============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. HIS 18 0.900 5.770 177.381-184.265 -99.200 -91.000 HIS 37 0.900 -24.054 175.289-194.019 -99.200 -91.000 HIS 40 0.900 -18.613 168.357-193.302 -99.200 -91.000 HIS 41 0.900 -20.833 172.949-187.930 -99.200 -91.000 TYR 47 0.840 -33.742 176.118-194.690 -99.200 -91.000 TYR 48 0.840 -25.588 169.479-192.567 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3df401 ALA 1 HA -0.00 -0.08 0.22 -0.75 4.34 3.72 3df401 ALA 1 HB3 -0.00 -0.02 0.01 -0.04 1.41 1.36 3df401 VAL 2 H -0.00 0.18 0.12 -0.55 8.24 7.99 3df401 VAL 2 HA -0.00 0.16 0.90 -0.75 4.13 4.44 3df401 VAL 2 HB -0.00 0.03 -0.02 -0.04 2.12 2.10 3df401 VAL 2 HG13 -0.00 0.00 0.07 -0.04 0.97 1.00 3df401 VAL 2 HG23 -0.00 0.02 -0.20 -0.04 0.95 0.72 3df401 GLN 3 H -0.00 0.11 0.14 -0.55 8.47 8.17 3df401 GLN 3 HA -0.00 0.01 0.42 -0.75 4.36 4.03 3df401 GLN 3 HB2 -0.00 0.02 0.19 -0.04 2.15 2.31 3df401 GLN 3 HB3 -0.00 0.01 0.18 -0.04 2.02 2.16 3df401 GLN 3 HG2 -0.00 -0.06 0.01 -0.04 2.40 2.31 3df401 GLN 3 HG3 -0.00 0.03 -0.26 -0.04 2.39 2.11 3df401 GLN 3 HE21 -0.00 -0.02 0.01 -0.04 6.97 6.91 3df401 GLN 3 HE22 -0.00 -0.04 -0.13 -0.04 7.69 7.48 3df401 GLN 4 H -0.00 0.08 0.21 -0.55 8.47 8.21 3df401 GLN 4 HA -0.00 0.23 0.82 -0.75 4.36 4.66 3df401 GLN 4 HB2 -0.00 -0.01 0.12 -0.04 2.15 2.22 3df401 GLN 4 HB3 -0.00 -0.03 0.03 -0.04 2.02 1.98 3df401 GLN 4 HG2 -0.00 -0.01 0.13 -0.04 2.40 2.48 3df401 GLN 4 HG3 -0.00 0.07 0.03 -0.04 2.39 2.44 3df401 GLN 4 HE21 -0.00 -0.01 0.02 -0.04 6.97 6.93 3df401 GLN 4 HE22 -0.00 0.00 0.04 -0.04 7.69 7.69 3df401 ASN 5 H -0.00 0.13 0.02 -0.55 8.53 8.13 3df401 ASN 5 HA -0.00 0.17 0.59 -0.75 4.76 4.76 3df401 ASN 5 HB2 -0.00 -0.07 -0.12 -0.04 2.88 2.64 3df401 ASN 5 HB3 -0.00 0.02 -0.10 -0.04 2.79 2.67 3df401 ASN 5 HD21 -0.00 0.01 0.07 -0.04 7.03 7.07 3df401 ASN 5 HD22 -0.00 -0.12 0.16 -0.04 7.74 7.74 3df401 LYS 6 H -0.00 0.15 0.07 -0.55 8.42 8.09 3df401 LYS 6 HA -0.00 0.18 0.56 -0.75 4.32 4.31 3df401 LYS 6 HB2 -0.00 0.02 0.07 -0.04 1.87 1.91 3df401 LYS 6 HB3 -0.00 -0.05 0.14 -0.04 1.79 1.84 3df401 LYS 6 HG2 0.00 0.02 -0.26 -0.04 