============================================================================= 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 -9.901 -0.749 -5.446 -99.200 -91.000 PHE 17 1.000 -2.131 2.944 7.391 -99.200 -91.000 PHE 34 1.000 4.262 1.079 -3.280 -99.200 -91.000 PHE 37 1.000 3.863 -2.613 -9.590 -99.200 -91.000 PHE 40 1.000 2.897 7.056 -8.219 -99.200 -91.000 HIS 50 0.900 12.564 7.032 6.787 -99.200 -91.000 PHE 54 1.000 -3.623 4.713 3.550 -99.200 -91.000 PHE 57 1.000 0.208 0.699 -6.485 -99.200 -91.000 PHE 73 1.000 11.398 -3.534 0.377 -99.200 -91.000 PHE 85 1.000 -5.189 -7.260 1.697 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2u1aA4 MET 1 HA -0.00 -0.04 0.19 -0.75 4.52 3.91 2u1aA4 MET 1 HB2 -0.00 -0.01 0.04 -0.04 2.15 2.14 2u1aA4 MET 1 HB3 -0.00 -0.04 0.08 -0.04 2.03 2.03 2u1aA4 MET 1 HG2 -0.00 -0.01 -0.04 -0.04 2.63 2.53 2u1aA4 MET 1 HG3 0.00 0.02 -0.34 -0.04 2.56 2.20 2u1aA4 MET 1 HE3 -0.00 -0.01 -0.05 -0.04 2.10 2.01 2u1aA4 ALA 2 H 0.00 0.13 0.06 -0.55 8.40 8.05 2u1aA4 ALA 2 HA 0.00 0.12 0.68 -0.75 4.34 4.39 2u1aA4 ALA 2 HB3 0.00 -0.02 0.09 -0.04 1.41 1.45 2u1aA4 PRO 3 HA 0.00 0.12 0.36 -0.51 4.44 4.42 2u1aA4 PRO 3 HB2 0.01 0.01 -0.11 -0.04 2.28 2.15 2u1aA4 PRO 3 HB3 0.00 0.04 0.06 -0.04 2.02 2.08 2u1aA4 PRO 3 HG2 0.01 -0.09 0.07 -0.04 2.03 1.98 2u1aA4 PRO 3 HG3 0.00 0.05 0.07 -0.04 2.03 2.11 2u1aA4 PRO 3 HD2 0.00 0.01 0.29 -0.04 3.68 3.94 2u1aA4 PRO 3 HD3 0.00 0.33 0.27 -0.04 3.65 4.21 2u1aA4 ALA 4 H 0.01 0.01 -0.22 -0.55 8.40 7.65 2u1aA4 ALA 4 HA 0.01 -0.05 0.28 -0.75 4.34 3.83 2u1aA4 ALA 4 HB3 0.02 0.06 -0.08 -0.04 1.41 1.37 2u1aA4 GLN 5 H 0.01 -0.00 0.02 -0.55 8.47 7.95 2u1aA4 GLN 5 HA 0.01 0.06 0.28 -0.75 4.36 3.96 2u1aA4 GLN 5 HB2 0.01 0.01 0.20 -0.04 2.15 2.33 2u1aA4 GLN 5 HB3 0.01 -0.07 0.06 -0.04 2.02 1.98 2u1aA4 GLN 5 HG2 0.01 0.04 0.03 -0.04 2.40 2.44 2u1aA4 GLN 5 HG3 0.01 -0.04 0.07 -0.04 2.39 2.39 2u1aA4 GLN 5 HE21 0.01 -0.01 0.03 -0.04 6.97 6.95 2u1aA4 GLN 5 HE22 0.01 -0.01 0.02 -0.04 7.69 7.67 2u1aA4 PRO 6 HA 0.02 0.19 0.64 -0.51 4.44 4.78 2u1aA4 PRO 6 HB2 0.03 -0.05 0.23 -0.04 2.28 2.45 2u1aA4 PRO 6 HB3 0.03 0.11 0.10 -0.04 2.02 2.21 2u1aA4 PRO 6 HG2 0.02 -0.07 0.07 -0.04 2.03 2.01 2u1aA4 PRO 6 HG3 0.02 0.14 0.12 -0.04 2.03 2.26 2u1aA4 PRO 6 HD2 0.01 -0.02 -0.02 -0.04 3.68 3.61 2u1aA4 PRO 6 HD3 0.01 0.19 0.13 -0.04 3.65 3.93 2u1aA4 LEU 7 H 0.02 0.22 -0.42 -0.55 8.37 7.64 2u1aA4 LEU 7 HA 0.02 0.15 0.71 -0.75 4.35 4.47 2u1aA4 LEU 7 HB2 0.01 0.05 -0.23 -0.04 1.64 1.43 2u1aA4 LEU 7 HB3 0.01 -0.07 0.01 -0.04 1.64 1.55 2u1aA4 LEU 7 HG 0.02 0.01 0.05 -0.04 1.64 1.68 2u1aA4 LEU 7 HD13 0.01 -0.00 -0.03 -0.04 0.93 0.87 2u1aA4 LEU 7 HD23 0.01 -0.00 -0.21 -0.04 0.89 0.65 2u1aA4 SER 8 H 0.01 0.11 0.03 -0.55 8.46 8.07 2u1aA4 SER 8 HA 0.01 0.09 0.86 -0.75 4.49 4.70 2u1aA4 SER 8 HB2 0.01 -0.02 0.02 -0.04 3.95 3.92 2u1aA4 SER 8 HB3 0.01 0.01 0.18 -0.04 3.93 4.08 2u1aA4 GLU 9 H 0.01 0.08 0.06 -0.55 8.60 8.20 2u1aA4 GLU 9 HA -0.00 -0.04 0.37 -0.75 4.29 3.87 2u1aA4 GLU 9 HB2 0.00 0.18 0.25 -0.04 2.09 2.48 2u1aA4 GLU 9 HB3 0.00 -0.02 0.01 -0.04 1.99 1.94 2u1aA4 GLU 9 HG2 0.00 -0.14 -0.23 -0.04 2.34 1.94 2u1aA4 GLU 9 HG3 0.00 0.01 -0.13 -0.04 2.34 2.18 2u1aA4 ASN 10 H -0.00 0.16 0.10 -0.55 8.53 8.24 2u1aA4 ASN 10 HA 0.01 0.21 0.90 -0.75 4.76 5.13 2u1aA4 ASN 10 HB2 0.01 -0.04 -0.14 -0.04 2.88 2.67 2u1aA4 ASN 10 HB3 0.00 -0.05 0.09 -0.04 2.79 2.80 2u1aA4 ASN 10 HD21 -0.01 -0.24 -0.00 -0.04 7.03 6.73 2u1aA4 ASN 10 HD22 -0.04 -0.04 -0.10 -0.04 7.74 