============================================================================= 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. TYR 15 0.840 63.990 -8.696 -0.227 -99.200 -91.000 TYR 17 0.840 54.067 -8.616 4.755 -99.200 -91.000 TYR 33 0.840 53.561 -2.369 -3.569 -99.200 -91.000 PHE 34 1.000 50.512 5.852 -6.693 -99.200 -91.000 TRP 43 1.040 54.715 -3.628 10.165 -99.200 -91.000 TRP6 43 1.020 54.760 -5.359 8.510 -99.200 -91.000 TRP 44 1.040 56.091 3.113 5.435 -99.200 -91.000 TRP6 44 1.020 57.349 3.197 3.403 -99.200 -91.000 TYR 55 0.840 48.198 -1.338 8.254 -99.200 -91.000 TYR 60 0.840 59.937 -7.459 3.868 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1awwA33 GLY 1 HA2 0.00 -0.12 0.22 -0.51 4.01 3.60 1awwA33 GLY 1 HA3 0.00 -0.00 0.16 -0.51 4.01 3.66 1awwA33 SER 2 H 0.00 0.01 0.08 -0.55 8.46 8.00 1awwA33 SER 2 HA -0.00 0.15 0.52 -0.75 4.49 4.40 1awwA33 SER 2 HB2 0.00 -0.03 0.10 -0.04 3.95 3.98 1awwA33 SER 2 HB3 0.00 -0.03 -0.01 -0.04 3.93 3.85 1awwA33 MET 3 H -0.00 0.14 0.03 -0.55 8.47 8.09 1awwA33 MET 3 HA -0.01 0.20 0.81 -0.75 4.52 4.77 1awwA33 MET 3 HB2 -0.01 0.03 -0.03 -0.04 2.15 2.10 1awwA33 MET 3 HB3 -0.01 -0.02 0.17 -0.04 2.03 2.13 1awwA33 MET 3 HG2 -0.01 -0.02 -0.20 -0.04 2.63 2.36 1awwA33 MET 3 HG3 -0.01 0.07 -0.03 -0.04 2.56 2.54 1awwA33 MET 3 HE3 -0.01 0.01 -0.03 -0.04 2.10 2.04 1awwA33 SER 4 H -0.01 0.21 -0.10 -0.55 8.46 8.01 1awwA33 SER 4 HA -0.01 0.09 0.47 -0.75 4.49 4.29 1awwA33 SER 4 HB2 0.00 -0.01 0.03 -0.04 3.95 3.93 1awwA33 SER 4 HB3 -0.00 -0.03 0.12 -0.04 3.93 3.97 1awwA33 THR 5 H -0.02 0.08 -0.01 -0.55 8.28 7.77 1awwA33 THR 5 HA -0.05 0.09 0.62 -0.75 4.39 4.30 1awwA33 THR 5 HB -0.07 0.04 -0.09 -0.04 4.32 4.16 1awwA33 THR 5 HG23 -0.06 0.01 -0.10 -0.04 1.22 1.03 1awwA33 SER 6 H -0.04 0.10 0.11 -0.55 8.46 8.08 1awwA33 SER 6 HA -0.03 0.21 0.83 -0.75 4.49 4.74 1awwA33 SER 6 HB2 -0.03 -0.02 0.03 -0.04 3.95 3.90 1awwA33 SER 6 HB3 -0.02 -0.00 0.01 -0.04 3.93 3.88 1awwA33 GLU 7 H -0.05 0.03 0.07 -0.55 8.60 8.11 1awwA33 GLU 7 HA -0.05 0.18 0.76 -0.75 4.29 4.44 1awwA33 GLU 7 HB2 -0.04 -0.05 0.06 -0.04 2.09 2.02 1awwA33 GLU 7 HB3 -0.04 -0.00 0.03 -0.04 1.99 1.93 1awwA33 GLU 7 HG2 -0.03 0.31 -0.20 -0.04 2.34 2.37 1awwA33 GLU 7 HG3 -0.02 -0.03 -0.10 -0.04 2.34 2.15 1awwA33 LEU 8 H -0.07 0.30 -0.01 -0.55 8.37 8.04 1awwA33 LEU 8 HA -0.13 0.09 0.75 -0.75 4.35 4.31 1awwA33 LEU 8 HB2 -0.25 -0.02 -0.07 -0.04 1.64 1.26 1awwA33 LEU 8 HB3 -0.15 0.02 -0.27 -0.04 1.64 1.20 1awwA33 LEU 8 HG -0.11 0.01 0.02 -0.04 1.64 1.53 1awwA33 LEU 8 HD13 -0.19 0.03 -0.45 -0.04 0.93 0.28 1awwA33 LEU 8 HD23 -0.13 -0.01 -0.23 -0.04 0.89 0.48 1awwA33 LYS 9 H -0.16 0.13 0.13 -0.55 