============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 3 0.840 60.274 9.409 -24.613 -99.200 -91.000 TRP 21 1.040 58.680 3.581 -51.406 -99.200 -91.000 TRP6 21 1.020 59.640 2.698 -49.419 -99.200 -91.000 PHE 40 1.000 51.194 5.564 -38.618 -99.200 -91.000 PHE 52 1.000 54.281 0.593 -34.999 -99.200 -91.000 PHE 53 1.000 54.934 -3.951 -34.372 -99.200 -91.000 TRP 71 1.040 72.930 22.298 -30.178 -99.200 -91.000 TRP6 71 1.020 71.152 22.267 -31.769 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2wiuB1 LYS 6 HA -0.10 -0.07 0.21 -0.75 4.32 3.60 2wiuB1 LYS 6 HB2 0.06 -0.02 0.03 -0.04 1.87 1.90 2wiuB1 LYS 6 HB3 -0.14 0.01 -0.15 -0.04 1.79 1.48 2wiuB1 LYS 6 HG2 -0.09 -0.02 -0.00 -0.04 1.46 1.31 2wiuB1 LYS 6 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 2wiuB1 LYS 6 HD2 0.10 -0.01 -0.02 -0.04 1.69 1.72 2wiuB1 LYS 6 HD3 0.04 0.12 -0.05 -0.04 1.68 1.75 2wiuB1 LYS 6 HE2 0.00 -0.02 -0.01 -0.04 2.99 2.93 2wiuB1 LYS 6 HE3 0.03 0.01 0.04 -0.04 2.99 3.02 2wiuB1 ILE 7 H -0.34 0.22 0.12 -0.55 8.25 7.69 2wiuB1 ILE 7 HA -0.02 0.15 0.66 -0.75 4.18 4.22 2wiuB1 ILE 7 HB -0.10 0.02 0.04 -0.04 1.89 1.80 2wiuB1 ILE 7 HG12 -0.00 0.02 -0.18 -0.04 1.49 1.29 2wiuB1 ILE 7 HG13 -0.03 0.07 -0.43 -0.04 1.21 0.78 2wiuB1 ILE 7 HG23 -0.03 -0.04 -0.20 -0.04 0.93 0.62 2wiuB1 ILE 7 HD13 0.00 -0.00 -0.06 -0.04 0.88 0.78 2wiuB1 TYR 8 H 0.08 -0.11 0.21 -0.55 8.29 7.91 2wiuB1 TYR 8 HA -0.02 0.26 0.88 -0.75 4.56 4.94 2wiuB1 TYR 8 HB2 -0.01 -0.02 -0.05 -0.04 3.06 2.93 2wiuB1 TYR 8 HB3 -0.01 0.00 0.04 -0.04 2.98 2.98 2wiuB1 TYR 8 HD2 -0.00 0.00 -0.09 -0.04 7.15 7.02 2wiuB1 TYR 8 HE2 -0.00 0.05 -0.13 -0.04 6.85 6.73 2wiuB1 SER 9 H 0.05 -0.06 0.20 -0.55 8.46 8.11 2wiuB1 SER 9 HA 0.02 0.31 0.43 -0.75 4.49 4.49 2wiuB1 SER 9 HB2 0.00 -0.02 0.15 -0.04 3.95 4.05 2wiuB1 SER 9 HB3 0.03 0.19 0.08 -0.04 3.93 4.18 2wiuB1 PRO 10 HA -0.05 0.11 0.52 -0.51 4.44 4.51 2wiuB1 PRO 10 HB2 -0.03 -0.05 -0.08 -0.04 2.28 2.07 2wiuB1 PRO 10 HB3 -0.02 0.20 -0.13 -0.04 2.02 2.04 2wiuB1 PRO 10 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 2wiuB1 PRO 10 HG3 -0.03 0.15 0.06 -0.04 2.03 2.18 2wiuB1 PRO 10 HD2 -0.01 0.09 0.23 -0.04 3.68 3.95 2wiuB1 PRO 10 HD3 -0.02 0.21 0.14 -0.04 3.65 3.94 2wiuB1 THR 11 H -0.03 0.15 -0.13 -0.55 8.28 7.73 2wiuB1 THR 11 HA -0.08 0.15 0.49 -0.75 4.39 4.20 2wiuB1 THR 11 HB -0.02 -0.03 0.05 -0.04 4.32 4.28 2wiuB1 THR 11 HG23 -0.03 0.03 -0.08 -0.04 1.22 1.10 2wiuB1 GLN 12 H -0.01 0.07 -0.21 -0.55 8.47 7.78 2wiuB1 GLN 12 HA -0.00 0.13 0.50 -0.75 4.36 4.23 2wiuB1 GLN 12 HB2 0.03 -0.02 0.12 -0.04 2.15 2.24 2wiuB1 GLN 12 HB3 0.02 -0.11 0.10 -0.04 2.02 1.99 2wiuB1 GLN 12 HG2 0.02 0.05 -0.00 -0.04 2.40 2.43 2wiuB1 GLN 12 HG3 0.03 0.04 0.07 -0.04 2.39 2.49 2wiuB1 GLN 12 HE21 0.10 0.60 0.23 -0.04 6.97 7.86 2wiuB1 GLN 12 HE22 0.05 -0.02 -0.00 -0.04 7.69 7.67 2wiuB1 LEU 13 H -0.02 0.32 -0.31 -0.55 8.37 7.82 