============================================================================= 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 1.000 118.978 2.462 1.523 -99.200 -91.000 HIS 15 0.900 116.362 7.884 -6.819 -99.200 -91.000 TRP 35 1.040 112.603 -2.150 -7.877 -99.200 -91.000 TRP6 35 1.020 113.780 -4.170 -8.193 -99.200 -91.000 HIS 57 0.900 147.669 -0.160 2.943 -99.200 -91.000 TYR 66 0.840 134.144 1.848 -3.945 -99.200 -91.000 PHE 74 1.000 148.750 1.149 10.216 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfeA8 GLY 1 HA2 0.00 -0.06 0.21 -0.51 4.01 3.65 1xfeA8 GLY 1 HA3 0.00 -0.03 0.17 -0.51 4.01 3.64 1xfeA8 ASN 2 H 0.00 0.17 0.12 -0.55 8.53 8.28 1xfeA8 ASN 2 HA 0.00 0.16 0.89 -0.75 4.76 5.06 1xfeA8 ASN 2 HB2 0.00 -0.03 0.00 -0.04 2.88 2.81 1xfeA8 ASN 2 HB3 0.00 0.05 -0.01 -0.04 2.79 2.78 1xfeA8 ASN 2 HD21 0.00 -0.04 0.08 -0.04 7.03 7.03 1xfeA8 ASN 2 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1xfeA8 VAL 3 H 0.00 0.14 0.14 -0.55 8.24 7.98 1xfeA8 VAL 3 HA 0.00 0.14 0.73 -0.75 4.13 4.24 1xfeA8 VAL 3 HB -0.00 0.02 -0.03 -0.04 2.12 2.06 1xfeA8 VAL 3 HG13 -0.00 0.02 -0.04 -0.04 0.97 0.91 1xfeA8 VAL 3 HG23 0.00 0.00 0.06 -0.04 0.95 0.98 1xfeA8 THR 4 H -0.00 0.22 0.19 -0.55 8.28 8.14 1xfeA8 THR 4 HA 0.00 0.15 0.92 -0.75 4.39 4.71 1xfeA8 THR 4 HB 0.00 0.02 -0.01 -0.04 4.32 4.29 1xfeA8 THR 4 HG23 0.00 0.05 -0.17 -0.04 1.22 1.06 1xfeA8 LEU 5 H 0.00 0.18 -0.02 -0.55 8.37 7.98 1xfeA8 LEU 5 HA -0.00 0.07 0.34 -0.75 4.35 4.01 1xfeA8 LEU 5 HB2 -0.00 -0.04 -0.41 -0.04 1.64 1.14 1xfeA8 LEU 5 HB3 -0.00 -0.01 0.04 -0.04 1.64 1.62 1xfeA8 LEU 5 HG -0.00 0.07 0.26 -0.04 1.64 1.93 1xfeA8 LEU 5 HD13 -0.00 -0.03 0.03 -0.04 0.93 0.89 1xfeA8 LEU 5 HD23 -0.01 -0.01 0.00 -0.04 0.89 0.84 1xfeA8 CYS 6 H -0.00 0.13 -0.07 -0.55 8.50 8.01 1xfeA8 CYS 6 HA 0.01 0.03 0.29 -0.75 4.58 4.15 1xfeA8 CYS 6 HB2 0.01 0.29 0.22 -0.04 2.97 3.45 1xfeA8 CYS 6 HB3 -0.00 -0.02 -0.10 -0.04 2.97 2.81 1xfeA8 GLU 7 H 0.00 0.19 0.06 -0.55 8.60 8.31 1xfeA8 GLU 7 HA -0.01 0.19 0.83 -0.75 4.29 4.55 1xfeA8 GLU 7 HB2 -0.01 -0.03 -0.20 -0.04 2.09 1.82 1xfeA8 GLU 7 HB3 -0.00 -0.01 0.01 -0.04 1.99 1.95 1xfeA8 GLU 7 HG2 -0.01 0.01 -0.13 -0.04 2.34 2.17 1xfeA8 GLU 7 HG3 -0.02 0.06 0.05 -0.04 2.34 2.39 1xfeA8 GLY 8 H -0.00 0.31 0.12 -0.55 8.43 8.32 1xfeA8 GLY 8 HA2 0.01 0.18 0.57 -0.51 4.01 4.25 1xfeA8 GLY 8 HA3 0.01 -0.00 0.23 -0.51 4.01 3.75 1xfeA8 PRO 9 HA 0.01 0.13 0.46 -0.51 4.44 4.53 1xfeA8 PRO 9 HB2 0.01 0.06 0.03 -0.04 2.28 2.35 1xfeA8 PRO 9 HB3 0.01 0.06 0.13 -0.04 2.02 2.18 1xfeA8 PRO 9 HG2 0.01 -0.07 0.14 -0.04 2.03 2.07 1xfeA8 PRO 9 HG3 0.01 0.10 0.10 -0.04 2.03 2.20 1xfeA8 PRO 9 HD2 0.01 0.11 0.22 -0.04 3.68 3.98 1xfeA8 PRO 9 HD3 0.01 0.18 0.17 -0.04 3.65 3.97 1xfeA8 ASN 10 H 0.02 0.13 -0.04 -0.55 8.53 8.09 1xfeA8 ASN 10 HA 0.04 0.27 0.79 -0.75 4.76 5.11 1xfeA8 ASN 10 HB2 0.03 -0.09 0.22 -0.04 2.88 3.01 1xfeA8 ASN 10 HB3 0.03 0.05 0.06 -0.04 2.79 2.88 1xfeA8 ASN 10 HD21 0.03 -0.08 0.04 -0.04 7.03 6.98 1xfeA8 ASN 10 HD22 0.02 0.03 -0.03 -0.04 7.74 7.73 1xfeA8 LYS 11 H 0.04 0.30 -0.80 -0.55 8.42 7.40 1xfeA8 LYS 11 HA 0.08 0.14 0.78 -0.75 4.32 4.55 1xfeA8 LYS 11 HB2 0.03 -0.15 -0.14 -0.04 1.87 1.57 1xfeA8 LYS 11 HB3 0.02 0.05 -0.09 -0.04 1.79 1.73 1xfeA8 LYS 11 HG2 0.06 0.03 0.05 -0.04 1.46 1.56 1xfeA8 LYS 11 HG3 0.03 -0.02 -0.17 -0.04 1.46 1.26 1xfeA8 LYS 11 HD2 0.03 -0.01 -0.19 -0.04 1.69 1.48 1xfeA8 LYS 11 HD3 0.01 -0.13 -0.52 -0.04 1.68 1.00 1xfeA8 LYS 11 HE2 0.01 0.04 -0.53 -0.04 2.99 2.48 1xfeA8 LYS 11 HE3 0.04 0.14 -0.41 -0.04 2.99 2.71 1xfeA8 PHE 12 H 0.16 0.49 0.31 -0.55 8.34 8.75 1xfeA8 PHE 12 HA 0.01 0.18 0.76 -0.75 4.62 4.81 1xfeA8 PHE 12 HB2 0.01 -0.01 -0.40 -0.04 3.15 2.71 1xfeA8 PHE 12 HB3 0.02 -0.07 -0.40 -0.04 3.06 2.57 1xfeA8 PHE 12 HD2 0.01 -0.08 -0.44 -0.04 7.28 6.73 1xfeA8 PHE 12 HE2 0.01 -0.05 -0.14 -0.04 7.38 