============================================================================= 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 -9.390 0.365 -5.139 -99.200 -91.000 PHE 17 1.000 -2.944 1.844 6.896 -99.200 -91.000 PHE 34 1.000 3.758 0.511 -2.951 -99.200 -91.000 PHE 37 1.000 3.688 -2.957 -10.254 -99.200 -91.000 PHE 40 1.000 2.399 6.584 -8.154 -99.200 -91.000 HIS 50 0.900 11.039 8.852 7.639 -99.200 -91.000 PHE 54 1.000 -4.305 4.201 3.531 -99.200 -91.000 PHE 57 1.000 0.294 -0.041 -7.166 -99.200 -91.000 PHE 73 1.000 11.617 -3.710 0.549 -99.200 -91.000 PHE 85 1.000 -5.233 -7.705 0.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2u1aA13 MET 1 HA -0.00 -0.02 0.14 -0.75 4.52 3.88 2u1aA13 MET 1 HB2 -0.00 -0.00 -0.02 -0.04 2.15 2.09 2u1aA13 MET 1 HB3 -0.00 -0.01 0.03 -0.04 2.03 2.01 2u1aA13 MET 1 HG2 -0.00 -0.00 0.00 -0.04 2.63 2.59 2u1aA13 MET 1 HG3 -0.00 -0.14 0.05 -0.04 2.56 2.42 2u1aA13 MET 1 HE3 -0.00 -0.00 -0.02 -0.04 2.10 2.03 2u1aA13 ALA 2 H -0.00 0.19 0.06 -0.55 8.40 8.10 2u1aA13 ALA 2 HA -0.00 0.08 0.43 -0.75 4.34 4.09 2u1aA13 ALA 2 HB3 -0.00 -0.01 0.09 -0.04 1.41 1.44 2u1aA13 PRO 3 HA 0.00 0.14 0.51 -0.51 4.44 4.58 2u1aA13 PRO 3 HB2 0.00 -0.00 0.24 -0.04 2.28 2.48 2u1aA13 PRO 3 HB3 0.00 0.06 0.12 -0.04 2.02 2.16 2u1aA13 PRO 3 HG2 0.00 -0.01 0.08 -0.04 2.03 2.06 2u1aA13 PRO 3 HG3 0.00 0.03 0.11 -0.04 2.03 2.13 2u1aA13 PRO 3 HD2 0.00 0.02 0.13 -0.04 3.68 3.79 2u1aA13 PRO 3 HD3 0.00 0.30 0.31 -0.04 3.65 4.22 2u1aA13 ALA 4 H 0.00 0.53 -0.54 -0.55 8.40 7.84 2u1aA13 ALA 4 HA 0.00 0.11 0.59 -0.75 4.34 4.29 2u1aA13 ALA 4 HB3 -0.00 -0.01 0.04 -0.04 1.41 1.40 2u1aA13 GLN 5 H 0.01 0.32 -0.73 -0.55 8.47 7.52 2u1aA13 GLN 5 HA 0.01 0.31 0.61 -0.75 4.36 4.53 2u1aA13 GLN 5 HB2 0.01 -0.01 -0.10 -0.04 2.15 2.01 2u1aA13 GLN 5 HB3 0.01 0.00 0.04 -0.04 2.02 2.03 2u1aA13 GLN 5 HG2 -0.00 0.17 -0.39 -0.04 2.40 2.14 2u1aA13 GLN 5 HG3 0.00 -0.12 -0.38 -0.04 2.39 1.86 2u1aA13 GLN 5 HE21 0.00 -0.02 -0.07 -0.04 6.97 6.84 2u1aA13 GLN 5 HE22 0.00 -0.02 -0.05 -0.04 7.69 7.58 2u1aA13 PRO 6 HA 0.01 0.09 0.37 -0.51 4.44 4.41 2u1aA13 PRO 6 HB2 0.04 0.07 -0.03 -0.04 2.28 2.32 2u1aA13 PRO 6 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 2u1aA13 PRO 6 HG2 0.03 0.07 0.09 -0.04 2.03 2.18 2u1aA13 PRO 6 HG3 0.03 0.03 0.07 -0.04 2.03 2.12 2u1aA13 PRO 6 HD2 0.02 0.04 0.15 -0.04 3.68 3.85 2u1aA13 PRO 6 HD3 0.02 0.16 0.33 -0.04 3.65 4.12 2u1aA13 LEU 7 H 0.03 0.22 -0.15 -0.55 8.37 7.93 2u1aA13 LEU 7 HA 0.02 0.08 0.24 -0.75 4.35 3.94 2u1aA13 LEU 7 HB2 0.05 -0.06 -0.05 -0.04 1.64 1.54 2u1aA13 LEU 7 HB3 0.03 0.23 0.06 -0.04 1.64 1.92 2u1aA13 LEU 7 HG 0.05 -0.04 0.05 -0.04 1.64 1.67 2u1aA13 LEU 7 HD13 0.09 -0.02 0.01 -0.04 0.93 0.97 2u1aA13 LEU 7 HD23 0.06 0.05 -0.18 -0.04 0.89 0.78 2u1aA13 SER 8 H 0.02 0.23 -0.07 -0.55 8.46 8.10 2u1aA13 SER 8 HA 0.02 0.14 0.73 -0.75 4.49 4.63 2u1aA13 SER 8 HB2 0.01 0.03 0.02 -0.04 3.95 3.97 2u1aA13 SER 8 HB3 0.01 0.01 0.19 -0.04 3.93 4.11 2u1aA13 GLU 9 H 0.05 0.17 -0.09 -0.55 8.60 8.18 2u1aA13 GLU 9 HA 0.04 0.24 0.85 -0.75 4.29 4.66 2u1aA13 GLU 9 HB2 0.17 -0.03 -0.09 -0.04 2.09 2.10 2u1aA13 GLU 9 HB3 0.13 0.03 -0.04 -0.04 1.99 2.07 2u1aA13 GLU 9 HG2 0.05 0.07 -0.48 -0.04 2.34 1.94 2u1aA13 GLU 9 HG3 0.07 -0.02 -0.22 -0.04 2.34 2.13 2u1aA13 ASN 10 H 0.05 -0.02 0.11 -0.55 8.53 8.12 2u1aA13 ASN 10 HA -0.06 -0.07 0.37 -0.75 4.76 4.25 2u1aA13 ASN 10 HB2 -0.03 0.01 0.16 -0.04 2.88 2.98 2u1aA13 ASN 10 HB3 0.00 0.17 0.20 -0.04 2.79 3.12 2u1aA13 ASN 10 HD21 0.05 0.30 0.05 -0.04 7.03 7.39 2u1aA13 ASN 10 HD22 0.04 0.02 0.11 -0.04 