10 -0.04 1.64 1.88 1uk4A1 LEU 50 HB3 -0.02 -0.02 -0.03 -0.04 1.64 1.53 1uk4A1 LEU 50 HG -0.01 -0.03 0.04 -0.04 1.64 1.60 1uk4A1 LEU 50 HD13 -0.01 0.02 0.09 -0.04 0.93 0.98 1uk4A1 LEU 50 HD23 -0.01 -0.02 -0.01 -0.04 0.89 0.82 1uk4A1 ASN 51 H -0.06 0.51 -0.29 -0.55 8.53 8.15 1uk4A1 ASN 51 HA -0.05 0.01 0.37 -0.75 4.76 4.34 1uk4A1 ASN 51 HB2 -0.03 0.19 0.01 -0.04 2.88 3.01 1uk4A1 ASN 51 HB3 -0.04 -0.06 -0.01 -0.04 2.79 2.64 1uk4A1 ASN 51 HD21 -0.02 -0.05 0.00 -0.04 7.03 6.93 1uk4A1 ASN 51 HD22 -0.02 -0.00 0.01 -0.04 7.74 7.69 1uk4A1 PRO 52 HA -0.15 0.03 0.51 -0.51 4.44 4.32 1uk4A1 PRO 52 HB2 -0.47 -0.01 -0.22 -0.04 2.28 1.54 1uk4A1 PRO 52 HB3 -0.19 -0.15 -0.31 -0.04 2.02 1.33 1uk4A1 PRO 52 HG2 -0.97 -0.06 -0.01 -0.04 2.03 0.96 1uk4A1 PRO 52 HG3 -0.32 -0.00 -0.14 -0.04 2.03 1.53 1uk4A1 PRO 52 HD2 -0.13 0.06 0.07 -0.04 3.68 3.64 1uk4A1 PRO 52 HD3 -0.11 0.07 -0.01 -0.04 3.65 3.56 1uk4A1 ASN 53 H -0.11 0.20 0.09 -0.55 8.53 8.16 1uk4A1 ASN 53 HA -0.06 0.14 0.67 -0.75 4.76 4.76 1uk4A1 ASN 53 HB2 -0.03 0.13 0.10 -0.04 2.88 3.03 1uk4A1 ASN 53 HB3 -0.03 -0.00 0.20 -0.04 2.79 2.92 1uk4A1 ASN 53 HD21 0.01 0.00 0.00 -0.04 7.03 7.01 1uk4A1 ASN 53 HD22 -0.00 0.09 0.01 -0.04 7.74 7.80 1uk4A1 TYR 54 H -0.06 0.37 -0.06 -0.55 8.29 7.99 1uk4A1 TYR 54 HA 0.04 0.10 0.23 -0.75 4.56 4.18 1uk4A1 TYR 54 HB2 0.04 -0.06 0.07 -0.04 3.06 3.07 1uk4A1 TYR 54 HB3 0.05 0.07 -0.12 -0.04 2.98 2.93 1uk4A1 TYR 54 HD2 0.06 -0.00 -0.10 -0.04 7.15 7.07 1uk4A1 TYR 54 HE2 0.09 -0.03 -0.13 -0.04 6.85 6.75 1uk4A1 GLU 55 H 0.15 0.13 -0.08 -0.55 8.60 8.25 1uk4A1 GLU 55 HA 0.07 0.09 0.32 -0.75 4.29 4.02 1uk4A1 GLU 55 HB2 0.04 -0.05 0.03 -0.04 2.09 2.08 1uk4A1 GLU 55 HB3 0.04 0.07 0.01 -0.04 1.99 2.07 1uk4A1 GLU 55 HG2 0.04 0.05 0.03 -0.04 2.34 2.42 1uk4A1 GLU 55 HG3 0.06 0.04 0.05 -0.04 2.34 2.45 1uk4A1 ASP 56 H 0.04 0.09 -0.39 -0.55 8.40 7.59 1uk4A1 ASP 56 HA 0.03 0.08 0.50 -0.75 4.63 4.48 1uk4A1 ASP 56 HB2 0.01 -0.06 0.06 -0.04 2.71 2.68 1uk4A1 ASP 56 HB3 0.01 0.09 0.03 -0.04 2.70 2.79 1uk4A1 LEU 57 H 0.05 0.42 -0.12 -0.55 8.37 8.18 1uk4A1 LEU 57 HA 0.03 0.06 0.56 -0.75 4.35 4.25 1uk4A1 LEU 57 HB2 0.01 0.11 0.03 -0.04 1.64 1.75 1uk4A1 LEU 57 HB3 0.10 0.03 -0.05 -0.04 1.64 1.67 1uk4A1 LEU 57 HG 0.00 -0.04 0.02 -0.04 1.64 1.58 1uk4A1 LEU 57 HD13 -0.03 -0.04 -0.09 -0.04 0.93 0.72 1uk4A1 LEU 57 HD23 0.04 0.03 0.07 -0.04 0.89 1.00 1uk4A1 LEU 58 H 0.09 0.42 -0.25 -0.55 8.37 8.08 1uk4A1 LEU 58 HA 0.14 0.10 0.57 -0.75 4.35 4.40 1uk4A1 LEU 58 HB2 0.13 -0.03 -0.06 -0.04 1.64 1.64 1uk4A1 LEU 58 HB3 0.08 0.14 0.05 -0.04 1.64 1.87 1uk4A1 LEU 58 HG 0.09 0.03 -0.20 -0.04 1.64 1.52 1uk4A1 LEU 58 HD13 0.28 -0.01 -0.11 -0.04 0.93 1.05 1uk4A1 LEU 58 HD23 -0.00 -0.02 -0.17 -0.04 0.89 0.65 1uk4A1 ILE 59 H 0.05 0.23 -0.10 -0.55 8.25 7.89 1uk4A1 ILE 59 HA 0.05 0.05 0.37 -0.75 4.18 3.90 1uk4A1 ILE 59 HB 0.03 0.11 0.07 -0.04 1.89 2.06 1uk4A1 ILE 59 HG12 0.03 0.24 0.29 -0.04 1.49 2.01 1uk4A1 ILE 59 HG13 0.02 -0.09 0.04 -0.04 1.21 1.14 1uk4A1 ILE 59 HG23 0.02 -0.02 0.00 -0.04 0.93 0.90 1uk4A1 ILE 59 HD13 0.02 -0.04 0.02 -0.04 0.88 0.83 1uk4A1 ARG 60 H 0.04 0.14 -0.62 -0.55 8.46 7.46 1uk4A1 ARG 60 HA 0.01 0.09 0.57 -0.75 4.34 4.26 1uk4A1 ARG 60 HB2 0.01 0.11 -0.01 -0.04 1.90 1.97 1uk4A1 ARG 60 HB3 -0.00 -0.05 0.07 -0.04 1.80 1.78 1uk4A1 ARG 60 HG2 0.01 -0.02 -0.01 -0.04 1.67 1.60 1uk4A1 ARG 60 HG3 0.01 0.05 -0.02 -0.04 1.67 1.68 1uk4A1 ARG 60 HD2 -0.00 -0.02 0.01 -0.04 3.22 3.17 1uk4A1 ARG 60 HD3 0.00 -0.05 -0.00 -0.04 3.22 3.13 1uk4A1 LYS 61 H 0.06 0.53 -0.43 -0.55 8.42 8.03 1uk4A1 LYS 61 HA -0.10 0.06 0.74 -0.75 4.32 4.27 1uk4A1 LYS 61 HB2 0.13 0.16 0.12 -0.04 1.87 2.23 1uk4A1 LYS 61 HB3 -0.28 -0.06 -0.02 -0.04 1.79 1.39 1uk4A1 LYS 61 HG2 0.01 0.16 0.06 -0.04 1.46 1.64 1uk4A1 LYS 61 HG3 0.03 -0.06 0.01 -0.04 1.46 1.40 1uk4A1 LYS 61 HD2 -0.34 -0.02 -0.01 -0.04 1.69 1.28 1uk4A1 LYS 61 HD3 -0.14 0.01 -0.03 -0.04 1.68 1.47 1uk4A1 LYS 61 HE2 -0.03 -0.00 -0.02 -0.04 2.99 2.90 1uk4A1 LYS 61 HE3 -0.07 -0.05 -0.04 -0.04 2.99 2.78 1uk4A1 SER 62 H -0.24 0.16 0.21 -0.55 8.46 8.04 1uk4A1 SER 62 HA -0.17 0.25 0.82 -0.75 4.49 4.64 1uk4A1 SER 62 HB2 -0.05 -0.01 0.11 -0.04 3.95 3.95 1uk4A1 SER 62 HB3 -0.06 0.14 -0.11 -0.04 3.93 3.87 1uk4A1 ASN 63 H -0.17 0.20 0.11 -0.55 8.53 8.12 1uk4A1 ASN 63 HA -0.01 0.08 0.30 -0.75 4.76 4.37 1uk4A1 ASN 63 HB2 -0.01 -0.03 0.10 -0.04 2.88 2.90 1uk4A1 ASN 63 HB3 -0.00 0.32 0.01 -0.04 2.79 3.08 1uk4A1 ASN 63 HD21 0.05 0.04 -0.25 -0.04 7.03 6.83 1uk4A1 ASN 63 HD22 0.01 0.07 -0.03 -0.04 7.74 7.75 1uk4A1 HIS 64 H 0.02 0.02 -0.29 -0.55 8.41 7.62 1uk4A1 HIS 64 HA -0.05 0.18 0.54 -0.75 4.63 4.54 1uk4A1 HIS 64 HB2 -0.06 -0.03 0.08 -0.04 3.26 3.22 1uk4A1 HIS 64 HB3 -0.08 -0.02 -0.01 -0.04 3.20 3.04 1uk4A1 HIS 64 HD2 -0.03 -0.02 0.03 -0.04 6.97 6.90 1uk4A1 HIS 64 HE1 -0.04 -0.01 -0.00 -0.04 7.75 7.66 1uk4A1 SER 65 H -0.21 0.65 -0.31 -0.55 8.46 8.04 1uk4A1 SER 65 HA -0.16 0.01 0.47 -0.75 4.49 4.06 1uk4A1 SER 65 HB2 -0.82 0.19 0.12 -0.04 3.95 3.40 1uk4A1 SER 65 HB3 -0.48 -0.03 0.12 -0.04 3.93 3.50 1uk4A1 PHE 66 H -0.17 0.35 -0.43 -0.55 8.34 7.54 1uk4A1 PHE 66 HA -0.09 0.22 0.94 -0.75 4.62 4.94 1uk4A1 PHE 66 HB2 -0.12 0.08 0.12 -0.04 3.15 3.19 1uk4A1 PHE 66 HB3 -0.10 -0.05 -0.12 -0.04 3.06 2.75 1uk4A1 PHE 66 HD2 -0.11 0.02 -0.15 -0.04 7.28 7.00 1uk4A1 PHE 66 HE2 -0.05 -0.03 -0.22 -0.04 7.38 7.04 1uk4A1 PHE 66 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.19 1uk4A1 LEU 67 H 0.04 0.71 0.25 -0.55 8.37 8.82 1uk4A1 LEU 67 HA -0.09 0.16 0.97 -0.75 4.35 4.63 1uk4A1 LEU 67 HB2 -0.10 0.01 0.00 -0.04 1.64 1.51 1uk4A1 LEU 67 HB3 -0.04 0.08 0.25 -0.04 1.64 1.88 1uk4A1 LEU 67 HG -0.06 0.00 -0.21 -0.04 1.64 1.34 1uk4A1 LEU 67 HD13 -0.08 -0.00 -0.05 -0.04 0.93 0.76 1uk4A1 LEU 67 HD23 -0.04 -0.01 -0.03 -0.04 0.89 0.77 1uk4A1 VAL 68 H -0.10 0.25 0.07 -0.55 8.24 7.91 1uk4A1 VAL 68 HA -0.12 0.21 0.78 -0.75 4.13 4.25 1uk4A1 VAL 68 HB -0.23 0.11 0.11 -0.04 2.12 2.07 1uk4A1 VAL 68 HG13 -0.33 -0.01 -0.24 -0.04 0.97 0.35 1uk4A1 VAL 68 HG23 -0.17 -0.01 -0.12 -0.04 0.95 0.61 1uk4A1 GLN 69 H -0.11 0.76 0.38 -0.55 8.47 8.95 1uk4A1 GLN 69 HA -0.12 0.12 1.02 -0.75 4.36 4.62 1uk4A1 GLN 69 HB2 -0.05 0.01 0.01 -0.04 2.15 2.08 1uk4A1 GLN 69 HB3 -0.04 0.06 -0.11 -0.04 2.02 1.90 1uk4A1 GLN 69 HG2 -0.05 0.21 -0.15 -0.04 2.40 2.38 1uk4A1 GLN 69 HG3 -0.06 -0.05 -0.27 -0.04 2.39 1.97 1uk4A1 GLN 69 HE21 -0.01 -0.11 -0.04 -0.04 6.97 6.77 1uk4A1 GLN 69 HE22 -0.02 0.22 -0.07 -0.04 7.69 7.77 1uk4A1 ALA 70 H -0.09 0.53 0.01 -0.55 8.40 8.30 1uk4A1 ALA 70 HA 0.02 0.16 0.88 -0.75 4.34 4.65 1uk4A1 ALA 70 HB3 0.04 -0.01 -0.03 -0.04 1.41 1.37 1uk4A1 GLY 71 H 0.03 0.21 0.09 -0.55 8.43 8.22 1uk4A1 GLY 71 HA2 0.03 0.05 0.32 -0.51 4.01 3.90 1uk4A1 GLY 71 HA3 0.04 -0.02 0.55 -0.51 4.01 4.07 1uk4A1 ASN 72 H 0.02 0.03 0.22 -0.55 8.53 8.26 1uk4A1 ASN 72 HA 0.00 0.17 0.64 -0.75 4.76 4.82 1uk4A1 ASN 72 HB2 0.01 0.00 0.03 -0.04 2.88 2.88 1uk4A1 ASN 72 HB3 0.01 -0.01 0.05 -0.04 2.79 2.80 1uk4A1 ASN 72 HD21 0.01 -0.01 -0.00 -0.04 7.03 6.98 1uk4A1 ASN 72 HD22 0.01 0.01 -0.04 -0.04 7.74 7.67 1uk4A1 VAL 73 H 0.01 -0.01 0.11 -0.55 8.24 7.80 1uk4A1 VAL 73 HA -0.01 -0.02 0.37 -0.75 4.13 3.72 1uk4A1 VAL 73 HB 0.02 0.14 0.05 -0.04 2.12 2.28 1uk4A1 VAL 73 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1uk4A1 VAL 73 HG23 0.03 -0.04 0.09 -0.04 0.95 1.00 1uk4A1 GLN 74 H -0.03 0.09 0.19 -0.55 8.47 8.17 1uk4A1 GLN 74 HA -0.09 0.26 0.96 -0.75 4.36 4.74 1uk4A1 GLN 74 HB2 -0.04 0.04 0.03 -0.04 2.15 2.14 1uk4A1 GLN 74 HB3 -0.05 -0.10 0.09 -0.04 2.02 1.93 1uk4A1 GLN 74 HG2 -0.09 -0.00 -0.24 -0.04 2.40 2.03 1uk4A1 GLN 74 HG3 -0.08 0.12 -0.01 -0.04 2.39 2.38 1uk4A1 GLN 74 HE21 -0.08 -0.03 -0.03 -0.04 6.97 6.80 1uk4A1 GLN 74 HE22 -0.09 -0.00 -0.10 -0.04 7.69 7.46 1uk4A1 LEU 75 H -0.18 0.68 0.18 -0.55 8.37 8.51 1uk4A1 LEU 75 HA -0.17 0.06 0.74 -0.75 4.35 4.23 1uk4A1 LEU 75 HB2 -0.41 0.05 -0.10 -0.04 1.64 1.15 1uk4A1 LEU 75 HB3 -0.40 -0.02 -0.14 -0.04 1.64 1.04 1uk4A1 LEU 75 HG -0.59 -0.01 -0.21 -0.04 1.64 0.79 1uk4A1 LEU 75 HD13 -2.15 0.01 -0.21 -0.04 0.93 -1.46 1uk4A1 LEU 75 HD23 -0.22 -0.01 -0.11 -0.04 0.89 0.51 1uk4A1 ARG 76 H -0.08 0.15 0.12 -0.55 8.46 8.09 1uk4A1 ARG 76 HA -0.07 0.10 0.49 -0.75 4.34 4.10 1uk4A1 ARG 76 HB2 -0.03 0.04 0.08 -0.04 1.90 1.94 1uk4A1 ARG 76 HB3 -0.03 -0.06 0.16 -0.04 1.80 1.83 1uk4A1 ARG 76 HG2 -0.02 -0.08 -0.27 -0.04 1.67 1.26 1uk4A1 ARG 76 HG3 -0.02 0.10 -0.12 -0.04 1.67 1.59 1uk4A1 ARG 76 HD2 -0.00 0.01 -0.02 -0.04 3.22 3.18 1uk4A1 ARG 76 HD3 -0.01 -0.01 -0.00 -0.04 3.22 3.16 1uk4A1 VAL 77 H -0.06 0.23 0.26 -0.55 8.24 8.12 1uk4A1 VAL 77 HA -0.07 0.20 0.85 -0.75 4.13 4.35 1uk4A1 VAL 77 HB -0.08 0.02 0.08 -0.04 2.12 2.10 1uk4A1 VAL 77 HG13 -0.01 -0.01 0.24 -0.04 0.97 1.15 1uk4A1 VAL 77 HG23 0.02 -0.02 -0.05 -0.04 0.95 0.85 1uk4A1 ILE 78 H -0.02 0.46 0.09 -0.55 8.25 8.23 1uk4A1 ILE 78 HA 0.01 0.16 0.87 -0.75 4.18 4.46 1uk4A1 ILE 78 HB 0.01 -0.02 0.12 -0.04 1.89 1.96 1uk4A1 ILE 78 HG12 -0.01 0.03 -0.43 -0.04 1.49 1.04 1uk4A1 ILE 78 HG13 0.01 -0.01 -0.24 -0.04 1.21 0.92 1uk4A1 ILE 78 HG23 -0.00 0.02 -0.23 -0.04 0.93 0.68 1uk4A1 ILE 78 HD13 0.01 0.01 -0.20 -0.04 0.88 0.65 1uk4A1 GLY 79 H 0.02 0.26 -0.04 -0.55 8.43 8.12 1uk4A1 GLY 79 HA2 0.14 0.03 0.39 -0.51 4.01 4.06 1uk4A1 GLY 79 HA3 0.05 0.10 0.48 -0.51 4.01 4.13 1uk4A1 HIS 80 H 0.27 0.26 0.18 -0.55 8.41 8.58 1uk4A1 HIS 80 HA -0.09 