8.42 7.97 1awwA33 LYS 9 HA -0.11 0.20 0.60 -0.75 4.32 4.25 1awwA33 LYS 9 HB2 -0.05 0.21 -0.26 -0.04 1.87 1.72 1awwA33 LYS 9 HB3 -0.13 -0.03 0.01 -0.04 1.79 1.60 1awwA33 LYS 9 HG2 0.12 -0.04 0.16 -0.04 1.46 1.66 1awwA33 LYS 9 HG3 0.17 -0.04 0.14 -0.04 1.46 1.69 1awwA33 LYS 9 HD2 0.05 0.12 0.07 -0.04 1.69 1.90 1awwA33 LYS 9 HD3 0.11 -0.04 0.03 -0.04 1.68 1.73 1awwA33 LYS 9 HE2 0.31 -0.04 0.01 -0.04 2.99 3.23 1awwA33 LYS 9 HE3 0.18 0.01 -0.02 -0.04 2.99 3.12 1awwA33 LYS 10 H -0.20 0.14 0.17 -0.55 8.42 7.97 1awwA33 LYS 10 HA -0.46 0.36 0.75 -0.75 4.32 4.22 1awwA33 LYS 10 HB2 -0.31 -0.06 -0.45 -0.04 1.87 1.01 1awwA33 LYS 10 HB3 -0.18 -0.06 0.08 -0.04 1.79 1.59 1awwA33 LYS 10 HG2 -0.34 -0.01 0.19 -0.04 1.46 1.27 1awwA33 LYS 10 HG3 -0.74 0.15 0.21 -0.04 1.46 1.04 1awwA33 LYS 10 HD2 -0.13 0.00 -0.03 -0.04 1.69 1.49 1awwA33 LYS 10 HD3 -0.12 -0.04 0.02 -0.04 1.68 1.50 1awwA33 LYS 10 HE2 -0.09 -0.01 -0.00 -0.04 2.99 2.85 1awwA33 LYS 10 HE3 -0.19 0.00 -0.03 -0.04 2.99 2.73 1awwA33 VAL 11 H -0.03 0.56 0.30 -0.55 8.24 8.52 1awwA33 VAL 11 HA 0.07 0.02 0.75 -0.75 4.13 4.22 1awwA33 VAL 11 HB 0.37 0.18 0.06 -0.04 2.12 2.69 1awwA33 VAL 11 HG13 0.10 -0.05 -0.22 -0.04 0.97 0.75 1awwA33 VAL 11 HG23 0.33 -0.09 -0.28 -0.04 0.95 0.87 1awwA33 VAL 12 H 0.10 0.25 -0.46 -0.55 8.24 7.57 1awwA33 VAL 12 HA -0.03 0.12 0.84 -0.75 4.13 4.31 1awwA33 VAL 12 HB 0.02 0.15 -0.10 -0.04 2.12 2.14 1awwA33 VAL 12 HG13 -0.02 -0.03 -0.13 -0.04 0.97 0.76 1awwA33 VAL 12 HG23 -0.03 0.00 -0.14 -0.04 0.95 0.74 1awwA33 ALA 13 H -0.00 0.46 0.16 -0.55 8.40 8.47 1awwA33 ALA 13 HA 0.20 0.16 0.94 -0.75 4.34 4.89 1awwA33 ALA 13 HB3 0.22 -0.09 -0.16 -0.04 1.41 1.34 1awwA33 LEU 14 H 0.03 0.62 0.46 -0.55 8.37 8.94 1awwA33 LEU 14 HA -0.32 0.08 0.89 -0.75 4.35 4.25 1awwA33 LEU 14 HB2 -0.25 0.05 0.20 -0.04 1.64 1.61 1awwA33 LEU 14 HB3 -0.75 -0.08 0.04 -0.04 1.64 0.81 1awwA33 LEU 14 HG -0.09 -0.05 -0.34 -0.04 1.64 1.12 1awwA33 LEU 14 HD13 -0.11 0.00 -0.20 -0.04 0.93 0.59 1awwA33 LEU 14 HD23 -0.16 -0.01 -0.13 -0.04 0.89 0.55 1awwA33 TYR 15 H 0.14 0.17 0.27 -0.55 8.29 8.32 1awwA33 TYR 15 HA 0.09 0.12 0.70 -0.75 4.56 4.73 1awwA33 TYR 15 HB2 0.26 -0.01 -0.00 -0.04 3.06 3.26 1awwA33 TYR 15 HB3 0.18 -0.03 0.10 -0.04 2.98 3.20 1awwA33 TYR 15 HD2 -0.28 -0.05 0.01 -0.04 7.15 6.79 1awwA33 TYR 15 HE2 -0.14 -0.01 -0.03 -0.04 6.85 6.63 1awwA33 ASP 16 H 0.31 0.11 0.06 -0.55 8.40 8.34 1awwA33 ASP 16 HA 0.21 0.04 0.32 -0.75 4.63 4.44 1awwA33 ASP 16 HB2 0.17 0.00 0.09 -0.04 2.71 2.93 1awwA33 ASP 16 HB3 0.12 0.02 -0.04 -0.04 2.70 2.76 1awwA33 TYR 17 H 0.18 0.23 -0.20 -0.55 8.29 7.94 1awwA33 TYR 17 HA 0.02 0.06 0.46 -0.75 4.56 4.34 1awwA33 TYR 