============================================================================= 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. TRP 11 1.040 6.162 -0.880 1.341 -99.200 -91.000 TRP6 11 1.020 3.918 -1.367 0.802 -99.200 -91.000 PHE 28 1.000 -8.892 3.457 4.633 -99.200 -91.000 TRP 31 1.040 -6.168 -1.724 7.123 -99.200 -91.000 TRP6 31 1.020 -5.532 -0.274 5.374 -99.200 -91.000 HIS 49 0.900 3.986 1.672 0.866 -99.200 -91.000 TYR 50 0.840 -4.023 4.078 0.452 -99.200 -91.000 TYR 53 0.840 5.829 6.680 0.566 -99.200 -91.000 PHE 54 1.000 -0.856 5.109 -2.850 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1x41A5 GLY 1 HA2 0.01 -0.07 0.14 -0.51 4.01 3.58 1x41A5 GLY 1 HA3 0.01 -0.11 0.23 -0.51 4.01 3.63 1x41A5 SER 2 H 0.01 0.01 0.08 -0.55 8.46 8.01 1x41A5 SER 2 HA 0.00 0.02 0.35 -0.75 4.49 4.11 1x41A5 SER 2 HB2 0.00 -0.03 0.15 -0.04 3.95 4.03 1x41A5 SER 2 HB3 0.00 0.03 -0.01 -0.04 3.93 3.92 1x41A5 SER 3 H 0.00 0.18 0.23 -0.55 8.46 8.33 1x41A5 SER 3 HA 0.01 0.17 0.56 -0.75 4.49 4.47 1x41A5 SER 3 HB2 0.01 -0.04 -0.04 -0.04 3.95 3.83 1x41A5 SER 3 HB3 0.01 -0.15 0.08 -0.04 3.93 3.82 1x41A5 GLY 4 H 0.01 0.19 -0.01 -0.55 8.43 8.07 1x41A5 GLY 4 HA2 -0.00 0.13 0.78 -0.51 4.01 4.41 1x41A5 GLY 4 HA3 -0.00 0.09 0.33 -0.51 4.01 3.92 1x41A5 SER 5 H 0.00 0.15 -0.00 -0.55 8.46 8.06 1x41A5 SER 5 HA 0.01 0.04 0.36 -0.75 4.49 4.14 1x41A5 SER 5 HB2 0.01 -0.02 0.13 -0.04 3.95 4.03 1x41A5 SER 5 HB3 0.01 0.02 -0.02 -0.04 3.93 3.89 1x41A5 SER 6 H 0.00 0.02 -0.17 -0.55 8.46 7.77 1x41A5 SER 6 HA 0.01 0.01 0.60 -0.75 4.49 4.36 1x41A5 SER 6 HB2 0.00 0.01 0.06 -0.04 3.95 3.99 1x41A5 SER 6 HB3 0.01 0.04 -0.03 -0.04 3.93 3.91 1x41A5 GLY 7 H 0.01 0.02 0.13 -0.55 8.43 8.05 1x41A5 GLY 7 HA2 -0.01 0.18 0.43 -0.51 4.01 4.10 1x41A5 GLY 7 HA3 0.02 -0.20 0.40 -0.51 4.01 3.72 1x41A5 ASP 8 H 0.05 0.03 -0.02 -0.55 8.40 7.91 1x41A5 ASP 8 HA -0.01 0.31 0.85 -0.75 4.63 5.03 1x41A5 ASP 8 HB2 0.13 -0.13 0.03 -0.04 2.71 2.70 1x41A5 ASP 8 HB3 0.06 -0.08 0.09 -0.04 2.70 2.73 1x41A5 PRO 9 HA 0.05 0.12 0.41 -0.51 4.44 4.50 1x41A5 PRO 9 HB2 0.06 0.04 0.01 -0.04 2.28 2.35 1x41A5 PRO 9 HB3 0.04 0.04 0.10 -0.04 2.02 2.17 1x41A5 PRO 9 HG2 0.09 0.01 0.04 -0.04 2.03 2.14 1x41A5 PRO 9 HG3 0.06 0.08 0.07 -0.04 2.03 2.20 1x41A5 PRO 9 HD2 0.08 0.05 0.23 -0.04 3.68 4.01 1x41A5 PRO 9 HD3 0.05 0.24 0.19 -0.04 3.65 4.09 1x41A5 SER 10 H 0.15 -0.06 -0.27 -0.55 8.46 7.74 1x41A5 SER 10 HA 0.13 0.24 0.89 -0.75 4.49 5.00 1x41A5 SER 10 HB2 0.23 0.01 0.06 -0.04 3.95 4.21 1x41A5 SER 10 HB3 0.15 0.01 -0.04 -0.04 3.93 4.01 1x41A5 TRP 11 H 0.28 -0.12 -0.15 -0.55 7.97 7.43 1x41A5 TRP 11 HA -0.09 0.27 0.87 -0.75 4.62 4.92 1x41A5 TRP 11 HB2 0.02 -0.03 -0.00 -0.04 3.23 3.18 1x41A5 TRP 11 HB3 -0.16 -0.06 0.07 -0.04 3.23 3.04 1x41A5 TRP 11 HD1 -0.07 0.02 -0.58 -0.04 7.22 6.56 1x41A5 TRP 11 HE1 -0.11 -0.01 -0.08 -0.04 10.20 9.95 1x41A5 TRP 11 HE3 -0.28 -0.07 -0.18 -0.04 7.59 7.02 1x41A5 TRP 11 HZ2 -0.10 -0.07 -0.41 -0.04 7.44 6.83 1x41A5 TRP 11 HZ3 0.05 0.14 -0.24 -0.04 7.13 7.04 1x41A5 TRP 11 HH2 0.03 -0.02 -0.11 -0.04 7.19 7.05 1x41A5 THR 12 H 0.03 0.16 0.19 -0.55 8.28 8.11 1x41A5 THR 12 HA 0.05 0.28 1.00 -0.75 4.39 4.96 1x41A5 THR 12 HB -0.01 -0.03 0.13 -0.04 4.32 4.36 1x41A5 THR 12 HG23 -0.04 0.11 -0.15 -0.04 1.22 1.10 1x41A5 ALA 13 H 0.04 0.27 0.22 -0.55 8.40 8.38 1x41A5 ALA 13 HA 0.07 0.10 0.39 -0.75 4.34 4.15 1x41A5 ALA 13 HB3 0.03 0.07 0.12 -0.04 1.41 1.59 1x41A5 GLN 14 H 0.02 0.09 -0.25 -0.55 8.47 7.77 1x41A5 GLN 14 HA 0.03 0.10 0.39 -0.75 4.36 4.13 1x41A5 GLN 14 HB2 -0.03 -0.06 0.07 -0.04 2.15 2.10 1x41A5 GLN 14 HB3 -0.01 0.09 0.01 -0.04 2.02 2.06 1x41A5 GLN 14 HG2 -0.01 0.07 0.04 -0.04 2.40 2.45 1x41A5 GLN 14 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 1x41A5 GLN 14 HE21 0.02 0.07 -0.04 -0.04 6.97 6.98 1x41A5 GLN 14 HE22 0.01 0.03 0.03 -0.04 7.69 7.73 1x41A5 GLU 15 H -0.02 0.10 -0.14 -0.55 8.60 8.00 1x41A5 GLU 15 HA -0.03 0.11 0.42 -0.75 4.29 4.04 1x41A5 GLU 15 HB2 -0.12 -0.06 0.20 -0.04 2.09 2.06 1x41A5 GLU 15 HB3 -0.81 0.03 0.00 -0.04 1.99 1.17 1x41A5 GLU 15 HG2 -0.58 0.07 0.01 -0.04 2.34 1.81 1x41A5 GLU 15 HG3 -0.26 -0.05 0.05 -0.04 2.34 2.04 1x41A5 GLU 16 H 0.25 0.49 -0.12 -0.55 8.60 8.68 1x41A5 GLU 16 HA 0.50 0.04 0.37 -0.75 4.29 4.45 1x41A5 GLU 16 HB2 0.16 0.08 0.15 -0.04 2.09 2.45 1x41A5 GLU 16 HB3 0.18 0.04 -0.01 -0.04 1.99 2.16 1x41A5 