============================================================================= 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 -33.961 -45.973 -57.182 -99.200 -91.000 TRP 30 1.040 -46.180 -47.422 -68.729 -99.200 -91.000 TRP6 30 1.020 -46.696 -46.459 -70.807 -99.200 -91.000 PHE 42 1.000 -44.653 -38.384 -56.566 -99.200 -91.000 HIS 55 0.900 -41.992 -59.869 -52.623 -99.200 -91.000 PHE 58 1.000 -38.300 -46.095 -56.134 -99.200 -91.000 PHE 73 1.000 -43.093 -44.028 -57.297 -99.200 -91.000 HIS 76 0.900 -37.493 -55.588 -59.259 -99.200 -91.000 TYR 97 0.840 -38.639 -43.282 -42.157 -99.200 -91.000 TYR 98 0.840 -33.069 -36.111 -41.721 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1rP1 SER 1 HA 0.01 -0.04 0.13 -0.75 4.49 3.84 3i1rP1 SER 1 HB2 0.01 0.02 0.02 -0.04 3.95 3.95 3i1rP1 SER 1 HB3 0.01 0.03 0.13 -0.04 3.93 4.06 3i1rP1 ASN 2 H 0.00 -0.24 0.24 -0.55 8.53 7.99 3i1rP1 ASN 2 HA 0.00 0.08 0.47 -0.75 4.76 4.55 3i1rP1 ASN 2 HB2 0.00 0.14 -0.18 -0.04 2.88 2.80 3i1rP1 ASN 2 HB3 0.00 -0.04 -0.06 -0.04 2.79 2.65 3i1rP1 ASN 2 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 3i1rP1 ASN 2 HD22 0.00 -0.01 -0.06 -0.04 7.74 7.63 3i1rP1 ILE 3 H 0.00 0.04 0.25 -0.55 8.25 7.99 3i1rP1 ILE 3 HA -0.00 0.17 0.78 -0.75 4.18 4.37 3i1rP1 ILE 3 HB 0.00 0.03 0.13 -0.04 1.89 2.01 3i1rP1 ILE 3 HG12 -0.00 0.03 0.11 -0.04 1.49 1.59 3i1rP1 ILE 3 HG13 0.00 0.01 0.03 -0.04 1.21 1.21 3i1rP1 ILE 3 HG23 0.00 -0.00 0.03 -0.04 0.93 0.92 3i1rP1 ILE 3 HD13 0.00 -0.01 -0.12 -0.04 0.88 0.71 3i1rP1 ILE 4 H 0.00 -0.10 0.11 -0.55 8.25 7.71 3i1rP1 ILE 4 HA 0.00 0.17 0.59 -0.75 4.18 4.19 3i1rP1 ILE 4 HB 0.01 0.01 -0.05 -0.04 1.89 1.82 3i1rP1 ILE 4 HG12 0.01 0.03 0.05 -0.04 1.49 1.54 3i1rP1 ILE 4 HG13 0.01 0.12 0.11 -0.04 1.21 1.41 3i1rP1 ILE 4 HG23 0.02 -0.19 0.10 -0.04 0.93 0.82 3i1rP1 ILE 4 HD13 0.03 0.01 0.03 -0.04 0.88 0.91 3i1rP1 LYS 5 H -0.01 0.22 0.03 -0.55 8.42 8.11 3i1rP1 LYS 5 HA -0.03 0.02 0.39 -0.75 4.32 3.95 3i1rP1 LYS 5 HB2 -0.00 0.02 -0.41 -0.04 1.87 1.44 3i1rP1 LYS 5 HB3 -0.01 0.06 0.19 -0.04 1.79 1.99 3i1rP1 LYS 5 HG2 -0.01 0.10 -0.02 -0.04 1.46 1.49 3i1rP1 LYS 5 HG3 -0.02 -0.02 -0.04 -0.04 1.46 1.34 3i1rP1 LYS 5 HD2 -0.01 -0.12 0.06 -0.04 1.69 1.57 3i1rP1 LYS 5 HD3 0.00 0.08 -0.04 -0.04 1.68 1.68 3i1rP1 LYS 5 HE2 0.00 0.02 -0.01 -0.04 2.99 2.96 3i1rP1 LYS 5 HE3 -0.01 0.07 -0.01 -0.04 2.99 3.00 3i1rP1 GLN 6 H -0.01 0.51 0.29 -0.55 8.47 8.71 3i1rP1 GLN 6 HA -0.02 0.00 0.42 -0.75 4.36 4.01 3i1rP1 GLN 6 HB2 -0.01 0.19 0.21 -0.04 2.15 2.50 3i1rP1 GLN 6 HB3 -0.01 0.14 -0.06 -0.04 2.02 2.05 3i1rP1 GLN 6 HG2 -0.01 -0.06 0.10 -0.04 2.40 2.39 3i1rP1 GLN 6 HG3 -0.01 0.00 0.08 -0.04 2.39 2.43 3i1rP1 GLN 6 HE21 -0.01 -0.04 -0.03 -0.04 6.97 6.86 3i1rP1 GLN 6 HE22 -0.01 0.06 0.04 -0.04 7.69 7.74 3i1rP1 LEU 7 H -0.02 -0.19 -1.53 -0.55 8.37 6.09 3i1rP1 LEU 7 HA -0.02 0.19 0.36 -0.75 4.35 4.13 3i1rP1 LEU 7 HB2 -0.01 0.47 0.17 -0.04 1.64 2.24 3i1rP1 LEU 7 HB3 -0.01 -0.17 -0.06 -0.04 1.64 1.36 3i1rP1 LEU 7 HG -0.00 -0.02 -0.01 -0.04 1.64 1.57 3i1rP1 LEU 7 HD13 -0.01 0.02 0.01 -0.04 0.93 0.92 3i1rP1 LEU 7 HD23 0.00 0.00 -0.04 -0.04 0.89 0.81 3i1rP1 GLU 8 H -0.04 0.10 -0.15 -0.55 8.60 7.97 3i1rP1 GLU 8 HA -0.08 0.22 0.70 -0.75 4.29 4.38 3i1rP1 GLU 8 HB2 -0.09 -0.01 0.21 -0.04 2.09 2.17 3i1rP1 GLU 8 HB3 -0.17 -0.01 0.10 -0.04 1.99 1.87 3i1rP1 GLU 8 HG2 -0.04 0.14 -0.05 -0.04 2.34 2.36 3i1rP1 GLU 8 HG3 -0.03 -0.38 0.14 -0.04 2.34 2.03 3i1rP1 GLN 9 H -0.06 0.81 0.18 -0.55 8.47 8.86 3i1rP1 GLN 9 HA -0.11 -0.04 0.29 -0.75 4.36 3.75 3i1rP1 GLN 9 HB2 -0.05 0.03 0.07 -0.04 2.15 2.16 3i1rP1 GLN 9 HB3 -0.05 -0.10 0.06 -0.04 2.02 1.89 3i1rP1 GLN 9 HG2 -0.03 0.15 -0.12 -0.04 2.40 2.36 3i1rP1 GLN 9 HG3 -0.03 0.08 -0.23 -0.04 2.39 2.16 3i1rP1 GLN 9 HE21 -0.01 -0.01 -0.04 -0.04 6.97 6.87 3i1rP1 GLN 9 HE22 -0.02 0.06 -0.04 -0.04 7.69 7.65 3i1rP1 GLU 10 H -0.04 0.16 -0.75 -0.55 8.60 7.42 3i1rP1 GLU 10 HA -0.03 0.07 0.52 -0.75 4.29 4.10 3i1rP1 GLU 10 HB2 -0.02 -0.05 0.11 -0.04 2.09 2.10 3i1rP1 GLU 10 HB3 -0.02 0.14 0.08 -0.04 1.99 2.15 3i1rP1 GLU 10 HG2 -0.03 0.04 -0.30 -0.04 2.34 2.01 3i1rP1 GLU 10 HG3 -0.03 0.01 -0.38 -0.04 2.34 1.90 3i1rP1 GLN 11 H -0.08 0.51 -0.31 -0.55 8.47 8.04 3i1rP1 GLN 11 HA -0.03 0.19 0.95 -0.75 4.36 4.71 3i1rP1 GLN 11 HB2 -0.09 0.08 0.15 -0.04 2.15 2.25 3i1rP1 GLN 11 HB3 -0.05 -0.06 0.08 -0.04 2.02 1.95 3i1rP1 GLN 11 HG2 -0.02 0.03 -0.09 -0.04 2.40 2.27 3i1rP1 GLN 11 HG3 -0.04 0.11 -0.05 -0.04 2.39 2.37 3i1rP1 GLN 11 HE21 0.00 -0.06 0.02 -0.04 6.97 6.90 3i1rP1 GLN 11 HE22 -0.01 0.03 0.04 -0.04 7.69 7.71 