7.74 7.88 2u1aA13 PRO 11 HA -0.09 0.11 0.59 -0.51 4.44 4.54 2u1aA13 PRO 11 HB2 -0.14 -0.04 0.13 -0.04 2.28 2.18 2u1aA13 PRO 11 HB3 -0.16 0.08 0.11 -0.04 2.02 2.01 2u1aA13 PRO 11 HG2 -0.41 0.21 -0.19 -0.04 2.03 1.60 2u1aA13 PRO 11 HG3 -0.92 -0.05 -0.04 -0.04 2.03 0.97 2u1aA13 PRO 11 HD2 -0.45 -0.13 -0.03 -0.04 3.68 3.02 2u1aA13 PRO 11 HD3 -0.55 0.07 -0.17 -0.04 3.65 2.96 2u1aA13 PRO 12 HA -0.11 -0.11 -0.22 -0.51 4.44 3.49 2u1aA13 PRO 12 HB2 -0.10 0.15 -0.10 -0.04 2.28 2.19 2u1aA13 PRO 12 HB3 -0.08 0.03 -0.04 -0.04 2.02 1.89 2u1aA13 PRO 12 HG2 -0.11 -0.08 -0.09 -0.04 2.03 1.71 2u1aA13 PRO 12 HG3 -0.09 0.00 0.02 -0.04 2.03 1.93 2u1aA13 PRO 12 HD2 -0.09 -0.01 0.30 -0.04 3.68 3.84 2u1aA13 PRO 12 HD3 -0.07 0.12 0.33 -0.04 3.65 3.98 2u1aA13 ASN 13 H -0.08 0.15 0.07 -0.55 8.53 8.12 2u1aA13 ASN 13 HA 0.11 -0.02 0.37 -0.75 4.76 4.46 2u1aA13 ASN 13 HB2 -0.10 0.19 -0.12 -0.04 2.88 2.81 2u1aA13 ASN 13 HB3 0.08 -0.25 0.15 -0.04 2.79 2.73 2u1aA13 ASN 13 HD21 -0.52 0.08 -0.17 -0.04 7.03 6.39 2u1aA13 ASN 13 HD22 -0.40 -0.11 -0.27 -0.04 7.74 6.92 2u1aA13 HIS 14 H 0.21 -0.03 0.15 -0.55 8.41 8.19 2u1aA13 HIS 14 HA 0.03 -0.04 0.21 -0.75 4.63 4.07 2u1aA13 HIS 14 HB2 0.06 0.18 -0.07 -0.04 3.26 3.40 2u1aA13 HIS 14 HB3 0.04 -0.04 0.22 -0.04 3.20 3.37 2u1aA13 HIS 14 HD2 0.02 0.11 -0.10 -0.04 6.97 6.96 2u1aA13 HIS 14 HE1 0.04 -0.05 -0.20 -0.04 7.75 7.49 2u1aA13 ILE 15 H 0.32 -0.06 0.11 -0.55 8.25 8.07 2u1aA13 ILE 15 HA 0.02 0.36 0.91 -0.75 4.18 4.72 2u1aA13 ILE 15 HB 0.07 -0.03 0.07 -0.04 1.89 1.95 2u1aA13 ILE 15 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 2u1aA13 ILE 15 HG13 -0.40 0.01 -0.27 -0.04 1.21 0.51 2u1aA13 ILE 15 HG23 0.24 0.02 -0.25 -0.04 0.93 0.89 2u1aA13 ILE 15 HD13 -0.07 0.02 -0.12 -0.04 0.88 0.68 2u1aA13 LEU 16 H -0.04 0.83 0.19 -0.55 8.37 8.79 2u1aA13 LEU 16 HA -0.09 0.24 0.67 -0.75 4.35 4.41 2u1aA13 LEU 16 HB2 -0.16 0.04 -0.03 -0.04 1.64 1.45 2u1aA13 LEU 16 HB3 -0.15 -0.02 -0.34 -0.04 1.64 1.08 2u1aA13 LEU 16 HG 0.03 -0.27 -0.50 -0.04 1.64 0.86 2u1aA13 LEU 16 HD13 -0.26 0.10 -0.04 -0.04 0.93 0.70 2u1aA13 LEU 16 HD23 0.05 -0.00 -0.15 -0.04 0.89 0.75 2u1aA13 PHE 17 H -0.25 0.74 0.14 -0.55 8.34 8.41 2u1aA13 PHE 17 HA -0.66 0.34 1.14 -0.75 4.62 4.69 2u1aA13 PHE 17 HB2 -3.92 -0.09 0.01 -0.04 3.15 -0.88 2u1aA13 PHE 17 HB3 -0.95 0.08 0.10 -0.04 3.06 2.25 2u1aA13 PHE 17 HD2 -0.24 0.05 -0.10 -0.04 7.28 6.95 2u1aA13 PHE 17 HE2 0.03 -0.03 -0.10 -0.04 7.38 7.24 2u1aA13 PHE 17 HZ 0.04 -0.01 -0.09 -0.04 7.32 7.22 2u1aA13 LEU 18 H -0.46 0.74 0.44 -0.55 8.37 8.54 2u1aA13 LEU 18 HA -1.37 0.01 0.23 -0.75 4.35 2.47 2u1aA13 LEU 18 HB2 -0.56 0.18 0.58 -0.04 1.64 1.80 2u1aA13 LEU 18 HB3 -0.34 0.07 -0.30 -0.04 1.64 1.02 2u1aA13 LEU 18 HG -0.37 -0.04 0.19 -0.04 1.64 1.38 2u1aA13 LEU 18 HD13 -0.49 0.04 0.06 -0.04 0.93 0.50 2u1aA13 LEU 18 HD23 -0.22 -0.04 -0.14 -0.04 0.89 0.45 2u1aA13 THR 19 H -0.26 0.49 0.44 -0.55 8.28 8.40 2u1aA13 THR 19 HA -0.03 -0.01 0.76 -0.75 4.39 4.36 2u1aA13 THR 19 HB 0.04 -0.00 0.26 -0.04 4.32 4.58 2u1aA13 THR 19 HG23 -0.13 -0.01 -0.01 -0.04 1.22 1.03 2u1aA13 ASN 20 H -0.02 0.14 0.24 -0.55 8.53 8.35 2u1aA13 ASN 20 HA -0.03 0.04 0.29 -0.75 4.76 4.31 2u1aA13 ASN 20 HB2 -0.05 0.17 0.33 -0.04 2.88 3.28 2u1aA13 ASN 20 HB3 -0.03 -0.22 0.34 -0.04 2.79 2.83 2u1aA13 ASN 20 HD21 -0.03 0.12 0.06 -0.04 7.03 7.14 2u1aA13 ASN 20 HD22 -0.02 -0.16 0.06 -0.04 7.74 7.58 2u1aA13 LEU 21 H -0.01 0.13 0.09 -0.55 8.37 8.04 2u1aA13 LEU 21 HA -0.09 0.14 0.82 -0.75 4.35 4.48 2u1aA13 LEU 21 HB2 -0.03 0.15 0.18 -0.04 1.64 1.90 2u1aA13 LEU 