7.16 1xfeA8 PHE 12 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1xfeA8 LYS 13 H -0.68 0.23 0.12 -0.55 8.42 7.53 1xfeA8 LYS 13 HA 0.07 0.30 1.06 -0.75 4.32 5.00 1xfeA8 LYS 13 HB2 -0.05 0.06 0.02 -0.04 1.87 1.85 1xfeA8 LYS 13 HB3 -0.06 0.06 0.05 -0.04 1.79 1.79 1xfeA8 LYS 13 HG2 -0.26 -0.05 0.10 -0.04 1.46 1.21 1xfeA8 LYS 13 HG3 -0.30 -0.00 0.16 -0.04 1.46 1.27 1xfeA8 LYS 13 HD2 -0.09 0.03 0.02 -0.04 1.69 1.61 1xfeA8 LYS 13 HD3 -0.13 -0.01 0.03 -0.04 1.68 1.53 1xfeA8 LYS 13 HE2 -0.08 0.01 0.00 -0.04 2.99 2.89 1xfeA8 LYS 13 HE3 -0.05 0.02 -0.02 -0.04 2.99 2.90 1xfeA8 CYS 14 H 0.16 0.22 -0.14 -0.55 8.50 8.19 1xfeA8 CYS 14 HA 0.37 0.12 0.30 -0.75 4.58 4.61 1xfeA8 CYS 14 HB2 0.12 -0.21 0.07 -0.04 2.97 2.91 1xfeA8 CYS 14 HB3 0.16 -0.22 0.17 -0.04 2.97 3.04 1xfeA8 HIS 15 H 0.22 -0.06 0.13 -0.55 8.41 8.15 1xfeA8 HIS 15 HA 0.03 0.31 0.56 -0.75 4.63 4.77 1xfeA8 HIS 15 HB2 0.03 -0.03 0.05 -0.04 3.26 3.28 1xfeA8 HIS 15 HB3 0.04 -0.10 0.06 -0.04 3.20 3.15 1xfeA8 HIS 15 HD2 0.01 -0.02 -0.04 -0.04 6.97 6.87 1xfeA8 HIS 15 HE1 -0.01 0.04 0.01 -0.04 7.75 7.74 1xfeA8 SER 16 H 0.10 -0.14 0.01 -0.55 8.46 7.89 1xfeA8 SER 16 HA -0.08 0.22 0.46 -0.75 4.49 4.35 1xfeA8 SER 16 HB2 0.05 -0.12 0.10 -0.04 3.95 3.95 1xfeA8 SER 16 HB3 0.04 -0.05 -0.03 -0.04 3.93 3.85 1xfeA8 GLY 17 H 0.03 -0.07 -0.85 -0.55 8.43 6.99 1xfeA8 GLY 17 HA2 -0.01 0.14 0.15 -0.51 4.01 3.79 1xfeA8 GLY 17 HA3 -0.01 0.22 0.74 -0.51 4.01 4.45 1xfeA8 GLU 18 H 0.06 -0.26 -0.08 -0.55 8.60 7.77 1xfeA8 GLU 18 HA 0.04 0.30 0.64 -0.75 4.29 4.51 1xfeA8 GLU 18 HB2 0.08 -0.24 0.09 -0.04 2.09 1.97 1xfeA8 GLU 18 HB3 0.07 0.06 0.10 -0.04 1.99 2.18 1xfeA8 GLU 18 HG2 0.04 0.08 -0.09 -0.04 2.34 2.32 1xfeA8 GLU 18 HG3 0.05 -0.10 0.04 -0.04 2.34 2.29 1xfeA8 CYS 19 H 0.06 0.19 0.17 -0.55 8.50 8.37 1xfeA8 CYS 19 HA 0.09 0.36 1.07 -0.75 4.58 5.35 1xfeA8 CYS 19 HB2 0.04 -0.03 0.13 -0.04 2.97 3.06 1xfeA8 CYS 19 HB3 0.05 0.01 