3i1rP1 MET 12 H -0.14 0.02 -0.00 -0.55 8.47 7.80 3i1rP1 MET 12 HA -0.52 0.00 0.45 -0.75 4.52 3.70 3i1rP1 MET 12 HB2 -0.17 0.07 0.09 -0.04 2.15 2.10 3i1rP1 MET 12 HB3 -0.27 0.11 -0.04 -0.04 2.03 1.79 3i1rP1 MET 12 HG2 -0.92 0.02 -0.08 -0.04 2.63 1.60 3i1rP1 MET 12 HG3 -0.30 -0.02 -0.12 -0.04 2.56 2.07 3i1rP1 MET 12 HE3 0.05 0.05 -0.06 -0.04 2.10 2.10 3i1rP1 LYS 13 H 0.46 0.04 0.18 -0.55 8.42 8.55 3i1rP1 LYS 13 HA 0.10 0.14 0.57 -0.75 4.32 4.38 3i1rP1 LYS 13 HB2 0.22 -0.09 0.07 -0.04 1.87 2.03 3i1rP1 LYS 13 HB3 0.11 -0.05 -0.00 -0.04 1.79 1.80 3i1rP1 LYS 13 HG2 0.15 0.08 0.03 -0.04 1.46 1.68 3i1rP1 LYS 13 HG3 0.40 -0.04 0.14 -0.04 1.46 1.92 3i1rP1 LYS 13 HD2 0.03 0.03 0.01 -0.04 1.69 1.72 3i1rP1 LYS 13 HD3 0.08 -0.04 -0.04 -0.04 1.68 1.64 3i1rP1 LYS 13 HE2 0.11 -0.00 -0.21 -0.04 2.99 2.85 3i1rP1 LYS 13 HE3 0.11 -0.14 -0.13 -0.04 2.99 2.79 3i1rP1 GLN 14 H 0.05 0.22 0.04 -0.55 8.47 8.23 3i1rP1 GLN 14 HA 0.04 0.17 0.85 -0.75 4.36 4.66 3i1rP1 GLN 14 HB2 0.01 -0.00 0.19 -0.04 2.15 2.31 3i1rP1 GLN 14 HB3 0.02 0.02 0.05 -0.04 2.02 2.06 3i1rP1 GLN 14 HG2 0.02 0.07 -0.20 -0.04 2.40 2.25 3i1rP1 GLN 14 HG3 0.02 -0.01 0.06 -0.04 2.39 2.42 3i1rP1 GLN 14 HE21 -0.01 -0.04 -0.04 -0.04 6.97 6.85 3i1rP1 GLN 14 HE22 -0.01 0.18 -0.11 -0.04 7.69 7.71 3i1rP1 ASP 15 H 0.03 -0.38 -0.02 -0.55 8.40 7.48 3i1rP1 ASP 15 HA 0.01 0.10 0.34 -0.75 4.63 4.32 3i1rP1 ASP 15 HB2 0.02 -0.01 0.12 -0.04 2.71 2.80 3i1rP1 ASP 15 HB3 0.02 0.16 -0.12 -0.04 2.70 2.72 3i1rP1 VAL 16 H 0.01 -0.32 0.02 -0.55 8.24 7.40 3i1rP1 VAL 16 HA -0.01 0.11 0.47 -0.75 4.13 3.94 3i1rP1 VAL 16 HB -0.19 0.08 0.00 -0.04 2.12 1.97 3i1rP1 VAL 16 HG13 -0.08 -0.02 -0.02 -0.04 0.97 0.82 3i1rP1 VAL 16 HG23 -0.04 -0.05 0.05 -0.04 0.95 0.87 3i1rP1 PRO 17 HA -0.03 0.03 0.38 -0.51 4.44 4.31 3i1rP1 PRO 17 HB2 0.03 -0.04 0.07 -0.04 2.28 2.30 3i1rP1 PRO 17 HB3 0.01 0.03 0.20 -0.04 2.02 2.22 3i1rP1 PRO 17 HG2 0.18 -0.09 -0.16 -0.04 2.03 1.92 3i1rP1 PRO 17 HG3 0.06 0.45 0.20 -0.04 2.03 2.70 3i1rP1 PRO 17 HD2 0.04 -0.05 0.26 -0.04 3.68 3.89 3i1rP1 PRO 17 HD3 0.02 0.28 0.35 -0.04 3.65 4.26 3i1rP1 SER 18 H -0.03 0.11 0.12 -0.55 8.46 8.11 3i1rP1 SER 18 HA -0.27 0.10 0.52 -0.75 4.49 4.09 3i1rP1 SER 18 HB2 -0.07 0.02 0.01 -0.04 3.95 3.87 3i1rP1 SER 18 HB3 -0.03 -0.00 0.08 -0.04 3.93 3.94 3i1rP1 PHE 19 H -0.38 0.05 0.05 -0.55 8.34 7.51 3i1rP1 PHE 19 HA -0.11 0.22 0.98 -0.75 4.62 4.95 3i1rP1 PHE 19 HB2 -0.13 -0.31 0.17 -0.04 3.15 2.83 3i1rP1 PHE 19 HB3 -0.16 0.07 -0.04 -0.04 3.06 2.89 3i1rP1 PHE 19 HD2 -0.26 -0.00 -0.36 -0.04 7.28 6.62 3i1rP1 PHE 19 HE2 -0.73 -0.01 -0.17 -0.04 7.38 6.43 3i1rP1 PHE 19 HZ -0.56 0.01 -0.11 -0.04 7.32 6.62 3i1rP1 ARG 20 H 0.10 -0.01 0.06 -0.55 8.46 8.06 3i1rP1 ARG 20 HA 0.04 0.02 0.39 -0.75 4.34 4.05 3i1rP1 ARG 20 HB2 0.01 -0.07 0.08 -0.04 1.90 1.88 3i1rP1 ARG 20 HB3 0.03 0.29 0.53 -0.04 1.80 2.61 3i1rP1 ARG 20 HG2 0.02 0.22 -0.24 -0.04 1.67 1.63 3i1rP1 ARG 20 HG3 0.02 -0.08 0.04 -0.04 1.67 1.61 3i1rP1 ARG 20 HD2 0.01 -0.01 0.00 -0.04 3.22 3.18 3i1rP1 ARG 20 HD3 0.02 0.14 -0.07 -0.04 3.22 3.27 3i1rP1 PRO 21 HA 0.03 0.06 0.41 -0.51 4.44 4.43 3i1rP1 PRO 21 HB2 0.01 0.12 -0.05 -0.04 2.28 2.32 3i1rP1 PRO 21 HB3 0.01 -0.03 0.05 -0.04 2.02 2.01 3i1rP1 PRO 21 HG2 0.02 -0.02 0.10 -0.04 2.03 2.09 3i1rP1 PRO 21 HG3 0.02 0.07 0.14 -0.04 2.03 2.22 3i1rP1 PRO 21 HD2 0.03 0.05 0.22 -0.04 3.68 3.94 3i1rP1 PRO 21 HD3 0.05 0.06 0.13 -0.04 3.65 3.85 3i1rP1 GLY 22 H 0.00 0.51 0.27 -0.55 8.43 8.66 3i1rP1 GLY 22 HA2 -0.00 0.01 0.37 -0.51 4.01 3.88 3i1rP1 GLY 22 HA3 0.01 0.11 0.67 -0.51 4.01 4.29 3i1rP1 ASP 23 H 0.01 0.37 -0.30 -0.55 8.40 7.92 3i1rP1 ASP 23 HA -0.01 -0.24 0.65 -0.75 4.63 4.28 3i1rP1 ASP 23 HB2 -0.01 0.15 0.06 -0.04 2.71 2.87 3i1rP1 ASP 23 HB3 -0.03 -0.19 0.20 -0.04 2.70 2.63 3i1rP1 THR 24 H -0.04 0.11 0.41 -0.55 8.28 8.20 3i1rP1 THR 24 HA -0.02 0.20 0.97 -0.75 4.39 4.79 3i1rP1 THR 24 HB -0.02 0.01 0.02 -0.04 4.32 4.29 3i1rP1 THR 24 HG23 -0.02 -0.12 0.09 -0.04 1.22 1.12 3i1rP1 VAL 25 H -0.09 -0.18 0.25 -0.55 8.24 7.66 3i1rP1 VAL 25 HA -0.12 0.13 0.71 -0.75 4.13 4.09 3i1rP1 VAL 25 HB -0.43 -0.06 0.00 -0.04 2.12 1.59 3i1rP1 VAL 25 HG13 -0.17 -0.02 -0.27 -0.04 0.97 0.47 3i1rP1 VAL 25 HG23 -0.35 -0.01 -0.32 -0.04 0.95 0.24 3i1rP1 GLU 26 H -0.08 0.39 0.22 -0.55 8.60 8.59 3i1rP1 GLU 26 HA 0.02 0.22 1.16 -0.75 4.29 4.94 3i1rP1 GLU 26 HB2 -0.02 0.04 -0.01 -0.04 2.09 2.06 3i1rP1 GLU 26 HB3 -0.04 -0.10 0.05 -0.04 1.99 1.87 3i1rP1 GLU 26 HG2 -0.02 0.04 -0.64 -0.04 2.34 1.68 3i1rP1 GLU 26 HG3 -0.01 -0.02 -0.26 -0.04 2.34 2.02 3i1rP1 VAL 27 H 0.04 