============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -60.455 25.484 -78.489 -99.200 -91.000 PHE 16 1.000 -62.259 30.614 -84.457 -99.200 -91.000 TYR 17 0.840 -60.624 23.315 -87.732 -99.200 -91.000 PHE 32 1.000 -52.389 25.993 -75.193 -99.200 -91.000 PHE 38 1.000 -57.983 34.599 -85.863 -99.200 -91.000 PHE 39 1.000 -59.185 27.827 -91.841 -99.200 -91.000 HIS 59 0.900 -38.661 31.920 -81.883 -99.200 -91.000 TRP 60 1.040 -42.469 28.421 -80.925 -99.200 -91.000 TRP6 60 1.020 -41.242 27.125 -79.376 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1qP1 MET 1 HA -0.01 0.01 0.20 -0.75 4.52 3.98 3i1qP1 MET 1 HB2 -0.01 0.04 0.04 -0.04 2.15 2.19 3i1qP1 MET 1 HB3 -0.01 -0.09 0.07 -0.04 2.03 1.96 3i1qP1 MET 1 HG2 -0.02 -0.03 -0.39 -0.04 2.63 2.15 3i1qP1 MET 1 HG3 -0.01 0.10 -0.07 -0.04 2.56 2.54 3i1qP1 MET 1 HE3 -0.01 0.01 -0.01 -0.04 2.10 2.05 3i1qP1 VAL 2 H -0.02 0.20 0.02 -0.55 8.24 7.89 3i1qP1 VAL 2 HA -0.10 0.28 0.88 -0.75 4.13 4.43 3i1qP1 VAL 2 HB -0.32 -0.03 -0.04 -0.04 2.12 1.69 3i1qP1 VAL 2 HG13 -0.12 0.00 -0.13 -0.04 0.97 0.69 3i1qP1 VAL 2 HG23 0.01 -0.02 0.04 -0.04 0.95 0.95 3i1qP1 THR 3 H -0.08 0.32 0.23 -0.55 8.28 8.20 3i1qP1 THR 3 HA -0.06 0.01 0.66 -0.75 4.39 4.25 3i1qP1 THR 3 HB -0.04 0.07 -0.02 -0.04 4.32 4.29 3i1qP1 THR 3 HG23 -0.03 -0.06 -0.31 -0.04 1.22 0.78 3i1qP1 ILE 4 H -0.05 0.11 0.02 -0.55 8.25 7.78 3i1qP1 ILE 4 HA -0.08 0.62 0.99 -0.75 4.18 4.96 3i1qP1 ILE 4 HB -0.03 -0.13 0.08 -0.04 1.89 1.76 3i1qP1 ILE 4 HG12 -0.08 0.02 -0.14 -0.04 1.49 1.25 3i1qP1 ILE 4 HG13 -0.03 -0.01 -0.02 -0.04 1.21 1.10 3i1qP1 ILE 4 HG23 -0.04 -0.03 -0.28 -0.04 0.93 0.54 3i1qP1 ILE 4 HD13 0.03 0.00 0.01 -0.04 0.88 0.88 3i1qP1 ARG 5 H -0.03 0.61 0.33 -0.55 8.46 8.82 3i1qP1 ARG 5 HA -0.02 0.02 0.92 -0.75 4.34 4.50 3i1qP1 ARG 5 HB2 0.01 -0.04 0.09 -0.04 1.90 1.92 3i1qP1 ARG 5 HB3 -0.02 -0.02 -0.16 -0.04 1.80 1.56 3i1qP1 ARG 5 HG2 -0.02 0.04 -0.28 -0.04 1.67 1.37 3i1qP1 ARG 5 HG3 0.01 0.10 -0.19 -0.04 1.67 1.56 3i1qP1 ARG 5 HD2 0.01 -0.04 -0.08 -0.04 3.22 3.06 3i1qP1 ARG 5 HD3 -0.01 -0.06 -0.15 -0.04 3.22 2.95 3i1qP1 LEU 6 H 0.01 0.11 0.13 -0.55 8.37 8.07 3i1qP1 LEU 6 HA 0.10 0.08 0.52 -0.75 4.35 4.29 3i1qP1 LEU 6 HB2 -0.01 -0.04 0.13 -0.04 1.64 1.68 3i1qP1 LEU 6 HB3 0.21 0.02 -0.10 -0.04 1.64 1.73 3i1qP1 LEU 6 HG -0.02 0.01 -0.08 -0.04 1.64 1.51 3i1qP1 LEU 6 HD13 -0.04 0.01 -0.27 -0.04 0.93 0.59 3i1qP1 LEU 6 HD23 -0.28 0.01 -0.12 -0.04 0.89 0.46 3i1qP1 ALA 7 H 0.16 0.13 0.20 -0.55 8.40 8.34 3i1qP1 ALA 7 HA 0.08 0.13 0.86 -0.75 4.34 4.65 3i1qP1 ALA 7 HB3 0.09 0.06 0.01 -0.04 1.41 1.53 3i1qP1 ARG 8 H -0.04 0.17 0.05 -0.55 8.46 8.08 3i1qP1 ARG 8 HA -0.41 -0.05 0.38 -0.75 4.34 3.51 3i1qP1 ARG 8 HB2 -0.14 0.02 0.06 -0.04 1.90 1.79 3i1qP1 ARG 8 HB3 -0.15 0.06 0.07 -0.04 1.80 1.74 3i1qP1 ARG 8 HG2 -0.26 -0.08 -0.09 -0.04 1.67 1.20 3i1qP1 ARG 8 HG3 -0.78 -0.06 0.00 -0.04 1.67 0.79 3i1qP1 ARG 8 HD2 -0.06 0.03 -0.02 -0.04 3.22 3.14 3i1qP1 ARG 8 HD3 -0.09 0.04 -0.06 -0.04 3.22 3.06 3i1qP1 HIS 9 H -0.01 0.18 0.21 -0.55 8.41 8.25 3i1qP1 HIS 9 HA -0.01 0.17 0.82 -0.75 4.63 4.85 3i1qP1 HIS 9 HB2 0.15 0.21 0.08 -0.04 