7.52 2u1aA4 PRO 11 HA -0.01 -0.01 0.32 -0.51 4.44 4.23 2u1aA4 PRO 11 HB2 0.05 0.12 -0.00 -0.04 2.28 2.40 2u1aA4 PRO 11 HB3 0.03 -0.04 0.15 -0.04 2.02 2.12 2u1aA4 PRO 11 HG2 0.04 0.02 0.06 -0.04 2.03 2.12 2u1aA4 PRO 11 HG3 0.02 -0.00 0.07 -0.04 2.03 2.07 2u1aA4 PRO 11 HD2 0.02 0.13 0.18 -0.04 3.68 3.97 2u1aA4 PRO 11 HD3 0.01 0.21 0.16 -0.04 3.65 3.99 2u1aA4 PRO 12 HA -0.12 0.03 0.40 -0.51 4.44 4.24 2u1aA4 PRO 12 HB2 0.02 -0.02 -0.05 -0.04 2.28 2.19 2u1aA4 PRO 12 HB3 -0.05 0.02 0.11 -0.04 2.02 2.05 2u1aA4 PRO 12 HG2 0.02 0.01 0.08 -0.04 2.03 2.10 2u1aA4 PRO 12 HG3 -0.03 0.04 0.11 -0.04 2.03 2.11 2u1aA4 PRO 12 HD2 0.03 0.10 0.21 -0.04 3.68 3.98 2u1aA4 PRO 12 HD3 -0.01 0.11 0.21 -0.04 3.65 3.93 2u1aA4 ASN 13 H -0.20 0.06 0.20 -0.55 8.53 8.04 2u1aA4 ASN 13 HA -0.65 0.21 0.92 -0.75 4.76 4.48 2u1aA4 ASN 13 HB2 0.01 -0.16 0.06 -0.04 2.88 2.75 2u1aA4 ASN 13 HB3 -0.08 0.15 0.21 -0.04 2.79 3.04 2u1aA4 ASN 13 HD21 -0.01 0.18 -0.06 -0.04 7.03 7.10 2u1aA4 ASN 13 HD22 -0.02 -0.19 -0.17 -0.04 7.74 7.32 2u1aA4 HIS 14 H -0.66 0.26 0.14 -0.55 8.41 7.61 2u1aA4 HIS 14 HA 0.09 0.02 0.62 -0.75 4.63 4.61 2u1aA4 HIS 14 HB2 0.09 0.21 -0.07 -0.04 3.26 3.45 2u1aA4 HIS 14 HB3 0.08 -0.25 -0.22 -0.04 3.20 2.76 2u1aA4 HIS 14 HD2 0.05 0.02 -0.08 -0.04 6.97 6.92 2u1aA4 HIS 14 HE1 0.02 0.02 -0.06 -0.04 7.75 7.68 2u1aA4 ILE 15 H 0.03 0.20 -0.04 -0.55 8.25 7.89 2u1aA4 ILE 15 HA 0.16 0.15 0.86 -0.75 4.18 4.60 2u1aA4 ILE 15 HB 0.14 0.01 0.02 -0.04 1.89 2.03 2u1aA4 ILE 15 HG12 0.20 -0.05 0.02 -0.04 1.49 1.62 2u1aA4 ILE 15 HG13 0.17 0.03 -0.17 -0.04 1.21 1.20 2u1aA4 ILE 15 HG23 0.30 0.00 -0.29 -0.04 0.93 0.90 2u1aA4 ILE 15 HD13 0.15 0.01 -0.10 -0.04 0.88 0.90 2u1aA4 LEU 16 H 0.07 0.81 0.12 -0.55 8.37 8.82 2u1aA4 LEU 16 HA -0.06 0.18 0.70 -0.75 4.35 4.41 2u1aA4 LEU 16 HB2 -0.02 0.00 -0.02 -0.04 1.64 1.56 2u1aA4 LEU 16 HB3 -0.09 -0.04 -0.36 -0.04 1.64 1.11 2u1aA4 LEU 16 HG 0.13 0.01 -0.73 -0.04 1.64 1.02 2u1aA4 LEU 16 HD13 0.15 0.00 -0.22 -0.04 0.93 0.83 2u1aA4 LEU 16 HD23 0.13 0.02 -0.20 -0.04 0.89 0.80 2u1aA4 PHE 17 H -0.24 0.64 0.19 -0.55 8.34 8.37 2u1aA4 PHE 17 HA -0.61 0.26 1.09 -0.75 4.62 4.60 2u1aA4 PHE 17 HB2 -3.71 -0.05 -0.02 -0.04 3.15 -0.67 2u1aA4 PHE 17 HB3 -0.87 0.05 0.14 -0.04 3.06 2.33 2u1aA4 PHE 17 HD2 -0.24 0.07 -0.08 -0.04 7.28 7.00 2u1aA4 PHE 17 HE2 0.03 -0.04 -0.10 -0.04 7.38 7.23 2u1aA4 PHE 17 HZ 0.03 -0.01 -0.07 -0.04 7.32 7.24 2u1aA4 LEU 18 H -0.28 0.72 0.42 -0.55 8.37 8.69 2u1aA4 LEU 18 HA -1.01 0.02 0.28 -0.75 4.35 2.88 2u1aA4 LEU 18 HB2 -0.43 0.13 0.57 -0.04 1.64 1.87 2u1aA4 LEU 18 HB3 -0.28 0.11 -0.02 -0.04 1.64 1.41 2u1aA4 LEU 18 HG -0.36 0.00 0.22 -0.04 1.64 1.46 2u1aA4 LEU 18 HD13 -0.34 0.02 0.08 -0.04 0.93 0.65 2u1aA4 LEU 18 HD23 -0.18 -0.03 -0.16 -0.04 0.89 0.48 2u1aA4 THR 19 H -0.22 0.41 0.31 -0.55 8.28 8.23 2u1aA4 THR 19 HA -0.03 -0.10 0.86 -0.75 4.39 4.38 2u1aA4 THR 19 HB -0.03 0.25 0.24 -0.04 4.32 4.74 2u1aA4 THR 19 HG23 -0.17 -0.02 0.06 -0.04 1.22 1.06 2u1aA4 ASN 20 H 0.03 0.09 0.11 -0.55 8.53 8.21 2u1aA4 ASN 20 HA -0.00 -0.14 0.78 -0.75 4.76 4.65 2u1aA4 ASN 20 HB2 0.09 -0.01 0.01 -0.04 2.88 2.94 2u1aA4 ASN 20 HB3 0.05 0.06 0.01 -0.04 2.79 2.87 2u1aA4 ASN 20 HD21 -0.14 0.01 0.00 -0.04 7.03 6.87 2u1aA4 ASN 20 HD22 0.11 -0.02 -0.05 -0.04 7.74 7.73 2u1aA4 LEU 21 H 0.02 -0.04 -0.03 -0.55 8.37 7.77 2u1aA4 LEU 21 HA 0.01 0.01 0.39 -0.75 4.35 4.00 2u1aA4 LEU 21 HB2 -0.04 0.23 0.30 -0.04 1.64 2.09 2u1aA4 LEU 21 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.60 