2wiuB1 LEU 13 HA 0.03 0.09 0.53 -0.75 4.35 4.25 2wiuB1 LEU 13 HB2 -0.04 -0.00 0.04 -0.04 1.64 1.60 2wiuB1 LEU 13 HB3 -0.00 0.15 0.21 -0.04 1.64 1.95 2wiuB1 LEU 13 HG 0.25 -0.01 -0.27 -0.04 1.64 1.57 2wiuB1 LEU 13 HD13 0.09 -0.00 -0.03 -0.04 0.93 0.94 2wiuB1 LEU 13 HD23 -0.38 -0.00 -0.08 -0.04 0.89 0.38 2wiuB1 ALA 14 H -0.09 0.61 0.09 -0.55 8.40 8.47 2wiuB1 ALA 14 HA -0.25 -0.01 0.44 -0.75 4.34 3.77 2wiuB1 ALA 14 HB3 -0.50 0.03 0.11 -0.04 1.41 1.01 2wiuB1 ASN 15 H -0.06 0.51 -0.20 -0.55 8.53 8.24 2wiuB1 ASN 15 HA -0.03 0.03 0.45 -0.75 4.76 4.46 2wiuB1 ASN 15 HB2 -0.01 0.11 0.07 -0.04 2.88 3.01 2wiuB1 ASN 15 HB3 -0.01 -0.04 -0.03 -0.04 2.79 2.66 2wiuB1 ASN 15 HD21 -0.02 -0.06 -0.03 -0.04 7.03 6.88 2wiuB1 ASN 15 HD22 -0.01 -0.02 0.00 -0.04 7.74 7.67 2wiuB1 ALA 16 H 0.02 0.38 -0.34 -0.55 8.40 7.91 2wiuB1 ALA 16 HA 0.02 0.05 0.49 -0.75 4.34 4.14 2wiuB1 ALA 16 HB3 0.04 0.03 0.10 -0.04 1.41 1.53 2wiuB1 MET 17 H 0.09 0.36 -0.28 -0.55 8.47 8.09 2wiuB1 MET 17 HA 0.11 0.10 0.51 -0.75 4.52 4.48 2wiuB1 MET 17 HB2 0.30 0.10 0.13 -0.04 2.15 2.63 2wiuB1 MET 17 HB3 0.30 -0.05 -0.07 -0.04 2.03 2.16 2wiuB1 MET 17 HG2 0.13 0.01 -0.05 -0.04 2.63 2.67 2wiuB1 MET 17 HG3 0.16 0.01 -0.08 -0.04 2.56 2.61 2wiuB1 MET 17 HE3 -0.09 0.00 -0.15 -0.04 2.10 1.82 2wiuB1 LYS 18 H 0.07 0.75 0.05 -0.55 8.42 8.73 2wiuB1 LYS 18 HA 0.10 -0.01 0.55 -0.75 4.32 4.20 2wiuB1 LYS 18 HB2 0.02 -0.01 0.13 -0.04 1.87 1.96 2wiuB1 LYS 18 HB3 0.01 0.13 0.20 -0.04 1.79 2.09 2wiuB1 LYS 18 HG2 0.01 0.03 -0.20 -0.04 1.46 1.26 2wiuB1 LYS 18 HG3 0.04 -0.09 -0.05 -0.04 1.46 1.31 2wiuB1 LYS 18 HD2 0.01 -0.06 -0.01 -0.04 1.69 1.60 2wiuB1 LYS 18 HD3 -0.01 0.07 -0.00 -0.04 1.68 1.69 2wiuB1 LYS 18 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 2wiuB1 LYS 18 HE3 0.01 -0.03 -0.05 -0.04 2.99 2.89 2wiuB1 LEU 19 H 0.03 0.47 -0.30 -0.55 8.37 8.03 2wiuB1 LEU 19 HA 0.01 -0.03 0.42 -0.75 4.35 4.00 2wiuB1 LEU 19 HB2 0.01 0.00 0.12 -0.04 1.64 1.73 2wiuB1 LEU 19 HB3 0.01 0.16 0.10 -0.04 1.64 1.87 2wiuB1 LEU 19 HG -0.01 0.01 -0.11 -0.04 1.64 1.50 2wiuB1 LEU 19 HD13 -0.01 -0.03 0.06 -0.04 0.93 0.92 2wiuB1 LEU 19 HD23 0.00 0.00 0.00 -0.04 0.89 0.85 2wiuB1 VAL 20 H 0.05 0.28 -0.46 -0.55 8.24 7.56 2wiuB1 VAL 20 HA -0.02 0.06 0.66 -0.75 4.13 4.08 2wiuB1 VAL 20 HB 0.07 0.05 0.18 -0.04 2.12 2.38 2wiuB1 VAL 20 HG13 0.07 -0.00 -0.10 -0.04 0.97 0.89 2wiuB1 VAL 20 HG23 0.02 0.02 0.02 -0.04 0.95 0.97 2wiuB1 ARG 21 H 0.10 0.52 -0.06 -0.55 8.46 8.47 2wiuB1 ARG 21 HA 0.26 0.03 0.45 -0.75 4.34 4.33 2wiuB1 ARG 21 HB2 0.18 0.03 0.10 -0.04 1.90 2.18 2wiuB1 ARG 21 HB3 0.11 0.15 0.17 -0.04 1.80 2.19 2wiuB1 ARG 21 HG2 0.20 0.13 -0.37 -0.04 1.67 1.59 2wiuB1 ARG 21 HG3 0.35 -0.03 -0.11 -0.04 1.67 1.84 2wiuB1 ARG 21 HD2 0.16 -0.14 -0.58 -0.04 3.22 2.62 2wiuB1 ARG 21 HD3 0.16 -0.02 -0.16 -0.04 3.22 3.15 2wiuB1 GLN 22 H 0.02 0.48 -0.12 -0.55 8.47 8.30 2wiuB1 GLN 22 HA -0.03 0.10 0.50 -0.75 4.36 4.17 2wiuB1 GLN 22 HB2 -0.01 0.04 0.11 -0.04 2.15 2.25 2wiuB1 GLN 22 HB3 -0.02 -0.03 -0.06 -0.04 2.02 1.87 2wiuB1 GLN 22 HG2 0.02 -0.04 0.00 -0.04 2.40 2.34 2wiuB1 GLN 22 HG3 0.03 0.12 0.01 -0.04 2.39 2.51 2wiuB1 GLN 22 HE21 0.01 -0.02 -0.03 -0.04 6.97 6.89 2wiuB1 GLN 22 HE22 0.02 -0.04 -0.03 -0.04 7.69 7.60 2wiuB1 GLN 23 H -0.07 0.58 -0.00 -0.55 8.47 8.44 2wiuB1 GLN 23 HA -0.09 -0.02 0.58 -0.75 4.36 4.07 2wiuB1 GLN 23 HB2 -0.10 0.13 0.14 -0.04 2.15 2.27 2wiuB1 GLN 23 HB3 -0.10 -0.06 0.08 -0.04 2.02 1.90 2wiuB1 GLN 23 HG2 -0.04 0.26 0.19 -0.04 2.40 2.77 2wiuB1 GLN 23 HG3 -0.04 -0.05 0.05 -0.04 2.39 2.31 2wiuB1 GLN 23 HE21 -0.03 -0.05 0.03 -0.04 6.97 6.88 2wiuB1 GLN 23 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 2wiuB1 ASN 24 H -0.30 0.28 -0.73 -0.55 8.53 7.22 2wiuB1 ASN 24 HA -0.54 0.09 0.55 -0.75 4.76 4.11 2wiuB1 ASN 24 HB2 -0.95 0.18 0.19 -0.04 2.88 2.26 2wiuB1 ASN 24 HB3 -2.89 -0.11 0.15 -0.04 2.79 -0.10 2wiuB1 ASN 24 HD21 -0.10 0.01 0.00 -0.04 7.03 6.90 2wiuB1 ASN 24 HD22 -0.35 -0.04 -0.02 -0.04 7.74 7.29 2wiuB1 GLY 25 H -0.24 0.38 -0.55 -0.55 8.43 7.47 2wiuB1 GLY 25 HA2 -0.11 0.05 0.30 -0.51 4.01 3.73 2wiuB1 GLY 25 HA3 -0.15 -0.05 0.57 -0.51 4.01 3.87 2wiuB1 TRP 26 H -0.25 0.42 -0.17 -0.55 7.97 7.42 2wiuB1 TRP 26 HA 0.01 0.10 0.82 -0.75 4.62 4.80 2wiuB1 TRP 26 HB2 0.01 0.02 -0.01 -0.04 3.23 3.21 2wiuB1 TRP 26 HB3 0.01 -0.17 0.06 -0.04 3.23 3.08 2wiuB1 TRP 26 HD1 0.00 -0.05 -0.08 -0.04 7.22 7.05 2wiuB1 TRP 26 HE1 0.00 -0.04 -0.00 -0.04 10.20 10.11 2wiuB1 TRP 26 HE3 0.01 -0.11 0.01 -0.04 7.59 7.46 2wiuB1 TRP 26 HZ2 -0.00 -0.05 0.01 -0.04 7.44 7.35 2wiuB1 TRP 26 HZ3 -0.00 0.01 0.04 -0.04 7.13 7.14 2wiuB1 TRP 26 HH2 -0.00 0.05 -0.04 -0.04 7.19 7.15 2wiuB1 THR 27 H 0.22 0.02 0.21 -0.55 8.28 8.18 2wiuB1 THR 27 HA 0.10 0.29 0.74 -0.75 4.39 4.77 2wiuB1 THR 27 HB 0.08 0.20 0.06 -0.04 4.32 4.62 2wiuB1 THR 27 HG23 0.06 -0.17 0.03 -0.04 1.22 1.11 2wiuB1 GLN 28 H 0.07 0.24 0.14 -0.55 8.47 8.37 2wiuB1 GLN 28 HA 0.08 0.18 0.36 -0.75 4.36 4.22 2wiuB1 GLN 28 HB2 0.05 -0.01 0.08 -0.04 2.15 2.23 2wiuB1 GLN 28 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 2wiuB1 GLN 28 HG2 0.08 0.07 -0.03 -0.04 2.40 2.48 2wiuB1 GLN 28 HG3 0.06 0.03 0.05 -0.04 2.39 2.49 2wiuB1 GLN 28 HE21 0.04 0.01 0.00 -0.04 6.97 6.98 2wiuB1 GLN 28 HE22 0.06 0.07 -0.06 -0.04 7.69 7.71 2wiuB1 SER 29 H 0.05 0.04 -0.35 -0.55 8.46 7.65 2wiuB1 SER 29 HA 0.01 0.11 0.70 -0.75 4.49 4.56 2wiuB1 SER 29 HB2 0.03 -0.00 0.10 -0.04 3.95 4.03 2wiuB1 SER 29 HB3 0.01 0.09 -0.02 -0.04 3.93 3.98 2wiuB1 GLU 30 H 0.04 0.02 -0.02 -0.55 8.60 8.10 2wiuB1 GLU 30 HA -0.03 0.10 0.47 -0.75 4.29 4.07 2wiuB1 GLU 30 HB2 0.11 -0.33 0.27 -0.04 2.09 2.10 2wiuB1 GLU 30 HB3 -0.03 0.17 -0.03 -0.04 1.99 2.06 2wiuB1 GLU 30 HG2 0.06 0.12 0.08 -0.04 2.34 2.56 2wiuB1 GLU 30 HG3 0.03 -0.02 0.10 -0.04 2.34 2.42 2wiuB1 