============================================================================= 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 -3.019 3.271 -7.448 -99.200 -91.000 TRP6 14 1.020 -4.844 2.654 -8.796 -99.200 -91.000 TYR 22 0.840 -11.625 2.743 -9.448 -99.200 -91.000 PHE 26 1.000 -23.840 -0.340 -8.406 -99.200 -91.000 TRP 41 1.040 -1.504 -4.425 -10.269 -99.200 -91.000 TRP6 41 1.020 -0.525 -4.231 -8.143 -99.200 -91.000 TRP 52 1.040 0.361 2.033 -8.303 -99.200 -91.000 TRP6 52 1.020 -1.669 0.945 -8.795 -99.200 -91.000 TYR 63 0.840 4.214 -1.553 9.620 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l8yA23 GLY 1 HA2 0.01 -0.07 0.12 -0.51 4.01 3.56 1l8yA23 GLY 1 HA3 0.01 -0.00 0.16 -0.51 4.01 3.66 1l8yA23 LYS 2 H 0.03 0.14 0.06 -0.55 8.42 8.09 1l8yA23 LYS 2 HA 0.03 0.07 0.33 -0.75 4.32 3.99 1l8yA23 LYS 2 HB2 0.03 -0.09 0.17 -0.04 1.87 1.93 1l8yA23 LYS 2 HB3 0.02 0.33 0.06 -0.04 1.79 2.17 1l8yA23 LYS 2 HG2 0.02 0.04 -0.25 -0.04 1.46 1.23 1l8yA23 LYS 2 HG3 0.04 -0.07 -0.05 -0.04 1.46 1.34 1l8yA23 LYS 2 HD2 0.02 -0.04 -0.06 -0.04 1.69 1.57 1l8yA23 LYS 2 HD3 0.02 0.07 -0.06 -0.04 1.68 1.66 1l8yA23 LYS 2 HE2 0.02 0.08 -0.06 -0.04 2.99 2.99 1l8yA23 LYS 2 HE3 0.02 -0.05 -0.09 -0.04 2.99 2.83 1l8yA23 LEU 3 H 0.04 0.16 0.00 -0.55 8.37 8.02 1l8yA23 LEU 3 HA 0.12 0.15 0.69 -0.75 4.35 4.56 1l8yA23 LEU 3 HB2 0.03 0.03 0.10 -0.04 1.64 1.75 1l8yA23 LEU 3 HB3 0.05 0.09 -0.02 -0.04 1.64 1.72 1l8yA23 LEU 3 HG 0.03 -0.01 0.04 -0.04 1.64 1.65 1l8yA23 LEU 3 HD13 0.01 0.00 0.00 -0.04 0.93 0.90 1l8yA23 LEU 3 HD23 0.03 -0.03 -0.18 -0.04 0.89 0.66 1l8yA23 PRO 4 HA 0.04 0.07 0.44 -0.51 4.44 4.48 1l8yA23 PRO 4 HB2 0.08 0.01 0.09 -0.04 2.28 2.41 1l8yA23 PRO 4 HB3 0.04 0.06 0.06 -0.04 2.02 2.13 1l8yA23 PRO 4 HG2 0.05 -0.08 -0.13 -0.04 2.03 1.83 1l8yA23 PRO 4 HG3 0.04 0.07 -0.06 -0.04 2.03 2.04 1l8yA23 PRO 4 HD2 0.15 0.18 0.20 -0.04 3.68 4.18 1l8yA23 PRO 4 HD3 0.08 0.04 -0.08 -0.04 3.65 3.65 1l8yA23 GLU 5 H 0.17 0.19 0.03 -0.55 8.60 8.45 1l8yA23 GLU 5 HA 0.00 0.22 0.61 -0.75 4.29 4.38 1l8yA23 GLU 5 HB2 0.11 -0.00 -0.12 -0.04 2.09 2.04 1l8yA23 GLU 5 HB3 0.11 -0.10 0.08 -0.04 1.99 2.04 1l8yA23 GLU 5 HG2 0.02 -0.10 0.04 -0.04 2.34 2.26 1l8yA23 GLU 5 HG3 0.02 0.18 0.11 -0.04 2.34 2.61 1l8yA23 SER 6 H -0.12 0.08 0.00 -0.55 8.46 7.88 1l8yA23 SER 6 HA -1.64 -0.01 0.36 -0.75 4.49 2.45 1l8yA23 SER 6 HB2 -0.29 -0.04 -0.37 -0.04 3.95 3.22 1l8yA23 SER 6 HB3 -0.40 0.02 0.19 -0.04 3.93 3.69 1l8yA23 PRO 7 HA -0.02 0.11 0.32 -0.51 4.44 4.33 1l8yA23 PRO 7 HB2 0.06 -0.01 0.20 -0.04 2.28 2.49 1l8yA23 PRO 7 HB3 0.04 -0.01 0.20 -0.04 2.02 2.22 1l8yA23 PRO 7 HG2 0.11 0.05 0.01 -0.04 2.03 2.16 1l8yA23 PRO 7 HG3 0.04 0.09 0.06 -0.04 2.03 2.18 1l8yA23 PRO 7 HD2 0.12 0.13 0.20 -0.04 3.68 4.09 1l8yA23 PRO 7 HD3 0.02 0.06 0.19 -0.04 3.65 3.88 1l8yA23 LYS 8 H 0.06 -0.00 0.12 -0.55 8.42 8.04 1l8yA23 LYS 8 HA 0.04 0.22 0.40 -0.75 4.32 4.23 1l8yA23 LYS 8 HB2 0.02 0.18 -0.37 -0.04 1.87 1.66 1l8yA23 LYS 8 HB3 0.08 -0.24 0.00 -0.04 1.79 1.59 1l8yA23 LYS 8 HG2 0.03 0.03 0.02 -0.04 1.46 1.50 1l8yA23 LYS 8 HG3 0.06 -0.11 0.12 -0.04 1.46 1.50 1l8yA23 LYS 8 HD2 -0.00 0.34 0.29 -0.04 1.69 2.27 1l8yA23 LYS 8 HD3 0.00 0.03 0.06 -0.04 1.68 1.73 1l8yA23 LYS 8 HE2 0.05 -0.09 -0.01 -0.04 2.99 2.89 1l8yA23 LYS 8 HE3 0.02 0.06 0.00 -0.04 2.99 3.04 1l8yA23 ARG 9 H 0.09 0.15 -0.01 -0.55 8.46 8.14 1l8yA23 ARG 9 HA 0.13 -0.02 0.44 -0.75 4.34 4.13 1l8yA23 ARG 9 HB2 0.14 -0.15 0.26 -0.04 1.90 2.11 1l8yA23 ARG 9 HB3 0.11 0.11 0.11 -0.04 1.80 2.09 1l8yA23 ARG 9 HG2 0.10 -0.05 -0.62 -0.04 1.67 1.06 1l8yA23 ARG 9 HG3 0.09 0.08 -0.10 -0.04 1.67 1.70 1l8yA23 ARG 9 HD2 0.09 0.05 -0.03 -0.04 3.22 