============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 26 rings ring int. center anis. iso. TRP 8 1.040 16.485 19.247 -1.508 -99.200 -91.000 TRP6 8 1.020 17.999 18.674 0.211 -99.200 -91.000 TYR 16 0.840 6.737 12.259 -3.089 -99.200 -91.000 TRP 30 1.040 11.200 22.398 10.564 -99.200 -91.000 TRP6 30 1.020 12.153 22.703 8.425 -99.200 -91.000 PHE 51 1.000 13.700 14.422 1.676 -99.200 -91.000 TRP 66 1.040 16.833 11.319 0.625 -99.200 -91.000 TRP6 66 1.020 17.263 13.637 0.705 -99.200 -91.000 PHE 77 1.000 18.823 22.863 -7.558 -99.200 -91.000 TRP 80 1.040 12.718 28.209 -7.152 -99.200 -91.000 TRP6 80 1.020 12.842 27.963 -4.800 -99.200 -91.000 PHE 81 1.000 19.351 28.540 -7.345 -99.200 -91.000 TYR 84 0.840 24.604 28.406 -11.347 -99.200 -91.000 PHE 85 1.000 19.486 24.224 -14.645 -99.200 -91.000 PHE 93 1.000 23.489 21.489 -14.731 -99.200 -91.000 HIS 98 0.900 26.902 21.417 -6.100 -99.200 -91.000 TYR 125 0.840 27.616 12.286 -2.812 -99.200 -91.000 TYR 131 0.840 26.348 6.609 -1.223 -99.200 -91.000 TYR 133 0.840 19.486 15.978 -3.983 -99.200 -91.000 PHE 134 1.000 26.503 11.805 -7.893 -99.200 -91.000 PHE 144 1.000 16.626 22.216 -18.068 -99.200 -91.000 PHE 145 1.000 21.375 20.737 -19.376 -99.200 -91.000 PHE 162 1.000 35.303 13.647 3.889 -99.200 -91.000 PHE 171 1.000 27.966 12.932 -21.665 -99.200 -91.000 PHE 176 1.000 34.723 15.363 -22.573 -99.200 -91.000 TYR 178 0.840 43.211 11.271 -26.279 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1u4hA1 LYS 2 HA 0.02 0.09 0.29 -0.75 4.32 3.96 1u4hA1 LYS 2 HB2 0.01 0.06 0.09 -0.04 1.87 1.99 1u4hA1 LYS 2 HB3 -0.01 -0.16 0.08 -0.04 1.79 1.66 1u4hA1 LYS 2 HG2 0.04 -0.08 0.06 -0.04 1.46 1.44 1u4hA1 LYS 2 HG3 0.03 0.04 0.11 -0.04 1.46 1.60 1u4hA1 LYS 2 HD2 0.02 0.14 0.10 -0.04 1.69 1.91 1u4hA1 LYS 2 HD3 0.03 -0.12 0.04 -0.04 1.68 1.59 1u4hA1 LYS 2 HE2 0.07 -0.10 -0.01 -0.04 2.99 2.91 1u4hA1 LYS 2 HE3 0.04 0.00 0.03 -0.04 2.99 3.02 1u4hA1 GLY 3 H 0.02 0.61 0.21 -0.55 8.43 8.73 1u4hA1 GLY 3 HA2 0.03 -0.11 0.33 -0.51 4.01 3.76 1u4hA1 GLY 3 HA3 0.03 0.18 0.34 -0.51 4.01 4.05 1u4hA1 THR 4 H 0.06 0.42 -0.04 -0.55 8.28 8.18 1u4hA1 THR 4 HA 0.18 0.04 0.33 -0.75 4.39 4.19 1u4hA1 THR 4 HB 0.17 -0.03 0.14 -0.04 4.32 4.55 1u4hA1 THR 4 HG23 0.12 0.04 0.01 -0.04 1.22 1.35 1u4hA1 ILE 5 H -0.04 0.33 -0.24 -0.55 8.25 7.75 1u4hA1 ILE 5 HA -0.14 0.03 0.47 -0.75 4.18 3.79 1u4hA1 ILE 5 HB -0.38 0.23 0.10 -0.04 1.89 1.80 1u4hA1 ILE 5 HG12 -0.02 0.00 0.02 -0.04 1.49 1.45 1u4hA1 ILE 5 HG13 -0.02 0.04 -0.00 -0.04 1.21 1.19 1u4hA1 ILE 5 HG23 -0.80 -0.02 -0.11 -0.04 0.93 -0.03 1u4hA1 ILE 5 HD13 0.14 -0.01 -0.10 -0.04 0.88 0.87 1u4hA1 VAL 6 H -0.23 0.51 -0.07 -0.55 8.24 7.90 1u4hA1 VAL 6 HA -0.32 -0.00 0.36 -0.75 4.13 3.41 1u4hA1 VAL 6 HB 0.10 0.11 0.05 -0.04 2.12 2.34 1u4hA1 VAL 6 HG13 0.42 -0.03 -0.09 -0.04 0.97 1.23 1u4hA1 VAL 6 HG23 0.01 0.04 -0.06 -0.04 0.95 0.91 1u4hA1 GLY 7 H 0.04 0.53 -0.39 -0.55 8.43 8.07 1u4hA1 GLY 7 HA2 0.21 -0.01 0.39 -0.51 4.01 4.08 1u4hA1 GLY 7 HA3 0.26 0.13 0.28 -0.51 4.01 4.16 1u4hA1 THR 8 H -0.09 0.42 -0.11 -0.55 8.28 7.96 1u4hA1 THR 8 HA -0.73 0.02 0.39 -0.75 4.39 3.31 1u4hA1 THR 8 HB -0.67 -0.06 0.03 -0.04 4.32 3.58 1u4hA1 THR 8 HG23 -0.25 0.09 0.05 -0.04 1.22 1.06 1u4hA1 TRP 9 H -0.05 0.48 -0.36 -0.55 7.97 7.49 1u4hA1 TRP 9 HA -0.06 0.01 0.40 -0.75 4.62 4.21 1u4hA1 TRP 9 HB2 0.10 0.16 0.13 -0.04 3.23 3.58 1u4hA1 TRP 9 HB3 0.13 -0.08 -0.05 -0.04 3.23 3.18 1u4hA1 TRP 9 HD1 -0.04 -0.04 -0.18 -0.04 7.22 6.92 1u4hA1 TRP 9 HE1 0.19 -0.00 -0.11 -0.04 10.20 10.23 1u4hA1 TRP 9 HE3 0.13 -0.01 -0.05 -0.04 7.59 7.62 1u4hA1 TRP 9 HZ2 -0.20 -0.00 -0.10 -0.04 7.44 7.10 1u4hA1 TRP 9 HZ3 0.12 -0.03 -0.08 -0.04 7.13 7.10 1u4hA1 TRP 9 HH2 -0.05 -0.00 -0.08 -0.04 7.19 7.02 1u4hA1 ILE 10 H 0.21 0.58 -0.10 -0.55 8.25 8.39 1u4hA1 ILE 10 HA 0.08 -0.01 0.38 -0.75 4.18 3.88 1u4hA1 ILE 10 HB 0.18 0.13 0.13 -0.04 1.89 2.28 1u4hA1 ILE 10 HG12 0.26 0.35 0.07 -0.04 1.49 2.13 1u4hA1 ILE 10 HG13 0.32 -0.02 -0.04 -0.04 1.21 1.43 1u4hA1 ILE 10 HG23 0.12 -0.01 -0.09 -0.04 0.93 0.91 1u4hA1 ILE 10 HD13 0.15 -0.04 -0.07 -0.04 0.88 0.87 1u4hA1 LYS 11 H 0.07 0.51 -0.20 -0.55 8.42 8.25 1u4hA1 LYS 11 HA 0.06 0.00 0.39 -0.75 4.32 4.02 1u4hA1 LYS 11 HB2 0.18 0.03 0.09 -0.04 1.87 2.12 1u4hA1 LYS 11 HB3 -0.13 0.13 0.14 -0.04 1.79 1.89 1u4hA1 LYS 11 HG2 -0.02 -0.02 -0.29 -0.04 1.46 1.09 1u4hA1 LYS 11 HG3 0.10 -0.06 0.00 -0.04 1.46 1.47 1u4hA1 LYS 11 HD2 0.55 0.00 -0.02 -0.04 1.69 2.18 1u4hA1 LYS 11 HD3 -0.13 0.02 -0.02 -0.04 1.68 1.52 1u4hA1 LYS 11 HE2 0.20 -0.03 -0.04 -0.04 2.99 3.08 1u4hA1 LYS 11 HE3 0.38 0.03 -0.03 -0.04 2.99 3.33 1u4hA1 THR 12 H -0.03 0.63 -0.14 -0.55 8.28 8.19 1u4hA1 THR 12 HA -0.09 0.01 0.36 -0.75 4.39 3.91 1u4hA1 THR 12 HB 0.02 0.09 0.14 -0.04 4.32 4.53 1u4hA1 THR 12 HG23 -0.07 -0.00 -0.12 -0.04 1.22 0.98 1u4hA1 LEU 13 H -0.04 0.68 -0.22 -0.55 8.37 8.24 1u4hA1 LEU 13 HA -0.13 -0.01 0.40 -0.75 4.35 3.85 1u4hA1 LEU 13 HB2 -0.07 0.19 0.13 -0.04 1.64 1.85 1u4hA1 LEU 13 HB3 -0.08 -0.08 -0.04 -0.04 1.64 1.40 1u4hA1 LEU 13 HG -0.21 0.17 0.01 -0.04 1.64 1.58 1u4hA1 LEU 13 HD13 -0.41 -0.03 -0.13 -0.04 0.93 0.31 1u4hA1 LEU 13 HD23 -0.54 -0.03 -0.06 -0.04 0.89 0.22 1u4hA1 ARG 14 H -0.03 0.52 -0.24 -0.55 8.46 8.16 1u4hA1 ARG 14 HA -0.02 -0.01 0.28 -0.75 4.34 3.84 1u4hA1 ARG 14 HB2 0.01 0.20 0.14 -0.04 1.90 2.22 1u4hA1 ARG 14 HB3 0.01 -0.11 -0.04 -0.04 1.80 1.61 1u4hA1 ARG 14 HG2 0.02 -0.13 -0.07 -0.04 1.67 1.45 1u4hA1 ARG 14 HG3 0.02 0.22 0.02 -0.04 1.67 1.88 1u4hA1 ARG 14 HD2 0.06 0.02 -0.06 -0.04 3.22 3.21 1u4hA1 ARG 14 HD3 0.04 -0.07 -0.03 -0.04 3.22 3.12 1u4hA1 ASP 15 H -0.07 0.52 -0.17 -0.55 8.40 8.13 1u4hA1 ASP 15 HA -0.06 0.01 0.42 -0.75 4.63 4.24 1u4hA1 ASP 15 HB2 -0.10 0.10 0.09 -0.04 2.71 2.75 1u4hA1 ASP 15 HB3 -0.07 -0.04 0.03 -0.04 2.70 2.58 1u4hA1 LEU 16 H -0.27 0.32 -0.33 -0.55 8.37 7.54 1u4hA1 LEU 16 HA -0.32 0.14 0.76 -0.75 4.35 4.18 1u4hA1 LEU 16 HB2 -1.06 0.01 0.09 -0.04 1.64 0.65 1u4hA1 LEU 16 HB3 -1.23 -0.06 -0.04 -0.04 1.64 0.27 1u4hA1 LEU 16 HG -0.27 0.11 -0.04 -0.04 1.64 1.40 1u4hA1 LEU 16 HD13 -0.24 -0.02 -0.24 -0.04 0.93 0.40 1u4hA1 LEU 16 HD23 -0.20 -0.01 -0.05 -0.04 0.89 0.59 1u4hA1 TYR 17 H -0.26 0.63 0.09 -0.55 8.29 8.20 1u4hA1 TYR 17 HA -0.06 0.22 1.01 -0.75 4.56 4.98 1u4hA1 TYR 17 HB2 -0.12 0.04 0.02 -0.04 3.06 2.95 1u4hA1 TYR 17 HB3 -0.09 -0.05 0.12 -0.04 2.98 2.92 1u4hA1 TYR 17 HD2 -0.15 0.05 -0.04 -0.04 7.15 6.97 1u4hA1 TYR 17 HE2 -0.18 -0.02 -0.08 -0.04 6.85 6.53 1u4hA1 GLY 18 H -0.03 0.39 0.03 -0.55 8.43 8.27 1u4hA1 GLY 18 HA2 -0.01 0.10 0.43 -0.51 4.01 4.02 1u4hA1 GLY 18 HA3 0.01 0.12 0.72 -0.51 4.01 4.34 1u4hA1 ASN 19 H 0.00 0.19 0.18 -0.55 8.53 8.36 1u4hA1 ASN 19 HA 0.01 0.10 0.43 -0.75 4.76 4.55 1u4hA1 ASN 19 HB2 0.01 -0.00 0.11 -0.04 2.88 2.96 1u4hA1 ASN 19 HB3 0.02 0.03 0.05 -0.04 2.79 2.85 1u4hA1 ASN 19 HD21 0.01 0.06 0.02 -0.04 7.03 7.09 1u4hA1 ASN 19 HD22 0.01 -0.01 0.06 -0.04 7.74 7.76 1u4hA1 ASP 20 H 0.00 0.13 -0.10 -0.55 8.40 7.88 1u4hA1 ASP 20 HA -0.00 0.08 0.44 -0.75 4.63 4.40 1u4hA1 ASP 20 HB2 -0.00 -0.00 0.09 -0.04 2.71 2.76 1u4hA1 ASP 20 HB3 -0.01 0.05 0.08 -0.04 2.70 2.78 1u4hA1 VAL 21 H -0.01 0.21 -0.18 -0.55 8.24 7.71 1u4hA1 VAL 21 HA -0.04 0.05 0.37 -0.75 4.13 3.76 1u4hA1 VAL 21 HB 0.00 0.16 -0.04 -0.04 2.12 2.21 1u4hA1 VAL 21 HG13 -0.13 -0.00 -0.17 -0.04 0.97 0.63 1u4hA1 VAL 21 HG23 -0.04 -0.00 0.00 -0.04 0.95 0.87 1u4hA1 VAL 22 H -0.01 0.36 -0.32 -0.55 8.24 