============================================================================= 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 -9.104 2.514 -5.434 -99.200 -91.000 PHE 17 1.000 -2.315 3.637 7.324 -99.200 -91.000 PHE 34 1.000 4.528 1.216 -3.090 -99.200 -91.000 PHE 37 1.000 3.707 -3.660 -9.793 -99.200 -91.000 PHE 40 1.000 4.463 6.196 -11.836 -99.200 -91.000 HIS 50 0.900 12.403 8.769 6.461 -99.200 -91.000 PHE 54 1.000 -2.857 7.476 1.725 -99.200 -91.000 PHE 57 1.000 0.658 0.463 -6.997 -99.200 -91.000 PHE 73 1.000 11.357 -5.986 1.923 -99.200 -91.000 PHE 85 1.000 -6.523 -5.078 2.085 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2u1aA5 MET 1 HA 0.00 -0.04 0.19 -0.75 4.52 3.92 2u1aA5 MET 1 HB2 0.00 -0.04 0.07 -0.04 2.15 2.14 2u1aA5 MET 1 HB3 0.00 0.03 -0.07 -0.04 2.03 1.96 2u1aA5 MET 1 HG2 0.00 0.00 0.01 -0.04 2.63 2.60 2u1aA5 MET 1 HG3 0.00 -0.01 0.03 -0.04 2.56 2.55 2u1aA5 MET 1 HE3 0.00 -0.00 0.00 -0.04 2.10 2.06 2u1aA5 ALA 2 H 0.01 0.14 -0.01 -0.55 8.40 7.99 2u1aA5 ALA 2 HA 0.01 0.18 0.88 -0.75 4.34 4.65 2u1aA5 ALA 2 HB3 0.01 -0.01 0.07 -0.04 1.41 1.43 2u1aA5 PRO 3 HA 0.01 0.06 0.44 -0.51 4.44 4.43 2u1aA5 PRO 3 HB2 0.01 -0.06 0.08 -0.04 2.28 2.27 2u1aA5 PRO 3 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 2u1aA5 PRO 3 HG2 0.01 0.03 -0.06 -0.04 2.03 1.97 2u1aA5 PRO 3 HG3 0.01 0.02 -0.01 -0.04 2.03 2.01 2u1aA5 PRO 3 HD2 0.01 0.10 0.16 -0.04 3.68 3.91 2u1aA5 PRO 3 HD3 0.01 0.22 -0.20 -0.04 3.65 3.64 2u1aA5 ALA 4 H 0.01 0.01 0.08 -0.55 8.40 7.95 2u1aA5 ALA 4 HA 0.01 -0.12 0.43 -0.75 4.34 3.91 2u1aA5 ALA 4 HB3 0.02 0.03 0.05 -0.04 1.41 1.47 2u1aA5 GLN 5 H 0.01 -0.01 0.12 -0.55 8.47 8.05 2u1aA5 GLN 5 HA 0.01 0.08 0.33 -0.75 4.36 4.03 2u1aA5 GLN 5 HB2 0.01 -0.03 0.01 -0.04 2.15 2.10 2u1aA5 GLN 5 HB3 0.01 0.05 0.05 -0.04 2.02 2.08 2u1aA5 GLN 5 HG2 0.01 0.02 0.03 -0.04 2.40 2.42 2u1aA5 GLN 5 HG3 0.01 -0.07 0.07 -0.04 2.39 2.36 2u1aA5 GLN 5 HE21 0.00 0.01 0.01 -0.04 6.97 6.95 2u1aA5 GLN 5 HE22 0.00 -0.01 0.01 -0.04 7.69 7.66 2u1aA5 PRO 6 HA 0.01 0.19 0.60 -0.51 4.44 4.73 2u1aA5 PRO 6 HB2 0.01 -0.04 0.20 -0.04 2.28 2.41 2u1aA5 PRO 6 HB3 0.01 0.09 0.11 -0.04 2.02 2.18 2u1aA5 PRO 6 HG2 0.01 -0.01 0.14 -0.04 2.03 2.13 2u1aA5 PRO 6 HG3 0.01 0.05 0.10 -0.04 2.03 2.14 2u1aA5 PRO 6 HD2 0.01 0.05 0.08 -0.04 3.68 3.78 2u1aA5 PRO 6 HD3 0.01 0.14 0.19 -0.04 3.65 3.95 2u1aA5 LEU 7 H 0.01 0.55 -0.12 -0.55 8.37 8.26 2u1aA5 LEU 7 HA 0.01 0.12 0.84 -0.75 4.35 4.57 2u1aA5 LEU 7 HB2 0.01 -0.06 -0.13 -0.04 1.64 1.43 2u1aA5 LEU 7 HB3 0.02 0.08 0.10 -0.04 1.64 1.79 2u1aA5 LEU 7 HG 0.01 -0.01 -0.04 -0.04 1.64 1.57 2u1aA5 LEU 7 HD13 0.01 -0.01 -0.05 -0.04 0.93 0.84 2u1aA5 LEU 7 HD23 0.01 -0.00 -0.06 -0.04 0.89 0.80 2u1aA5 SER 8 H 0.01 0.18 0.03 -0.55 8.46 8.14 2u1aA5 SER 8 HA 0.01 -0.01 0.26 -0.75 4.49 4.00 2u1aA5 SER 8 HB2 0.03 0.22 -0.20 -0.04 3.95 3.96 2u1aA5 SER 8 HB3 0.03 0.02 0.17 -0.04 3.93 4.10 2u1aA5 GLU 9 H 0.02 -0.07 -0.60 -0.55 8.60 7.40 2u1aA5 GLU 9 HA 0.02 -0.02 0.24 -0.75 4.29 3.78 2u1aA5 GLU 9 HB2 0.02 0.19 -0.17 -0.04 2.09 2.08 2u1aA5 GLU 9 HB3 0.01 -0.01 0.11 -0.04 1.99 2.06 2u1aA5 GLU 9 HG2 0.01 0.02 -0.01 -0.04 2.34 2.32 2u1aA5 GLU 9 HG3 0.01 -0.09 -0.15 -0.04 2.34 2.07 2u1aA5 ASN 10 H 0.03 0.16 0.18 -0.55 8.53 8.36 2u1aA5 ASN 10 HA 0.05 0.03 0.37 -0.75 4.76 4.46 2u1aA5 ASN 10 HB2 0.03 -0.07 -0.41 -0.04 2.88 2.38 2u1aA5 ASN 10 HB3 0.03 -0.09 -0.09 -0.04 2.79 2.61 2u1aA5 ASN 10 HD21 0.03 -0.11 0.06 -0.04 7.03 6.97 2u1aA5 ASN 10 HD22 0.03 0.01 