21 HB3 -0.10 0.02 -0.00 -0.04 1.64 1.52 2u1aA13 LEU 21 HG 0.01 -0.07 -0.08 -0.04 1.64 1.45 2u1aA13 LEU 21 HD13 0.07 0.03 -0.28 -0.04 0.93 0.70 2u1aA13 LEU 21 HD23 -0.01 0.04 -0.50 -0.04 0.89 0.38 2u1aA13 PRO 22 HA -0.00 0.08 0.26 -0.51 4.44 4.26 2u1aA13 PRO 22 HB2 -0.05 -0.09 0.05 -0.04 2.28 2.16 2u1aA13 PRO 22 HB3 -0.02 0.08 0.14 -0.04 2.02 2.18 2u1aA13 PRO 22 HG2 -0.04 0.05 -0.01 -0.04 2.03 1.99 2u1aA13 PRO 22 HG3 -0.02 0.08 0.03 -0.04 2.03 2.08 2u1aA13 PRO 22 HD2 -0.05 0.28 -0.25 -0.04 3.68 3.63 2u1aA13 PRO 22 HD3 -0.02 0.07 -0.13 -0.04 3.65 3.54 2u1aA13 GLU 23 H -0.03 -0.09 0.18 -0.55 8.60 8.12 2u1aA13 GLU 23 HA 0.02 0.37 0.81 -0.75 4.29 4.74 2u1aA13 GLU 23 HB2 -0.01 -0.02 0.11 -0.04 2.09 2.13 2u1aA13 GLU 23 HB3 0.03 0.04 -0.13 -0.04 1.99 1.90 2u1aA13 GLU 23 HG2 -0.02 -0.11 0.01 -0.04 2.34 2.17 2u1aA13 GLU 23 HG3 -0.06 0.04 -0.32 -0.04 2.34 1.96 2u1aA13 GLU 24 H -0.07 -0.10 0.14 -0.55 8.60 8.03 2u1aA13 GLU 24 HA -0.10 0.16 0.62 -0.75 4.29 4.21 2u1aA13 GLU 24 HB2 -0.07 -0.04 0.09 -0.04 2.09 2.03 2u1aA13 GLU 24 HB3 -0.06 0.03 0.05 -0.04 1.99 1.97 2u1aA13 GLU 24 HG2 -0.05 -0.10 -0.03 -0.04 2.34 2.12 2u1aA13 GLU 24 HG3 -0.04 0.03 0.03 -0.04 2.34 2.31 2u1aA13 THR 25 H -0.09 -0.09 -0.26 -0.55 8.28 7.29 2u1aA13 THR 25 HA -0.12 -0.01 0.33 -0.75 4.39 3.85 2u1aA13 THR 25 HB -0.06 -0.06 -0.04 -0.04 4.32 4.13 2u1aA13 THR 25 HG23 -0.17 -0.04 -0.10 -0.04 1.22 0.87 2u1aA13 ASN 26 H -0.03 0.11 0.18 -0.55 8.53 8.24 2u1aA13 ASN 26 HA 0.03 0.26 0.89 -0.75 4.76 5.19 2u1aA13 ASN 26 HB2 -0.02 0.20 0.03 -0.04 2.88 3.05 2u1aA13 ASN 26 HB3 -0.01 0.05 0.10 -0.04 2.79 2.89 2u1aA13 ASN 26 HD21 0.00 0.14 -0.01 -0.04 7.03 7.13 2u1aA13 ASN 26 HD22 0.01 0.02 -0.07 -0.04 7.74 7.66 2u1aA13 GLU 27 H 0.12 0.26 0.16 -0.55 8.60 8.59 2u1aA13 GLU 27 HA 0.11 0.10 0.39 -0.75 4.29 4.14 2u1aA13 GLU 27 HB2 0.08 -0.02 0.08 -0.04 2.09 2.19 2u1aA13 GLU 27 HB3 0.10 0.15 0.17 -0.04 1.99 2.36 2u1aA13 GLU 27 HG2 0.07 0.21 0.19 -0.04 2.34 2.77 2u1aA13 GLU 27 HG3 0.17 -0.07 0.07 -0.04 2.34 2.46 2u1aA13 LEU 28 H 0.06 0.13 -0.02 -0.55 8.37 7.99 2u1aA13 LEU 28 HA 0.05 0.15 0.43 -0.75 4.35 4.22 2u1aA13 LEU 28 HB2 0.03 0.07 0.09 -0.04 1.64 1.79 2u1aA13 LEU 28 HB3 0.03 -0.04 0.08 -0.04 1.64 1.68 2u1aA13 LEU 28 HG 0.01 0.00 -0.30 -0.04 1.64 1.31 2u1aA13 LEU 28 HD13 0.00 0.01 0.04 -0.04 0.93 0.94 2u1aA13 LEU 28 HD23 0.01 0.02 -0.03 -0.04 0.89 0.85 2u1aA13 MET 29 H 0.04 -0.02 -0.61 -0.55 8.47 7.34 2u1aA13 MET 29 HA 0.01 0.14 0.42 -0.75 4.52 4.34 2u1aA13 MET 29 HB2 0.01 -0.06 0.12 -0.04 2.15 2.18 2u1aA13 MET 29 HB3 0.01 0.09 0.22 -0.04 2.03 2.31 2u1aA13 MET 29 HG2 0.03 0.02 0.03 -0.04 2.63 2.66 2u1aA13 MET 29 HG3 0.01 0.03 0.03 -0.04 2.56 2.59 2u1aA13 MET 29 HE3 0.12 0.02 -0.03 -0.04 2.10 2.17 2u1aA13 LEU 30 H 0.05 0.63 0.04 -0.55 8.37 8.55 2u1aA13 LEU 30 HA -0.06 0.07 0.41 -0.75 4.35 4.02 2u1aA13 LEU 30 HB2 0.11 0.09 0.10 -0.04 1.64 1.91 2u1aA13 LEU 30 HB3 0.20 -0.00 -0.05 -0.04 1.64 1.75 2u1aA13 LEU 30 HG -0.01 -0.05 -0.02 -0.04 1.64 1.52 2u1aA13 LEU 30 HD13 0.00 0.01 -0.09 -0.04 0.93 0.81 2u1aA13 LEU 30 HD23 -0.04 0.01 -0.07 -0.04 0.89 0.75 2u1aA13 SER 31 H 0.09 0.22 -0.62 -0.55 8.46 7.61 2u1aA13 SER 31 HA 0.24 0.03 0.37 -0.75 4.49 4.38 2u1aA13 SER 31 HB2 0.12 0.07 0.08 -0.04 3.95 4.18 2u1aA13 SER 31 HB3 0.04 -0.07 0.21 -0.04 3.93 4.07 2u1aA13 MET 32 H 0.00 0.48 -0.26 -0.55 8.47 8.14 2u1aA13 MET 32 HA -0.11 0.04 0.39 -0.75 4.52 4.09 2u1aA13 MET 32 HB2 -0.01 0.14 0.27 -0.04 2.15 2.51 2u1aA13 MET 32 HB3 -0.03 -0.02 -0.03 -0.04 2.03 1.90 2u1aA13 MET 32 HG2 -0.06 -0.02 0.05 -0.04 2.63 2.56 2u1aA13 MET 32 HG3 -0.04 0.02 0.07 -0.04 2.56 2.57 2u1aA13 MET 32 HE3 -0.03 -0.00 -0.01 -0.04 2.10 2.02 2u1aA13 LEU 33 H -0.01 0.44 -0.28 -0.55 8.37 7.98 2u1aA13 LEU 33 HA 0.00 0.05 0.39 -0.75 4.35 4.04 2u1aA13 LEU 33 HB2 -0.11 -0.01 0.16 -0.04 1.64 1.65 2u1aA13 LEU 33 HB3 -0.19 0.01 -0.10 -0.04 1.64 1.32 2u1aA13 LEU 33 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2u1aA13 LEU 33 HD13 0.12 -0.02 -0.16 -0.04 0.93 0.83 2u1aA13 LEU 33 HD23 -0.03 0.00 -0.02 -0.04 0.89 0.80 2u1aA13 PHE 34 H 0.10 0.37 -0.40 -0.55 8.34 7.86 2u1aA13 PHE 34 HA 0.52 0.09 0.62 -0.75 4.62 5.09 2u1aA13 PHE 34 HB2 0.26 0.16 0.14 -0.04 3.15 3.67 2u1aA13 PHE 34 HB3 0.48 -0.08 -0.03 -0.04 3.06 3.39 2u1aA13 PHE 34 HD2 0.42 0.00 -0.07 -0.04 7.28 7.59 2u1aA13 PHE 34 HE2 0.06 -0.04 -0.19 -0.04 7.38 7.17 2u1aA13 PHE 34 HZ 0.07 -0.01 -0.15 -0.04 7.32 7.19 2u1aA13 ASN 35 H -0.01 0.18 -0.56 -0.55 8.53 7.60 2u1aA13 ASN 35 HA -0.69 0.01 0.43 -0.75 4.76 3.76 2u1aA13 ASN 35 HB2 -0.27 -0.04 0.31 -0.04 2.88 2.84 2u1aA13 ASN 35 HB3 -0.25 -0.03 -0.08 -0.04 2.79 2.39 2u1aA13 ASN 35 HD21 -0.43 0.07 -0.36 -0.04 7.03 6.27 2u1aA13 ASN 35 HD22 -0.70 -0.08 -0.09 -0.04 7.74 6.82 2u1aA13 GLN 36 H 0.02 0.42 -0.32 -0.55 8.47 8.05 2u1aA13 GLN 36 HA -0.10 -0.04 0.29 -0.75 4.36 3.76 2u1aA13 GLN 36 HB2 0.16 0.25 -0.04 -0.04 2.15 2.47 2u1aA13 GLN 36 HB3 -0.50 -0.06 -0.16 -0.04 2.02 1.25 2u1aA13 GLN 36 HG2 -0.11 -0.07 0.06 -0.04 2.40 2.24 2u1aA13 GLN 36 HG3 -0.02 0.08 0.13 -0.04 2.39 2.53 2u1aA13 GLN 36 HE21 0.16 0.33 0.10 -0.04 6.97 7.52 2u1aA13 GLN 36 HE22 0.07 -0.05 -0.02 -0.04 7.69 7.64 2u1aA13 PHE 37 H 0.38 0.16 -0.85 -0.55 8.34 7.48 2u1aA13 PHE 37 HA 0.13 0.08 0.52 -0.75 4.62 4.60 2u1aA13 PHE 37 HB2 0.24 0.10 0.05 -0.04 3.15 3.50 2u1aA13 PHE 37 HB3 0.29 -0.10 -0.12 -0.04 3.06 3.09 2u1aA13 PHE 37 HD2 0.34 0.06 -0.03 -0.04 7.28 7.62 2u1aA13 PHE 37 HE2 0.14 0.04 -0.06 -0.04 7.38 7.46 2u1aA13 PHE 37 HZ 0.08 0.08 -0.34 -0.04 7.32 7.10 2u1aA13 PRO 38 HA 0.08 0.10 0.46 -0.51 4.44 4.57 2u1aA13 PRO 38 HB2 0.07 0.00 0.18 -0.04 2.28 2.49 2u1aA13 PRO 38 HB3 0.05 0.05 0.15 -0.04 2.02 2.23 2u1aA13 PRO 38 HG2 0.16 -0.03 0.16 -0.04 2.03 2.27 2u1aA13 PRO 38 HG3 0.08 0.03 0.12 -0.04 2.03 2.22 2u1aA13 PRO 38 HD2 0.25 0.01 0.20 -0.04 3.68 4.10 2u1aA13 PRO 38 HD3 0.01 0.25 0.27 -0.04 3.65 4.13 2u1aA13 GLY 39 H 0.12 0.47 0.40 -0.55 8.43 8.88 2u1aA13 GLY 39 HA2 0.04 0.03 0.33 -0.51 4.01 3.90 2u1aA13 GLY 39 HA3 0.08 0.00 0.48 -0.51 4.01 4.06 2u1aA13 PHE 40 H 0.09 0.47 0.10 -0.55 8.34 8.45 2u1aA13 PHE 40 HA -0.85 -0.07 0.40 -0.75 4.62 3.35 2u1aA13 PHE 40 HB2 -0.16 0.29 0.26 -0.04 3.15 3.50 2u1aA13 PHE 40 HB3 -0.08 0.01 0.26 -0.04 3.06 3.21 2u1aA13 PHE 40 HD2 -0.08 0.00 -0.19 -0.04 7.28 6.97 2u1aA13 PHE 40 HE2 0.03 -0.06 -0.20 -0.04 7.38 7.12 2u1aA13 PHE 40 HZ 0.02 -0.07 -0.15 -0.04 7.32 7.08 2u1aA13 LYS 41 H -0.68 0.21 0.42 -0.55 8.42 7.81 2u1aA13 LYS 41 HA -0.55 0.18 1.03 -0.75 4.32 4.23 2u1aA13 LYS 41 HB2 -0.25 -0.27 0.06 -0.04 1.87 1.38 2u1aA13 LYS 41 HB3 -0.25 -0.09 0.02 -0.04 1.79 1.42 2u1aA13 LYS 41 HG2 -0.20 0.07 0.12 -0.04 1.46 1.41 2u1aA13 LYS 41 HG3 -0.12 -0.05 0.02 -0.04 1.46 1.27 2u1aA13 LYS 41 HD2 -0.11 -0.03 -0.08 -0.04 1.69 1.43 2u1aA13 LYS 41 HD3 -0.17 -0.01 -0.14 -0.04 1.68 1.32 2u1aA13 LYS 41 HE2 -0.11 0.01 0.01 -0.04 2.99 2.86 2u1aA13 LYS 41 HE3 -0.07 0.00 0.00 -0.04 2.99 2.88 2u1aA13 GLU 42 H -0.36 0.52 0.46 -0.55 8.60 8.67 2u1aA13 GLU 42 HA -0.22 0.19 0.88 -0.75 4.29 4.39 2u1aA13 GLU 42 HB2 -0.15 0.06 -0.17 -0.04 2.09 1.80 2u1aA13 GLU 42 HB3 -0.08 -0.12 