7.72 1u4hA1 VAL 22 HA -0.07 0.05 0.39 -0.75 4.13 3.74 1u4hA1 VAL 22 HB 0.00 0.02 0.07 -0.04 2.12 2.17 1u4hA1 VAL 22 HG13 0.00 0.01 -0.13 -0.04 0.97 0.81 1u4hA1 VAL 22 HG23 -0.02 0.03 -0.22 -0.04 0.95 0.69 1u4hA1 ASP 23 H -0.00 0.70 0.00 -0.55 8.40 8.56 1u4hA1 ASP 23 HA 0.03 0.03 0.42 -0.75 4.63 4.36 1u4hA1 ASP 23 HB2 0.01 0.06 0.15 -0.04 2.71 2.88 1u4hA1 ASP 23 HB3 0.02 -0.07 0.04 -0.04 2.70 2.65 1u4hA1 GLU 24 H -0.02 0.51 -0.26 -0.55 8.60 8.28 1u4hA1 GLU 24 HA -0.01 0.01 0.47 -0.75 4.29 4.00 1u4hA1 GLU 24 HB2 -0.04 0.14 0.12 -0.04 2.09 2.28 1u4hA1 GLU 24 HB3 -0.03 -0.05 0.00 -0.04 1.99 1.88 1u4hA1 GLU 24 HG2 -0.01 0.12 0.10 -0.04 2.34 2.51 1u4hA1 GLU 24 HG3 -0.02 -0.03 0.00 -0.04 2.34 2.25 1u4hA1 SER 25 H -0.07 0.53 -0.15 -0.55 8.46 8.22 1u4hA1 SER 25 HA -0.09 -0.01 0.41 -0.75 4.49 4.05 1u4hA1 SER 25 HB2 -0.13 0.08 0.16 -0.04 3.95 4.01 1u4hA1 SER 25 HB3 -0.16 -0.01 0.08 -0.04 3.93 3.80 1u4hA1 LEU 26 H -0.06 0.59 -0.23 -0.55 8.37 8.13 1u4hA1 LEU 26 HA -0.28 -0.00 0.35 -0.75 4.35 3.66 1u4hA1 LEU 26 HB2 0.03 0.15 0.11 -0.04 1.64 1.89 1u4hA1 LEU 26 HB3 0.15 -0.04 -0.31 -0.04 1.64 1.41 1u4hA1 LEU 26 HG 0.19 -0.07 -0.09 -0.04 1.64 1.63 1u4hA1 LEU 26 HD13 -0.17 0.02 -0.08 -0.04 0.93 0.66 1u4hA1 LEU 26 HD23 0.17 -0.00 -0.06 -0.04 0.89 0.96 1u4hA1 LYS 27 H 0.00 0.47 -0.17 -0.55 8.42 8.17 1u4hA1 LYS 27 HA 0.08 0.20 0.50 -0.75 4.32 4.35 1u4hA1 LYS 27 HB2 0.01 0.10 0.19 -0.04 1.87 2.12 1u4hA1 LYS 27 HB3 0.03 -0.08 0.04 -0.04 1.79 1.74 1u4hA1 LYS 27 HG2 0.05 -0.02 0.09 -0.04 1.46 1.55 1u4hA1 LYS 27 HG3 0.04 0.23 0.14 -0.04 1.46 1.83 1u4hA1 LYS 27 HD2 0.01 -0.01 -0.02 -0.04 1.69 1.63 1u4hA1 LYS 27 HD3 0.02 -0.04 0.01 -0.04 1.68 1.63 1u4hA1 LYS 27 HE2 0.03 -0.04 0.02 -0.04 2.99 2.96 1u4hA1 LYS 27 HE3 0.03 -0.01 -0.04 -0.04 2.99 2.93 1u4hA1 SER 28 H -0.04 0.56 -0.21 -0.55 8.46 8.22 1u4hA1 SER 28 HA -0.01 -0.02 0.32 -0.75 4.49 4.02 1u4hA1 SER 28 HB2 -0.04 -0.09 0.11 -0.04 3.95 3.89 1u4hA1 SER 28 HB3 -0.04 0.07 0.14 -0.04 3.93 4.06 1u4hA1 VAL 29 H -0.08 0.31 -0.71 -0.55 8.24 7.21 1u4hA1 VAL 29 HA -0.01 0.17 0.92 -0.75 4.13 4.45 1u4hA1 VAL 29 HB -0.10 -0.09 0.15 -0.04 2.12 2.03 1u4hA1 VAL 29 HG13 -0.16 0.03 -0.14 -0.04 0.97 0.66 1u4hA1 VAL 29 HG23 -0.70 0.02 -0.05 -0.04 0.95 0.18 1u4hA1 GLY 30 H 0.07 0.72 -0.10 -0.55 8.43 8.57 1u4hA1 GLY 30 HA2 0.11 0.01 0.32 -0.51 4.01 3.95 1u4hA1 GLY 30 HA3 0.17 0.04 0.57 -0.51 4.01 4.28 1u4hA1 TRP 31 H 0.30 0.47 -0.03 -0.55 7.97 8.16 1u4hA1 TRP 31 HA 0.03 0.09 0.65 -0.75 4.62 4.63 1u4hA1 TRP 31 HB2 0.03 0.14 -0.09 -0.04 3.23 3.27 1u4hA1 TRP 31 HB3 0.03 0.02 -0.14 -0.04 3.23 3.11 1u4hA1 TRP 31 HD1 0.03 0.06 -0.44 -0.04 7.22 6.83 1u4hA1 TRP 31 HE1 0.05 -0.04 -0.07 -0.04 10.20 10.10 1u4hA1 TRP 31 HE3 0.05 0.05 -0.11 -0.04 7.59 7.55 1u4hA1 TRP 31 HZ2 0.07 -0.07 -0.10 -0.04 7.44 7.30 1u4hA1 TRP 31 HZ3 0.08 0.02 -0.12 -0.04 7.13 7.07 1u4hA1 TRP 31 HH2 0.10 -0.03 -0.11 -0.04 7.19 7.10 1u4hA1 GLU 32 H 0.12 0.10 0.11 -0.55 8.60 8.39 1u4hA1 GLU 32 HA 0.10 0.18 0.60 -0.75 4.29 4.41 1u4hA1 GLU 32 HB2 0.04 -0.06 0.11 -0.04 2.09 2.13 1u4hA1 GLU 32 HB3 0.05 -0.03 0.00 -0.04 1.99 1.98 1u4hA1 GLU 32 HG2 0.03 0.03 0.02 -0.04 2.34 2.38 1u4hA1 GLU 32 HG3 0.02 -0.00 0.01 -0.04 2.34 2.32 1u4hA1 PRO 33 HA 0.13 0.09 0.34 -0.51 4.44 4.48 1u4hA1 PRO 33 HB2 0.06 -0.01 0.02 -0.04 2.28 2.30 1u4hA1 PRO 33 HB3 0.05 -0.02 0.13 -0.04 2.02 2.14 1u4hA1 PRO 33 HG2 0.05 0.01 0.07 -0.04 2.03 2.11 1u4hA1 PRO 33 HG3 0.06 0.21 0.12 -0.04 2.03 2.38 1u4hA1 PRO 33 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 1u4hA1 PRO 33 HD3 0.08 0.28 0.27 -0.04 3.65 4.24 1u4hA1 ASP 34 H 0.07 0.02 -0.52 -0.55 8.40 7.43 1u4hA1 ASP 34 HA 0.08 0.22 0.72 -0.75 4.63 4.90 1u4hA1 ASP 34 HB2 0.04 0.03 0.09 -0.04 2.71 2.83 1u4hA1 ASP 34 HB3 0.04 -0.03 -0.05 -0.04 2.70 2.63 1u4hA1 ARG 35 H 0.12 0.65 -0.32 -0.55 8.46 8.36 1u4hA1 ARG 35 HA -0.00 -0.07 0.31 -0.75 4.34 3.82 1u4hA1 ARG 35 HB2 0.00 -0.10 0.15 -0.04 1.90 1.91 1u4hA1 ARG 35 HB3 0.11 0.04 -0.01 -0.04 1.80 1.90 1u4hA1 ARG 35 HG2 -0.19 -0.01 -0.57 -0.04 1.67 0.85 1u4hA1 ARG 35 HG3 -0.19 -0.04 -0.01 -0.04 1.67 1.39 1u4hA1 ARG 35 HD2 -0.68 -0.05 -0.01 -0.04 3.22 2.44 1u4hA1 ARG 35 HD3 -1.21 0.01 -0.12 -0.04 3.22 1.86 1u4hA1 VAL 36 H -0.04 0.10 0.14 -0.55 8.24 7.89 1u4hA1 VAL 36 HA 0.01 0.20 0.86 -0.75 4.13 4.45 1u4hA1 VAL 36 HB -0.03 -0.06 0.14 -0.04 2.12 2.13 1u4hA1 VAL 36 HG13 -0.02 -0.01 -0.20 -0.04 0.97 0.70 1u4hA1 VAL 36 HG23 -0.00 0.03 -0.03 -0.04 0.95 0.90 1u4hA1 ILE 37 H 0.03 0.25 0.06 -0.55 8.25 8.04 1u4hA1 ILE 37 HA -0.08 0.07 0.75 -0.75 4.18 4.17 1u4hA1 ILE 37 HB 0.07 0.03 0.05 -0.04 1.89 2.00 1u4hA1 ILE 37 HG12 -0.20 -0.02 -0.17 -0.04 1.49 1.06 1u4hA1 ILE 37 HG13 0.02 0.04 -0.23 -0.04 1.21 0.99 1u4hA1 ILE 37 HG23 0.02 0.04 -0.10 -0.04 0.93 0.84 1u4hA1 ILE 37 HD13 0.28 -0.00 -0.15 -0.04 0.88 0.96 1u4hA1 THR 38 H -0.04 0.10 0.12 -0.55 8.28 7.92 1u4hA1 THR 38 HA -0.00 0.18 0.51 -0.75 4.39 4.32 1u4hA1 THR 38 HB -0.01 0.03 0.08 -0.04 4.32 4.38 1u4hA1 THR 38 HG23 -0.03 0.03 0.00 -0.04 1.22 1.19 1u4hA1 PRO 39 HA 0.06 0.02 0.41 -0.51 4.44 4.42 1u4hA1 PRO 39 HB2 0.03 -0.01 0.13 -0.04 2.28 2.39 1u4hA1 PRO 39 HB3 0.06 0.09 0.09 -0.04 2.02 2.21 1u4hA1 PRO 39 HG2 0.01 0.07 0.10 -0.04 2.03 2.16 1u4hA1 PRO 39 HG3 0.03 0.09 0.10 -0.04 2.03 2.21 1u4hA1 PRO 39 HD2 0.00 0.08 0.19 -0.04 3.68 3.91 1u4hA1 PRO 39 HD3 0.00 0.18 0.24 -0.04 3.65 4.03 1u4hA1 LEU 40 H 0.02 0.11 -0.10 -0.55 8.37 7.85 1u4hA1 LEU 40 HA 0.03 0.24 0.70 -0.75 4.35 4.56 1u4hA1 LEU 40 HB2 0.01 -0.04 0.05 -0.04 1.64 1.61 1u4hA1 LEU 40 HB3 0.02 0.06 0.17 -0.04 1.64 1.84 1u4hA1 LEU 40 HG 0.02 -0.11 -0.02 -0.04 1.64 1.49 1u4hA1 LEU 40 HD13 0.01 0.01 0.00 -0.04 0.93 0.92 1u4hA1 LEU 40 HD23 0.03 0.05 -0.06 -0.04 0.89 0.87 1u4hA1 GLU 41 H 0.01 0.30 -0.53 -0.55 8.60 7.84 1u4hA1 GLU 41 HA -0.00 0.05 0.42 -0.75 4.29 4.00 1u4hA1 GLU 41 HB2 -0.01 0.32 0.13 -0.04 2.09 2.49 1u4hA1 GLU 41 HB3 -0.01 -0.03 -0.09 -0.04 1.99 1.82 1u4hA1 GLU 41 HG2 -0.03 0.03 0.04 -0.04 2.34 2.33 1u4hA1 GLU 41 HG3 -0.03 -0.05 0.04 -0.04 2.34 2.26 1u4hA1 ASP 42 H 0.01 0.14 0.11 -0.55 8.40 8.11 1u4hA1 ASP 42 HA 0.03 0.23 0.82 -0.75 4.63 4.96 1u4hA1 ASP 42 HB2 0.02 0.10 0.06 -0.04 2.71 2.86 1u4hA1 ASP 42 HB3 0.02 -0.06 0.21 -0.04 2.70 2.83 1u4hA1 ILE 43 H 0.06 0.27 -0.13 -0.55 8.25 7.90 1u4hA1 ILE 43 HA 0.12 0.02 0.44 -0.75 4.18 4.00 1u4hA1 ILE 43 HB 0.16 0.05 -0.03 -0.04 1.89 2.03 1u4hA1 ILE 43 HG12 0.08 0.02 -0.14 -0.04 1.49 1.40 1u4hA1 ILE 43 HG13 0.21 0.02 -0.08 -0.04 1.21 1.32 1u4hA1 ILE 43 HG23 0.43 0.03 -0.19 -0.04 0.93 1.16 1u4hA1 ILE 43 HD13 -0.01 -0.00 -0.12 -0.04 0.88 0.71 1u4hA1 ASP 44 H 0.15 0.12 0.18 -0.55 8.40 8.30 1u4hA1 ASP 44 HA 0.09 0.11 0.42 -0.75 4.63 4.49 1u4hA1 ASP 44 HB2 0.09 0.13 0.16 -0.04 2.71 3.06 1u4hA1 ASP 44 HB3 0.14 -0.03 0.17 -0.04 2.70 2.93 1u4hA1 ASP 45 H 0.08 0.21 0.21 -0.55 8.40 8.35 1u4hA1 ASP 45 HA 0.14 0.14 0.37 -0.75 4.63 4.53 1u4hA1 ASP 45 HB2 0.04 -0.03 0.13 -0.04 2.71 2.81 1u4hA1 ASP 45 HB3 0.04 0.03 0.04 -0.04 2.70 2.77 1u4hA1 ASP 46 H 0.06 0.13 -0.09 -0.55 8.40 7.95 1u4hA1 ASP 46 HA 0.04 0.11 0.48 -0.75 4.63 4.51 1u4hA1 ASP 46 HB2 0.05 -0.01 0.06 -0.04 2.71 2.77 1u4hA1 ASP 46 HB3 0.04 0.06 -0.01 -0.04 2.70 2.74 1u4hA1 GLU 47 H 0.10 0.13 -0.37 -0.55 8.60 7.92 1u4hA1 GLU 47 HA 0.05 0.09 0.41 -0.75 4.29 4.09 1u4hA1 GLU 47 HB2 0.16 -0.08 0.10 -0.04 2.09 2.23 1u4hA1 GLU 47 HB3 0.22 0.21 0.07 -0.04 1.99 2.45 1u4hA1 GLU 47 HG2 0.14 0.00 -0.11 -0.04 2.34 2.33 1u4hA1 GLU 47 HG3 0.12 0.04 0.07 -0.04 2.34 2.53 1u4hA1 VAL 48 H 0.14 0.35 -0.28 -0.55 8.24 7.89 1u4hA1 VAL 48 HA 0.07 0.06 0.42 -0.75 4.13 3.93 1u4hA1 VAL 48 HB 0.23 0.16 0.12 -0.04 2.12 2.58 1u4hA1 VAL 48 HG13 0.30 -0.01 -0.14 -0.04 0.97 1.07 1u4hA1 VAL 48 HG23 0.33 0.03 -0.09 -0.04 0.95 1.18 1u4hA1 ARG 49 H 0.09 0.45 -0.13 -0.55 8.46 8.32 1u4hA1 ARG 49 HA 0.15 0.00 0.43 -0.75 4.34 4.16 1u4hA1 ARG 49 HB2 0.06 0.09 0.19 -0.04 1.90 2.19 1u4hA1 ARG 49 HB3 0.08 -0.05 0.05 -0.04 1.80 1.83 1u4hA1 ARG 49 HG2 0.09 -0.04 0.02 -0.04 1.67 1.70 1u4hA1 ARG 49 HG3 0.05 0.23 0.03 -0.04 1.67 1.94 1u4hA1 ARG 49 HD2 0.00 -0.04 -0.01 -0.04 3.22 3.13 1u4hA1 ARG 49 HD3 0.01 -0.03 0.01 -0.04 3.22 3.16 1u4hA1 ARG 50 H 0.03 0.47 -0.35 -0.55 8.46 8.05 1u4hA1 ARG 50 HA 0.01 -0.00 0.47 -0.75 4.34 4.06 1u4hA1 ARG 50 HB2 -0.03 0.16 0.16 -0.04 1.90 2.15 1u4hA1 ARG 50 HB3 -0.04 0.01 -0.01 -0.04 1.80 1.72 1u4hA1 ARG 50 HG2 0.01 -0.05 0.02 -0.04 1.67 1.60 1u4hA1 ARG 50 HG3 0.02 0.09 0.02 -0.04 1.67 1.76 1u4hA1 ARG 50 HD2 0.00 0.06 0.01 -0.04 3.22 3.25 1u4hA1 ARG 50 HD3 0.01 -0.01 -0.01 -0.04 3.22 3.17 1u4hA1 ILE 51 H -0.03 0.37 -0.25 -0.55 8.25 7.79 1u4hA1 ILE 51 HA -0.15 0.13 0.43 -0.75 4.18 3.84 1u4hA1 ILE 51 HB -0.01 0.11 0.15 -0.04 1.89 2.11 1u4hA1 ILE 51 HG12 -0.42 0.05 -0.13 -0.04 1.49 0.95 1u4hA1 ILE 51 HG13 -0.37 0.11 0.03 -0.04 1.21 0.94 1u4hA1 ILE 51 HG23 -0.20 -0.03 -0.21 -0.04 0.93 0.45 1u4hA1 ILE 51 HD13 -0.98 -0.03 -0.08 -0.04 0.88 -0.25 1u4hA1 PHE 52 H 0.24 0.51 -0.16 -0.55 8.34 8.38 1u4hA1 PHE 52 HA -0.31 0.04 0.42 -0.75 4.62 4.02 1u4hA1 PHE 52 HB2 -0.16 0.12 0.13 -0.04 3.15 3.19 1u4hA1 PHE 52 HB3 -0.40 -0.07 -0.02 -0.04 3.06 2.52 1u4hA1 PHE 52 HD2 -0.95 0.04 -0.04 -0.04 7.28 6.30 1u4hA1 PHE 52 HE2 -0.95 -0.01 -0.13 -0.04 7.38 6.25 1u4hA1 PHE 52 HZ -1.09 0.01 -0.09 -0.04 7.32 6.11 1u4hA1 ALA 53 H 0.04 0.49 -0.24 -0.55 8.40 8.14 1u4hA1 ALA 53 HA -0.01 -0.04 0.48 -0.75 4.34 4.03 1u4hA1 ALA 53 HB3 0.01 0.05 0.12 -0.04 1.41 1.55 1u4hA1 LYS 54 H -0.07 0.47 -0.27 -0.55 8.42 8.00 1u4hA1 LYS 54 HA -0.07 0.01 0.45 -0.75 4.32 3.95 1u4hA1 LYS 54 HB2 -0.08 0.11 0.16 -0.04 1.87 2.02 1u4hA1 LYS 54 HB3 -0.12 0.13 0.17 -0.04 1.79 1.93 1u4hA1 LYS 54 HG2 -0.08 0.05 0.01 -0.04 1.46 1.40 1u4hA1 LYS 54 HG3 -0.09 -0.04 -0.11 -0.04 1.46 1.18 1u4hA1 LYS 54 HD2 -0.06 -0.08 0.09 -0.04 1.69 1.61 1u4hA1 LYS 54 HD3 -0.05 0.03 0.03 -0.04 1.68 1.66 1u4hA1 LYS 54 HE2 -0.04 0.05 -0.03 -0.04 2.99 2.93 1u4hA1 LYS 54 HE3 -0.05 -0.03 -0.03 -0.04 2.99 2.83 1u4hA1 VAL 55 H -0.20 0.45 -0.17 -0.55 8.24 7.78 1u4hA1 VAL 55 HA -0.22 0.04 0.39 -0.75 4.13 3.58 1u4hA1 VAL 55 HB -0.45 0.07 0.11 -0.04 2.12 1.81 1u4hA1 VAL 55 HG13 -0.55 -0.02 -0.15 -0.04 0.97 0.21 1u4hA1 VAL 55 HG23 -0.35 0.08 -0.04 -0.04 0.95 0.60 1u4hA1 SER 56 H -0.18 0.48 -0.34 -0.55 8.46 7.87 1u4hA1 SER 56 HA -0.20 -0.01 0.35 -0.75 4.49 3.88 1u4hA1 SER 56 HB2 -0.09 -0.06 0.13 -0.04 3.95 3.88 1u4hA1 SER 56 HB3 -0.07 0.23 0.27 -0.04 3.93 4.32 1u4hA1 GLU 57 H -0.09 0.62 -0.02 -0.55 8.60 8.56 1u4hA1 GLU 57 HA -0.06 -0.02 0.38 -0.75 4.29 3.84 1u4hA1 GLU 57 HB2 -0.05 -0.02 0.14 -0.04 2.09 2.12 1u4hA1 GLU 57 HB3 -0.07 0.12 0.22 -0.04 1.99 2.22 1u4hA1 GLU 57 HG2 -0.05 0.03 -0.27 -0.04 2.34 2.01 1u4hA1 GLU 57 HG3 -0.04 -0.05 0.01 -0.04 2.34 2.22 1u4hA1 LYS 58 H -0.11 0.61 -0.11 -0.55 8.42 8.26 1u4hA1 LYS 58 HA -0.07 0.02 0.42 -0.75 4.32 3.94 1u4hA1 LYS 58 HB2 -0.12 0.06 0.12 -0.04 1.87 1.89 1u4hA1 LYS 58 HB3 -0.08 -0.08 0.05 -0.04 1.79 1.65 1u4hA1 LYS 58 HG2 -0.06 -0.06 0.02 -0.04 1.46 1.32 1u4hA1 LYS 58 HG3 -0.08 0.21 0.08 -0.04 1.46 1.62 1u4hA1 LYS 58 HD2 -0.05 -0.04 -0.04 -0.04 1.69 1.51 1u4hA1 LYS 58 HD3 -0.07 0.05 0.03 -0.04 1.68 1.65 1u4hA1 LYS 58 HE2 -0.05 0.01 -0.01 -0.04 2.99 2.90 1u4hA1 LYS 58 HE3 -0.04 -0.01 -0.01 -0.04 2.99 2.89 1u4hA1 THR 59 H -0.17 0.50 -0.20 -0.55 8.28 7.86 1u4hA1 THR 59 HA -0.10 0.14 0.80 -0.75 4.39 4.47 1u4hA1 THR 59 HB -0.22 -0.06 0.08 -0.04 4.32 4.08 1u4hA1 THR 59 HG23 -0.42 0.00 0.01 -0.04 1.22 0.77 1u4hA1 GLY 60 H -0.10 0.54 -0.10 -0.55 8.43 8.23 1u4hA1 GLY 60 HA2 -0.05 0.01 0.31 -0.51 4.01 3.76 1u4hA1 GLY 60 HA3 -0.05 0.05 0.53 -0.51 4.01 4.03 1u4hA1 LYS 61 H -0.13 0.15 -0.21 -0.55 8.42 7.68 1u4hA1 LYS 61 HA -0.05 0.13 0.80 -0.75 4.32 4.45 1u4hA1 LYS 61 HB2 -0.20 0.01 -0.05 -0.04 1.87 1.59 1u4hA1 LYS 61 HB3 -0.08 -0.05 -0.09 -0.04 1.79 1.54 1u4hA1 LYS 61 HG2 -0.03 -0.04 -0.05 -0.04 1.46 1.31 1u4hA1 LYS 61 HG3 -0.07 0.15 -0.23 -0.04 1.46 1.27 1u4hA1 LYS 61 HD2 -0.16 0.04 -0.08 -0.04 1.69 1.45 1u4hA1 LYS 61 HD3 -0.03 -0.07 -0.11 -0.04 1.68 1.43 1u4hA1 LYS 61 HE2 0.04 0.05 -0.04 -0.04 2.99 3.00 1u4hA1 LYS 61 HE3 0.19 0.03 -0.05 -0.04 2.99 3.12 1u4hA1 ASN 62 H -0.02 0.13 0.14 -0.55 8.53 8.24 1u4hA1 ASN 62 HA -0.01 0.13 0.46 -0.75 4.76 4.59 1u4hA1 ASN 62 HB2 0.01 0.14 0.14 -0.04 2.88 3.13 1u4hA1 ASN 62 HB3 0.02 -0.09 0.15 -0.04 2.79 2.83 1u4hA1 ASN 62 HD21 0.03 0.03 0.04 -0.04 7.03 7.08 1u4hA1 ASN 62 HD22 0.01 0.09 0.05 -0.04 7.74 7.85 1u4hA1 VAL 63 H 0.02 0.21 0.19 -0.55 8.24 8.12 1u4hA1 VAL 63 HA -0.01 0.16 0.34 -0.75 4.13 3.86 1u4hA1 VAL 63 HB 0.04 0.09 0.13 -0.04 2.12 2.34 1u4hA1 VAL 63 HG13 0.13 0.00 -0.03 -0.04 0.97 1.03 1u4hA1 VAL 63 HG23 0.18 0.03 -0.10 -0.04 0.95 1.02 1u4hA1 ASN 64 H 0.10 0.11 -0.19 -0.55 8.53 8.01 1u4hA1 ASN 64 HA 0.29 0.09 0.47 -0.75 4.76 4.86 1u4hA1 ASN 64 HB2 0.09 0.01 0.03 -0.04 2.88 2.96 1u4hA1 ASN 64 HB3 0.11 0.02 0.03 -0.04 2.79 2.92 1u4hA1 ASN 64 HD21 0.06 0.06 0.02 -0.04 7.03 7.13 1u4hA1 ASN 64 HD22 0.06 0.01 0.02 -0.04 7.74 7.79 1u4hA1 GLU 65 H 0.07 0.15 -0.37 -0.55 8.60 7.91 1u4hA1 GLU 65 HA 0.07 0.06 0.40 -0.75 4.29 4.07 1u4hA1 GLU 65 HB2 0.03 -0.09 0.11 -0.04 2.09 2.10 1u4hA1 GLU 65 HB3 0.01 0.20 0.06 -0.04 1.99 2.22 1u4hA1 GLU 65 HG2 0.04 0.03 -0.10 -0.04 2.34 2.27 1u4hA1 GLU 65 HG3 0.04 -0.01 0.04 -0.04 2.34 2.37 1u4hA1 ILE 66 H 0.02 0.36 -0.28 -0.55 8.25 7.80 1u4hA1 ILE 66 HA 0.04 0.07 0.36 -0.75 4.18 3.91 1u4hA1 ILE 66 HB -0.14 0.11 0.11 -0.04 1.89 1.93 1u4hA1 ILE 66 HG12 -0.38 0.01 -0.11 -0.04 1.49 0.97 1u4hA1 ILE 66 HG13 -0.15 0.03 -0.18 -0.04 1.21 0.87 1u4hA1 ILE 66 HG23 -0.39 -0.00 -0.17 -0.04 0.93 0.33 1u4hA1 ILE 66 HD13 -0.34 -0.00 -0.21 -0.04 0.88 0.29 1u4hA1 TRP 67 H 0.20 0.52 -0.11 -0.55 7.97 8.03 1u4hA1 TRP 67 HA 0.09 0.05 0.34 -0.75 4.62 4.34 1u4hA1 TRP 67 HB2 0.01 0.07 0.12 -0.04 3.23 3.38 1u4hA1 TRP 67 HB3 -0.00 -0.15 -0.13 -0.04 3.23 2.91 1u4hA1 TRP 67 HD1 -0.04 0.01 -0.12 -0.04 7.22 7.03 1u4hA1 TRP 67 HE1 -0.27 -0.00 -0.05 -0.04 10.20 9.84 1u4hA1 TRP 67 HE3 -0.59 -0.06 -0.02 -0.04 7.59 6.88 1u4hA1 TRP 67 HZ2 -0.93 0.00 -0.12 -0.04 7.44 6.35 1u4hA1 TRP 67 HZ3 -2.61 0.03 -0.09 -0.04 7.13 4.42 1u4hA1 TRP 67 HH2 -1.45 0.02 -0.09 -0.04 7.19 5.63 1u4hA1 ARG 68 H 0.23 0.48 -0.39 -0.55 8.46 8.23 1u4hA1 ARG 68 HA 0.15 0.17 0.30 -0.75 4.34 4.21 1u4hA1 ARG 68 HB2 0.12 0.03 0.12 -0.04 1.90 2.12 1u4hA1 ARG 68 HB3 0.09 0.15 0.13 -0.04 1.80 2.14 1u4hA1 ARG 68 HG2 0.05 -0.02 -0.02 -0.04 1.67 1.63 1u4hA1 ARG 68 HG3 0.05 0.00 -0.13 -0.04 1.67 1.55 1u4hA1 ARG 68 HD2 0.04 -0.02 0.08 -0.04 3.22 3.28 1u4hA1 ARG 68 HD3 0.06 -0.06 0.07 -0.04 3.22 3.25 1u4hA1 GLU 69 H 0.11 0.54 -0.17 -0.55 8.60 8.52 1u4hA1 GLU 69 HA 0.04 0.02 0.46 -0.75 4.29 4.06 1u4hA1 GLU 69 HB2 0.11 0.09 0.17 -0.04 2.09 2.42 1u4hA1 GLU 69 HB3 0.02 -0.02 -0.03 -0.04 1.99 1.93 1u4hA1 GLU 69 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1u4hA1 GLU 69 HG3 