============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. PHE 12 1.000 119.749 2.587 2.114 -99.200 -91.000 HIS 15 0.900 118.354 8.767 -6.372 -99.200 -91.000 TRP 35 1.040 113.482 -0.871 -9.662 -99.200 -91.000 TRP6 35 1.020 114.225 -3.099 -9.880 -99.200 -91.000 HIS 57 0.900 147.096 -0.147 3.381 -99.200 -91.000 TYR 66 0.840 134.651 1.144 -3.747 -99.200 -91.000 PHE 74 1.000 148.212 1.867 10.724 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfeA5 GLY 1 HA2 0.00 -0.03 0.18 -0.51 4.01 3.65 1xfeA5 GLY 1 HA3 0.00 -0.05 0.13 -0.51 4.01 3.58 1xfeA5 ASN 2 H 0.00 0.16 0.09 -0.55 8.53 8.23 1xfeA5 ASN 2 HA 0.00 0.04 0.57 -0.75 4.76 4.61 1xfeA5 ASN 2 HB2 0.00 -0.00 0.12 -0.04 2.88 2.96 1xfeA5 ASN 2 HB3 0.00 0.02 -0.04 -0.04 2.79 2.73 1xfeA5 ASN 2 HD21 0.00 -0.02 0.01 -0.04 7.03 6.99 1xfeA5 ASN 2 HD22 0.00 -0.01 -0.02 -0.04 7.74 7.68 1xfeA5 VAL 3 H 0.00 0.13 0.21 -0.55 8.24 8.03 1xfeA5 VAL 3 HA 0.00 0.21 0.92 -0.75 4.13 4.50 1xfeA5 VAL 3 HB 0.00 0.02 -0.02 -0.04 2.12 2.08 1xfeA5 VAL 3 HG13 0.00 0.03 -0.16 -0.04 0.97 0.80 1xfeA5 VAL 3 HG23 0.00 -0.00 0.02 -0.04 0.95 0.93 1xfeA5 THR 4 H 0.00 0.23 0.13 -0.55 8.28 8.10 1xfeA5 THR 4 HA 0.00 0.11 0.95 -0.75 4.39 4.70 1xfeA5 THR 4 HB 0.00 0.20 -0.09 -0.04 4.32 4.39 1xfeA5 THR 4 HG23 0.00 0.03 -0.15 -0.04 1.22 1.06 1xfeA5 LEU 5 H 0.00 0.08 0.11 -0.55 8.37 8.02 1xfeA5 LEU 5 HA 0.00 0.17 0.59 -0.75 4.35 4.36 1xfeA5 LEU 5 HB2 0.00 -0.17 0.24 -0.04 1.64 1.67 1xfeA5 LEU 5 HB3 0.00 0.06 0.05 -0.04 1.64 1.71 1xfeA5 LEU 5 HG 0.00 0.01 0.01 -0.04 1.64 1.62 1xfeA5 LEU 5 HD13 0.00 0.01 0.03 -0.04 0.93 0.92 1xfeA5 LEU 5 HD23 0.00 0.02 -0.06 -0.04 0.89 0.81 1xfeA5 CYS 6 H 0.00 -0.09 0.16 -0.55 8.50 8.03 1xfeA5 CYS 6 HA 0.01 0.28 0.85 -0.75 4.58 4.97 1xfeA5 CYS 6 HB2 0.01 -0.05 0.00 -0.04 2.97 2.90 1xfeA5 CYS 6 HB3 0.01 -0.01 -0.05 -0.04 2.97 2.88 1xfeA5 GLU 7 H 0.00 -0.11 0.16 -0.55 8.60 8.11 1xfeA5 GLU 7 HA 0.00 0.09 0.47 -0.75 4.29 4.10 1xfeA5 GLU 7 HB2 0.00 -0.01 0.06 -0.04 2.09 2.10 1xfeA5 GLU 7 HB3 -0.00 0.05 0.08 -0.04 1.99 2.08 1xfeA5 GLU 7 HG2 -0.00 0.07 0.04 -0.04 2.34 2.40 1xfeA5 GLU 7 HG3 -0.00 -0.01 0.04 -0.04 2.34 2.33 1xfeA5 GLY 8 H 0.00 0.21 0.22 -0.55 8.43 8.31 1xfeA5 GLY 8 HA2 0.00 0.07 0.27 -0.51 4.01 3.84 1xfeA5 GLY 8 HA3 0.01 0.19 0.62 -0.51 4.01 4.32 1xfeA5 PRO 9 HA 0.01 0.12 0.47 -0.51 4.44 4.53 1xfeA5 PRO 9 HB2 0.01 0.06 0.06 -0.04 2.28 2.36 1xfeA5 PRO 9 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1xfeA5 PRO 9 HG2 0.01 0.05 0.00 -0.04 2.03 2.05 1xfeA5 PRO 9 HG3 0.01 0.07 0.06 -0.04 2.03 2.12 1xfeA5 PRO 9 HD2 0.01 0.14 0.18 -0.04 3.68 3.97 1xfeA5 PRO 9 HD3 0.01 0.14 0.16 -0.04 3.65 3.91 1xfeA5 ASN 10 H 0.02 0.07 -0.52 -0.55 8.53 7.55 1xfeA5 ASN 10 HA 0.04 0.23 0.89 -0.75 4.76 5.16 1xfeA5 ASN 10 HB2 0.02 -0.11 0.17 -0.04 2.88 2.92 1xfeA5 ASN 10 HB3 0.02 0.04 -0.06 -0.04 2.79 2.74 1xfeA5 ASN 10 HD21 0.02 -0.09 -0.10 -0.04 7.03 6.82 1xfeA5 ASN 10 HD22 0.01 0.09 -0.19 -0.04 7.74 7.61 1xfeA5 LYS 11 H 0.04 0.26 -0.25 -0.55 8.42 7.92 1xfeA5 