GLU 16 HG2 0.39 -0.01 -0.05 -0.04 2.34 2.62 1x41A5 GLU 16 HG3 0.26 0.05 -0.20 -0.04 2.34 2.40 1x41A5 MET 17 H 0.16 0.73 0.01 -0.55 8.47 8.82 1x41A5 MET 17 HA 0.15 0.04 0.44 -0.75 4.52 4.40 1x41A5 MET 17 HB2 0.08 0.05 0.16 -0.04 2.15 2.40 1x41A5 MET 17 HB3 0.08 -0.02 0.02 -0.04 2.03 2.07 1x41A5 MET 17 HG2 0.10 0.04 0.10 -0.04 2.63 2.83 1x41A5 MET 17 HG3 0.06 -0.03 -0.01 -0.04 2.56 2.54 1x41A5 MET 17 HE3 0.05 0.00 -0.01 -0.04 2.10 2.10 1x41A5 ALA 18 H 0.12 0.64 -0.09 -0.55 8.40 8.52 1x41A5 ALA 18 HA 0.08 -0.01 0.39 -0.75 4.34 4.05 1x41A5 ALA 18 HB3 0.06 0.05 0.05 -0.04 1.41 1.54 1x41A5 LEU 19 H 0.26 0.58 -0.32 -0.55 8.37 8.35 1x41A5 LEU 19 HA 0.25 -0.04 0.37 -0.75 4.35 4.19 1x41A5 LEU 19 HB2 0.58 0.12 0.13 -0.04 1.64 2.43 1x41A5 LEU 19 HB3 0.52 0.13 0.16 -0.04 1.64 2.40 1x41A5 LEU 19 HG 0.54 -0.03 -0.12 -0.04 1.64 1.98 1x41A5 LEU 19 HD13 0.42 -0.01 -0.00 -0.04 0.93 1.29 1x41A5 LEU 19 HD23 0.63 0.01 -0.00 -0.04 0.89 1.48 1x41A5 LEU 20 H 0.23 0.50 -0.13 -0.55 8.37 8.42 1x41A5 LEU 20 HA 0.04 0.01 0.41 -0.75 4.35 4.06 1x41A5 LEU 20 HB2 0.10 0.13 0.21 -0.04 1.64 2.03 1x41A5 LEU 20 HB3 -0.00 -0.02 -0.01 -0.04 1.64 1.57 1x41A5 LEU 20 HG 0.10 0.06 0.08 -0.04 1.64 1.84 1x41A5 LEU 20 HD13 0.20 -0.01 -0.03 -0.04 0.93 1.06 1x41A5 LEU 20 HD23 -1.00 -0.01 0.01 -0.04 0.89 -0.15 1x41A5 GLU 21 H 0.09 0.61 -0.06 -0.55 8.60 8.69 1x41A5 GLU 21 HA 0.03 0.03 0.38 -0.75 4.29 3.98 1x41A5 GLU 21 HB2 0.06 0.06 0.15 -0.04 2.09 2.31 1x41A5 GLU 21 HB3 0.04 -0.03 0.01 -0.04 1.99 1.97 1x41A5 GLU 21 HG2 0.04 -0.03 0.02 -0.04 2.34 2.33 1x41A5 GLU 21 HG3 0.06 0.23 0.08 -0.04 2.34 2.68 1x41A5 ALA 22 H 0.08 0.68 -0.15 -0.55 8.40 8.47 1x41A5 ALA 22 HA 0.03 0.00 0.43 -0.75 4.34 4.05 1x41A5 ALA 22 HB3 0.07 -0.01 0.16 -0.04 1.41 1.59 1x41A5 VAL 23 H 0.06 0.66 -0.09 -0.55 8.24 8.32 1x41A5 VAL 23 HA -0.07 0.03 0.38 -0.75 4.13 3.71 1x41A5 VAL 23 HB 0.02 0.12 0.12 -0.04 2.12 2.34 1x41A5 VAL 23 HG13 -0.11 -0.05 -0.20 -0.04 0.97 0.58 1x41A5 VAL 23 HG23 -0.03 -0.04 0.01 -0.04 0.95 0.84 1x41A5 MET 24 H 0.01 0.58 -0.24 -0.55 8.47 8.27 1x41A5 MET 24 HA -0.00 0.00 0.38 -0.75 4.52 4.15 1x41A5 MET 24 HB2 0.01 0.06 0.10 -0.04 2.15 2.28 