0.06 0.00 0.03 -0.04 2.34 2.39 1u4hA1 VAL 70 H 0.09 0.68 -0.13 -0.55 8.24 8.33 1u4hA1 VAL 70 HA -0.01 0.03 0.35 -0.75 4.13 3.75 1u4hA1 VAL 70 HB 0.05 0.05 0.09 -0.04 2.12 2.27 1u4hA1 VAL 70 HG13 -0.08 -0.02 -0.16 -0.04 0.97 0.67 1u4hA1 VAL 70 HG23 -0.16 0.02 -0.08 -0.04 0.95 0.69 1u4hA1 GLY 71 H 0.24 0.56 -0.27 -0.55 8.43 8.41 1u4hA1 GLY 71 HA2 0.14 -0.00 0.32 -0.51 4.01 3.96 1u4hA1 GLY 71 HA3 0.04 0.10 0.27 -0.51 4.01 3.91 1u4hA1 ARG 72 H 0.05 0.44 -0.19 -0.55 8.46 8.21 1u4hA1 ARG 72 HA 0.02 0.13 0.45 -0.75 4.34 4.18 1u4hA1 ARG 72 HB2 0.01 0.08 0.15 -0.04 1.90 2.10 1u4hA1 ARG 72 HB3 0.01 -0.05 -0.00 -0.04 1.80 1.72 1u4hA1 ARG 72 HG2 0.01 -0.05 0.07 -0.04 1.67 1.65 1u4hA1 ARG 72 HG3 0.02 0.12 0.17 -0.04 1.67 1.93 1u4hA1 ARG 72 HD2 0.02 -0.00 -0.01 -0.04 3.22 3.18 1u4hA1 ARG 72 HD3 0.01 -0.02 -0.03 -0.04 3.22 3.14 1u4hA1 GLN 73 H 0.01 0.51 -0.19 -0.55 8.47 8.26 1u4hA1 GLN 73 HA -0.03 0.08 0.55 -0.75 4.36 4.21 1u4hA1 GLN 73 HB2 -0.06 0.02 0.07 -0.04 2.15 2.13 1u4hA1 GLN 73 HB3 -0.06 0.07 0.09 -0.04 2.02 2.07 1u4hA1 GLN 73 HG2 -0.11 0.05 -0.05 -0.04 2.40 2.26 1u4hA1 GLN 73 HG3 -0.08 -0.10 -0.14 -0.04 2.39 2.02 1u4hA1 GLN 73 HE21 -0.05 0.02 -0.02 -0.04 6.97 6.88 1u4hA1 GLN 73 HE22 -0.07 -0.03 -0.04 -0.04 7.69 7.52 1u4hA1 ASN 74 H 0.03 0.78 -0.11 -0.55 8.53 8.68 1u4hA1 ASN 74 HA -0.17 -0.04 0.35 -0.75 4.76 4.15 1u4hA1 ASN 74 HB2 0.16 0.28 0.09 -0.04 2.88 3.37 1u4hA1 ASN 74 HB3 0.07 0.03 -0.04 -0.04 2.79 2.81 1u4hA1 ASN 74 HD21 -0.44 -0.02 -0.09 -0.04 7.03 6.44 1u4hA1 ASN 74 HD22 0.07 0.03 -0.11 -0.04 7.74 7.69 1u4hA1 ILE 75 H 0.02 0.35 -0.58 -0.55 8.25 7.49 1u4hA1 ILE 75 HA 0.30 0.04 0.36 -0.75 4.18 4.13 1u4hA1 ILE 75 HB 0.03 0.17 -0.01 -0.04 1.89 2.04 1u4hA1 ILE 75 HG12 0.13 0.15 0.05 -0.04 1.49 1.77 1u4hA1 ILE 75 HG13 0.14 -0.00 -0.10 -0.04 1.21 1.21 1u4hA1 ILE 75 HG23 -0.08 -0.00 -0.23 -0.04 0.93 0.57 1u4hA1 ILE 75 HD13 0.39 -0.02 -0.05 -0.04 0.88 1.15 1u4hA1 LYS 76 H -0.07 0.38 -0.18 -0.55 8.42 8.00 1u4hA1 LYS 76 HA -0.18 0.05 0.40 -0.75 4.32 3.83 1u4hA1 LYS 76 HB2 -0.03 0.03 0.14 -0.04 1.87 1.96 1u4hA1 LYS 76 HB3 -0.07 0.09 0.10 -0.04 1.79 1.87 1u4hA1 LYS 76 HG2 0.01 -0.00 0.03 -0.04 1.46 1.45 1u4hA1 LYS 76 HG3 -0.01 -0.00 -0.00 -0.04 1.46 1.40 1u4hA1 LYS 76 HD2 -0.03 0.00 -0.19 -0.04 1.69 1.44 1u4hA1 LYS 76 HD3 -0.03 -0.04 -0.22 -0.04 1.68 1.34 1u4hA1 LYS 76 HE2 0.00 0.00 -0.04 -0.04 2.99 2.91 1u4hA1 LYS 76 HE3 0.02 -0.02 -0.06 -0.04 2.99 2.88 1u4hA1 THR 77 H -0.16 0.33 -0.15 -0.55 8.28 7.74 1u4hA1 THR 77 HA -0.18 0.03 0.37 -0.75 4.39 3.86 1u4hA1 THR 77 HB -0.43 0.13 0.11 -0.04 4.32 4.08 1u4hA1 THR 77 HG23 -0.84 -0.00 -0.03 -0.04 1.22 0.30 1u4hA1 PHE 78 H -0.10 0.59 -0.31 -0.55 8.34 7.96 1u4hA1 PHE 78 HA 0.17 -0.03 0.40 -0.75 4.62 4.41 1u4hA1 PHE 78 HB2 0.06 0.15 0.19 -0.04 3.15 3.51 1u4hA1 PHE 78 HB3 0.37 -0.03 -0.09 -0.04 3.06 3.28 1u4hA1 PHE 78 HD2 0.06 -0.04 -0.07 -0.04 7.28 7.19 1u4hA1 PHE 78 HE2 -0.02 -0.03 -0.09 -0.04 7.38 7.20 1u4hA1 PHE 78 HZ 0.04 -0.03 -0.07 -0.04 7.32 7.22 1u4hA1 SER 79 H -0.32 0.55 -0.18 -0.55 8.46 7.96 1u4hA1 SER 79 HA -0.43 0.02 0.25 -0.75 4.49 3.57 1u4hA1 SER 79 HB2 -0.74 -0.06 0.05 -0.04 3.95 3.16 1u4hA1 SER 79 HB3 -1.91 0.05 0.07 -0.04 3.93 2.10 1u4hA1 GLU 80 H 0.07 0.28 -0.60 -0.55 8.60 7.80 1u4hA1 GLU 80 HA 0.15 0.08 0.63 -0.75 4.29 4.39 1u4hA1 GLU 80 HB2 0.26 0.13 0.11 -0.04 2.09 2.54 1u4hA1 GLU 80 HB3 0.27 -0.08 0.03 -0.04 1.99 2.17 1u4hA1 GLU 80 HG2 0.07 -0.06 -0.04 -0.04 2.34 2.27 1u4hA1 GLU 80 HG3 0.02 0.35 0.03 -0.04 2.34 2.69 1u4hA1 TRP 81 H 0.52 0.29 -0.06 -0.55 7.97 8.18 1u4hA1 TRP 81 HA 0.02 0.11 0.77 -0.75 4.62 4.76 1u4hA1 TRP 81 HB2 0.53 0.04 0.12 -0.04 3.23 3.88 1u4hA1 TRP 81 HB3 -0.08 -0.06 0.02 -0.04 3.23 3.07 1u4hA1 TRP 81 HD1 0.08 -0.09 -0.38 -0.04 7.22 6.79 1u4hA1 TRP 81 HE1 0.05 -0.04 -0.04 -0.04 10.20 10.13 1u4hA1 TRP 81 HE3 0.24 0.00 -0.03 -0.04 7.59 7.76 1u4hA1 TRP 81 HZ2 0.05 -0.02 -0.04 -0.04 7.44 7.38 1u4hA1 TRP 81 HZ3 0.10 0.03 -0.03 -0.04 7.13 7.19 1u4hA1 TRP 81 HH2 0.06 -0.00 -0.16 -0.04 7.19 7.05 1u4hA1 PHE 82 H 0.74 0.84 0.06 -0.55 8.34 9.42 1u4hA1 PHE 82 HA 0.27 0.15 0.90 -0.75 4.62 5.19 1u4hA1 PHE 82 HB2 0.41 0.08 0.15 -0.04 3.15 3.75 1u4hA1 PHE 82 HB3 0.49 -0.10 0.14 -0.04 3.06 3.55 1u4hA1 PHE 82 HD2 0.41 0.01 -0.00 -0.04 7.28 7.66 1u4hA1 PHE 82 HE2 0.36 -0.00 -0.05 -0.04 7.38 7.64 1u4hA1 PHE 82 HZ 0.27 -0.04 -0.08 -0.04 7.32 7.43 1u4hA1 PRO 83 HA 0.34 0.10 0.45 -0.51 4.44 4.82 1u4hA1 PRO 83 HB2 0.14 -0.06 -0.01 -0.04 2.28 2.30 1u4hA1 PRO 83 HB3 0.15 0.01 0.09 -0.04 2.02 2.23 1u4hA1 PRO 83 HG2 0.12 -0.00 -0.03 -0.04 2.03 2.08 1u4hA1 PRO 83 HG3 0.17 0.42 0.02 -0.04 2.03 2.60 1u4hA1 PRO 83 HD2 0.14 0.07 -0.15 -0.04 3.68 3.69 1u4hA1 PRO 83 HD3 0.25 -0.01 -1.21 -0.04 3.65 2.63 1u4hA1 SER 84 H 0.18 0.13 -0.38 -0.55 8.46 7.84 1u4hA1 SER 84 HA 0.08 0.05 0.37 -0.75 4.49 4.23 1u4hA1 SER 84 HB2 -0.09 0.03 0.02 -0.04 3.95 3.86 1u4hA1 SER 84 HB3 0.01 -0.01 0.05 -0.04 3.93 3.93 1u4hA1 TYR 85 H 0.33 0.45 -0.27 -0.55 8.29 8.25 1u4hA1 TYR 85 HA 0.04 0.12 0.58 -0.75 4.56 4.55 1u4hA1 TYR 85 HB2 -0.12 0.12 0.05 -0.04 3.06 3.08 1u4hA1 TYR 85 HB3 -0.21 0.01 -0.02 -0.04 2.98 2.72 1u4hA1 TYR 85 HD2 0.06 0.05 0.03 -0.04 7.15 7.25 1u4hA1 TYR 85 HE2 0.07 -0.02 -0.02 -0.04 6.85 6.84 1u4hA1 PHE 86 H 0.43 0.25 -0.18 -0.55 8.34 8.28 1u4hA1 PHE 86 HA 0.33 0.13 0.66 -0.75 4.62 4.99 1u4hA1 PHE 86 HB2 0.10 0.07 0.06 -0.04 3.15 3.34 1u4hA1 PHE 86 HB3 0.13 -0.04 -0.01 -0.04 3.06 3.11 1u4hA1 PHE 86 HD2 -0.32 0.05 -0.06 -0.04 7.28 6.91 1u4hA1 PHE 86 HE2 -0.24 0.02 -0.26 -0.04 7.38 6.85 1u4hA1 PHE 86 HZ 0.08 -0.04 -0.11 -0.04 7.32 7.21 1u4hA1 ALA 87 H 0.26 0.33 -0.04 -0.55 8.40 8.41 1u4hA1 ALA 87 HA 0.17 -0.10 0.34 -0.75 4.34 4.00 1u4hA1 ALA 87 HB3 0.11 0.03 0.03 -0.04 1.41 1.54 1u4hA1 GLY 88 H 0.12 0.03 0.18 -0.55 8.43 8.22 1u4hA1 GLY 88 HA2 0.10 -0.03 0.37 -0.51 4.01 3.95 1u4hA1 GLY 88 HA3 0.09 -0.05 0.36 -0.51 4.01 3.90 1u4hA1 ARG 89 H 0.28 0.25 0.02 -0.55 8.46 8.46 1u4hA1 ARG 89 HA 0.17 0.12 0.91 -0.75 4.34 4.78 1u4hA1 ARG 89 HB2 0.60 0.05 -0.03 -0.04 1.90 2.47 1u4hA1 ARG 89 HB3 0.31 -0.09 0.02 -0.04 1.80 2.00 1u4hA1 ARG 89 HG2 0.22 0.31 -0.70 -0.04 1.67 1.45 1u4hA1 ARG 89 HG3 0.29 0.29 -0.15 -0.04 1.67 2.06 1u4hA1 ARG 89 HD2 0.16 -0.12 -0.04 -0.04 3.22 3.17 1u4hA1 ARG 89 HD3 0.13 0.02 -0.01 -0.04 3.22 3.32 1u4hA1 ARG 90 H 0.07 0.13 0.18 -0.55 8.46 8.30 1u4hA1 ARG 90 HA 0.11 0.26 0.86 -0.75 4.34 4.81 1u4hA1 ARG 90 HB2 -0.07 -0.12 0.07 -0.04 1.90 1.73 1u4hA1 ARG 90 HB3 -0.07 -0.02 0.12 -0.04 1.80 1.80 1u4hA1 ARG 90 HG2 0.05 0.11 -0.21 -0.04 1.67 1.58 1u4hA1 ARG 90 HG3 0.01 0.03 -0.04 -0.04 1.67 1.63 1u4hA1 ARG 90 HD2 -0.03 0.02 -0.01 -0.04 3.22 3.16 1u4hA1 ARG 90 HD3 -0.08 -0.04 0.02 -0.04 3.22 3.09 1u4hA1 LEU 91 H -0.18 0.22 0.13 -0.55 8.37 8.00 1u4hA1 LEU 91 HA -0.95 0.13 0.32 -0.75 4.35 3.10 1u4hA1 LEU 91 HB2 -0.07 0.09 0.10 -0.04 1.64 1.71 1u4hA1 LEU 91 HB3 0.07 -0.07 0.08 -0.04 1.64 1.69 1u4hA1 LEU 91 HG 0.19 -0.03 -0.31 -0.04 1.64 1.46 1u4hA1 LEU 91 HD13 0.01 0.04 -0.16 -0.04 0.93 0.77 1u4hA1 LEU 91 HD23 0.17 0.02 -0.10 -0.04 0.89 0.93 1u4hA1 VAL 92 H -0.22 0.09 -0.11 -0.55 8.24 7.45 1u4hA1 VAL 92 HA 0.02 0.07 0.28 -0.75 4.13 3.74 1u4hA1 VAL 92 HB -0.35 0.02 -0.05 -0.04 2.12 1.69 1u4hA1 VAL 92 HG13 -0.36 0.01 -0.09 -0.04 0.97 0.50 1u4hA1 VAL 92 HG23 -1.23 -0.00 0.00 -0.04 0.95 -0.32 1u4hA1 ASN 93 H -0.11 -0.00 -0.39 -0.55 8.53 7.49 1u4hA1 ASN 93 HA -0.00 0.06 0.38 -0.75 4.76 