LYS 11 HA 0.06 0.21 0.68 -0.75 4.32 4.52 1xfeA5 LYS 11 HB2 0.02 -0.01 0.14 -0.04 1.87 1.97 1xfeA5 LYS 11 HB3 0.01 -0.01 0.09 -0.04 1.79 1.84 1xfeA5 LYS 11 HG2 0.04 -0.02 0.06 -0.04 1.46 1.50 1xfeA5 LYS 11 HG3 0.01 -0.14 -0.32 -0.04 1.46 0.97 1xfeA5 LYS 11 HD2 -0.02 -0.01 -0.18 -0.04 1.69 1.44 1xfeA5 LYS 11 HD3 -0.00 -0.04 -0.29 -0.04 1.68 1.31 1xfeA5 LYS 11 HE2 -0.00 0.01 -0.17 -0.04 2.99 2.79 1xfeA5 LYS 11 HE3 -0.00 -0.07 -0.14 -0.04 2.99 2.74 1xfeA5 PHE 12 H 0.12 0.27 0.28 -0.55 8.34 8.45 1xfeA5 PHE 12 HA -0.00 0.06 0.57 -0.75 4.62 4.49 1xfeA5 PHE 12 HB2 -0.01 -0.06 -0.55 -0.04 3.15 2.49 1xfeA5 PHE 12 HB3 -0.01 -0.08 -0.41 -0.04 3.06 2.51 1xfeA5 PHE 12 HD2 -0.01 -0.03 -0.24 -0.04 7.28 6.96 1xfeA5 PHE 12 HE2 -0.01 -0.01 -0.02 -0.04 7.38 7.30 1xfeA5 PHE 12 HZ -0.01 0.06 0.03 -0.04 7.32 7.36 1xfeA5 LYS 13 H -0.47 0.21 0.13 -0.55 8.42 7.74 1xfeA5 LYS 13 HA 0.08 0.29 0.91 -0.75 4.32 4.85 1xfeA5 LYS 13 HB2 -0.00 0.01 -0.06 -0.04 1.87 1.78 1xfeA5 LYS 13 HB3 -0.04 -0.01 -0.12 -0.04 1.79 1.59 1xfeA5 LYS 13 HG2 -0.11 0.01 -0.04 -0.04 1.46 1.28 1xfeA5 LYS 13 HG3 -0.27 -0.03 0.10 -0.04 1.46 1.22 1xfeA5 LYS 13 HD2 -0.07 0.01 -0.11 -0.04 1.69 1.47 1xfeA5 LYS 13 HD3 0.00 0.01 -0.51 -0.04 1.68 1.15 1xfeA5 LYS 13 HE2 -0.00 0.01 -0.11 -0.04 2.99 2.86 1xfeA5 LYS 13 HE3 -0.02 -0.01 -0.08 -0.04 2.99 2.84 1xfeA5 CYS 14 H 0.10 0.27 0.12 -0.55 8.50 8.44 1xfeA5 CYS 14 HA 0.20 0.28 0.82 -0.75 4.58 5.12 1xfeA5 CYS 14 HB2 0.10 0.32 0.07 -0.04 2.97 3.41 1xfeA5 CYS 14 HB3 0.09 -0.26 0.04 -0.04 2.97 2.80 1xfeA5 HIS 15 H 0.19 0.08 0.14 -0.55 8.41 8.27 1xfeA5 HIS 15 HA 0.03 0.20 0.40 -0.75 4.63 4.50 1xfeA5 HIS 15 HB2 0.06 -0.16 0.16 -0.04 3.26 3.29 1xfeA5 HIS 15 HB3 0.05 0.06 -0.02 -0.04 3.20 3.24 1xfeA5 HIS 15 HD2 0.04 0.02 0.02 -0.04 6.97 7.00 1xfeA5 HIS 15 HE1 0.02 0.05 0.01 -0.04 7.75 7.78 1xfeA5 SER 16 H 0.12 -0.09 -0.34 -0.55 8.46 7.60 1xfeA5 SER 16 HA 0.04 0.28 0.68 -0.75 4.49 4.73 1xfeA5 SER 16 HB2 0.07 -0.16 0.08 -0.04 3.95 3.90 1xfeA5 SER 16 HB3 0.05 -0.00 0.07 -0.04 3.93 4.01 1xfeA5 GLY 17 H 0.05 0.45 -0.62 -0.55 8.43 7.76 1xfeA5 GLY 17 HA2 0.02 0.08 0.25 -0.51 4.01 3.85 1xfeA5 GLY 17 HA3 0.01 0.09 0.36 -0.51 4.01 3.96 1xfeA5 GLU 18 H 0.06 -0.13 -0.38 -0.55 8.60 7.60 1xfeA5 GLU 18 HA 0.03 0.20 0.69 -0.75 4.29 4.46 1xfeA5 GLU 18 HB2 0.05 -0.25 0.05 -0.04 2.09 1.89 1xfeA5 GLU 18 HB3 0.03 0.12 -0.11 -0.04 1.99 1.99 1xfeA5 GLU 18 HG2 0.02 0.12 -0.02 -0.04 2.34 2.42 1xfeA5 GLU 18 HG3 0.03 -0.02 -0.08 -0.04 2.34 2.23 1xfeA5 CYS 19 H 0.03 0.19 0.20 -0.55 8.50 8.37 1xfeA5 CYS 19 HA 0.06 0.29 0.82 -0.75 4.58 5.00 1xfeA5 CYS 19 HB2 0.02 -0.02 0.08 -0.04 2.97 3.02 1xfeA5 CYS 19 HB3 0.02 -0.02 0.20 -0.04 2.97 3.12 1xfeA5 ILE 20 H 0.13 0.96 0.42 -0.55 8.25 9.21 1xfeA5 ILE 20 HA 0.02 0.15 0.75 -0.75 4.18 4.35 1xfeA5 ILE 20 HB -0.04 -0.04 0.05 -0.04 1.89 1.82 1xfeA5 ILE 20 HG12 0.08 0.00 -0.30 -0.04 1.49 1.24 1xfeA5 ILE 20 HG13 0.17 0.02 -0.31 -0.04 1.21 1.05 1xfeA5 ILE 20 HG23 -0.01 0.04 -0.24 -0.04 0.93 0.69 1xfeA5 ILE 20 HD13 -0.16 0.00 -0.24 -0.04 0.88 0.45 1xfeA5 THR 21 H -0.01 0.10 0.13 -0.55 8.28 7.95 1xfeA5 THR 21 HA 0.06 0.46 0.89 -0.75 4.39 5.05 1xfeA5 THR 21 HB 0.01 0.18 0.18 -0.04 4.32 4.64 1xfeA5 THR 21 HG23 -0.00 0.01 0.05 -0.04 1.22 1.23 1xfeA5 LEU 22 H 0.08 0.40 -0.05 -0.55 8.37 8.26 1xfeA5 LEU 22 HA -0.21 0.06 0.30 -0.75 4.35 3.75 1xfeA5 LEU 22 HB2 0.14 0.01 0.04 -0.04 1.64 1.79 1xfeA5 LEU 22 HB3 0.29 0.16 -0.01 -0.04 1.64 2.04 1xfeA5 LEU 22 HG 0.05 -0.16 0.06 -0.04 1.64 1.54 1xfeA5 LEU 22 HD13 0.02 -0.00 -0.23 -0.04 0.93 0.68 1xfeA5 LEU 22 HD23 0.07 0.03 0.08 -0.04 0.89 1.03 1xfeA5 ASP 23 H -0.02 0.05 -0.28 -0.55 8.40 7.61 1xfeA5 ASP 23 HA -0.03 0.09 0.34 -0.75 4.63 4.29 1xfeA5 ASP 23 HB2 -0.03 -0.14 0.08 -0.04 2.71 2.57 1xfeA5 ASP 23 HB3 -0.03 0.06 -0.02 -0.04 2.70 2.66 1xfeA5 LYS 24 H -0.07 0.07 -0.14 -0.55 8.42 7.72 1xfeA5 LYS 24 HA -0.07 0.11 0.36 -0.75 4.32 3.96 1xfeA5 LYS 24 HB2 -0.10 -0.04 0.09 -0.04 1.87 1.78 1xfeA5 LYS 24 HB3 -0.07 -0.01 0.05 -0.04 1.79 1.73 1xfeA5 LYS 24 HG2 -0.08 -0.01 -0.01 -0.04 1.46 1.32 1xfeA5 LYS 24 HG3 -0.07 -0.07 0.02 -0.04 1.46 1.30 1xfeA5 LYS 24 HD2 -0.17 0.28 -0.26 -0.04 1.69 1.50 1xfeA5 LYS 24 HD3 -0.15 -0.09 -0.41 -0.04 1.68 0.99 1xfeA5 LYS 24 HE2 -0.08 -0.18 0.04 -0.04 2.99 2.73 1xfeA5 LYS 24 HE3 -0.14 -0.05 -0.13 -0.04 2.99 2.62 1xfeA5 VAL 25 H -0.17 0.26 -1.16 -0.55 8.24 6.63 1xfeA5 VAL 25 HA -0.30 -0.14 0.31 -0.75 4.13 3.25 1xfeA5 VAL 25 HB -0.31 0.38 0.17 -0.04 2.12 2.31 1xfeA5 VAL 25 HG13 -0.15 0.01 -0.17 -0.04 0.97 0.61 1xfeA5 VAL 25 HG23 -1.25 -0.02 -0.03 -0.04 0.95 -0.39 1xfeA5 CYS 26 H -0.18 0.05 0.07 -0.55 8.50 7.89 1xfeA5 CYS 26 HA -0.08 -0.04 0.33 -0.75 4.58 4.03 1xfeA5 CYS 26 HB2 -0.05 0.01 -0.17 -0.04 2.97 2.72 1xfeA5 CYS 26 HB3 -0.05 0.22 0.14 -0.04 2.97 3.23 1xfeA5 ASN 27 H -0.13 0.03 -0.13 -0.55 8.53 7.75 1xfeA5 ASN 27 HA -0.06 0.09 0.32 -0.75 4.76 4.36 1xfeA5 ASN 27 HB2 -0.08 -0.28 0.16 -0.04 2.88 2.64 1xfeA5 ASN 27 HB3 -0.10 0.22 0.11 -0.04 2.79 2.99 1xfeA5 ASN 27 HD21 -0.11 -0.08 -0.09 -0.04 7.03 6.72 1xfeA5 ASN 27 HD22 -0.17 -0.02 -0.45 -0.04 7.74 7.06 1xfeA5 MET 28 H -0.05 0.05 0.15 -0.55 8.47 8.07 1xfeA5 MET 28 HA -0.02 0.20 0.61 -0.75 4.52 4.55 1xfeA5 MET 28 HB2 -0.00 0.01 0.07 -0.04 2.15 2.18 1xfeA5 MET 28 HB3 -0.02 0.03 0.09 -0.04 2.03 2.09 1xfeA5 MET 28 HG2 -0.04 -0.08 0.12 -0.04 2.63 2.59 1xfeA5 MET 28 HG3 -0.02 0.01 -0.16 -0.04 2.56 2.34 1xfeA5 MET 28 HE3 -0.01 -0.00 -0.03 -0.04 2.10 2.01 1xfeA5 ALA 29 H -0.08 -0.05 -0.04 -0.55 8.40 7.69 1xfeA5 ALA 29 HA -0.07 0.19 0.73 -0.75 4.34 4.44 1xfeA5 ALA 29 HB3 -0.07 -0.00 0.03 -0.04 1.41 1.33 1xfeA5 ARG 30 H -0.16 0.12 0.11 -0.55 8.46 7.97 1xfeA5 ARG 30 HA -0.78 0.04 0.51 -0.75 4.34 3.36 1xfeA5 ARG 30 HB2 -0.23 0.03 0.12 -0.04 1.90 1.78 1xfeA5 ARG 30 HB3 -0.18 0.01 0.06 -0.04 1.80 1.65 1xfeA5 ARG 30 HG2 -0.47 0.02 -0.05 -0.04 1.67 1.13 1xfeA5 ARG 30 HG3 -1.57 -0.04 0.09 -0.04 1.67 0.11 1xfeA5 ARG 30 HD2 0.27 0.06 0.06 -0.04 3.22 3.56 1xfeA5 ARG 30 HD3 0.38 -0.00 0.02 -0.04 3.22 3.58 1xfeA5 