============================================================================= 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. TRP 14 1.040 -3.251 3.236 -7.598 -99.200 -91.000 TRP6 14 1.020 -5.253 2.928 -8.792 -99.200 -91.000 TYR 22 0.840 -11.399 3.005 -8.780 -99.200 -91.000 PHE 26 1.000 -23.636 -0.918 -7.846 -99.200 -91.000 TRP 41 1.040 -1.003 -4.282 -9.651 -99.200 -91.000 TRP6 41 1.020 0.403 -3.828 -7.817 -99.200 -91.000 TRP 52 1.040 -0.295 1.432 -8.476 -99.200 -91.000 TRP6 52 1.020 -2.465 0.508 -8.557 -99.200 -91.000 TYR 63 0.840 -0.267 4.434 10.821 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l8yA2 GLY 1 HA2 0.01 0.00 0.20 -0.51 4.01 3.72 1l8yA2 GLY 1 HA3 0.01 -0.01 0.06 -0.51 4.01 3.57 1l8yA2 LYS 2 H 0.02 -0.00 -0.06 -0.55 8.42 7.82 1l8yA2 LYS 2 HA 0.02 -0.14 0.33 -0.75 4.32 3.78 1l8yA2 LYS 2 HB2 0.01 -0.03 -0.26 -0.04 1.87 1.56 1l8yA2 LYS 2 HB3 0.01 0.12 0.20 -0.04 1.79 2.07 1l8yA2 LYS 2 HG2 0.01 0.01 -0.02 -0.04 1.46 1.42 1l8yA2 LYS 2 HG3 0.02 0.03 -0.04 -0.04 1.46 1.42 1l8yA2 LYS 2 HD2 0.02 -0.07 0.02 -0.04 1.69 1.61 1l8yA2 LYS 2 HD3 0.02 0.02 -0.02 -0.04 1.68 1.66 1l8yA2 LYS 2 HE2 0.02 0.06 -0.04 -0.04 2.99 2.99 1l8yA2 LYS 2 HE3 0.03 -0.09 0.03 -0.04 2.99 2.92 1l8yA2 LEU 3 H 0.03 -0.13 0.01 -0.55 8.37 7.73 1l8yA2 LEU 3 HA 0.01 0.18 0.63 -0.75 4.35 4.42 1l8yA2 LEU 3 HB2 0.02 -0.05 -0.05 -0.04 1.64 1.53 1l8yA2 LEU 3 HB3 0.01 -0.01 0.01 -0.04 1.64 1.61 1l8yA2 LEU 3 HG 0.01 0.47 -0.93 -0.04 1.64 1.15 1l8yA2 LEU 3 HD13 0.02 -0.03 -0.32 -0.04 0.93 0.55 1l8yA2 LEU 3 HD23 0.01 -0.02 -0.08 -0.04 0.89 0.77 1l8yA2 PRO 4 HA 0.07 0.11 0.37 -0.51 4.44 4.48 1l8yA2 PRO 4 HB2 0.16 -0.10 0.33 -0.04 2.28 2.63 1l8yA2 PRO 4 HB3 0.21 0.08 0.14 -0.04 2.02 2.40 1l8yA2 PRO 4 HG2 0.06 -0.06 -0.00 -0.04 2.03 1.98 1l8yA2 PRO 4 HG3 0.06 0.14 0.05 -0.04 2.03 2.24 1l8yA2 PRO 4 HD2 0.05 -0.18 0.24 -0.04 3.68 3.75 1l8yA2 PRO 4 HD3 0.03 0.28 0.10 -0.04 3.65 4.03 1l8yA2 GLU 5 H 0.12 0.05 0.15 -0.55 8.60 8.37 1l8yA2 GLU 5 HA 0.14 -0.09 0.19 -0.75 4.29 3.79 1l8yA2 GLU 5 HB2 0.05 -0.09 0.02 -0.04 2.09 2.03 1l8yA2 GLU 5 HB3 0.02 0.07 -0.16 -0.04 1.99 1.88 1l8yA2 GLU 5 HG2 0.01 0.15 -0.00 -0.04 2.34 2.45 1l8yA2 GLU 5 HG3 0.04 -0.09 -0.14 -0.04 2.34 2.11 1l8yA2 SER 6 H -0.47 -0.10 -0.16 -0.55 8.46 7.18 1l8yA2 SER 6 HA -0.32 0.15 0.47 -0.75 4.49 4.04 1l8yA2 SER 6 HB2 -2.74 -0.08 0.11 -0.04 3.95 1.20 1l8yA2 SER 6 HB3 -0.75 -0.06 0.00 -0.04 3.93 3.08 1l8yA2 PRO 7 HA -0.04 0.00 0.28 -0.51 4.44 4.17 1l8yA2 PRO 7 HB2 0.04 0.02 -0.01 -0.04 2.28 2.29 1l8yA2 PRO 7 HB3 0.04 -0.07 0.17 -0.04 2.02 2.11 1l8yA2 PRO 7 HG2 0.13 -0.01 -0.30 -0.04 2.03 1.80 1l8yA2 PRO 7 HG3 0.07 0.08 -0.04 -0.04 2.03 2.09 1l8yA2 PRO 7 HD2 0.06 0.00 -0.06 -0.04 3.68 3.63 1l8yA2 PRO 7 HD3 -0.26 0.10 0.09 -0.04 3.65 3.55 1l8yA2 LYS 8 H 0.02 -0.03 0.09 -0.55 8.42 7.95 1l8yA2 LYS 8 HA 0.02 0.24 0.46 -0.75 4.32 4.30 1l8yA2 LYS 8 HB2 -0.01 0.24 -0.27 -0.04 1.87 1.78 1l8yA2 LYS 8 HB3 0.02 -0.25 0.03 -0.04 1.79 1.55 1l8yA2 LYS 8 HG2 -0.00 -0.01 0.02 -0.04 1.46 1.43 1l8yA2 LYS 8 HG3 0.02 -0.11 0.11 -0.04 1.46 1.43 1l8yA2 LYS 8 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1l8yA2 LYS 8 HD3 0.01 0.07 0.17 -0.04 1.68 1.89 1l8yA2 LYS 8 HE2 -0.02 0.05 0.04 -0.04 2.99 3.02 1l8yA2 LYS 8 HE3 -0.03 0.34 -0.02 -0.04 2.99 3.24 1l8yA2 ARG 9 H 0.06 0.18 -0.07 -0.55 8.46 8.07 1l8yA2 ARG 9 HA 0.11 -0.06 0.46 -0.75 4.34 4.10 1l8yA2 ARG 9 HB2 0.16 -0.14 0.24 -0.04 1.90 2.12 1l8yA2 ARG 9 HB3 0.12 0.10 0.04 -0.04 1.80 2.02 1l8yA2 ARG 9 HG2 0.07 -0.12 -0.81 -0.04 1.67 0.77 1l8yA2 ARG 9 HG3 0.09 0.07 -0.12 -0.04 1.67 