============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 19 1.000 -34.181 -45.991 -57.484 -99.200 -91.000 TRP 30 1.040 -46.456 -47.648 -69.059 -99.200 -91.000 TRP6 30 1.020 -46.959 -46.601 -71.098 -99.200 -91.000 PHE 42 1.000 -44.830 -38.458 -56.993 -99.200 -91.000 HIS 55 0.900 -42.151 -59.950 -52.687 -99.200 -91.000 PHE 58 1.000 -38.770 -45.975 -56.376 -99.200 -91.000 PHE 73 1.000 -43.234 -44.017 -57.624 -99.200 -91.000 HIS 76 0.900 -37.556 -55.565 -59.671 -99.200 -91.000 TYR 97 0.840 -38.932 -43.183 -42.390 -99.200 -91.000 TYR 98 0.840 -33.216 -35.983 -42.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i20P1 SER 1 HA 0.01 -0.05 0.12 -0.75 4.49 3.82 3i20P1 SER 1 HB2 0.01 0.03 0.03 -0.04 3.95 3.97 3i20P1 SER 1 HB3 0.01 0.03 0.13 -0.04 3.93 4.05 3i20P1 ASN 2 H 0.00 -0.28 0.23 -0.55 8.53 7.94 3i20P1 ASN 2 HA 0.00 0.03 0.42 -0.75 4.76 4.46 3i20P1 ASN 2 HB2 0.00 0.18 -0.22 -0.04 2.88 2.80 3i20P1 ASN 2 HB3 0.00 -0.02 -0.11 -0.04 2.79 2.62 3i20P1 ASN 2 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 3i20P1 ASN 2 HD22 0.00 -0.01 -0.05 -0.04 7.74 7.64 3i20P1 ILE 3 H 0.00 -0.01 0.25 -0.55 8.25 7.94 3i20P1 ILE 3 HA -0.00 0.18 0.83 -0.75 4.18 4.43 3i20P1 ILE 3 HB 0.00 0.03 0.11 -0.04 1.89 1.99 3i20P1 ILE 3 HG12 -0.00 0.03 0.11 -0.04 1.49 1.59 3i20P1 ILE 3 HG13 0.00 0.02 0.02 -0.04 1.21 1.20 3i20P1 ILE 3 HG23 0.00 0.01 0.02 -0.04 0.93 0.93 3i20P1 ILE 3 HD13 0.00 -0.01 -0.19 -0.04 0.88 0.64 3i20P1 ILE 4 H 0.01 0.03 0.14 -0.55 8.25 7.88 3i20P1 ILE 4 HA 0.00 0.15 0.56 -0.75 4.18 4.14 3i20P1 ILE 4 HB 0.01 0.02 -0.03 -0.04 1.89 1.85 3i20P1 ILE 4 HG12 0.02 0.05 0.07 -0.04 1.49 1.59 3i20P1 ILE 4 HG13 0.01 -0.00 0.13 -0.04 1.21 1.31 3i20P1 ILE 4 HG23 0.02 -0.19 0.10 -0.04 0.93 0.82 3i20P1 ILE 4 HD13 0.03 0.03 0.04 -0.04 0.88 0.94 3i20P1 LYS 5 H -0.01 0.21 0.02 -0.55 8.42 8.10 3i20P1 LYS 5 HA -0.03 0.02 0.39 -0.75 4.32 3.95 3i20P1 LYS 5 HB2 -0.00 0.02 -0.30 -0.04 1.87 1.54 3i20P1 LYS 5 HB3 -0.01 0.12 0.19 -0.04 1.79 2.05 3i20P1 LYS 5 HG2 -0.01 0.10 -0.02 -0.04 1.46 1.48 3i20P1 LYS 5 HG3 -0.02 -0.03 -0.03 -0.04 1.46 1.34 3i20P1 LYS 5 HD2 -0.02 -0.12 0.06 -0.04 1.69 1.57 3i20P1 LYS 5 HD3 -0.00 0.08 -0.04 -0.04 1.68 1.68 3i20P1 LYS 5 HE2 -0.00 0.02 -0.02 -0.04 2.99 2.96 3i20P1 LYS 5 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 3i20P1 GLN 6 H -0.01 0.68 0.18 -0.55 8.47 8.78 3i20P1 GLN 6 HA -0.02 0.02 0.36 -0.75 4.36 3.97 3i20P1 GLN 6 HB2 -0.01 0.18 0.18 -0.04 2.15 2.46 3i20P1 GLN 6 HB3 -0.01 0.15 -0.05 -0.04 2.02 2.07 3i20P1 GLN 6 HG2 -0.01 -0.05 0.09 -0.04 2.40 2.38 3i20P1 GLN 6 HG3 -0.01 0.01 0.07 -0.04 2.39 2.43 3i20P1 GLN 6 HE21 -0.01 -0.04 -0.02 -0.04 6.97 6.87 3i20P1 GLN 6 HE22 -0.01 0.07 0.05 -0.04 7.69 7.76 3i20P1 LEU 7 H -0.02 -0.15 -1.31 -0.55 8.37 6.35 3i20P1 LEU 7 HA -0.02 0.20 0.42 -0.75 4.35 4.20 3i20P1 LEU 7 HB2 -0.01 0.55 0.21 -0.04 1.64 2.36 3i20P1 LEU 7 HB3 -0.01 -0.20 -0.02 -0.04 1.64 1.38 3i20P1 LEU 7 HG -0.00 -0.02 -0.02 -0.04 1.64 1.56 3i20P1 LEU 7 HD13 -0.01 0.02 0.01 -0.04 0.93 0.92 3i20P1 LEU 7 HD23 0.00 -0.00 -0.04 -0.04 0.89 0.81 3i20P1 GLU 8 H -0.04 -0.03 -0.25 -0.55 8.60 7.74 3i20P1 GLU 8 HA -0.07 0.23 0.75 -0.75 4.29 4.45 3i20P1 GLU 8 HB2 -0.09 0.00 0.22 -0.04 2.09 2.18 3i20P1 GLU 8 HB3 -0.16 -0.01 0.12 -0.04 1.99 1.90 3i20P1 GLU 8 HG2 -0.04 0.14 -0.05 -0.04 2.34 2.35 3i20P1 GLU 8 HG3 -0.03 -0.32 0.10 -0.04 2.34 2.05 3i20P1 GLN 9 H -0.06 1.00 0.14 -0.55 8.47 9.00 3i20P1 GLN 9 HA -0.11 -0.06 0.16 -0.75 4.36 3.60 3i20P1 GLN 9 HB2 -0.05 0.02 0.09 -0.04 2.15 2.16 3i20P1 GLN 9 HB3 -0.05 -0.10 0.07 -0.04 2.02 1.89 3i20P1 GLN 9 HG2 -0.03 0.14 -0.08 -0.04 2.40 2.39 3i20P1 GLN 9 HG3 -0.03 0.06 -0.28 -0.04 2.39 2.10 3i20P1 GLN 9 HE21 -0.02 -0.01 -0.06 -0.04 6.97 6.85 3i20P1 GLN 9 HE22 -0.02 0.06 -0.06 -0.04 7.69 7.63 3i20P1 GLU 10 H -0.04 0.17 -0.80 -0.55 8.60 7.38 3i20P1 GLU 10 HA -0.03 0.10 0.65 -0.75 4.29 4.25 3i20P1 GLU 10 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 3i20P1 GLU 10 HB3 -0.02 0.08 0.07 -0.04 1.99 2.08 3i20P1 GLU 10 HG2 -0.03 -0.04 -0.30 -0.04 2.34 1.93 3i20P1 GLU 10 HG3 -0.02 0.02 -0.35 -0.04 2.34 1.95 3i20P1 GLN 11 H -0.08 0.14 -0.06 -0.55 8.47 7.93 3i20P1 GLN 11 HA -0.03 0.16 0.83 -0.75 4.36 4.57 3i20P1 GLN 11 HB2 -0.09 0.15 0.20 -0.04 2.15 2.37 3i20P1 GLN 11 HB3 -0.04 -0.09 0.08 -0.04 2.02 1.93 3i20P1 GLN 11 HG2 -0.02 -0.01 -0.09 -0.04 2.40 2.23 3i20P1 GLN 11 HG3 -0.04 0.21 0.14 -0.04 2.39 2.66 3i20P1 GLN 11 HE21 0.00 -0.06 0.03 -0.04 6.97 6.91 3i20P1 GLN 11 HE22 -0.00 0.03 0.04 -0.04 7.69 7.72 3i20P1 MET 12 H -0.14 -0.06 -0.05 -0.55 