0.31 0.81 -0.75 4.63 4.91 1uk4A1 HIS 80 HB2 -0.03 0.05 -0.03 -0.04 3.26 3.21 1uk4A1 HIS 80 HB3 0.04 0.04 -0.23 -0.04 3.20 3.01 1uk4A1 HIS 80 HD2 0.32 0.02 -0.21 -0.04 6.97 7.05 1uk4A1 HIS 80 HE1 0.05 -0.00 0.02 -0.04 7.75 7.78 1uk4A1 SER 81 H -0.07 0.50 0.29 -0.55 8.46 8.64 1uk4A1 SER 81 HA -0.17 0.16 0.71 -0.75 4.49 4.44 1uk4A1 SER 81 HB2 -0.06 -0.03 0.14 -0.04 3.95 3.96 1uk4A1 SER 81 HB3 -0.07 0.04 -0.10 -0.04 3.93 3.76 1uk4A1 MET 82 H -0.06 0.24 0.19 -0.55 8.47 8.29 1uk4A1 MET 82 HA -0.06 0.26 0.99 -0.75 4.52 4.97 1uk4A1 MET 82 HB2 -0.02 -0.01 -0.12 -0.04 2.15 1.96 1uk4A1 MET 82 HB3 -0.02 -0.07 0.07 -0.04 2.03 1.97 1uk4A1 MET 82 HG2 -0.04 0.07 -0.15 -0.04 2.63 2.47 1uk4A1 MET 82 HG3 -0.06 0.16 -0.01 -0.04 2.56 2.61 1uk4A1 MET 82 HE3 0.03 -0.02 -0.03 -0.04 2.10 2.04 1uk4A1 GLN 83 H -0.04 0.63 -0.03 -0.55 8.47 8.49 1uk4A1 GLN 83 HA -0.01 0.11 0.82 -0.75 4.36 4.52 1uk4A1 GLN 83 HB2 0.01 0.01 -0.16 -0.04 2.15 1.96 1uk4A1 GLN 83 HB3 0.01 -0.05 -0.05 -0.04 2.02 1.89 1uk4A1 GLN 83 HG2 -0.01 0.21 -0.14 -0.04 2.40 2.42 1uk4A1 GLN 83 HG3 0.01 -0.02 0.00 -0.04 2.39 2.33 1uk4A1 GLN 83 HE21 0.08 -0.00 -0.02 -0.04 6.97 6.99 1uk4A1 GLN 83 HE22 0.03 -0.01 -0.01 -0.04 7.69 7.66 1uk4A1 ASN 84 H -0.02 0.14 0.03 -0.55 8.53 8.13 1uk4A1 ASN 84 HA -0.02 0.02 0.32 -0.75 4.76 4.33 1uk4A1 ASN 84 HB2 -0.07 0.12 0.14 -0.04 2.88 3.03 1uk4A1 ASN 84 HB3 -0.04 0.00 0.06 -0.04 2.79 2.77 1uk4A1 ASN 84 HD21 -0.03 -0.09 -0.05 -0.04 7.03 6.83 1uk4A1 ASN 84 HD22 -0.05 0.72 0.03 -0.04 7.74 8.40 1uk4A1 CYS 85 H -0.09 0.35 0.27 -0.55 8.50 8.48 1uk4A1 CYS 85 HA -0.11 0.10 0.63 -0.75 4.58 4.45 1uk4A1 CYS 85 HB2 -0.29 0.39 0.26 -0.04 2.97 3.29 1uk4A1 CYS 85 HB3 -0.19 -0.13 0.22 -0.04 2.97 2.83 1uk4A1 LEU 86 H -0.07 0.69 -0.28 -0.55 8.37 8.17 1uk4A1 LEU 86 HA -0.05 0.14 1.03 -0.75 4.35 4.72 1uk4A1 LEU 86 HB2 -0.03 0.12 -0.12 -0.04 1.64 1.57 1uk4A1 LEU 86 HB3 0.00 0.04 -0.09 -0.04 1.64 1.55 1uk4A1 LEU 86 HG -0.08 -0.14 -0.19 -0.04 1.64 1.18 1uk4A1 LEU 86 HD13 -0.10 0.01 -0.28 -0.04 0.93 0.52 1uk4A1 LEU 86 HD23 -0.05 0.01 -0.22 -0.04 0.89 0.59 1uk4A1 LEU 87 H -0.09 0.49 0.25 -0.55 8.37 8.48 1uk4A1 LEU 87 HA -0.10 0.20 0.95 -0.75 4.35 4.66 1uk4A1 LEU 87 HB2 -0.13 -0.07 -0.17 -0.04 1.64 1.23 1uk4A1 LEU 87 HB3 -0.19 0.01 0.01 -0.04 1.64 1.42 1uk4A1 LEU 87 HG -0.29 -0.00 -0.19 -0.04 1.64 1.13 1uk4A1 LEU 87 HD13 -0.02 0.08 -0.02 -0.04 0.93 0.92 1uk4A1 LEU 87 HD23 -0.32 -0.00 -0.14 -0.04 0.89 0.39 1uk4A1 ARG 88 H -0.12 0.45 0.07 -0.55 8.46 8.31 1uk4A1 ARG 88 HA -0.33 0.28 0.91 -0.75 4.34 4.44 1uk4A1 ARG 88 HB2 -0.11 -0.09 0.01 -0.04 1.90 1.68 1uk4A1 ARG 88 HB3 -0.22 0.03 -0.10 -0.04 1.80 1.47 1uk4A1 ARG 88 HG2 -0.11 0.07 -0.18 -0.04 1.67 1.41 1uk4A1 ARG 88 HG3 -0.03 -0.10 -0.38 -0.04 1.67 1.12 1uk4A1 ARG 88 HD2 0.07 -0.01 -0.17 -0.04 3.22 3.07 1uk4A1 ARG 88 HD3 -0.01 -0.03 -0.19 -0.04 3.22 2.95 1uk4A1 LEU 89 H -0.29 0.78 0.24 -0.55 8.37 8.56 1uk4A1 LEU 89 HA -0.14 0.21 1.04 -0.75 4.35 4.71 1uk4A1 LEU 89 HB2 -0.25 -0.03 0.13 -0.04 1.64 1.44 1uk4A1 LEU 89 HB3 -0.22 0.07 0.01 -0.04 1.64 1.46 1uk4A1 LEU 89 HG -0.41 -0.01 -0.21 -0.04 1.64 0.96 1uk4A1 LEU 89 HD13 -0.47 -0.00 -0.15 -0.04 0.93 0.27 1uk4A1 LEU 89 HD23 -0.73 -0.00 -0.08 -0.04 0.89 0.04 1uk4A1 LYS 90 H -0.06 0.30 0.07 -0.55 8.42 8.18 1uk4A1 LYS 90 HA -0.06 0.28 0.74 -0.75 4.32 4.52 1uk4A1 LYS 90 HB2 -0.01 -0.10 -0.05 -0.04 1.87 1.66 1uk4A1 LYS 90 HB3 -0.01 0.04 -0.10 -0.04 1.79 1.68 1uk4A1 LYS 90 HG2 -0.02 0.11 0.01 -0.04 1.46 1.52 1uk4A1 LYS 90 HG3 -0.04 -0.06 -0.11 -0.04 1.46 1.20 1uk4A1 LYS 90 HD2 0.00 -0.03 -0.06 -0.04 1.69 1.56 1uk4A1 LYS 90 HD3 0.00 0.03 -0.05 -0.04 1.68 1.62 1uk4A1 LYS 90 HE2 -0.00 0.00 -0.05 -0.04 2.99 2.90 1uk4A1 LYS 90 HE3 -0.01 -0.03 -0.08 -0.04 2.99 2.83 1uk4A1 VAL 91 H 0.00 0.58 0.21 -0.55 8.24 8.47 1uk4A1 VAL 91 HA -0.06 0.17 0.99 -0.75 4.13 4.48 1uk4A1 VAL 91 HB -0.14 -0.08 -0.06 -0.04 2.12 1.80 1uk4A1 VAL 91 HG13 -0.27 0.02 -0.42 -0.04 0.97 0.27 1uk4A1 VAL 91 HG23 0.02 0.03 -0.22 -0.04 0.95 0.74 1uk4A1 ASP 92 H -0.03 0.60 0.21 -0.55 8.40 8.64 1uk4A1 ASP 92 HA 0.02 0.08 0.47 -0.75 4.63 4.44 1uk4A1 ASP 92 HB2 0.01 -0.02 0.15 -0.04 2.71 2.81 1uk4A1 ASP 92 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 1uk4A1 THR 93 H 0.09 0.11 -0.71 -0.55 8.28 7.22 1uk4A1 THR 93 HA 0.12 0.14 0.87 -0.75 4.39 4.78 1uk4A1 THR 93 HB 0.25 -0.02 -0.09 -0.04 4.32 4.42 1uk4A1 THR 93 HG23 0.24 0.03 -0.16 -0.04 1.22 1.29 1uk4A1 SER 94 H 0.11 0.13 0.04 -0.55 8.46 8.20 1uk4A1 SER 94 HA 0.14 0.21 0.17 -0.75 4.49 4.27 1uk4A1 SER 94 HB2 0.04 -0.01 -0.05 -0.04 3.95 3.89 1uk4A1 SER 94 HB3 0.01 0.01 0.03 -0.04 3.93 3.93 1uk4A1 ASN 95 H -0.46 0.46 0.15 -0.55 8.53 8.13 1uk4A1 ASN 95 HA -1.19 0.12 0.35 -0.75 4.76 3.28 1uk4A1 ASN 95 HB2 -2.71 0.13 0.05 -0.04 2.88 0.31 1uk4A1 ASN 95 HB3 -0.80 -0.21 0.24 -0.04 2.79 1.97 1uk4A1 ASN 95 HD21 -0.32 0.49 0.15 -0.04 7.03 7.31 1uk4A1 ASN 95 HD22 -0.51 0.46 0.21 -0.04 7.74 7.86 1uk4A1 PRO 96 HA -0.12 0.06 0.43 -0.51 4.44 4.31 1uk4A1 PRO 96 HB2 -0.09 0.01 0.01 -0.04 2.28 2.18 1uk4A1 PRO 96 HB3 -0.06 -0.01 0.13 -0.04 2.02 2.05 1uk4A1 PRO 96 HG2 -0.02 -0.01 0.08 -0.04 2.03 2.03 1uk4A1 PRO 96 HG3 -0.05 0.08 0.12 -0.04 2.03 2.14 1uk4A1 PRO 96 HD2 -0.29 0.08 0.18 -0.04 3.68 3.60 1uk4A1 PRO 96 HD3 -0.24 0.27 0.25 -0.04 3.65 3.89 1uk4A1 LYS 97 H -0.32 0.08 -0.48 -0.55 8.42 7.14 1uk4A1 LYS 97 HA -0.10 0.17 0.82 -0.75 4.32 4.46 1uk4A1 LYS 97 HB2 -0.17 0.23 0.06 -0.04 1.87 1.95 1uk4A1 LYS 97 HB3 -0.09 -0.05 0.14 -0.04 1.79 1.75 1uk4A1 LYS 97 HG2 -0.06 -0.01 -0.05 -0.04 1.46 1.30 1uk4A1 LYS 97 HG3 -0.10 -0.09 -0.15 -0.04 1.46 1.08 1uk4A1 LYS 97 HD2 -0.04 0.12 0.05 -0.04 1.69 1.78 1uk4A1 LYS 97 HD3 -0.03 -0.05 0.04 -0.04 1.68 1.59 1uk4A1 LYS 97 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1uk4A1 LYS 97 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.87 1uk4A1 THR 98 H -0.22 0.40 -0.21 -0.55 8.28 7.70 1uk4A1 THR 98 HA -0.16 0.11 0.47 -0.75 4.39 4.06 1uk4A1 THR 98 HB -0.08 -0.02 0.14 -0.04 4.32 4.31 1uk4A1 THR 98 HG23 0.00 0.03 -0.01 -0.04 1.22 1.19 1uk4A1 PRO 99 HA 0.00 0.09 0.67 -0.51 4.44 4.69 1uk4A1 PRO 99 HB2 -0.01 0.03 0.11 -0.04 2.28 2.37 1uk4A1 PRO 99 HB3 -0.03 0.03 0.12 -0.04 2.02 2.10 1uk4A1 PRO 99 HG2 0.09 -0.05 -0.11 -0.04 2.03 1.93 1uk4A1 PRO 99 HG3 0.00 0.10 -0.00 -0.04 2.03 2.09 1uk4A1 PRO 99 HD2 -0.05 -0.03 0.23 -0.04 3.68 3.78 1uk4A1 PRO 99 HD3 -0.06 0.39 0.28 -0.04 3.65 4.22 1uk4A1 LYS 100 H 0.03 0.14 0.19 -0.55 8.42 8.23 1uk4A1 LYS 100 HA 0.05 0.05 0.52 -0.75 4.32 4.18 1uk4A1 LYS 100 HB2 0.01 0.11 0.04 -0.04 1.87 1.98 1uk4A1 LYS 100 HB3 -0.02 -0.02 -0.01 -0.04 1.79 1.70 1uk4A1 LYS 100 HG2 -0.01 0.03 0.03 -0.04 1.46 1.48 1uk4A1 LYS 100 HG3 0.00 0.02 0.08 -0.04 1.46 1.52 1uk4A1 LYS 100 HD2 -0.01 -0.06 -0.05 -0.04 1.69 1.53 1uk4A1 LYS 100 HD3 -0.03 -0.00 -0.01 -0.04 1.68 1.59 1uk4A1 LYS 100 HE2 -0.02 0.02 -0.00 -0.04 2.99 2.95 1uk4A1 LYS 100 HE3 -0.01 0.02 0.01 -0.04 2.99 2.96 1uk4A1 TYR 101 H -0.11 0.17 0.24 -0.55 8.29 8.04 1uk4A1 TYR 101 HA -0.02 0.16 0.92 -0.75 4.56 4.87 1uk4A1 TYR 101 HB2 0.31 0.01 0.20 -0.04 3.06 3.54 1uk4A1 TYR 101 HB3 0.17 0.07 -0.27 -0.04 2.98 2.91 1uk4A1 TYR 101 HD2 -0.01 0.19 -0.07 -0.04 7.15 7.21 1uk4A1 TYR 101 HE2 -0.44 -0.03 -0.08 -0.04 6.85 6.26 1uk4A1 LYS 102 H 0.29 0.58 0.43 -0.55 8.42 9.15 1uk4A1 LYS 102 HA -0.13 0.12 0.66 -0.75 4.32 4.22 1uk4A1 LYS 102 HB2 0.06 -0.06 -0.12 -0.04 1.87 1.71 1uk4A1 LYS 102 HB3 0.04 0.01 -0.03 -0.04 1.79 1.76 1uk4A1 LYS 102 HG2 -0.08 0.08 -0.05 -0.04 1.46 1.37 1uk4A1 LYS 102 HG3 -0.03 -0.04 -0.50 -0.04 1.46 0.85 1uk4A1 LYS 102 HD2 0.00 -0.03 -0.18 -0.04 1.69 1.44 1uk4A1 LYS 102 HD3 0.00 0.00 -0.10 -0.04 1.68 1.54 1uk4A1 LYS 102 HE2 -0.03 0.02 -0.06 -0.04 2.99 2.87 1uk4A1 LYS 102 HE3 -0.01 -0.01 -0.12 -0.04 2.99 2.81 1uk4A1 PHE 103 H 0.14 0.25 0.14 -0.55 8.34 8.32 1uk4A1 PHE 103 HA 0.11 0.29 0.95 -0.75 4.62 5.22 1uk4A1 PHE 103 HB2 0.02 -0.02 0.12 -0.04 3.15 3.24 1uk4A1 PHE 103 HB3 0.00 -0.06 -0.05 -0.04 3.06 2.91 1uk4A1 PHE 103 HD2 0.11 0.12 -0.19 -0.04 7.28 7.28 1uk4A1 PHE 103 HE2 -0.26 0.03 -0.05 -0.04 7.38 7.06 1uk4A1 PHE 103 HZ -0.79 0.03 -0.06 -0.04 7.32 6.45 1uk4A1 VAL 104 H 0.14 0.67 0.21 -0.55 8.24 8.71 1uk4A1 VAL 104 HA 0.08 0.16 0.85 -0.75 4.13 4.48 1uk4A1 VAL 104 HB 0.05 0.02 -0.03 -0.04 2.12 2.12 1uk4A1 VAL 104 HG13 0.07 0.02 -0.38 -0.04 0.97 0.64 1uk4A1 VAL 104 HG23 0.04 -0.00 -0.40 -0.04 0.95 0.55 1uk4A1 ARG 105 H 0.06 0.17 0.10 -0.55 8.46 8.24 1uk4A1 ARG 105 HA 0.16 0.12 0.80 -0.75 4.34 4.66 1uk4A1 ARG 105 HB2 0.01 -0.05 0.06 -0.04 1.90 1.88 1uk4A1 ARG 105 HB3 0.07 -0.01 0.13 -0.04 1.80 1.94 1uk4A1 ARG 105 HG2 0.23 0.21 -0.10 -0.04 1.67 1.97 1uk4A1 ARG 105 HG3 -0.09 -0.02 0.05 -0.04 1.67 1.58 1uk4A1 ARG 105 HD2 -0.10 -0.06 -0.01 -0.04 3.22 3.01 1uk4A1 ARG 105 HD3 0.01 -0.03 -0.01 -0.04 3.22 3.15 1uk4A1 ILE 106 H 0.29 0.18 0.13 -0.55 8.25 8.31 1uk4A1 ILE 106 HA 0.08 0.05 0.42 -0.75 4.18 3.97 1uk4A1 ILE 106 HB -0.02 0.03 0.01 -0.04 1.89 1.87 1uk4A1 ILE 106 HG12 0.15 0.02 -0.20 -0.04 1.49 1.42 1uk4A1 ILE 106 HG13 0.09 -0.07 -0.03 -0.04 1.21 1.15 1uk4A1 ILE 106 HG23 -0.01 0.02 -0.32 -0.04 0.93 0.58 1uk4A1 ILE 106 HD13 0.02 0.01 -0.16 -0.04 0.88 0.71 1uk4A1 GLN 107 H 0.08 0.08 0.12 -0.55 8.47 8.21 1uk4A1 GLN 107 HA 0.15 0.25 0.87 -0.75 4.36 4.89 1uk4A1 GLN 107 HB2 0.09 -0.08 0.07 -0.04 2.15 2.19 1uk4A1 GLN 107 HB3 0.11 0.06 0.06 -0.04 2.02 2.21 