============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. HIS 7 0.900 -7.551 15.362 -3.857 -99.200 -91.000 PHE 31 1.000 -7.541 6.727 -10.614 -99.200 -91.000 HIS 32 0.900 2.388 7.177 -11.249 -99.200 -91.000 TRP 33 1.040 -1.827 8.438 -2.971 -99.200 -91.000 TRP6 33 1.020 -1.366 8.041 -0.692 -99.200 -91.000 TYR 45 0.840 17.067 0.274 4.216 -99.200 -91.000 PHE 50 1.000 15.487 7.164 0.636 -99.200 -91.000 PHE 51 1.000 9.472 12.575 -3.566 -99.200 -91.000 HIS 55 0.900 -1.245 3.272 -12.694 -99.200 -91.000 PHE 56 1.000 -3.388 4.564 -5.290 -99.200 -91.000 TYR 60 0.840 -6.708 3.196 -3.620 -99.200 -91.000 PHE 62 1.000 -14.347 -2.066 -4.860 -99.200 -91.000 PHE 69 1.000 10.092 2.863 -2.579 -99.200 -91.000 TYR 74 0.840 22.239 -1.691 -3.027 -99.200 -91.000 HIS 75 0.900 13.691 -3.054 1.449 -99.200 -91.000 TRP 93 1.040 -6.404 -6.048 -2.546 -99.200 -91.000 TRP6 93 1.020 -5.729 -3.951 -1.700 -99.200 -91.000 TYR 127 0.840 18.378 -9.701 4.541 -99.200 -91.000 TYR 134 0.840 20.926 -4.896 3.879 -99.200 -91.000 TRP 141 1.040 21.406 3.444 -3.713 -99.200 -91.000 TRP6 141 1.020 22.898 2.949 -5.474 -99.200 -91.000 TYR 145 0.840 19.803 7.151 -5.771 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ur6A1 MET 1 HA 0.04 0.05 0.23 -0.75 4.52 4.08 1ur6A1 MET 1 HB2 0.04 0.04 0.10 -0.04 2.15 2.29 1ur6A1 MET 1 HB3 0.06 -0.27 0.18 -0.04 2.03 1.96 1ur6A1 MET 1 HG2 0.04 0.03 0.02 -0.04 2.63 2.68 1ur6A1 MET 1 HG3 0.04 0.02 0.01 -0.04 2.56 2.60 1ur6A1 MET 1 HE3 0.04 0.01 -0.03 -0.04 2.10 2.08 1ur6A1 ALA 2 H 0.08 -0.01 0.19 -0.55 8.40 8.12 1ur6A1 ALA 2 HA 0.07 0.25 0.91 -0.75 4.34 4.82 1ur6A1 ALA 2 HB3 0.14 0.04 0.01 -0.04 1.41 1.56 1ur6A1 LEU 3 H 0.09 0.02 0.20 -0.55 8.37 8.14 1ur6A1 LEU 3 HA 0.13 0.14 0.46 -0.75 4.35 4.32 1ur6A1 LEU 3 HB2 0.12 0.05 0.14 -0.04 1.64 1.91 1ur6A1 LEU 3 HB3 0.05 0.04 0.12 -0.04 1.64 1.80 1ur6A1 LEU 3 HG -0.06 -0.03 -0.16 -0.04 1.64 1.34 1ur6A1 LEU 3 HD13 -0.23 0.00 0.04 -0.04 0.93 0.71 1ur6A1 LEU 3 HD23 -0.03 0.02 -0.01 -0.04 0.89 0.83 1ur6A1 LYS 4 H 0.06 0.16 -0.28 -0.55 8.42 7.80 1ur6A1 LYS 4 HA 0.07 0.05 0.30 -0.75 4.32 3.98 1ur6A1 LYS 4 HB2 0.05 0.07 0.02 -0.04 1.87 1.97 1ur6A1 LYS 4 HB3 0.05 0.07 -0.10 -0.04 1.79 1.77 1ur6A1 LYS 4 HG2 0.05 0.05 -0.15 -0.04 1.46 1.38 1ur6A1 LYS 4 HG3 0.08 -0.12 -0.05 -0.04 1.46 1.33 1ur6A1 LYS 4 HD2 0.07 -0.02 -0.01 -0.04 1.69 1.69 1ur6A1 LYS 4 HD3 0.04 0.05 -0.02 -0.04 1.68 1.71 1ur6A1 LYS 4 HE2 0.05 -0.02 -0.04 -0.04 2.99 2.94 1ur6A1 LYS 4 HE3 0.04 0.02 -0.02 -0.04 2.99 2.99 1ur6A1 ARG 5 H 0.08 0.30 -0.62 -0.55 8.46 7.67 1ur6A1 ARG 5 HA 0.07 0.01 0.31 -0.75 4.34 3.98 1ur6A1 ARG 5 HB2 0.04 0.10 0.10 -0.04 1.90 2.10 1ur6A1 ARG 5 HB3 0.18 0.05 0.06 -0.04 1.80 2.04 1ur6A1 ARG 5 HG2 0.08 -0.07 -0.05 -0.04 1.67 1.59 1ur6A1 ARG 5 HG3 -0.02 -0.01 0.03 -0.04 1.67 1.62 1ur6A1 ARG 5 HD2 -0.20 0.06 0.01 -0.04 3.22 3.05 1ur6A1 ARG 5 HD3 -0.40 0.02 -0.08 -0.04 3.22 2.72 1ur6A1 ILE 6 H 0.12 0.41 -0.17 -0.55 8.25 8.06 1ur6A1 ILE 6 HA 0.03 0.04 0.35 -0.75 4.18 3.84 1ur6A1 ILE 6 HB 0.01 0.10 0.16 -0.04 1.89 2.11 1ur6A1 ILE 6 HD13 0.16 -0.04 0.10 -0.04 0.88 1.06 1ur6A1 ILE 6 HG12 -0.04 0.02 0.02 -0.04 1.49 1.45 1ur6A1 ILE 6 HG13 -0.43 -0.02 0.05 -0.04 1.21 0.76 1ur6A1 ILE 6 HG23 0.23 0.01 -0.12 -0.04 0.93 1.01 1ur6A1 HIS 7 H 0.21 0.23 -0.13 -0.55 8.41 8.17 1ur6A1 HIS 7 HA 0.14 0.12 0.49 -0.75 4.63 4.62 1ur6A1 HIS 7 HB2 0.04 -0.02 0.11 -0.04 3.26 3.35 1ur6A1 HIS 7 HB3 0.05 0.04 -0.02 -0.04 3.20 3.22 1ur6A1 HIS 7 HD2 0.04 0.03 -0.03 -0.04 6.97 6.97 1ur6A1 HIS 7 HE1 -0.00 0.01 -0.01 -0.04 7.75 7.70 1ur6A1 LYS 8 H 0.17 0.75 -0.02 -0.55 8.42 8.76 1ur6A1 LYS 8 HA 0.07 0.03 0.39 -0.75 4.32 4.06 1ur6A1 LYS 8 HB2 0.08 0.06 0.03 -0.04 1.87 2.00 1ur6A1 LYS 8 HB3 0.09 0.00 0.09 -0.04 1.79 1.93 1ur6A1 LYS 8 HG2 0.05 -0.01 -0.06 -0.04 1.46 1.39 1ur6A1 LYS 8 HG3 0.05 -0.02 -0.02 -0.04 1.46 1.43 1ur6A1 LYS 8 HD2 0.05 -0.01 -0.00 -0.04 1.69 1.69 1ur6A1 LYS 8 HD3 0.04 -0.01 -0.04 -0.04 1.68 1.63 1ur6A1 LYS 8 HE2 0.03 -0.00 -0.00 -0.04 2.99 2.98 1ur6A1 LYS 8 HE3 0.03 0.00 -0.02 -0.04 2.99 2.96 1ur6A1 GLU 9 H 0.18 0.72 -0.05 -0.55 8.60 8.90 1ur6A1 GLU 9 HA 0.17 0.02 0.46 -0.75 4.29 4.19 1ur6A1 GLU 9 HB2 0.21 0.16 0.10 -0.04 2.09 2.51 1ur6A1 GLU 9 HB3 0.18 -0.10 0.06 -0.04 1.99 2.09 1ur6A1 GLU 9 HG2 0.07 -0.04 0.05 -0.04 2.34 2.37 1ur6A1 GLU 9 HG3 0.09 0.30 0.14 -0.04 2.34 2.83 1ur6A1 LEU 10 H 0.40 0.30 -0.42 -0.55 8.37 8.12 1ur6A1 LEU 10 HA 0.08 -0.01 0.35 -0.75 4.35 4.01 1ur6A1 LEU 10 HB2 0.39 0.13 0.17 -0.04 1.64 2.29 1ur6A1 LEU 10 HB3 0.04 0.08 0.24 -0.04 1.64 1.96 1ur6A1 LEU 10 HG -0.26 0.02 -0.19 -0.04 1.64 1.17 1ur6A1 LEU 10 HD13 -0.81 0.00 -0.15 -0.04 0.93 -0.06 1ur6A1 LEU 10 HD23 -0.14 -0.00 -0.02 -0.04 0.89 0.68 1ur6A1 ASN 11 H 0.01 0.59 -0.09 -0.55 8.53 8.50 1ur6A1 ASN 11 HA -0.08 0.10 0.48 -0.75 4.76 4.51 1ur6A1 ASN 11 HB2 -0.13 0.00 0.10 -0.04 2.88 2.81 1ur6A1 ASN 11 HB3 -0.03 0.07 0.12 -0.04 2.79 2.91 1ur6A1 ASN 11 HD21 -0.08 0.03 0.04 -0.04 7.03 6.98 1ur6A1 ASN 11 HD22 -0.04 -0.02 0.02 -0.04 7.74 7.66 1ur6A1 ASP 12 H 0.08 0.42 -0.27 -0.55 8.40 8.08 1ur6A1 ASP 12 HA 0.04 -0.00 0.39 -0.75 4.63 4.30 1ur6A1 ASP 12 HB2 0.08 0.22 0.17 -0.04 2.71 3.14 1ur6A1 ASP 12 HB3 0.12 0.01 0.15 -0.04 2.70 2.94 1ur6A1 LEU 13 H 0.15 0.64 -0.16 -0.55 8.37 8.45 1ur6A1 LEU 13 HA 0.08 0.21 0.34 -0.75 4.35 4.23 1ur6A1 LEU 13 HB2 0.30 0.13 0.04 -0.04 1.64 2.08 1ur6A1 LEU 13 HB3 0.15 -0.05 0.08 -0.04 1.64 1.78 1ur6A1 LEU 13 HG 0.14 0.07 0.02 -0.04 1.64 1.83 1ur6A1 LEU 13 HD13 0.21 -0.06 -0.02 -0.04 0.93 1.02 1ur6A1 LEU 13 HD23 0.30 -0.03 -0.11 -0.04 0.89 1.01 1ur6A1 ALA 14 H 0.00 0.12 -1.19 -0.55 8.40 6.79 1ur6A1 ALA 14 HA -0.06 0.31 0.70 -0.75 4.34 4.54 1ur6A1 ALA 14 HB3 -0.08 0.02 0.01 -0.04 1.41 1.32 1ur6A1 ARG 15 H -0.01 0.43 0.07 -0.55 8.46 8.39 1ur6A1 ARG 15 HA -0.01 0.05 0.54 -0.75 4.34 4.17 