2u1aA4 LEU 21 HG -0.02 -0.02 -0.04 -0.04 1.64 1.52 2u1aA4 LEU 21 HD13 -0.01 -0.05 0.01 -0.04 0.93 0.85 2u1aA4 LEU 21 HD23 -0.04 -0.06 -0.46 -0.04 0.89 0.29 2u1aA4 PRO 22 HA -0.03 0.26 0.80 -0.51 4.44 4.96 2u1aA4 PRO 22 HB2 -0.07 -0.11 0.17 -0.04 2.28 2.23 2u1aA4 PRO 22 HB3 -0.03 0.09 -0.07 -0.04 2.02 1.96 2u1aA4 PRO 22 HG2 -0.10 0.04 -0.08 -0.04 2.03 1.85 2u1aA4 PRO 22 HG3 -0.05 0.02 0.03 -0.04 2.03 1.99 2u1aA4 PRO 22 HD2 -0.13 0.09 -0.09 -0.04 3.68 3.51 2u1aA4 PRO 22 HD3 -0.07 0.17 0.25 -0.04 3.65 3.96 2u1aA4 GLU 23 H -0.12 0.17 0.16 -0.55 8.60 8.27 2u1aA4 GLU 23 HA -0.13 0.08 0.31 -0.75 4.29 3.79 2u1aA4 GLU 23 HB2 -0.30 0.07 -0.12 -0.04 2.09 1.70 2u1aA4 GLU 23 HB3 -0.23 -0.02 0.25 -0.04 1.99 1.95 2u1aA4 GLU 23 HG2 -0.13 -0.02 0.10 -0.04 2.34 2.25 2u1aA4 GLU 23 HG3 -0.14 0.01 0.09 -0.04 2.34 2.26 2u1aA4 GLU 24 H -0.25 0.04 -0.07 -0.55 8.60 7.77 2u1aA4 GLU 24 HA -1.02 0.09 0.20 -0.75 4.29 2.80 2u1aA4 GLU 24 HB2 -0.18 -0.04 -0.29 -0.04 2.09 1.54 2u1aA4 GLU 24 HB3 -0.13 0.07 0.20 -0.04 1.99 2.09 2u1aA4 GLU 24 HG2 -0.47 0.03 0.04 -0.04 2.34 1.91 2u1aA4 GLU 24 HG3 -0.13 0.01 0.01 -0.04 2.34 2.19 2u1aA4 THR 25 H -0.13 0.06 -0.84 -0.55 8.28 6.83 2u1aA4 THR 25 HA 0.01 0.02 0.19 -0.75 4.39 3.86 2u1aA4 THR 25 HB -0.04 0.12 -0.02 -0.04 4.32 4.34 2u1aA4 THR 25 HG23 0.08 -0.10 -0.09 -0.04 1.22 1.07 2u1aA4 ASN 26 H 0.05 0.13 0.29 -0.55 8.53 8.45 2u1aA4 ASN 26 HA 0.15 0.10 0.50 -0.75 4.76 4.76 2u1aA4 ASN 26 HB2 0.07 0.13 0.18 -0.04 2.88 3.22 2u1aA4 ASN 26 HB3 0.04 0.07 0.25 -0.04 2.79 3.11 2u1aA4 ASN 26 HD21 0.03 0.14 0.03 -0.04 7.03 7.19 2u1aA4 ASN 26 HD22 0.03 0.02 -0.05 -0.04 7.74 7.70 2u1aA4 GLU 27 H 0.09 0.21 0.25 -0.55 8.60 8.60 2u1aA4 GLU 27 HA 0.12 0.09 0.38 -0.75 4.29 4.13 2u1aA4 GLU 27 HB2 0.08 0.03 -0.06 -0.04 2.09 2.10 2u1aA4 GLU 27 HB3 0.09 0.00 0.14 -0.04 1.99 2.18 2u1aA4 GLU 27 HG2 0.05 0.26 0.33 -0.04 2.34 2.94 2u1aA4 GLU 27 HG3 0.06 -0.18 0.25 -0.04 2.34 2.44 2u1aA4 LEU 28 H 0.06 0.12 -0.05 -0.55 8.37 7.96 2u1aA4 LEU 28 HA 0.05 0.16 0.44 -0.75 4.35 4.24 2u1aA4 LEU 28 HB2 0.04 0.08 0.07 -0.04 1.64 1.78 2u1aA4 LEU 28 HB3 0.04 -0.04 0.09 -0.04 1.64 1.69 2u1aA4 LEU 28 HG 0.01 0.01 -0.40 -0.04 1.64 1.22 2u1aA4 LEU 28 HD13 0.00 0.01 0.02 -0.04 0.93 0.92 2u1aA4 LEU 28 HD23 0.02 0.01 -0.02 -0.04 0.89 0.86 2u1aA4 MET 29 H 0.04 0.02 -0.55 -0.55 8.47 7.43 2u1aA4 MET 29 HA -0.01 0.12 0.43 -0.75 4.52 4.31 2u1aA4 MET 29 HB2 0.03 -0.07 0.12 -0.04 2.15 2.20 2u1aA4 MET 29 HB3 0.04 0.15 0.18 -0.04 2.03 2.35 2u1aA4 MET 29 HG2 0.01 0.01 0.04 -0.04 2.63 2.64 2u1aA4 MET 29 HG3 0.03 0.03 0.04 -0.04 2.56 2.61 2u1aA4 MET 29 HE3 0.06 0.01 -0.05 -0.04 2.10 2.09 2u1aA4 LEU 30 H 0.03 0.64 -0.03 -0.55 8.37 8.46 2u1aA4 LEU 30 HA -0.28 0.09 0.48 -0.75 4.35 3.89 2u1aA4 LEU 30 HB2 0.09 0.13 0.02 -0.04 1.64 1.85 2u1aA4 LEU 30 HB3 0.11 -0.01 -0.08 -0.04 1.64 1.62 2u1aA4 LEU 30 HG 0.05 -0.03 -0.07 -0.04 1.64 1.56 2u1aA4 LEU 30 HD13 0.22 0.01 -0.09 -0.04 0.93 1.02 2u1aA4 LEU 30 HD23 -0.49 0.01 -0.04 -0.04 0.89 0.33 2u1aA4 SER 31 H 0.04 0.19 -0.65 -0.55 8.46 7.49 2u1aA4 SER 31 HA 0.12 0.06 0.46 -0.75 4.49 4.38 2u1aA4 SER 31 HB2 0.14 0.11 0.07 -0.04 3.95 4.24 2u1aA4 SER 31 HB3 -0.00 -0.05 0.11 -0.04 3.93 3.94 2u1aA4 MET 32 H -0.08 0.41 -0.40 -0.55 8.47 7.85 2u1aA4 MET 32 HA -0.20 0.11 0.56 -0.75 4.52 4.24 2u1aA4 MET 32 HB2 -0.07 -0.05 0.09 -0.04 2.15 2.09 2u1aA4 MET 32 HB3 -0.06 0.22 0.26 -0.04 2.03 2.42 2u1aA4 MET 32 HG2 -0.06 0.07 -0.14 -0.04 2.63 2.45 2u1aA4 MET 32 HG3 -0.07 -0.05 -0.23 -0.04 2.56 2.16 2u1aA4 MET 32 HE3 -0.04 -0.00 -0.06 -0.04 2.10 1.96 2u1aA4 LEU 33 H -0.13 0.47 -0.17 -0.55 8.37 7.99 2u1aA4 LEU 33 HA -0.03 0.05 0.41 -0.75 4.35 4.02 2u1aA4 LEU 33 HB2 -0.32 -0.01 0.17 -0.04 1.64 1.44 2u1aA4 LEU 33 HB3 -0.31 0.01 -0.09 -0.04 1.64 1.22 2u1aA4 LEU 33 HG -0.10 0.01 -0.00 -0.04 1.64 1.50 2u1aA4 LEU 33 HD13 -0.17 -0.02 -0.09 -0.04 0.93 0.61 2u1aA4 LEU 33 HD23 -0.09 0.00 -0.00 -0.04 0.89 0.75 2u1aA4 PHE 34 H -0.07 0.34 -0.46 -0.55 8.34 7.59 2u1aA4 PHE 34 HA 0.65 0.07 0.57 -0.75 4.62 5.16 2u1aA4 PHE 34 HB2 0.03 0.08 0.11 -0.04 3.15 3.33 2u1aA4 PHE 34 HB3 0.10 -0.10 -0.03 -0.04 3.06 2.99 2u1aA4 PHE 34 HD2 0.28 -0.02 -0.17 -0.04 7.28 7.32 2u1aA4 PHE 34 HE2 0.13 -0.03 -0.20 -0.04 7.38 7.25 2u1aA4 PHE 34 HZ 0.14 -0.02 -0.14 -0.04 7.32 7.25 2u1aA4 ASN 35 H -0.11 0.11 -0.65 -0.55 8.53 7.34 2u1aA4 ASN 35 HA -0.17 0.03 0.43 -0.75 4.76 4.30 2u1aA4 ASN 35 HB2 -0.66 0.06 0.17 -0.04 2.88 2.41 2u1aA4 ASN 35 HB3 -0.19 0.03 0.26 -0.04 2.79 2.85 2u1aA4 ASN 35 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 2u1aA4 ASN 35 HD22 0.06 -0.05 -0.02 -0.04 7.74 7.69 2u1aA4 GLN 36 H 0.02 0.41 -0.40 -0.55 8.47 7.97 2u1aA4 GLN 36 HA -0.17 -0.04 0.29 -0.75 4.36 3.68 2u1aA4 GLN 36 HB2 -0.19 0.30 0.03 -0.04 2.15 2.25 2u1aA4 GLN 36 HB3 -0.96 -0.07 -0.13 -0.04 2.02 0.82 2u1aA4 GLN 36 HG2 -0.15 -0.03 0.02 -0.04 2.40 2.20 2u1aA4 GLN 36 HG3 -0.21 -0.06 0.04 -0.04 2.39 2.12 2u1aA4 GLN 36 HE21 -0.06 -0.04 -0.02 -0.04 6.97 6.80 2u1aA4 GLN 36 HE22 -0.06 -0.07 -0.13 -0.04 7.69 7.38 2u1aA4 PHE 37 H 0.33 0.24 -0.97 -0.55 8.34 7.38 2u1aA4 PHE 37 HA 0.06 0.06 0.59 -0.75 4.62 4.58 2u1aA4 PHE 37 HB2 0.39 0.25 0.13 -0.04 3.15 3.89 2u1aA4 PHE 37 HB3 -0.16 -0.17 0.06 -0.04 3.06 2.75 2u1aA4 PHE 37 HD2 0.09 0.03 0.03 -0.04 7.28 7.39 2u1aA4 PHE 37 HE2 -0.00 0.08 -0.13 -0.04 7.38 7.28 2u1aA4 PHE 37 HZ -0.02 0.02 -0.13 -0.04 7.32 7.15 2u1aA4 PRO 38 HA 0.14 0.14 0.36 -0.51 4.44 4.58 2u1aA4 PRO 38 HB2 0.11 -0.05 -0.04 -0.04 2.28 2.25 2u1aA4 PRO 38 HB3 0.08 0.05 0.14 -0.04 2.02 2.24 2u1aA4 PRO 38 HG2 0.07 -0.04 0.07 -0.04 2.03 2.10 2u1aA4 PRO 38 HG3 0.04 0.09 0.11 -0.04 2.03 2.23 2u1aA4 PRO 38 HD2 0.18 -0.03 0.24 -0.04 3.68 4.03 2u1aA4 PRO 38 HD3 0.01 0.34 0.33 -0.04 3.65 4.28 2u1aA4 GLY 39 H 0.35 0.06 -0.61 -0.55 8.43 7.69 2u1aA4 GLY 39 HA2 0.19 0.23 0.74 -0.51 4.01 4.66 2u1aA4 GLY 39 HA3 0.34 -0.20 0.23 -0.51 4.01 3.87 2u1aA4 PHE 40 H 0.54 0.52 -0.26 -0.55 8.34 8.59 2u1aA4 PHE 40 HA -0.03 -0.06 0.28 -0.75 4.62 4.04 2u1aA4 PHE 40 HB2 0.32 0.31 0.08 -0.04 3.15 3.82 2u1aA4 PHE 40 HB3 0.16 -0.02 0.16 -0.04 3.06 3.32 2u1aA4 PHE 40 HD2 0.00 -0.03 -0.12 -0.04 7.28 7.09 2u1aA4 PHE 40 HE2 0.04 -0.08 -0.17 -0.04 7.38 7.13 2u1aA4 PHE 40 HZ 0.04 -0.08 -0.11 -0.04 7.32 7.13 2u1aA4 LYS 41 H -0.35 0.15 0.41 -0.55 8.42 8.08 2u1aA4 LYS 41 HA -0.48 0.16 0.99 -0.75 4.32 4.23 2u1aA4 LYS 41 HB2 -0.11 -0.10 0.13 -0.04 1.87 1.75 2u1aA4 LYS 41 HB3 -0.17 -0.03 0.10 -0.04 1.79 1.65 2u1aA4 LYS 41 HG2 -0.17 0.04 0.08 -0.04 1.46 1.36 2u1aA4 LYS 41 HG3 -0.08 -0.05 -0.01 -0.04 1.46 1.27 2u1aA4 LYS 41 HD2 -0.10 -0.04 -0.08 -0.04 1.69 1.44 2u1aA4 LYS 41 HD3 -0.18 0.03 -0.29 -0.04 1.68 1.20 2u1aA4 LYS 41 HE2 -0.12 -0.04 -0.01 -0.04 2.99 2.77 2u1aA4 LYS 41 HE3 -0.14 0.03 0.03 -0.04 2.99 2.88 2u1aA4 GLU 42 H -0.28 0.56 0.44 -0.55 8.60 8.78 2u1aA4 GLU 42 HA -0.13 0.18 0.92 -0.75 4.29 4.50 2u1aA4 GLU 42 HB2 -0.14 0.02 -0.09 -0.04 2.09 1.84 2u1aA4 GLU 42 HB3 -0.11 -0.08 -0.04 -0.04 1.99 1.73 2u1aA4 