============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. HIS 9 0.900 -0.652 -3.596 -41.220 -99.200 -91.000 TYR 47 0.840 -1.283 -1.716 -18.379 -99.200 -91.000 PHE 71 1.000 -18.282 -10.468 -12.555 -99.200 -91.000 PHE 83 1.000 -13.331 -1.624 -24.581 -99.200 -91.000 PHE 96 1.000 -13.379 -7.243 -24.150 -99.200 -91.000 TYR 97 0.840 -17.253 -6.961 -32.418 -99.200 -91.000 PHE 98 1.000 -9.425 -5.261 -33.648 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i5jE1 SER 2 HA -0.00 -0.06 0.15 -0.75 4.49 3.82 3i5jE1 SER 2 HB2 0.00 0.04 -0.01 -0.04 3.95 3.94 3i5jE1 SER 2 HB3 -0.01 -0.00 0.09 -0.04 3.93 3.97 3i5jE1 THR 3 H 0.01 0.28 0.10 -0.55 8.28 8.13 3i5jE1 THR 3 HA 0.02 0.09 0.58 -0.75 4.39 4.32 3i5jE1 THR 3 HB 0.01 -0.00 0.18 -0.04 4.32 4.46 3i5jE1 THR 3 HG23 0.01 0.01 -0.15 -0.04 1.22 1.04 3i5jE1 LEU 4 H 0.00 0.15 -0.02 -0.55 8.37 7.96 3i5jE1 LEU 4 HA 0.00 0.10 0.44 -0.75 4.35 4.14 3i5jE1 LEU 4 HB2 0.00 0.01 0.10 -0.04 1.64 1.71 3i5jE1 LEU 4 HB3 -0.00 -0.02 0.02 -0.04 1.64 1.60 3i5jE1 LEU 4 HG -0.00 0.02 -0.20 -0.04 1.64 1.41 3i5jE1 LEU 4 HD13 0.00 0.01 0.02 -0.04 0.93 0.91 3i5jE1 LEU 4 HD23 -0.00 0.01 -0.04 -0.04 0.89 0.82 3i5jE1 ALA 5 H -0.01 0.02 -0.53 -0.55 8.40 7.33 3i5jE1 ALA 5 HA -0.03 0.07 0.30 -0.75 4.34 3.94 3i5jE1 ALA 5 HB3 -0.02 0.02 0.04 -0.04 1.41 1.41 3i5jE1 ASP 6 H -0.01 1.01 0.11 -0.55 8.40 8.96 3i5jE1 ASP 6 HA -0.11 -0.01 0.44 -0.75 4.63 4.20 3i5jE1 ASP 6 HB2 0.04 0.05 0.24 -0.04 2.71 3.00 3i5jE1 ASP 6 HB3 0.15 -0.04 0.00 -0.04 2.70 2.77 3i5jE1 GLN 7 H 0.01 0.56 -0.23 -0.55 8.47 8.27 3i5jE1 GLN 7 HA 0.07 0.04 0.30 -0.75 4.36 4.02 3i5jE1 GLN 7 HB2 0.02 0.13 0.12 -0.04 2.15 2.38 3i5jE1 GLN 7 HB3 0.02 -0.02 -0.01 -0.04 2.02 1.97 3i5jE1 GLN 7 HG2 0.04 -0.00 0.02 -0.04 2.40 2.41 3i5jE1 GLN 7 HG3 0.05 -0.06 -0.01 -0.04 2.39 2.33 3i5jE1 GLN 7 HE21 0.02 -0.05 -0.04 -0.04 6.97 6.86 3i5jE1 GLN 7 HE22 0.02 -0.00 -0.01 -0.04 7.69 7.66 3i5jE1 ALA 8 H -0.02 0.35 -0.24 -0.55 8.40 7.94 3i5jE1 ALA 8 HA -0.00 0.04 0.40 -0.75 4.34 4.02 3i5jE1 ALA 8 HB3 -0.02 -0.02 0.06 -0.04 1.41 1.39 3i5jE1 LEU 9 H -0.12 0.56 -0.15 -0.55 8.37 8.11 3i5jE1 LEU 9 HA -0.11 -0.01 0.45 -0.75 4.35 3.92 3i5jE1 LEU 9 HB2 -0.18 -0.03 0.10 -0.04 1.64 1.48 3i5jE1 LEU 9 HB3 -0.48 0.09 0.16 -0.04 1.64 1.36 3i5jE1 LEU 9 HG -0.33 0.00 -0.22 -0.04 1.64 1.06 3i5jE1 LEU 9 HD13 -0.11 -0.01 0.06 -0.04 0.93 0.83 3i5jE1 LEU 9 HD23 -0.22 -0.02 -0.02 -0.04 0.89 0.59 3i5jE1 HIS 10 H -0.17 0.56 -0.13 -0.55 8.41 8.12 3i5jE1 HIS 10 HA -0.04 0.03 0.58 -0.75 4.63 4.44 3i5jE1 HIS 10 HB2 -0.01 0.06 0.18 -0.04 3.26 3.45 3i5jE1 HIS 10 HB3 -0.01 -0.06 0.13 -0.04 3.20 3.21 3i5jE1 HIS 10 HD2 -0.01 -0.02 -0.05 -0.04 6.97 6.84 3i5jE1 HIS 10 HE1 -0.03 -0.03 -0.02 -0.04 7.75 7.63 3i5jE1 ASN 11 H 0.01 0.57 0.05 -0.55 8.53 8.62 3i5jE1 ASN 11 HA 0.07 0.13 0.76 -0.75 4.76 4.96 3i5jE1 ASN 11 HB2 0.07 -0.13 0.11 -0.04 2.88 2.89 3i5jE1 ASN 11 HB3 0.04 0.20 -0.12 -0.04 2.79 2.87 3i5jE1 ASN 11 HD21 0.04 -0.11 0.04 -0.04 7.03 6.96 3i5jE1 ASN 11 HD22 0.01 0.51 0.05 -0.04 7.74 8.27 3i5jE1 ASN 12 H 0.11 0.15 0.07 -0.55 8.53 8.31 3i5jE1 ASN 12 HA 0.28 0.23 0.73 -0.75 4.76 5.24 3i5jE1 ASN 12 HB2 0.13 -0.02 0.16 -0.04 2.88 3.11 3i5jE1 ASN 12 HB3 0.26 -0.01 0.28 -0.04 2.79 3.28 3i5jE1 ASN 12 HD21 0.04 0.19 -0.12 -0.04 7.03 7.10 3i5jE1 ASN 12 HD22 0.07 -0.02 -0.06 -0.04 7.74 7.69 3i5jE1 ASN 13 H 0.21 0.10 -0.12 -0.55 8.53 8.18 3i5jE1 ASN 13 HA 0.08 0.26 0.47 -0.75 4.76 4.81 3i5jE1 ASN 13 HB2 0.09 -0.01 0.03 -0.04 2.88 2.95 3i5jE1 ASN 13 HB3 0.03 0.05 -0.12 -0.04 2.79 2.71 3i5jE1 ASN 13 HD21 0.04 0.01 -0.06 -0.04 7.03 6.98 3i5jE1 ASN 13 HD22 0.05 0.04 -0.05 -0.04 7.74 7.73 3i5jE1 VAL 14 H -0.03 0.62 0.35 -0.55 8.24 8.63 3i5jE1 VAL 14 HA -0.21 0.05 0.50 -0.75 4.13 3.72 3i5jE1 VAL 14 HB -0.17 0.06 -0.17 -0.04 2.12 1.80 3i5jE1 VAL 14 HG13 -0.88 -0.03 -0.49 -0.04 0.97 -0.47 3i5jE1 