LEU 31 H 0.00 0.22 -0.56 -0.55 8.37 7.48 2wiuB1 LEU 31 HA -0.24 0.16 0.37 -0.75 4.35 3.89 2wiuB1 LEU 31 HB2 0.05 0.12 -0.01 -0.04 1.64 1.76 2wiuB1 LEU 31 HB3 0.01 -0.03 -0.01 -0.04 1.64 1.58 2wiuB1 LEU 31 HG -0.07 -0.05 -0.17 -0.04 1.64 1.31 2wiuB1 LEU 31 HD13 -0.13 0.03 -0.13 -0.04 0.93 0.65 2wiuB1 LEU 31 HD23 0.09 0.00 -0.10 -0.04 0.89 0.84 2wiuB1 ALA 32 H -0.02 0.34 -0.11 -0.55 8.40 8.06 2wiuB1 ALA 32 HA -0.04 0.01 0.41 -0.75 4.34 3.96 2wiuB1 ALA 32 HB3 -0.01 0.06 -0.08 -0.04 1.41 1.35 2wiuB1 LYS 33 H -0.05 0.59 -0.27 -0.55 8.42 8.14 2wiuB1 LYS 33 HA -0.04 0.06 0.58 -0.75 4.32 4.16 2wiuB1 LYS 33 HB2 -0.05 0.14 0.13 -0.04 1.87 2.05 2wiuB1 LYS 33 HB3 -0.05 0.01 -0.00 -0.04 1.79 1.70 2wiuB1 LYS 33 HG2 -0.02 -0.01 0.03 -0.04 1.46 1.42 2wiuB1 LYS 33 HG3 -0.02 -0.07 0.02 -0.04 1.46 1.34 2wiuB1 LYS 33 HD2 -0.02 0.00 -0.07 -0.04 1.69 1.56 2wiuB1 LYS 33 HD3 -0.02 0.02 -0.02 -0.04 1.68 1.62 2wiuB1 LYS 33 HE2 -0.01 -0.03 -0.02 -0.04 2.99 2.90 2wiuB1 LYS 33 HE3 -0.00 -0.08 -0.06 -0.04 2.99 2.80 2wiuB1 LYS 34 H -0.13 0.33 -0.29 -0.55 8.42 7.78 2wiuB1 LYS 34 HA -0.12 0.00 0.21 -0.75 4.32 3.65 2wiuB1 LYS 34 HB2 -0.24 0.00 0.16 -0.04 1.87 1.74 2wiuB1 LYS 34 HB3 -0.23 0.00 0.08 -0.04 1.79 1.61 2wiuB1 LYS 34 HG2 -0.25 -0.08 0.07 -0.04 1.46 1.17 2wiuB1 LYS 34 HG3 -0.27 0.35 0.19 -0.04 1.46 1.69 2wiuB1 LYS 34 HD2 -0.77 -0.05 -0.02 -0.04 1.69 0.80 2wiuB1 LYS 34 HD3 -0.61 0.07 0.06 -0.04 1.68 1.16 2wiuB1 LYS 34 HE2 -0.80 0.04 0.01 -0.04 2.99 2.20 2wiuB1 LYS 34 HE3 -0.40 -0.06 0.02 -0.04 2.99 2.51 2wiuB1 ILE 35 H -0.09 0.03 -0.49 -0.55 8.25 7.16 2wiuB1 ILE 35 HA -0.07 0.24 0.93 -0.75 4.18 4.52 2wiuB1 ILE 35 HB -0.07 -0.03 0.05 -0.04 1.89 1.80 2wiuB1 ILE 35 HG12 -0.08 0.13 -0.04 -0.04 1.49 1.46 2wiuB1 ILE 35 HG13 -0.06 -0.08 -0.38 -0.04 1.21 0.65 2wiuB1 ILE 35 HG23 -0.11 0.05 -0.07 -0.04 0.93 0.76 2wiuB1 ILE 35 HD13 -0.08 0.00 -0.26 -0.04 0.88 0.50 2wiuB1 GLY 36 H -0.06 0.18 -0.06 -0.55 8.43 7.94 2wiuB1 GLY 36 HA2 -0.03 0.05 0.30 -0.51 4.01 3.82 2wiuB1 GLY 36 HA3 -0.03 0.06 0.17 -0.51 4.01 3.70 2wiuB1 ILE 37 H -0.04 0.28 0.13 -0.55 8.25 8.08 2wiuB1 ILE 37 HA -0.02 0.23 0.91 -0.75 4.18 4.55 2wiuB1 ILE 37 HB -0.01 -0.16 0.14 -0.04 1.89 1.81 2wiuB1 ILE 37 HG12 -0.04 0.04 -0.10 -0.04 1.49 1.36 2wiuB1 ILE 37 HG13 -0.02 -0.03 -0.31 -0.04 1.21 0.81 2wiuB1 ILE 37 HG23 -0.02 0.04 -0.16 -0.04 0.93 0.74 2wiuB1 ILE 37 HD13 -0.03 -0.01 -0.12 -0.04 0.88 0.67 2wiuB1 LYS 38 H -0.00 0.12 0.13 -0.55 8.42 8.12 2wiuB1 LYS 38 HA -0.00 0.18 0.55 -0.75 4.32 4.30 2wiuB1 LYS 38 HB2 0.01 -0.01 0.14 -0.04 1.87 1.97 2wiuB1 LYS 38 HB3 0.01 -0.12 0.09 -0.04 1.79 1.72 2wiuB1 LYS 38 HG2 0.00 0.07 0.01 -0.04 1.46 1.49 2wiuB1 LYS 38 HG3 -0.00 0.04 0.02 -0.04 1.46 1.49 2wiuB1 LYS 38 HD2 0.01 -0.00 0.02 -0.04 1.69 1.68 2wiuB1 LYS 38 HD3 0.01 -0.02 0.02 -0.04 1.68 1.64 2wiuB1 LYS 38 HE2 0.00 0.02 -0.00 -0.04 2.99 2.97 2wiuB1 