============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 18 1.000 4.411 14.718 8.167 -99.200 -91.000 PHE 25 1.000 -2.538 10.676 15.607 -99.200 -91.000 HIS 33 0.900 -17.550 1.523 11.830 -99.200 -91.000 PHE 39 1.000 -7.646 2.448 16.363 -99.200 -91.000 TYR 82 0.840 -3.496 -2.525 17.034 -99.200 -91.000 PHE 85 1.000 3.327 4.214 23.744 -99.200 -91.000 HIS 90 0.900 6.082 4.862 36.861 -99.200 -91.000 PHE 92 1.000 3.415 8.401 26.557 -99.200 -91.000 TYR 97 0.840 4.248 11.042 21.449 -99.200 -91.000 HIS 105 0.900 7.371 16.823 12.896 -99.200 -91.000 PHE 107 1.000 14.434 22.856 17.946 -99.200 -91.000 PHE 110 1.000 20.334 20.210 16.406 -99.200 -91.000 TYR 111 0.840 13.673 12.166 16.766 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1l1oA1 ASP 3 HA 0.02 -0.06 0.21 -0.75 4.63 4.05 1l1oA1 ASP 3 HB2 0.01 0.04 0.04 -0.04 2.71 2.76 1l1oA1 ASP 3 HB3 0.01 0.02 -0.04 -0.04 2.70 2.65 1l1oA1 MET 4 H 0.02 0.10 0.08 -0.55 8.47 8.12 1l1oA1 MET 4 HA 0.03 0.21 0.48 -0.75 4.52 4.49 1l1oA1 MET 4 HB2 0.03 -0.06 0.03 -0.04 2.15 2.12 1l1oA1 MET 4 HB3 0.04 0.07 -0.05 -0.04 2.03 2.05 1l1oA1 MET 4 HG2 0.04 0.09 -0.02 -0.04 2.63 2.70 1l1oA1 MET 4 HG3 0.03 -0.01 -0.07 -0.04 2.56 2.47 1l1oA1 MET 4 HE3 0.05 0.00 -0.11 -0.04 2.10 2.00 1l1oA1 MET 5 H 0.02 0.07 -0.10 -0.55 8.47 7.91 1l1oA1 MET 5 HA 0.03 0.11 0.34 -0.75 4.52 4.25 1l1oA1 MET 5 HB2 0.02 -0.06 0.06 -0.04 2.15 2.13 1l1oA1 MET 5 HB3 0.02 0.04 -0.04 -0.04 2.03 2.01 1l1oA1 MET 5 HG2 0.02 0.01 0.03 -0.04 2.63 2.66 1l1oA1 MET 5 HG3 0.01 -0.02 -0.01 -0.04 2.56 2.50 1l1oA1 MET 5 HE3 0.00 -0.01 -0.03 -0.04 2.10 2.03 1l1oA1 ASP 6 H 0.02 0.09 -0.74 -0.55 8.40 7.22 1l1oA1 ASP 6 HA 0.02 0.20 0.81 -0.75 4.63 4.90 1l1oA1 ASP 6 HB2 0.02 0.04 -0.04 -0.04 2.71 2.68 1l1oA1 ASP 6 HB3 0.01 0.01 0.11 -0.04 2.70 2.79 1l1oA1 LEU 7 H 0.03 0.47 -0.19 -0.55 8.37 8.14 1l1oA1 LEU 7 HA 0.03 0.17 0.84 -0.75 4.35 4.63 1l1oA1 LEU 7 HB2 0.04 0.03 0.03 -0.04 1.64 1.70 1l1oA1 LEU 7 HB3 0.04 0.09 0.11 -0.04 1.64 1.84 1l1oA1 LEU 7 HG 0.03 -0.05 -0.21 -0.04 1.64 1.36 1l1oA1 LEU 7 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.87 1l1oA1 LEU 7 HD23 0.03 0.02 0.03 -0.04 0.89 0.92 1l1oA1 PRO 8 HA 0.05 0.03 0.45 -0.51 4.44 4.46 1l1oA1 PRO 8 HB2 0.07 0.06 -0.07 -0.04 2.28 2.31 1l1oA1 PRO 8 HB3 0.06 -0.04 -0.04 -0.04 2.02 1.96 1l1oA1 PRO 8 HG2 0.04 0.29 -0.12 -0.04 2.03 2.21 1l1oA1 PRO 8 HG3 0.03 0.01 -0.04 -0.04 2.03 1.99 1l1oA1 PRO 8 HD2 0.05 0.02 0.13 -0.04 3.68 3.83 1l1oA1 PRO 8 HD3 0.03 0.16 0.15 -0.04 3.65 3.95 1l1oA1 ARG 9 H 0.07 0.15 0.03 -0.55 8.46 8.16 1l1oA1 ARG 9 HA 0.08 0.38 0.59 -0.75 4.34 4.63 1l1oA1 ARG 9 HB2 0.07 -0.04 0.00 -0.04 1.90 1.89 1l1oA1 ARG 9 HB3 0.07 -0.09 -0.32 -0.04 1.80 1.42 1l1oA1 ARG 9 HG2 0.06 -0.11 -0.23 -0.04 1.67 1.35 1l1oA1 ARG 9 HG3 0.06 0.23 -0.57 -0.04 1.67 1.35 1l1oA1 ARG 9 HD2 0.06 -0.13 -0.14 -0.04 3.22 2.96 1l1oA1 ARG 9 HD3 0.05 -0.12 -0.30 -0.04 3.22 2.81 1l1oA1 SER 10 H 0.08 0.38 0.14 -0.55 8.46 8.51 1l1oA1 SER 10 HA 0.09 0.03 0.43 -0.75 4.49 4.29 1l1oA1 SER 10 HB2 -0.28 -0.07 -0.02 -0.04 3.95 3.53 1l1oA1 SER 10 HB3 0.11 0.05 0.01 -0.04 3.93 4.06 1l1oA1 ARG 11 H 0.06 0.14 0.21 -0.55 8.46 8.32 1l1oA1 ARG 11 HA 0.07 0.33 0.81 -0.75 4.34 4.79 1l1oA1 ARG 11 HB2 0.00 -0.00 0.20 -0.04 1.90 2.06 1l1oA1 ARG 11 HB3 0.03 -0.06 0.07 -0.04 1.80 1.79 1l1oA1 ARG 11 HG2 0.19 0.01 0.04 -0.04 1.67 1.87 1l1oA1 ARG 11 HG3 0.13 0.08 0.05 -0.04 1.67 1.88 1l1oA1 ARG 11 HD2 0.10 0.03 0.02 -0.04 3.22 3.32 1l1oA1 ARG 11 HD3 0.25 -0.07 -0.00 -0.04 3.22 3.36 1l1oA1 ILE 12 H 0.04 0.51 0.37 -0.55 8.25 8.62 1l1oA1 ILE 12 HA 0.00 0.16 0.67 -0.75 4.18 4.26 1l1oA1 ILE 12 HB -0.08 -0.12 0.08 -0.04 1.89 1.74 1l1oA1 ILE 12 HG12 0.03 0.11 -0.16 -0.04 1.49 1.42 1l1oA1 ILE 12 HG13 0.31 -0.11 -0.38 -0.04 1.21 0.99 1l1oA1 ILE 12 HG23 -0.63 0.04 -0.46 -0.04 0.93 -0.17 1l1oA1 ILE 12 HD13 -0.12 -0.01 -0.25 -0.04 0.88 0.47 1l1oA1 ASN 13 H 0.03 0.18 0.16 -0.55 8.53 8.36 1l1oA1 ASN 13 HA -0.05 0.20 0.75 -0.75 4.76 4.90 1l1oA1 ASN 13 HB2 0.05 -0.18 0.18 -0.04 2.88 2.89 1l1oA1 ASN 13 HB3 -0.05 0.09 0.09 -0.04 2.79 2.88 1l1oA1 ASN 13 HD21 -0.01 0.12 -0.05 -0.04 7.03 7.05 1l1oA1 ASN 13 HD22 -0.02 -0.01 -0.01 -0.04 7.74 7.66 1l1oA1 ALA 14 H 0.33 0.12 0.07 -0.55 8.40 8.36 1l1oA1 ALA 14 HA 0.11 0.13 0.29 -0.75 4.34 4.12 1l1oA1 ALA 14 HB3 0.12 0.03 -0.12 -0.04 1.41 1.40 1l1oA1 GLY 15 H 0.07 0.00 -0.20 -0.55 8.43 7.76 1l1oA1 GLY 15 HA2 0.03 0.09 0.31 -0.51 4.01 