0.83 0.37 -0.55 8.24 8.94 3i1rP1 VAL 27 HA -0.13 0.10 0.98 -0.75 4.13 4.32 3i1rP1 VAL 27 HB -0.43 -0.03 0.12 -0.04 2.12 1.74 3i1rP1 VAL 27 HG13 -0.54 0.05 -0.02 -0.04 0.97 0.42 3i1rP1 VAL 27 HG23 -0.29 -0.03 -0.13 -0.04 0.95 0.46 3i1rP1 LYS 28 H -0.10 0.46 0.36 -0.55 8.42 8.58 3i1rP1 LYS 28 HA -0.08 0.14 0.85 -0.75 4.32 4.48 3i1rP1 LYS 28 HB2 -0.13 -0.01 0.19 -0.04 1.87 1.89 3i1rP1 LYS 28 HB3 -0.23 -0.04 -0.00 -0.04 1.79 1.47 3i1rP1 LYS 28 HG2 -0.14 -0.04 -0.09 -0.04 1.46 1.15 3i1rP1 LYS 28 HG3 -0.09 -0.01 -0.12 -0.04 1.46 1.20 3i1rP1 LYS 28 HD2 -0.10 -0.02 -0.06 -0.04 1.69 1.47 3i1rP1 LYS 28 HD3 -0.08 -0.03 -0.08 -0.04 1.68 1.45 3i1rP1 LYS 28 HE2 -0.06 0.03 -0.16 -0.04 2.99 2.76 3i1rP1 LYS 28 HE3 -0.07 0.08 -0.15 -0.04 2.99 2.80 3i1rP1 VAL 29 H -0.12 0.39 0.32 -0.55 8.24 8.28 3i1rP1 VAL 29 HA -0.04 0.33 1.18 -0.75 4.13 4.85 3i1rP1 VAL 29 HB 0.07 -0.08 0.07 -0.04 2.12 2.14 3i1rP1 VAL 29 HG13 0.12 0.15 -0.15 -0.04 0.97 1.06 3i1rP1 VAL 29 HG23 0.13 -0.04 -0.25 -0.04 0.95 0.75 3i1rP1 TRP 30 H 0.10 0.28 0.08 -0.55 7.97 7.89 3i1rP1 TRP 30 HA 0.03 0.04 0.47 -0.75 4.62 4.41 3i1rP1 TRP 30 HB2 0.03 -0.01 0.08 -0.04 3.23 3.28 3i1rP1 TRP 30 HB3 0.02 -0.04 -0.03 -0.04 3.23 3.14 3i1rP1 TRP 30 HD1 0.02 0.14 -0.12 -0.04 7.22 7.21 3i1rP1 TRP 30 HE1 0.02 -0.02 -0.07 -0.04 10.20 10.09 3i1rP1 TRP 30 HE3 0.02 0.06 -0.25 -0.04 7.59 7.38 3i1rP1 TRP 30 HZ2 0.01 -0.01 -0.04 -0.04 7.44 7.36 3i1rP1 TRP 30 HZ3 0.01 0.15 0.10 -0.04 7.13 7.35 3i1rP1 TRP 30 HH2 0.01 -0.03 -0.01 -0.04 7.19 7.12 3i1rP1 VAL 31 H 0.29 0.44 0.13 -0.55 8.24 8.55 3i1rP1 VAL 31 HA 0.14 0.03 0.24 -0.75 4.13 3.79 3i1rP1 VAL 31 HB 0.09 0.12 0.03 -0.04 2.12 2.32 3i1rP1 VAL 31 HG13 0.07 -0.03 -0.09 -0.04 0.97 0.88 3i1rP1 VAL 31 HG23 0.07 -0.03 -0.40 -0.04 0.95 0.55 3i1rP1 VAL 32 H 0.09 0.12 0.03 -0.55 8.24 7.93 3i1rP1 VAL 32 HA 0.08 0.07 0.65 -0.75 4.13 4.18 3i1rP1 VAL 32 HB 0.04 0.01 0.09 -0.04 2.12 2.22 3i1rP1 VAL 32 HG13 0.03 0.01 -0.18 -0.04 0.97 0.79 3i1rP1 VAL 32 HG23 0.04 -0.01 0.02 -0.04 0.95 0.96 3i1rP1 GLU 33 H 0.07 0.20 0.13 -0.55 8.60 8.45 3i1rP1 GLU 33 HA 0.04 0.11 0.40 -0.75 4.29 4.09 3i1rP1 GLU 33 HB2 0.05 0.07 0.09 -0.04 2.09 2.25 3i1rP1 GLU 33 HB3 0.05 -0.25 0.22 -0.04 1.99 1.96 3i1rP1 GLU 33 HG2 0.03 0.07 0.05 -0.04 2.34 2.44 3i1rP1 GLU 33 HG3 0.03 -0.42 0.14 -0.04 2.34 2.04 3i1rP1 GLY 34 H 0.03 -0.43 0.20 -0.55 8.43 7.68 3i1rP1 GLY 34 HA2 0.02 0.19 0.28 -0.51 4.01 3.99 3i1rP1 GLY 34 HA3 0.02 0.04 0.38 -0.51 4.01 3.94 3i1rP1 SER 35 H 0.02 -0.11 0.25 -0.55 8.46 8.09 3i1rP1 SER 35 HA 0.02 0.27 0.88 -0.75 4.49 4.90 3i1rP1 SER 35 HB2 0.02 -0.03 0.04 -0.04 3.95 3.94 3i1rP1 SER 35 HB3 0.02 0.04 0.10 -0.04 3.93 4.05 3i1rP1 LYS 36 H 0.04 -0.32 0.21 -0.55 8.42 7.80 3i1rP1 LYS 36 HA 0.04 0.31 0.86 -0.75 4.32 4.78 3i1rP1 LYS 36 HB2 0.05 -0.03 0.09 -0.04 1.87 1.94 3i1rP1 LYS 36 HB3 0.06 -0.01 0.15 -0.04 1.79 1.94 3i1rP1 LYS 36 HG2 0.03 0.08 -0.01 -0.04 1.46 1.52 3i1rP1 LYS 36 HG3 0.03 0.09 -0.26 -0.04 1.46 1.28 3i1rP1 LYS 36 HD2 0.03 -0.22 0.05 -0.04 1.69 1.51 3i1rP1 LYS 36 HD3 0.03 0.03 0.05 -0.04 1.68 1.74 3i1rP1 LYS 36 HE2 0.02 0.04 -0.02 -0.04 2.99 2.99 3i1rP1 LYS 36 HE3 0.02 0.03 0.00 -0.04 2.99 3.00 3i1rP1 LYS 37 H 0.10 0.17 0.03 -0.55 8.42 8.16 3i1rP1 LYS 37 HA 0.14 0.18 0.69 -0.75 4.32 4.57 3i1rP1 LYS 37 HB2 0.11 0.02 0.06 -0.04 1.87 2.01 3i1rP1 LYS 37 HB3 0.06 0.08 -0.17 -0.04 1.79 1.72 3i1rP1 LYS 37 HG2 0.09 0.02 0.14 -0.04 1.46 1.66 3i1rP1 LYS 37 HG3 -0.01 0.03 -0.01 -0.04 1.46 1.43 3i1rP1 LYS 37 HD2 0.04 0.06 -0.15 -0.04 1.69 1.60 3i1rP1 LYS 37 HD3 0.08 -0.14 0.06 -0.04 1.68 1.64 3i1rP1 LYS 37 HE2 0.04 0.00 0.01 -0.04 2.99 3.00 3i1rP1 LYS 37 HE3 0.05 0.01 0.00 -0.04 2.99 3.01 3i1rP1 ARG 38 H 0.13 0.10 0.08 -0.55 8.46 8.22 3i1rP1 ARG 38 HA 0.25 0.20 0.86 -0.75 4.34 4.90 3i1rP1 ARG 38 HB2 0.02 -0.02 0.19 -0.04 1.90 2.05 3i1rP1 ARG 38 HB3 0.07 -0.08 0.07 -0.04 1.80 1.82 3i1rP1 ARG 38 HG2 0.05 0.01 -0.17 -0.04 1.67 1.52 3i1rP1 ARG 38 HG3 -0.00 0.23 -0.08 -0.04 1.67 1.77 3i1rP1 ARG 38 HD2 0.02 0.05 -0.00 -0.04 3.22 3.25 3i1rP1 ARG 38 HD3 0.04 -0.07 0.02 -0.04 3.22 3.17 3i1rP1 LEU 39 H -0.18 0.10 0.15 -0.55 8.37 7.90 3i1rP1 LEU 39 HA -0.30 0.30 0.70 -0.75 4.35 4.30 3i1rP1 LEU 39 HB2 -0.34 -0.06 0.06 -0.04 1.64 1.26 3i1rP1 LEU 39 HB3 -0.36 0.03 -0.11 -0.04 1.64 1.16 3i1rP1 LEU 39 HG -1.82 0.04 -0.24 -0.04 1.64 -0.42 3i1rP1 LEU 39 HD13 -0.95 -0.03 -0.03 -0.04 0.93 -0.11 3i1rP1 LEU 39 HD23 -0.64 0.01 -0.13 -0.04 0.89 0.08 3i1rP1 GLN 40 H -0.09 0.73 0.32 -0.55 8.47 8.89 3i1rP1 GLN 40 HA -0.02 0.10 0.88 -0.75 4.36 4.56 3i1rP1 