LYS 38 HE3 0.00 0.04 0.00 -0.04 2.99 2.99 2wiuB1 GLN 39 H 0.00 0.25 0.19 -0.55 8.47 8.37 2wiuB1 GLN 39 HA 0.02 0.16 0.58 -0.75 4.36 4.37 2wiuB1 GLN 39 HB2 0.01 0.04 0.10 -0.04 2.15 2.26 2wiuB1 GLN 39 HB3 0.01 0.01 0.12 -0.04 2.02 2.12 2wiuB1 GLN 39 HG2 0.02 0.04 -0.20 -0.04 2.40 2.22 2wiuB1 GLN 39 HG3 0.03 -0.07 -0.16 -0.04 2.39 2.14 2wiuB1 GLN 39 HE21 0.03 -0.00 -0.02 -0.04 6.97 6.93 2wiuB1 GLN 39 HE22 0.03 0.01 -0.05 -0.04 7.69 7.64 2wiuB1 ALA 40 H 0.02 0.11 -0.31 -0.55 8.40 7.67 2wiuB1 ALA 40 HA 0.03 0.10 0.34 -0.75 4.34 4.05 2wiuB1 ALA 40 HB3 0.02 0.04 0.03 -0.04 1.41 1.46 2wiuB1 THR 41 H 0.03 0.48 -0.36 -0.55 8.28 7.88 2wiuB1 THR 41 HA 0.05 0.13 0.62 -0.75 4.39 4.44 2wiuB1 THR 41 HB 0.02 0.15 0.09 -0.04 4.32 4.54 2wiuB1 THR 41 HG23 0.02 0.01 -0.09 -0.04 1.22 1.12 2wiuB1 ILE 42 H 0.05 0.28 -0.05 -0.55 8.25 7.97 2wiuB1 ILE 42 HA 0.12 0.11 0.49 -0.75 4.18 4.14 2wiuB1 ILE 42 HB 0.06 0.08 0.20 -0.04 1.89 2.19 2wiuB1 ILE 42 HG12 0.02 0.02 0.03 -0.04 1.49 1.51 2wiuB1 ILE 42 HG13 0.03 0.02 -0.00 -0.04 1.21 1.22 2wiuB1 ILE 42 HG23 0.12 -0.00 -0.13 -0.04 0.93 0.87 2wiuB1 ILE 42 HD13 -0.00 -0.01 -0.14 -0.04 0.88 0.70 2wiuB1 SER 43 H 0.06 0.45 -0.09 -0.55 8.46 8.33 2wiuB1 SER 43 HA 0.06 0.08 0.54 -0.75 4.49 4.43 2wiuB1 SER 43 HB2 0.04 0.01 0.07 -0.04 3.95 4.02 2wiuB1 SER 43 HB3 0.04 0.09 0.11 -0.04 3.93 4.13 2wiuB1 ASN 44 H 0.07 0.42 -0.30 -0.55 8.53 8.17 2wiuB1 ASN 44 HA 0.04 0.03 0.53 -0.75 4.76 4.61 2wiuB1 ASN 44 HB2 0.08 0.04 0.11 -0.04 2.88 3.07 2wiuB1 ASN 44 HB3 0.06 -0.02 0.01 -0.04 2.79 2.80 2wiuB1 ASN 44 HD21 0.03 -0.09 -0.03 -0.04 7.03 6.89 2wiuB1 ASN 44 HD22 0.04 -0.08 0.00 -0.04 7.74 7.66 2wiuB1 PHE 45 H 0.22 0.31 -0.56 -0.55 8.34 7.75 2wiuB1 PHE 45 HA 0.02 0.03 0.31 -0.75 4.62 4.23 2wiuB1 PHE 45 HB2 0.04 -0.06 0.04 -0.04 3.15 3.12 2wiuB1 PHE 45 HB3 0.03 0.16 0.16 -0.04 3.06 3.36 2wiuB1 PHE 45 HD2 0.04 0.02 -0.03 -0.04 7.28 7.27 2wiuB1 PHE 45 HE2 0.06 0.01 -0.08 -0.04 7.38 7.32 2wiuB1 PHE 45 HZ 0.12 0.02 -0.17 -0.04 7.32 7.25 2wiuB1 GLU 46 H 0.04 0.36 -0.13 -0.55 8.60 8.32 2wiuB1 GLU 46 HA -0.42 0.04 0.37 -0.75 4.29 3.52 2wiuB1 GLU 46 HB2 0.01 0.01 0.10 -0.04 2.09 2.16 2wiuB1 GLU 46 HB3 -0.05 -0.02 0.02 -0.04 1.99 1.91 2wiuB1 GLU 46 HG2 0.00 0.00 -0.01 -0.04 2.34 2.29 2wiuB1 GLU 46 HG3 0.19 0.15 0.02 -0.04 2.34 2.66 2wiuB1 ASN 47 H -0.06 0.12 -0.58 -0.55 8.53 7.46 2wiuB1 ASN 47 HA -0.05 0.11 0.43 -0.75 4.76 4.49 2wiuB1 ASN 47 HB2 -0.01 0.07 0.13 -0.04 2.88 3.03 2wiuB1 ASN 47 HB3 -0.01 -0.04 -0.01 -0.04 2.79 2.68 2wiuB1 ASN 47 HD21 0.01 -0.07 -0.03 -0.04 7.03 6.89 2wiuB1 ASN 47 HD22 0.01 -0.02 -0.06 -0.04 7.74 7.63 2wiuB1 ASN 48 H -0.03 0.44 -0.01 -0.55 8.53 8.38 2wiuB1 ASN 48 HA -0.05 0.20 0.68 -0.75 4.76 4.84 2wiuB1 ASN 48 HB2 -0.01 0.05 -0.11 -0.04 2.88 2.77 2wiuB1 ASN 48 HB3 0.00 -0.02 0.19 -0.04 2.79 2.93 2wiuB1 ASN 48 HD21 0.00 -0.02 -0.00 -0.04 7.03 6.97 