4.45 1u4hA1 ASN 93 HB2 -0.03 -0.14 0.12 -0.04 2.88 2.79 1u4hA1 ASN 93 HB3 0.04 0.09 0.07 -0.04 2.79 2.94 1u4hA1 ASN 93 HD21 0.01 0.00 0.02 -0.04 7.03 7.02 1u4hA1 ASN 93 HD22 -0.02 -0.06 0.03 -0.04 7.74 7.65 1u4hA1 PHE 94 H 0.01 0.47 -0.08 -0.55 8.34 8.19 1u4hA1 PHE 94 HA -0.04 0.04 0.36 -0.75 4.62 4.23 1u4hA1 PHE 94 HB2 -0.28 0.01 0.02 -0.04 3.15 2.85 1u4hA1 PHE 94 HB3 -0.33 0.06 0.11 -0.04 3.06 2.86 1u4hA1 PHE 94 HD2 0.00 0.08 -0.10 -0.04 7.28 7.22 1u4hA1 PHE 94 HE2 -0.41 -0.04 -0.15 -0.04 7.38 6.74 1u4hA1 PHE 94 HZ -0.14 -0.05 -0.11 -0.04 7.32 6.98 1u4hA1 LEU 95 H 0.09 0.49 -0.23 -0.55 8.37 8.16 1u4hA1 LEU 95 HA -0.09 0.04 0.17 -0.75 4.35 3.72 1u4hA1 LEU 95 HB2 0.12 0.06 0.03 -0.04 1.64 1.81 1u4hA1 LEU 95 HB3 0.08 -0.03 0.01 -0.04 1.64 1.66 1u4hA1 LEU 95 HG 0.18 0.13 -0.03 -0.04 1.64 1.88 1u4hA1 LEU 95 HD13 0.16 -0.04 -0.13 -0.04 0.93 0.87 1u4hA1 LEU 95 HD23 0.13 -0.01 -0.10 -0.04 0.89 0.87 1u4hA1 ASP 99 HA -0.02 -0.02 0.27 -0.75 4.63 4.11 1u4hA1 ASP 99 HB2 -0.03 0.12 -0.30 -0.04 2.71 2.45 1u4hA1 ASP 99 HB3 -0.02 -0.00 -0.03 -0.04 2.70 2.61 1u4hA1 GLU 100 H -0.01 0.27 0.16 -0.55 8.60 8.47 1u4hA1 GLU 100 HA 0.01 0.05 0.46 -0.75 4.29 4.06 1u4hA1 GLU 100 HB2 -0.00 0.03 0.15 -0.04 2.09 2.22 1u4hA1 GLU 100 HB3 -0.00 0.05 0.17 -0.04 1.99 2.16 1u4hA1 GLU 100 HG2 0.01 0.02 0.02 -0.04 2.34 2.35 1u4hA1 GLU 100 HG3 0.02 -0.01 -0.15 -0.04 2.34 2.16 1u4hA1 VAL 101 H -0.02 0.25 -0.03 -0.55 8.24 7.89 1u4hA1 VAL 101 HA -0.03 0.03 0.40 -0.75 4.13 3.78 1u4hA1 VAL 101 HB -0.18 0.07 0.06 -0.04 2.12 2.03 1u4hA1 VAL 101 HG13 -0.63 0.00 -0.16 -0.04 0.97 0.14 1u4hA1 VAL 101 HG23 -0.08 0.02 0.06 -0.04 0.95 0.90 1u4hA1 HIS 102 H 0.16 0.20 -0.30 -0.55 8.41 7.92 1u4hA1 HIS 102 HA -0.07 0.02 0.36 -0.75 4.63 4.18 1u4hA1 HIS 102 HB2 -0.04 0.13 0.07 -0.04 3.26 3.39 1u4hA1 HIS 102 HB3 -0.01 0.02 0.02 -0.04 3.20 3.18 1u4hA1 HIS 102 HD2 0.05 -0.02 0.00 -0.04 6.97 6.95 1u4hA1 HIS 102 HE1 -0.16 0.03 -0.10 -0.04 7.75 7.48 1u4hA1 LEU 103 H 0.04 0.36 -0.33 -0.55 8.37 7.90 1u4hA1 LEU 103 HA 0.03 0.08 0.46 -0.75 4.35 4.16 1u4hA1 LEU 103 HB2 0.01 0.12 0.21 -0.04 1.64 1.94 1u4hA1 LEU 103 HB3 0.01 -0.06 0.01 -0.04 1.64 1.56 1u4hA1 LEU 103 HG 0.02 0.19 0.04 -0.04 1.64 1.85 1u4hA1 LEU 103 HD13 -0.01 -0.04 -0.03 -0.04 0.93 0.81 1u4hA1 LEU 103 HD23 0.00 -0.01 -0.04 -0.04 0.89 0.80 1u4hA1 GLN 104 H 0.01 0.57 0.03 -0.55 8.47 8.52 1u4hA1 GLN 104 HA 0.02 0.01 0.45 -0.75 4.36 4.08 1u4hA1 GLN 104 HB2 0.03 0.08 0.17 -0.04 2.15 2.39 1u4hA1 GLN 104 HB3 0.04 -0.05 0.03 -0.04 2.02 2.00 1u4hA1 GLN 104 HG2 0.02 0.22 0.09 -0.04 2.40 2.68 1u4hA1 GLN 104 HG3 0.04 -0.05 -0.00 -0.04 2.39 2.33 1u4hA1 GLN 104 HE21 0.01 -0.03 -0.00 -0.04 6.97 6.91 1u4hA1 GLN 104 HE22 0.01 0.02 0.01 -0.04 7.69 7.69 1u4hA1 LEU 105 H -0.04 0.62 -0.14 -0.55 8.37 8.27 1u4hA1 LEU 105 HA 0.03 0.05 0.52 -0.75 4.35 4.20 1u4hA1 LEU 105 HB2 -0.14 0.08 0.04 -0.04 1.64 1.58 1u4hA1 LEU 105 HB3 -0.04 -0.07 0.12 -0.04 1.64 1.61 1u4hA1 LEU 105 HG -0.07 0.11 0.04 -0.04 1.64 1.67 1u4hA1 LEU 105 HD13 -0.31 -0.03 -0.06 -0.04 0.93 0.49 1u4hA1 LEU 105 HD23 0.15 -0.01 -0.04 -0.04 0.89 0.94 1u4hA1 THR 106 H 0.01 0.27 -0.58 -0.55 8.28 7.42 1u4hA1 THR 106 HA 0.02 0.14 0.91 -0.75 4.39 4.70 1u4hA1 THR 106 HB 0.03 -0.10 0.14 -0.04 4.32 4.35 1u4hA1 THR 106 HG23 0.02 -0.04 -0.10 -0.04 1.22 1.07 1u4hA1 LYS 107 H 0.02 0.19 -0.07 -0.55 8.42 8.00 1u4hA1 LYS 107 HA 0.02 0.05 0.22 -0.75 4.32 3.85 1u4hA1 LYS 107 HB2 0.01 -0.10 0.13 -0.04 1.87 1.87 1u4hA1 LYS 107 HB3 0.01 0.11 0.15 -0.04 1.79 2.02 1u4hA1 LYS 107 HG2 0.02 0.45 0.22 -0.04 1.46 2.10 1u4hA1 LYS 107 HG3 0.02 -0.07 0.08 -0.04 1.46 1.45 1u4hA1 LYS 107 HD2 0.01 -0.08 0.06 -0.04 1.69 1.64 1u4hA1 LYS 107 HD3 0.02 -0.05 0.09 -0.04 1.68 1.70 1u4hA1 LYS 107 HE2 0.03 0.13 0.09 -0.04 2.99 3.19 1u4hA1 LYS 107 HE3 0.02 -0.05 0.03 -0.04 2.99 2.95 1u4hA1 ILE 109 HA 0.02 -0.16 0.35 -0.75 4.18 3.62 1u4hA1 ILE 109 HB 0.02 0.11 0.18 -0.04 1.89 2.16 1u4hA1 ILE 109 HG12 0.02 -0.05 0.09 -0.04 1.49 1.51 1u4hA1 ILE 109 HG13 0.02 -0.00 0.11 -0.04 1.21 1.29 1u4hA1 ILE 109 HG23 0.02 -0.01 -0.17 -0.04 0.93 0.73 1u4hA1 ILE 109 HD13 0.02 -0.01 0.07 -0.04 0.88 0.92 1u4hA1 LYS 110 H 0.01 0.03 0.16 -0.55 8.42 8.08 1u4hA1 LYS 110 HA 0.01 0.07 0.55 -0.75 4.32 4.19 1u4hA1 LYS 110 HB2 0.01 -0.03 0.21 -0.04 1.87 2.02 1u4hA1 LYS 110 HB3 0.01 -0.01 0.02 -0.04 1.79 1.77 1u4hA1 LYS 110 HG2 0.01 0.06 0.09 -0.04 1.46 1.58 1u4hA1 LYS 110 HG3 0.01 -0.04 0.06 -0.04 1.46 1.45 1u4hA1 LYS 110 HD2 0.01 -0.02 0.00 -0.04 1.69 1.64 1u4hA1 LYS 110 HD3 0.01 -0.01 0.10 -0.04 1.68 1.74 1u4hA1 LYS 110 HE2 0.01 0.03 0.04 -0.04 2.99 3.02 1u4hA1 LYS 110 HE3 0.01 -0.03 0.03 -0.04 2.99 2.96 1u4hA1 GLY 111 H 0.01 0.14 0.22 -0.55 8.43 8.26 1u4hA1 GLY 111 HA2 0.02 -0.01 0.34 -0.51 4.01 3.84 1u4hA1 GLY 111 HA3 0.02 0.02 0.48 -0.51 4.01 4.02 1u4hA1 ALA 112 H 0.02 0.37 -0.25 -0.55 8.40 7.99 1u4hA1 ALA 112 HA 0.03 -0.06 0.27 -0.75 4.34 3.82 1u4hA1 ALA 112 HB3 0.02 0.04 0.07 -0.04 1.41 1.50 1u4hA1 THR 113 H 0.04 0.07 0.06 -0.55 8.28 7.90 1u4hA1 THR 113 HA 0.05 0.23 0.90 -0.75 4.39 4.81 1u4hA1 THR 113 HB 0.05 -0.09 0.18 -0.04 4.32 4.42 1u4hA1 THR 113 HG23 0.03 0.06 -0.07 -0.04 1.22 1.19 1u4hA1 PRO 114 HA 0.09 0.05 0.48 -0.51 4.44 4.54 1u4hA1 PRO 114 HB2 0.11 0.09 -0.06 -0.04 2.28 2.38 1u4hA1 PRO 114 HB3 0.08 0.04 0.04 -0.04 2.02 2.14 1u4hA1 PRO 114 HG2 0.03 -0.01 -0.15 -0.04 2.03 1.86 1u4hA1 PRO 114 HG3 0.04 0.07 -0.11 -0.04 2.03 1.98 1u4hA1 PRO 114 HD2 0.03 0.19 -0.20 -0.04 3.68 3.66 1u4hA1 PRO 114 HD3 0.04 0.06 -0.20 -0.04 3.65 3.50 1u4hA1 PRO 115 HA -0.10 0.11 0.70 -0.51 4.44 4.65 1u4hA1 PRO 115 HB2 -0.00 0.07 -0.02 -0.04 2.28 2.28 1u4hA1 PRO 115 HB3 0.11 -0.11 0.09 -0.04 2.02 2.07 1u4hA1 PRO 115 HG2 -0.11 0.04 0.01 -0.04 2.03 1.93 1u4hA1 PRO 115 HG3 0.17 -0.01 0.02 -0.04 2.03 2.17 1u4hA1 PRO 115 HD2 0.20 0.09 0.21 -0.04 3.68 4.14 1u4hA1 PRO 115 HD3 0.16 0.09 0.18 -0.04 3.65 4.04 1u4hA1 ARG 116 H -0.21 0.73 0.47 -0.55 8.46 8.89 1u4hA1 ARG 116 HA -0.09 0.12 0.82 -0.75 4.34 4.43 1u4hA1 ARG 116 HB2 -0.19 -0.02 0.24 -0.04 1.90 1.89 1u4hA1 ARG 116 HB3 -0.12 -0.07 0.12 -0.04 1.80 1.69 1u4hA1 ARG 116 HG2 -0.14 0.05 0.02 -0.04 1.67 1.56 1u4hA1 ARG 116 HG3 -0.15 -0.05 0.02 -0.04 1.67 1.46 1u4hA1 ARG 116 HD2 -0.05 0.14 -0.26 -0.04 3.22 3.01 1u4hA1 ARG 116 HD3 -0.06 0.00 -0.08 -0.04 3.22 3.05 1u4hA1 LEU 117 H -0.07 0.10 0.14 -0.55 8.37 7.99 1u4hA1 LEU 117 HA -0.04 0.36 0.86 -0.75 4.35 4.77 1u4hA1 LEU 117 HB2 -0.07 0.08 0.17 -0.04 1.64 1.77 1u4hA1 LEU 117 HB3 0.05 0.02 0.13 -0.04 1.64 1.80 1u4hA1 LEU 117 HG -0.16 -0.06 -0.75 -0.04 1.64 0.63 1u4hA1 LEU 117 HD13 -0.58 -0.01 -0.10 -0.04 0.93 0.20 1u4hA1 LEU 117 HD23 0.17 -0.00 -0.08 -0.04 0.89 0.93 1u4hA1 ILE 118 H -0.05 0.02 0.03 -0.55 8.25 7.70 1u4hA1 ILE 118 HA -0.02 -0.03 0.45 -0.75 4.18 3.83 1u4hA1 ILE 118 HB -0.04 0.02 0.13 -0.04 1.89 1.96 1u4hA1 ILE 118 HG12 -0.04 0.01 0.06 -0.04 1.49 1.47 1u4hA1 ILE 118 HG13 -0.05 -0.12 0.12 -0.04 1.21 1.11 1u4hA1 ILE 118 HG23 -0.02 -0.01 -0.12 -0.04 0.93 0.74 1u4hA1 ILE 118 HD13 -0.06 -0.00 0.01 -0.04 0.88 0.79 1u4hA1 ALA 119 H 0.01 0.11 0.29 -0.55 8.40 8.25 1u4hA1 ALA 119 HA 0.04 0.41 1.15 -0.75 4.34 5.18 1u4hA1 ALA 119 HB3 0.06 -0.01 0.03 -0.04 1.41 1.45 1u4hA1 LYS 120 H 0.02 0.56 0.29 -0.55 8.42 8.74 1u4hA1 LYS 120 HA -0.06 0.15 0.74 -0.75 4.32 4.40 1u4hA1 LYS 120 HB2 -0.06 0.02 0.09 -0.04 1.87 1.88 1u4hA1 LYS 120 HB3 -0.03 0.03 -0.22 -0.04 1.79 1.54 1u4hA1 LYS 