3.93 1l1oA1 GLY 15 HA3 0.03 0.04 0.24 -0.51 4.01 3.81 1l1oA1 MET 16 H 0.06 0.33 -0.44 -0.55 8.47 7.88 1l1oA1 MET 16 HA 0.08 0.17 0.73 -0.75 4.52 4.74 1l1oA1 MET 16 HB2 0.00 0.03 0.08 -0.04 2.15 2.22 1l1oA1 MET 16 HB3 0.18 0.05 -0.06 -0.04 2.03 2.16 1l1oA1 MET 16 HG2 -0.03 0.08 -0.02 -0.04 2.63 2.63 1l1oA1 MET 16 HG3 -0.03 -0.09 -0.14 -0.04 2.56 2.26 1l1oA1 MET 16 HE3 -0.18 0.02 -0.04 -0.04 2.10 1.86 1l1oA1 LEU 17 H 0.07 0.32 -0.03 -0.55 8.37 8.18 1l1oA1 LEU 17 HA 0.08 0.02 0.18 -0.75 4.35 3.88 1l1oA1 LEU 17 HB2 -0.01 0.13 0.12 -0.04 1.64 1.84 1l1oA1 LEU 17 HB3 -0.03 0.06 -0.06 -0.04 1.64 1.57 1l1oA1 LEU 17 HG -0.04 -0.06 -0.04 -0.04 1.64 1.46 1l1oA1 LEU 17 HD13 -0.24 0.05 0.02 -0.04 0.93 0.72 1l1oA1 LEU 17 HD23 -0.11 -0.01 -0.20 -0.04 0.89 0.53 1l1oA1 ALA 18 H 0.04 0.14 -0.46 -0.55 8.40 7.58 1l1oA1 ALA 18 HA 0.01 0.11 0.62 -0.75 4.34 4.32 1l1oA1 ALA 18 HB3 0.00 0.01 0.05 -0.04 1.41 1.43 1l1oA1 GLN 19 H 0.08 0.87 0.06 -0.55 8.47 8.94 1l1oA1 GLN 19 HA -0.09 0.14 0.84 -0.75 4.36 4.50 1l1oA1 GLN 19 HB2 -0.03 0.02 0.11 -0.04 2.15 2.22 1l1oA1 GLN 19 HB3 -0.20 -0.01 0.16 -0.04 2.02 1.93 1l1oA1 GLN 19 HG2 -0.04 -0.01 0.04 -0.04 2.40 2.35 1l1oA1 GLN 19 HG3 -0.04 0.01 -0.03 -0.04 2.39 2.29 1l1oA1 GLN 19 HE21 0.03 0.51 0.32 -0.04 6.97 7.79 1l1oA1 GLN 19 HE22 0.02 -0.06 0.06 -0.04 7.69 7.68 1l1oA1 PHE 20 H 0.15 0.23 -0.51 -0.55 8.34 7.65 1l1oA1 PHE 20 HA 0.00 0.29 0.93 -0.75 4.62 5.09 1l1oA1 PHE 20 HB2 0.00 -0.04 -0.13 -0.04 3.15 2.95 1l1oA1 PHE 20 HB3 0.02 -0.05 0.07 -0.04 3.06 3.06 1l1oA1 PHE 20 HD2 0.00 0.01 -0.18 -0.04 7.28 7.07 1l1oA1 PHE 20 HE2 -0.06 -0.02 -0.07 -0.04 7.38 7.20 1l1oA1 PHE 20 HZ 0.07 0.01 -0.06 -0.04 7.32 7.29 1l1oA1 ILE 21 H -0.00 0.17 -0.36 -0.55 8.25 7.50 1l1oA1 ILE 21 HA 0.04 0.01 0.36 -0.75 4.18 3.83 1l1oA1 ILE 21 HB -0.01 0.02 0.09 -0.04 1.89 1.95 1l1oA1 ILE 21 HG12 0.00 0.13 0.10 -0.04 1.49 1.68 1l1oA1 ILE 21 HG13 0.02 0.07 0.06 -0.04 1.21 1.31 1l1oA1 ILE 21 HG23 -0.00 0.00 -0.14 -0.04 0.93 0.75 1l1oA1 ILE 21 HD13 -0.01 0.03 0.11 -0.04 0.88 0.97 1l1oA1 ASP 22 H 0.03 0.44 0.18 -0.55 8.40 8.50 1l1oA1 ASP 22 HA 0.02 0.09 0.36 -0.75 4.63 4.35 1l1oA1 ASP 22 HB2 0.01 -0.12 -0.29 -0.04 2.71 2.26 1l1oA1 ASP 22 HB3 0.01 0.22 0.14 -0.04 2.70 3.03 1l1oA1 LYS 23 H 0.10 0.51 -0.17 -0.55 8.42 8.31 1l1oA1 LYS 23 HA 0.09 0.24 0.98 -0.75 4.32 4.87 1l1oA1 LYS 23 HB2 0.27 0.04 -0.02 -0.04 1.87 2.12 1l1oA1 LYS 23 HB3 0.29 0.04 -0.02 -0.04 1.79 2.06 1l1oA1 LYS 23 HG2 0.08 0.01 -0.00 -0.04 1.46 1.50 1l1oA1 LYS 23 HG3 0.04 0.07 -0.33 -0.04 1.46 1.20 1l1oA1 LYS 23 HD2 -0.14 0.04 -0.04 -0.04 1.69 1.50 1l1oA1 LYS 23 HD3 0.08 -0.03 -0.02 -0.04 1.68 1.67 1l1oA1 LYS 23 HE2 0.01 -0.03 -0.01 -0.04 2.99 2.91 1l1oA1 LYS 23 HE3 -0.04 0.03 -0.05 -0.04 2.99 2.89 1l1oA1 PRO 24 HA 0.06 0.10 0.71 -0.51 4.44 4.80 1l1oA1 PRO 24 HB2 0.06 0.07 0.05 -0.04 2.28 2.42 1l1oA1 PRO 24 HB3 0.05 -0.07 0.09 -0.04 2.02 2.05 1l1oA1 PRO 24 HG2 0.09 0.14 0.29 -0.04 2.03 2.51 1l1oA1 PRO 24 HG3 0.06 0.03 0.14 -0.04 2.03 2.22 1l1oA1 PRO 24 HD2 0.10 0.06 0.27 -0.04 3.68 4.07 1l1oA1 PRO 24 HD3 0.07 0.14 0.23 -0.04 3.65 4.05 1l1oA1 VAL 25 H 0.06 0.94 0.52 -0.55 8.24 9.21 1l1oA1 VAL 25 HA 0.03 0.16 0.99 -0.75 4.13 4.56 1l1oA1 VAL 25 HB -0.02 0.04 -0.02 -0.04 2.12 2.08 1l1oA1 VAL 25 HG13 -0.03 0.04 -0.25 -0.04 0.97 0.68 1l1oA1 VAL 25 HG23 0.06 -0.03 -0.39 -0.04 0.95 0.55 1l1oA1 CYS 26 H 0.05 0.70 0.04 -0.55 8.50 8.74 1l1oA1 CYS 26 HA 0.11 0.35 0.91 -0.75 4.58 5.19 1l1oA1 CYS 26 HB2 0.09 0.05 -0.28 -0.04 2.97 2.79 1l1oA1 CYS 26 HB3 0.09 0.02 -0.21 -0.04 2.97 2.84 1l1oA1 PHE 27 H 0.21 0.55 0.18 -0.55 8.34 8.74 1l1oA1 PHE 27 HA 0.05 0.22 0.92 -0.75 4.62 5.05 1l1oA1 PHE 27 HB2 0.01 0.01 -0.15 -0.04 3.15 2.98 1l1oA1 PHE 27 HB3 0.02 -0.05 0.01 -0.04 3.06 2.99 1l1oA1 PHE 27 HD2 0.01 0.02 -0.33 -0.04 7.28 6.94 1l1oA1 PHE 27 HE2 0.01 -0.16 -0.46 -0.04 7.38 6.74 1l1oA1 PHE 27 HZ 0.02 -0.13 -0.11 -0.04 7.32 7.05 1l1oA1 VAL 28 H -0.39 0.31 0.25 -0.55 8.24 7.86 1l1oA1 VAL 28 HA -0.21 0.39 1.42 -0.75 4.13 4.97 1l1oA1 VAL 28 HB -0.23 -0.03 0.13 -0.04 2.12 1.95 1l1oA1 VAL 28 HG13 -0.54 -0.02 -0.26 -0.04 0.97 0.11 1l1oA1 VAL 28 HG23 -0.33 0.00 -0.13 -0.04 0.95 0.45 1l1oA1 GLY 29 H -0.15 0.71 0.34 -0.55 8.43 8.78 1l1oA1 GLY 29 HA2 -0.11 0.08 0.53 -0.51 4.01 4.00 1l1oA1 GLY 29 HA3 -0.04 -0.03 0.07 -0.51 4.01 3.50 1l1oA1 ARG 30 H 0.01 0.64 0.29 -0.55 8.46 8.84 1l1oA1 ARG 30 HA -0.01 0.18 0.88 -0.75 4.34 4.63 1l1oA1 