VAL 14 HG23 -0.01 0.05 -0.48 -0.04 0.95 0.47 3i5jE1 GLY 15 H -0.26 0.58 0.30 -0.55 8.43 8.50 3i5jE1 GLY 15 HA2 -0.61 -0.04 0.30 -0.51 4.01 3.15 3i5jE1 GLY 15 HA3 -0.24 0.31 0.93 -0.51 4.01 4.50 3i5jE1 PRO 16 HA -0.40 0.11 0.51 -0.51 4.44 4.16 3i5jE1 PRO 16 HB2 -0.04 0.03 -0.11 -0.04 2.28 2.11 3i5jE1 PRO 16 HB3 -0.16 -0.01 0.04 -0.04 2.02 1.84 3i5jE1 PRO 16 HG2 -0.09 -0.02 0.03 -0.04 2.03 1.92 3i5jE1 PRO 16 HG3 -0.02 0.02 -0.01 -0.04 2.03 1.97 3i5jE1 PRO 16 HD2 -0.20 0.21 0.15 -0.04 3.68 3.80 3i5jE1 PRO 16 HD3 -0.39 0.08 0.14 -0.04 3.65 3.45 3i5jE1 ILE 17 H -0.03 0.73 0.22 -0.55 8.25 8.61 3i5jE1 ILE 17 HA 0.00 0.29 0.98 -0.75 4.18 4.69 3i5jE1 ILE 17 HB -0.10 -0.10 -0.02 -0.04 1.89 1.63 3i5jE1 ILE 17 HG12 -0.16 -0.01 -0.17 -0.04 1.49 1.11 3i5jE1 ILE 17 HG13 -0.03 0.01 -0.10 -0.04 1.21 1.04 3i5jE1 ILE 17 HG23 -0.19 -0.02 -0.28 -0.04 0.93 0.41 3i5jE1 ILE 17 HD13 -0.10 -0.00 -0.35 -0.04 0.88 0.38 3i5jE1 ILE 18 H 0.05 0.60 0.20 -0.55 8.25 8.56 3i5jE1 ILE 18 HA 0.05 0.29 1.06 -0.75 4.18 4.82 3i5jE1 ILE 18 HB 0.03 -0.07 0.06 -0.04 1.89 1.87 3i5jE1 ILE 18 HG12 0.01 -0.01 -0.27 -0.04 1.49 1.18 3i5jE1 ILE 18 HG13 0.02 0.00 -0.11 -0.04 1.21 1.07 3i5jE1 ILE 18 HG23 0.04 0.06 -0.25 -0.04 0.93 0.73 3i5jE1 ILE 18 HD13 0.06 0.01 -0.15 -0.04 0.88 0.76 3i5jE1 ARG 19 H 0.05 0.50 0.30 -0.55 8.46 8.76 3i5jE1 ARG 19 HA 0.12 0.08 0.87 -0.75 4.34 4.65 3i5jE1 ARG 19 HB2 0.06 0.06 0.21 -0.04 1.90 2.19 3i5jE1 ARG 19 HB3 0.05 -0.05 0.15 -0.04 1.80 1.91 3i5jE1 ARG 19 HG2 0.05 -0.02 0.20 -0.04 1.67 1.86 3i5jE1 ARG 19 HG3 0.04 0.11 -0.11 -0.04 1.67 1.68 3i5jE1 ARG 19 HD2 0.04 -0.04 0.05 -0.04 3.22 3.22 3i5jE1 ARG 19 HD3 0.04 0.00 -0.02 -0.04 3.22 3.20 3i5jE1 ALA 20 H 0.07 0.63 0.13 -0.55 8.40 8.69 3i5jE1 ALA 20 HA 0.02 -0.06 0.43 -0.75 4.34 3.98 3i5jE1 ALA 20 HB3 0.02 0.05 0.16 -0.04 1.41 1.60 3i5jE1 GLY 21 H 0.01 0.21 0.29 -0.55 8.43 8.40 3i5jE1 GLY 21 HA2 0.02 0.06 0.33 -0.51 4.01 3.91 3i5jE1 GLY 21 HA3 0.02 0.17 0.65 -0.51 4.01 4.35 3i5jE1 ASP 22 H 0.02 0.22 0.15 -0.55 8.40 8.25 3i5jE1 ASP 22 HA 0.00 0.10 0.32 -0.75 4.63 4.29 3i5jE1 ASP 22 HB2 0.00 0.09 0.15 -0.04 2.71 2.91 3i5jE1 ASP 22 HB3 0.01 0.01 0.10 -0.04 2.70 2.78 3i5jE1 LEU 23 H 0.01 0.10 -0.35 -0.55 8.37 7.59 3i5jE1 LEU 23 HA -0.03 0.26 0.91 -0.75 4.35 4.73 3i5jE1 LEU 23 HB2 0.03 0.04 -0.01 -0.04 1.64 1.66 3i5jE1 LEU 23 HB3 0.01 0.01 -0.03 -0.04 1.64 1.58 3i5jE1 LEU 23 HG 0.07 0.02 -0.05 -0.04 1.64 1.64 3i5jE1 LEU 23 HD13 -0.18 0.01 -0.04 -0.04 0.93 0.68 3i5jE1 LEU 23 HD23 0.04 0.02 -0.22 -0.04 0.89 0.69 3i5jE1 VAL 24 H 0.00 0.30 -0.15 -0.55 8.24 7.85 3i5jE1 VAL 24 HA 0.01 0.07 0.18 -0.75 4.13 3.63 3i5jE1 VAL 24 HB 0.00 0.02 0.13 -0.04 2.12 2.23 3i5jE1 VAL 24 HG13 -0.00 -0.01 -0.21 -0.04 0.97 0.72 3i5jE1 VAL 24 HG23 0.02 0.01 -0.09 -0.04 0.95 0.85 3i5jE1 GLU 25 H -0.01 0.15 -0.11 -0.55 8.60 8.09 3i5jE1 GLU 25 HA -0.01 0.03 0.34 -0.75 4.29 3.89 3i5jE1 GLU 25 HB2 -0.02 0.12 0.07 -0.04 2.09 2.22 3i5jE1 GLU 25 HB3 -0.01 0.00 0.04 -0.04 1.99 1.98 3i5jE1 GLU 25 HG2 -0.01 -0.10 0.04 -0.04 2.34 2.23 3i5jE1 GLU 25 HG3 -0.01 0.05 0.03 -0.04 2.34 2.37 3i5jE1 PRO 26 HA -0.05 0.06 0.27 -0.51 4.44 4.21 3i5jE1 PRO 26 HB2 -0.10 0.02 0.01 -0.04 2.28 2.17 3i5jE1 PRO 26 HB3 -0.10 -0.01 -0.22 -0.04 2.02 1.66 3i5jE1 PRO 26 HG2 -0.05 0.23 0.14 -0.04 2.03 2.30 3i5jE1 PRO 26 HG3 -0.04 0.21 -0.02 -0.04 2.03 2.14 3i5jE1 PRO 26 HD2 -0.03 -0.04 -0.37 -0.04 3.68 3.20 3i5jE1 PRO 26 HD3 -0.02 0.04 0.03 -0.04 3.65 3.66 3i5jE1 VAL 27 H -0.04 0.64 -0.28 -0.55 8.24 8.01 3i5jE1 VAL 27 HA -0.04 -0.00 0.47 -0.75 4.13 3.81 3i5jE1 VAL 27 HB -0.01 0.15 0.06 -0.04 2.12 2.28 3i5jE1 VAL 27 HG13 0.01 -0.02 -0.17 -0.04 0.97 0.76 3i5jE1 VAL 27 HG23 -0.02 0.01 -0.02 -0.04 0.95 0.88 3i5jE1 ILE 28 H -0.01 0.53 -0.05 -0.55 8.25 8.16 3i5jE1 ILE 28 HA -0.01 0.04 0.54 -0.75 4.18 4.00 3i5jE1 ILE 28 HB -0.01 0.08 0.14 -0.04 