0.01 -0.04 1.99 1.76 2u1aA13 GLU 42 HG2 -0.02 0.00 -0.16 -0.04 2.34 2.13 2u1aA13 GLU 42 HG3 -0.05 0.05 0.10 -0.04 2.34 2.39 2u1aA13 VAL 43 H 0.05 0.25 0.13 -0.55 8.24 8.13 2u1aA13 VAL 43 HA 0.15 0.23 0.84 -0.75 4.13 4.60 2u1aA13 VAL 43 HB 0.28 -0.03 -0.08 -0.04 2.12 2.25 2u1aA13 VAL 43 HG13 0.51 0.04 -0.20 -0.04 0.97 1.28 2u1aA13 VAL 43 HG23 0.31 -0.01 0.02 -0.04 0.95 1.23 2u1aA13 ARG 44 H 0.18 0.40 0.17 -0.55 8.46 8.66 2u1aA13 ARG 44 HA 0.08 0.13 0.89 -0.75 4.34 4.69 2u1aA13 ARG 44 HB2 0.14 0.07 0.11 -0.04 1.90 2.17 2u1aA13 ARG 44 HB3 0.18 -0.02 0.18 -0.04 1.80 2.09 2u1aA13 ARG 44 HG2 0.01 0.04 0.08 -0.04 1.67 1.75 2u1aA13 ARG 44 HG3 -0.08 0.02 -0.03 -0.04 1.67 1.54 2u1aA13 ARG 44 HD2 -0.10 0.03 -0.02 -0.04 3.22 3.09 2u1aA13 ARG 44 HD3 -0.08 -0.01 -0.03 -0.04 3.22 3.07 2u1aA13 LEU 45 H 0.10 0.26 -0.05 -0.55 8.37 8.13 2u1aA13 LEU 45 HA 0.11 0.35 0.73 -0.75 4.35 4.79 2u1aA13 LEU 45 HB2 0.14 -0.00 -0.01 -0.04 1.64 1.72 2u1aA13 LEU 45 HB3 0.11 -0.09 0.06 -0.04 1.64 1.68 2u1aA13 LEU 45 HG 0.18 0.09 -0.16 -0.04 1.64 1.71 2u1aA13 LEU 45 HD13 0.18 -0.01 -0.15 -0.04 0.93 0.91 2u1aA13 LEU 45 HD23 0.11 -0.01 -0.37 -0.04 0.89 0.58 2u1aA13 VAL 46 H 0.02 0.20 0.11 -0.55 8.24 8.02 2u1aA13 VAL 46 HA -0.02 0.19 0.86 -0.75 4.13 4.41 2u1aA13 VAL 46 HB -0.01 -0.04 0.14 -0.04 2.12 2.16 2u1aA13 VAL 46 HG13 -0.05 0.01 -0.09 -0.04 0.97 0.80 2u1aA13 VAL 46 HG23 -0.01 0.01 0.04 -0.04 0.95 0.94 2u1aA13 PRO 47 HA -1.31 0.04 0.36 -0.51 4.44 3.01 2u1aA13 PRO 47 HB2 -0.09 0.09 0.03 -0.04 2.28 2.27 2u1aA13 PRO 47 HB3 0.03 0.06 0.15 -0.04 2.02 2.22 2u1aA13 PRO 47 HG2 -0.01 0.08 0.12 -0.04 2.03 2.17 2u1aA13 PRO 47 HG3 0.04 0.02 0.15 -0.04 2.03 2.21 2u1aA13 PRO 47 HD2 -0.04 0.14 0.28 -0.04 3.68 4.01 2u1aA13 PRO 47 HD3 -0.02 0.28 0.37 -0.04 3.65 4.24 2u1aA13 GLY 48 H -0.43 0.20 0.10 -0.55 8.43 7.76 2u1aA13 GLY 48 HA2 -0.02 0.02 0.37 -0.51 4.01 3.87 2u1aA13 GLY 48 HA3 -0.07 0.19 0.74 -0.51 4.01 4.37 2u1aA13 ARG 49 H -0.35 -0.08 -0.53 -0.55 8.46 6.95 2u1aA13 ARG 49 HA 0.03 0.15 0.62 -0.75 4.34 4.39 2u1aA13 ARG 49 HB2 -0.02 -0.09 0.18 -0.04 1.90 1.92 2u1aA13 ARG 49 HB3 0.02 -0.04 0.03 -0.04 1.80 1.78 2u1aA13 ARG 49 HG2 0.01 0.00 -0.06 -0.04 1.67 1.58 2u1aA13 ARG 49 HG3 -0.03 0.02 -0.71 -0.04 1.67 0.90 2u1aA13 ARG 49 HD2 -0.03 0.16 0.09 -0.04 3.22 3.40 2u1aA13 ARG 49 HD3 0.01 -0.06 -0.01 -0.04 3.22 3.13 2u1aA13 HIS 50 H -0.15 0.49 0.02 -0.55 8.41 8.22 2u1aA13 HIS 50 HA 0.04 -0.06 0.04 -0.75 4.63 3.89 2u1aA13 HIS 50 HB2 0.00 0.28 0.20 -0.04 3.26 3.70 2u1aA13 HIS 50 HB3 0.01 -0.01 -0.00 -0.04 3.20 3.15 2u1aA13 HIS 50 HD2 0.02 -0.10 0.04 -0.04 6.97 6.88 2u1aA13 HIS 50 HE1 0.01 0.04 0.01 -0.04 7.75 7.76 2u1aA13 ASP 51 H 0.06 -0.11 -0.54 -0.55 8.40 7.27 2u1aA13 ASP 51 HA 0.05 0.38 0.80 -0.75 4.63 5.11 2u1aA13 ASP 51 HB2 0.06 0.32 -0.15 -0.04 2.71 2.90 2u1aA13 ASP 51 HB3 0.05 -0.07 -0.05 -0.04 2.70 2.59 2u1aA13 ILE 52 H 0.09 0.11 -0.05 -0.55 8.25 7.85 2u1aA13 ILE 52 HA 0.13 0.13 0.93 -0.75 4.18 4.62 2u1aA13 ILE 52 HB 0.37 0.06 -0.01 -0.04 1.89 2.28 2u1aA13 ILE 52 HG12 0.09 0.04 -0.00 -0.04 1.49 1.58 2u1aA13 ILE 52 HG13 0.10 -0.15 0.20 -0.04 1.21 1.32 2u1aA13 ILE 52 HG23 0.14 0.05 -0.12 -0.04 0.93 0.96 2u1aA13 ILE 52 HD13 0.13 0.02 -0.05 -0.04 0.88 0.94 2u1aA13 ALA 53 H 0.12 0.68 0.39 -0.55 8.40 9.04 2u1aA13 ALA 53 HA 0.21 0.23 0.91 -0.75 4.34 4.93 2u1aA13 ALA 53 HB3 0.18 -0.03 -0.04 -0.04 1.41 1.48 2u1aA13 PHE 54 H 0.28 0.50 0.28 -0.55 8.34 8.85 2u1aA13 PHE 54 HA 0.18 0.16 0.91 -0.75 4.62 5.12 2u1aA13 PHE 54 HB2 0.02 0.06 0.11 -0.04 3.15 3.30 2u1aA13 PHE 54 