GLU 42 HG2 -0.10 -0.04 0.01 -0.04 2.34 2.17 2u1aA4 GLU 42 HG3 -0.12 0.09 0.08 -0.04 2.34 2.36 2u1aA4 VAL 43 H 0.02 0.24 0.13 -0.55 8.24 8.08 2u1aA4 VAL 43 HA 0.09 0.23 0.80 -0.75 4.13 4.50 2u1aA4 VAL 43 HB 0.26 -0.03 -0.09 -0.04 2.12 2.22 2u1aA4 VAL 43 HG13 0.35 0.01 -0.30 -0.04 0.97 0.98 2u1aA4 VAL 43 HG23 0.27 0.02 -0.01 -0.04 0.95 1.19 2u1aA4 ARG 44 H 0.16 0.38 0.15 -0.55 8.46 8.60 2u1aA4 ARG 44 HA 0.06 0.11 0.82 -0.75 4.34 4.56 2u1aA4 ARG 44 HB2 0.04 0.08 0.06 -0.04 1.90 2.03 2u1aA4 ARG 44 HB3 0.24 -0.21 0.31 -0.04 1.80 2.09 2u1aA4 ARG 44 HG2 0.05 -0.01 -0.05 -0.04 1.67 1.62 2u1aA4 ARG 44 HG3 0.04 -0.04 -0.06 -0.04 1.67 1.57 2u1aA4 ARG 44 HD2 -0.16 0.02 -0.02 -0.04 3.22 3.02 2u1aA4 ARG 44 HD3 -0.06 -0.01 -0.00 -0.04 3.22 3.11 2u1aA4 LEU 45 H 0.09 0.25 -0.06 -0.55 8.37 8.10 2u1aA4 LEU 45 HA 0.11 0.28 0.72 -0.75 4.35 4.71 2u1aA4 LEU 45 HB2 0.12 -0.11 0.06 -0.04 1.64 1.67 2u1aA4 LEU 45 HB3 0.14 0.19 -0.07 -0.04 1.64 1.85 2u1aA4 LEU 45 HG 0.19 -0.22 -0.80 -0.04 1.64 0.77 2u1aA4 LEU 45 HD13 0.23 0.04 -0.18 -0.04 0.93 0.98 2u1aA4 LEU 45 HD23 0.20 0.06 0.01 -0.04 0.89 1.12 2u1aA4 VAL 46 H 0.03 0.20 0.10 -0.55 8.24 8.02 2u1aA4 VAL 46 HA -0.02 0.19 0.65 -0.75 4.13 4.19 2u1aA4 VAL 46 HB -0.04 -0.08 0.20 -0.04 2.12 2.17 2u1aA4 VAL 46 HG13 -0.03 0.02 0.05 -0.04 0.97 0.97 2u1aA4 VAL 46 HG23 0.01 0.03 0.05 -0.04 0.95 1.00 2u1aA4 PRO 47 HA -0.80 0.14 0.19 -0.51 4.44 3.47 2u1aA4 PRO 47 HB2 -0.07 0.03 0.05 -0.04 2.28 2.25 2u1aA4 PRO 47 HB3 0.05 0.08 0.07 -0.04 2.02 2.18 2u1aA4 PRO 47 HG2 0.02 0.04 0.15 -0.04 2.03 2.20 2u1aA4 PRO 47 HG3 0.05 0.00 0.17 -0.04 2.03 2.21 2u1aA4 PRO 47 HD2 -0.04 0.09 0.30 -0.04 3.68 3.98 2u1aA4 PRO 47 HD3 -0.01 0.45 0.57 -0.04 3.65 4.62 2u1aA4 GLY 48 H -0.14 0.07 -0.34 -0.55 8.43 7.48 2u1aA4 GLY 48 HA2 -0.08 0.12 0.46 -0.51 4.01 4.00 2u1aA4 GLY 48 HA3 -0.07 -0.00 0.29 -0.51 4.01 3.72 2u1aA4 ARG 49 H -0.25 0.31 -0.38 -0.55 8.46 7.59 2u1aA4 ARG 49 HA -0.01 0.16 0.76 -0.75 4.34 4.49 2u1aA4 ARG 49 HB2 -0.03 -0.14 0.28 -0.04 1.90 1.97 2u1aA4 ARG 49 HB3 0.01 -0.03 0.07 -0.04 1.80 1.81 2u1aA4 ARG 49 HG2 -0.00 0.06 -0.05 -0.04 1.67 1.63 2u1aA4 ARG 49 HG3 -0.05 -0.11 -0.30 -0.04 1.67 1.18 2u1aA4 ARG 49 HD2 -0.01 -0.09 0.12 -0.04 3.22 3.20 2u1aA4 ARG 49 HD3 0.01 0.04 0.01 -0.04 3.22 3.24 2u1aA4 HIS 50 H -0.13 0.48 0.11 -0.55 8.41 8.34 2u1aA4 HIS 50 HA 0.04 -0.02 0.04 -0.75 4.63 3.94 2u1aA4 HIS 50 HB2 0.00 0.12 0.11 -0.04 3.26 3.44 2u1aA4 HIS 50 HB3 0.01 -0.00 -0.11 -0.04 3.20 3.06 2u1aA4 HIS 50 HD2 0.00 0.18 -0.22 -0.04 6.97 6.88 2u1aA4 HIS 50 HE1 0.01 -0.07 -0.05 -0.04 7.75 7.60 2u1aA4 ASP 51 H 0.06 -0.12 -0.50 -0.55 8.40 7.29 2u1aA4 ASP 51 HA 0.06 0.34 0.64 -0.75 4.63 4.92 2u1aA4 ASP 51 HB2 0.05 -0.07 -0.02 -0.04 2.71 2.63 2u1aA4 ASP 51 HB3 0.04 -0.02 0.10 -0.04 2.70 2.78 2u1aA4 ILE 52 H 0.10 0.08 -0.04 -0.55 8.25 7.84 2u1aA4 ILE 52 HA 0.15 0.13 0.92 -0.75 4.18 4.62 2u1aA4 ILE 52 HB 0.47 0.05 0.02 -0.04 1.89 2.39 2u1aA4 ILE 52 HG12 0.17 0.04 -0.06 -0.04 1.49 1.60 2u1aA4 ILE 52 HG13 0.13 0.05 -0.03 -0.04 1.21 1.32 2u1aA4 ILE 52 HG23 0.13 0.07 -0.24 -0.04 0.93 0.85 2u1aA4 ILE 52 HD13 0.07 -0.04 0.07 -0.04 0.88 0.93 2u1aA4 ALA 53 H 0.16 0.63 0.41 -0.55 8.40 9.05 2u1aA4 ALA 53 HA 0.21 0.36 0.99 -0.75 4.34 5.15 2u1aA4 ALA 53 HB3 0.13 -0.07 0.04 -0.04 1.41 1.47 2u1aA4 PHE 54 H 0.28 0.51 0.28 -0.55 8.34 8.86 2u1aA4 PHE 54 HA 0.22 0.19 1.06 -0.75 4.62 5.33 2u1aA4 PHE 54 HB2 -0.08 0.00 0.01 -0.04 3.15 3.04 2u1aA4 PHE 54 HB3 -0.05 -0.06 0.10 -0.04 3.06 