1uk4A1 GLN 107 HG2 0.08 -0.01 -0.07 -0.04 2.40 2.36 1uk4A1 GLN 107 HG3 0.08 -0.03 -0.01 -0.04 2.39 2.39 1uk4A1 GLN 107 HE21 0.10 -0.00 0.01 -0.04 6.97 7.03 1uk4A1 GLN 107 HE22 0.10 -0.03 0.03 -0.04 7.69 7.76 1uk4A1 PRO 108 HA 0.08 0.10 0.30 -0.51 4.44 4.40 1uk4A1 PRO 108 HB2 0.10 -0.05 0.08 -0.04 2.28 2.36 1uk4A1 PRO 108 HB3 0.03 0.08 0.08 -0.04 2.02 2.18 1uk4A1 PRO 108 HG2 0.23 0.03 0.10 -0.04 2.03 2.36 1uk4A1 PRO 108 HG3 0.33 0.08 0.09 -0.04 2.03 2.49 1uk4A1 PRO 108 HD2 0.15 0.05 0.18 -0.04 3.68 4.02 1uk4A1 PRO 108 HD3 0.19 0.19 0.24 -0.04 3.65 4.23 1uk4A1 GLY 109 H 0.02 0.94 0.26 -0.55 8.43 9.10 1uk4A1 GLY 109 HA2 -0.02 -0.02 0.39 -0.51 4.01 3.86 1uk4A1 GLY 109 HA3 0.02 0.00 0.59 -0.51 4.01 4.11 1uk4A1 GLN 110 H 0.06 0.62 -0.30 -0.55 8.47 8.30 1uk4A1 GLN 110 HA 0.05 -0.02 0.54 -0.75 4.36 4.18 1uk4A1 GLN 110 HB2 0.08 0.02 0.08 -0.04 2.15 2.28 1uk4A1 GLN 110 HB3 0.05 -0.01 0.13 -0.04 2.02 2.14 1uk4A1 GLN 110 HG2 0.08 -0.05 -0.00 -0.04 2.40 2.38 1uk4A1 GLN 110 HG3 0.08 0.23 -0.02 -0.04 2.39 2.64 1uk4A1 GLN 110 HE21 -0.07 0.03 0.01 -0.04 6.97 6.90 1uk4A1 GLN 110 HE22 -0.02 -0.03 0.02 -0.04 7.69 7.62 1uk4A1 THR 111 H 0.03 0.06 0.20 -0.55 8.28 8.02 1uk4A1 THR 111 HA -0.23 0.17 1.24 -0.75 4.39 4.81 1uk4A1 THR 111 HB -0.26 0.31 0.32 -0.04 4.32 4.64 1uk4A1 THR 111 HG23 -0.14 0.02 -0.17 -0.04 1.22 0.89 1uk4A1 PHE 112 H -0.50 0.59 0.35 -0.55 8.34 8.23 1uk4A1 PHE 112 HA -0.04 0.06 0.48 -0.75 4.62 4.37 1uk4A1 PHE 112 HB2 -0.16 0.03 0.08 -0.04 3.15 3.06 1uk4A1 PHE 112 HB3 -0.07 0.12 -0.12 -0.04 3.06 2.95 1uk4A1 PHE 112 HD2 -0.15 0.13 -0.49 -0.04 7.28 6.74 1uk4A1 PHE 112 HE2 -0.28 0.01 -0.29 -0.04 7.38 6.78 1uk4A1 PHE 112 HZ -0.60 0.00 -0.29 -0.04 7.32 6.38 1uk4A1 SER 113 H -0.18 0.80 0.46 -0.55 8.46 8.99 1uk4A1 SER 113 HA -0.27 0.23 1.00 -0.75 4.49 4.69 1uk4A1 SER 113 HB2 -1.07 0.09 0.16 -0.04 3.95 3.09 1uk4A1 SER 113 HB3 -0.44 0.06 0.01 -0.04 3.93 3.53 1uk4A1 VAL 114 H -0.40 0.65 0.38 -0.55 8.24 8.33 1uk4A1 VAL 114 HA 0.01 0.32 1.03 -0.75 4.13 4.74 1uk4A1 VAL 114 HB -1.06 0.02 0.04 -0.04 2.12 1.08 1uk4A1 VAL 114 HG13 -0.08 -0.02 -0.40 -0.04 0.97 0.43 1uk4A1 VAL 114 HG23 0.05 -0.02 -0.33 -0.04 0.95 0.60 1uk4A1 LEU 115 H 0.20 0.56 0.20 -0.55 8.37 8.78 1uk4A1 LEU 115 HA 0.04 0.21 1.01 -0.75 4.35 4.86 1uk4A1 LEU 115 HB2 0.30 -0.04 0.02 -0.04 1.64 1.87 1uk4A1 LEU 115 HB3 0.17 -0.02 0.19 -0.04 1.64 1.93 1uk4A1 LEU 115 HG 0.06 0.00 -0.22 -0.04 1.64 1.44 1uk4A1 LEU 115 HD13 0.08 0.07 -0.09 -0.04 0.93 0.95 1uk4A1 LEU 115 HD23 0.04 0.01 -0.12 -0.04 0.89 0.79 1uk4A1 ALA 116 H -0.02 0.43 0.20 -0.55 8.40 8.46 1uk4A1 ALA 116 HA 0.11 0.02 0.57 -0.75 4.34 4.28 1uk4A1 ALA 116 HB3 0.04 -0.01 0.11 -0.04 1.41 1.51 1uk4A1 CYS 117 H -0.14 0.21 0.28 -0.55 8.50 8.30 1uk4A1 CYS 117 HA -0.09 0.22 0.97 -0.75 4.58 4.92 1uk4A1 CYS 117 HB2 -0.05 0.00 -0.05 -0.04 2.97 2.83 1uk4A1 CYS 117 HB3 -0.03 -0.08 -0.31 -0.04 2.97 2.51 1uk4A1 TYR 118 H 0.06 0.60 0.04 -0.55 8.29 8.45 1uk4A1 TYR 118 HA 0.07 0.35 0.88 -0.75 4.56 5.12 1uk4A1 TYR 118 HB2 0.05 0.04 0.10 -0.04 3.06 3.22 1uk4A1 TYR 118 HB3 0.05 0.04 0.01 -0.04 2.98 3.04 1uk4A1 TYR 118 HD2 0.08 0.12 -0.22 -0.04 7.15 7.10 1uk4A1 TYR 118 HE2 0.11 -0.05 -0.31 -0.04 6.85 6.56 1uk4A1 ASN 119 H 0.08 0.40 0.09 -0.55 8.53 8.56 1uk4A1 ASN 119 HA 0.04 0.03 0.21 -0.75 4.76 4.28 1uk4A1 ASN 119 HB2 0.08 0.17 0.09 -0.04 2.88 3.18 1uk4A1 ASN 119 HB3 0.05 0.01 0.12 -0.04 2.79 2.93 1uk4A1 ASN 119 HD21 0.09 -0.01 -0.07 -0.04 7.03 7.00 1uk4A1 ASN 119 HD22 0.08 0.03 -0.12 -0.04 7.74 7.70 1uk4A1 GLY 120 H 0.02 0.06 -0.25 -0.55 8.43 7.71 1uk4A1 GLY 120 HA2 0.02 0.05 -0.14 -0.51 4.01 3.43 1uk4A1 GLY 120 HA3 0.02 0.17 0.40 -0.51 4.01 4.09 1uk4A1 SER 121 H 0.07 0.25 -0.72 -0.55 8.46 7.51 1uk4A1 SER 121 HA 0.05 0.32 1.03 -0.75 4.49 5.14 1uk4A1 SER 121 HB2 0.08 0.13 -0.00 -0.04 3.95 4.11 1uk4A1 SER 121 HB3 0.09 -0.02 -0.10 -0.04 3.93 3.86 1uk4A1 PRO 122 HA 0.04 0.07 0.42 -0.51 4.44 4.46 1uk4A1 PRO 122 HB2 0.05 -0.00 0.09 -0.04 2.28 2.37 1uk4A1 PRO 122 HB3 0.05 -0.02 -0.01 -0.04 2.02 2.00 1uk4A1 PRO 122 HG2 0.04 0.03 0.13 -0.04 2.03 2.18 1uk4A1 PRO 122 HG3 0.04 0.04 0.03 -0.04 2.03 2.09 1uk4A1 PRO 122 HD2 0.05 0.07 0.22 -0.04 3.68 3.98 1uk4A1 PRO 122 HD3 0.04 0.44 0.30 -0.04 3.65 4.39 1uk4A1 SER 123 H 0.08 0.67 0.46 -0.55 8.46 9.13 1uk4A1 SER 123 HA 0.12 0.13 0.69 -0.75 4.49 4.67 1uk4A1 SER 123 HB2 0.42 0.01 0.04 -0.04 3.95 4.38 1uk4A1 SER 123 HB3 0.28 -0.03 0.11 -0.04 3.93 4.25 1uk4A1 GLY 124 H 0.10 0.29 0.28 -0.55 8.43 8.55 1uk4A1 GLY 124 HA2 0.07 0.15 0.58 -0.51 4.01 4.30 1uk4A1 GLY 124 HA3 0.09 0.03 0.33 -0.51 4.01 3.95 1uk4A1 VAL 125 H 0.07 0.26 0.23 -0.55 8.24 8.25 1uk4A1 VAL 125 HA -0.04 0.33 1.15 -0.75 4.13 4.81 1uk4A1 VAL 125 HB 0.07 -0.01 -0.10 -0.04 2.12 2.04 1uk4A1 VAL 125 HG13 0.04 -0.01 -0.01 -0.04 0.97 0.95 1uk4A1 VAL 125 HG23 0.04 0.02 -0.10 -0.04 0.95 0.86 1uk4A1 TYR 126 H -0.35 0.49 0.38 -0.55 8.29 8.25 1uk4A1 TYR 126 HA -0.10 0.11 0.62 -0.75 4.56 4.44 1uk4A1 TYR 126 HB2 -0.14 0.05 0.13 -0.04 3.06 3.06 1uk4A1 TYR 126 HB3 -0.10 0.10 -0.14 -0.04 2.98 2.80 1uk4A1 TYR 126 HD2 -0.18 0.08 -0.38 -0.04 7.15 6.63 1uk4A1 TYR 126 HE2 -0.35 0.03 -0.12 -0.04 6.85 6.37 1uk4A1 GLN 127 H -0.01 0.22 0.17 -0.55 8.47 8.31 1uk4A1 GLN 127 HA -0.23 0.20 0.99 -0.75 4.36 4.56 1uk4A1 GLN 127 HB2 -0.20 -0.03 -0.29 -0.04 2.15 1.60 1uk4A1 GLN 127 HB3 -0.21 -0.00 -0.04 -0.04 2.02 1.73 1uk4A1 GLN 127 HG2 -0.35 -0.03 -0.09 -0.04 2.40 1.90 1uk4A1 GLN 127 HG3 -0.31 0.07 -0.01 -0.04 2.39 2.10 1uk4A1 GLN 127 HE21 -0.18 -0.10 -0.09 -0.04 6.97 6.56 1uk4A1 GLN 127 HE22 -0.23 -0.05 -0.02 -0.04 7.69 7.35 1uk4A1 CYS 128 H -0.41 0.55 0.38 -0.55 8.50 8.48 1uk4A1 CYS 128 HA -0.24 0.17 0.68 -0.75 4.58 4.44 1uk4A1 CYS 128 HB2 -0.24 -0.07 0.06 -0.04 2.97 2.68 1uk4A1 CYS 128 HB3 -0.07 0.08 -0.29 -0.04 2.97 2.66 1uk4A1 ALA 129 H -0.28 0.21 0.18 -0.55 8.40 7.96 1uk4A1 ALA 129 HA -0.35 0.17 0.91 -0.75 4.34 4.31 1uk4A1 ALA 129 HB3 -0.16 0.03 -0.11 -0.04 1.41 1.14 1uk4A1 MET 130 H -0.09 0.83 0.14 -0.55 8.47 8.80 1uk4A1 MET 130 HA -0.01 0.06 0.45 -0.75 4.52 4.26 1uk4A1 MET 130 HB2 0.13 -0.00 -0.09 -0.04 2.15 2.14 1uk4A1 MET 130 HB3 0.04 0.01 0.07 -0.04 2.03 2.11 1uk4A1 MET 130 HG2 -0.03 0.01 -0.32 -0.04 2.63 2.25 1uk4A1 MET 130 HG3 0.06 -0.01 -0.29 -0.04 2.56 2.28 1uk4A1 MET 130 HE3 -0.62 -0.00 -0.19 -0.04 2.10 1.24 1uk4A1 ARG 131 H -0.00 0.52 0.32 -0.55 8.46 8.74 1uk4A1 ARG 131 HA -0.04 0.11 0.45 -0.75 4.34 4.10 1uk4A1 ARG 131 HB2 0.03 0.35 0.27 -0.04 1.90 2.50 1uk4A1 ARG 131 HB3 -0.01 -0.16 0.08 -0.04 1.80 1.67 1uk4A1 ARG 131 HG2 -0.05 0.08 0.13 -0.04 1.67 1.78 1uk4A1 ARG 131 HG3 -0.01 -0.05 0.01 -0.04 1.67 1.58 1uk4A1 ARG 131 HD2 -0.04 0.01 0.04 -0.04 3.22 3.19 1uk4A1 ARG 131 HD3 -0.05 -0.02 0.14 -0.04 3.22 3.26 1uk4A1 PRO 132 HA -0.11 0.07 0.46 -0.51 4.44 4.35 1uk4A1 PRO 132 HB2 -0.06 -0.03 0.12 -0.04 2.28 2.27 1uk4A1 PRO 132 HB3 -0.05 0.05 0.08 -0.04 2.02 2.06 1uk4A1 PRO 132 HG2 -0.06 0.14 -0.02 -0.04 2.03 2.04 1uk4A1 PRO 132 HG3 -0.04 0.01 0.05 -0.04 2.03 2.01 1uk4A1 PRO 132 HD2 -0.05 0.14 0.28 -0.04 3.68 4.00 1uk4A1 PRO 132 HD3 -0.05 0.15 0.26 -0.04 3.65 3.96 1uk4A1 ASN 133 H -0.06 0.07 -0.24 -0.55 8.53 7.76 1uk4A1 ASN 133 HA -0.12 0.16 0.44 -0.75 4.76 4.48 1uk4A1 ASN 133 HB2 0.09 -0.02 0.01 -0.04 2.88 2.92 1uk4A1 ASN 133 HB3 0.01 0.14 -0.22 -0.04 2.79 2.68 1uk4A1 ASN 133 HD21 0.05 -0.06 -0.10 -0.04 7.03 6.88 1uk4A1 ASN 133 HD22 0.06 0.41 -0.12 -0.04 7.74 8.05 1uk4A1 HIS 134 H -0.17 0.53 -0.83 -0.55 8.41 7.40 1uk4A1 HIS 134 HA 0.17 0.08 0.19 -0.75 4.63 4.32 1uk4A1 HIS 134 HB2 0.32 0.15 0.09 -0.04 3.26 3.78 1uk4A1 HIS 134 HB3 0.32 -0.08 -0.13 -0.04 3.20 3.27 1uk4A1 HIS 134 HD2 0.04 -0.00 -0.10 -0.04 6.97 6.87 1uk4A1 HIS 134 HE1 0.10 -0.05 0.05 -0.04 7.75 7.81 1uk4A1 THR 135 H 0.14 0.04 -0.14 -0.55 8.28 7.77 1uk4A1 THR 135 HA 0.22 0.32 0.94 -0.75 4.39 5.11 1uk4A1 THR 135 HB 0.05 -0.04 0.09 -0.04 4.32 4.38 1uk4A1 THR 135 HG23 0.08 0.04 -0.27 -0.04 1.22 1.03 1uk4A1 ILE 136 H 0.20 0.49 0.31 -0.55 8.25 8.70 1uk4A1 ILE 136 HA 0.01 0.23 1.08 -0.75 4.18 4.74 1uk4A1 ILE 136 HB -0.11 0.03 -0.08 -0.04 1.89 1.70 1uk4A1 ILE 136 HG12 0.25 0.03 -0.03 -0.04 1.49 1.70 1uk4A1 ILE 136 HG13 0.10 -0.09 -0.34 -0.04 1.21 0.83 1uk4A1 ILE 136 HG23 -0.03 0.02 -0.29 -0.04 0.93 0.59 1uk4A1 ILE 136 HD13 -0.08 0.01 -0.24 -0.04 0.88 0.52 1uk4A1 LYS 137 H -0.03 0.21 0.10 -0.55 8.42 8.15 1uk4A1 LYS 137 HA 0.12 0.15 0.75 -0.75 4.32 4.59 1uk4A1 LYS 137 HB2 -0.06 -0.03 0.26 -0.04 1.87 2.00 1uk4A1 LYS 137 HB3 -0.03 0.11 0.14 -0.04 1.79 1.96 1uk4A1 LYS 137 HG2 0.02 0.05 -0.05 -0.04 1.46 1.44 1uk4A1 LYS 137 HG3 -0.00 -0.10 -0.03 -0.04 1.46 1.28 1uk4A1 LYS 137 HD2 -0.05 -0.02 0.04 -0.04 1.69 1.61 1uk4A1 LYS 137 HD3 -0.03 0.06 0.02 -0.04 1.68 1.68 1uk4A1 LYS 137 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1uk4A1 LYS 137 HE3 -0.02 -0.06 -0.02 -0.04 2.99 2.85 1uk4A1 GLY 138 H -0.03 0.22 -0.16 -0.55 8.43 7.92 1uk4A1 GLY 138 HA2 -0.34 0.23 0.74 -0.51 4.01 4.13 1uk4A1 GLY 138 HA3 -0.36 -0.07 0.18 -0.51 4.01 3.26 1uk4A1 SER 139 H -0.83 0.15 -0.09 -0.55 8.46 7.14 1uk4A1 SER 139 HA -0.19 0.18 0.66 -0.75 4.49 4.39 1uk4A1 SER 139 HB2 -0.42 0.08 -0.23 -0.04 3.95 3.33 1uk4A1 SER 139 HB3 -0.48 -0.04 0.07 -0.04 3.93 3.45 1uk4A1 PHE 140 H 0.16 0.28 -0.02 -0.55 8.34 8.21 1uk4A1 PHE 140 HA 0.14 0.15 0.94 -0.75 4.62 5.10 1uk4A1 PHE 140 HB2 0.18 0.01 0.03 -0.04 3.15 3.33 