============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. HIS 14 0.900 -9.555 5.494 -3.558 -99.200 -91.000 PHE 17 1.000 -0.971 5.006 7.840 -99.200 -91.000 PHE 34 1.000 2.533 0.979 -3.428 -99.200 -91.000 PHE 37 1.000 0.664 -3.523 -9.329 -99.200 -91.000 PHE 40 1.000 4.713 5.830 -9.443 -99.200 -91.000 HIS 50 0.900 13.799 7.082 6.728 -99.200 -91.000 PHE 54 1.000 -1.854 8.205 3.503 -99.200 -91.000 PHE 57 1.000 -1.174 0.841 -6.721 -99.200 -91.000 PHE 73 1.000 8.826 -6.789 -0.494 -99.200 -91.000 PHE 85 1.000 -7.863 -2.428 4.037 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2u1aA19 MET 1 HA -0.05 0.04 0.18 -0.75 4.52 3.94 2u1aA19 MET 1 HB2 -0.02 0.01 0.04 -0.04 2.15 2.14 2u1aA19 MET 1 HB3 -0.02 0.00 0.05 -0.04 2.03 2.02 2u1aA19 MET 1 HG2 -0.01 -0.03 0.01 -0.04 2.63 2.57 2u1aA19 MET 1 HG3 -0.01 -0.03 -0.08 -0.04 2.56 2.40 2u1aA19 MET 1 HE3 0.00 -0.02 -0.10 -0.04 2.10 1.95 2u1aA19 ALA 2 H -0.03 0.24 0.18 -0.55 8.40 8.24 2u1aA19 ALA 2 HA -0.02 0.19 0.74 -0.75 4.34 4.50 2u1aA19 ALA 2 HB3 -0.03 -0.06 -0.04 -0.04 1.41 1.24 2u1aA19 PRO 3 HA -0.01 0.17 0.61 -0.51 4.44 4.70 2u1aA19 PRO 3 HB2 -0.01 0.02 0.13 -0.04 2.28 2.38 2u1aA19 PRO 3 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 2u1aA19 PRO 3 HG2 -0.01 0.04 -0.03 -0.04 2.03 1.99 2u1aA19 PRO 3 HG3 -0.00 0.04 0.05 -0.04 2.03 2.08 2u1aA19 PRO 3 HD2 -0.01 0.09 0.11 -0.04 3.68 3.83 2u1aA19 PRO 3 HD3 -0.01 0.19 0.22 -0.04 3.65 4.01 2u1aA19 ALA 4 H -0.02 0.05 -0.40 -0.55 8.40 7.49 2u1aA19 ALA 4 HA -0.01 0.09 0.34 -0.75 4.34 4.01 2u1aA19 ALA 4 HB3 -0.01 0.03 0.03 -0.04 1.41 1.41 2u1aA19 GLN 5 H -0.02 0.20 -0.15 -0.55 8.47 7.95 2u1aA19 GLN 5 HA -0.03 0.14 0.68 -0.75 4.36 4.39 2u1aA19 GLN 5 HB2 -0.04 -0.03 -0.13 -0.04 2.15 1.91 2u1aA19 GLN 5 HB3 -0.04 -0.00 0.10 -0.04 2.02 2.03 2u1aA19 GLN 5 HG2 -0.07 0.05 -0.04 -0.04 2.40 2.30 2u1aA19 GLN 5 HG3 -0.06 0.07 -0.28 -0.04 2.39 2.07 2u1aA19 GLN 5 HE21 -0.07 0.01 -0.02 -0.04 6.97 6.85 2u1aA19 GLN 5 HE22 -0.05 -0.03 -0.02 -0.04 7.69 7.54 2u1aA19 PRO 6 HA -0.03 0.22 0.62 -0.51 4.44 4.73 2u1aA19 PRO 6 HB2 -0.02 0.03 0.10 -0.04 2.28 2.34 2u1aA19 PRO 6 HB3 -0.02 0.04 0.00 -0.04 2.02 2.01 2u1aA19 PRO 6 HG2 -0.02 0.00 0.08 -0.04 2.03 2.05 2u1aA19 PRO 6 HG3 -0.02 0.05 -0.03 -0.04 2.03 1.99 2u1aA19 PRO 6 HD2 -0.03 0.10 0.06 -0.04 3.68 3.76 2u1aA19 PRO 6 HD3 -0.03 0.21 -0.07 -0.04 3.65 3.72 2u1aA19 LEU 7 H -0.03 0.08 0.07 -0.55 8.37 7.94 2u1aA19 LEU 7 HA -0.03 -0.03 0.39 -0.75 4.35 3.93 2u1aA19 LEU 7 HB2 -0.07 0.04 -0.45 -0.04 1.64 1.12 2u1aA19 LEU 7 HB3 -0.08 -0.06 0.14 -0.04 1.64 1.60 2u1aA19 LEU 7 HG -0.04 -0.03 0.04 -0.04 1.64 1.57 2u1aA19 LEU 7 HD13 -0.06 -0.00 -0.08 -0.04 0.93 0.74 2u1aA19 LEU 7 HD23 -0.06 -0.01 -0.05 -0.04 0.89 0.73 2u1aA19 SER 8 H -0.07 0.32 0.23 -0.55 8.46 8.40 2u1aA19 SER 8 HA -0.02 0.15 0.73 -0.75 4.49 4.60 2u1aA19 SER 8 HB2 -0.03 0.02 -0.03 -0.04 3.95 3.87 2u1aA19 SER 8 HB3 -0.07 0.02 0.16 -0.04 3.93 4.00 2u1aA19 GLU 9 H -0.02 0.08 0.12 -0.55 8.60 8.22 2u1aA19 GLU 9 HA -0.02 0.26 0.86 -0.75 4.29 4.64 2u1aA19 GLU 9 HB2 -0.00 0.01 0.24 -0.04 2.09 2.30 2u1aA19 GLU 9 HB3 -0.01 0.01 -0.03 -0.04 1.99 1.92 2u1aA19 GLU 9 HG2 0.01 -0.04 0.02 -0.04 2.34 2.29 2u1aA19 GLU 9 HG3 0.01 -0.03 -0.08 -0.04 2.34 2.20 2u1aA19 ASN 10 H -0.07 0.15 -0.11 -0.55 8.53 7.96 2u1aA19 ASN 10 HA -0.04 0.11 0.43 -0.75 4.76 4.50 2u1aA19 ASN 10 HB2 0.01 -0.02 -0.37 -0.04 2.88 2.46 2u1aA19 ASN 10 HB3 0.01 -0.08 0.07 -0.04 2.79 2.75 2u1aA19 ASN 10 HD21 0.02 -0.08 0.10 -0.04 7.03 7.03 2u1aA19 ASN 10 HD22 0.00 0.47 0.36 -0.04 