120 HG2 -0.01 0.03 -0.00 -0.04 1.46 1.43 1u4hA1 LYS 120 HG3 -0.03 -0.00 -0.24 -0.04 1.46 1.15 1u4hA1 LYS 120 HD2 -0.03 0.02 -0.05 -0.04 1.69 1.58 1u4hA1 LYS 120 HD3 -0.02 -0.01 -0.08 -0.04 1.68 1.53 1u4hA1 LYS 120 HE2 -0.02 0.00 -0.07 -0.04 2.99 2.87 1u4hA1 LYS 120 HE3 -0.01 -0.04 -0.05 -0.04 2.99 2.85 1u4hA1 PRO 121 HA -0.18 0.14 0.69 -0.51 4.44 4.58 1u4hA1 PRO 121 HB2 -0.54 -0.02 0.05 -0.04 2.28 1.72 1u4hA1 PRO 121 HB3 -1.61 0.05 0.11 -0.04 2.02 0.53 1u4hA1 PRO 121 HG2 -0.73 0.03 0.08 -0.04 2.03 1.38 1u4hA1 PRO 121 HG3 -1.06 0.06 0.05 -0.04 2.03 1.05 1u4hA1 PRO 121 HD2 -0.23 0.09 0.23 -0.04 3.68 3.73 1u4hA1 PRO 121 HD3 -0.18 0.19 0.24 -0.04 3.65 3.85 1u4hA1 VAL 122 H -0.00 0.52 0.40 -0.55 8.24 8.61 1u4hA1 VAL 122 HA -0.04 0.20 0.83 -0.75 4.13 4.37 1u4hA1 VAL 122 HB 0.01 -0.04 0.09 -0.04 2.12 2.13 1u4hA1 VAL 122 HG13 -0.00 0.04 -0.18 -0.04 0.97 0.78 1u4hA1 VAL 122 HG23 0.04 -0.01 -0.34 -0.04 0.95 0.60 1u4hA1 ALA 123 H 0.00 0.35 0.29 -0.55 8.40 8.50 1u4hA1 ALA 123 HA -0.04 0.10 0.43 -0.75 4.34 4.08 1u4hA1 ALA 123 HB3 0.04 0.05 -0.02 -0.04 1.41 1.45 1u4hA1 LYS 124 H -0.02 0.20 0.14 -0.55 8.42 8.19 1u4hA1 LYS 124 HA 0.09 0.08 0.38 -0.75 4.32 4.12 1u4hA1 LYS 124 HB2 0.01 0.01 0.10 -0.04 1.87 1.95 1u4hA1 LYS 124 HB3 0.00 0.14 0.20 -0.04 1.79 2.09 1u4hA1 LYS 124 HG2 -0.13 0.00 0.00 -0.04 1.46 1.29 1u4hA1 LYS 124 HG3 -0.08 -0.05 0.11 -0.04 1.46 1.39 1u4hA1 LYS 124 HD2 -0.00 0.01 0.06 -0.04 1.69 1.72 1u4hA1 LYS 124 HD3 -0.01 0.06 0.09 -0.04 1.68 1.78 1u4hA1 LYS 124 HE2 0.01 0.00 0.03 -0.04 2.99 3.00 1u4hA1 LYS 124 HE3 0.04 0.02 0.04 -0.04 2.99 3.04 1u4hA1 ASP 125 H 0.10 0.02 -0.42 -0.55 8.40 7.55 1u4hA1 ASP 125 HA 0.07 0.17 0.99 -0.75 4.63 5.10 1u4hA1 ASP 125 HB2 0.11 0.24 0.02 -0.04 2.71 3.04 1u4hA1 ASP 125 HB3 0.05 -0.05 -0.29 -0.04 2.70 2.37 1u4hA1 ALA 126 H 0.27 0.43 -0.03 -0.55 8.40 8.51 1u4hA1 ALA 126 HA 0.33 0.34 0.92 -0.75 4.34 5.17 1u4hA1 ALA 126 HB3 0.09 -0.01 -0.17 -0.04 1.41 1.29 1u4hA1 ILE 127 H 0.21 0.62 0.39 -0.55 8.25 8.91 1u4hA1 ILE 127 HA 0.13 0.11 1.08 -0.75 4.18 4.75 1u4hA1 ILE 127 HB 0.16 0.08 -0.00 -0.04 1.89 2.08 1u4hA1 ILE 127 HG12 0.35 0.01 0.07 -0.04 1.49 1.88 1u4hA1 ILE 127 HG13 0.14 -0.08 -0.15 -0.04 1.21 1.08 1u4hA1 ILE 127 HG23 0.48 -0.01 -0.21 -0.04 0.93 1.14 1u4hA1 ILE 127 HD13 0.22 0.03 -0.07 -0.04 0.88 1.01 1u4hA1 GLU 128 H 0.05 0.76 0.30 -0.55 8.60 9.16 1u4hA1 GLU 128 HA 0.05 0.31 1.01 -0.75 4.29 4.90 1u4hA1 GLU 128 HB2 0.02 0.04 0.11 -0.04 2.09 2.21 1u4hA1 GLU 128 HB3 0.02 0.05 0.10 -0.04 1.99 2.13 1u4hA1 GLU 128 HG2 0.03 0.06 0.01 -0.04 2.34 2.40 1u4hA1 GLU 128 HG3 0.02 -0.07 -0.12 -0.04 2.34 2.13 1u4hA1 GLU 130 HA 0.02 -0.06 0.52 -0.75 4.29 4.01 1u4hA1 GLU 130 HB2 -0.01 -0.11 0.01 -0.04 2.09 1.95 1u4hA1 GLU 130 HB3 -0.03 0.02 0.04 -0.04 1.99 1.98 1u4hA1 GLU 130 HG2 -0.09 0.01 -0.56 -0.04 2.34 1.67 1u4hA1 GLU 130 HG3 -0.04 -0.04 -0.26 -0.04 2.34 1.96 1u4hA1 TYR 131 H -0.14 0.67 0.39 -0.55 8.29 8.65 1u4hA1 TYR 131 HA -0.39 0.28 0.80 -0.75 4.56 4.50 1u4hA1 TYR 131 HB2 -2.19 0.01 0.12 -0.04 3.06 0.96 1u4hA1 TYR 131 HB3 -0.72 -0.05 0.28 -0.04 2.98 2.45 1u4hA1 TYR 131 HD2 -0.18 0.02 -0.09 -0.04 7.15 6.85 1u4hA1 TYR 131 HE2 -0.15 -0.04 -0.10 -0.04 6.85 6.52 1u4hA1 VAL 132 H -0.48 0.66 0.38 -0.55 8.24 8.25 1u4hA1 VAL 132 HA -0.32 0.30 1.04 -0.75 4.13 4.40 1u4hA1 VAL 132 HB -0.25 -0.05 0.18 -0.04 2.12 1.96 1u4hA1 VAL 132 HG13 -0.27 -0.01 -0.09 -0.04 0.97 0.55 1u4hA1 VAL 132 HG23 -0.15 0.02 -0.28 -0.04 0.95 0.49 1u4hA1 SER 133 H -0.26 0.75 0.32 -0.55 8.46 8.72 1u4hA1 SER 133 HA 0.02 0.17 0.58 -0.75 4.49 4.50 1u4hA1 SER 133 HB2 -0.34 0.19 0.07 -0.04 3.95 3.83 1u4hA1 SER 133 HB3 -0.64 -0.06 -0.11 -0.04 3.93 3.08 1u4hA1 LYS 134 H 0.01 0.29 0.21 -0.55 8.42 8.37 1u4hA1 LYS 134 HA -0.16 0.10 0.76 -0.75 4.32 4.27 1u4hA1 LYS 134 HB2 -0.20 0.02 0.18 -0.04 1.87 1.83 1u4hA1 LYS 134 HB3 -0.38 0.07 0.15 -0.04 1.79 1.58 1u4hA1 LYS 134 HG2 -0.04 0.02 0.14 -0.04 1.46 1.55 1u4hA1 LYS 134 HG3 -0.06 -0.01 -0.17 -0.04 1.46 1.18 1u4hA1 LYS 134 HD2 -0.09 -0.04 0.01 -0.04 1.69 1.52 1u4hA1 LYS 134 HD3 -0.12 0.03 0.04 -0.04 1.68 1.59 1u4hA1 LYS 134 HE2 -0.02 -0.01 0.02 -0.04 2.99 2.95 1u4hA1 LYS 134 HE3 0.00 0.09 0.06 -0.04 2.99 3.10 1u4hA1 ARG 135 H -0.05 0.05 -0.17 -0.55 8.46 7.75 1u4hA1 ARG 135 HA -0.09 0.18 0.56 -0.75 4.34 4.24 1u4hA1 ARG 135 HB2 0.00 -0.00 0.00 -0.04 1.90 1.86 1u4hA1 ARG 135 HB3 -0.09 0.01 0.06 -0.04 1.80 1.73 1u4hA1 ARG 135 HG2 -0.02 -0.00 -0.01 -0.04 1.67 1.60 1u4hA1 ARG 135 HG3 0.01 0.01 0.04 -0.04 1.67 1.68 1u4hA1 ARG 135 HD2 0.08 0.02 -0.00 -0.04 3.22 3.28 1u4hA1 ARG 135 HD3 0.03 -0.05 0.01 -0.04 3.22 3.18 1u4hA1 LYS 136 H -0.11 0.14 -0.39 -0.55 8.42 7.51 1u4hA1 LYS 136 HA -0.51 0.05 0.11 -0.75 4.32 3.21 1u4hA1 LYS 136 HB2 -0.25 0.17 0.01 -0.04 1.87 1.76 1u4hA1 LYS 136 HB3 -0.43 -0.04 0.02 -0.04 1.79 1.29 1u4hA1 LYS 136 HG2 -0.16 -0.04 -0.10 -0.04 1.46 1.12 1u4hA1 LYS 136 HG3 -0.14 0.15 -0.36 -0.04 1.46 1.08 1u4hA1 LYS 136 HD2 -0.06 0.00 -0.07 -0.04 1.69 1.53 1u4hA1 LYS 136 HD3 -0.09 0.01 -0.07 -0.04 1.68 1.49 1u4hA1 LYS 136 HE2 -0.09 -0.00 -0.04 -0.04 2.99 2.82 1u4hA1 LYS 136 HE3 0.03 -0.03 -0.06 -0.04 2.99 2.89 1u4hA1 TYR 138 HA -0.26 0.02 0.24 -0.75 4.56 3.80 1u4hA1 TYR 138 HB2 -0.05 -0.05 0.04 -0.04 3.06 2.96 1u4hA1 TYR 138 HB3 -0.01 0.03 -0.11 -0.04 2.98 2.85 1u4hA1 TYR 138 HD2 -0.04 -0.00 -0.10 -0.04 7.15 6.96 1u4hA1 TYR 138 HE2 0.08 0.03 -0.24 -0.04 6.85 6.68 1u4hA1 ASP 139 H 0.04 0.24 0.17 -0.55 8.40 8.31 1u4hA1 ASP 139 HA 0.09 0.08 0.43 -0.75 4.63 4.47 1u4hA1 ASP 139 HB2 0.12 -0.01 0.14 -0.04 2.71 2.92 1u4hA1 ASP 139 HB3 0.17 0.05 0.02 -0.04 2.70 2.89 1u4hA1 TYR 140 H 0.02 0.17 -0.23 -0.55 8.29 7.70 1u4hA1 TYR 140 HA 0.13 0.23 0.29 -0.75 4.56 4.45 1u4hA1 TYR 140 HB2 -0.17 -0.01 -0.02 -0.04 3.06 2.82 1u4hA1 TYR 140 HB3 -0.22 -0.02 -0.05 -0.04 2.98 2.66 1u4hA1 TYR 140 HD2 0.13 0.04 -0.08 -0.04 7.15 7.19 1u4hA1 TYR 140 HE2 0.35 0.04 -0.19 -0.04 6.85 7.02 1u4hA1 PHE 141 H 0.02 0.10 -0.34 -0.55 8.34 7.57 1u4hA1 PHE 141 HA -0.24 0.07 0.29 -0.75 4.62 3.99 1u4hA1 PHE 141 HB2 -0.60 -0.02 0.03 -0.04 3.15 2.52 1u4hA1 PHE 141 HB3 -0.36 0.13 0.09 -0.04 3.06 2.89 1u4hA1 PHE 141 HD2 -0.08 0.00 -0.07 -0.04 7.28 7.09 1u4hA1 PHE 141 HE2 0.02 0.03 -0.11 -0.04 7.38 7.28 1u4hA1 PHE 141 HZ 0.04 0.07 -0.08 -0.04 7.32 7.31 1u4hA1 LEU 142 H 0.03 0.60 -0.15 -0.55 8.37 8.30 1u4hA1 LEU 142 HA -0.33 0.03 0.37 -0.75 4.35 3.67 1u4hA1 LEU 142 HB2 0.01 0.03 0.10 -0.04 1.64 1.74 1u4hA1 LEU 142 HB3 -0.04 -0.04 -0.01 -0.04 1.64 1.51 1u4hA1 LEU 142 HG 0.15 0.16 -0.02 -0.04 1.64 1.90 1u4hA1 LEU 142 HD13 0.04 -0.03 -0.11 -0.04 0.93 0.79 1u4hA1 LEU 142 HD23 -0.01 -0.01 -0.10 -0.04 0.89 0.74 1u4hA1 GLY 143 H -0.04 0.59 -0.21 -0.55 8.43 8.23 1u4hA1 GLY 143 HA2 -0.02 -0.01 0.45 -0.51 4.01 3.92 1u4hA1 GLY 143 HA3 0.01 0.16 0.40 -0.51 4.01 4.08 1u4hA1 LEU 144 H -0.20 0.59 -0.18 -0.55 8.37 8.04 1u4hA1 LEU 144 HA -0.02 0.26 0.29 -0.75 4.35 4.12 1u4hA1 LEU 144 HB2 -0.20 0.12 0.07 -0.04 1.64 1.58 1u4hA1 LEU 144 HB3 0.01 -0.02 -0.07 -0.04 1.64 1.52 1u4hA1 LEU 144 HG -0.63 0.02 0.01 -0.04 1.64 1.00 1u4hA1 LEU 144 HD13 -0.46 -0.03 -0.15 -0.04 0.93 0.26 1u4hA1 LEU 144 HD23 0.11 0.06 -0.03 -0.04 0.89 0.99 1u4hA1 ILE 145 H -0.23 0.39 -0.31 -0.55 8.25 7.54 1u4hA1 ILE 145 HA -0.04 0.06 0.37 -0.75 4.18 3.82 1u4hA1 ILE 145 HB -0.24 0.12 0.11 -0.04 1.89 1.84 1u4hA1 ILE 145 HG12 -0.25 -0.00 -0.05 -0.04 1.49 1.15 1u4hA1 ILE 145 HG13 -0.59 