1.46 1.18 3df401 LYS 6 HG3 -0.00 0.05 -0.03 -0.04 1.46 1.44 3df401 LYS 6 HD2 -0.00 0.01 -0.02 -0.04 1.69 1.64 3df401 LYS 6 HD3 0.00 -0.04 -0.02 -0.04 1.68 1.58 3df401 LYS 6 HE2 0.00 -0.01 -0.06 -0.04 2.99 2.89 3df401 LYS 6 HE3 0.00 0.03 -0.03 -0.04 2.99 2.95 3df401 PRO 7 HA -0.00 -0.05 0.38 -0.51 4.44 4.26 3df401 PRO 7 HB2 -0.00 0.01 0.14 -0.04 2.28 2.39 3df401 PRO 7 HB3 -0.00 0.01 0.07 -0.04 2.02 2.06 3df401 PRO 7 HG2 -0.00 0.04 0.11 -0.04 2.03 2.13 3df401 PRO 7 HG3 -0.00 0.02 0.10 -0.04 2.03 2.11 3df401 PRO 7 HD2 -0.00 0.06 0.21 -0.04 3.68 3.91 3df401 PRO 7 HD3 -0.00 0.50 0.49 -0.04 3.65 4.60 3df401 THR 8 H 0.00 0.08 0.24 -0.55 8.28 8.06 3df401 THR 8 HA 0.00 0.10 0.39 -0.75 4.39 4.13 3df401 THR 8 HB 0.00 0.13 0.19 -0.04 4.32 4.60 3df401 THR 8 HG23 0.00 -0.13 0.03 -0.04 1.22 1.07 3df401 ARG 9 H 0.00 0.17 0.19 -0.55 8.46 8.27 3df401 ARG 9 HA 0.00 0.14 0.41 -0.75 4.34 4.14 3df401 ARG 9 HB2 0.00 0.05 0.05 -0.04 1.90 1.96 3df401 ARG 9 HB3 0.00 0.07 0.14 -0.04 1.80 1.97 3df401 ARG 9 HG2 0.00 -0.14 0.16 -0.04 1.67 1.65 3df401 ARG 9 HG3 0.00 0.03 -0.05 -0.04 1.67 1.61 3df401 ARG 9 HD2 0.00 0.02 0.02 -0.04 3.22 3.22 3df401 ARG 9 HD3 0.00 0.04 0.02 -0.04 3.22 3.24 3df401 SER 10 H 0.00 0.04 -0.23 -0.55 8.46 7.73 3df401 SER 10 HA 0.00 0.09 0.34 -0.75 4.49 4.17 3df401 SER 10 HB2 0.00 0.03 0.07 -0.04 3.95 4.02 3df401 SER 10 HB3 0.00 -0.08 0.06 -0.04 3.93 3.87 3df401 LYS 11 H 0.00 0.09 -0.25 -0.55 8.42 7.71 3df401 LYS 11 HA 0.00 0.02 0.34 -0.75 4.32 3.93 3df401 LYS 11 HB2 0.00 -0.07 0.08 -0.04 1.87 1.84 3df401 LYS 11 HB3 0.00 0.20 0.02 -0.04 1.79 1.97 3df401 LYS 11 HG2 -0.00 -0.01 -0.05 -0.04 1.46 1.36 3df401 LYS 11 HG3 -0.00 0.02 -0.26 -0.04 1.46 1.18 3df401 LYS 11 HD2 0.00 -0.03 0.03 -0.04 1.69 1.65 3df401 LYS 11 HD3 -0.00 -0.02 0.00 -0.04 1.68 1.63 3df401 LYS 11 HE2 -0.00 0.01 -0.02 -0.04 2.99 2.93 3df401 LYS 11 HE3 -0.01 0.01 -0.04 -0.04 2.99 2.91 3df401 ARG 12 H 0.00 0.38 -0.25 -0.55 8.46 8.04 3df401 ARG 12 HA 0.00 -0.01 0.30 -0.75 4.34 3.88 3df401 ARG 12 HB2 0.00 0.02 0.08 -0.04 1.90 1.96 3df401 ARG 12 HB3 0.00 0.28 0.19 -0.04 1.80 2.24 3df401 ARG 12 HG2 