ARG 30 HB2 0.00 -0.06 0.04 -0.04 1.90 1.83 1l1oA1 ARG 30 HB3 0.01 0.05 0.17 -0.04 1.80 2.00 1l1oA1 ARG 30 HG2 0.02 0.18 -0.43 -0.04 1.67 1.40 1l1oA1 ARG 30 HG3 0.00 -0.09 -0.05 -0.04 1.67 1.49 1l1oA1 ARG 30 HD2 0.01 -0.01 -0.01 -0.04 3.22 3.17 1l1oA1 ARG 30 HD3 0.01 0.06 -0.00 -0.04 3.22 3.24 1l1oA1 LEU 31 H -0.02 0.55 0.19 -0.55 8.37 8.55 1l1oA1 LEU 31 HA 0.07 0.14 0.54 -0.75 4.35 4.34 1l1oA1 LEU 31 HB2 -0.13 0.02 0.00 -0.04 1.64 1.49 1l1oA1 LEU 31 HB3 -0.06 -0.13 0.11 -0.04 1.64 1.53 1l1oA1 LEU 31 HG -0.03 0.05 -0.43 -0.04 1.64 1.19 1l1oA1 LEU 31 HD13 0.00 -0.03 -0.07 -0.04 0.93 0.79 1l1oA1 LEU 31 HD23 -0.19 -0.01 -0.37 -0.04 0.89 0.29 1l1oA1 GLU 32 H 0.08 0.34 0.32 -0.55 8.60 8.79 1l1oA1 GLU 32 HA 0.03 0.14 0.79 -0.75 4.29 4.50 1l1oA1 GLU 32 HB2 0.06 0.01 0.02 -0.04 2.09 2.14 1l1oA1 GLU 32 HB3 0.05 -0.02 0.03 -0.04 1.99 2.01 1l1oA1 GLU 32 HG2 0.03 -0.01 -0.04 -0.04 2.34 2.28 1l1oA1 GLU 32 HG3 0.02 0.01 0.02 -0.04 2.34 2.35 1l1oA1 LYS 33 H 0.08 0.17 0.25 -0.55 8.42 8.36 1l1oA1 LYS 33 HA 0.03 0.22 0.90 -0.75 4.32 4.73 1l1oA1 LYS 33 HB2 0.05 -0.05 0.01 -0.04 1.87 1.83 1l1oA1 LYS 33 HB3 0.03 0.06 -0.05 -0.04 1.79 1.79 1l1oA1 LYS 33 HG2 0.02 0.14 -0.11 -0.04 1.46 1.47 1l1oA1 LYS 33 HG3 0.03 -0.13 -0.48 -0.04 1.46 0.84 1l1oA1 LYS 33 HD2 0.02 -0.03 -0.08 -0.04 1.69 1.55 1l1oA1 LYS 33 HD3 0.01 0.02 -0.06 -0.04 1.68 1.61 1l1oA1 LYS 33 HE2 0.02 -0.02 -0.07 -0.04 2.99 2.87 1l1oA1 LYS 33 HE3 0.01 -0.01 -0.05 -0.04 2.99 2.91 1l1oA1 ILE 34 H 0.04 0.26 0.13 -0.55 8.25 8.13 1l1oA1 ILE 34 HA 0.17 0.13 1.21 -0.75 4.18 4.94 1l1oA1 ILE 34 HB 0.09 -0.06 0.00 -0.04 1.89 1.88 1l1oA1 ILE 34 HG12 0.07 0.25 -0.26 -0.04 1.49 1.51 1l1oA1 ILE 34 HG13 0.12 -0.15 -0.12 -0.04 1.21 1.02 1l1oA1 ILE 34 HG23 -0.00 -0.00 -0.00 -0.04 0.93 0.88 1l1oA1 ILE 34 HD13 0.01 -0.00 0.01 -0.04 0.88 0.85 1l1oA1 HIS 35 H 0.20 0.58 0.19 -0.55 8.41 8.83 1l1oA1 HIS 35 HA 0.02 0.07 0.38 -0.75 4.63 4.35 1l1oA1 HIS 35 HB2 0.01 0.39 0.26 -0.04 3.26 3.88 1l1oA1 HIS 35 HB3 0.03 -0.36 -0.06 -0.04 3.20 2.76 1l1oA1 HIS 35 HD2 -0.00 0.04 0.03 -0.04 6.97 6.99 1l1oA1 HIS 35 HE1 0.00 0.03 0.02 -0.04 7.75 7.76 1l1oA1 PRO 36 HA -0.01 0.17 0.54 -0.51 4.44 4.62 1l1oA1 PRO 36 HB2 -0.09 -0.04 0.14 -0.04 2.28 2.25 1l1oA1 PRO 36 HB3 -0.06 0.07 0.11 -0.04 2.02 2.10 1l1oA1 PRO 36 HG2 -0.22 0.05 0.10 -0.04 2.03 1.92 1l1oA1 PRO 36 HG3 -0.13 0.09 0.10 -0.04 2.03 2.05 1l1oA1 PRO 36 HD2 -1.26 0.06 0.22 -0.04 3.68 2.65 1l1oA1 PRO 36 HD3 -0.43 0.13 0.21 -0.04 3.65 3.52 1l1oA1 THR 37 H 0.27 0.12 -0.05 -0.55 8.28 8.07 1l1oA1 THR 37 HA 0.09 0.16 0.37 -0.75 4.39 4.25 1l1oA1 THR 37 HB 0.09 0.07 0.14 -0.04 4.32 4.57 1l1oA1 THR 37 HG23 0.11 0.01 0.03 -0.04 1.22 1.33 1l1oA1 GLY 38 H 0.11 0.49 -1.37 -0.55 8.43 7.12 1l1oA1 GLY 38 HA2 0.11 0.03 0.14 -0.51 4.01 3.78 1l1oA1 GLY 38 HA3 0.07 0.07 0.29 -0.51 4.01 3.94 1l1oA1 LYS 39 H 0.05 -0.08 -0.41 -0.55 8.42 7.42 1l1oA1 LYS 39 HA 0.03 0.23 0.82 -0.75 4.32 4.64 1l1oA1 LYS 39 HB2 -0.04 0.12 0.08 -0.04 1.87 1.98 1l1oA1 LYS 39 HB3 -0.00 0.16 -0.07 -0.04 1.79 1.83 1l1oA1 LYS 39 HG2 -0.11 0.01 -0.06 -0.04 1.46 1.26 1l1oA1 LYS 39 HG3 -0.20 -0.15 -0.16 -0.04 1.46 0.91 1l1oA1 LYS 39 HD2 -0.22 0.00 -0.74 -0.04 1.69 0.69 1l1oA1 LYS 39 HD3 -0.15 0.04 -0.10 -0.04 1.68 1.44 1l1oA1 LYS 39 HE2 -0.28 0.02 -0.06 -0.04 2.99 2.62 1l1oA1 LYS 39 HE3 -1.04 -0.06 -0.09 -0.04 2.99 1.76 1l1oA1 MET 40 H 0.05 -0.04 -0.10 -0.55 8.47 7.84 1l1oA1 MET 40 HA -0.16 0.35 0.92 -0.75 4.52 4.88 1l1oA1 MET 40 HB2 -0.20 0.09 -0.19 -0.04 2.15 1.80 1l1oA1 MET 40 HB3 -0.22 -0.14 0.08 -0.04 2.03 1.72 1l1oA1 MET 40 HG2 -0.15 0.17 -0.10 -0.04 2.63 2.50 1l1oA1 MET 40 HG3 -0.12 -0.04 -0.07 -0.04 2.56 2.29 1l1oA1 MET 40 HE3 0.08 -0.01 -0.05 -0.04 2.10 2.08 1l1oA1 PHE 41 H -0.43 0.27 0.16 -0.55 8.34 7.78 1l1oA1 PHE 41 HA 0.01 0.22 1.28 -0.75 4.62 5.37 1l1oA1 PHE 41 HB2 -0.03 0.02 0.09 -0.04 3.15 3.19 1l1oA1 PHE 41 HB3 -0.04 -0.06 0.01 -0.04 3.06 2.94 1l1oA1 PHE 41 HD2 -0.07 0.03 -0.26 -0.04 7.28 6.94 1l1oA1 PHE 41 HE2 -0.15 0.02 -0.22 -0.04 7.38 6.99 1l1oA1 PHE 41 HZ -0.17 0.01 -0.18 -0.04 7.32 6.94 1l1oA1 ILE 42 H 0.21 0.41 0.39 -0.55 8.25 8.72 1l1oA1 ILE 42 HA -0.06 0.22 1.31 -0.75 4.18 4.90 1l1oA1 ILE 42 HB 0.02 0.08 0.06 -0.04 1.89 2.01 1l1oA1 ILE 42 HG12 0.07 0.06 0.22 -0.04 1.49 1.80 1l1oA1 ILE 42 HG13 0.08 -0.13 -0.19 -0.04 1.21 0.93 1l1oA1 ILE 42 HG23 -0.00 0.01 -0.14 -0.04 0.93 0.75 1l1oA1 ILE 42 HD13 0.04 0.02 -0.09 -0.04 