0.17 0.02 -0.04 1.21 0.76 1u4hA1 ILE 145 HG23 -0.11 -0.02 -0.19 -0.04 0.93 0.57 1u4hA1 ILE 145 HD13 -0.71 -0.03 -0.11 -0.04 0.88 -0.00 1u4hA1 GLU 146 H -0.07 0.51 -0.13 -0.55 8.60 8.35 1u4hA1 GLU 146 HA -0.01 -0.00 0.38 -0.75 4.29 3.90 1u4hA1 GLU 146 HB2 -0.01 0.10 0.15 -0.04 2.09 2.29 1u4hA1 GLU 146 HB3 -0.01 -0.05 0.05 -0.04 1.99 1.94 1u4hA1 GLU 146 HG2 -0.04 -0.08 0.02 -0.04 2.34 2.20 1u4hA1 GLU 146 HG3 -0.06 0.41 0.15 -0.04 2.34 2.80 1u4hA1 GLY 147 H 0.01 0.70 -0.16 -0.55 8.43 8.44 1u4hA1 GLY 147 HA2 0.05 -0.03 0.47 -0.51 4.01 3.99 1u4hA1 GLY 147 HA3 0.05 0.21 0.44 -0.51 4.01 4.20 1u4hA1 SER 148 H 0.11 0.54 -0.31 -0.55 8.46 8.25 1u4hA1 SER 148 HA 0.27 -0.01 0.44 -0.75 4.49 4.44 1u4hA1 SER 148 HB2 0.17 0.14 0.15 -0.04 3.95 4.37 1u4hA1 SER 148 HB3 0.28 -0.09 -0.01 -0.04 3.93 4.07 1u4hA1 SER 149 H 0.10 0.50 -0.18 -0.55 8.46 8.33 1u4hA1 SER 149 HA 0.15 -0.00 0.40 -0.75 4.49 4.28 1u4hA1 SER 149 HB2 0.03 -0.05 0.08 -0.04 3.95 3.96 1u4hA1 SER 149 HB3 0.04 0.17 0.18 -0.04 3.93 4.28 1u4hA1 LYS 150 H 0.09 0.43 -0.23 -0.55 8.42 8.16 1u4hA1 LYS 150 HA 0.04 -0.01 0.41 -0.75 4.32 4.02 1u4hA1 LYS 150 HB2 0.06 0.15 0.16 -0.04 1.87 2.20 1u4hA1 LYS 150 HB3 0.03 -0.05 0.01 -0.04 1.79 1.74 1u4hA1 LYS 150 HG2 0.02 -0.07 0.00 -0.04 1.46 1.37 1u4hA1 LYS 150 HG3 0.03 0.16 0.06 -0.04 1.46 1.67 1u4hA1 LYS 150 HD2 0.01 -0.02 -0.02 -0.04 1.69 1.62 1u4hA1 LYS 150 HD3 0.01 -0.06 -0.03 -0.04 1.68 1.56 1u4hA1 LYS 150 HE2 0.02 0.04 -0.31 -0.04 2.99 2.70 1u4hA1 LYS 150 HE3 0.03 0.08 0.01 -0.04 2.99 3.07 1u4hA1 PHE 151 H 0.22 0.52 -0.12 -0.55 8.34 8.40 1u4hA1 PHE 151 HA -0.11 0.01 0.40 -0.75 4.62 4.17 1u4hA1 PHE 151 HB2 -0.13 0.01 0.07 -0.04 3.15 3.06 1u4hA1 PHE 151 HB3 -0.11 0.06 0.14 -0.04 3.06 3.10 1u4hA1 PHE 151 HD2 -0.92 -0.01 -0.10 -0.04 7.28 6.22 1u4hA1 PHE 151 HE2 -0.39 0.00 -0.05 -0.04 7.38 6.89 1u4hA1 PHE 151 HZ -0.27 -0.02 -0.05 -0.04 7.32 6.94 1u4hA1 PHE 152 H 0.39 0.55 -0.09 -0.55 8.34 8.63 1u4hA1 PHE 152 HA -0.16 0.12 0.54 -0.75 4.62 4.36 1u4hA1 PHE 152 HB2 0.08 0.07 0.10 -0.04 3.15 3.35 1u4hA1 PHE 152 HB3 0.04 -0.13 0.15 -0.04 3.06 3.08 1u4hA1 PHE 152 HD2 0.11 0.27 0.04 -0.04 7.28 7.66 1u4hA1 PHE 152 HE2 -0.27 0.01 -0.19 -0.04 7.38 6.89 1u4hA1 PHE 152 HZ -0.34 0.06 -0.10 -0.04 7.32 6.91 1u4hA1 LYS 153 H 0.03 0.27 -0.82 -0.55 8.42 7.34 1u4hA1 LYS 153 HA 0.01 0.03 0.27 -0.75 4.32 3.89 1u4hA1 LYS 153 HB2 -0.02 0.15 -0.14 -0.04 1.87 1.81 1u4hA1 LYS 153 HB3 -0.01 -0.12 0.24 -0.04 1.79 1.85 1u4hA1 LYS 153 HG2 -0.06 -0.02 0.05 -0.04 1.46 1.39 1u4hA1 LYS 153 HG3 -0.13 0.18 -0.12 -0.04 1.46 1.35 1u4hA1 LYS 153 HD2 -0.09 0.00 -0.03 -0.04 1.69 1.53 1u4hA1 LYS 153 HD3 -0.04 -0.08 0.03 -0.04 1.68 1.55 1u4hA1 LYS 153 HE2 -0.07 -0.07 0.01 -0.04 2.99 2.82 1u4hA1 LYS 153 HE3 -0.06 -0.04 0.02 -0.04 2.99 2.87 1u4hA1 GLU 154 H 0.13 0.41 -0.23 -0.55 8.60 8.36 1u4hA1 GLU 154 HA 0.07 0.11 0.97 -0.75 4.29 4.68 1u4hA1 GLU 154 HB2 0.15 -0.05 0.08 -0.04 2.09 2.23 1u4hA1 GLU 154 HB3 0.14 -0.03 0.01 -0.04 1.99 2.07 1u4hA1 GLU 154 HG2 0.08 0.03 -0.01 -0.04 2.34 2.39 1u4hA1 GLU 154 HG3 0.14 0.39 -0.22 -0.04 2.34 2.60 1u4hA1 GLU 155 H 0.04 0.12 0.11 -0.55 8.60 8.33 1u4hA1 GLU 155 HA 0.01 0.07 0.43 -0.75 4.29 4.05 1u4hA1 GLU 155 HB2 0.02 -0.06 0.09 -0.04 2.09 2.09 1u4hA1 GLU 155 HB3 0.00 0.04 0.04 -0.04 1.99 2.03 1u4hA1 GLU 155 HG2 0.01 0.03 -0.01 -0.04 2.34 2.33 1u4hA1 GLU 155 HG3 0.02 0.03 0.06 -0.04 2.34 2.40 1u4hA1 ILE 156 H -0.03 0.22 0.24 -0.55 8.25 8.13 1u4hA1 ILE 156 HA -0.13 0.25 0.86 -0.75 4.18 4.41 1u4hA1 ILE 156 HB -0.33 -0.02 -0.03 -0.04 1.89 1.47 1u4hA1 ILE 156 HG12 -0.05 0.02 -0.02 -0.04 1.49 1.39 1u4hA1 ILE 156 HG13 -0.10 -0.06 -0.33 -0.04 1.21 0.68 1u4hA1 ILE 156 HG23 -0.18 0.04 -0.33 -0.04 0.93 0.41 1u4hA1 ILE 156 HD13 -0.10 -0.00 -0.18 -0.04 0.88 0.55 1u4hA1 SER 157 H -0.17 0.57 0.31 -0.55 8.46 8.61 1u4hA1 SER 157 HA -0.06 0.13 0.88 -0.75 4.49 4.69 1u4hA1 SER 157 HB2 -0.05 0.03 -0.04 -0.04 3.95 3.86 1u4hA1 SER 157 HB3 -0.07 -0.05 0.18 -0.04 3.93 3.96 1u4hA1 VAL 158 H -0.05 0.20 0.10 -0.55 8.24 7.94 1u4hA1 VAL 158 HA -0.07 0.31 1.10 -0.75 4.13 4.71 1u4hA1 VAL 158 HB -0.05 -0.02 0.11 -0.04 2.12 2.12 1u4hA1 VAL 158 HG13 -0.05 -0.01 -0.24 -0.04 0.97 0.63 1u4hA1 VAL 158 HG23 -0.09 0.01 -0.21 -0.04 0.95 0.61 1u4hA1 GLU 159 H -0.03 0.73 0.32 -0.55 8.60 9.08 1u4hA1 GLU 159 HA -0.01 0.13 0.87 -0.75 4.29 4.53 1u4hA1 GLU 159 HB2 -0.01 0.01 -0.01 -0.04 2.09 2.04 1u4hA1 GLU 159 HB3 -0.01 0.06 0.21 -0.04 1.99 2.20 1u4hA1 GLU 159 HG2 -0.00 -0.07 -0.40 -0.04 2.34 1.82 1u4hA1 GLU 159 HG3 -0.01 0.05 -0.14 -0.04 2.34 2.21 1u4hA1 GLU 160 H -0.01 0.20 0.12 -0.55 8.60 8.36 1u4hA1 GLU 160 HA 0.02 0.12 0.74 -0.75 4.29 4.42 1u4hA1 GLU 160 HB2 -0.02 -0.00 0.16 -0.04 2.09 2.19 1u4hA1 GLU 160 HB3 -0.02 0.02 -0.04 -0.04 1.99 1.91 1u4hA1 GLU 160 HG2 0.02 0.02 -0.11 -0.04 2.34 2.22 1u4hA1 GLU 160 HG3 -0.01 0.02 -0.04 -0.04 2.34 2.27 1u4hA1 VAL 161 H 0.01 0.47 0.37 -0.55 8.24 8.54 1u4hA1 VAL 161 HA -0.00 0.05 0.46 -0.75 4.13 3.87 1u4hA1 VAL 161 HB 0.01 0.02 0.05 -0.04 2.12 2.16 1u4hA1 VAL 161 HG13 -0.00 -0.01 -0.10 -0.04 0.97 0.82 1u4hA1 VAL 161 HG23 0.01 0.01 -0.07 -0.04 0.95 0.85 1u4hA1 GLU 162 H -0.01 0.35 0.20 -0.55 8.60 8.60 1u4hA1 GLU 162 HA -0.03 0.13 0.60 -0.75 4.29 4.24 1u4hA1 GLU 162 HB2 -0.02 0.01 -0.04 -0.04 2.09 2.00 1u4hA1 GLU 162 HB3 -0.01 0.13 -0.10 -0.04 1.99 1.97 1u4hA1 GLU 162 HG2 -0.01 -0.08 -0.10 -0.04 2.34 2.11 1u4hA1 GLU 162 HG3 -0.01 -0.04 -0.10 -0.04 2.34 2.15 1u4hA1 ARG 163 H -0.06 0.29 0.17 -0.55 8.46 8.31 1u4hA1 ARG 163 HA -0.14 0.38 1.02 -0.75 4.34 4.84 1u4hA1 ARG 163 HB2 -0.24 -0.01 -0.11 -0.04 1.90 1.50 1u4hA1 ARG 163 HB3 -0.18 -0.03 0.07 -0.04 1.80 1.62 1u4hA1 ARG 163 HG2 -0.49 0.01 -0.13 -0.04 1.67 1.01 1u4hA1 ARG 163 HG3 -1.15 0.03 0.05 -0.04 1.67 0.55 1u4hA1 ARG 163 HD2 -0.25 -0.01 -0.07 -0.04 3.22 2.84 1u4hA1 ARG 163 HD3 -0.82 -0.02 -0.07 -0.04 3.22 2.26 1u4hA1 GLY 164 H -0.01 0.63 0.40 -0.55 8.43 8.91 1u4hA1 GLY 164 HA2 0.05 0.00 0.39 -0.51 4.01 3.94 1u4hA1 GLY 164 HA3 0.01 0.12 0.53 -0.51 4.01 4.17 1u4hA1 GLU 165 H 0.05 0.15 0.16 -0.55 8.60 8.41 1u4hA1 GLU 165 HA 0.08 0.37 0.99 -0.75 4.29 4.98 1u4hA1 GLU 165 HB2 0.03 -0.03 0.07 -0.04 2.09 2.12 1u4hA1 GLU 165 HB3 0.02 -0.02 -0.24 -0.04 1.99 1.71 1u4hA1 GLU 165 HG2 0.05 0.03 -0.22 -0.04 2.34 2.17 1u4hA1 GLU 165 HG3 0.08 -0.09 -0.08 -0.04 2.34 2.21 1u4hA1 LYS 166 H 0.07 0.75 0.24 -0.55 8.42 8.93 1u4hA1 LYS 166 HA 0.03 0.11 0.89 -0.75 4.32 4.60 1u4hA1 LYS 166 HB2 0.02 0.02 -0.14 -0.04 1.87 1.73 1u4hA1 LYS 166 HB3 0.03 0.05 0.04 -0.04 1.79 1.87 1u4hA1 LYS 166 HG2 0.03 0.01 -0.18 -0.04 1.46 1.28 1u4hA1 LYS 166 HG3 0.02 -0.04 0.05 -0.04 1.46 1.45 1u4hA1 LYS 166 HD2 0.00 0.00 -0.06 -0.04 1.69 1.59 1u4hA1 LYS 166 HD3 -0.00 0.03 -0.07 -0.04 1.68 1.59 1u4hA1 LYS 166 HE2 0.00 0.00 -0.05 -0.04 2.99 2.90 1u4hA1 LYS 166 HE3 0.00 -0.02 -0.02 -0.04 2.99 2.91 1u4hA1 ASP 167 H 0.04 0.16 0.09 -0.55 8.40 8.13 1u4hA1 ASP 167 HA 0.04 0.02 0.33 -0.75 4.63 4.27 1u4hA1 ASP 167 HB2 0.10 0.03 0.18 -0.04 2.71 2.98 1u4hA1 ASP 167 HB3 0.05 -0.01 0.05 -0.04 2.70 2.75 1u4hA1 GLY 168 H 0.01 0.05 -0.22 -0.55 8.43 7.72 1u4hA1 GLY 168 HA2 -0.10 -0.02 0.25 -0.51 4.01 3.63 1u4hA1 GLY 168 HA3 -0.18 0.11 0.38 -0.51 4.01 3.82 1u4hA1 PHE 169 H 0.20 0.47 -0.61 -0.55 8.34 7.85 1u4hA1 PHE 169 HA -0.06 0.15 0.94 -0.75 4.62 4.89 1u4hA1 PHE 169 HB2 -0.06 0.09 0.04 -0.04 3.15 3.19 1u4hA1 PHE 169 HB3 -0.11 0.01 -0.09 -0.04 3.06 2.83 1u4hA1 