0.00 -0.04 7.74 7.73 2u1aA5 PRO 11 HA 0.04 0.21 0.42 -0.51 4.44 4.60 2u1aA5 PRO 11 HB2 0.00 -0.01 0.03 -0.04 2.28 2.26 2u1aA5 PRO 11 HB3 -0.01 0.03 0.15 -0.04 2.02 2.15 2u1aA5 PRO 11 HG2 0.01 -0.00 0.06 -0.04 2.03 2.05 2u1aA5 PRO 11 HG3 -0.00 0.03 0.05 -0.04 2.03 2.07 2u1aA5 PRO 11 HD2 0.02 0.03 0.11 -0.04 3.68 3.80 2u1aA5 PRO 11 HD3 0.01 0.11 0.04 -0.04 3.65 3.77 2u1aA5 PRO 12 HA 0.02 0.11 0.39 -0.51 4.44 4.45 2u1aA5 PRO 12 HB2 0.04 -0.11 0.15 -0.04 2.28 2.32 2u1aA5 PRO 12 HB3 0.00 0.06 0.12 -0.04 2.02 2.17 2u1aA5 PRO 12 HG2 -0.02 -0.08 0.02 -0.04 2.03 1.92 2u1aA5 PRO 12 HG3 -0.02 0.04 0.08 -0.04 2.03 2.08 2u1aA5 PRO 12 HD2 0.03 0.08 0.18 -0.04 3.68 3.93 2u1aA5 PRO 12 HD3 -0.00 0.18 0.43 -0.04 3.65 4.22 2u1aA5 ASN 13 H 0.03 0.14 0.13 -0.55 8.53 8.29 2u1aA5 ASN 13 HA 0.07 0.12 0.92 -0.75 4.76 5.12 2u1aA5 ASN 13 HB2 -0.00 0.02 0.20 -0.04 2.88 3.05 2u1aA5 ASN 13 HB3 0.15 -0.09 0.03 -0.04 2.79 2.84 2u1aA5 ASN 13 HD21 0.03 -0.25 -0.28 -0.04 7.03 6.49 2u1aA5 ASN 13 HD22 -0.16 0.40 -0.50 -0.04 7.74 7.45 2u1aA5 HIS 14 H -0.16 0.33 0.12 -0.55 8.41 8.14 2u1aA5 HIS 14 HA 0.07 0.10 0.72 -0.75 4.63 4.77 2u1aA5 HIS 14 HB2 0.05 0.21 0.06 -0.04 3.26 3.54 2u1aA5 HIS 14 HB3 0.03 -0.20 -0.08 -0.04 3.20 2.91 2u1aA5 HIS 14 HD2 0.01 -0.02 -0.11 -0.04 6.97 6.80 2u1aA5 HIS 14 HE1 0.02 0.26 -0.04 -0.04 7.75 7.95 2u1aA5 ILE 15 H -0.05 0.03 -0.03 -0.55 8.25 7.64 2u1aA5 ILE 15 HA -0.12 0.34 0.83 -0.75 4.18 4.48 2u1aA5 ILE 15 HB -0.19 -0.04 0.01 -0.04 1.89 1.62 2u1aA5 ILE 15 HG12 -0.31 -0.03 -0.00 -0.04 1.49 1.10 2u1aA5 ILE 15 HG13 -0.18 0.11 -0.16 -0.04 1.21 0.94 2u1aA5 ILE 15 HG23 0.14 0.01 -0.26 -0.04 0.93 0.78 2u1aA5 ILE 15 HD13 -0.09 0.01 -0.09 -0.04 0.88 0.67 2u1aA5 LEU 16 H -0.03 0.78 0.16 -0.55 8.37 8.73 2u1aA5 LEU 16 HA 0.07 0.19 0.55 -0.75 4.35 4.41 2u1aA5 LEU 16 HB2 0.04 0.01 -0.02 -0.04 1.64 1.63 2u1aA5 LEU 16 HB3 0.03 0.04 -0.36 -0.04 1.64 1.31 2u1aA5 LEU 16 HG 0.11 -0.22 -0.63 -0.04 1.64 0.86 2u1aA5 LEU 16 HD13 0.14 0.04 -0.12 -0.04 0.93 0.94 2u1aA5 LEU 16 HD23 0.15 0.02 -0.18 -0.04 0.89 0.85 2u1aA5 PHE 17 H 0.13 0.73 0.04 -0.55 8.34 8.69 2u1aA5 PHE 17 HA 0.16 0.32 1.10 -0.75 4.62 5.44 2u1aA5 PHE 17 HB2 0.25 -0.07 0.03 -0.04 3.15 3.31 2u1aA5 PHE 17 HB3 0.08 0.08 0.09 -0.04 3.06 3.27 2u1aA5 PHE 17 HD2 -0.01 0.05 -0.04 -0.04 7.28 7.24 2u1aA5 PHE 17 HE2 -0.04 -0.03 -0.11 -0.04 7.38 7.16 2u1aA5 PHE 17 HZ -0.05 -0.03 -0.09 -0.04 7.32 7.12 2u1aA5 LEU 18 H -0.08 0.77 0.45 -0.55 8.37 8.96 2u1aA5 LEU 18 HA -1.29 -0.01 0.22 -0.75 4.35 2.52 2u1aA5 LEU 18 HB2 -0.30 -0.38 -0.25 -0.04 1.64 0.67 2u1aA5 LEU 18 HB3 -0.29 0.06 -0.09 -0.04 1.64 1.27 2u1aA5 LEU 18 HG -0.43 0.01 0.28 -0.04 1.64 1.46 2u1aA5 LEU 18 HD13 -0.24 -0.01 -0.04 -0.04 0.93 0.61 2u1aA5 LEU 18 HD23 -1.10 -0.05 -0.08 -0.04 0.89 -0.37 2u1aA5 THR 19 H -0.20 0.47 0.43 -0.55 8.28 8.44 2u1aA5 THR 19 HA 0.02 0.01 0.88 -0.75 4.39 4.54 2u1aA5 THR 19 HB 0.02 0.15 0.27 -0.04 4.32 4.72 2u1aA5 THR 19 HG23 0.00 -0.03 -0.12 -0.04 1.22 1.02 2u1aA5 ASN 20 H 0.02 0.30 0.31 -0.55 8.53 8.61 2u1aA5 ASN 20 HA -0.01 0.03 0.29 -0.75 4.76 4.32 2u1aA5 ASN 20 HB2 -0.04 0.08 0.17 -0.04 2.88 3.06 2u1aA5 ASN 20 HB3 -0.02 -0.21 0.49 -0.04 2.79 3.01 2u1aA5 ASN 20 HD21 -0.04 0.04 0.05 -0.04 7.03 7.04 2u1aA5 ASN 20 HD22 -0.04 -0.09 0.02 -0.04 7.74 7.59 2u1aA5 LEU 21 H 0.04 0.14 0.12 -0.55 8.37 8.12 2u1aA5 LEU 21 HA 0.04 0.19 0.83 -0.75 4.35 4.66 2u1aA5 LEU 21 HB2 0.10 0.30 0.20 -0.04 1.64 2.19 2u1aA5 LEU 21 HB3 0.11 -0.01 0.00 -0.04 1.64 