HB3 -0.01 -0.04 0.03 -0.04 3.06 3.01 2u1aA13 PHE 54 HD2 -0.21 -0.02 -0.19 -0.04 7.28 6.83 2u1aA13 PHE 54 HE2 -0.74 0.01 -0.10 -0.04 7.38 6.51 2u1aA13 PHE 54 HZ -0.14 0.04 -0.06 -0.04 7.32 7.12 2u1aA13 VAL 55 H -0.05 0.71 0.09 -0.55 8.24 8.44 2u1aA13 VAL 55 HA -0.08 0.34 0.87 -0.75 4.13 4.50 2u1aA13 VAL 55 HB -0.33 -0.05 0.23 -0.04 2.12 1.94 2u1aA13 VAL 55 HG13 -1.15 0.02 -0.07 -0.04 0.97 -0.27 2u1aA13 VAL 55 HG23 -0.38 0.03 -0.22 -0.04 0.95 0.34 2u1aA13 GLU 56 H -0.02 0.58 0.20 -0.55 8.60 8.83 2u1aA13 GLU 56 HA -0.02 0.13 0.76 -0.75 4.29 4.40 2u1aA13 GLU 56 HB2 -0.03 0.00 -0.03 -0.04 2.09 2.00 2u1aA13 GLU 56 HB3 -0.14 -0.13 0.24 -0.04 1.99 1.93 2u1aA13 GLU 56 HG2 -0.15 0.04 -0.22 -0.04 2.34 1.97 2u1aA13 GLU 56 HG3 -0.15 -0.00 -0.10 -0.04 2.34 2.05 2u1aA13 PHE 57 H 0.15 0.85 0.28 -0.55 8.34 9.06 2u1aA13 PHE 57 HA -0.05 -0.01 0.72 -0.75 4.62 4.52 2u1aA13 PHE 57 HB2 -0.05 0.11 0.14 -0.04 3.15 3.31 2u1aA13 PHE 57 HB3 -0.01 -0.06 -0.07 -0.04 3.06 2.88 2u1aA13 PHE 57 HD2 -0.12 -0.14 -0.57 -0.04 7.28 6.41 2u1aA13 PHE 57 HE2 -0.35 -0.02 -0.04 -0.04 7.38 6.93 2u1aA13 PHE 57 HZ 0.52 0.06 0.09 -0.04 7.32 7.94 2u1aA13 ASP 58 H -0.08 0.36 -0.03 -0.55 8.40 8.10 2u1aA13 ASP 58 HA 0.02 0.03 0.30 -0.75 4.63 4.22 2u1aA13 ASP 58 HB2 -0.02 0.25 0.17 -0.04 2.71 3.06 2u1aA13 ASP 58 HB3 0.05 -0.13 0.07 -0.04 2.70 2.65 2u1aA13 ASN 59 H 0.16 0.03 -0.36 -0.55 8.53 7.81 2u1aA13 ASN 59 HA 0.13 0.25 0.85 -0.75 4.76 5.24 2u1aA13 ASN 59 HB2 0.05 0.02 0.15 -0.04 2.88 3.06 2u1aA13 ASN 59 HB3 0.07 0.13 -0.12 -0.04 2.79 2.83 2u1aA13 ASN 59 HD21 0.07 0.09 -0.04 -0.04 7.03 7.12 2u1aA13 ASN 59 HD22 0.09 0.04 0.01 -0.04 7.74 7.84 2u1aA13 GLU 60 H 0.05 0.39 0.15 -0.55 8.60 8.64 2u1aA13 GLU 60 HA 0.04 -0.08 0.35 -0.75 4.29 3.85 2u1aA13 GLU 60 HB2 -0.04 -0.09 0.03 -0.04 2.09 1.95 2u1aA13 GLU 60 HB3 -0.01 0.26 -0.20 -0.04 1.99 1.99 2u1aA13 GLU 60 HG2 -0.02 -0.10 -0.13 -0.04 2.34 2.05 2u1aA13 GLU 60 HG3 -0.06 0.11 0.01 -0.04 2.34 2.36 2u1aA13 VAL 61 H 0.04 0.14 -0.37 -0.55 8.24 7.50 2u1aA13 VAL 61 HA 0.01 0.12 0.48 -0.75 4.13 3.99 2u1aA13 VAL 61 HB 0.07 -0.03 0.05 -0.04 2.12 2.18 2u1aA13 VAL 61 HG13 0.06 0.02 -0.05 -0.04 0.97 0.95 2u1aA13 VAL 61 HG23 0.02 0.02 0.01 -0.04 0.95 0.96 2u1aA13 GLN 62 H 0.10 0.15 -0.13 -0.55 8.47 8.05 2u1aA13 GLN 62 HA 0.09 0.12 0.56 -0.75 4.36 4.38 2u1aA13 GLN 62 HB2 0.44 0.01 -0.13 -0.04 2.15 2.43 2u1aA13 GLN 62 HB3 0.45 0.01 -0.04 -0.04 2.02 2.40 2u1aA13 GLN 62 HG2 0.24 0.10 -0.05 -0.04 2.40 2.64 2u1aA13 GLN 62 HG3 0.16 -0.14 0.02 -0.04 2.39 2.39 2u1aA13 GLN 62 HE21 0.13 0.10 0.09 -0.04 6.97 7.25 2u1aA13 GLN 62 HE22 0.09 -0.05 0.12 -0.04 7.69 7.82 2u1aA13 ALA 63 H 0.04 0.47 -0.00 -0.55 8.40 8.36 2u1aA13 ALA 63 HA -1.54 0.08 0.44 -0.75 4.34 2.56 2u1aA13 ALA 63 HB3 -0.04 0.06 -0.04 -0.04 1.41 1.35 2u1aA13 GLY 64 H -0.13 0.40 -0.33 -0.55 8.43 7.83 2u1aA13 GLY 64 HA2 -0.10 -0.02 0.37 -0.51 4.01 3.75 2u1aA13 GLY 64 HA3 -0.08 0.19 0.27 -0.51 4.01 3.88 2u1aA13 ALA 65 H -0.19 0.26 -0.48 -0.55 8.40 7.44 2u1aA13 ALA 65 HA -0.01 0.04 0.38 -0.75 4.34 3.99 2u1aA13 ALA 65 HB3 0.09 0.02 0.13 -0.04 1.41 1.61 2u1aA13 ALA 66 H -1.20 0.57 -0.09 -0.55 8.40 7.13 2u1aA13 ALA 66 HA -0.03 0.03 0.34 -0.75 4.34 3.93 2u1aA13 ALA 66 HB3 -0.52 0.06 0.06 -0.04 1.41 0.97 2u1aA13 ARG 67 H -0.41 0.57 -0.22 -0.55 8.46 7.84 2u1aA13 ARG 67 HA 0.02 -0.03 0.24 -0.75 4.34 3.81 2u1aA13 ARG 67 HB2 -0.16 0.10 0.08 -0.04 1.90 1.88 2u1aA13 ARG 67 HB3 -0.06 -0.04 0.11 -0.04 1.80 1.77 2u1aA13 ARG 67 HG2 -0.02 -0.03 -0.07 -0.04 1.67 1.51 2u1aA13 ARG 67 HG3 0.00 -0.11 -0.09 -0.04 1.67 1.43 2u1aA13 ARG 67 HD2 0.03 0.10 -0.42 -0.04 3.22 2.89 2u1aA13 ARG 67 HD3 0.00 -0.02 -0.23 -0.04 3.22 2.93 2u1aA13 ASP 68 H -0.06 0.61 -0.13 -0.55 8.40 8.27 2u1aA13 ASP 68 HA 0.01 -0.01 0.45 -0.75 4.63 4.32 2u1aA13 ASP 68 HB2 -0.01 -0.03 0.16 -0.04 2.71 2.79 2u1aA13 ASP 68 HB3 0.00 0.07 0.06 -0.04 2.70 2.78 2u1aA13 ALA 69 H 0.01 0.46 -0.50 -0.55 8.40 7.83 2u1aA13 ALA 69 HA 0.03 0.02 0.52 -0.75 4.34 4.16 2u1aA13 ALA 69 HB3 0.16 -0.00 0.06 -0.04 1.41 1.59 2u1aA13 LEU 70 H 0.01 0.61 -0.14 -0.55 8.37 8.30 2u1aA13 LEU 70 HA -0.12 0.15 0.69 -0.75 4.35 4.31 2u1aA13 LEU 70 HB2 0.01 -0.16 0.14 -0.04 1.64 1.59 2u1aA13 LEU 70 HB3 -0.10 -0.02 -0.03 -0.04 1.64 1.45 2u1aA13 LEU 70 HG 0.05 0.30 -0.01 -0.04 1.64 1.94 2u1aA13 LEU 70 HD13 0.03 -0.05 -0.13 -0.04 0.93 0.74 2u1aA13 LEU 70 HD23 -0.02 -0.06 -0.12 -0.04 0.89 0.64 2u1aA13 GLN 71 H -0.01 0.18 -0.68 -0.55 8.47 7.42 2u1aA13 GLN 71 HA 0.01 -0.00 0.54 -0.75 4.36 4.15 2u1aA13 GLN 71 HB2 0.01 0.00 -0.07 -0.04 2.15 2.05 2u1aA13 GLN 71 HB3 0.00 0.09 0.21 -0.04 2.02 2.28 2u1aA13 GLN 71 HG2 0.02 -0.07 0.02 -0.04 2.40 2.33 2u1aA13 GLN 71 HG3 0.01 -0.02 0.11 -0.04 2.39 2.45 2u1aA13 GLN 71 HE21 -0.01 -0.03 -0.24 -0.04 6.97 6.66 2u1aA13 GLN 71 HE22 -0.02 0.03 -0.06 -0.04 7.69 7.59 2u1aA13 GLY 72 H 0.03 0.54 0.03 -0.55 8.43 8.48 2u1aA13 GLY 72 HA2 0.02 0.01 0.20 -0.51 4.01 3.73 2u1aA13 GLY 72 HA3 0.00 0.10 0.49 -0.51 4.01 4.09 2u1aA13 PHE 73 H 0.15 0.22 0.13 -0.55 8.34 8.29 2u1aA13 PHE 73 HA -0.02 0.18 0.56 -0.75 4.62 4.59 2u1aA13 PHE 73 HB2 -0.03 0.15 0.19 -0.04 3.15 3.43 2u1aA13 PHE 73 HB3 -0.02 -0.14 0.29 -0.04 3.06 3.15 2u1aA13 PHE 73 HD2 -0.04 0.04 -0.17 -0.04 7.28 7.07 2u1aA13 PHE 73 HE2 -0.04 0.01 -0.07 -0.04 7.38 7.24 2u1aA13 PHE 73 HZ -0.03 -0.01 -0.05 -0.04 7.32 7.20 2u1aA13 LYS 74 H 0.13 0.79 0.18 -0.55 8.42 8.96 2u1aA13 LYS 74 HA 0.07 -0.00 0.60 -0.75 4.32 4.23 2u1aA13 LYS 74 HB2 0.05 -0.15 0.10 -0.04 1.87 1.83 2u1aA13 LYS 74 HB3 0.04 0.06 0.10 -0.04 1.79 1.96 2u1aA13 LYS 74 HG2 0.03 0.15 0.15 -0.04 1.46 1.75 2u1aA13 LYS 74 HG3 0.11 -0.05 0.16 -0.04 1.46 1.64 2u1aA13 LYS 74 HD2 0.04 0.01 0.01 -0.04 1.69 1.71 2u1aA13 LYS 74 HD3 0.04 -0.07 -0.03 -0.04 1.68 1.58 2u1aA13 LYS 74 HE2 0.01 0.05 0.05 -0.04 2.99 3.06 2u1aA13 LYS 74 HE3 0.01 0.00 0.02 -0.04 2.99 2.98 2u1aA13 ILE 75 H 0.04 0.24 0.57 -0.55 8.25 8.56 2u1aA13 ILE 75 HA -0.03 0.03 0.35 -0.75 4.18 3.78 2u1aA13 ILE 75 HB -0.03 -0.09 0.04 -0.04 1.89 1.77 2u1aA13 ILE 75 HG12 -0.04 -0.04 0.06 -0.04 1.49 1.43 2u1aA13 ILE 75 HG13 -0.08 -0.02 0.04 -0.04 1.21 1.11 2u1aA13 ILE 75 HG23 -0.09 -0.02 -0.02 -0.04 0.93 0.76 2u1aA13 ILE 75 HD13 -0.29 0.01 0.12 -0.04 0.88 0.68 2u1aA13 THR 76 H 0.02 0.38 -0.02 -0.55 8.28 8.10 2u1aA13 THR 76 HA 0.01 0.27 0.86 -0.75 4.39 4.78 2u1aA13 THR 76 HB 0.00 -0.27 -0.02 -0.04 4.32 3.99 2u1aA13 THR 76 HG23 0.00 0.02 0.09 -0.04 1.22 1.29 2u1aA13 GLN 77 H 0.02 0.14 -0.02 -0.55 8.47 8.07 2u1aA13 GLN 77 HA 0.02 0.07 0.32 -0.75 4.36 4.02 2u1aA13 GLN 77 HB2 0.01 -0.01 0.13 -0.04 2.15 2.24 2u1aA13 GLN 77 HB3 0.01 0.12 0.04 -0.04 2.02 2.16 2u1aA13 GLN 77 HG2 0.01 0.07 0.08 -0.04 2.40 2.52 2u1aA13 GLN 77 HG3 0.01 -0.03 -0.39 -0.04 2.39 1.93 2u1aA13 GLN 77 HE21 0.00 -0.02 -0.00 -0.04 6.97 6.91 2u1aA13 GLN 77 HE22 0.00 -0.02 0.00 -0.04 7.69 7.63 2u1aA13 ASN 78 H 0.01 0.11 -0.57 -0.55 8.53 7.54 2u1aA13 ASN 78 HA 0.00 0.19 0.61 -0.75 4.76 4.82 2u1aA13 ASN 78 HB2 0.00 0.04 -0.03 -0.04 2.88 2.86 2u1aA13 ASN 78 HB3 -0.00 -0.01 -0.07 -0.04 2.79 2.67 2u1aA13 ASN 78 HD21 -0.00 -0.02 -0.04 -0.04 7.03 6.92 2u1aA13 