============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. HIS 9 0.900 -25.464 27.261 96.101 -99.200 -91.000 PHE 16 1.000 -25.962 21.826 90.945 -99.200 -91.000 TYR 17 0.840 -26.646 17.781 98.011 -99.200 -91.000 PHE 32 1.000 -16.806 29.717 96.555 -99.200 -91.000 PHE 38 1.000 -21.587 19.511 87.929 -99.200 -91.000 PHE 39 1.000 -24.614 13.694 94.204 -99.200 -91.000 HIS 59 0.900 -2.753 21.251 95.388 -99.200 -91.000 TRP 60 1.040 -6.979 22.319 97.107 -99.200 -91.000 TRP6 60 1.020 -6.503 24.196 98.453 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3i1sP1 MET 1 HA 0.02 0.02 0.27 -0.75 4.52 4.08 3i1sP1 MET 1 HB2 0.01 0.02 0.10 -0.04 2.15 2.24 3i1sP1 MET 1 HB3 0.01 -0.12 0.16 -0.04 2.03 2.03 3i1sP1 MET 1 HG2 0.01 -0.04 0.03 -0.04 2.63 2.58 3i1sP1 MET 1 HG3 0.01 0.05 -0.11 -0.04 2.56 2.47 3i1sP1 MET 1 HE3 0.02 0.06 0.03 -0.04 2.10 2.17 3i1sP1 VAL 2 H 0.04 0.14 0.16 -0.55 8.24 8.03 3i1sP1 VAL 2 HA -0.01 0.01 0.36 -0.75 4.13 3.74 3i1sP1 VAL 2 HB 0.10 -0.03 0.08 -0.04 2.12 2.24 3i1sP1 VAL 2 HG13 0.11 0.03 0.15 -0.04 0.97 1.22 3i1sP1 VAL 2 HG23 0.07 -0.03 -0.13 -0.04 0.95 0.82 3i1sP1 THR 3 H -0.07 0.19 0.28 -0.55 8.28 8.14 3i1sP1 THR 3 HA -0.01 0.16 0.43 -0.75 4.39 4.22 3i1sP1 THR 3 HB -0.01 0.15 -0.24 -0.04 4.32 4.19 3i1sP1 THR 3 HG23 -0.02 0.04 -0.11 -0.04 1.22 1.09 3i1sP1 ILE 4 H -0.03 0.57 0.09 -0.55 8.25 8.33 3i1sP1 ILE 4 HA -0.08 0.26 0.90 -0.75 4.18 4.51 3i1sP1 ILE 4 HB -0.03 0.08 0.20 -0.04 1.89 2.11 3i1sP1 ILE 4 HG12 -0.04 0.02 -0.03 -0.04 1.49 1.40 3i1sP1 ILE 4 HG13 -0.13 0.01 -0.13 -0.04 1.21 0.91 3i1sP1 ILE 4 HG23 -0.04 -0.03 -0.19 -0.04 0.93 0.62 3i1sP1 ILE 4 HD13 -0.13 0.00 -0.28 -0.04 0.88 0.43 3i1sP1 ARG 5 H -0.04 0.50 0.26 -0.55 8.46 8.63 3i1sP1 ARG 5 HA -0.04 -0.01 0.74 -0.75 4.34 4.28 3i1sP1 ARG 5 HB2 -0.01 -0.11 0.16 -0.04 1.90 1.90 3i1sP1 ARG 5 HB3 -0.02 -0.00 -0.21 -0.04 1.80 1.52 3i1sP1 ARG 5 HG2 -0.01 0.13 -0.08 -0.04 1.67 1.67 3i1sP1 ARG 5 HG3 0.01 0.02 -0.29 -0.04 1.67 1.37 3i1sP1 ARG 5 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.06 3i1sP1 ARG 5 HD3 -0.01 -0.03 -0.15 -0.04 3.22 2.99 3i1sP1 LEU 6 H -0.00 0.19 0.14 -0.55 8.37 8.15 3i1sP1 LEU 6 HA 0.04 0.31 0.65 -0.75 4.35 4.59 3i1sP1 LEU 6 HB2 0.13 -0.07 -0.12 -0.04 1.64 1.54 3i1sP1 LEU 6 HB3 0.00 0.02 -0.16 -0.04 1.64 1.46 3i1sP1 LEU 6 HG -0.04 -0.10 0.12 -0.04 1.64 1.58 3i1sP1 LEU 6 HD13 -0.13 0.02 -0.08 -0.04 0.93 0.70 3i1sP1 LEU 6 HD23 -0.17 -0.00 -0.14 -0.04 0.89 0.53 3i1sP1 ALA 7 H 0.10 0.31 0.05 -0.55 8.40 8.31 3i1sP1 ALA 7 HA 0.10 0.12 0.81 -0.75 4.34 4.62 3i1sP1 ALA 7 HB3 0.09 0.07 -0.09 -0.04 1.41 1.44 3i1sP1 ARG 8 H 0.08 0.13 0.07 -0.55 8.46 8.19 3i1sP1 ARG 8 HA -0.10 -0.05 0.25 -0.75 4.34 3.68 3i1sP1 ARG 8 HB2 0.08 -0.03 0.10 -0.04 1.90 2.01 3i1sP1 ARG 8 HB3 -0.03 0.03 0.13 -0.04 1.80 1.89 3i1sP1 ARG 8 HG2 -0.23 0.03 -0.13 -0.04 1.67 1.31 3i1sP1 ARG 8 HG3 -0.11 -0.05 -0.05 -0.04 1.67 1.42 3i1sP1 ARG 8 HD2 0.00 -0.03 -0.01 -0.04 3.22 3.14 3i1sP1 ARG 8 HD3 -0.05 0.08 -0.08 -0.04 3.22 3.12 3i1sP1 HIS 9 H 0.07 0.46 0.21 -0.55 8.41 8.61 3i1sP1 HIS 9 HA -0.01 0.18 0.87 -0.75 