1.70 2u1aA5 LEU 21 HG 0.07 0.01 -0.10 -0.04 1.64 1.58 2u1aA5 LEU 21 HD13 0.13 0.00 -0.39 -0.04 0.93 0.63 2u1aA5 LEU 21 HD23 0.09 0.01 -0.54 -0.04 0.89 0.41 2u1aA5 PRO 22 HA 0.01 0.07 0.30 -0.51 4.44 4.30 2u1aA5 PRO 22 HB2 0.02 -0.21 0.15 -0.04 2.28 2.20 2u1aA5 PRO 22 HB3 0.01 0.09 0.07 -0.04 2.02 2.14 2u1aA5 PRO 22 HG2 -0.04 0.07 0.03 -0.04 2.03 2.06 2u1aA5 PRO 22 HG3 -0.02 0.05 0.02 -0.04 2.03 2.04 2u1aA5 PRO 22 HD2 -0.01 0.16 0.14 -0.04 3.68 3.92 2u1aA5 PRO 22 HD3 -0.02 0.13 -0.28 -0.04 3.65 3.45 2u1aA5 GLU 23 H 0.05 -0.13 0.03 -0.55 8.60 8.00 2u1aA5 GLU 23 HA 0.11 0.27 0.44 -0.75 4.29 4.34 2u1aA5 GLU 23 HB2 0.04 0.14 -0.20 -0.04 2.09 2.02 2u1aA5 GLU 23 HB3 0.05 -0.09 -0.09 -0.04 1.99 1.81 2u1aA5 GLU 23 HG2 0.11 0.10 0.18 -0.04 2.34 2.69 2u1aA5 GLU 23 HG3 0.04 0.01 0.10 -0.04 2.34 2.44 2u1aA5 GLU 24 H 0.05 -0.00 0.16 -0.55 8.60 8.26 2u1aA5 GLU 24 HA 0.04 0.12 0.46 -0.75 4.29 4.16 2u1aA5 GLU 24 HB2 0.03 0.03 0.08 -0.04 2.09 2.19 2u1aA5 GLU 24 HB3 0.03 0.02 0.12 -0.04 1.99 2.12 2u1aA5 GLU 24 HG2 0.03 -0.04 0.11 -0.04 2.34 2.40 2u1aA5 GLU 24 HG3 0.05 -0.06 -0.01 -0.04 2.34 2.28 2u1aA5 THR 25 H 0.07 -0.23 -0.53 -0.55 8.28 7.04 2u1aA5 THR 25 HA 0.06 -0.01 0.25 -0.75 4.39 3.94 2u1aA5 THR 25 HB 0.08 -0.05 -0.03 -0.04 4.32 4.27 2u1aA5 THR 25 HG23 0.10 -0.06 -0.07 -0.04 1.22 1.15 2u1aA5 ASN 26 H 0.02 0.12 0.17 -0.55 8.53 8.29 2u1aA5 ASN 26 HA -0.13 0.26 0.76 -0.75 4.76 4.90 2u1aA5 ASN 26 HB2 -0.06 0.23 0.08 -0.04 2.88 3.08 2u1aA5 ASN 26 HB3 -0.02 0.03 -0.05 -0.04 2.79 2.70 2u1aA5 ASN 26 HD21 -0.02 0.14 -0.02 -0.04 7.03 7.08 2u1aA5 ASN 26 HD22 -0.02 0.01 -0.09 -0.04 7.74 7.60 2u1aA5 GLU 27 H -0.10 0.27 0.20 -0.55 8.60 8.42 2u1aA5 GLU 27 HA 0.06 0.14 0.49 -0.75 4.29 4.22 2u1aA5 GLU 27 HB2 0.01 -0.06 0.07 -0.04 2.09 2.07 2u1aA5 GLU 27 HB3 0.05 0.08 0.17 -0.04 1.99 2.24 2u1aA5 GLU 27 HG2 0.03 -0.00 0.34 -0.04 2.34 2.66 2u1aA5 GLU 27 HG3 -0.09 -0.06 0.23 -0.04 2.34 2.38 2u1aA5 LEU 28 H -0.01 0.15 0.02 -0.55 8.37 7.99 2u1aA5 LEU 28 HA 0.03 0.15 0.46 -0.75 4.35 4.24 2u1aA5 LEU 28 HB2 0.01 0.07 0.09 -0.04 1.64 1.76 2u1aA5 LEU 28 HB3 -0.01 0.00 0.06 -0.04 1.64 1.65 2u1aA5 LEU 28 HG 0.01 -0.03 0.01 -0.04 1.64 1.59 2u1aA5 LEU 28 HD13 0.02 0.02 0.01 -0.04 0.93 0.94 2u1aA5 LEU 28 HD23 -0.00 0.01 -0.06 -0.04 0.89 0.80 2u1aA5 MET 29 H -0.01 0.01 -0.61 -0.55 8.47 7.31 2u1aA5 MET 29 HA -0.03 0.13 0.38 -0.75 4.52 4.24 2u1aA5 MET 29 HB2 -0.02 -0.04 0.09 -0.04 2.15 2.14 2u1aA5 MET 29 HB3 -0.02 0.08 0.20 -0.04 2.03 2.25 2u1aA5 MET 29 HG2 -0.06 0.01 0.00 -0.04 2.63 2.54 2u1aA5 MET 29 HG3 -0.03 0.04 0.01 -0.04 2.56 2.54 2u1aA5 MET 29 HE3 0.02 0.04 -0.04 -0.04 2.10 2.07 2u1aA5 LEU 30 H -0.01 0.59 0.01 -0.55 8.37 8.41 2u1aA5 LEU 30 HA -0.30 0.06 0.39 -0.75 4.35 3.75 2u1aA5 LEU 30 HB2 0.08 0.14 0.14 -0.04 1.64 1.96 2u1aA5 LEU 30 HB3 0.21 -0.01 -0.07 -0.04 1.64 1.72 2u1aA5 LEU 30 HG -0.07 -0.02 -0.02 -0.04 1.64 1.49 2u1aA5 LEU 30 HD13 0.09 0.05 -0.05 -0.04 0.93 0.98 2u1aA5 LEU 30 HD23 0.19 0.00 -0.11 -0.04 0.89 0.92 2u1aA5 SER 31 H 0.04 0.20 -0.60 -0.55 8.46 7.56 2u1aA5 SER 31 HA 0.24 0.06 0.43 -0.75 4.49 4.47 2u1aA5 SER 31 HB2 0.09 0.14 0.10 -0.04 3.95 4.24 2u1aA5 SER 31 HB3 0.07 -0.03 0.13 -0.04 3.93 4.06 2u1aA5 MET 32 H 0.01 0.53 -0.30 -0.55 8.47 8.16 2u1aA5 MET 32 HA 0.03 0.08 0.52 -0.75 4.52 4.40 2u1aA5 MET 32 HB2 -0.02 -0.04 0.10 -0.04 2.15 2.15 2u1aA5 MET 32 HB3 -0.01 0.25 0.23 -0.04 2.03 2.46 2u1aA5 MET 32 HG2 -0.07 0.13 -0.10 -0.04 2.63 2.55 2u1aA5 MET 32 HG3 -0.06 -0.06 -0.31 -0.04 2.56 2.09 2u1aA5 MET 32 HE3 -0.06 -0.00 -0.04 -0.04 2.10 1.95 2u1aA5 LEU 33 H -0.11 0.40 -0.33 -0.55 8.37 7.78 2u1aA5 LEU 33 HA -0.10 0.04 0.41 -0.75 4.35 3.95 2u1aA5 LEU 33 HB2 -0.36 0.00 0.20 -0.04 1.64 1.45 2u1aA5 LEU 33 HB3 -0.46 0.01 -0.08 -0.04 1.64 1.07 2u1aA5 LEU 33 HG -0.16 0.01 -0.02 -0.04 1.64 1.43 2u1aA5 LEU 33 HD13 -0.26 -0.03 -0.10 -0.04 0.93 0.50 2u1aA5 LEU 33 HD23 -0.15 -0.00 0.00 -0.04 0.89 0.70 2u1aA5 PHE 34 H -0.08 0.38 -0.41 -0.55 8.34 7.68 2u1aA5 PHE 34 HA 0.45 0.09 0.60 -0.75 4.62 5.01 2u1aA5 PHE 34 HB2 0.02 0.07 0.06 -0.04 3.15 3.26 2u1aA5 PHE 34 HB3 -0.24 -0.09 -0.03 -0.04 3.06 2.66 2u1aA5 PHE 34 HD2 0.29 -0.01 -0.15 -0.04 7.28 7.37 2u1aA5 PHE 34 HE2 0.16 -0.03 -0.17 -0.04 7.38 7.30 2u1aA5 PHE 34 HZ 0.11 0.00 -0.14 -0.04 7.32 7.25 2u1aA5 ASN 35 H 0.17 0.18 -0.55 -0.55 8.53 7.78 2u1aA5 ASN 35 HA -0.01 0.02 0.46 -0.75 4.76 4.48 2u1aA5 ASN 35 HB2 0.08 -0.01 0.10 -0.04 2.88 3.01 2u1aA5 ASN 35 HB3 -0.02 0.04 0.27 -0.04 2.79 3.04 2u1aA5 ASN 35 HD21 -1.18 0.01 0.01 -0.04 7.03 5.83 2u1aA5 ASN 35 HD22 -0.47 -0.04 -0.09 -0.04 7.74 7.10 2u1aA5 GLN 36 H -0.01 0.48 -0.28 -0.55 8.47 8.12 2u1aA5 GLN 36 HA -0.23 -0.05 0.29 -0.75 4.36 3.62 2u1aA5 GLN 36 HB2 -0.09 0.30 -0.01 -0.04 2.15 2.31 2u1aA5 GLN 36 HB3 -0.81 -0.06 -0.14 -0.04 2.02 0.97 2u1aA5 GLN 36 HG2 -0.20 -0.07 0.06 -0.04 2.40 2.16 2u1aA5 GLN 36 HG3 -0.11 0.08 0.10 -0.04 2.39 2.42 2u1aA5 GLN 36 HE21 0.06 0.20 0.05 -0.04 6.97 7.24 2u1aA5 GLN 36 HE22 0.02 -0.05 -0.02 -0.04 7.69 7.60 2u1aA5 PHE 37 H 0.23 0.19 -0.97 -0.55 8.34 7.24 2u1aA5 PHE 37 HA 0.06 0.10 0.62 -0.75 4.62 4.64 2u1aA5 PHE 37 HB2 0.61 0.16 0.11 -0.04 3.15 3.99 2u1aA5 PHE 37 HB3 0.18 -0.14 -0.03 -0.04 3.06 3.03 2u1aA5 PHE 37 HD2 0.17 0.07 -0.00 -0.04 7.28 7.48 2u1aA5 PHE 37 HE2 0.01 0.03 -0.07 -0.04 7.38 7.31 2u1aA5 PHE 37 HZ -0.01 0.05 -0.26 -0.04 7.32 7.06 2u1aA5 PRO 38 HA 0.03 0.08 0.37 -0.51 4.44 4.41 2u1aA5 PRO 38 HB2 0.07 -0.01 0.21 -0.04 2.28 2.51 2u1aA5 PRO 38 HB3 0.02 0.04 0.14 -0.04 2.02 2.18 2u1aA5 PRO 38 HG2 0.12 -0.05 0.10 -0.04 2.03 2.17 2u1aA5 PRO 38 HG3 0.05 0.04 0.11 -0.04 2.03 2.18 2u1aA5 PRO 38 HD2 0.13 0.05 0.26 -0.04 3.68 4.08 2u1aA5 PRO 38 HD3 -0.03 0.22 0.23 -0.04 3.65 4.02 2u1aA5 GLY 39 H 0.35 0.46 0.52 -0.55 8.43 9.21 2u1aA5 GLY 39 HA2 0.24 0.03 0.36 -0.51 4.01 4.14 2u1aA5 GLY 39 HA3 0.28 -0.08 0.36 -0.51 4.01 4.06 2u1aA5 PHE 40 H 0.57 0.56 0.24 -0.55 8.34 9.16 2u1aA5 PHE 40 HA -0.25 -0.08 0.38 -0.75 4.62 3.92 2u1aA5 PHE 40 HB2 -0.03 -0.07 -0.17 -0.04 3.15 2.84 2u1aA5 PHE 40 HB3 0.16 0.37 0.28 -0.04 3.06 3.83 2u1aA5 PHE 40 HD2 0.05 -0.15 -0.20 -0.04 7.28 6.94 2u1aA5 PHE 40 HE2 0.02 -0.04 -0.02 -0.04 7.38 7.29 2u1aA5 PHE 40 HZ 0.01 -0.04 -0.00 -0.04 7.32 7.25 2u1aA5 LYS 41 H -0.24 -0.00 0.33 -0.55 8.42 7.95 2u1aA5 LYS 41 HA -0.25 0.16 0.82 -0.75 4.32 4.30 2u1aA5 LYS 41 HB2 -0.08 -0.30 0.08 -0.04 1.87 1.53 2u1aA5 LYS 41 HB3 -0.17 -0.06 0.15 -0.04 1.79 1.67 2u1aA5 LYS 41 HG2 -0.12 0.03 0.08 -0.04 1.46 1.42 2u1aA5 LYS 41 HG3 -0.04 -0.03 0.04 -0.04 1.46 1.38 2u1aA5 LYS 41 HD2 -0.08 -0.04 -0.09 -0.04 1.69 1.43 2u1aA5 LYS 41 HD3 -0.10 -0.02 -0.08 -0.04 1.68 1.44 2u1aA5 LYS 41 HE2 -0.03 -0.02 -0.03 -0.04 2.99 2.86 2u1aA5 LYS 41 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 2u1aA5 GLU 42 H -0.30 0.66 0.43 -0.55 8.60 8.85 2u1aA5 GLU 42 HA -0.19 0.18 0.79 -0.75 4.29 4.32 2u1aA5 GLU 42 HB2 -0.16 0.08 -0.10 -0.04 2.09 1.87 2u1aA5 GLU 42 HB3 -0.26 -0.09 0.04 -0.04 1.99 1.64 2u1aA5 