7.74 8.54 2u1aA19 PRO 11 HA -0.46 -0.12 0.23 -0.51 4.44 3.57 2u1aA19 PRO 11 HB2 -0.67 0.09 -0.06 -0.04 2.28 1.60 2u1aA19 PRO 11 HB3 -2.16 -0.01 0.10 -0.04 2.02 -0.09 2u1aA19 PRO 11 HG2 -0.20 -0.01 0.08 -0.04 2.03 1.87 2u1aA19 PRO 11 HG3 -0.13 0.07 0.07 -0.04 2.03 2.00 2u1aA19 PRO 11 HD2 -0.07 -0.07 0.19 -0.04 3.68 3.69 2u1aA19 PRO 11 HD3 -0.01 0.09 0.12 -0.04 3.65 3.81 2u1aA19 PRO 12 HA -0.53 -0.04 0.38 -0.51 4.44 3.73 2u1aA19 PRO 12 HB2 -0.13 -0.00 -0.04 -0.04 2.28 2.06 2u1aA19 PRO 12 HB3 -0.17 0.02 0.05 -0.04 2.02 1.88 2u1aA19 PRO 12 HG2 -0.11 0.02 0.05 -0.04 2.03 1.94 2u1aA19 PRO 12 HG3 -0.16 0.02 0.02 -0.04 2.03 1.86 2u1aA19 PRO 12 HD2 -0.13 0.11 0.19 -0.04 3.68 3.80 2u1aA19 PRO 12 HD3 -0.15 0.17 0.39 -0.04 3.65 4.02 2u1aA19 ASN 13 H -0.09 0.05 0.09 -0.55 8.53 8.04 2u1aA19 ASN 13 HA -0.20 0.34 0.83 -0.75 4.76 4.97 2u1aA19 ASN 13 HB2 0.19 -0.21 0.07 -0.04 2.88 2.88 2u1aA19 ASN 13 HB3 0.07 0.02 0.09 -0.04 2.79 2.93 2u1aA19 ASN 13 HD21 -0.04 -0.02 -0.28 -0.04 7.03 6.65 2u1aA19 ASN 13 HD22 -0.11 -0.02 -0.06 -0.04 7.74 7.50 2u1aA19 HIS 14 H -0.58 0.28 0.13 -0.55 8.41 7.70 2u1aA19 HIS 14 HA 0.11 -0.01 0.32 -0.75 4.63 4.29 2u1aA19 HIS 14 HB2 0.13 0.19 0.04 -0.04 3.26 3.59 2u1aA19 HIS 14 HB3 0.09 -0.21 0.02 -0.04 3.20 3.05 2u1aA19 HIS 14 HD2 0.05 -0.01 0.09 -0.04 6.97 7.05 2u1aA19 HIS 14 HE1 0.06 0.02 -0.00 -0.04 7.75 7.79 2u1aA19 ILE 15 H 0.27 0.08 -0.82 -0.55 8.25 7.22 2u1aA19 ILE 15 HA 0.24 0.12 0.86 -0.75 4.18 4.64 2u1aA19 ILE 15 HB 0.30 -0.03 0.03 -0.04 1.89 2.15 2u1aA19 ILE 15 HG12 0.24 -0.03 0.01 -0.04 1.49 1.66 2u1aA19 ILE 15 HG13 0.18 0.03 -0.26 -0.04 1.21 1.12 2u1aA19 ILE 15 HG23 0.21 -0.00 -0.26 -0.04 0.93 0.83 2u1aA19 ILE 15 HD13 0.26 0.01 -0.09 -0.04 0.88 1.02 2u1aA19 LEU 16 H 0.15 0.84 0.18 -0.55 8.37 8.99 2u1aA19 LEU 16 HA 0.02 0.12 0.60 -0.75 4.35 4.33 2u1aA19 LEU 16 HB2 0.20 0.03 0.05 -0.04 1.64 1.87 2u1aA19 LEU 16 HB3 0.08 -0.02 -0.25 -0.04 1.64 1.42 2u1aA19 LEU 16 HG 0.23 -0.12 -0.40 -0.04 1.64 1.31 2u1aA19 LEU 16 HD13 0.42 0.02 -0.05 -0.04 0.93 1.28 2u1aA19 LEU 16 HD23 0.18 0.01 -0.09 -0.04 0.89 0.95 2u1aA19 PHE 17 H -0.16 0.71 0.06 -0.55 8.34 8.40 2u1aA19 PHE 17 HA -0.37 0.37 1.17 -0.75 4.62 5.04 2u1aA19 PHE 17 HB2 -1.87 -0.10 0.06 -0.04 3.15 1.20 2u1aA19 PHE 17 HB3 -0.84 0.03 0.04 -0.04 3.06 2.25 2u1aA19 PHE 17 HD2 -0.17 0.04 -0.12 -0.04 7.28 6.99 2u1aA19 PHE 17 HE2 -0.03 -0.04 -0.10 -0.04 7.38 7.17 2u1aA19 PHE 17 HZ -0.02 -0.02 -0.08 -0.04 7.32 7.16 2u1aA19 LEU 18 H -0.50 0.75 0.45 -0.55 8.37 8.53 2u1aA19 LEU 18 HA -1.44 0.01 0.26 -0.75 4.35 2.42 2u1aA19 LEU 18 HB2 -0.56 0.19 0.54 -0.04 1.64 1.77 2u1aA19 LEU 18 HB3 -0.33 0.04 -0.21 -0.04 1.64 1.10 2u1aA19 LEU 18 HG -0.45 -0.02 0.21 -0.04 1.64 1.34 2u1aA19 LEU 18 HD13 -0.35 0.02 0.06 -0.04 0.93 0.62 2u1aA19 LEU 18 HD23 -0.19 0.05 -0.06 -0.04 0.89 0.65 2u1aA19 THR 19 H -0.28 0.47 0.41 -0.55 8.28 8.34 2u1aA19 THR 19 HA -0.07 0.00 0.88 -0.75 4.39 4.44 2u1aA19 THR 19 HB -0.03 0.16 0.36 -0.04 4.32 4.77 2u1aA19 THR 19 HG23 -0.05 -0.05 -0.04 -0.04 1.22 1.04 2u1aA19 ASN 20 H -0.03 0.22 0.29 -0.55 8.53 8.46 2u1aA19 ASN 20 HA -0.03 0.02 0.30 -0.75 4.76 4.30 2u1aA19 ASN 20 HB2 -0.05 0.03 0.08 -0.04 2.88 2.90 2u1aA19 ASN 20 HB3 -0.03 -0.10 0.54 -0.04 2.79 3.16 2u1aA19 ASN 20 HD21 -0.01 -0.14 0.01 -0.04 7.03 6.84 2u1aA19 ASN 20 HD22 -0.03 -0.02 0.02 -0.04 7.74 7.67 2u1aA19 LEU 21 H -0.01 0.06 0.18 -0.55 8.37 8.05 2u1aA19 LEU 21 HA -0.04 0.21 0.89 -0.75 4.35 4.66 2u1aA19 LEU 21 HB2 0.01 0.22 -0.05 -0.04 1.64 1.78 2u1aA19 LEU 21 HB3 -0.03 -0.03 -0.04 -0.04 1.64 1.51 2u1aA19 LEU 21 HG -0.02 -0.03 -0.68 -0.04 1.64 0.87 2u1aA19 LEU 21 HD13 0.00 -0.08 -0.27 -0.04 0.93 0.53 2u1aA19 LEU 21 HD23 0.01 0.01 -0.24 -0.04 0.89 0.63 2u1aA19 PRO 22 HA 0.01 0.08 0.32 -0.51 4.44 4.34 2u1aA19 PRO 22 HB2 -0.00 -0.25 0.12 -0.04 2.28 2.10 2u1aA19 PRO 22 HB3 -0.00 0.10 0.17 -0.04 2.02 2.25 2u1aA19 PRO 22 HG2 -0.05 -0.03 0.03 -0.04 2.03 1.94 2u1aA19 PRO 22 HG3 -0.03 0.20 0.06 -0.04 2.03 2.22 2u1aA19 PRO 22 HD2 -0.06 0.05 0.21 -0.04 3.68 3.84 2u1aA19 PRO 22 HD3 -0.03 0.28 0.10 -0.04 3.65 3.96 2u1aA19 GLU 23 H 0.03 0.09 0.19 -0.55 8.60 8.36 2u1aA19 GLU 23 HA 0.17 0.30 0.72 -0.75 4.29 4.72 2u1aA19 GLU 23 HB2 0.08 0.02 0.08 -0.04 2.09 2.23 2u1aA19 GLU 23 HB3 0.05 -0.05 0.09 -0.04 1.99 2.04 2u1aA19 GLU 23 HG2 0.08 0.01 0.02 -0.04 2.34 2.40 2u1aA19 GLU 23 HG3 0.30 0.08 0.06 -0.04 2.34 2.75 2u1aA19 GLU 24 H 0.01 0.00 0.02 -0.55 8.60 8.08 2u1aA19 GLU 24 HA -0.02 0.14 0.50 -0.75 4.29 4.16 2u1aA19 GLU 24 HB2 -0.01 -0.04 0.09 -0.04 2.09 2.09 2u1aA19 GLU 24 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 2u1aA19 GLU 24 HG2 -0.01 0.01 0.04 -0.04 2.34 2.34 2u1aA19 GLU 24 HG3 -0.00 -0.00 -0.02 -0.04 2.34 2.27 2u1aA19 THR 25 H -0.00 -0.01 -0.85 -0.55 8.28 6.86 2u1aA19 THR 25 HA -0.04 -0.00 0.34 -0.75 4.39 3.93 2u1aA19 THR 25 HB -0.02 -0.06 -0.14 -0.04 4.32 4.06 2u1aA19 THR 25 HG23 0.05 0.03 -0.27 -0.04 1.22 0.99 2u1aA19 ASN 26 H -0.00 0.07 0.18 -0.55 8.53 8.24 2u1aA19 ASN 26 HA -0.02 0.29 0.62 -0.75 4.76 4.89 2u1aA19 ASN 26 HB2 -0.05 -0.06 0.23 -0.04 2.88 2.97 2u1aA19 ASN 26 HB3 -0.06 0.33 -0.28 -0.04 2.79 2.75 2u1aA19 ASN 26 HD21 -0.02 0.27 -0.07 -0.04 7.03 7.17 2u1aA19 ASN 26 HD22 -0.00 -0.01 -0.07 -0.04 7.74 7.62 2u1aA19 GLU 27 H 0.00 0.24 0.31 -0.55 8.60 8.60 2u1aA19 GLU 27 HA 0.04 0.02 0.49 -0.75 4.29 4.09 2u1aA19 GLU 27 HB2 0.04 0.07 -0.01 -0.04 2.09 2.16 2u1aA19 GLU 27 HB3 0.03 -0.14 -0.05 -0.04 1.99 1.79 2u1aA19 GLU 27 HG2 0.01 0.07 0.08 -0.04 2.34 2.46 2u1aA19 GLU 27 HG3 0.01 -0.23 0.20 -0.04 2.34 2.29 2u1aA19 LEU 28 H 0.02 0.16 -0.05 -0.55 8.37 7.95 2u1aA19 LEU 28 HA 0.06 0.16 0.52 -0.75 4.35 4.33 2u1aA19 LEU 28 HB2 0.02 0.07 0.08 -0.04 1.64 1.77 2u1aA19 LEU 28 HB3 0.01 -0.00 0.09 -0.04 1.64 1.70 2u1aA19 LEU 28 HG 0.01 0.01 -0.33 -0.04 1.64 1.29 2u1aA19 LEU 28 HD13 0.01 0.01 0.05 -0.04 0.93 0.96 2u1aA19 LEU 28 HD23 0.00 0.02 -0.02 -0.04 0.89 0.85 2u1aA19 MET 29 H 0.03 0.04 -0.52 -0.55 8.47 7.47 2u1aA19 MET 29 HA 0.04 0.14 0.44 -0.75 4.52 4.39 2u1aA19 MET 29 HB2 0.01 -0.01 0.11 -0.04 2.15 2.22 2u1aA19 MET 29 HB3 0.03 0.12 0.21 -0.04 2.03 2.35 2u1aA19 MET 29 HG2 -0.02 0.01 -0.02 -0.04 2.63 2.56 2u1aA19 MET 29 HG3 0.03 0.01 -0.00 -0.04 2.56 2.56 2u1aA19 MET 29 HE3 -0.03 0.03 -0.07 -0.04 2.10 1.99 2u1aA19 LEU 30 H 0.07 0.54 0.01 -0.55 8.37 8.44 2u1aA19 LEU 30 HA 0.29 0.06 0.31 -0.75 4.35 4.25 2u1aA19 LEU 30 HB2 0.07 0.06 0.17 -0.04 1.64 1.90 2u1aA19 LEU 30 HB3 0.02 -0.03 -0.13 -0.04 1.64 1.46 2u1aA19 LEU 30 HG 0.04 -0.02 -0.12 -0.04 1.64 1.50 2u1aA19 LEU 30 HD13 0.09 -0.00 -0.12 -0.04 0.93 0.85 2u1aA19 LEU 30 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 2u1aA19 SER 31 H 0.12 0.16 -0.70 -0.55 8.46 7.49 2u1aA19 SER 31 HA 0.41 0.03 0.29 -0.75 4.49 4.47 2u1aA19 SER 31 HB2 0.16 0.10 0.14 -0.04 3.95 4.32 2u1aA19 SER 31 HB3 0.07 -0.06 0.21 -0.04 3.93 4.11 2u1aA19 MET 32 H 0.02 0.54 -0.16 -0.55 8.47 8.33 2u1aA19 MET 32 HA -0.21 0.06 0.39 -0.75 4.52 4.01 2u1aA19 MET 32 HB2 0.00 0.08 0.15 -0.04 2.15 2.34 2u1aA19 MET 32 HB3 -0.04 -0.02 0.03 -0.04 2.03 1.95 2u1aA19 MET 32 HG2 -0.08 -0.02 0.03 -0.04 2.63 2.52 2u1aA19 MET 32 HG3 -0.02 0.14 0.13 -0.04 2.56 2.77 2u1aA19 MET 32 HE3 0.01 0.05 0.01 -0.04 2.10 2.12 2u1aA19 LEU 33 H 0.13 0.47 -0.40 -0.55 8.37 8.02 2u1aA19 LEU 33 HA 0.07 0.05 0.43 -0.75 4.35 4.15 2u1aA19 LEU 33 HB2 0.28 0.02 0.12 -0.04 1.64 2.02 2u1aA19 LEU 33 HB3 0.17 -0.01 -0.09 -0.04 1.64 1.66 2u1aA19 LEU 33 HG 0.13 -0.00 -0.02 -0.04 1.64 1.71 2u1aA19 LEU 33 HD13 0.22 -0.03 -0.11 -0.04 0.93 0.97 2u1aA19 LEU 33 HD23 0.19 -0.00 -0.01 -0.04 0.89 1.02 2u1aA19 PHE 34 H 0.38 0.49 -0.29 -0.55 8.34 8.38 2u1aA19 PHE 34 HA 0.34 0.07 0.60 -0.75 4.62 4.88 2u1aA19 PHE 34 HB2 0.20 0.23 0.08 -0.04 3.15 3.62 2u1aA19 PHE 34 HB3 -0.05 -0.13 -0.04 -0.04 3.06 2.80 2u1aA19 PHE 34 HD2 -0.32 0.01 -0.06 -0.04 7.28 6.87 2u1aA19 PHE 34 HE2 0.33 -0.02 -0.12 -0.04 7.38 7.53 2u1aA19 PHE 34 HZ 0.17 0.02 -0.14 -0.04 7.32 7.33 2u1aA19 ASN 35 H -0.10 0.17 -0.55 -0.55 8.53 7.50 2u1aA19 ASN 35 HA -0.69 0.05 0.41 -0.75 4.76 3.78 2u1aA19 ASN 35 HB2 -0.97 0.08 0.06 -0.04 2.88 2.01 2u1aA19 ASN 35 HB3 -0.31 0.07 0.17 -0.04 2.79 2.68 2u1aA19 ASN 35 HD21 -0.19 -0.04 -0.06 -0.04 7.03 6.70 2u1aA19 ASN 35 HD22 -0.14 -0.04 -0.08 -0.04 7.74 7.44 2u1aA19 GLN 36 H -0.06 0.43 -0.33 -0.55 8.47 7.96 2u1aA19 GLN 36 HA -0.19 -0.05 0.29 -0.75 4.36 3.65 2u1aA19 GLN 36 HB2 -0.03 0.23 0.00 -0.04 2.15 2.31 2u1aA19 GLN 36 HB3 -0.76 -0.09 -0.10 -0.04 2.02 1.03 2u1aA19 GLN 36 HG2 -0.13 -0.06 0.09 -0.04 2.40 2.26 2u1aA19 GLN 36 HG3 -0.03 0.04 0.18 -0.04 2.39 2.55 2u1aA19 GLN 36 HE21 0.07 0.06 0.04 -0.04 6.97 7.10 2u1aA19 GLN 36 HE22 0.01 -0.04 -0.02 -0.04 7.69 7.60 2u1aA19 PHE 37 H 0.24 0.19 -0.98 -0.55 8.34 7.24 2u1aA19 PHE 37 HA 0.13 0.09 0.69 -0.75 4.62 4.78 2u1aA19 PHE 37 HB2 0.69 0.15 0.07 -0.04 3.15 4.02 2u1aA19 PHE 37 HB3 0.47 -0.23 0.04 -0.04 3.06 3.31 2u1aA19 PHE 37 HD2 0.14 0.05 0.00 -0.04 7.28 7.44 2u1aA19 PHE 37 HE2 -0.05 0.03 -0.06 -0.04 7.38 7.26 2u1aA19 PHE 37 HZ -0.06 0.06 -0.26 -0.04 7.32 7.02 2u1aA19 PRO 38 HA 0.17 0.15 0.37 -0.51 4.44 4.62 2u1aA19 PRO 38 HB2 0.14 0.02 -0.01 -0.04 2.28 2.38 2u1aA19 PRO 38 HB3 0.11 0.05 0.12 -0.04 2.02 2.26 2u1aA19 PRO 38 HG2 0.23 -0.12 0.09 -0.04 2.03 2.19 2u1aA19 PRO 38 HG3 0.13 0.06 0.09 -0.04 2.03 2.27 2u1aA19 PRO 38 HD2 0.29 0.05 0.28 -0.04 3.68 4.26 2u1aA19 PRO 38 HD3 0.10 0.21 0.20 -0.04 3.65 4.12 2u1aA19 GLY 39 H 0.43 0.04 -0.42 -0.55 8.43 7.93 2u1aA19 GLY 39 HA2 0.25 0.02 0.32 -0.51 4.01 4.09 2u1aA19 GLY 39 HA3 0.60 -0.11 0.20 -0.51 4.01 4.18 2u1aA19 PHE 40 H 0.36 0.48 -0.53 -0.55 8.34 8.10 2u1aA19 PHE 40 HA -0.22 -0.06 0.16 -0.75 4.62 3.74 2u1aA19 PHE 40 HB2 0.07 0.36 0.16 -0.04 3.15 3.69 2u1aA19 PHE 40 HB3 0.04 0.01 0.09 -0.04 3.06 3.17 2u1aA19 PHE 40 HD2 0.03 -0.04 -0.19 -0.04 7.28 7.04 2u1aA19 PHE 40 HE2 0.02 -0.09 -0.05 -0.04 7.38 7.23 2u1aA19 PHE 40 HZ 0.01 -0.10 -0.07 -0.04 7.32 7.12 2u1aA19 LYS 41 H -0.25 -0.00 0.29 -0.55 8.42 7.91 2u1aA19 LYS 41 HA -0.25 0.14 0.89 -0.75 4.32 4.34 2u1aA19 LYS 41 HB2 -0.07 -0.20 0.41 -0.04 1.87 1.98 2u1aA19 LYS 41 HB3 -0.11 -0.04 0.11 -0.04 1.79 1.71 2u1aA19 LYS 41 HG2 -0.09 0.04 0.12 -0.04 1.46 1.49 2u1aA19 LYS 41 HG3 -0.02 -0.08 0.13 -0.04 1.46 1.45 2u1aA19 LYS 41 HD2 -0.05 -0.03 -0.05 -0.04 1.69 1.52 2u1aA19 LYS 41 HD3 -0.08 -0.02 -0.03 -0.04 1.68 1.51 2u1aA19 LYS 41 HE2 -0.03 0.02 0.04 -0.04 2.99 2.98 2u1aA19 LYS 41 HE3 -0.04 0.00 0.02 -0.04 2.99 2.94 2u1aA19 GLU 42 H -0.20 0.60 0.36 -0.55 8.60 8.81 2u1aA19 GLU 42 HA -0.23 0.17 0.82 -0.75 4.29 4.30 2u1aA19 GLU 42 HB2 -0.12 0.10 -0.08 -0.04 2.09 1.95 2u1aA19 GLU 42 HB3 -0.08 -0.11 0.08 -0.04 1.99 1.84 2u1aA19 GLU 42 HG2 -0.09 -0.03 -0.08 -0.04 2.34 2.10 2u1aA19 GLU 42 HG3 -0.08 0.01 -0.20 -0.04 2.34 2.03 2u1aA19 VAL 43 H -0.11 0.27 0.09 -0.55 8.24 7.94 2u1aA19 VAL 43 HA -0.19 0.08 0.75 -0.75 4.13 4.02 2u1aA19 VAL 43 HB -0.00 -0.06 -0.17 -0.04 2.12 1.85 2u1aA19 VAL 43 HG13 -0.11 0.05 -0.32 -0.04 0.97 0.55 2u1aA19 VAL 43 HG23 0.08 0.00 -0.04 -0.04 0.95 0.95 2u1aA19 ARG 44 H -0.02 0.48 0.07 -0.55 8.46 8.45 2u1aA19 ARG 44 HA 0.01 0.14 0.95 -0.75 4.34 4.68 2u1aA19 ARG 44 HB2 -0.00 0.04 -0.01 -0.04 1.90 1.89 2u1aA19 ARG 44 HB3 0.10 -0.09 0.34 -0.04 1.80 2.11 2u1aA19 ARG 44 HG2 0.01 -0.09 -0.00 -0.04 1.67 1.56 2u1aA19 ARG 44 HG3 -0.03 0.05 0.03 -0.04 1.67 1.68 2u1aA19 ARG 44 HD2 -0.04 0.00 0.01 -0.04 3.22 3.15 2u1aA19 ARG 44 HD3 -0.09 0.03 0.03 -0.04 3.22 3.15 2u1aA19 LEU 45 H 0.03 0.24 -0.10 -0.55 8.37 8.00 2u1aA19 LEU 45 HA 0.08 0.19 0.67 -0.75 4.35 4.54 2u1aA19 LEU 45 HB2 0.04 0.02 -0.23 -0.04 1.64 1.42 2u1aA19 LEU 45 HB3 0.04 -0.01 -0.13 -0.04 1.64 1.50 2u1aA19 LEU 45 HG 0.09 0.01 -0.34 -0.04 1.64 1.35 2u1aA19 LEU 45 HD13 0.07 -0.00 -0.36 -0.04 0.93 0.59 2u1aA19 LEU 45 HD23 0.03 0.02 -0.20 -0.04 0.89 0.69 2u1aA19 VAL 46 H 0.10 0.12 0.14 -0.55 8.24 8.04 2u1aA19 VAL 46 HA 0.17 0.16 0.43 -0.75 4.13 4.13 2u1aA19 VAL 46 HB 0.04 -0.02 -0.38 -0.04 2.12 1.71 2u1aA19 VAL 46 HG13 0.03 0.02 -0.17 -0.04 0.97 0.82 2u1aA19 VAL 46 HG23 -0.03 -0.03 0.25 -0.04 0.95 1.10 2u1aA19 PRO 47 HA 0.07 0.24 0.56 -0.51 4.44 4.80 2u1aA19 PRO 47 HB2 0.01 -0.01 0.24 -0.04 2.28 2.49 2u1aA19 PRO 47 HB3 0.02 0.09 0.14 -0.04 2.02 2.23 2u1aA19 PRO 47 HG2 0.00 -0.12 0.17 -0.04 2.03 2.04 2u1aA19 PRO 47 HG3 0.02 0.16 0.13 -0.04 2.03 2.30 2u1aA19 PRO 47 HD2 0.09 -0.09 0.25 -0.04 3.68 3.89 2u1aA19 PRO 47 HD3 0.06 0.18 0.19 -0.04 3.65 4.04 2u1aA19 GLY 48 H -0.01 0.15 0.13 -0.55 8.43 8.15 2u1aA19 GLY 48 HA2 0.02 0.25 0.69 -0.51 4.01 4.46 2u1aA19 GLY 48 HA3 -0.04 0.01 0.36 -0.51 4.01 3.83 2u1aA19 ARG 49 H -0.13 -0.13 -0.59 -0.55 8.46 7.05 2u1aA19 ARG 49 HA -0.22 0.22 0.67 -0.75 4.34 4.25 2u1aA19 ARG 49 HB2 -0.03 -0.07 0.20 -0.04 1.90 1.95 2u1aA19 ARG 49 HB3 -0.03 -0.27 0.15 -0.04 1.80 1.61 2u1aA19 ARG 49 HG2 -0.02 0.05 -0.01 -0.04 1.67 1.65 2u1aA19 ARG 49 HG3 -0.06 0.06 -0.16 -0.04 1.67 1.47 2u1aA19 ARG 49 HD2 0.02 -0.02 0.08 -0.04 3.22 3.26 2u1aA19 ARG 49 HD3 0.02 0.07 0.01 -0.04 3.22 3.28 2u1aA19 HIS 50 H 0.03 0.00 0.07 -0.55 8.41 7.96 2u1aA19 HIS 50 HA 0.01 -0.09 0.03 -0.75 4.63 3.82 2u1aA19 HIS 50 HB2 0.00 0.19 0.22 -0.04 3.26 3.64 2u1aA19 HIS 50 HB3 0.00 0.10 0.00 -0.04 3.20 3.26 2u1aA19 HIS 50 HD2 0.01 -0.33 -0.49 -0.04 6.97 6.11 2u1aA19 HIS 50 HE1 0.00 -0.06 -0.09 -0.04 7.75 7.56 2u1aA19 ASP 51 H -0.00 -0.24 -0.38 -0.55 8.40 7.24 2u1aA19 ASP 51 HA 0.02 0.46 0.93 -0.75 4.63 5.28 2u1aA19 ASP 51 HB2 -0.01 -0.08 0.13 -0.04 2.71 2.71 2u1aA19 ASP 51 HB3 -0.02 0.20 -0.21 -0.04 2.70 2.62 2u1aA19 ILE 52 H 0.05 -0.05 0.05 -0.55 8.25 7.75 2u1aA19 ILE 52 HA 0.07 0.20 0.83 -0.75 4.18 4.53 2u1aA19 ILE 52 HB 0.35 0.08 0.00 -0.04 1.89 2.28 2u1aA19 ILE 52 HG12 0.07 0.04 0.02 -0.04 1.49 1.57 2u1aA19 ILE 52 HG13 0.07 -0.21 0.25 -0.04 1.21 1.29 2u1aA19 ILE 52 HG23 0.09 0.06 -0.16 -0.04 0.93 0.89 2u1aA19 ILE 52 HD13 0.13 0.02 -0.01 -0.04 0.88 0.97 2u1aA19 ALA 53 H 0.04 0.79 0.36 -0.55 8.40 9.05 2u1aA19 ALA 53 HA 0.10 0.26 1.02 -0.75 4.34 4.97 2u1aA19 ALA 53 HB3 0.01 0.00 -0.09 -0.04 1.41 1.29 2u1aA19 PHE 54 H 0.20 0.63 0.28 -0.55 8.34 8.90 2u1aA19 PHE 54 HA 0.17 0.13 0.84 -0.75 4.62 5.00 2u1aA19 PHE 54 HB2 0.03 0.01 0.09 -0.04 3.15 3.24 