1.67 1l8yA2 ARG 9 HD2 0.07 -0.01 -0.06 -0.04 3.22 3.18 1l8yA2 ARG 9 HD3 0.06 -0.02 -0.18 -0.04 3.22 3.04 1l8yA2 ALA 10 H 0.18 0.22 0.35 -0.55 8.40 8.60 1l8yA2 ALA 10 HA 0.54 0.09 0.11 -0.75 4.34 4.32 1l8yA2 ALA 10 HB3 0.26 0.04 0.13 -0.04 1.41 1.79 1l8yA2 GLU 11 H 0.02 0.21 0.12 -0.55 8.60 8.41 1l8yA2 GLU 11 HA 0.08 0.03 0.33 -0.75 4.29 3.97 1l8yA2 GLU 11 HB2 -0.04 0.03 0.15 -0.04 2.09 2.19 1l8yA2 GLU 11 HB3 -0.01 0.07 -0.06 -0.04 1.99 1.95 1l8yA2 GLU 11 HG2 -0.03 0.00 0.06 -0.04 2.34 2.33 1l8yA2 GLU 11 HG3 -0.10 -0.02 0.07 -0.04 2.34 2.25 1l8yA2 GLU 12 H 0.08 0.11 -0.99 -0.55 8.60 7.25 1l8yA2 GLU 12 HA 0.01 0.16 0.50 -0.75 4.29 4.20 1l8yA2 GLU 12 HB2 0.03 -0.10 -0.13 -0.04 2.09 1.85 1l8yA2 GLU 12 HB3 0.02 -0.03 -0.03 -0.04 1.99 1.91 1l8yA2 GLU 12 HG2 -0.03 -0.01 -0.12 -0.04 2.34 2.14 1l8yA2 GLU 12 HG3 -0.03 0.04 -0.10 -0.04 2.34 2.20 1l8yA2 ILE 13 H 0.08 0.23 -0.07 -0.55 8.25 7.94 1l8yA2 ILE 13 HA -0.03 0.03 0.33 -0.75 4.18 3.77 1l8yA2 ILE 13 HB 0.10 0.22 0.35 -0.04 1.89 2.52 1l8yA2 ILE 13 HG12 0.04 -0.15 -0.22 -0.04 1.49 1.12 1l8yA2 ILE 13 HG13 -0.03 0.04 -0.03 -0.04 1.21 1.15 1l8yA2 ILE 13 HG23 0.07 -0.03 -0.02 -0.04 0.93 0.91 1l8yA2 ILE 13 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.75 1l8yA2 TRP 14 H 0.16 0.43 -0.11 -0.55 7.97 7.91 1l8yA2 TRP 14 HA -0.46 0.12 0.49 -0.75 4.62 4.01 1l8yA2 TRP 14 HB2 -0.52 0.08 0.09 -0.04 3.23 2.84 1l8yA2 TRP 14 HB3 -0.52 -0.02 -0.07 -0.04 3.23 2.58 1l8yA2 TRP 14 HD1 -1.48 0.00 -0.02 -0.04 7.22 5.68 1l8yA2 TRP 14 HE1 -0.55 0.02 -0.04 -0.04 10.20 9.59 1l8yA2 TRP 14 HE3 -0.31 -0.05 -0.23 -0.04 7.59 6.96 1l8yA2 TRP 14 HZ2 0.09 0.02 -0.05 -0.04 7.44 7.46 1l8yA2 TRP 14 HZ3 0.07 -0.04 -0.07 -0.04 7.13 7.04 1l8yA2 TRP 14 HH2 0.25 0.03 -0.05 -0.04 7.19 7.38 1l8yA2 GLN 15 H 0.14 0.26 -0.22 -0.55 8.47 8.10 1l8yA2 GLN 15 HA 0.05 -0.06 0.39 -0.75 4.36 3.98 1l8yA2 GLN 15 HB2 0.07 0.01 0.25 -0.04 2.15 2.44 1l8yA2 GLN 15 HB3 0.01 0.07 0.29 -0.04 2.02 2.34 1l8yA2 GLN 15 HG2 -0.01 -0.06 -0.15 -0.04 2.40 2.14 1l8yA2 GLN 15 HG3 0.04 -0.07 0.02 -0.04 2.39 2.34 1l8yA2 GLN 15 HE21 0.02 -0.01 0.07 -0.04 6.97 7.01 1l8yA2 GLN 15 HE22 -0.00 -0.00 -0.00 -0.04 7.69 7.64 1l8yA2 GLN 16 H -0.05 0.43 -0.03 -0.55 8.47 8.27 1l8yA2 GLN 16 HA -0.09 -0.06 0.29 -0.75 4.36 3.74 1l8yA2 GLN 16 HB2 -0.09 0.13 -0.02 -0.04 2.15 2.13 1l8yA2 GLN 16 HB3 -0.08 -0.03 0.02 -0.04 2.02 1.89 1l8yA2 GLN 16 HG2 -0.04 0.19 0.16 -0.04 2.40 2.66 1l8yA2 GLN 16 HG3 -0.05 -0.03 -0.01 -0.04 2.39 2.26 1l8yA2 GLN 16 HE21 -0.03 0.05 0.06 -0.04 6.97 7.02 1l8yA2 GLN 16 HE22 -0.03 -0.02 -0.04 -0.04 7.69 7.56 1l8yA2 SER 17 H -0.25 0.16 -0.86 -0.55 8.46 6.96 1l8yA2 SER 17 HA -0.28 -0.00 0.46 -0.75 4.49 3.92 1l8yA2 SER 17 HB2 -0.64 0.04 0.40 -0.04 3.95 3.71 1l8yA2 SER 17 HB3 -0.74 -0.11 0.02 -0.04 3.93 3.06 1l8yA2 VAL 18 H -0.55 0.69 0.12 -0.55 8.24 7.96 1l8yA2 VAL 18 HA -0.56 0.17 0.91 -0.75 4.13 3.90 1l8yA2 VAL 18 HB -2.35 -0.08 -0.04 -0.04 2.12 -0.39 1l8yA2 VAL 18 HG13 -1.58 0.03 -0.08 -0.04 0.97 -0.71 1l8yA2 VAL 18 HG23 -0.41 0.07 0.03 -0.04 0.95 0.60 1l8yA2 ILE 19 H -0.33 0.56 0.27 -0.55 8.25 8.20 1l8yA2 ILE 19 HA -0.01 -0.09 0.30 -0.75 4.18 3.64 1l8yA2 ILE 19 HB -0.04 -0.02 0.02 -0.04 1.89 1.82 1l8yA2 ILE 19 HG12 0.00 0.03 -0.20 -0.04 1.49 1.28 1l8yA2 ILE 19 HG13 0.05 -0.14 0.01 -0.04 1.21 1.09 1l8yA2 ILE 19 HG23 -0.08 -0.04 -0.32 -0.04 0.93 0.45 1l8yA2 ILE 19 HD13 0.02 0.01 -0.07 -0.04 0.88 0.80 1l8yA2 GLY 20 H -0.13 0.33 -0.63 -0.55 8.43 7.45 1l8yA2 GLY 20 HA2 -0.03 0.01 0.39 -0.51 4.01 3.87 1l8yA2 GLY 20 HA3 -0.06 0.17 0.26 -0.51 4.01 3.86 1l8yA2 ASP 21 H -0.07 0.47 -0.01 -0.55 8.40 8.24 1l8yA2 ASP 21 HA 0.04 0.10 0.58 -0.75 4.63 4.60 1l8yA2 ASP 21 HB2 -0.01 0.04 0.12 -0.04 2.71 2.81 1l8yA2 ASP 21 HB3 0.08 0.06 0.11 -0.04 2.70 2.91 1l8yA2 TYR 22 H 0.17 0.68 -0.22 -0.55 8.29 8.36 1l8yA2 TYR 22 HA 0.04 0.12 0.43 -0.75 4.56 4.40 1l8yA2 TYR 22 HB2 0.03 -0.02 -0.10 -0.04 3.06 2.93 1l8yA2 TYR 22 HB3 0.07 -0.12 -0.10 -0.04 2.98 2.78 1l8yA2 TYR 22 HD2 0.07 -0.03 -0.14 -0.04 7.15 7.01 1l8yA2 TYR 22 HE2 0.18 0.03 -0.21 -0.04 6.85 6.81 1l8yA2 LEU 23 H 0.12 0.86 -0.10 -0.55 8.37 8.70 1l8yA2 LEU 23 HA 0.09 -0.21 0.65 -0.75 4.35 4.13 1l8yA2 LEU 23 HB2 0.04 0.45 0.20 -0.04 1.64 2.29 1l8yA2 LEU 23 HB3 0.02 -0.00 0.04 -0.04 1.64 1.65 1l8yA2 LEU 23 HG 0.08 -0.07 0.00 -0.04 1.64 1.61 1l8yA2 LEU 23 HD13 0.02 0.04 -0.04 -0.04 0.93 0.90 1l8yA2 LEU 23 HD23 0.02 -0.05 0.12 -0.04 0.89 0.94 1l8yA2 ALA 24 H 0.06 0.23 -0.43 -0.55 8.40 7.72 1l8yA2 ALA 24 HA 0.01 0.05 0.48 -0.75 4.34 4.13 1l8yA2 ALA 24 HB3 0.02 0.00 0.17 -0.04 1.41 1.56 1l8yA2 ARG 25 H 0.08 0.11 -0.55 -0.55 8.46 7.54 1l8yA2 ARG 25 HA 0.05 0.14 0.53 -0.75 4.34 4.31 1l8yA2 ARG 25 HB2 0.05 -0.01 0.00 -0.04 1.90 1.90 1l8yA2 ARG 25 HB3 0.05 0.11 0.10 -0.04 1.80 2.02 1l8yA2 ARG 25 HG2 0.11 -0.03 0.09 -0.04 1.67 1.80 1l8yA2 ARG 25 HG3 0.09 -0.05 -0.01 -0.04 1.67 1.66 1l8yA2 ARG 25 HD2 0.02 0.09 0.17 -0.04 3.22 3.46 1l8yA2 ARG 25 HD3 -0.02 -0.04 0.14 -0.04 3.22 3.27 1l8yA2 PHE 26 H 0.16 0.02 -0.08 -0.55 8.34 7.89 1l8yA2 PHE 26 HA 0.00 0.28 0.87 -0.75 4.62 5.02 1l8yA2 PHE 26 HB2 -0.00 0.03 -0.03 -0.04 3.15 3.11 1l8yA2 PHE 26 HB3 0.01 -0.13 0.00 -0.04 3.06 2.89 1l8yA2 PHE 26 HD2 0.01 -0.06 -0.05 -0.04 7.28 7.13 1l8yA2 PHE 26 HE2 0.00 -0.01 -0.04 -0.04 7.38 7.29 1l8yA2 PHE 26 HZ 0.00 -0.02 -0.01 -0.04 7.32 7.26 1l8yA2 LYS 27 H -0.01 0.08 -0.14 -0.55 8.42 7.79 1l8yA2 LYS 27 HA -0.10 0.14 0.48 -0.75 4.32 4.08 1l8yA2 LYS 27 HB2 -0.14 0.02 -0.35 -0.04 1.87 1.36 1l8yA2 LYS 27 HB3 -0.33 0.12 0.41 -0.04 1.79 1.96 1l8yA2 LYS 27 HG2 -0.12 -0.01 0.02 -0.04 1.46 1.31 1l8yA2 LYS 27 HG3 -0.11 -0.06 -0.01 -0.04 1.46 1.25 1l8yA2 LYS 27 HD2 -0.06 0.03 -0.03 -0.04 1.69 1.58 1l8yA2 LYS 27 HD3 -0.05 -0.03 -0.00 -0.04 1.68 1.55 1l8yA2 LYS 27 HE2 -0.04 -0.06 0.03 -0.04 2.99 2.88 1l8yA2 LYS 27 HE3 -0.05 0.01 0.01 -0.04 2.99 2.93 1l8yA2 ASN 28 H -0.06 0.23 0.27 -0.55 8.53 8.42 1l8yA2 ASN 28 HA -0.03 -0.01 0.37 -0.75 4.76 4.33 1l8yA2 ASN 28 HB2 -0.13 0.03 -0.20 -0.04 2.88 2.54 1l8yA2 ASN 28 HB3 -0.18 0.20 0.40 -0.04 2.79 3.16 1l8yA2 ASN 28 HD21 -0.04 0.00 0.05 -0.04 7.03 7.00 1l8yA2 ASN 28 HD22 -0.01 0.00 0.05 -0.04 7.74 7.74 1l8yA2 ASP 29 H 0.05 0.10 0.02 -0.55 8.40 8.01 1l8yA2 ASP 29 HA 0.38 0.18 0.34 -0.75 4.63 4.78 1l8yA2 ASP 29 HB2 0.25 -0.12 0.13 -0.04 2.71 2.92 1l8yA2 ASP 29 HB3 0.15 0.17 -0.03 -0.04 2.70 2.95 1l8yA2 ARG 30 H 0.08 0.05 -0.57 -0.55 8.46 7.46 1l8yA2 ARG 30 HA 0.10 0.01 0.26 -0.75 4.34 3.95 1l8yA2 ARG 30 HB2 0.04 0.03 0.04 -0.04 1.90 1.97 1l8yA2 ARG 30 HB3 0.05 0.09 -0.01 -0.04 1.80 1.89 1l8yA2 ARG 30 HG2 0.03 0.07 -0.05 -0.04 1.67 1.68 1l8yA2 ARG 30 HG3 0.05 0.03 -0.30 -0.04 1.67 1.40 1l8yA2 ARG 30 HD2 0.07 -0.15 0.01 -0.04 3.22 3.11 1l8yA2 ARG 30 HD3 0.04 0.03 -0.02 -0.04 3.22 3.23 1l8yA2 VAL 31 H 0.08 0.25 -0.33 -0.55 8.24 7.69 1l8yA2 VAL 31 HA 0.05 0.03 0.38 -0.75 4.13 3.84 1l8yA2 VAL 31 HB 0.07 0.02 0.09 -0.04 2.12 2.26 1l8yA2 VAL 31 HG13 0.04 0.00 -0.00 -0.04 0.97 0.97 1l8yA2 VAL 31 HG23 0.06 0.03 0.06 -0.04 0.95 1.06 1l8yA2 LYS 32 H 0.09 0.63 0.03 -0.55 8.42 8.62 1l8yA2 LYS 32 HA 0.04 0.07 0.62 -0.75 4.32 4.30 1l8yA2 LYS 32 HB2 0.06 0.08 0.14 -0.04 1.87 2.11 1l8yA2 