17 HB2 -0.16 0.17 -0.22 -0.04 3.06 2.81 1awwA33 TYR 17 HB3 -0.03 -0.06 -0.01 -0.04 2.98 2.84 1awwA33 TYR 17 HD2 -0.05 0.04 0.07 -0.04 7.15 7.17 1awwA33 TYR 17 HE2 0.15 -0.07 -0.00 -0.04 6.85 6.89 1awwA33 MET 18 H -0.15 0.09 0.06 -0.55 8.47 7.92 1awwA33 MET 18 HA -0.07 0.06 0.52 -0.75 4.52 4.28 1awwA33 MET 18 HB2 -0.11 -0.05 0.10 -0.04 2.15 2.05 1awwA33 MET 18 HB3 -0.09 0.15 0.03 -0.04 2.03 2.08 1awwA33 MET 18 HG2 -0.01 0.04 0.03 -0.04 2.63 2.65 1awwA33 MET 18 HG3 -0.00 -0.10 -0.05 -0.04 2.56 2.37 1awwA33 MET 18 HE3 0.01 -0.02 -0.02 -0.04 2.10 2.03 1awwA33 PRO 19 HA -0.17 -0.06 0.24 -0.51 4.44 3.94 1awwA33 PRO 19 HB2 -0.06 0.05 -0.25 -0.04 2.28 1.98 1awwA33 PRO 19 HB3 -0.03 0.27 -0.09 -0.04 2.02 2.12 1awwA33 PRO 19 HG2 -0.03 0.06 -0.04 -0.04 2.03 1.98 1awwA33 PRO 19 HG3 -0.01 0.03 -0.08 -0.04 2.03 1.94 1awwA33 PRO 19 HD2 -0.05 0.11 0.13 -0.04 3.68 3.83 1awwA33 PRO 19 HD3 -0.03 0.09 0.09 -0.04 3.65 3.76 1awwA33 MET 20 H -0.15 -0.13 0.10 -0.55 8.47 7.74 1awwA33 MET 20 HA -0.11 0.26 0.80 -0.75 4.52 4.72 1awwA33 MET 20 HB2 -0.15 -0.23 0.22 -0.04 2.15 1.95 1awwA33 MET 20 HB3 -0.11 0.06 0.04 -0.04 2.03 1.99 1awwA33 MET 20 HG2 -0.18 0.17 -0.21 -0.04 2.63 2.36 1awwA33 MET 20 HG3 -0.22 -0.05 -0.02 -0.04 2.56 2.23 1awwA33 MET 20 HE3 -0.07 0.02 -0.02 -0.04 2.10 1.99 1awwA33 ASN 21 H -0.12 -0.09 0.15 -0.55 8.53 7.93 1awwA33 ASN 21 HA -0.06 0.25 0.73 -0.75 4.76 4.92 1awwA33 ASN 21 HB2 -0.09 0.05 0.08 -0.04 2.88 2.88 1awwA33 ASN 21 HB3 -0.11 -0.22 0.24 -0.04 2.79 2.66 1awwA33 ASN 21 HD21 -0.05 0.01 0.01 -0.04 7.03 6.96 1awwA33 ASN 21 HD22 -0.05 0.03 -0.02 -0.04 7.74 7.66 1awwA33 ALA 22 H -0.09 -0.09 0.16 -0.55 8.40 7.84 1awwA33 ALA 22 HA -0.03 0.17 0.37 -0.75 4.34 4.09 1awwA33 ALA 22 HB3 -0.03 0.03 -0.11 -0.04 1.41 1.26 1awwA33 ASN 23 H -0.08 -0.19 0.18 -0.55 8.53 7.89 1awwA33 ASN 23 HA 0.08 0.32 0.92 -0.75 4.76 5.32 1awwA33 ASN 23 HB2 -0.26 -0.19 0.18 -0.04 2.88 2.57 1awwA33 ASN 23 HB3 -0.58 0.03 -0.03 -0.04 2.79 2.17 1awwA33 ASN 23 HD21 -0.05 0.04 -0.03 -0.04 7.03 6.94 1awwA33 ASN 23 HD22 -0.29 -0.00 -0.04 -0.04 7.74 7.36 1awwA33 ASP 24 H -0.12 -0.12 0.21 -0.55 8.40 7.82 1awwA33 ASP 24 HA 0.21 -0.01 0.49 -0.75 4.63 4.57 1awwA33 ASP 24 HB2 -0.09 -0.33 0.21 -0.04 2.71 2.46 1awwA33 ASP 24 HB3 0.10 0.26 -0.10 -0.04 2.70 2.92 1awwA33 LEU 25 H 0.23 0.39 0.30 -0.55 8.37 8.74 1awwA33 LEU 25 HA 0.07 0.18 0.65 -0.75 4.35 4.49 1awwA33 LEU 25 HB2 0.08 -0.19 -0.09 -0.04 1.64 1.40 1awwA33 LEU 25 HB3 -0.00 0.04 -0.16 -0.04 1.64 1.48 1awwA33 LEU 25 HG 0.01 -0.01 -0.20 -0.04 1.64 1.41 1awwA33 LEU 25 HD13 0.05 0.05 -0.30 -0.04 0.93 0.69 1awwA33 LEU 25 HD23 -0.10 -0.03 -0.37 -0.04 0.89 0.34 