3.29 1l8yA23 ARG 9 HD3 0.10 -0.10 -0.23 -0.04 3.22 2.96 1l8yA23 ALA 10 H 0.22 0.25 0.40 -0.55 8.40 8.73 1l8yA23 ALA 10 HA 0.48 0.07 0.16 -0.75 4.34 4.29 1l8yA23 ALA 10 HB3 0.50 0.03 0.18 -0.04 1.41 2.08 1l8yA23 GLU 11 H 0.35 0.22 0.13 -0.55 8.60 8.76 1l8yA23 GLU 11 HA 0.34 0.04 0.34 -0.75 4.29 4.26 1l8yA23 GLU 11 HB2 0.08 0.03 0.16 -0.04 2.09 2.31 1l8yA23 GLU 11 HB3 0.07 0.06 -0.07 -0.04 1.99 2.01 1l8yA23 GLU 11 HG2 -0.03 0.05 0.03 -0.04 2.34 2.35 1l8yA23 GLU 11 HG3 0.03 -0.04 0.11 -0.04 2.34 2.40 1l8yA23 GLU 12 H 0.19 0.09 -0.98 -0.55 8.60 7.35 1l8yA23 GLU 12 HA 0.08 0.15 0.47 -0.75 4.29 4.23 1l8yA23 GLU 12 HB2 0.08 -0.05 -0.13 -0.04 2.09 1.96 1l8yA23 GLU 12 HB3 0.08 -0.05 -0.01 -0.04 1.99 1.97 1l8yA23 GLU 12 HG2 0.03 0.10 -0.07 -0.04 2.34 2.35 1l8yA23 GLU 12 HG3 0.01 0.01 -0.18 -0.04 2.34 2.14 1l8yA23 ILE 13 H 0.14 0.23 -0.08 -0.55 8.25 7.99 1l8yA23 ILE 13 HA 0.03 0.04 0.33 -0.75 4.18 3.83 1l8yA23 ILE 13 HB 0.14 0.17 0.31 -0.04 1.89 2.46 1l8yA23 ILE 13 HG12 0.07 -0.10 -0.26 -0.04 1.49 1.16 1l8yA23 ILE 13 HG13 0.01 0.04 -0.03 -0.04 1.21 1.19 1l8yA23 ILE 13 HG23 0.11 -0.03 -0.05 -0.04 0.93 0.93 1l8yA23 ILE 13 HD13 0.04 0.01 -0.06 -0.04 0.88 0.82 1l8yA23 TRP 14 H 0.25 0.40 -0.17 -0.55 7.97 7.90 1l8yA23 TRP 14 HA -0.38 0.11 0.44 -0.75 4.62 4.04 1l8yA23 TRP 14 HB2 -0.46 0.10 0.09 -0.04 3.23 2.92 1l8yA23 TRP 14 HB3 -0.27 -0.04 -0.03 -0.04 3.23 2.85 1l8yA23 TRP 14 HD1 -1.39 0.00 -0.03 -0.04 7.22 5.76 1l8yA23 TRP 14 HE1 -0.53 0.03 -0.04 -0.04 10.20 9.62 1l8yA23 TRP 14 HE3 -0.05 -0.04 -0.19 -0.04 7.59 7.27 1l8yA23 TRP 14 HZ2 0.13 0.03 -0.06 -0.04 7.44 7.50 1l8yA23 TRP 14 HZ3 0.18 -0.08 -0.03 -0.04 7.13 7.16 1l8yA23 TRP 14 HH2 0.29 0.03 -0.08 -0.04 7.19 7.39 1l8yA23 GLN 15 H 0.28 0.26 -0.14 -0.55 8.47 8.33 1l8yA23 GLN 15 HA 0.12 -0.08 0.39 -0.75 4.36 4.04 1l8yA23 GLN 15 HB2 0.15 0.02 0.26 -0.04 2.15 2.54 1l8yA23 GLN 15 HB3 0.07 0.06 0.27 -0.04 2.02 2.39 1l8yA23 GLN 15 HG2 0.03 -0.02 -0.13 -0.04 2.40 2.24 1l8yA23 GLN 15 HG3 0.06 -0.09 0.06 -0.04 2.39 2.38 1l8yA23 GLN 15 HE21 0.05 -0.02 0.07 -0.04 6.97 7.04 1l8yA23 GLN 15 HE22 -0.00 -0.01 0.02 -0.04 7.69 7.66 1l8yA23 GLN 16 H 0.02 0.41 -0.07 -0.55 8.47 8.28 1l8yA23 GLN 16 HA -0.03 -0.05 0.29 -0.75 4.36 3.82 1l8yA23 GLN 16 HB2 -0.03 0.14 -0.03 -0.04 2.15 2.19 1l8yA23 GLN 16 HB3 -0.03 -0.03 0.04 -0.04 2.02 1.96 1l8yA23 GLN 16 HG2 0.02 0.16 0.15 -0.04 2.40 2.69 1l8yA23 GLN 16 HG3 0.00 -0.05 -0.01 -0.04 2.39 2.29 1l8yA23 GLN 16 HE21 0.01 -0.01 -0.01 -0.04 6.97 6.92 1l8yA23 GLN 16 HE22 0.00 -0.01 -0.03 -0.04 7.69 7.61 1l8yA23 SER 17 H -0.15 0.16 -0.86 -0.55 8.46 7.06 1l8yA23 SER 17 HA -0.18 0.02 0.57 -0.75 4.49 4.15 1l8yA23 SER 17 HB2 -0.45 0.05 0.43 -0.04 3.95 3.93 1l8yA23 SER 17 HB3 -0.48 -0.13 0.02 -0.04 3.93 3.30 1l8yA23 VAL 18 H -0.39 0.78 0.19 -0.55 8.24 8.27 1l8yA23 VAL 18 HA -0.30 0.16 0.86 -0.75 4.13 4.10 1l8yA23 VAL 18 HB 0.25 -0.08 -0.10 -0.04 2.12 2.14 1l8yA23 VAL 18 HG13 -0.98 0.01 -0.06 -0.04 0.97 -0.11 1l8yA23 VAL 18 HG23 -0.75 -0.01 -0.01 -0.04 0.95 0.14 1l8yA23 ILE 19 H -0.03 0.49 0.25 -0.55 8.25 8.41 1l8yA23 ILE 19 HA 0.15 -0.08 0.26 -0.75 4.18 3.76 1l8yA23 ILE 19 HB 0.03 -0.02 0.05 -0.04 1.89 1.91 1l8yA23 ILE 19 HG12 0.02 0.04 -0.19 -0.04 1.49 1.32 1l8yA23 ILE 19 HG13 0.05 -0.15 -0.00 -0.04 1.21 1.06 1l8yA23 ILE 19 HG23 -0.01 -0.06 -0.32 -0.04 0.93 0.50 1l8yA23 ILE 19 HD13 0.01 0.01 -0.05 -0.04 0.88 0.81 1l8yA23 GLY 20 H -0.04 0.28 -0.81 -0.55 8.43 7.32 1l8yA23 GLY 20 HA2 -0.01 0.01 0.36 -0.51 4.01 3.86 1l8yA23 GLY 20 HA3 -0.04 0.17 0.22 -0.51 4.01 3.85 1l8yA23 ASP 21 H -0.08 0.61 0.00 -0.55 8.40 8.39 1l8yA23 ASP 21 HA -0.07 0.11 0.59 -0.75 4.63 