1.89 2.06 3i5jE1 ILE 28 HG12 -0.01 -0.02 -0.04 -0.04 1.49 1.38 3i5jE1 ILE 28 HG13 -0.01 0.17 0.04 -0.04 1.21 1.37 3i5jE1 ILE 28 HG23 -0.01 -0.01 -0.18 -0.04 0.93 0.69 3i5jE1 ILE 28 HD13 -0.01 -0.04 -0.11 -0.04 0.88 0.68 3i5jE1 GLU 29 H -0.02 0.70 -0.08 -0.55 8.60 8.66 3i5jE1 GLU 29 HA -0.01 0.02 0.45 -0.75 4.29 4.00 3i5jE1 GLU 29 HB2 -0.02 0.09 0.10 -0.04 2.09 2.21 3i5jE1 GLU 29 HB3 -0.02 -0.04 -0.04 -0.04 1.99 1.85 3i5jE1 GLU 29 HG2 -0.01 -0.04 0.01 -0.04 2.34 2.25 3i5jE1 GLU 29 HG3 -0.01 0.00 0.04 -0.04 2.34 2.33 3i5jE1 THR 30 H -0.02 0.70 -0.11 -0.55 8.28 8.29 3i5jE1 THR 30 HA -0.01 -0.04 0.51 -0.75 4.39 4.09 3i5jE1 THR 30 HB -0.02 0.10 0.18 -0.04 4.32 4.54 3i5jE1 THR 30 HG23 -0.00 -0.03 -0.06 -0.04 1.22 1.09 3i5jE1 ALA 31 H 0.00 0.71 -0.15 -0.55 8.40 8.42 3i5jE1 ALA 31 HA 0.03 0.08 0.41 -0.75 4.34 4.11 3i5jE1 ALA 31 HB3 0.01 0.01 0.08 -0.04 1.41 1.47 3i5jE1 GLU 32 H 0.00 0.39 -0.40 -0.55 8.60 8.04 3i5jE1 GLU 32 HA 0.01 0.10 0.32 -0.75 4.29 3.96 3i5jE1 GLU 32 HB2 -0.00 0.12 0.17 -0.04 2.09 2.34 3i5jE1 GLU 32 HB3 0.00 -0.08 0.01 -0.04 1.99 1.88 3i5jE1 GLU 32 HG2 0.00 -0.05 0.05 -0.04 2.34 2.30 3i5jE1 GLU 32 HG3 0.00 0.05 0.02 -0.04 2.34 2.37 3i5jE1 ILE 33 H 0.00 0.40 -0.10 -0.55 8.25 8.00 3i5jE1 ILE 33 HA 0.00 0.02 0.37 -0.75 4.18 3.82 3i5jE1 ILE 33 HB -0.00 0.03 0.20 -0.04 1.89 2.08 3i5jE1 ILE 33 HG12 -0.00 -0.05 0.03 -0.04 1.49 1.42 3i5jE1 ILE 33 HG13 -0.00 0.05 0.05 -0.04 1.21 1.26 3i5jE1 ILE 33 HG23 -0.00 -0.03 -0.07 -0.04 0.93 0.79 3i5jE1 ILE 33 HD13 -0.01 -0.02 -0.07 -0.04 0.88 0.74 3i5jE1 ASP 34 H 0.01 0.65 -0.08 -0.55 8.40 8.43 3i5jE1 ASP 34 HA 0.01 0.02 0.37 -0.75 4.63 4.27 3i5jE1 ASP 34 HB2 0.02 0.31 0.08 -0.04 2.71 3.07 3i5jE1 ASP 34 HB3 0.01 -0.12 0.06 -0.04 2.70 2.62 3i5jE1 ASN 35 H 0.01 0.28 -0.64 -0.55 8.53 7.63 3i5jE1 ASN 35 HA 0.01 0.10 0.67 -0.75 4.76 4.78 3i5jE1 ASN 35 HB2 0.02 0.14 0.20 -0.04 2.88 3.20 3i5jE1 ASN 35 HB3 0.02 -0.04 0.17 -0.04 2.79 2.91 3i5jE1 ASN 35 HD21 0.05 0.21 0.10 -0.04 7.03 7.34 3i5jE1 ASN 35 HD22 0.03 0.53 0.14 -0.04 7.74 8.40 3i5jE1 PRO 36 HA 0.01 0.11 0.43 -0.51 4.44 4.47 3i5jE1 PRO 36 HB2 0.01 -0.05 0.05 -0.04 2.28 2.25 3i5jE1 PRO 36 HB3 0.00 0.07 0.16 -0.04 2.02 2.21 3i5jE1 PRO 36 HG2 0.01 -0.02 0.02 -0.04 2.03 1.99 3i5jE1 PRO 36 HG3 0.00 0.00 0.06 -0.04 2.03 2.06 3i5jE1 PRO 36 HD2 0.01 0.07 -0.05 -0.04 3.68 3.67 3i5jE1 PRO 36 HD3 0.01 0.17 -0.16 -0.04 3.65 3.63 3i5jE1 GLY 37 H 0.01 0.09 0.20 -0.55 8.43 8.18 3i5jE1 GLY 37 HA2 0.01 -0.06 0.35 -0.51 4.01 3.80 3i5jE1 GLY 37 HA3 0.01 0.01 0.45 -0.51 4.01 3.96 3i5jE1 LYS 38 H 0.01 0.48 -0.20 -0.55 8.42 8.16 3i5jE1 LYS 38 HA 0.02 0.08 0.41 -0.75 4.32 4.07 3i5jE1 LYS 38 HB2 0.02 0.23 0.10 -0.04 1.87 2.18 3i5jE1 LYS 38 HB3 0.02 -0.01 -0.03 -0.04 1.79 1.73 3i5jE1 LYS 38 HG2 0.02 -0.08 0.20 -0.04 1.46 1.56 3i5jE1 LYS 38 HG3 0.02 0.07 -0.09 -0.04 1.46 1.42 3i5jE1 LYS 38 HD2 0.03 -0.04 0.08 -0.04 1.69 1.72 3i5jE1 LYS 38 HD3 0.03 -0.06 0.13 -0.04 1.68 1.74 3i5jE1 LYS 38 HE2 0.03 -0.08 0.04 -0.04 2.99 2.95 3i5jE1 LYS 38 HE3 0.04 0.16 0.15 -0.04 2.99 3.29 3i5jE1 GLU 39 H 0.02 0.08 0.11 -0.55 8.60 8.26 3i5jE1 GLU 39 HA 0.01 0.08 0.63 -0.75 4.29 4.26 3i5jE1 GLU 39 HB2 0.01 -0.01 0.07 -0.04 2.09 2.12 3i5jE1 GLU 39 HB3 0.01 -0.05 0.16 -0.04 1.99 2.08 3i5jE1 GLU 39 HG2 0.01 0.00 -0.54 -0.04 2.34 1.77 3i5jE1 GLU 39 HG3 0.01 0.06 -0.08 -0.04 2.34 2.29 3i5jE1 ILE 40 H 0.01 0.14 0.21 -0.55 8.25 8.06 3i5jE1 ILE 40 HA 0.01 0.35 0.96 -0.75 4.18 4.75 3i5jE1 ILE 40 HB 0.00 -0.09 0.13 -0.04 1.89 1.90 3i5jE1 ILE 40 HG12 0.01 0.05 -0.08 -0.04 1.49 1.42 3i5jE1 ILE 40 HG13 0.01 -0.07 -0.35 -0.04 1.21 0.76 3i5jE1 ILE 40 HG23 -0.00 0.00 -0.10 -0.04 0.93 0.79 3i5jE1 ILE 40 HD13 0.01 0.05 -0.20 -0.04 0.88 0.71 3i5jE1 THR 41 H 0.00 0.70 0.32 -0.55 8.28 8.75 3i5jE1 THR 41 HA 0.00 0.14 0.94 -0.75 4.39 4.72 3i5jE1 THR 41 HB 0.01 -0.02 -0.01 -0.04 4.32 4.26 3i5jE1 THR 41 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 3i5jE1 VAL 42 H -0.00 0.23 0.13 -0.55 8.24 8.05 3i5jE1 VAL 42 HA -0.00 0.40 1.01 -0.75 4.13 4.78 3i5jE1 VAL 42 HB -0.01 -0.03 0.07 -0.04 2.12 2.11 3i5jE1 VAL 42 HG13 -0.01 -0.03 -0.24 -0.04 0.97 0.66 3i5jE1 VAL 42 HG23 -0.00 0.01 -0.33 -0.04 0.95 0.59 3i5jE1 GLU 43 H 0.01 0.62 0.23 -0.55 8.60 8.92 3i5jE1 GLU 43 HA -0.01 0.17 0.92 -0.75 4.29 4.61 3i5jE1 GLU 43 HB2 0.02 -0.05 0.15 -0.04 2.09 2.17 3i5jE1 GLU 43 HB3 -0.01 0.02 0.00 -0.04 1.99 1.96 3i5jE1 GLU 43 HG2 0.00 0.04 -0.00 -0.04 2.34 2.33 3i5jE1 GLU 43 HG3 0.01 -0.02 -0.29 -0.04 2.34 1.99 3i5jE1 ASP 44 H -0.04 0.22 0.07 -0.55 8.40 8.11 3i5jE1 ASP 44 HA -0.08 0.10 0.79 -0.75 4.63 4.69 3i5jE1 ASP 44 HB2 -0.04 0.04 0.01 -0.04 2.71 2.67 3i5jE1 ASP 44 HB3 -0.05 0.03 0.19 -0.04 2.70 2.83 3i5jE1 ARG 45 H -0.31 0.72 0.32 -0.55 8.46 8.64 3i5jE1 ARG 45 HA -0.21 0.24 0.99 -0.75 4.34 4.61 3i5jE1 ARG 45 HB2 -1.40 0.00 0.05 -0.04 1.90 0.52 3i5jE1 ARG 45 HB3 -0.48 -0.02 0.19 -0.04 1.80 1.45 3i5jE1 ARG 45 HG2 -0.34 -0.02 -0.33 -0.04 1.67 0.95 3i5jE1 ARG 45 HG3 -0.44 0.00 -0.10 -0.04 1.67 1.09 3i5jE1 ARG 45 HD2 -0.11 -0.01 -0.03 -0.04 3.22 3.02 3i5jE1 ARG 45 HD3 -0.14 0.13 -0.15 -0.04 3.22 3.02 3i5jE1 ARG 46 H -0.14 0.09 -0.18 -0.55 8.46 7.68 3i5jE1 ARG 46 HA -0.06 0.02 0.31 -0.75 4.34 3.86 3i5jE1 ARG 46 HB2 -0.07 0.01 -0.20 -0.04 1.90 1.60 3i5jE1 ARG 46 HB3 -0.07 0.10 0.09 -0.04 1.80 1.88 3i5jE1 ARG 46 HG2 -0.03 0.01 -0.10 -0.04 1.67 1.51 3i5jE1 ARG 46 HG3 -0.03 -0.02 0.03 -0.04 1.67 1.60 3i5jE1 ARG 46 HD2 -0.03 0.02 -0.03 -0.04 3.22 3.14 3i5jE1 ARG 46 HD3 -0.02 -0.00 -0.02 -0.04 3.22 3.14 3i5jE1 ALA 47 H -0.10 0.56 0.34 -0.55 8.40 8.66 3i5jE1 ALA 47 HA 0.02 0.10 0.68 -0.75 4.34 4.38 3i5jE1 ALA 47 HB3 0.07 0.01 0.10 -0.04 1.41 1.56 3i5jE1 TYR 48 H -0.24 0.17 -0.36 -0.55 8.29 7.31 3i5jE1 TYR 48 HA -0.00 0.23 0.53 -0.75 4.56 4.56 3i5jE1 TYR 48 HB2 -0.01 0.04 -0.19 -0.04 3.06 2.86 3i5jE1 TYR 48 HB3 -0.00 0.08 -0.23 -0.04 2.98 2.79 3i5jE1 TYR 48 HD2 -0.01 -0.00 -0.41 -0.04 7.15 6.68 3i5jE1 TYR 48 HE2 -0.01 0.01 -0.12 -0.04 6.85 6.69 3i5jE1 VAL 49 H 0.16 0.71 0.21 -0.55 8.24 8.77 3i5jE1 VAL 49 HA 0.00 0.19 1.06 -0.75 4.13 4.63 3i5jE1 VAL 49 HB 0.03 0.01 0.05 -0.04 2.12 2.17 3i5jE1 VAL 49 HG13 0.00 0.01 -0.27 -0.04 0.97 0.68 3i5jE1 VAL 49 HG23 -0.02 -0.04 -0.23 -0.04 0.95 0.62 3i5jE1 ARG 50 H 0.08 0.61 0.27 -0.55 8.46 8.87 3i5jE1 ARG 50 HA 0.05 0.15 0.74 -0.75 4.34 4.53 3i5jE1 ARG 50 HB2 0.19 -0.02 -0.04 -0.04 1.90 1.99 3i5jE1 ARG 50 HB3 0.09 -0.04 0.16 -0.04 1.80 1.96 3i5jE1 ARG 50 HG2 0.02 0.00 -0.37 -0.04 1.67 1.28 3i5jE1 ARG 50 HG3 0.00 0.07 -0.20 -0.04 1.67 1.50 3i5jE1 ARG 50 HD2 0.05 -0.04 -0.10 -0.04 3.22 3.09 3i5jE1 ARG 50 HD3 0.02 0.02 -0.16 -0.04 3.22 3.07 3i5jE1 ILE 51 H -0.04 0.69 0.24 -0.55 8.25 8.59 3i5jE1 ILE 51 HA -0.01 0.31 1.04 -0.75 4.18 4.76 3i5jE1 ILE 51 HB -0.05 0.07 0.13 -0.04 1.89 1.99 3i5jE1 ILE 51 HG12 -0.01 -0.02 -0.15 -0.04 1.49 1.27 3i5jE1 ILE 51 HG13 0.00 -0.12 -0.51 -0.04 1.21 0.54 3i5jE1 ILE 51 HG23 -0.02 0.00 -0.08 -0.04 0.93 0.79 3i5jE1 ILE 51 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 3i5jE1 ALA 52 H -0.01 0.59 0.33 -0.55 8.40 8.76 3i5jE1 ALA 52 HA -0.05 0.38 0.96 -0.75 4.34 4.88 3i5jE1 ALA 52 HB3 -0.01 -0.04 -0.20 -0.04 1.41 1.12 3i5jE1 ALA 53 H -0.01 0.60 0.35 -0.55 8.40 8.79 3i5jE1 ALA 53 HA 0.02 0.19 0.66 -0.75 4.34 4.46 3i5jE1 ALA 53 HB3 0.03 0.03 0.07 -0.04 1.41 1.49 3i5jE1 GLU 54 H 0.04 0.20 0.19 -0.55 8.60 8.48 3i5jE1 GLU 54 HA 0.07 0.12 0.60 -0.75 4.29 4.34 3i5jE1 GLU 54 HB2 0.04 0.01 0.26 -0.04 2.09 2.35 3i5jE1 GLU 54 HB3 0.06 0.03 0.07 -0.04 1.99 2.11 3i5jE1 GLU 54 HG2 0.05 -0.04 -0.04 -0.04 2.34 2.27 3i5jE1 GLU 54 HG3 0.04 0.00 0.04 -0.04 2.34 2.39 3i5jE1 GLY 55 H 0.11 0.76 0.32 -0.55 8.43 9.08 3i5jE1 GLY 55 HA2 0.19 -0.01 0.43 -0.51 