2u1aA19 PHE 54 HB3 -0.02 -0.05 0.16 -0.04 3.06 3.11 2u1aA19 PHE 54 HD2 -0.14 -0.02 -0.23 -0.04 7.28 6.85 2u1aA19 PHE 54 HE2 -0.17 0.00 -0.11 -0.04 7.38 7.06 2u1aA19 PHE 54 HZ -0.03 0.03 -0.08 -0.04 7.32 7.20 2u1aA19 VAL 55 H -0.02 0.66 0.10 -0.55 8.24 8.43 2u1aA19 VAL 55 HA -0.15 0.22 0.94 -0.75 4.13 4.38 2u1aA19 VAL 55 HB -0.31 0.05 0.15 -0.04 2.12 1.97 2u1aA19 VAL 55 HG13 -1.84 0.02 -0.04 -0.04 0.97 -0.93 2u1aA19 VAL 55 HG23 -0.38 -0.01 -0.30 -0.04 0.95 0.22 2u1aA19 GLU 56 H -0.01 0.42 0.15 -0.55 8.60 8.61 2u1aA19 GLU 56 HA 0.17 0.09 0.79 -0.75 4.29 4.59 2u1aA19 GLU 56 HB2 0.12 -0.03 -0.00 -0.04 2.09 2.13 2u1aA19 GLU 56 HB3 -0.01 -0.06 0.20 -0.04 1.99 2.08 2u1aA19 GLU 56 HG2 -0.00 -0.00 -0.34 -0.04 2.34 1.96 2u1aA19 GLU 56 HG3 0.04 0.04 -0.08 -0.04 2.34 2.30 2u1aA19 PHE 57 H 0.31 0.54 0.24 -0.55 8.34 8.88 2u1aA19 PHE 57 HA 0.17 0.01 0.51 -0.75 4.62 4.56 2u1aA19 PHE 57 HB2 0.19 0.05 0.04 -0.04 3.15 3.39 2u1aA19 PHE 57 HB3 0.12 -0.10 -0.03 -0.04 3.06 3.01 2u1aA19 PHE 57 HD2 0.31 -0.04 -0.16 -0.04 7.28 7.34 2u1aA19 PHE 57 HE2 -0.20 -0.08 -0.08 -0.04 7.38 6.98 2u1aA19 PHE 57 HZ 0.05 0.06 0.02 -0.04 7.32 7.41 2u1aA19 ASP 58 H 0.12 0.49 0.24 -0.55 8.40 8.71 2u1aA19 ASP 58 HA 0.05 0.03 0.35 -0.75 4.63 4.31 2u1aA19 ASP 58 HB2 0.08 0.32 0.24 -0.04 2.71 3.31 2u1aA19 ASP 58 HB3 0.17 -0.19 0.13 -0.04 2.70 2.78 2u1aA19 ASN 59 H 0.29 0.02 -0.33 -0.55 8.53 7.96 2u1aA19 ASN 59 HA 0.18 0.24 0.88 -0.75 4.76 5.31 2u1aA19 ASN 59 HB2 0.10 0.15 0.14 -0.04 2.88 3.22 2u1aA19 ASN 59 HB3 0.12 0.02 -0.14 -0.04 2.79 2.75 2u1aA19 ASN 59 HD21 0.05 0.16 0.03 -0.04 7.03 7.23 2u1aA19 ASN 59 HD22 0.03 0.01 0.01 -0.04 7.74 7.75 2u1aA19 GLU 60 H 0.11 0.31 0.17 -0.55 8.60 8.64 2u1aA19 GLU 60 HA 0.00 0.04 0.28 -0.75 4.29 3.85 2u1aA19 GLU 60 HB2 -0.07 0.06 -0.04 -0.04 2.09 2.00 2u1aA19 GLU 60 HB3 -0.06 0.03 -0.07 -0.04 1.99 1.85 2u1aA19 GLU 60 HG2 0.00 0.04 0.13 -0.04 2.34 2.47 2u1aA19 GLU 60 HG3 -0.00 -0.15 0.06 -0.04 2.34 2.21 2u1aA19 VAL 61 H -0.01 0.10 -0.40 -0.55 8.24 7.38 2u1aA19 VAL 61 HA -0.08 0.16 0.51 -0.75 4.13 3.97 2u1aA19 VAL 61 HB -0.00 -0.04 0.05 -0.04 2.12 2.09 2u1aA19 VAL 61 HG13 -0.01 0.02 -0.02 -0.04 0.97 0.92 2u1aA19 VAL 61 HG23 -0.01 0.01 -0.00 -0.04 0.95 0.91 2u1aA19 GLN 62 H -0.06 0.14 -0.11 -0.55 8.47 7.89 2u1aA19 GLN 62 HA -0.39 0.13 0.67 -0.75 4.36 4.02 2u1aA19 GLN 62 HB2 0.19 0.02 0.00 -0.04 2.15 2.32 2u1aA19 GLN 62 HB3 0.16 -0.00 0.10 -0.04 2.02 2.23 2u1aA19 GLN 62 HG2 0.22 0.04 0.04 -0.04 2.40 2.65 2u1aA19 GLN 62 HG3 0.07 -0.07 0.02 -0.04 2.39 2.37 2u1aA19 GLN 62 HE21 0.15 0.04 -0.05 -0.04 6.97 7.08 2u1aA19 GLN 62 HE22 0.16 0.09 -0.08 -0.04 7.69 7.81 2u1aA19 ALA 63 H -0.30 0.43 -0.04 -0.55 8.40 7.95 2u1aA19 ALA 63 HA -1.23 0.07 0.43 -0.75 4.34 2.85 2u1aA19 ALA 63 HB3 0.08 0.05 -0.06 -0.04 1.41 1.44 2u1aA19 GLY 64 H -0.26 0.38 -0.36 -0.55 8.43 7.64 2u1aA19 GLY 64 HA2 -0.13 0.01 0.33 -0.51 4.01 3.71 2u1aA19 GLY 64 HA3 -0.15 0.15 0.28 -0.51 4.01 3.78 2u1aA19 ALA 65 H -0.43 0.28 -0.48 -0.55 8.40 7.22 2u1aA19 ALA 65 HA -0.16 0.03 0.38 -0.75 4.34 3.84 2u1aA19 ALA 65 HB3 -0.34 0.03 0.14 -0.04 1.41 1.20 2u1aA19 ALA 66 H -1.44 0.55 -0.07 -0.55 8.40 6.90 2u1aA19 ALA 66 HA -0.33 0.02 0.32 -0.75 4.34 3.60 2u1aA19 ALA 66 HB3 -0.75 0.07 0.04 -0.04 1.41 0.73 2u1aA19 ARG 67 H -0.39 0.51 -0.30 -0.55 8.46 7.73 2u1aA19 ARG 67 HA 0.00 0.00 0.23 -0.75 4.34 3.82 2u1aA19 ARG 67 HB2 0.00 0.08 0.07 -0.04 1.90 2.01 2u1aA19 ARG 67 HB3 -0.04 -0.04 0.08 -0.04 1.80 1.76 2u1aA19 ARG 67 HG2 0.08 -0.01 -0.04 -0.04 1.67 1.66 2u1aA19 ARG 67 HG3 