GLN 40 HB2 0.02 -0.02 -0.05 -0.04 2.15 2.06 3i1rP1 GLN 40 HB3 0.04 0.10 0.06 -0.04 2.02 2.18 3i1rP1 GLN 40 HG2 0.08 0.13 -0.26 -0.04 2.40 2.31 3i1rP1 GLN 40 HG3 0.03 -0.06 0.06 -0.04 2.39 2.38 3i1rP1 GLN 40 HE21 0.14 -0.04 -0.08 -0.04 6.97 6.95 3i1rP1 GLN 40 HE22 0.21 0.04 -0.19 -0.04 7.69 7.70 3i1rP1 ALA 41 H 0.00 0.13 0.16 -0.55 8.40 8.15 3i1rP1 ALA 41 HA 0.01 0.31 0.90 -0.75 4.34 4.81 3i1rP1 ALA 41 HB3 -0.02 -0.02 -0.04 -0.04 1.41 1.30 3i1rP1 PHE 42 H 0.15 0.65 0.23 -0.55 8.34 8.82 3i1rP1 PHE 42 HA 0.03 0.09 0.72 -0.75 4.62 4.71 3i1rP1 PHE 42 HB2 0.11 0.04 -0.19 -0.04 3.15 3.07 3i1rP1 PHE 42 HB3 0.21 -0.00 0.09 -0.04 3.06 3.32 3i1rP1 PHE 42 HD2 0.11 0.00 -0.30 -0.04 7.28 7.05 3i1rP1 PHE 42 HE2 0.03 -0.00 -0.26 -0.04 7.38 7.11 3i1rP1 PHE 42 HZ -0.01 0.07 -0.27 -0.04 7.32 7.08 3i1rP1 GLU 43 H -0.21 0.25 0.10 -0.55 8.60 8.20 3i1rP1 GLU 43 HA 0.12 0.23 1.17 -0.75 4.29 5.06 3i1rP1 GLU 43 HB2 0.00 -0.11 -0.03 -0.04 2.09 1.91 3i1rP1 GLU 43 HB3 -0.04 -0.08 0.03 -0.04 1.99 1.86 3i1rP1 GLU 43 HG2 -0.02 0.03 -0.40 -0.04 2.34 1.91 3i1rP1 GLU 43 HG3 -0.01 0.27 -0.10 -0.04 2.34 2.46 3i1rP1 GLY 44 H 0.10 0.52 0.26 -0.55 8.43 8.76 3i1rP1 GLY 44 HA2 0.00 0.02 0.65 -0.51 4.01 4.18 3i1rP1 GLY 44 HA3 0.08 0.28 0.47 -0.51 4.01 4.33 3i1rP1 VAL 45 H 0.05 0.37 0.31 -0.55 8.24 8.42 3i1rP1 VAL 45 HA 0.01 0.34 1.10 -0.75 4.13 4.83 3i1rP1 VAL 45 HB 0.00 -0.15 0.09 -0.04 2.12 2.03 3i1rP1 VAL 45 HG13 -0.01 0.07 -0.14 -0.04 0.97 0.85 3i1rP1 VAL 45 HG23 -0.01 0.02 -0.05 -0.04 0.95 0.88 3i1rP1 VAL 46 H -0.01 0.54 0.13 -0.55 8.24 8.35 3i1rP1 VAL 46 HA 0.08 0.24 0.82 -0.75 4.13 4.52 3i1rP1 VAL 46 HB -0.02 0.05 0.12 -0.04 2.12 2.23 3i1rP1 VAL 46 HG13 0.08 -0.04 -0.26 -0.04 0.97 0.70 3i1rP1 VAL 46 HG23 -0.15 0.01 -0.13 -0.04 0.95 0.63 3i1rP1 ILE 47 H 0.06 0.57 0.39 -0.55 8.25 8.71 3i1rP1 ILE 47 HA -0.04 0.21 0.91 -0.75 4.18 4.50 3i1rP1 ILE 47 HB -0.06 -0.06 0.02 -0.04 1.89 1.74 3i1rP1 ILE 47 HG12 0.06 0.03 -0.05 -0.04 1.49 1.49 3i1rP1 ILE 47 HG13 0.06 0.03 -0.21 -0.04 1.21 1.05 3i1rP1 ILE 47 HG23 -0.03 0.05 -0.12 -0.04 0.93 0.79 3i1rP1 ILE 47 HD13 0.13 -0.02 -0.14 -0.04 0.88 0.81 3i1rP1 ALA 48 H 0.07 0.21 0.12 -0.55 8.40 8.25 3i1rP1 ALA 48 HA -0.04 0.16 0.43 -0.75 4.34 4.13 3i1rP1 ALA 48 HB3 0.02 0.05 0.01 -0.04 1.41 1.45 3i1rP1 ILE 49 H 0.05 0.27 0.11 -0.55 8.25 8.14 3i1rP1 ILE 49 HA 0.19 0.13 1.22 -0.75 4.18 4.96 3i1rP1 ILE 49 HB 0.08 0.06 0.06 -0.04 1.89 2.05 3i1rP1 ILE 49 HG12 0.30 -0.01 -0.00 -0.04 1.49 1.74 3i1rP1 ILE 49 HG13 0.16 -0.03 -0.46 -0.04 1.21 0.84 3i1rP1 ILE 49 HG23 0.09 -0.01 -0.27 -0.04 0.93 0.70 3i1rP1 ILE 49 HD13 0.16 0.02 -0.06 -0.04 0.88 0.95 3i1rP1 ARG 50 H 0.16 0.41 0.14 -0.55 8.46 8.62 3i1rP1 ARG 50 HA 0.09 0.13 0.43 -0.75 4.34 4.23 3i1rP1 ARG 50 HB2 0.11 -0.05 0.23 -0.04 1.90 2.14 3i1rP1 ARG 50 HB3 0.11 0.41 0.38 -0.04 1.80 2.66 3i1rP1 ARG 50 HG2 0.22 0.06 -0.08 -0.04 1.67 1.83 3i1rP1 ARG 50 HG3 0.22 0.08 -0.10 -0.04 1.67 1.83 3i1rP1 ARG 50 HD2 0.08 0.23 -0.09 -0.04 3.22 3.40 3i1rP1 ARG 50 HD3 0.09 -0.04 0.08 -0.04 3.22 3.31 3i1rP1 ASN 51 H 0.09 -0.07 0.03 -0.55 8.53 8.03 3i1rP1 ASN 51 HA 0.05 -0.05 0.35 -0.75 4.76 4.35 3i1rP1 ASN 51 HB2 0.05 0.46 0.50 -0.04 2.88 3.84 3i1rP1 ASN 51 HB3 0.03 -0.03 0.18 -0.04 2.79 2.93 3i1rP1 ASN 51 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.89 3i1rP1 ASN 51 HD22 0.03 0.08 -0.03 -0.04 7.74 7.78 3i1rP1 ARG 52 H 0.09 0.04 -0.03 -0.55 8.46 8.00 3i1rP1 ARG 52 HA 0.07 0.17 0.27 -0.75 4.34 4.10 3i1rP1 ARG 52 HB2 0.15 -0.06 -0.21 -0.04 1.90 1.74 3i1rP1 ARG 52 HB3 0.15 -0.01 0.07 -0.04 1.80 1.97 3i1rP1 ARG 52 HG2 0.08 0.08 -0.74 -0.04 1.67 1.04 3i1rP1 ARG 52 HG3 0.08 0.01 -0.15 -0.04 1.67 1.57 3i1rP1 ARG 52 HD2 0.07 -0.09 0.03 -0.04 3.22 3.19 3i1rP1 ARG 52 HD3 0.06 0.15 0.21 -0.04 3.22 3.59 3i1rP1 GLY 53 H 0.05 0.18 0.03 -0.55 8.43 8.14 3i1rP1 GLY 53 HA2 0.03 0.11 0.35 -0.51 4.01 4.00 3i1rP1 GLY 53 HA3 -0.02 0.02 0.41 -0.51 4.01 3.91 3i1rP1 LEU 54 H -0.17 0.09 0.22 -0.55 8.37 7.96 3i1rP1 LEU 54 HA -0.24 0.07 0.28 -0.75 4.35 3.71 3i1rP1 LEU 54 HB2 -0.27 -0.03 0.05 -0.04 1.64 1.35 3i1rP1 LEU 54 HB3 -0.45 -0.03 0.11 -0.04 1.64 1.22 3i1rP1 LEU 54 HG -0.21 0.03 -0.10 -0.04 1.64 1.32 3i1rP1 LEU 54 HD13 -0.13 0.01 -0.01 -0.04 0.93 0.76 3i1rP1 LEU 54 HD23 -0.13 0.02 0.02 -0.04 0.89 0.75 3i1rP1 HIS 55 H -0.03 0.71 -0.20 -0.55 8.41 8.35 3i1rP1 HIS 55 HA 0.07 0.18 0.67 -0.75 4.63 4.80 3i1rP1 HIS 55 HB2 0.04 0.03 0.04 -0.04 3.26 3.34 3i1rP1 HIS 55 HB3 0.04 0.00 0.11 -0.04 3.20 3.30 3i1rP1 HIS 55 HD2 0.02 -0.00 -0.01 -0.04 6.97 6.93 3i1rP1 HIS 55 HE1 0.01 