1awwA33 GLN 26 H 0.04 0.12 0.05 -0.55 8.47 8.14 1awwA33 GLN 26 HA 0.04 0.07 0.43 -0.75 4.36 4.14 1awwA33 GLN 26 HB2 0.04 -0.00 0.15 -0.04 2.15 2.30 1awwA33 GLN 26 HB3 0.08 -0.07 0.20 -0.04 2.02 2.19 1awwA33 GLN 26 HG2 0.08 0.12 -0.06 -0.04 2.40 2.50 1awwA33 GLN 26 HG3 0.03 -0.03 0.05 -0.04 2.39 2.40 1awwA33 GLN 26 HE21 0.03 0.00 0.00 -0.04 6.97 6.96 1awwA33 GLN 26 HE22 0.03 -0.01 0.01 -0.04 7.69 7.68 1awwA33 LEU 27 H 0.14 0.56 0.41 -0.55 8.37 8.94 1awwA33 LEU 27 HA -0.01 0.03 0.35 -0.75 4.35 3.97 1awwA33 LEU 27 HB2 0.24 0.14 0.21 -0.04 1.64 2.19 1awwA33 LEU 27 HB3 0.18 0.04 0.16 -0.04 1.64 1.97 1awwA33 LEU 27 HG -0.28 -0.02 -0.17 -0.04 1.64 1.12 1awwA33 LEU 27 HD13 -0.01 -0.00 0.10 -0.04 0.93 0.98 1awwA33 LEU 27 HD23 -0.09 -0.03 -0.09 -0.04 0.89 0.63 1awwA33 ARG 28 H 0.34 0.25 0.14 -0.55 8.46 8.63 1awwA33 ARG 28 HA 0.17 -0.04 0.33 -0.75 4.34 4.05 1awwA33 ARG 28 HB2 0.22 0.12 -0.66 -0.04 1.90 1.54 1awwA33 ARG 28 HB3 0.14 -0.08 -0.17 -0.04 1.80 1.65 1awwA33 ARG 28 HG2 0.10 -0.12 0.11 -0.04 1.67 1.73 1awwA33 ARG 28 HG3 0.11 0.10 0.06 -0.04 1.67 1.90 1awwA33 ARG 28 HD2 0.08 0.01 -0.04 -0.04 3.22 3.23 1awwA33 ARG 28 HD3 0.06 0.02 -0.03 -0.04 3.22 3.23 1awwA33 LYS 29 H 0.09 0.18 -0.02 -0.55 8.42 8.12 1awwA33 LYS 29 HA 0.01 0.21 0.42 -0.75 4.32 4.21 1awwA33 LYS 29 HB2 0.09 -0.11 -0.21 -0.04 1.87 1.59 1awwA33 LYS 29 HB3 0.05 -0.03 0.09 -0.04 1.79 1.86 1awwA33 LYS 29 HG2 -0.02 -0.02 -0.21 -0.04 1.46 1.16 1awwA33 LYS 29 HG3 -0.12 0.36 -0.04 -0.04 1.46 1.62 1awwA33 LYS 29 HD2 0.05 -0.07 0.00 -0.04 1.69 1.64 1awwA33 LYS 29 HD3 0.01 0.00 0.01 -0.04 1.68 1.67 1awwA33 LYS 29 HE2 0.10 0.27 0.17 -0.04 2.99 3.50 1awwA33 LYS 29 HE3 0.19 -0.19 0.06 -0.04 2.99 3.00 1awwA33 GLY 30 H -0.02 0.65 0.05 -0.55 8.43 8.56 1awwA33 GLY 30 HA2 -0.04 0.04 0.42 -0.51 4.01 3.92 1awwA33 GLY 30 HA3 -0.02 0.11 0.69 -0.51 4.01 4.29 1awwA33 ASP 31 H 0.01 -0.03 -0.79 -0.55 8.40 7.03 1awwA33 ASP 31 HA -0.10 0.09 0.36 -0.75 4.63 4.23 1awwA33 ASP 31 HB2 0.02 -0.02 -0.11 -0.04 2.71 2.56 1awwA33 ASP 31 HB3 -0.06 -0.01 -0.22 -0.04 2.70 2.37 1awwA33 GLU 32 H -0.38 0.17 0.19 -0.55 8.60 8.04 1awwA33 GLU 32 HA -0.37 0.09 0.79 -0.75 4.29 4.05 1awwA33 GLU 32 HB2 -0.11 -0.06 0.05 -0.04 2.09 1.93 1awwA33 GLU 32 HB3 -0.09 0.15 0.15 -0.04 1.99 2.16 1awwA33 GLU 32 HG2 -0.09 0.09 -0.28 -0.04 2.34 2.02 1awwA33 GLU 32 HG3 -0.11 -0.06 -0.37 -0.04 2.34 1.76 1awwA33 TYR 33 H 0.05 0.66 0.25 -0.55 8.29 8.70 1awwA33 TYR 33 HA 0.24 0.14 0.83 -0.75 4.56 5.01 1awwA33 TYR 33 HB2 0.17 -0.06 -0.22 -0.04 3.06 2.91 1awwA33 TYR 33 HB3 0.17 0.21 -0.08 -0.04 2.98 3.25 1awwA33 TYR 33 HD2 0.13 -0.02 -0.26 -0.04 7.15 6.96 1awwA33 TYR 33 HE2 