3.26 3.66 3i1qP1 HIS 9 HB3 0.04 -0.00 0.07 -0.04 3.20 3.26 3i1qP1 HIS 9 HD2 0.05 0.06 -0.24 -0.04 6.97 6.80 3i1qP1 HIS 9 HE1 0.05 0.00 -0.01 -0.04 7.75 7.75 3i1qP1 GLY 10 H -0.03 -0.30 0.14 -0.55 8.43 7.68 3i1qP1 GLY 10 HA2 0.07 0.12 0.17 -0.51 4.01 3.85 3i1qP1 GLY 10 HA3 0.02 -0.23 0.36 -0.51 4.01 3.65 3i1qP1 ALA 11 H -0.03 0.13 -0.04 -0.55 8.40 7.91 3i1qP1 ALA 11 HA -0.02 0.05 0.26 -0.75 4.34 3.87 3i1qP1 ALA 11 HB3 -0.02 0.11 0.04 -0.04 1.41 1.50 3i1qP1 LYS 12 H -0.01 0.17 0.08 -0.55 8.42 8.11 3i1qP1 LYS 12 HA -0.01 0.01 0.50 -0.75 4.32 4.06 3i1qP1 LYS 12 HB2 -0.01 0.01 0.13 -0.04 1.87 1.96 3i1qP1 LYS 12 HB3 -0.01 0.03 0.12 -0.04 1.79 1.90 3i1qP1 LYS 12 HG2 -0.00 0.03 -0.10 -0.04 1.46 1.35 3i1qP1 LYS 12 HG3 -0.00 -0.03 0.06 -0.04 1.46 1.44 3i1qP1 LYS 12 HD2 -0.00 0.01 0.00 -0.04 1.69 1.65 3i1qP1 LYS 12 HD3 -0.01 -0.00 0.02 -0.04 1.68 1.65 3i1qP1 LYS 12 HE2 -0.00 0.01 -0.03 -0.04 2.99 2.92 3i1qP1 LYS 12 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 3i1qP1 LYS 13 H -0.00 0.12 0.18 -0.55 8.42 8.17 3i1qP1 LYS 13 HA 0.01 -0.01 0.37 -0.75 4.32 3.93 3i1qP1 LYS 13 HB2 -0.00 0.31 -0.08 -0.04 1.87 2.06 3i1qP1 LYS 13 HB3 0.00 -0.00 0.06 -0.04 1.79 1.81 3i1qP1 LYS 13 HG2 -0.00 -0.10 -0.26 -0.04 1.46 1.06 3i1qP1 LYS 13 HG3 0.00 0.03 -0.08 -0.04 1.46 1.36 3i1qP1 LYS 13 HD2 0.01 0.03 0.05 -0.04 1.69 1.74 3i1qP1 LYS 13 HD3 0.01 -0.04 0.05 -0.04 1.68 1.66 3i1qP1 LYS 13 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.92 3i1qP1 LYS 13 HE3 0.00 0.02 -0.01 -0.04 2.99 2.96 3i1qP1 ARG 14 H -0.01 0.25 -0.96 -0.55 8.46 7.19 3i1qP1 ARG 14 HA 0.01 0.14 0.74 -0.75 4.34 4.48 3i1qP1 ARG 14 HB2 -0.01 0.02 -0.03 -0.04 1.90 1.84 3i1qP1 ARG 14 HB3 -0.00 0.00 0.11 -0.04 1.80 1.87 3i1qP1 ARG 14 HG2 0.01 -0.03 0.06 -0.04 1.67 1.66 3i1qP1 ARG 14 HG3 0.00 0.09 -0.19 -0.04 1.67 1.53 3i1qP1 ARG 14 HD2 -0.00 -0.01 -0.03 -0.04 3.22 3.14 3i1qP1 ARG 14 HD3 -0.01 0.00 -0.05 -0.04 3.22 3.13 3i1qP1 PRO 15 HA -0.06 -0.14 0.51 -0.51 4.44 4.24 3i1qP1 PRO 15 HB2 -0.16 -0.00 0.03 -0.04 2.28 2.11 3i1qP1 PRO 15 HB3 -0.13 0.01 0.11 -0.04 2.02 1.97 3i1qP1 PRO 15 HG2 0.08 0.04 -0.00 -0.04 2.03 2.11 3i1qP1 PRO 15 HG3 0.08 0.06 0.01 -0.04 2.03 2.14 3i1qP1 PRO 15 HD2 0.02 0.29 -0.20 -0.04 3.68 3.76 3i1qP1 PRO 15 HD3 0.00 0.06 -0.11 -0.04 3.65 3.56 3i1qP1 PHE 16 H -0.27 -0.08 0.12 -0.55 8.34 7.56 3i1qP1 PHE 16 HA -0.02 0.10 0.54 -0.75 4.62 4.48 3i1qP1 PHE 16 HB2 -0.07 0.28 0.07 -0.04 3.15 3.39 3i1qP1 PHE 16 HB3 -0.06 -0.05 -0.00 -0.04 3.06 2.91 3i1qP1 PHE 16 HD2 -0.04 -0.02 0.01 -0.04 7.28 7.19 3i1qP1 PHE 16 HE2 -0.13 -0.00 -0.02 -0.04 7.38 7.19 3i1qP1 PHE 16 HZ -0.49 -0.05 -0.04 -0.04 7.32 6.71 3i1qP1 TYR 17 H 0.16 0.36 0.16 -0.55 8.29 8.42 3i1qP1 TYR 17 HA 0.08 0.32 0.31 -0.75 4.56 4.52 3i1qP1 TYR 17 HB2 0.12 0.07 0.06 -0.04 3.06 3.28 3i1qP1 TYR 17 HB3 0.06 -0.21 0.01 -0.04 2.98 2.81 3i1qP1 TYR 17 HD2 0.00 0.11 -0.11 -0.04 7.15 7.11 3i1qP1 TYR 17 HE2 0.03 0.05 -0.04 -0.04 6.85 6.85 3i1qP1 GLN 18 H 0.21 -0.15 0.17 -0.55 8.47 8.15 3i1qP1 GLN 18 HA 0.11 0.07 0.82 -0.75 4.36 4.61 3i1qP1 GLN 18 HB2 0.19 0.11 -0.17 -0.04 2.15 2.24 3i1qP1 GLN 