4.51 1l8yA23 ASP 21 HB2 -0.16 0.08 0.15 -0.04 2.71 2.74 1l8yA23 ASP 21 HB3 -0.29 0.00 0.02 -0.04 2.70 2.39 1l8yA23 TYR 22 H 0.06 0.49 -0.21 -0.55 8.29 8.07 1l8yA23 TYR 22 HA 0.01 0.13 0.44 -0.75 4.56 4.38 1l8yA23 TYR 22 HB2 -0.01 -0.00 -0.06 -0.04 3.06 2.95 1l8yA23 TYR 22 HB3 0.03 -0.14 -0.10 -0.04 2.98 2.73 1l8yA23 TYR 22 HD2 -0.02 -0.06 -0.28 -0.04 7.15 6.75 1l8yA23 TYR 22 HE2 -0.00 0.02 -0.08 -0.04 6.85 6.74 1l8yA23 LEU 23 H 0.10 0.89 -0.10 -0.55 8.37 8.72 1l8yA23 LEU 23 HA 0.09 -0.24 0.56 -0.75 4.35 4.00 1l8yA23 LEU 23 HB2 0.04 0.43 0.16 -0.04 1.64 2.22 1l8yA23 LEU 23 HB3 0.02 0.03 -0.01 -0.04 1.64 1.64 1l8yA23 LEU 23 HG 0.06 -0.11 0.00 -0.04 1.64 1.55 1l8yA23 LEU 23 HD13 0.02 0.04 -0.05 -0.04 0.93 0.89 1l8yA23 LEU 23 HD23 0.02 -0.05 0.08 -0.04 0.89 0.89 1l8yA23 ALA 24 H 0.02 0.21 -0.61 -0.55 8.40 7.48 1l8yA23 ALA 24 HA -0.00 0.06 0.52 -0.75 4.34 4.16 1l8yA23 ALA 24 HB3 -0.02 0.01 0.16 -0.04 1.41 1.52 1l8yA23 ARG 25 H 0.05 0.20 -0.40 -0.55 8.46 7.76 1l8yA23 ARG 25 HA 0.03 0.13 0.52 -0.75 4.34 4.28 1l8yA23 ARG 25 HB2 0.05 -0.01 0.02 -0.04 1.90 1.93 1l8yA23 ARG 25 HB3 0.00 0.08 0.12 -0.04 1.80 1.96 1l8yA23 ARG 25 HG2 0.13 0.02 0.17 -0.04 1.67 1.95 1l8yA23 ARG 25 HG3 0.13 -0.05 -0.02 -0.04 1.67 1.69 1l8yA23 ARG 25 HD2 -0.01 0.08 0.14 -0.04 3.22 3.38 1l8yA23 ARG 25 HD3 0.25 -0.06 0.18 -0.04 3.22 3.55 1l8yA23 PHE 26 H 0.18 0.08 -0.14 -0.55 8.34 7.91 1l8yA23 PHE 26 HA 0.01 0.29 0.81 -0.75 4.62 4.97 1l8yA23 PHE 26 HB2 0.03 0.02 -0.04 -0.04 3.15 3.12 1l8yA23 PHE 26 HB3 0.03 -0.17 -0.02 -0.04 3.06 2.86 1l8yA23 PHE 26 HD2 0.02 -0.02 -0.04 -0.04 7.28 7.20 1l8yA23 PHE 26 HE2 0.01 -0.00 -0.02 -0.04 7.38 7.33 1l8yA23 PHE 26 HZ 0.01 -0.00 -0.01 -0.04 7.32 7.28 1l8yA23 LYS 27 H 0.03 0.12 -0.50 -0.55 8.42 7.52 1l8yA23 LYS 27 HA -0.05 0.09 0.38 -0.75 4.32 3.99 1l8yA23 LYS 27 HB2 -0.09 0.01 -0.26 -0.04 1.87 1.49 1l8yA23 LYS 27 HB3 -0.19 0.06 0.21 -0.04 1.79 1.83 1l8yA23 LYS 27 HG2 -0.05 0.01 0.06 -0.04 1.46 1.44 1l8yA23 LYS 27 HG3 -0.06 -0.00 0.01 -0.04 1.46 1.37 1l8yA23 LYS 27 HD2 -0.06 -0.02 0.01 -0.04 1.69 1.59 1l8yA23 LYS 27 HD3 -0.10 0.01 0.08 -0.04 1.68 1.62 1l8yA23 LYS 27 HE2 -0.08 -0.02 -0.17 -0.04 2.99 2.68 1l8yA23 LYS 27 HE3 -0.06 0.02 -0.12 -0.04 2.99 2.79 1l8yA23 ASN 28 H -0.02 0.30 0.14 -0.55 8.53 8.40 1l8yA23 ASN 28 HA -0.03 -0.05 0.33 -0.75 4.76 4.26 1l8yA23 ASN 28 HB2 -0.11 0.08 0.18 -0.04 2.88 2.99 1l8yA23 ASN 28 HB3 -0.21 0.18 0.37 -0.04 2.79 3.09 1l8yA23 ASN 28 HD21 -0.09 0.10 0.11 -0.04 7.03 7.11 1l8yA23 ASN 28 HD22 -0.02 -0.04 0.08 -0.04 7.74 7.71 1l8yA23 ASP 29 H 0.08 0.09 0.11 -0.55 8.40 8.13 1l8yA23 ASP 29 HA 0.39 0.20 0.40 -0.75 4.63 4.87 1l8yA23 ASP 29 HB2 0.24 -0.10 0.16 -0.04 2.71 2.97 1l8yA23 ASP 29 HB3 0.18 0.02 -0.09 -0.04 2.70 2.76 1l8yA23 ARG 30 H 0.06 0.08 -0.54 -0.55 8.46 7.52 1l8yA23 ARG 30 HA 0.04 -0.04 0.30 -0.75 4.34 3.88 1l8yA23 ARG 30 HB2 0.02 0.09 -0.01 -0.04 1.90 1.97 1l8yA23 ARG 30 HB3 0.02 0.10 -0.07 -0.04 1.80 1.81 1l8yA23 ARG 30 HG2 0.02 -0.05 0.03 -0.04 1.67 1.63 1l8yA23 ARG 30 HG3 0.01 0.09 -0.00 -0.04 1.67 1.73 1l8yA23 ARG 30 HD2 0.01 -0.02 -0.06 -0.04 3.22 3.10 1l8yA23 ARG 30 HD3 0.01 -0.02 -0.00 -0.04 3.22 3.16 1l8yA23 VAL 31 H 0.06 0.23 -0.32 -0.55 8.24 7.66 1l8yA23 VAL 31 HA 0.02 0.04 0.39 -0.75 4.13 3.83 1l8yA23 VAL 31 HB 0.07 -0.00 0.11 -0.04 2.12 2.26 1l8yA23 VAL 31 HG13 0.03 0.01 -0.02 -0.04 0.97 0.94 1l8yA23 VAL 31 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 1l8yA23 LYS 32 H 0.07 0.44 0.07 -0.55 8.42 8.45 1l8yA23 LYS 32 HA 0.01 0.12 0.74 -0.75 4.32 4.44 1l8yA23 LYS 32 HB2 0.04 0.03 0.13 -0.04 1.87 2.03 1l8yA23 LYS 32 HB3 0.04 -0.00 0.00 -0.04 1.79 