GLU 42 HG2 -0.14 -0.00 -0.15 -0.04 2.34 2.01 2u1aA5 GLU 42 HG3 -0.10 -0.01 0.12 -0.04 2.34 2.32 2u1aA5 VAL 43 H -0.11 0.26 0.12 -0.55 8.24 7.97 2u1aA5 VAL 43 HA -0.17 0.21 0.75 -0.75 4.13 4.16 2u1aA5 VAL 43 HB 0.06 -0.01 0.01 -0.04 2.12 2.14 2u1aA5 VAL 43 HG13 0.25 -0.01 -0.25 -0.04 0.97 0.93 2u1aA5 VAL 43 HG23 -0.12 0.00 -0.36 -0.04 0.95 0.43 2u1aA5 ARG 44 H 0.05 0.48 0.14 -0.55 8.46 8.58 2u1aA5 ARG 44 HA 0.09 0.15 0.94 -0.75 4.34 4.76 2u1aA5 ARG 44 HB2 0.22 0.06 0.06 -0.04 1.90 2.19 2u1aA5 ARG 44 HB3 0.26 -0.07 0.27 -0.04 1.80 2.22 2u1aA5 ARG 44 HG2 0.10 -0.05 0.00 -0.04 1.67 1.68 2u1aA5 ARG 44 HG3 0.11 0.04 0.01 -0.04 1.67 1.79 2u1aA5 ARG 44 HD2 0.05 0.00 -0.02 -0.04 3.22 3.21 2u1aA5 ARG 44 HD3 0.15 0.03 -0.01 -0.04 3.22 3.35 2u1aA5 LEU 45 H 0.10 0.30 -0.09 -0.55 8.37 8.13 2u1aA5 LEU 45 HA 0.15 0.25 0.66 -0.75 4.35 4.65 2u1aA5 LEU 45 HB2 0.17 0.01 -0.22 -0.04 1.64 1.56 2u1aA5 LEU 45 HB3 0.13 -0.00 0.12 -0.04 1.64 1.85 2u1aA5 LEU 45 HG 0.15 0.03 -0.20 -0.04 1.64 1.57 2u1aA5 LEU 45 HD13 0.12 0.03 -0.38 -0.04 0.93 0.65 2u1aA5 LEU 45 HD23 0.16 0.02 -0.42 -0.04 0.89 0.61 2u1aA5 VAL 46 H 0.14 0.11 0.08 -0.55 8.24 8.02 2u1aA5 VAL 46 HA 0.28 0.11 0.52 -0.75 4.13 4.29 2u1aA5 VAL 46 HB 0.08 0.12 -0.28 -0.04 2.12 2.01 2u1aA5 VAL 46 HG13 0.07 -0.00 -0.07 -0.04 0.97 0.93 2u1aA5 VAL 46 HG23 0.08 0.00 0.15 -0.04 0.95 1.14 2u1aA5 PRO 47 HA 0.03 0.29 0.78 -0.51 4.44 5.03 2u1aA5 PRO 47 HB2 -0.03 -0.12 0.23 -0.04 2.28 2.32 2u1aA5 PRO 47 HB3 0.01 0.15 0.11 -0.04 2.02 2.25 2u1aA5 PRO 47 HG2 0.02 0.09 0.12 -0.04 2.03 2.22 2u1aA5 PRO 47 HG3 0.06 0.07 0.04 -0.04 2.03 2.15 2u1aA5 PRO 47 HD2 -0.08 0.07 -0.07 -0.04 3.68 3.57 2u1aA5 PRO 47 HD3 0.16 -0.01 0.24 -0.04 3.65 4.00 2u1aA5 GLY 48 H -0.07 0.16 0.16 -0.55 8.43 8.13 2u1aA5 GLY 48 HA2 -0.20 0.16 0.45 -0.51 4.01 3.91 2u1aA5 GLY 48 HA3 -0.10 0.02 0.35 -0.51 4.01 3.76 2u1aA5 ARG 49 H -0.14 -0.16 -0.47 -0.55 8.46 7.14 2u1aA5 ARG 49 HA -0.08 0.14 0.37 -0.75 4.34 4.01 2u1aA5 ARG 49 HB2 -0.01 -0.10 0.20 -0.04 1.90 1.95 2u1aA5 ARG 49 HB3 0.02 -0.18 0.11 -0.04 1.80 1.71 2u1aA5 ARG 49 HG2 -0.01 0.09 0.01 -0.04 1.67 1.72 2u1aA5 ARG 49 HG3 -0.04 -0.05 0.04 -0.04 1.67 1.58 2u1aA5 ARG 49 HD2 0.02 -0.03 0.08 -0.04 3.22 3.24 2u1aA5 ARG 49 HD3 0.01 0.07 0.02 -0.04 3.22 3.28 2u1aA5 HIS 50 H 0.06 -0.00 0.07 -0.55 8.41 7.99 2u1aA5 HIS 50 HA 0.06 -0.07 0.08 -0.75 4.63 3.94 2u1aA5 HIS 50 HB2 0.04 0.29 0.24 -0.04 3.26 3.79 2u1aA5 HIS 50 HB3 0.04 -0.07 -0.02 -0.04 3.20 3.10 2u1aA5 HIS 50 HD2 0.04 -0.27 -0.15 -0.04 6.97 6.54 2u1aA5 HIS 50 HE1 0.02 -0.06 -0.05 -0.04 7.75 7.61 2u1aA5 ASP 51 H 0.08 -0.20 -0.27 -0.55 8.40 7.47 2u1aA5 ASP 51 HA 0.08 0.28 0.82 -0.75 4.63 5.06 2u1aA5 ASP 51 HB2 0.04 -0.04 -0.04 -0.04 2.71 2.62 2u1aA5 ASP 51 HB3 0.04 0.22 -0.24 -0.04 2.70 2.68 2u1aA5 ILE 52 H 0.10 -0.07 0.06 -0.55 8.25 7.80 2u1aA5 ILE 52 HA 0.12 0.20 1.02 -0.75 4.18 4.76 2u1aA5 ILE 52 HB 0.25 0.10 -0.00 -0.04 1.89 2.20 2u1aA5 ILE 52 HG12 0.06 -0.01 0.05 -0.04 1.49 1.54 2u1aA5 ILE 52 HG13 0.09 -0.14 0.25 -0.04 1.21 1.37 2u1aA5 ILE 52 HG23 0.10 0.02 -0.18 -0.04 0.93 0.84 2u1aA5 ILE 52 HD13 0.05 0.03 -0.02 -0.04 0.88 0.90 2u1aA5 ALA 53 H 0.14 0.73 0.40 -0.55 8.40 9.12 2u1aA5 ALA 53 HA 0.20 0.19 0.86 -0.75 4.34 4.83 2u1aA5 ALA 53 HB3 0.19 0.01 -0.09 -0.04 1.41 1.48 2u1aA5 PHE 54 H 0.26 0.54 0.25 -0.55 8.34 8.84 2u1aA5 PHE 54 HA 0.13 0.17 0.84 -0.75 4.62 5.01 2u1aA5 PHE 54 HB2 0.04 0.03 0.06 -0.04 3.15 3.24 2u1aA5 PHE 54 HB3 0.00 -0.11 0.28 -0.04 