8.47 7.67 3i20P1 MET 12 HA -0.54 0.01 0.40 -0.75 4.52 3.64 3i20P1 MET 12 HB2 -0.18 0.09 0.05 -0.04 2.15 2.08 3i20P1 MET 12 HB3 -0.34 0.10 -0.10 -0.04 2.03 1.65 3i20P1 MET 12 HG2 -0.66 -0.01 -0.10 -0.04 2.63 1.82 3i20P1 MET 12 HG3 -0.26 -0.04 -0.17 -0.04 2.56 2.05 3i20P1 MET 12 HE3 -0.01 0.03 -0.09 -0.04 2.10 1.99 3i20P1 LYS 13 H 0.58 0.04 0.18 -0.55 8.42 8.67 3i20P1 LYS 13 HA 0.10 0.14 0.49 -0.75 4.32 4.29 3i20P1 LYS 13 HB2 0.20 -0.11 0.06 -0.04 1.87 1.98 3i20P1 LYS 13 HB3 0.11 -0.01 0.02 -0.04 1.79 1.87 3i20P1 LYS 13 HG2 0.18 0.12 0.05 -0.04 1.46 1.77 3i20P1 LYS 13 HG3 0.48 -0.09 0.17 -0.04 1.46 1.98 3i20P1 LYS 13 HD2 0.00 0.11 0.05 -0.04 1.69 1.80 3i20P1 LYS 13 HD3 0.07 -0.05 -0.03 -0.04 1.68 1.63 3i20P1 LYS 13 HE2 0.11 0.02 -0.14 -0.04 2.99 2.95 3i20P1 LYS 13 HE3 0.11 -0.03 -0.19 -0.04 2.99 2.84 3i20P1 GLN 14 H 0.05 0.21 0.06 -0.55 8.47 8.24 3i20P1 GLN 14 HA 0.04 0.16 0.90 -0.75 4.36 4.71 3i20P1 GLN 14 HB2 0.01 -0.00 0.18 -0.04 2.15 2.30 3i20P1 GLN 14 HB3 0.01 0.02 0.04 -0.04 2.02 2.05 3i20P1 GLN 14 HG2 0.02 0.08 -0.13 -0.04 2.40 2.33 3i20P1 GLN 14 HG3 0.01 -0.01 0.08 -0.04 2.39 2.43 3i20P1 GLN 14 HE21 -0.01 -0.03 -0.01 -0.04 6.97 6.87 3i20P1 GLN 14 HE22 -0.01 0.20 -0.06 -0.04 7.69 7.77 3i20P1 ASP 15 H 0.02 -0.23 -0.01 -0.55 8.40 7.63 3i20P1 ASP 15 HA 0.00 0.09 0.40 -0.75 4.63 4.37 3i20P1 ASP 15 HB2 0.01 0.00 0.10 -0.04 2.71 2.78 3i20P1 ASP 15 HB3 0.02 0.15 -0.27 -0.04 2.70 2.56 3i20P1 VAL 16 H -0.00 -0.21 0.01 -0.55 8.24 7.49 3i20P1 VAL 16 HA -0.03 0.10 0.47 -0.75 4.13 3.91 3i20P1 VAL 16 HB -0.23 0.09 -0.02 -0.04 2.12 1.91 3i20P1 VAL 16 HG13 -0.14 -0.02 -0.01 -0.04 0.97 0.76 3i20P1 VAL 16 HG23 -0.04 -0.04 0.04 -0.04 0.95 0.87 3i20P1 PRO 17 HA -0.03 0.07 0.37 -0.51 4.44 4.34 3i20P1 PRO 17 HB2 0.04 -0.05 0.06 -0.04 2.28 2.29 3i20P1 PRO 17 HB3 0.01 0.05 0.17 -0.04 2.02 2.21 3i20P1 PRO 17 HG2 0.23 -0.09 -0.21 -0.04 2.03 1.91 3i20P1 PRO 17 HG3 0.05 0.37 0.11 -0.04 2.03 2.52 3i20P1 PRO 17 HD2 0.05 -0.05 0.22 -0.04 3.68 3.85 3i20P1 PRO 17 HD3 0.01 0.26 0.32 -0.04 3.65 4.21 3i20P1 SER 18 H -0.01 0.12 0.11 -0.55 8.46 8.13 3i20P1 SER 18 HA -0.19 0.08 0.57 -0.75 4.49 4.20 3i20P1 SER 18 HB2 -0.05 0.01 0.03 -0.04 3.95 3.91 3i20P1 SER 18 HB3 -0.01 -0.01 0.14 -0.04 3.93 4.00 3i20P1 PHE 19 H -0.29 0.08 0.04 -0.55 8.34 7.62 3i20P1 PHE 19 HA -0.10 0.16 0.70 -0.75 4.62 4.63 3i20P1 PHE 19 HB2 -0.11 -0.44 0.21 -0.04 3.15 2.76 3i20P1 PHE 19 HB3 -0.12 0.08 -0.02 -0.04 3.06 2.96 3i20P1 PHE 19 HD2 -0.23 -0.03 -0.35 -0.04 7.28 6.62 3i20P1 PHE 19 HE2 -0.80 -0.03 -0.17 -0.04 7.38 6.35 3i20P1 PHE 19 HZ -0.62 0.01 -0.10 -0.04 7.32 6.56 3i20P1 ARG 20 H 0.19 0.01 0.03 -0.55 8.46 8.14 3i20P1 ARG 20 HA 0.05 0.03 0.40 -0.75 4.34 4.06 3i20P1 ARG 20 HB2 0.03 -0.06 0.01 -0.04 1.90 1.84 3i20P1 ARG 20 HB3 0.04 0.20 0.51 -0.04 1.80 2.51 3i20P1 ARG 20 HG2 0.03 0.22 -0.15 -0.04 1.67 1.74 3i20P1 ARG 20 HG3 0.02 -0.08 0.04 -0.04 1.67 1.60 3i20P1 ARG 20 HD2 0.02 -0.02 0.01 -0.04 3.22 3.18 3i20P1 ARG 20 HD3 0.02 0.14 -0.04 -0.04 3.22 3.31 3i20P1 PRO 21 HA 0.04 0.04 0.36 -0.51 4.44 4.37 3i20P1 PRO 21 HB2 0.01 0.13 -0.12 -0.04 2.28 2.26 3i20P1 PRO 21 HB3 0.02 -0.05 -0.03 -0.04 2.02 1.92 3i20P1 PRO 21 HG2 0.02 0.00 0.07 -0.04 2.03 2.09 3i20P1 PRO 21 HG3 0.02 0.09 0.14 -0.04 2.03 2.23 3i20P1 PRO 21 HD2 0.04 0.06 0.22 -0.04 3.68 3.95 3i20P1 PRO 21 HD3 0.06 0.05 0.12 -0.04 3.65 3.84 3i20P1 GLY 22 H 0.01 0.55 0.22 -0.55 8.43 8.66 3i20P1 GLY 22 HA2 0.01 0.01 0.33 -0.51 4.01 3.85 3i20P1 GLY 22 HA3 0.02 0.15 0.61 -0.51 4.01 4.28 3i20P1 ASP 23 H 0.02 0.54 -0.19 -0.55 8.40 8.22 3i20P1 ASP 23 HA -0.00 -0.31 0.62 -0.75 4.63 4.19 3i20P1 ASP 23 HB2 -0.00 0.06 0.07 -0.04 2.71 2.79 3i20P1 ASP 23 HB3 -0.02 -0.12 0.23 -0.04 2.70 2.74 3i20P1 THR 24 H -0.03 0.46 0.43 -0.55 8.28 8.60 3i20P1 THR 24 HA -0.01 0.20 0.90 -0.75 4.39 4.72 3i20P1 THR 24 HB -0.01 -0.05 0.06 -0.04 4.32 4.28 3i20P1 THR 24 HG23 -0.02 -0.10 0.02 -0.04 1.22 1.07 3i20P1 VAL 25 H -0.08 -0.13 0.16 -0.55 8.24 7.64 3i20P1 VAL 25 HA -0.11 0.12 0.74 -0.75 4.13 4.12 3i20P1 VAL 25 HB -0.38 -0.09 0.03 -0.04 2.12 1.64 3i20P1 VAL 25 HG13 -0.11 -0.03 -0.17 -0.04 0.97 0.63 3i20P1 VAL 25 HG23 -0.34 -0.01 -0.25 -0.04 0.95 0.31 3i20P1 GLU 26 H -0.08 0.37 0.18 -0.55 8.60 8.52 3i20P1 GLU 26 HA 0.01 0.22 1.18 -0.75 4.29 4.95 3i20P1 GLU 26 HB2 -0.02 0.05 -0.04 -0.04 2.09 2.03 3i20P1 GLU 26 HB3 -0.04 -0.12 0.05 -0.04 1.99 1.84 3i20P1 GLU 26 HG2 -0.02 0.07 -0.59 -0.04 2.34 1.77 3i20P1 GLU 26 HG3 -0.01 -0.01 -0.28 -0.04 2.34 1.99 3i20P1 VAL 27 H 0.04 0.61 0.31 -0.55 8.24 8.65 3i20P1 VAL 27 HA -0.14 0.07 