1x41A5 MET 24 HB3 0.00 -0.05 0.00 -0.04 2.03 1.94 1x41A5 MET 24 HG2 0.01 0.11 0.06 -0.04 2.63 2.77 1x41A5 MET 24 HG3 0.01 -0.08 -0.07 -0.04 2.56 2.37 1x41A5 MET 24 HE3 -0.01 -0.01 -0.04 -0.04 2.10 1.99 1x41A5 ASP 25 H 0.00 0.54 -0.16 -0.55 8.40 8.24 1x41A5 ASP 25 HA -0.00 0.00 0.45 -0.75 4.63 4.32 1x41A5 ASP 25 HB2 0.01 0.18 0.15 -0.04 2.71 3.01 1x41A5 ASP 25 HB3 0.00 -0.06 0.13 -0.04 2.70 2.73 1x41A5 CYS 26 H -0.02 0.66 0.06 -0.55 8.50 8.65 1x41A5 CYS 26 HA -0.03 0.08 0.68 -0.75 4.58 4.56 1x41A5 CYS 26 HB2 -0.05 -0.00 0.14 -0.04 2.97 3.01 1x41A5 CYS 26 HB3 -0.05 -0.09 0.01 -0.04 2.97 2.79 1x41A5 GLY 27 H -0.07 0.12 0.18 -0.55 8.43 8.11 1x41A5 GLY 27 HA2 -0.05 0.20 0.34 -0.51 4.01 3.99 1x41A5 GLY 27 HA3 -0.07 0.11 0.76 -0.51 4.01 4.30 1x41A5 PHE 28 H -0.00 0.19 0.17 -0.55 8.34 8.14 1x41A5 PHE 28 HA -0.51 0.10 0.68 -0.75 4.62 4.14 1x41A5 PHE 28 HB2 -0.21 0.07 0.08 -0.04 3.15 3.05 1x41A5 PHE 28 HB3 -0.19 0.04 0.08 -0.04 3.06 2.94 1x41A5 PHE 28 HD2 -0.26 0.03 -0.13 -0.04 7.28 6.88 1x41A5 PHE 28 HE2 0.07 0.02 -0.01 -0.04 7.38 7.42 1x41A5 PHE 28 HZ 0.25 0.02 -0.00 -0.04 7.32 7.55 1x41A5 GLY 29 H -2.35 0.18 0.12 -0.55 8.43 5.83 1x41A5 GLY 29 HA2 -1.35 0.02 0.39 -0.51 4.01 2.57 1x41A5 GLY 29 HA3 -0.45 0.21 0.53 -0.51 4.01 3.79 1x41A5 ASN 30 H -0.61 0.27 -1.12 -0.55 8.53 6.53 1x41A5 ASN 30 HA -0.23 0.14 0.49 -0.75 4.76 4.41 1x41A5 ASN 30 HB2 -0.20 0.12 -0.04 -0.04 2.88 2.72 1x41A5 ASN 30 HB3 -0.12 -0.11 0.10 -0.04 2.79 2.63 1x41A5 ASN 30 HD21 -0.12 -0.05 -0.50 -0.04 7.03 6.32 1x41A5 ASN 30 HD22 -0.10 0.11 -0.24 -0.04 7.74 7.47 1x41A5 TRP 31 H -0.76 0.45 -0.91 -0.55 7.97 6.21 1x41A5 TRP 31 HA -0.09 0.06 0.22 -0.75 4.62 4.06 1x41A5 TRP 31 HB2 -0.05 0.01 -0.00 -0.04 3.23 3.15 1x41A5 TRP 31 HB3 -0.04 0.03 -0.00 -0.04 3.23 3.18 1x41A5 TRP 31 HD1 -0.07 0.03 0.02 -0.04 7.22 7.16 1x41A5 TRP 31 HE1 -0.13 0.05 0.04 -0.04 10.20 10.11 1x41A5 TRP 31 HE3 -0.13 -0.01 -0.10 -0.04 7.59 7.31 1x41A5 TRP 31 HZ2 -0.41 0.07 0.03 -0.04 7.44 7.08 1x41A5 TRP 31 HZ3 -0.29 0.10 -0.11 -0.04 7.13 6.80 1x41A5 TRP 31 HH2 -0.45 0.08 0.03 -0.04 7.19 6.82 1x41A5 GLN 32 H 0.09 0.11 -0.47 -0.55 8.47 7.65 1x41A5 GLN 32 HA 0.09 0.05 