0.03 -0.05 -0.04 7.75 7.70 3i1rP1 SER 56 H 0.17 0.39 -0.43 -0.55 8.46 8.05 3i1rP1 SER 56 HA 0.12 -0.05 0.37 -0.75 4.49 4.18 3i1rP1 SER 56 HB2 0.12 0.15 0.01 -0.04 3.95 4.19 3i1rP1 SER 56 HB3 0.10 -0.08 0.02 -0.04 3.93 3.93 3i1rP1 ALA 57 H 0.14 0.00 0.20 -0.55 8.40 8.19 3i1rP1 ALA 57 HA 0.05 -0.13 0.76 -0.75 4.34 4.26 3i1rP1 ALA 57 HB3 0.01 0.13 -0.00 -0.04 1.41 1.51 3i1rP1 PHE 58 H -0.34 0.17 0.21 -0.55 8.34 7.82 3i1rP1 PHE 58 HA 0.11 0.16 1.08 -0.75 4.62 5.22 3i1rP1 PHE 58 HB2 0.11 0.06 0.12 -0.04 3.15 3.39 3i1rP1 PHE 58 HB3 0.26 -0.10 0.08 -0.04 3.06 3.26 3i1rP1 PHE 58 HD2 0.15 -0.04 -0.16 -0.04 7.28 7.19 3i1rP1 PHE 58 HE2 -0.10 0.04 -0.11 -0.04 7.38 7.16 3i1rP1 PHE 58 HZ -0.32 0.09 -0.10 -0.04 7.32 6.95 3i1rP1 THR 59 H 0.23 0.47 0.37 -0.55 8.28 8.80 3i1rP1 THR 59 HA -0.01 0.37 1.15 -0.75 4.39 5.15 3i1rP1 THR 59 HB 0.10 -0.16 0.08 -0.04 4.32 4.30 3i1rP1 THR 59 HG23 0.03 0.00 -0.22 -0.04 1.22 0.99 3i1rP1 VAL 60 H 0.00 0.75 0.38 -0.55 8.24 8.82 3i1rP1 VAL 60 HA 0.15 0.36 1.05 -0.75 4.13 4.94 3i1rP1 VAL 60 HB 0.24 -0.05 0.05 -0.04 2.12 2.32 3i1rP1 VAL 60 HG13 0.33 0.04 -0.36 -0.04 0.97 0.95 3i1rP1 VAL 60 HG23 0.40 -0.00 -0.30 -0.04 0.95 1.00 3i1rP1 ARG 61 H 0.10 0.60 0.36 -0.55 8.46 8.96 3i1rP1 ARG 61 HA 0.11 0.11 0.88 -0.75 4.34 4.68 3i1rP1 ARG 61 HB2 0.04 0.10 0.19 -0.04 1.90 2.19 3i1rP1 ARG 61 HB3 0.03 0.01 -0.05 -0.04 1.80 1.74 3i1rP1 ARG 61 HG2 0.05 -0.03 0.01 -0.04 1.67 1.65 3i1rP1 ARG 61 HG3 0.03 0.04 -0.02 -0.04 1.67 1.67 3i1rP1 ARG 61 HD2 0.00 0.08 -0.07 -0.04 3.22 3.18 3i1rP1 ARG 61 HD3 0.02 -0.15 0.00 -0.04 3.22 3.05 3i1rP1 LYS 62 H 0.06 -0.07 0.25 -0.55 8.42 8.11 3i1rP1 LYS 62 HA -0.02 0.26 1.11 -0.75 4.32 4.91 3i1rP1 LYS 62 HB2 -0.27 0.02 -0.28 -0.04 1.87 1.31 3i1rP1 LYS 62 HB3 -0.08 0.03 0.02 -0.04 1.79 1.71 3i1rP1 LYS 62 HG2 -0.18 -0.05 -0.56 -0.04 1.46 0.64 3i1rP1 LYS 62 HG3 -0.27 0.17 0.03 -0.04 1.46 1.34 3i1rP1 LYS 62 HD2 -1.28 -0.01 -0.08 -0.04 1.69 0.27 3i1rP1 LYS 62 HD3 -0.34 -0.04 -0.09 -0.04 1.68 1.17 3i1rP1 LYS 62 HE2 -0.31 -0.00 0.01 -0.04 2.99 2.65 3i1rP1 LYS 62 HE3 -0.24 0.01 -0.00 -0.04 2.99 2.71 3i1rP1 ILE 63 H 0.00 -0.22 0.16 -0.55 8.25 7.65 3i1rP1 ILE 63 HA -0.02 -0.04 -0.05 -0.75 4.18 3.33 3i1rP1 ILE 63 HB -0.02 0.13 -0.06 -0.04 1.89 1.90 3i1rP1 ILE 63 HG12 -0.01 -0.04 0.05 -0.04 1.49 1.46 3i1rP1 ILE 63 HG13 -0.01 -0.10 -0.09 -0.04 1.21 0.97 3i1rP1 ILE 63 HG23 -0.02 -0.01 -0.08 -0.04 0.93 0.78 3i1rP1 ILE 63 HD13 -0.01 0.02 -0.00 -0.04 0.88 0.84 3i1rP1 SER 64 H -0.04 0.07 -0.20 -0.55 8.46 7.74 3i1rP1 SER 64 HA -0.07 0.15 0.76 -0.75 4.49 4.58 3i1rP1 SER 64 HB2 -0.12 0.01 0.02 -0.04 3.95 3.82 3i1rP1 SER 64 HB3 -0.08 -0.04 -0.01 -0.04 3.93 3.76 3i1rP1 ASN 65 H -0.04 0.09 0.08 -0.55 8.53 8.11 3i1rP1 ASN 65 HA -0.02 -0.04 0.33 -0.75 4.76 4.27 3i1rP1 ASN 65 HB2 -0.02 0.01 0.01 -0.04 2.88 2.85 3i1rP1 ASN 65 HB3 -0.02 0.00 0.12 -0.04 2.79 2.85 3i1rP1 ASN 65 HD21 -0.02 0.00 -0.01 -0.04 7.03 6.96 3i1rP1 ASN 65 HD22 -0.01 0.01 0.00 -0.04 7.74 7.69 3i1rP1 GLY 66 H -0.01 0.09 0.05 -0.55 8.43 8.01 3i1rP1 GLY 66 HA2 -0.01 -0.06 0.38 -0.51 4.01 3.82 3i1rP1 GLY 66 HA3 -0.01 0.14 0.97 -0.51 4.01 4.60 3i1rP1 GLU 67 H -0.01 0.20 0.10 -0.55 8.60 8.35 3i1rP1 GLU 67 HA -0.01 0.18 0.85 -0.75 4.29 4.56 3i1rP1 GLU 67 HB2 -0.00 0.01 -0.09 -0.04 2.09 1.96 3i1rP1 GLU 67 HB3 -0.00 0.06 0.08 -0.04 1.99 2.08 3i1rP1 GLU 67 HG2 -0.00 0.06 0.08 -0.04 2.34 2.44 3i1rP1 GLU 67 HG3 0.00 -0.49 0.24 -0.04 2.34 2.05 3i1rP1 GLY 68 H 0.00 0.10 0.17 -0.55 8.43 8.16 3i1rP1 GLY 68 HA2 -0.00 -0.18 0.27 -0.51 4.01 3.58 3i1rP1 GLY 68 HA3 0.01 0.04 0.39 -0.51 4.01 3.94 3i1rP1 VAL 69 H 0.04 -0.07 0.26 -0.55 8.24 7.92 3i1rP1 VAL 69 HA 0.04 0.09 0.29 -0.75 4.13 3.80 3i1rP1 VAL 69 HB 0.05 0.11 0.26 -0.04 2.12 2.50 3i1rP1 VAL 69 HG13 0.02 0.03 -0.19 -0.04 0.97 0.80 3i1rP1 VAL 69 HG23 0.20 0.04 -0.19 -0.04 0.95 0.96 3i1rP1 GLU 70 H 0.03 0.17 0.15 -0.55 8.60 8.40 3i1rP1 GLU 70 HA 0.09 0.35 0.95 -0.75 4.29 4.92 3i1rP1 GLU 70 HB2 0.00 0.00 0.06 -0.04 2.09 2.11 3i1rP1 GLU 70 HB3 0.01 0.02 -0.07 -0.04 1.99 1.90 3i1rP1 GLU 70 HG2 0.05 -0.00 -0.07 -0.04 2.34 2.28 3i1rP1 GLU 70 HG3 0.03 -0.09 -0.07 -0.04 2.34 2.17 3i1rP1 ARG 71 H -0.10 0.56 0.33 -0.55 8.46 8.70 3i1rP1 ARG 71 HA -0.31 0.16 0.61 -0.75 4.34 4.05 3i1rP1 ARG 71 HB2 -0.65 0.06 -0.12 -0.04 1.90 1.15 3i1rP1 ARG 71 HB3 -1.21 -0.02 0.01 -0.04 1.80 0.54 3i1rP1 ARG 71 HG2 -1.30 -0.04 -0.24 -0.04 1.67 0.05 3i1rP1 ARG 71 HG3 -0.54 0.01 0.04 -0.04 1.67 1.14 3i1rP1 ARG 71 HD2 -0.55 0.02 -0.08 -0.04 3.22 2.57 3i1rP1 ARG 71 HD3 -1.15 -0.00 -0.12 -0.04 3.22 