1uk4A1 PHE 140 HB3 0.13 0.06 -0.06 -0.04 3.06 3.15 1uk4A1 PHE 140 HD2 -0.52 0.04 -0.08 -0.04 7.28 6.68 1uk4A1 PHE 140 HE2 -0.22 -0.01 -0.17 -0.04 7.38 6.94 1uk4A1 PHE 140 HZ -0.07 -0.01 -0.24 -0.04 7.32 6.95 1uk4A1 LEU 141 H 0.55 0.13 -0.00 -0.55 8.37 8.50 1uk4A1 LEU 141 HA 0.19 0.19 0.65 -0.75 4.35 4.62 1uk4A1 LEU 141 HB2 -0.07 0.09 0.05 -0.04 1.64 1.66 1uk4A1 LEU 141 HB3 0.02 -0.07 0.17 -0.04 1.64 1.72 1uk4A1 LEU 141 HG 0.11 -0.04 -0.15 -0.04 1.64 1.51 1uk4A1 LEU 141 HD13 -0.13 0.02 -0.03 -0.04 0.93 0.74 1uk4A1 LEU 141 HD23 0.05 0.02 -0.10 -0.04 0.89 0.82 1uk4A1 ASN 142 H 0.09 0.13 0.12 -0.55 8.53 8.33 1uk4A1 ASN 142 HA 0.18 0.05 0.60 -0.75 4.76 4.83 1uk4A1 ASN 142 HB2 0.06 0.01 0.14 -0.04 2.88 3.06 1uk4A1 ASN 142 HB3 0.09 0.05 0.03 -0.04 2.79 2.92 1uk4A1 ASN 142 HD21 0.04 0.02 0.03 -0.04 7.03 7.08 1uk4A1 ASN 142 HD22 0.03 0.01 0.05 -0.04 7.74 7.80 1uk4A1 GLY 143 H 0.18 0.13 0.27 -0.55 8.43 8.46 1uk4A1 GLY 143 HA2 0.13 0.11 0.50 -0.51 4.01 4.24 1uk4A1 GLY 143 HA3 0.20 0.13 0.66 -0.51 4.01 4.49 1uk4A1 SER 144 H 0.24 0.18 -0.02 -0.55 8.46 8.32 1uk4A1 SER 144 HA -0.16 0.67 1.04 -0.75 4.49 5.29 1uk4A1 SER 144 HB2 0.04 -0.13 0.21 -0.04 3.95 4.03 1uk4A1 SER 144 HB3 -0.22 -0.01 -0.07 -0.04 3.93 3.59 1uk4A1 CYS 145 H 0.08 -0.00 -0.06 -0.55 8.50 7.97 1uk4A1 CYS 145 HA -0.02 0.07 0.48 -0.75 4.58 4.36 1uk4A1 CYS 145 HB2 0.04 -0.06 0.18 -0.04 2.97 3.08 1uk4A1 CYS 145 HB3 -0.11 0.07 0.09 -0.04 2.97 2.97 1uk4A1 GLY 146 H -0.19 0.44 0.40 -0.55 8.43 8.54 1uk4A1 GLY 146 HA2 -0.22 -0.06 0.37 -0.51 4.01 3.59 1uk4A1 GLY 146 HA3 -0.13 0.37 0.80 -0.51 4.01 4.55 1uk4A1 SER 147 H -0.05 0.29 0.00 -0.55 8.46 8.16 1uk4A1 SER 147 HA 0.03 0.10 0.51 -0.75 4.49 4.37 1uk4A1 SER 147 HB2 0.03 -0.04 0.17 -0.04 3.95 4.07 1uk4A1 SER 147 HB3 0.21 0.05 0.01 -0.04 3.93 4.16 1uk4A1 VAL 148 H 0.14 0.22 0.24 -0.55 8.24 8.30 1uk4A1 VAL 148 HA 0.18 0.23 1.19 -0.75 4.13 4.98 1uk4A1 VAL 148 HB 0.18 0.06 0.17 -0.04 2.12 2.49 1uk4A1 VAL 148 HG13 -0.08 0.02 -0.17 -0.04 0.97 0.70 1uk4A1 VAL 148 HG23 0.23 -0.02 -0.06 -0.04 0.95 1.07 1uk4A1 GLY 149 H 0.21 0.54 0.37 -0.55 8.43 9.00 1uk4A1 GLY 149 HA2 0.17 0.46 1.13 -0.51 4.01 5.26 1uk4A1 GLY 149 HA3 -0.12 -0.09 0.29 -0.51 4.01 3.57 1uk4A1 PHE 150 H -0.31 0.62 0.44 -0.55 8.34 8.54 1uk4A1 PHE 150 HA -0.11 0.20 0.86 -0.75 4.62 4.82 1uk4A1 PHE 150 HB2 -0.38 0.04 -0.06 -0.04 3.15 2.71 1uk4A1 PHE 150 HB3 -0.18 0.06 -0.32 -0.04 3.06 2.58 1uk4A1 PHE 150 HD2 -0.09 0.03 -0.41 -0.04 7.28 6.77 1uk4A1 PHE 150 HE2 0.03 0.03 -0.22 -0.04 7.38 7.18 1uk4A1 PHE 150 HZ 0.04 0.02 -0.22 -0.04 7.32 7.12 1uk4A1 ASN 151 H -0.05 0.55 0.38 -0.55 8.53 8.86 1uk4A1 ASN 151 HA -0.37 0.08 0.85 -0.75 4.76 4.56 1uk4A1 ASN 151 HB2 -0.11 0.00 0.06 -0.04 2.88 2.79 1uk4A1 ASN 151 HB3 -0.13 0.03 0.08 -0.04 2.79 2.73 1uk4A1 ASN 151 HD21 0.08 0.06 -0.08 -0.04 7.03 7.05 1uk4A1 ASN 151 HD22 -0.01 0.03 -0.07 -0.04 7.74 7.65 1uk4A1 ILE 152 H -2.06 0.19 0.17 -0.55 8.25 6.00 1uk4A1 ILE 152 HA -0.31 0.32 1.03 -0.75 4.18 4.46 1uk4A1 ILE 152 HB -0.59 -0.04 0.02 -0.04 1.89 1.23 1uk4A1 ILE 152 HG12 -0.17 0.08 -0.26 -0.04 1.49 1.09 1uk4A1 ILE 152 HG13 -0.33 -0.12 -0.33 -0.04 1.21 0.38 1uk4A1 ILE 152 HG23 -0.11 0.00 -0.31 -0.04 0.93 0.47 1uk4A1 ILE 152 HD13 0.04 0.01 -0.12 -0.04 0.88 0.77 1uk4A1 ASP 153 H -0.13 0.58 -0.03 -0.55 8.40 8.28 1uk4A1 ASP 153 HA -0.34 0.11 0.75 -0.75 4.63 4.39 1uk4A1 ASP 153 HB2 0.06 -0.01 0.13 -0.04 2.71 2.85 1uk4A1 ASP 153 HB3 -0.23 0.01 0.03 -0.04 2.70 2.47 1uk4A1 TYR 154 H -0.32 0.20 0.01 -0.55 8.29 7.63 1uk4A1 TYR 154 HA 0.01 0.09 0.34 -0.75 4.56 4.26 1uk4A1 TYR 154 HB2 -0.01 -0.36 0.45 -0.04 3.06 3.10 1uk4A1 TYR 154 HB3 0.00 0.06 0.14 -0.04 2.98 3.14 1uk4A1 TYR 154 HD2 0.00 0.18 -0.13 -0.04 7.15 7.16 1uk4A1 TYR 154 HE2 0.01 0.02 -0.04 -0.04 6.85 6.80 1uk4A1 ASP 155 H 0.21 0.13 0.31 -0.55 8.40 8.50 1uk4A1 ASP 155 HA 0.03 0.18 0.77 -0.75 4.63 4.86 1uk4A1 ASP 155 HB2 0.02 0.00 0.12 -0.04 2.71 2.81 1uk4A1 ASP 155 HB3 0.04 0.00 0.04 -0.04 2.70 2.74 1uk4A1 CYS 156 H 0.10 0.38 0.11 -0.55 8.50 8.54 1uk4A1 CYS 156 HA 0.00 0.30 0.74 -0.75 4.58 4.87 1uk4A1 CYS 156 HB2 0.03 -0.05 -0.01 -0.04 2.97 2.89 1uk4A1 CYS 156 HB3 0.05 -0.00 0.08 -0.04 2.97 3.06 1uk4A1 VAL 157 H -0.03 0.84 0.35 -0.55 8.24 8.85 1uk4A1 VAL 157 HA -0.21 0.12 0.76 -0.75 4.13 4.06 1uk4A1 VAL 157 HB -0.24 0.07 0.14 -0.04 2.12 2.05 1uk4A1 VAL 157 HG13 -1.01 -0.02 -0.25 -0.04 0.97 -0.35 1uk4A1 VAL 157 HG23 -0.20 0.02 -0.10 -0.04 0.95 0.62 1uk4A1 SER 158 H -0.17 0.66 0.30 -0.55 8.46 8.70 1uk4A1 SER 158 HA 0.03 0.17 0.94 -0.75 4.49 4.87 1uk4A1 SER 158 HB2 -0.07 -0.03 0.10 -0.04 3.95 3.91 1uk4A1 SER 158 HB3 0.00 -0.02 -0.11 -0.04 3.93 3.76 1uk4A1 PHE 159 H 0.28 0.62 0.31 -0.55 8.34 9.00 1uk4A1 PHE 159 HA 0.07 0.18 0.80 -0.75 4.62 4.91 1uk4A1 PHE 159 HB2 0.08 0.03 0.27 -0.04 3.15 3.49 1uk4A1 PHE 159 HB3 -0.16 -0.02 0.05 -0.04 3.06 2.89 1uk4A1 PHE 159 HD2 0.17 0.05 0.01 -0.04 7.28 7.47 1uk4A1 PHE 159 HE2 -0.15 0.02 -0.07 -0.04 7.38 7.13 1uk4A1 PHE 159 HZ -0.17 0.08 -0.08 -0.04 7.32 7.11 1uk4A1 CYS 160 H 0.02 0.44 0.35 -0.55 8.50 8.76 1uk4A1 CYS 160 HA 0.03 0.29 1.11 -0.75 4.58 5.25 1uk4A1 CYS 160 HB2 -0.03 -0.15 0.08 -0.04 2.97 2.83 1uk4A1 CYS 160 HB3 -0.02 0.01 -0.18 -0.04 2.97 2.74 1uk4A1 TYR 161 H -0.01 0.29 0.29 -0.55 8.29 8.32 1uk4A1 TYR 161 HA 0.02 0.43 0.99 -0.75 4.56 5.24 1uk4A1 TYR 161 HB2 -0.58 0.04 -0.34 -0.04 3.06 2.14 1uk4A1 TYR 161 HB3 -0.52 -0.12 -0.00 -0.04 2.98 2.30 1uk4A1 TYR 161 HD2 0.03 -0.01 -0.33 -0.04 7.15 6.80 1uk4A1 TYR 161 HE2 0.18 -0.01 -0.27 -0.04 6.85 6.72 1uk4A1 MET 162 H -0.61 0.61 0.28 -0.55 8.47 8.21 1uk4A1 MET 162 HA -0.13 0.38 0.79 -0.75 4.52 4.80 1uk4A1 MET 162 HB2 -0.22 -0.00 -0.24 -0.04 2.15 1.65 1uk4A1 MET 162 HB3 -0.20 -0.09 -0.10 -0.04 2.03 1.60 1uk4A1 MET 162 HG2 -0.39 -0.03 -0.26 -0.04 2.63 1.92 1uk4A1 MET 162 HG3 -0.20 0.17 -0.11 -0.04 2.56 2.39 1uk4A1 MET 162 HE3 -0.15 0.06 -0.14 -0.04 2.10 1.82 1uk4A1 HIS 163 H -0.07 0.64 0.17 -0.55 8.41 8.60 1uk4A1 HIS 163 HA -0.22 0.06 0.65 -0.75 4.63 4.37 1uk4A1 HIS 163 HB2 -0.27 0.01 -0.01 -0.04 3.26 2.96 1uk4A1 HIS 163 HB3 -0.36 -0.07 0.22 -0.04 3.20 2.94 1uk4A1 HIS 163 HD2 -0.38 -0.05 -0.35 -0.04 6.97 6.14 1uk4A1 HIS 163 HE1 0.35 -0.01 0.07 -0.04 7.75 8.12 1uk4A1 HIS 164 H -0.21 0.41 0.42 -0.55 8.41 8.49 1uk4A1 HIS 164 HA -0.05 0.16 1.08 -0.75 4.63 5.06 1uk4A1 HIS 164 HB2 0.05 -0.03 0.11 -0.04 3.26 3.36 1uk4A1 HIS 164 HB3 0.18 0.01 -0.00 -0.04 3.20 3.34 1uk4A1 HIS 164 HD2 -0.44 0.20 -0.07 -0.04 6.97 6.61 1uk4A1 HIS 164 HE1 -0.21 0.14 0.01 -0.04 7.75 7.64 1uk4A1 MET 165 H 0.07 0.24 0.21 -0.55 8.47 8.45 1uk4A1 MET 165 HA -0.06 0.25 0.95 -0.75 4.52 4.90 1uk4A1 MET 165 HB2 0.01 -0.10 -0.07 -0.04 2.15 1.94 1uk4A1 MET 165 HB3 -0.02 0.11 0.11 -0.04 2.03 2.19 1uk4A1 MET 165 HG2 0.27 -0.17 -0.10 -0.04 2.63 2.59 1uk4A1 MET 165 HG3 0.03 0.04 -0.10 -0.04 2.56 2.49 1uk4A1 MET 165 HE3 -0.03 0.02 0.14 -0.04 2.10 2.18 1uk4A1 GLU 166 H -0.01 0.32 0.24 -0.55 8.60 8.60 1uk4A1 GLU 166 HA -0.00 0.19 0.97 -0.75 4.29 4.69 1uk4A1 GLU 166 HB2 0.13 -0.01 -0.01 -0.04 2.09 2.16 1uk4A1 GLU 166 HB3 0.02 -0.03 0.05 -0.04 1.99 1.99 1uk4A1 GLU 166 HG2 -0.13 0.07 0.05 -0.04 2.34 2.29 1uk4A1 GLU 166 HG3 -0.14 0.02 0.04 -0.04 2.34 2.23 1uk4A1 LEU 167 H -0.15 0.53 0.11 -0.55 8.37 8.32 1uk4A1 LEU 167 HA -0.07 0.35 0.92 -0.75 4.35 4.80 1uk4A1 LEU 167 HB2 -0.13 -0.11 -0.03 -0.04 1.64 1.33 1uk4A1 LEU 167 HB3 -0.07 -0.07 0.08 -0.04 1.64 1.53 1uk4A1 LEU 167 HG -0.17 0.17 -0.09 -0.04 1.64 1.51 1uk4A1 LEU 167 HD13 -0.26 0.00 -0.53 -0.04 0.93 0.10 1uk4A1 LEU 167 HD23 -0.65 -0.02 -0.17 -0.04 0.89 0.01 1uk4A1 PRO 168 HA -0.01 0.11 0.42 -0.51 4.44 4.44 1uk4A1 PRO 168 HB2 0.00 0.03 0.07 -0.04 2.28 2.33 1uk4A1 PRO 168 HB3 -0.00 0.07 0.17 -0.04 2.02 2.22 1uk4A1 PRO 168 HG2 0.01 -0.11 0.13 -0.04 2.03 2.02 1uk4A1 PRO 168 HG3 0.01 0.25 0.18 -0.04 2.03 2.42 1uk4A1 PRO 168 HD2 -0.02 0.04 0.33 -0.04 3.68 3.99 1uk4A1 PRO 168 HD3 -0.01 0.24 0.27 -0.04 3.65 4.11 1uk4A1 THR 169 H -0.03 -0.05 -0.59 -0.55 8.28 7.06 1uk4A1 THR 169 HA -0.01 0.15 0.45 -0.75 4.39 4.23 1uk4A1 THR 169 HB -0.02 -0.14 -0.03 -0.04 4.32 4.09 1uk4A1 THR 169 HG23 0.00 0.03 0.02 -0.04 1.22 1.23 1uk4A1 GLY 170 H -0.06 0.74 -0.12 -0.55 8.43 8.44 1uk4A1 GLY 170 HA2 -0.06 0.04 0.31 -0.51 4.01 3.79 1uk4A1 GLY 170 HA3 -0.02 0.14 0.73 -0.51 4.01 4.34 1uk4A1 VAL 171 H -0.10 -0.13 -0.04 -0.55 8.24 7.43 1uk4A1 VAL 171 HA 0.01 0.24 0.70 -0.75 4.13 4.33 1uk4A1 VAL 171 HB -0.06 -0.08 -0.04 -0.04 2.12 1.90 1uk4A1 VAL 171 HG13 0.08 -0.14 -0.03 -0.04 0.97 0.84 1uk4A1 VAL 171 HG23 -0.00 -0.00 -0.18 -0.04 0.95 0.73 1uk4A1 HIS 172 H 0.20 0.24 0.28 -0.55 8.41 8.57 1uk4A1 HIS 172 HA 0.19 0.17 1.05 -0.75 4.63 5.30 1uk4A1 HIS 172 HB2 0.33 -0.08 0.07 -0.04 3.26 3.54 1uk4A1 HIS 172 HB3 0.60 0.10 0.05 -0.04 3.20 3.91 1uk4A1 HIS 172 HD2 0.50 0.05 -0.07 -0.04 6.97 7.40 1uk4A1 HIS 172 HE1 0.05 0.27 -0.08 -0.04 7.75 7.94 1uk4A1 ALA 173 H 0.19 0.57 0.17 -0.55 8.40 8.79 1uk4A1 ALA 173 HA 0.24 0.23 0.99 -0.75 4.34 5.05 1uk4A1 ALA 173 HB3 -0.07 0.00 -0.02 -0.04 1.41 1.29 1uk4A1 GLY 174 H 0.44 0.34 0.26 -0.55 8.43 8.93 1uk4A1 GLY 174 HA2 -0.09 -0.01 0.75 -0.51 4.01 4.14 1uk4A1 GLY 174 HA3 -0.40 0.10 0.37 -0.51 4.01 3.57 1uk4A1 THR 175 H -0.42 0.57 0.32 -0.55 8.28 8.21 1uk4A1 THR 175 HA -0.41 0.23 0.93 -0.75 4.39 4.38 1uk4A1 THR 175 HB -0.47 -0.11 -0.52 -0.04 4.32 3.18 1uk4A1 THR 175 HG23 -1.65 -0.00 -0.34 -0.04 1.22 -0.81 1uk4A1 ASP 176 H -0.38 0.37 0.15 -0.55 8.40 7.99 1uk4A1 ASP 176 HA -0.06 0.40 0.56 -0.75 4.63 4.79 1uk4A1 ASP 176 HB2 -0.11 -0.01 0.04 -0.04 2.71 2.59 1uk4A1 ASP 176 HB3 -0.23 0.10 0.11 -0.04 2.70 2.64 1uk4A1 LEU 177 H -0.28 0.26 -0.09 -0.55 8.37 7.72 1uk4A1 LEU 177 HA -0.45 0.15 0.33 -0.75 4.35 3.62 1uk4A1 LEU 177 HB2 -1.10 0.02 0.04 -0.04 1.64 0.57 1uk4A1 LEU 177 HB3 -2.22 0.04 0.13 -0.04 1.64 -0.45 1uk4A1 LEU 177 HG -1.05 0.04 -0.05 -0.04 1.64 0.55 1uk4A1 LEU 177 HD13 -0.74 0.02 -0.09 -0.04 0.93 0.08 1uk4A1 LEU 177 HD23 -0.29 0.00 -0.40 -0.04 0.89 0.17 1uk4A1 GLU 178 H -0.20 0.03 -0.96 -0.55 8.60 6.92 1uk4A1 GLU 178 HA -0.02 0.25 0.72 -0.75 4.29 4.48 1uk4A1 GLU 178 HB2 -0.07 -0.06 -0.10 -0.04 2.09 1.81 1uk4A1 GLU 178 HB3 -0.04 -0.01 0.01 -0.04 1.99 1.91 1uk4A1 GLU 178 HG2 0.06 0.05 0.01 -0.04 2.34 2.41 1uk4A1 GLU 178 HG3 0.08 0.03 -0.23 -0.04 2.34 2.18 1uk4A1 GLY 179 H -0.19 0.50 -0.01 -0.55 8.43 8.18 1uk4A1 GLY 179 HA2 -0.19 0.07 0.21 -0.51 4.01 3.59 1uk4A1 GLY 179 HA3 -0.12 0.22 0.54 -0.51 4.01 4.14 1uk4A1 LYS 180 H -0.18 0.02 -0.35 -0.55 8.42 7.35 1uk4A1 LYS 180 HA -0.09 0.09 0.74 -0.75 4.32 4.31 1uk4A1 LYS 180 HB2 -0.16 -0.09 0.06 -0.04 1.87 1.65 1uk4A1 LYS 180 HB3 -0.12 0.17 -0.01 -0.04 1.79 1.79 1uk4A1 LYS 180 HG2 -0.05 0.03 0.02 -0.04 1.46 1.42 1uk4A1 LYS 180 HG3 -0.07 0.01 -0.10 -0.04 1.46 1.26 1uk4A1 LYS 180 HD2 -0.06 -0.03 -0.03 -0.04 1.69 1.53 1uk4A1 LYS 180 HD3 -0.05 0.04 -0.01 -0.04 1.68 1.62 1uk4A1 LYS 180 HE2 -0.03 0.01 -0.00 -0.04 2.99 2.93 1uk4A1 LYS 180 HE3 -0.03 0.00 -0.02 -0.04 2.99 2.90 1uk4A1 PHE 181 H 0.11 0.12 0.19 -0.55 8.34 8.21 1uk4A1 PHE 181 HA -0.15 0.10 0.55 -0.75 4.62 4.37 1uk4A1 PHE 181 HB2 -0.07 -0.02 0.10 -0.04 3.15 3.13 1uk4A1 PHE 181 HB3 0.04 0.19 -0.19 -0.04 3.06 3.06 1uk4A1 PHE 181 HD2 -0.00 0.04 0.04 -0.04 7.28 7.31 1uk4A1 PHE 181 HE2 -0.10 -0.10 -0.16 -0.04 7.38 6.98 1uk4A1 PHE 181 HZ -0.13 -0.03 -0.17 -0.04 7.32 6.95 1uk4A1 TYR 182 H 0.37 0.49 0.36 -0.55 8.29 8.95 1uk4A1 TYR 182 HA 0.09 0.04 0.74 -0.75 4.56 4.68 1uk4A1 TYR 182 HB2 0.31 -0.02 0.19 -0.04 3.06 3.50 1uk4A1 TYR 182 HB3 0.28 -0.00 0.03 -0.04 2.98 3.24 1uk4A1 TYR 182 HD2 0.14 -0.01 -0.15 -0.04 7.15 7.09 1uk4A1 TYR 182 HE2 0.05 0.20 -0.10 -0.04 6.85 6.96 1uk4A1 GLY 183 H -0.08 0.07 0.12 -0.55 8.43 7.99 1uk4A1 GLY 183 HA2 -0.39 0.00 0.34 -0.51 4.01 3.45 1uk4A1 GLY 183 HA3 0.01 0.17 0.60 -0.51 4.01 4.28 1uk4A1 PRO 184 HA -0.20 0.10 0.45 -0.51 4.44 4.27 1uk4A1 PRO 184 HB2 -0.25 -0.00 -0.01 -0.04 2.28 1.98 1uk4A1 PRO 184 HB3 -0.20 0.01 0.11 -0.04 2.02 1.89 1uk4A1 PRO 184 HG2 -0.99 -0.02 0.10 -0.04 2.03 1.08 1uk4A1 PRO 184 HG3 -0.32 0.04 0.10 -0.04 2.03 1.81 1uk4A1 PRO 184 HD2 -0.63 0.17 0.25 -0.04 3.68 3.43 1uk4A1 PRO 184 HD3 -0.24 0.10 0.18 -0.04 3.65 3.64 1uk4A1 PHE 185 H -1.43 0.06 -0.19 -0.55 8.34 6.23 1uk4A1 PHE 185 HA -0.17 -0.07 0.27 -0.75 4.62 3.89 1uk4A1 PHE 185 HB2 -0.22 0.06 -0.09 -0.04 3.15 2.85 1uk4A1 PHE 185 HB3 -0.23 0.00 -0.00 -0.04 3.06 2.79 1uk4A1 PHE 185 HD2 0.08 0.16 0.02 -0.04 7.28 7.50 1uk4A1 PHE 185 HE2 0.12 0.13 -0.19 -0.04 7.38 7.40 1uk4A1 PHE 185 HZ 0.10 -0.02 -0.01 -0.04 7.32 7.35 1uk4A1 VAL 186 H -0.16 0.17 0.19 -0.55 8.24 7.90 1uk4A1 VAL 186 HA -0.47 0.19 0.85 -0.75 4.13 3.95 1uk4A1 VAL 186 HB -0.07 -0.02 0.04 -0.04 2.12 2.02 1uk4A1 VAL 186 HG13 -0.10 0.05 -0.09 -0.04 0.97 0.79 1uk4A1 VAL 186 HG23 -0.06 -0.03 -0.03 -0.04 0.95 0.78 1uk4A1 ASP 187 H -0.05 0.16 0.08 -0.55 8.40 8.04 1uk4A1 ASP 187 HA 0.03 0.19 0.65 -0.75 4.63 4.75 1uk4A1 ASP 187 HB2 0.29 0.00 0.20 -0.04 2.71 3.17 1uk4A1 ASP 187 HB3 0.46 -0.02 0.06 -0.04 2.70 3.16 1uk4A1 ARG 188 H -0.02 0.20 -0.56 -0.55 8.46 7.53 1uk4A1 ARG 188 HA 0.04 0.24 0.87 -0.75 4.34 4.74 1uk4A1 ARG 188 HB2 -0.01 0.01 -0.12 -0.04 1.90 1.74 1uk4A1 ARG 188 HB3 -0.01 0.17 0.03 -0.04 1.80 1.95 1uk4A1 ARG 188 HG2 0.07 -0.03 -0.29 -0.04 1.67 1.38 1uk4A1 ARG 188 HG3 -0.00 -0.13 -0.19 -0.04 1.67 1.31 1uk4A1 ARG 188 HD2 0.01 0.02 -0.06 -0.04 3.22 3.14 1uk4A1 ARG 188 HD3 -0.00 -0.06 -0.06 -0.04 3.22 3.06 1uk4A1 GLN 189 H -0.01 0.55 0.01 -0.55 8.47 8.47 1uk4A1 GLN 189 HA -0.01 0.15 0.87 -0.75 4.36 4.60 1uk4A1 GLN 189 HB2 -0.01 -0.08 -0.28 -0.04 2.15 1.73 1uk4A1 GLN 189 HB3 -0.01 -0.01 0.11 -0.04 2.02 2.07 1uk4A1 GLN 189 HG2 -0.01 -0.07 -0.06 -0.04 2.40 2.23 1uk4A1 GLN 189 HG3 -0.01 0.03 -0.06 -0.04 2.39 2.31 1uk4A1 GLN 189 HE21 -0.03 0.01 -0.03 -0.04 6.97 6.88 1uk4A1 GLN 189 HE22 -0.02 -0.07 -0.06 -0.04 7.69 7.50 1uk4A1 THR 190 H -0.01 0.21 0.01 -0.55 8.28 7.95 1uk4A1 THR 190 HA -0.00 0.28 0.96 -0.75 4.39 4.87 1uk4A1 THR 190 HB -0.00 -0.22 0.21 -0.04 4.32 4.26 1uk4A1 THR 190 HG23 -0.01 0.02 -0.26 -0.04 1.22 0.93 1uk4A1 ALA 191 H 0.00 0.08 0.15 -0.55 8.40 8.08 1uk4A1 ALA 191 HA 0.01 0.14 0.52 -0.75 4.34 4.25 1uk4A1 ALA 191 HB3 0.01 -0.01 0.09 -0.04 1.41 1.45 1uk4A1 GLN 192 H 0.02 -0.03 0.02 -0.55 8.47 7.93 1uk4A1 GLN 192 HA 0.06 -0.05 0.36 -0.75 4.36 3.98 1uk4A1 GLN 192 HB2 0.21 0.02 -0.07 -0.04 2.15 2.27 1uk4A1 GLN 192 HB3 0.05 -0.02 0.05 -0.04 2.02 2.05 1uk4A1 GLN 192 HG2 0.03 -0.11 -0.32 -0.04 2.40 1.95 1uk4A1 GLN 192 HG3 0.06 0.10 -0.12 -0.04 2.39 2.39 1uk4A1 GLN 192 HE21 -0.03 0.28 0.14 -0.04 6.97 7.31 1uk4A1 GLN 192 HE22 -0.00 0.03 0.03 -0.04 7.69 7.70 1uk4A1 ALA 193 H 0.11 0.18 0.15 -0.55 8.40 8.29 1uk4A1 ALA 193 HA 0.09 0.11 0.84 -0.75 4.34 4.62 1uk4A1 ALA 193 HB3 0.05 0.03 -0.02 -0.04 1.41 1.44 1uk4A1 ALA 194 H 0.09 0.05 0.12 -0.55 8.40 8.12 1uk4A1 ALA 194 HA 0.39 0.05 0.50 -0.75 4.34 4.52 1uk4A1 ALA 194 HB3 0.09 0.00 0.05 -0.04 1.41 1.51 1uk4A1 GLY 195 H 0.18 0.11 0.21 -0.55 8.43 8.39 1uk4A1 GLY 195 HA2 0.06 0.07 0.50 -0.51 4.01 4.13 1uk4A1 GLY 195 HA3 0.07 0.03 0.37 -0.51 4.01 3.96 1uk4A1 THR 196 H 0.03 0.06 0.13 -0.55 8.28 7.96 1uk4A1 THR 196 HA 0.02 0.07 0.44 -0.75 4.39 4.17 1uk4A1 THR 196 HB 0.01 0.13 0.02 -0.04 4.32 4.44 1uk4A1 THR 196 HG23 0.01 0.00 0.05 -0.04 1.22 1.25 1uk4A1 ASP 197 H 0.01 0.13 0.18 -0.55 8.40 8.16 1uk4A1 ASP 197 HA -0.01 0.05 0.75 -0.75 4.63 4.67 1uk4A1 ASP 197 HB2 0.00 0.02 0.06 -0.04 2.71 2.76 1uk4A1 ASP 197 HB3 -0.02 0.05 0.01 -0.04 2.70 2.70 1uk4A1 THR 198 H -0.04 0.07 0.19 -0.55 8.28 7.95 1uk4A1 THR 198 HA -0.03 0.34 0.86 -0.75 4.39 4.80 1uk4A1 THR 198 HB -0.03 0.03 -0.08 -0.04 4.32 4.20 1uk4A1 THR 198 HG23 0.00 0.02 -0.27 -0.04 1.22 0.93 1uk4A1 THR 199 H -0.15 0.66 0.36 -0.55 8.28 8.60 1uk4A1 THR 199 HA -0.22 0.09 0.68 -0.75 4.39 4.18 1uk4A1 THR 199 HB -1.01 -0.01 0.15 -0.04 4.32 3.41 1uk4A1 THR 199 HG23 -0.80 -0.03 -0.23 -0.04 1.22 0.12 1uk4A1 ILE 200 H -0.17 0.24 0.18 -0.55 8.25 7.95 1uk4A1 ILE 200 HA -0.09 0.07 0.54 -0.75 4.18 3.95 1uk4A1 ILE 200 HB -0.07 0.13 0.34 -0.04 1.89 2.24 1uk4A1 ILE 200 HG12 -0.06 -0.02 0.08 -0.04 1.49 1.45 1uk4A1 ILE 200 HG13 -0.09 0.01 0.19 -0.04 1.21 1.28 1uk4A1 ILE 200 HG23 -0.04 -0.05 0.05 -0.04 0.93 0.84 1uk4A1 ILE 200 HD13 -0.06 0.07 0.11 -0.04 0.88 0.95 1uk4A1 THR 201 H -0.06 0.36 0.29 -0.55 8.28 8.33 1uk4A1 THR 201 HA 0.13 0.08 0.23 -0.75 4.39 4.08 1uk4A1 THR 201 HB 0.12 -0.07 -0.02 -0.04 4.32 4.30 1uk4A1 THR 201 HG23 0.49 -0.01 -0.12 -0.04 1.22 1.54 1uk4A1 LEU 202 H -0.09 0.11 -0.21 -0.55 8.37 7.63 1uk4A1 LEU 202 HA 0.01 0.04 0.36 -0.75 4.35 4.00 1uk4A1 LEU 202 HB2 -0.37 -0.03 0.07 -0.04 1.64 1.27 1uk4A1 LEU 202 HB3 -0.13 0.02 0.05 -0.04 1.64 1.53 1uk4A1 LEU 202 HG 0.04 0.03 -0.23 -0.04 1.64 1.43 1uk4A1 LEU 202 HD13 0.04 -0.02 0.00 -0.04 0.93 0.92 1uk4A1 LEU 202 HD23 0.10 0.00 -0.01 -0.04 0.89 0.95 1uk4A1 ASN 203 H 0.00 0.20 -0.16 -0.55 8.53 8.03 1uk4A1 ASN 203 HA 0.11 0.06 0.47 -0.75 4.76 4.65 1uk4A1 ASN 203 HB2 0.01 0.13 0.02 -0.04 2.88 3.00 1uk4A1 ASN 203 HB3 0.10 -0.13 -0.24 -0.04 2.79 2.48 1uk4A1 ASN 203 HD21 -0.00 0.46 0.05 -0.04 7.03 7.49 1uk4A1 ASN 203 HD22 -0.03 0.35 0.05 -0.04 7.74 8.07 1uk4A1 VAL 204 H 0.04 0.42 -0.09 -0.55 8.24 8.07 1uk4A1 VAL 204 HA 0.11 0.39 0.44 -0.75 4.13 4.31 1uk4A1 VAL 204 HB 0.18 0.06 0.04 -0.04 2.12 2.36 1uk4A1 VAL 204 HG13 0.19 -0.02 -0.19 -0.04 0.97 0.91 1uk4A1 VAL 204 HG23 -0.05 0.04 -0.24 -0.04 0.95 0.65 1uk4A1 LEU 205 H 0.12 0.51 -0.27 -0.55 8.37 8.18 1uk4A1 LEU 205 HA 0.07 0.01 0.35 -0.75 4.35 4.02 1uk4A1 LEU 205 HB2 0.10 0.20 0.16 -0.04 1.64 2.06 1uk4A1 LEU 205 HB3 0.18 -0.07 -0.04 -0.04 1.64 1.67 1uk4A1 LEU 205 HG 0.09 0.08 -0.03 -0.04 1.64 1.74 1uk4A1 LEU 205 HD13 -0.00 -0.04 -0.10 -0.04 0.93 0.74 1uk4A1 LEU 205 HD23 -0.07 -0.01 -0.11 -0.04 0.89 0.66 1uk4A1 ALA 206 H 0.15 0.40 -0.16 -0.55 8.40 8.24 1uk4A1 ALA 206 HA 0.17 -0.05 0.37 -0.75 4.34 4.08 1uk4A1 ALA 206 HB3 0.13 0.06 -0.01 -0.04 1.41 1.55 1uk4A1 TRP 207 H 0.30 0.65 -0.22 -0.55 7.97 8.15 1uk4A1 TRP 207 HA -0.17 -0.01 0.37 -0.75 4.62 4.06 1uk4A1 TRP 207 HB2 -0.01 0.03 0.11 -0.04 3.23 3.32 1uk4A1 TRP 207 HB3 -0.09 0.19 0.19 -0.04 3.23 3.49 1uk4A1 TRP 207 HD1 -0.49 -0.03 -0.01 -0.04 7.22 6.65 1uk4A1 TRP 207 HE1 -0.25 0.12 0.01 -0.04 10.20 10.04 1uk4A1 TRP 207 HE3 -0.17 0.09 -0.04 -0.04 7.59 7.42 1uk4A1 TRP 207 HZ2 -0.05 0.08 0.04 -0.04 7.44 7.47 1uk4A1 TRP 207 HZ3 -0.16 -0.01 -0.08 -0.04 7.13 6.84 1uk4A1 TRP 207 HH2 -0.04 0.12 0.00 -0.04 7.19 7.24 1uk4A1 LEU 208 H 0.06 0.50 -0.14 -0.55 8.37 8.25 1uk4A1 LEU 208 HA -0.57 0.02 0.41 -0.75 4.35 3.46 1uk4A1 LEU 208 HB2 -0.19 0.10 0.12 -0.04 1.64 1.63 1uk4A1 LEU 208 HB3 -0.36 -0.04 -0.02 -0.04 1.64 1.18 1uk4A1 LEU 208 HG -0.01 0.24 0.02 -0.04 1.64 1.86 1uk4A1 LEU 208 