4.63 4.92 3i1sP1 HIS 9 HB2 0.16 0.30 0.31 -0.04 3.26 3.99 3i1sP1 HIS 9 HB3 0.04 -0.12 0.26 -0.04 3.20 3.34 3i1sP1 HIS 9 HD2 0.02 0.10 -0.24 -0.04 6.97 6.81 3i1sP1 HIS 9 HE1 -0.01 -0.01 -0.02 -0.04 7.75 7.67 3i1sP1 GLY 10 H 0.23 0.17 0.20 -0.55 8.43 8.48 3i1sP1 GLY 10 HA2 0.02 0.03 0.33 -0.51 4.01 3.87 3i1sP1 GLY 10 HA3 0.03 -0.11 0.38 -0.51 4.01 3.79 3i1sP1 ALA 11 H -0.03 0.25 0.04 -0.55 8.40 8.11 3i1sP1 ALA 11 HA -0.02 0.08 0.46 -0.75 4.34 4.10 3i1sP1 ALA 11 HB3 -0.02 0.03 -0.07 -0.04 1.41 1.31 3i1sP1 LYS 12 H -0.02 0.16 0.10 -0.55 8.42 8.10 3i1sP1 LYS 12 HA -0.02 0.01 0.45 -0.75 4.32 4.01 3i1sP1 LYS 12 HB2 -0.01 0.02 0.12 -0.04 1.87 1.95 3i1sP1 LYS 12 HB3 -0.01 0.02 0.16 -0.04 1.79 1.91 3i1sP1 LYS 12 HG2 -0.01 0.03 -0.22 -0.04 1.46 1.22 3i1sP1 LYS 12 HG3 -0.01 -0.03 0.01 -0.04 1.46 1.39 3i1sP1 LYS 12 HD2 -0.01 0.00 -0.01 -0.04 1.69 1.63 3i1sP1 LYS 12 HD3 -0.01 -0.00 0.01 -0.04 1.68 1.64 3i1sP1 LYS 12 HE2 -0.01 -0.01 0.01 -0.04 2.99 2.94 3i1sP1 LYS 12 HE3 -0.01 0.01 -0.03 -0.04 2.99 2.93 3i1sP1 LYS 13 H -0.01 0.12 0.22 -0.55 8.42 8.20 3i1sP1 LYS 13 HA -0.00 -0.01 0.36 -0.75 4.32 3.91 3i1sP1 LYS 13 HB2 -0.00 0.23 0.06 -0.04 1.87 2.11 3i1sP1 LYS 13 HB3 0.00 -0.00 0.22 -0.04 1.79 1.97 3i1sP1 LYS 13 HG2 -0.00 -0.09 -0.19 -0.04 1.46 1.14 3i1sP1 LYS 13 HG3 -0.00 0.02 -0.04 -0.04 1.46 1.40 3i1sP1 LYS 13 HD2 0.01 0.03 0.07 -0.04 1.69 1.76 3i1sP1 LYS 13 HD3 0.00 -0.03 0.05 -0.04 1.68 1.67 3i1sP1 LYS 13 HE2 0.01 -0.01 0.02 -0.04 2.99 2.96 3i1sP1 LYS 13 HE3 0.00 -0.01 -0.00 -0.04 2.99 2.94 3i1sP1 ARG 14 H -0.02 0.42 -0.67 -0.55 8.46 7.64 3i1sP1 ARG 14 HA -0.01 0.14 0.49 -0.75 4.34 4.21 3i1sP1 ARG 14 HB2 -0.02 -0.03 -0.18 -0.04 1.90 1.63 3i1sP1 ARG 14 HB3 -0.01 -0.04 0.08 -0.04 1.80 1.79 3i1sP1 ARG 14 HG2 -0.00 0.04 0.12 -0.04 1.67 1.79 3i1sP1 ARG 14 HG3 -0.01 0.07 -0.22 -0.04 1.67 1.47 3i1sP1 ARG 14 HD2 -0.01 -0.02 -0.05 -0.04 3.22 3.09 3i1sP1 ARG 14 HD3 -0.01 -0.04 -0.03 -0.04 3.22 3.10 3i1sP1 PRO 15 HA -0.11 0.07 0.31 -0.51 4.44 4.21 3i1sP1 PRO 15 HB2 -0.60 -0.04 -0.09 -0.04 2.28 1.51 3i1sP1 PRO 15 HB3 -0.18 0.03 0.04 -0.04 2.02 1.87 3i1sP1 PRO 15 HG2 -0.04 0.04 -0.03 -0.04 2.03 1.96 3i1sP1 PRO 15 HG3 0.02 0.03 -0.00 -0.04 2.03 2.04 3i1sP1 PRO 15 HD2 -0.01 0.20 -0.02 -0.04 3.68 3.81 3i1sP1 PRO 15 HD3 -0.02 0.04 -0.04 -0.04 3.65 3.59 3i1sP1 PHE 16 H -0.20 0.14 -0.20 -0.55 8.34 7.53 3i1sP1 PHE 16 HA -0.14 0.13 0.64 -0.75 4.62 4.50 3i1sP1 PHE 16 HB2 -0.07 0.17 0.00 -0.04 3.15 3.20 3i1sP1 PHE 16 HB3 -0.06 -0.25 0.22 -0.04 3.06 2.93 3i1sP1 PHE 16 HD2 -0.03 -0.07 0.02 -0.04 7.28 7.16 3i1sP1 PHE 16 HE2 -0.01 -0.05 -0.05 -0.04 7.38 7.24 3i1sP1 PHE 16 HZ -0.29 -0.07 -0.06 -0.04 7.32 6.86 3i1sP1 TYR 17 H -0.15 0.31 0.17 -0.55 8.29 8.07 3i1sP1 TYR 17 HA 0.04 0.28 0.44 -0.75 4.56 4.57 3i1sP1 TYR 17 HB2 0.07 -0.05 0.00 -0.04 3.06 3.04 3i1sP1 TYR 17 HB3 0.04 -0.13 -0.07 -0.04 2.98 2.78 3i1sP1 TYR 17 HD2 -0.03 0.04 -0.23 -0.04 7.15 6.89 3i1sP1 TYR 17 HE2 0.02 0.05 -0.09 -0.04 6.85 6.78 3i1sP1 GLN 18 H 0.16 -0.04 0.07 -0.55 8.47 8.10 3i1sP1 GLN 18 HA 0.04 -0.03 0.71 -0.75 4.36 4.32 3i1sP1 