3.06 3.19 2u1aA5 PHE 54 HD2 0.03 -0.00 -0.07 -0.04 7.28 7.20 2u1aA5 PHE 54 HE2 -0.03 0.02 -0.12 -0.04 7.38 7.20 2u1aA5 PHE 54 HZ -0.06 0.03 -0.09 -0.04 7.32 7.16 2u1aA5 VAL 55 H -0.02 0.81 0.11 -0.55 8.24 8.58 2u1aA5 VAL 55 HA -0.49 0.19 0.76 -0.75 4.13 3.83 2u1aA5 VAL 55 HB -0.26 0.07 0.17 -0.04 2.12 2.06 2u1aA5 VAL 55 HG13 -0.93 0.00 -0.19 -0.04 0.97 -0.20 2u1aA5 VAL 55 HG23 -0.60 -0.03 -0.23 -0.04 0.95 0.05 2u1aA5 GLU 56 H -0.46 0.56 0.13 -0.55 8.60 8.28 2u1aA5 GLU 56 HA -0.24 0.19 0.74 -0.75 4.29 4.23 2u1aA5 GLU 56 HB2 -0.44 -0.01 0.05 -0.04 2.09 1.65 2u1aA5 GLU 56 HB3 -0.25 -0.16 0.24 -0.04 1.99 1.77 2u1aA5 GLU 56 HG2 -0.11 0.09 -0.04 -0.04 2.34 2.23 2u1aA5 GLU 56 HG3 -0.31 -0.01 -0.04 -0.04 2.34 1.94 2u1aA5 PHE 57 H 0.04 0.61 0.13 -0.55 8.34 8.56 2u1aA5 PHE 57 HA -0.01 -0.05 0.71 -0.75 4.62 4.51 2u1aA5 PHE 57 HB2 -0.05 0.02 -0.02 -0.04 3.15 3.06 2u1aA5 PHE 57 HB3 0.00 -0.07 -0.10 -0.04 3.06 2.85 2u1aA5 PHE 57 HD2 -0.04 -0.06 -0.17 -0.04 7.28 6.98 2u1aA5 PHE 57 HE2 0.25 0.03 -0.02 -0.04 7.38 7.59 2u1aA5 PHE 57 HZ 0.50 0.10 0.10 -0.04 7.32 7.97 2u1aA5 ASP 58 H 0.10 0.17 0.02 -0.55 8.40 8.14 2u1aA5 ASP 58 HA 0.06 0.05 0.31 -0.75 4.63 4.29 2u1aA5 ASP 58 HB2 0.07 0.21 0.13 -0.04 2.71 3.08 2u1aA5 ASP 58 HB3 0.19 -0.19 -0.00 -0.04 2.70 2.66 2u1aA5 ASN 59 H 0.20 0.02 -0.50 -0.55 8.53 7.70 2u1aA5 ASN 59 HA 0.01 0.19 0.82 -0.75 4.76 5.03 2u1aA5 ASN 59 HB2 0.01 0.18 0.04 -0.04 2.88 3.08 2u1aA5 ASN 59 HB3 0.06 0.03 -0.05 -0.04 2.79 2.79 2u1aA5 ASN 59 HD21 -0.01 0.14 0.06 -0.04 7.03 7.17 2u1aA5 ASN 59 HD22 -0.01 0.02 0.01 -0.04 7.74 7.72 2u1aA5 GLU 60 H 0.01 0.28 0.12 -0.55 8.60 8.46 2u1aA5 GLU 60 HA 0.03 0.20 0.50 -0.75 4.29 4.26 2u1aA5 GLU 60 HB2 0.01 0.03 0.15 -0.04 2.09 2.23 2u1aA5 GLU 60 HB3 0.10 -0.01 -0.27 -0.04 1.99 1.77 2u1aA5 GLU 60 HG2 -0.01 0.08 0.04 -0.04 2.34 2.41 2u1aA5 GLU 60 HG3 -0.02 -0.13 0.05 -0.04 2.34 2.20 2u1aA5 VAL 61 H -0.03 0.11 -0.42 -0.55 8.24 7.35 2u1aA5 VAL 61 HA -0.07 0.18 0.68 -0.75 4.13 4.16 2u1aA5 VAL 61 HB -0.02 -0.00 0.04 -0.04 2.12 2.10 2u1aA5 VAL 61 HG13 -0.02 0.02 -0.07 -0.04 0.97 0.87 2u1aA5 VAL 61 HG23 -0.02 0.01 -0.00 -0.04 0.95 0.89 2u1aA5 GLN 62 H -0.06 0.15 -0.14 -0.55 8.47 7.87 2u1aA5 GLN 62 HA -0.27 0.12 0.59 -0.75 4.36 4.04 2u1aA5 GLN 62 HB2 0.05 -0.03 -0.10 -0.04 2.15 2.03 2u1aA5 GLN 62 HB3 0.11 0.01 -0.07 -0.04 2.02 2.02 2u1aA5 GLN 62 HG2 0.12 0.11 -0.10 -0.04 2.40 2.49 2u1aA5 GLN 62 HG3 0.04 -0.16 0.03 -0.04 2.39 2.26 2u1aA5 GLN 62 HE21 0.11 0.04 0.06 -0.04 6.97 7.14 2u1aA5 GLN 62 HE22 0.13 -0.03 0.12 -0.04 7.69 7.87 2u1aA5 ALA 63 H -0.23 0.38 0.02 -0.55 8.40 8.02 2u1aA5 ALA 63 HA -1.43 0.08 0.47 -0.75 4.34 2.71 2u1aA5 ALA 63 HB3 0.06 0.08 0.04 -0.04 1.41 1.55 2u1aA5 GLY 64 H -0.21 0.38 -0.20 -0.55 8.43 7.86 2u1aA5 GLY 64 HA2 -0.11 0.00 0.35 -0.51 4.01 3.74 2u1aA5 GLY 64 HA3 -0.12 0.16 0.32 -0.51 4.01 3.86 2u1aA5 ALA 65 H -0.41 0.18 -0.68 -0.55 8.40 6.94 2u1aA5 ALA 65 HA -0.17 0.05 0.43 -0.75 4.34 3.90 2u1aA5 ALA 65 HB3 -0.43 0.04 0.11 -0.04 1.41 1.09 2u1aA5 ALA 66 H -1.46 0.59 -0.06 -0.55 8.40 6.92 2u1aA5 ALA 66 HA -0.23 0.02 0.33 -0.75 4.34 3.71 2u1aA5 ALA 66 HB3 -0.28 0.05 0.06 -0.04 1.41 1.20 2u1aA5 ARG 67 H -0.32 0.58 -0.34 -0.55 8.46 7.84 2u1aA5 ARG 67 HA 0.08 0.10 0.29 -0.75 4.34 4.05 2u1aA5 ARG 67 HB2 -0.01 0.11 -0.00 -0.04 1.90 1.96 2u1aA5 ARG 67 HB3 -0.01 -0.03 0.00 -0.04 1.80 1.72 2u1aA5 ARG 67 HG2 0.15 -0.09 -0.07 -0.04 1.67 1.62 2u1aA5 ARG 67 HG3 0.09 -0.01 -0.06 -0.04 1.67 1.65 2u1aA5 