1.91 3i1rP1 VAL 72 H -0.42 0.24 0.01 -0.55 8.24 7.52 3i1rP1 VAL 72 HA -0.28 0.33 1.14 -0.75 4.13 4.56 3i1rP1 VAL 72 HB -0.12 0.07 -0.07 -0.04 2.12 1.96 3i1rP1 VAL 72 HG13 -0.08 -0.03 -0.27 -0.04 0.97 0.55 3i1rP1 VAL 72 HG23 -0.15 -0.01 0.06 -0.04 0.95 0.81 3i1rP1 PHE 73 H -0.40 0.29 0.14 -0.55 8.34 7.81 3i1rP1 PHE 73 HA -0.22 0.11 0.55 -0.75 4.62 4.30 3i1rP1 PHE 73 HB2 -0.97 -0.10 -0.03 -0.04 3.15 2.01 3i1rP1 PHE 73 HB3 -0.28 0.05 -0.07 -0.04 3.06 2.71 3i1rP1 PHE 73 HD2 -0.46 0.03 -0.07 -0.04 7.28 6.73 3i1rP1 PHE 73 HE2 -0.20 0.03 -0.12 -0.04 7.38 7.05 3i1rP1 PHE 73 HZ -0.59 0.02 -0.10 -0.04 7.32 6.61 3i1rP1 GLN 74 H 0.02 0.20 0.11 -0.55 8.47 8.25 3i1rP1 GLN 74 HA 0.01 0.20 0.90 -0.75 4.36 4.72 3i1rP1 GLN 74 HB2 0.05 -0.08 0.24 -0.04 2.15 2.32 3i1rP1 GLN 74 HB3 0.07 0.10 0.08 -0.04 2.02 2.22 3i1rP1 GLN 74 HG2 -0.02 -0.01 -0.04 -0.04 2.40 2.29 3i1rP1 GLN 74 HG3 0.02 -0.01 0.03 -0.04 2.39 2.39 3i1rP1 GLN 74 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 3i1rP1 GLN 74 HE22 0.03 -0.03 -0.01 -0.04 7.69 7.64 3i1rP1 THR 75 H 0.04 0.27 0.11 -0.55 8.28 8.15 3i1rP1 THR 75 HA 0.12 0.04 0.03 -0.75 4.39 3.82 3i1rP1 THR 75 HB 0.40 0.01 -0.01 -0.04 4.32 4.67 3i1rP1 THR 75 HG23 0.20 0.11 -0.28 -0.04 1.22 1.20 3i1rP1 HIS 76 H 0.08 0.20 -0.28 -0.55 8.41 7.87 3i1rP1 HIS 76 HA 0.06 0.12 0.72 -0.75 4.63 4.78 3i1rP1 HIS 76 HB2 0.02 0.18 0.10 -0.04 3.26 3.52 3i1rP1 HIS 76 HB3 0.02 0.07 0.19 -0.04 3.20 3.44 3i1rP1 HIS 76 HD2 0.01 0.08 -0.01 -0.04 6.97 7.00 3i1rP1 HIS 76 HE1 -0.00 0.26 0.07 -0.04 7.75 8.03 3i1rP1 SER 77 H 0.10 0.54 -0.22 -0.55 8.46 8.33 3i1rP1 SER 77 HA 0.09 0.13 0.49 -0.75 4.49 4.45 3i1rP1 SER 77 HB2 0.07 -0.01 0.13 -0.04 3.95 4.10 3i1rP1 SER 77 HB3 0.08 0.40 0.25 -0.04 3.93 4.61 3i1rP1 PRO 78 HA 0.09 0.09 0.39 -0.51 4.44 4.50 3i1rP1 PRO 78 HB2 0.03 0.00 -0.00 -0.04 2.28 2.27 3i1rP1 PRO 78 HB3 0.01 0.04 0.10 -0.04 2.02 2.14 3i1rP1 PRO 78 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 3i1rP1 PRO 78 HG3 0.03 0.10 0.15 -0.04 2.03 2.28 3i1rP1 PRO 78 HD2 0.06 0.04 0.23 -0.04 3.68 3.96 3i1rP1 PRO 78 HD3 0.06 0.28 0.33 -0.04 3.65 4.27 3i1rP1 VAL 79 H 0.10 0.06 -0.46 -0.55 8.24 7.40 3i1rP1 VAL 79 HA 0.25 0.04 0.26 -0.75 4.13 3.93 3i1rP1 VAL 79 HB 0.15 0.07 0.08 -0.04 2.12 2.38 3i1rP1 VAL 79 HG13 0.07 -0.02 -0.00 -0.04 0.97 0.98 3i1rP1 VAL 79 HG23 0.12 0.00 -0.19 -0.04 0.95 0.84 3i1rP1 VAL 80 H 0.14 0.57 -0.44 -0.55 8.24 7.97 3i1rP1 VAL 80 HA 0.07 0.16 0.84 -0.75 4.13 4.44 3i1rP1 VAL 80 HB 0.09 0.23 0.06 -0.04 2.12 2.45 3i1rP1 VAL 80 HG13 0.04 0.01 -0.44 -0.04 0.97 0.54 3i1rP1 VAL 80 HG23 -0.01 -0.04 -0.09 -0.04 0.95 0.77 3i1rP1 ASP 81 H 0.15 0.17 -0.02 -0.55 8.40 8.15 3i1rP1 ASP 81 HA 0.20 -0.01 0.37 -0.75 4.63 4.44 3i1rP1 ASP 81 HB2 0.52 0.00 -0.23 -0.04 2.71 2.96 3i1rP1 ASP 81 HB3 -0.10 0.28 -0.29 -0.04 2.70 2.55 3i1rP1 SER 82 H -0.05 1.03 0.48 -0.55 8.46 9.37 3i1rP1 SER 82 HA 0.00 0.16 1.06 -0.75 4.49 4.96 3i1rP1 SER 82 HB2 -0.04 0.00 -0.16 -0.04 3.95 3.71 3i1rP1 SER 82 HB3 -0.10 -0.03 0.09 -0.04 3.93 3.84 3i1rP1 ILE 83 H -0.01 0.26 0.11 -0.55 8.25 8.07 3i1rP1 ILE 83 HA -0.08 0.17 0.85 -0.75 4.18 4.36 3i1rP1 ILE 83 HB -0.02 0.08 -0.26 -0.04 1.89 1.66 3i1rP1 ILE 83 HG12 -0.22 0.04 -0.09 -0.04 1.49 1.18 3i1rP1 ILE 83 HG13 -0.29 -0.07 -0.12 -0.04 1.21 0.69 3i1rP1 ILE 83 HG23 0.11 -0.01 -0.01 -0.04 0.93 0.98 3i1rP1 ILE 83 HD13 -0.22 0.01 -0.43 -0.04 0.88 0.20 3i1rP1 SER 84 H -0.07 0.49 0.24 -0.55 8.46 8.57 3i1rP1 SER 84 HA -0.01 0.20 0.88 -0.75 4.49 4.80 3i1rP1 SER 84 HB2 -0.02 -0.11 0.14 -0.04 3.95 3.91 3i1rP1 SER 84 HB3 -0.02 0.04 -0.04 -0.04 3.93 3.87 3i1rP1 VAL 85 H -0.02 0.10 0.15 -0.55 8.24 7.92 3i1rP1 VAL 85 HA -0.07 0.14 0.53 -0.75 4.13 3.97 3i1rP1 VAL 85 HB 0.01 0.11 0.05 -0.04 2.12 2.24 3i1rP1 VAL 85 HG13 -0.01 0.01 0.03 -0.04 0.97 0.96 3i1rP1 VAL 85 HG23 -0.01 0.00 -0.07 -0.04 0.95 0.83 3i1rP1 LYS 86 H -0.02 0.08 0.08 -0.55 8.42 8.01 3i1rP1 LYS 86 HA -0.02 0.01 0.38 -0.75 4.32 3.94 3i1rP1 LYS 86 HB2 -0.03 0.32 0.30 -0.04 1.87 2.42 3i1rP1 LYS 86 HB3 -0.02 0.01 -0.02 -0.04 1.79 1.72 3i1rP1 LYS 86 HG2 -0.04 -0.08 -0.53 -0.04 1.46 0.78 3i1rP1 LYS 86 HG3 -0.03 0.08 -0.17 -0.04 1.46 1.30 3i1rP1 LYS 86 HD2 -0.02 0.03 -0.04 -0.04 1.69 1.62 3i1rP1 LYS 86 HD3 -0.02 -0.09 -0.02 -0.04 1.68 1.51 3i1rP1 LYS 86 HE2 -0.03 -0.02 -0.12 -0.04 2.99 2.78 3i1rP1 LYS 86 HE3 -0.03 0.04 -0.08 -0.04 2.99 2.88 3i1rP1 ARG 87 H -0.02 0.41 0.10 -0.55 8.46 8.40 3i1rP1 ARG 87 HA -0.01 0.13 0.81 -0.75 4.34 4.51 3i1rP1 ARG 87 HB2 -0.01 0.05 -0.13 -0.04 1.90 1.76 3i1rP1 ARG 87 HB3 -0.01 0.06 0.03 -0.04 1.80 1.84 3i1rP1 ARG 87 HG2 -0.01 0.01 -0.24 -0.04 1.67 1.39 3i1rP1 ARG 87 HG3 -0.01 -0.04 0.04 -0.04 1.67 1.62 3i1rP1 ARG 87 HD2 -0.01 -0.01 -0.04 -0.04 3.22 3.12 3i1rP1 ARG 87 HD3 -0.01 0.04 -0.07 -0.04 3.22 3.14 3i1rP1 ARG 88 H -0.01 0.14 0.10 -0.55 8.46 8.15 3i1rP1 ARG 88 HA -0.00 0.12 0.54 -0.75 4.34 4.25 3i1rP1 ARG 88 HB2 -0.00 -0.02 0.05 -0.04 1.90 1.89 3i1rP1 ARG 88 HB3 -0.00 -0.16 0.21 -0.04 1.80 1.81 3i1rP1 ARG 88 HG2 0.00 0.12 -0.06 -0.04 1.67 1.69 3i1rP1 ARG 88 HG3 0.00 0.04 -0.05 -0.04 1.67 1.62 3i1rP1 ARG 88 HD2 0.00 -0.10 -0.03 -0.04 3.22 3.05 3i1rP1 ARG 88 HD3 0.00 0.08 -0.03 -0.04 3.22 3.23 3i1rP1 GLY 89 H -0.00 0.12 -0.05 -0.55 8.43 7.96 3i1rP1 GLY 89 HA2 0.01 0.27 0.34 -0.51 4.01 4.11 3i1rP1 GLY 89 HA3 0.01 0.16 0.02 -0.51 4.01 3.69 3i1rP1 ALA 90 H 0.02 0.44 -0.15 -0.55 8.40 8.16 3i1rP1 ALA 90 HA 0.01 0.12 0.85 -0.75 4.34 4.57 3i1rP1 ALA 90 HB3 0.01 -0.01 -0.20 -0.04 1.41 1.17 3i1rP1 VAL 91 H 0.02 -0.05 0.12 -0.55 8.24 7.78 3i1rP1 VAL 91 HA 0.05 0.21 0.91 -0.75 4.13 4.55 3i1rP1 VAL 91 HB 0.08 0.02 -0.23 -0.04 2.12 1.95 3i1rP1 VAL 91 HG13 0.08 0.02 -0.21 -0.04 0.97 0.82 3i1rP1 VAL 91 HG23 0.03 -0.05 -0.24 -0.04 0.95 0.65 3i1rP1 ARG 92 H 0.02 -0.03 0.11 -0.55 8.46 8.00 3i1rP1 ARG 92 HA 0.01 -0.03 0.34 -0.75 4.34 3.91 3i1rP1 ARG 92 HB2 0.00 -0.01 0.12 -0.04 1.90 1.96 3i1rP1 ARG 92 HB3 0.00 -0.04 0.01 -0.04 1.80 1.74 3i1rP1 ARG 92 HG2 0.00 0.29 -0.37 -0.04 1.67 1.55 3i1rP1 ARG 92 HG3 -0.01 -0.02 0.20 -0.04 1.67 1.80 3i1rP1 ARG 92 HD2 -0.00 -0.04 -0.07 -0.04 3.22 3.07 3i1rP1 ARG 92 HD3 -0.01 0.02 -0.09 -0.04 3.22 3.11 3i1rP1 LYS 93 H 0.02 0.12 -0.20 -0.55 8.42 7.81 3i1rP1 LYS 93 HA 0.01 -0.02 0.32 -0.75 4.32 3.87 3i1rP1 LYS 93 HB2 0.00 0.30 0.19 -0.04 1.87 2.32 3i1rP1 LYS 93 HB3 0.09 -0.00 -0.28 -0.04 1.79 1.56 3i1rP1 LYS 93 HG2 0.15 0.03 -0.17 -0.04 1.46 1.43 3i1rP1 LYS 93 HG3 0.03 -0.17 -0.44 -0.04 1.46 0.84 3i1rP1 LYS 93 HD2 0.02 -0.07 0.07 -0.04 1.69 1.67 3i1rP1 LYS 93 HD3 0.00 -0.01 0.11 -0.04 1.68 1.75 3i1rP1 LYS 93 HE2 -0.10 0.12 0.06 -0.04 2.99 3.03 3i1rP1 LYS 93 HE3 -0.06 -0.04 0.04 -0.04 2.99 2.88 3i1rP1 ALA 94 H 0.01 0.13 0.10 -0.55 8.40 8.09 3i1rP1 ALA 94 HA 0.00 0.06 0.31 -0.75 4.34 3.96 3i1rP1 ALA 94 HB3 0.00 0.00 0.12 -0.04 1.41 1.50 3i1rP1 LYS 95 H -0.06 0.08 0.04 -0.55 8.42 7.93 3i1rP1 LYS 95 HA -0.25 0.28 1.05 -0.75 4.32 4.64 3i1rP1 LYS 95 HB2 -0.23 -0.03 0.17 -0.04 1.87 1.74 3i1rP1 LYS 95 HB3 -1.35 -0.06 0.05 -0.04 1.79 0.39 3i1rP1 LYS 95 HG2 -0.31 0.01 0.05 -0.04 1.46 1.16 3i1rP1 LYS 95 HG3 -0.35 0.06 0.21 -0.04 1.46 1.34 3i1rP1 LYS 95 HD2 -0.06 -0.15 -0.19 -0.04 1.69 1.25 3i1rP1 LYS 95 HD3 0.03 0.04 -0.00 -0.04 1.68 1.71 3i1rP1 LYS 95 HE2 0.03 0.00 -0.00 -0.04 2.99 2.99 3i1rP1 LYS 95 HE3 -0.02 -0.15 0.03 -0.04 2.99 2.82 3i1rP1 LEU 96 H -0.23 0.56 0.17 -0.55 8.37 8.32 3i1rP1 LEU 96 HA 0.06 0.14 0.47 -0.75 4.35 4.26 3i1rP1 LEU 96 HB2 -0.12 -0.01 0.22 -0.04 1.64 1.69 3i1rP1 LEU 96 HB3 -0.27 -0.06 0.22 -0.04 1.64 1.49 3i1rP1 LEU 96 HG -0.07 0.03 -0.04 -0.04 1.64 1.52 3i1rP1 LEU 96 HD13 0.08 0.02 -0.33 -0.04 0.93 0.66 3i1rP1 LEU 96 HD23 -0.03 0.02 -0.06 -0.04 0.89 0.79 3i1rP1 TYR 97 H -0.10 0.30 -0.42 -0.55 8.29 7.52 3i1rP1 TYR 97 HA -0.02 0.07 0.24 -0.75 4.56 4.09 3i1rP1 TYR 97 HB2 0.07 0.03 0.05 -0.04 3.06 3.17 3i1rP1 TYR 97 HB3 0.03 0.02 0.01 -0.04 2.98 3.00 3i1rP1 TYR 97 HD2 0.03 0.01 -0.03 -0.04 7.15 7.12 3i1rP1 TYR 97 HE2 0.03 0.00 -0.04 -0.04 6.85 6.80 3i1rP1 TYR 98 H 0.37 0.13 -0.19 -0.55 8.29 8.05 3i1rP1 TYR 98 HA 0.07 0.03 0.27 -0.75 4.56 4.18 3i1rP1 TYR 98 HB2 0.03 0.06 0.03 -0.04 3.06 3.15 3i1rP1 TYR 98 HB3 0.05 -0.02 0.08 -0.04 2.98 3.05 3i1rP1 TYR 98 HD2 0.02 -0.01 -0.10 -0.04 7.15 7.01 3i1rP1 TYR 98 HE2 -0.00 0.06 -0.06 -0.04 6.85 6.80 3i1rP1 LEU 99 H -0.57 0.34 -0.59 -0.55 8.37 7.01 3i1rP1 LEU 99 HA -0.17 0.11 0.34 -0.75 4.35 3.88 3i1rP1 LEU 99 HB2 -0.24 0.20 0.10 -0.04 1.64 1.66 3i1rP1 LEU 99 HB3 -0.12 -0.11 -0.04 -0.04 1.64 1.33 3i1rP1 LEU 99 HG -0.15 0.08 0.03 -0.04 1.64 1.55 3i1rP1 LEU 99 HD13 -0.72 -0.00 -0.06 -0.04 0.93 0.11 3i1rP1 LEU 99 HD23 -0.22 -0.01 0.01 -0.04 0.89 0.63 3i1rP1 ARG 100 H -0.01 0.80 -0.16 -0.55 8.46 8.54 3i1rP1 ARG 100 HA 0.00 -0.07 0.29 -0.75 4.34 3.81 3i1rP1 ARG 100 HB2 0.04 0.10 0.06 -0.04 1.90 2.06 3i1rP1 ARG 100 HB3 0.02 -0.05 0.06 -0.04 1.80 1.78 3i1rP1 ARG 100 HG2 0.03 -0.09 0.04 -0.04 1.67 1.61 3i1rP1 ARG 100 HG3 0.06 0.06 0.11 -0.04 1.67 1.86 3i1rP1 ARG 100 HD2 0.05 0.02 0.02 -0.04 3.22 3.26 3i1rP1 ARG 100 HD3 0.00 -0.01 0.00 -0.04 3.22 3.17 3i1rP1 GLU 101 H 0.03 0.44 -0.60 -0.55 8.60 