GLN 18 HB2 0.04 0.02 -0.08 -0.04 2.15 2.09 3i1sP1 GLN 18 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 3i1sP1 GLN 18 HG2 0.12 -0.00 0.20 -0.04 2.40 2.68 3i1sP1 GLN 18 HG3 0.07 0.27 0.12 -0.04 2.39 2.80 3i1sP1 GLN 18 HE21 -0.27 -0.02 -0.02 -0.04 6.97 6.62 3i1sP1 GLN 18 HE22 -0.21 0.01 -0.04 -0.04 7.69 7.42 3i1sP1 VAL 19 H 0.02 -0.03 0.03 -0.55 8.24 7.72 3i1sP1 VAL 19 HA -0.01 0.43 0.71 -0.75 4.13 4.52 3i1sP1 VAL 19 HB -0.04 -0.18 -0.03 -0.04 2.12 1.83 3i1sP1 VAL 19 HG13 -0.01 0.03 -0.08 -0.04 0.97 0.86 3i1sP1 VAL 19 HG23 -0.03 -0.01 -0.14 -0.04 0.95 0.72 3i1sP1 VAL 20 H -0.03 0.43 0.43 -0.55 8.24 8.52 3i1sP1 VAL 20 HA -0.05 0.08 0.70 -0.75 4.13 4.10 3i1sP1 VAL 20 HB -0.10 0.06 -0.14 -0.04 2.12 1.90 3i1sP1 VAL 20 HG13 -0.01 0.00 -0.07 -0.04 0.97 0.85 3i1sP1 VAL 20 HG23 0.11 0.07 -0.46 -0.04 0.95 0.63 3i1sP1 VAL 21 H -0.19 0.50 0.24 -0.55 8.24 8.25 3i1sP1 VAL 21 HA -0.26 0.18 0.64 -0.75 4.13 3.94 3i1sP1 VAL 21 HB -0.77 -0.12 0.14 -0.04 2.12 1.33 3i1sP1 VAL 21 HG13 -1.19 -0.00 -0.07 -0.04 0.97 -0.33 3i1sP1 VAL 21 HG23 -0.81 0.04 0.03 -0.04 0.95 0.17 3i1sP1 ALA 22 H -0.15 0.44 0.39 -0.55 8.40 8.53 3i1sP1 ALA 22 HA -0.09 -0.10 0.58 -0.75 4.34 3.98 3i1sP1 ALA 22 HB3 0.02 0.09 -0.03 -0.04 1.41 1.45 3i1sP1 ASP 23 H -0.02 0.11 0.10 -0.55 8.40 8.04 3i1sP1 ASP 23 HA -0.01 0.20 0.42 -0.75 4.63 4.49 3i1sP1 ASP 23 HB2 0.00 0.03 0.03 -0.04 2.71 2.73 3i1sP1 ASP 23 HB3 -0.00 -0.02 0.11 -0.04 2.70 2.74 3i1sP1 SER 24 H -0.00 0.66 0.28 -0.55 8.46 8.84 3i1sP1 SER 24 HA 0.00 0.07 0.16 -0.75 4.49 3.97 3i1sP1 SER 24 HB2 0.00 -0.07 0.06 -0.04 3.95 3.90 3i1sP1 SER 24 HB3 -0.00 0.08 0.11 -0.04 3.93 4.08 3i1sP1 ARG 25 H 0.00 0.06 -0.39 -0.55 8.46 7.58 3i1sP1 ARG 25 HA 0.01 0.08 0.34 -0.75 4.34 4.01 3i1sP1 ARG 25 HB2 0.01 -0.01 -0.01 -0.04 1.90 1.85 3i1sP1 ARG 25 HB3 0.01 -0.02 0.14 -0.04 1.80 1.89 3i1sP1 ARG 25 HG2 0.01 -0.00 -0.00 -0.04 1.67 1.63 3i1sP1 ARG 25 HG3 0.01 -0.03 0.03 -0.04 1.67 1.64 3i1sP1 ARG 25 HD2 0.01 -0.02 0.02 -0.04 3.22 3.18 3i1sP1 ARG 25 HD3 0.01 0.01 0.01 -0.04 3.22 3.21 3i1sP1 ASN 26 H 0.01 0.35 -0.79 -0.55 8.53 7.54 3i1sP1 ASN 26 HA 0.01 0.10 0.86 -0.75 4.76 4.98 3i1sP1 ASN 26 HB2 0.02 0.26 0.01 -0.04 2.88 3.13 3i1sP1 ASN 26 HB3 0.02 -0.33 0.19 -0.04 2.79 2.63 3i1sP1 ASN 26 HD21 0.00 -0.04 -0.12 -0.04 7.03 6.84 3i1sP1 ASN 26 HD22 0.01 0.17 -0.29 -0.04 7.74 7.59 3i1sP1 ALA 27 H 0.02 -0.02 0.11 -0.55 8.40 7.96 3i1sP1 ALA 27 HA 0.02 0.14 0.44 -0.75 4.34 4.18 3i1sP1 ALA 27 HB3 0.02 -0.03 0.02 -0.04 1.41 1.39 3i1sP1 ARG 28 H 0.02 0.11 0.12 -0.55 8.46 8.16 3i1sP1 ARG 28 HA 0.03 0.14 0.43 -0.75 4.34 4.18 3i1sP1 ARG 28 HB2 0.02 0.04 0.17 -0.04 1.90 2.08 3i1sP1 ARG 28 HB3 0.01 -0.08 0.16 -0.04 1.80 1.85 3i1sP1 ARG 28 HG2 0.04 -0.08 -0.04 -0.04 1.67 1.55 3i1sP1 ARG 28 HG3 0.04 0.05 0.08 -0.04 1.67 1.80 3i1sP1 ARG 28 HD2 0.06 -0.03 0.08 -0.04 3.22 3.29 3i1sP1 ARG 28 HD3 0.03 0.04 0.06 -0.04 3.22 3.30 3i1sP1 ASN 29 H 0.01 0.06 -0.11 -0.55 8.53 7.94 3i1sP1 ASN 29 HA 0.06 0.23 0.64 -0.75 4.76 4.93 3i1sP1 ASN 29 HB2 -0.07 -0.05 0.06 -0.04 2.88 2.79 3i1sP1 ASN 29 HB3 -0.11 