0.39 -0.75 4.36 4.13 1x41A5 GLN 32 HB2 0.05 0.01 0.06 -0.04 2.15 2.24 1x41A5 GLN 32 HB3 0.02 -0.04 0.08 -0.04 2.02 2.03 1x41A5 GLN 32 HG2 0.02 0.03 -0.05 -0.04 2.40 2.35 1x41A5 GLN 32 HG3 0.02 0.04 -0.31 -0.04 2.39 2.11 1x41A5 GLN 32 HE21 0.03 -0.00 0.01 -0.04 6.97 6.97 1x41A5 GLN 32 HE22 0.03 0.01 -0.00 -0.04 7.69 7.68 1x41A5 ASP 33 H -0.01 0.10 -0.05 -0.55 8.40 7.90 1x41A5 ASP 33 HA 0.01 0.06 0.38 -0.75 4.63 4.32 1x41A5 ASP 33 HB2 -0.03 -0.04 0.13 -0.04 2.71 2.73 1x41A5 ASP 33 HB3 -0.03 0.05 0.04 -0.04 2.70 2.72 1x41A5 VAL 34 H 0.02 0.61 -0.24 -0.55 8.24 8.08 1x41A5 VAL 34 HA 0.04 0.04 0.36 -0.75 4.13 3.82 1x41A5 VAL 34 HB 0.19 0.04 -0.04 -0.04 2.12 2.27 1x41A5 VAL 34 HG13 0.17 -0.01 -0.06 -0.04 0.97 1.02 1x41A5 VAL 34 HG23 -0.05 0.03 -0.22 -0.04 0.95 0.68 1x41A5 ALA 35 H 0.10 0.56 -0.30 -0.55 8.40 8.21 1x41A5 ALA 35 HA 0.07 -0.08 0.19 -0.75 4.34 3.77 1x41A5 ALA 35 HB3 0.06 0.03 0.11 -0.04 1.41 1.57 1x41A5 ASN 36 H 0.04 0.39 -0.96 -0.55 8.53 7.44 1x41A5 ASN 36 HA 0.01 0.02 0.37 -0.75 4.76 4.41 1x41A5 ASN 36 HB2 0.02 0.15 0.24 -0.04 2.88 3.25 1x41A5 ASN 36 HB3 0.01 -0.05 0.03 -0.04 2.79 2.74 1x41A5 ASN 36 HD21 0.01 -0.04 0.03 -0.04 7.03 6.99 1x41A5 ASN 36 HD22 0.01 -0.03 0.03 -0.04 7.74 7.71 1x41A5 GLN 37 H 0.03 0.32 0.05 -0.55 8.47 8.33 1x41A5 GLN 37 HA 0.01 0.14 0.66 -0.75 4.36 4.41 1x41A5 GLN 37 HB2 0.04 0.07 0.10 -0.04 2.15 2.32 1x41A5 GLN 37 HB3 0.03 -0.04 0.09 -0.04 2.02 2.05 1x41A5 GLN 37 HG2 0.01 0.02 0.01 -0.04 2.40 2.40 1x41A5 GLN 37 HG3 0.02 0.00 0.03 -0.04 2.39 2.40 1x41A5 GLN 37 HE21 0.03 0.01 0.00 -0.04 6.97 6.97 1x41A5 GLN 37 HE22 0.03 -0.01 -0.05 -0.04 7.69 7.62 1x41A5 MET 38 H 0.04 0.35 -0.30 -0.55 8.47 8.02 1x41A5 MET 38 HA -0.03 0.10 0.62 -0.75 4.52 4.45 1x41A5 MET 38 HB2 0.09 0.02 -0.18 -0.04 2.15 2.03 1x41A5 MET 38 HB3 0.06 -0.09 -0.03 -0.04 2.03 1.94 1x41A5 MET 38 HG2 0.12 0.12 -0.16 -0.04 2.63 2.67 1x41A5 MET 38 HG3 0.23 -0.05 -0.14 -0.04 2.56 2.56 1x41A5 MET 38 HE3 0.15 -0.04 -0.01 -0.04 2.10 2.17 1x41A5 CYS 39 H -0.01 0.30 -0.51 -0.55 8.50 7.74 1x41A5 CYS 39 HA -0.02 0.02 0.39 -0.75 4.58 4.23 1x41A5 CYS 39 HB2 -0.02 0.01 0.04 -0.04 2.97 2.95 1x41A5 CYS 39 HB3 -0.03 -0.08 -0.01 -0.04 2.97 2.81 1x41A5 THR 40 H -0.09 0.02 -1.04 -0.55 8.28 6.62 1x41A5 THR 40 HA -0.11 -0.01 0.29 -0.75 4.39 3.81 1x41A5 THR 40 HB -0.24 -0.06 0.07 -0.04 4.32 4.04 1x41A5 THR 40 HG23 -0.11 -0.01 0.01 -0.04 1.22 1.07 1x41A5 LYS 41 H -0.12 0.66 -0.67 -0.55 8.42 7.74 1x41A5 LYS 41 HA -0.12 0.13 0.69 -0.75 4.32 4.27 1x41A5 LYS 41 HB2 -0.19 -0.00 -0.13 -0.04 1.87 1.51 1x41A5 LYS 41 HB3 -0.09 -0.20 0.13 -0.04 1.79 1.60 1x41A5 LYS 41 HG2 -0.47 -0.04 -0.85 -0.04 1.46 0.06 1x41A5 LYS 41 HG3 -0.99 -0.08 -0.14 -0.04 1.46 0.21 1x41A5 LYS 41 HD2 -0.17 -0.11 0.06 -0.04 1.69 1.44 1x41A5 LYS 41 HD3 -0.23 0.24 0.14 -0.04 1.68 1.78 1x41A5 LYS 41 HE2 -0.26 0.04 0.05 -0.04 2.99 2.77 1x41A5 LYS 41 HE3 -0.73 -0.10 -0.01 -0.04 2.99 2.11 1x41A5 THR 42 H -0.01 0.11 0.14 -0.55 8.28 7.97 1x41A5 THR 42 HA -0.00 0.24 0.74 -0.75 4.39 4.61 1x41A5 THR 42 HB -0.01 -0.10 0.07 -0.04 4.32 4.24 1x41A5 THR 42 HG23 -0.01 0.05 0.02 -0.04 1.22 1.25 1x41A5 LYS 43 H 0.02 0.30 0.16 -0.55 8.42 8.34 1x41A5 LYS 43 HA 0.06 0.11 0.27 -0.75 4.32 4.01 1x41A5 LYS 43 HB2 0.16 -0.04 -0.12 -0.04 1.87 1.83 1x41A5 LYS 43 HB3 0.07 0.12 0.06 -0.04 1.79 2.01 1x41A5 LYS 43 HG2 0.02 0.00 0.03 -0.04 1.46 1.47 1x41A5 LYS 43 HG3 -0.01 0.03 -0.25 -0.04 1.46 1.19 1x41A5 LYS 43 HD2 0.11 0.01 -0.12 -0.04 1.69 1.65 1x41A5 LYS 43 HD3 0.06 0.05 -0.05 -0.04 1.68 1.70 1x41A5 LYS 43 HE2 0.22 -0.06 -0.16 -0.04 2.99 2.95 1x41A5 LYS 43 HE3 0.19 0.01 -0.06 -0.04 2.99 3.10 1x41A5 GLU 44 H -0.04 0.03 -0.63 -0.55 8.60 7.42 1x41A5 GLU 44 HA -0.27 0.09 0.43 -0.75 4.29 3.78 1x41A5 GLU 44 HB2 -0.04 -0.03 0.05 -0.04 2.09 2.03 1x41A5 GLU 44 HB3 -0.08 0.05 -0.00 -0.04 1.99 1.92 1x41A5 GLU 44 HG2 -0.05 -0.07 -0.02 -0.04 2.34 2.16 1x41A5 GLU 44 HG3 -0.03 0.05 0.01 -0.04 2.34 2.33 1x41A5 GLU 45 H -0.00 0.33 -0.01 -0.55 8.60 8.37 1x41A5 GLU 45 HA 0.06 0.05 0.45 -0.75 4.29 4.10 1x41A5 GLU 45 HB2 0.13 0.03 0.18 -0.04 2.09 2.38 1x41A5 GLU 45 HB3 0.42 0.03 -0.03 -0.04 1.99 2.36 1x41A5 GLU 45 HG2 0.07 -0.04 0.04 -0.04 2.34 2.36 1x41A5 GLU 45 HG3 0.09 0.01 0.08 -0.04 2.34 2.49 1x41A5 CYS 46 H 0.07 0.40 -0.35 -0.55 8.50 8.07 1x41A5 CYS 46 HA 0.55 0.04 0.27 -0.75 4.58 