0.10 0.05 -0.25 -0.04 6.85 6.71 1awwA33 PHE 34 H 0.46 0.75 0.26 -0.55 8.34 9.25 1awwA33 PHE 34 HA 0.05 0.16 0.60 -0.75 4.62 4.68 1awwA33 PHE 34 HB2 0.06 0.05 0.11 -0.04 3.15 3.33 1awwA33 PHE 34 HB3 0.02 0.03 -0.04 -0.04 3.06 3.03 1awwA33 PHE 34 HD2 0.03 -0.11 -0.29 -0.04 7.28 6.87 1awwA33 PHE 34 HE2 0.00 -0.04 -0.03 -0.04 7.38 7.27 1awwA33 PHE 34 HZ 0.00 -0.04 0.00 -0.04 7.32 7.24 1awwA33 ILE 35 H -0.09 -0.05 -0.09 -0.55 8.25 7.47 1awwA33 ILE 35 HA -0.04 0.00 0.57 -0.75 4.18 3.96 1awwA33 ILE 35 HB -0.22 -0.09 -0.24 -0.04 1.89 1.29 1awwA33 ILE 35 HG12 -0.09 -0.14 -0.25 -0.04 1.49 0.97 1awwA33 ILE 35 HG13 -0.39 0.12 -0.16 -0.04 1.21 0.74 1awwA33 ILE 35 HG23 -0.54 0.02 -0.24 -0.04 0.93 0.13 1awwA33 ILE 35 HD13 0.03 0.02 -0.25 -0.04 0.88 0.64 1awwA33 LEU 36 H -0.06 0.18 0.23 -0.55 8.37 8.17 1awwA33 LEU 36 HA -0.03 0.20 0.86 -0.75 4.35 4.63 1awwA33 LEU 36 HB2 -0.00 -0.04 0.08 -0.04 1.64 1.64 1awwA33 LEU 36 HB3 -0.01 0.06 0.25 -0.04 1.64 1.91 1awwA33 LEU 36 HG -0.06 -0.09 0.00 -0.04 1.64 1.45 1awwA33 LEU 36 HD13 -0.03 -0.02 -0.09 -0.04 0.93 0.75 1awwA33 LEU 36 HD23 -0.04 -0.03 -0.03 -0.04 0.89 0.75 1awwA33 GLU 37 H -0.13 0.08 0.19 -0.55 8.60 8.19 1awwA33 GLU 37 HA -0.14 0.18 0.39 -0.75 4.29 3.97 1awwA33 GLU 37 HB2 -0.06 -0.00 -0.22 -0.04 2.09 1.77 1awwA33 GLU 37 HB3 -0.04 -0.20 0.08 -0.04 1.99 1.79 1awwA33 GLU 37 HG2 -0.06 0.02 0.18 -0.04 2.34 2.44 1awwA33 GLU 37 HG3 -0.04 0.18 -0.07 -0.04 2.34 2.36 1awwA33 GLU 38 H -0.04 0.25 -0.04 -0.55 8.60 8.22 1awwA33 GLU 38 HA -0.06 0.08 0.91 -0.75 4.29 4.47 1awwA33 GLU 38 HB2 0.34 0.16 0.06 -0.04 2.09 2.60 1awwA33 GLU 38 HB3 -0.31 0.01 -0.19 -0.04 1.99 1.45 1awwA33 GLU 38 HG2 -0.03 -0.07 -0.13 -0.04 2.34 2.07 1awwA33 GLU 38 HG3 0.10 -0.01 -0.49 -0.04 2.34 1.89 1awwA33 SER 39 H 0.05 0.04 -0.28 -0.55 8.46 7.73 1awwA33 SER 39 HA 0.12 0.03 0.22 -0.75 4.49 4.11 1awwA33 SER 39 HB2 0.36 0.17 -1.08 -0.04 3.95 3.36 1awwA33 SER 39 HB3 0.31 -0.11 0.06 -0.04 3.93 4.16 1awwA33 ASN 40 H 0.23 0.57 0.41 -0.55 8.53 9.18 1awwA33 ASN 40 HA 0.10 0.12 0.63 -0.75 4.76 4.85 1awwA33 ASN 40 HB2 0.16 -0.12 0.03 -0.04 2.88 2.90 1awwA33 ASN 40 HB3 0.10 0.01 0.01 -0.04 2.79 2.87 1awwA33 ASN 40 HD21 0.14 -0.12 -0.26 -0.04 7.03 6.75 1awwA33 ASN 40 HD22 0.09 0.01 -0.09 -0.04 7.74 7.70 1awwA33 LEU 41 H 0.19 -0.02 0.17 -0.55 8.37 8.18 1awwA33 LEU 41 HA 0.16 0.10 0.58 -0.75 4.35 4.44 1awwA33 LEU 41 HB2 0.07 -0.02 0.03 -0.04 1.64 1.69 1awwA33 LEU 41 HB3 0.08 0.05 0.12 -0.04 1.64 1.85 1awwA33 LEU 41 HG 0.11 -0.15 -0.23 -0.04 1.64 1.33 1awwA33 LEU 41 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.93 1awwA33 LEU 41 HD23 0.07 0.00 -0.15 -0.04 0.89 0.76 