ASP 31 H -0.48 0.00 0.21 -0.55 8.40 7.58 1xfeA5 ASP 31 HA -0.16 0.26 0.86 -0.75 4.63 4.83 1xfeA5 ASP 31 HB2 -0.24 -0.03 0.02 -0.04 2.71 2.42 1xfeA5 ASP 31 HB3 -0.17 -0.04 -0.09 -0.04 2.70 2.36 1xfeA5 CYS 32 H -0.36 0.01 0.18 -0.55 8.50 7.77 1xfeA5 CYS 32 HA -0.07 0.34 0.87 -0.75 4.58 4.97 1xfeA5 CYS 32 HB2 -0.10 -0.10 0.06 -0.04 2.97 2.78 1xfeA5 CYS 32 HB3 0.00 -0.25 0.13 -0.04 2.97 2.81 1xfeA5 ARG 33 H 0.03 0.14 0.17 -0.55 8.46 8.25 1xfeA5 ARG 33 HA 0.11 0.25 0.62 -0.75 4.34 4.57 1xfeA5 ARG 33 HB2 0.08 -0.04 0.09 -0.04 1.90 1.98 1xfeA5 ARG 33 HB3 0.09 0.10 0.07 -0.04 1.80 2.01 1xfeA5 ARG 33 HG2 0.04 0.09 0.01 -0.04 1.67 1.77 1xfeA5 ARG 33 HG3 0.03 -0.00 -0.07 -0.04 1.67 1.58 1xfeA5 ARG 33 HD2 0.02 0.09 0.02 -0.04 3.22 3.31 1xfeA5 ARG 33 HD3 0.03 -0.18 0.12 -0.04 3.22 3.15 1xfeA5 ASP 34 H 0.11 -0.07 0.07 -0.55 8.40 7.97 1xfeA5 ASP 34 HA 0.19 0.30 0.60 -0.75 4.63 4.97 1xfeA5 ASP 34 HB2 0.15 -0.21 0.12 -0.04 2.71 2.74 1xfeA5 ASP 34 HB3 0.16 0.08 0.07 -0.04 2.70 2.97 1xfeA5 TRP 35 H 0.15 -0.03 -0.58 -0.55 7.97 6.97 1xfeA5 TRP 35 HA -0.01 -0.06 0.23 -0.75 4.62 4.02 1xfeA5 TRP 35 HB2 -0.01 0.26 -0.29 -0.04 3.23 3.15 1xfeA5 TRP 35 HB3 -0.02 0.08 0.17 -0.04 3.23 3.42 1xfeA5 TRP 35 HD1 0.00 0.13 -0.33 -0.04 7.22 6.98 1xfeA5 TRP 35 HE1 -0.00 0.02 0.01 -0.04 10.20 10.18 1xfeA5 TRP 35 HE3 -0.02 0.12 0.10 -0.04 7.59 7.75 1xfeA5 TRP 35 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1xfeA5 TRP 35 HZ3 -0.01 0.06 0.00 -0.04 7.13 7.14 1xfeA5 TRP 35 HH2 -0.01 0.04 -0.02 -0.04 7.19 7.16 1xfeA5 SER 36 H 0.09 -0.14 -0.47 -0.55 8.46 7.39 1xfeA5 SER 36 HA -0.06 0.24 0.35 -0.75 4.49 4.26 1xfeA5 SER 36 HB2 -0.30 0.11 0.06 -0.04 3.95 3.78 1xfeA5 SER 36 HB3 0.03 -0.35 0.12 -0.04 3.93 3.70 1xfeA5 ASP 37 H -0.01 -0.16 -0.24 -0.55 8.40 7.45 1xfeA5 ASP 37 HA 0.01 0.21 0.45 -0.75 4.63 4.55 1xfeA5 ASP 37 HB2 -0.06 -0.12 -0.02 -0.04 2.71 2.47 1xfeA5 ASP 37 HB3 -0.17 -0.04 -0.08 -0.04 2.70 2.36 1xfeA5 GLU 38 H -0.05 -0.12 -0.46 -0.55 8.60 7.43 1xfeA5 GLU 38 HA -0.05 0.22 0.80 -0.75 4.29 4.51 1xfeA5 GLU 38 HB2 -0.21 -0.12 0.14 -0.04 2.09 1.86 1xfeA5 GLU 38 HB3 -0.02 0.12 0.08 -0.04 1.99 2.13 1xfeA5 GLU 38 HG2 -0.39 0.14 -0.05 -0.04 2.34 2.00 1xfeA5 GLU 38 HG3 -0.17 0.09 -0.06 -0.04 2.34 2.16 1xfeA5 PRO 39 HA 0.09 0.07 0.52 -0.51 4.44 4.60 1xfeA5 PRO 39 HB2 0.04 -0.22 0.12 -0.04 2.28 2.17 1xfeA5 PRO 39 HB3 0.03 0.08 0.08 -0.04 2.02 2.17 1xfeA5 PRO 39 HG2 0.03 0.14 0.07 -0.04 2.03 2.23 1xfeA5 PRO 39 HG3 0.04 0.06 0.06 -0.04 2.03 2.15 1xfeA5 PRO 39 HD2 0.00 0.17 0.06 -0.04 3.68 3.86 1xfeA5 PRO 39 HD3 0.02 0.14 -0.69 -0.04 3.65 3.08 1xfeA5 ILE 40 H 0.12 0.31 0.27 -0.55 8.25 8.39 1xfeA5 ILE 40 HA 0.07 0.13 0.34 -0.75 4.18 3.97 1xfeA5 ILE 40 HB 0.05 -0.08 0.12 -0.04 1.89 1.93 1xfeA5 ILE 40 HG12 0.16 0.06 0.06 -0.04 1.49 1.73 1xfeA5 ILE 40 HG13 0.18 0.06 0.19 -0.04 1.21 1.60 1xfeA5 ILE 40 HG23 0.04 0.02 -0.01 -0.04 0.93 0.94 1xfeA5 ILE 40 HD13 0.05 -0.01 0.04 -0.04 0.88 0.92 1xfeA5 LYS 41 H 0.04 0.04 -0.16 -0.55 8.42 7.78 1xfeA5 