2wiuB1 ASN 48 HD22 0.00 0.02 0.03 -0.04 7.74 7.75 2wiuB1 PRO 49 HA 0.07 0.05 0.31 -0.51 4.44 4.36 2wiuB1 PRO 49 HB2 -0.04 -0.08 -0.11 -0.04 2.28 2.01 2wiuB1 PRO 49 HB3 -0.35 0.21 0.09 -0.04 2.02 1.93 2wiuB1 PRO 49 HG2 -0.08 -0.15 -0.17 -0.04 2.03 1.59 2wiuB1 PRO 49 HG3 -0.20 0.09 -0.15 -0.04 2.03 1.73 2wiuB1 PRO 49 HD2 -0.08 0.16 -0.06 -0.04 3.68 3.66 2wiuB1 PRO 49 HD3 -0.17 0.30 -0.45 -0.04 3.65 3.29 2wiuB1 ASP 50 H -0.01 0.14 -0.19 -0.55 8.40 7.80 2wiuB1 ASP 50 HA -0.00 0.02 0.31 -0.75 4.63 4.21 2wiuB1 ASP 50 HB2 0.00 -0.00 0.06 -0.04 2.71 2.73 2wiuB1 ASP 50 HB3 0.00 0.05 0.01 -0.04 2.70 2.71 2wiuB1 ASN 51 H 0.03 0.12 -0.27 -0.55 8.53 7.86 2wiuB1 ASN 51 HA 0.02 0.17 0.55 -0.75 4.76 4.75 2wiuB1 ASN 51 HB2 0.03 0.04 0.03 -0.04 2.88 2.94 2wiuB1 ASN 51 HB3 0.03 -0.02 0.04 -0.04 2.79 2.79 2wiuB1 ASN 51 HD21 0.01 -0.00 -0.02 -0.04 7.03 6.98 2wiuB1 ASN 51 HD22 0.01 0.03 -0.00 -0.04 7.74 7.74 2wiuB1 THR 52 H 0.08 0.11 -0.21 -0.55 8.28 7.71 2wiuB1 THR 52 HA 0.08 -0.09 0.58 -0.75 4.39 4.20 2wiuB1 THR 52 HB 0.21 0.21 0.11 -0.04 4.32 4.82 2wiuB1 THR 52 HG23 0.11 0.00 -0.08 -0.04 1.22 1.21 2wiuB1 THR 53 H 0.06 -0.01 0.19 -0.55 8.28 7.98 2wiuB1 THR 53 HA 0.05 0.25 0.49 -0.75 4.39 4.42 2wiuB1 THR 53 HB 0.05 -0.07 0.18 -0.04 4.32 4.44 2wiuB1 THR 53 HG23 0.04 0.05 0.09 -0.04 1.22 1.35 2wiuB1 LEU 54 H 0.08 0.20 0.18 -0.55 8.37 8.28 2wiuB1 LEU 54 HA 0.18 0.16 0.46 -0.75 4.35 4.40 2wiuB1 LEU 54 HB2 0.13 -0.02 0.15 -0.04 1.64 1.86 2wiuB1 LEU 54 HB3 0.31 0.04 0.01 -0.04 1.64 1.96 2wiuB1 LEU 54 HG 0.06 0.03 0.05 -0.04 1.64 1.73 2wiuB1 LEU 54 HD13 0.11 0.01 0.01 -0.04 0.93 1.02 2wiuB1 LEU 54 HD23 0.05 0.02 -0.02 -0.04 0.89 0.89 2wiuB1 THR 55 H 0.11 0.06 -0.14 -0.55 8.28 7.76 2wiuB1 THR 55 HA 0.15 0.15 0.42 -0.75 4.39 4.35 2wiuB1 THR 55 HB 0.06 0.02 0.08 -0.04 4.32 4.43 2wiuB1 THR 55 HG23 0.04 -0.00 -0.02 -0.04 1.22 1.20 2wiuB1 THR 56 H 0.06 0.05 -0.27 -0.55 8.28 7.58 2wiuB1 THR 56 HA -0.01 0.11 0.43 -0.75 4.39 4.16 2wiuB1 THR 56 HB 0.03 0.08 0.08 -0.04 4.32 4.47 2wiuB1 THR 56 HG23 -0.04 0.02 -0.14 -0.04 1.22 1.02 2wiuB1 PHE 57 H 0.11 0.40 -0.20 -0.55 8.34 8.09 2wiuB1 PHE 57 HA -0.46 0.02 0.34 -0.75 4.62 3.77 2wiuB1 PHE 57 HB2 -0.18 0.03 -0.00 -0.04 3.15 2.96 2wiuB1 PHE 57 HB3 -0.15 0.08 0.10 -0.04 3.06 3.05 2wiuB1 PHE 57 HD2 -0.52 0.01 -0.07 -0.04 7.28 6.66 2wiuB1 PHE 57 HE2 -0.74 0.01 -0.12 -0.04 7.38 6.48 2wiuB1 PHE 57 HZ -0.31 0.02 -0.14 -0.04 7.32 6.85 2wiuB1 PHE 58 H 0.08 0.48 -0.24 -0.55 8.34 8.10 2wiuB1 PHE 58 HA -0.65 0.06 0.50 -0.75 4.62 3.77 2wiuB1 PHE 58 HB2 -0.06 0.10 0.12 -0.04 3.15 3.27 2wiuB1 PHE 58 HB3 -0.13 0.00 -0.00 -0.04 3.06 2.90 2wiuB1 PHE 58 HD2 -0.01 0.10 0.01 -0.04 7.28 7.34 2wiuB1 PHE 58 HE2 0.11 -0.02 -0.04 -0.04 7.38 7.38 2wiuB1 PHE 58 HZ 0.17 0.00 -0.06 -0.04 7.32 7.39 2wiuB1 LYS 59 H -0.05 0.31 -0.33 -0.55 8.42 7.79 2wiuB1 LYS 59 HA -0.06 0.07 0.51 -0.75 4.32 4.08 