0.79 -0.75 4.13 4.11 3i20P1 VAL 27 HB -0.26 -0.04 0.15 -0.04 2.12 1.92 3i20P1 VAL 27 HG13 -0.60 0.03 -0.12 -0.04 0.97 0.25 3i20P1 VAL 27 HG23 -0.46 -0.03 -0.06 -0.04 0.95 0.36 3i20P1 LYS 28 H -0.10 0.28 0.25 -0.55 8.42 8.29 3i20P1 LYS 28 HA -0.08 0.20 0.92 -0.75 4.32 4.61 3i20P1 LYS 28 HB2 -0.14 -0.05 0.16 -0.04 1.87 1.79 3i20P1 LYS 28 HB3 -0.23 -0.02 -0.02 -0.04 1.79 1.47 3i20P1 LYS 28 HG2 -0.13 -0.02 -0.09 -0.04 1.46 1.17 3i20P1 LYS 28 HG3 -0.08 -0.01 -0.12 -0.04 1.46 1.21 3i20P1 LYS 28 HD2 -0.10 -0.02 -0.05 -0.04 1.69 1.47 3i20P1 LYS 28 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.46 3i20P1 LYS 28 HE2 -0.06 0.04 -0.14 -0.04 2.99 2.79 3i20P1 LYS 28 HE3 -0.08 0.03 -0.11 -0.04 2.99 2.79 3i20P1 VAL 29 H -0.10 0.58 0.35 -0.55 8.24 8.52 3i20P1 VAL 29 HA -0.05 0.44 1.19 -0.75 4.13 4.95 3i20P1 VAL 29 HB 0.07 -0.11 0.03 -0.04 2.12 2.07 3i20P1 VAL 29 HG13 0.12 0.03 -0.20 -0.04 0.97 0.87 3i20P1 VAL 29 HG23 0.13 -0.02 -0.26 -0.04 0.95 0.76 3i20P1 TRP 30 H 0.05 0.43 0.16 -0.55 7.97 8.07 3i20P1 TRP 30 HA 0.03 0.06 0.59 -0.75 4.62 4.54 3i20P1 TRP 30 HB2 0.03 -0.01 0.15 -0.04 3.23 3.36 3i20P1 TRP 30 HB3 0.02 -0.05 -0.09 -0.04 3.23 3.07 3i20P1 TRP 30 HD1 0.02 0.14 -0.11 -0.04 7.22 7.23 3i20P1 TRP 30 HE1 0.02 -0.03 -0.06 -0.04 10.20 10.09 3i20P1 TRP 30 HE3 0.02 0.09 -0.25 -0.04 7.59 7.40 3i20P1 TRP 30 HZ2 0.01 -0.02 -0.04 -0.04 7.44 7.35 3i20P1 TRP 30 HZ3 0.01 0.11 0.04 -0.04 7.13 7.25 3i20P1 TRP 30 HH2 0.01 -0.04 -0.01 -0.04 7.19 7.11 3i20P1 VAL 31 H 0.28 0.59 0.26 -0.55 8.24 8.82 3i20P1 VAL 31 HA 0.15 0.10 0.58 -0.75 4.13 4.20 3i20P1 VAL 31 HB 0.10 0.07 -0.12 -0.04 2.12 2.12 3i20P1 VAL 31 HG13 0.08 -0.02 -0.09 -0.04 0.97 0.89 3i20P1 VAL 31 HG23 0.07 0.02 -0.20 -0.04 0.95 0.79 3i20P1 VAL 32 H 0.08 0.15 0.06 -0.55 8.24 7.98 3i20P1 VAL 32 HA 0.07 0.11 0.78 -0.75 4.13 4.33 3i20P1 VAL 32 HB 0.04 0.02 0.07 -0.04 2.12 2.21 3i20P1 VAL 32 HG13 0.03 -0.01 -0.13 -0.04 0.97 0.82 3i20P1 VAL 32 HG23 0.03 -0.00 0.01 -0.04 0.95 0.95 3i20P1 GLU 33 H 0.07 0.31 0.06 -0.55 8.60 8.50 3i20P1 GLU 33 HA 0.05 0.10 0.40 -0.75 4.29 4.08 3i20P1 GLU 33 HB2 0.05 0.06 0.05 -0.04 2.09 2.21 3i20P1 GLU 33 HB3 0.05 -0.26 0.18 -0.04 1.99 1.92 3i20P1 GLU 33 HG2 0.03 0.05 0.02 -0.04 2.34 2.39 3i20P1 GLU 33 HG3 0.03 -0.31 0.06 -0.04 2.34 2.07 3i20P1 GLY 34 H 0.03 -0.34 0.15 -0.55 8.43 7.73 3i20P1 GLY 34 HA2 0.02 0.17 0.37 -0.51 4.01 4.07 3i20P1 GLY 34 HA3 0.02 0.05 0.34 -0.51 4.01 3.90 3i20P1 SER 35 H 0.02 -0.02 0.24 -0.55 8.46 8.15 3i20P1 SER 35 HA 0.02 0.29 0.96 -0.75 4.49 5.01 3i20P1 SER 35 HB2 0.02 -0.02 0.03 -0.04 3.95 3.93 3i20P1 SER 35 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 3i20P1 LYS 36 H 0.03 -0.33 0.20 -0.55 8.42 7.78 3i20P1 LYS 36 HA 0.04 0.32 0.88 -0.75 4.32 4.80 3i20P1 LYS 36 HB2 0.05 -0.04 0.07 -0.04 1.87 1.90 3i20P1 LYS 36 HB3 0.05 -0.00 0.14 -0.04 1.79 1.94 3i20P1 LYS 36 HG2 0.03 0.07 -0.02 -0.04 1.46 1.49 3i20P1 LYS 36 HG3 0.03 0.17 -0.29 -0.04 1.46 1.33 3i20P1 LYS 36 HD2 0.02 -0.22 -0.08 -0.04 1.69 1.37 3i20P1 LYS 36 HD3 0.03 -0.01 0.02 -0.04 1.68 1.68 3i20P1 LYS 36 HE2 0.02 0.05 -0.05 -0.04 2.99 2.97 3i20P1 LYS 36 HE3 0.02 0.02 -0.02 -0.04 2.99 2.97 3i20P1 LYS 37 H 0.09 0.20 0.01 -0.55 8.42 8.15 3i20P1 LYS 37 HA 0.13 0.26 0.82 -0.75 4.32 4.77 3i20P1 LYS 37 HB2 0.07 0.04 0.03 -0.04 1.87 1.97 3i20P1 LYS 37 HB3 0.04 0.04 -0.17 -0.04 1.79 1.66 3i20P1 LYS 37 HG2 0.05 0.02 0.18 -0.04 1.46 1.67 3i20P1 LYS 37 HG3 -0.04 0.03 -0.01 -0.04 1.46 1.40 3i20P1 LYS 37 HD2 0.02 0.04 -0.12 -0.04 1.69 1.59 3i20P1 LYS 37 HD3 0.07 -0.12 0.08 -0.04 1.68 1.66 3i20P1 LYS 37 HE2 0.03 -0.00 0.02 -0.04 2.99 3.00 3i20P1 LYS 37 HE3 0.04 0.01 0.02 -0.04 2.99 3.02 3i20P1 ARG 38 H 0.14 0.11 0.12 -0.55 8.46 8.27 3i20P1 ARG 38 HA 0.29 0.21 0.89 -0.75 4.34 4.97 3i20P1 ARG 38 HB2 0.05 -0.00 0.18 -0.04 1.90 2.09 3i20P1 ARG 38 HB3 0.09 -0.07 0.05 -0.04 1.80 1.82 3i20P1 ARG 38 HG2 0.07 -0.01 -0.12 -0.04 1.67 1.57 3i20P1 ARG 38 HG3 0.02 0.17 -0.12 -0.04 1.67 1.70 3i20P1 ARG 38 HD2 0.03 0.05 -0.02 -0.04 3.22 3.24 3i20P1 ARG 38 HD3 0.05 -0.06 0.00 -0.04 3.22 3.18 3i20P1 LEU 39 H -0.12 0.11 0.16 -0.55 8.37 7.97 3i20P1 LEU 39 HA -0.22 0.34 1.04 -0.75 4.35 4.75 3i20P1 LEU 39 HB2 -0.34 -0.06 0.07 -0.04 1.64 1.27 3i20P1 LEU 39 HB3 -0.36 0.04 -0.11 -0.04 1.64 1.17 3i20P1 LEU 39 HG -1.76 0.05 -0.24 -0.04 1.64 -0.36 3i20P1 LEU 39 HD13 -1.09 -0.04 -0.05 -0.04 0.93 -0.28 3i20P1 LEU 39 HD23 -0.73 0.01 -0.14 -0.04 0.89 -0.02 3i20P1 GLN 40 H -0.06 0.77 0.34 -0.55 8.47 8.98 3i20P1 GLN 40 HA -0.01 0.11 0.85 -0.75 4.36 4.55 3i20P1 GLN 40 HB2 0.03 -0.02 -0.01 -0.04 2.15 2.11 3i20P1 GLN 40 HB3 0.04 0.09 0.07 -0.04 2.02 2.19 3i20P1 GLN 40 HG2 0.09 0.04 -0.38 -0.04 2.40 2.11 3i20P1 GLN 40 HG3 0.04 -0.05 0.06 -0.04 2.39 2.39 3i20P1 GLN 40 HE21 0.14 -0.03 -0.09 -0.04 6.97 6.96 3i20P1 GLN 40 HE22 0.21 0.02 -0.21 -0.04 7.69 7.67 3i20P1 ALA 41 H 0.01 0.15 0.15 -0.55 8.40 8.16 3i20P1 ALA 41 HA 0.01 0.31 1.07 -0.75 4.34 4.98 3i20P1 ALA 41 HB3 -0.02 -0.01 -0.05 -0.04 1.41 1.29 3i20P1 PHE 42 H 0.16 0.81 0.25 -0.55 8.34 9.01 3i20P1 PHE 42 HA 0.03 0.10 0.77 -0.75 4.62 4.77 3i20P1 PHE 42 HB2 0.12 0.01 -0.10 -0.04 3.15 3.14 3i20P1 PHE 42 HB3 0.21 -0.01 0.10 -0.04 3.06 3.33 3i20P1 PHE 42 HD2 0.11 -0.01 -0.24 -0.04 7.28 7.10 3i20P1 PHE 42 HE2 0.02 0.00 -0.23 -0.04 7.38 7.14 3i20P1 PHE 42 HZ -0.02 0.12 -0.21 -0.04 7.32 7.18 3i20P1 GLU 43 H -0.28 0.21 0.05 -0.55 8.60 8.03 3i20P1 GLU 43 HA 0.09 0.20 1.15 -0.75 4.29 4.98 3i20P1 GLU 43 HB2 -0.01 -0.08 -0.05 -0.04 2.09 1.91 3i20P1 GLU 43 HB3 -0.05 -0.08 -0.00 -0.04 1.99 1.82 3i20P1 GLU 43 HG2 -0.04 -0.01 -0.22 -0.04 2.34 2.03 3i20P1 GLU 43 HG3 -0.02 0.30 -0.14 -0.04 2.34 2.45 3i20P1 GLY 44 H 0.12 0.37 0.24 -0.55 8.43 8.61 3i20P1 GLY 44 HA2 -0.00 0.07 0.78 -0.51 4.01 4.35 3i20P1 GLY 44 HA3 0.07 0.21 0.37 -0.51 4.01 4.15 3i20P1 VAL 45 H 0.04 0.35 0.26 -0.55 8.24 8.34 3i20P1 VAL 45 HA 0.01 0.28 0.63 -0.75 4.13 4.30 3i20P1 VAL 45 HB 0.01 -0.15 0.14 -0.04 2.12 2.08 3i20P1 VAL 45 HG13 -0.01 0.03 -0.24 -0.04 0.97 0.71 3i20P1 VAL 45 HG23 -0.01 0.02 0.01 -0.04 0.95 0.93 3i20P1 VAL 46 H 0.01 0.46 0.23 -0.55 8.24 8.39 3i20P1 VAL 46 HA 0.11 0.28 0.84 -0.75 4.13 4.60 3i20P1 VAL 46 HB 0.01 0.04 0.14 -0.04 2.12 2.27 3i20P1 VAL 46 HG13 0.11 -0.04 -0.16 -0.04 0.97 0.84 3i20P1 VAL 46 HG23 -0.07 0.01 -0.06 -0.04 0.95 0.79 3i20P1 ILE 47 H 0.07 0.55 0.38 -0.55 8.25 8.70 3i20P1 ILE 47 HA -0.03 0.25 1.13 -0.75 4.18 4.78 3i20P1 ILE 47 HB -0.05 -0.10 0.04 -0.04 1.89 1.74 3i20P1 ILE 47 HG12 0.05 0.04 -0.12 -0.04 1.49 1.43 3i20P1 ILE 47 HG13 0.06 0.01 -0.25 -0.04 1.21 0.99 3i20P1 ILE 47 HG23 -0.03 0.05 -0.14 -0.04 0.93 0.77 3i20P1 ILE 47 HD13 0.12 -0.02 -0.15 -0.04 0.88 0.79 3i20P1 ALA 48 H 0.07 0.27 0.25 -0.55 8.40 8.45 3i20P1 ALA 48 HA -0.05 0.22 0.37 -0.75 4.34 4.13 3i20P1 ALA 48 HB3 -0.04 0.05 0.08 -0.04 1.41 1.46 3i20P1 ILE 49 H 0.04 0.29 0.14 -0.55 8.25 8.17 3i20P1 ILE 49 HA 0.18 0.09 1.10 -0.75 4.18 4.80 3i20P1 ILE 49 HB 0.07 0.05 0.05 -0.04 1.89 2.03 3i20P1 ILE 49 HG12 0.30 -0.01 0.07 -0.04 1.49 1.80 3i20P1 ILE 49 HG13 0.16 -0.01 -0.36 -0.04 1.21 0.96 3i20P1 ILE 49 HG23 0.07 -0.01 -0.27 -0.04 0.93 0.68 3i20P1 ILE 49 HD13 0.18 0.01 -0.03 -0.04 0.88 1.00 3i20P1 ARG 50 H 0.17 0.27 0.01 -0.55 8.46 8.36 3i20P1 ARG 50 HA 0.09 0.14 0.43 -0.75 4.34 4.25 3i20P1 ARG 50 HB2 0.11 -0.03 0.25 -0.04 1.90 2.18 3i20P1 ARG 50 HB3 0.13 0.32 0.38 -0.04 1.80 2.59 3i20P1 ARG 50 HG2 0.22 0.03 -0.14 -0.04 1.67 1.74 3i20P1 ARG 50 HG3 0.22 0.07 -0.20 -0.04 1.67 1.72 3i20P1 ARG 50 HD2 0.06 0.27 -0.15 -0.04 3.22 3.36 3i20P1 ARG 50 HD3 0.07 -0.06 0.07 -0.04 3.22 3.25 3i20P1 ASN 51 H 0.08 -0.06 0.03 -0.55 8.53 8.03 3i20P1 ASN 51 HA 0.04 -0.04 0.32 -0.75 4.76 4.33 3i20P1 ASN 51 HB2 0.04 0.47 0.46 -0.04 2.88 3.80 3i20P1 ASN 51 HB3 0.03 -0.03 0.19 -0.04 2.79 2.94 3i20P1 ASN 51 HD21 0.00 -0.04 -0.07 -0.04 7.03 6.88 3i20P1 ASN 51 HD22 0.02 0.08 -0.03 -0.04 7.74 7.77 3i20P1 ARG 52 H 0.09 0.02 -0.13 -0.55 8.46 7.88 3i20P1 ARG 52 HA 0.07 0.19 0.31 -0.75 4.34 4.16 3i20P1 ARG 52 HB2 0.15 0.04 -0.28 -0.04 1.90 1.77 3i20P1 ARG 52 HB3 0.16 -0.03 0.08 -0.04 1.80 1.97 3i20P1 ARG 52 HG2 0.08 -0.04 -0.61 -0.04 1.67 1.06 3i20P1 ARG 52 HG3 0.08 0.03 -0.09 -0.04 1.67 1.65 3i20P1 ARG 52 HD2 0.07 -0.10 0.06 -0.04 3.22 3.21 3i20P1 ARG 52 HD3 0.06 0.39 0.29 -0.04 3.22 3.92 3i20P1 GLY 53 H 0.05 0.18 -0.04 -0.55 8.43 8.07 3i20P1 GLY 53 HA2 0.04 0.11 0.33 -0.51 4.01 3.97 3i20P1 GLY 53 HA3 -0.02 0.02 0.39 -0.51 4.01 3.90 3i20P1 LEU 54 H -0.16 0.11 0.22 -0.55 8.37 7.99 3i20P1 LEU 54 HA -0.18 0.07 0.34 -0.75 4.35 3.82 3i20P1 LEU 54 HB2 -0.24 -0.07 0.09 -0.04 1.64 1.37 3i20P1 LEU 54 HB3 -0.50 0.00 0.07 -0.04 1.64 1.18 3i20P1 LEU 54 HG -0.16 0.02 -0.00 -0.04 1.64 1.47 3i20P1 LEU 54 HD13 -0.17 0.01 0.01 -0.04 0.93 0.74 3i20P1 LEU 54 HD23 -0.12 0.03 0.05 -0.04 0.89 0.81 3i20P1 HIS 55 H -0.07 0.64 -0.17 -0.55 8.41 8.26 3i20P1 HIS 55 HA 0.07 0.18 0.74 -0.75 4.63 4.87 3i20P1 HIS 55 HB2 0.04 0.04 0.10 -0.04 3.26 3.41 3i20P1 HIS 55 HB3 0.04 -0.00 0.16 -0.04 3.20 3.35 3i20P1 HIS 55 HD2 0.02 -0.00 0.00 -0.04 6.97 6.95 3i20P1 HIS 55 HE1 0.02 0.03 -0.04 -0.04 7.75 7.71 3i20P1 SER 56 H 0.19 0.38 -0.59 -0.55 8.46 7.90 3i20P1 SER 56 HA 0.13 -0.07 0.45 -0.75 4.49 4.25 3i20P1 SER 56 HB2 0.14 0.16 0.08 -0.04 3.95 4.28 3i20P1 SER 56 HB3 0.08 -0.05 -0.01 -0.04 3.93 3.91 3i20P1 ALA 57 H 0.14 0.06 0.22 -0.55 8.40 8.28 3i20P1 ALA 57 HA 0.21 -0.11 0.69 -0.75 4.34 4.37 3i20P1 ALA 57 HB3 0.05 0.13 0.03 -0.04 1.41 1.58 3i20P1 PHE 58 H 0.30 0.13 0.15 -0.55 8.34 8.37 3i20P1 PHE 58 HA 0.11 0.11 0.97 -0.75 4.62 5.05 3i20P1 PHE 58 HB2 0.13 0.06 0.19 -0.04 3.15 3.48 3i20P1 PHE 58 HB3 0.27 -0.09 0.11 -0.04 3.06 3.31 3i20P1 PHE 58 HD2 0.11 -0.05 -0.10 -0.04 7.28 7.20 3i20P1 PHE 58 HE2 -0.10 0.04 -0.12 -0.04 7.38 7.15 3i20P1 PHE 58 HZ -0.42 0.08 -0.10 -0.04 7.32 6.84 3i20P1 THR 59 H 0.24 0.39 0.36 -0.55 8.28 8.72 3i20P1 THR 59 HA -0.07 0.42 1.16 -0.75 4.39 5.15 3i20P1 THR 59 HB 0.08 -0.14 0.05 -0.04 4.32 4.27 3i20P1 THR 59 HG23 0.01 0.00 -0.16 -0.04 1.22 1.04 3i20P1 VAL 60 H -0.02 0.61 0.34 -0.55 8.24 8.62 3i20P1 VAL 60 HA 0.15 0.30 0.79 -0.75 4.13 4.62 3i20P1 VAL 60 HB 0.25 -0.05 0.02 -0.04 2.12 2.30 3i20P1 VAL 60 HG13 0.33 0.07 -0.41 -0.04 0.97 0.92 3i20P1 VAL 60 HG23 0.41 -0.00 -0.27 -0.04 0.95 1.05 3i20P1 ARG 61 H 0.09 0.77 0.28 -0.55 8.46 9.05 3i20P1 ARG 61 HA 0.09 0.07 0.72 -0.75 4.34 4.47 3i20P1 ARG 61 HB2 0.04 0.12 0.11 -0.04 1.90 2.13 3i20P1 ARG 61 HB3 0.03 0.02 -0.03 -0.04 1.80 1.77 3i20P1 ARG 61 HG2 0.04 -0.04 -0.03 -0.04 1.67 1.60 3i20P1 ARG 61 HG3 0.03 0.04 -0.06 -0.04 1.67 1.63 3i20P1 ARG 61 HD2 0.00 0.11 -0.08 -0.04 3.22 3.21 3i20P1 ARG 61 HD3 0.02 -0.21 0.00 -0.04 3.22 2.99 3i20P1 LYS 62 H 0.05 -0.15 0.17 -0.55 8.42 7.94 3i20P1 LYS 62 HA -0.03 0.25 1.08 -0.75 4.32 4.87 3i20P1 LYS 62 HB2 -0.14 0.04 -0.31 -0.04 1.87 1.41 3i20P1 LYS 62 HB3 -0.06 -0.00 0.04 -0.04 1.79 1.72 3i20P1 LYS 62 HG2 -0.17 -0.02 -0.36 -0.04 1.46 0.87 3i20P1 LYS 62 HG3 -0.29 0.18 -0.03 -0.04 1.46 1.27 3i20P1 LYS 62 HD2 -1.29 -0.03 -0.08 -0.04 1.69 0.25 3i20P1 LYS 62 HD3 -0.34 -0.03 -0.08 -0.04 1.68 1.18 3i20P1 LYS 62 HE2 -0.27 -0.00 -0.00 -0.04 2.99 2.68 3i20P1 LYS 62 HE3 -0.22 0.01 -0.03 -0.04 2.99 2.71 3i20P1 ILE 63 H -0.00 -0.25 0.17 -0.55 8.25 7.62 3i20P1 ILE 63 HA -0.01 -0.04 -0.06 -0.75 4.18 3.31 3i20P1 ILE 63 HB -0.02 0.18 0.05 -0.04 1.89 2.05 3i20P1 ILE 63 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.43 3i20P1 ILE 63 HG13 -0.01 -0.13 -0.21 -0.04 1.21 0.83 3i20P1 ILE 63 HG23 -0.01 -0.02 -0.06 -0.04 0.93 0.79 3i20P1 ILE 63 HD13 -0.01 0.02 -0.01 -0.04 0.88 0.84 3i20P1 SER 64 H -0.04 0.02 -0.15 -0.55 8.46 7.75 3i20P1 SER 64 HA -0.06 0.08 0.55 -0.75 4.49 4.30 3i20P1 SER 64 HB2 -0.12 0.00 -0.00 -0.04 3.95 3.79 3i20P1 SER 64 HB3 -0.05 -0.00 0.04 -0.04 3.93 3.88 3i20P1 ASN 65 H -0.04 0.08 0.10 -0.55 8.53 8.13 3i20P1 ASN 65 HA -0.02 -0.04 0.34 -0.75 4.76 4.28 3i20P1 ASN 65 HB2 -0.01 0.02 -0.00 -0.04 2.88 2.84 3i20P1 ASN 65 HB3 -0.02 0.00 0.11 -0.04 2.79 2.85 3i20P1 ASN 65 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 3i20P1 ASN 65 HD22 -0.01 0.01 0.00 -0.04 7.74 7.70 3i20P1 GLY 66 H -0.01 0.11 0.03 -0.55 8.43 8.00 3i20P1 GLY 66 HA2 -0.01 -0.05 0.40 -0.51 4.01 3.85 3i20P1 GLY 66 HA3 -0.01 0.15 0.93 -0.51 4.01 4.58 3i20P1 GLU 67 H -0.01 0.28 -0.00 -0.55 8.60 8.33 3i20P1 GLU 67 HA -0.01 0.14 0.67 -0.75 4.29 4.34 3i20P1 GLU 67 HB2 -0.00 0.02 -0.23 -0.04 2.09 1.84 3i20P1 GLU 67 HB3 -0.00 0.05 0.04 -0.04 1.99 2.03 3i20P1 GLU 67 HG2 -0.00 0.05 0.06 -0.04 2.34 2.41 3i20P1 GLU 67 HG3 -0.00 -0.47 0.24 -0.04 2.34 2.06 3i20P1 GLY 68 H -0.00 0.12 0.16 -0.55 8.43 8.16 3i20P1 GLY 68 HA2 0.00 -0.19 0.18 -0.51 4.01 3.49 3i20P1 GLY 68 HA3 0.01 0.05 0.36 -0.51 4.01 3.92 3i20P1 VAL 69 H 0.03 -0.14 0.21 -0.55 8.24 7.79 3i20P1 VAL 69 HA 0.03 0.13 0.63 -0.75 4.13 4.16 3i20P1 VAL 69 HB 0.04 0.15 0.13 -0.04 2.12 2.40 3i20P1 VAL 69 HG13 0.02 0.00 -0.06 -0.04 0.97 0.89 3i20P1 VAL 69 HG23 0.17 0.02 -0.19 -0.04 0.95 0.91 3i20P1 GLU 70 H 0.02 0.15 0.16 -0.55 8.60 8.39 3i20P1 GLU 70 HA 0.08 0.36 0.97 -0.75 4.29 4.94 3i20P1 GLU 70 HB2 -0.01 0.00 0.03 -0.04 2.09 2.08 3i20P1 GLU 70 HB3 -0.00 0.02 -0.03 -0.04 1.99 1.93 3i20P1 GLU 70 HG2 0.04 -0.01 -0.09 -0.04 2.34 2.25 3i20P1 GLU 70 HG3 0.03 -0.13 -0.08 -0.04 2.34 2.12 3i20P1 ARG 71 H -0.13 0.43 0.33 -0.55 8.46 8.54 3i20P1 ARG 71 HA -0.32 0.15 0.54 -0.75 4.34 3.96 3i20P1 ARG 71 HB2 -0.62 0.08 -0.19 -0.04 1.90 1.14 3i20P1 ARG 71 HB3 -1.18 -0.03 -0.01 -0.04 1.80 0.54 3i20P1 ARG 71 HG2 -1.13 -0.06 -0.16 -0.04 1.67 0.28 3i20P1 ARG 71 HG3 -0.50 0.03 0.05 -0.04 1.67 1.21 3i20P1 ARG 71 HD2 -0.48 0.03 -0.07 -0.04 3.22 2.66 3i20P1 ARG 71 HD3 -1.15 -0.01 -0.10 -0.04 3.22 1.91 3i20P1 VAL 72 H -0.45 0.23 -0.01 -0.55 8.24 7.45 3i20P1 VAL 72 HA -0.32 0.39 1.18 -0.75 4.13 4.63 3i20P1 VAL 72 HB -0.12 0.09 -0.02 -0.04 2.12 2.02 3i20P1 VAL 72 HG13 -0.09 -0.03 -0.26 -0.04 0.97 0.55 3i20P1 VAL 72 HG23 -0.14 -0.01 0.07 -0.04 0.95 0.82 3i20P1 PHE 73 H -0.63 0.15 0.03 -0.55 8.34 7.34 3i20P1 PHE 73 HA -0.22 0.08 0.48 -0.75 4.62 4.21 3i20P1 PHE 73 HB2 -0.91 -0.10 -0.06 -0.04 3.15 2.04 3i20P1 PHE 73 HB3 -0.21 0.05 -0.04 -0.04 3.06 2.82 3i20P1 PHE 73 HD2 -0.71 0.01 -0.09 -0.04 7.28 6.45 3i20P1 PHE 73 HE2 -0.23 0.03 -0.12 -0.04 7.38 7.02 3i20P1 PHE 73 HZ -0.54 0.02 -0.10 -0.04 7.32 6.66 3i20P1 GLN 74 H 0.07 0.18 0.12 -0.55 8.47 8.29 3i20P1 GLN 74 HA 0.07 0.18 0.91 -0.75 4.36 4.77 3i20P1 GLN 74 HB2 0.07 -0.07 0.23 -0.04 2.15 2.34 3i20P1 GLN 74 HB3 0.09 0.06 0.06 -0.04 2.02 2.18 3i20P1 GLN 74 HG2 -0.00 0.03 -0.08 -0.04 2.40 2.30 3i20P1 GLN 74 HG3 0.03 -0.01 0.02 -0.04 2.39 2.39 3i20P1 GLN 74 HE21 0.05 0.01 -0.05 -0.04 6.97 6.93 3i20P1 GLN 74 HE22 0.05 -0.03 -0.02 -0.04 7.69 7.65 3i20P1 THR 75 H 0.16 0.43 0.21 -0.55 8.28 8.53 3i20P1 THR 75 HA 0.24 0.02 -0.05 -0.75 4.39 3.84 3i20P1 THR 75 HB 0.27 0.01 -0.00 -0.04 4.32 4.56 3i20P1 THR 75 HG23 0.36 0.07 -0.32 -0.04 1.22 1.28 3i20P1 HIS 76 H 0.11 0.19 -0.10 -0.55 8.41 8.06 3i20P1 HIS 76 HA 0.07 0.15 0.83 -0.75 4.63 4.92 3i20P1 HIS 76 HB2 0.03 0.12 0.14 -0.04 3.26 3.50 3i20P1 HIS 76 HB3 0.02 0.09 0.25 -0.04 3.20 3.53 3i20P1 HIS 76 HD2 0.01 0.08 0.06 -0.04 6.97 7.08 3i20P1 HIS 76 HE1 -0.01 0.29 0.07 -0.04 7.75 8.04 3i20P1 SER 77 H 0.12 0.53 -0.23 -0.55 8.46 8.33 3i20P1 SER 77 HA 0.10 0.15 0.53 -0.75 4.49 4.51 3i20P1 SER 77 HB2 0.09 -0.00 0.14 -0.04 3.95 4.13 3i20P1 SER 77 HB3 0.10 0.32 0.26 -0.04 3.93 4.57 3i20P1 PRO 78 HA 0.11 0.09 0.33 -0.51 4.44 4.46 3i20P1 PRO 78 HB2 0.04 0.01 -0.01 -0.04 2.28 2.28 3i20P1 PRO 78 HB3 0.04 0.04 0.12 -0.04 2.02 2.18 3i20P1 PRO 78 HG2 0.03 0.03 0.10 -0.04 2.03 2.15 3i20P1 PRO 78 HG3 0.05 0.12 0.14 -0.04 2.03 2.30 3i20P1 PRO 78 HD2 0.06 0.05 0.20 -0.04 3.68 3.95 3i20P1 PRO 78 HD3 0.07 0.20 0.32 -0.04 3.65 4.20 3i20P1 VAL 79 H 0.12 0.05 -0.49 -0.55 8.24 7.37 3i20P1 VAL 79 HA 0.28 0.10 0.47 -0.75 4.13 4.23 3i20P1 VAL 79 HB 0.16 0.13 0.12 -0.04 2.12 2.49 3i20P1 VAL 79 HG13 0.08 -0.02 -0.00 -0.04 0.97 0.99 3i20P1 VAL 79 HG23 0.13 -0.01 -0.16 -0.04 0.95 0.87 3i20P1 VAL 80 H 0.15 0.52 -0.30 -0.55 8.24 8.05 3i20P1 VAL 80 HA 0.06 0.11 0.64 -0.75 4.13 4.19 3i20P1 VAL 80 HB 0.10 0.28 0.15 -0.04 2.12 2.61 3i20P1 VAL 80 HG13 0.03 0.01 -0.27 -0.04 0.97 0.70 3i20P1 VAL 80 HG23 0.06 -0.05 -0.07 -0.04 0.95 0.86 3i20P1 ASP 81 H 0.14 0.15 -0.05 -0.55 8.40 8.09 3i20P1 ASP 81 HA 0.16 -0.01 0.36 -0.75 4.63 4.38 3i20P1 ASP 81 HB2 0.42 -0.01 -0.12 -0.04 2.71 2.96 3i20P1 ASP 81 HB3 -0.20 0.31 0.10 -0.04 2.70 2.87 3i20P1 SER 82 H -0.08 0.77 0.05 -0.55 8.46 8.66 3i20P1 SER 82 HA -0.02 0.19 1.03 -0.75 4.49 4.93 3i20P1 SER 82 HB2 -0.06 0.02 -0.16 -0.04 3.95 3.71 3i20P1 SER 82 HB3 -0.11 -0.03 0.06 -0.04 3.93 3.81 3i20P1 ILE 83 H -0.02 0.30 0.13 -0.55 8.25 8.11 3i20P1 ILE 83 HA -0.10 0.15 0.70 -0.75 4.18 4.18 3i20P1 ILE 83 HB -0.06 0.10 -0.18 -0.04 1.89 1.72 3i20P1 ILE 83 HG12 -0.25 0.02 -0.09 -0.04 1.49 1.13 3i20P1 ILE 83 HG13 -0.42 -0.07 -0.11 -0.04 1.21 0.57 3i20P1 ILE 83 HG23 0.07 -0.01 -0.06 -0.04 0.93 0.89 3i20P1 ILE 83 HD13 -0.27 0.02 -0.37 -0.04 0.88 0.21 3i20P1 SER 84 H -0.09 0.45 0.20 -0.55 8.46 8.47 3i20P1 SER 84 HA -0.02 0.18 0.84 -0.75 4.49 4.73 3i20P1 SER 84 HB2 -0.03 -0.10 0.09 -0.04 3.95 3.86 3i20P1 SER 84 HB3 -0.03 0.06 -0.06 -0.04 3.93 3.86 3i20P1 VAL 85 H -0.02 0.11 0.15 -0.55 8.24 7.93 3i20P1 VAL 85 HA -0.08 0.15 0.64 -0.75 4.13 4.09 3i20P1 VAL 85 HB 0.01 0.12 0.03 -0.04 2.12 2.24 3i20P1 VAL 85 HG13 -0.01 -0.01 0.07 -0.04 0.97 0.98 3i20P1 VAL 85 HG23 -0.01 -0.01 -0.11 -0.04 0.95 0.77 3i20P1 LYS 86 H -0.02 0.09 0.06 -0.55 8.42 7.99 3i20P1 LYS 86 HA -0.02 0.01 0.37 -0.75 4.32 3.92 3i20P1 LYS 86 HB2 -0.03 0.33 0.17 -0.04 1.87 2.30 3i20P1 LYS 86 HB3 -0.02 0.01 -0.06 -0.04 1.79 1.67 3i20P1 LYS 86 HG2 -0.04 -0.10 -0.55 -0.04 1.46 0.74 3i20P1 LYS 86 HG3 -0.03 0.08 -0.20 -0.04 1.46 1.27 3i20P1 LYS 86 HD2 -0.02 0.03 -0.05 -0.04 1.69 1.61 3i20P1 LYS 86 HD3 -0.02 -0.09 -0.03 -0.04 1.68 1.50 3i20P1 LYS 86 HE2 -0.03 -0.04 -0.12 -0.04 2.99 2.76 3i20P1 LYS 86 HE3 -0.03 0.05 -0.10 -0.04 2.99 2.87 3i20P1 ARG 87 H -0.02 0.41 0.11 -0.55 8.46 8.40 3i20P1 ARG 87 HA -0.01 0.13 0.72 -0.75 4.34 4.43 3i20P1 ARG 87 HB2 -0.01 0.06 -0.10 -0.04 1.90 1.82 3i20P1 ARG 87 HB3 -0.01 0.04 0.03 -0.04 1.80 1.82 3i20P1 ARG 87 HG2 -0.00 0.03 -0.19 -0.04 1.67 1.46 3i20P1 