4.01 4.11 3i5jE1 GLY 55 HA3 0.11 0.05 0.11 -0.51 4.01 3.77 3i5jE1 GLU 56 H 0.06 0.63 -0.08 -0.55 8.60 8.66 3i5jE1 GLU 56 HA 0.10 0.31 0.81 -0.75 4.29 4.75 3i5jE1 GLU 56 HB2 0.09 0.03 -0.18 -0.04 2.09 1.99 3i5jE1 GLU 56 HB3 0.06 -0.00 0.01 -0.04 1.99 2.01 3i5jE1 GLU 56 HG2 0.05 -0.05 -0.25 -0.04 2.34 2.05 3i5jE1 GLU 56 HG3 0.08 0.05 0.00 -0.04 2.34 2.43 3i5jE1 LEU 57 H 0.13 0.59 0.20 -0.55 8.37 8.75 3i5jE1 LEU 57 HA 0.07 0.17 0.73 -0.75 4.35 4.57 3i5jE1 LEU 57 HB2 0.06 0.04 -0.20 -0.04 1.64 1.49 3i5jE1 LEU 57 HB3 0.19 -0.11 0.01 -0.04 1.64 1.69 3i5jE1 LEU 57 HG 0.06 0.11 0.02 -0.04 1.64 1.78 3i5jE1 LEU 57 HD13 -0.01 0.01 -0.14 -0.04 0.93 0.75 3i5jE1 LEU 57 HD23 0.16 -0.03 -0.35 -0.04 0.89 0.63 3i5jE1 ILE 58 H 0.06 0.27 0.10 -0.55 8.25 8.12 3i5jE1 ILE 58 HA 0.02 0.25 1.08 -0.75 4.18 4.77 3i5jE1 ILE 58 HB 0.02 0.18 0.11 -0.04 1.89 2.15 3i5jE1 ILE 58 HG12 -0.02 -0.04 -0.03 -0.04 1.49 1.35 3i5jE1 ILE 58 HG13 0.01 -0.07 -0.18 -0.04 1.21 0.94 3i5jE1 ILE 58 HG23 -0.01 -0.04 -0.18 -0.04 0.93 0.66 3i5jE1 ILE 58 HD13 -0.01 0.02 -0.02 -0.04 0.88 0.83 3i5jE1 LEU 59 H 0.02 0.70 0.28 -0.55 8.37 8.82 3i5jE1 LEU 59 HA 0.04 0.18 0.56 -0.75 4.35 4.37 3i5jE1 LEU 59 HB2 0.07 -0.10 0.17 -0.04 1.64 1.74 3i5jE1 LEU 59 HB3 0.05 -0.00 0.01 -0.04 1.64 1.66 3i5jE1 LEU 59 HG 0.23 0.02 -0.24 -0.04 1.64 1.61 3i5jE1 LEU 59 HD13 0.20 -0.01 -0.05 -0.04 0.93 1.02 3i5jE1 LEU 59 HD23 0.06 0.06 -0.07 -0.04 0.89 0.91 3i5jE1 THR 60 H 0.01 0.20 0.07 -0.55 8.28 8.02 3i5jE1 THR 60 HA 0.01 0.20 1.09 -0.75 4.39 4.93 3i5jE1 THR 60 HB 0.01 0.05 0.20 -0.04 4.32 4.54 3i5jE1 THR 60 HG23 0.00 0.04 -0.02 -0.04 1.22 1.21 3i5jE1 ARG 61 H 0.05 0.73 0.22 -0.55 8.46 8.91 3i5jE1 ARG 61 HA 0.20 0.07 0.35 -0.75 4.34 4.20 3i5jE1 ARG 61 HB2 0.08 0.02 0.03 -0.04 1.90 1.99 3i5jE1 ARG 61 HB3 0.06 -0.02 0.15 -0.04 1.80 1.95 3i5jE1 ARG 61 HG2 0.21 0.01 -0.12 -0.04 1.67 1.73 3i5jE1 ARG 61 HG3 0.17 -0.12 -0.15 -0.04 1.67 1.53 3i5jE1 ARG 61 HD2 0.01 0.06 0.20 -0.04 3.22 3.45 3i5jE1 ARG 61 HD3 0.01 0.15 0.19 -0.04 3.22 3.52 3i5jE1 LYS 62 H 0.04 0.16 -0.04 -0.55 8.42 8.02 3i5jE1 LYS 62 HA 0.04 0.11 0.45 -0.75 4.32 4.16 3i5jE1 LYS 62 HB2 0.02 0.02 0.12 -0.04 1.87 1.99 3i5jE1 LYS 62 HB3 0.02 -0.02 0.12 -0.04 1.79 1.86 3i5jE1 LYS 62 HG2 0.01 0.03 -0.28 -0.04 1.46 1.17 3i5jE1 LYS 62 HG3 0.02 0.02 0.02 -0.04 1.46 1.48 3i5jE1 LYS 62 HD2 0.01 0.00 -0.02 -0.04 1.69 1.63 3i5jE1 LYS 62 HD3 0.01 0.03 -0.03 -0.04 1.68 1.65 3i5jE1 LYS 62 HE2 0.01 -0.03 0.03 -0.04 2.99 2.96 3i5jE1 LYS 62 HE3 0.01 0.00 0.01 -0.04 2.99 2.97 3i5jE1 THR 63 H 0.01 0.06 -0.24 -0.55 8.28 7.56 3i5jE1 THR 63 HA -0.00 0.10 0.43 -0.75 4.39 4.17 3i5jE1 THR 63 HB -0.00 0.02 0.13 -0.04 4.32 4.42 3i5jE1 THR 63 HG23 -0.01 0.02 -0.02 -0.04 1.22 1.17 3i5jE1 LEU 64 H -0.02 0.54 -0.11 -0.55 8.37 8.24 3i5jE1 LEU 64 HA -0.13 0.05 0.34 -0.75 4.35 3.86 3i5jE1 LEU 64 HB2 -0.08 0.06 0.03 -0.04 1.64 1.61 3i5jE1 LEU 64 HB3 -0.18 0.03 0.02 -0.04 1.64 1.48 3i5jE1 LEU 64 HG -0.99 0.00 -0.17 -0.04 1.64 0.44 3i5jE1 LEU 64 HD13 -0.21 -0.00 -0.12 -0.04 0.93 0.56 3i5jE1 LEU 64 HD23 -0.11 -0.01 -0.11 -0.04 0.89 0.62 3i5jE1 GLU 65 H 0.01 0.68 -0.15 -0.55 8.60 8.59 3i5jE1 GLU 65 HA -0.02 0.07 0.53 -0.75 4.29 4.11 3i5jE1 GLU 65 HB2 0.17 -0.02 0.14 -0.04 2.09 2.34 3i5jE1 GLU 65 HB3 0.06 0.09 0.16 -0.04 1.99 2.25 3i5jE1 GLU 65 HG2 0.04 0.00 -0.33 -0.04 2.34 2.01 3i5jE1 GLU 65 HG3 0.08 0.25 -0.06 -0.04 2.34 2.57 3i5jE1 GLU 66 H -0.01 0.46 -0.17 -0.55 8.60 8.33 3i5jE1 GLU 66 HA -0.00 0.02 0.46 -0.75 4.29 4.01 3i5jE1 GLU 66 HB2 -0.00 -0.03 0.12 -0.04 2.09 2.13 3i5jE1 GLU 66 HB3 -0.01 0.08 0.17 -0.04 1.99 2.19 3i5jE1 GLU 66 HG2 -0.01 0.02 -0.19 -0.04 2.34 2.12 3i5jE1 GLU 66 HG3 -0.00 -0.02 0.11 -0.04 2.34 2.38 3i5jE1 GLN 67 H -0.05 0.47 -0.13 -0.55 8.47 8.21 3i5jE1 GLN 67 HA -0.03 0.07 0.39 -0.75 4.36 4.03 3i5jE1 GLN 67 HB2 -0.07 0.03 0.11 -0.04 