1awwA33 PRO 42 HA -0.14 0.07 0.48 -0.51 4.44 4.34 1awwA33 PRO 42 HB2 -0.07 -0.05 0.18 -0.04 2.28 2.30 1awwA33 PRO 42 HB3 -0.09 0.06 0.15 -0.04 2.02 2.09 1awwA33 PRO 42 HG2 0.25 0.01 0.15 -0.04 2.03 2.40 1awwA33 PRO 42 HG3 0.09 0.09 0.12 -0.04 2.03 2.29 1awwA33 PRO 42 HD2 0.16 -0.04 0.26 -0.04 3.68 4.02 1awwA33 PRO 42 HD3 0.09 0.17 0.18 -0.04 3.65 4.05 1awwA33 TRP 43 H 0.36 0.03 0.09 -0.55 7.97 7.91 1awwA33 TRP 43 HA -0.13 0.04 0.32 -0.75 4.62 4.10 1awwA33 TRP 43 HB2 0.17 -0.01 0.02 -0.04 3.23 3.37 1awwA33 TRP 43 HB3 0.22 -0.02 -0.03 -0.04 3.23 3.36 1awwA33 TRP 43 HD1 0.02 -0.01 0.07 -0.04 7.22 7.26 1awwA33 TRP 43 HE1 -0.03 0.04 0.00 -0.04 10.20 10.17 1awwA33 TRP 43 HE3 -0.08 -0.06 -0.39 -0.04 7.59 7.01 1awwA33 TRP 43 HZ2 -0.06 0.03 -0.01 -0.04 7.44 7.36 1awwA33 TRP 43 HZ3 -0.98 0.10 -0.02 -0.04 7.13 6.19 1awwA33 TRP 43 HH2 -0.36 0.05 -0.00 -0.04 7.19 6.83 1awwA33 TRP 44 H 0.44 -0.09 0.11 -0.55 7.97 7.89 1awwA33 TRP 44 HA 0.06 0.07 0.56 -0.75 4.62 4.56 1awwA33 TRP 44 HB2 0.05 0.03 0.14 -0.04 3.23 3.41 1awwA33 TRP 44 HB3 0.01 -0.13 0.11 -0.04 3.23 3.18 1awwA33 TRP 44 HD1 0.04 0.28 -0.13 -0.04 7.22 7.37 1awwA33 TRP 44 HE1 -0.00 0.06 0.01 -0.04 10.20 10.22 1awwA33 TRP 44 HE3 0.02 -0.11 -0.16 -0.04 7.59 7.30 1awwA33 TRP 44 HZ2 -0.01 0.01 0.00 -0.04 7.44 7.39 1awwA33 TRP 44 HZ3 0.03 -0.01 -0.17 -0.04 7.13 6.95 1awwA33 TRP 44 HH2 -0.00 0.04 -0.11 -0.04 7.19 7.07 1awwA33 ARG 45 H 0.09 0.39 -0.07 -0.55 8.46 8.32 1awwA33 ARG 45 HA -0.30 0.53 0.89 -0.75 4.34 4.71 1awwA33 ARG 45 HB2 -0.08 -0.25 -0.15 -0.04 1.90 1.38 1awwA33 ARG 45 HB3 -0.11 0.03 0.16 -0.04 1.80 1.84 1awwA33 ARG 45 HG2 -0.65 0.17 0.04 -0.04 1.67 1.19 1awwA33 ARG 45 HG3 -0.31 -0.06 -0.22 -0.04 1.67 1.03 1awwA33 ARG 45 HD2 -0.07 0.02 -0.05 -0.04 3.22 3.08 1awwA33 ARG 45 HD3 -0.07 -0.03 -0.05 -0.04 3.22 3.03 1awwA33 ALA 46 H 0.07 0.15 -0.04 -0.55 8.40 8.03 1awwA33 ALA 46 HA 0.06 0.14 1.09 -0.75 4.34 4.87 1awwA33 ALA 46 HB3 0.17 -0.03 -0.14 -0.04 1.41 1.37 1awwA33 ARG 47 H 0.16 0.50 0.32 -0.55 8.46 8.88 1awwA33 ARG 47 HA 0.07 0.25 1.03 -0.75 4.34 4.94 1awwA33 ARG 47 HB2 0.08 -0.03 0.05 -0.04 1.90 1.96 1awwA33 ARG 47 HB3 0.04 0.01 -0.07 -0.04 1.80 1.74 1awwA33 ARG 47 HG2 0.02 -0.03 -0.72 -0.04 1.67 0.90 1awwA33 ARG 47 HG3 0.04 -0.13 -0.41 -0.04 1.67 1.13 1awwA33 ARG 47 HD2 0.03 0.01 -0.12 -0.04 3.22 3.09 1awwA33 ARG 47 HD3 0.02 0.02 -0.12 -0.04 3.22 3.10 1awwA33 ASP 48 H 0.11 0.32 0.19 -0.55 8.40 8.47 1awwA33 ASP 48 HA 0.43 0.23 0.84 -0.75 4.63 5.37 1awwA33 ASP 48 HB2 0.31 -0.03 0.19 -0.04 2.71 3.14 1awwA33 ASP 48 HB3 0.27 0.09 -0.07 -0.04 2.70 2.95 1awwA33 LYS 49 H 0.13 0.22 0.17 -0.55 8.42 8.39 1awwA33 LYS 49 HA -0.02 0.15 0.50 -0.75 4.32 4.20 1awwA33 LYS 49 HB2 0.05 -0.00 0.11 -0.04 1.87 1.98 1awwA33 LYS 49 HB3 0.01 0.04 0.13 -0.04 1.79 1.93 1awwA33 LYS 49 HG2 0.05 -0.02 0.09 -0.04 1.46 1.54 1awwA33 LYS 49 HG3 0.02 0.02 0.07 -0.04 1.46 1.52 1awwA33 LYS 49 HD2 -0.02 0.02 0.04 -0.04 1.69 1.68 1awwA33 LYS 49 HD3 0.03 0.03 -0.02 -0.04 1.68 1.69 1awwA33 LYS 49 HE2 0.01 -0.01 0.04 -0.04 2.99 2.98 1awwA33 LYS 49 HE3 -0.00 0.01 0.02 -0.04 2.99 2.98 1awwA33 ASN 50 H 0.06 -0.00 -0.36 -0.55 8.53 7.68 1awwA33 ASN 50 HA 0.01 0.19 0.55 -0.75 4.76 4.75 1awwA33 ASN 50 HB2 0.05 -0.07 0.02 -0.04 2.88 2.84 1awwA33 ASN 50 HB3 0.03 0.07 0.12 -0.04 2.79 2.96 1awwA33 ASN 50 HD21 0.06 0.00 0.02 -0.04 7.03 7.06 1awwA33 ASN 50 HD22 0.06 0.04 0.00 -0.04 7.74 7.79 1awwA33 GLY 51 H -0.01 0.22 -0.62 -0.55 8.43 7.49 1awwA33 GLY 51 HA2 -0.03 0.04 0.22 -0.51 4.01 3.73 1awwA33 GLY 51 HA3 -0.02 0.07 0.34 -0.51 4.01 3.89 1awwA33 GLN 52 H 0.03 -0.09 -0.39 -0.55 8.47 7.47 1awwA33 GLN 52 HA 0.02 0.22 0.86 -0.75 4.36 4.71 1awwA33 GLN 52 HB2 0.03 -0.16 -0.08 -0.04 2.15 1.90 1awwA33 GLN 52 HB3 0.03 0.07 -0.09 -0.04 2.02 1.99 1awwA33 GLN 52 HG2 0.02 0.02 0.01 -0.04 2.40 2.41 1awwA33 GLN 52 HG3 0.02 0.19 -0.28 -0.04 2.39 2.28 1awwA33 GLN 52 HE21 0.03 -0.03 -0.03 -0.04 6.97 6.89 1awwA33 GLN 52 HE22 0.02 -0.02 -0.01 -0.04 7.69 7.64 1awwA33 GLU 53 H 0.02 0.19 0.13 -0.55 8.60 8.40 1awwA33 GLU 53 HA 0.03 0.15 0.71 -0.75 4.29 4.43 1awwA33 GLU 53 HB2 -0.02 0.04 -0.11 -0.04 2.09 1.96 1awwA33 GLU 53 HB3 0.01 -0.01 -0.12 -0.04 1.99 1.83 1awwA33 GLU 53 HG2 0.02 -0.02 0.09 -0.04 2.34 2.38 1awwA33 GLU 53 HG3 0.03 0.05 -0.01 -0.04 2.34 2.36 1awwA33 GLY 54 H 0.01 0.44 0.10 -0.55 8.43 8.44 1awwA33 GLY 54 HA2 0.17 0.26 0.54 -0.51 4.01 4.47 1awwA33 GLY 54 HA3 0.13 -0.06 0.13 -0.51 4.01 3.70 1awwA33 TYR 55 H 0.35 -0.03 0.21 -0.55 8.29 8.26 1awwA33 TYR 55 HA 0.19 0.46 0.96 -0.75 4.56 5.42 1awwA33 TYR 55 HB2 0.00 -0.15 0.05 -0.04 3.06 2.92 1awwA33 TYR 55 HB3 0.20 -0.05 -0.02 -0.04 2.98 3.07 1awwA33 TYR 55 HD2 0.07 0.01 -0.33 -0.04 7.15 6.86 1awwA33 TYR 55 HE2 0.02 0.02 -0.09 -0.04 6.85 6.76 1awwA33 ILE 56 H 0.35 0.11 0.05 -0.55 8.25 8.20 1awwA33 ILE 56 HA 0.07 0.27 0.85 -0.75 4.18 4.61 1awwA33 ILE 56 HB 0.34 -0.03 -0.03 -0.04 1.89 2.14 1awwA33 ILE 56 HG12 0.20 -0.21 -0.26 -0.04 1.49 1.17 1awwA33 ILE 56 HG13 0.13 0.06 -0.25 -0.04 1.21 1.11 1awwA33 ILE 56 HG23 -0.02 0.06 -0.18 -0.04 0.93 0.74 1awwA33 ILE 56 HD13 -0.06 0.02 -0.46 -0.04 0.88 0.34 1awwA33 PRO 57 HA -1.09 0.06 0.36 -0.51 4.44 3.25 1awwA33 PRO 57 HB2 -0.46 -0.21 0.11 -0.04 2.28 1.67 1awwA33 PRO 57 HB3 -1.56 0.07 0.10 -0.04 2.02 0.58 1awwA33 PRO 57 HG2 -1.04 0.05 0.11 -0.04 