2wiuB1 LYS 59 HB2 -0.07 0.13 0.18 -0.04 1.87 2.06 2wiuB1 LYS 59 HB3 -0.07 -0.03 -0.04 -0.04 1.79 1.62 2wiuB1 LYS 59 HG2 -0.03 -0.00 0.03 -0.04 1.46 1.42 2wiuB1 LYS 59 HG3 -0.01 0.25 0.10 -0.04 1.46 1.76 2wiuB1 LYS 59 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 2wiuB1 LYS 59 HD3 -0.03 0.07 -0.04 -0.04 1.68 1.64 2wiuB1 LYS 59 HE2 -0.02 0.03 -0.03 -0.04 2.99 2.94 2wiuB1 LYS 59 HE3 -0.00 0.02 -0.07 -0.04 2.99 2.90 2wiuB1 ILE 60 H -0.22 0.56 -0.05 -0.55 8.25 8.00 2wiuB1 ILE 60 HA -0.14 0.01 0.40 -0.75 4.18 3.70 2wiuB1 ILE 60 HB -0.45 0.12 0.09 -0.04 1.89 1.61 2wiuB1 ILE 60 HG12 -0.15 -0.08 -0.06 -0.04 1.49 1.15 2wiuB1 ILE 60 HG13 -0.25 0.38 0.04 -0.04 1.21 1.34 2wiuB1 ILE 60 HG23 -0.14 -0.01 -0.13 -0.04 0.93 0.60 2wiuB1 ILE 60 HD13 -0.46 -0.03 -0.10 -0.04 0.88 0.26 2wiuB1 LEU 61 H -0.42 0.51 -0.27 -0.55 8.37 7.64 2wiuB1 LEU 61 HA -0.17 0.02 0.36 -0.75 4.35 3.81 2wiuB1 LEU 61 HB2 -0.92 0.05 0.02 -0.04 1.64 0.74 2wiuB1 LEU 61 HB3 -0.45 0.06 0.09 -0.04 1.64 1.30 2wiuB1 LEU 61 HG -0.13 0.21 -0.33 -0.04 1.64 1.35 2wiuB1 LEU 61 HD13 -0.15 0.01 -0.19 -0.04 0.93 0.56 2wiuB1 LEU 61 HD23 -0.40 -0.05 -0.18 -0.04 0.89 0.22 2wiuB1 GLN 62 H -0.12 0.44 -0.24 -0.55 8.47 8.00 2wiuB1 GLN 62 HA -0.04 0.11 0.54 -0.75 4.36 4.22 2wiuB1 GLN 62 HB2 -0.06 0.07 0.22 -0.04 2.15 2.33 2wiuB1 GLN 62 HB3 -0.05 -0.05 0.05 -0.04 2.02 1.94 2wiuB1 GLN 62 HG2 -0.00 0.12 0.11 -0.04 2.40 2.59 2wiuB1 GLN 62 HG3 -0.03 -0.08 0.03 -0.04 2.39 2.28 2wiuB1 GLN 62 HE21 -0.03 -0.03 0.00 -0.04 6.97 6.87 2wiuB1 GLN 62 HE22 -0.04 -0.03 0.00 -0.04 7.69 7.58 2wiuB1 SER 63 H -0.10 0.46 -0.13 -0.55 8.46 8.14 2wiuB1 SER 63 HA -0.15 0.08 0.41 -0.75 4.49 4.08 2wiuB1 SER 63 HB2 -0.21 -0.07 0.04 -0.04 3.95 3.67 2wiuB1 SER 63 HB3 -0.13 0.05 0.07 -0.04 3.93 3.89 2wiuB1 LEU 64 H -0.04 0.26 -0.48 -0.55 8.37 7.56 2wiuB1 LEU 64 HA 0.24 0.09 0.68 -0.75 4.35 4.61 2wiuB1 LEU 64 HB2 0.04 0.04 0.05 -0.04 1.64 1.73 2wiuB1 LEU 64 HB3 0.17 -0.03 0.02 -0.04 1.64 1.76 2wiuB1 LEU 64 HG 0.07 0.06 -0.07 -0.04 1.64 1.66 2wiuB1 LEU 64 HD13 0.10 -0.03 -0.09 -0.04 0.93 0.87 2wiuB1 LEU 64 HD23 0.37 -0.02 -0.07 -0.04 0.89 1.13 2wiuB1 GLU 65 H 0.00 0.37 -0.47 -0.55 8.60 7.95 2wiuB1 GLU 65 HA 0.03 0.05 0.33 -0.75 4.29 3.95 2wiuB1 GLU 65 HB2 0.23 0.09 -0.72 -0.04 2.09 1.65 2wiuB1 GLU 65 HB3 0.12 -0.06 0.32 -0.04 1.99 2.33 2wiuB1 GLU 65 HG2 0.08 -0.08 0.06 -0.04 2.34 2.35 2wiuB1 GLU 65 HG3 0.04 0.02 0.04 -0.04 2.34 2.41 2wiuB1 LEU 66 H 0.01 0.56 0.09 -0.55 8.37 8.48 2wiuB1 LEU 66 HA 0.03 0.10 0.84 -0.75 4.35 4.58 2wiuB1 LEU 66 HB2 -0.01 -0.04 -0.01 -0.04 1.64 1.54 2wiuB1 LEU 66 HB3 0.02 0.11 0.05 -0.04 1.64 1.78 2wiuB1 LEU 66 HG 0.07 0.09 -0.42 -0.04 1.64 1.33 2wiuB1 LEU 66 HD13 0.05 -0.03 -0.07 -0.04 0.93 0.84 2wiuB1 LEU 66 HD23 0.04 0.01 -0.06 -0.04 0.89 0.85 2wiuB1 SER 67 H 0.03 0.14 0.11 -0.55 8.46 8.20 2wiuB1 SER 67 HA 0.06 0.14 0.41 -0.75 4.49 