ASN 78 HD22 -0.00 0.00 0.03 -0.04 7.74 7.73 2u1aA13 ASN 79 H 0.01 -0.14 -0.08 -0.55 8.53 7.76 2u1aA13 ASN 79 HA -0.01 0.24 0.75 -0.75 4.76 4.99 2u1aA13 ASN 79 HB2 -0.01 -0.06 0.02 -0.04 2.88 2.79 2u1aA13 ASN 79 HB3 -0.02 0.01 -0.01 -0.04 2.79 2.73 2u1aA13 ASN 79 HD21 -0.01 0.02 -0.05 -0.04 7.03 6.96 2u1aA13 ASN 79 HD22 -0.01 0.05 -0.43 -0.04 7.74 7.32 2u1aA13 ALA 80 H -0.00 0.32 0.04 -0.55 8.40 8.20 2u1aA13 ALA 80 HA 0.04 -0.00 0.86 -0.75 4.34 4.48 2u1aA13 ALA 80 HB3 0.02 0.03 -0.17 -0.04 1.41 1.25 2u1aA13 MET 81 H 0.05 0.47 0.16 -0.55 8.47 8.60 2u1aA13 MET 81 HA -0.02 0.15 0.30 -0.75 4.52 4.20 2u1aA13 MET 81 HB2 0.02 0.03 0.10 -0.04 2.15 2.25 2u1aA13 MET 81 HB3 0.15 -0.19 0.21 -0.04 2.03 2.15 2u1aA13 MET 81 HG2 0.06 -0.03 -0.41 -0.04 2.63 2.21 2u1aA13 MET 81 HG3 0.04 -0.01 -0.37 -0.04 2.56 2.18 2u1aA13 MET 81 HE3 0.05 -0.01 -0.09 -0.04 2.10 2.01 2u1aA13 LYS 82 H -0.05 0.38 0.02 -0.55 8.42 8.22 2u1aA13 LYS 82 HA -0.08 0.07 0.86 -0.75 4.32 4.41 2u1aA13 LYS 82 HB2 -0.08 0.09 0.30 -0.04 1.87 2.14 2u1aA13 LYS 82 HB3 -0.14 -0.12 0.12 -0.04 1.79 1.62 2u1aA13 LYS 82 HG2 -0.05 0.16 -0.04 -0.04 1.46 1.49 2u1aA13 LYS 82 HG3 -0.06 -0.04 0.02 -0.04 1.46 1.34 2u1aA13 LYS 82 HD2 -0.07 -0.03 0.01 -0.04 1.69 1.55 2u1aA13 LYS 82 HD3 -0.13 -0.05 -0.01 -0.04 1.68 1.46 2u1aA13 LYS 82 HE2 -0.13 -0.02 0.00 -0.04 2.99 2.80 2u1aA13 LYS 82 HE3 -0.09 0.04 0.11 -0.04 2.99 3.00 2u1aA13 ILE 83 H -0.14 0.29 0.04 -0.55 8.25 7.89 2u1aA13 ILE 83 HA -0.25 0.04 0.34 -0.75 4.18 3.55 2u1aA13 ILE 83 HB -0.06 0.04 -0.04 -0.04 1.89 1.79 2u1aA13 ILE 83 HG12 0.01 0.11 -0.22 -0.04 1.49 1.34 2u1aA13 ILE 83 HG13 0.01 -0.05 -0.52 -0.04 1.21 0.61 2u1aA13 ILE 83 HG23 -0.12 -0.02 -0.34 -0.04 0.93 0.41 2u1aA13 ILE 83 HD13 0.31 0.01 -0.19 -0.04 0.88 0.96 2u1aA13 SER 84 H -0.41 0.47 -0.23 -0.55 8.46 7.75 2u1aA13 SER 84 HA -0.77 0.07 0.87 -0.75 4.49 3.91 2u1aA13 SER 84 HB2 -0.37 -0.08 0.11 -0.04 3.95 3.57 2u1aA13 SER 84 HB3 -0.29 0.10 0.31 -0.04 3.93 4.01 2u1aA13 PHE 85 H -1.33 0.17 0.09 -0.55 8.34 6.71 2u1aA13 PHE 85 HA -0.05 0.03 0.26 -0.75 4.62 4.10 2u1aA13 PHE 85 HB2 -0.01 -0.11 0.04 -0.04 3.15 3.03 2u1aA13 PHE 85 HB3 -0.04 0.00 0.05 -0.04 3.06 3.04 2u1aA13 PHE 85 HD2 -0.04 -0.06 -0.05 -0.04 7.28 7.09 2u1aA13 PHE 85 HE2 -0.03 0.04 0.01 -0.04 7.38 7.35 2u1aA13 PHE 85 HZ -0.03 0.04 0.02 -0.04 7.32 7.31 2u1aA13 ALA 86 H 0.23 -0.16 0.28 -0.55 8.40 8.21 2u1aA13 ALA 86 HA 0.15 0.12 0.49 -0.75 4.34 4.35 2u1aA13 ALA 86 HB3 0.20 -0.05 0.24 -0.04 1.41 1.76 2u1aA13 LYS 87 H 0.35 -0.12 -0.83 -0.55 8.42 7.27 2u1aA13 LYS 87 HA 0.18 -0.05 0.27 -0.75 4.32 3.97 2u1aA13 LYS 87 HB2 0.11 0.21 -0.21 -0.04 1.87 1.94 2u1aA13 LYS 87 HB3 0.07 -0.03 0.07 -0.04 1.79 1.87 2u1aA13 LYS 87 HG2 0.13 -0.10 0.06 -0.04 1.46 1.52 2u1aA13 LYS 87 HG3 0.17 0.07 -0.04 -0.04 1.46 1.62 2u1aA13 LYS 87 HD2 0.07 0.05 -0.02 -0.04 1.69 1.75 2u1aA13 LYS 87 HD3 0.06 -0.03 0.01 -0.04 1.68 1.68 2u1aA13 LYS 87 HE2 0.06 0.06 -0.02 -0.04 2.99 3.05 2u1aA13 LYS 87 HE3 0.05 -0.01 -0.00 -0.04 2.99 2.98 2u1aA13 LYS 88 H 0.01 0.11 0.04 -0.55 8.42 8.02 2u1aA13 LYS 88 HA -0.02 0.09 0.17 -0.75 4.32 3.80 2u1aA13 LYS 88 HB2 -0.01 0.06 0.03 -0.04 1.87 1.91 2u1aA13 LYS 88 HB3 -0.04 -0.02 0.33 -0.04 1.79 2.02 2u1aA13 LYS 88 HG2 -0.03 0.07 0.04 -0.04 1.46 1.51 2u1aA13 LYS 88 HG3 -0.05 -0.00 0.02 -0.04 1.46 1.39 2u1aA13 LYS 88 HD2 -0.04 -0.03 0.04 -0.04 1.69 1.62 2u1aA13 LYS 88 HD3 -0.02 -0.01 0.04 -0.04 1.68 1.65 2u1aA13 LYS 88 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 2u1aA13 LYS 88 HE3 -0.02 0.04 0.01 -0.04 2.99 2.98