7.92 3i1rP1 GLU 101 HA 0.02 0.13 0.87 -0.75 4.29 4.55 3i1rP1 GLU 101 HB2 0.06 0.09 0.17 -0.04 2.09 2.37 3i1rP1 GLU 101 HB3 0.03 -0.03 0.16 -0.04 1.99 2.11 3i1rP1 GLU 101 HG2 0.03 -0.02 -0.07 -0.04 2.34 2.24 3i1rP1 GLU 101 HG3 0.05 -0.07 -0.12 -0.04 2.34 2.16 3i1rP1 ARG 102 H 0.01 0.06 -0.20 -0.55 8.46 7.77 3i1rP1 ARG 102 HA 0.02 0.20 0.99 -0.75 4.34 4.81 3i1rP1 ARG 102 HB2 0.00 0.04 -0.07 -0.04 1.90 1.84 3i1rP1 ARG 102 HB3 0.02 -0.06 -0.35 -0.04 1.80 1.37 3i1rP1 ARG 102 HG2 0.06 0.34 -0.38 -0.04 1.67 1.64 3i1rP1 ARG 102 HG3 0.05 0.03 -0.30 -0.04 1.67 1.41 3i1rP1 ARG 102 HD2 0.09 0.13 -0.15 -0.04 3.22 3.25 3i1rP1 ARG 102 HD3 0.06 -0.10 -0.14 -0.04 3.22 3.00 3i1rP1 THR 103 H 0.00 0.05 0.10 -0.55 8.28 7.89 3i1rP1 THR 103 HA -0.00 -0.09 0.43 -0.75 4.39 3.97 3i1rP1 THR 103 HB 0.00 -0.04 0.03 -0.04 4.32 4.27 3i1rP1 THR 103 HG23 0.01 -0.01 -0.21 -0.04 1.22 0.97 3i1rP1 GLY 104 H -0.00 0.04 0.04 -0.55 8.43 7.95 3i1rP1 GLY 104 HA2 -0.00 0.00 0.32 -0.51 4.01 3.82 3i1rP1 GLY 104 HA3 -0.00 0.10 0.32 -0.51 4.01 3.92 3i1rP1 LYS 105 H 0.00 0.13 0.12 -0.55 8.42 8.12 3i1rP1 LYS 105 HA 0.01 0.03 0.42 -0.75 4.32 4.02 3i1rP1 LYS 105 HB2 0.01 0.13 -0.00 -0.04 1.87 1.96 3i1rP1 LYS 105 HB3 0.01 0.03 0.06 -0.04 1.79 1.85 3i1rP1 LYS 105 HG2 0.00 -0.01 -0.08 -0.04 1.46 1.34 3i1rP1 LYS 105 HG3 0.00 0.04 0.00 -0.04 1.46 1.46 3i1rP1 LYS 105 HD2 0.00 0.03 0.05 -0.04 1.69 1.73 3i1rP1 LYS 105 HD3 0.00 -0.07 0.14 -0.04 1.68 1.71 3i1rP1 LYS 105 HE2 -0.00 -0.01 0.03 -0.04 2.99 2.97 3i1rP1 LYS 105 HE3 0.00 0.03 0.02 -0.04 2.99 3.00 3i1rP1 ALA 106 H 0.01 0.30 0.33 -0.55 8.40 8.50 3i1rP1 ALA 106 HA 0.03 0.02 0.49 -0.75 4.34 4.13 3i1rP1 ALA 106 HB3 0.03 0.03 0.13 -0.04 1.41 1.56 3i1rP1 ALA 107 H 0.01 0.16 -1.25 -0.55 8.40 6.78 3i1rP1 ALA 107 HA 0.01 0.15 0.40 -0.75 4.34 4.14 3i1rP1 ALA 107 HB3 -0.01 -0.07 -0.24 -0.04 1.41 1.05 3i1rP1 ARG 108 H 0.01 0.13 -0.37 -0.55 8.46 7.68 3i1rP1 ARG 108 HA 0.00 -0.01 0.28 -0.75 4.34 3.86 3i1rP1 ARG 108 HB2 0.01 0.17 0.01 -0.04 1.90 2.06 3i1rP1 ARG 108 HB3 0.01 0.01 -0.02 -0.04 1.80 1.75 3i1rP1 ARG 108 HG2 0.00 0.02 0.02 -0.04 1.67 1.67 3i1rP1 ARG 108 HG3 0.00 -0.10 0.00 -0.04 1.67 1.53 3i1rP1 ARG 108 HD2 0.00 -0.17 0.10 -0.04 3.22 3.11 3i1rP1 ARG 108 HD3 0.01 0.27 0.18 -0.04 3.22 3.63 3i1rP1 ILE 109 H 0.01 0.17 0.16 -0.55 8.25 8.04 3i1rP1 ILE 109 HA 0.03 0.16 0.78 -0.75 4.18 4.40 3i1rP1 ILE 109 HB 0.04 0.05 0.11 -0.04 1.89 2.04 3i1rP1 ILE 109 HG12 0.00 -0.10 0.07 -0.04 1.49 1.41 3i1rP1 ILE 109 HG13 0.01 0.22 -0.17 -0.04 1.21 1.23 3i1rP1 ILE 109 HG23 0.01 0.02 -0.19 -0.04 0.93 0.73 3i1rP1 ILE 109 HD13 0.00 0.05 0.01 -0.04 0.88 0.91 3i1rP1 LYS 110 H 0.03 0.17 0.14 -0.55 8.42 8.19 3i1rP1 LYS 110 HA 0.01 0.02 0.35 -0.75 4.32 3.94 3i1rP1 LYS 110 HB2 0.02 0.03 0.06 -0.04 1.87 1.93 3i1rP1 LYS 110 HB3 0.01 0.05 0.16 -0.04 1.79 1.97 3i1rP1 LYS 110 HG2 0.02 0.01 0.09 -0.04 1.46 1.54 3i1rP1 LYS 110 HG3 0.01 0.02 0.03 -0.04 1.46 1.48 3i1rP1 LYS 110 HD2 0.01 -0.01 0.05 -0.04 1.69 1.69 3i1rP1 LYS 110 HD3 0.01 -0.02 -0.04 -0.04 1.68 1.59 3i1rP1 LYS 110 HE2 0.01 0.02 -0.02 -0.04 2.99 2.97 3i1rP1 LYS 110 HE3 0.01 0.01 -0.00 -0.04 2.99 2.96 3i1rP1 GLU 111 H 0.01 0.14 0.20 -0.55 8.60 8.40 3i1rP1 GLU 111 HA 0.00 0.26 0.76 -0.75 4.29 4.56 3i1rP1 GLU 111 HB2 0.00 -0.03 0.03 -0.04 2.09 2.05 3i1rP1 GLU 111 HB3 0.00 -0.06 0.13 -0.04 1.99 2.02 3i1rP1 GLU 111 HG2 -0.00 -0.01 0.00 -0.04 2.34 2.30 3i1rP1 GLU 111 HG3 0.00 0.11 -0.12 -0.04 2.34 2.29 3i1rP1 ARG 112 H 0.00 0.53 0.23 -0.55 8.46 8.68 3i1rP1 ARG 112 HA 0.01 0.13 0.29 -0.75 4.34 4.01 3i1rP1 ARG 112 HB2 0.00 0.02 -0.04 -0.04 1.90 1.85 3i1rP1 ARG 112 HB3 0.00 -0.04 -0.09 -0.04 1.80 1.63 3i1rP1 ARG 112 HG2 0.01 -0.09 -0.08 -0.04 1.67 1.47 3i1rP1 ARG 112 HG3 0.01 -0.05 -0.83 -0.04 1.67 0.75 3i1rP1 ARG 112 HD2 0.01 -0.06 0.03 -0.04 3.22 3.16 3i1rP1 ARG 112 HD3 0.01 0.03 -0.24 -0.04 3.22 2.98 3i1rP1 LEU 113 H 0.00 -0.00 -0.14 -0.55 8.37 7.69 3i1rP1 LEU 113 HA -0.00 -0.06 0.31 -0.75 4.35 3.85 3i1rP1 LEU 113 HB2 0.00 -0.00 0.07 -0.04 1.64 1.66 3i1rP1 LEU 113 HB3 0.00 -0.03 -0.07 -0.04 1.64 1.50 3i1rP1 LEU 113 HG 0.00 0.14 0.08 -0.04 1.64 1.82 3i1rP1 LEU 113 HD13 0.00 -0.02 -0.01 -0.04 0.93 0.87 3i1rP1 LEU 113 HD23 0.00 -0.09 -0.35 -0.04 0.89 0.42 3i1rP1 ASN 114 H -0.00 -0.01 -0.15 -0.55 8.53 7.82 3i1rP1 ASN 114 HA -0.00 0.24 0.59 -0.75 4.76 4.83 3i1rP1 ASN 114 HB2 -0.00 -0.01 0.03 -0.04 2.88 2.86 3i1rP1 ASN 114 HB3 0.00 0.23 -0.24 -0.04 2.79 2.74 3i1rP1 ASN 114 HD21 -0.00 -0.01 -0.04 -0.04 7.03 6.94 3i1rP1 ASN 114 HD22 -0.00 0.02 -0.03 -0.04 7.74 7.69