1ur6A1 ARG 15 HB2 0.00 -0.03 0.13 -0.04 1.90 1.97 1ur6A1 ARG 15 HB3 -0.00 -0.06 0.08 -0.04 1.80 1.77 1ur6A1 ARG 15 HG2 -0.02 -0.07 0.06 -0.04 1.67 1.60 1ur6A1 ARG 15 HG3 -0.01 0.34 0.22 -0.04 1.67 2.18 1ur6A1 ARG 15 HD2 -0.00 -0.07 0.02 -0.04 3.22 3.13 1ur6A1 ARG 15 HD3 -0.01 -0.06 -0.04 -0.04 3.22 3.07 1ur6A1 ASP 16 H 0.01 0.26 0.00 -0.55 8.40 8.13 1ur6A1 ASP 16 HA 0.01 0.24 0.92 -0.75 4.63 5.05 1ur6A1 ASP 16 HB2 0.02 -0.01 0.06 -0.04 2.71 2.74 1ur6A1 ASP 16 HB3 0.01 -0.05 -0.02 -0.04 2.70 2.60 1ur6A1 PRO 17 HA 0.05 -0.04 0.54 -0.51 4.44 4.48 1ur6A1 PRO 17 HB2 0.03 0.09 -0.02 -0.04 2.28 2.33 1ur6A1 PRO 17 HB3 0.03 0.01 0.31 -0.04 2.02 2.34 1ur6A1 PRO 17 HG2 0.01 -0.04 0.01 -0.04 2.03 1.97 1ur6A1 PRO 17 HG3 0.00 0.18 -0.15 -0.04 2.03 2.02 1ur6A1 PRO 17 HD2 0.01 0.01 0.11 -0.04 3.68 3.77 1ur6A1 PRO 17 HD3 0.01 0.37 -0.65 -0.04 3.65 3.34 1ur6A1 PRO 18 HA 0.04 0.05 0.39 -0.51 4.44 4.41 1ur6A1 PRO 18 HB2 0.05 -0.13 0.19 -0.04 2.28 2.35 1ur6A1 PRO 18 HB3 0.05 -0.03 0.13 -0.04 2.02 2.13 1ur6A1 PRO 18 HG2 0.08 0.09 -0.02 -0.04 2.03 2.14 1ur6A1 PRO 18 HG3 0.09 -0.11 0.07 -0.04 2.03 2.03 1ur6A1 PRO 18 HD2 0.08 0.34 0.22 -0.04 3.68 4.28 1ur6A1 PRO 18 HD3 0.08 0.05 0.19 -0.04 3.65 3.93 1ur6A1 ALA 19 H 0.04 0.05 0.12 -0.55 8.40 8.07 1ur6A1 ALA 19 HA 0.03 0.11 0.53 -0.75 4.34 4.26 1ur6A1 ALA 19 HB3 0.03 -0.00 0.11 -0.04 1.41 1.51 1ur6A1 GLN 20 H 0.04 0.22 0.11 -0.55 8.47 8.29 1ur6A1 GLN 20 HA 0.04 0.02 0.35 -0.75 4.36 4.01 1ur6A1 GLN 20 HB2 0.04 0.18 0.08 -0.04 2.15 2.42 1ur6A1 GLN 20 HB3 0.05 0.04 0.09 -0.04 2.02 2.15 1ur6A1 GLN 20 HG2 0.05 0.12 -0.18 -0.04 2.40 2.34 1ur6A1 GLN 20 HG3 0.04 -0.16 -0.24 -0.04 2.39 1.99 1ur6A1 GLN 20 HE21 0.01 -0.05 -0.00 -0.04 6.97 6.88 1ur6A1 GLN 20 HE22 0.03 0.54 0.01 -0.04 7.69 8.24 1ur6A1 CYS 21 H 0.06 0.47 -0.48 -0.55 8.50 8.00 1ur6A1 CYS 21 HA 0.08 0.13 0.61 -0.75 4.58 4.64 1ur6A1 CYS 21 HB2 0.13 -0.03 -0.12 -0.04 2.97 2.91 1ur6A1 CYS 21 HB3 0.10 -0.02 -0.03 -0.04 2.97 2.99 1ur6A1 SER 22 H 0.05 0.77 0.44 -0.55 8.46 9.18 1ur6A1 SER 22 HA 0.03 0.18 0.94 -0.75 4.49 4.90 1ur6A1 SER 22 HB2 -0.01 -0.07 0.05 -0.04 3.95 3.89 1ur6A1 SER 22 HB3 -0.00 0.07 0.12 -0.04 3.93 4.08 1ur6A1 ALA 23 H -0.04 0.77 0.27 -0.55 8.40 8.85 1ur6A1 ALA 23 HA -0.27 0.08 0.93 -0.75 4.34 4.34 1ur6A1 ALA 23 HB3 -0.49 -0.06 -0.09 -0.04 1.41 0.72 1ur6A1 GLY 24 H -0.48 0.09 -0.04 -0.55 8.43 7.46 1ur6A1 GLY 24 HA2 -0.13 0.16 0.63 -0.51 4.01 4.16 1ur6A1 GLY 24 HA3 -0.17 -0.02 0.32 -0.51 4.01 3.63 1ur6A1 PRO 25 HA -0.13 0.02 0.51 -0.51 4.44 4.34 1ur6A1 PRO 25 HB2 -0.15 0.12 0.04 -0.04 2.28 2.26 1ur6A1 PRO 25 HB3 -0.09 -0.02 0.10 -0.04 2.02 1.97 1ur6A1 PRO 25 HG2 -0.11 0.18 0.03 -0.04 2.03 2.08 1ur6A1 PRO 25 HG3 -0.03 0.02 0.03 -0.04 2.03 2.01 1ur6A1 PRO 25 HD2 -0.12 0.13 -0.02 -0.04 3.68 3.64 1ur6A1 PRO 25 HD3 -0.07 0.13 0.09 -0.04 3.65 3.75 1ur6A1 VAL 26 H -0.11 0.10 0.20 -0.55 8.24 7.88 1ur6A1 VAL 26 HA -0.18 0.06 0.95 -0.75 4.13 4.20 1ur6A1 VAL 26 HB -0.02 0.05 0.04 -0.04 2.12 2.15 1ur6A1 VAL 26 HG13 -0.02 -0.00 -0.06 -0.04 0.97 0.85 1ur6A1 VAL 26 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.87 1ur6A1 GLY 27 H -0.05 0.49 0.24 -0.55 8.43 8.56 1ur6A1 GLY 27 HA2 -0.13 -0.01 0.42 -0.51 4.01 3.78 1ur6A1 GLY 27 HA3 -0.15 0.17 0.64 -0.51 4.01 4.16 1ur6A1 ASP 28 H 0.04 0.16 0.15 -0.55 8.40 8.20 1ur6A1 ASP 28 HA 0.01 0.16 0.52 -0.75 4.63 4.55 1ur6A1 ASP 28 HB2 0.02 0.01 0.13 -0.04 2.71 2.83 1ur6A1 ASP 28 HB3 0.03 0.02 0.11 -0.04 2.70 2.82 1ur6A1 ASP 29 H 0.12 0.14 -0.25 -0.55 8.40 7.86 1ur6A1 ASP 29 HA 0.07 0.21 0.73 -0.75 4.63 4.88 1ur6A1 ASP 29 HB2 0.07 0.12 -0.18 -0.04 2.71 2.68 1ur6A1 ASP 29 HB3 0.13 0.00 -0.06 -0.04 2.70 2.72 1ur6A1 MET 30 H 0.05 0.20 0.12 -0.55 8.47 8.29 1ur6A1 MET 30 HA 0.01 0.16 0.40 -0.75 4.52 4.34 1ur6A1 MET 30 HB2 -0.17 -0.02 0.13 -0.04 2.15 2.04 1ur6A1 MET 30 HB3 -0.26 0.02 -0.00 -0.04 2.03 1.75 1ur6A1 MET 30 HG2 -0.05 0.01 0.02 -0.04 2.63 2.57 1ur6A1 MET 30 HG3 -0.14 0.00 0.02 -0.04 2.56 2.40 1ur6A1 MET 30 HE3 -0.04 0.01 -0.03 -0.04 2.10 2.00 1ur6A1 PHE 31 H 0.20 0.05 -0.22 -0.55 8.34 7.81 1ur6A1 PHE 31 HA 0.10 0.15 0.61 -0.75 4.62 4.73 1ur6A1 PHE 31 HB2 0.07 -0.05 0.06 -0.04 3.15 3.20 1ur6A1 PHE 31 HB3 -0.03 0.21 0.31 -0.04 3.06 3.52 1ur6A1 PHE 31 HD2 0.12 -0.04 -0.00 -0.04 7.28 7.32 1ur6A1 PHE 31 HE2 0.09 -0.02 -0.02 -0.04 7.38 7.39 1ur6A1 PHE 31 HZ 0.07 -0.04 -0.01 -0.04 7.32 7.30 1ur6A1 HIS 32 H 0.16 0.27 -0.95 -0.55 8.41 7.35 1ur6A1 HIS 32 HA -0.06 0.38 0.94 -0.75 4.63 5.14 1ur6A1 HIS 32 HB2 0.04 -0.14 -0.01 -0.04 3.26 3.12 1ur6A1 HIS 32 HB3 -0.01 -0.19 0.24 -0.04 3.20 3.19 1ur6A1 HIS 32 HD2 -0.02 0.15 -0.52 -0.04 6.97 6.53 1ur6A1 HIS 32 HE1 -0.08 0.02 -0.03 -0.04 7.75 7.62 1ur6A1 TRP 33 H -0.16 0.66 0.11 -0.55 7.97 8.03 1ur6A1 TRP 33 HA -0.10 0.04 0.51 -0.75 4.62 4.32 1ur6A1 TRP 33 HB2 -0.44 0.11 0.22 -0.04 3.23 3.08 1ur6A1 TRP 33 HB3 -0.06 -0.03 0.08 -0.04 3.23 3.18 1ur6A1 TRP 33 HD1 0.03 0.06 -0.02 -0.04 7.22 7.24 1ur6A1 TRP 33 HE1 0.14 0.20 0.07 -0.04 10.20 10.57 1ur6A1 TRP 33 HE3 0.09 -0.00 -0.04 -0.04 7.59 7.60 1ur6A1 TRP 33 HZ2 0.08 -0.09 -0.59 -0.04 7.44 6.80 1ur6A1 TRP 33 HZ3 0.09 0.02 -0.13 -0.04 7.13 7.07 1ur6A1 TRP 33 HH2 0.08 0.04 -0.18 -0.04 7.19 7.09 1ur6A1 GLN 34 H -0.23 0.28 0.19 -0.55 8.47 8.17 1ur6A1 GLN 34 HA -0.11 0.14 0.78 -0.75 4.36 4.43 1ur6A1 GLN 34 HB2 -0.22 -0.08 -0.29 -0.04 2.15 1.52 1ur6A1 GLN 34 HB3 -0.23 0.12 -0.11 -0.04 2.02 1.76 1ur6A1 GLN 34 HG2 -0.36 0.04 -0.10 -0.04 2.40 1.95 1ur6A1 GLN 34 HG3 -0.32 -0.07 -0.09 -0.04 2.39 1.87 1ur6A1 GLN 34 HE21 -0.60 -0.02 -0.05 -0.04 6.97 6.26 1ur6A1 GLN 34 HE22 -0.71 0.03 -0.07 -0.04 7.69 6.90 1ur6A1 ALA 35 H 0.05 0.29 -0.20 -0.55 8.40 8.00 1ur6A1 ALA 35 HA -0.11 0.13 0.61 -0.75 4.34 4.21 1ur6A1 ALA 35 HB3 0.18 0.01 0.06 -0.04 1.41 1.62 1ur6A1 THR 36 H 0.01 0.85 0.41 -0.55 8.28 9.00 