0.05 0.13 -0.04 2.79 2.82 3i1sP1 ASN 29 HD21 -0.27 0.15 -0.87 -0.04 7.03 6.00 3i1sP1 ASN 29 HD22 -0.91 -0.04 -0.18 -0.04 7.74 6.57 3i1sP1 GLY 30 H 0.07 0.36 -0.90 -0.55 8.43 7.41 3i1sP1 GLY 30 HA2 0.08 0.18 0.63 -0.51 4.01 4.39 3i1sP1 GLY 30 HA3 0.05 -0.16 0.26 -0.51 4.01 3.66 3i1sP1 ARG 31 H 0.04 0.02 0.09 -0.55 8.46 8.06 3i1sP1 ARG 31 HA -0.02 0.04 0.42 -0.75 4.34 4.02 3i1sP1 ARG 31 HB2 -0.01 -0.00 0.12 -0.04 1.90 1.97 3i1sP1 ARG 31 HB3 0.00 -0.04 0.16 -0.04 1.80 1.88 3i1sP1 ARG 31 HG2 -0.05 -0.01 -0.34 -0.04 1.67 1.22 3i1sP1 ARG 31 HG3 -0.08 0.04 -0.05 -0.04 1.67 1.54 3i1sP1 ARG 31 HD2 -0.02 -0.00 -0.00 -0.04 3.22 3.16 3i1sP1 ARG 31 HD3 -0.01 -0.02 -0.02 -0.04 3.22 3.12 3i1sP1 PHE 32 H -0.28 0.17 0.17 -0.55 8.34 7.85 3i1sP1 PHE 32 HA -0.04 0.12 0.87 -0.75 4.62 4.82 3i1sP1 PHE 32 HB2 -0.03 0.00 -0.16 -0.04 3.15 2.92 3i1sP1 PHE 32 HB3 0.01 0.12 -0.16 -0.04 3.06 2.98 3i1sP1 PHE 32 HD2 0.00 0.10 -0.22 -0.04 7.28 7.11 3i1sP1 PHE 32 HE2 0.02 -0.06 -0.02 -0.04 7.38 7.27 3i1sP1 PHE 32 HZ 0.01 -0.02 -0.00 -0.04 7.32 7.26 3i1sP1 ILE 33 H -0.04 0.19 0.41 -0.55 8.25 8.27 3i1sP1 ILE 33 HA -0.11 -0.02 0.30 -0.75 4.18 3.59 3i1sP1 ILE 33 HB -0.33 0.02 -0.12 -0.04 1.89 1.42 3i1sP1 ILE 33 HG12 -0.06 0.01 0.01 -0.04 1.49 1.41 3i1sP1 ILE 33 HG13 -0.10 -0.12 0.14 -0.04 1.21 1.09 3i1sP1 ILE 33 HG23 -0.06 -0.00 -0.12 -0.04 0.93 0.70 3i1sP1 ILE 33 HD13 -0.13 -0.01 -0.13 -0.04 0.88 0.58 3i1sP1 GLU 34 H -0.08 0.36 0.11 -0.55 8.60 8.44 3i1sP1 GLU 34 HA 0.19 0.10 0.44 -0.75 4.29 4.26 3i1sP1 GLU 34 HB2 0.13 0.02 0.10 -0.04 2.09 2.30 3i1sP1 GLU 34 HB3 0.10 0.13 -0.02 -0.04 1.99 2.15 3i1sP1 GLU 34 HG2 -0.12 -0.05 -0.10 -0.04 2.34 2.03 3i1sP1 GLU 34 HG3 -0.18 -0.08 0.01 -0.04 2.34 2.05 3i1sP1 ARG 35 H 0.25 0.12 0.12 -0.55 8.46 8.39 3i1sP1 ARG 35 HA -0.02 0.11 0.49 -0.75 4.34 4.17 3i1sP1 ARG 35 HB2 0.04 0.02 0.12 -0.04 1.90 2.04 3i1sP1 ARG 35 HB3 0.08 -0.04 0.09 -0.04 1.80 1.89 3i1sP1 ARG 35 HG2 -0.05 0.11 0.05 -0.04 1.67 1.73 3i1sP1 ARG 35 HG3 -0.05 -0.00 -0.00 -0.04 1.67 1.57 3i1sP1 ARG 35 HD2 0.06 -0.02 -0.18 -0.04 3.22 3.04 3i1sP1 ARG 35 HD3 0.06 -0.13 -0.17 -0.04 3.22 2.93 3i1sP1 VAL 36 H 0.00 0.51 0.18 -0.55 8.24 8.38 3i1sP1 VAL 36 HA 0.06 -0.01 0.56 -0.75 4.13 3.98 3i1sP1 VAL 36 HB 0.03 0.13 -0.23 -0.04 2.12 2.01 3i1sP1 VAL 36 HG13 -0.05 -0.03 -0.07 -0.04 0.97 0.78 3i1sP1 VAL 36 HG23 0.06 -0.01 -0.08 -0.04 0.95 0.88 3i1sP1 GLY 37 H 0.10 0.03 0.01 -0.55 8.43 8.03 3i1sP1 GLY 37 HA2 0.12 -0.03 0.37 -0.51 4.01 3.96 3i1sP1 GLY 37 HA3 0.01 0.10 0.58 -0.51 4.01 4.20 3i1sP1 PHE 38 H -0.25 0.48 0.32 -0.55 8.34 8.34 3i1sP1 PHE 38 HA -0.08 0.02 0.88 -0.75 4.62 4.69 3i1sP1 PHE 38 HB2 -0.22 0.19 0.06 -0.04 3.15 3.13 3i1sP1 PHE 38 HB3 0.01 0.03 -0.22 -0.04 3.06 2.84 3i1sP1 PHE 38 HD2 -0.05 0.04 -0.18 -0.04 7.28 7.05 3i1sP1 PHE 38 HE2 0.09 -0.00 -0.08 -0.04 7.38 7.35 3i1sP1 PHE 38 HZ 0.07 -0.03 -0.07 -0.04 7.32 7.25 3i1sP1 PHE 39 H -0.02 0.18 -0.04 -0.55 8.34 7.90 3i1sP1 PHE 39 HA -0.25 0.19 1.05 -0.75 4.62 4.85 3i1sP1 PHE 39 HB2 -0.15 0.00 -0.08 -0.04 3.15 2.88 3i1sP1 PHE 39 HB3 -0.08 -0.10 0.00 -0.04 