HD13 -0.17 -0.03 -0.11 -0.04 0.93 0.58 1uk4A1 LEU 208 HD23 -0.79 -0.01 -0.08 -0.04 0.89 -0.03 1uk4A1 TYR 209 H 0.06 0.48 -0.16 -0.55 8.29 8.12 1uk4A1 TYR 209 HA -0.07 0.01 0.33 -0.75 4.56 4.08 1uk4A1 TYR 209 HB2 -0.06 0.16 0.16 -0.04 3.06 3.27 1uk4A1 TYR 209 HB3 -0.07 -0.01 -0.03 -0.04 2.98 2.82 1uk4A1 TYR 209 HD2 -0.04 0.16 -0.10 -0.04 7.15 7.12 1uk4A1 TYR 209 HE2 -0.04 -0.00 -0.04 -0.04 6.85 6.72 1uk4A1 ALA 210 H -0.12 0.44 -0.31 -0.55 8.40 7.86 1uk4A1 ALA 210 HA -0.19 -0.01 0.36 -0.75 4.34 3.75 1uk4A1 ALA 210 HB3 -0.62 0.07 0.12 -0.04 1.41 0.93 1uk4A1 ALA 211 H -0.54 0.48 -0.13 -0.55 8.40 7.67 1uk4A1 ALA 211 HA -0.42 -0.05 0.39 -0.75 4.34 3.51 1uk4A1 ALA 211 HB3 -0.40 0.02 0.15 -0.04 1.41 1.14 1uk4A1 VAL 212 H -0.10 0.62 -0.04 -0.55 8.24 8.16 1uk4A1 VAL 212 HA -0.17 -0.01 0.15 -0.75 4.13 3.35 1uk4A1 VAL 212 HB -0.09 0.08 0.12 -0.04 2.12 2.18 1uk4A1 VAL 212 HG13 -0.12 -0.01 -0.13 -0.04 0.97 0.67 1uk4A1 VAL 212 HG23 -0.18 -0.01 -0.01 -0.04 0.95 0.71 1uk4A1 ILE 213 H -0.10 0.63 -0.22 -0.55 8.25 8.00 1uk4A1 ILE 213 HA -0.05 0.01 0.40 -0.75 4.18 3.79 1uk4A1 ILE 213 HB -0.09 0.10 0.18 -0.04 1.89 2.04 1uk4A1 ILE 213 HG12 -0.01 -0.03 -0.02 -0.04 1.49 1.39 1uk4A1 ILE 213 HG13 -0.00 0.26 -0.04 -0.04 1.21 1.38 1uk4A1 ILE 213 HG23 -0.02 -0.02 -0.10 -0.04 0.93 0.74 1uk4A1 ILE 213 HD13 -0.01 -0.04 -0.07 -0.04 0.88 0.72 1uk4A1 ASN 214 H -0.14 0.53 -0.11 -0.55 8.53 8.26 1uk4A1 ASN 214 HA -0.05 0.12 0.68 -0.75 4.76 4.76 1uk4A1 ASN 214 HB2 -0.15 0.03 0.14 -0.04 2.88 2.86 1uk4A1 ASN 214 HB3 -0.05 -0.07 0.19 -0.04 2.79 2.82 1uk4A1 ASN 214 HD21 -0.08 -0.07 -0.01 -0.04 7.03 6.83 1uk4A1 ASN 214 HD22 -0.33 0.07 -0.04 -0.04 7.74 7.39 1uk4A1 GLY 215 H -0.09 0.42 -0.57 -0.55 8.43 7.64 1uk4A1 GLY 215 HA2 -0.07 0.03 0.27 -0.51 4.01 3.73 1uk4A1 GLY 215 HA3 -0.04 0.11 0.72 -0.51 4.01 4.29 1uk4A1 ASP 216 H -0.10 0.68 -0.05 -0.55 8.40 8.38 1uk4A1 ASP 216 HA 0.02 0.07 0.73 -0.75 4.63 4.69 1uk4A1 ASP 216 HB2 -0.08 0.12 0.13 -0.04 2.71 2.84 1uk4A1 ASP 216 HB3 0.00 -0.09 0.13 -0.04 2.70 2.70 1uk4A1 ARG 217 H -0.13 0.23 0.05 -0.55 8.46 8.06 1uk4A1 ARG 217 HA -1.20 0.18 0.88 -0.75 4.34 3.45 1uk4A1 ARG 217 HB2 -0.41 -0.03 0.11 -0.04 1.90 1.53 1uk4A1 ARG 217 HB3 -0.31 0.07 -0.23 -0.04 1.80 1.29 1uk4A1 ARG 217 HG2 -0.14 0.04 -0.06 -0.04 1.67 1.46 1uk4A1 ARG 217 HG3 -0.18 -0.01 -0.13 -0.04 1.67 1.31 1uk4A1 ARG 217 HD2 -0.13 -0.02 -0.04 -0.04 3.22 2.98 1uk4A1 ARG 217 HD3 -0.13 0.06 -0.09 -0.04 3.22 3.01 1uk4A1 TRP 218 H -0.10 0.12 0.04 -0.55 7.97 7.48 1uk4A1 TRP 218 HA -0.18 0.12 0.43 -0.75 4.62 4.23 1uk4A1 TRP 218 HB2 -0.05 0.06 0.05 -0.04 3.23 3.26 1uk4A1 TRP 218 HB3 -0.08 -0.00 0.13 -0.04 3.23 3.24 1uk4A1 TRP 218 HD1 -0.02 -0.05 0.08 -0.04 7.22 7.19 1uk4A1 TRP 218 HE1 0.11 0.36 0.08 -0.04 10.20 10.70 1uk4A1 TRP 218 HE3 0.04 0.02 -0.33 -0.04 7.59 7.27 1uk4A1 TRP 218 HZ2 0.09 -0.02 -0.27 -0.04 7.44 7.21 1uk4A1 TRP 218 HZ3 0.07 0.05 -0.10 -0.04 7.13 7.10 1uk4A1 TRP 218 HH2 0.06 -0.02 -0.04 -0.04 7.19 7.15 1uk4A1 PHE 219 H -1.66 0.02 -0.23 -0.55 8.34 5.92 1uk4A1 PHE 219 HA -0.44 0.12 0.29 -0.75 4.62 3.83 1uk4A1 PHE 219 HB2 -0.58 0.01 -0.02 -0.04 3.15 2.52 1uk4A1 PHE 219 HB3 -1.73 0.01 -0.02 -0.04 3.06 1.28 1uk4A1 PHE 219 HD2 -0.97 -0.01 -0.24 -0.04 7.28 6.02 1uk4A1 PHE 219 HE2 -0.42 -0.01 -0.10 -0.04 7.38 6.80 1uk4A1 PHE 219 HZ -0.40 0.11 0.07 -0.04 7.32 7.05 1uk4A1 LEU 220 H -0.65 0.27 -0.63 -0.55 8.37 6.82 1uk4A1 LEU 220 HA -0.11 -0.04 0.42 -0.75 4.35 3.86 1uk4A1 LEU 220 HB2 -0.27 0.16 0.04 -0.04 1.64 1.52 1uk4A1 LEU 220 HB3 -0.17 -0.00 0.02 -0.04 1.64 1.45 1uk4A1 LEU 220 HG -0.66 -0.04 -0.01 -0.04 1.64 0.90 1uk4A1 LEU 220 HD13 -0.22 0.01 -0.02 -0.04 0.93 0.65 1uk4A1 LEU 220 HD23 -0.15 -0.02 -0.07 -0.04 0.89 0.61 1uk4A1 ASN 221 H -0.05 0.14 0.16 -0.55 8.53 8.24 1uk4A1 ASN 221 HA -0.00 0.24 0.76 -0.75 4.76 5.00 1uk4A1 ASN 221 HB2 0.16 -0.14 0.15 -0.04 2.88 3.00 1uk4A1 ASN 221 HB3 0.07 0.19 -0.18 -0.04 2.79 2.83 1uk4A1 ASN 221 HD21 0.07 -0.08 -0.57 -0.04 7.03 6.42 1uk4A1 ASN 221 HD22 0.06 0.12 -0.17 -0.04 7.74 7.71 1uk4A1 ARG 222 H -0.03 0.14 0.14 -0.55 8.46 8.16 1uk4A1 ARG 222 HA -0.18 0.17 0.61 -0.75 4.34 4.19 1uk4A1 ARG 222 HB2 -0.21 0.03 0.09 -0.04 1.90 1.76 1uk4A1 ARG 222 HB3 -0.62 -0.02 0.07 -0.04 1.80 1.19 1uk4A1 ARG 222 HG2 -0.51 -0.01 0.12 -0.04 1.67 1.24 1uk4A1 ARG 222 HG3 -0.25 0.02 0.08 -0.04 1.67 1.49 1uk4A1 ARG 222 HD2 -0.27 0.01 0.01 -0.04 3.22 2.94 1uk4A1 ARG 222 HD3 -0.67 -0.02 -0.03 -0.04 3.22 2.45 1uk4A1 PHE 223 H 0.13 0.01 -0.19 -0.55 8.34 7.74 1uk4A1 PHE 223 HA -0.01 0.25 0.96 -0.75 4.62 5.07 1uk4A1 PHE 223 HB2 -0.00 0.03 0.03 -0.04 3.15 3.17 1uk4A1 PHE 223 HB3 0.00 -0.06 0.20 -0.04 3.06 3.16 1uk4A1 PHE 223 HD2 -0.00 -0.02 0.01 -0.04 7.28 7.23 1uk4A1 PHE 223 HE2 0.00 0.02 -0.02 -0.04 7.38 7.34 1uk4A1 PHE 223 HZ 0.00 0.02 -0.02 -0.04 7.32 7.28 1uk4A1 THR 224 H 0.21 0.22 0.19 -0.55 8.28 8.35 1uk4A1 THR 224 HA 0.05 0.19 0.70 -0.75 4.39 4.57 1uk4A1 THR 224 HB 0.03 0.10 -0.20 -0.04 4.32 4.20 1uk4A1 THR 224 HG23 0.06 -0.00 -0.18 -0.04 1.22 1.05 1uk4A1 THR 225 H 0.03 0.24 0.13 -0.55 8.28 8.14 1uk4A1 THR 225 HA 0.05 0.17 0.67 -0.75 4.39 4.53 1uk4A1 THR 225 HB 0.07 0.15 -0.19 -0.04 4.32 4.30 1uk4A1 THR 225 HG23 0.02 0.03 -0.21 -0.04 1.22 1.02 1uk4A1 THR 226 H 0.06 0.17 0.17 -0.55 8.28 8.13 1uk4A1 THR 226 HA 0.04 0.21 0.79 -0.75 4.39 4.68 1uk4A1 THR 226 HB 0.04 0.11 0.15 -0.04 4.32 4.58 1uk4A1 THR 226 HG23 0.05 -0.32 0.01 -0.04 1.22 0.93 1uk4A1 LEU 227 H 0.05 0.24 0.17 -0.55 8.37 8.28 1uk4A1 LEU 227 HA 0.11 0.10 0.35 -0.75 4.35 4.16 1uk4A1 LEU 227 HB2 0.06 0.03 0.15 -0.04 1.64 1.83 1uk4A1 LEU 227 HB3 0.07 0.05 0.00 -0.04 1.64 1.73 1uk4A1 LEU 227 HG 0.07 -0.01 -0.06 -0.04 1.64 1.61 1uk4A1 LEU 227 HD13 0.07 -0.01 -0.11 -0.04 0.93 0.84 1uk4A1 LEU 227 HD23 0.17 0.00 -0.06 -0.04 0.89 0.96 1uk4A1 ASN 228 H 0.07 0.07 -0.19 -0.55 8.53 7.93 1uk4A1 ASN 228 HA 0.07 0.14 0.44 -0.75 4.76 4.66 1uk4A1 ASN 228 HB2 0.05 -0.02 0.10 -0.04 2.88 2.97 1uk4A1 ASN 228 HB3 0.04 0.02 0.00 -0.04 2.79 2.81 1uk4A1 ASN 228 HD21 0.02 0.06 -0.03 -0.04 7.03 7.05 1uk4A1 ASN 228 HD22 0.03 -0.00 -0.17 -0.04 7.74 7.55 1uk4A1 ASP 229 H 0.07 0.00 -0.21 -0.55 8.40 7.72 1uk4A1 ASP 229 HA 0.04 0.12 0.45 -0.75 4.63 4.49 1uk4A1 ASP 229 HB2 0.07 -0.12 0.18 -0.04 2.71 2.81 1uk4A1 ASP 229 HB3 0.05 0.10 0.06 -0.04 2.70 2.87 1uk4A1 PHE 230 H 0.21 0.45 -0.26 -0.55 8.34 8.19 1uk4A1 PHE 230 HA 0.01 0.10 0.45 -0.75 4.62 4.42 1uk4A1 PHE 230 HB2 0.02 -0.02 -0.04 -0.04 3.15 3.07 1uk4A1 PHE 230 HB3 0.03 0.08 0.08 -0.04 3.06 3.21 1uk4A1 PHE 230 HD2 0.02 0.02 -0.09 -0.04 7.28 7.19 1uk4A1 PHE 230 HE2 0.00 0.02 -0.10 -0.04 7.38 7.27 1uk4A1 PHE 230 HZ 0.04 0.04 -0.08 -0.04 7.32 7.27 1uk4A1 ASN 231 H 0.13 0.42 -0.11 -0.55 8.53 8.41 1uk4A1 ASN 231 HA -0.17 0.01 0.46 -0.75 4.76 4.31 1uk4A1 ASN 231 HB2 0.05 0.09 0.18 -0.04 2.88 3.16 1uk4A1 ASN 231 HB3 0.02 0.02 0.05 -0.04 2.79 2.84 1uk4A1 ASN 231 HD21 0.13 0.20 0.09 -0.04 7.03 7.41 1uk4A1 ASN 231 HD22 0.09 -0.04 0.02 -0.04 7.74 7.77 1uk4A1 LEU 232 H -0.00 0.37 -0.26 -0.55 8.37 7.93 1uk4A1 LEU 232 HA -0.02 0.04 0.37 -0.75 4.35 3.99 1uk4A1 LEU 232 HB2 0.00 0.08 0.15 -0.04 1.64 1.83 1uk4A1 LEU 232 HB3 -0.01 0.01 -0.01 -0.04 1.64 1.59 1uk4A1 LEU 232 HG 0.01 0.11 0.06 -0.04 1.64 1.78 1uk4A1 LEU 232 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 1uk4A1 LEU 232 HD23 -0.00 -0.01 -0.00 -0.04 0.89 0.84 1uk4A1 VAL 233 H -0.07 0.31 -0.24 -0.55 8.24 7.69 1uk4A1 VAL 233 HA 0.00 0.08 0.47 -0.75 4.13 3.92 1uk4A1 VAL 233 HB -0.12 0.00 0.20 -0.04 2.12 2.15 1uk4A1 VAL 233 HG13 0.03 0.00 -0.11 -0.04 0.97 0.84 1uk4A1 VAL 233 HG23 0.01 0.02 0.05 -0.04 0.95 0.99 1uk4A1 ALA 234 H -0.44 0.70 0.07 -0.55 8.40 8.19 1uk4A1 ALA 234 HA -0.31 0.01 0.33 -0.75 4.34 3.61 1uk4A1 ALA 234 HB3 -0.67 -0.03 0.03 -0.04 1.41 0.70 1uk4A1 MET 235 H -0.09 0.70 -0.17 -0.55 8.47 8.37 1uk4A1 MET 235 HA 0.03 0.06 0.37 -0.75 4.52 4.22 1uk4A1 MET 235 HB2 -0.03 0.30 0.13 -0.04 2.15 2.51 1uk4A1 MET 235 HB3 -0.02 -0.02 -0.04 -0.04 2.03 1.91 1uk4A1 MET 235 HG2 0.01 -0.05 0.02 -0.04 2.63 2.57 1uk4A1 MET 235 HG3 0.02 0.09 0.05 -0.04 2.56 2.69 1uk4A1 MET 235 HE3 0.02 -0.01 -0.03 -0.04 2.10 2.04 1uk4A1 LYS 236 H -0.05 0.48 -0.46 -0.55 8.42 7.84 1uk4A1 LYS 236 HA -0.12 0.02 0.52 -0.75 4.32 3.99 1uk4A1 LYS 236 HB2 -0.44 0.04 0.14 -0.04 1.87 1.57 1uk4A1 LYS 236 HB3 -0.30 -0.08 0.09 -0.04 1.79 1.46 1uk4A1 LYS 236 HG2 -0.06 0.28 0.35 -0.04 1.46 1.99 1uk4A1 LYS 236 HG3 -0.09 -0.12 0.10 -0.04 1.46 1.31 1uk4A1 LYS 236 HD2 -0.09 -0.08 0.05 -0.04 1.69 1.53 1uk4A1 LYS 236 HD3 -0.06 -0.10 -0.03 -0.04 1.68 1.44 1uk4A1 LYS 236 HE2 -0.03 0.27 0.01 -0.04 2.99 3.20 1uk4A1 LYS 236 HE3 -0.04 -0.10 0.00 -0.04 2.99 2.81 1uk4A1 TYR 237 H 0.06 0.32 -0.03 -0.55 8.29 8.09 1uk4A1 TYR 237 HA 0.01 0.09 0.48 -0.75 4.56 4.39 1uk4A1 TYR 237 HB2 -0.21 0.01 0.11 -0.04 3.06 2.92 1uk4A1 TYR 237 HB3 -0.00 -0.05 0.17 -0.04 2.98 3.06 1uk4A1 TYR 237 HD2 -0.09 0.06 -0.01 -0.04 7.15 7.07 1uk4A1 TYR 237 HE2 -0.05 -0.03 -0.02 -0.04 6.85 6.71 1uk4A1 ASN 238 H 0.04 0.30 -1.22 -0.55 8.53 7.11 1uk4A1 ASN 238 HA 0.06 0.10 0.25 -0.75 4.76 4.42 1uk4A1 ASN 238 HB2 0.04 0.04 -0.09 -0.04 2.88 2.84 1uk4A1 ASN 238 HB3 0.09 0.11 0.06 -0.04 2.79 3.01 1uk4A1 ASN 238 HD21 -0.00 0.38 0.28 -0.04 7.03 7.64 1uk4A1 ASN 238 HD22 0.01 -0.03 0.10 -0.04 7.74 7.78 1uk4A1 TYR 239 H 0.23 0.44 -0.22 -0.55 8.29 8.19 1uk4A1 TYR 239 HA 0.01 0.01 