1ur6A1 THR 36 HA -0.03 0.35 1.02 -0.75 4.39 4.98 1ur6A1 THR 36 HB -0.05 0.01 0.03 -0.04 4.32 4.27 1ur6A1 THR 36 HG23 -0.30 0.01 -0.13 -0.04 1.22 0.76 1ur6A1 ILE 37 H 0.08 0.51 0.29 -0.55 8.25 8.59 1ur6A1 ILE 37 HA 0.07 0.28 0.98 -0.75 4.18 4.76 1ur6A1 ILE 37 HB 0.12 -0.07 -0.15 -0.04 1.89 1.75 1ur6A1 ILE 37 HD13 0.07 -0.02 -0.20 -0.04 0.88 0.68 1ur6A1 ILE 37 HG12 0.07 0.17 -0.17 -0.04 1.49 1.52 1ur6A1 ILE 37 HG13 0.08 -0.03 -0.18 -0.04 1.21 1.03 1ur6A1 ILE 37 HG23 0.29 0.02 -0.19 -0.04 0.93 1.00 1ur6A1 MET 38 H 0.08 0.19 0.08 -0.55 8.47 8.27 1ur6A1 MET 38 HA 0.16 0.27 0.99 -0.75 4.52 5.19 1ur6A1 MET 38 HB2 0.06 -0.08 0.10 -0.04 2.15 2.18 1ur6A1 MET 38 HB3 0.07 -0.02 0.03 -0.04 2.03 2.06 1ur6A1 MET 38 HG2 0.02 -0.05 -0.11 -0.04 2.63 2.45 1ur6A1 MET 38 HG3 0.03 0.05 -0.34 -0.04 2.56 2.26 1ur6A1 MET 38 HE3 0.02 -0.02 -0.01 -0.04 2.10 2.05 1ur6A1 GLY 39 H 0.20 0.37 -0.28 -0.55 8.43 8.18 1ur6A1 GLY 39 HA2 0.22 -0.00 -0.19 -0.51 4.01 3.53 1ur6A1 GLY 39 HA3 0.07 0.03 0.40 -0.51 4.01 4.00 1ur6A1 PRO 40 HA 0.07 0.08 0.43 -0.51 4.44 4.51 1ur6A1 PRO 40 HB2 0.08 -0.29 0.16 -0.04 2.28 2.18 1ur6A1 PRO 40 HB3 0.06 0.10 0.08 -0.04 2.02 2.21 1ur6A1 PRO 40 HG2 0.17 -0.12 -0.03 -0.04 2.03 2.00 1ur6A1 PRO 40 HG3 0.09 0.08 -0.27 -0.04 2.03 1.89 1ur6A1 PRO 40 HD2 0.24 0.08 0.10 -0.04 3.68 4.06 1ur6A1 PRO 40 HD3 0.03 0.16 0.10 -0.04 3.65 3.90 1ur6A1 ASN 41 H 0.06 0.05 0.18 -0.55 8.53 8.27 1ur6A1 ASN 41 HA 0.05 0.29 0.79 -0.75 4.76 5.14 1ur6A1 ASN 41 HB2 0.03 0.02 0.10 -0.04 2.88 2.99 1ur6A1 ASN 41 HB3 0.04 -0.00 0.06 -0.04 2.79 2.85 1ur6A1 ASN 41 HD21 0.03 0.02 -0.10 -0.04 7.03 6.94 1ur6A1 ASN 41 HD22 0.03 -0.03 -0.10 -0.04 7.74 7.60 1ur6A1 ASP 42 H 0.06 -0.07 0.06 -0.55 8.40 7.91 1ur6A1 ASP 42 HA 0.04 0.14 0.60 -0.75 4.63 4.66 1ur6A1 ASP 42 HB2 0.06 0.03 0.03 -0.04 2.71 2.78 1ur6A1 ASP 42 HB3 0.05 -0.02 0.08 -0.04 2.70 2.76 1ur6A1 SER 43 H 0.11 -0.05 -0.10 -0.55 8.46 7.87 1ur6A1 SER 43 HA 0.09 0.18 0.74 -0.75 4.49 4.74 1ur6A1 SER 43 HB2 0.31 0.03 0.03 -0.04 3.95 4.28 1ur6A1 SER 43 HB3 0.34 0.08 0.12 -0.04 3.93 4.42 1ur6A1 PRO 44 HA -0.09 0.12 0.31 -0.51 4.44 4.26 1ur6A1 PRO 44 HB2 -0.32 -0.06 0.25 -0.04 2.28 2.11 1ur6A1 PRO 44 HB3 -0.20 0.01 0.14 -0.04 2.02 1.94 1ur6A1 PRO 44 HG2 -0.62 0.06 0.06 -0.04 2.03 1.48 1ur6A1 PRO 44 HG3 -0.46 -0.05 0.15 -0.04 2.03 1.63 1ur6A1 PRO 44 HD2 -0.01 0.11 0.17 -0.04 3.68 3.91 1ur6A1 PRO 44 HD3 -0.07 0.12 0.20 -0.04 3.65 3.85 1ur6A1 TYR 45 H 0.10 0.76 -0.38 -0.55 8.29 8.22 1ur6A1 TYR 45 HA 0.07 0.12 0.89 -0.75 4.56 4.89 1ur6A1 TYR 45 HB2 0.04 -0.02 0.01 -0.04 3.06 3.05 1ur6A1 TYR 45 HB3 0.04 0.05 -0.02 -0.04 2.98 3.00 1ur6A1 TYR 45 HD2 0.00 -0.03 -0.09 -0.04 7.15 6.99 1ur6A1 TYR 45 HE2 0.15 0.01 -0.09 -0.04 6.85 6.88 1ur6A1 GLN 46 H 0.27 0.12 0.06 -0.55 8.47 8.38 1ur6A1 GLN 46 HA 0.13 0.27 0.75 -0.75 4.36 4.76 1ur6A1 GLN 46 HB2 0.09 -0.11 0.08 -0.04 2.15 2.16 1ur6A1 GLN 46 HB3 0.10 0.03 -0.05 -0.04 2.02 2.06 1ur6A1 GLN 46 HG2 0.25 -0.02 -0.16 -0.04 2.40 2.43 1ur6A1 GLN 46 HG3 0.22 0.03 -0.51 -0.04 2.39 2.10 1ur6A1 GLN 46 HE21 -0.01 0.03 -0.00 -0.04 6.97 6.95 1ur6A1 GLN 46 HE22 -0.01 -0.13 -0.13 -0.04 7.69 7.38 1ur6A1 GLY 47 H 0.08 0.11 0.12 -0.55 8.43 8.19 1ur6A1 GLY 47 HA2 0.03 0.04 0.40 -0.51 4.01 3.97 1ur6A1 GLY 47 HA3 0.11 -0.07 0.67 -0.51 4.01 4.21 1ur6A1 GLY 48 H -0.04 0.02 0.09 -0.55 8.43 7.95 1ur6A1 GLY 48 HA2 -0.32 0.05 0.35 -0.51 4.01 3.58 1ur6A1 GLY 48 HA3 -0.14 -0.00 0.31 -0.51 4.01 3.67 1ur6A1 VAL 49 H -0.76 0.17 0.09 -0.55 8.24 7.18 1ur6A1 VAL 49 HA -0.37 0.12 0.52 -0.75 4.13 3.66 1ur6A1 VAL 49 HB -0.26 0.12 -0.09 -0.04 2.12 1.85 1ur6A1 VAL 49 HG13 -0.23 0.01 0.03 -0.04 0.97 0.73 1ur6A1 VAL 49 HG23 -0.67 -0.01 -0.06 -0.04 0.95 0.16 1ur6A1 PHE 50 H -0.20 0.38 0.15 -0.55 8.34 8.12 1ur6A1 PHE 50 HA 0.00 0.13 1.03 -0.75 4.62 5.03 1ur6A1 PHE 50 HB2 0.12 0.07 0.19 -0.04 3.15 3.48 1ur6A1 PHE 50 HB3 0.32 0.01 0.00 -0.04 3.06 3.35 1ur6A1 PHE 50 HD2 0.14 0.08 -0.02 -0.04 7.28 7.43 1ur6A1 PHE 50 HE2 0.18 0.09 -0.12 -0.04 7.38 7.49 1ur6A1 PHE 50 HZ 0.16 -0.00 -0.00 -0.04 7.32 7.43 1ur6A1 PHE 51 H 0.15 0.14 0.18 -0.55 8.34 8.27 1ur6A1 PHE 51 HA -0.04 0.46 0.79 -0.75 4.62 5.08 1ur6A1 PHE 51 HB2 0.03 -0.10 0.12 -0.04 3.15 3.15 1ur6A1 PHE 51 HB3 -0.06 -0.00 -0.05 -0.04 3.06 2.90 1ur6A1 PHE 51 HD2 -0.02 0.10 -0.14 -0.04 7.28 7.17 1ur6A1 PHE 51 HE2 -0.05 0.02 -0.07 -0.04 7.38 7.24 1ur6A1 PHE 51 HZ -0.05 -0.02 -0.06 -0.04 7.32 7.16 1ur6A1 LEU 52 H -0.02 0.81 0.17 -0.55 8.37 8.79 1ur6A1 LEU 52 HA -0.46 -0.12 0.96 -0.75 4.35 3.98 1ur6A1 LEU 52 HB2 -0.52 -0.02 -0.15 -0.04 1.64 0.91 1ur6A1 LEU 52 HB3 -1.95 0.05 -0.15 -0.04 1.64 -0.45 1ur6A1 LEU 52 HG -0.10 0.02 0.04 -0.04 1.64 1.56 1ur6A1 LEU 52 HD13 0.01 -0.02 -0.12 -0.04 0.93 0.76 1ur6A1 LEU 52 HD23 -0.16 0.04 -0.27 -0.04 0.89 0.46 1ur6A1 THR 53 H -0.10 0.23 0.15 -0.55 8.28 8.01 1ur6A1 THR 53 HA -0.14 0.48 0.76 -0.75 4.39 4.73 1ur6A1 THR 53 HB -0.40 -0.06 0.04 -0.04 4.32 3.86 1ur6A1 THR 53 HG23 -0.51 -0.03 -0.09 -0.04 1.22 0.55 1ur6A1 ILE 54 H 0.04 0.60 0.37 -0.55 8.25 8.71 1ur6A1 ILE 54 HA 0.07 0.07 0.83 -0.75 4.18 4.39 1ur6A1 ILE 54 HB -0.12 -0.10 0.10 -0.04 1.89 1.73 1ur6A1 ILE 54 HD13 0.31 -0.02 -0.04 -0.04 0.88 1.09 1ur6A1 ILE 54 HG12 0.09 -0.03 -0.16 -0.04 1.49 1.36 1ur6A1 ILE 54 HG13 0.15 0.26 0.08 -0.04 1.21 1.65 1ur6A1 ILE 54 HG23 0.19 -0.01 -0.25 -0.04 0.93 0.83 1ur6A1 HIS 55 H 0.13 0.86 0.33 -0.55 8.41 9.18 1ur6A1 HIS 55 HA -0.13 0.29 1.05 -0.75 4.63 5.08 1ur6A1 HIS 55 HB2 -0.09 -0.01 0.06 -0.04 3.26 3.19 1ur6A1 HIS 55 HB3 -0.03 -0.00 0.23 -0.04 3.20 3.35 1ur6A1 HIS 55 HD2 -0.17 -0.01 -0.16 -0.04 6.97 6.59 1ur6A1 HIS 55 HE1 -0.10 -0.06 -0.07 -0.04 7.75 7.48 1ur6A1 PHE 56 H -0.24 0.85 0.43 -0.55 8.34 8.82 1ur6A1 PHE 56 HA -0.07 0.14 0.87 -0.75 4.62 4.81 1ur6A1 PHE 56 HB2 0.25 -0.09 0.19 -0.04 3.15 3.46 1ur6A1 PHE 