LYS 32 HB3 0.01 -0.03 0.03 -0.04 1.79 1.75 1l8yA2 LYS 32 HG2 0.01 -0.01 -0.00 -0.04 1.46 1.41 1l8yA2 LYS 32 HG3 -0.01 0.03 0.04 -0.04 1.46 1.49 1l8yA2 LYS 32 HD2 -0.04 -0.01 0.02 -0.04 1.69 1.62 1l8yA2 LYS 32 HD3 -0.03 -0.01 0.02 -0.04 1.68 1.63 1l8yA2 LYS 32 HE2 -0.11 0.01 0.01 -0.04 2.99 2.85 1l8yA2 LYS 32 HE3 -0.12 0.02 0.00 -0.04 2.99 2.85 1l8yA2 ALA 33 H 0.12 0.42 -0.38 -0.55 8.40 8.02 1l8yA2 ALA 33 HA 0.29 0.05 0.32 -0.75 4.34 4.24 1l8yA2 ALA 33 HB3 0.26 -0.01 -0.15 -0.04 1.41 1.48 1l8yA2 LEU 34 H 0.12 0.98 -0.10 -0.55 8.37 8.83 1l8yA2 LEU 34 HA 0.12 0.01 0.39 -0.75 4.35 4.12 1l8yA2 LEU 34 HB2 0.06 0.12 0.08 -0.04 1.64 1.87 1l8yA2 LEU 34 HB3 0.05 0.07 -0.00 -0.04 1.64 1.72 1l8yA2 LEU 34 HG 0.03 -0.03 0.05 -0.04 1.64 1.64 1l8yA2 LEU 34 HD13 0.01 0.01 -0.01 -0.04 0.93 0.90 1l8yA2 LEU 34 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.83 1l8yA2 LYS 35 H 0.09 0.31 -0.43 -0.55 8.42 7.84 1l8yA2 LYS 35 HA 0.05 0.04 0.65 -0.75 4.32 4.30 1l8yA2 LYS 35 HB2 0.05 0.11 0.23 -0.04 1.87 2.22 1l8yA2 LYS 35 HB3 0.04 -0.02 0.06 -0.04 1.79 1.83 1l8yA2 LYS 35 HG2 0.04 0.28 0.16 -0.04 1.46 1.90 1l8yA2 LYS 35 HG3 0.02 0.00 0.05 -0.04 1.46 1.50 1l8yA2 LYS 35 HD2 0.02 -0.02 0.00 -0.04 1.69 1.65 1l8yA2 LYS 35 HD3 0.03 -0.14 -0.35 -0.04 1.68 1.18 1l8yA2 LYS 35 HE2 0.02 0.07 0.02 -0.04 2.99 3.06 1l8yA2 LYS 35 HE3 0.01 0.02 0.01 -0.04 2.99 2.99 1l8yA2 ALA 36 H 0.11 0.71 0.12 -0.55 8.40 8.79 1l8yA2 ALA 36 HA 0.12 -0.00 0.34 -0.75 4.34 4.04 1l8yA2 ALA 36 HB3 0.01 0.02 0.07 -0.04 1.41 1.48 1l8yA2 MET 37 H 0.32 0.21 -0.90 -0.55 8.47 7.56 1l8yA2 MET 37 HA 0.57 0.08 0.54 -0.75 4.52 4.96 1l8yA2 MET 37 HB2 0.50 0.07 0.03 -0.04 2.15 2.71 1l8yA2 MET 37 HB3 0.29 0.03 0.09 -0.04 2.03 2.39 1l8yA2 MET 37 HG2 0.67 -0.02 -0.16 -0.04 2.63 3.08 1l8yA2 MET 37 HG3 0.76 -0.02 -0.13 -0.04 2.56 3.13 1l8yA2 MET 37 HE3 0.35 -0.01 -0.09 -0.04 2.10 2.30 1l8yA2 GLU 38 H 0.12 0.65 0.04 -0.55 8.60 8.86 1l8yA2 GLU 38 HA -0.27 -0.02 0.46 -0.75 4.29 3.70 1l8yA2 GLU 38 HB2 -0.07 0.09 0.24 -0.04 2.09 2.30 1l8yA2 GLU 38 HB3 -0.02 -0.08 0.29 -0.04 1.99 2.14 1l8yA2 GLU 38 HG2 -0.09 -0.00 -0.00 -0.04 2.34 2.21 1l8yA2 GLU 38 HG3 -0.11 -0.05 -0.15 -0.04 2.34 1.99 1l8yA2 MET 39 H 0.05 0.62 0.15 -0.55 8.47 8.74 1l8yA2 MET 39 HA 0.04 0.01 0.40 -0.75 4.52 4.22 1l8yA2 MET 39 HB2 0.05 0.21 0.06 -0.04 2.15 2.43 1l8yA2 MET 39 HB3 0.04 0.02 -0.04 -0.04 2.03 2.01 1l8yA2 MET 39 HG2 0.02 -0.00 0.00 -0.04 2.63 2.61 1l8yA2 MET 39 HG3 0.02 -0.02 0.04 -0.04 2.56 2.56 1l8yA2 MET 39 HE3 0.02 -0.01 0.00 -0.04 2.10 2.07 1l8yA2 THR 40 H 0.08 0.32 -0.21 -0.55 8.28 7.92 1l8yA2 THR 40 HA 0.03 -0.00 0.29 -0.75 4.39 3.95 1l8yA2 THR 40 HB 0.14 0.15 0.08 -0.04 4.32 4.65 1l8yA2 THR 40 HG23 0.20 -0.03 -0.03 -0.04 1.22 1.32 1l8yA2 TRP 41 H -0.06 0.32 -0.83 -0.55 7.97 6.85 1l8yA2 TRP 41 HA -1.06 0.01 0.51 -0.75 4.62 3.32 1l8yA2 TRP 41 HB2 -3.70 -0.09 0.03 -0.04 3.23 -0.57 1l8yA2 TRP 41 HB3 -1.00 0.34 0.21 -0.04 3.23 2.74 1l8yA2 TRP 41 HD1 -0.35 0.11 0.06 -0.04 7.22 6.99 1l8yA2 TRP 41 HE1 -0.22 -0.01 -0.04 -0.04 10.20 9.88 1l8yA2 TRP 41 HE3 -1.24 0.04 -0.06 -0.04 7.59 6.28 1l8yA2 TRP 41 HZ2 -0.14 0.03 -0.03 -0.04 7.44 7.26 1l8yA2 TRP 41 HZ3 0.09 -0.06 0.05 -0.04 7.13 7.17 1l8yA2 TRP 41 HH2 -0.05 -0.01 -0.04 -0.04 7.19 7.05 1l8yA2 ASN 42 H 0.17 0.61 0.15 -0.55 8.53 8.91 1l8yA2 ASN 42 HA -0.39 0.03 0.73 -0.75 4.76 4.37 1l8yA2 ASN 42 HB2 0.02 -0.05 0.11 -0.04 2.88 2.93 1l8yA2 ASN 42 HB3 0.34 -0.01 0.12 -0.04 2.79 3.19 1l8yA2 ASN 42 HD21 0.09 -0.04 -0.04 -0.04 7.03 7.00 1l8yA2 ASN 42 HD22 0.04 -0.09 -0.06 -0.04 7.74 7.58 1l8yA2 ASN 