0.88 0.81 1l1oA1 LEU 43 H 0.07 0.71 0.37 -0.55 8.37 8.97 1l1oA1 LEU 43 HA 0.15 0.33 0.92 -0.75 4.35 5.00 1l1oA1 LEU 43 HB2 0.39 -0.05 -0.10 -0.04 1.64 1.83 1l1oA1 LEU 43 HB3 0.25 -0.05 -0.31 -0.04 1.64 1.50 1l1oA1 LEU 43 HG 0.45 -0.07 -0.57 -0.04 1.64 1.41 1l1oA1 LEU 43 HD13 0.38 0.01 -0.24 -0.04 0.93 1.03 1l1oA1 LEU 43 HD23 0.14 0.04 -0.39 -0.04 0.89 0.64 1l1oA1 SER 44 H 0.10 0.72 0.28 -0.55 8.46 9.02 1l1oA1 SER 44 HA 0.12 0.22 0.94 -0.75 4.49 5.02 1l1oA1 SER 44 HB2 0.05 0.08 0.06 -0.04 3.95 4.10 1l1oA1 SER 44 HB3 0.06 -0.02 0.05 -0.04 3.93 3.97 1l1oA1 ASP 45 H 0.16 0.57 0.23 -0.55 8.40 8.82 1l1oA1 ASP 45 HA -0.09 0.25 0.55 -0.75 4.63 4.58 1l1oA1 ASP 45 HB2 -0.10 0.09 0.31 -0.04 2.71 2.96 1l1oA1 ASP 45 HB3 0.27 0.03 0.16 -0.04 2.70 3.11 1l1oA1 GLY 46 H -0.02 0.17 0.23 -0.55 8.43 8.26 1l1oA1 GLY 46 HA2 -0.02 0.12 0.41 -0.51 4.01 4.01 1l1oA1 GLY 46 HA3 -0.01 0.17 0.36 -0.51 4.01 4.02 1l1oA1 GLU 47 H 0.01 -0.05 -0.20 -0.55 8.60 7.81 1l1oA1 GLU 47 HA -0.00 0.29 0.88 -0.75 4.29 4.70 1l1oA1 GLU 47 HB2 0.00 0.08 0.16 -0.04 2.09 2.30 1l1oA1 GLU 47 HB3 -0.00 0.07 0.02 -0.04 1.99 2.03 1l1oA1 GLU 47 HG2 0.02 -0.15 0.04 -0.04 2.34 2.21 1l1oA1 GLU 47 HG3 0.02 -0.08 -0.06 -0.04 2.34 2.18 1l1oA1 GLY 48 H 0.02 0.21 -0.33 -0.55 8.43 7.78 1l1oA1 GLY 48 HA2 0.02 0.08 0.28 -0.51 4.01 3.88 1l1oA1 GLY 48 HA3 0.02 0.23 0.71 -0.51 4.01 4.45 1l1oA1 LYS 49 H 0.04 -0.02 -0.35 -0.55 8.42 7.53 1l1oA1 LYS 49 HA 0.04 0.15 0.42 -0.75 4.32 4.18 1l1oA1 LYS 49 HB2 0.08 -0.25 0.05 -0.04 1.87 1.71 1l1oA1 LYS 49 HB3 0.05 0.11 0.04 -0.04 1.79 1.95 1l1oA1 LYS 49 HG2 0.03 0.13 -0.00 -0.04 1.46 1.57 1l1oA1 LYS 49 HG3 0.03 -0.03 -0.02 -0.04 1.46 1.40 1l1oA1 LYS 49 HD2 0.04 -0.31 -0.00 -0.04 1.69 1.38 1l1oA1 LYS 49 HD3 0.03 0.11 -0.08 -0.04 1.68 1.70 1l1oA1 LYS 49 HE2 0.02 0.07 -0.01 -0.04 2.99 3.03 1l1oA1 LYS 49 HE3 0.02 -0.01 -0.00 -0.04 2.99 2.96 1l1oA1 ASN 50 H 0.04 0.18 0.20 -0.55 8.53 8.40 1l1oA1 ASN 50 HA 0.10 0.25 1.30 -0.75 4.76 5.65 1l1oA1 ASN 50 HB2 0.02 -0.03 0.12 -0.04 2.88 2.95 1l1oA1 ASN 50 HB3 0.01 0.03 -0.12 -0.04 2.79 2.66 1l1oA1 ASN 50 HD21 0.04 -0.01 -0.07 -0.04 7.03 6.95 1l1oA1 ASN 50 HD22 0.04 0.03 -0.19 -0.04 7.74 7.58 1l1oA1 GLY 51 H 0.07 1.10 0.47 -0.55 8.43 9.52 1l1oA1 GLY 51 HA2 -0.24 0.20 0.92 -0.51 4.01 4.38 1l1oA1 GLY 51 HA3 -0.55 -0.03 0.26 -0.51 4.01 3.18 1l1oA1 THR 52 H -0.21 0.26 0.18 -0.55 8.28 7.96 1l1oA1 THR 52 HA -0.15 0.20 1.06 -0.75 4.39 4.73 1l1oA1 THR 52 HB -0.12 0.01 0.17 -0.04 4.32 4.34 1l1oA1 THR 52 HG23 -0.11 0.01 -0.18 -0.04 1.22 0.90 1l1oA1 ILE 53 H -0.37 0.52 0.30 -0.55 8.25 8.15 1l1oA1 ILE 53 HA -0.28 0.11 0.84 -0.75 4.18 4.09 1l1oA1 ILE 53 HB -1.31 0.04 0.04 -0.04 1.89 0.62 1l1oA1 ILE 53 HG12 -0.12 -0.00 -0.16 -0.04 1.49 1.16 1l1oA1 ILE 53 HG13 -0.20 0.02 -0.14 -0.04 1.21 0.85 1l1oA1 ILE 53 HG23 -0.62 -0.01 -0.28 -0.04 0.93 -0.02 1l1oA1 ILE 53 HD13 -0.17 -0.07 -0.35 -0.04 0.88 0.26 1l1oA1 GLU 54 H -0.18 0.71 0.38 -0.55 8.60 8.96 1l1oA1 GLU 54 HA -0.17 0.21 1.07 -0.75 4.29 4.65 1l1oA1 GLU 54 HB2 -0.10 -0.05 0.04 -0.04 2.09 1.94 1l1oA1 GLU 54 HB3 -0.08 0.06 -0.09 -0.04 1.99 1.84 1l1oA1 GLU 54 HG2 -0.11 0.05 -0.02 -0.04 2.34 2.21 1l1oA1 GLU 54 HG3 -0.13 -0.02 -0.24 -0.04 2.34 1.91 1l1oA1 LEU 55 H -0.07 0.84 0.32 -0.55 8.37 8.92 1l1oA1 LEU 55 HA 0.01 0.15 1.01 -0.75 4.35 4.76 1l1oA1 LEU 55 HB2 0.03 0.00 0.09 -0.04 1.64 1.73 1l1oA1 LEU 55 HB3 0.07 0.13 0.10 -0.04 1.64 1.89 1l1oA1 LEU 55 HG 0.12 0.03 -0.09 -0.04 1.64 1.66 1l1oA1 LEU 55 HD13 -0.01 -0.10 -0.46 -0.04 0.93 0.32 1l1oA1 LEU 55 HD23 0.19 0.01 -0.07 -0.04 0.89 0.98 1l1oA1 MET 56 H 0.02 0.24 0.19 -0.55 8.47 8.37 1l1oA1 MET 56 HA -0.00 0.04 0.45 -0.75 4.52 4.26 1l1oA1 MET 56 HB2 0.02 0.03 0.13 -0.04 2.15 2.29 1l1oA1 MET 56 HB3 0.01 0.01 0.05 -0.04 2.03 2.06 1l1oA1 MET 56 HG2 0.00 -0.03 0.01 -0.04 2.63 2.58 1l1oA1 MET 56 HG3 0.01 0.01 0.03 -0.04 2.56 2.57 1l1oA1 MET 56 HE3 -0.01 -0.01 -0.05 -0.04 2.10 1.99 1l1oA1 GLU 57 H 0.04 0.05 -0.27 -0.55 8.60 7.87 1l1oA1 GLU 57 HA 0.02 0.21 0.80 -0.75 4.29 4.57 1l1oA1 GLU 57 HB2 0.04 -0.09 -0.05 -0.04 2.09 1.95 1l1oA1 GLU 57 HB3 0.04 0.11 -0.09 -0.04 1.99 2.01 1l1oA1 GLU 57 HG2 0.02 0.05 -0.28 -0.04 2.34 2.09 1l1oA1 GLU 57 HG3 0.02 -0.05 -0.06 -0.04 2.34 2.21 1l1oA1 PRO 58 HA 0.06 0.32 0.48 -0.51 4.44 4.78 1l1oA1 PRO 58 HB2 0.04 0.07 -0.10 -0.04 2.28 2.24 1l1oA1 PRO 58 HB3 0.04 0.05 0.03 -0.04 2.02 2.09 1l1oA1 PRO 58 HG2 0.03 0.00 0.04 -0.04 2.03 2.07 