56 HB3 0.05 -0.02 0.14 -0.04 3.06 3.20 1ur6A1 PHE 56 HD2 -0.22 -0.01 -0.10 -0.04 7.28 6.90 1ur6A1 PHE 56 HE2 -0.58 -0.00 -0.05 -0.04 7.38 6.70 1ur6A1 PHE 56 HZ -1.36 -0.03 -0.01 -0.04 7.32 5.88 1ur6A1 PRO 57 HA -0.34 0.18 0.57 -0.51 4.44 4.34 1ur6A1 PRO 57 HB2 -0.05 -0.20 0.03 -0.04 2.28 2.02 1ur6A1 PRO 57 HB3 -0.11 0.10 0.07 -0.04 2.02 2.04 1ur6A1 PRO 57 HG2 0.02 0.09 -0.17 -0.04 2.03 1.94 1ur6A1 PRO 57 HG3 -0.05 0.16 -0.03 -0.04 2.03 2.06 1ur6A1 PRO 57 HD2 0.17 0.03 -0.04 -0.04 3.68 3.80 1ur6A1 PRO 57 HD3 0.11 0.22 0.24 -0.04 3.65 4.18 1ur6A1 THR 58 H -0.16 0.20 0.11 -0.55 8.28 7.88 1ur6A1 THR 58 HA -0.24 0.11 0.45 -0.75 4.39 3.95 1ur6A1 THR 58 HB -0.04 0.04 0.01 -0.04 4.32 4.28 1ur6A1 THR 58 HG23 -0.02 0.00 0.09 -0.04 1.22 1.26 1ur6A1 ASP 59 H 0.03 0.02 -0.70 -0.55 8.40 7.19 1ur6A1 ASP 59 HA 0.24 0.22 0.75 -0.75 4.63 5.10 1ur6A1 ASP 59 HB2 0.15 0.02 0.07 -0.04 2.71 2.91 1ur6A1 ASP 59 HB3 0.19 0.05 0.02 -0.04 2.70 2.92 1ur6A1 TYR 60 H 0.28 0.24 -0.32 -0.55 8.29 7.94 1ur6A1 TYR 60 HA 0.04 0.10 0.40 -0.75 4.56 4.34 1ur6A1 TYR 60 HB2 0.16 0.03 0.10 -0.04 3.06 3.32 1ur6A1 TYR 60 HB3 0.08 -0.03 0.09 -0.04 2.98 3.08 1ur6A1 TYR 60 HD2 -0.27 0.01 0.03 -0.04 7.15 6.88 1ur6A1 TYR 60 HE2 -0.54 -0.03 -0.10 -0.04 6.85 6.13 1ur6A1 PRO 61 HA -0.60 0.14 0.48 -0.51 4.44 3.95 1ur6A1 PRO 61 HB2 -0.75 0.01 0.15 -0.04 2.28 1.65 1ur6A1 PRO 61 HB3 -0.54 -0.03 0.06 -0.04 2.02 1.47 1ur6A1 PRO 61 HG2 -0.38 0.04 -0.11 -0.04 2.03 1.54 1ur6A1 PRO 61 HG3 -0.12 0.03 0.03 -0.04 2.03 1.93 1ur6A1 PRO 61 HD2 0.19 0.01 -0.25 -0.04 3.68 3.59 1ur6A1 PRO 61 HD3 0.11 0.06 0.05 -0.04 3.65 3.83 1ur6A1 PHE 62 H 0.13 0.32 -0.80 -0.55 8.34 7.44 1ur6A1 PHE 62 HA 0.00 0.03 0.57 -0.75 4.62 4.47 1ur6A1 PHE 62 HB2 0.05 -0.04 -0.09 -0.04 3.15 3.04 1ur6A1 PHE 62 HB3 0.04 -0.05 -0.02 -0.04 3.06 2.99 1ur6A1 PHE 62 HD2 -0.01 -0.07 -0.12 -0.04 7.28 7.04 1ur6A1 PHE 62 HE2 -0.03 -0.05 -0.05 -0.04 7.38 7.21 1ur6A1 PHE 62 HZ -0.03 -0.04 -0.04 -0.04 7.32 7.17 1ur6A1 LYS 63 H 0.30 0.61 0.23 -0.55 8.42 9.01 1ur6A1 LYS 63 HA 0.27 0.18 0.94 -0.75 4.32 4.95 1ur6A1 LYS 63 HB2 0.10 -0.07 -0.00 -0.04 1.87 1.86 1ur6A1 LYS 63 HB3 0.03 0.05 0.00 -0.04 1.79 1.83 1ur6A1 LYS 63 HG2 0.16 -0.07 -0.19 -0.04 1.46 1.32 1ur6A1 LYS 63 HG3 0.06 -0.11 -0.04 -0.04 1.46 1.33 1ur6A1 LYS 63 HD2 0.05 -0.05 0.01 -0.04 1.69 1.65 1ur6A1 LYS 63 HD3 0.13 0.14 0.09 -0.04 1.68 1.99 1ur6A1 LYS 63 HE2 0.05 -0.08 -0.06 -0.04 2.99 2.86 1ur6A1 LYS 63 HE3 0.07 -0.01 -0.01 -0.04 2.99 3.00 1ur6A1 PRO 64 HA -1.74 0.09 0.37 -0.51 4.44 2.65 1ur6A1 PRO 64 HB2 -0.34 -0.04 0.09 -0.04 2.28 1.94 1ur6A1 PRO 64 HB3 -0.71 0.12 0.08 -0.04 2.02 1.47 1ur6A1 PRO 64 HG2 -0.22 -0.06 0.09 -0.04 2.03 1.80 1ur6A1 PRO 64 HG3 -0.67 0.05 -0.08 -0.04 2.03 1.29 1ur6A1 PRO 64 HD2 -0.12 0.02 0.18 -0.04 3.68 3.73 1ur6A1 PRO 64 HD3 -0.01 0.17 0.22 -0.04 3.65 3.99 1ur6A1 PRO 65 HA 0.07 0.06 0.54 -0.51 4.44 4.60 1ur6A1 PRO 65 HB2 0.12 -0.06 -0.08 -0.04 2.28 2.22 1ur6A1 PRO 65 HB3 0.49 -0.01 -0.02 -0.04 2.02 2.44 1ur6A1 PRO 65 HG2 0.01 -0.06 0.06 -0.04 2.03 2.00 1ur6A1 PRO 65 HG3 0.13 0.12 0.14 -0.04 2.03 2.38 1ur6A1 PRO 65 HD2 -0.73 0.01 0.20 -0.04 3.68 3.12 1ur6A1 PRO 65 HD3 -1.20 0.27 0.28 -0.04 3.65 2.96 1ur6A1 LYS 66 H 0.05 0.60 0.31 -0.55 8.42 8.83 1ur6A1 LYS 66 HA 0.00 0.12 0.78 -0.75 4.32 4.47 1ur6A1 LYS 66 HB2 0.09 0.02 0.27 -0.04 1.87 2.21 1ur6A1 LYS 66 HB3 0.06 -0.01 0.05 -0.04 1.79 1.85 1ur6A1 LYS 66 HG2 0.03 -0.06 0.02 -0.04 1.46 1.40 1ur6A1 LYS 66 HG3 -0.02 0.06 -0.03 -0.04 1.46 1.43 1ur6A1 LYS 66 HD2 -0.03 0.06 0.12 -0.04 1.69 1.80 1ur6A1 LYS 66 HD3 -0.01 -0.07 0.02 -0.04 1.68 1.57 1ur6A1 LYS 66 HE2 -0.04 -0.11 -0.01 -0.04 2.99 2.79 1ur6A1 LYS 66 HE3 -0.02 -0.07 -0.01 -0.04 2.99 2.86 1ur6A1 VAL 67 H 0.03 0.26 0.19 -0.55 8.24 8.18 1ur6A1 VAL 67 HA 0.08 -0.01 0.65 -0.75 4.13 4.09 1ur6A1 VAL 67 HB 0.09 0.17 0.15 -0.04 2.12 2.48 1ur6A1 VAL 67 HG13 0.09 -0.02 -0.20 -0.04 0.97 0.80 1ur6A1 VAL 67 HG23 0.06 0.01 -0.05 -0.04 0.95 0.93 1ur6A1 ALA 68 H 0.08 0.52 0.13 -0.55 8.40 8.58 1ur6A1 ALA 68 HA 0.12 0.28 0.94 -0.75 4.34 4.92 1ur6A1 ALA 68 HB3 0.10 0.00 0.03 -0.04 1.41 1.51 1ur6A1 PHE 69 H 0.29 0.54 0.18 -0.55 8.34 8.79 1ur6A1 PHE 69 HA 0.07 -0.13 0.55 -0.75 4.62 4.36 1ur6A1 PHE 69 HB2 0.02 0.00 0.05 -0.04 3.15 3.19 1ur6A1 PHE 69 HB3 0.05 0.11 -0.15 -0.04 3.06 3.03 1ur6A1 PHE 69 HD2 0.05 0.10 -0.04 -0.04 7.28 7.34 1ur6A1 PHE 69 HE2 0.01 -0.02 -0.16 -0.04 7.38 7.17 1ur6A1 PHE 69 HZ -0.05 -0.00 -0.17 -0.04 7.32 7.07 1ur6A1 THR 70 H 0.04 0.34 0.33 -0.55 8.28 8.44 1ur6A1 THR 70 HA 0.12 0.16 0.71 -0.75 4.39 4.62 1ur6A1 THR 70 HB 0.18 0.00 0.01 -0.04 4.32 4.47 1ur6A1 THR 70 HG23 0.00 -0.00 0.02 -0.04 1.22 1.19 1ur6A1 THR 71 H 0.33 0.45 0.23 -0.55 8.28 8.75 1ur6A1 THR 71 HA 0.37 0.09 0.68 -0.75 4.39 4.78 1ur6A1 THR 71 HB 0.55 -0.02 0.19 -0.04 4.32 4.99 1ur6A1 THR 71 HG23 0.54 0.07 0.02 -0.04 1.22 1.80 1ur6A1 ARG 72 H 0.39 0.15 0.15 -0.55 8.46 8.60 1ur6A1 ARG 72 HA 0.09 0.08 0.37 -0.75 4.34 4.13 1ur6A1 ARG 72 HB2 0.22 0.11 0.14 -0.04 1.90 2.33 1ur6A1 ARG 72 HB3 0.13 -0.05 0.20 -0.04 1.80 2.04 1ur6A1 ARG 72 HG2 0.18 -0.05 -0.22 -0.04 1.67 1.54 1ur6A1 ARG 72 HG3 0.01 -0.00 0.04 -0.04 1.67 1.68 1ur6A1 ARG 72 HD2 0.52 -0.02 0.02 -0.04 3.22 3.69 1ur6A1 ARG 72 HD3 0.22 -0.11 -0.01 -0.04 3.22 3.28 1ur6A1 ILE 73 H -0.10 0.25 0.20 -0.55 8.25 8.05 1ur6A1 ILE 73 HA 0.09 0.16 0.81 -0.75 4.18 4.49 1ur6A1 ILE 73 HB -0.45 0.05 -0.12 -0.04 1.89 1.33 1ur6A1 ILE 73 HD13 -0.76 0.01 -0.13 -0.04 0.88 -0.04 1ur6A1 ILE 73 HG12 -0.08 -0.01 -0.41 -0.04 1.49 0.95 1ur6A1 ILE 73 HG13 -0.25 -0.03 -0.04 -0.04 1.21 0.85 1ur6A1 ILE 73 HG23 -0.56 0.01 -0.05 -0.04 0.93 0.30 1ur6A1 TYR 74 H 0.13 0.17 0.02 -0.55 8.29 8.06 1ur6A1 TYR 74 HA -0.43 0.08 0.52 -0.75 4.56 3.97 1ur6A1 TYR 74 HB2 -0.54 -0.00 0.12 -0.04 3.06 2.60 1ur6A1 TYR 74 HB3 -0.10 