18 HB3 0.13 -0.04 0.17 -0.04 2.02 2.23 3i1qP1 GLN 18 HG2 -0.04 -0.05 0.00 -0.04 2.40 2.27 3i1qP1 GLN 18 HG3 0.03 0.18 0.08 -0.04 2.39 2.64 3i1qP1 GLN 18 HE21 0.19 -0.04 -0.04 -0.04 6.97 7.03 3i1qP1 GLN 18 HE22 0.08 -0.09 0.01 -0.04 7.69 7.64 3i1qP1 VAL 19 H 0.04 0.11 -0.08 -0.55 8.24 7.77 3i1qP1 VAL 19 HA 0.01 0.28 0.43 -0.75 4.13 4.09 3i1qP1 VAL 19 HB -0.03 -0.03 -0.11 -0.04 2.12 1.91 3i1qP1 VAL 19 HG13 -0.04 -0.03 -0.45 -0.04 0.97 0.41 3i1qP1 VAL 19 HG23 -0.03 -0.02 -0.26 -0.04 0.95 0.60 3i1qP1 VAL 20 H -0.02 0.18 0.34 -0.55 8.24 8.18 3i1qP1 VAL 20 HA -0.05 0.07 0.74 -0.75 4.13 4.14 3i1qP1 VAL 20 HB -0.12 0.05 -0.28 -0.04 2.12 1.72 3i1qP1 VAL 20 HG13 -0.01 0.07 -0.09 -0.04 0.97 0.90 3i1qP1 VAL 20 HG23 -0.13 0.12 -0.17 -0.04 0.95 0.72 3i1qP1 VAL 21 H -0.10 0.40 0.20 -0.55 8.24 8.19 3i1qP1 VAL 21 HA -0.22 0.22 0.76 -0.75 4.13 4.14 3i1qP1 VAL 21 HB -0.54 -0.04 0.14 -0.04 2.12 1.64 3i1qP1 VAL 21 HG13 -1.33 0.01 -0.22 -0.04 0.97 -0.60 3i1qP1 VAL 21 HG23 -0.33 -0.00 -0.06 -0.04 0.95 0.51 3i1qP1 ALA 22 H -0.15 0.80 0.28 -0.55 8.40 8.78 3i1qP1 ALA 22 HA -0.08 -0.01 0.76 -0.75 4.34 4.26 3i1qP1 ALA 22 HB3 0.04 0.06 -0.02 -0.04 1.41 1.45 3i1qP1 ASP 23 H -0.04 0.21 0.06 -0.55 8.40 8.07 3i1qP1 ASP 23 HA -0.06 0.20 0.78 -0.75 4.63 4.79 3i1qP1 ASP 23 HB2 -0.04 0.03 0.03 -0.04 2.71 2.68 3i1qP1 ASP 23 HB3 -0.03 -0.03 0.12 -0.04 2.70 2.71 3i1qP1 SER 24 H -0.04 0.82 0.37 -0.55 8.46 9.07 3i1qP1 SER 24 HA -0.02 -0.02 0.26 -0.75 4.49 3.96 3i1qP1 SER 24 HB2 -0.01 -0.05 0.04 -0.04 3.95 3.89 3i1qP1 SER 24 HB3 -0.02 -0.02 0.14 -0.04 3.93 3.98 3i1qP1 ARG 25 H -0.02 0.02 -0.45 -0.55 8.46 7.46 3i1qP1 ARG 25 HA -0.01 0.04 0.22 -0.75 4.34 3.84 3i1qP1 ARG 25 HB2 -0.01 -0.03 -0.02 -0.04 1.90 1.80 3i1qP1 ARG 25 HB3 -0.01 -0.02 0.03 -0.04 1.80 1.76 3i1qP1 ARG 25 HG2 -0.01 0.00 0.00 -0.04 1.67 1.63 3i1qP1 ARG 25 HG3 -0.01 -0.01 0.02 -0.04 1.67 1.63 3i1qP1 ARG 25 HD2 -0.01 -0.02 -0.01 -0.04 3.22 3.14 3i1qP1 ARG 25 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.18 3i1qP1 ASN 26 H -0.01 0.51 -0.22 -0.55 8.53 8.26 3i1qP1 ASN 26 HA -0.01 -0.01 0.66 -0.75 4.76 4.65 3i1qP1 ASN 26 HB2 -0.01 0.19 0.13 -0.04 2.88 3.16 3i1qP1 ASN 26 HB3 -0.00 -0.09 0.09 -0.04 2.79 2.75 3i1qP1 ASN 26 HD21 -0.02 -0.00 -0.02 -0.04 7.03 6.94 3i1qP1 ASN 26 HD22 -0.01 0.06 -0.00 -0.04 7.74 7.75 3i1qP1 ALA 27 H 0.00 -0.00 0.17 -0.55 8.40 8.02 3i1qP1 ALA 27 HA 0.01 0.15 0.38 -0.75 4.34 4.12 3i1qP1 ALA 27 HB3 0.01 -0.02 0.12 -0.04 1.41 1.47 3i1qP1 ARG 28 H 0.01 0.09 0.15 -0.55 8.46 8.16 3i1qP1 ARG 28 HA 0.03 0.17 0.24 -0.75 4.34 4.03 3i1qP1 ARG 28 HB2 0.02 0.03 0.15 -0.04 1.90 2.06 3i1qP1 ARG 28 HB3 0.00 -0.06 0.16 -0.04 1.80 1.86 3i1qP1 ARG 28 HG2 0.02 -0.02 -0.12 -0.04 1.67 1.51 3i1qP1 ARG 28 HG3 0.04 0.11 0.10 -0.04 1.67 1.88 3i1qP1 ARG 28 HD2 0.06 -0.04 0.08 -0.04 3.22 3.29 3i1qP1 ARG 28 HD3 0.02 0.03 0.06 -0.04 3.22 3.29 3i1qP1 ASN 29 H 0.00 0.04 -0.09 -0.55 8.53 7.93 3i1qP1 ASN 29 HA 0.04 0.20 0.67 -0.75 4.76 4.91 3i1qP1 ASN 29 HB2 -0.03 -0.03 0.02 -0.04 2.88 2.80 3i1qP1 ASN 29 HB3 -0.12 0.06 0.12 -0.04 2.79 2.81 3i1qP1 ASN 29 HD21 -0.08 -0.02 0.01 -0.04 