============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 12 0.840 -9.329 -5.578 -2.237 -99.200 -91.000 PHE 34 1.000 -0.468 -18.485 -12.870 -99.200 -91.000 HIS 36 0.900 -7.197 -8.806 -16.244 -99.200 -91.000 TRP 46 1.040 -0.470 1.361 -6.561 -99.200 -91.000 TRP6 46 1.020 -1.632 1.247 -4.524 -99.200 -91.000 TYR 71 0.840 -8.194 -6.311 1.930 -99.200 -91.000 PHE 91 1.000 2.716 -9.099 -0.431 -99.200 -91.000 PHE 98 1.000 4.672 -14.903 -11.067 -99.200 -91.000 TYR 99 0.840 1.272 -12.742 -3.573 -99.200 -91.000 TYR 100 0.840 -5.796 -14.995 -7.980 -99.200 -91.000 PHE 101 1.000 -5.899 -6.411 -6.939 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uhwA5 GLY 1 HA2 0.03 -0.01 0.12 -0.51 4.01 3.63 1uhwA5 GLY 1 HA3 0.02 -0.08 0.18 -0.51 4.01 3.62 1uhwA5 SER 2 H 0.04 0.17 0.06 -0.55 8.46 8.18 1uhwA5 SER 2 HA 0.07 0.25 1.00 -0.75 4.49 5.05 1uhwA5 SER 2 HB2 0.11 0.01 0.03 -0.04 3.95 4.06 1uhwA5 SER 2 HB3 0.15 -0.22 -0.01 -0.04 3.93 3.81 1uhwA5 SER 3 H 0.05 0.26 -0.00 -0.55 8.46 8.22 1uhwA5 SER 3 HA 0.04 -0.14 0.42 -0.75 4.49 4.06 1uhwA5 SER 3 HB2 0.03 0.14 -0.36 -0.04 3.95 3.72 1uhwA5 SER 3 HB3 0.02 0.04 -0.01 -0.04 3.93 3.94 1uhwA5 GLY 4 H 0.03 0.08 0.00 -0.55 8.43 8.00 1uhwA5 GLY 4 HA2 0.02 0.14 0.47 -0.51 4.01 4.13 1uhwA5 GLY 4 HA3 0.03 0.03 0.41 -0.51 4.01 3.96 1uhwA5 SER 5 H 0.04 0.05 0.11 -0.55 8.46 8.12 1uhwA5 SER 5 HA 0.02 0.14 0.32 -0.75 4.49 4.22 1uhwA5 SER 5 HB2 0.03 -0.03 0.10 -0.04 3.95 4.02 1uhwA5 SER 5 HB3 0.04 0.13 0.13 -0.04 3.93 4.20 1uhwA5 SER 6 H 0.01 0.11 0.14 -0.55 8.46 8.18 1uhwA5 SER 6 HA 0.01 0.12 0.38 -0.75 4.49 4.25 1uhwA5 SER 6 HB2 0.00 -0.09 0.14 -0.04 3.95 3.96 1uhwA5 SER 6 HB3 -0.00 0.08 -0.02 -0.04 3.93 3.95 1uhwA5 GLY 7 H 0.01 0.00 -0.33 -0.55 8.43 7.56 1uhwA5 GLY 7 HA2 0.01 0.06 0.33 -0.51 4.01 3.90 1uhwA5 GLY 7 HA3 -0.00 0.14 0.34 -0.51 4.01 3.98 1uhwA5 LEU 8 H 0.00 0.04 -0.03 -0.55 8.37 7.84 1uhwA5 LEU 8 HA -0.08 0.30 0.91 -0.75 4.35 4.73 1uhwA5 LEU 8 HB2 0.05 -0.07 0.07 -0.04 1.64 1.64 1uhwA5 LEU 8 HB3 -0.20 0.11 -0.03 -0.04 1.64 1.48 1uhwA5 LEU 8 HG 0.01 -0.25 -0.34 -0.04 1.64 1.02 1uhwA5 LEU 8 HD13 0.09 0.02 -0.09 -0.04 0.93 0.92 1uhwA5 LEU 8 HD23 -0.03 0.04 -0.12 -0.04 0.89 0.74 1uhwA5 GLY 9 H 0.03 0.04 0.06 -0.55 8.43 8.02 1uhwA5 GLY 9 HA2 0.07 0.15 0.29 -0.51 4.01 4.02 1uhwA5 GLY 9 HA3 0.08 0.07 0.19 -0.51 4.01 3.85 1uhwA5 ALA 10 H 0.02 0.10 -0.13 -0.55 8.40 7.83 1uhwA5 ALA 10 HA 0.00 0.10 0.32 -0.75 4.34 4.01 1uhwA5 ALA 10 HB3 0.01 0.02 0.00 -0.04 1.41 1.40 1uhwA5 LEU 11 H -0.01 -0.06 -0.67 -0.55 8.37 7.09 1uhwA5 LEU 11 HA 0.12 0.06 0.36 -0.75 4.35 4.13 1uhwA5 LEU 11 HB2 0.09 0.02 0.02 -0.04 1.64 1.73 1uhwA5 LEU 11 HB3 -0.00 -0.06 -0.02 -0.04 1.64 1.52 1uhwA5 LEU 11 HG -0.04 0.04 -0.13 -0.04 1.64 1.47 1uhwA5 LEU 11 HD13 0.32 -0.02 -0.15 -0.04 0.93 1.03 1uhwA5 LEU 11 HD23 0.01 -0.02 0.02 -0.04 0.89 0.86 1uhwA5 TYR 12 H -0.10 0.92 0.09 -0.55 8.29 8.64 1uhwA5 TYR 12 HA -0.26 -0.04 0.32 -0.75 4.56 3.82 1uhwA5 TYR 12 HB2 -1.00 -0.11 -0.01 -0.04 3.06 1.90 1uhwA5 TYR 12 HB3 -0.35 0.14 0.15 -0.04 2.98 2.87 1uhwA5 TYR 12 HD2 0.01 -0.06 -0.05 -0.04 7.15 7.01 1uhwA5 TYR 12 HE2 0.13 0.06 -0.02 -0.04 6.85 6.99 1uhwA5 LEU 13 H -0.08 0.68 -0.23 -0.55 8.37 8.20 1uhwA5 LEU 13 HA -0.40 0.00 0.33 -0.75 4.35 3.53 1uhwA5 LEU 13 HB2 -0.06 0.16 0.13 -0.04 1.64 1.83 1uhwA5 LEU 13 HB3 -0.10 -0.04 -0.01 -0.04 1.64 1.46 1uhwA5 LEU 13 HG -0.01 -0.00 -0.08 -0.04 1.64 1.51 1uhwA5 LEU 13 HD13 -0.00 -0.02 -0.03 -0.04 0.93 0.83 1uhwA5 LEU 13 HD23 -0.11 -0.00 -0.02 -0.04 0.89 0.72 1uhwA5 SER 14 H -0.06 0.47 -0.24 -0.55 8.46 8.08 1uhwA5 SER 14 HA -0.02 -0.02 0.44 -0.75 4.49 4.13 1uhwA5 SER 14 HB2 0.17 0.12 0.27 -0.04 3.95 4.47 1uhwA5 SER 14 HB3 0.43 -0.02 0.03 -0.04 3.93 4.33 1uhwA5 MET 15 H -0.26 0.49 0.00 -0.55 8.47 8.15 1uhwA5 MET 15 HA -0.83 -0.22 0.35 -0.75 4.52 3.06 1uhwA5 MET 15 HB2 -0.43 0.26 0.11 -0.04 2.15 2.05 1uhwA5 MET 15 HB3 -0.17 -0.05 -0.01 -0.04 2.03 1.76 1uhwA5 MET 15 HG2 -1.01 -0.08 -0.01 -0.04 2.63 1.50 1uhwA5 MET 15 HG3 -0.46 0.12 -0.04 -0.04 2.56 2.14 1uhwA5 MET 15 HE3 0.02 -0.03 -0.10 -0.04 2.10 1.95 1uhwA5 LYS 16 H -0.48 0.26 -0.98 -0.55 8.42 6.66 1uhwA5 LYS 16 HA -0.57 -0.01 0.38 -0.75 4.32 3.36 1uhwA5 LYS 16 HB2 -0.31 0.23 0.13 -0.04 1.87 1.88 1uhwA5 LYS 16 HB3 -0.31 -0.12 0.00 -0.04 1.79 1.33 1uhwA5 LYS 16 HG2 -0.93 0.24 -0.01 -0.04 1.46 0.72 1uhwA5 LYS 16 HG3 -0.61 -0.10 -0.00 -0.04 1.46 0.71 1uhwA5 LYS 16 HD2 -0.80 -0.01 -0.07 -0.04 1.69 0.78 1uhwA5 LYS 16 HD3 -1.01 -0.02 -0.10 -0.04 1.68 0.50 1uhwA5 LYS 16 HE2 -0.19 -0.02 -0.10 -0.04 2.99 2.64 1uhwA5 LYS 16 HE3 -0.31 -0.02 -0.06 -0.04 2.99 2.56 1uhwA5 ASP 17 H -0.16 0.41 0.02 -0.55 8.40 8.12 1uhwA5 ASP 17 HA -0.05 0.01 0.38 -0.75 4.63 4.22 1uhwA5 ASP 17 HB2 -0.02 0.16 0.13 -0.04 2.71 2.94 1uhwA5 ASP 17 HB3 0.04 -0.13 -0.16 -0.04 2.70 2.41 1uhwA5 PRO 18 HA 0.02 0.48 0.41 -0.51 4.44 4.85 1uhwA5 PRO 18 HB2 0.04 -0.07 0.08 -0.04 2.28 2.29 1uhwA5 PRO 18 HB3 0.04 0.05 0.13 -0.04 2.02 2.19 1uhwA5 PRO 18 HG2 0.01 -0.05 0.04 -0.04 2.03 1.99 1uhwA5 PRO 18 HG3 -0.00 0.04 0.10 -0.04 2.03 2.12 1uhwA5 PRO 18 HD2 -0.01 -0.07 0.21 -0.04 3.68 3.77 1uhwA5 PRO 18 HD3 -0.04 0.29 0.26 -0.04 3.65 4.12 1uhwA5 GLU 19 H 0.03 -0.12 -0.54 -0.55 8.60 7.43 1uhwA5 GLU 19 HA 0.07 0.27 0.95 -0.75 4.29 4.82 1uhwA5 GLU 19 HB2 0.03 -0.07 0.04 -0.04 2.09 2.06 1uhwA5 GLU 19 HB3 0.04 0.02 -0.07 -0.04 1.99 1.95 1uhwA5 GLU 19 HG2 0.04 0.09 -0.01 -0.04 2.34 2.42 1uhwA5 GLU 19 HG3 0.03 -0.02 -0.15 -0.04 2.34 2.16 1uhwA5 LYS 20 H 0.06 -0.01 -0.01 -0.55 8.42 7.91 1uhwA5 LYS 20 HA 0.12 0.19 0.68 -0.75 4.32 4.57 1uhwA5 LYS 20 HB2 0.06 -0.04 0.09 -0.04 1.87 1.94 1uhwA5 LYS 20 HB3 0.08 0.02 0.17 -0.04 1.79 2.02 1uhwA5 LYS 20 HG2 0.05 0.00 -0.18 -0.04 1.46 1.29 1uhwA5 LYS 20 HG3 0.03 -0.03 -0.01 -0.04 1.46 1.41 1uhwA5 LYS 20 HD2 0.04 0.03 0.04 -0.04 1.69 1.76 1uhwA5 LYS 20 HD3 0.03 0.02 -0.01 -0.04 1.68 1.68 1uhwA5 LYS 20 HE2 0.02 -0.01 -0.01 -0.04 2.99 2.94 1uhwA5 LYS 20 HE3 0.02 -0.02 -0.00 -0.04 2.99 2.95 1uhwA5 GLY 21 H 0.14 0.02 -0.74 -0.55 8.43 7.31 1uhwA5 GLY 21 HA2 0.57 -0.01 0.53 -0.51 4.01 4.59 1uhwA5 GLY 21 HA3 -0.04 0.33 0.20 -0.51 4.01 3.99 1uhwA5 ILE 22 H -0.64 0.11 0.10 -0.55 8.25 7.27 1uhwA5 ILE 22 HA -0.33 -0.02 0.51 -0.75 4.18 3.57 1uhwA5 ILE 22 HB -0.60 -0.04 0.16 -0.04 1.89 1.36 1uhwA5 ILE 22 HG12 -0.07 -0.07 0.02 -0.04 1.49 1.33 1uhwA5 ILE 22 HG13 -0.74 -0.00 -0.01 -0.04 1.21 0.41 1uhwA5 ILE 22 HG23 0.04 0.01 -0.12 -0.04 0.93 0.82 1uhwA5 ILE 22 HD13 -0.07 -0.03 0.00 -0.04 0.88 0.74 1uhwA5 LYS 23 H 0.03 -0.05 0.12 -0.55 8.42 7.97 1uhwA5 LYS 23 HA 0.06 0.25 0.59 -0.75 4.32 4.47 1uhwA5 LYS 23 HB2 0.08 -0.08 0.10 -0.04 1.87 1.93 1uhwA5 LYS 23 HB3 0.06 -0.08 0.05 -0.04 1.79 1.78 1uhwA5 LYS 23 HG2 0.08 0.26 0.01 -0.04 1.46 1.76 1uhwA5 LYS 23 HG3 0.09 -0.03 0.02 -0.04 1.46 1.49 1uhwA5 LYS 23 HD2 0.06 -0.08 0.02 -0.04 1.69 1.65 1uhwA5 LYS 23 HD3 0.06 0.03 0.09 -0.04 1.68 1.82 1uhwA5 LYS 23 HE2 0.06 0.07 0.04 -0.04 2.99 3.11 1uhwA5 LYS 23 HE3 0.05 -0.07 0.02 -0.04 2.99 2.95 1uhwA5 GLU 24 H 0.08 0.17 0.08 -0.55 8.60 8.38 1uhwA5 GLU 24 HA 0.08 0.29 0.83 -0.75 4.29 4.74 1uhwA5 GLU 24 HB2 0.21 -0.03 0.16 -0.04 2.09 2.40 1uhwA5 GLU 24 HB3 0.29 -0.13 0.05 -0.04 1.99 2.16 1uhwA5 GLU 24 HG2 0.16 0.15 -0.21 -0.04 2.34 2.40 1uhwA5 GLU 24 HG3 0.13 0.08 -0.49 -0.04 2.34 2.02 1uhwA5 LEU 25 H 0.04 0.49 0.20 -0.55 8.37 8.55 1uhwA5 LEU 25 HA -0.01 0.15 1.04 -0.75 4.35 4.77 1uhwA5 LEU 25 HB2 0.02 0.03 0.02 -0.04 1.64 1.67 1uhwA5 LEU 25 HB3 0.00 0.03 0.10 -0.04 1.64 1.74 1uhwA5 LEU 25 HG 0.03 0.00 -0.03 -0.04 1.64 1.60 1uhwA5 LEU 25 HD13 0.03 0.06 -0.04 -0.04 0.93 0.93 1uhwA5 LEU 25 HD23 0.05 -0.01 -0.21 -0.04 0.89 0.68 1uhwA5 ASN 26 H -0.06 0.10 0.18 -0.55 8.53 8.21 1uhwA5 ASN 26 HA -0.07 0.24 0.64 -0.75 4.76 4.82 1uhwA5 ASN 26 HB2 -0.11 -0.06 0.08 -0.04 2.88 2.75 1uhwA5 ASN 26 HB3 -0.07 -0.03 0.02 -0.04 2.79 2.67 1uhwA5 ASN 26 HD21 -0.08 -0.05 -0.49 -0.04 7.03 6.37 1uhwA5 ASN 26 HD22 -0.10 -0.10 -0.37 -0.04 7.74 7.13 1uhwA5 LEU 27 H -0.08 0.63 0.22 -0.55 8.37 8.60 1uhwA5 LEU 27 HA -0.11 0.10 0.86 -0.75 4.35 4.45 1uhwA5 LEU 27 HB2 -0.51 -0.02 0.11 -0.04 1.64 1.18 1uhwA5 LEU 27 HB3 -0.44 0.01 0.02 -0.04 1.64 1.20 1uhwA5 LEU 27 HG -0.05 0.01 -0.86 -0.04 1.64 0.69 1uhwA5 LEU 27 HD13 0.08 -0.01 -0.11 -0.04 0.93 0.85 1uhwA5 LEU 27 HD23 0.04 -0.02 -0.05 -0.04 0.89 0.82 1uhwA5 GLU 28 H -0.09 0.19 0.10 -0.55 8.60 8.25 1uhwA5 GLU 28 HA -0.09 0.31 1.02 -0.75 4.29 4.77 1uhwA5 GLU 28 HB2 -0.08 -0.02 -0.08 -0.04 2.09 1.87 1uhwA5 GLU 28 HB3 -0.06 0.03 -0.11 -0.04 1.99 1.81 1uhwA5 GLU 28 HG2 -0.08 -0.37 -0.27 -0.04 2.34 1.58 1uhwA5 GLU 28 HG3 -0.14 0.17 -0.41 -0.04 2.34 1.92 1uhwA5 LYS 29 H -0.03 0.03 0.18 -0.55 8.42 8.04 1uhwA5 LYS 29 HA 0.04 0.27 0.95 -0.75 4.32 4.83 1uhwA5 LYS 29 HB2 0.14 0.08 0.02 -0.04 1.87 2.07 1uhwA5 LYS 29 HB3 0.12 -0.11 0.16 -0.04 1.79 1.92 1uhwA5 LYS 29 HG2 0.06 0.03 -0.18 -0.04 1.46 1.33 1uhwA5 LYS 29 HG3 0.12 0.03 0.06 -0.04 1.46 1.62 1uhwA5 LYS 29 HD2 0.15 -0.02 0.02 -0.04 1.69 1.79 1uhwA5 LYS 29 HD3 0.10 -0.05 -0.00 -0.04 1.68 1.69 1uhwA5 LYS 29 HE2 0.06 0.03 -0.01 -0.04 2.99 3.02 1uhwA5 LYS 29 HE3 0.06 -0.03 -0.02 -0.04 2.99 2.96 1uhwA5 ASP 30 H -0.03 -0.18 0.15 -0.55 8.40 7.79 1uhwA5 ASP 30 HA -0.01 0.24 0.64 -0.75 4.63 4.74 1uhwA5 ASP 30 HB2 0.01 -0.03 -0.21 -0.04 2.71 2.44 1uhwA5 ASP 30 HB3 -0.02 -0.05 0.01 -0.04 2.70 2.60 1uhwA5 LYS 31 H -0.07 -0.15 0.22 -0.55 8.42 7.87 1uhwA5 LYS 31 HA -0.08 0.26 0.77 -0.75 4.32 4.53 1uhwA5 LYS 31 HB2 -0.06 -0.07 0.02 -0.04 1.87 1.72 1uhwA5 LYS 31 HB3 -0.08 0.03 -0.02 -0.04 1.79 1.68 1uhwA5 LYS 31 HG2 -0.05 0.12 0.13 -0.04 1.46 1.61 1uhwA5 LYS 31 HG3 -0.04 -0.00 -0.21 -0.04 1.46 1.17 1uhwA5 LYS 31 HD2 -0.05 -0.03 -0.02 -0.04 1.69 1.56 1uhwA5 LYS 31 HD3 -0.04 0.02 0.01 -0.04 1.68 1.62 1uhwA5 LYS 31 HE2 -0.03 0.01 -0.01 -0.04 2.99 2.92 1uhwA5 LYS 31 HE3 -0.03 0.03 -0.03 -0.04 2.99 2.92 1uhwA5 LYS 32 H -0.16 -0.03 0.20 -0.55 8.42 7.88 1uhwA5 LYS 32 HA -0.36 0.08 0.41 -0.75 4.32 3.70 1uhwA5 LYS 32 HB2 -0.41 -0.10 0.22 -0.04 1.87 1.54 1uhwA5 LYS 32 HB3 -1.37 0.11 0.03 -0.04 1.79 0.52 1uhwA5 LYS 32 HG2 -0.25 0.09 0.05 -0.04 1.46 1.31 1uhwA5 LYS 32 HG3 -0.17 -0.05 0.10 -0.04 1.46 1.30 1uhwA5 LYS 32 HD2 -0.02 0.00 0.06 -0.04 1.69 1.69 1uhwA5 LYS 32 HD3 0.06 -0.04 0.08 -0.04 1.68 1.73 1uhwA5 LYS 32 HE2 0.19 -0.00 0.03 -0.04 2.99 3.16 1uhwA5 LYS 32 HE3 0.02 0.05 0.02 -0.04 2.99 3.03 1uhwA5 VAL 33 H -0.33 0.15 0.17 -0.55 8.24 7.69 1uhwA5 VAL 33 HA -0.22 0.13 0.70 -0.75 4.13 3.99 1uhwA5 VAL 33 HB -0.16 -0.03 0.21 -0.04 2.12 2.10 1uhwA5 VAL 33 HG13 -0.11 0.00 -0.10 -0.04 0.97 0.72 1uhwA5 VAL 33 HG23 -0.12 0.02 -0.03 -0.04 0.95 0.77 1uhwA5 PHE 34 H -0.27 0.42 -0.06 -0.55 8.34 7.88 1uhwA5 PHE 34 HA -0.16 0.03 0.47 -0.75 4.62 4.20 1uhwA5 PHE 34 HB2 -0.28 0.23 0.31 -0.04 3.15 3.37 1uhwA5 PHE 34 HB3 -0.19 0.07 0.01 -0.04 3.06 2.91 1uhwA5 PHE 34 HD2 -0.26 0.18 0.06 -0.04 7.28 7.21 1uhwA5 PHE 34 HE2 -0.09 -0.05 -0.01 -0.04 7.38 7.19 1uhwA5 PHE 34 HZ -0.04 -0.06 -0.04 -0.04 7.32 7.14 1uhwA5 ASN 35 H -0.04 0.14 0.20 -0.55 8.53 8.28 1uhwA5 ASN 35 HA -0.13 0.03 0.55 -0.75 4.76 4.46 1uhwA5 ASN 35 HB2 -0.06 -0.03 -0.07 -0.04 2.88 2.67 1uhwA5 ASN 35 HB3 -0.28 0.06 -0.12 -0.04 2.79 2.41 1uhwA5 ASN 35 HD21 -0.09 0.02 0.06 -0.04 7.03 6.98 1uhwA5 ASN 35 HD22 -0.09 -0.03 -0.01 -0.04 7.74 7.57 1uhwA5 HIS 36 H -0.35 0.07 -0.09 -0.55 8.41 7.49 1uhwA5 HIS 36 HA 0.03 -0.01 0.19 -0.75 4.63 4.09 1uhwA5 HIS 36 HB2 0.06 0.02 -0.08 -0.04 3.26 3.22 1uhwA5 HIS 36 HB3 0.09 0.05 0.05 -0.04 3.20 3.34 1uhwA5 HIS 36 HD2 0.03 0.18 -0.02 -0.04 6.97 7.11 1uhwA5 HIS 36 HE1 0.02 0.01 0.04 -0.04 7.75 7.78 1uhwA5 CYS 37 H 0.03 0.30 -0.05 -0.55 8.50 8.23 1uhwA5 CYS 37 HA 0.05 0.24 0.93 -0.75 4.58 5.04 1uhwA5 CYS 37 HB2 -0.02 0.03 -0.09 -0.04 2.97 2.85 1uhwA5 CYS 37 HB3 0.00 -0.02 0.05 -0.04 2.97 2.97 1uhwA5 LEU 38 H 0.03 0.59 0.37 -0.55 8.37 8.81 1uhwA5 LEU 38 HA 0.04 0.20 0.94 -0.75 4.35 4.77 1uhwA5 LEU 38 HB2 0.03 -0.13 0.10 -0.04 1.64 1.59 1uhwA5 LEU 38 HB3 0.00 -0.03 0.14 -0.04 1.64 1.70 