43 H -0.06 0.95 0.04 -0.55 8.53 8.92 1l8yA2 ASN 43 HA -0.05 0.05 0.42 -0.75 4.76 4.42 1l8yA2 ASN 43 HB2 -0.02 0.05 -0.12 -0.04 2.88 2.76 1l8yA2 ASN 43 HB3 -0.02 0.00 0.00 -0.04 2.79 2.74 1l8yA2 ASN 43 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 1l8yA2 ASN 43 HD22 -0.01 0.02 0.05 -0.04 7.74 7.75 1l8yA2 MET 44 H -0.22 0.12 -0.91 -0.55 8.47 6.91 1l8yA2 MET 44 HA -0.10 0.20 0.87 -0.75 4.52 4.74 1l8yA2 MET 44 HB2 -0.08 0.09 0.03 -0.04 2.15 2.15 1l8yA2 MET 44 HB3 -0.27 0.08 0.13 -0.04 2.03 1.94 1l8yA2 MET 44 HG2 -0.12 -0.16 0.05 -0.04 2.63 2.36 1l8yA2 MET 44 HG3 -0.11 -0.05 0.24 -0.04 2.56 2.60 1l8yA2 MET 44 HE3 -0.01 -0.01 0.05 -0.04 2.10 2.08 1l8yA2 GLU 45 H -0.25 0.30 -0.26 -0.55 8.60 7.85 1l8yA2 GLU 45 HA -0.25 0.11 0.39 -0.75 4.29 3.78 1l8yA2 GLU 45 HB2 -0.12 0.09 -0.39 -0.04 2.09 1.62 1l8yA2 GLU 45 HB3 -0.14 -0.05 0.26 -0.04 1.99 2.01 1l8yA2 GLU 45 HG2 -0.11 -0.10 0.15 -0.04 2.34 2.23 1l8yA2 GLU 45 HG3 -0.13 0.06 0.13 -0.04 2.34 2.36 1l8yA2 LYS 46 H -0.19 0.19 0.19 -0.55 8.42 8.06 1l8yA2 LYS 46 HA -0.30 -0.08 0.35 -0.75 4.32 3.54 1l8yA2 LYS 46 HB2 -0.13 0.02 0.17 -0.04 1.87 1.89 1l8yA2 LYS 46 HB3 -0.12 0.06 0.05 -0.04 1.79 1.74 1l8yA2 LYS 46 HG2 -0.14 -0.08 0.10 -0.04 1.46 1.31 1l8yA2 LYS 46 HG3 -0.10 0.02 0.06 -0.04 1.46 1.39 1l8yA2 LYS 46 HD2 -0.07 0.03 -0.09 -0.04 1.69 1.51 1l8yA2 LYS 46 HD3 -0.06 0.01 -0.05 -0.04 1.68 1.53 1l8yA2 LYS 46 HE2 -0.04 0.01 -0.00 -0.04 2.99 2.91 1l8yA2 LYS 46 HE3 -0.06 -0.01 0.02 -0.04 2.99 2.90 1l8yA2 LYS 47 H -0.18 0.18 -0.53 -0.55 8.42 7.34 1l8yA2 LYS 47 HA -0.09 0.01 0.34 -0.75 4.32 3.84 1l8yA2 LYS 47 HB2 -0.11 0.17 0.16 -0.04 1.87 2.06 1l8yA2 LYS 47 HB3 -0.09 -0.01 0.05 -0.04 1.79 1.70 1l8yA2 LYS 47 HG2 -0.02 0.01 0.02 -0.04 1.46 1.43 1l8yA2 LYS 47 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.41 1l8yA2 LYS 47 HD2 -0.05 -0.07 0.01 -0.04 1.69 1.54 1l8yA2 LYS 47 HD3 -0.04 0.04 0.04 -0.04 1.68 1.67 1l8yA2 LYS 47 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1l8yA2 LYS 47 HE3 -0.01 -0.01 0.00 -0.04 2.99 2.93 1l8yA2 GLU 48 H -0.30 0.28 -0.16 -0.55 8.60 7.87 1l8yA2 GLU 48 HA 0.01 0.08 0.53 -0.75 4.29 4.15 1l8yA2 GLU 48 HB2 -0.55 0.14 0.25 -0.04 2.09 1.88 1l8yA2 GLU 48 HB3 -1.17 -0.05 0.05 -0.04 1.99 0.78 1l8yA2 GLU 48 HG2 0.23 -0.03 -0.01 -0.04 2.34 2.49 1l8yA2 GLU 48 HG3 -0.03 0.03 0.05 -0.04 2.34 2.35 1l8yA2 LYS 49 H -1.18 0.48 0.07 -0.55 8.42 7.23 1l8yA2 LYS 49 HA -3.47 -0.01 0.31 -0.75 4.32 0.40 1l8yA2 LYS 49 HB2 -0.96 -0.14 0.00 -0.04 1.87 0.74 1l8yA2 LYS 49 HB3 -1.89 -0.03 -0.02 -0.04 1.79 -0.20 1l8yA2 LYS 49 HG2 -3.26 -0.02 -0.18 -0.04 1.46 -2.04 1l8yA2 LYS 49 HG3 -1.10 0.25 0.05 -0.04 1.46 0.61 1l8yA2 LYS 49 HD2 -0.51 -0.04 -0.04 -0.04 1.69 1.06 1l8yA2 LYS 49 HD3 -0.56 -0.03 -0.07 -0.04 1.68 0.97 1l8yA2 LYS 49 HE2 -0.45 -0.12 -0.11 -0.04 2.99 2.27 1l8yA2 LYS 49 HE3 -0.24 -0.02 -0.02 -0.04 2.99 2.67 1l8yA2 LEU 50 H -0.51 0.19 -0.07 -0.55 8.37 7.43 1l8yA2 LEU 50 HA -0.11 -0.04 0.39 -0.75 4.35 3.84 1l8yA2 LEU 50 HB2 -0.18 0.30 0.21 -0.04 1.64 1.93 1l8yA2 LEU 50 HB3 -0.07 0.03 -0.05 -0.04 1.64 1.51 1l8yA2 LEU 50 HG -0.07 0.02 0.05 -0.04 1.64 1.60 1l8yA2 LEU 50 HD13 -0.02 -0.01 0.06 -0.04 0.93 0.92 1l8yA2 LEU 50 HD23 -0.14 -0.03 0.05 -0.04 0.89 0.73 1l8yA2 MET 51 H -0.10 0.39 -0.41 -0.55 8.47 7.79 1l8yA2 MET 51 HA 0.09 -0.03 0.51 -0.75 4.52 4.34 1l8yA2 MET 51 HB2 0.20 0.16 0.20 -0.04 2.15 2.67 1l8yA2 MET 51 HB3 0.15 -0.11 0.11 -0.04 2.03 2.13 1l8yA2 MET 51 HG2 -0.02 0.06 0.14 -0.04 2.63 2.77 1l8yA2 MET 51 HG3 0.04 0.02 0.15 -0.04 2.56 2.73 1l8yA2 MET 51 HE3 0.06 -0.01 0.02 -0.04 2.10 