7.03 6.90 3i1qP1 ASN 29 HD22 -0.06 -0.00 0.01 -0.04 7.74 7.65 3i1qP1 GLY 30 H 0.07 0.33 -0.81 -0.55 8.43 7.48 3i1qP1 GLY 30 HA2 0.04 0.07 0.21 -0.51 4.01 3.82 3i1qP1 GLY 30 HA3 0.03 -0.10 0.23 -0.51 4.01 3.65 3i1qP1 ARG 31 H -0.03 0.01 0.10 -0.55 8.46 7.98 3i1qP1 ARG 31 HA -0.38 0.09 0.49 -0.75 4.34 3.78 3i1qP1 ARG 31 HB2 -0.12 -0.02 0.12 -0.04 1.90 1.84 3i1qP1 ARG 31 HB3 -0.08 -0.05 0.10 -0.04 1.80 1.73 3i1qP1 ARG 31 HG2 -0.15 0.04 -0.11 -0.04 1.67 1.42 3i1qP1 ARG 31 HG3 -0.28 0.02 0.11 -0.04 1.67 1.48 3i1qP1 ARG 31 HD2 -0.09 0.03 0.00 -0.04 3.22 3.13 3i1qP1 ARG 31 HD3 -0.09 -0.02 0.02 -0.04 3.22 3.08 3i1qP1 PHE 32 H -0.83 0.22 0.22 -0.55 8.34 7.40 3i1qP1 PHE 32 HA -0.05 0.04 0.77 -0.75 4.62 4.62 3i1qP1 PHE 32 HB2 -0.03 -0.07 -0.03 -0.04 3.15 2.98 3i1qP1 PHE 32 HB3 -0.01 0.11 -0.22 -0.04 3.06 2.90 3i1qP1 PHE 32 HD2 0.03 0.11 -0.33 -0.04 7.28 7.04 3i1qP1 PHE 32 HE2 0.05 0.03 -0.08 -0.04 7.38 7.33 3i1qP1 PHE 32 HZ 0.03 -0.02 -0.05 -0.04 7.32 7.25 3i1qP1 ILE 33 H 0.07 1.08 0.54 -0.55 8.25 9.40 3i1qP1 ILE 33 HA 0.05 0.15 0.86 -0.75 4.18 4.48 3i1qP1 ILE 33 HB -0.40 0.03 -0.04 -0.04 1.89 1.44 3i1qP1 ILE 33 HG12 -0.11 -0.00 -0.21 -0.04 1.49 1.13 3i1qP1 ILE 33 HG13 -0.17 -0.09 -0.16 -0.04 1.21 0.75 3i1qP1 ILE 33 HG23 0.04 -0.01 -0.00 -0.04 0.93 0.92 3i1qP1 ILE 33 HD13 -0.47 -0.00 -0.26 -0.04 0.88 0.10 3i1qP1 GLU 34 H 0.12 0.24 0.21 -0.55 8.60 8.63 3i1qP1 GLU 34 HA 0.22 0.01 0.24 -0.75 4.29 4.01 3i1qP1 GLU 34 HB2 0.19 -0.02 0.20 -0.04 2.09 2.41 3i1qP1 GLU 34 HB3 0.27 0.36 0.34 -0.04 1.99 2.92 3i1qP1 GLU 34 HG2 0.32 -0.09 -0.16 -0.04 2.34 2.36 3i1qP1 GLU 34 HG3 0.18 0.05 -0.28 -0.04 2.34 2.25 3i1qP1 ARG 35 H 0.03 0.12 0.14 -0.55 8.46 8.20 3i1qP1 ARG 35 HA -0.12 0.14 0.64 -0.75 4.34 4.25 3i1qP1 ARG 35 HB2 -0.09 0.03 0.14 -0.04 1.90 1.94 3i1qP1 ARG 35 HB3 0.01 0.00 0.03 -0.04 1.80 1.80 3i1qP1 ARG 35 HG2 -0.02 -0.19 0.22 -0.04 1.67 1.63 3i1qP1 ARG 35 HG3 -0.10 0.08 0.06 -0.04 1.67 1.68 3i1qP1 ARG 35 HD2 0.07 0.05 -0.01 -0.04 3.22 3.28 3i1qP1 ARG 35 HD3 0.02 0.03 -0.01 -0.04 3.22 3.22 3i1qP1 VAL 36 H -0.01 0.21 0.34 -0.55 8.24 8.23 3i1qP1 VAL 36 HA 0.04 0.11 0.63 -0.75 4.13 4.15 3i1qP1 VAL 36 HB 0.06 0.09 -0.38 -0.04 2.12 1.84 3i1qP1 VAL 36 HG13 -0.01 0.05 -0.40 -0.04 0.97 0.58 3i1qP1 VAL 36 HG23 0.08 -0.04 0.01 -0.04 0.95 0.96 3i1qP1 GLY 37 H 0.01 0.07 0.27 -0.55 8.43 8.23 3i1qP1 GLY 37 HA2 -0.09 0.00 0.20 -0.51 4.01 3.61 3i1qP1 GLY 37 HA3 -0.15 0.21 0.85 -0.51 4.01 4.41 3i1qP1 PHE 38 H -0.63 0.31 0.18 -0.55 8.34 7.65 3i1qP1 PHE 38 HA -0.04 0.08 0.87 -0.75 4.62 4.77 3i1qP1 PHE 38 HB2 -0.31 0.05 0.08 -0.04 3.15 2.92 3i1qP1 PHE 38 HB3 0.06 0.07 -0.11 -0.04 3.06 3.05 3i1qP1 PHE 38 HD2 0.02 0.02 -0.24 -0.04 7.28 7.05 3i1qP1 PHE 38 HE2 0.07 0.05 -0.11 -0.04 7.38 7.35 3i1qP1 PHE 38 HZ 0.06 0.04 -0.03 -0.04 7.32 7.35 3i1qP1 PHE 39 H -0.17 0.31 -0.07 -0.55 8.34 7.85 3i1qP1 PHE 39 HA 0.03 0.19 0.66 -0.75 4.62 4.75 3i1qP1 PHE 39 HB2 -0.07 0.15 -0.09 -0.04 3.15 3.10 3i1qP1 PHE 39 HB3 -0.06 -0.17 -0.06 -0.04 3.06 2.73 3i1qP1 PHE 39 HD2 -0.12 -0.04 -0.05 -0.04 7.28 7.03 3i1qP1 PHE 39 HE2 -0.11 0.02 -0.10 -0.04 7.38 7.15 