1.79 1l8yA23 LYS 32 HG2 0.01 0.01 -0.01 -0.04 1.46 1.43 1l8yA23 LYS 32 HG3 -0.01 0.04 0.02 -0.04 1.46 1.46 1l8yA23 LYS 32 HD2 0.02 -0.02 0.07 -0.04 1.69 1.72 1l8yA23 LYS 32 HD3 0.01 -0.03 0.08 -0.04 1.68 1.70 1l8yA23 LYS 32 HE2 -0.00 0.01 0.01 -0.04 2.99 2.97 1l8yA23 LYS 32 HE3 -0.01 0.03 0.01 -0.04 2.99 2.97 1l8yA23 ALA 33 H 0.06 0.65 -0.38 -0.55 8.40 8.18 1l8yA23 ALA 33 HA -0.00 0.12 0.44 -0.75 4.34 4.15 1l8yA23 ALA 33 HB3 0.11 0.01 -0.47 -0.04 1.41 1.02 1l8yA23 LEU 34 H -0.01 0.66 0.12 -0.55 8.37 8.59 1l8yA23 LEU 34 HA -0.04 -0.01 0.34 -0.75 4.35 3.89 1l8yA23 LEU 34 HB2 -0.01 0.03 0.14 -0.04 1.64 1.76 1l8yA23 LEU 34 HB3 -0.02 0.08 -0.03 -0.04 1.64 1.62 1l8yA23 LEU 34 HG -0.01 -0.05 0.08 -0.04 1.64 1.62 1l8yA23 LEU 34 HD13 -0.01 0.01 -0.01 -0.04 0.93 0.88 1l8yA23 LEU 34 HD23 -0.04 -0.00 -0.02 -0.04 0.89 0.78 1l8yA23 LYS 35 H -0.04 0.20 -0.79 -0.55 8.42 7.23 1l8yA23 LYS 35 HA -0.05 0.06 0.63 -0.75 4.32 4.21 1l8yA23 LYS 35 HB2 -0.02 0.10 0.11 -0.04 1.87 2.02 1l8yA23 LYS 35 HB3 -0.02 -0.04 0.01 -0.04 1.79 1.70 1l8yA23 LYS 35 HG2 -0.02 0.16 0.07 -0.04 1.46 1.63 1l8yA23 LYS 35 HG3 -0.01 0.02 0.07 -0.04 1.46 1.49 1l8yA23 LYS 35 HD2 -0.03 -0.00 0.02 -0.04 1.69 1.64 1l8yA23 LYS 35 HD3 -0.05 -0.08 0.02 -0.04 1.68 1.53 1l8yA23 LYS 35 HE2 -0.03 0.05 -0.03 -0.04 2.99 2.95 1l8yA23 LYS 35 HE3 -0.03 0.01 -0.00 -0.04 2.99 2.93 1l8yA23 ALA 36 H -0.08 0.50 -0.07 -0.55 8.40 8.20 1l8yA23 ALA 36 HA 0.01 -0.02 0.36 -0.75 4.34 3.94 1l8yA23 ALA 36 HB3 -0.12 0.03 0.14 -0.04 1.41 1.42 1l8yA23 MET 37 H -0.18 0.30 -0.75 -0.55 8.47 7.30 1l8yA23 MET 37 HA 0.48 0.08 0.41 -0.75 4.52 4.74 1l8yA23 MET 37 HB2 0.00 -0.04 -0.04 -0.04 2.15 2.04 1l8yA23 MET 37 HB3 0.06 0.15 0.02 -0.04 2.03 2.22 1l8yA23 MET 37 HG2 0.94 -0.00 -0.12 -0.04 2.63 3.41 1l8yA23 MET 37 HG3 0.66 -0.07 -0.11 -0.04 2.56 3.00 1l8yA23 MET 37 HE3 0.62 -0.05 -0.04 -0.04 2.10 2.58 1l8yA23 GLU 38 H 0.00 0.29 -0.07 -0.55 8.60 8.27 1l8yA23 GLU 38 HA -0.22 0.00 0.45 -0.75 4.29 3.76 1l8yA23 GLU 38 HB2 -0.13 0.14 0.24 -0.04 2.09 2.30 1l8yA23 GLU 38 HB3 -0.08 -0.04 0.27 -0.04 1.99 2.09 1l8yA23 GLU 38 HG2 -0.21 -0.02 -0.11 -0.04 2.34 1.96 1l8yA23 GLU 38 HG3 -0.48 -0.04 0.06 -0.04 2.34 1.83 1l8yA23 MET 39 H 0.00 0.64 0.08 -0.55 8.47 8.64 1l8yA23 MET 39 HA 0.04 0.03 0.41 -0.75 4.52 4.24 1l8yA23 MET 39 HB2 0.04 0.04 0.06 -0.04 2.15 2.25 1l8yA23 MET 39 HB3 0.04 0.01 -0.01 -0.04 2.03 2.03 1l8yA23 MET 39 HG2 -0.01 -0.04 0.06 -0.04 2.63 2.61 1l8yA23 MET 39 HG3 0.01 0.01 -0.04 -0.04 2.56 2.50 1l8yA23 MET 39 HE3 -0.01 0.00 -0.00 -0.04 2.10 2.04 1l8yA23 THR 40 H 0.11 0.39 -0.19 -0.55 8.28 8.04 1l8yA23 THR 40 HA 0.09 -0.01 0.33 -0.75 4.39 4.05 1l8yA23 THR 40 HB 0.28 0.14 0.13 -0.04 4.32 4.82 1l8yA23 THR 40 HG23 0.25 -0.03 -0.01 -0.04 1.22 1.39 1l8yA23 TRP 41 H 0.22 0.26 -1.00 -0.55 7.97 6.90 1l8yA23 TRP 41 HA -0.66 0.02 0.53 -0.75 4.62 3.76 1l8yA23 TRP 41 HB2 -0.55 -0.12 0.08 -0.04 3.23 2.60 1l8yA23 TRP 41 HB3 -0.10 0.33 0.33 -0.04 3.23 3.75 1l8yA23 TRP 41 HD1 -0.20 0.07 -0.13 -0.04 7.22 6.92 1l8yA23 TRP 41 HE1 -0.16 -0.02 -0.04 -0.04 10.20 9.93 1l8yA23 TRP 41 HE3 0.21 0.04 -0.08 -0.04 7.59 7.72 1l8yA23 TRP 41 HZ2 -0.10 0.02 -0.00 -0.04 7.44 7.31 1l8yA23 TRP 41 HZ3 0.22 -0.18 -0.12 -0.04 7.13 7.02 1l8yA23 TRP 41 HH2 -0.01 -0.04 0.03 -0.04 7.19 7.13 1l8yA23 ASN 42 H 0.32 0.53 0.09 -0.55 8.53 8.93 1l8yA23 ASN 42 HA -0.11 0.05 0.72 -0.75 4.76 4.66 1l8yA23 ASN 42 HB2 0.19 0.12 0.22 -0.04 2.88 3.37 1l8yA23 ASN 42 HB3 0.08 -0.02 0.04 -0.04 2.79 2.85 1l8yA23 ASN 42 HD21 0.10 0.10 0.01 -0.04 7.03 7.20 1l8yA23 ASN 42 HD22 0.22 -0.04 0.01 -0.04 7.74 7.89 1l8yA23 ASN 43 H 0.03 0.62 0.00 -0.55 8.53 