3.01 2u1aA4 PHE 54 HD2 -0.58 -0.01 -0.28 -0.04 7.28 6.37 2u1aA4 PHE 54 HE2 -0.28 0.01 -0.16 -0.04 7.38 6.92 2u1aA4 PHE 54 HZ -0.02 0.06 -0.10 -0.04 7.32 7.22 2u1aA4 VAL 55 H 0.06 0.82 0.17 -0.55 8.24 8.74 2u1aA4 VAL 55 HA -0.22 0.32 0.83 -0.75 4.13 4.30 2u1aA4 VAL 55 HB -0.18 0.04 0.20 -0.04 2.12 2.14 2u1aA4 VAL 55 HG13 -1.13 0.00 -0.14 -0.04 0.97 -0.34 2u1aA4 VAL 55 HG23 -0.17 0.00 -0.24 -0.04 0.95 0.51 2u1aA4 GLU 56 H -0.13 0.54 0.15 -0.55 8.60 8.61 2u1aA4 GLU 56 HA 0.07 0.12 0.84 -0.75 4.29 4.56 2u1aA4 GLU 56 HB2 0.01 -0.01 -0.04 -0.04 2.09 2.01 2u1aA4 GLU 56 HB3 -0.11 -0.11 0.23 -0.04 1.99 1.96 2u1aA4 GLU 56 HG2 -0.01 0.04 -0.26 -0.04 2.34 2.07 2u1aA4 GLU 56 HG3 0.06 0.03 -0.08 -0.04 2.34 2.31 2u1aA4 PHE 57 H 0.16 0.60 0.26 -0.55 8.34 8.81 2u1aA4 PHE 57 HA 0.05 0.20 0.73 -0.75 4.62 4.84 2u1aA4 PHE 57 HB2 0.02 0.07 0.07 -0.04 3.15 3.26 2u1aA4 PHE 57 HB3 0.06 -0.09 -0.07 -0.04 3.06 2.92 2u1aA4 PHE 57 HD2 -0.02 -0.05 -0.35 -0.04 7.28 6.82 2u1aA4 PHE 57 HE2 -0.07 0.12 -0.08 -0.04 7.38 7.31 2u1aA4 PHE 57 HZ 0.52 -0.02 0.12 -0.04 7.32 7.89 2u1aA4 ASP 58 H 0.14 0.84 0.29 -0.55 8.40 9.11 2u1aA4 ASP 58 HA 0.02 0.03 0.32 -0.75 4.63 4.25 2u1aA4 ASP 58 HB2 0.06 0.15 0.13 -0.04 2.71 3.02 2u1aA4 ASP 58 HB3 0.12 -0.19 0.14 -0.04 2.70 2.73 2u1aA4 ASN 59 H 0.15 0.03 -0.24 -0.55 8.53 7.92 2u1aA4 ASN 59 HA -0.07 0.22 0.92 -0.75 4.76 5.08 2u1aA4 ASN 59 HB2 -0.02 0.13 0.06 -0.04 2.88 3.02 2u1aA4 ASN 59 HB3 0.04 0.02 -0.03 -0.04 2.79 2.77 2u1aA4 ASN 59 HD21 0.02 0.16 0.03 -0.04 7.03 7.20 2u1aA4 ASN 59 HD22 0.03 0.01 0.01 -0.04 7.74 7.76 2u1aA4 GLU 60 H 0.20 0.28 0.12 -0.55 8.60 8.65 2u1aA4 GLU 60 HA 0.14 0.06 0.51 -0.75 4.29 4.24 2u1aA4 GLU 60 HB2 0.05 0.14 0.14 -0.04 2.09 2.38 2u1aA4 GLU 60 HB3 0.26 0.06 -0.32 -0.04 1.99 1.95 2u1aA4 GLU 60 HG2 0.26 0.04 -0.04 -0.04 2.34 2.56 2u1aA4 GLU 60 HG3 0.09 -0.09 -0.08 -0.04 2.34 2.22 2u1aA4 VAL 61 H 0.05 0.12 -0.30 -0.55 8.24 7.56 2u1aA4 VAL 61 HA 0.01 0.16 0.54 -0.75 4.13 4.09 2u1aA4 VAL 61 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 2u1aA4 VAL 61 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 2u1aA4 VAL 61 HG23 0.02 0.02 0.01 -0.04 0.95 0.95 2u1aA4 GLN 62 H 0.03 0.09 -0.17 -0.55 8.47 7.88 2u1aA4 GLN 62 HA 0.01 0.15 0.66 -0.75 4.36 4.44 2u1aA4 GLN 62 HB2 0.10 0.03 -0.04 -0.04 2.15 2.20 2u1aA4 GLN 62 HB3 0.14 -0.04 0.08 -0.04 2.02 2.16 2u1aA4 GLN 62 HG2 0.11 0.07 -0.01 -0.04 2.40 2.53 2u1aA4 GLN 62 HG3 0.07 -0.09 -0.02 -0.04 2.39 2.31 2u1aA4 GLN 62 HE21 0.08 0.05 -0.18 -0.04 6.97 6.88 2u1aA4 GLN 62 HE22 0.08 0.07 -0.17 -0.04 7.69 7.63 2u1aA4 ALA 63 H -0.04 0.38 0.02 -0.55 8.40 8.21 2u1aA4 ALA 63 HA -0.81 0.06 0.45 -0.75 4.34 3.29 2u1aA4 ALA 63 HB3 0.17 0.08 0.01 -0.04 1.41 1.62 2u1aA4 GLY 64 H -0.07 0.40 -0.24 -0.55 8.43 7.96 2u1aA4 GLY 64 HA2 -0.03 -0.00 0.36 -0.51 4.01 3.82 2u1aA4 GLY 64 HA3 -0.04 0.18 0.31 -0.51 4.01 3.95 2u1aA4 ALA 65 H -0.18 0.16 -0.60 -0.55 8.40 7.23 2u1aA4 ALA 65 HA -0.02 0.04 0.39 -0.75 4.34 3.99 2u1aA4 ALA 65 HB3 0.18 0.05 0.16 -0.04 1.41 1.77 2u1aA4 ALA 66 H -1.22 0.56 -0.08 -0.55 8.40 7.11 2u1aA4 ALA 66 HA -1.82 0.05 0.35 -0.75 4.34 2.18 2u1aA4 ALA 66 HB3 -0.89 0.06 0.06 -0.04 1.41 0.61 2u1aA4 ARG 67 H -0.36 0.63 -0.20 -0.55 8.46 7.97 2u1aA4 ARG 67 HA 0.06 -0.03 0.27 -0.75 4.34 3.89 2u1aA4 ARG 67 HB2 -0.00 0.09 0.04 -0.04 1.90 1.99 2u1aA4 ARG 67 HB3 -0.01 -0.04 0.10 -0.04 1.80 1.80 2u1aA4 ARG 67 HG2 0.03 -0.05 -0.06 -0.04 1.67 1.56 2u1aA4 ARG 67 HG3 0.05 -0.06 -0.11 -0.04 1.67 