2.13 1l8yA2 TRP 52 H 0.29 0.76 -0.06 -0.55 7.97 8.41 1l8yA2 TRP 52 HA 0.24 0.03 0.45 -0.75 4.62 4.58 1l8yA2 TRP 52 HB2 0.50 0.16 0.16 -0.04 3.23 4.01 1l8yA2 TRP 52 HB3 0.39 -0.09 0.08 -0.04 3.23 3.57 1l8yA2 TRP 52 HD1 0.05 0.04 -0.01 -0.04 7.22 7.26 1l8yA2 TRP 52 HE1 -0.15 0.01 -0.03 -0.04 10.20 9.99 1l8yA2 TRP 52 HE3 0.18 -0.08 -0.13 -0.04 7.59 7.52 1l8yA2 TRP 52 HZ2 -1.38 0.03 -0.12 -0.04 7.44 5.93 1l8yA2 TRP 52 HZ3 -0.26 -0.05 -0.16 -0.04 7.13 6.62 1l8yA2 TRP 52 HH2 -1.55 0.17 0.04 -0.04 7.19 5.81 1l8yA2 ILE 53 H 0.33 0.47 -0.29 -0.55 8.25 8.22 1l8yA2 ILE 53 HA 0.26 -0.23 0.08 -0.75 4.18 3.54 1l8yA2 ILE 53 HB 0.13 0.31 0.24 -0.04 1.89 2.53 1l8yA2 ILE 53 HG12 0.28 -0.11 0.07 -0.04 1.49 1.69 1l8yA2 ILE 53 HG13 0.41 0.12 0.09 -0.04 1.21 1.78 1l8yA2 ILE 53 HG23 0.12 -0.02 -0.08 -0.04 0.93 0.91 1l8yA2 ILE 53 HD13 0.10 0.01 -0.04 -0.04 0.88 0.91 1l8yA2 LYS 54 H 0.13 0.50 0.01 -0.55 8.42 8.51 1l8yA2 LYS 54 HA 0.08 -0.03 0.33 -0.75 4.32 3.95 1l8yA2 LYS 54 HB2 0.07 0.11 0.17 -0.04 1.87 2.19 1l8yA2 LYS 54 HB3 0.08 0.11 -0.00 -0.04 1.79 1.93 1l8yA2 LYS 54 HG2 0.05 -0.02 0.03 -0.04 1.46 1.49 1l8yA2 LYS 54 HG3 0.05 -0.02 0.04 -0.04 1.46 1.48 1l8yA2 LYS 54 HD2 0.04 0.03 0.01 -0.04 1.69 1.73 1l8yA2 LYS 54 HD3 0.04 0.01 -0.01 -0.04 1.68 1.68 1l8yA2 LYS 54 HE2 0.03 -0.02 -0.00 -0.04 2.99 2.96 1l8yA2 LYS 54 HE3 0.02 0.01 -0.01 -0.04 2.99 2.98 1l8yA2 LYS 55 H 0.16 0.40 -0.70 -0.55 8.42 7.73 1l8yA2 LYS 55 HA 0.07 0.07 0.46 -0.75 4.32 4.17 1l8yA2 LYS 55 HB2 0.15 0.21 0.19 -0.04 1.87 2.38 1l8yA2 LYS 55 HB3 0.11 0.01 0.20 -0.04 1.79 2.07 1l8yA2 LYS 55 HG2 0.01 -0.03 0.00 -0.04 1.46 1.40 1l8yA2 LYS 55 HG3 0.04 -0.03 0.09 -0.04 1.46 1.52 1l8yA2 LYS 55 HD2 0.11 0.08 -0.00 -0.04 1.69 1.84 1l8yA2 LYS 55 HD3 0.01 -0.01 -0.02 -0.04 1.68 1.61 1l8yA2 LYS 55 HE2 0.00 -0.01 -0.00 -0.04 2.99 2.94 1l8yA2 LYS 55 HE3 0.05 -0.01 0.00 -0.04 2.99 2.99 1l8yA2 ALA 56 H 0.12 0.62 0.18 -0.55 8.40 8.78 1l8yA2 ALA 56 HA 0.06 0.15 0.78 -0.75 4.34 4.58 1l8yA2 ALA 56 HB3 0.07 0.10 0.30 -0.04 1.41 1.84 1l8yA2 ALA 57 H 0.10 0.74 0.02 -0.55 8.40 8.72 1l8yA2 ALA 57 HA 0.06 0.01 0.49 -0.75 4.34 4.15 1l8yA2 ALA 57 HB3 0.07 0.04 -0.21 -0.04 1.41 1.27 1l8yA2 GLU 58 H 0.06 0.41 -0.39 -0.55 8.60 8.13 1l8yA2 GLU 58 HA 0.04 0.07 0.58 -0.75 4.29 4.23 1l8yA2 GLU 58 HB2 0.04 -0.07 0.13 -0.04 2.09 2.15 1l8yA2 GLU 58 HB3 0.05 0.29 0.28 -0.04 1.99 2.57 1l8yA2 GLU 58 HG2 0.03 -0.02 0.02 -0.04 2.34 2.32 1l8yA2 GLU 58 HG3 0.03 0.01 -0.22 -0.04 2.34 2.12 1l8yA2 ASP 59 H 0.05 0.02 -0.46 -0.55 8.40 7.46 1l8yA2 ASP 59 HA 0.05 0.12 0.56 -0.75 4.63 4.60 1l8yA2 ASP 59 HB2 0.05 0.24 0.34 -0.04 2.71 3.30 1l8yA2 ASP 59 HB3 0.06 -0.05 0.16 -0.04 2.70 2.82 1l8yA2 GLN 60 H 0.06 1.04 0.09 -0.55 8.47 9.12 1l8yA2 GLN 60 HA 0.11 -0.04 0.32 -0.75 4.36 4.00 1l8yA2 GLN 60 HB2 0.06 -0.02 -0.06 -0.04 2.15 2.10 1l8yA2 GLN 60 HB3 0.05 -0.05 -0.00 -0.04 2.02 1.98 1l8yA2 GLN 60 HG2 0.05 -0.12 0.06 -0.04 2.40 2.35 1l8yA2 GLN 60 HG3 0.06 0.02 -0.02 -0.04 2.39 2.41 1l8yA2 GLN 60 HE21 0.04 0.00 -0.09 -0.04 6.97 6.88 1l8yA2 GLN 60 HE22 0.04 -0.03 -0.08 -0.04 7.69 7.58 1l8yA2 LYS 61 H 0.05 0.24 -0.99 -0.55 8.42 7.16 1l8yA2 LYS 61 HA 0.04 0.01 0.30 -0.75 4.32 3.92 1l8yA2 LYS 61 HB2 0.03 0.33 0.00 -0.04 1.87 2.19 1l8yA2 LYS 61 HB3 0.02 0.00 -0.07 -0.04 1.79 1.71 1l8yA2 LYS 61 HG2 0.03 -0.03 0.04 -0.04 1.46 1.45 1l8yA2 LYS 61 HG3 0.02 0.04 0.05 -0.04 1.46 1.53 1l8yA2 LYS 61 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.65 1l8yA2 LYS 61 HD3 0.02 -0.03 0.03 -0.04 1.68 1.65 1l8yA2 LYS 61 HE2 0.01 0.02 0.01 -0.04 2.99 2.99 1l8yA2 LYS 61 HE3 