8.64 1l8yA23 ASN 43 HA -0.02 0.05 0.42 -0.75 4.76 4.46 1l8yA23 ASN 43 HB2 0.03 0.02 0.03 -0.04 2.88 2.93 1l8yA23 ASN 43 HB3 0.01 0.00 0.04 -0.04 2.79 2.81 1l8yA23 ASN 43 HD21 0.05 0.10 -0.48 -0.04 7.03 6.66 1l8yA23 ASN 43 HD22 0.03 -0.04 -0.08 -0.04 7.74 7.61 1l8yA23 MET 44 H -0.17 0.11 -0.96 -0.55 8.47 6.90 1l8yA23 MET 44 HA -0.09 0.19 0.83 -0.75 4.52 4.70 1l8yA23 MET 44 HB2 -0.09 0.08 0.00 -0.04 2.15 2.10 1l8yA23 MET 44 HB3 -0.35 0.10 0.05 -0.04 2.03 1.79 1l8yA23 MET 44 HG2 -0.11 0.02 -0.07 -0.04 2.63 2.43 1l8yA23 MET 44 HG3 -0.24 -0.24 -0.12 -0.04 2.56 1.92 1l8yA23 MET 44 HE3 0.03 0.01 -0.01 -0.04 2.10 2.09 1l8yA23 GLU 45 H -0.21 0.29 -0.25 -0.55 8.60 7.89 1l8yA23 GLU 45 HA -0.19 0.12 0.37 -0.75 4.29 3.83 1l8yA23 GLU 45 HB2 -0.14 0.09 0.30 -0.04 2.09 2.30 1l8yA23 GLU 45 HB3 -0.13 -0.09 0.23 -0.04 1.99 1.95 1l8yA23 GLU 45 HG2 -0.09 0.11 -0.18 -0.04 2.34 2.14 1l8yA23 GLU 45 HG3 -0.09 0.10 -0.53 -0.04 2.34 1.78 1l8yA23 LYS 46 H -0.18 0.20 0.20 -0.55 8.42 8.09 1l8yA23 LYS 46 HA -0.33 -0.05 0.43 -0.75 4.32 3.61 1l8yA23 LYS 46 HB2 -0.14 0.04 0.19 -0.04 1.87 1.92 1l8yA23 LYS 46 HB3 -0.14 0.08 0.01 -0.04 1.79 1.69 1l8yA23 LYS 46 HG2 -0.19 -0.11 0.12 -0.04 1.46 1.24 1l8yA23 LYS 46 HG3 -0.11 0.06 0.06 -0.04 1.46 1.42 1l8yA23 LYS 46 HD2 -0.12 0.02 -0.16 -0.04 1.69 1.38 1l8yA23 LYS 46 HD3 -0.11 -0.02 -0.02 -0.04 1.68 1.49 1l8yA23 LYS 46 HE2 -0.06 0.02 -0.02 -0.04 2.99 2.89 1l8yA23 LYS 46 HE3 -0.07 0.01 0.01 -0.04 2.99 2.90 1l8yA23 LYS 47 H -0.19 0.17 -0.16 -0.55 8.42 7.68 1l8yA23 LYS 47 HA -0.13 0.01 0.31 -0.75 4.32 3.75 1l8yA23 LYS 47 HB2 -0.13 0.08 -0.05 -0.04 1.87 1.73 1l8yA23 LYS 47 HB3 -0.07 -0.01 0.08 -0.04 1.79 1.75 1l8yA23 LYS 47 HG2 -0.14 0.20 0.17 -0.04 1.46 1.64 1l8yA23 LYS 47 HG3 -0.08 0.03 0.08 -0.04 1.46 1.45 1l8yA23 LYS 47 HD2 -0.06 0.03 0.05 -0.04 1.69 1.67 1l8yA23 LYS 47 HD3 -0.10 -0.11 0.05 -0.04 1.68 1.49 1l8yA23 LYS 47 HE2 -0.09 -0.14 0.08 -0.04 2.99 2.80 1l8yA23 LYS 47 HE3 -0.09 0.09 0.08 -0.04 2.99 3.03 1l8yA23 GLU 48 H -0.51 0.28 -0.64 -0.55 8.60 7.19 1l8yA23 GLU 48 HA -0.46 0.16 0.80 -0.75 4.29 4.03 1l8yA23 GLU 48 HB2 -0.81 0.10 0.11 -0.04 2.09 1.45 1l8yA23 GLU 48 HB3 -2.29 -0.01 0.04 -0.04 1.99 -0.32 1l8yA23 GLU 48 HG2 0.49 -0.04 -0.01 -0.04 2.34 2.74 1l8yA23 GLU 48 HG3 -0.03 -0.01 -0.12 -0.04 2.34 2.13 1l8yA23 LYS 49 H -1.42 0.41 0.13 -0.55 8.42 6.98 1l8yA23 LYS 49 HA -2.44 -0.00 0.35 -0.75 4.32 1.47 1l8yA23 LYS 49 HB2 -0.84 -0.13 0.15 -0.04 1.87 1.02 1l8yA23 LYS 49 HB3 -1.29 -0.03 0.04 -0.04 1.79 0.47 1l8yA23 LYS 49 HG2 -3.74 -0.07 -0.03 -0.04 1.46 -2.42 1l8yA23 LYS 49 HG3 -1.29 0.35 0.20 -0.04 1.46 0.68 1l8yA23 LYS 49 HD2 -0.37 -0.06 -0.01 -0.04 1.69 1.21 1l8yA23 LYS 49 HD3 -0.23 -0.03 -0.07 -0.04 1.68 1.31 1l8yA23 LYS 49 HE2 -0.14 0.00 0.10 -0.04 2.99 2.91 1l8yA23 LYS 49 HE3 -0.46 0.15 0.20 -0.04 2.99 2.84 1l8yA23 LEU 50 H -0.53 0.19 0.04 -0.55 8.37 7.52 1l8yA23 LEU 50 HA -0.18 -0.00 0.42 -0.75 4.35 3.83 1l8yA23 LEU 50 HB2 -0.23 0.03 0.19 -0.04 1.64 1.59 1l8yA23 LEU 50 HB3 -0.13 0.06 -0.04 -0.04 1.64 1.48 1l8yA23 LEU 50 HG -0.10 0.02 0.03 -0.04 1.64 1.55 1l8yA23 LEU 50 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.86 1l8yA23 LEU 50 HD23 -0.12 -0.01 0.04 -0.04 0.89 0.75 1l8yA23 MET 51 H -0.22 0.37 -0.25 -0.55 8.47 7.82 1l8yA23 MET 51 HA 0.02 -0.03 0.39 -0.75 4.52 4.15 1l8yA23 MET 51 HB2 0.08 0.20 0.08 -0.04 2.15 2.47 1l8yA23 MET 51 HB3 0.08 -0.06 0.09 -0.04 2.03 2.10 1l8yA23 MET 51 HG2 -0.05 -0.15 -0.01 -0.04 2.63 2.39 1l8yA23 MET 51 HG3 -0.11 0.22 0.02 -0.04 2.56 2.65 1l8yA23 MET 51 HE3 0.06 0.00 0.08 -0.04 2.10 2.20 1l8yA23 TRP 52 H -0.05 0.70 -0.31 -0.55 7.97 7.77 1l8yA23 