LYS 41 HA 0.03 0.12 0.42 -0.75 4.32 4.13 1xfeA5 LYS 41 HB2 0.02 -0.04 0.09 -0.04 1.87 1.90 1xfeA5 LYS 41 HB3 0.03 0.02 -0.05 -0.04 1.79 1.75 1xfeA5 LYS 41 HG2 0.03 0.01 -0.03 -0.04 1.46 1.43 1xfeA5 LYS 41 HG3 0.02 0.03 0.06 -0.04 1.46 1.53 1xfeA5 LYS 41 HD2 0.01 -0.01 0.01 -0.04 1.69 1.66 1xfeA5 LYS 41 HD3 0.01 -0.01 0.00 -0.04 1.68 1.64 1xfeA5 LYS 41 HE2 0.02 0.02 -0.01 -0.04 2.99 2.98 1xfeA5 LYS 41 HE3 0.01 -0.01 -0.00 -0.04 2.99 2.95 1xfeA5 GLU 42 H 0.04 0.03 -0.30 -0.55 8.60 7.82 1xfeA5 GLU 42 HA 0.05 0.07 0.63 -0.75 4.29 4.28 1xfeA5 GLU 42 HB2 0.03 0.09 0.07 -0.04 2.09 2.24 1xfeA5 GLU 42 HB3 0.03 -0.07 0.05 -0.04 1.99 1.97 1xfeA5 GLU 42 HG2 0.02 0.01 -0.03 -0.04 2.34 2.29 1xfeA5 GLU 42 HG3 0.03 -0.00 -0.12 -0.04 2.34 2.21 1xfeA5 CYS 43 H 0.04 0.18 -0.49 -0.55 8.50 7.68 1xfeA5 CYS 43 HA 0.03 0.16 1.01 -0.75 4.58 5.03 1xfeA5 CYS 43 HB2 0.04 -0.01 0.09 -0.04 2.97 3.04 1xfeA5 CYS 43 HB3 0.03 -0.06 -0.02 -0.04 2.97 2.87 1xfeA5 GLY 44 H 0.03 0.13 0.12 -0.55 8.43 8.17 1xfeA5 GLY 44 HA2 0.02 -0.02 0.24 -0.51 4.01 3.74 1xfeA5 GLY 44 HA3 0.02 0.10 0.40 -0.51 4.01 4.03 1xfeA5 THR 45 H 0.04 0.14 -0.84 -0.55 8.28 7.08 1xfeA5 THR 45 HA 0.03 0.08 0.39 -0.75 4.39 4.14 1xfeA5 THR 45 HB 0.08 -0.17 0.07 -0.04 4.32 4.27 1xfeA5 THR 45 HG23 0.05 0.04 0.00 -0.04 1.22 1.27 1xfeA5 ASN 46 H 0.01 0.31 0.16 -0.55 8.53 8.47 1xfeA5 ASN 46 HA 0.00 0.02 0.44 -0.75 4.76 4.48 1xfeA5 ASN 46 HB2 0.00 0.08 0.09 -0.04 2.88 3.01 1xfeA5 ASN 46 HB3 -0.00 0.05 0.18 -0.04 2.79 2.98 1xfeA5 ASN 46 HD21 -0.01 0.05 0.01 -0.04 7.03 7.04 1xfeA5 ASN 46 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.62 1xfeA5 GLU 47 H -0.00 0.71 0.04 -0.55 8.60 8.80 1xfeA5 GLU 47 HA -0.07 0.16 0.48 -0.75 4.29 4.11 1xfeA5 GLU 47 HB2 -0.21 -0.02 0.02 -0.04 2.09 1.84 1xfeA5 GLU 47 HB3 -0.15 0.03 0.03 -0.04 1.99 1.86 1xfeA5 GLU 47 HG2 0.06 0.01 -0.06 -0.04 2.34 2.31 1xfeA5 GLU 47 HG3 0.05 -0.07 -0.29 -0.04 2.34 1.98 1xfeA5 CYS 48 H -0.13 0.11 -0.08 -0.55 8.50 7.85 1xfeA5 CYS 48 HA -0.28 0.05 0.38 -0.75 4.58 3.98 1xfeA5 CYS 48 HB2 -0.05 -0.10 0.12 -0.04 2.97 2.89 1xfeA5 CYS 48 HB3 -0.06 0.11 -0.07 -0.04 2.97 2.91 1xfeA5 LEU 49 H -0.05 0.14 -0.09 -0.55 8.37 7.82 1xfeA5 LEU 49 HA -0.03 0.07 0.19 -0.75 4.35 3.83 1xfeA5 LEU 49 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.54 1xfeA5 LEU 49 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 1xfeA5 LEU 49 HG -0.02 -0.09 0.05 -0.04 1.64 1.55 1xfeA5 LEU 49 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1xfeA5 LEU 49 HD23 -0.01 0.01 -0.02 -0.04 0.89 0.83 1xfeA5 ASP 50 H -0.07 -0.11 -1.56 -0.55 8.40 6.11 1xfeA5 ASP 50 HA -0.03 0.02 0.27 -0.75 4.63 4.14 1xfeA5 ASP 50 HB2 -0.06 0.05 0.18 -0.04 2.71 2.84 1xfeA5 ASP 50 HB3 -0.07 0.16 0.02 -0.04 2.70 2.76 1xfeA5 ASN 51 H -0.05 0.17 -0.69 -0.55 8.53 7.41 1xfeA5 ASN 51 HA -0.02 0.23 0.79 -0.75 4.76 5.00 1xfeA5 ASN 51 HB2 -0.02 -0.04 0.13 -0.04 2.88 2.91 1xfeA5 ASN 51 HB3 -0.03 0.13 -0.12 -0.04 2.79 2.72 1xfeA5 ASN 51 HD21 -0.02 0.10 -0.09 -0.04 7.03 6.98 