PHE 169 HD2 -0.08 0.06 -0.08 -0.04 7.28 7.14 1u4hA1 PHE 169 HE2 -0.05 0.01 -0.01 -0.04 7.38 7.29 1u4hA1 PHE 169 HZ -0.04 -0.00 -0.02 -0.04 7.32 7.22 1u4hA1 SER 170 H 0.01 0.43 0.27 -0.55 8.46 8.62 1u4hA1 SER 170 HA 0.12 0.02 0.53 -0.75 4.49 4.41 1u4hA1 SER 170 HB2 -0.05 0.05 0.17 -0.04 3.95 4.07 1u4hA1 SER 170 HB3 0.12 -0.01 -0.02 -0.04 3.93 3.97 1u4hA1 ARG 171 H 0.19 0.48 0.37 -0.55 8.46 8.94 1u4hA1 ARG 171 HA 0.02 0.44 1.08 -0.75 4.34 5.12 1u4hA1 ARG 171 HB2 0.03 -0.01 0.06 -0.04 1.90 1.94 1u4hA1 ARG 171 HB3 -0.01 -0.01 -0.02 -0.04 1.80 1.72 1u4hA1 ARG 171 HG2 -0.06 0.04 -0.05 -0.04 1.67 1.56 1u4hA1 ARG 171 HG3 0.04 -0.00 -0.55 -0.04 1.67 1.11 1u4hA1 ARG 171 HD2 0.01 -0.06 -0.08 -0.04 3.22 3.04 1u4hA1 ARG 171 HD3 -0.03 -0.01 -0.09 -0.04 3.22 3.05 1u4hA1 LEU 172 H 0.06 0.67 0.30 -0.55 8.37 8.85 1u4hA1 LEU 172 HA -0.05 0.28 1.02 -0.75 4.35 4.84 1u4hA1 LEU 172 HB2 0.17 -0.05 -0.11 -0.04 1.64 1.61 1u4hA1 LEU 172 HB3 0.01 -0.04 0.15 -0.04 1.64 1.72 1u4hA1 LEU 172 HG -0.26 -0.00 0.05 -0.04 1.64 1.39 1u4hA1 LEU 172 HD13 0.12 -0.02 -0.06 -0.04 0.93 0.93 1u4hA1 LEU 172 HD23 0.08 0.02 -0.20 -0.04 0.89 0.75 1u4hA1 LYS 173 H -0.00 0.64 0.33 -0.55 8.42 8.84 1u4hA1 LYS 173 HA 0.05 0.22 1.05 -0.75 4.32 4.89 1u4hA1 LYS 173 HB2 0.00 0.04 0.02 -0.04 1.87 1.89 1u4hA1 LYS 173 HB3 0.00 -0.10 0.18 -0.04 1.79 1.84 1u4hA1 LYS 173 HG2 0.02 -0.04 -0.25 -0.04 1.46 1.15 1u4hA1 LYS 173 HG3 0.02 0.12 0.05 -0.04 1.46 1.61 1u4hA1 LYS 173 HD2 0.00 -0.07 -0.07 -0.04 1.69 1.51 1u4hA1 LYS 173 HD3 0.01 0.01 -0.07 -0.04 1.68 1.59 1u4hA1 LYS 173 HE2 -0.00 0.08 -0.06 -0.04 2.99 2.96 1u4hA1 LYS 173 HE3 -0.01 -0.03 -0.06 -0.04 2.99 2.85 1u4hA1 VAL 174 H 0.12 0.33 0.30 -0.55 8.24 8.43 1u4hA1 VAL 174 HA 0.04 0.17 1.23 -0.75 4.13 4.82 1u4hA1 VAL 174 HB 0.03 0.01 -0.10 -0.04 2.12 2.02 1u4hA1 VAL 174 HG13 0.16 -0.02 -0.26 -0.04 0.97 0.80 1u4hA1 VAL 174 HG23 0.14 0.01 -0.10 -0.04 0.95 0.96 1u4hA1 ARG 175 H 0.01 0.66 0.39 -0.55 8.46 8.97 1u4hA1 ARG 175 HA 0.03 0.28 1.04 -0.75 4.34 4.93 1u4hA1 ARG 175 HB2 0.01 -0.02 0.02 -0.04 1.90 1.88 1u4hA1 ARG 175 HB3 0.00 -0.08 0.20 -0.04 1.80 1.88 1u4hA1 ARG 175 HG2 0.01 -0.02 -0.22 -0.04 1.67 1.40 1u4hA1 ARG 175 HG3 0.03 0.06 -0.08 -0.04 1.67 1.64 1u4hA1 ARG 175 HD2 0.01 0.00 -0.06 -0.04 3.22 3.13 1u4hA1 ARG 175 HD3 0.01 -0.03 -0.07 -0.04 3.22 3.09 1u4hA1 ILE 176 H 0.01 0.75 0.32 -0.55 8.25 8.78 1u4hA1 ILE 176 HA -0.14 0.29 1.06 -0.75 4.18 4.64 1u4hA1 ILE 176 HB -0.06 -0.04 0.15 -0.04 1.89 1.90 1u4hA1 ILE 176 HG12 -0.09 -0.01 -0.16 -0.04 1.49 1.18 1u4hA1 ILE 176 HG13 -0.01 -0.05 -0.30 -0.04 1.21 0.81 1u4hA1 ILE 176 HG23 -0.51 -0.00 -0.20 -0.04 0.93 0.17 1u4hA1 ILE 176 HD13 -0.02 0.01 -0.11 -0.04 0.88 0.72 1u4hA1 LYS 177 H -0.17 0.65 0.38 -0.55 8.42 8.73 1u4hA1 LYS 177 HA -0.03 0.23 1.12 -0.75 4.32 4.89 1u4hA1 LYS 177 HB2 -0.01 -0.06 -0.01 -0.04 1.87 1.75 1u4hA1 LYS 177 HB3 -0.06 -0.03 0.17 -0.04 1.79 1.83 1u4hA1 LYS 177 HG2 -0.01 0.09 -0.48 -0.04 1.46 1.02 1u4hA1 LYS 177 HG3 0.03 0.02 -0.05 -0.04 1.46 1.41 1u4hA1 LYS 177 HD2 -0.02 -0.06 -0.06 -0.04 1.69 1.51 1u4hA1 LYS 177 HD3 -0.00 0.02 -0.12 -0.04 1.68 1.53 1u4hA1 LYS 177 HE2 0.00 -0.02 -0.07 -0.04 2.99 2.86 1u4hA1 LYS 177 HE3 0.00 -0.03 -0.06 -0.04 2.99 2.86 1u4hA1 PHE 178 H 0.24 0.80 0.37 -0.55 8.34 9.20 1u4hA1 PHE 178 HA -0.01 0.18 0.88 -0.75 4.62 4.91 1u4hA1 PHE 178 HB2 -0.05 0.15 0.11 -0.04 3.15 3.31 1u4hA1 PHE 178 HB3 -0.05 -0.08 0.12 -0.04 3.06 3.01 1u4hA1 PHE 178 HD2 -0.03 0.08 -0.13 -0.04 7.28 7.16 1u4hA1 PHE 178 HE2 0.01 -0.04 -0.15 -0.04 7.38 7.16 1u4hA1 PHE 178 HZ 0.00 0.04 -0.13 -0.04 7.32 7.19 1u4hA1 LYS 179 H 0.11 0.27 0.20 -0.55 8.42 8.44 1u4hA1 LYS 179 HA 0.04 0.05 0.37 -0.75 4.32 4.01 1u4hA1 LYS 179 HB2 0.04 0.04 0.13 -0.04 1.87 2.03 1u4hA1 LYS 179 HB3 0.05 -0.01 0.09 -0.04 1.79 1.88 1u4hA1 LYS 179 HG2 0.02 -0.02 0.03 -0.04 1.46 1.45 1u4hA1 LYS 179 HG3 0.02 0.00 -0.00 -0.04 1.46 1.44 1u4hA1 LYS 179 HD2 0.01 -0.03 0.03 -0.04 1.69 1.66 1u4hA1 LYS 179 HD3 0.02 0.03 0.07 -0.04 1.68 1.75 1u4hA1 LYS 179 HE2 0.00 -0.02 -0.05 -0.04 2.99 2.89 1u4hA1 LYS 179 HE3 0.01 0.03 -0.06 -0.04 2.99 2.93 1u4hA1 ASN 180 H 0.09 0.07 -0.21 -0.55 8.53 7.94 1u4hA1 ASN 180 HA 0.02 0.22 0.93 -0.75 4.76 5.17 1u4hA1 ASN 180 HB2 -0.02 -0.01 -0.03 -0.04 2.88 2.78 1u4hA1 ASN 180 HB3 -0.01 0.06 0.09 -0.04 2.79 2.89 1u4hA1 ASN 180 HD21 0.01 0.00 -0.06 -0.04 7.03 6.95 1u4hA1 ASN 180 HD22 0.01 0.00 -0.03 -0.04 7.74 7.68 1u4hA1 PRO 181 HA -0.03 0.05 0.37 -0.51 4.44 4.32 1u4hA1 PRO 181 HB2 -0.03 0.02 0.07 -0.04 2.28 2.29 1u4hA1 PRO 181 HB3 -0.02 0.03 0.10 -0.04 2.02 2.09 1u4hA1 PRO 181 HG2 -0.00 0.02 0.08 -0.04 2.03 2.08 1u4hA1 PRO 181 HG3 0.00 0.00 0.03 -0.04 2.03 2.02 1u4hA1 PRO 181 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 1u4hA1 PRO 181 HD3 0.00 0.16 0.21 -0.04 3.65 3.99 1u4hA1 VAL 182 H -0.19 0.68 0.60 -0.55 8.24 8.78 1u4hA1 VAL 182 HA -0.30 0.17 0.94 -0.75 4.13 4.19 1u4hA1 VAL 182 HB -0.81 -0.07 0.10 -0.04 2.12 1.29 1u4hA1 VAL 182 HG13 -0.57 0.06 -0.11 -0.04 0.97 0.31 1u4hA1 VAL 182 HG23 -1.26 -0.00 -0.08 -0.04 0.95 -0.44 1u4hA1 PHE 183 H -0.09 0.39 0.42 -0.55 8.34 8.51 1u4hA1 PHE 183 HA -0.07 0.23 0.98 -0.75 4.62 5.00 1u4hA1 PHE 183 HB2 -0.10 -0.07 0.04 -0.04 3.15 2.98 1u4hA1 PHE 183 HB3 -0.09 0.01 0.02 -0.04 3.06 2.95 1u4hA1 PHE 183 HD2 -0.05 0.09 0.02 -0.04 7.28 7.30 1u4hA1 PHE 183 HE2 -0.02 0.01 -0.13 -0.04 7.38 7.20 1u4hA1 PHE 183 HZ -0.05 0.04 -0.11 -0.04 7.32 7.16 1u4hA1 GLU 184 H 0.12 0.34 0.17 -0.55 8.60 8.68 1u4hA1 GLU 184 HA 0.00 0.08 0.76 -0.75 4.29 4.39 1u4hA1 GLU 184 HB2 0.05 0.01 -0.04 -0.04 2.09 2.07 1u4hA1 GLU 184 HB3 0.05 0.03 0.04 -0.04 1.99 2.06 1u4hA1 GLU 184 HG2 0.01 0.05 -0.14 -0.04 2.34 2.23 1u4hA1 GLU 184 HG3 0.02 -0.05 -0.49 -0.04 2.34 1.77 1u4hA1 TYR 185 H 0.09 0.09 0.11 -0.55 8.29 8.04 1u4hA1 TYR 185 HA 0.01 0.07 0.49 -0.75 4.56 4.37 1u4hA1 TYR 185 HB2 0.02 -0.03 0.15 -0.04 3.06 3.15 1u4hA1 TYR 185 HB3 0.01 0.03 -0.05 -0.04 2.98 2.93 1u4hA1 TYR 185 HD2 0.00 0.01 0.03 -0.04 7.15 7.16 1u4hA1 TYR 185 HE2 -0.01 0.02 -0.03 -0.04 6.85 6.79 1u4hA1 LYS 186 H 0.18 0.25 0.21 -0.55 8.42 8.50 1u4hA1 LYS 186 HA 0.07 0.10 0.67 -0.75 4.32 4.40 1u4hA1 LYS 186 HB2 0.06 0.02 -0.03 -0.04 1.87 1.88 1u4hA1 LYS 186 HB3 0.04 0.01 0.04 -0.04 1.79 1.83 1u4hA1 LYS 186 HG2 0.05 0.01 -0.03 -0.04 1.46 1.45 1u4hA1 LYS 186 HG3 0.07 0.08 -0.64 -0.04 1.46 0.93 1u4hA1 LYS 186 HD2 0.05 0.01 -0.05 -0.04 1.69 1.66 1u4hA1 LYS 186 HD3 0.03 -0.02 -0.02 -0.04 1.68 1.63 1u4hA1 LYS 186 HE2 0.03 -0.02 -0.04 -0.04 2.99 2.92 1u4hA1 LYS 186 HE3 0.05 -0.01 -0.07 -0.04 2.99 2.91 1u4hA1 LYS 187 H 0.03 0.12 0.11 -0.55 8.42 8.13 1u4hA1 LYS 187 HA 0.00 0.00 0.40 -0.75 4.32 3.98 1u4hA1 LYS 187 HB2 0.01 0.01 0.13 -0.04 1.87 1.97 1u4hA1 LYS 187 HB3 0.01 0.02 0.14 -0.04 1.79 1.91 1u4hA1 LYS 187 HG2 0.00 0.02 -0.01 -0.04 1.46 1.42 1u4hA1 LYS 187 HG3 0.00 -0.03 -0.22 -0.04 1.46 1.18 1u4hA1 LYS 187 HD2 -0.01 -0.10 0.11 -0.04 1.69 1.66 1u4hA1 LYS 187 HD3 -0.01 0.01 0.03 -0.04 1.68 1.66 1u4hA1 LYS 187 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 1u4hA1 LYS 187 HE3 -0.01 0.03 -0.03 -0.04 2.99 2.94 1u4hA1 ASN 188 H -0.00 0.11 0.14 -0.55 8.53 8.23 1u4hA1 ASN 188 HA 0.01 0.19 0.34 -0.75 4.76 4.54 1u4hA1 ASN 188 HB2 -0.00 0.03 0.09 -0.04 2.88 2.95 1u4hA1 ASN 188 HB3 0.00 0.05 0.09 -0.04 2.79 2.90 1u4hA1 ASN 188 HD21 -0.02 -0.01 0.04 -0.04 7.03 6.99 1u4hA1 ASN 188 HD22 -0.01 0.03 0.05 -0.04 7.74 7.77