1l1oA1 PRO 58 HG3 0.03 0.00 0.04 -0.04 2.03 2.06 1l1oA1 PRO 58 HD2 0.03 0.06 0.22 -0.04 3.68 3.94 1l1oA1 PRO 58 HD3 0.02 0.14 0.17 -0.04 3.65 3.95 1l1oA1 LEU 59 H 0.07 0.42 0.27 -0.55 8.37 8.58 1l1oA1 LEU 59 HA 0.11 -0.03 0.38 -0.75 4.35 4.05 1l1oA1 LEU 59 HB2 0.05 -0.02 0.17 -0.04 1.64 1.79 1l1oA1 LEU 59 HB3 0.04 0.19 -0.13 -0.04 1.64 1.70 1l1oA1 LEU 59 HG 0.09 0.10 0.03 -0.04 1.64 1.82 1l1oA1 LEU 59 HD13 -0.02 -0.05 -0.03 -0.04 0.93 0.79 1l1oA1 LEU 59 HD23 -0.01 -0.01 -0.06 -0.04 0.89 0.77 1l1oA1 ASP 60 H 0.10 0.03 0.13 -0.55 8.40 8.11 1l1oA1 ASP 60 HA 0.04 0.12 0.56 -0.75 4.63 4.59 1l1oA1 ASP 60 HB2 0.05 -0.19 0.24 -0.04 2.71 2.76 1l1oA1 ASP 60 HB3 0.03 -0.00 0.09 -0.04 2.70 2.78 1l1oA1 GLU 61 H 0.06 -0.00 0.06 -0.55 8.60 8.18 1l1oA1 GLU 61 HA 0.02 0.17 0.49 -0.75 4.29 4.23 1l1oA1 GLU 61 HB2 0.03 -0.01 0.09 -0.04 2.09 2.16 1l1oA1 GLU 61 HB3 0.02 0.02 0.09 -0.04 1.99 2.08 1l1oA1 GLU 61 HG2 0.03 0.03 0.01 -0.04 2.34 2.37 1l1oA1 GLU 61 HG3 0.05 -0.07 0.08 -0.04 2.34 2.36 1l1oA1 GLU 62 H 0.01 0.12 0.10 -0.55 8.60 8.28 1l1oA1 GLU 62 HA -0.03 0.12 0.72 -0.75 4.29 4.35 1l1oA1 GLU 62 HB2 -0.01 -0.05 0.15 -0.04 2.09 2.15 1l1oA1 GLU 62 HB3 -0.02 0.10 0.05 -0.04 1.99 2.08 1l1oA1 GLU 62 HG2 -0.01 0.03 0.01 -0.04 2.34 2.33 1l1oA1 GLU 62 HG3 0.00 -0.01 -0.07 -0.04 2.34 2.21 1l1oA1 ILE 63 H -0.13 0.11 0.10 -0.55 8.25 7.79 1l1oA1 ILE 63 HA -0.10 0.09 0.45 -0.75 4.18 3.86 1l1oA1 ILE 63 HB -0.44 -0.03 -0.05 -0.04 1.89 1.34 1l1oA1 ILE 63 HG12 -0.33 0.01 -0.13 -0.04 1.49 1.00 1l1oA1 ILE 63 HG13 -0.35 0.05 -0.04 -0.04 1.21 0.83 1l1oA1 ILE 63 HG23 -0.46 -0.02 -0.04 -0.04 0.93 0.37 1l1oA1 ILE 63 HD13 -1.34 -0.01 -0.12 -0.04 0.88 -0.63 1l1oA1 SER 64 H -0.12 0.24 0.08 -0.55 8.46 8.11 1l1oA1 SER 64 HA -0.07 -0.01 0.30 -0.75 4.49 3.95 1l1oA1 SER 64 HB2 -0.03 -0.07 0.09 -0.04 3.95 3.91 1l1oA1 SER 64 HB3 -0.04 0.39 0.21 -0.04 3.93 4.44 1l1oA1 GLY 65 H -0.02 0.15 0.17 -0.55 8.43 8.19 1l1oA1 GLY 65 HA2 0.00 0.03 0.39 -0.51 4.01 3.92 1l1oA1 GLY 65 HA3 0.01 0.15 0.54 -0.51 4.01 4.20 1l1oA1 ILE 66 H 0.03 0.10 0.21 -0.55 8.25 8.03 1l1oA1 ILE 66 HA -0.06 0.09 0.55 -0.75 4.18 4.01 1l1oA1 ILE 66 HB 0.05 -0.00 0.16 -0.04 1.89 2.06 1l1oA1 ILE 66 HG12 0.11 -0.03 0.12 -0.04 1.49 1.65 1l1oA1 ILE 66 HG13 0.34 -0.00 0.02 -0.04 1.21 1.53 1l1oA1 ILE 66 HG23 -0.41 -0.01 -0.21 -0.04 0.93 0.26 1l1oA1 ILE 66 HD13 0.01 -0.01 -0.09 -0.04 0.88 0.76 1l1oA1 VAL 67 H -0.14 0.79 0.48 -0.55 8.24 8.81 1l1oA1 VAL 67 HA -0.10 0.14 1.06 -0.75 4.13 4.47 1l1oA1 VAL 67 HB -0.04 -0.04 0.03 -0.04 2.12 2.03 1l1oA1 VAL 67 HG13 0.02 0.02 -0.23 -0.04 0.97 0.74 1l1oA1 VAL 67 HG23 -0.11 0.01 -0.27 -0.04 0.95 0.54 1l1oA1 GLU 68 H 0.01 0.69 0.36 -0.55 8.60 9.12 1l1oA1 GLU 68 HA -0.10 0.24 1.12 -0.75 4.29 4.79 1l1oA1 GLU 68 HB2 -0.18 -0.06 -0.04 -0.04 2.09 1.78 1l1oA1 GLU 68 HB3 0.17 -0.05 0.14 -0.04 1.99 2.20 1l1oA1 GLU 68 HG2 0.11 -0.00 -0.32 -0.04 2.34 2.10 1l1oA1 GLU 68 HG3 0.05 0.06 -0.16 -0.04 2.34 2.25 1l1oA1 VAL 69 H 0.13 0.77 0.35 -0.55 8.24 8.93 1l1oA1 VAL 69 HA 0.21 0.27 1.22 -0.75 4.13 5.07 1l1oA1 VAL 69 HB 0.22 -0.06 0.05 -0.04 2.12 2.29 1l1oA1 VAL 69 HG13 0.12 0.01 -0.18 -0.04 0.97 0.88 1l1oA1 VAL 69 HG23 0.28 -0.01 -0.23 -0.04 0.95 0.94 1l1oA1 VAL 70 H 0.14 0.65 0.41 -0.55 8.24 8.88 1l1oA1 VAL 70 HA 0.10 0.38 1.13 -0.75 4.13 4.98 1l1oA1 VAL 70 HB 0.08 -0.08 0.07 -0.04 2.12 2.15 1l1oA1 VAL 70 HG13 0.06 0.02 -0.13 -0.04 0.97 0.88 1l1oA1 VAL 70 HG23 0.08 -0.00 -0.15 -0.04 0.95 0.84 1l1oA1 GLY 71 H 0.06 0.81 0.38 -0.55 8.43 9.14 1l1oA1 GLY 71 HA2 0.04 -0.00 0.49 -0.51 4.01 4.03 1l1oA1 GLY 71 HA3 0.04 0.08 0.35 -0.51 4.01 3.97 1l1oA1 ARG 72 H 0.02 0.38 0.24 -0.55 8.46 8.55 1l1oA1 ARG 72 HA 0.04 0.33 1.00 -0.75 4.34 4.96 1l1oA1 ARG 72 HB2 0.03 -0.01 -0.10 -0.04 1.90 1.78 1l1oA1 ARG 72 HB3 0.02 -0.06 0.09 -0.04 1.80 1.81 1l1oA1 ARG 72 HG2 0.02 0.03 -0.33 -0.04 1.67 1.35 1l1oA1 ARG 72 HG3 0.04 0.07 -0.52 -0.04 1.67 1.21 1l1oA1 ARG 72 HD2 0.02 -0.08 -0.06 -0.04 3.22 3.06 1l1oA1 ARG 72 HD3 0.02 -0.04 -0.07 -0.04 3.22 3.09 1l1oA1 VAL 73 H 0.06 0.70 0.22 -0.55 8.24 8.67 1l1oA1 VAL 73 HA -0.01 0.15 0.53 -0.75 4.13 4.04 1l1oA1 VAL 73 HB 0.08 0.09 0.34 -0.04 2.12 2.59 1l1oA1 VAL 73 HG13 0.03 0.03 -0.25 -0.04 0.97 0.73 1l1oA1 VAL 73 HG23 0.10 -0.02 -0.05 -0.04 0.95 0.93 1l1oA1 THR 74 H -0.03 0.89 0.41 -0.55 8.28 9.00 1l1oA1 THR 74 HA -0.01 0.18 0.51 -0.75 4.39 4.31 1l1oA1 THR 74 HB -0.02 -0.09 0.14 -0.04 4.32 4.30 1l1oA1 