ARG 67 HD2 0.09 -0.03 -0.08 -0.04 3.22 3.16 2u1aA5 ARG 67 HD3 0.11 0.11 -0.00 -0.04 3.22 3.40 2u1aA5 ASP 68 H -0.10 0.56 -0.27 -0.55 8.40 8.05 2u1aA5 ASP 68 HA 0.01 -0.06 0.35 -0.75 4.63 4.18 2u1aA5 ASP 68 HB2 -0.03 -0.02 0.17 -0.04 2.71 2.79 2u1aA5 ASP 68 HB3 -0.04 0.08 0.18 -0.04 2.70 2.88 2u1aA5 ALA 69 H -0.01 0.42 -0.59 -0.55 8.40 7.67 2u1aA5 ALA 69 HA 0.05 0.04 0.59 -0.75 4.34 4.27 2u1aA5 ALA 69 HB3 0.14 -0.01 0.02 -0.04 1.41 1.53 2u1aA5 LEU 70 H 0.06 0.56 -0.28 -0.55 8.37 8.17 2u1aA5 LEU 70 HA 0.09 0.06 0.68 -0.75 4.35 4.43 2u1aA5 LEU 70 HB2 0.10 -0.18 0.12 -0.04 1.64 1.64 2u1aA5 LEU 70 HB3 -0.00 0.04 -0.12 -0.04 1.64 1.52 2u1aA5 LEU 70 HG 0.12 0.26 0.12 -0.04 1.64 2.09 2u1aA5 LEU 70 HD13 0.03 -0.04 -0.03 -0.04 0.93 0.86 2u1aA5 LEU 70 HD23 0.04 -0.02 -0.07 -0.04 0.89 0.80 2u1aA5 GLN 71 H 0.07 0.20 -0.16 -0.55 8.47 8.03 2u1aA5 GLN 71 HA 0.08 0.05 0.59 -0.75 4.36 4.33 2u1aA5 GLN 71 HB2 0.05 0.11 -0.07 -0.04 2.15 2.21 2u1aA5 GLN 71 HB3 0.06 -0.05 -0.03 -0.04 2.02 1.96 2u1aA5 GLN 71 HG2 0.07 0.01 0.20 -0.04 2.40 2.64 2u1aA5 GLN 71 HG3 0.10 -0.06 -0.01 -0.04 2.39 2.38 2u1aA5 GLN 71 HE21 0.05 0.03 -0.04 -0.04 6.97 6.97 2u1aA5 GLN 71 HE22 0.05 -0.03 -0.05 -0.04 7.69 7.62 2u1aA5 GLY 72 H 0.10 -0.01 -0.52 -0.55 8.43 7.45 2u1aA5 GLY 72 HA2 0.06 0.31 0.28 -0.51 4.01 4.14 2u1aA5 GLY 72 HA3 0.04 0.03 0.28 -0.51 4.01 3.86 2u1aA5 PHE 73 H 0.20 0.27 -0.14 -0.55 8.34 8.13 2u1aA5 PHE 73 HA 0.01 0.08 0.38 -0.75 4.62 4.34 2u1aA5 PHE 73 HB2 0.02 0.08 0.09 -0.04 3.15 3.29 2u1aA5 PHE 73 HB3 0.02 -0.04 0.14 -0.04 3.06 3.14 2u1aA5 PHE 73 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 2u1aA5 PHE 73 HE2 0.00 0.01 -0.10 -0.04 7.38 7.25 2u1aA5 PHE 73 HZ -0.00 0.01 -0.06 -0.04 7.32 7.23 2u1aA5 LYS 74 H 0.13 0.20 0.32 -0.55 8.42 8.51 2u1aA5 LYS 74 HA -0.14 0.02 0.43 -0.75 4.32 3.88 2u1aA5 LYS 74 HB2 -0.05 -0.09 0.00 -0.04 1.87 1.69 2u1aA5 LYS 74 HB3 -0.01 0.13 0.13 -0.04 1.79 1.99 2u1aA5 LYS 74 HG2 0.08 0.07 0.15 -0.04 1.46 1.72 2u1aA5 LYS 74 HG3 0.10 -0.04 0.13 -0.04 1.46 1.61 2u1aA5 LYS 74 HD2 0.07 0.00 0.01 -0.04 1.69 1.73 2u1aA5 LYS 74 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 2u1aA5 LYS 74 HE2 0.02 0.01 0.04 -0.04 2.99 3.02 2u1aA5 LYS 74 HE3 0.05 0.02 0.04 -0.04 2.99 3.07 2u1aA5 ILE 75 H -0.41 0.37 0.69 -0.55 8.25 8.35 2u1aA5 ILE 75 HA -0.88 0.02 0.37 -0.75 4.18 2.93 2u1aA5 ILE 75 HB -0.22 -0.01 0.05 -0.04 1.89 1.67 2u1aA5 ILE 75 HG12 -1.00 -0.03 0.09 -0.04 1.49 0.51 2u1aA5 ILE 75 HG13 -0.34 0.02 0.11 -0.04 1.21 0.96 2u1aA5 ILE 75 HG23 -0.17 -0.03 0.03 -0.04 0.93 0.72 2u1aA5 ILE 75 HD13 -0.09 -0.03 0.08 -0.04 0.88 0.80 2u1aA5 THR 76 H -0.17 0.29 -0.14 -0.55 8.28 7.71 2u1aA5 THR 76 HA -0.07 0.23 0.82 -0.75 4.39 4.63 2u1aA5 THR 76 HB -0.06 -0.39 0.14 -0.04 4.32 3.96 2u1aA5 THR 76 HG23 -0.03 0.01 0.00 -0.04 1.22 1.16 2u1aA5 GLN 77 H -0.08 0.05 -0.05 -0.55 8.47 7.84 2u1aA5 GLN 77 HA -0.03 0.08 0.31 -0.75 4.36 3.96 2u1aA5 GLN 77 HB2 -0.01 0.15 0.37 -0.04 2.15 2.61 2u1aA5 GLN 77 HB3 -0.02 -0.03 0.09 -0.04 2.02 2.01 2u1aA5 GLN 77 HG2 -0.01 -0.01 -0.01 -0.04 2.40 2.34 2u1aA5 GLN 77 HG3 -0.01 -0.00 -0.23 -0.04 2.39 2.10 2u1aA5 GLN 77 HE21 0.00 -0.01 0.00 -0.04 6.97 6.92 2u1aA5 GLN 77 HE22 0.01 0.00 0.02 -0.04 7.69 7.69 2u1aA5 ASN 78 H -0.04 0.08 -0.09 -0.55 8.53 7.94 2u1aA5 ASN 78 HA -0.02 0.22 0.68 -0.75 4.76 4.89 2u1aA5 ASN 78 HB2 -0.02 0.05 0.07 -0.04 2.88 2.94 2u1aA5 ASN 78 HB3 -0.02 0.02 0.02 -0.04 2.79 2.77 2u1aA5 ASN 78 HD21 -0.03 -0.01 -0.02 -0.04 