0.14 -0.10 -0.05 -0.04 1.67 1.62 2u1aA19 ARG 67 HD2 0.03 -0.03 -0.31 -0.04 3.22 2.87 2u1aA19 ARG 67 HD3 0.08 0.05 -0.00 -0.04 3.22 3.30 2u1aA19 ASP 68 H -0.12 0.61 -0.19 -0.55 8.40 8.15 2u1aA19 ASP 68 HA -0.02 -0.04 0.38 -0.75 4.63 4.20 2u1aA19 ASP 68 HB2 -0.07 0.19 0.20 -0.04 2.71 2.99 2u1aA19 ASP 68 HB3 -0.05 0.03 0.05 -0.04 2.70 2.70 2u1aA19 ALA 69 H -0.06 0.52 -0.37 -0.55 8.40 7.94 2u1aA19 ALA 69 HA -0.01 -0.02 0.42 -0.75 4.34 3.97 2u1aA19 ALA 69 HB3 0.08 -0.01 0.06 -0.04 1.41 1.50 2u1aA19 LEU 70 H -0.01 0.66 -0.21 -0.55 8.37 8.27 2u1aA19 LEU 70 HA -0.02 0.09 0.83 -0.75 4.35 4.50 2u1aA19 LEU 70 HB2 0.38 -0.12 0.15 -0.04 1.64 2.01 2u1aA19 LEU 70 HB3 0.11 0.00 -0.07 -0.04 1.64 1.65 2u1aA19 LEU 70 HG 0.06 0.24 -0.08 -0.04 1.64 1.82 2u1aA19 LEU 70 HD13 0.24 -0.05 -0.07 -0.04 0.93 1.02 2u1aA19 LEU 70 HD23 -0.04 -0.06 -0.11 -0.04 0.89 0.63 2u1aA19 GLN 71 H 0.01 0.30 -0.40 -0.55 8.47 7.83 2u1aA19 GLN 71 HA 0.04 0.03 0.49 -0.75 4.36 4.17 2u1aA19 GLN 71 HB2 0.01 0.05 0.11 -0.04 2.15 2.28 2u1aA19 GLN 71 HB3 0.01 -0.04 0.01 -0.04 2.02 1.96 2u1aA19 GLN 71 HG2 0.03 -0.00 0.19 -0.04 2.40 2.58 2u1aA19 GLN 71 HG3 0.03 -0.06 -0.01 -0.04 2.39 2.31 2u1aA19 GLN 71 HE21 0.01 0.03 -0.02 -0.04 6.97 6.95 2u1aA19 GLN 71 HE22 0.01 -0.04 -0.05 -0.04 7.69 7.57 2u1aA19 GLY 72 H 0.05 0.03 -0.59 -0.55 8.43 7.37 2u1aA19 GLY 72 HA2 0.05 0.27 0.45 -0.51 4.01 4.27 2u1aA19 GLY 72 HA3 0.03 -0.02 0.28 -0.51 4.01 3.80 2u1aA19 PHE 73 H 0.19 0.42 -0.17 -0.55 8.34 8.22 2u1aA19 PHE 73 HA 0.02 0.06 0.44 -0.75 4.62 4.38 2u1aA19 PHE 73 HB2 0.03 0.13 0.19 -0.04 3.15 3.46 2u1aA19 PHE 73 HB3 0.03 -0.05 0.23 -0.04 3.06 3.24 2u1aA19 PHE 73 HD2 0.03 -0.00 -0.27 -0.04 7.28 7.00 2u1aA19 PHE 73 HE2 0.03 0.01 -0.10 -0.04 7.38 7.29 2u1aA19 PHE 73 HZ 0.02 0.00 -0.05 -0.04 7.32 7.25 2u1aA19 LYS 74 H 0.11 0.21 0.33 -0.55 8.42 8.52 2u1aA19 LYS 74 HA 0.11 -0.04 0.34 -0.75 4.32 3.97 2u1aA19 LYS 74 HB2 0.08 -0.08 0.20 -0.04 1.87 2.03 2u1aA19 LYS 74 HB3 0.05 0.09 0.15 -0.04 1.79 2.04 2u1aA19 LYS 74 HG2 -0.00 0.08 0.13 -0.04 1.46 1.62 2u1aA19 LYS 74 HG3 0.07 -0.04 0.09 -0.04 1.46 1.53 2u1aA19 LYS 74 HD2 -0.00 0.03 0.03 -0.04 1.69 1.70 2u1aA19 LYS 74 HD3 0.06 -0.02 0.05 -0.04 1.68 1.72 2u1aA19 LYS 74 HE2 0.01 0.02 0.05 -0.04 2.99 3.03 2u1aA19 LYS 74 HE3 0.00 0.02 0.03 -0.04 2.99 3.00 2u1aA19 ILE 75 H 0.15 0.91 0.53 -0.55 8.25 9.29 2u1aA19 ILE 75 HA 0.06 0.06 0.51 -0.75 4.18 4.05 2u1aA19 ILE 75 HB -0.02 0.32 0.30 -0.04 1.89 2.45 2u1aA19 ILE 75 HG12 -0.20 -0.06 0.02 -0.04 1.49 1.20 2u1aA19 ILE 75 HG13 -0.37 -0.09 -0.05 -0.04 1.21 0.66 2u1aA19 ILE 75 HG23 -0.03 -0.04 -0.14 -0.04 0.93 0.68 2u1aA19 ILE 75 HD13 -0.31 0.02 0.04 -0.04 0.88 0.59 2u1aA19 THR 76 H 0.07 0.13 -0.81 -0.55 8.28 7.12 2u1aA19 THR 76 HA 0.02 -0.05 0.42 -0.75 4.39 4.03 2u1aA19 THR 76 HB 0.05 0.01 -0.22 -0.04 4.32 4.12 2u1aA19 THR 76 HG23 0.02 0.03 -0.17 -0.04 1.22 1.06 2u1aA19 GLN 77 H 0.06 0.52 -1.43 -0.55 8.47 7.08 2u1aA19 GLN 77 HA 0.03 0.01 0.34 -0.75 4.36 3.99 2u1aA19 GLN 77 HB2 0.04 -0.07 0.11 -0.04 2.15 2.19 2u1aA19 GLN 77 HB3 0.07 0.23 0.09 -0.04 2.02 2.36 2u1aA19 GLN 77 HG2 0.03 0.05 -0.26 -0.04 2.40 2.18 2u1aA19 GLN 77 HG3 0.03 -0.03 0.11 -0.04 2.39 2.46 2u1aA19 GLN 77 HE21 0.03 -0.01 0.04 -0.04 6.97 6.99 2u1aA19 GLN 77 HE22 0.03 -0.03 0.01 -0.04 7.69 7.66 2u1aA19 ASN 78 H 0.03 -0.04 -0.98 -0.55 8.53 6.99 2u1aA19 ASN 78 HA 0.01 0.01 0.38 -0.75 4.76 4.40 2u1aA19 ASN 78 HB2 0.02 -0.01 -0.39 -0.04 2.88 2.46 2u1aA19 ASN 78 HB3 0.01 0.06 0.03 -0.04 2.79 2.85 2u1aA19 ASN 78 HD21 0.01 0.07 0.06 -0.04 7.03 7.12 2u1aA19 ASN 78 HD22 0.01 -0.06 0.05 -0.04 7.74 7.69 2u1aA19 ASN 79 H 0.02 0.17 0.17 -0.55 8.53 8.34 2u1aA19 ASN 79 HA 0.01 -0.01 0.30 -0.75 4.76 4.31 2u1aA19 ASN 79 HB2 -0.00 0.07 -0.02 -0.04 2.88 2.88 2u1aA19 ASN 79 HB3 -0.00 0.12 -0.27 -0.04 2.79 2.60 2u1aA19 ASN 79 HD21 -0.00 -0.04 -0.04 -0.04 7.03 6.92 2u1aA19 ASN 79 HD22 -0.00 -0.03 -0.07 -0.04 7.74 7.59 2u1aA19 ALA 80 H 0.01 0.16 0.14 -0.55 8.40 8.17 2u1aA19 ALA 80 HA 0.06 -0.17 0.40 -0.75 4.34 3.88 2u1aA19 ALA 80 HB3 0.02 0.04 0.01 -0.04 1.41 1.44 2u1aA19 MET 81 H 0.09 0.35 0.21 -0.55 8.47 8.56 2u1aA19 MET 81 HA -0.01 0.42 0.55 -0.75 4.52 4.73 2u1aA19 MET 81 HB2 -0.04 0.01 0.04 -0.04 2.15 2.12 2u1aA19 MET 81 HB3 0.09 -0.04 0.22 -0.04 2.03 2.26 2u1aA19 MET 81 HG2 0.11 0.04 -0.17 -0.04 2.63 2.57 2u1aA19 MET 81 HG3 0.02 0.04 -0.51 -0.04 2.56 2.07 2u1aA19 MET 81 HE3 -0.04 -0.02 -0.03 -0.04 2.10 1.97 2u1aA19 LYS 82 H -0.05 0.39 0.10 -0.55 8.42 8.31 2u1aA19 LYS 82 HA -0.05 0.13 0.90 -0.75 4.32 4.54 2u1aA19 LYS 82 HB2 -0.08 0.09 0.20 -0.04 1.87 2.03 2u1aA19 LYS 82 HB3 -0.11 -0.09 0.04 -0.04 1.79 1.59 2u1aA19 LYS 82 HG2 -0.03 0.24 -0.39 -0.04 1.46 1.25 2u1aA19 LYS 82 HG3 -0.04 -0.02 -0.13 -0.04 1.46 1.24 2u1aA19 LYS 82 HD2 -0.03 -0.04 -0.02 -0.04 1.69 1.56 2u1aA19 LYS 82 HD3 -0.06 -0.07 -0.01 -0.04 1.68 1.51 2u1aA19 LYS 82 HE2 -0.10 -0.06 -0.01 -0.04 2.99 2.78 2u1aA19 LYS 82 HE3 -0.05 0.13 0.11 -0.04 2.99 3.13 2u1aA19 ILE 83 H -0.07 0.34 0.05 -0.55 8.25 8.01 2u1aA19 ILE 83 HA -0.20 0.01 0.36 -0.75 4.18 3.59 2u1aA19 ILE 83 HB 0.03 0.09 -0.01 -0.04 1.89 1.96 2u1aA19 ILE 83 HG12 0.01 0.04 -0.26 -0.04 1.49 1.24 2u1aA19 ILE 83 HG13 0.01 -0.06 -0.57 -0.04 1.21 0.56 2u1aA19 ILE 83 HG23 0.07 -0.02 -0.31 -0.04 0.93 0.63 2u1aA19 ILE 83 HD13 0.25 0.01 -0.17 -0.04 0.88 0.93 2u1aA19 SER 84 H -0.36 0.40 -0.29 -0.55 8.46 7.67 2u1aA19 SER 84 HA -0.67 0.10 0.95 -0.75 4.49 4.12 2u1aA19 SER 84 HB2 -0.40 -0.09 0.10 -0.04 3.95 3.52 2u1aA19 SER 84 HB3 -0.37 0.08 0.29 -0.04 3.93 3.89 2u1aA19 PHE 85 H -0.65 0.14 0.14 -0.55 8.34 7.41 2u1aA19 PHE 85 HA 0.02 0.13 0.46 -0.75 4.62 4.49 2u1aA19 PHE 85 HB2 -0.00 -0.12 0.05 -0.04 3.15 3.03 2u1aA19 PHE 85 HB3 -0.00 0.09 0.15 -0.04 3.06 3.26 2u1aA19 PHE 85 HD2 -0.01 0.05 -0.12 -0.04 7.28 7.16 2u1aA19 PHE 85 HE2 -0.02 0.04 0.05 -0.04 7.38 7.40 2u1aA19 PHE 85 HZ -0.02 0.04 0.04 -0.04 7.32 7.34 2u1aA19 ALA 86 H 0.20 0.43 0.33 -0.55 8.40 8.82 2u1aA19 ALA 86 HA 0.12 0.09 0.46 -0.75 4.34 4.26 2u1aA19 ALA 86 HB3 0.17 -0.04 0.17 -0.04 1.41 1.67 2u1aA19 LYS 87 H 0.18 0.55 0.43 -0.55 8.42 9.03 2u1aA19 LYS 87 HA 0.21 -0.02 0.38 -0.75 4.32 4.13 2u1aA19 LYS 87 HB2 0.34 -0.05 0.07 -0.04 1.87 2.19 2u1aA19 LYS 87 HB3 0.32 0.14 0.13 -0.04 1.79 2.34 2u1aA19 LYS 87 HG2 0.09 -0.00 0.04 -0.04 1.46 1.54 2u1aA19 LYS 87 HG3 0.10 -0.03 -0.40 -0.04 1.46 1.09 2u1aA19 LYS 87 HD2 0.07 -0.00 0.02 -0.04 1.69 1.73 2u1aA19 LYS 87 HD3 0.00 0.00 0.01 -0.04 1.68 1.66 2u1aA19 LYS 87 HE2 0.06 -0.02 -0.08 -0.04 2.99 2.91 2u1aA19 LYS 87 HE3 0.08 -0.00 -0.02 -0.04 2.99 3.01 2u1aA19 LYS 88 H 0.08 0.14 0.05 -0.55 8.42 8.13 2u1aA19 LYS 88 HA 0.06 0.24 0.64 -0.75 4.32 4.52 2u1aA19 LYS 88 HB2 0.05 0.06 0.01 -0.04 1.87 1.95 2u1aA19 LYS 88 HB3 0.03 0.07 0.11 -0.04 1.79 1.97 2u1aA19 LYS 88 HG2 0.03 0.02 0.05 -0.04 1.46 1.52 2u1aA19 LYS 88 HG3 0.03 -0.03 0.06 -0.04 1.46 1.48 2u1aA19 LYS 88 HD2 0.04 -0.02 0.06 -0.04 1.69 1.72 2u1aA19 LYS 88 HD3 0.05 0.04 0.03 -0.04 1.68 1.76 2u1aA19 LYS 88 HE2 0.03 -0.01 0.01 -0.04 2.99 2.98 2u1aA19 LYS 88 HE3 0.03 0.01 0.02 -0.04 2.99 3.01