1uhwA5 LEU 38 HG -0.24 0.25 -0.01 -0.04 1.64 1.59 1uhwA5 LEU 38 HD13 -0.65 -0.03 -0.14 -0.04 0.93 0.07 1uhwA5 LEU 38 HD23 -0.11 0.03 -0.20 -0.04 0.89 0.58 1uhwA5 THR 39 H 0.10 0.17 0.19 -0.55 8.28 8.19 1uhwA5 THR 39 HA 0.04 0.46 0.77 -0.75 4.39 4.91 1uhwA5 THR 39 HB 0.05 -0.20 0.13 -0.04 4.32 4.26 1uhwA5 THR 39 HG23 0.17 0.09 -0.04 -0.04 1.22 1.41 1uhwA5 GLY 40 H 0.01 0.64 0.29 -0.55 8.43 8.82 1uhwA5 GLY 40 HA2 0.34 0.02 0.35 -0.51 4.01 4.21 1uhwA5 GLY 40 HA3 0.08 0.23 0.41 -0.51 4.01 4.22 1uhwA5 SER 41 H 0.07 0.20 -0.62 -0.55 8.46 7.56 1uhwA5 SER 41 HA 0.10 0.14 0.44 -0.75 4.49 4.42 1uhwA5 SER 41 HB2 0.03 -0.20 -0.43 -0.04 3.95 3.32 1uhwA5 SER 41 HB3 0.05 0.05 -0.17 -0.04 3.93 3.82 1uhwA5 GLY 42 H 0.10 0.06 -0.17 -0.55 8.43 7.87 1uhwA5 GLY 42 HA2 0.11 0.12 0.47 -0.51 4.01 4.20 1uhwA5 GLY 42 HA3 0.11 0.09 0.29 -0.51 4.01 3.99 1uhwA5 VAL 43 H 0.17 1.05 0.11 -0.55 8.24 9.01 1uhwA5 VAL 43 HA 0.19 0.11 0.37 -0.75 4.13 4.03 1uhwA5 VAL 43 HB 0.20 0.03 -0.04 -0.04 2.12 2.27 1uhwA5 VAL 43 HG13 0.16 -0.04 -0.12 -0.04 0.97 0.93 1uhwA5 VAL 43 HG23 0.40 -0.00 -0.03 -0.04 0.95 1.27 1uhwA5 ILE 44 H 0.20 0.34 -0.31 -0.55 8.25 7.92 1uhwA5 ILE 44 HA 0.12 0.02 0.33 -0.75 4.18 3.89 1uhwA5 ILE 44 HB 0.11 0.12 0.05 -0.04 1.89 2.14 1uhwA5 ILE 44 HG12 0.03 -0.05 -0.17 -0.04 1.49 1.26 1uhwA5 ILE 44 HG13 0.21 0.11 0.08 -0.04 1.21 1.57 1uhwA5 ILE 44 HG23 0.05 -0.04 -0.05 -0.04 0.93 0.86 1uhwA5 ILE 44 HD13 0.13 -0.03 -0.02 -0.04 0.88 0.93 1uhwA5 ASP 45 H 0.14 0.31 -0.53 -0.55 8.40 7.77 1uhwA5 ASP 45 HA 0.07 -0.04 0.33 -0.75 4.63 4.23 1uhwA5 ASP 45 HB2 0.11 0.14 0.24 -0.04 2.71 3.16 1uhwA5 ASP 45 HB3 0.14 0.12 0.01 -0.04 2.70 2.92 1uhwA5 TRP 46 H 0.32 0.48 -0.34 -0.55 7.97 7.89 1uhwA5 TRP 46 HA 0.03 0.06 0.43 -0.75 4.62 4.38 1uhwA5 TRP 46 HB2 0.06 -0.03 0.06 -0.04 3.23 3.28 1uhwA5 TRP 46 HB3 0.06 0.15 0.15 -0.04 3.23 3.55 1uhwA5 TRP 46 HD1 0.04 0.05 -0.19 -0.04 7.22 7.08 1uhwA5 TRP 46 HE1 0.02 0.16 -0.44 -0.04 10.20 9.90 1uhwA5 TRP 46 HE3 0.03 0.03 -0.26 -0.04 7.59 7.35 1uhwA5 TRP 46 HZ2 -0.01 0.17 -0.06 -0.04 7.44 7.51 1uhwA5 TRP 46 HZ3 -0.00 -0.06 -0.11 -0.04 7.13 6.91 1uhwA5 TRP 46 HH2 -0.02 0.01 -0.03 -0.04 7.19 7.11 1uhwA5 LEU 47 H 0.26 0.36 -0.20 -0.55 8.37 8.23 1uhwA5 LEU 47 HA -0.14 0.08 0.38 -0.75 4.35 3.92 1uhwA5 LEU 47 HB2 0.06 0.13 0.21 -0.04 1.64 2.00 1uhwA5 LEU 47 HB3 0.02 -0.11 0.00 -0.04 1.64 1.51 1uhwA5 LEU 47 HG 0.32 0.25 -0.08 -0.04 1.64 2.08 1uhwA5 LEU 47 HD13 0.02 -0.05 -0.06 -0.04 0.93 0.80 1uhwA5 LEU 47 HD23 0.34 0.00 -0.07 -0.04 0.89 1.12 1uhwA5 VAL 48 H -0.00 0.62 -0.06 -0.55 8.24 8.25 1uhwA5 VAL 48 HA -0.07 -0.02 0.42 -0.75 4.13 3.71 1uhwA5 VAL 48 HB -0.00 0.08 0.07 -0.04 2.12 2.23 1uhwA5 VAL 48 HG13 -0.02 0.01 -0.15 -0.04 0.97 0.76 1uhwA5 VAL 48 HG23 -0.01 -0.05 -0.22 -0.04 0.95 0.63 1uhwA5 SER 49 H -0.06 0.71 -0.10 -0.55 8.46 8.47 1uhwA5 SER 49 HA -0.07 -0.04 0.31 -0.75 4.49 3.94 1uhwA5 SER 49 HB2 -0.09 0.04 0.28 -0.04 3.95 4.15 1uhwA5 SER 49 HB3 -0.14 0.02 -0.05 -0.04 3.93 3.72 1uhwA5 ASN 50 H -0.46 0.53 -0.30 -0.55 8.53 7.76 1uhwA5 ASN 50 HA -0.27 0.05 0.45 -0.75 4.76 4.24 1uhwA5 ASN 50 HB2 -0.91 0.10 0.06 -0.04 2.88 2.09 1uhwA5 ASN 50 HB3 -0.46 -0.05 -0.09 -0.04 2.79 2.15 1uhwA5 ASN 50 HD21 -2.02 0.21 -0.01 -0.04 7.03 5.18 1uhwA5 ASN 50 HD22 -0.78 0.03 -0.14 -0.04 7.74 6.81 1uhwA5 LYS 51 H -0.21 0.03 -0.54 -0.55 8.42 7.16 1uhwA5 LYS 51 HA -0.10 -0.03 0.39 -0.75 4.32 3.83 1uhwA5 LYS 51 HB2 -0.10 0.15 0.46 -0.04 1.87 2.35 1uhwA5 LYS 51 HB3 -0.07 -0.12 0.16 -0.04 1.79 1.72 1uhwA5 LYS 51 HG2 -0.11 0.13 -0.81 -0.04 1.46 0.63 1uhwA5 LYS 51 HG3 -0.08 -0.07 -0.16 -0.04 1.46 1.12 1uhwA5 LYS 51 HD2 -0.05 -0.12 -0.01 -0.04 1.69 1.47 1uhwA5 LYS 51 HD3 -0.06 -0.05 0.02 -0.04 1.68 1.55 1uhwA5 LYS 51 HE2 -0.05 -0.03 -0.07 -0.04 2.99 2.79 1uhwA5 LYS 51 HE3 -0.06 0.20 -0.02 -0.04 2.99 3.07 1uhwA5 LEU 52 H -0.15 0.87 0.24 -0.55 8.37 8.78 1uhwA5 LEU 52 HA -0.10 0.16 0.58 -0.75 4.35 4.24 1uhwA5 LEU 52 HB2 -0.12 -0.02 0.15 -0.04 1.64 1.61 1uhwA5 LEU 52 HB3 -0.04 -0.10 -0.03 -0.04 1.64 1.43 1uhwA5 LEU 52 HG -0.31 0.08 -0.09 -0.04 1.64 1.28 1uhwA5 LEU 52 HD13 0.03 -0.02 -0.04 -0.04 0.93 0.86 1uhwA5 LEU 52 HD23 -0.06 0.01 -0.02 -0.04 0.89 0.78 1uhwA5 VAL 53 H -0.06 0.08 -0.14 -0.55 8.24 7.57 1uhwA5 VAL 53 HA -0.03 0.26 0.79 -0.75 4.13 4.39 1uhwA5 VAL 53 HB -0.02 -0.27 0.13 -0.04 2.12 1.91 1uhwA5 VAL 53 HG13 -0.03 0.03 -0.33 -0.04 0.97 0.60 1uhwA5 VAL 53 HG23 -0.02 -0.00 -0.17 -0.04 0.95 0.71 1uhwA5 ARG 54 H -0.02 0.01 0.15 -0.55 8.46 8.05 1uhwA5 ARG 54 HA -0.02 0.31 0.79 -0.75 4.34 4.66 1uhwA5 ARG 54 HB2 -0.02 -0.09 0.10 -0.04 1.90 1.85 1uhwA5 ARG 54 HB3 -0.01 0.02 0.02 -0.04 1.80 1.78 1uhwA5 ARG 54 HG2 -0.02 0.05 -0.17 -0.04 1.67 1.49 1uhwA5 ARG 54 HG3 -0.02 -0.01 -0.01 -0.04 1.67 1.60 1uhwA5 ARG 54 HD2 -0.01 -0.03 0.01 -0.04 3.22 3.14 1uhwA5 ARG 54 HD3 -0.02 0.04 0.04 -0.04 3.22 3.24 1uhwA5 ASN 55 H -0.01 0.03 0.12 -0.55 8.53 8.12 1uhwA5 ASN 55 HA -0.01 0.33 0.70 -0.75 4.76 5.03 1uhwA5 ASN 55 HB2 -0.00 -0.12 0.13 -0.04 2.88 2.85 1uhwA5 ASN 55 HB3 -0.01 0.22 -0.03 -0.04 2.79 2.93 1uhwA5 ASN 55 HD21 -0.01 -0.04 -0.28 -0.04 7.03 6.66 1uhwA5 ASN 55 HD22 -0.01 0.08 0.01 -0.04 7.74 7.78 1uhwA5 ARG 56 H 0.00 0.25 0.13 -0.55 8.46 8.29 1uhwA5 ARG 56 HA 0.01 0.13 0.35 -0.75 4.34 4.08 1uhwA5 ARG 56 HB2 0.02 0.06 0.14 -0.04 1.90 2.08 1uhwA5 ARG 56 HB3 0.02 0.02 0.01 -0.04 1.80 1.81 1uhwA5 ARG 56 HG2 0.04 0.00 -0.03 -0.04 1.67 1.64 1uhwA5 ARG 56 HG3 0.03 -0.00 -0.01 -0.04 1.67 1.65 1uhwA5 ARG 56 HD2 0.03 0.03 -0.00 -0.04 3.22 3.23 1uhwA5 ARG 56 HD3 0.03 0.02 -0.00 -0.04 3.22 3.23 1uhwA5 GLN 57 H 0.01 0.12 -0.10 -0.55 8.47 7.95 1uhwA5 GLN 57 HA 0.01 0.10 0.35 -0.75 4.36 4.06 1uhwA5 GLN 57 HB2 0.00 0.03 0.11 -0.04 2.15 2.25 1uhwA5 GLN 57 HB3 -0.00 -0.01 0.04 -0.04 2.02 2.01 1uhwA5 GLN 57 HG2 0.01 0.01 0.05 -0.04 2.40 2.43 1uhwA5 GLN 57 HG3 0.01 0.07 0.01 -0.04 2.39 2.43 1uhwA5 GLN 57 HE21 -0.00 0.02 -0.05 -0.04 6.97 6.89 1uhwA5 GLN 57 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.60 1uhwA5 GLU 58 H -0.01 0.07 -0.21 -0.55 8.60 7.91 1uhwA5 GLU 58 HA -0.02 0.06 0.32 -0.75 4.29 3.90 1uhwA5 GLU 58 HB2 -0.01 -0.12 0.15 -0.04 2.09 2.06 1uhwA5 GLU 58 HB3 -0.02 0.08 -0.02 -0.04 1.99 1.99 1uhwA5 GLU 58 HG2 -0.02 0.04 0.07 -0.04 2.34 2.40 1uhwA5 GLU 58 HG3 -0.01 0.01 0.06 -0.04 2.34 2.36 1uhwA5 GLY 59 H -0.01 0.29 -0.40 -0.55 8.43 7.76 1uhwA5 GLY 59 HA2 -0.04 0.01 0.34 -0.51 4.01 3.81 1uhwA5 GLY 59 HA3 -0.01 0.06 0.30 -0.51 4.01 3.84 1uhwA5 LEU 60 H -0.01 0.53 -0.03 -0.55 8.37 8.31 1uhwA5 LEU 60 HA -0.04 -0.03 0.36 -0.75 4.35 3.88 1uhwA5 LEU 60 HB2 0.05 -0.06 0.09 -0.04 1.64 1.69 1uhwA5 LEU 60 HB3 0.01 0.19 0.27 -0.04 1.64 2.07 1uhwA5 LEU 60 HG 0.03 0.02 -0.16 -0.04 1.64 1.49 1uhwA5 LEU 60 HD13 0.15 -0.02 -0.11 -0.04 0.93 0.91 1uhwA5 LEU 60 HD23 0.05 -0.01 0.01 -0.04 0.89 0.90 1uhwA5 MET 61 H -0.03 0.38 -0.01 -0.55 8.47 8.26 1uhwA5 MET 61 HA -0.03 0.01 0.36 -0.75 4.52 4.11 1uhwA5 MET 61 HB2 -0.03 0.07 0.14 -0.04 2.15 2.29 1uhwA5 MET 61 HB3 -0.02 0.01 0.03 -0.04 2.03 2.01 1uhwA5 MET 61 HG2 -0.00 -0.01 0.04 -0.04 2.63 2.61 1uhwA5 MET 61 HG3 -0.01 0.06 -0.01 -0.04 2.56 2.56 1uhwA5 MET 61 HE3 -0.01 -0.01 -0.00 -0.04 2.10 2.03 1uhwA5 ILE 62 H -0.07 0.65 -0.11 -0.55 8.25 8.17 1uhwA5 ILE 62 HA -0.07 -0.02 0.39 -0.75 4.18 3.73 1uhwA5 ILE 62 HB -0.08 0.06 0.15 -0.04 1.89 1.98 1uhwA5 ILE 62 HG12 -0.04 0.11 0.12 -0.04 1.49 1.63 1uhwA5 ILE 62 HG13 -0.04 -0.06 -0.09 -0.04 1.21 0.99 1uhwA5 ILE 62 HG23 -0.05 -0.01 -0.09 -0.04 0.93 0.74 1uhwA5 ILE 62 HD13 -0.03 -0.01 0.00 -0.04 0.88 0.80 1uhwA5 SER 63 H -0.28 0.97 0.02 -0.55 8.46 8.62 1uhwA5 SER 63 HA -0.47 -0.05 0.31 -0.75 4.49 3.53 1uhwA5 SER 63 HB2 -0.98 0.28 0.23 -0.04 3.95 3.43 1uhwA5 SER 63 HB3 -4.17 -0.12 -0.05 -0.04 3.93 -0.46 1uhwA5 ALA 64 H -0.30 0.55 -0.32 -0.55 8.40 7.79 1uhwA5 ALA 64 HA 0.11 -0.10 0.38 -0.75 4.34 3.98 1uhwA5 ALA 64 HB3 0.01 0.03 0.18 -0.04 1.41 1.59 1uhwA5 SER 65 H -0.07 0.49 0.01 -0.55 8.46 8.34 1uhwA5 SER 65 HA -0.00 -0.01 0.39 -0.75 4.49 4.12 