THR 74 HG23 -0.04 0.10 -0.12 -0.04 1.22 1.12 1l1oA1 ALA 75 H -0.01 0.17 0.17 -0.55 8.40 8.18 1l1oA1 ALA 75 HA -0.01 0.16 0.47 -0.75 4.34 4.21 1l1oA1 ALA 75 HB3 -0.01 0.02 0.11 -0.04 1.41 1.49 1l1oA1 LYS 76 H -0.02 0.00 -0.21 -0.55 8.42 7.63 1l1oA1 LYS 76 HA -0.02 0.21 0.55 -0.75 4.32 4.30 1l1oA1 LYS 76 HB2 -0.03 -0.07 0.03 -0.04 1.87 1.77 1l1oA1 LYS 76 HB3 -0.03 0.04 0.15 -0.04 1.79 1.91 1l1oA1 LYS 76 HG2 -0.02 0.06 -0.03 -0.04 1.46 1.43 1l1oA1 LYS 76 HG3 -0.02 -0.03 -0.02 -0.04 1.46 1.34 1l1oA1 LYS 76 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 1l1oA1 LYS 76 HD3 -0.03 -0.01 -0.01 -0.04 1.68 1.59 1l1oA1 LYS 76 HE2 -0.03 0.00 0.02 -0.04 2.99 2.94 1l1oA1 LYS 76 HE3 -0.02 0.02 -0.00 -0.04 2.99 2.95 1l1oA1 ALA 77 H -0.02 0.39 -0.75 -0.55 8.40 7.47 1l1oA1 ALA 77 HA -0.02 0.16 0.20 -0.75 4.34 3.92 1l1oA1 ALA 77 HB3 -0.03 0.02 -0.09 -0.04 1.41 1.27 1l1oA1 THR 78 H -0.05 -0.05 -0.23 -0.55 8.28 7.40 1l1oA1 THR 78 HA -0.13 0.22 0.99 -0.75 4.39 4.72 1l1oA1 THR 78 HB -0.12 0.17 0.15 -0.04 4.32 4.48 1l1oA1 THR 78 HG23 -0.08 0.04 -0.09 -0.04 1.22 1.04 1l1oA1 ILE 79 H -0.16 0.52 0.22 -0.55 8.25 8.29 1l1oA1 ILE 79 HA -0.05 0.34 0.91 -0.75 4.18 4.63 1l1oA1 ILE 79 HB -0.16 -0.04 -0.03 -0.04 1.89 1.62 1l1oA1 ILE 79 HG12 -0.04 0.09 -0.41 -0.04 1.49 1.09 1l1oA1 ILE 79 HG13 -0.15 -0.07 -0.53 -0.04 1.21 0.42 1l1oA1 ILE 79 HG23 -0.01 -0.02 -0.56 -0.04 0.93 0.30 1l1oA1 ILE 79 HD13 -0.20 -0.01 -0.28 -0.04 0.88 0.35 1l1oA1 LEU 80 H -0.03 0.61 0.19 -0.55 8.37 8.59 1l1oA1 LEU 80 HA -0.04 0.17 0.69 -0.75 4.35 4.42 1l1oA1 LEU 80 HB2 -0.02 -0.02 0.11 -0.04 1.64 1.67 1l1oA1 LEU 80 HB3 -0.00 -0.06 0.26 -0.04 1.64 1.80 1l1oA1 LEU 80 HG -0.01 0.09 -0.08 -0.04 1.64 1.60 1l1oA1 LEU 80 HD13 -0.02 -0.01 -0.06 -0.04 0.93 0.81 1l1oA1 LEU 80 HD23 0.00 -0.01 -0.02 -0.04 0.89 0.82 1l1oA1 CYS 81 H -0.03 0.73 0.30 -0.55 8.50 8.95 1l1oA1 CYS 81 HA 0.04 0.07 0.62 -0.75 4.58 4.57 1l1oA1 CYS 81 HB2 -0.00 -0.07 -0.03 -0.04 2.97 2.83 1l1oA1 CYS 81 HB3 0.04 0.03 0.05 -0.04 2.97 3.05 1l1oA1 THR 82 H 0.06 0.45 0.50 -0.55 8.28 8.74 1l1oA1 THR 82 HA 0.05 0.13 0.77 -0.75 4.39 4.59 1l1oA1 THR 82 HB 0.04 -0.03 0.06 -0.04 4.32 4.34 1l1oA1 THR 82 HG23 0.03 -0.00 0.03 -0.04 1.22 1.23 1l1oA1 SER 83 H 0.11 0.40 0.23 -0.55 8.46 8.66 1l1oA1 SER 83 HA 0.02 0.11 0.56 -0.75 4.49 4.42 1l1oA1 SER 83 HB2 -0.01 0.04 0.12 -0.04 3.95 4.05 1l1oA1 SER 83 HB3 0.03 -0.05 -0.42 -0.04 3.93 3.46 1l1oA1 TYR 84 H -0.22 0.32 0.22 -0.55 8.29 8.06 1l1oA1 TYR 84 HA 0.08 0.32 0.87 -0.75 4.56 5.07 1l1oA1 TYR 84 HB2 0.10 0.03 0.01 -0.04 3.06 3.17 1l1oA1 TYR 84 HB3 0.14 -0.01 -0.21 -0.04 2.98 2.87 1l1oA1 TYR 84 HD2 0.06 0.01 -0.37 -0.04 7.15 6.81 1l1oA1 TYR 84 HE2 0.02 0.02 -0.13 -0.04 6.85 6.72 1l1oA1 VAL 85 H 0.21 0.57 0.39 -0.55 8.24 8.86 1l1oA1 VAL 85 HA 0.05 0.15 0.88 -0.75 4.13 4.45 1l1oA1 VAL 85 HB 0.10 0.00 -0.07 -0.04 2.12 2.11 1l1oA1 VAL 85 HG13 0.18 -0.01 -0.24 -0.04 0.97 0.85 1l1oA1 VAL 85 HG23 -0.00 0.02 0.00 -0.04 0.95 0.93 1l1oA1 GLN 86 H 0.10 0.19 0.14 -0.55 8.47 8.36 1l1oA1 GLN 86 HA 0.11 0.17 1.11 -0.75 4.36 5.00 1l1oA1 GLN 86 HB2 0.08 -0.06 0.16 -0.04 2.15 2.29 1l1oA1 GLN 86 HB3 0.06 0.13 0.02 -0.04 2.02 2.19 1l1oA1 GLN 86 HG2 0.01 0.16 0.05 -0.04 2.40 2.59 1l1oA1 GLN 86 HG3 0.11 -0.10 -0.13 -0.04 2.39 2.23 1l1oA1 GLN 86 HE21 0.06 0.05 -0.06 -0.04 6.97 6.99 1l1oA1 GLN 86 HE22 0.11 -0.06 -0.03 -0.04 7.69 7.67 1l1oA1 PHE 87 H 0.25 0.32 0.15 -0.55 8.34 8.50 1l1oA1 PHE 87 HA -0.11 0.01 0.44 -0.75 4.62 4.21 1l1oA1 PHE 87 HB2 -0.12 0.01 0.07 -0.04 3.15 3.07 1l1oA1 PHE 87 HB3 -0.22 0.05 -0.05 -0.04 3.06 2.79 1l1oA1 PHE 87 HD2 -0.69 -0.06 -0.15 -0.04 7.28 6.33 1l1oA1 PHE 87 HE2 -0.58 0.00 -0.09 -0.04 7.38 6.67 1l1oA1 PHE 87 HZ -0.26 0.04 -0.08 -0.04 7.32 6.97 1l1oA1 LYS 88 H -0.12 0.12 0.20 -0.55 8.42 8.07 1l1oA1 LYS 88 HA 0.00 0.08 0.56 -0.75 4.32 4.21 1l1oA1 LYS 88 HB2 -0.07 -0.01 0.17 -0.04 1.87 1.92 1l1oA1 LYS 88 HB3 -0.03 -0.02 0.09 -0.04 1.79 1.79 1l1oA1 LYS 88 HG2 -0.09 0.02 0.07 -0.04 1.46 1.42 1l1oA1 LYS 88 HG3 -0.05 0.06 0.07 -0.04 1.46 1.49 1l1oA1 LYS 88 HD2 -0.09 0.15 0.18 -0.04 1.69 1.89 1l1oA1 LYS 88 HD3 -0.29 -0.07 0.18 -0.04 1.68 1.46 1l1oA1 LYS 88 HE2 -0.17 0.01 -0.02 -0.04 2.99 2.77 1l1oA1 LYS 88 HE3 -0.22 -0.00 0.02 -0.04 2.99 2.75 1l1oA1 GLU 89 H 0.02 0.15 0.23 -0.55 8.60 8.45 1l1oA1 GLU 89 HA 0.06 0.38 1.17 -0.75 4.29 5.15 1l1oA1 GLU 89 HB2 0.05 0.03 0.05 -0.04 2.09 2.19 1l1oA1 GLU 89 HB3 0.07 -0.01 0.08 -0.04 1.99 2.09 1l1oA1 GLU 89 HG2 0.17 -0.02 0.14 -0.04 2.34 2.58 1l1oA1 GLU 89 HG3 0.12 0.05 -0.45 -0.04 2.34 2.02 1l1oA1 ASP 90 H -0.00 0.04 0.08 -0.55 8.40 7.97 1l1oA1 ASP 90 HA -0.02 0.09 0.26 -0.75 4.63 4.20 1l1oA1 ASP 90 HB2 -0.03 0.06 0.08 -0.04 2.71 2.78 1l1oA1 ASP 90 HB3 -0.01 0.01 0.13 -0.04 2.70 2.78 1l1oA1 SER 91 H -0.05 -0.07 -0.78 -0.55 8.46 7.02 1l1oA1 SER 91 HA -0.23 0.28 1.18 -0.75 4.49 4.96 1l1oA1 SER 91 HB2 -0.12 -0.04 -0.09 -0.04 3.95 3.66 1l1oA1 SER 91 HB3 -0.10 -0.04 0.01 -0.04 3.93 3.75 1l1oA1 HIS 92 H 0.01 0.06 0.08 -0.55 8.41 8.02 1l1oA1 HIS 92 HA 0.03 0.21 0.74 -0.75 4.63 4.86 1l1oA1 HIS 92 HB2 0.06 -0.05 -0.06 -0.04 3.26 3.16 1l1oA1 HIS 92 HB3 0.04 0.04 0.08 -0.04 3.20 3.32 1l1oA1 HIS 92 HD2 0.01 -0.04 -0.08 -0.04 6.97 6.82 1l1oA1 HIS 92 HE1 0.01 -0.00 -0.04 -0.04 7.75 7.67 1l1oA1 PRO 93 HA 0.12 0.02 0.65 -0.51 4.44 4.72 1l1oA1 PRO 93 HB2 0.07 0.01 0.00 -0.04 2.28 2.32 1l1oA1 PRO 93 HB3 0.06 0.05 0.08 -0.04 2.02 2.17 1l1oA1 PRO 93 HG2 0.08 -0.02 0.13 -0.04 2.03 2.18 1l1oA1 PRO 93 HG3 0.06 0.06 0.08 -0.04 2.03 2.18 1l1oA1 PRO 93 HD2 0.14 0.09 0.24 -0.04 3.68 4.11 1l1oA1 PRO 93 HD3 0.07 0.20 0.12 -0.04 3.65 4.00 1l1oA1 PHE 94 H 0.27 0.12 0.19 -0.55 8.34 8.36 1l1oA1 PHE 94 HA 0.08 0.08 0.42 -0.75 4.62 4.45 1l1oA1 PHE 94 HB2 0.15 0.10 0.10 -0.04 3.15 3.46 1l1oA1 PHE 94 HB3 0.07 -0.07 0.14 -0.04 3.06 3.16 1l1oA1 PHE 94 HD2 0.01 -0.01 -0.04 -0.04 7.28 7.20 1l1oA1 PHE 94 HE2 -0.17 0.02 -0.08 -0.04 7.38 7.10 1l1oA1 PHE 94 HZ 0.00 0.03 -0.06 -0.04 7.32 7.25 1l1oA1 ASP 95 H -0.07 0.21 0.19 -0.55 8.40 8.18 1l1oA1 ASP 95 HA -0.13 0.12 0.61 -0.75 4.63 4.47 1l1oA1 ASP 95 HB2 -0.05 0.16 0.15 -0.04 2.71 2.94 1l1oA1 ASP 95 HB3 -0.11 0.02 0.26 -0.04 2.70 2.83 1l1oA1 LEU 96 H -0.23 0.40 0.24 -0.55 8.37 8.23 1l1oA1 LEU 96 HA -0.41 0.05 0.36 -0.75 4.35 3.59 1l1oA1 LEU 96 HB2 -0.12 0.09 0.09 -0.04 1.64 1.66 1l1oA1 LEU 96 HB3 -0.08 0.06 0.09 -0.04 1.64 1.66 1l1oA1 LEU 96 HG -0.03 -0.10 -0.09 -0.04 1.64 1.38 1l1oA1 LEU 96 HD13 -0.00 0.01 -0.01 -0.04 0.93 0.88 1l1oA1 LEU 96 HD23 -0.03 0.03 -0.05 -0.04 0.89 0.80 1l1oA1 GLY 97 H -0.10 0.12 -0.11 -0.55 8.43 7.79 1l1oA1 GLY 97 HA2 -0.04 0.22 0.64 -0.51 4.01 4.32 1l1oA1 GLY 97 HA3 -0.05 0.10 0.34 -0.51 4.01 3.89 1l1oA1 LEU 98 H -0.10 0.13 -0.20 -0.55 8.37 7.65 1l1oA1 LEU 98 HA -0.04 0.09 0.53 -0.75 4.35 4.18 1l1oA1 LEU 98 HB2 -0.05 -0.02 0.12 -0.04 1.64 1.65 1l1oA1 LEU 98 HB3 -0.09 0.18 0.20 -0.04 1.64 1.89 1l1oA1 LEU 98 HG 0.00 0.01 -0.15 -0.04 1.64 1.46 1l1oA1 LEU 98 HD13 -0.02 -0.01 0.04 -0.04 0.93 0.91 1l1oA1 LEU 98 HD23 -0.01 0.01 0.03 -0.04 0.89 0.88 1l1oA1 TYR 99 H -0.12 0.49 0.00 -0.55 8.29 8.11 1l1oA1 TYR 99 HA -0.00 0.06 0.33 -0.75 4.56 4.18 1l1oA1 TYR 99 HB2 -0.24 0.02 0.05 -0.04 3.06 2.84 1l1oA1 TYR 99 HB3 -0.21 0.07 0.13 -0.04 2.98 2.92 1l1oA1 TYR 99 HD2 0.10 0.01 -0.02 -0.04 7.15 7.20 1l1oA1 TYR 99 HE2 -0.01 0.04 0.02 -0.04 6.85 6.86 1l1oA1 ASN 100 H -0.05 0.34 -0.52 -0.55 8.53 7.74 1l1oA1 ASN 100 HA -0.24 -0.03 0.31 -0.75 4.76 4.04 1l1oA1 ASN 100 HB2 -0.04 0.05 0.18 -0.04 2.88 3.03 1l1oA1 ASN 100 HB3 -0.05 0.22 0.03 -0.04 2.79 2.95 1l1oA1 ASN 100 HD21 -0.02 -0.06 -0.06 -0.04 7.03 6.85 1l1oA1 ASN 100 HD22 -0.03 0.13 -0.20 -0.04 7.74 7.60 1l1oA1 GLU 101 H -0.08 0.43 -0.09 -0.55 8.60 8.32 1l1oA1 GLU 101 HA -0.04 0.02 0.47 -0.75 4.29 3.99 1l1oA1 GLU 101 HB2 -0.04 0.06 0.20 -0.04 2.09 2.28 1l1oA1 GLU 101 HB3 -0.02 -0.01 -0.00 -0.04 1.99 1.92 1l1oA1 GLU 101 HG2 -0.03 0.07 0.07 -0.04 2.34 2.41 1l1oA1 GLU 101 HG3 -0.01 -0.02 0.04 -0.04 2.34 2.30 1l1oA1 ALA 102 H -0.13 0.55 -0.26 -0.55 8.40 8.02 1l1oA1 ALA 102 HA -0.07 0.03 0.45 -0.75 4.34 3.99 1l1oA1 ALA 102 HB3 -0.13 0.05 0.11 -0.04 1.41 1.40 1l1oA1 VAL 103 H -0.35 0.58 0.02 -0.55 8.24 7.93 1l1oA1 VAL 103 HA -0.23 0.05 0.34 -0.75 4.13 3.53 1l1oA1 VAL 103 HB -0.22 0.08 0.07 -0.04 2.12 2.01 1l1oA1 VAL 103 HG13 0.01 -0.00 -0.28 -0.04 0.97 0.65 1l1oA1 VAL 103 HG23 -0.75 0.08 -0.06 -0.04 0.95 0.18 1l1oA1 LYS 104 H -0.06 0.40 -0.35 -0.55 8.42 7.85 1l1oA1 LYS 104 HA 0.09 0.05 0.57 -0.75 4.32 4.28 1l1oA1 LYS 104 HB2 0.00 0.12 0.10 -0.04 1.87 2.05 1l1oA1 LYS 104 HB3 0.02 -0.03 0.03 -0.04 1.79 1.77 1l1oA1 LYS 104 HG2 0.00 -0.05 -0.00 -0.04 1.46 1.37 1l1oA1 LYS 104 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1l1oA1 LYS 104 HD2 -0.02 -0.12 -0.07 -0.04 1.69 1.44 1l1oA1 LYS 104 HD3 -0.03 0.09 -0.04 -0.04 1.68 1.67 1l1oA1 LYS 104 