0.00 0.01 -0.24 -0.04 1.67 1.41 3df401 ARG 12 HG3 0.00 -0.03 -0.01 -0.04 1.67 1.59 3df401 ARG 12 HD2 0.00 -0.01 -0.02 -0.04 3.22 3.15 3df401 ARG 12 HD3 0.00 -0.00 0.00 -0.04 3.22 3.18 3df401 GLY 13 H 0.01 0.43 -0.16 -0.55 8.43 8.16 3df401 GLY 13 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 3df401 GLY 13 HA3 0.01 0.03 0.28 -0.51 4.01 3.83 3df401 MET 14 H 0.01 0.42 -0.08 -0.55 8.47 8.28 3df401 MET 14 HA 0.03 -0.02 0.36 -0.75 4.52 4.14 3df401 MET 14 HB2 0.01 0.09 0.15 -0.04 2.15 2.36 3df401 MET 14 HB3 0.02 -0.07 0.06 -0.04 2.03 2.00 3df401 MET 14 HG2 0.01 -0.02 0.06 -0.04 2.63 2.64 3df401 MET 14 HG3 0.01 -0.02 -0.03 -0.04 2.56 2.48 3df401 MET 14 HE3 0.01 -0.02 -0.05 -0.04 2.10 1.99 3df401 ARG 15 H 0.01 0.53 -0.19 -0.55 8.46 8.25 3df401 ARG 15 HA -0.01 -0.00 0.48 -0.75 4.34 4.05 3df401 ARG 15 HB2 -0.01 -0.06 0.06 -0.04 1.90 1.85 3df401 ARG 15 HB3 0.00 0.19 0.08 -0.04 1.80 2.03 3df401 ARG 15 HG2 -0.01 0.01 -0.08 -0.04 1.67 1.55 3df401 ARG 15 HG3 -0.02 -0.04 0.09 -0.04 1.67 1.65 3df401 ARG 15 HD2 -0.01 -0.02 -0.00 -0.04 3.22 3.14 3df401 ARG 15 HD3 -0.01 -0.04 -0.01 -0.04 3.22 3.13 3df401 ARG 16 H 0.02 0.39 -0.36 -0.55 8.46 7.96 3df401 ARG 16 HA 0.03 0.02 0.61 -0.75 4.34 4.24 3df401 ARG 16 HB2 0.02 0.06 0.17 -0.04 1.90 2.10 3df401 ARG 16 HB3 0.02 -0.05 0.15 -0.04 1.80 1.87 3df401 ARG 16 HG2 0.01 -0.03 -0.01 -0.04 1.67 1.61 3df401 ARG 16 HG3 0.01 0.02 -0.05 -0.04 1.67 1.61 3df401 ARG 16 HD2 0.01 -0.02 -0.17 -0.04 3.22 3.00 3df401 ARG 16 HD3 0.01 -0.03 -0.03 -0.04 3.22 3.13 3df401 SER 17 H 0.08 0.31 -0.66 -0.55 8.46 7.64 3df401 SER 17 HA 0.05 0.05 0.44 -0.75 4.49 4.28 3df401 SER 17 HB2 0.10 -0.07 0.05 -0.04 3.95 3.99 3df401 SER 17 HB3 0.09 0.05 0.17 -0.04 3.93 4.20 3df401 HIS 18 H 0.50 0.16 0.05 -0.55 8.41 8.57 3df401 HIS 18 HA -0.00 0.09 0.46 -0.75 4.63 4.43 3df401 HIS 18 HB2 -0.00 0.03 0.06 -0.04 3.26 3.31 3df401 HIS 18 HB3 -0.00 0.02 0.06 -0.04 3.20 3.24 3df401 HIS 18 HD2 -0.00 0.00 0.02 -0.04 6.97 6.95 3df401 HIS 18 HE1 -0.00 0.00 0.03 -0.04 7.75 7.74 3df401 ASP 19 H 0.09 0.07 -0.39 -0.55 8.40 7.62 3df401 ASP 19 HA 0.04 0.02 0.28 -0.75 4.63 4.21 