TRP 52 HA 0.07 0.02 0.45 -0.75 4.62 4.41 1l8yA23 TRP 52 HB2 -0.13 0.15 0.17 -0.04 3.23 3.38 1l8yA23 TRP 52 HB3 0.15 -0.07 0.14 -0.04 3.23 3.41 1l8yA23 TRP 52 HD1 -0.07 -0.08 -0.06 -0.04 7.22 6.96 1l8yA23 TRP 52 HE1 -0.23 0.03 0.01 -0.04 10.20 9.97 1l8yA23 TRP 52 HE3 0.34 -0.07 -0.14 -0.04 7.59 7.69 1l8yA23 TRP 52 HZ2 -1.22 0.05 -0.06 -0.04 7.44 6.17 1l8yA23 TRP 52 HZ3 0.13 0.01 -0.08 -0.04 7.13 7.15 1l8yA23 TRP 52 HH2 -1.93 0.10 -0.09 -0.04 7.19 5.23 1l8yA23 ILE 53 H 0.11 0.50 -0.25 -0.55 8.25 8.05 1l8yA23 ILE 53 HA 0.18 -0.27 0.11 -0.75 4.18 3.44 1l8yA23 ILE 53 HB 0.04 0.22 0.27 -0.04 1.89 2.38 1l8yA23 ILE 53 HG12 0.12 -0.19 0.13 -0.04 1.49 1.51 1l8yA23 ILE 53 HG13 -0.02 0.34 0.27 -0.04 1.21 1.75 1l8yA23 ILE 53 HG23 0.07 -0.03 -0.06 -0.04 0.93 0.88 1l8yA23 ILE 53 HD13 -0.01 -0.02 0.06 -0.04 0.88 0.87 1l8yA23 LYS 54 H 0.08 0.40 -0.06 -0.55 8.42 8.28 1l8yA23 LYS 54 HA 0.07 -0.03 0.36 -0.75 4.32 3.96 1l8yA23 LYS 54 HB2 0.05 0.04 0.14 -0.04 1.87 2.05 1l8yA23 LYS 54 HB3 0.06 0.12 -0.01 -0.04 1.79 1.92 1l8yA23 LYS 54 HG2 0.04 -0.05 0.06 -0.04 1.46 1.48 1l8yA23 LYS 54 HG3 0.03 0.00 0.03 -0.04 1.46 1.48 1l8yA23 LYS 54 HD2 0.04 0.03 -0.03 -0.04 1.69 1.68 1l8yA23 LYS 54 HD3 0.03 0.02 -0.00 -0.04 1.68 1.68 1l8yA23 LYS 54 HE2 0.02 -0.02 0.00 -0.04 2.99 2.95 1l8yA23 LYS 54 HE3 0.03 0.02 0.00 -0.04 2.99 3.00 1l8yA23 LYS 55 H 0.14 0.40 -0.57 -0.55 8.42 7.83 1l8yA23 LYS 55 HA 0.08 0.07 0.48 -0.75 4.32 4.20 1l8yA23 LYS 55 HB2 0.16 0.13 0.24 -0.04 1.87 2.36 1l8yA23 LYS 55 HB3 0.12 -0.02 0.19 -0.04 1.79 2.03 1l8yA23 LYS 55 HG2 0.09 0.02 0.05 -0.04 1.46 1.57 1l8yA23 LYS 55 HG3 0.07 -0.00 0.02 -0.04 1.46 1.50 1l8yA23 LYS 55 HD2 0.05 -0.05 0.05 -0.04 1.69 1.70 1l8yA23 LYS 55 HD3 0.04 0.01 0.07 -0.04 1.68 1.76 1l8yA23 LYS 55 HE2 0.01 0.02 0.00 -0.04 2.99 2.98 1l8yA23 LYS 55 HE3 0.00 0.01 -0.03 -0.04 2.99 2.94 1l8yA23 ALA 56 H 0.13 0.70 0.20 -0.55 8.40 8.88 1l8yA23 ALA 56 HA 0.08 0.15 0.78 -0.75 4.34 4.60 1l8yA23 ALA 56 HB3 0.11 0.13 0.31 -0.04 1.41 1.92 1l8yA23 ALA 57 H 0.10 0.64 0.02 -0.55 8.40 8.61 1l8yA23 ALA 57 HA 0.10 0.00 0.57 -0.75 4.34 4.26 1l8yA23 ALA 57 HB3 0.07 0.04 -0.12 -0.04 1.41 1.36 1l8yA23 GLU 58 H 0.07 0.49 -0.26 -0.55 8.60 8.35 1l8yA23 GLU 58 HA 0.04 0.08 0.56 -0.75 4.29 4.22 1l8yA23 GLU 58 HB2 0.04 -0.08 0.14 -0.04 2.09 2.15 1l8yA23 GLU 58 HB3 0.05 0.26 0.29 -0.04 1.99 2.55 1l8yA23 GLU 58 HG2 0.03 -0.03 0.02 -0.04 2.34 2.32 1l8yA23 GLU 58 HG3 0.04 0.01 -0.23 -0.04 2.34 2.12 1l8yA23 ASP 59 H 0.07 0.04 -0.46 -0.55 8.40 7.50 1l8yA23 ASP 59 HA 0.05 0.15 0.58 -0.75 4.63 4.65 1l8yA23 ASP 59 HB2 0.06 0.08 0.39 -0.04 2.71 3.20 1l8yA23 ASP 59 HB3 0.07 -0.07 0.07 -0.04 2.70 2.72 1l8yA23 GLN 60 H 0.11 1.01 0.14 -0.55 8.47 9.18 1l8yA23 GLN 60 HA 0.28 -0.06 0.41 -0.75 4.36 4.24 1l8yA23 GLN 60 HB2 0.49 0.00 0.03 -0.04 2.15 2.63 1l8yA23 GLN 60 HB3 0.17 -0.13 0.15 -0.04 2.02 2.16 1l8yA23 GLN 60 HG2 0.14 -0.14 0.06 -0.04 2.40 2.42 1l8yA23 GLN 60 HG3 0.12 0.02 0.19 -0.04 2.39 2.68 1l8yA23 GLN 60 HE21 0.25 -0.05 -0.09 -0.04 6.97 7.04 1l8yA23 GLN 60 HE22 0.09 0.03 -0.11 -0.04 7.69 7.66 1l8yA23 LYS 61 H 0.07 0.21 -0.96 -0.55 8.42 7.19 1l8yA23 LYS 61 HA -0.04 0.01 0.28 -0.75 4.32 3.82 1l8yA23 LYS 61 HB2 0.03 0.21 -0.04 -0.04 1.87 2.03 1l8yA23 LYS 61 HB3 0.01 0.03 -0.07 -0.04 1.79 1.72 1l8yA23 LYS 61 HG2 -0.02 -0.05 0.06 -0.04 1.46 1.41 1l8yA23 LYS 61 HG3 0.01 0.02 0.05 -0.04 1.46 1.51 1l8yA23 LYS 61 HD2 0.01 -0.02 0.03 -0.04 1.69 1.66 1l8yA23 LYS 61 HD3 0.01 0.04 0.02 -0.04 1.68 1.70 1l8yA23 LYS 61 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1l8yA23 LYS 61 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1l8yA23 