3i1qP1 PHE 39 HZ -0.04 0.05 -0.06 -0.04 7.32 7.22 3i1qP1 ASN 40 H -0.07 0.30 0.11 -0.55 8.53 8.32 3i1qP1 ASN 40 HA -0.28 0.07 0.68 -0.75 4.76 4.47 3i1qP1 ASN 40 HB2 0.18 -0.03 0.12 -0.04 2.88 3.11 3i1qP1 ASN 40 HB3 0.01 0.15 0.11 -0.04 2.79 3.01 3i1qP1 ASN 40 HD21 0.12 0.03 0.03 -0.04 7.03 7.18 3i1qP1 ASN 40 HD22 0.39 -0.00 0.03 -0.04 7.74 8.11 3i1qP1 PRO 41 HA -0.59 0.07 0.29 -0.51 4.44 3.70 3i1qP1 PRO 41 HB2 -0.00 0.05 -0.05 -0.04 2.28 2.23 3i1qP1 PRO 41 HB3 -0.00 -0.02 0.07 -0.04 2.02 2.03 3i1qP1 PRO 41 HG2 -0.02 0.06 -0.01 -0.04 2.03 2.01 3i1qP1 PRO 41 HG3 0.12 -0.08 -0.09 -0.04 2.03 1.94 3i1qP1 PRO 41 HD2 -0.11 0.11 0.28 -0.04 3.68 3.92 3i1qP1 PRO 41 HD3 -0.21 0.16 0.27 -0.04 3.65 3.83 3i1qP1 ILE 42 H -0.08 -0.01 -0.51 -0.55 8.25 7.09 3i1qP1 ILE 42 HA -0.01 0.23 0.92 -0.75 4.18 4.57 3i1qP1 ILE 42 HB 0.00 -0.32 0.20 -0.04 1.89 1.73 3i1qP1 ILE 42 HG12 -0.01 -0.05 -0.05 -0.04 1.49 1.34 3i1qP1 ILE 42 HG13 0.01 0.05 0.01 -0.04 1.21 1.24 3i1qP1 ILE 42 HG23 0.01 0.00 -0.03 -0.04 0.93 0.87 3i1qP1 ILE 42 HD13 0.01 0.04 -0.17 -0.04 0.88 0.72 3i1qP1 ALA 43 H 0.01 0.10 0.05 -0.55 8.40 8.01 3i1qP1 ALA 43 HA 0.02 -0.04 0.36 -0.75 4.34 3.92 3i1qP1 ALA 43 HB3 0.04 0.09 0.04 -0.04 1.41 1.53 3i1qP1 SER 44 H 0.01 0.23 -1.09 -0.55 8.46 7.06 3i1qP1 SER 44 HA 0.02 -0.03 0.24 -0.75 4.49 3.96 3i1qP1 SER 44 HB2 0.01 -0.06 0.03 -0.04 3.95 3.89 3i1qP1 SER 44 HB3 0.01 -0.08 -0.44 -0.04 3.93 3.39 3i1qP1 GLU 45 H 0.02 0.06 0.08 -0.55 8.60 8.21 3i1qP1 GLU 45 HA 0.02 0.09 0.51 -0.75 4.29 4.16 3i1qP1 GLU 45 HB2 0.02 -0.02 0.14 -0.04 2.09 2.19 3i1qP1 GLU 45 HB3 0.01 -0.04 0.22 -0.04 1.99 2.14 3i1qP1 GLU 45 HG2 0.02 0.04 -0.19 -0.04 2.34 2.17 3i1qP1 GLU 45 HG3 0.02 0.02 0.01 -0.04 2.34 2.34 3i1qP1 LYS 46 H 0.03 0.40 0.25 -0.55 8.42 8.54 3i1qP1 LYS 46 HA 0.02 0.02 0.46 -0.75 4.32 4.07 3i1qP1 LYS 46 HB2 0.02 -0.37 0.16 -0.04 1.87 1.64 3i1qP1 LYS 46 HB3 0.01 0.10 -0.08 -0.04 1.79 1.78 3i1qP1 LYS 46 HG2 0.01 -0.07 -0.09 -0.04 1.46 1.27 3i1qP1 LYS 46 HG3 0.02 -0.03 -0.74 -0.04 1.46 0.68 3i1qP1 LYS 46 HD2 0.03 0.12 -0.13 -0.04 1.69 1.67 3i1qP1 LYS 46 HD3 0.03 0.03 -0.57 -0.04 1.68 1.12 3i1qP1 LYS 46 HE2 0.02 -0.24 -0.01 -0.04 2.99 2.72 3i1qP1 LYS 46 HE3 0.02 -0.02 0.00 -0.04 2.99 2.94 3i1qP1 GLU 47 H 0.02 0.07 0.11 -0.55 8.60 8.25 3i1qP1 GLU 47 HA 0.03 0.02 0.30 -0.75 4.29 3.88 3i1qP1 GLU 47 HB2 0.02 -0.14 0.23 -0.04 2.09 2.16 3i1qP1 GLU 47 HB3 0.02 0.00 0.10 -0.04 1.99 2.07 3i1qP1 GLU 47 HG2 0.02 0.01 0.09 -0.04 2.34 2.42 3i1qP1 GLU 47 HG3 0.02 -0.01 0.17 -0.04 2.34 2.47 3i1qP1 GLU 48 H 0.04 0.03 0.07 -0.55 8.60 8.19 3i1qP1 GLU 48 HA 0.08 0.12 0.61 -0.75 4.29 4.35 3i1qP1 GLU 48 HB2 0.07 -0.02 0.06 -0.04 2.09 2.16 3i1qP1 GLU 48 HB3 0.07 0.03 0.02 -0.04 1.99 2.07 3i1qP1 GLU 48 HG2 0.17 0.01 -0.04 -0.04 2.34 2.44 3i1qP1 GLU 48 HG3 0.24 -0.11 -0.04 -0.04 2.34 2.39 3i1qP1 GLY 49 H 0.16 -0.03 0.03 -0.55 8.43 8.05 3i1qP1 GLY 49 HA2 0.10 0.20 0.72 -0.51 4.01 4.52 3i1qP1 GLY 49 HA3 0.10 0.10 0.23 -0.51 4.01 3.94 3i1qP1 THR 50 H 0.11 0.20 0.06 -0.55 8.28 8.10 3i1qP1 THR 50 HA 0.17 0.07 0.89 -0.75 4.39 4.77 3i1qP1 THR 50 HB 0.08 -0.00 0.10 -0.04 4.32 4.46 3i1qP1 THR 50 HG23 0.01 0.03 -0.05 -0.04 1.22 1.16 3i1qP1 ARG 51 H -0.76 0.05 0.10 -0.55 8.46 7.30 3i1qP1 ARG 51 HA -0.19 0.16 0.68 -0.75 4.34 4.24 3i1qP1 ARG 51 HB2 -0.35 0.00 0.09 -0.04 1.90 1.61 3i1qP1 ARG 51 HB3 -1.68 -0.11 0.11 -0.04 1.80 0.08 3i1qP1 ARG 51 HG2 -0.22 -0.05 0.00 -0.04 1.67 1.37 3i1qP1 ARG 51 HG3 -0.09 0.06 0.06 -0.04 1.67 1.66 3i1qP1 ARG 51 HD2 0.13 0.03 -0.02 -0.04 3.22 3.32 3i1qP1 ARG 51 HD3 -0.10 -0.06 -0.05 -0.04 3.22 2.97 3i1qP1 LEU 52 H -0.14 0.22 0.15 -0.55 8.37 8.05 3i1qP1 LEU 52 HA -0.13 0.11 0.51 -0.75 4.35 4.08 3i1qP1 LEU 52 HB2 -0.11 0.19 -0.30 -0.04 1.64 1.38 3i1qP1 LEU 52 HB3 -0.07 -0.02 0.05 -0.04 1.64 1.56 3i1qP1 LEU 52 HG -0.05 -0.08 0.00 -0.04 1.64 1.47 3i1qP1 LEU 52 HD13 -0.09 -0.00 0.00 -0.04 0.93 0.79 3i1qP1 LEU 52 HD23 -0.05 0.00 -0.10 -0.04 0.89 0.70 3i1qP1 ASP 53 H -0.04 0.46 0.16 -0.55 8.40 8.43 3i1qP1 ASP 53 HA -0.02 0.18 0.61 -0.75 4.63 4.65 3i1qP1 ASP 53 HB2 -0.00 0.03 0.07 -0.04 2.71 2.77 3i1qP1 ASP 53 HB3 0.02 0.02 0.20 -0.04 2.70 2.90 3i1qP1 LEU 54 H -0.02 0.46 -0.36 -0.55 8.37 7.91 3i1qP1 LEU 54 HA 0.01 -0.04 0.14 -0.75 4.35 3.71 3i1qP1 LEU 54 HB2 -0.01 0.05 0.10 -0.04 1.64 1.74 3i1qP1 LEU 54 HB3 0.00 0.03 -0.01 -0.04 1.64 1.62 3i1qP1 LEU 54 HG -0.02 -0.09 0.01 -0.04 1.64 1.51 3i1qP1 LEU 54 HD13 -0.03 -0.01 -0.03 -0.04 0.93 0.82 3i1qP1 LEU 54 HD23 -0.02 0.08 0.03 -0.04 0.89 0.94 3i1qP1 ASP 55 H 0.01 0.09 -0.20 -0.55 8.40 7.75 3i1qP1 ASP 55 HA 0.02 0.07 0.44 -0.75 4.63 4.39 3i1qP1 ASP 55 HB2 -0.01 0.03 0.04 -0.04 2.71 2.73 3i1qP1 ASP 55 HB3 -0.00 0.03 0.12 -0.04 2.70 2.81 3i1qP1 ARG 56 H 0.03 0.28 0.11 -0.55 8.46 8.34 3i1qP1 ARG 56 HA 0.07 0.05 0.39 -0.75 4.34 4.09 3i1qP1 ARG 56 HB2 0.10 0.03 0.11 -0.04 1.90 2.10 3i1qP1 ARG 56 HB3 0.17 0.01 0.04 -0.04 1.80 1.97 3i1qP1 ARG 56 HG2 0.00 -0.04 0.11 -0.04 1.67 1.70 3i1qP1 ARG 56 HG3 0.04 0.03 0.07 -0.04 1.67 1.77 3i1qP1 ARG 56 HD2 -0.14 -0.02 0.04 -0.04 3.22 3.06 3i1qP1 ARG 56 HD3 -0.08 0.02 0.02 -0.04 3.22 3.14 3i1qP1 ILE 57 H 0.08 0.21 -0.54 -0.55 8.25 7.46 3i1qP1 ILE 57 HA 0.17 -0.00 0.34 -0.75 4.18 3.94 3i1qP1 ILE 57 HB 0.04 0.19 0.06 -0.04 1.89 2.13 3i1qP1 ILE 57 HG12 0.05 -0.02 -0.08 -0.04 1.49 1.40 3i1qP1 ILE 57 HG13 0.05 -0.05 -0.20 -0.04 1.21 0.96 3i1qP1 ILE 57 HG23 0.04 0.00 -0.20 -0.04 0.93 0.73 3i1qP1 ILE 57 HD13 -0.01 0.00 -0.10 -0.04 0.88 0.73 3i1qP1 ALA 58 H 0.06 0.69 -0.01 -0.55 8.40 8.61 3i1qP1 ALA 58 HA 0.05 0.01 0.41 -0.75 4.34 4.06 3i1qP1 ALA 58 HB3 0.03 0.03 0.09 -0.04 1.41 1.52 3i1qP1 HIS 59 H 0.15 0.25 -0.66 -0.55 8.41 7.61 3i1qP1 HIS 59 HA -0.04 0.09 0.64 -0.75 4.63 4.56 3i1qP1 HIS 59 HB2 -0.08 -0.01 0.06 -0.04 3.26 3.19 3i1qP1 HIS 59 HB3 -0.07 0.15 0.27 -0.04 3.20 3.51 3i1qP1 HIS 59 HD2 -0.14 0.01 -0.01 -0.04 6.97 6.78 3i1qP1 HIS 59 HE1 -0.68 -0.00 -0.05 -0.04 7.75 6.98 3i1qP1 TRP 60 H 0.17 0.62 0.15 -0.55 7.97 8.36 3i1qP1 TRP 60 HA -0.29 0.03 0.46 -0.75 4.62 4.07 3i1qP1 TRP 60 HB2 -0.00 0.12 0.20 -0.04 3.23 3.51 3i1qP1 TRP 60 HB3 -0.04 -0.03 -0.01 -0.04 3.23 3.11 3i1qP1 TRP 60 HD1 0.08 0.01 -0.04 -0.04 7.22 7.23 3i1qP1 TRP 60 HE1 0.09 0.02 -0.07 -0.04 10.20 