3df401 ASP 19 HB2 0.03 -0.01 0.02 -0.04 2.71 2.70 3df401 ASP 19 HB3 0.02 -0.03 0.09 -0.04 2.70 2.74 3df401 ALA 20 H 0.04 0.12 -1.21 -0.55 8.40 6.80 3df401 ALA 20 HA 0.01 -0.04 0.48 -0.75 4.34 4.04 3df401 ALA 20 HB3 0.00 0.00 0.10 -0.04 1.41 1.48 3df401 LEU 21 H 0.00 0.02 0.19 -0.55 8.37 8.04 3df401 LEU 21 HA 0.01 0.13 0.67 -0.75 4.35 4.40 3df401 LEU 21 HB2 0.00 -0.06 0.17 -0.04 1.64 1.72 3df401 LEU 21 HB3 0.00 0.12 0.04 -0.04 1.64 1.77 3df401 LEU 21 HG 0.01 0.04 0.04 -0.04 1.64 1.68 3df401 LEU 21 HD13 0.00 -0.01 0.04 -0.04 0.93 0.92 3df401 LEU 21 HD23 0.00 0.01 0.10 -0.04 0.89 0.96 3df401 THR 22 H 0.00 0.09 0.16 -0.55 8.28 7.98 3df401 THR 22 HA -0.00 0.19 0.80 -0.75 4.39 4.62 3df401 THR 22 HB -0.00 0.06 0.04 -0.04 4.32 4.38 3df401 THR 22 HG23 0.00 0.07 -0.04 -0.04 1.22 1.21 3df401 ALA 23 H -0.00 0.06 0.07 -0.55 8.40 7.98 3df401 ALA 23 HA 0.00 0.26 0.84 -0.75 4.34 4.69 3df401 ALA 23 HB3 0.00 -0.01 0.17 -0.04 1.41 1.53 3df401 VAL 24 H 0.00 -0.14 0.25 -0.55 8.24 7.80 3df401 VAL 24 HA 0.00 0.26 0.82 -0.75 4.13 4.46 3df401 VAL 24 HB 0.01 0.10 0.03 -0.04 2.12 2.22 3df401 VAL 24 HG13 0.01 0.01 -0.20 -0.04 0.97 0.75 3df401 VAL 24 HG23 0.01 -0.10 -0.04 -0.04 0.95 0.77 3df401 THR 25 H 0.00 -0.17 0.21 -0.55 8.28 7.77 3df401 THR 25 HA 0.01 -0.03 0.36 -0.75 4.39 3.97 3df401 THR 25 HB 0.00 -0.02 0.19 -0.04 4.32 4.45 3df401 THR 25 HG23 -0.00 -0.03 -0.17 -0.04 1.22 0.98 3df401 SER 26 H 0.01 -0.14 -0.24 -0.55 8.46 7.54 3df401 SER 26 HA 0.02 -0.06 0.26 -0.75 4.49 3.96 3df401 SER 26 HB2 0.01 -0.09 -0.13 -0.04 3.95 3.71 3df401 SER 26 HB3 0.02 0.34 0.11 -0.04 3.93 4.36 3df401 LEU 27 H 0.03 0.02 0.01 -0.55 8.37 7.89 3df401 LEU 27 HA 0.03 0.22 0.83 -0.75 4.35 4.68 3df401 LEU 27 HB2 0.04 0.10 0.31 -0.04 1.64 2.05 3df401 LEU 27 HB3 0.02 0.04 0.04 -0.04 1.64 1.70 3df401 LEU 27 HG 0.03 -0.11 -0.15 -0.04 1.64 1.36 3df401 LEU 27 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.91 3df401 LEU 27 HD23 0.03 0.04 -0.11 -0.04 0.89 0.82 3df401 SER 28 H 0.08 0.43 0.22 -0.55 8.46 8.64 3df401 SER 28 HA 0.09 0.01 0.49 -0.75 4.49 4.32 3df401 SER 28 HB2 0.10 0.13 0.09 -0.04 3.95 4.23 