3.06 2.84 3i1sP1 PHE 39 HD2 -0.18 -0.03 -0.03 -0.04 7.28 7.00 3i1sP1 PHE 39 HE2 -0.10 0.04 -0.12 -0.04 7.38 7.15 3i1sP1 PHE 39 HZ -0.04 0.04 -0.10 -0.04 7.32 7.19 3i1sP1 ASN 40 H -0.54 0.40 0.24 -0.55 8.53 8.09 3i1sP1 ASN 40 HA -0.46 0.10 0.55 -0.75 4.76 4.20 3i1sP1 ASN 40 HB2 -0.00 0.08 -0.01 -0.04 2.88 2.90 3i1sP1 ASN 40 HB3 0.01 0.03 0.17 -0.04 2.79 2.95 3i1sP1 ASN 40 HD21 0.10 0.03 -0.01 -0.04 7.03 7.11 3i1sP1 ASN 40 HD22 0.24 -0.02 0.01 -0.04 7.74 7.93 3i1sP1 PRO 41 HA -0.15 0.11 0.48 -0.51 4.44 4.36 3i1sP1 PRO 41 HB2 -0.00 0.07 0.25 -0.04 2.28 2.55 3i1sP1 PRO 41 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 3i1sP1 PRO 41 HG2 0.13 0.04 0.01 -0.04 2.03 2.18 3i1sP1 PRO 41 HG3 -0.11 -0.02 -0.02 -0.04 2.03 1.84 3i1sP1 PRO 41 HD2 -0.13 0.25 -0.00 -0.04 3.68 3.76 3i1sP1 PRO 41 HD3 -0.39 0.02 -0.00 -0.04 3.65 3.24 3i1sP1 ILE 42 H -0.08 0.43 -0.28 -0.55 8.25 7.77 3i1sP1 ILE 42 HA -0.00 0.17 0.65 -0.75 4.18 4.24 3i1sP1 ILE 42 HB 0.01 -0.11 0.03 -0.04 1.89 1.78 3i1sP1 ILE 42 HG12 -0.02 -0.02 -0.54 -0.04 1.49 0.87 3i1sP1 ILE 42 HG13 0.01 -0.01 -0.06 -0.04 1.21 1.10 3i1sP1 ILE 42 HG23 0.01 0.00 0.00 -0.04 0.93 0.91 3i1sP1 ILE 42 HD13 0.00 0.02 0.15 -0.04 0.88 1.01 3i1sP1 ALA 43 H 0.02 0.06 0.13 -0.55 8.40 8.07 3i1sP1 ALA 43 HA 0.04 0.00 0.40 -0.75 4.34 4.02 3i1sP1 ALA 43 HB3 0.03 0.01 0.12 -0.04 1.41 1.53 3i1sP1 SER 44 H 0.03 0.03 0.13 -0.55 8.46 8.10 3i1sP1 SER 44 HA 0.02 0.28 0.71 -0.75 4.49 4.74 3i1sP1 SER 44 HB2 0.02 -0.07 0.11 -0.04 3.95 3.96 3i1sP1 SER 44 HB3 0.01 0.06 0.16 -0.04 3.93 4.12 3i1sP1 GLU 45 H 0.02 0.17 -0.02 -0.55 8.60 8.22 3i1sP1 GLU 45 HA 0.02 0.04 0.28 -0.75 4.29 3.87 3i1sP1 GLU 45 HB2 0.01 0.14 -0.07 -0.04 2.09 2.14 3i1sP1 GLU 45 HB3 0.01 0.01 0.18 -0.04 1.99 2.15 3i1sP1 GLU 45 HG2 0.02 0.01 -0.01 -0.04 2.34 2.32 3i1sP1 GLU 45 HG3 0.02 -0.04 -0.18 -0.04 2.34 2.10 3i1sP1 LYS 46 H 0.02 -0.15 -0.37 -0.55 8.42 7.37 3i1sP1 LYS 46 HA 0.02 0.29 0.91 -0.75 4.32 4.78 3i1sP1 LYS 46 HB2 0.02 -0.28 0.22 -0.04 1.87 1.79 3i1sP1 LYS 46 HB3 0.02 0.12 0.04 -0.04 1.79 1.92 3i1sP1 LYS 46 HG2 0.02 0.12 -0.01 -0.04 1.46 1.55 3i1sP1 LYS 46 HG3 0.02 -0.24 -0.31 -0.04 1.46 0.89 3i1sP1 LYS 46 HD2 0.02 0.01 0.08 -0.04 1.69 1.76 3i1sP1 LYS 46 HD3 0.03 0.04 0.03 -0.04 1.68 1.74 3i1sP1 LYS 46 HE2 0.03 0.12 -0.00 -0.04 2.99 3.10 3i1sP1 LYS 46 HE3 0.05 -0.08 0.09 -0.04 2.99 3.00 3i1sP1 GLU 47 H 0.03 0.07 0.12 -0.55 8.60 8.26 3i1sP1 GLU 47 HA 0.03 0.15 0.49 -0.75 4.29 4.20 3i1sP1 GLU 47 HB2 0.04 -0.06 0.18 -0.04 2.09 2.20 3i1sP1 GLU 47 HB3 0.04 0.01 0.00 -0.04 1.99 2.00 3i1sP1 GLU 47 HG2 0.02 -0.01 0.04 -0.04 2.34 2.36 3i1sP1 GLU 47 HG3 0.02 0.01 0.04 -0.04 2.34 2.37 3i1sP1 GLU 48 H 0.06 0.05 0.05 -0.55 8.60 8.20 3i1sP1 GLU 48 HA 0.04 0.30 0.71 -0.75 4.29 4.59 3i1sP1 GLU 48 HB2 0.09 0.04 -0.21 -0.04 2.09 1.97 3i1sP1 GLU 48 HB3 0.16 0.01 -0.00 -0.04 1.99 2.12 3i1sP1 GLU 48 HG2 0.02 -0.37 0.00 -0.04 2.34 1.95 3i1sP1 GLU 48 HG3 0.02 0.19 0.09 -0.04 2.34 2.60 3i1sP1 GLY 49 H 0.04 0.09 0.08 -0.55 8.43 8.11 3i1sP1 GLY 49 HA2 0.10 0.02 0.43 -0.51 4.01 4.04 3i1sP1 GLY 49 HA3 0.04 