4.69 1x41A5 CYS 46 HB2 0.07 0.14 0.00 -0.04 2.97 3.14 1x41A5 CYS 46 HB3 0.30 -0.01 -0.06 -0.04 2.97 3.17 1x41A5 GLU 47 H -0.52 0.32 -0.43 -0.55 8.60 7.43 1x41A5 GLU 47 HA -1.18 0.05 0.48 -0.75 4.29 2.88 1x41A5 GLU 47 HB2 -3.46 -0.04 0.10 -0.04 2.09 -1.34 1x41A5 GLU 47 HB3 -0.93 0.16 0.23 -0.04 1.99 1.40 1x41A5 GLU 47 HG2 -0.27 0.04 -0.35 -0.04 2.34 1.72 1x41A5 GLU 47 HG3 -0.27 -0.04 -0.02 -0.04 2.34 1.97 1x41A5 LYS 48 H -0.25 0.41 0.06 -0.55 8.42 8.08 1x41A5 LYS 48 HA -0.05 0.05 0.31 -0.75 4.32 3.87 1x41A5 LYS 48 HB2 -0.05 0.02 0.17 -0.04 1.87 1.97 1x41A5 LYS 48 HB3 -0.05 0.03 -0.05 -0.04 1.79 1.69 1x41A5 LYS 48 HG2 -0.04 0.01 0.01 -0.04 1.46 1.39 1x41A5 LYS 48 HG3 -0.05 0.01 0.03 -0.04 1.46 1.41 1x41A5 LYS 48 HD2 -0.18 -0.10 0.12 -0.04 1.69 1.50 1x41A5 LYS 48 HD3 -0.10 0.05 0.03 -0.04 1.68 1.63 1x41A5 LYS 48 HE2 -0.05 0.02 0.00 -0.04 2.99 2.92 1x41A5 LYS 48 HE3 -0.09 -0.03 0.03 -0.04 2.99 2.85 1x41A5 HIS 49 H -0.01 0.53 -0.15 -0.55 8.41 8.23 1x41A5 HIS 49 HA -0.28 0.00 0.31 -0.75 4.63 3.92 1x41A5 HIS 49 HB2 -0.68 -0.02 0.05 -0.04 3.26 2.58 1x41A5 HIS 49 HB3 -0.68 0.10 0.03 -0.04 3.20 2.60 1x41A5 HIS 49 HD2 -1.04 0.01 -0.04 -0.04 6.97 5.85 1x41A5 HIS 49 HE1 -0.34 -0.04 -0.09 -0.04 7.75 7.24 1x41A5 TYR 50 H 0.12 0.35 -0.50 -0.55 8.29 7.71 1x41A5 TYR 50 HA 0.23 -0.02 0.49 -0.75 4.56 4.51 1x41A5 TYR 50 HB2 0.30 0.09 0.18 -0.04 3.06 3.59 1x41A5 TYR 50 HB3 0.23 0.12 0.29 -0.04 2.98 3.58 1x41A5 TYR 50 HD2 0.32 0.02 -0.16 -0.04 7.15 7.28 1x41A5 TYR 50 HE2 -0.02 0.02 -0.08 -0.04 6.85 6.73 1x41A5 MET 51 H 0.30 0.73 0.09 -0.55 8.47 9.04 1x41A5 MET 51 HA 0.24 -0.08 0.42 -0.75 4.52 4.34 1x41A5 MET 51 HB2 0.14 0.05 0.02 -0.04 2.15 2.31 1x41A5 MET 51 HB3 0.15 0.01 0.06 -0.04 2.03 2.21 1x41A5 MET 51 HG2 0.58 -0.03 0.00 -0.04 2.63 3.14 1x41A5 MET 51 HG3 0.45 0.02 0.01 -0.04 2.56 3.00 1x41A5 MET 51 HE3 0.19 0.01 -0.01 -0.04 2.10 2.25 1x41A5 LYS 52 H -0.08 0.18 -0.95 -0.55 8.42 7.02 1x41A5 LYS 52 HA -0.19 0.05 0.51 -0.75 4.32 3.93 1x41A5 LYS 52 HB2 -0.20 0.03 -0.08 -0.04 1.87 1.58 1x41A5 LYS 52 HB3 -0.34 0.14 0.15 -0.04 1.79 1.70 1x41A5 LYS 52 HG2 -1.10 -0.02 -0.18 -0.04 1.46 0.13 1x41A5 LYS 52 HG3 -0.41 