2.03 1.11 1awwA33 PRO 57 HG3 -1.57 0.08 0.07 -0.04 2.03 0.58 1awwA33 PRO 57 HD2 -0.35 0.14 0.19 -0.04 3.68 3.62 1awwA33 PRO 57 HD3 -0.17 0.20 0.15 -0.04 3.65 3.79 1awwA33 SER 58 H -0.76 0.65 0.33 -0.55 8.46 8.13 1awwA33 SER 58 HA -2.00 0.05 0.36 -0.75 4.49 2.14 1awwA33 SER 58 HB2 -0.24 -0.05 0.14 -0.04 3.95 3.76 1awwA33 SER 58 HB3 -0.49 0.27 0.29 -0.04 3.93 3.97 1awwA33 ASN 59 H -0.43 -0.11 -0.50 -0.55 8.53 6.95 1awwA33 ASN 59 HA -0.19 0.23 0.73 -0.75 4.76 4.77 1awwA33 ASN 59 HB2 -0.17 0.04 0.01 -0.04 2.88 2.72 1awwA33 ASN 59 HB3 -0.20 -0.01 0.01 -0.04 2.79 2.54 1awwA33 ASN 59 HD21 -0.22 -0.02 -0.05 -0.04 7.03 6.70 1awwA33 ASN 59 HD22 -0.39 0.06 -0.28 -0.04 7.74 7.09 1awwA33 TYR 60 H -0.09 -0.03 -0.06 -0.55 8.29 7.56 1awwA33 TYR 60 HA 0.00 0.01 0.37 -0.75 4.56 4.20 1awwA33 TYR 60 HB2 -0.35 0.03 0.15 -0.04 3.06 2.86 1awwA33 TYR 60 HB3 -0.11 -0.01 0.06 -0.04 2.98 2.87 1awwA33 TYR 60 HD2 -0.13 -0.07 0.02 -0.04 7.15 6.93 1awwA33 TYR 60 HE2 -0.03 0.02 -0.03 -0.04 6.85 6.77 1awwA33 VAL 61 H -0.21 0.17 -0.71 -0.55 8.24 6.94 1awwA33 VAL 61 HA 0.04 0.08 0.85 -0.75 4.13 4.35 1awwA33 VAL 61 HB 0.23 0.11 0.05 -0.04 2.12 2.48 1awwA33 VAL 61 HG13 0.13 -0.06 -0.20 -0.04 0.97 0.80 1awwA33 VAL 61 HG23 -0.33 0.03 -0.20 -0.04 0.95 0.41 1awwA33 THR 62 H 0.09 0.23 0.02 -0.55 8.28 8.08 1awwA33 THR 62 HA 0.10 0.24 0.77 -0.75 4.39 4.74 1awwA33 THR 62 HB -0.00 0.09 -0.20 -0.04 4.32 4.17 1awwA33 THR 62 HG23 0.01 0.06 -0.07 -0.04 1.22 1.18 1awwA33 GLU 63 H 0.04 0.13 0.18 -0.55 8.60 8.41 1awwA33 GLU 63 HA 0.04 0.17 0.75 -0.75 4.29 4.50 1awwA33 GLU 63 HB2 0.02 -0.06 0.16 -0.04 2.09 2.17 1awwA33 GLU 63 HB3 0.00 0.10 0.09 -0.04 1.99 2.13 1awwA33 GLU 63 HG2 -0.03 0.12 0.00 -0.04 2.34 2.40 1awwA33 GLU 63 HG3 -0.02 -0.00 0.15 -0.04 2.34 2.43 1awwA33 ALA 64 H -0.03 0.29 -0.20 -0.55 8.40 7.91 1awwA33 ALA 64 HA -0.03 0.03 -0.12 -0.75 4.34 3.47 1awwA33 ALA 64 HB3 -0.10 -0.05 0.01 -0.04 1.41 1.23 1awwA33 GLU 65 H -0.04 0.01 0.07 -0.55 8.60 8.10 1awwA33 GLU 65 HA -0.02 0.05 0.42 -0.75 4.29 3.98 1awwA33 GLU 65 HB2 -0.02 -0.04 0.13 -0.04 2.09 2.12 1awwA33 GLU 65 HB3 -0.01 -0.00 -0.04 -0.04 1.99 1.89 1awwA33 GLU 65 HG2 -0.02 0.05 0.03 -0.04 2.34 2.36 1awwA33 GLU 65 HG3 -0.02 0.00 0.03 -0.04 2.34 2.32 1awwA33 ASP 66 H -0.02 0.03 0.12 -0.55 8.40 7.99 1awwA33 ASP 66 HA -0.01 -0.01 0.32 -0.75 4.63 4.17 1awwA33 ASP 66 HB2 -0.01 -0.08 -0.30 -0.04 2.71 2.28 1awwA33 ASP 66 HB3 -0.02 0.14 -0.07 -0.04 2.70 2.71 1awwA33 SER 67 H -0.01 0.11 0.04 -0.55 8.46 8.05 1awwA33 SER 67 HA -0.02 0.27 0.61 -0.75 4.49 4.60 1awwA33 SER 67 HB2 -0.01 0.01 -0.07 -0.04 3.95 3.83 1awwA33 SER 67 HB3 -0.01 -0.02 0.08 -0.04 3.93 3.94