0.01 -0.02 0.00 -0.04 2.99 2.95 1l8yA2 ARG 62 H 0.05 0.81 -0.21 -0.55 8.46 8.56 1l8yA2 ARG 62 HA -0.03 0.11 0.60 -0.75 4.34 4.27 1l8yA2 ARG 62 HB2 0.04 0.15 0.16 -0.04 1.90 2.21 1l8yA2 ARG 62 HB3 -0.08 -0.03 0.03 -0.04 1.80 1.68 1l8yA2 ARG 62 HG2 -0.01 -0.01 0.02 -0.04 1.67 1.63 1l8yA2 ARG 62 HG3 0.01 0.05 0.09 -0.04 1.67 1.77 1l8yA2 ARG 62 HD2 -0.02 0.00 0.03 -0.04 3.22 3.19 1l8yA2 ARG 62 HD3 -0.02 -0.01 0.03 -0.04 3.22 3.18 1l8yA2 TYR 63 H 0.15 0.31 -0.11 -0.55 8.29 8.08 1l8yA2 TYR 63 HA 0.00 0.20 0.83 -0.75 4.56 4.84 1l8yA2 TYR 63 HB2 0.01 0.07 0.12 -0.04 3.06 3.21 1l8yA2 TYR 63 HB3 0.01 -0.20 0.17 -0.04 2.98 2.92 1l8yA2 TYR 63 HD2 0.00 -0.05 -0.02 -0.04 7.15 7.05 1l8yA2 TYR 63 HE2 -0.00 0.04 -0.01 -0.04 6.85 6.83 1l8yA2 GLU 64 H 0.07 0.35 -0.27 -0.55 8.60 8.21 1l8yA2 GLU 64 HA 0.07 0.00 0.73 -0.75 4.29 4.34 1l8yA2 GLU 64 HB2 0.06 0.13 -0.13 -0.04 2.09 2.11 1l8yA2 GLU 64 HB3 0.04 0.10 -0.02 -0.04 1.99 2.07 1l8yA2 GLU 64 HG2 0.03 -0.10 0.10 -0.04 2.34 2.33 1l8yA2 GLU 64 HG3 0.04 -0.00 0.00 -0.04 2.34 2.34 1l8yA2 ARG 65 H 0.01 0.23 -0.28 -0.55 8.46 7.87 1l8yA2 ARG 65 HA 0.01 0.10 0.40 -0.75 4.34 4.08 1l8yA2 ARG 65 HB2 -0.01 0.01 0.11 -0.04 1.90 1.97 1l8yA2 ARG 65 HB3 -0.02 0.12 0.13 -0.04 1.80 1.99 1l8yA2 ARG 65 HG2 -0.05 0.05 -0.09 -0.04 1.67 1.54 1l8yA2 ARG 65 HG3 -0.02 -0.00 -0.28 -0.04 1.67 1.33 1l8yA2 ARG 65 HD2 -0.03 0.01 0.04 -0.04 3.22 3.20 1l8yA2 ARG 65 HD3 -0.04 -0.01 -0.01 -0.04 3.22 3.12 1l8yA2 GLU 66 H 0.02 0.03 -0.76 -0.55 8.60 7.35 1l8yA2 GLU 66 HA 0.00 0.17 0.45 -0.75 4.29 4.16 1l8yA2 GLU 66 HB2 0.08 -0.23 0.24 -0.04 2.09 2.14 1l8yA2 GLU 66 HB3 0.04 0.07 0.06 -0.04 1.99 2.13 1l8yA2 GLU 66 HG2 0.04 -0.01 0.01 -0.04 2.34 2.34 1l8yA2 GLU 66 HG3 0.05 0.01 0.08 -0.04 2.34 2.44 1l8yA2 LEU 67 H 0.05 0.12 0.10 -0.55 8.37 8.09 1l8yA2 LEU 67 HA 0.03 0.18 0.40 -0.75 4.35 4.20 1l8yA2 LEU 67 HB2 0.03 0.04 0.11 -0.04 1.64 1.78 1l8yA2 LEU 67 HB3 0.03 -0.25 0.23 -0.04 1.64 1.61 1l8yA2 LEU 67 HG 0.06 -0.05 0.30 -0.04 1.64 1.90 1l8yA2 LEU 67 HD13 0.04 0.08 0.18 -0.04 0.93 1.19 1l8yA2 LEU 67 HD23 0.04 0.02 -0.07 -0.04 0.89 0.84 1l8yA2 SER 68 H 0.03 0.30 -0.07 -0.55 8.46 8.17 1l8yA2 SER 68 HA 0.01 0.02 0.36 -0.75 4.49 4.13 1l8yA2 SER 68 HB2 0.02 -0.06 0.10 -0.04 3.95 3.97 1l8yA2 SER 68 HB3 0.02 0.27 0.08 -0.04 3.93 4.26 1l8yA2 GLU 69 H 0.01 0.19 -0.84 -0.55 8.60 7.41 1l8yA2 GLU 69 HA 0.00 0.02 0.36 -0.75 4.29 3.92 1l8yA2 GLU 69 HB2 0.00 0.30 0.28 -0.04 2.09 2.64 1l8yA2 GLU 69 HB3 0.00 -0.09 0.01 -0.04 1.99 1.87 1l8yA2 GLU 69 HG2 0.00 -0.11 0.11 -0.04 2.34 2.30 1l8yA2 GLU 69 HG3 -0.01 -0.03 0.13 -0.04 2.34 2.39 1l8yA2 MET 70 H 0.01 0.51 -0.36 -0.55 8.47 8.08 1l8yA2 MET 70 HA 0.01 0.05 0.48 -0.75 4.52 4.30 1l8yA2 MET 70 HB2 0.01 0.15 0.20 -0.04 2.15 2.47 1l8yA2 MET 70 HB3 0.01 -0.01 0.05 -0.04 2.03 2.04 1l8yA2 MET 70 HG2 0.01 -0.05 -0.00 -0.04 2.63 2.55 1l8yA2 MET 70 HG3 0.01 -0.06 0.06 -0.04 2.56 2.53 1l8yA2 MET 70 HE3 0.01 -0.03 -0.02 -0.04 2.10 2.02 1l8yA2 ARG 71 H 0.01 0.30 -0.31 -0.55 8.46 7.91 1l8yA2 ARG 71 HA 0.01 0.15 0.76 -0.75 4.34 4.50 1l8yA2 ARG 71 HB2 0.01 0.04 0.15 -0.04 1.90 2.05 1l8yA2 ARG 71 HB3 0.01 -0.04 0.18 -0.04 1.80 1.90 1l8yA2 ARG 71 HG2 0.01 -0.02 -0.04 -0.04 1.67 1.58 1l8yA2 ARG 71 HG3 0.01 -0.07 -0.00 -0.04 1.67 1.57 1l8yA2 ARG 71 HD2 0.01 -0.01 -0.06 -0.04 3.22 3.12 1l8yA2 ARG 71 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1l8yA2 ALA 72 H 0.01 0.29 -0.79 -0.55 8.40 7.36 1l8yA2 ALA 72 HA 0.00 0.12 0.69 -0.75 4.34 4.40 1l8yA2 ALA 72 HB3 0.00 0.02 0.04 -0.04 1.41 1.43 1l8yA2 PRO 73 HA 0.00 0.08 0.39 -0.51 4.44 