2.15 2.17 3i5jE1 GLN 67 HB3 -0.04 -0.09 0.03 -0.04 2.02 1.88 3i5jE1 GLN 67 HG2 -0.03 0.14 -0.01 -0.04 2.40 2.45 3i5jE1 GLN 67 HG3 -0.03 -0.07 -0.15 -0.04 2.39 2.09 3i5jE1 GLN 67 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.86 3i5jE1 GLN 67 HE22 -0.02 -0.03 -0.03 -0.04 7.69 7.57 3i5jE1 LEU 68 H -0.10 0.61 -0.01 -0.55 8.37 8.32 3i5jE1 LEU 68 HA -0.06 0.02 0.63 -0.75 4.35 4.19 3i5jE1 LEU 68 HB2 -0.23 0.01 0.12 -0.04 1.64 1.51 3i5jE1 LEU 68 HB3 -0.10 0.05 0.09 -0.04 1.64 1.64 3i5jE1 LEU 68 HG -0.01 -0.02 -0.12 -0.04 1.64 1.44 3i5jE1 LEU 68 HD13 -0.05 -0.03 0.04 -0.04 0.93 0.85 3i5jE1 LEU 68 HD23 -0.11 -0.01 -0.10 -0.04 0.89 0.63 3i5jE1 GLY 69 H -0.03 0.44 -0.27 -0.55 8.43 8.03 3i5jE1 GLY 69 HA2 -0.00 0.03 0.23 -0.51 4.01 3.76 3i5jE1 GLY 69 HA3 -0.00 0.04 0.34 -0.51 4.01 3.88 3i5jE1 ARG 70 H 0.02 0.26 -0.07 -0.55 8.46 8.12 3i5jE1 ARG 70 HA 0.03 0.11 0.66 -0.75 4.34 4.38 3i5jE1 ARG 70 HB2 0.04 -0.03 0.08 -0.04 1.90 1.95 3i5jE1 ARG 70 HB3 0.03 0.06 -0.25 -0.04 1.80 1.60 3i5jE1 ARG 70 HG2 0.04 -0.01 -0.21 -0.04 1.67 1.45 3i5jE1 ARG 70 HG3 0.10 0.12 -0.36 -0.04 1.67 1.48 3i5jE1 ARG 70 HD2 0.06 -0.00 -0.05 -0.04 3.22 3.18 3i5jE1 ARG 70 HD3 0.04 -0.01 -0.07 -0.04 3.22 3.14 3i5jE1 PRO 71 HA 0.07 0.02 0.46 -0.51 4.44 4.49 3i5jE1 PRO 71 HB2 0.04 -0.00 0.03 -0.04 2.28 2.30 3i5jE1 PRO 71 HB3 0.03 -0.00 0.05 -0.04 2.02 2.06 3i5jE1 PRO 71 HG2 0.02 0.03 0.07 -0.04 2.03 2.11 3i5jE1 PRO 71 HG3 0.03 0.04 0.05 -0.04 2.03 2.11 3i5jE1 PRO 71 HD2 0.03 0.10 0.20 -0.04 3.68 3.98 3i5jE1 PRO 71 HD3 0.03 0.17 0.12 -0.04 3.65 3.93 3i5jE1 PHE 72 H 0.13 0.21 0.15 -0.55 8.34 8.28 3i5jE1 PHE 72 HA 0.00 0.10 0.77 -0.75 4.62 4.74 3i5jE1 PHE 72 HB2 0.00 0.20 -0.27 -0.04 3.15 3.05 3i5jE1 PHE 72 HB3 0.00 -0.05 0.03 -0.04 3.06 3.00 3i5jE1 PHE 72 HD2 0.00 0.01 -0.18 -0.04 7.28 7.07 3i5jE1 PHE 72 HE2 0.01 -0.03 -0.21 -0.04 7.38 7.10 3i5jE1 PHE 72 HZ 0.02 -0.05 -0.10 -0.04 7.32 7.14 3i5jE1 ASN 73 H -0.51 0.19 0.12 -0.55 8.53 7.78 3i5jE1 ASN 73 HA -0.19 0.22 0.88 -0.75 4.76 4.92 3i5jE1 ASN 73 HB2 -0.24 -0.01 0.10 -0.04 2.88 2.69 3i5jE1 ASN 73 HB3 -0.17 -0.06 0.08 -0.04 2.79 2.60 3i5jE1 ASN 73 HD21 -0.06 0.05 -0.03 -0.04 7.03 6.95 3i5jE1 ASN 73 HD22 -0.09 -0.01 -0.01 -0.04 7.74 7.59 3i5jE1 MET 74 H -0.14 0.26 0.15 -0.55 8.47 8.20 3i5jE1 MET 74 HA -0.05 0.09 0.18 -0.75 4.52 3.99 3i5jE1 MET 74 HB2 -0.02 0.12 0.04 -0.04 2.15 2.25 3i5jE1 MET 74 HB3 -0.05 0.01 -0.01 -0.04 2.03 1.93 3i5jE1 MET 74 HG2 -0.01 0.19 -0.17 -0.04 2.63 2.60 3i5jE1 MET 74 HG3 0.02 -0.03 -0.14 -0.04 2.56 2.37 3i5jE1 MET 74 HE3 0.17 0.01 -0.13 -0.04 2.10 2.11 3i5jE1 GLN 75 H -0.14 0.06 -0.20 -0.55 8.47 7.65 3i5jE1 GLN 75 HA -0.06 0.10 0.37 -0.75 4.36 4.02 3i5jE1 GLN 75 HB2 -0.07 -0.01 0.05 -0.04 2.15 2.08 3i5jE1 GLN 75 HB3 -0.09 0.01 -0.05 -0.04 2.02 1.84 3i5jE1 GLN 75 HG2 -0.04 0.03 -0.04 -0.04 2.40 2.30 3i5jE1 GLN 75 HG3 -0.03 0.00 0.02 -0.04 2.39 2.33 3i5jE1 GLN 75 HE21 -0.02 0.02 -0.01 -0.04 6.97 6.92 3i5jE1 GLN 75 HE22 -0.01 0.02 -0.00 -0.04 7.69 7.65 3i5jE1 GLU 76 H -0.31 0.29 -0.44 -0.55 8.60 7.59 3i5jE1 GLU 76 HA -0.07 0.06 0.37 -0.75 4.29 3.90 3i5jE1 GLU 76 HB2 -0.66 0.26 0.08 -0.04 2.09 1.72 3i5jE1 GLU 76 HB3 -0.05 0.01 -0.06 -0.04 1.99 1.85 3i5jE1 GLU 76 HG2 -0.07 0.02 0.04 -0.04 2.34 2.30 3i5jE1 GLU 76 HG3 -0.18 -0.08 0.03 -0.04 2.34 2.07 3i5jE1 LEU 77 H -0.00 0.55 -0.35 -0.55 8.37 8.01 3i5jE1 LEU 77 HA 0.28 0.04 0.46 -0.75 4.35 4.38 3i5jE1 LEU 77 HB2 0.37 0.02 0.07 -0.04 1.64 2.06 3i5jE1 LEU 77 HB3 0.13 0.05 0.00 -0.04 1.64 1.78 3i5jE1 LEU 77 HG 0.15 -0.04 -0.12 -0.04 1.64 1.60 3i5jE1 LEU 77 HD13 0.14 -0.01 -0.02 -0.04 0.93 1.00 3i5jE1 LEU 77 HD23 0.16 0.00 -0.07 -0.04 0.89 0.94 3i5jE1 GLU 78 H 0.04 0.38 -0.33 -0.55 8.60 8.15 3i5jE1 GLU 78 HA 0.08 0.07 0.45 -0.75 4.29 4.13 3i5jE1 GLU 78 HB2 0.03 0.01 0.12 -0.04 2.09 2.21 3i5jE1 GLU 78 HB3 0.02 0.02 0.02 -0.04 