0.14 0.43 -0.51 4.01 4.10 3i1sP1 THR 50 H -0.05 0.18 0.10 -0.55 8.28 7.97 3i1sP1 THR 50 HA -0.22 0.24 0.82 -0.75 4.39 4.48 3i1sP1 THR 50 HB -0.01 0.03 0.10 -0.04 4.32 4.41 3i1sP1 THR 50 HG23 -0.00 -0.02 -0.11 -0.04 1.22 1.05 3i1sP1 ARG 51 H -0.83 0.53 0.25 -0.55 8.46 7.86 3i1sP1 ARG 51 HA -0.14 0.21 1.05 -0.75 4.34 4.70 3i1sP1 ARG 51 HB2 -0.19 -0.03 -0.07 -0.04 1.90 1.57 3i1sP1 ARG 51 HB3 -0.18 0.00 0.09 -0.04 1.80 1.68 3i1sP1 ARG 51 HG2 0.07 0.06 0.02 -0.04 1.67 1.79 3i1sP1 ARG 51 HG3 0.05 -0.06 -0.02 -0.04 1.67 1.60 3i1sP1 ARG 51 HD2 0.01 0.04 0.10 -0.04 3.22 3.33 3i1sP1 ARG 51 HD3 -0.04 -0.44 0.27 -0.04 3.22 2.97 3i1sP1 LEU 52 H -0.05 0.10 0.18 -0.55 8.37 8.06 3i1sP1 LEU 52 HA -0.05 0.25 0.65 -0.75 4.35 4.44 3i1sP1 LEU 52 HB2 -0.07 0.02 -0.15 -0.04 1.64 1.40 3i1sP1 LEU 52 HB3 -0.03 -0.04 -0.03 -0.04 1.64 1.50 3i1sP1 LEU 52 HG -0.02 -0.01 -0.07 -0.04 1.64 1.51 3i1sP1 LEU 52 HD13 -0.05 0.02 -0.05 -0.04 0.93 0.81 3i1sP1 LEU 52 HD23 -0.06 0.01 -0.12 -0.04 0.89 0.68 3i1sP1 ASP 53 H 0.01 0.02 0.07 -0.55 8.40 7.96 3i1sP1 ASP 53 HA 0.04 0.02 0.31 -0.75 4.63 4.24 3i1sP1 ASP 53 HB2 0.06 0.19 -0.16 -0.04 2.71 2.76 3i1sP1 ASP 53 HB3 0.07 0.01 0.15 -0.04 2.70 2.88 3i1sP1 LEU 54 H 0.02 0.01 -0.19 -0.55 8.37 7.66 3i1sP1 LEU 54 HA 0.02 0.09 0.17 -0.75 4.35 3.88 3i1sP1 LEU 54 HB2 0.02 0.07 0.12 -0.04 1.64 1.82 3i1sP1 LEU 54 HB3 0.01 0.07 0.10 -0.04 1.64 1.78 3i1sP1 LEU 54 HG 0.03 -0.09 0.04 -0.04 1.64 1.57 3i1sP1 LEU 54 HD13 0.01 0.05 0.04 -0.04 0.93 0.99 3i1sP1 LEU 54 HD23 0.02 -0.02 -0.01 -0.04 0.89 0.84 3i1sP1 ASP 55 H 0.03 0.14 0.08 -0.55 8.40 8.11 3i1sP1 ASP 55 HA 0.05 0.01 0.35 -0.75 4.63 4.29 3i1sP1 ASP 55 HB2 0.04 0.06 -0.04 -0.04 2.71 2.73 3i1sP1 ASP 55 HB3 0.03 0.04 0.10 -0.04 2.70 2.83 3i1sP1 ARG 56 H 0.09 0.18 -0.16 -0.55 8.46 8.02 3i1sP1 ARG 56 HA 0.21 -0.02 0.48 -0.75 4.34 4.25 3i1sP1 ARG 56 HB2 0.12 0.25 0.22 -0.04 1.90 2.45 3i1sP1 ARG 56 HB3 0.20 0.02 0.01 -0.04 1.80 1.99 3i1sP1 ARG 56 HG2 0.11 -0.07 0.06 -0.04 1.67 1.72 3i1sP1 ARG 56 HG3 0.14 0.01 0.06 -0.04 1.67 1.83 3i1sP1 ARG 56 HD2 0.36 0.04 0.03 -0.04 3.22 3.61 3i1sP1 ARG 56 HD3 0.27 -0.04 0.10 -0.04 3.22 3.51 3i1sP1 ILE 57 H 0.11 0.86 0.11 -0.55 8.25 8.78 3i1sP1 ILE 57 HA 0.14 0.01 0.43 -0.75 4.18 4.01 3i1sP1 ILE 57 HB 0.06 -0.14 -0.05 -0.04 1.89 1.72 3i1sP1 ILE 57 HG12 0.06 0.35 0.07 -0.04 1.49 1.93 3i1sP1 ILE 57 HG13 0.02 -0.17 -0.07 -0.04 1.21 0.95 3i1sP1 ILE 57 HG23 0.03 -0.02 -0.12 -0.04 0.93 0.77 3i1sP1 ILE 57 HD13 0.02 0.02 -0.03 -0.04 0.88 0.85 3i1sP1 ALA 58 H 0.09 0.11 -0.34 -0.55 8.40 7.71 3i1sP1 ALA 58 HA 0.06 -0.01 0.21 -0.75 4.34 3.85 3i1sP1 ALA 58 HB3 0.05 0.01 0.03 -0.04 1.41 1.46 3i1sP1 HIS 59 H 0.20 0.61 -0.23 -0.55 8.41 8.44 3i1sP1 HIS 59 HA -0.04 0.01 0.37 -0.75 4.63 4.22 3i1sP1 HIS 59 HB2 -0.05 -0.07 0.06 -0.04 3.26 3.16 3i1sP1 HIS 59 HB3 0.03 0.20 0.19 -0.04 3.20 3.57 3i1sP1 HIS 59 HD2 -0.58 -0.01 -0.03 -0.04 6.97 6.31 3i1sP1 HIS 59 HE1 -0.33 -0.00 -0.07 -0.04 7.75 7.30 3i1sP1 TRP 60 H 0.24 0.41 -0.08 -0.55 7.97 8.00 3i1sP1 TRP 60 HA -0.43 0.05 0.18 -0.75 4.62 3.68 3i1sP1 TRP 60 HB2 -0.06 0.09 0.10 -0.04 3.23 3.32 3i1sP1 TRP 60 HB3 -0.09 -0.06 -0.10 -0.04 3.23 2.95 3i1sP1 TRP 60 HD1 0.07 0.36 0.10 -0.04 7.22 7.71 3i1sP1 TRP 60 HE1 0.15 -0.02 -0.02 -0.04 10.20 10.27 3i1sP1 TRP 60 HE3 -0.08 0.04 -0.07 -0.04 7.59 7.44 3i1sP1 TRP 60 HZ2 0.08 0.01 -0.05 -0.04 7.44 7.43 3i1sP1 TRP 60 HZ3 -0.01 -0.00 -0.04 -0.04 7.13 7.03 3i1sP1 TRP 60 HH2 0.03 -0.00 -0.05 -0.04 7.19 7.12 3i1sP1 VAL 61 H 0.14 0.48 -0.21 -0.55 8.24 8.10 3i1sP1 VAL 61 HA 0.06 -0.03 0.48 -0.75 4.13 3.89 3i1sP1 VAL 61 HB 0.05 0.08 0.05 -0.04 2.12 2.26 3i1sP1 VAL 61 HG13 0.02 -0.02 -0.05 -0.04 0.97 0.89 3i1sP1 VAL 61 HG23 0.06 0.09 -0.05 -0.04 0.95 1.02 3i1sP1 GLY 62 H 0.01 0.75 -0.27 -0.55 8.43 8.38 3i1sP1 GLY 62 HA2 -0.00 -0.06 0.55 -0.51 4.01 3.99 3i1sP1 GLY 62 HA3 0.00 -0.02 0.41 -0.51 4.01 3.89 3i1sP1 GLN 63 H -0.02 0.25 -0.89 -0.55 8.47 7.27 3i1sP1 GLN 63 HA -0.05 -0.04 0.38 -0.75 4.36 3.90 3i1sP1 GLN 63 HB2 -0.26 0.21 -0.37 -0.04 2.15 1.69 3i1sP1 GLN 63 HB3 -0.23 0.04 -0.02 -0.04 2.02 1.76 3i1sP1 GLN 63 HG2 -0.09 -0.05 0.15 -0.04 2.40 2.37 3i1sP1 GLN 63 HG3 -0.10 -0.02 0.13 -0.04 2.39 2.35 3i1sP1 GLN 63 HE21 -0.15 -0.06 -0.01 -0.04 6.97 6.71 3i1sP1 GLN 63 HE22 -0.09 -0.00 0.02 -0.04 7.69 7.58 3i1sP1 GLY 64 H 0.01 0.18 0.18 -0.55 8.43 8.25 3i1sP1 GLY 64 HA2 0.02 -0.03 0.35 -0.51 4.01 3.84 3i1sP1 GLY 64 HA3 0.02 0.03 0.37 -0.51 4.01 3.92 3i1sP1 ALA 65 H 0.05 0.16 0.08 -0.55 8.40 8.14 3i1sP1 ALA 65 HA 0.07 0.23 0.86 -0.75 4.34 4.74 3i1sP1 ALA 65 HB3 0.14 -0.01 -0.30 -0.04 1.41 1.19 3i1sP1 THR 66 H 0.02 0.32 0.13 -0.55 8.28 8.20 3i1sP1 THR 66 HA 0.01 0.02 0.43 -0.75 4.39 4.09 3i1sP1 THR 66 HB -0.00 -0.03 0.08 -0.04 4.32 4.32 3i1sP1 THR 66 HG23 -0.00 -0.02 -0.00 -0.04 1.22 1.15 3i1sP1 ILE 67 H -0.01 0.16 0.10 -0.55 8.25 7.95 3i1sP1 ILE 67 HA -0.02 0.13 0.68 -0.75 4.18 4.22 3i1sP1 ILE 67 HB -0.00 0.20 -0.01 -0.04 1.89 2.04 3i1sP1 ILE 67 HG12 -0.03 -0.06 -0.17 -0.04 1.49 1.18 3i1sP1 ILE 67 HG13 -0.03 0.04 0.03 -0.04 1.21 1.21 3i1sP1 ILE 67 HG23 -0.01 -0.01 0.02 -0.04 0.93 0.89 3i1sP1 ILE 67 HD13 -0.02 0.00 -0.08 -0.04 0.88 0.75 3i1sP1 SER 68 H -0.03 0.62 0.26 -0.55 8.46 8.76 3i1sP1 SER 68 HA -0.03 0.06 0.33 -0.75 4.49 4.10 3i1sP1 SER 68 HB2 -0.03 0.13 0.17 -0.04 3.95 4.18 3i1sP1 SER 68 HB3 -0.05 -0.05 0.25 -0.04 3.93 4.04 3i1sP1 ASP 69 H -0.03 0.18 0.22 -0.55 8.40 8.21 3i1sP1 ASP 69 HA -0.04 0.16 0.39 -0.75 4.63 4.39 3i1sP1 ASP 69 HB2 -0.04 0.06 0.02 -0.04 2.71 2.70 3i1sP1 ASP 69 HB3 -0.03 0.08 0.15 -0.04 2.70 2.86 3i1sP1 ARG 70 H -0.07 0.08 -0.14 -0.55 8.46 7.78 3i1sP1 ARG 70 HA -0.11 0.14 0.32 -0.75 4.34 3.93 3i1sP1 ARG 70 HB2 -0.10 0.05 0.07 -0.04 1.90 1.88 3i1sP1 ARG 70 HB3 -0.13 -0.04 0.04 -0.04 1.80 1.63 3i1sP1 ARG 70 HG2 -0.22 0.03 -0.05 -0.04 1.67 1.39 3i1sP1 ARG 70 HG3 -0.27 -0.02 -0.20 -0.04 1.67 1.14 3i1sP1 ARG 70 HD2 -0.16 -0.01 0.05 -0.04 3.22 3.07 3i1sP1 ARG 70 HD3 -0.11 0.03 -0.01 -0.04 3.22 3.09 3i1sP1 VAL 71 H -0.10 0.12 -0.29 -0.55 8.24 7.43 3i1sP1 VAL 71 HA -0.18 0.08 0.48 -0.75 4.13 3.75 3i1sP1 VAL 71 HB -0.10 -0.06 -0.07 -0.04 2.12 1.85 3i1sP1 VAL 71 HG13 -0.06 0.04 