3df401 SER 28 HB3 0.08 -0.09 -0.35 -0.04 3.93 3.53 3df401 VAL 29 H 0.09 0.17 0.20 -0.55 8.24 8.14 3df401 VAL 29 HA 0.07 0.28 1.06 -0.75 4.13 4.79 3df401 VAL 29 HB 0.03 -0.06 -0.04 -0.04 2.12 2.00 3df401 VAL 29 HG13 0.01 0.00 -0.05 -0.04 0.97 0.88 3df401 VAL 29 HG23 -0.03 0.07 -0.18 -0.04 0.95 0.76 3df401 ASP 30 H -0.15 0.30 0.30 -0.55 8.40 8.31 3df401 ASP 30 HA -0.16 0.18 0.75 -0.75 4.63 4.65 3df401 ASP 30 HB2 -0.34 0.02 0.19 -0.04 2.71 2.53 3df401 ASP 30 HB3 -0.20 0.11 0.23 -0.04 2.70 2.79 3df401 LYS 31 H -0.06 0.02 0.24 -0.55 8.42 8.06 3df401 LYS 31 HA -0.04 0.25 0.79 -0.75 4.32 4.57 3df401 LYS 31 HB2 -0.03 -0.08 0.09 -0.04 1.87 1.81 3df401 LYS 31 HB3 -0.02 0.04 0.02 -0.04 1.79 1.78 3df401 LYS 31 HG2 -0.03 0.09 -0.11 -0.04 1.46 1.37 3df401 LYS 31 HG3 -0.04 -0.01 0.04 -0.04 1.46 1.41 3df401 LYS 31 HD2 -0.02 0.01 -0.01 -0.04 1.69 1.63 3df401 LYS 31 HD3 -0.02 0.03 -0.01 -0.04 1.68 1.64 3df401 LYS 31 HE2 -0.04 0.01 0.01 -0.04 2.99 2.92 3df401 LYS 31 HE3 -0.03 -0.03 -0.01 -0.04 2.99 2.87 3df401 THR 32 H -0.01 -0.05 0.14 -0.55 8.28 7.81 3df401 THR 32 HA 0.01 0.13 0.43 -0.75 4.39 4.21 3df401 THR 32 HB 0.20 -0.04 0.05 -0.04 4.32 4.48 3df401 THR 32 HG23 0.20 0.04 -0.03 -0.04 1.22 1.39 3df401 SER 33 H -0.16 0.04 -0.27 -0.55 8.46 7.53 3df401 SER 33 HA -0.15 0.24 0.65 -0.75 4.49 4.48 3df401 SER 33 HB2 -0.34 0.05 0.02 -0.04 3.95 3.64 3df401 SER 33 HB3 -0.71 0.07 -0.22 -0.04 3.93 3.03 3df401 GLY 34 H -0.11 0.19 0.03 -0.55 8.43 8.00 3df401 GLY 34 HA2 -0.07 0.24 0.46 -0.51 4.01 4.13 3df401 GLY 34 HA3 -0.06 0.04 0.37 -0.51 4.01 3.85 3df401 GLU 35 H -0.16 0.33 -0.82 -0.55 8.60 7.39 3df401 GLU 35 HA -0.07 0.12 0.58 -0.75 4.29 4.16 3df401 GLU 35 HB2 -0.21 -0.03 0.08 -0.04 2.09 1.89 3df401 GLU 35 HB3 -0.09 0.00 -0.07 -0.04 1.99 1.79 3df401 GLU 35 HG2 -0.21 0.01 -0.11 -0.04 2.34 1.99 3df401 GLU 35 HG3 -0.13 -0.14 -0.02 -0.04 2.34 2.01 3df401 LYS 36 H -0.00 0.18 0.19 -0.55 8.42 8.23 3df401 LYS 36 HA 0.07 0.14 0.67 -0.75 4.32 4.45 3df401 LYS 36 HB2 0.02 0.02 0.14 -0.04 1.87 2.00 3df401 LYS 36 HB3 0.02 -0.04 0.27 -0.04 1.79 2.01 3df401 LYS 36 HG2 0.04 0.03 -0.06 -0.04 1.46 