1.51 2u1aA4 ARG 67 HD2 0.04 0.11 -0.47 -0.04 3.22 2.85 2u1aA4 ARG 67 HD3 0.02 -0.05 -0.18 -0.04 3.22 2.97 2u1aA4 ASP 68 H -0.08 0.60 -0.11 -0.55 8.40 8.26 2u1aA4 ASP 68 HA 0.00 -0.02 0.43 -0.75 4.63 4.28 2u1aA4 ASP 68 HB2 -0.00 -0.10 0.14 -0.04 2.71 2.71 2u1aA4 ASP 68 HB3 -0.02 0.13 0.15 -0.04 2.70 2.91 2u1aA4 ALA 69 H -0.08 0.55 -0.30 -0.55 8.40 8.02 2u1aA4 ALA 69 HA 0.02 0.03 0.51 -0.75 4.34 4.14 2u1aA4 ALA 69 HB3 0.15 -0.02 0.06 -0.04 1.41 1.56 2u1aA4 LEU 70 H -0.04 0.57 -0.17 -0.55 8.37 8.19 2u1aA4 LEU 70 HA -0.15 0.13 0.63 -0.75 4.35 4.21 2u1aA4 LEU 70 HB2 -0.26 -0.07 0.02 -0.04 1.64 1.29 2u1aA4 LEU 70 HB3 -0.05 0.18 0.04 -0.04 1.64 1.78 2u1aA4 LEU 70 HG 0.09 0.04 -0.26 -0.04 1.64 1.47 2u1aA4 LEU 70 HD13 -0.07 -0.04 0.06 -0.04 0.93 0.84 2u1aA4 LEU 70 HD23 0.15 -0.01 -0.13 -0.04 0.89 0.85 2u1aA4 GLN 71 H -0.01 0.13 -0.51 -0.55 8.47 7.54 2u1aA4 GLN 71 HA 0.04 -0.13 0.42 -0.75 4.36 3.93 2u1aA4 GLN 71 HB2 0.02 -0.06 -0.09 -0.04 2.15 1.98 2u1aA4 GLN 71 HB3 0.01 0.20 0.24 -0.04 2.02 2.43 2u1aA4 GLN 71 HG2 0.02 -0.01 -0.13 -0.04 2.40 2.23 2u1aA4 GLN 71 HG3 0.02 -0.03 -0.17 -0.04 2.39 2.16 2u1aA4 GLN 71 HE21 0.03 -0.00 -0.03 -0.04 6.97 6.92 2u1aA4 GLN 71 HE22 0.05 -0.05 -0.01 -0.04 7.69 7.63 2u1aA4 GLY 72 H 0.07 0.05 0.32 -0.55 8.43 8.33 2u1aA4 GLY 72 HA2 0.05 0.01 0.26 -0.51 4.01 3.82 2u1aA4 GLY 72 HA3 0.04 0.20 0.82 -0.51 4.01 4.57 2u1aA4 PHE 73 H 0.19 0.09 0.19 -0.55 8.34 8.26 2u1aA4 PHE 73 HA -0.00 0.15 0.36 -0.75 4.62 4.38 2u1aA4 PHE 73 HB2 0.01 0.29 0.26 -0.04 3.15 3.67 2u1aA4 PHE 73 HB3 0.01 -0.28 0.35 -0.04 3.06 3.10 2u1aA4 PHE 73 HD2 -0.01 0.03 -0.06 -0.04 7.28 7.20 2u1aA4 PHE 73 HE2 -0.03 -0.01 -0.06 -0.04 7.38 7.24 2u1aA4 PHE 73 HZ -0.03 -0.01 -0.03 -0.04 7.32 7.21 2u1aA4 LYS 74 H 0.16 0.92 0.10 -0.55 8.42 9.04 2u1aA4 LYS 74 HA 0.02 0.01 0.43 -0.75 4.32 4.03 2u1aA4 LYS 74 HB2 0.02 -0.04 -0.11 -0.04 1.87 1.70 2u1aA4 LYS 74 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 2u1aA4 LYS 74 HG2 0.06 0.14 0.12 -0.04 1.46 1.74 2u1aA4 LYS 74 HG3 0.10 -0.07 0.12 -0.04 1.46 1.57 2u1aA4 LYS 74 HD2 0.05 -0.02 -0.00 -0.04 1.69 1.67 2u1aA4 LYS 74 HD3 0.03 0.01 -0.03 -0.04 1.68 1.65 2u1aA4 LYS 74 HE2 0.02 -0.03 0.02 -0.04 2.99 2.96 2u1aA4 LYS 74 HE3 0.03 0.06 0.04 -0.04 2.99 3.09 2u1aA4 ILE 75 H -0.10 0.34 0.34 -0.55 8.25 8.27 2u1aA4 ILE 75 HA -0.16 0.04 0.25 -0.75 4.18 3.55 2u1aA4 ILE 75 HB -0.12 -0.13 -0.16 -0.04 1.89 1.44 2u1aA4 ILE 75 HG12 -0.37 0.05 -0.12 -0.04 1.49 1.02 2u1aA4 ILE 75 HG13 -0.52 0.16 0.09 -0.04 1.21 0.90 2u1aA4 ILE 75 HG23 -0.15 -0.02 -0.10 -0.04 0.93 0.63 2u1aA4 ILE 75 HD13 -0.14 -0.07 -0.08 -0.04 0.88 0.54 2u1aA4 THR 76 H -0.04 0.36 -0.54 -0.55 8.28 7.52 2u1aA4 THR 76 HA -0.02 0.23 0.79 -0.75 4.39 4.63 2u1aA4 THR 76 HB -0.03 -0.36 0.15 -0.04 4.32 4.04 2u1aA4 THR 76 HG23 -0.02 0.00 -0.01 -0.04 1.22 1.15 2u1aA4 GLN 77 H -0.02 0.16 0.08 -0.55 8.47 8.14 2u1aA4 GLN 77 HA 0.00 0.08 0.32 -0.75 4.36 4.00 2u1aA4 GLN 77 HB2 -0.00 0.07 -0.22 -0.04 2.15 1.96 2u1aA4 GLN 77 HB3 -0.00 -0.03 -0.09 -0.04 2.02 1.85 2u1aA4 GLN 77 HG2 0.00 -0.02 0.13 -0.04 2.40 2.46 2u1aA4 GLN 77 HG3 0.00 0.14 0.20 -0.04 2.39 2.69 2u1aA4 GLN 77 HE21 -0.00 -0.01 -0.05 -0.04 6.97 6.87 2u1aA4 GLN 77 HE22 -0.00 -0.03 -0.01 -0.04 7.69 7.61 2u1aA4 ASN 78 H -0.01 -0.03 0.11 -0.55 8.53 8.06 2u1aA4 ASN 78 HA -0.01 0.25 0.80 -0.75 4.76 5.04 2u1aA4 ASN 78 HB2 -0.02 0.03 -0.02 -0.04 2.88 2.83 2u1aA4 ASN 78 HB3 -0.01 0.05 0.06 -0.04 2.79 2.85 2u1aA4 ASN 78 HD21 -0.02 0.03 0.03 -0.04 7.03 7.03 2u1aA4 ASN 78 HD22 -0.02 0.06 0.02 -0.04 7.74 7.76 2u1aA4 ASN 79 H -0.02 -0.13 0.14 -0.55 8.53 7.97 2u1aA4 ASN 79 HA -0.04 0.19 0.54 -0.75 4.76 4.70 2u1aA4 ASN 79 HB2 -0.05 -0.12 0.05 -0.04 2.88 2.71 2u1aA4 ASN 79 HB3 -0.06 0.10 0.04 -0.04 2.79 2.82 2u1aA4 ASN 79 HD21 -0.03 0.11 -0.07 -0.04 7.03 7.01 2u1aA4 ASN 79 HD22 -0.02 0.03 -0.04 -0.04 7.74 7.66 2u1aA4 ALA 80 H -0.04 0.34 0.05 -0.55 8.40 8.20 2u1aA4 ALA 80 HA -0.03 -0.07 0.52 -0.75 4.34 4.02 2u1aA4 ALA 80 HB3 0.00 0.03 -0.41 -0.04 1.41 0.99 2u1aA4 MET 81 H 0.02 0.47 0.12 -0.55 8.47 8.53 2u1aA4 MET 81 HA 0.03 -0.03 0.45 -0.75 4.52 4.22 2u1aA4 MET 81 HB2 0.27 0.05 0.19 -0.04 2.15 2.62 2u1aA4 MET 81 HB3 0.19 -0.28 0.25 -0.04 2.03 2.15 2u1aA4 MET 81 HG2 0.07 -0.00 -0.57 -0.04 2.63 2.09 2u1aA4 MET 81 HG3 0.19 -0.02 -0.11 -0.04 2.56 2.58 2u1aA4 MET 81 HE3 0.02 -0.07 -0.02 -0.04 2.10 1.99 2u1aA4 LYS 82 H -0.03 0.44 0.24 -0.55 8.42 8.52 2u1aA4 LYS 82 HA -0.07 0.08 0.90 -0.75 4.32 4.48 2u1aA4 LYS 82 HB2 -0.09 0.00 0.34 -0.04 1.87 2.08 2u1aA4 LYS 82 HB3 -0.10 -0.09 0.09 -0.04 1.79 1.65 2u1aA4 LYS 82 HG2 -0.04 0.05 -0.09 -0.04 1.46 1.34 2u1aA4 LYS 82 HG3 -0.04 0.09 0.13 -0.04 1.46 1.60 2u1aA4 LYS 82 HD2 -0.06 -0.06 0.04 -0.04 1.69 1.57 2u1aA4 LYS 82 HD3 -0.04 0.03 0.05 -0.04 1.68 1.68 2u1aA4 LYS 82 HE2 -0.06 0.02 0.09 -0.04 2.99 3.00 2u1aA4 LYS 82 HE3 -0.09 -0.09 0.09 -0.04 2.99 2.86 2u1aA4 ILE 83 H -0.12 0.33 -0.02 -0.55 8.25 7.88 2u1aA4 ILE 83 HA -0.21 0.03 0.28 -0.75 4.18 3.52 2u1aA4 ILE 83 HB -0.06 0.04 -0.09 -0.04 1.89 1.74 2u1aA4 ILE 83 HG12 0.00 0.14 -0.28 -0.04 1.49 1.30 2u1aA4 ILE 83 HG13 0.02 -0.09 -0.62 -0.04 1.21 0.48 2u1aA4 ILE 83 HG23 -0.10 -0.02 -0.39 -0.04 0.93 0.39 2u1aA4 ILE 83 HD13 0.18 0.01 -0.19 -0.04 0.88 0.84 2u1aA4 SER 84 H -0.34 0.48 -0.19 -0.55 8.46 7.87 2u1aA4 SER 84 HA -0.68 0.12 0.79 -0.75 4.49 3.96 2u1aA4 SER 84 HB2 -0.28 0.02 0.10 -0.04 3.95 3.74 2u1aA4 SER 84 HB3 -0.34 0.22 0.36 -0.04 3.93 4.13 2u1aA4 PHE 85 H -1.48 0.23 0.09 -0.55 8.34 6.62 2u1aA4 PHE 85 HA -0.05 0.05 0.30 -0.75 4.62 4.17 2u1aA4 PHE 85 HB2 -0.06 0.01 0.07 -0.04 3.15 3.14 2u1aA4 PHE 85 HB3 -0.05 0.00 -0.00 -0.04 3.06 2.98 2u1aA4 PHE 85 HD2 -0.04 -0.01 -0.06 -0.04 7.28 7.12 2u1aA4 PHE 85 HE2 -0.03 0.02 0.01 -0.04 7.38 7.34 2u1aA4 PHE 85 HZ -0.03 0.02 0.03 -0.04 7.32 7.30 2u1aA4 ALA 86 H -0.03 0.36 -0.45 -0.55 8.40 7.74 2u1aA4 ALA 86 HA 0.05 -0.01 0.33 -0.75 4.34 3.95 2u1aA4 ALA 86 HB3 0.08 0.01 0.02 -0.04 1.41 1.48 2u1aA4 LYS 87 H 0.14 -0.05 -0.15 -0.55 8.42 7.80 2u1aA4 LYS 87 HA 0.05 0.18 0.48 -0.75 4.32 4.26 2u1aA4 LYS 87 HB2 0.04 0.04 0.03 -0.04 1.87 1.94 2u1aA4 LYS 87 HB3 0.22 -0.07 0.01 -0.04 1.79 1.91 2u1aA4 LYS 87 HG2 0.08 -0.06 0.06 -0.04 1.46 1.50 2u1aA4 LYS 87 HG3 0.05 0.02 -0.32 -0.04 1.46 1.16 2u1aA4 LYS 87 HD2 0.08 0.02 -0.02 -0.04 1.69 1.72 2u1aA4 LYS 87 HD3 0.12 -0.03 -0.00 -0.04 1.68 1.73 2u1aA4 LYS 87 HE2 0.03 -0.00 -0.06 -0.04 2.99 2.92 2u1aA4 LYS 87 HE3 0.03 0.01 -0.05 -0.04 2.99 2.94 2u1aA4 LYS 88 H 0.02 0.27 0.08 -0.55 8.42 8.23 2u1aA4 LYS 88 HA 0.03 0.18 0.57 -0.75 4.32 4.34 2u1aA4 LYS 88 HB2 0.02 -0.04 -0.20 -0.04 1.87 1.61 2u1aA4 LYS 88 HB3 0.03 0.06 -0.10 -0.04 1.79 1.74 2u1aA4 LYS 88 HG2 0.04 0.02 -0.86 -0.04 1.46 0.63 2u1aA4 LYS 88 HG3 0.03 0.04 -0.06 -0.04 1.46 1.43 2u1aA4 LYS 88 HD2 0.04 0.07 -0.16 -0.04 1.69 1.60 2u1aA4 LYS 88 HD3 0.06 -0.05 -0.11 -0.04 1.68 1.54 2u1aA4 LYS 88 HE2 0.03 0.03 -0.03 -0.04 2.99 2.97 2u1aA4 LYS 88 HE3 0.04 -0.03 -0.04 -0.04 2.99 2.92