0.01 0.00 -0.04 1.46 1.01 1x41A5 LYS 52 HD2 -0.22 -0.02 -0.05 -0.04 1.69 1.36 1x41A5 LYS 52 HD3 -0.16 -0.03 -0.12 -0.04 1.68 1.33 1x41A5 LYS 52 HE2 -0.04 -0.01 -0.03 -0.04 2.99 2.86 1x41A5 LYS 52 HE3 -0.18 -0.00 -0.05 -0.04 2.99 2.71 1x41A5 TYR 53 H -0.23 0.33 0.00 -0.55 8.29 7.84 1x41A5 TYR 53 HA -0.25 0.21 0.78 -0.75 4.56 4.55 1x41A5 TYR 53 HB2 -0.83 -0.07 0.19 -0.04 3.06 2.32 1x41A5 TYR 53 HB3 -0.46 0.02 -0.02 -0.04 2.98 2.48 1x41A5 TYR 53 HD2 -0.57 0.19 0.04 -0.04 7.15 6.77 1x41A5 TYR 53 HE2 -0.29 -0.03 -0.02 -0.04 6.85 6.47 1x41A5 PHE 54 H -0.55 0.12 0.20 -0.55 8.34 7.56 1x41A5 PHE 54 HA -0.15 0.02 0.34 -0.75 4.62 4.07 1x41A5 PHE 54 HB2 -0.90 0.12 0.18 -0.04 3.15 2.51 1x41A5 PHE 54 HB3 -0.49 -0.01 -0.01 -0.04 3.06 2.51 1x41A5 PHE 54 HD2 -0.53 0.00 0.09 -0.04 7.28 6.80 1x41A5 PHE 54 HE2 0.02 -0.02 -0.00 -0.04 7.38 7.34 1x41A5 PHE 54 HZ 0.03 0.02 0.00 -0.04 7.32 7.33 1x41A5 SER 55 H -0.00 0.21 -0.07 -0.55 8.46 8.05 1x41A5 SER 55 HA 0.06 0.03 0.39 -0.75 4.49 4.22 1x41A5 SER 55 HB2 0.24 -0.12 0.05 -0.04 3.95 4.08 1x41A5 SER 55 HB3 0.10 0.21 0.07 -0.04 3.93 4.27 1x41A5 GLY 56 H -0.06 -0.18 -0.97 -0.55 8.43 6.67 1x41A5 GLY 56 HA2 -0.06 -0.06 0.30 -0.51 4.01 3.67 1x41A5 GLY 56 HA3 -0.12 0.21 0.15 -0.51 4.01 3.74 1x41A5 PRO 57 HA -0.02 0.06 0.49 -0.51 4.44 4.46 1x41A5 PRO 57 HB2 -0.03 -0.03 -0.02 -0.04 2.28 2.17 1x41A5 PRO 57 HB3 -0.02 0.01 0.11 -0.04 2.02 2.08 1x41A5 PRO 57 HG2 -0.05 -0.01 0.14 -0.04 2.03 2.07 1x41A5 PRO 57 HG3 -0.03 -0.02 0.10 -0.04 2.03 2.03 1x41A5 PRO 57 HD2 -0.08 0.09 0.23 -0.04 3.68 3.89 1x41A5 PRO 57 HD3 -0.04 0.11 0.19 -0.04 3.65 3.87 1x41A5 SER 58 H -0.01 0.23 0.21 -0.55 8.46 8.34 1x41A5 SER 58 HA -0.02 0.12 0.83 -0.75 4.49 4.66 1x41A5 SER 58 HB2 -0.01 -0.11 0.02 -0.04 3.95 3.80 1x41A5 SER 58 HB3 -0.02 0.17 -0.18 -0.04 3.93 3.85 1x41A5 SER 59 H -0.01 0.14 0.12 -0.55 8.46 8.16 1x41A5 SER 59 HA -0.01 0.11 0.50 -0.75 4.49 4.33 1x41A5 SER 59 HB2 -0.01 -0.00 0.13 -0.04 3.95 4.03 1x41A5 SER 59 HB3 -0.01 0.00 0.05 -0.04 3.93 3.94 1x41A5 GLY 60 H -0.00 0.14 -0.08 -0.55 8.43 7.93 1x41A5 GLY 60 HA2 0.00 0.23 0.34 -0.51 4.01 4.07 1x41A5 GLY 60 HA3 0.00 0.04 0.12 -0.51 4.01 3.67