1xfeA5 ASN 51 HD22 -0.04 -0.04 -0.52 -0.04 7.74 7.10 1xfeA5 ASN 52 H -0.01 0.08 0.07 -0.55 8.53 8.13 1xfeA5 ASN 52 HA 0.00 0.17 0.60 -0.75 4.76 4.77 1xfeA5 ASN 52 HB2 0.03 0.10 0.04 -0.04 2.88 3.01 1xfeA5 ASN 52 HB3 0.01 -0.01 0.06 -0.04 2.79 2.81 1xfeA5 ASN 52 HD21 0.05 0.42 -0.56 -0.04 7.03 6.90 1xfeA5 ASN 52 HD22 0.02 -0.16 -0.62 -0.04 7.74 6.94 1xfeA5 GLY 53 H -0.01 -0.16 -0.08 -0.55 8.43 7.63 1xfeA5 GLY 53 HA2 0.00 0.17 0.22 -0.51 4.01 3.89 1xfeA5 GLY 53 HA3 0.03 0.18 -0.05 -0.51 4.01 3.67 1xfeA5 GLY 54 H -0.06 0.07 0.01 -0.55 8.43 7.91 1xfeA5 GLY 54 HA2 -0.20 0.31 0.57 -0.51 4.01 4.17 1xfeA5 GLY 54 HA3 -0.15 -0.06 0.48 -0.51 4.01 3.76 1xfeA5 CYS 55 H -0.03 0.22 -1.21 -0.55 8.50 6.94 1xfeA5 CYS 55 HA 0.01 0.18 0.77 -0.75 4.58 4.79 1xfeA5 CYS 55 HB2 0.01 -0.10 -0.03 -0.04 2.97 2.81 1xfeA5 CYS 55 HB3 0.01 0.13 0.03 -0.04 2.97 3.10 1xfeA5 SER 56 H -0.00 0.03 -0.15 -0.55 8.46 7.79 1xfeA5 SER 56 HA 0.04 0.07 0.47 -0.75 4.49 4.32 1xfeA5 SER 56 HB2 -0.18 0.10 0.04 -0.04 3.95 3.86 1xfeA5 SER 56 HB3 -0.23 -0.02 0.06 -0.04 3.93 3.70 1xfeA5 HIS 57 H -0.04 0.13 0.12 -0.55 8.41 8.07 1xfeA5 HIS 57 HA 0.01 0.27 0.97 -0.75 4.63 5.12 1xfeA5 HIS 57 HB2 0.02 0.02 0.29 -0.04 3.26 3.55 1xfeA5 HIS 57 HB3 0.01 0.02 0.09 -0.04 3.20 3.28 1xfeA5 HIS 57 HD2 0.07 -0.02 0.06 -0.04 6.97 7.04 1xfeA5 HIS 57 HE1 0.05 0.02 0.02 -0.04 7.75 7.79 1xfeA5 VAL 58 H 0.10 0.33 0.23 -0.55 8.24 8.35 1xfeA5 VAL 58 HA 0.03 0.20 1.00 -0.75 4.13 4.61 1xfeA5 VAL 58 HB 0.02 -0.02 -0.07 -0.04 2.12 2.01 1xfeA5 VAL 58 HG13 0.02 0.02 -0.05 -0.04 0.97 0.92 1xfeA5 VAL 58 HG23 0.04 -0.00 -0.11 -0.04 0.95 0.84 1xfeA5 CYS 59 H 0.01 0.22 0.09 -0.55 8.50 8.27 1xfeA5 CYS 59 HA 0.03 0.06 1.17 -0.75 4.58 5.09 1xfeA5 CYS 59 HB2 -0.00 -0.09 0.02 -0.04 2.97 2.86 1xfeA5 CYS 59 HB3 -0.05 0.06 0.12 -0.04 2.97 3.07 1xfeA5 ASN 60 H 0.06 0.56 0.21 -0.55 8.53 8.82 1xfeA5 ASN 60 HA 0.03 0.10 0.78 -0.75 4.76 4.92 1xfeA5 ASN 60 HB2 0.04 0.02 0.05 -0.04 2.88 2.96 1xfeA5 ASN 60 HB3 0.05 -0.01 0.03 -0.04 2.79 2.81 1xfeA5 ASN 60 HD21 0.02 -0.00 -0.05 -0.04 7.03 6.96 1xfeA5 ASN 60 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 1xfeA5 ASP 61 H 0.04 0.21 0.15 -0.55 8.40 8.25 1xfeA5 ASP 61 HA 0.17 0.03 0.78 -0.75 4.63 4.86 1xfeA5 ASP 61 HB2 0.02 -0.11 0.14 -0.04 2.71 2.72 1xfeA5 ASP 61 HB3 0.04 0.06 0.06 -0.04 2.70 2.82 1xfeA5 LEU 62 H 0.10 0.30 0.10 -0.55 8.37 8.33 1xfeA5 LEU 62 HA 0.04 0.15 0.82 -0.75 4.35 4.61 1xfeA5 LEU 62 HB2 0.05 0.53 0.18 -0.04 1.64 2.35 1xfeA5 LEU 62 HB3 0.04 -0.12 0.10 -0.04 1.64 1.62 1xfeA5 LEU 62 HG 0.05 0.02 -0.08 -0.04 1.64 1.58 1xfeA5 LEU 62 HD13 0.04 0.00 -0.01 -0.04 0.93 0.91 1xfeA5 LEU 62 HD23 0.03 0.01 -0.11 -0.04 0.89 0.78 1xfeA5 LYS 63 H 0.03 0.20 0.17 -0.55 8.42 8.26 1xfeA5 LYS 63 HA 0.03 -0.19 0.56 -0.75 4.32 3.97 1xfeA5 LYS 63 HB2 0.00 0.02 0.15 -0.04 1.87 2.01 1xfeA5 LYS 63 HB3 -0.00 0.10 0.02 -0.04 1.79 1.87 1xfeA5 LYS 63 HG2 0.01 -0.01 0.12 -0.04 1.46 1.54 1xfeA5 LYS 63 HG3 0.01 -0.08 0.12 -0.04 1.46 1.47 1xfeA5 LYS 63 HD2 -0.00 -0.05 0.05 -0.04 1.69 1.65 1xfeA5 LYS 63 HD3 -0.01 0.15 0.05 -0.04 1.68 1.83 1xfeA5 LYS 63 HE2 -0.00 0.06 0.03 -0.04 2.99 3.04 1xfeA5 LYS 63 HE3 0.00 -0.08 0.01 -0.04 2.99 2.88 1xfeA5 ILE 64 H 0.04 -0.02 -0.49 -0.55 8.25 7.23 1xfeA5 ILE 64 HA 0.05 0.24 0.86 -0.75 4.18 4.58 1xfeA5 ILE 64 HB 0.06 0.01 -0.07 -0.04 1.89 1.85 1xfeA5 ILE 64 HG12 0.30 -0.06 0.11 -0.04 1.49 1.80 1xfeA5 ILE 64 HG13 0.11 0.01 0.19 -0.04 1.21 1.48 1xfeA5 ILE 64 HG23 0.14 -0.02 -0.02 -0.04 0.93 0.99 1xfeA5 ILE 64 HD13 0.16 -0.00 0.07 -0.04 0.88 1.07 1xfeA5 GLY 65 H 0.04 0.52 -0.24 -0.55 8.43 8.21 1xfeA5 GLY 65 HA2 -0.04 -0.04 0.40 -0.51 4.01 3.82 1xfeA5 GLY 65 HA3 -0.04 0.20 0.88 -0.51 4.01 4.54 1xfeA5 TYR 66 H -0.22 0.15 0.21 -0.55 8.29 7.87 1xfeA5 TYR 66 HA 0.01 0.07 1.13 -0.75 4.56 5.02 1xfeA5 TYR 66 HB2 0.01 0.00 -0.13 -0.04 3.06 2.90 1xfeA5 TYR 66 HB3 0.01 -0.02 0.12 -0.04 2.98 3.06 1xfeA5 TYR 66 HD2 0.01 0.02 -0.31 -0.04 7.15 6.82 1xfeA5 TYR 66 HE2 0.01 0.04 -0.03 -0.04 6.85 6.82 1xfeA5 GLU 67 H 0.15 0.85 0.40 -0.55 8.60 9.45 1xfeA5 GLU 67 HA 0.07 0.21 0.94 -0.75 4.29 4.76 1xfeA5 GLU 67 HB2 0.04 0.04 -0.03 -0.04 2.09 2.10 1xfeA5 GLU 67 HB3 0.02 0.02 0.07 -0.04 1.99 2.06 1xfeA5 GLU 67 HG2 0.06 0.07 0.15 -0.04 2.34 2.57 1xfeA5 GLU 67 HG3 0.03 -0.01 -0.01 -0.04 2.34 2.31 1xfeA5 CYS 68 H 0.06 0.18 0.13 -0.55 8.50 8.33 1xfeA5 CYS 68 HA 0.06 0.06 0.88 -0.75 4.58 4.83 1xfeA5 CYS 68 HB2 0.02 0.02 -0.14 -0.04 2.97 2.82 1xfeA5 CYS 68 HB3 0.02 -0.01 -0.10 -0.04 2.97 2.83 1xfeA5 LEU 69 H 0.02 0.55 0.46 -0.55 8.37 8.85 1xfeA5 LEU 69 HA 0.01 0.15 0.97 -0.75 4.35 4.73 1xfeA5 LEU 69 HB2 0.02 0.05 0.06 -0.04 1.64 1.72 1xfeA5 LEU 69 HB3 0.01 -0.03 0.05 -0.04 1.64 1.63 1xfeA5 LEU 69 HG 0.03 -0.11 -0.14 -0.04 1.64 1.38 1xfeA5 LEU 69 HD13 0.01 -0.01 -0.14 -0.04 0.93 0.76 1xfeA5 LEU 69 HD23 0.02 0.07 -0.33 -0.04 0.89 0.61 1xfeA5 CYS 70 H 0.00 0.26 0.19 -0.55 8.50 8.40 1xfeA5 CYS 70 HA 0.04 0.08 0.69 -0.75 4.58 4.63 1xfeA5 CYS 70 HB2 0.07 0.10 -0.13 -0.04 2.97 2.98 1xfeA5 CYS 70 HB3 0.10 0.01 0.01 -0.04 2.97 3.05 1xfeA5 PRO 71 HA -0.24 -0.00 0.37 -0.51 4.44 4.06 1xfeA5 PRO 71 HB2 -2.13 0.13 -0.05 -0.04 2.28 0.19 1xfeA5 PRO 71 HB3 -0.61 -0.00 0.12 -0.04 2.02 1.48 1xfeA5 PRO 71 HG2 -0.52 0.08 0.04 -0.04 2.03 1.59 1xfeA5 PRO 71 HG3 -0.23 0.03 0.07 -0.04 2.03 1.85 1xfeA5 PRO 71 HD2 0.04 0.13 0.11 -0.04 3.68 3.92 1xfeA5 PRO 71 HD3 0.08 0.09 0.18 -0.04 3.65 3.96 1xfeA5 ASP 72 H -0.19 0.06 0.17 -0.55 8.40 7.89 1xfeA5 ASP 72 HA -0.02 0.08 0.47 -0.75 4.63 4.41 1xfeA5 ASP 72 HB2 -0.05 0.00 0.17 -0.04 2.71 2.79 1xfeA5 ASP 72 HB3 -0.02 0.02 0.02 -0.04 2.70 2.68 1xfeA5 GLY 73 H 0.06 0.12 0.17 -0.55 8.43 8.24 1xfeA5 GLY 73 HA2 0.10 -0.01 0.31 -0.51 4.01 3.91 1xfeA5 GLY 73 HA3 0.16 0.05 0.37 -0.51 4.01 4.07 1xfeA5 PHE 74 H 0.26 0.20 -0.51 -0.55 8.34 7.74 1xfeA5 PHE 74 HA 0.02 0.14 0.82 -0.75 4.62 4.84 1xfeA5 PHE 74 HB2 0.03 0.24 -0.12 -0.04 3.15 3.25 1xfeA5 PHE 74 HB3 0.02 -0.02 -0.21 -0.04 3.06 2.82 1xfeA5 PHE 74 HD2 0.06 -0.06 -0.44 -0.04 7.28 