4.34 2wiuB1 SER 67 HB2 0.07 -0.07 0.20 -0.04 3.95 4.12 2wiuB1 SER 67 HB3 0.04 0.04 0.08 -0.04 3.93 4.05 2wiuB1 MET 68 H 0.12 0.28 0.19 -0.55 8.47 8.51 2wiuB1 MET 68 HA 0.07 0.17 0.80 -0.75 4.52 4.81 2wiuB1 MET 68 HB2 0.13 0.04 0.03 -0.04 2.15 2.31 2wiuB1 MET 68 HB3 0.15 -0.03 -0.21 -0.04 2.03 1.90 2wiuB1 MET 68 HG2 0.26 -0.06 -0.12 -0.04 2.63 2.67 2wiuB1 MET 68 HG3 0.14 0.08 -0.68 -0.04 2.56 2.05 2wiuB1 MET 68 HE3 0.08 0.01 -0.14 -0.04 2.10 2.00 2wiuB1 THR 69 H 0.04 0.24 0.17 -0.55 8.28 8.18 2wiuB1 THR 69 HA 0.05 0.14 0.62 -0.75 4.39 4.45 2wiuB1 THR 69 HB 0.03 0.03 -0.15 -0.04 4.32 4.18 2wiuB1 THR 69 HG23 0.01 0.01 -0.15 -0.04 1.22 1.05 2wiuB1 LEU 70 H 0.02 0.15 0.16 -0.55 8.37 8.16 2wiuB1 LEU 70 HA -0.00 0.18 0.95 -0.75 4.35 4.72 2wiuB1 LEU 70 HB2 0.01 -0.03 0.08 -0.04 1.64 1.67 2wiuB1 LEU 70 HB3 0.01 0.07 0.03 -0.04 1.64 1.70 2wiuB1 LEU 70 HG 0.04 -0.07 -0.16 -0.04 1.64 1.41 2wiuB1 LEU 70 HD13 0.03 0.00 -0.02 -0.04 0.93 0.89 2wiuB1 LEU 70 HD23 0.02 0.03 -0.01 -0.04 0.89 0.89 2wiuB1 CYS 71 H -0.03 0.24 0.18 -0.55 8.50 8.34 2wiuB1 CYS 71 HA -0.01 0.17 0.95 -0.75 4.58 4.95 2wiuB1 CYS 71 HB2 -0.04 0.10 -0.06 -0.04 2.97 2.93 2wiuB1 CYS 71 HB3 -0.01 -0.04 0.07 -0.04 2.97 2.94 2wiuB1 ASP 72 H 0.01 0.12 0.04 -0.55 8.40 8.01 2wiuB1 ASP 72 HA 0.02 0.22 0.45 -0.75 4.63 4.56 2wiuB1 ASP 72 HB2 0.01 0.02 0.09 -0.04 2.71 2.79 2wiuB1 ASP 72 HB3 0.02 0.03 0.07 -0.04 2.70 2.78 2wiuB1 ASN 83 HA -0.04 -0.10 0.25 -0.75 4.76 4.12 2wiuB1 ASN 83 HB2 -0.02 -0.03 0.06 -0.04 2.88 2.85 2wiuB1 ASN 83 HB3 -0.02 0.01 0.00 -0.04 2.79 2.75 2wiuB1 ASN 83 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.96 2wiuB1 ASN 83 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.69 2wiuB1 LEU 84 H -0.07 0.05 0.10 -0.55 8.37 7.90 2wiuB1 LEU 84 HA -0.15 0.02 0.18 -0.75 4.35 3.65 2wiuB1 LEU 84 HB2 -0.13 -0.00 0.08 -0.04 1.64 1.55 2wiuB1 LEU 84 HB3 -0.32 0.03 0.07 -0.04 1.64 1.38 2wiuB1 LEU 84 HG -0.10 -0.02 0.11 -0.04 1.64 1.59 2wiuB1 LEU 84 HD13 -0.16 0.01 0.03 -0.04 0.93 0.77 2wiuB1 LEU 84 HD23 -0.19 0.01 0.00 -0.04 0.89 0.66 2wiuB1 GLU 85 H -0.19 0.09 0.16 -0.55 8.60 8.11 2wiuB1 GLU 85 HA 0.03 0.19 0.72 -0.75 4.29 4.47 2wiuB1 GLU 85 HB2 0.09 -0.04 0.10 -0.04 2.09 2.20 2wiuB1 GLU 85 HB3 0.19 -0.02 0.10 -0.04 1.99 2.21 2wiuB1 GLU 85 HG2 0.01 0.12 -0.00 -0.04 2.34 2.43 2wiuB1 GLU 85 HG3 0.03 -0.02 0.06 -0.04 2.34 2.37 2wiuB1 TRP 86 H -0.27 0.27 -0.29 -0.55 7.97 7.13 2wiuB1 TRP 86 HA 0.00 0.16 0.38 -0.75 4.62 4.40 2wiuB1 TRP 86 HB2 0.00 0.00 0.02 -0.04 3.23 3.22 2wiuB1 TRP 86 HB3 0.00 0.19 -0.25 -0.04 3.23 3.13 2wiuB1 TRP 86 HD1 0.00 0.03 -0.17 -0.04 7.22 7.03 2wiuB1 TRP 86 HE1 0.00 0.01 -0.02 -0.04 10.20 10.15 2wiuB1 TRP 86 HE3 0.00 0.02 0.01 -0.04 7.59 7.57 2wiuB1 TRP 86 HZ2 0.00 0.00 -0.01 -0.04 7.44 7.40 2wiuB1 TRP 86 HZ3 0.00 0.01 0.00 -0.04 7.13 7.10 2wiuB1 TRP 86 HH2 0.00 0.01 -0.00 -0.04 7.19 7.15