1.99 2.02 3i5jE1 GLU 78 HG2 0.04 0.03 -0.11 -0.04 2.34 2.25 3i5jE1 GLU 78 HG3 0.06 0.02 0.07 -0.04 2.34 2.45 3i5jE1 ILE 79 H 0.06 0.44 -0.33 -0.55 8.25 7.87 3i5jE1 ILE 79 HA 0.04 0.05 0.47 -0.75 4.18 3.99 3i5jE1 ILE 79 HB 0.07 0.08 0.06 -0.04 1.89 2.05 3i5jE1 ILE 79 HG12 0.02 -0.02 0.03 -0.04 1.49 1.49 3i5jE1 ILE 79 HG13 0.03 -0.07 0.06 -0.04 1.21 1.19 3i5jE1 ILE 79 HG23 0.04 -0.02 -0.05 -0.04 0.93 0.87 3i5jE1 ILE 79 HD13 0.03 -0.00 0.05 -0.04 0.88 0.91 3i5jE1 ASN 80 H 0.08 0.48 -0.30 -0.55 8.53 8.26 3i5jE1 ASN 80 HA 0.05 0.18 0.84 -0.75 4.76 5.08 3i5jE1 ASN 80 HB2 0.08 0.04 0.02 -0.04 2.88 2.98 3i5jE1 ASN 80 HB3 0.06 -0.05 0.09 -0.04 2.79 2.84 3i5jE1 ASN 80 HD21 0.06 -0.01 -0.12 -0.04 7.03 6.92 3i5jE1 ASN 80 HD22 0.09 0.05 -0.10 -0.04 7.74 7.74 3i5jE1 LEU 81 H 0.09 0.25 -0.01 -0.55 8.37 8.15 3i5jE1 LEU 81 HA 0.09 0.11 0.79 -0.75 4.35 4.58 3i5jE1 LEU 81 HB2 0.13 -0.02 -0.05 -0.04 1.64 1.67 3i5jE1 LEU 81 HB3 0.13 -0.03 0.12 -0.04 1.64 1.82 3i5jE1 LEU 81 HG 0.29 0.02 -0.18 -0.04 1.64 1.73 3i5jE1 LEU 81 HD13 0.17 0.02 0.02 -0.04 0.93 1.09 3i5jE1 LEU 81 HD23 0.18 -0.03 -0.11 -0.04 0.89 0.90 3i5jE1 ALA 82 H 0.04 0.41 0.35 -0.55 8.40 8.65 3i5jE1 ALA 82 HA 0.02 0.09 0.25 -0.75 4.34 3.95 3i5jE1 ALA 82 HB3 -0.02 -0.02 -0.02 -0.04 1.41 1.31 3i5jE1 SER 83 H 0.02 0.40 0.16 -0.55 8.46 8.50 3i5jE1 SER 83 HA -0.11 0.10 0.22 -0.75 4.49 3.95 3i5jE1 SER 83 HB2 -0.16 0.19 0.15 -0.04 3.95 4.09 3i5jE1 SER 83 HB3 -0.18 -0.09 -0.07 -0.04 3.93 3.55 3i5jE1 PHE 84 H -0.47 0.40 0.20 -0.55 8.34 7.92 3i5jE1 PHE 84 HA -0.23 0.11 0.46 -0.75 4.62 4.21 3i5jE1 PHE 84 HB2 -0.32 0.11 -0.09 -0.04 3.15 2.82 3i5jE1 PHE 84 HB3 -0.12 0.02 0.03 -0.04 3.06 2.95 3i5jE1 PHE 84 HD2 0.11 0.11 -0.47 -0.04 7.28 7.00 3i5jE1 PHE 84 HE2 0.06 0.02 -0.07 -0.04 7.38 7.35 3i5jE1 PHE 84 HZ 0.05 -0.04 -0.04 -0.04 7.32 7.25 3i5jE1 ALA 85 H -0.09 0.57 0.25 -0.55 8.40 8.58 3i5jE1 ALA 85 HA -0.01 0.10 0.84 -0.75 4.34 4.52 3i5jE1 ALA 85 HB3 -0.03 0.01 0.03 -0.04 1.41 1.38 3i5jE1 GLY 86 H -0.02 0.09 0.12 -0.55 8.43 8.07 3i5jE1 GLY 86 HA2 -0.88 0.01 0.31 -0.51 4.01 2.94 3i5jE1 GLY 86 HA3 -0.36 0.09 0.69 -0.51 4.01 3.92 3i5jE1 GLN 87 H -0.35 0.53 0.35 -0.55 8.47 8.45 3i5jE1 GLN 87 HA 0.03 0.08 0.77 -0.75 4.36 4.48 3i5jE1 GLN 87 HB2 -1.18 0.05 0.07 -0.04 2.15 1.04 3i5jE1 GLN 87 HB3 -0.19 0.01 0.11 -0.04 2.02 1.90 3i5jE1 GLN 87 HG2 -0.00 0.02 0.08 -0.04 2.40 2.45 3i5jE1 GLN 87 HG3 -0.07 -0.03 0.18 -0.04 2.39 2.43 3i5jE1 GLN 87 HE21 0.07 -0.01 0.02 -0.04 6.97 7.01 3i5jE1 GLN 87 HE22 0.02 0.04 0.04 -0.04 7.69 7.75 3i5jE1 ILE 88 H -0.00 0.15 0.18 -0.55 8.25 8.02 3i5jE1 ILE 88 HA -0.24 0.42 1.05 -0.75 4.18 4.66 3i5jE1 ILE 88 HB -0.68 0.06 -0.17 -0.04 1.89 1.06 3i5jE1 ILE 88 HG12 -0.37 -0.10 -0.19 -0.04 1.49 0.78 3i5jE1 ILE 88 HG13 -0.87 0.07 -0.09 -0.04 1.21 0.29 3i5jE1 ILE 88 HG23 -0.11 -0.02 0.03 -0.04 0.93 0.79 3i5jE1 ILE 88 HD13 -0.63 -0.01 -0.11 -0.04 0.88 0.10 3i5jE1 GLN 89 H -0.08 0.73 0.32 -0.55 8.47 8.89 3i5jE1 GLN 89 HA -0.04 0.14 0.13 -0.75 4.36 3.84 3i5jE1 GLN 89 HB2 -0.05 -0.02 -0.02 -0.04 2.15 2.02 3i5jE1 GLN 89 HB3 0.03 0.07 0.16 -0.04 2.02 2.24 3i5jE1 GLN 89 HG2 -0.06 0.07 0.08 -0.04 2.40 2.45 3i5jE1 GLN 89 HG3 -0.11 -0.07 -0.05 -0.04 2.39 2.12 3i5jE1 GLN 89 HE21 -0.16 -0.01 -0.05 -0.04 6.97 6.72 3i5jE1 GLN 89 HE22 -0.03 0.03 -0.00 -0.04 7.69 7.64 3i5jE1 ALA 90 H -0.08 0.25 0.12 -0.55 8.40 8.15 3i5jE1 ALA 90 HA -0.14 0.20 0.93 -0.75 4.34 4.58 3i5jE1 ALA 90 HB3 -0.13 0.01 -0.01 -0.04 1.41 1.25 3i5jE1 ASP 91 H -0.07 0.76 0.41 -0.55 8.40 8.95 3i5jE1 ASP 91 HA -0.04 0.18 0.31 -0.75 4.63 4.32 3i5jE1 ASP 91 HB2 -0.03 -0.14 0.29 -0.04 2.71 2.79 3i5jE1 ASP 91 HB3 -0.04 0.18 0.13 -0.04 2.70 2.93 3i5jE1 GLU 92 H -0.03 0.22 0.19 -0.55 8.60 8.44 3i5jE1 GLU 92 HA -0.04 0.04 0.36 -0.75 4.29 3.90 3i5jE1 GLU 92 HB2 -0.03 0.02 0.12 -0.04 2.09 2.17 3i5jE1 GLU 92 HB3 -0.03 