0.01 0.22 -0.04 2.98 3.07 1ur6A1 TYR 74 HD2 -1.16 0.03 -0.10 -0.04 7.15 5.88 1ur6A1 TYR 74 HE2 -0.41 -0.01 -0.04 -0.04 6.85 6.34 1ur6A1 HIS 75 H -0.19 0.55 0.20 -0.55 8.41 8.42 1ur6A1 HIS 75 HA 0.15 0.25 0.88 -0.75 4.63 5.16 1ur6A1 HIS 75 HB2 -0.26 0.04 -0.23 -0.04 3.26 2.78 1ur6A1 HIS 75 HB3 -0.31 0.00 0.03 -0.04 3.20 2.88 1ur6A1 HIS 75 HD2 -0.20 0.05 0.04 -0.04 6.97 6.81 1ur6A1 HIS 75 HE1 -0.17 0.00 -0.12 -0.04 7.75 7.42 1ur6A1 PRO 76 HA -0.29 -0.09 0.03 -0.51 4.44 3.58 1ur6A1 PRO 76 HB2 -0.65 0.06 -0.08 -0.04 2.28 1.57 1ur6A1 PRO 76 HB3 -0.38 0.05 -0.07 -0.04 2.02 1.58 1ur6A1 PRO 76 HG2 -1.05 0.04 0.03 -0.04 2.03 1.01 1ur6A1 PRO 76 HG3 -0.58 0.10 0.07 -0.04 2.03 1.58 1ur6A1 PRO 76 HD2 -0.58 0.15 0.18 -0.04 3.68 3.38 1ur6A1 PRO 76 HD3 -0.06 0.20 0.11 -0.04 3.65 3.86 1ur6A1 ASN 77 H -0.89 0.08 -0.60 -0.55 8.53 6.58 1ur6A1 ASN 77 HA -0.18 0.21 0.91 -0.75 4.76 4.96 1ur6A1 ASN 77 HB2 -0.02 0.02 0.01 -0.04 2.88 2.85 1ur6A1 ASN 77 HB3 -0.07 0.01 0.18 -0.04 2.79 2.87 1ur6A1 ASN 77 HD21 -0.13 0.09 -0.00 -0.04 7.03 6.94 1ur6A1 ASN 77 HD22 -0.17 0.29 0.01 -0.04 7.74 7.82 1ur6A1 ILE 78 H -0.19 0.68 -0.23 -0.55 8.25 7.97 1ur6A1 ILE 78 HA -0.10 0.26 0.89 -0.75 4.18 4.48 1ur6A1 ILE 78 HB -0.21 -0.03 0.13 -0.04 1.89 1.74 1ur6A1 ILE 78 HD13 -0.92 -0.00 -0.14 -0.04 0.88 -0.22 1ur6A1 ILE 78 HG12 -0.21 0.02 -0.09 -0.04 1.49 1.17 1ur6A1 ILE 78 HG13 0.14 -0.10 -0.49 -0.04 1.21 0.71 1ur6A1 ILE 78 HG23 -0.51 0.00 -0.18 -0.04 0.93 0.21 1ur6A1 ASN 79 H -0.09 0.66 0.18 -0.55 8.53 8.73 1ur6A1 ASN 79 HA -0.18 0.09 0.50 -0.75 4.76 4.42 1ur6A1 ASN 79 HB2 -0.05 -0.02 0.25 -0.04 2.88 3.01 1ur6A1 ASN 79 HB3 -0.07 -0.10 0.15 -0.04 2.79 2.72 1ur6A1 ASN 79 HD21 -0.14 -0.00 0.14 -0.04 7.03 6.99 1ur6A1 ASN 79 HD22 -0.10 0.19 0.16 -0.04 7.74 7.95 1ur6A1 SER 80 H -0.17 0.11 0.20 -0.55 8.46 8.05 1ur6A1 SER 80 HA -0.13 0.18 0.31 -0.75 4.49 4.09 1ur6A1 SER 80 HB2 -0.05 -0.00 -0.00 -0.04 3.95 3.85 1ur6A1 SER 80 HB3 -0.08 0.07 0.08 -0.04 3.93 3.95 1ur6A1 ASN 81 H -0.03 -0.07 -0.38 -0.55 8.53 7.51 1ur6A1 ASN 81 HA 0.04 0.19 0.53 -0.75 4.76 4.76 1ur6A1 ASN 81 HB2 0.03 0.07 0.09 -0.04 2.88 3.03 1ur6A1 ASN 81 HB3 0.01 -0.03 0.05 -0.04 2.79 2.77 1ur6A1 ASN 81 HD21 0.02 0.10 -0.17 -0.04 7.03 6.95 1ur6A1 ASN 81 HD22 0.01 -0.03 -0.09 -0.04 7.74 7.58 1ur6A1 GLY 82 H 0.01 0.46 -0.42 -0.55 8.43 7.94 1ur6A1 GLY 82 HA2 0.12 0.38 0.81 -0.51 4.01 4.81 1ur6A1 GLY 82 HA3 0.15 0.05 0.18 -0.51 4.01 3.88 1ur6A1 SER 83 H 0.01 -0.08 -0.09 -0.55 8.46 7.75 1ur6A1 SER 83 HA 0.04 0.18 0.51 -0.75 4.49 4.46 1ur6A1 SER 83 HB2 -0.02 -0.18 0.21 -0.04 3.95 3.92 1ur6A1 SER 83 HB3 -0.01 0.02 0.03 -0.04 3.93 3.94 1ur6A1 ILE 84 H 0.07 0.43 0.29 -0.55 8.25 8.49 1ur6A1 ILE 84 HA 0.01 0.27 0.96 -0.75 4.18 4.67 1ur6A1 ILE 84 HB 0.08 0.01 -0.05 -0.04 1.89 1.89 1ur6A1 ILE 84 HD13 0.03 0.01 -0.09 -0.04 0.88 0.79 1ur6A1 ILE 84 HG12 0.23 -0.05 -0.14 -0.04 1.49 1.49 1ur6A1 ILE 84 HG13 0.10 -0.07 -0.43 -0.04 1.21 0.77 1ur6A1 ILE 84 HG23 0.31 0.05 -0.05 -0.04 0.93 1.20 1ur6A1 CYS 85 H 0.00 0.28 0.13 -0.55 8.50 8.37 1ur6A1 CYS 85 HA 0.01 0.18 1.00 -0.75 4.58 5.01 1ur6A1 CYS 85 HB2 -0.01 0.03 -0.09 -0.04 2.97 2.86 1ur6A1 CYS 85 HB3 -0.01 0.03 0.01 -0.04 2.97 2.97 1ur6A1 LEU 86 H -0.01 0.20 0.10 -0.55 8.37 8.12 1ur6A1 LEU 86 HA 0.02 0.18 0.70 -0.75 4.35 4.50 1ur6A1 LEU 86 HB2 -0.00 0.05 0.10 -0.04 1.64 1.75 1ur6A1 LEU 86 HB3 0.03 -0.12 -0.03 -0.04 1.64 1.48 1ur6A1 LEU 86 HG 0.05 0.07 -0.00 -0.04 1.64 1.71 1ur6A1 LEU 86 HD13 0.04 0.01 -0.16 -0.04 0.93 0.79 1ur6A1 LEU 86 HD23 0.05 0.00 -0.17 -0.04 0.89 0.73 1ur6A1 ASP 87 H 0.02 0.22 0.15 -0.55 8.40 8.24 1ur6A1 ASP 87 HA 0.01 0.12 0.36 -0.75 4.63 4.37 1ur6A1 ASP 87 HB2 0.01 0.07 0.13 -0.04 2.71 2.88 1ur6A1 ASP 87 HB3 0.02 -0.04 0.12 -0.04 2.70 2.76 1ur6A1 ILE 88 H 0.04 0.07 -0.09 -0.55 8.25 7.72 1ur6A1 ILE 88 HA 0.06 0.16 0.43 -0.75 4.18 4.08 1ur6A1 ILE 88 HB 0.11 0.03 0.08 -0.04 1.89 2.07 1ur6A1 ILE 88 HD13 0.12 0.01 -0.12 -0.04 0.88 0.84 1ur6A1 ILE 88 HG12 0.07 -0.06 -0.00 -0.04 1.49 1.45 1ur6A1 ILE 88 HG13 0.11 0.06 -0.26 -0.04 1.21 1.08 1ur6A1 ILE 88 HG23 0.05 -0.00 0.01 -0.04 0.93 0.94 1ur6A1 LEU 89 H 0.03 0.07 -0.80 -0.55 8.37 7.12 1ur6A1 LEU 89 HA -0.02 0.21 0.68 -0.75 4.35 4.47 1ur6A1 LEU 89 HB2 -0.05 -0.13 0.04 -0.04 1.64 1.46 1ur6A1 LEU 89 HB3 -0.17 0.00 0.08 -0.04 1.64 1.52 1ur6A1 LEU 89 HG -0.55 0.05 -0.00 -0.04 1.64 1.09 1ur6A1 LEU 89 HD13 0.10 -0.02 -0.20 -0.04 0.93 0.77 1ur6A1 LEU 89 HD23 -0.23 0.01 0.04 -0.04 0.89 0.67 1ur6A1 ARG 90 H 0.01 0.25 -0.36 -0.55 8.46 7.81 1ur6A1 ARG 90 HA -0.03 -0.02 0.72 -0.75 4.34 4.26 1ur6A1 ARG 90 HB2 -0.00 0.04 0.06 -0.04 1.90 1.95 1ur6A1 ARG 90 HB3 0.01 0.11 0.11 -0.04 1.80 1.98 1ur6A1 ARG 90 HG2 -0.00 -0.03 -0.07 -0.04 1.67 1.53 1ur6A1 ARG 90 HG3 -0.01 -0.05 0.02 -0.04 1.67 1.59 1ur6A1 ARG 90 HD2 0.00 0.01 -0.05 -0.04 3.22 3.14 1ur6A1 ARG 90 HD3 -0.00 -0.04 -0.04 -0.04 3.22 3.09 1ur6A1 SER 91 H -0.01 0.05 0.16 -0.55 8.46 8.12 1ur6A1 SER 91 HA 0.01 -0.07 0.34 -0.75 4.49 4.02 1ur6A1 SER 91 HB2 0.03 0.27 0.15 -0.04 3.95 4.35 1ur6A1 SER 91 HB3 0.02 -0.07 0.14 -0.04 3.93 3.98 1ur6A1 GLN 92 H -0.00 -0.02 -0.04 -0.55 8.47 7.87 1ur6A1 GLN 92 HA 0.03 0.00 0.27 -0.75 4.36 3.91 1ur6A1 GLN 92 HB2 0.07 0.06 -0.39 -0.04 2.15 1.85 1ur6A1 GLN 92 HB3 0.16 0.00 0.23 -0.04 2.02 2.37 1ur6A1 GLN 92 HG2 0.13 0.05 0.11 -0.04 2.40 2.65 1ur6A1 GLN 92 HG3 0.05 -0.08 0.00 -0.04 2.39 2.32 1ur6A1 GLN 92 HE21 0.08 -0.06 0.04 -0.04 6.97 6.99 1ur6A1 GLN 92 HE22 0.15 0.11 0.09 -0.04 7.69 8.00 1ur6A1 TRP 93 H 0.41 0.23 0.18 -0.55 7.97 8.24 1ur6A1 TRP 93 HA -0.01 0.13 0.35 -0.75 4.62 4.34 1ur6A1 TRP 93 HB2 -0.03 -0.11 0.11 -0.04 3.23 3.16 1ur6A1 TRP 93 HB3 -0.01 0.22 -0.20 -0.04 3.23 3.20 1ur6A1 TRP 93 HD1 -0.01 -0.13 -0.21 -0.04 7.22 6.83 1ur6A1 TRP 93 HE1 -0.03 0.08 -0.80 -0.04 10.20 9.40 1ur6A1 TRP 93 HE3 -0.05 -0.04 -0.12 -0.04 7.59 7.35 1ur6A1 TRP 93 HZ2 -0.20 0.15 -0.11 -0.04 7.44 7.23 1ur6A1 TRP 93 HZ3 -0.09 -0.11 -0.08 -0.04 7.13 6.81 1ur6A1 TRP 93 HH2 -0.26 -0.02 0.03 -0.04 7.19 6.90 1ur6A1 SER 94 H -0.08 0.14 0.05 -0.55 8.46 8.02 1ur6A1 SER 94 HA -0.16 0.16 0.74 -0.75 4.49 4.46 1ur6A1 SER 94 HB2 -0.29 -0.02 0.06 -0.04 3.95 3.65 1ur6A1 SER 94 HB3 -0.22 -0.01 -0.01 -0.04 3.93 3.65 1ur6A1 PRO 95 HA -0.12 0.16 0.31 -0.51 4.44 4.29 1ur6A1 PRO 95 HB2 -0.20 -0.21 0.17 -0.04 2.28 2.00 1ur6A1 PRO 95 HB3 0.07 0.04 0.16 -0.04 2.02 2.25 1ur6A1 PRO 95 HG2 -0.07 -0.02 0.10 -0.04 2.03 2.01 1ur6A1 PRO 95 HG3 0.02 0.04 0.14 -0.04 2.03 2.19 1ur6A1 PRO 95 HD2 -0.13 0.01 0.27 -0.04 3.68 3.79 1ur6A1 PRO 95 HD3 -0.05 0.24 0.27 -0.04 3.65 4.07 1ur6A1 ALA 96 H -0.42 0.01 -0.02 -0.55 8.40 7.44 1ur6A1 ALA 96 HA -0.67 0.14 0.78 -0.75 4.34 3.84 1ur6A1 ALA 96 HB3 -0.48 -0.01 0.10 -0.04 1.41 0.99 1ur6A1 LEU 97 H -0.84 0.33 0.10 -0.55 8.37 7.41 1ur6A1 LEU 97 HA -0.35 0.09 0.90 -0.75 4.35 4.23 1ur6A1 LEU 97 HB2 -0.70 0.12 -0.13 -0.04 1.64 0.89 1ur6A1 LEU 97 HB3 -0.87 0.05 0.01 -0.04 1.64 0.80 1ur6A1 LEU 97 HG -0.05 0.09 -0.17 -0.04 1.64 1.48 1ur6A1 LEU 97 HD13 -0.13 -0.03 0.05 -0.04 0.93 0.78 1ur6A1 LEU 97 HD23 0.17 -0.01 -0.11 -0.04 0.89 0.91 1ur6A1 THR 98 H -0.16 0.15 0.10 -0.55 8.28 7.82 1ur6A1 THR 98 HA -0.13 0.09 0.45 -0.75 4.39 4.05 1ur6A1 THR 98 HB -0.07 0.11 0.13 -0.04 4.32 4.44 1ur6A1 THR 98 HG23 -0.04 -0.05 0.07 -0.04 1.22 1.16 1ur6A1 ILE 99 H -0.06 0.19 0.18 -0.55 8.25 8.01 1ur6A1 ILE 99 HA 0.00 0.16 0.39 -0.75 4.18 3.98 1ur6A1 ILE 99 HB -0.27 0.05 0.11 -0.04 1.89 1.74 1ur6A1 ILE 99 HD13 -0.05 0.02 0.00 -0.04 0.88 0.81 1ur6A1 ILE 99 HG12 -0.95 0.06 -0.03 -0.04 1.49 0.52 1ur6A1 ILE 99 HG13 -0.09 -0.06 0.01 -0.04 1.21 1.02 1ur6A1 ILE 99 HG23 -0.22 0.01 -0.11 -0.04 0.93 0.56 1ur6A1 SER 100 H 0.02 0.04 -0.36 -0.55 8.46 7.61 1ur6A1 SER 100 HA 0.09 0.14 0.34 -0.75 4.49 4.31 1ur6A1 SER 100 HB2 0.03 -0.01 -0.00 -0.04 3.95 3.93 1ur6A1 SER 100 HB3 0.06 0.10 0.05 -0.04 3.93 4.09 1ur6A1 LYS 101 H 0.02 0.23 -0.28 -0.55 8.42 7.83 1ur6A1 LYS 101 HA 0.04 0.07 0.36 -0.75 4.32 4.03 1ur6A1 LYS 101 HB2 0.00 -0.05 0.07 -0.04 1.87 1.85 1ur6A1 LYS 101 HB3 0.04 0.12 -0.01 -0.04 1.79 1.90 1ur6A1 LYS 101 HG2 0.01 0.03 -0.03 -0.04 1.46 1.43 1ur6A1 LYS 101 HG3 0.04 -0.01 -0.06 -0.04 1.46 1.39 1ur6A1 LYS 101 HD2 0.02 -0.02 0.02 -0.04 1.69 1.68 1ur6A1 LYS 101 HD3 0.00 -0.01 0.00 -0.04 1.68 1.63 1ur6A1 LYS 101 HE2 0.01 0.00 -0.01 -0.04 2.99 2.95 1ur6A1 LYS 101 HE3 0.01 0.02 -0.01 -0.04 2.99 2.97 1ur6A1 VAL 102 H 0.08 0.24 -0.32 -0.55 8.24 7.68 1ur6A1 VAL 102 HA 0.10 0.03 0.37 -0.75 4.13 3.88 1ur6A1 VAL 102 HB 0.08 0.09 0.12 -0.04 2.12 2.37 1ur6A1 VAL 102 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.89 1ur6A1 VAL 102 HG23 0.22 0.04 -0.05 -0.04 0.95 1.13 1ur6A1 LEU 103 H 0.09 0.68 -0.09 -0.55 8.37 8.50 1ur6A1 LEU 103 HA 0.10 0.05 0.39 -0.75 4.35 4.14 1ur6A1 LEU 103 HB2 0.12 0.06 0.11 -0.04 1.64 1.90 1ur6A1 LEU 103 HB3 0.13 -0.01 -0.02 -0.04 1.64 1.70 1ur6A1 LEU 103 HG 0.14 0.13 -0.01 -0.04 1.64 1.87 1ur6A1 LEU 103 HD13 0.43 -0.01 -0.15 -0.04 0.93 1.15 1ur6A1 LEU 103 HD23 0.18 -0.01 -0.09 -0.04 0.89 0.93 1ur6A1 LEU 104 H 0.07 0.62 -0.13 -0.55 8.37 8.38 1ur6A1 LEU 104 HA 0.05 0.07 0.45 -0.75 4.35 4.17 1ur6A1 LEU 104 HB2 0.05 0.07 0.16 -0.04 1.64 1.88 1ur6A1 LEU 104 HB3 0.04 -0.05 0.05 -0.04 1.64 1.63 1ur6A1 LEU 104 HG 0.06 0.13 0.11 -0.04 1.64 1.90 1ur6A1 LEU 104 HD13 0.03 -0.04 -0.07 -0.04 0.93 0.81 1ur6A1 LEU 104 HD23 0.04 -0.02 0.11 -0.04 0.89 0.97 1ur6A1 SER 105 H 0.06 0.38 -0.53 -0.55 8.46 7.82 1ur6A1 SER 105 HA 0.04 0.02 0.44 -0.75 4.49 4.23 1ur6A1 SER 105 HB2 0.06 0.25 0.13 -0.04 3.95 4.35 1ur6A1 SER 105 HB3 0.04 -0.14 0.07 -0.04 3.93 3.86 1ur6A1 ILE 106 H 0.05 0.37 -0.33 -0.55 8.25 7.79 1ur6A1 ILE 106 HA 0.01 0.05 0.39 -0.75 4.18 3.87 1ur6A1 ILE 106 HB 0.07 0.14 0.04 -0.04 1.89 2.10 1ur6A1 ILE 106 HD13 0.15 -0.02 -0.09 -0.04 0.88 0.88 1ur6A1 ILE 106 HG12 0.09 -0.06 -0.08 -0.04 1.49 1.40 1ur6A1 ILE 106 HG13 0.08 0.18 0.11 -0.04 1.21 1.54 1ur6A1 ILE 106 HG23 0.06 -0.01 -0.12 -0.04 0.93 0.82 1ur6A1 CYS 107 H 0.03 0.32 -0.24 -0.55 8.50 8.07 1ur6A1 CYS 107 HA -0.02 0.08 0.40 -0.75 4.58 4.29 1ur6A1 CYS 107 HB2 0.03 0.13 0.19 -0.04 2.97 3.27 1ur6A1 CYS 107 HB3 0.02 -0.04 0.04 -0.04 2.97 2.94 1ur6A1 SER 108 H 0.02 0.54 -0.15 -0.55 8.46 8.32 1ur6A1 SER 108 HA 0.02 0.01 0.42 -0.75 4.49 4.19 1ur6A1 SER 108 HB2 0.02 0.09 0.07 -0.04 3.95 4.09 1ur6A1 SER 108 HB3 0.02 -0.03 0.09 -0.04 3.93 3.97 1ur6A1 LEU 109 H -0.01 0.22 -0.66 -0.55 8.37 7.37 1ur6A1 LEU 109 HA 0.02 0.14 0.42 -0.75 4.35 4.18 1ur6A1 LEU 109 HB2 0.02 0.06 0.08 -0.04 1.64 1.76 1ur6A1 LEU 109 HB3 -0.02 0.10 0.01 -0.04 1.64 1.69 1ur6A1 LEU 109 HG 0.26 -0.07 0.00 -0.04 1.64 1.79 1ur6A1 LEU 109 HD13 -0.01 -0.00 0.03 -0.04 0.93 0.91 1ur6A1 LEU 109 HD23 0.04 -0.02 -0.01 -0.04 0.89 0.87 1ur6A1 LEU 110 H -0.06 0.26 -0.60 -0.55 8.37 7.42 1ur6A1 LEU 110 HA -0.32 0.03 0.50 -0.75 4.35 3.80 1ur6A1 LEU 110 HB2 -0.13 0.13 0.19 -0.04 1.64 1.78 1ur6A1 LEU 110 HB3 -0.08 -0.08 -0.03 -0.04 1.64 1.41 1ur6A1 LEU 110 HG -0.57 -0.08 -0.03 -0.04 1.64 0.92 1ur6A1 LEU 110 HD13 -0.80 0.02 -0.14 -0.04 0.93 -0.03 1ur6A1 LEU 110 HD23 -0.12 -0.00 -0.16 -0.04 0.89 0.57 1ur6A1 CYS 111 H 0.02 0.29 -0.26 -0.55 8.50 8.00 1ur6A1 CYS 111 HA 0.11 -0.08 0.60 -0.75 4.58 4.45 1ur6A1 CYS 111 HB2 0.04 0.14 0.19 -0.04 2.97 3.31 1ur6A1 CYS 111 HB3 0.06 -0.05 0.05 -0.04 2.97 2.99 1ur6A1 ASP 112 H 0.17 0.13 0.08 -0.55 8.40 8.23 1ur6A1 ASP 112 HA 0.16 -0.04 0.35 -0.75 4.63 4.35 1ur6A1 ASP 112 HB2 0.12 -0.13 -0.10 -0.04 2.71 2.56 1ur6A1 ASP 112 HB3 0.09 0.18 0.20 -0.04 2.70 3.13 1ur6A1 PRO 113 HA -0.11 0.27 0.27 -0.51 4.44 4.36 1ur6A1 PRO 113 HB2 -1.07 0.01 -0.12 -0.04 2.28 1.06 1ur6A1 PRO 113 HB3 -0.72 -0.07 0.09 -0.04 2.02 1.29 1ur6A1 PRO 113 HG2 -0.53 -0.03 0.06 -0.04 2.03 1.49 1ur6A1 PRO 113 HG3 0.03 0.14 0.07 -0.04 2.03 2.23 1ur6A1 PRO 113 HD2 -0.25 0.04 0.10 -0.04 3.68 3.53 1ur6A1 PRO 113 HD3 0.18 0.07 0.14 -0.04 3.65 4.00 1ur6A1 ASN 114 H -0.28 0.11 0.10 -0.55 8.53 7.91 1ur6A1 ASN 114 HA -0.02 0.25 0.83 -0.75 4.76 5.06 1ur6A1 ASN 114 HB2 -0.05 0.04 0.07 -0.04 2.88 2.89 1ur6A1 ASN 114 HB3 -0.08 0.04 0.07 -0.04 2.79 2.78 1ur6A1 ASN 114 HD21 -0.00 0.06 -0.00 -0.04 7.03 7.05 1ur6A1 ASN 114 HD22 0.01 -0.04 0.02 -0.04 7.74 7.68 1ur6A1 PRO 115 HA 0.21 0.11 0.33 -0.51 4.44 4.58 1ur6A1 PRO 115 HB2 0.04 -0.02 -0.06 -0.04 2.28 2.21 1ur6A1 PRO 115 HB3 0.06 0.03 0.08 -0.04 2.02 2.15 1ur6A1 PRO 115 HG2 0.07 0.01 0.05 -0.04 2.03 2.11 1ur6A1 PRO 115 HG3 0.24 0.09 0.00 -0.04 2.03 2.33 1ur6A1 PRO 115 HD2 0.06 0.04 0.17 -0.04 3.68 3.91 1ur6A1 PRO 115 HD3 0.15 0.30 0.25 -0.04 3.65 4.32 1ur6A1 ASP 116 H -0.01 0.03 -0.49 -0.55 8.40 7.39 1ur6A1 ASP 116 HA -0.01 0.00 0.49 -0.75 4.63 4.35 1ur6A1 ASP 116 HB2 -0.01 -0.04 0.04 -0.04 2.71 2.66 1ur6A1 ASP 116 HB3 -0.03 0.01 0.04 -0.04 2.70 2.68 1ur6A1 ASP 117 H -0.03 0.08 0.21 -0.55 8.40 8.11 1ur6A1 ASP 117 HA -0.07 0.17 0.39 -0.75 4.63 4.36 1ur6A1 ASP 117 HB2 -0.05 -0.06 -0.11 -0.04 2.71 2.44 1ur6A1 ASP 117 HB3 -0.04 -0.00 0.12 -0.04 2.70 2.74 1ur6A1 PRO 118 HA -0.04 0.19 0.57 -0.51 4.44 4.65 1ur6A1 PRO 118 HB2 -0.04 -0.31 0.20 -0.04 2.28 2.08 1ur6A1 PRO 118 HB3 -0.05 0.13 0.07 -0.04 2.02 2.13 1ur6A1 PRO 118 HG2 -0.08 -0.15 0.05 -0.04 2.03 1.80 1ur6A1 PRO 118 HG3 -0.09 0.15 0.08 -0.04 2.03 2.12 1ur6A1 PRO 118 HD2 -0.08 0.09 -0.14 -0.04 3.68 3.50 1ur6A1 PRO 118 HD3 -0.10 0.32 0.24 -0.04 3.65 4.07 1ur6A1 LEU 119 H -0.04 0.11 0.08 -0.55 8.37 7.97 1ur6A1 LEU 119 HA -0.03 0.13 0.44 -0.75 4.35 4.14 1ur6A1 LEU 119 HB2 -0.02 0.04 0.10 -0.04 1.64 1.72 1ur6A1 LEU 119 HB3 -0.04 -0.12 0.19 -0.04 1.64 1.63 1ur6A1 LEU 119 HG -0.03 0.01 -0.26 -0.04 1.64 1.32 1ur6A1 LEU 119 HD13 -0.01 0.02 0.02 -0.04 0.93 0.91 1ur6A1 LEU 119 HD23 -0.02 -0.01 -0.00 -0.04 0.89 0.81 1ur6A1 VAL 120 H -0.06 0.07 0.02 -0.55 8.24 7.72 1ur6A1 VAL 120 HA -0.04 0.31 0.97 -0.75 4.13 4.61 1ur6A1 VAL 120 HB -0.09 -0.07 0.15 -0.04 2.12 2.06 1ur6A1 VAL 120 HG13 -0.05 -0.02 0.04 -0.04 0.97 0.90 1ur6A1 VAL 120 HG23 -0.05 0.01 -0.01 -0.04 0.95 0.86 1ur6A1 PRO 121 HA -0.06 0.12 0.35 -0.51 4.44 4.35 1ur6A1 PRO 121 HB2 -0.03 0.01 -0.03 -0.04 2.28 2.19 1ur6A1 PRO 121 HB3 -0.03 0.12 0.05 -0.04 2.02 2.12 1ur6A1 PRO 121 HG2 -0.03 -0.03 0.06 -0.04 2.03 2.00 1ur6A1 PRO 121 HG3 -0.02 0.11 0.05 -0.04 2.03 2.13 1ur6A1 PRO 121 HD2 -0.04 0.05 0.25 -0.04 3.68 3.90 1ur6A1 PRO 121 HD3 -0.03 0.40 0.07 -0.04 3.65 4.05 1ur6A1 GLU 122 H -0.05 0.14 -0.23 -0.55 8.60 7.91 1ur6A1 GLU 122 HA -0.03 0.06 0.31 -0.75 4.29 3.88 1ur6A1 GLU 122 HB2 -0.04 0.06 -0.02 -0.04 2.09 2.05 1ur6A1 GLU 122 HB3 -0.04 0.04 0.08 -0.04 1.99 2.03 1ur6A1 GLU 122 HG2 -0.08 -0.04 -0.04 -0.04 2.34 2.13 1ur6A1 GLU 122 HG3 -0.14 -0.14 0.02 -0.04 2.34 2.04 1ur6A1 ILE 123 H -0.13 0.18 -0.20 -0.55 8.25 7.55 1ur6A1 ILE 123 HA -0.06 0.05 0.33 -0.75 4.18 3.74 1ur6A1 ILE 123 HB -0.24 -0.01 -0.17 -0.04 1.89 1.42 1ur6A1 ILE 123 HD13 -0.25 0.03 -0.16 -0.04 0.88 0.46 1ur6A1 ILE 123 HG12 -0.18 -0.12 0.03 -0.04 1.49 1.18 1ur6A1 ILE 123 HG13 -0.18 0.23 0.02 -0.04 1.21 1.23 1ur6A1 ILE 123 HG23 -0.51 0.00 -0.06 -0.04 0.93 0.32 1ur6A1 ALA 124 H -0.09 0.23 -0.25 -0.55 8.40 7.74 1ur6A1 ALA 124 HA -0.09 0.11 0.63 -0.75 4.34 4.24 1ur6A1 ALA 124 HB3 -0.07 0.10 -0.02 -0.04 1.41 1.38 1ur6A1 ARG 125 H -0.03 0.67 0.02 -0.55 8.46 8.57 1ur6A1 ARG 125 HA -0.01 0.08 0.44 -0.75 4.34 4.09 1ur6A1 ARG 125 HB2 -0.01 0.05 0.08 -0.04 1.90 1.97 1ur6A1 ARG 125 HB3 -0.01 -0.03 -0.01 -0.04 1.80 1.70 1ur6A1 ARG 125 HG2 -0.03 0.17 -0.07 -0.04 1.67 1.70 1ur6A1 ARG 125 HG3 -0.02 -0.07 -0.13 -0.04 1.67 1.41 1ur6A1 ARG 125 HD2 -0.02 -0.02 -0.01 -0.04 3.22 3.13 1ur6A1 ARG 125 HD3 -0.02 0.03 0.01 -0.04 3.22 3.20 1ur6A1 ILE 126 H 0.01 0.55 -0.09 -0.55 8.25 8.17 1ur6A1 ILE 126 HA 0.02 0.01 0.41 -0.75 4.18 3.87 1ur6A1 ILE 126 HB 0.09 -0.04 -0.04 -0.04 1.89 1.85 1ur6A1 ILE 126 HD13 0.23 -0.02 -0.05 -0.04 0.88 0.99 1ur6A1 ILE 126 HG12 0.04 0.13 0.14 -0.04 1.49 1.76 1ur6A1 ILE 126 HG13 0.10 0.08 -0.05 -0.04 1.21 1.29 1ur6A1 ILE 126 HG23 0.04 0.02 0.02 -0.04 0.93 0.97 1ur6A1 TYR 127 H 0.06 0.23 -0.46 -0.55 8.29 7.57 1ur6A1 TYR 127 HA -0.05 0.07 0.35 -0.75 4.56 4.17 1ur6A1 TYR 127 HB2 -0.62 -0.02 0.08 -0.04 3.06 2.45 1ur6A1 TYR 127 HB3 -0.25 0.12 0.13 -0.04 2.98 2.94 1ur6A1 TYR 127 HD2 -0.30 0.00 -0.12 -0.04 7.15 6.69 1ur6A1 TYR 127 HE2 -0.03 -0.06 -0.18 -0.04 6.85 6.55 1ur6A1 LYS 128 H 0.00 0.51 -0.19 -0.55 8.42 8.18 1ur6A1 LYS 128 HA -0.30 0.02 0.35 -0.75 4.32 3.63 1ur6A1 LYS 128 HB2 -0.01 0.03 0.14 -0.04 1.87 1.99 1ur6A1 LYS 128 HB3 -0.03 0.04 0.18 -0.04 1.79 1.94 1ur6A1 LYS 128 HG2 -0.03 -0.06 -0.05 -0.04 1.46 1.28 1ur6A1 LYS 128 HG3 -0.07 -0.00 -0.08 -0.04 1.46 1.27 1ur6A1 LYS 128 HD2 -0.05 -0.01 0.04 -0.04 1.69 1.63 1ur6A1 LYS 128 HD3 -0.01 0.04 0.01 -0.04 1.68 1.67 1ur6A1 LYS 128 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1ur6A1 LYS 128 HE3 -0.03 -0.01 -0.00 -0.04 2.99 2.90 1ur6A1 THR 129 H -0.06 0.38 -0.36 -0.55 8.28 7.70 1ur6A1 THR 129 HA -0.05 0.05 0.57 -0.75 4.39 4.20 1ur6A1 THR 129 HB -0.02 -0.09 -0.00 -0.04 4.32 4.17 1ur6A1 THR 129 HG23 -0.02 -0.02 0.00 -0.04 1.22 1.14 1ur6A1 ASP 130 H -0.03 0.67 0.03 -0.55 8.40 8.52 1ur6A1 ASP 130 HA -0.04 0.12 0.79 -0.75 4.63 4.75 1ur6A1 ASP 130 HB2 -0.01 0.12 -0.16 -0.04 2.71 2.61 1ur6A1 ASP 130 HB3 0.01 -0.02 0.06 -0.04 2.70 2.71 1ur6A1 ARG 131 H -0.01 0.18 0.16 -0.55 8.46 8.23 1ur6A1 ARG 131 HA 0.23 0.21 0.50 -0.75 4.34 4.52 1ur6A1 ARG 131 HB2 0.04 -0.08 0.17 -0.04 1.90 1.99 1ur6A1 ARG 131 HB3 0.14 0.04 0.08 -0.04 1.80 2.02 1ur6A1 ARG 131 HG2 -0.05 -0.01 0.11 -0.04 1.67 1.68 1ur6A1 ARG 131 HG3 0.02 0.02 0.06 -0.04 1.67 1.72 1ur6A1 ARG 131 HD2 -0.03 -0.03 0.03 -0.04 3.22 3.14 1ur6A1 ARG 131 HD3 -0.33 0.17 -0.04 -0.04 3.22 2.98 1ur6A1 GLU 132 H 0.02 0.14 0.05 -0.55 8.60 8.26 1ur6A1 GLU 132 HA -0.03 0.09 0.39 -0.75 4.29 3.98 1ur6A1 GLU 132 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.14 1ur6A1 GLU 132 HB3 -0.02 0.05 -0.02 -0.04 1.99 1.96 1ur6A1 GLU 132 HG2 -0.01 -0.01 0.08 -0.04 2.34 2.37 1ur6A1 GLU 132 HG3 -0.01 0.04 0.04 -0.04 2.34 2.37 1ur6A1 LYS 133 H 0.03 0.09 -0.43 -0.55 8.42 7.55 1ur6A1 LYS 133 HA 0.00 0.04 0.35 -0.75 4.32 3.95 1ur6A1 LYS 133 HB2 0.02 -0.05 0.06 -0.04 1.87 1.85 1ur6A1 LYS 133 HB3 0.06 0.31 0.05 -0.04 1.79 2.18 1ur6A1 LYS 133 HG2 0.05 0.01 -0.18 -0.04 1.46 1.30 1ur6A1 LYS 133 HG3 0.02 -0.04 0.05 -0.04 1.46 1.44 1ur6A1 LYS 133 HD2 0.02 -0.03 -0.01 -0.04 1.69 1.64 1ur6A1 LYS 133 HD3 0.01 -0.03 0.01 -0.04 1.68 1.63 1ur6A1 LYS 133 HE2 0.02 0.03 0.08 -0.04 2.99 3.08 1ur6A1 LYS 133 HE3 0.04 -0.03 0.11 -0.04 2.99 3.06 1ur6A1 TYR 134 H 0.17 0.36 -0.32 -0.55 8.29 7.96 1ur6A1 TYR 134 HA -0.05 0.09 0.72 -0.75 4.56 4.57 1ur6A1 TYR 134 HB2 0.08 -0.02 0.02 -0.04 3.06 3.10 1ur6A1 TYR 134 HB3 0.09 0.13 0.00 -0.04 2.98 3.16 1ur6A1 TYR 134 HD2 0.13 0.02 0.08 -0.04 7.15 7.34 1ur6A1 TYR 134 HE2 0.17 0.03 0.04 -0.04 6.85 7.05 1ur6A1 ASN 135 H -0.18 0.55 0.06 -0.55 8.53 8.41 1ur6A1 ASN 135 HA -0.74 0.07 0.44 -0.75 4.76 3.78 1ur6A1 ASN 135 HB2 -0.14 -0.06 0.20 -0.04 2.88 2.83 1ur6A1 ASN 135 HB3 -0.18 -0.00 0.00 -0.04 2.79 2.57 1ur6A1 ASN 135 HD21 -0.04 -0.09 -0.14 -0.04 7.03 6.73 1ur6A1 ASN 135 HD22 0.02 0.02 -0.06 -0.04 7.74 7.68 1ur6A1 ARG 136 H -0.14 0.58 -0.09 -0.55 8.46 8.26 1ur6A1 ARG 136 HA -0.10 0.05 0.38 -0.75 4.34 3.92 1ur6A1 ARG 136 HB2 -0.05 -0.03 0.04 -0.04 1.90 1.81 1ur6A1 ARG 136 HB3 -0.06 0.00 0.11 -0.04 1.80 1.80 1ur6A1 ARG 136 HG2 -0.07 0.19 0.06 -0.04 1.67 1.80 1ur6A1 ARG 136 HG3 -0.07 -0.01 -0.06 -0.04 1.67 1.49 1ur6A1 ARG 136 HD2 -0.03 -0.00 0.02 -0.04 3.22 3.17 1ur6A1 ARG 136 HD3 -0.03 -0.04 -0.01 -0.04 3.22 3.09 1ur6A1 ILE 137 H -0.17 0.24 -0.30 -0.55 8.25 7.46 1ur6A1 ILE 137 HA -0.10 0.06 0.55 -0.75 4.18 3.94 1ur6A1 ILE 137 HB -0.20 0.00 0.10 -0.04 1.89 1.75 1ur6A1 ILE 137 HD13 0.10 -0.01 0.06 -0.04 0.88 0.99 1ur6A1 ILE 137 HG12 -0.89 -0.01 0.01 -0.04 1.49 0.56 1ur6A1 ILE 137 HG13 -0.81 -0.01 -0.07 -0.04 1.21 0.28 1ur6A1 ILE 137 HG23 -0.41 0.04 0.11 -0.04 0.93 0.63 1ur6A1 ALA 138 H -0.29 0.57 -0.07 -0.55 8.40 8.06 1ur6A1 ALA 138 HA -0.08 -0.00 0.49 -0.75 4.34 3.99 1ur6A1 ALA 138 HB3 -0.47 0.03 0.19 -0.04 1.41 1.12 1ur6A1 ARG 139 H -0.20 0.46 -0.01 -0.55 8.46 8.16 1ur6A1 ARG 139 HA -0.06 0.16 0.44 -0.75 4.34 4.13 1ur6A1 ARG 139 HB2 -0.04 -0.06 0.03 -0.04 1.90 1.79 1ur6A1 ARG 139 HB3 -0.11 -0.01 0.12 -0.04 1.80 1.76 1ur6A1 ARG 139 HG2 -0.13 0.36 0.21 -0.04 1.67 2.07 1ur6A1 ARG 139 HG3 -0.06 0.01 -0.03 -0.04 1.67 1.56 1ur6A1 ARG 139 HD2 -0.07 -0.07 -0.02 -0.04 3.22 3.03 1ur6A1 ARG 139 HD3 -0.05 -0.05 -0.03 -0.04 3.22 3.06 1ur6A1 GLU 140 H -0.03 0.23 -0.47 -0.55 8.60 7.79 1ur6A1 GLU 140 HA 0.03 0.06 0.55 -0.75 4.29 4.18 1ur6A1 GLU 140 HB2 0.00 0.08 0.16 -0.04 2.09 2.29 1ur6A1 GLU 140 HB3 0.04 0.06 0.23 -0.04 1.99 2.28 1ur6A1 GLU 140 HG2 0.03 -0.03 0.01 -0.04 2.34 2.31 1ur6A1 GLU 140 HG3 0.06 -0.01 -0.15 -0.04 2.34 2.20 1ur6A1 TRP 141 H 0.21 0.78 0.07 -0.55 7.97 8.48 1ur6A1 TRP 141 HA 0.11 0.00 0.43 -0.75 4.62 4.41 1ur6A1 TRP 141 HB2 -0.06 0.10 0.19 -0.04 3.23 3.42 1ur6A1 TRP 141 HB3 0.05 0.05 0.20 -0.04 3.23 3.50 1ur6A1 TRP 141 HD1 -0.10 -0.07 -0.06 -0.04 7.22 6.94 1ur6A1 TRP 141 HE1 -0.80 0.42 -0.10 -0.04 10.20 9.68 1ur6A1 TRP 141 HE3 0.05 0.01 0.02 -0.04 7.59 7.62 1ur6A1 TRP 141 HZ2 -0.00 0.01 -0.03 -0.04 7.44 7.37 1ur6A1 TRP 141 HZ3 0.14 -0.03 -0.01 -0.04 7.13 7.19 1ur6A1 TRP 141 HH2 0.15 -0.03 -0.02 -0.04 7.19 7.25 1ur6A1 THR 142 H 0.26 0.63 -0.07 -0.55 8.28 8.55 1ur6A1 THR 142 HA 0.51 0.04 0.33 -0.75 4.39 4.51 1ur6A1 THR 142 HB 0.41 -0.11 -0.00 -0.04 4.32 4.58 1ur6A1 THR 142 HG23 0.18 -0.00 0.09 -0.04 1.22 1.44 1ur6A1 GLN 143 H 0.14 0.25 -0.62 -0.55 8.47 7.69 1ur6A1 GLN 143 HA 0.08 0.05 0.55 -0.75 4.36 4.28 1ur6A1 GLN 143 HB2 0.05 0.07 0.13 -0.04 2.15 2.36 1ur6A1 GLN 143 HB3 0.04 0.13 0.20 -0.04 2.02 2.35 1ur6A1 GLN 143 HG2 0.00 0.00 -0.16 -0.04 2.40 2.21 1ur6A1 GLN 143 HG3 0.02 -0.04 0.06 -0.04 2.39 2.38 1ur6A1 GLN 143 HE21 0.00 -0.05 -0.00 -0.04 6.97 6.88 1ur6A1 GLN 143 HE22 0.01 -0.01 0.01 -0.04 7.69 7.66 1ur6A1 LYS 144 H 0.04 0.53 0.03 -0.55 8.42 8.47 1ur6A1 LYS 144 HA -0.06 0.03 0.44 -0.75 4.32 3.98 1ur6A1 LYS 144 HB2 -0.15 0.08 0.17 -0.04 1.87 1.93 1ur6A1 LYS 144 HB3 -0.19 -0.05 0.04 -0.04 1.79 1.55 1ur6A1 LYS 144 HG2 -0.03 0.09 0.08 -0.04 1.46 1.56 1ur6A1 LYS 144 HG3 -0.09 -0.07 0.02 -0.04 1.46 1.27 1ur6A1 LYS 144 HD2 -0.09 -0.02 0.05 -0.04 1.69 1.59 1ur6A1 LYS 144 HD3 -0.05 0.03 0.01 -0.04 1.68 1.62 1ur6A1 LYS 144 HE2 -0.04 -0.03 0.01 -0.04 2.99 2.88 1ur6A1 LYS 144 HE3 -0.04 -0.03 0.01 -0.04 2.99 2.89 1ur6A1 TYR 145 H 0.17 0.41 -0.40 -0.55 8.29 7.93 1ur6A1 TYR 145 HA -0.06 0.10 0.68 -0.75 4.56 4.53 1ur6A1 TYR 145 HB2 0.14 0.20 0.07 -0.04 3.06 3.43 1ur6A1 TYR 145 HB3 0.32 -0.06 0.07 -0.04 2.98 3.27 1ur6A1 TYR 145 HD2 -0.29 -0.05 -0.02 -0.04 7.15 6.74 1ur6A1 TYR 145 HE2 -0.33 -0.11 0.05 -0.04 6.85 6.42 1ur6A1 ALA 146 H 0.04 0.32 -0.72 -0.55 8.40 7.50 1ur6A1 ALA 146 HA -0.19 0.05 0.74 -0.75 4.34 4.18 1ur6A1 ALA 146 HB3 -0.04 0.07 0.18 -0.04 1.41 1.58 1ur6A1 MET 147 H -0.11 0.37 0.00 -0.55 8.47 8.18 1ur6A1 MET 147 HA -0.06 0.23 0.68 -0.75 4.52 4.60 1ur6A1 MET 147 HB2 -0.05 0.05 0.05 -0.04 2.15 2.16 1ur6A1 MET 147 HB3 -0.04 -0.04 0.04 -0.04 2.03 1.95 1ur6A1 MET 147 HG2 -0.08 -0.06 -0.03 -0.04 2.63 2.43 1ur6A1 MET 147 HG3 -0.08 0.05 -0.13 -0.04 2.56 2.36 1ur6A1 MET 147 HE3 -0.27 -0.02 0.01 -0.04 2.10 1.78