7.03 6.93 2u1aA5 ASN 78 HD22 -0.03 0.04 -0.04 -0.04 7.74 7.66 2u1aA5 ASN 79 H -0.05 -0.17 0.02 -0.55 8.53 7.78 2u1aA5 ASN 79 HA -0.05 0.24 0.75 -0.75 4.76 4.94 2u1aA5 ASN 79 HB2 -0.07 -0.11 0.14 -0.04 2.88 2.80 2u1aA5 ASN 79 HB3 -0.08 0.08 -0.01 -0.04 2.79 2.74 2u1aA5 ASN 79 HD21 -0.04 0.08 0.01 -0.04 7.03 7.04 2u1aA5 ASN 79 HD22 -0.03 0.01 -0.04 -0.04 7.74 7.64 2u1aA5 ALA 80 H -0.05 0.34 0.07 -0.55 8.40 8.21 2u1aA5 ALA 80 HA -0.15 0.02 0.71 -0.75 4.34 4.18 2u1aA5 ALA 80 HB3 -0.02 0.12 -0.19 -0.04 1.41 1.28 2u1aA5 MET 81 H -0.06 0.36 -0.00 -0.55 8.47 8.22 2u1aA5 MET 81 HA -0.01 0.26 0.38 -0.75 4.52 4.40 2u1aA5 MET 81 HB2 0.09 0.05 -0.05 -0.04 2.15 2.21 2u1aA5 MET 81 HB3 0.15 -0.08 0.09 -0.04 2.03 2.14 2u1aA5 MET 81 HG2 0.12 -0.01 -0.40 -0.04 2.63 2.29 2u1aA5 MET 81 HG3 0.07 0.05 -0.54 -0.04 2.56 2.09 2u1aA5 MET 81 HE3 0.25 -0.02 -0.06 -0.04 2.10 2.23 2u1aA5 LYS 82 H -0.02 0.35 0.06 -0.55 8.42 8.26 2u1aA5 LYS 82 HA -0.05 0.15 0.89 -0.75 4.32 4.56 2u1aA5 LYS 82 HB2 -0.08 0.11 0.26 -0.04 1.87 2.12 2u1aA5 LYS 82 HB3 -0.12 -0.09 0.08 -0.04 1.79 1.62 2u1aA5 LYS 82 HG2 -0.04 0.26 -0.39 -0.04 1.46 1.25 2u1aA5 LYS 82 HG3 -0.05 -0.07 -0.00 -0.04 1.46 1.29 2u1aA5 LYS 82 HD2 -0.07 0.02 0.07 -0.04 1.69 1.68 2u1aA5 LYS 82 HD3 -0.04 -0.00 0.02 -0.04 1.68 1.61 2u1aA5 LYS 82 HE2 -0.08 -0.04 0.02 -0.04 2.99 2.84 2u1aA5 LYS 82 HE3 -0.08 -0.01 0.01 -0.04 2.99 2.87 2u1aA5 ILE 83 H -0.07 0.37 -0.02 -0.55 8.25 7.98 2u1aA5 ILE 83 HA -0.11 0.04 0.27 -0.75 4.18 3.63 2u1aA5 ILE 83 HB 0.04 0.10 -0.01 -0.04 1.89 1.98 2u1aA5 ILE 83 HG12 0.12 0.02 -0.28 -0.04 1.49 1.31 2u1aA5 ILE 83 HG13 0.06 -0.11 -0.72 -0.04 1.21 0.41 2u1aA5 ILE 83 HG23 0.06 -0.02 -0.32 -0.04 0.93 0.60 2u1aA5 ILE 83 HD13 0.23 0.00 -0.18 -0.04 0.88 0.89 2u1aA5 SER 84 H -0.28 0.48 -0.24 -0.55 8.46 7.87 2u1aA5 SER 84 HA -0.78 0.10 0.89 -0.75 4.49 3.95 2u1aA5 SER 84 HB2 -0.30 0.14 0.29 -0.04 3.95 4.04 2u1aA5 SER 84 HB3 -0.47 0.07 0.09 -0.04 3.93 3.57 2u1aA5 PHE 85 H -0.95 0.17 0.09 -0.55 8.34 7.10 2u1aA5 PHE 85 HA 0.02 0.06 0.37 -0.75 4.62 4.32 2u1aA5 PHE 85 HB2 0.01 -0.11 -0.08 -0.04 3.15 2.93 2u1aA5 PHE 85 HB3 0.01 0.01 0.02 -0.04 3.06 3.05 2u1aA5 PHE 85 HD2 0.01 -0.02 -0.15 -0.04 7.28 7.08 2u1aA5 PHE 85 HE2 0.01 0.02 -0.00 -0.04 7.38 7.36 2u1aA5 PHE 85 HZ 0.00 0.01 0.01 -0.04 7.32 7.31 2u1aA5 ALA 86 H 0.13 0.33 0.39 -0.55 8.40 8.70 2u1aA5 ALA 86 HA 0.14 0.16 0.66 -0.75 4.34 4.55 2u1aA5 ALA 86 HB3 0.08 -0.03 0.11 -0.04 1.41 1.53 2u1aA5 LYS 87 H 0.15 -0.02 -0.20 -0.55 8.42 7.80 2u1aA5 LYS 87 HA 0.07 0.21 0.80 -0.75 4.32 4.65 2u1aA5 LYS 87 HB2 0.06 -0.04 -0.18 -0.04 1.87 1.68 2u1aA5 LYS 87 HB3 0.06 0.04 -0.18 -0.04 1.79 1.66 2u1aA5 LYS 87 HG2 -0.04 -0.37 0.05 -0.04 1.46 1.07 2u1aA5 LYS 87 HG3 0.06 0.27 0.10 -0.04 1.46 1.85 2u1aA5 LYS 87 HD2 0.03 0.20 -0.38 -0.04 1.69 1.50 2u1aA5 LYS 87 HD3 -0.08 -0.15 -0.14 -0.04 1.68 1.27 2u1aA5 LYS 87 HE2 0.12 0.33 0.06 -0.04 2.99 3.45 2u1aA5 LYS 87 HE3 0.05 0.00 0.00 -0.04 2.99 3.01 2u1aA5 LYS 88 H 0.13 0.24 -0.31 -0.55 8.42 7.93 2u1aA5 LYS 88 HA 0.06 0.06 0.04 -0.75 4.32 3.73 2u1aA5 LYS 88 HB2 0.04 0.03 -0.11 -0.04 1.87 1.80 2u1aA5 LYS 88 HB3 0.01 0.03 -0.00 -0.04 1.79 1.79 2u1aA5 LYS 88 HG2 0.12 0.02 -0.02 -0.04 1.46 1.55 2u1aA5 LYS 88 HG3 0.06 0.03 -0.02 -0.04 1.46 1.49 2u1aA5 LYS 88 HD2 0.06 -0.01 0.01 -0.04 1.69 1.70 2u1aA5 LYS 88 HD3 0.24 0.01 -0.02 -0.04 1.68 1.87 2u1aA5 LYS 88 HE2 0.05 0.02 -0.01 -0.04 2.99 3.01 2u1aA5 LYS 88 HE3 0.08 -0.01 -0.00 -0.04 2.99 3.01