0.04 0.13 -0.04 1.99 2.09 3i5jE1 GLU 92 HG2 -0.02 -0.03 0.15 -0.04 2.34 2.40 3i5jE1 GLU 92 HG3 -0.02 0.02 -0.05 -0.04 2.34 2.24 3i5jE1 ASP 93 H -0.03 0.00 -0.29 -0.55 8.40 7.54 3i5jE1 ASP 93 HA 0.00 0.19 0.85 -0.75 4.63 4.92 3i5jE1 ASP 93 HB2 -0.02 0.02 0.07 -0.04 2.71 2.74 3i5jE1 ASP 93 HB3 -0.01 0.02 0.06 -0.04 2.70 2.73 3i5jE1 GLN 94 H -0.03 0.16 0.01 -0.55 8.47 8.07 3i5jE1 GLN 94 HA -0.00 0.13 0.79 -0.75 4.36 4.52 3i5jE1 GLN 94 HB2 -0.03 0.15 -0.07 -0.04 2.15 2.16 3i5jE1 GLN 94 HB3 -0.01 0.02 -0.23 -0.04 2.02 1.76 3i5jE1 GLN 94 HG2 -0.04 -0.14 -0.20 -0.04 2.40 1.98 3i5jE1 GLN 94 HG3 -0.06 0.02 -0.35 -0.04 2.39 1.96 3i5jE1 GLN 94 HE21 -0.05 0.05 -0.12 -0.04 6.97 6.81 3i5jE1 GLN 94 HE22 -0.08 -0.01 -0.21 -0.04 7.69 7.36 3i5jE1 ILE 95 H -0.06 0.69 0.35 -0.55 8.25 8.68 3i5jE1 ILE 95 HA -0.20 0.18 0.91 -0.75 4.18 4.31 3i5jE1 ILE 95 HB -0.17 -0.03 0.02 -0.04 1.89 1.67 3i5jE1 ILE 95 HG12 -1.34 0.02 -0.27 -0.04 1.49 -0.14 3i5jE1 ILE 95 HG13 -0.58 0.06 -0.08 -0.04 1.21 0.57 3i5jE1 ILE 95 HG23 -0.09 0.01 0.05 -0.04 0.93 0.87 3i5jE1 ILE 95 HD13 -0.40 -0.01 -0.11 -0.04 0.88 0.33 3i5jE1 ARG 96 H -0.26 0.73 0.30 -0.55 8.46 8.67 3i5jE1 ARG 96 HA -0.12 0.23 0.94 -0.75 4.34 4.63 3i5jE1 ARG 96 HB2 -0.09 -0.05 0.01 -0.04 1.90 1.72 3i5jE1 ARG 96 HB3 -0.12 0.01 0.17 -0.04 1.80 1.81 3i5jE1 ARG 96 HG2 0.07 0.04 -0.40 -0.04 1.67 1.34 3i5jE1 ARG 96 HG3 -0.02 0.03 -0.10 -0.04 1.67 1.53 3i5jE1 ARG 96 HD2 -0.15 -0.03 -0.08 -0.04 3.22 2.93 3i5jE1 ARG 96 HD3 -0.29 -0.05 -0.09 -0.04 3.22 2.75 3i5jE1 PHE 97 H 0.07 0.78 0.29 -0.55 8.34 8.92 3i5jE1 PHE 97 HA -0.05 0.37 0.93 -0.75 4.62 5.11 3i5jE1 PHE 97 HB2 -0.05 -0.05 0.10 -0.04 3.15 3.11 3i5jE1 PHE 97 HB3 -0.10 0.14 0.10 -0.04 3.06 3.16 3i5jE1 PHE 97 HD2 -0.10 0.15 -0.12 -0.04 7.28 7.17 3i5jE1 PHE 97 HE2 -0.40 -0.01 -0.14 -0.04 7.38 6.79 3i5jE1 PHE 97 HZ -0.09 -0.02 -0.11 -0.04 7.32 7.06 3i5jE1 TYR 98 H -0.21 0.53 0.30 -0.55 8.29 8.36 3i5jE1 TYR 98 HA -0.07 0.29 0.84 -0.75 4.56 4.86 3i5jE1 TYR 98 HB2 0.02 0.12 0.09 -0.04 3.06 3.25 3i5jE1 TYR 98 HB3 -0.02 -0.02 -0.38 -0.04 2.98 2.52 3i5jE1 TYR 98 HD2 -0.00 0.11 -0.47 -0.04 7.15 6.74 3i5jE1 TYR 98 HE2 0.00 -0.01 -0.37 -0.04 6.85 6.43 3i5jE1 PHE 99 H 0.20 0.58 0.32 -0.55 8.34 8.88 3i5jE1 PHE 99 HA -0.11 0.07 1.16 -0.75 4.62 4.99 3i5jE1 PHE 99 HB2 0.06 0.09 0.19 -0.04 3.15 3.44 3i5jE1 PHE 99 HB3 0.03 -0.03 0.13 -0.04 3.06 3.15 3i5jE1 PHE 99 HD2 -0.01 -0.02 0.09 -0.04 7.28 7.30 3i5jE1 PHE 99 HE2 0.01 -0.06 -0.15 -0.04 7.38 7.13 3i5jE1 PHE 99 HZ 0.00 0.01 0.00 -0.04 7.32 7.30 3i5jE1 ASP 100 H 0.21 0.08 0.18 -0.55 8.40 8.32 3i5jE1 ASP 100 HA 0.22 0.17 0.77 -0.75 4.63 5.04 3i5jE1 ASP 100 HB2 0.10 -0.04 0.09 -0.04 2.71 2.82 3i5jE1 ASP 100 HB3 0.10 0.01 -0.00 -0.04 2.70 2.77 3i5jE1 LYS 101 H 0.06 0.02 0.04 -0.55 8.42 7.98 3i5jE1 LYS 101 HA 0.04 0.26 1.01 -0.75 4.32 4.88 3i5jE1 LYS 101 HB2 -0.08 -0.01 -0.07 -0.04 1.87 1.67 3i5jE1 LYS 101 HB3 -0.02 0.02 -0.02 -0.04 1.79 1.73 3i5jE1 LYS 101 HG2 0.01 0.07 -0.12 -0.04 1.46 1.38 3i5jE1 LYS 101 HG3 0.00 -0.09 -0.05 -0.04 1.46 1.28 3i5jE1 LYS 101 HD2 -0.04 0.01 -0.04 -0.04 1.69 1.57 3i5jE1 LYS 101 HD3 -0.01 0.03 -0.03 -0.04 1.68 1.62 3i5jE1 LYS 101 HE2 -0.01 -0.02 -0.01 -0.04 2.99 2.90 3i5jE1 LYS 101 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 3i5jE1 THR 102 H 0.01 0.21 0.08 -0.55 8.28 8.04 3i5jE1 THR 102 HA 0.04 0.16 0.81 -0.75 4.39 4.65 3i5jE1 THR 102 HB 0.02 -0.03 0.15 -0.04 4.32 4.42 3i5jE1 THR 102 HG23 0.03 0.01 -0.12 -0.04 1.22 1.09 3i5jE1 MET 103 H -0.02 0.23 -0.07 -0.55 8.47 8.07 3i5jE1 MET 103 HA -0.02 0.17 0.46 -0.75 4.52 4.38 3i5jE1 MET 103 HB2 -0.01 0.15 0.02 -0.04 2.15 2.28 3i5jE1 MET 103 HB3 0.16 0.01 0.03 -0.04 2.03 2.18 3i5jE1 MET 103 HG2 -0.05 -0.09 -0.21 -0.04 2.63 2.24 3i5jE1 MET 103 HG3 -0.10 0.09 -0.01 -0.04 2.56 2.49 3i5jE1 MET 103 HE3 0.01 0.02 -0.08 -0.04 2.10 2.01