0.06 -0.04 0.97 0.97 3i1sP1 VAL 71 HG23 -0.07 0.02 -0.26 -0.04 0.95 0.60 3i1sP1 ALA 72 H -0.07 0.76 -0.06 -0.55 8.40 8.49 3i1sP1 ALA 72 HA -0.05 0.02 0.43 -0.75 4.34 3.98 3i1sP1 ALA 72 HB3 -0.04 0.03 0.00 -0.04 1.41 1.36 3i1sP1 ALA 73 H -0.09 0.32 -0.60 -0.55 8.40 7.47 3i1sP1 ALA 73 HA -0.07 0.04 0.50 -0.75 4.34 4.05 3i1sP1 ALA 73 HB3 -0.10 0.07 0.08 -0.04 1.41 1.42 3i1sP1 LEU 74 H -0.18 0.39 -0.10 -0.55 8.37 7.94 3i1sP1 LEU 74 HA -0.23 0.03 0.39 -0.75 4.35 3.79 3i1sP1 LEU 74 HB2 -0.21 0.22 0.23 -0.04 1.64 1.83 3i1sP1 LEU 74 HB3 -0.25 -0.06 -0.08 -0.04 1.64 1.22 3i1sP1 LEU 74 HG -0.44 0.21 0.07 -0.04 1.64 1.43 3i1sP1 LEU 74 HD13 -0.49 -0.04 -0.08 -0.04 0.93 0.28 3i1sP1 LEU 74 HD23 -0.91 -0.01 -0.04 -0.04 0.89 -0.11 3i1sP1 ILE 75 H -0.10 0.59 -0.19 -0.55 8.25 8.00 3i1sP1 ILE 75 HA -0.06 -0.03 0.31 -0.75 4.18 3.65 3i1sP1 ILE 75 HB -0.04 0.17 0.03 -0.04 1.89 2.01 3i1sP1 ILE 75 HG12 -0.07 -0.09 -0.01 -0.04 1.49 1.28 3i1sP1 ILE 75 HG13 -0.07 0.32 0.18 -0.04 1.21 1.60 3i1sP1 ILE 75 HG23 -0.02 -0.02 -0.05 -0.04 0.93 0.79 3i1sP1 ILE 75 HD13 -0.03 -0.02 -0.09 -0.04 0.88 0.70 3i1sP1 LYS 76 H -0.06 0.46 -0.33 -0.55 8.42 7.93 3i1sP1 LYS 76 HA -0.04 -0.03 0.40 -0.75 4.32 3.90 3i1sP1 LYS 76 HB2 -0.06 0.15 0.20 -0.04 1.87 2.12 3i1sP1 LYS 76 HB3 -0.04 -0.05 0.01 -0.04 1.79 1.66 3i1sP1 LYS 76 HG2 -0.04 0.06 0.05 -0.04 1.46 1.49 3i1sP1 LYS 76 HG3 -0.04 -0.05 0.01 -0.04 1.46 1.34 3i1sP1 LYS 76 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 3i1sP1 LYS 76 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 3i1sP1 LYS 76 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 3i1sP1 LYS 76 HE3 -0.02 -0.01 -0.01 -0.04 2.99 2.91 3i1sP1 GLU 77 H -0.08 0.44 -0.45 -0.55 8.60 7.96 3i1sP1 GLU 77 HA -0.04 0.08 0.63 -0.75 4.29 4.21 3i1sP1 GLU 77 HB2 -0.11 0.04 0.10 -0.04 2.09 2.08 3i1sP1 GLU 77 HB3 -0.06 -0.07 0.11 -0.04 1.99 1.93 3i1sP1 GLU 77 HG2 -0.06 -0.05 -0.05 -0.04 2.34 2.15 3i1sP1 GLU 77 HG3 -0.08 0.27 -0.01 -0.04 2.34 2.48 3i1sP1 VAL 78 H -0.06 0.40 -0.17 -0.55 8.24 7.86 3i1sP1 VAL 78 HA -0.04 0.08 0.54 -0.75 4.13 3.96 3i1sP1 VAL 78 HB -0.04 0.05 0.11 -0.04 2.12 2.20 3i1sP1 VAL 78 HG13 -0.03 -0.03 0.11 -0.04 0.97 0.97 3i1sP1 VAL 78 HG23 -0.08 0.09 -0.17 -0.04 0.95 0.74 3i1sP1 ASN 79 H -0.03 0.15 -1.30 -0.55 8.53 6.80 3i1sP1 ASN 79 HA -0.02 0.04 0.23 -0.75 4.76 4.25 3i1sP1 ASN 79 HB2 -0.01 -0.02 -0.36 -0.04 2.88 2.45 3i1sP1 ASN 79 HB3 -0.01 0.09 0.05 -0.04 2.79 2.87 3i1sP1 ASN 79 HD21 -0.00 -0.03 0.03 -0.04 7.03 6.98 3i1sP1 ASN 79 HD22 -0.01 -0.01 0.00 -0.04 7.74 7.69 3i1sP1 LYS 80 H -0.03 0.11 -0.92 -0.55 8.42 7.03 3i1sP1 LYS 80 HA -0.01 0.13 0.48 -0.75 4.32 4.16 3i1sP1 LYS 80 HB2 -0.02 0.35 0.00 -0.04 1.87 2.15 3i1sP1 LYS 80 HB3 -0.01 -0.07 -0.02 -0.04 1.79 1.65 3i1sP1 LYS 80 HG2 -0.01 -0.02 -0.02 -0.04 1.46 1.37 3i1sP1 LYS 80 HG3 -0.02 0.11 -0.08 -0.04 1.46 1.44 3i1sP1 LYS 80 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 3i1sP1 LYS 80 HD3 -0.00 -0.03 -0.03 -0.04 1.68 1.57 3i1sP1 LYS 80 HE2 -0.00 -0.03 0.00 -0.04 2.99 2.92 3i1sP1 LYS 80 HE3 -0.01 0.04 0.00 -0.04 2.99 2.98