4.40 1l8yA2 PRO 73 HB2 0.00 0.02 0.03 -0.04 2.28 2.29 1l8yA2 PRO 73 HB3 0.00 0.00 0.09 -0.04 2.02 2.07 1l8yA2 PRO 73 HG2 0.00 0.01 0.04 -0.04 2.03 2.03 1l8yA2 PRO 73 HG3 0.00 0.11 0.07 -0.04 2.03 2.17 1l8yA2 PRO 73 HD2 0.00 0.12 -0.07 -0.04 3.68 3.68 1l8yA2 PRO 73 HD3 0.00 0.07 -0.25 -0.04 3.65 3.43 1l8yA2 PRO 74 HA 0.00 0.14 0.55 -0.51 4.44 4.62 1l8yA2 PRO 74 HB2 0.00 0.00 0.15 -0.04 2.28 2.39 1l8yA2 PRO 74 HB3 0.00 0.04 0.05 -0.04 2.02 2.07 1l8yA2 PRO 74 HG2 0.00 0.03 -0.10 -0.04 2.03 1.92 1l8yA2 PRO 74 HG3 0.00 0.04 -0.00 -0.04 2.03 2.03 1l8yA2 PRO 74 HD2 0.00 0.06 -0.27 -0.04 3.68 3.43 1l8yA2 PRO 74 HD3 0.00 0.12 0.06 -0.04 3.65 3.79 1l8yA2 ALA 75 H 0.00 0.55 -0.89 -0.55 8.40 7.52 1l8yA2 ALA 75 HA 0.00 0.09 0.82 -0.75 4.34 4.50 1l8yA2 ALA 75 HB3 0.00 -0.01 0.09 -0.04 1.41 1.45 1l8yA2 ALA 76 H 0.00 0.13 -0.32 -0.55 8.40 7.66 1l8yA2 ALA 76 HA -0.00 0.21 0.89 -0.75 4.34 4.68 1l8yA2 ALA 76 HB3 -0.00 0.05 0.03 -0.04 1.41 1.45 1l8yA2 THR 77 H -0.00 0.26 0.00 -0.55 8.28 7.99 1l8yA2 THR 77 HA -0.00 0.07 0.33 -0.75 4.39 4.03 1l8yA2 THR 77 HB -0.00 0.28 0.14 -0.04 4.32 4.70 1l8yA2 THR 77 HG23 -0.00 0.02 -0.13 -0.04 1.22 1.06 1l8yA2 ASN 78 H 0.00 0.14 -0.11 -0.55 8.53 8.02 1l8yA2 ASN 78 HA 0.00 0.11 0.25 -0.75 4.76 4.37 1l8yA2 ASN 78 HB2 0.00 -0.03 -0.28 -0.04 2.88 2.53 1l8yA2 ASN 78 HB3 0.00 -0.08 0.26 -0.04 2.79 2.92 1l8yA2 ASN 78 HD21 0.00 -0.03 0.04 -0.04 7.03 7.00 1l8yA2 ASN 78 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 1l8yA2 SER 79 H 0.00 -0.08 -0.88 -0.55 8.46 6.95 1l8yA2 SER 79 HA 0.00 0.08 0.19 -0.75 4.49 4.00 1l8yA2 SER 79 HB2 0.00 0.02 0.22 -0.04 3.95 4.14 1l8yA2 SER 79 HB3 0.00 -0.13 -0.06 -0.04 3.93 3.70 1l8yA2 SER 80 H -0.00 0.18 -0.55 -0.55 8.46 7.55 1l8yA2 SER 80 HA 0.00 0.03 0.37 -0.75 4.49 4.14 1l8yA2 SER 80 HB2 0.00 0.23 -0.40 -0.04 3.95 3.73 1l8yA2 SER 80 HB3 0.00 -0.07 -0.10 -0.04 3.93 3.72 1l8yA2 LYS 81 H -0.00 0.30 0.13 -0.55 8.42 8.30 1l8yA2 LYS 81 HA -0.00 0.07 0.59 -0.75 4.32 4.23 1l8yA2 LYS 81 HB2 -0.00 0.11 0.14 -0.04 1.87 2.07 1l8yA2 LYS 81 HB3 -0.00 -0.12 0.25 -0.04 1.79 1.88 1l8yA2 LYS 81 HG2 -0.00 0.04 -0.01 -0.04 1.46 1.45 1l8yA2 LYS 81 HG3 -0.00 -0.01 0.02 -0.04 1.46 1.43 1l8yA2 LYS 81 HD2 -0.00 -0.02 0.02 -0.04 1.69 1.65 1l8yA2 LYS 81 HD3 -0.00 0.02 -0.01 -0.04 1.68 1.66 1l8yA2 LYS 81 HE2 -0.00 0.02 -0.01 -0.04 2.99 2.97 1l8yA2 LYS 81 HE3 -0.00 0.01 0.02 -0.04 2.99 2.99 1l8yA2 LYS 82 H -0.00 0.61 -0.26 -0.55 8.42 8.22 1l8yA2 LYS 82 HA -0.00 0.13 0.61 -0.75 4.32 4.30 1l8yA2 LYS 82 HB2 -0.00 -0.02 0.13 -0.04 1.87 1.94 1l8yA2 LYS 82 HB3 -0.00 0.03 -0.03 -0.04 1.79 1.75 1l8yA2 LYS 82 HG2 -0.00 0.15 0.06 -0.04 1.46 1.63 1l8yA2 LYS 82 HG3 -0.00 -0.06 0.09 -0.04 1.46 1.45 1l8yA2 LYS 82 HD2 -0.00 -0.04 0.03 -0.04 1.69 1.64 1l8yA2 LYS 82 HD3 -0.00 0.01 -0.01 -0.04 1.68 1.64 1l8yA2 LYS 82 HE2 -0.00 0.00 0.00 -0.04 2.99 2.95 1l8yA2 LYS 82 HE3 -0.00 0.11 0.04 -0.04 2.99 3.10 1l8yA2 LEU 83 H -0.00 0.35 -0.56 -0.55 8.37 7.61 1l8yA2 LEU 83 HA -0.00 0.26 0.84 -0.75 4.35 4.70 1l8yA2 LEU 83 HB2 -0.00 0.06 -0.07 -0.04 1.64 1.59 1l8yA2 LEU 83 HB3 -0.00 -0.10 -0.07 -0.04 1.64 1.43 1l8yA2 LEU 83 HG -0.00 -0.18 0.11 -0.04 1.64 1.53 1l8yA2 LEU 83 HD13 -0.00 0.05 -0.03 -0.04 0.93 0.91 1l8yA2 LEU 83 HD23 -0.00 0.01 -0.01 -0.04 0.89 0.85 1l8yA2 GLU 84 H -0.00 0.26 0.04 -0.55 8.60 8.35 1l8yA2 GLU 84 HA -0.00 0.18 0.33 -0.75 4.29 4.04 1l8yA2 GLU 84 HB2 -0.00 -0.00 0.09 -0.04 2.09 2.14 1l8yA2 GLU 84 HB3 -0.00 0.03 0.07 -0.04 1.99 2.04 1l8yA2 GLU 84 HG2 -0.00 0.04 -0.05 -0.04 2.34 2.29 1l8yA2 GLU 84 HG3 -0.00 -0.01 0.05 -0.04 2.34 2.35