ARG 87 HG3 -0.01 -0.06 0.07 -0.04 1.67 1.64 3i20P1 ARG 87 HD2 -0.01 -0.00 -0.02 -0.04 3.22 3.14 3i20P1 ARG 87 HD3 -0.01 0.03 -0.05 -0.04 3.22 3.15 3i20P1 ARG 88 H -0.00 0.15 0.10 -0.55 8.46 8.15 3i20P1 ARG 88 HA 0.00 0.14 0.70 -0.75 4.34 4.42 3i20P1 ARG 88 HB2 -0.00 -0.03 0.04 -0.04 1.90 1.86 3i20P1 ARG 88 HB3 0.00 -0.15 0.19 -0.04 1.80 1.80 3i20P1 ARG 88 HG2 0.01 0.13 -0.05 -0.04 1.67 1.71 3i20P1 ARG 88 HG3 0.01 0.04 -0.05 -0.04 1.67 1.62 3i20P1 ARG 88 HD2 0.00 -0.10 -0.03 -0.04 3.22 3.05 3i20P1 ARG 88 HD3 0.00 0.08 -0.03 -0.04 3.22 3.23 3i20P1 GLY 89 H 0.00 0.09 -0.14 -0.55 8.43 7.84 3i20P1 GLY 89 HA2 0.01 0.24 0.21 -0.51 4.01 3.96 3i20P1 GLY 89 HA3 0.01 0.28 -0.06 -0.51 4.01 3.73 3i20P1 ALA 90 H 0.02 0.46 -0.04 -0.55 8.40 8.29 3i20P1 ALA 90 HA 0.02 0.10 0.75 -0.75 4.34 4.45 3i20P1 ALA 90 HB3 0.02 -0.02 -0.28 -0.04 1.41 1.09 3i20P1 VAL 91 H 0.03 -0.03 0.12 -0.55 8.24 7.81 3i20P1 VAL 91 HA 0.06 0.26 1.08 -0.75 4.13 4.78 3i20P1 VAL 91 HB 0.09 0.02 -0.28 -0.04 2.12 1.91 3i20P1 VAL 91 HG13 0.08 0.01 -0.28 -0.04 0.97 0.74 3i20P1 VAL 91 HG23 0.03 -0.04 -0.26 -0.04 0.95 0.64 3i20P1 ARG 92 H 0.02 -0.02 0.10 -0.55 8.46 8.01 3i20P1 ARG 92 HA 0.01 -0.04 0.34 -0.75 4.34 3.90 3i20P1 ARG 92 HB2 0.00 -0.01 0.11 -0.04 1.90 1.96 3i20P1 ARG 92 HB3 0.01 -0.03 0.03 -0.04 1.80 1.77 3i20P1 ARG 92 HG2 0.01 0.13 -0.61 -0.04 1.67 1.16 3i20P1 ARG 92 HG3 -0.01 0.01 0.18 -0.04 1.67 1.81 3i20P1 ARG 92 HD2 0.00 -0.04 -0.06 -0.04 3.22 3.08 3i20P1 ARG 92 HD3 -0.00 0.02 -0.08 -0.04 3.22 3.11 3i20P1 LYS 93 H 0.02 0.10 -0.20 -0.55 8.42 7.79 3i20P1 LYS 93 HA 0.02 -0.03 0.37 -0.75 4.32 3.92 3i20P1 LYS 93 HB2 0.02 0.46 0.15 -0.04 1.87 2.45 3i20P1 LYS 93 HB3 0.12 -0.03 -0.32 -0.04 1.79 1.52 3i20P1 LYS 93 HG2 0.20 -0.01 -0.11 -0.04 1.46 1.50 3i20P1 LYS 93 HG3 0.05 -0.18 -0.18 -0.04 1.46 1.11 3i20P1 LYS 93 HD2 0.02 -0.09 0.08 -0.04 1.69 1.66 3i20P1 LYS 93 HD3 -0.01 0.09 0.14 -0.04 1.68 1.86 3i20P1 LYS 93 HE2 -0.16 0.09 0.05 -0.04 2.99 2.92 3i20P1 LYS 93 HE3 -0.04 -0.05 0.04 -0.04 2.99 2.90 3i20P1 ALA 94 H 0.01 0.15 0.11 -0.55 8.40 8.12 3i20P1 ALA 94 HA 0.00 0.07 0.32 -0.75 4.34 3.97 3i20P1 ALA 94 HB3 -0.00 0.01 0.11 -0.04 1.41 1.48 3i20P1 LYS 95 H -0.06 0.10 -0.02 -0.55 8.42 7.88 3i20P1 LYS 95 HA -0.28 0.26 0.88 -0.75 4.32 4.43 3i20P1 LYS 95 HB2 -0.20 -0.04 0.15 -0.04 1.87 1.74 3i20P1 LYS 95 HB3 -1.04 -0.04 0.06 -0.04 1.79 0.73 3i20P1 LYS 95 HG2 -0.33 0.02 0.03 -0.04 1.46 1.14 3i20P1 LYS 95 HG3 -0.38 0.04 0.16 -0.04 1.46 1.24 3i20P1 LYS 95 HD2 -0.07 -0.15 -0.22 -0.04 1.69 1.21 3i20P1 LYS 95 HD3 -0.00 0.04 -0.01 -0.04 1.68 1.67 3i20P1 LYS 95 HE2 0.03 0.05 -0.02 -0.04 2.99 3.02 3i20P1 LYS 95 HE3 -0.03 -0.29 0.10 -0.04 2.99 2.73 3i20P1 LEU 96 H -0.22 0.71 0.15 -0.55 8.37 8.46 3i20P1 LEU 96 HA 0.01 0.13 0.45 -0.75 4.35 4.18 3i20P1 LEU 96 HB2 -0.12 -0.00 0.22 -0.04 1.64 1.69 3i20P1 LEU 96 HB3 -0.30 -0.04 0.18 -0.04 1.64 1.45 3i20P1 LEU 96 HG -0.07 0.03 -0.09 -0.04 1.64 1.47 3i20P1 LEU 96 HD13 0.09 -0.00 -0.40 -0.04 0.93 0.58 3i20P1 LEU 96 HD23 -0.02 0.01 -0.09 -0.04 0.89 0.74 3i20P1 TYR 97 H -0.05 0.39 -0.38 -0.55 8.29 7.69 3i20P1 TYR 97 HA -0.02 0.08 0.33 -0.75 4.56 4.19 3i20P1 TYR 97 HB2 0.08 0.06 0.05 -0.04 3.06 3.20 3i20P1 TYR 97 HB3 0.04 0.01 0.05 -0.04 2.98 3.04 3i20P1 TYR 97 HD2 0.02 0.01 -0.04 -0.04 7.15 7.11 3i20P1 TYR 97 HE2 0.02 0.00 -0.04 -0.04 6.85 6.79 3i20P1 TYR 98 H 0.09 0.13 -0.45 -0.55 8.29 7.51 3i20P1 TYR 98 HA 0.07 0.09 0.23 -0.75 4.56 4.20 3i20P1 TYR 98 HB2 0.04 0.06 0.10 -0.04 3.06 3.22 3i20P1 TYR 98 HB3 0.05 -0.02 0.05 -0.04 2.98 3.02 3i20P1 TYR 98 HD2 0.02 -0.01 -0.05 -0.04 7.15 7.06 3i20P1 TYR 98 HE2 0.00 0.05 -0.09 -0.04 6.85 6.78 3i20P1 LEU 99 H -0.26 0.31 -0.64 -0.55 8.37 7.24 3i20P1 LEU 99 HA -0.12 0.23 0.66 -0.75 4.35 4.36 3i20P1 LEU 99 HB2 -0.22 0.19 0.06 -0.04 1.64 1.62 3i20P1 LEU 99 HB3 -0.10 -0.09 0.00 -0.04 1.64 1.41 3i20P1 LEU 99 HG -0.13 0.09 0.03 -0.04 1.64 1.59 3i20P1 LEU 99 HD13 -0.64 0.01 -0.17 -0.04 0.93 0.09 3i20P1 LEU 99 HD23 -0.19 -0.00 -0.02 -0.04 0.89 0.64 3i20P1 ARG 100 H 0.00 0.46 -0.12 -0.55 8.46 8.25 3i20P1 ARG 100 HA 0.00 0.03 0.48 -0.75 4.34 4.10 3i20P1 ARG 100 HB2 0.03 0.17 0.12 -0.04 1.90 2.18 3i20P1 ARG 100 HB3 0.01 -0.03 0.12 -0.04 1.80 1.86 3i20P1 ARG 100 HG2 0.03 -0.08 0.02 -0.04 1.67 1.60 3i20P1 ARG 100 HG3 0.05 -0.02 0.03 -0.04 1.67 1.69 3i20P1 ARG 100 HD2 0.04 0.09 0.09 -0.04 3.22 3.40 3i20P1 ARG 100 HD3 -0.00 -0.01 0.02 -0.04 3.22 3.19 3i20P1 GLU 101 H 0.03 0.17 -0.64 -0.55 8.60 7.61 3i20P1 GLU 101 HA 0.02 0.21 0.90 -0.75 4.29 4.66 3i20P1 GLU 101 HB2 0.05 0.08 0.10 -0.04 2.09 2.28 3i20P1 GLU 101 HB3 0.03 0.00 0.12 -0.04 1.99 2.10 3i20P1 GLU 101 HG2 0.03 0.02 -0.12 -0.04 2.34 2.23 3i20P1 GLU 101 HG3 0.05 -0.14 -0.25 -0.04 2.34 1.95 3i20P1 ARG 102 H 0.01 0.11 -0.33 -0.55 8.46 7.69 3i20P1 ARG 102 HA 0.03 0.28 1.13 -0.75 4.34 5.02 3i20P1 ARG 102 HB2 0.01 -0.02 -0.06 -0.04 1.90 1.79 3i20P1 ARG 102 HB3 0.03 -0.02 -0.42 -0.04 1.80 1.35 3i20P1 ARG 102 HG2 0.06 0.10 -0.52 -0.04 1.67 1.27 3i20P1 ARG 102 HG3 0.04 -0.03 -0.03 -0.04 1.67 1.62 3i20P1 ARG 102 HD2 0.12 -0.03 -0.01 -0.04 3.22 3.25 3i20P1 ARG 102 HD3 0.07 0.12 -0.13 -0.04 3.22 3.24 3i20P1 THR 103 H 0.00 0.04 0.06 -0.55 8.28 7.83 3i20P1 THR 103 HA -0.00 -0.09 0.41 -0.75 4.39 3.96 3i20P1 THR 103 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 3i20P1 THR 103 HG23 0.01 -0.00 -0.19 -0.04 1.22 1.00 3i20P1 GLY 104 H -0.00 0.04 0.03 -0.55 8.43 7.95 3i20P1 GLY 104 HA2 -0.00 0.01 0.31 -0.51 4.01 3.82 3i20P1 GLY 104 HA3 -0.00 0.10 0.37 -0.51 4.01 3.98 3i20P1 LYS 105 H 0.00 0.14 0.11 -0.55 8.42 8.12 3i20P1 LYS 105 HA 0.01 0.03 0.43 -0.75 4.32 4.03 3i20P1 LYS 105 HB2 0.01 0.07 0.02 -0.04 1.87 1.92 3i20P1 LYS 105 HB3 0.01 0.03 0.04 -0.04 1.79 1.82 3i20P1 LYS 105 HG2 0.00 -0.00 -0.06 -0.04 1.46 1.36 3i20P1 LYS 105 HG3 0.00 0.04 0.01 -0.04 1.46 1.47 3i20P1 LYS 105 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 3i20P1 LYS 105 HD3 0.00 -0.07 0.14 -0.04 1.68 1.71 3i20P1 LYS 105 HE2 -0.00 -0.01 0.04 -0.04 2.99 2.98 3i20P1 LYS 105 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 3i20P1 ALA 106 H 0.01 0.37 0.32 -0.55 8.40 8.56 3i20P1 ALA 106 HA 0.03 0.03 0.48 -0.75 4.34 4.12 3i20P1 ALA 106 HB3 0.03 0.03 0.15 -0.04 1.41 1.58 3i20P1 ALA 107 H 0.01 0.16 -1.17 -0.55 8.40 6.85 3i20P1 ALA 107 HA 0.01 0.20 0.62 -0.75 4.34 4.41 3i20P1 ALA 107 HB3 -0.00 -0.08 -0.23 -0.04 1.41 1.06 3i20P1 ARG 108 H 0.01 0.31 -0.37 -0.55 8.46 7.86 3i20P1 ARG 108 HA 0.00 0.02 0.43 -0.75 4.34 4.04 3i20P1 ARG 108 HB2 0.01 0.13 0.03 -0.04 1.90 2.03 3i20P1 ARG 108 HB3 0.01 0.02 0.00 -0.04 1.80 1.79 3i20P1 ARG 108 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 3i20P1 ARG 108 HG3 0.00 -0.10 -0.06 -0.04 1.67 1.47 3i20P1 ARG 108 HD2 0.00 -0.17 0.10 -0.04 3.22 3.11 3i20P1 ARG 108 HD3 0.01 0.18 0.20 -0.04 3.22 3.56 3i20P1 ILE 109 H 0.01 0.15 0.16 -0.55 8.25 8.02 3i20P1 ILE 109 HA 0.04 0.19 0.84 -0.75 4.18 4.49 3i20P1 ILE 109 HB 0.04 0.05 0.09 -0.04 1.89 2.02 3i20P1 ILE 109 HG12 0.01 -0.11 0.10 -0.04 1.49 1.45 3i20P1 ILE 109 HG13 0.01 0.14 -0.12 -0.04 1.21 1.21 3i20P1 ILE 109 HG23 0.02 0.02 -0.17 -0.04 0.93 0.76 3i20P1 ILE 109 HD13 0.00 0.03 0.03 -0.04 0.88 0.90 3i20P1 LYS 110 H 0.03 0.17 0.14 -0.55 8.42 8.20 3i20P1 LYS 110 HA 0.01 0.03 0.39 -0.75 4.32 3.99 3i20P1 LYS 110 HB2 0.02 0.04 0.07 -0.04 1.87 1.95 3i20P1 LYS 110 HB3 0.01 0.04 0.16 -0.04 1.79 1.96 3i20P1 LYS 110 HG2 0.02 0.00 0.08 -0.04 1.46 1.52 3i20P1 LYS 110 HG3 0.01 0.02 0.03 -0.04 1.46 1.49 3i20P1 LYS 110 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 3i20P1 LYS 110 HD3 0.01 -0.01 -0.03 -0.04 1.68 1.61 3i20P1 LYS 110 HE2 0.01 0.02 -0.01 -0.04 2.99 2.97 3i20P1 LYS 110 HE3 0.01 0.00 0.00 -0.04 2.99 2.96 3i20P1 GLU 111 H 0.01 0.11 0.19 -0.55 8.60 8.36 3i20P1 GLU 111 HA 0.01 0.27 0.76 -0.75 4.29 4.57 3i20P1 GLU 111 HB2 0.00 -0.03 0.03 -0.04 2.09 2.05 3i20P1 GLU 111 HB3 0.00 -0.07 0.15 -0.04 1.99 2.03 3i20P1 GLU 111 HG2 0.00 -0.00 0.02 -0.04 2.34 2.32 3i20P1 GLU 111 HG3 0.00 0.10 -0.08 -0.04 2.34 2.31 3i20P1 ARG 112 H 0.00 0.35 0.22 -0.55 8.46 8.48 3i20P1 ARG 112 HA 0.01 0.18 0.44 -0.75 4.34 4.21 3i20P1 ARG 112 HB2 0.01 0.05 -0.04 -0.04 1.90 1.87 3i20P1 ARG 112 HB3 0.01 -0.05 -0.09 -0.04 1.80 1.62 3i20P1 ARG 112 HG2 0.01 -0.05 -0.07 -0.04 1.67 1.52 3i20P1 ARG 112 HG3 0.01 -0.01 -0.49 -0.04 1.67 1.14 3i20P1 ARG 112 HD2 0.01 -0.06 -0.03 -0.04 3.22 3.10 3i20P1 ARG 112 HD3 0.01 0.13 -0.24 -0.04 3.22 3.09 3i20P1 LEU 113 H 0.00 -0.00 -0.10 -0.55 8.37 7.72 3i20P1 LEU 113 HA 0.00 -0.05 0.31 -0.75 4.35 3.86 3i20P1 LEU 113 HB2 0.00 0.00 0.07 -0.04 1.64 1.68 3i20P1 LEU 113 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 3i20P1 LEU 113 HG 0.00 0.14 -0.01 -0.04 1.64 1.73 3i20P1 LEU 113 HD13 0.00 -0.01 -0.01 -0.04 0.93 0.86 3i20P1 LEU 113 HD23 0.00 -0.07 -0.30 -0.04 0.89 0.48 3i20P1 ASN 114 H 0.00 -0.02 -0.17 -0.55 8.53 7.79 3i20P1 ASN 114 HA 0.00 0.24 0.63 -0.75 4.76 4.88 3i20P1 ASN 114 HB2 0.00 -0.02 0.03 -0.04 2.88 2.86 3i20P1 ASN 114 HB3 0.00 0.24 -0.21 -0.04 2.79 2.78 3i20P1 ASN 114 HD21 0.00 -0.01 -0.05 -0.04 7.03 6.93 3i20P1 ASN 114 HD22 0.00 0.01 -0.03 -0.04 7.74 7.68