10.20 3i1qP1 TRP 60 HE3 -0.07 -0.02 0.02 -0.04 7.59 7.48 3i1qP1 TRP 60 HZ2 0.06 0.05 -0.05 -0.04 7.44 7.47 3i1qP1 TRP 60 HZ3 -0.02 0.03 -0.04 -0.04 7.13 7.07 3i1qP1 TRP 60 HH2 0.03 0.01 -0.03 -0.04 7.19 7.15 3i1qP1 VAL 61 H 0.14 0.59 -0.15 -0.55 8.24 8.27 3i1qP1 VAL 61 HA 0.08 -0.04 0.34 -0.75 4.13 3.76 3i1qP1 VAL 61 HB 0.04 0.05 0.04 -0.04 2.12 2.20 3i1qP1 VAL 61 HG13 0.02 0.02 -0.12 -0.04 0.97 0.85 3i1qP1 VAL 61 HG23 0.06 0.12 -0.02 -0.04 0.95 1.07 3i1qP1 GLY 62 H -0.01 0.28 -0.52 -0.55 8.43 7.64 3i1qP1 GLY 62 HA2 -0.01 -0.01 0.48 -0.51 4.01 3.96 3i1qP1 GLY 62 HA3 -0.04 0.02 0.37 -0.51 4.01 3.86 3i1qP1 GLN 63 H -0.16 0.46 -0.15 -0.55 8.47 8.07 3i1qP1 GLN 63 HA -0.08 0.02 0.59 -0.75 4.36 4.13 3i1qP1 GLN 63 HB2 -0.29 0.01 0.20 -0.04 2.15 2.04 3i1qP1 GLN 63 HB3 0.09 -0.05 0.03 -0.04 2.02 2.05 3i1qP1 GLN 63 HG2 -0.29 -0.07 0.03 -0.04 2.40 2.03 3i1qP1 GLN 63 HG3 -0.09 -0.01 0.10 -0.04 2.39 2.35 3i1qP1 GLN 63 HE21 0.00 -0.03 -0.03 -0.04 6.97 6.87 3i1qP1 GLN 63 HE22 -0.28 -0.03 -0.01 -0.04 7.69 7.32 3i1qP1 GLY 64 H 0.03 0.30 -0.63 -0.55 8.43 7.58 3i1qP1 GLY 64 HA2 0.02 0.04 0.27 -0.51 4.01 3.84 3i1qP1 GLY 64 HA3 0.04 0.07 0.80 -0.51 4.01 4.40 3i1qP1 ALA 65 H 0.10 0.25 0.10 -0.55 8.40 8.30 3i1qP1 ALA 65 HA 0.04 0.00 0.31 -0.75 4.34 3.94 3i1qP1 ALA 65 HB3 0.09 -0.03 -0.04 -0.04 1.41 1.39 3i1qP1 THR 66 H -0.01 0.21 0.13 -0.55 8.28 8.07 3i1qP1 THR 66 HA 0.00 0.28 0.86 -0.75 4.39 4.78 3i1qP1 THR 66 HB -0.01 -0.02 0.18 -0.04 4.32 4.43 3i1qP1 THR 66 HG23 -0.01 0.03 -0.19 -0.04 1.22 1.01 3i1qP1 ILE 67 H -0.02 0.21 0.11 -0.55 8.25 8.01 3i1qP1 ILE 67 HA -0.03 -0.01 0.61 -0.75 4.18 4.00 3i1qP1 ILE 67 HB -0.01 0.32 -0.22 -0.04 1.89 1.94 3i1qP1 ILE 67 HG12 -0.03 0.01 -0.07 -0.04 1.49 1.36 3i1qP1 ILE 67 HG13 -0.04 0.03 -0.04 -0.04 1.21 1.13 3i1qP1 ILE 67 HG23 -0.02 -0.01 -0.19 -0.04 0.93 0.67 3i1qP1 ILE 67 HD13 -0.02 0.00 0.05 -0.04 0.88 0.86 3i1qP1 SER 68 H -0.04 0.51 0.33 -0.55 8.46 8.72 3i1qP1 SER 68 HA -0.03 0.15 0.70 -0.75 4.49 4.55 3i1qP1 SER 68 HB2 -0.06 -0.13 0.25 -0.04 3.95 3.98 3i1qP1 SER 68 HB3 -0.05 -0.08 0.19 -0.04 3.93 3.96 3i1qP1 ASP 69 H -0.04 0.23 0.23 -0.55 8.40 8.27 3i1qP1 ASP 69 HA -0.04 0.15 0.43 -0.75 4.63 4.42 3i1qP1 ASP 69 HB2 -0.04 0.05 0.04 -0.04 2.71 2.72 3i1qP1 ASP 69 HB3 -0.03 0.10 0.13 -0.04 2.70 2.85 3i1qP1 ARG 70 H -0.08 0.01 -0.22 -0.55 8.46 7.61 3i1qP1 ARG 70 HA -0.12 0.26 0.81 -0.75 4.34 4.53 3i1qP1 ARG 70 HB2 -0.11 0.03 0.03 -0.04 1.90 1.82 3i1qP1 ARG 70 HB3 -0.15 -0.04 -0.01 -0.04 1.80 1.56 3i1qP1 ARG 70 HG2 -0.20 0.03 -0.01 -0.04 1.67 1.44 3i1qP1 ARG 70 HG3 -0.31 -0.01 -0.00 -0.04 1.67 1.32 3i1qP1 ARG 70 HD2 -0.14 0.01 0.12 -0.04 3.22 3.17 3i1qP1 ARG 70 HD3 -0.11 0.03 0.01 -0.04 3.22 3.10 3i1qP1 VAL 71 H -0.10 0.00 -0.22 -0.55 8.24 7.37 3i1qP1 VAL 71 HA -0.16 0.14 0.65 -0.75 4.13 4.00 3i1qP1 VAL 71 HB -0.06 0.07 0.15 -0.04 2.12 2.23 3i1qP1 VAL 71 HG13 -0.06 0.02 -0.18 -0.04 0.97 0.71 3i1qP1 VAL 71 HG23 -0.07 -0.01 -0.11 -0.04 0.95 0.72 3i1qP1 ALA 72 H -0.07 0.85 0.03 -0.55 8.40 8.68 3i1qP1 ALA 72 HA -0.05 0.03 0.35 -0.75 4.34 3.92 3i1qP1 ALA 72 HB3 -0.04 0.02 -0.01 -0.04 1.41 