ARG 62 H 0.05 0.73 -0.30 -0.55 8.46 8.39 1l8yA23 ARG 62 HA -0.00 0.09 0.42 -0.75 4.34 4.10 1l8yA23 ARG 62 HB2 0.06 0.02 0.13 -0.04 1.90 2.06 1l8yA23 ARG 62 HB3 0.03 -0.03 -0.01 -0.04 1.80 1.76 1l8yA23 ARG 62 HG2 0.03 0.04 0.11 -0.04 1.67 1.80 1l8yA23 ARG 62 HG3 0.03 -0.04 0.08 -0.04 1.67 1.70 1l8yA23 ARG 62 HD2 0.01 0.01 0.00 -0.04 3.22 3.20 1l8yA23 ARG 62 HD3 0.01 -0.00 0.01 -0.04 3.22 3.21 1l8yA23 TYR 63 H 0.17 0.18 -0.09 -0.55 8.29 8.00 1l8yA23 TYR 63 HA 0.01 -0.00 0.32 -0.75 4.56 4.14 1l8yA23 TYR 63 HB2 0.01 -0.22 -0.28 -0.04 3.06 2.54 1l8yA23 TYR 63 HB3 0.02 -0.04 0.15 -0.04 2.98 3.06 1l8yA23 TYR 63 HD2 0.02 -0.11 -0.04 -0.04 7.15 6.98 1l8yA23 TYR 63 HE2 0.02 -0.01 -0.02 -0.04 6.85 6.79 1l8yA23 GLU 64 H -0.60 0.60 -0.20 -0.55 8.60 7.85 1l8yA23 GLU 64 HA -0.66 0.00 0.45 -0.75 4.29 3.33 1l8yA23 GLU 64 HB2 -0.46 0.06 0.07 -0.04 2.09 1.72 1l8yA23 GLU 64 HB3 -0.25 0.07 -0.06 -0.04 1.99 1.71 1l8yA23 GLU 64 HG2 -0.21 0.01 0.02 -0.04 2.34 2.12 1l8yA23 GLU 64 HG3 -0.60 -0.02 0.06 -0.04 2.34 1.74 1l8yA23 ARG 65 H -0.14 0.37 -0.37 -0.55 8.46 7.77 1l8yA23 ARG 65 HA -0.06 0.04 0.42 -0.75 4.34 3.98 1l8yA23 ARG 65 HB2 -0.04 -0.04 0.10 -0.04 1.90 1.88 1l8yA23 ARG 65 HB3 -0.04 0.14 0.26 -0.04 1.80 2.12 1l8yA23 ARG 65 HG2 -0.01 -0.07 0.00 -0.04 1.67 1.55 1l8yA23 ARG 65 HG3 -0.01 0.02 -0.18 -0.04 1.67 1.46 1l8yA23 ARG 65 HD2 -0.02 0.01 0.08 -0.04 3.22 3.25 1l8yA23 ARG 65 HD3 -0.01 -0.02 0.03 -0.04 3.22 3.18 1l8yA23 GLU 66 H -0.05 0.27 -0.71 -0.55 8.60 7.56 1l8yA23 GLU 66 HA 0.00 0.12 0.63 -0.75 4.29 4.29 1l8yA23 GLU 66 HB2 0.06 0.21 0.27 -0.04 2.09 2.59 1l8yA23 GLU 66 HB3 0.04 -0.07 0.02 -0.04 1.99 1.94 1l8yA23 GLU 66 HG2 0.04 0.23 -0.15 -0.04 2.34 2.41 1l8yA23 GLU 66 HG3 0.05 -0.11 -0.07 -0.04 2.34 2.17 1l8yA23 LEU 67 H 0.00 0.29 0.08 -0.55 8.37 8.20 1l8yA23 LEU 67 HA 0.01 0.14 0.55 -0.75 4.35 4.30 1l8yA23 LEU 67 HB2 0.02 -0.03 -0.03 -0.04 1.64 1.56 1l8yA23 LEU 67 HB3 0.04 -0.08 -0.10 -0.04 1.64 1.46 1l8yA23 LEU 67 HG 0.09 0.31 -0.09 -0.04 1.64 1.91 1l8yA23 LEU 67 HD13 -0.04 0.02 0.21 -0.04 0.93 1.08 1l8yA23 LEU 67 HD23 0.00 0.09 0.08 -0.04 0.89 1.02 1l8yA23 SER 68 H -0.04 0.21 0.11 -0.55 8.46 8.19 1l8yA23 SER 68 HA -0.01 0.04 0.29 -0.75 4.49 4.05 1l8yA23 SER 68 HB2 -0.05 -0.09 0.15 -0.04 3.95 3.93 1l8yA23 SER 68 HB3 -0.06 0.27 0.07 -0.04 3.93 4.17 1l8yA23 GLU 69 H -0.02 0.08 -1.08 -0.55 8.60 7.03 1l8yA23 GLU 69 HA -0.02 0.06 0.13 -0.75 4.29 3.71 1l8yA23 GLU 69 HB2 -0.01 -0.13 0.05 -0.04 2.09 1.96 1l8yA23 GLU 69 HB3 -0.02 0.34 0.07 -0.04 1.99 2.34 1l8yA23 GLU 69 HG2 -0.01 0.11 0.18 -0.04 2.34 2.58 1l8yA23 GLU 69 HG3 -0.00 -0.00 -0.15 -0.04 2.34 2.15 1l8yA23 MET 70 H -0.01 0.70 -0.38 -0.55 8.47 8.24 1l8yA23 MET 70 HA -0.00 0.04 0.58 -0.75 4.52 4.39 1l8yA23 MET 70 HB2 0.00 0.29 0.18 -0.04 2.15 2.58 1l8yA23 MET 70 HB3 0.00 -0.07 -0.02 -0.04 2.03 1.90 1l8yA23 MET 70 HG2 0.00 -0.08 0.03 -0.04 2.63 2.54 1l8yA23 MET 70 HG3 0.00 -0.01 -0.02 -0.04 2.56 2.50 1l8yA23 MET 70 HE3 0.01 -0.00 -0.03 -0.04 2.10 2.04 1l8yA23 ARG 71 H -0.00 0.32 -0.05 -0.55 8.46 8.18 1l8yA23 ARG 71 HA -0.00 0.10 0.68 -0.75 4.34 4.37 1l8yA23 ARG 71 HB2 0.00 0.07 0.08 -0.04 1.90 2.01 1l8yA23 ARG 71 HB3 -0.00 -0.01 0.11 -0.04 1.80 1.85 1l8yA23 ARG 71 HG2 0.00 -0.05 0.14 -0.04 1.67 1.72 1l8yA23 ARG 71 HG3 0.00 -0.00 0.12 -0.04 1.67 1.75 1l8yA23 ARG 71 HD2 0.00 -0.03 0.03 -0.04 3.22 3.18 1l8yA23 ARG 71 HD3 0.00 0.07 0.04 -0.04 3.22 3.30 1l8yA23 ALA 72 H -0.01 0.17 -0.92 -0.55 8.40 7.10 1l8yA23 ALA 72 HA -0.01 -0.03 0.31 -0.75 4.34 3.85 1l8yA23 ALA 72 HB3 -0.01 -0.01 0.03 -0.04 1.41 1.38 1l8yA23 PRO 73 HA -0.01 0.16 0.46 -0.51 4.44 4.54 1l8yA23 PRO 73 