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.89 1l1oA1 LYS 104 HE3 0.00 0.05 -0.00 -0.04 2.99 3.00 1l1oA1 ILE 105 H -0.01 0.43 -0.16 -0.55 8.25 7.96 1l1oA1 ILE 105 HA 0.23 -0.01 0.50 -0.75 4.18 4.16 1l1oA1 ILE 105 HB -0.00 0.08 0.26 -0.04 1.89 2.19 1l1oA1 ILE 105 HG12 0.17 -0.07 0.03 -0.04 1.49 1.58 1l1oA1 ILE 105 HG13 0.04 0.37 0.15 -0.04 1.21 1.74 1l1oA1 ILE 105 HG23 0.10 -0.01 -0.13 -0.04 0.93 0.84 1l1oA1 ILE 105 HD13 0.01 -0.04 -0.05 -0.04 0.88 0.76 1l1oA1 ILE 106 H -0.13 0.77 -0.03 -0.55 8.25 8.32 1l1oA1 ILE 106 HA -0.13 0.03 0.28 -0.75 4.18 3.61 1l1oA1 ILE 106 HB -0.38 0.08 0.15 -0.04 1.89 1.70 1l1oA1 ILE 106 HG12 -1.51 0.04 0.01 -0.04 1.49 -0.00 1l1oA1 ILE 106 HG13 -0.59 -0.02 -0.00 -0.04 1.21 0.56 1l1oA1 ILE 106 HG23 -0.53 0.01 -0.23 -0.04 0.93 0.15 1l1oA1 ILE 106 HD13 -0.55 -0.04 -0.03 -0.04 0.88 0.22 1l1oA1 HIS 107 H -0.12 0.35 -0.29 -0.55 8.41 7.80 1l1oA1 HIS 107 HA 0.04 0.06 0.45 -0.75 4.63 4.43 1l1oA1 HIS 107 HB2 -0.00 0.04 0.13 -0.04 3.26 3.39 1l1oA1 HIS 107 HB3 0.03 -0.06 0.03 -0.04 3.20 3.16 1l1oA1 HIS 107 HD2 -0.04 0.17 0.08 -0.04 6.97 7.14 1l1oA1 HIS 107 HE1 0.09 -0.06 -0.04 -0.04 7.75 7.70 1l1oA1 ASP 108 H 0.02 0.51 -0.11 -0.55 8.40 8.27 1l1oA1 ASP 108 HA -0.19 0.02 0.62 -0.75 4.63 4.33 1l1oA1 ASP 108 HB2 -0.24 0.06 0.13 -0.04 2.71 2.62 1l1oA1 ASP 108 HB3 -0.89 -0.08 0.04 -0.04 2.70 1.73 1l1oA1 PHE 109 H 0.13 0.50 -0.43 -0.55 8.34 7.99 1l1oA1 PHE 109 HA -0.08 0.15 0.88 -0.75 4.62 4.82 1l1oA1 PHE 109 HB2 0.10 0.05 0.14 -0.04 3.15 3.40 1l1oA1 PHE 109 HB3 -0.10 -0.13 0.11 -0.04 3.06 2.90 1l1oA1 PHE 109 HD2 -0.01 0.24 0.01 -0.04 7.28 7.47 1l1oA1 PHE 109 HE2 0.03 -0.05 -0.02 -0.04 7.38 7.30 1l1oA1 PHE 109 HZ 0.03 -0.05 -0.03 -0.04 7.32 7.23 1l1oA1 PRO 110 HA 0.12 0.28 0.33 -0.51 4.44 4.66 1l1oA1 PRO 110 HB2 0.06 -0.08 -0.01 -0.04 2.28 2.20 1l1oA1 PRO 110 HB3 0.07 0.08 0.09 -0.04 2.02 2.23 1l1oA1 PRO 110 HG2 -0.01 -0.06 -0.03 -0.04 2.03 1.88 1l1oA1 PRO 110 HG3 0.01 0.04 0.03 -0.04 2.03 2.07 1l1oA1 PRO 110 HD2 -0.07 0.07 -0.05 -0.04 3.68 3.59 1l1oA1 PRO 110 HD3 -0.02 0.43 -0.17 -0.04 3.65 3.85 1l1oA1 GLN 111 H -0.09 0.12 -0.42 -0.55 8.47 7.53 1l1oA1 GLN 111 HA 0.02 0.06 0.40 -0.75 4.36 4.08 1l1oA1 GLN 111 HB2 -0.11 -0.01 0.08 -0.04 2.15 2.07 1l1oA1 GLN 111 HB3 -0.14 -0.02 0.05 -0.04 2.02 1.87 1l1oA1 GLN 111 HG2 -1.55 0.09 -0.25 -0.04 2.40 0.65 1l1oA1 GLN 111 HG3 -0.76 -0.02 -0.06 -0.04 2.39 1.51 1l1oA1 GLN 111 HE21 -0.16 0.07 0.04 -0.04 6.97 6.88 1l1oA1 GLN 111 HE22 -0.33 -0.03 -0.01 -0.04 7.69 7.28 1l1oA1 PHE 112 H 0.18 0.57 -0.40 -0.55 8.34 8.15 1l1oA1 PHE 112 HA 0.05 0.11 0.76 -0.75 4.62 4.79 1l1oA1 PHE 112 HB2 0.10 0.15 0.07 -0.04 3.15 3.43 1l1oA1 PHE 112 HB3 0.03 -0.05 0.14 -0.04 3.06 3.13 1l1oA1 PHE 112 HD2 -0.03 0.17 -0.29 -0.04 7.28 7.09 1l1oA1 PHE 112 HE2 0.02 -0.01 -0.05 -0.04 7.38 7.30 1l1oA1 PHE 112 HZ 0.03 -0.03 -0.04 -0.04 7.32 7.25 1l1oA1 TYR 113 H 0.23 0.36 -0.46 -0.55 8.29 7.87 1l1oA1 TYR 113 HA 0.07 0.05 0.54 -0.75 4.56 4.47 1l1oA1 TYR 113 HB2 0.09 0.04 -0.34 -0.04 3.06 2.81 1l1oA1 TYR 113 HB3 0.04 0.02 0.10 -0.04 2.98 3.11 1l1oA1 TYR 113 HD2 0.01 0.03 -0.03 -0.04 7.15 7.12 1l1oA1 TYR 113 HE2 0.02 -0.04 -0.01 -0.04 6.85 6.77 1l1oA1 PRO 114 HA 0.08 0.06 0.52 -0.51 4.44 4.59 1l1oA1 PRO 114 HB2 -0.00 0.01 -0.00 -0.04 2.28 2.24 1l1oA1 PRO 114 HB3 0.03 -0.04 0.09 -0.04 2.02 2.05 1l1oA1 PRO 114 HG2 0.02 0.01 0.02 -0.04 2.03 2.04 1l1oA1 PRO 114 HG3 0.07 0.13 -0.01 -0.04 2.03 2.18 1l1oA1 PRO 114 HD2 -0.10 0.08 0.09 -0.04 3.68 3.71 1l1oA1 PRO 114 HD3 0.03 0.13 -0.17 -0.04 3.65 3.61 1l1oA1 LEU 115 H 0.08 0.06 0.12 -0.55 8.37 8.08 1l1oA1 LEU 115 HA 0.06 0.18 0.64 -0.75 4.35 4.47 1l1oA1 LEU 115 HB2 0.14 -0.02 0.05 -0.04 1.64 1.77 1l1oA1 LEU 115 HB3 0.13 -0.07 0.13 -0.04 1.64 1.79 1l1oA1 LEU 115 HG 0.21 0.20 -0.90 -0.04 1.64 1.11 1l1oA1 LEU 115 HD13 0.12 -0.03 -0.06 -0.04 0.93 0.92 1l1oA1 LEU 115 HD23 0.25 -0.03 -0.02 -0.04 0.89 1.05 1l1oA1 GLY 116 H 0.05 0.06 0.03 -0.55 8.43 8.02 1l1oA1 GLY 116 HA2 0.06 0.24 0.82 -0.51 4.01 4.62 1l1oA1 GLY 116 HA3 0.05 -0.05 0.35 -0.51 4.01 3.85 1l1oA1 ILE 117 H 0.03 0.11 0.06 -0.55 8.25 7.90 1l1oA1 ILE 117 HA 0.02 0.03 0.19 -0.75 4.18 3.67 1l1oA1 ILE 117 HB 0.02 0.29 0.28 -0.04 1.89 2.43 1l1oA1 ILE 117 HG12 0.02 -0.03 -0.00 -0.04 1.49 1.44 1l1oA1 ILE 117 HG13 0.02 -0.04 -0.19 -0.04 1.21 0.96 1l1oA1 ILE 117 HG23 0.02 0.00 0.06 -0.04 0.93 0.97 1l1oA1 ILE 117 HD13 0.01 0.01 -0.01 -0.04 0.88 0.85