1uhwA5 SER 65 HB2 -0.04 0.12 0.24 -0.04 3.95 4.23 1uhwA5 SER 65 HB3 -0.00 -0.07 -0.03 -0.04 3.93 3.79 1uhwA5 LEU 66 H -0.07 0.42 -0.27 -0.55 8.37 7.90 1uhwA5 LEU 66 HA 0.21 -0.04 0.41 -0.75 4.35 4.18 1uhwA5 LEU 66 HB2 -0.09 0.16 0.17 -0.04 1.64 1.84 1uhwA5 LEU 66 HB3 0.05 -0.04 -0.07 -0.04 1.64 1.54 1uhwA5 LEU 66 HG -0.05 -0.01 -0.08 -0.04 1.64 1.46 1uhwA5 LEU 66 HD13 -0.21 -0.02 -0.05 -0.04 0.93 0.60 1uhwA5 LEU 66 HD23 -0.05 0.02 -0.21 -0.04 0.89 0.61 1uhwA5 LEU 67 H 0.03 0.73 0.08 -0.55 8.37 8.66 1uhwA5 LEU 67 HA 0.00 -0.09 0.41 -0.75 4.35 3.91 1uhwA5 LEU 67 HB2 0.09 -0.10 0.01 -0.04 1.64 1.61 1uhwA5 LEU 67 HB3 0.20 0.01 0.13 -0.04 1.64 1.93 1uhwA5 LEU 67 HG -0.04 0.10 -0.21 -0.04 1.64 1.46 1uhwA5 LEU 67 HD13 -0.40 -0.03 -0.11 -0.04 0.93 0.35 1uhwA5 LEU 67 HD23 0.04 -0.01 -0.16 -0.04 0.89 0.72 1uhwA5 SER 68 H 0.03 0.84 0.04 -0.55 8.46 8.82 1uhwA5 SER 68 HA -0.01 0.00 0.32 -0.75 4.49 4.05 1uhwA5 SER 68 HB2 0.01 0.19 0.14 -0.04 3.95 4.25 1uhwA5 SER 68 HB3 -0.01 -0.02 0.04 -0.04 3.93 3.89 1uhwA5 GLU 69 H -0.01 0.52 -0.08 -0.55 8.60 8.48 1uhwA5 GLU 69 HA -0.12 -0.06 0.35 -0.75 4.29 3.70 1uhwA5 GLU 69 HB2 0.01 0.13 0.19 -0.04 2.09 2.38 1uhwA5 GLU 69 HB3 -0.54 -0.08 0.02 -0.04 1.99 1.34 1uhwA5 GLU 69 HG2 0.02 0.11 0.17 -0.04 2.34 2.59 1uhwA5 GLU 69 HG3 0.18 -0.17 0.04 -0.04 2.34 2.35 1uhwA5 GLY 70 H -0.13 0.32 -0.55 -0.55 8.43 7.53 1uhwA5 GLY 70 HA2 -0.12 0.09 0.28 -0.51 4.01 3.75 1uhwA5 GLY 70 HA3 -0.20 0.11 0.88 -0.51 4.01 4.28 1uhwA5 TYR 71 H -0.14 0.43 0.11 -0.55 8.29 8.13 1uhwA5 TYR 71 HA -0.52 0.11 0.46 -0.75 4.56 3.85 1uhwA5 TYR 71 HB2 -0.15 0.11 -0.04 -0.04 3.06 2.93 1uhwA5 TYR 71 HB3 -0.24 -0.05 -0.08 -0.04 2.98 2.57 1uhwA5 TYR 71 HD2 -1.44 0.10 0.05 -0.04 7.15 5.82 1uhwA5 TYR 71 HE2 -0.13 -0.03 -0.06 -0.04 6.85 6.59 1uhwA5 LEU 72 H -0.00 0.21 -0.23 -0.55 8.37 7.80 1uhwA5 LEU 72 HA 0.00 0.21 0.66 -0.75 4.35 4.47 1uhwA5 LEU 72 HB2 -0.09 -0.08 -0.07 -0.04 1.64 1.36 1uhwA5 LEU 72 HB3 -0.10 -0.04 -0.20 -0.04 1.64 1.26 1uhwA5 LEU 72 HG 0.18 -0.09 -0.64 -0.04 1.64 1.05 1uhwA5 LEU 72 HD13 0.17 -0.03 -0.17 -0.04 0.93 0.86 1uhwA5 LEU 72 HD23 0.20 0.06 -0.22 -0.04 0.89 0.89 1uhwA5 GLN 73 H -0.31 0.66 0.10 -0.55 8.47 8.37 1uhwA5 GLN 73 HA -0.11 0.18 0.76 -0.75 4.36 4.44 1uhwA5 GLN 73 HB2 -1.40 0.16 0.11 -0.04 2.15 0.98 1uhwA5 GLN 73 HB3 -0.34 0.02 0.03 -0.04 2.02 1.69 1uhwA5 GLN 73 HG2 -0.20 0.01 -0.15 -0.04 2.40 2.01 1uhwA5 GLN 73 HG3 -0.22 -0.03 -0.02 -0.04 2.39 2.07 1uhwA5 GLN 73 HE21 -0.10 0.16 0.00 -0.04 6.97 6.99 1uhwA5 GLN 73 HE22 -0.06 -0.02 0.02 -0.04 7.69 7.59 1uhwA5 PRO 74 HA 0.04 0.17 0.61 -0.51 4.44 4.75 1uhwA5 PRO 74 HB2 0.01 -0.12 -0.07 -0.04 2.28 2.05 1uhwA5 PRO 74 HB3 0.16 -0.04 -0.04 -0.04 2.02 2.06 1uhwA5 PRO 74 HG2 0.06 0.02 0.05 -0.04 2.03 2.11 1uhwA5 PRO 74 HG3 0.09 0.07 0.01 -0.04 2.03 2.16 1uhwA5 PRO 74 HD2 0.03 0.12 0.22 -0.04 3.68 4.00 1uhwA5 PRO 74 HD3 0.04 0.28 0.27 -0.04 3.65 4.19 1uhwA5 ALA 75 H -0.20 0.39 0.17 -0.55 8.40 8.22 1uhwA5 ALA 75 HA -0.03 0.09 0.70 -0.75 4.34 4.35 1uhwA5 ALA 75 HB3 -0.23 0.03 -0.07 -0.04 1.41 1.10 1uhwA5 GLY 76 H -0.05 0.25 0.10 -0.55 8.43 8.19 1uhwA5 GLY 76 HA2 0.06 0.02 0.35 -0.51 4.01 3.93 1uhwA5 GLY 76 HA3 -0.06 0.19 1.03 -0.51 4.01 4.65 1uhwA5 ASP 77 H -0.05 0.24 0.19 -0.55 8.40 8.23 1uhwA5 ASP 77 HA -0.03 0.24 0.90 -0.75 4.63 4.98 1uhwA5 ASP 77 HB2 -0.00 0.03 0.03 -0.04 2.71 2.72 1uhwA5 ASP 77 HB3 -0.04 -0.02 0.10 -0.04 2.70 2.70 1uhwA5 LEU 78 H -0.05 0.22 0.07 -0.55 8.37 8.07 1uhwA5 LEU 78 HA -0.06 0.10 0.35 -0.75 4.35 3.99 1uhwA5 LEU 78 HB2 -0.19 0.14 -0.10 -0.04 1.64 1.45 1uhwA5 LEU 78 HB3 -0.13 0.03 0.05 -0.04 1.64 1.55 1uhwA5 LEU 78 HG -0.07 0.06 -0.00 -0.04 1.64 1.59 1uhwA5 LEU 78 HD13 -0.06 0.00 -0.13 -0.04 0.93 0.69 1uhwA5 LEU 78 HD23 -0.12 0.01 -0.07 -0.04 0.89 0.67 1uhwA5 SER 79 H -0.22 0.48 0.40 -0.55 8.46 8.57 1uhwA5 SER 79 HA -0.05 0.11 0.38 -0.75 4.49 4.17 1uhwA5 SER 79 HB2 -0.11 0.09 -0.00 -0.04 3.95 3.88 1uhwA5 SER 79 HB3 -0.61 -0.05 0.14 -0.04 3.93 3.37 1uhwA5 LYS 80 H -0.08 0.14 -0.32 -0.55 8.42 7.60 1uhwA5 LYS 80 HA 0.02 0.13 0.30 -0.75 4.32 4.01 1uhwA5 LYS 80 HB2 -0.02 -0.01 -0.11 -0.04 1.87 1.68 1uhwA5 LYS 80 HB3 -0.00 -0.01 -0.05 -0.04 1.79 1.69 1uhwA5 LYS 80 HG2 0.02 0.03 -0.06 -0.04 1.46 1.41 1uhwA5 LYS 80 HG3 0.03 0.05 -0.05 -0.04 1.46 1.45 1uhwA5 LYS 80 HD2 0.04 0.06 -0.03 -0.04 1.69 1.72 1uhwA5 LYS 80 HD3 0.02 -0.00 -0.04 -0.04 1.68 1.63 1uhwA5 LYS 80 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 1uhwA5 LYS 80 HE3 0.01 -0.06 -0.07 -0.04 2.99 2.83 1uhwA5 ASN 81 H -0.02 -0.03 -0.32 -0.55 8.53 7.61 1uhwA5 ASN 81 HA -0.00 0.05 0.24 -0.75 4.76 4.30 1uhwA5 ASN 81 HB2 -0.02 -0.23 0.05 -0.04 2.88 2.64 1uhwA5 ASN 81 HB3 -0.01 0.08 -0.09 -0.04 2.79 2.72 1uhwA5 ASN 81 HD21 -0.01 -0.11 0.05 -0.04 7.03 6.92 1uhwA5 ASN 81 HD22 -0.00 0.05 0.03 -0.04 7.74 7.78 1uhwA5 ALA 82 H -0.01 0.41 -0.88 -0.55 8.40 7.37 1uhwA5 ALA 82 HA 0.01 -0.13 0.52 -0.75 4.34 3.98 1uhwA5 ALA 82 HB3 0.01 -0.00 0.21 -0.04 1.41 1.58 1uhwA5 ALA 83 H 0.03 0.43 0.23 -0.55 8.40 8.54 1uhwA5 ALA 83 HA 0.02 -0.05 0.31 -0.75 4.34 3.86 1uhwA5 ALA 83 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1uhwA5 ASP 84 H 0.01 0.28 -0.96 -0.55 8.40 7.18 1uhwA5 ASP 84 HA 0.01 -0.03 0.30 -0.75 4.63 4.16 1uhwA5 ASP 84 HB2 0.01 -0.04 0.02 -0.04 2.71 2.65 1uhwA5 ASP 84 HB3 0.01 0.02 0.04 -0.04 2.70 2.72 1uhwA5 GLY 85 H 0.01 0.25 0.05 -0.55 8.43 8.20 1uhwA5 GLY 85 HA2 0.01 0.04 0.23 -0.51 4.01 3.78 1uhwA5 GLY 85 HA3 0.01 0.02 0.53 -0.51 4.01 4.06 1uhwA5 ILE 86 H 0.01 0.38 0.22 -0.55 8.25 8.30 1uhwA5 ILE 86 HA 0.00 0.09 0.60 -0.75 4.18 4.12 1uhwA5 ILE 86 HB 0.01 0.02 0.23 -0.04 1.89 2.11 1uhwA5 ILE 86 HG12 0.00 0.25 -0.11 -0.04 1.49 1.59 1uhwA5 ILE 86 HG13 -0.00 -0.06 -0.14 -0.04 1.21 0.97 1uhwA5 ILE 86 HG23 0.01 -0.05 -0.09 -0.04 0.93 0.76 1uhwA5 ILE 86 HD13 -0.00 -0.02 -0.03 -0.04 0.88 0.79 1uhwA5 ALA 87 H 0.01 0.08 -0.02 -0.55 8.40 7.93 1uhwA5 ALA 87 HA 0.01 0.29 0.77 -0.75 4.34 4.66 1uhwA5 ALA 87 HB3 0.01 -0.01 0.05 -0.04 1.41 1.42 1uhwA5 GLU 88 H 0.01 0.14 0.10 -0.55 8.60 8.31 1uhwA5 GLU 88 HA 0.01 0.27 0.71 -0.75 4.29 4.53 1uhwA5 GLU 88 HB2 0.01 -0.03 0.09 -0.04 2.09 2.12 1uhwA5 GLU 88 HB3 0.01 -0.01 0.06 -0.04 1.99 2.01 1uhwA5 GLU 88 HG2 0.01 0.08 0.04 -0.04 2.34 2.42 1uhwA5 GLU 88 HG3 0.01 -0.00 0.02 -0.04 2.34 2.32 1uhwA5 ASN 89 H 0.03 0.03 -0.40 -0.55 8.53 7.64 1uhwA5 ASN 89 HA 0.04 0.27 0.92 -0.75 4.76 5.23 1uhwA5 ASN 89 HB2 0.04 -0.08 0.06 -0.04 2.88 2.85 1uhwA5 ASN 89 HB3 0.07 0.14 -0.00 -0.04 2.79 2.95 1uhwA5 ASN 89 HD21 0.05 0.02 -0.04 -0.04 7.03 7.02 1uhwA5 ASN 89 HD22 0.03 -0.04 -0.05 -0.04 7.74 7.63 1uhwA5 PRO 90 HA 0.04 0.08 0.36 -0.51 4.44 4.41 1uhwA5 PRO 90 HB2 0.06 0.02 -0.07 -0.04 2.28 2.24 1uhwA5 PRO 90 HB3 0.04 0.13 -0.08 -0.04 2.02 2.06 1uhwA5 PRO 90 HG2 0.07 0.01 0.05 -0.04 2.03 2.12 1uhwA5 PRO 90 HG3 0.04 0.13 -0.02 -0.04 2.03 2.14 1uhwA5 PRO 90 HD2 0.07 0.03 0.19 -0.04 3.68 3.94 1uhwA5 PRO 90 HD3 0.04 0.26 -0.08 -0.04 3.65 3.83 1uhwA5 PHE 91 H 0.20 0.10 -0.17 -0.55 8.34 7.91 1uhwA5 PHE 91 HA 0.04 0.11 0.59 -0.75 4.62 4.60 1uhwA5 PHE 91 HB2 -0.04 -0.01 0.03 -0.04 3.15 3.08 1uhwA5 PHE 91 HB3 -0.01 0.01 -0.05 -0.04 3.06 2.96 1uhwA5 PHE 91 HD2 -0.10 -0.01 -0.27 -0.04 7.28 6.86 1uhwA5 PHE 91 HE2 -0.18 0.02 -0.06 -0.04 7.38 7.12 1uhwA5 PHE 91 HZ -0.12 -0.00 -0.12 -0.04 7.32 7.04 1uhwA5 LEU 92 H -0.12 0.17 0.10 -0.55 8.37 7.98 1uhwA5 LEU 92 HA 0.06 0.21 0.85 -0.75 4.35 4.72 1uhwA5 LEU 92 HB2 -0.08 -0.09 0.16 -0.04 1.64 1.59 1uhwA5 LEU 92 HB3 -0.04 -0.00 -0.04 -0.04 1.64 1.52 1uhwA5 LEU 92 HG -0.00 0.08 -0.18 -0.04 1.64 1.50 1uhwA5 LEU 92 HD13 0.01 -0.02 -0.38 -0.04 0.93 0.50 1uhwA5 LEU 92 HD23 -0.06 -0.02 -0.17 -0.04 0.89 0.60 1uhwA5 ASP 93 H 0.11 0.25 -0.01 -0.55 8.40 8.20 1uhwA5 ASP 93 HA 0.18 0.12 0.21 -0.75 4.63 4.38 1uhwA5 ASP 93 HB2 0.12 0.01 0.06 -0.04 2.71 2.86 1uhwA5 ASP 93 HB3 0.07 0.01 0.16 -0.04 2.70 2.89 1uhwA5 SER 94 H 0.01 0.73 0.34 -0.55 8.46 9.00 1uhwA5 SER 94 HA -0.00 0.26 0.72 -0.75 4.49 4.71 1uhwA5 SER 94 HB2 -0.04 0.01 -0.36 -0.04 3.95 3.52 1uhwA5 SER 94 HB3 -0.11 -0.23 -0.01 -0.04 3.93 3.54 1uhwA5 PRO 95 HA -0.01 -0.04 0.53 -0.51 4.44 4.41 1uhwA5 PRO 95 HB2 0.03 0.13 0.02 -0.04 2.28 2.42 1uhwA5 PRO 95 HB3 0.04 0.01 0.07 -0.04 2.02 2.10 1uhwA5 PRO 95 HG2 0.00 0.09 0.03 -0.04 2.03 2.11 1uhwA5 PRO 95 HG3 0.02 0.08 0.05 -0.04 2.03 2.14 1uhwA5 PRO 95 HD2 -0.03 0.11 0.21 -0.04 3.68 3.92 1uhwA5 PRO 95 HD3 0.00 0.19 0.19 -0.04 3.65 3.99 1uhwA5 ASP 96 H -0.16 -0.03 -0.35 -0.55 8.40 7.31 1uhwA5 ASP 96 HA -0.34 0.18 0.47 -0.75 4.63 4.18 1uhwA5 ASP 96 HB2 -0.24 -0.09 0.04 -0.04 2.71 2.38 1uhwA5 ASP 96 HB3 -0.26 0.02 -0.01 -0.04 2.70 2.41 1uhwA5 ALA 97 H -0.36 -0.01 -0.10 -0.55 8.40 7.39 1uhwA5 ALA 97 HA -0.67 0.04 0.56 -0.75 4.34 3.51 1uhwA5 ALA 97 HB3 -0.33 -0.03 0.20 -0.04 1.41 1.21 1uhwA5 PHE 98 H -0.70 0.14 0.36 -0.55 8.34 7.59 1uhwA5 PHE 98 HA -0.24 0.26 0.92 -0.75 4.62 4.81 1uhwA5 PHE 98 HB2 -0.45 0.17 0.27 -0.04 3.15 3.10 1uhwA5 PHE 98 HB3 -0.25 0.04 0.13 -0.04 3.06 2.95 1uhwA5 PHE 98 HD2 -0.23 0.06 0.14 -0.04 7.28 7.21 1uhwA5 PHE 98 HE2 -0.06 -0.09 0.07 -0.04 7.38 7.26 1uhwA5 PHE 98 HZ -0.03 -0.11 0.05 -0.04 7.32 7.18 1uhwA5 TYR 99 H 0.06 0.21 0.07 -0.55 8.29 8.08 1uhwA5 TYR 99 HA 0.01 0.36 0.87 -0.75 4.56 5.04 1uhwA5 TYR 99 HB2 -0.10 -0.14 -0.16 -0.04 3.06 2.62 1uhwA5 TYR 99 HB3 -0.12 0.06 -0.22 -0.04 2.98 2.66 1uhwA5 TYR 99 HD2 -0.20 0.03 -0.51 -0.04 7.15 6.43 1uhwA5 TYR 99 HE2 -0.46 -0.04 -0.09 -0.04 6.85 6.23 1uhwA5 TYR 100 H -0.03 0.72 0.28 -0.55 8.29 8.70 1uhwA5 TYR 100 HA -0.28 0.07 0.86 -0.75 4.56 4.45 1uhwA5 TYR 100 HB2 0.01 0.30 0.20 -0.04 3.06 3.53 1uhwA5 TYR 100 HB3 -0.02 -0.10 -0.10 -0.04 2.98 2.72 1uhwA5 TYR 100 HD2 0.03 0.22 -0.06 -0.04 7.15 7.29 1uhwA5 TYR 100 HE2 0.04 0.10 -0.19 -0.04 6.85 6.76 1uhwA5 PHE 101 H -0.32 0.13 0.14 -0.55 8.34 7.73 1uhwA5 PHE 101 HA 0.06 0.26 0.51 -0.75 4.62 4.69 1uhwA5 PHE 101 HB2 0.10 -0.11 0.05 -0.04 3.15 3.16 1uhwA5 PHE 101 HB3 0.19 0.07 0.00 -0.04 3.06 3.29 1uhwA5 PHE 101 HD2 0.17 0.16 0.02 -0.04 7.28 7.58 1uhwA5 PHE 101 HE2 -0.01 0.03 -0.12 -0.04 7.38 7.24 1uhwA5 PHE 101 HZ -0.18 -0.03 -0.09 -0.04 7.32 6.98 1uhwA5 PRO 102 HA 0.09 0.10 0.53 -0.51 4.44 4.65 1uhwA5 PRO 102 HB2 0.05 -0.02 0.21 -0.04 2.28 2.48 1uhwA5 PRO 102 HB3 -0.01 0.01 0.12 -0.04 2.02 2.10 1uhwA5 PRO 102 HG2 0.07 -0.05 0.13 -0.04 2.03 2.14 1uhwA5 PRO 102 HG3 -0.04 0.40 0.15 -0.04 2.03 2.50 1uhwA5 PRO 102 HD2 0.40 0.04 0.15 -0.04 3.68 4.24 1uhwA5 PRO 102 HD3 0.15 0.20 0.08 -0.04 3.65 4.04 1uhwA5 ASP 103 H 0.22 0.52 0.21 -0.55 8.40 8.80 1uhwA5 ASP 103 HA 0.10 0.00 0.32 -0.75 4.63 4.30 1uhwA5 ASP 103 HB2 0.12 0.09 -0.56 -0.04 2.71 2.33 1uhwA5 ASP 103 HB3 0.08 -0.03 -0.20 -0.04 2.70 2.51 1uhwA5 SER 104 H 0.24 0.30 0.10 -0.55 8.46 8.55 1uhwA5 SER 104 HA 0.08 0.20 0.99 -0.75 4.49 5.01 1uhwA5 SER 104 HB2 0.19 -0.03 0.05 -0.04 3.95 4.11 1uhwA5 SER 104 HB3 0.06 0.03 0.03 -0.04 3.93 4.01 1uhwA5 GLY 105 H 0.16 0.18 0.14 -0.55 8.43 8.36 1uhwA5 GLY 105 HA2 0.15 0.37 0.26 -0.51 4.01 4.28 1uhwA5 GLY 105 HA3 0.02 0.15 0.73 -0.51 4.01 4.40 1uhwA5 PRO 106 HA -0.01 0.05 0.61 -0.51 4.44 4.58 1uhwA5 PRO 106 HB2 -0.08 -0.02 -0.03 -0.04 2.28 2.11 1uhwA5 PRO 106 HB3 -0.09 0.08 0.19 -0.04 2.02 2.17 1uhwA5 PRO 106 HG2 -0.09 0.02 0.07 -0.04 2.03 1.99 1uhwA5 PRO 106 HG3 0.01 -0.03 0.09 -0.04 2.03 2.05 1uhwA5 PRO 106 HD2 -0.23 0.15 0.18 -0.04 3.68 3.74 1uhwA5 PRO 106 HD3 -0.14 0.30 0.23 -0.04 3.65 4.00 1uhwA5 SER 107 H -0.01 0.21 0.16 -0.55 8.46 8.28 1uhwA5 SER 107 HA 0.00 0.12 0.80 -0.75 4.49 4.66 1uhwA5 SER 107 HB2 0.03 0.00 0.07 -0.04 3.95 4.01 1uhwA5 SER 107 HB3 0.02 0.01 -0.03 -0.04 3.93 3.89 1uhwA5 SER 108 H -0.01 0.10 -0.05 -0.55 8.46 7.95 1uhwA5 SER 108 HA -0.01 0.23 0.89 -0.75 4.49 4.84 1uhwA5 SER 108 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 1uhwA5 SER 108 HB3 -0.04 0.06 0.02 -0.04 3.93 3.93 1uhwA5 GLY 109 H -0.02 0.19 0.04 -0.55 8.43 8.10 1uhwA5 GLY 109 HA2 -0.00 0.10 0.16 -0.51 4.01 3.75 1uhwA5 GLY 109 HA3 -0.01 0.20 0.42 -0.51 4.01 4.12