1.44 3df401 LYS 36 HG3 0.04 -0.00 -0.00 -0.04 1.46 1.46 3df401 LYS 36 HD2 0.02 -0.01 -0.00 -0.04 1.69 1.65 3df401 LYS 36 HD3 0.02 -0.00 0.03 -0.04 1.68 1.68 3df401 LYS 36 HE2 0.01 -0.02 0.09 -0.04 2.99 3.03 3df401 LYS 36 HE3 0.02 0.01 0.04 -0.04 2.99 3.01 3df401 HIS 37 H 0.35 0.41 0.31 -0.55 8.41 8.93 3df401 HIS 37 HA 0.01 0.15 0.93 -0.75 4.63 4.97 3df401 HIS 37 HB2 0.03 0.17 0.14 -0.04 3.26 3.57 3df401 HIS 37 HB3 0.04 -0.27 -0.08 -0.04 3.20 2.84 3df401 HIS 37 HD2 0.06 0.45 -0.09 -0.04 6.97 7.35 3df401 HIS 37 HE1 0.36 -0.15 -0.14 -0.04 7.75 7.77 3df401 LEU 38 H -0.08 0.22 0.16 -0.55 8.37 8.12 3df401 LEU 38 HA -0.03 0.06 0.61 -0.75 4.35 4.23 3df401 LEU 38 HB2 -0.14 0.00 0.11 -0.04 1.64 1.57 3df401 LEU 38 HB3 0.14 0.06 -0.09 -0.04 1.64 1.71 3df401 LEU 38 HG 0.03 -0.02 0.04 -0.04 1.64 1.65 3df401 LEU 38 HD13 0.02 0.01 -0.01 -0.04 0.93 0.90 3df401 LEU 38 HD23 0.16 -0.04 0.10 -0.04 0.89 1.07 3df401 ARG 39 H 0.03 0.16 0.13 -0.55 8.46 8.22 3df401 ARG 39 HA -0.04 0.02 0.45 -0.75 4.34 4.02 3df401 ARG 39 HB2 0.05 0.02 0.16 -0.04 1.90 2.09 3df401 ARG 39 HB3 0.24 0.01 -0.02 -0.04 1.80 1.98 3df401 ARG 39 HG2 0.07 0.06 -0.14 -0.04 1.67 1.62 3df401 ARG 39 HG3 0.03 -0.17 -0.09 -0.04 1.67 1.40 3df401 ARG 39 HD2 0.03 0.06 0.11 -0.04 3.22 3.38 3df401 ARG 39 HD3 0.05 -0.05 0.02 -0.04 3.22 3.19 3df401 HIS 40 H 0.10 0.12 0.15 -0.55 8.41 8.23 3df401 HIS 40 HA 0.29 -0.04 0.29 -0.75 4.63 4.42 3df401 HIS 40 HB2 -0.28 0.42 0.25 -0.04 3.26 3.61 3df401 HIS 40 HB3 -0.12 -0.04 0.24 -0.04 3.20 3.23 3df401 HIS 40 HD2 0.03 -0.01 0.01 -0.04 6.97 6.96 3df401 HIS 40 HE1 0.01 0.01 -0.05 -0.04 7.75 7.68 3df401 HIS 41 H 0.02 0.34 -0.15 -0.55 8.41 8.08 3df401 HIS 41 HA -0.83 -0.03 0.40 -0.75 4.63 3.43 3df401 HIS 41 HB2 -0.15 -0.02 -0.03 -0.04 3.26 3.02 3df401 HIS 41 HB3 -0.17 0.16 0.05 -0.04 3.20 3.20 3df401 HIS 41 HD2 -0.17 0.05 -0.56 -0.04 6.97 6.24 3df401 HIS 41 HE1 -0.04 -0.02 -0.07 -0.04 7.75 7.58 3df401 ILE 42 H -0.22 0.08 0.10 -0.55 8.25 7.66 3df401 ILE 42 HA 0.05 0.17 0.43 -0.75 4.18 4.07 3df401 ILE 42 HB -0.05 -0.02 -0.02 -0.04 1.89 1.76 3df401 ILE 42 HG12 -0.06 -0.08 0.11 -0.04 