0.85 -0.75 4.56 4.67 1uk4A1 TYR 239 HB2 -0.05 0.06 -0.11 -0.04 3.06 2.91 1uk4A1 TYR 239 HB3 -0.02 0.01 -0.10 -0.04 2.98 2.83 1uk4A1 TYR 239 HD2 0.06 0.08 -0.26 -0.04 7.15 6.99 1uk4A1 TYR 239 HE2 0.04 0.02 -0.07 -0.04 6.85 6.79 1uk4A1 GLU 240 H -0.03 0.51 0.29 -0.55 8.60 8.83 1uk4A1 GLU 240 HA 0.04 0.10 0.40 -0.75 4.29 4.08 1uk4A1 GLU 240 HB2 -0.02 -0.13 0.32 -0.04 2.09 2.22 1uk4A1 GLU 240 HB3 0.04 0.05 -0.04 -0.04 1.99 2.00 1uk4A1 GLU 240 HG2 -0.01 0.01 -0.03 -0.04 2.34 2.26 1uk4A1 GLU 240 HG3 -0.01 -0.09 -0.01 -0.04 2.34 2.18 1uk4A1 PRO 241 HA 0.09 0.04 0.47 -0.51 4.44 4.53 1uk4A1 PRO 241 HB2 0.10 -0.04 -0.03 -0.04 2.28 2.27 1uk4A1 PRO 241 HB3 0.07 0.02 0.08 -0.04 2.02 2.16 1uk4A1 PRO 241 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1uk4A1 PRO 241 HG3 0.05 0.11 0.08 -0.04 2.03 2.23 1uk4A1 PRO 241 HD2 0.08 0.04 0.18 -0.04 3.68 3.94 1uk4A1 PRO 241 HD3 0.05 0.17 0.21 -0.04 3.65 4.04 1uk4A1 LEU 242 H 0.22 0.11 0.15 -0.55 8.37 8.30 1uk4A1 LEU 242 HA 0.25 0.08 0.66 -0.75 4.35 4.59 1uk4A1 LEU 242 HB2 0.40 0.07 0.01 -0.04 1.64 2.08 1uk4A1 LEU 242 HB3 0.32 -0.02 0.06 -0.04 1.64 1.96 1uk4A1 LEU 242 HG 0.16 -0.02 -0.16 -0.04 1.64 1.57 1uk4A1 LEU 242 HD13 0.14 -0.03 -0.03 -0.04 0.93 0.97 1uk4A1 LEU 242 HD23 -0.03 0.00 -0.10 -0.04 0.89 0.72 1uk4A1 THR 243 H 0.48 0.13 0.17 -0.55 8.28 8.52 1uk4A1 THR 243 HA 0.10 0.32 1.02 -0.75 4.39 5.08 1uk4A1 THR 243 HB -0.02 -0.03 0.13 -0.04 4.32 4.36 1uk4A1 THR 243 HG23 0.11 0.09 -0.18 -0.04 1.22 1.19 1uk4A1 GLN 244 H 0.03 0.27 0.16 -0.55 8.47 8.39 1uk4A1 GLN 244 HA 0.04 0.06 0.40 -0.75 4.36 4.11 1uk4A1 GLN 244 HB2 0.02 0.04 0.18 -0.04 2.15 2.35 1uk4A1 GLN 244 HB3 0.01 0.06 0.06 -0.04 2.02 2.11 1uk4A1 GLN 244 HG2 0.02 0.08 0.03 -0.04 2.40 2.48 1uk4A1 GLN 244 HG3 0.02 0.02 0.01 -0.04 2.39 2.39 1uk4A1 GLN 244 HE21 0.03 -0.01 0.02 -0.04 6.97 6.96 1uk4A1 GLN 244 HE22 0.02 0.01 0.04 -0.04 7.69 7.72 1uk4A1 ASP 245 H -0.05 0.11 -0.15 -0.55 8.40 7.76 1uk4A1 ASP 245 HA -0.01 0.12 0.35 -0.75 4.63 4.34 1uk4A1 ASP 245 HB2 -0.07 0.02 0.08 -0.04 2.71 2.70 1uk4A1 ASP 245 HB3 -0.23 -0.00 -0.02 -0.04 2.70 2.40 1uk4A1 HIS 246 H -0.05 0.12 -0.46 -0.55 8.41 7.48 1uk4A1 HIS 246 HA 0.06 0.12 0.52 -0.75 4.63 4.57 1uk4A1 HIS 246 HB2 0.07 0.12 0.24 -0.04 3.26 3.64 1uk4A1 HIS 246 HB3 0.07 0.01 0.02 -0.04 3.20 3.25 1uk4A1 HIS 246 HD2 0.08 0.04 -0.01 -0.04 6.97 7.03 1uk4A1 HIS 246 HE1 0.07 0.11 0.00 -0.04 7.75 7.89 1uk4A1 VAL 247 H 0.12 0.44 0.03 -0.55 8.24 8.28 1uk4A1 VAL 247 HA 0.05 0.01 0.36 -0.75 4.13 3.80 1uk4A1 VAL 247 HB 0.04 0.15 0.16 -0.04 2.12 2.43 1uk4A1 VAL 247 HG13 0.02 -0.01 -0.09 -0.04 0.97 0.84 1uk4A1 VAL 247 HG23 0.05 0.02 -0.04 -0.04 0.95 0.94 1uk4A1 ASP 248 H 0.04 0.45 -0.32 -0.55 8.40 8.03 1uk4A1 ASP 248 HA 0.00 0.03 0.41 -0.75 4.63 4.32 1uk4A1 ASP 248 HB2 0.02 0.13 0.09 -0.04 2.71 2.91 1uk4A1 ASP 248 HB3 0.02 0.00 0.04 -0.04 2.70 2.71 1uk4A1 ILE 249 H 0.06 0.36 -0.29 -0.55 8.25 7.82 1uk4A1 ILE 249 HA 0.01 0.06 0.51 -0.75 4.18 4.02 1uk4A1 ILE 249 HB 0.11 0.13 0.21 -0.04 1.89 2.29 1uk4A1 ILE 249 HG12 0.12 -0.02 0.07 -0.04 1.49 1.62 1uk4A1 ILE 249 HG13 0.12 0.27 0.17 -0.04 1.21 1.73 1uk4A1 ILE 249 HG23 0.04 -0.03 -0.01 -0.04 0.93 0.89 1uk4A1 ILE 249 HD13 0.24 -0.03 0.02 -0.04 0.88 1.07 1uk4A1 LEU 250 H -0.01 0.37 -0.27 -0.55 8.37 7.92 1uk4A1 LEU 250 HA -0.18 0.04 0.51 -0.75 4.35 3.96 1uk4A1 LEU 250 HB2 -0.04 0.16 0.15 -0.04 1.64 1.87 1uk4A1 LEU 250 HB3 -0.22 -0.07 0.13 -0.04 1.64 1.45 1uk4A1 LEU 250 HG 0.00 0.03 -0.01 -0.04 1.64 1.62 1uk4A1 LEU 250 HD13 0.07 -0.02 -0.04 -0.04 0.93 0.90 1uk4A1 LEU 250 HD23 -0.06 0.02 -0.03 -0.04 0.89 0.78 1uk4A1 GLY 251 H -0.07 0.36 -0.67 -0.55 8.43 7.51 1uk4A1 GLY 251 HA2 -0.07 -0.05 0.31 -0.51 4.01 3.70 1uk4A1 GLY 251 HA3 -0.06 0.13 0.30 -0.51 4.01 3.87 1uk4A1 PRO 252 HA -0.08 0.07 0.46 -0.51 4.44 4.38 1uk4A1 PRO 252 HB2 -0.15 -0.01 0.07 -0.04 2.28 2.15 1uk4A1 PRO 252 HB3 -0.08 0.07 0.05 -0.04 2.02 2.01 1uk4A1 PRO 252 HG2 -0.11 0.05 0.06 -0.04 2.03 2.00 1uk4A1 PRO 252 HG3 -0.06 0.04 0.05 -0.04 2.03 2.02 1uk4A1 PRO 252 HD2 -0.14 0.31 0.00 -0.04 3.68 3.81 1uk4A1 PRO 252 HD3 -0.07 0.12 0.11 -0.04 3.65 3.77 1uk4A1 LEU 253 H -0.24 0.18 -0.12 -0.55 8.37 7.63 1uk4A1 LEU 253 HA -0.16 0.08 0.41 -0.75 4.35 3.93 1uk4A1 LEU 253 HB2 -0.66 0.04 0.13 -0.04 1.64 1.11 1uk4A1 LEU 253 HB3 -0.58 0.02 -0.00 -0.04 1.64 1.03 1uk4A1 LEU 253 HG -0.20 -0.04 0.06 -0.04 1.64 1.42 1uk4A1 LEU 253 HD13 -0.12 0.01 0.08 -0.04 0.93 0.86 1uk4A1 LEU 253 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1uk4A1 SER 254 H -0.39 0.60 -0.14 -0.55 8.46 7.98 1uk4A1 SER 254 HA 0.09 0.07 0.42 -0.75 4.49 4.32 1uk4A1 SER 254 HB2 -0.12 -0.08 0.07 -0.04 3.95 3.78 1uk4A1 SER 254 HB3 -0.10 0.18 0.13 -0.04 3.93 4.10 1uk4A1 ALA 255 H -0.09 0.57 -0.10 -0.55 8.40 8.25 1uk4A1 ALA 255 HA -0.02 -0.02 0.44 -0.75 4.34 3.99 1uk4A1 ALA 255 HB3 -0.03 0.00 0.09 -0.04 1.41 1.43 1uk4A1 GLN 256 H -0.06 0.61 -0.06 -0.55 8.47 8.42 1uk4A1 GLN 256 HA -0.02 0.01 0.41 -0.75 4.36 4.01 1uk4A1 GLN 256 HB2 -0.04 -0.01 0.12 -0.04 2.15 2.17 1uk4A1 GLN 256 HB3 -0.02 0.07 0.14 -0.04 2.02 2.16 1uk4A1 GLN 256 HG2 -0.01 0.04 -0.08 -0.04 2.40 2.31 1uk4A1 GLN 256 HG3 -0.01 -0.04 0.04 -0.04 2.39 2.34 1uk4A1 GLN 256 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 1uk4A1 GLN 256 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 1uk4A1 THR 257 H 0.03 0.49 -0.10 -0.55 8.28 8.15 1uk4A1 THR 257 HA 0.01 0.17 0.64 -0.75 4.39 4.46 1uk4A1 THR 257 HB 0.03 -0.03 0.04 -0.04 4.32 4.33 1uk4A1 THR 257 HG23 0.11 0.02 -0.03 -0.04 1.22 1.28 1uk4A1 GLY 258 H 0.02 0.44 -0.22 -0.55 8.43 8.12 1uk4A1 GLY 258 HA2 0.01 -0.02 0.30 -0.51 4.01 3.78 1uk4A1 GLY 258 HA3 -0.00 0.06 0.41 -0.51 4.01 3.97 1uk4A1 ILE 259 H 0.10 0.18 -0.27 -0.55 8.25 7.70 1uk4A1 ILE 259 HA 0.00 0.16 0.91 -0.75 4.18 4.50 1uk4A1 ILE 259 HB 0.04 -0.05 0.02 -0.04 1.89 1.86 1uk4A1 ILE 259 HG12 -0.05 0.05 -0.17 -0.04 1.49 1.28 1uk4A1 ILE 259 HG13 -0.01 0.21 -0.34 -0.04 1.21 1.03 1uk4A1 ILE 259 HG23 -0.10 -0.01 -0.19 -0.04 0.93 0.59 1uk4A1 ILE 259 HD13 -0.13 -0.01 -0.07 -0.04 0.88 0.63 1uk4A1 ALA 260 H 0.01 0.22 0.08 -0.55 8.40 8.17 1uk4A1 ALA 260 HA 0.05 0.10 0.37 -0.75 4.34 4.10 1uk4A1 ALA 260 HB3 0.01 0.01 0.09 -0.04 1.41 1.48 1uk4A1 VAL 261 H 0.06 0.22 0.17 -0.55 8.24 8.13 1uk4A1 VAL 261 HA 0.17 0.16 0.35 -0.75 4.13 4.05 1uk4A1 VAL 261 HB 0.02 -0.06 0.12 -0.04 2.12 2.15 1uk4A1 VAL 261 HG13 0.00 -0.01 -0.10 -0.04 0.97 0.82 1uk4A1 VAL 261 HG23 0.03 0.08 0.08 -0.04 0.95 1.10 1uk4A1 LEU 262 H -0.00 0.12 -0.23 -0.55 8.37 7.71 1uk4A1 LEU 262 HA -0.10 0.06 0.44 -0.75 4.35 4.00 1uk4A1 LEU 262 HB2 -0.00 0.03 0.05 -0.04 1.64 1.68 1uk4A1 LEU 262 HB3 -0.01 0.10 0.10 -0.04 1.64 1.78 1uk4A1 LEU 262 HG -0.01 -0.06 -0.04 -0.04 1.64 1.49 1uk4A1 LEU 262 HD13 0.01 0.03 0.05 -0.04 0.93 0.99 1uk4A1 LEU 262 HD23 -0.02 0.02 -0.19 -0.04 0.89 0.66 1uk4A1 ASP 263 H -0.02 0.40 -0.31 -0.55 8.40 7.92 1uk4A1 ASP 263 HA -0.01 0.12 0.64 -0.75 4.63 4.62 1uk4A1 ASP 263 HB2 -0.03 0.13 0.12 -0.04 2.71 2.89 1uk4A1 ASP 263 HB3 -0.04 0.12 0.01 -0.04 2.70 2.74 1uk4A1 MET 264 H -0.07 0.44 -0.15 -0.55 8.47 8.15 1uk4A1 MET 264 HA -0.13 0.10 0.36 -0.75 4.52 4.09 1uk4A1 MET 264 HB2 -0.28 0.07 -0.03 -0.04 2.15 1.87 1uk4A1 MET 264 HB3 -0.12 0.09 0.08 -0.04 2.03 2.04 1uk4A1 MET 264 HG2 -0.52 0.03 -0.05 -0.04 2.63 2.05 1uk4A1 MET 264 HG3 -0.20 -0.06 -0.11 -0.04 2.56 2.14 1uk4A1 MET 264 HE3 -1.04 0.02 -0.15 -0.04 2.10 0.89 1uk4A1 CYS 265 H -0.16 0.44 -0.16 -0.55 8.50 8.06 1uk4A1 CYS 265 HA -0.45 0.04 0.32 -0.75 4.58 3.73 1uk4A1 CYS 265 HB2 -0.27 0.07 0.07 -0.04 2.97 2.80 1uk4A1 CYS 265 HB3 -0.83 -0.04 -0.08 -0.04 2.97 1.98 1uk4A1 ALA 266 H -0.06 0.37 -0.51 -0.55 8.40 7.65 1uk4A1 ALA 266 HA 0.05 -0.04 0.19 -0.75 4.34 3.78 1uk4A1 ALA 266 HB3 0.04 0.05 -0.12 -0.04 1.41 1.35 1uk4A1 ALA 267 H -0.03 0.33 -0.42 -0.55 8.40 7.72 1uk4A1 ALA 267 HA 0.01 0.08 0.44 -0.75 4.34 4.12 1uk4A1 ALA 267 HB3 0.01 0.04 0.04 -0.04 1.41 1.46 1uk4A1 LEU 268 H -0.04 0.54 -0.11 -0.55 8.37 8.21 1uk4A1 LEU 268 HA -0.07 0.04 0.35 -0.75 4.35 3.91 1uk4A1 LEU 268 HB2 -0.03 0.01 0.01 -0.04 1.64 1.59 1uk4A1 LEU 268 HB3 0.10 0.04 0.11 -0.04 1.64 1.85 1uk4A1 LEU 268 HG 0.08 -0.00 -0.24 -0.04 1.64 1.44 1uk4A1 LEU 268 HD13 -0.00 -0.00 -0.05 -0.04 0.93 0.83 1uk4A1 LEU 268 HD23 0.32 -0.03 -0.10 -0.04 0.89 1.05 1uk4A1 LYS 269 H 0.10 0.72 -0.14 -0.55 8.42 8.55 1uk4A1 LYS 269 HA -0.02 -0.01 0.36 -0.75 4.32 3.90 1uk4A1 LYS 269 HB2 0.23 -0.09 0.04 -0.04 1.87 2.00 1uk4A1 LYS 269 HB3 0.08 0.17 0.09 -0.04 1.79 2.09 1uk4A1 LYS 269 HG2 0.01 0.05 -0.36 -0.04 1.46 1.12 1uk4A1 LYS 269 HG3 0.02 -0.05 -0.01 -0.04 1.46 1.37 1uk4A1 LYS 269 HD2 0.04 0.05 -0.06 -0.04 1.69 1.68 1uk4A1 LYS 269 HD3 0.02 -0.00 -0.06 -0.04 1.68 1.60 1uk4A1 LYS 269 HE2 0.09 0.01 -0.06 -0.04 2.99 2.99 1uk4A1 LYS 269 HE3 0.15 -0.05 -0.14 -0.04 2.99 2.91 1uk4A1 GLU 270 H 0.00 0.40 -0.34 -0.55 8.60 8.12 1uk4A1 GLU 270 HA -0.02 -0.00 0.43 -0.75 4.29 3.94 1uk4A1 GLU 270 HB2 0.02 0.00 0.09 -0.04 2.09 2.16 1uk4A1 GLU 270 HB3 0.02 0.21 0.11 -0.04 1.99 2.29 1uk4A1 GLU 270 HG2 0.05 0.05 -0.16 -0.04 2.34 2.24 1uk4A1 GLU 270 HG3 0.02 -0.07 0.01 -0.04 2.34 2.26 1uk4A1 LEU 271 H -0.05 0.52 -0.12 -0.55 8.37 8.17 1uk4A1 LEU 271 HA 0.01 0.12 0.32 -0.75 4.35 4.04 1uk4A1 LEU 271 HB2 -0.10 0.04 0.13 -0.04 1.64 1.67 1uk4A1 LEU 271 HB3 -0.08 -0.08 -0.10 -0.04 1.64 1.34 1uk4A1 LEU 271 HG -0.14 0.17 -0.02 -0.04 1.64 1.61 1uk4A1 LEU 271 HD13 -0.43 -0.05 -0.13 -0.04 0.93 0.28 1uk4A1 LEU 271 HD23 -0.13 -0.01 -0.10 -0.04 0.89 0.61 1uk4A1 LEU 272 H -0.18 0.43 -0.47 -0.55 8.37 7.60 1uk4A1 LEU 272 HA -0.35 0.04 0.56 -0.75 4.35 3.84 1uk4A1 LEU 272 HB2 -0.46 0.13 0.12 -0.04 1.64 1.39 1uk4A1 LEU 272 HB3 -1.37 -0.04 -0.02 -0.04 1.64 0.17 1uk4A1 LEU 272 HG -0.36 0.10 -0.04 -0.04 1.64 1.30 1uk4A1 LEU 272 HD13 -0.75 -0.04 -0.09 -0.04 0.93 0.01 1uk4A1 LEU 272 HD23 -0.45 -0.01 -0.02 -0.04 0.89 0.37 1uk4A1 GLN 273 H -0.16 0.39 -0.06 -0.55 8.47 8.09 1uk4A1 GLN 273 HA -0.00 0.11 0.69 -0.75 4.36 4.40 1uk4A1 GLN 273 HB2 -0.02 0.04 0.08 -0.04 2.15 2.21 1uk4A1 GLN 273 HB3 0.03 -0.06 0.11 -0.04 2.02 2.06 1uk4A1 GLN 273 HG2 0.12 -0.04 0.01 -0.04 2.40 2.45 1uk4A1 GLN 273 HG3 -0.07 0.09 0.03 -0.04 2.39 2.39 1uk4A1 GLN 273 HE21 0.02 -0.06 -0.02 -0.04 6.97 6.86 1uk4A1 GLN 273 HE22 0.07 -0.00 -0.01 -0.04 7.69 7.71 1uk4A1 ASN 274 H -0.03 0.32 -0.20 -0.55 8.53 8.07 1uk4A1 ASN 274 HA 0.03 0.16 0.98 -0.75 4.76 5.17 1uk4A1 ASN 274 HB2 0.06 0.16 -0.00 -0.04 2.88 3.05 1uk4A1 ASN 274 HB3 0.05 -0.08 0.08 -0.04 2.79 2.80 1uk4A1 ASN 274 HD21 0.03 -0.09 -0.05 -0.04 7.03 6.88 1uk4A1 ASN 274 HD22 0.06 0.03 -0.06 -0.04 7.74 7.73 1uk4A1 GLY 275 H -0.01 0.19 -0.11 -0.55 8.43 7.94 1uk4A1 GLY 275 HA2 0.03 0.08 0.37 -0.51 4.01 3.99 1uk4A1 GLY 275 HA3 0.05 -0.02 0.49 -0.51 4.01 4.02 1uk4A1 MET 276 H 0.10 0.09 0.15 -0.55 8.47 8.27 1uk4A1 MET 276 HA 0.41 0.23 0.67 -0.75 4.52 5.07 1uk4A1 MET 276 HB2 0.15 0.02 -0.01 -0.04 2.15 2.28 1uk4A1 MET 276 HB3 0.30 -0.01 -0.14 -0.04 2.03 2.13 1uk4A1 MET 276 HG2 0.41 -0.01 -0.19 -0.04 2.63 2.80 1uk4A1 MET 276 HG3 0.18 -0.05 -0.18 -0.04 2.56 2.47 1uk4A1 MET 276 HE3 0.37 0.03 -0.35 -0.04 2.10 2.12 1uk4A1 ASN 277 H 0.06 0.09 -0.07 -0.55 8.53 8.05 1uk4A1 ASN 277 HA 0.00 0.02 0.32 -0.75 4.76 4.36 1uk4A1 ASN 277 HB2 -0.05 0.20 -0.17 -0.04 2.88 2.82 1uk4A1 ASN 277 HB3 -0.06 -0.04 0.24 -0.04 2.79 2.90 1uk4A1 ASN 277 HD21 0.03 0.00 -0.03 -0.04 7.03 6.99 1uk4A1 ASN 277 HD22 -0.00 -0.03 -0.02 -0.04 7.74 7.64 1uk4A1 GLY 278 H 0.01 0.04 -0.06 -0.55 8.43 7.87 1uk4A1 GLY 278 HA2 -0.01 -0.02 0.35 -0.51 4.01 3.82 1uk4A1 GLY 278 HA3 -0.04 0.05 0.38 -0.51 4.01 3.89 1uk4A1 ARG 279 H -0.16 0.35 -0.94 -0.55 8.46 7.17 1uk4A1 ARG 279 HA -0.20 0.01 0.38 -0.75 4.34 3.77 1uk4A1 ARG 279 HB2 -0.63 0.22 0.04 -0.04 1.90 1.49 1uk4A1 ARG 279 HB3 -0.78 -0.10 0.13 -0.04 1.80 1.02 1uk4A1 ARG 279 HG2 -0.49 -0.04 0.06 -0.04 1.67 1.16 1uk4A1 ARG 279 HG3 -0.71 0.13 0.08 -0.04 1.67 1.14 1uk4A1 ARG 279 HD2 -3.34 -0.03 0.02 -0.04 3.22 -0.17 1uk4A1 ARG 279 HD3 -1.04 -0.05 0.07 -0.04 3.22 2.16 1uk4A1 THR 280 H -0.01 0.17 0.19 -0.55 8.28 8.07 1uk4A1 THR 280 HA 0.21 0.23 0.71 -0.75 4.39 4.79 1uk4A1 THR 280 HB 0.14 0.43 -0.03 -0.04 4.32 4.82 1uk4A1 THR 280 HG23 0.05 -0.02 -0.23 -0.04 1.22 0.97 1uk4A1 ILE 281 H 0.29 0.71 -0.04 -0.55 8.25 8.66 1uk4A1 ILE 281 HA 0.21 0.11 0.86 -0.75 4.18 4.60 1uk4A1 ILE 281 HB 0.24 0.04 -0.01 -0.04 1.89 2.12 1uk4A1 ILE 281 HG12 0.14 0.00 -0.11 -0.04 1.49 1.48 1uk4A1 ILE 281 HG13 0.45 -0.02 -0.54 -0.04 1.21 1.06 1uk4A1 ILE 281 HG23 -0.82 -0.00 -0.15 -0.04 0.93 -0.08 1uk4A1 ILE 281 HD13 -0.53 -0.01 -0.15 -0.04 0.88 0.15 1uk4A1 LEU 282 H 0.00 0.18 0.06 -0.55 8.37 8.07 1uk4A1 LEU 282 HA -0.03 0.07 0.31 -0.75 4.35 3.94 1uk4A1 LEU 282 HB2 -0.29 0.14 -0.23 -0.04 1.64 1.22 1uk4A1 LEU 282 HB3 0.01 0.06 0.26 -0.04 1.64 1.93 1uk4A1 LEU 282 HG -0.50 -0.08 -0.02 -0.04 1.64 1.00 1uk4A1 LEU 282 HD13 -1.21 -0.00 -0.10 -0.04 0.93 -0.42 1uk4A1 LEU 282 HD23 -0.22 0.03 0.03 -0.04 0.89 0.68 1uk4A1 GLY 283 H 0.12 0.01 -0.58 -0.55 8.43 7.43 1uk4A1 GLY 283 HA2 0.10 -0.01 0.24 -0.51 4.01 3.82 1uk4A1 GLY 283 HA3 0.12 0.19 0.74 -0.51 4.01 4.55 1uk4A1 SER 284 H 0.25 0.29 -0.20 -0.55 8.46 8.26 1uk4A1 SER 284 HA 0.11 -0.04 0.34 -0.75 4.49 4.14 1uk4A1 SER 284 HB2 0.14 0.01 0.12 -0.04 3.95 4.18 1uk4A1 SER 284 HB3 0.39 0.16 0.09 -0.04 3.93 4.52 1uk4A1 THR 285 H 0.07 0.07 0.19 -0.55 8.28 8.06 1uk4A1 THR 285 HA 0.13 0.27 0.84 -0.75 4.39 4.87 1uk4A1 THR 285 HB 0.06 -0.02 0.15 -0.04 4.32 4.47 1uk4A1 THR 285 HG23 0.06 0.05 -0.01 -0.04 1.22 1.27 1uk4A1 ILE 286 H 0.04 0.01 -0.05 -0.55 8.25 7.70 1uk4A1 ILE 286 HA 0.03 0.24 0.85 -0.75 4.18 4.55 1uk4A1 ILE 286 HB -0.04 0.02 0.03 -0.04 1.89 1.86 1uk4A1 ILE 286 HG12 -0.06 -0.07 -0.05 -0.04 1.49 1.28 1uk4A1 ILE 286 HG13 -0.17 -0.02 -0.50 -0.04 1.21 0.48 1uk4A1 ILE 286 HG23 0.00 0.00 -0.14 -0.04 0.93 0.75 1uk4A1 ILE 286 HD13 -0.10 0.02 -0.13 -0.04 0.88 0.64 1uk4A1 LEU 287 H -0.03 0.17 0.04 -0.55 8.37 8.00 1uk4A1 LEU 287 HA -0.21 0.12 0.52 -0.75 4.35 4.03 1uk4A1 LEU 287 HB2 0.03 -0.02 0.08 -0.04 1.64 1.69 1uk4A1 LEU 287 HB3 0.04 0.02 -0.06 -0.04 1.64 1.61 1uk4A1 LEU 287 HG 0.05 -0.03 -0.04 -0.04 1.64 1.58 1uk4A1 LEU 287 HD13 0.07 0.01 -0.10 -0.04 0.93 0.87 1uk4A1 LEU 287 HD23 0.10 0.02 -0.17 -0.04 0.89 0.80 1uk4A1 GLU 288 H -1.99 0.23 0.14 -0.55 8.60 6.44 1uk4A1 GLU 288 HA -0.47 0.05 0.48 -0.75 4.29 3.60 1uk4A1 GLU 288 HB2 -3.09 0.07 0.14 -0.04 2.09 -0.84 1uk4A1 GLU 288 HB3 -0.69 -0.12 -0.07 -0.04 1.99 1.07 1uk4A1 GLU 288 HG2 -0.71 0.06 -0.02 -0.04 2.34 1.63 1uk4A1 GLU 288 HG3 -0.45 0.11 0.01 -0.04 2.34 1.97 1uk4A1 ASP 289 H -0.20 0.17 0.11 -0.55 8.40 7.93 1uk4A1 ASP 289 HA -0.06 0.22 0.83 -0.75 4.63 4.86 1uk4A1 ASP 289 HB2 -0.12 0.03 0.15 -0.04 2.71 2.72 1uk4A1 ASP 289 HB3 -0.17 0.12 -0.14 -0.04 2.70 2.47 1uk4A1 GLU 290 H -0.01 0.15 -0.15 -0.55 8.60 8.04 1uk4A1 GLU 290 HA -0.10 0.27 0.93 -0.75 4.29 4.65 1uk4A1 GLU 290 HB2 -0.18 0.03 0.02 -0.04 2.09 1.91 1uk4A1 GLU 290 HB3 -0.24 0.02 0.08 -0.04 1.99 1.81 1uk4A1 GLU 290 HG2 -0.12 0.07 -0.34 -0.04 2.34 1.91 1uk4A1 GLU 290 HG3 -0.13 0.00 -0.09 -0.04 2.34 2.08 1uk4A1 PHE 291 H 0.20 0.17 -0.27 -0.55 8.34 7.90 1uk4A1 PHE 291 HA 0.05 0.16 0.83 -0.75 4.62 4.91 1uk4A1 PHE 291 HB2 0.22 0.00 0.00 -0.04 3.15 3.34 1uk4A1 PHE 291 HB3 0.24 0.04 -0.11 -0.04 3.06 3.19 1uk4A1 PHE 291 HD2 0.10 -0.15 -0.18 -0.04 7.28 7.01 1uk4A1 PHE 291 HE2 -0.06 0.03 -0.07 -0.04 7.38 7.24 1uk4A1 PHE 291 HZ 0.02 0.04 -0.52 -0.04 7.32 6.82 1uk4A1 THR 292 H 0.12 0.11 0.06 -0.55 8.28 8.02 1uk4A1 THR 292 HA 0.15 0.19 0.47 -0.75 4.39 4.45 1uk4A1 THR 292 HB 0.32 0.06 0.16 -0.04 4.32 4.82 1uk4A1 THR 292 HG23 0.08 0.05 0.07 -0.04 1.22 1.37 1uk4A1 PRO 293 HA -0.00 0.13 0.46 -0.51 4.44 4.52 1uk4A1 PRO 293 HB2 -0.43 0.02 0.08 -0.04 2.28 1.91 1uk4A1 PRO 293 HB3 -0.21 0.08 0.07 -0.04 2.02 1.93 1uk4A1 PRO 293 HG2 0.01 0.04 -0.01 -0.04 2.03 2.03 1uk4A1 PRO 293 HG3 0.01 0.09 0.02 -0.04 2.03 2.11 1uk4A1 PRO 293 HD2 0.22 0.08 0.18 -0.04 3.68 4.12 1uk4A1 PRO 293 HD3 0.12 0.15 0.08 -0.04 3.65 3.96 1uk4A1 PHE 294 H 0.32 0.09 -0.22 -0.55 8.34 7.98 1uk4A1 PHE 294 HA 0.05 0.13 0.36 -0.75 4.62 4.41 1uk4A1 PHE 294 HB2 0.07 -0.05 0.05 -0.04 3.15 3.18 1uk4A1 PHE 294 HB3 0.06 0.08 0.01 -0.04 3.06 3.17 1uk4A1 PHE 294 HD2 0.05 -0.03 0.04 -0.04 7.28 7.30 1uk4A1 PHE 294 HE2 0.05 0.02 0.02 -0.04 7.38 7.43 1uk4A1 PHE 294 HZ 0.05 0.03 0.02 -0.04 7.32 7.38 1uk4A1 ASP 295 H 0.25 0.02 -0.20 -0.55 8.40 7.92 1uk4A1 ASP 295 HA 0.12 0.06 0.37 -0.75 4.63 4.42 1uk4A1 ASP 295 HB2 0.30 0.08 0.04 -0.04 2.71 3.08 1uk4A1 ASP 295 HB3 0.16 0.10 0.06 -0.04 2.70 2.97 1uk4A1 VAL 296 H 0.20 0.39 -0.44 -0.55 8.24 7.83 1uk4A1 VAL 296 HA 0.31 0.06 0.32 -0.75 4.13 4.06 1uk4A1 VAL 296 HB 0.06 0.20 0.13 -0.04 2.12 2.47 1uk4A1 VAL 296 HG13 0.02 -0.00 -0.14 -0.04 0.97 0.80 1uk4A1 VAL 296 HG23 0.17 0.05 -0.16 -0.04 0.95 0.97 1uk4A1 VAL 297 H 0.06 0.36 -0.12 -0.55 8.24 7.99 1uk4A1 VAL 297 HA 0.03 0.03 0.40 -0.75 4.13 3.84 1uk4A1 VAL 297 HB 0.03 0.06 0.17 -0.04 2.12 2.34 1uk4A1 VAL 297 HG13 0.03 -0.00 -0.13 -0.04 0.97 0.82 1uk4A1 VAL 297 HG23 -0.07 0.01 0.02 -0.04 0.95 0.86 1uk4A1 ARG 298 H 0.10 0.53 -0.22 -0.55 8.46 8.32 1uk4A1 ARG 298 HA 0.06 0.02 0.36 -0.75 4.34 4.02 1uk4A1 ARG 298 HB2 0.10 0.05 0.10 -0.04 1.90 2.12 1uk4A1 ARG 298 HB3 0.03 0.01 0.17 -0.04 1.80 1.97 1uk4A1 ARG 298 HG2 0.03 -0.03 -0.06 -0.04 1.67 1.57 1uk4A1 ARG 298 HG3 0.08 -0.01 0.01 -0.04 1.67 1.71 1uk4A1 ARG 298 HD2 0.30 0.03 0.01 -0.04 3.22 3.52 1uk4A1 ARG 298 HD3 0.15 -0.06 -0.04 -0.04 3.22 3.24 1uk4A1 GLN 299 H 0.07 0.63 0.09 -0.55 8.47 8.72 1uk4A1 GLN 299 HA -0.01 -0.03 0.30 -0.75 4.36 3.87 1uk4A1 GLN 299 HB2 0.09 0.06 0.06 -0.04 2.15 2.32 1uk4A1 GLN 299 HB3 -0.14 0.00 0.02 -0.04 2.02 1.87 1uk4A1 GLN 299 HG2 -0.09 -0.06 0.03 -0.04 2.40 2.24 1uk4A1 GLN 299 HG3 0.01 0.04 0.11 -0.04 2.39 2.51 1uk4A1 GLN 299 HE21 -0.25 0.42 0.05 -0.04 6.97 7.15 1uk4A1 GLN 299 HE22 -0.20 -0.05 0.00 -0.04 7.69 7.40 1uk4A1 CYS 300 H 0.11 0.41 -0.36 -0.55 8.50 8.11 1uk4A1 CYS 300 HA 0.10 0.12 0.72 -0.75 4.58 4.76 1uk4A1 CYS 300 HB2 0.07 0.10 0.15 -0.04 2.97 3.24 1uk4A1 CYS 300 HB3 0.05 -0.03 -0.01 -0.04 2.97 2.94 1uk4A1 SER 301 H 0.05 0.38 -0.04 -0.55 8.46 8.31 1uk4A1 SER 301 HA 0.03 0.08 0.55 -0.75 4.49 4.39 1uk4A1 SER 301 HB2 0.03 0.18 0.20 -0.04 3.95 4.32 1uk4A1 SER 301 HB3 0.02 -0.07 0.17 -0.04 3.93 4.01 1uk4A1 GLY 302 H 0.03 0.26 -1.22 -0.55 8.43 6.95 1uk4A1 GLY 302 HA2 0.02 0.01 0.19 -0.51 4.01 3.72 1uk4A1 GLY 302 HA3 0.02 -0.02 0.27 -0.51 4.01 3.77 1uk4A1 VAL 303 H 0.03 0.28 -0.12 -0.55 8.24 7.87 1uk4A1 VAL 303 HA 0.03 0.17 0.39 -0.75 4.13 3.96 1uk4A1 VAL 303 HB 0.04 -0.04 0.05 -0.04 2.12 2.13 1uk4A1 VAL 303 HG13 0.00 -0.02 0.04 -0.04 0.97 0.95 1uk4A1 VAL 303 HG23 0.03 0.04 -0.03 -0.04 0.95 0.95