1.34 3i1qP1 ALA 73 H -0.09 0.16 -0.66 -0.55 8.40 7.26 3i1qP1 ALA 73 HA -0.07 0.06 0.34 -0.75 4.34 3.92 3i1qP1 ALA 73 HB3 -0.12 0.05 0.06 -0.04 1.41 1.37 3i1qP1 LEU 74 H -0.20 0.36 -0.16 -0.55 8.37 7.83 3i1qP1 LEU 74 HA -0.17 0.00 0.34 -0.75 4.35 3.77 3i1qP1 LEU 74 HB2 -0.18 0.04 0.14 -0.04 1.64 1.60 3i1qP1 LEU 74 HB3 -0.19 0.00 0.01 -0.04 1.64 1.42 3i1qP1 LEU 74 HG -0.39 0.41 0.25 -0.04 1.64 1.86 3i1qP1 LEU 74 HD13 -0.56 -0.04 -0.04 -0.04 0.93 0.25 3i1qP1 LEU 74 HD23 -0.66 -0.02 -0.02 -0.04 0.89 0.14 3i1qP1 ILE 75 H -0.09 0.76 -0.25 -0.55 8.25 8.11 3i1qP1 ILE 75 HA -0.06 -0.03 0.27 -0.75 4.18 3.61 3i1qP1 ILE 75 HB -0.05 0.10 0.11 -0.04 1.89 2.02 3i1qP1 ILE 75 HG12 -0.04 -0.06 -0.05 -0.04 1.49 1.29 3i1qP1 ILE 75 HG13 -0.06 0.09 -0.17 -0.04 1.21 1.02 3i1qP1 ILE 75 HG23 -0.02 -0.00 -0.15 -0.04 0.93 0.71 3i1qP1 ILE 75 HD13 -0.02 -0.02 -0.10 -0.04 0.88 0.69 3i1qP1 LYS 76 H -0.05 0.63 -0.06 -0.55 8.42 8.38 3i1qP1 LYS 76 HA -0.03 0.18 0.54 -0.75 4.32 4.26 3i1qP1 LYS 76 HB2 -0.03 -0.04 0.09 -0.04 1.87 1.84 3i1qP1 LYS 76 HB3 -0.04 0.01 0.06 -0.04 1.79 1.79 3i1qP1 LYS 76 HG2 -0.02 -0.06 0.04 -0.04 1.46 1.37 3i1qP1 LYS 76 HG3 -0.02 -0.02 0.16 -0.04 1.46 1.54 3i1qP1 LYS 76 HD2 -0.02 -0.08 0.02 -0.04 1.69 1.58 3i1qP1 LYS 76 HD3 -0.02 0.15 0.07 -0.04 1.68 1.84 3i1qP1 LYS 76 HE2 -0.02 0.01 -0.04 -0.04 2.99 2.90 3i1qP1 LYS 76 HE3 -0.02 -0.05 -0.01 -0.04 2.99 2.87 3i1qP1 GLU 77 H -0.06 0.33 -0.78 -0.55 8.60 7.55 3i1qP1 GLU 77 HA -0.03 0.06 0.84 -0.75 4.29 4.41 3i1qP1 GLU 77 HB2 -0.08 0.28 -0.10 -0.04 2.09 2.15 3i1qP1 GLU 77 HB3 -0.06 -0.01 0.03 -0.04 1.99 1.90 3i1qP1 GLU 77 HG2 -0.04 -0.02 -0.00 -0.04 2.34 2.24 3i1qP1 GLU 77 HG3 -0.06 -0.08 -0.09 -0.04 2.34 2.08 3i1qP1 VAL 78 H -0.05 0.78 0.14 -0.55 8.24 8.56 3i1qP1 VAL 78 HA -0.02 0.04 0.63 -0.75 4.13 4.03 3i1qP1 VAL 78 HB -0.04 -0.03 0.10 -0.04 2.12 2.12 3i1qP1 VAL 78 HG13 -0.04 0.02 0.01 -0.04 0.97 0.92 3i1qP1 VAL 78 HG23 -0.02 -0.03 0.10 -0.04 0.95 0.96 3i1qP1 ASN 79 H -0.02 0.21 -1.24 -0.55 8.53 6.94 3i1qP1 ASN 79 HA -0.01 0.03 0.18 -0.75 4.76 4.20 3i1qP1 ASN 79 HB2 -0.01 0.22 -0.00 -0.04 2.88 3.05 3i1qP1 ASN 79 HB3 -0.01 -0.15 0.12 -0.04 2.79 2.71 3i1qP1 ASN 79 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 3i1qP1 ASN 79 HD22 -0.00 0.03 -0.06 -0.04 7.74 7.66 3i1qP1 LYS 80 H -0.01 -0.10 0.19 -0.55 8.42 7.95 3i1qP1 LYS 80 HA -0.01 0.14 0.32 -0.75 4.32 4.01 3i1qP1 LYS 80 HB2 -0.01 0.36 0.23 -0.04 1.87 2.40 3i1qP1 LYS 80 HB3 -0.01 -0.14 -0.05 -0.04 1.79 1.56 3i1qP1 LYS 80 HG2 -0.00 -0.05 -0.21 -0.04 1.46 1.15 3i1qP1 LYS 80 HG3 -0.01 -0.04 0.03 -0.04 1.46 1.40 3i1qP1 LYS 80 HD2 -0.01 -0.01 -0.04 -0.04 1.69 1.59 3i1qP1 LYS 80 HD3 -0.00 -0.04 -0.05 -0.04 1.68 1.55 3i1qP1 LYS 80 HE2 -0.00 -0.03 -0.04 -0.04 2.99 2.87 3i1qP1 LYS 80 HE3 -0.00 -0.07 -0.02 -0.04 2.99 2.85 3i1qP1 ALA 81 H -0.01 0.10 0.14 -0.55 8.40 8.09 3i1qP1 ALA 81 HA -0.00 0.20 0.74 -0.75 4.34 4.52 3i1qP1 ALA 81 HB3 -0.00 0.00 0.09 -0.04 1.41 1.46 3i1qP1 ALA 82 H -0.00 0.08 -0.20 -0.55 8.40 7.73 3i1qP1 ALA 82 HA -0.00 0.14 0.15 -0.75 4.34 3.87 3i1qP1 ALA 82 HB3 -0.00 0.07 0.00 -0.04 1.41 1.45