1.49 1.41 3df401 ILE 42 HG13 -0.01 0.02 0.02 -0.04 1.21 1.20 3df401 ILE 42 HG23 0.03 0.11 -0.10 -0.04 0.93 0.93 3df401 ILE 42 HD13 0.02 0.02 0.05 -0.04 0.88 0.93 3df401 THR 43 H 0.15 0.17 -0.01 -0.55 8.28 8.05 3df401 THR 43 HA 0.18 0.24 0.57 -0.75 4.39 4.63 3df401 THR 43 HB 0.04 -0.04 0.13 -0.04 4.32 4.41 3df401 THR 43 HG23 0.02 0.06 -0.26 -0.04 1.22 1.00 3df401 ALA 44 H 0.05 0.11 0.08 -0.55 8.40 8.10 3df401 ALA 44 HA 0.03 0.24 0.52 -0.75 4.34 4.38 3df401 ALA 44 HB3 0.02 0.02 0.11 -0.04 1.41 1.51 3df401 ASP 45 H 0.12 -0.31 -0.41 -0.55 8.40 7.25 3df401 ASP 45 HA 0.07 0.27 0.80 -0.75 4.63 5.01 3df401 ASP 45 HB2 0.27 0.00 -0.12 -0.04 2.71 2.82 3df401 ASP 45 HB3 0.10 0.07 0.05 -0.04 2.70 2.88 3df401 GLY 46 H 0.19 -0.39 0.03 -0.55 8.43 7.71 3df401 GLY 46 HA2 0.04 0.14 0.26 -0.51 4.01 3.95 3df401 GLY 46 HA3 -0.01 0.43 0.74 -0.51 4.01 4.66 3df401 TYR 47 H 0.38 -0.29 0.09 -0.55 8.29 7.92 3df401 TYR 47 HA 0.05 0.32 0.63 -0.75 4.56 4.80 3df401 TYR 47 HB2 -0.01 -0.09 0.11 -0.04 3.06 3.03 3df401 TYR 47 HB3 0.00 -0.19 0.19 -0.04 2.98 2.94 3df401 TYR 47 HD2 -0.00 -0.16 -0.07 -0.04 7.15 6.87 3df401 TYR 47 HE2 -0.00 0.02 -0.13 -0.04 6.85 6.70 3df401 TYR 48 H 0.25 0.09 0.02 -0.55 8.29 8.10 3df401 TYR 48 HA 0.13 0.10 0.20 -0.75 4.56 4.25 3df401 TYR 48 HB2 0.11 0.30 0.27 -0.04 3.06 3.70 3df401 TYR 48 HB3 0.07 -0.10 -0.15 -0.04 2.98 2.76 3df401 TYR 48 HD2 0.18 0.01 -0.16 -0.04 7.15 7.14 3df401 TYR 48 HE2 0.04 -0.03 -0.09 -0.04 6.85 6.74 3df401 ARG 49 H -0.20 0.24 -0.07 -0.55 8.46 7.89 3df401 ARG 49 HA -0.19 0.17 0.84 -0.75 4.34 4.41 3df401 ARG 49 HB2 -0.57 0.01 0.10 -0.04 1.90 1.40 3df401 ARG 49 HB3 -0.26 0.03 0.22 -0.04 1.80 1.75 3df401 ARG 49 HG2 -0.33 0.05 0.03 -0.04 1.67 1.37 3df401 ARG 49 HG3 -1.15 -0.04 -0.16 -0.04 1.67 0.28 3df401 ARG 49 HD2 -0.41 0.03 -0.02 -0.04 3.22 2.77 3df401 ARG 49 HD3 -0.52 -0.00 -0.01 -0.04 3.22 2.65 3df401 GLY 50 H 0.04 0.02 -0.33 -0.55 8.43 7.62 3df401 GLY 50 HA2 0.07 -0.03 0.32 -0.51 4.01 3.86 3df401 GLY 50 HA3 0.00 0.22 0.89 -0.51 4.01 4.61 3df401 ARG 51 H 0.00 0.13 0.13 -0.55 8.46 8.17 3df401 ARG 51 HA -0.05 0.07 0.30 -0.75 4.34 3.91 