HB2 -0.00 -0.05 0.06 -0.04 2.28 2.24 1l8yA23 PRO 73 HB3 -0.00 0.01 0.14 -0.04 2.02 2.12 1l8yA23 PRO 73 HG2 -0.00 -0.05 0.10 -0.04 2.03 2.03 1l8yA23 PRO 73 HG3 -0.00 0.22 0.18 -0.04 2.03 2.38 1l8yA23 PRO 73 HD2 -0.00 0.02 0.06 -0.04 3.68 3.71 1l8yA23 PRO 73 HD3 -0.00 0.15 -0.11 -0.04 3.65 3.65 1l8yA23 PRO 74 HA -0.00 0.12 0.57 -0.51 4.44 4.61 1l8yA23 PRO 74 HB2 -0.00 -0.03 0.18 -0.04 2.28 2.38 1l8yA23 PRO 74 HB3 -0.00 0.04 0.06 -0.04 2.02 2.07 1l8yA23 PRO 74 HG2 -0.00 0.03 -0.10 -0.04 2.03 1.92 1l8yA23 PRO 74 HG3 -0.00 0.05 0.01 -0.04 2.03 2.04 1l8yA23 PRO 74 HD2 -0.00 0.07 -0.23 -0.04 3.68 3.48 1l8yA23 PRO 74 HD3 -0.00 0.15 0.10 -0.04 3.65 3.86 1l8yA23 ALA 75 H -0.01 0.62 -0.90 -0.55 8.40 7.57 1l8yA23 ALA 75 HA -0.01 -0.06 0.89 -0.75 4.34 4.41 1l8yA23 ALA 75 HB3 -0.01 0.01 0.08 -0.04 1.41 1.46 1l8yA23 ALA 76 H -0.01 0.03 -0.17 -0.55 8.40 7.70 1l8yA23 ALA 76 HA -0.02 0.20 0.65 -0.75 4.34 4.42 1l8yA23 ALA 76 HB3 -0.02 0.06 0.03 -0.04 1.41 1.45 1l8yA23 THR 77 H -0.01 -0.22 -0.05 -0.55 8.28 7.46 1l8yA23 THR 77 HA -0.00 0.23 0.38 -0.75 4.39 4.24 1l8yA23 THR 77 HB -0.00 -0.06 -0.07 -0.04 4.32 4.15 1l8yA23 THR 77 HG23 -0.00 0.01 -0.01 -0.04 1.22 1.18 1l8yA23 ASN 78 H -0.00 0.03 0.07 -0.55 8.53 8.08 1l8yA23 ASN 78 HA -0.00 0.19 0.65 -0.75 4.76 4.84 1l8yA23 ASN 78 HB2 -0.00 0.07 0.16 -0.04 2.88 3.07 1l8yA23 ASN 78 HB3 -0.00 0.06 -0.01 -0.04 2.79 2.80 1l8yA23 ASN 78 HD21 -0.00 0.01 0.02 -0.04 7.03 7.02 1l8yA23 ASN 78 HD22 -0.00 0.00 0.00 -0.04 7.74 7.70 1l8yA23 SER 79 H -0.00 -0.04 0.04 -0.55 8.46 7.91 1l8yA23 SER 79 HA -0.00 0.13 0.46 -0.75 4.49 4.32 1l8yA23 SER 79 HB2 -0.00 0.06 0.03 -0.04 3.95 4.00 1l8yA23 SER 79 HB3 -0.00 0.09 0.17 -0.04 3.93 4.15 1l8yA23 SER 80 H -0.01 -0.02 -0.42 -0.55 8.46 7.47 1l8yA23 SER 80 HA -0.00 0.16 0.79 -0.75 4.49 4.68 1l8yA23 SER 80 HB2 -0.01 0.04 -0.05 -0.04 3.95 3.90 1l8yA23 SER 80 HB3 -0.00 0.02 -0.00 -0.04 3.93 3.90 1l8yA23 LYS 81 H -0.00 0.23 -0.24 -0.55 8.42 7.85 1l8yA23 LYS 81 HA -0.00 0.17 0.46 -0.75 4.32 4.19 1l8yA23 LYS 81 HB2 -0.00 -0.03 0.04 -0.04 1.87 1.84 1l8yA23 LYS 81 HB3 -0.00 0.30 0.12 -0.04 1.79 2.17 1l8yA23 LYS 81 HG2 -0.00 -0.21 0.06 -0.04 1.46 1.27 1l8yA23 LYS 81 HG3 0.00 -0.07 -0.08 -0.04 1.46 1.27 1l8yA23 LYS 81 HD2 -0.00 0.15 0.04 -0.04 1.69 1.83 1l8yA23 LYS 81 HD3 0.00 -0.03 0.04 -0.04 1.68 1.64 1l8yA23 LYS 81 HE2 -0.00 -0.01 0.02 -0.04 2.99 2.96 1l8yA23 LYS 81 HE3 -0.00 0.02 0.04 -0.04 2.99 3.01 1l8yA23 LYS 82 H 0.00 0.02 -0.16 -0.55 8.42 7.73 1l8yA23 LYS 82 HA 0.00 -0.03 0.21 -0.75 4.32 3.75 1l8yA23 LYS 82 HB2 0.00 0.06 -0.41 -0.04 1.87 1.48 1l8yA23 LYS 82 HB3 0.00 0.16 0.21 -0.04 1.79 2.12 1l8yA23 LYS 82 HG2 0.00 -0.08 0.02 -0.04 1.46 1.36 1l8yA23 LYS 82 HG3 0.00 0.01 -0.04 -0.04 1.46 1.39 1l8yA23 LYS 82 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1l8yA23 LYS 82 HD3 0.01 0.08 0.02 -0.04 1.68 1.75 1l8yA23 LYS 82 HE2 0.00 -0.04 0.09 -0.04 2.99 3.00 1l8yA23 LYS 82 HE3 0.01 -0.04 0.01 -0.04 2.99 2.92 1l8yA23 LEU 83 H 0.00 0.11 -0.19 -0.55 8.37 7.74 1l8yA23 LEU 83 HA 0.00 0.06 0.63 -0.75 4.35 4.29 1l8yA23 LEU 83 HB2 0.00 0.22 -0.40 -0.04 1.64 1.42 1l8yA23 LEU 83 HB3 0.00 -0.01 0.01 -0.04 1.64 1.60 1l8yA23 LEU 83 HG 0.00 0.05 0.05 -0.04 1.64 1.70 1l8yA23 LEU 83 HD13 0.00 0.02 -0.04 -0.04 0.93 0.88 1l8yA23 LEU 83 HD23 0.00 -0.06 -0.17 -0.04 0.89 0.62 1l8yA23 GLU 84 H 0.00 0.22 -0.03 -0.55 8.60 8.24 1l8yA23 GLU 84 HA 0.00 0.20 0.43 -0.75 4.29 4.16 1l8yA23 GLU 84 HB2 0.00 0.03 0.04 -0.04 2.09 2.12 1l8yA23 GLU 84 HB3 0.00 0.11 -0.16 -0.04 1.99 1.90 1l8yA23 GLU 84 HG2 0.00 -0.06 -0.12 -0.04 2.34 2.12 1l8yA23 GLU 84 HG3 0.00 0.03 -0.02 -0.04 2.34 2.30