6.80 1xfeA5 PHE 74 HE2 0.04 -0.05 -0.06 -0.04 7.38 7.27 1xfeA5 PHE 74 HZ 0.02 -0.06 -0.03 -0.04 7.32 7.21 1xfeA5 GLN 75 H 0.00 0.14 0.11 -0.55 8.47 8.18 1xfeA5 GLN 75 HA 0.04 0.18 0.77 -0.75 4.36 4.60 1xfeA5 GLN 75 HB2 -0.02 -0.04 0.15 -0.04 2.15 2.20 1xfeA5 GLN 75 HB3 0.00 0.03 -0.07 -0.04 2.02 1.94 1xfeA5 GLN 75 HG2 -0.00 0.00 -0.03 -0.04 2.40 2.33 1xfeA5 GLN 75 HG3 0.01 0.04 -0.04 -0.04 2.39 2.36 1xfeA5 GLN 75 HE21 0.03 0.01 -0.15 -0.04 6.97 6.82 1xfeA5 GLN 75 HE22 0.04 -0.00 -0.28 -0.04 7.69 7.41 1xfeA5 LEU 76 H 0.03 0.24 0.11 -0.55 8.37 8.21 1xfeA5 LEU 76 HA -0.00 -0.14 0.81 -0.75 4.35 4.26 1xfeA5 LEU 76 HB2 0.01 -0.07 -0.04 -0.04 1.64 1.50 1xfeA5 LEU 76 HB3 0.01 -0.05 0.14 -0.04 1.64 1.70 1xfeA5 LEU 76 HG -0.01 0.32 -0.39 -0.04 1.64 1.52 1xfeA5 LEU 76 HD13 -0.03 -0.11 -0.67 -0.04 0.93 0.07 1xfeA5 LEU 76 HD23 0.01 -0.03 -0.08 -0.04 0.89 0.75 1xfeA5 VAL 77 H -0.01 0.06 0.06 -0.55 8.24 7.79 1xfeA5 VAL 77 HA -0.00 0.02 0.58 -0.75 4.13 3.97 1xfeA5 VAL 77 HB -0.00 -0.05 0.04 -0.04 2.12 2.07 1xfeA5 VAL 77 HG13 -0.00 -0.01 -0.01 -0.04 0.97 0.90 1xfeA5 VAL 77 HG23 -0.01 0.02 -0.03 -0.04 0.95 0.89 1xfeA5 ALA 78 H 0.00 0.09 0.18 -0.55 8.40 8.13 1xfeA5 ALA 78 HA 0.00 0.04 0.37 -0.75 4.34 4.00 1xfeA5 ALA 78 HB3 0.01 -0.01 0.01 -0.04 1.41 1.38 1xfeA5 GLN 79 H 0.01 0.14 0.09 -0.55 8.47 8.17 1xfeA5 GLN 79 HA 0.01 0.20 0.58 -0.75 4.36 4.40 1xfeA5 GLN 79 HB2 0.01 -0.02 0.16 -0.04 2.15 2.26 1xfeA5 GLN 79 HB3 0.02 0.05 0.25 -0.04 2.02 2.29 1xfeA5 GLN 79 HG2 -0.00 0.04 0.03 -0.04 2.40 2.43 1xfeA5 GLN 79 HG3 0.00 -0.06 -0.03 -0.04 2.39 2.26 1xfeA5 GLN 79 HE21 -0.00 -0.04 0.05 -0.04 6.97 6.93 1xfeA5 GLN 79 HE22 -0.01 0.01 0.03 -0.04 7.69 7.67 1xfeA5 ARG 80 H 0.01 0.27 -0.76 -0.55 8.46 7.43 1xfeA5 ARG 80 HA 0.04 -0.00 0.40 -0.75 4.34 4.02 1xfeA5 ARG 80 HB2 0.03 -0.10 -0.14 -0.04 1.90 1.64 1xfeA5 ARG 80 HB3 0.02 0.28 0.08 -0.04 1.80 2.15 1xfeA5 ARG 80 HG2 0.12 0.13 0.29 -0.04 1.67 2.16 1xfeA5 ARG 80 HG3 0.07 -0.12 -0.32 -0.04 1.67 1.26 1xfeA5 ARG 80 HD2 0.03 0.02 0.03 -0.04 3.22 3.26 1xfeA5 ARG 80 HD3 0.08 0.13 0.10 -0.04 3.22 3.49 1xfeA5 ARG 81 H -0.00 0.15 0.05 -0.55 8.46 8.11 1xfeA5 ARG 81 HA -0.05 0.07 0.59 -0.75 4.34 4.20 1xfeA5 ARG 81 HB2 -0.00 -0.05 0.08 -0.04 1.90 1.88 1xfeA5 ARG 81 HB3 -0.01 -0.13 0.10 -0.04 1.80 1.72 1xfeA5 ARG 81 HG2 0.00 -0.04 -0.06 -0.04 1.67 1.52 1xfeA5 ARG 81 HG3 -0.01 0.00 0.01 -0.04 1.67 1.64 1xfeA5 ARG 81 HD2 0.02 0.01 -0.02 -0.04 3.22 3.20 1xfeA5 ARG 81 HD3 0.01 0.03 -0.05 -0.04 3.22 3.16 1xfeA5 CYS 82 H -0.22 0.19 0.12 -0.55 8.50 8.04 1xfeA5 CYS 82 HA -0.07 0.07 0.74 -0.75 4.58 4.57 1xfeA5 CYS 82 HB2 -1.44 -0.03 0.15 -0.04 2.97 1.61 1xfeA5 CYS 82 HB3 -0.16 0.05 -0.04 -0.04 2.97 2.78 1xfeA5 GLU 83 H 0.03 0.25 -0.21 -0.55 8.60 8.12 1xfeA5 GLU 83 HA 0.01 0.20 0.70 -0.75 4.29 4.45 1xfeA5 GLU 83 HB2 -0.01 -0.13 -0.16 -0.04 2.09 1.75 1xfeA5 GLU 83 HB3 -0.03 0.11 0.15 -0.04 1.99 2.18 1xfeA5 GLU 83 HG2 -0.03 -0.03 0.02 -0.04 2.34 2.26 1xfeA5 GLU 83 HG3 -0.07 -0.02 0.08 -0.04 2.34 2.29