3df401 ARG 51 HB2 -0.05 -0.33 0.22 -0.04 1.90 1.71 3df401 ARG 51 HB3 -0.03 0.07 0.09 -0.04 1.80 1.90 3df401 ARG 51 HG2 -0.01 -0.13 -0.69 -0.04 1.67 0.80 3df401 ARG 51 HG3 0.02 0.05 -0.43 -0.04 1.67 1.27 3df401 ARG 51 HD2 -0.00 0.00 -0.03 -0.04 3.22 3.15 3df401 ARG 51 HD3 -0.01 0.05 -0.06 -0.04 3.22 3.15 3df401 LYS 52 H -0.12 0.02 0.12 -0.55 8.42 7.89 3df401 LYS 52 HA -0.58 0.12 0.28 -0.75 4.32 3.39 3df401 LYS 52 HB2 -0.35 -0.06 -0.46 -0.04 1.87 0.97 3df401 LYS 52 HB3 -0.23 -0.04 -0.03 -0.04 1.79 1.44 3df401 LYS 52 HG2 -1.85 -0.02 -0.10 -0.04 1.46 -0.55 3df401 LYS 52 HG3 -0.44 -0.03 -0.09 -0.04 1.46 0.85 3df401 LYS 52 HD2 -0.18 -0.07 -0.08 -0.04 1.69 1.32 3df401 LYS 52 HD3 -0.28 0.16 -0.24 -0.04 1.68 1.28 3df401 LYS 52 HE2 0.12 -0.08 -0.19 -0.04 2.99 2.80 3df401 LYS 52 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.86 3df401 VAL 53 H -0.06 -0.05 0.13 -0.55 8.24 7.72 3df401 VAL 53 HA -0.03 -0.11 0.39 -0.75 4.13 3.63 3df401 VAL 53 HB 0.01 0.03 0.01 -0.04 2.12 2.14 3df401 VAL 53 HG13 0.02 -0.03 0.06 -0.04 0.97 0.98 3df401 VAL 53 HG23 0.06 -0.00 0.04 -0.04 0.95 1.00 3df401 ILE 54 H -0.03 -0.04 0.21 -0.55 8.25 7.84 3df401 ILE 54 HA -0.01 -0.09 0.46 -0.75 4.18 3.79 3df401 ILE 54 HB -0.00 0.32 0.51 -0.04 1.89 2.68 3df401 ILE 54 HG12 -0.00 -0.01 -0.02 -0.04 1.49 1.43 3df401 ILE 54 HG13 -0.00 -0.20 -0.37 -0.04 1.21 0.60 3df401 ILE 54 HG23 -0.00 0.00 -0.06 -0.04 0.93 0.83 3df401 ILE 54 HD13 0.01 0.01 -0.07 -0.04 0.88 0.78 3df401 ALA 55 H -0.02 -0.02 0.18 -0.55 8.40 7.98 3df401 ALA 55 HA -0.04 0.10 0.48 -0.75 4.34 4.12 3df401 ALA 55 HB3 -0.02 -0.02 0.10 -0.04 1.41 1.43 3df401 LYS 56 H 0.01 0.06 0.12 -0.55 8.42 8.05 3df401 LYS 56 HA 0.03 0.04 0.27 -0.75 4.32 3.90 3df401 LYS 56 HB2 0.01 0.02 0.07 -0.04 1.87 1.93 3df401 LYS 56 HB3 0.02 -0.04 0.04 -0.04 1.79 1.77 3df401 LYS 56 HG2 0.01 -0.04 -0.11 -0.04 1.46 1.27 3df401 LYS 56 HG3 0.00 -0.19 -0.87 -0.04 1.46 0.36 3df401 LYS 56 HD2 0.00 -0.06 -0.07 -0.04 1.69 1.52 3df401 LYS 56 HD3 0.00 0.21 0.07 -0.04 1.68 1.92 3df401 LYS 56 HE2 0.00 -0.01 0.00 -0.04 2.99 2.95 3df401 LYS 56 HE3 0.01 0.01 0.02 -0.04 2.99 2.98