0.04 -0.04 2.97 3.02 1xfeA8 ILE 20 H 0.17 1.00 0.36 -0.55 8.25 9.23 1xfeA8 ILE 20 HA 0.06 0.17 0.77 -0.75 4.18 4.43 1xfeA8 ILE 20 HB 0.02 -0.00 0.09 -0.04 1.89 1.95 1xfeA8 ILE 20 HG12 0.09 -0.14 -0.27 -0.04 1.49 1.12 1xfeA8 ILE 20 HG13 0.27 0.07 -0.24 -0.04 1.21 1.27 1xfeA8 ILE 20 HG23 0.05 -0.00 -0.21 -0.04 0.93 0.74 1xfeA8 ILE 20 HD13 -0.29 0.06 -0.36 -0.04 0.88 0.25 1xfeA8 THR 21 H 0.03 0.15 0.14 -0.55 8.28 8.05 1xfeA8 THR 21 HA 0.08 0.26 0.89 -0.75 4.39 4.86 1xfeA8 THR 21 HB 0.03 0.14 0.16 -0.04 4.32 4.61 1xfeA8 THR 21 HG23 0.02 0.02 0.05 -0.04 1.22 1.27 1xfeA8 LEU 22 H 0.08 0.45 0.05 -0.55 8.37 8.41 1xfeA8 LEU 22 HA -0.01 0.06 0.27 -0.75 4.35 3.92 1xfeA8 LEU 22 HB2 0.11 0.04 0.01 -0.04 1.64 1.76 1xfeA8 LEU 22 HB3 0.16 0.11 -0.10 -0.04 1.64 1.78 1xfeA8 LEU 22 HG 0.05 -0.12 0.05 -0.04 1.64 1.58 1xfeA8 LEU 22 HD13 0.03 0.01 -0.27 -0.04 0.93 0.65 1xfeA8 LEU 22 HD23 0.06 0.01 0.01 -0.04 0.89 0.93 1xfeA8 ASP 23 H 0.02 0.03 -0.30 -0.55 8.40 7.59 1xfeA8 ASP 23 HA 0.00 0.10 0.34 -0.75 4.63 4.32 1xfeA8 ASP 23 HB2 -0.00 -0.15 0.08 -0.04 2.71 2.60 1xfeA8 ASP 23 HB3 0.00 0.07 -0.02 -0.04 2.70 2.70 1xfeA8 LYS 24 H -0.02 0.05 -0.13 -0.55 8.42 7.76 1xfeA8 LYS 24 HA -0.02 0.12 0.34 -0.75 4.32 4.01 1xfeA8 LYS 24 HB2 -0.02 0.02 0.09 -0.04 1.87 1.92 1xfeA8 LYS 24 HB3 -0.01 -0.03 0.05 -0.04 1.79 1.76 1xfeA8 LYS 24 HG2 -0.01 -0.04 0.02 -0.04 1.46 1.39 1xfeA8 LYS 24 HG3 -0.03 0.08 -0.03 -0.04 1.46 1.43 1xfeA8 LYS 24 HD2 -0.05 -0.01 -0.35 -0.04 1.69 1.24 1xfeA8 LYS 24 HD3 -0.01 0.06 -0.02 -0.04 1.68 1.66 1xfeA8 LYS 24 HE2 -0.02 -0.14 0.03 -0.04 2.99 2.82 1xfeA8 LYS 24 HE3 -0.08 -0.04 -0.15 -0.04 2.99 2.68 1xfeA8 VAL 25 H -0.09 0.24 -1.16 -0.55 8.24 6.68 1xfeA8 VAL 25 HA -0.22 -0.14 0.27 -0.75 4.13 3.28 1xfeA8 VAL 25 HB -0.17 0.35 0.13 -0.04 2.12 2.38 1xfeA8 VAL 25 HG13 -0.10 0.00 -0.21 -0.04 0.97 0.62 1xfeA8 VAL 25 HG23 -0.98 -0.05 -0.10 -0.04 0.95 -0.22 1xfeA8 CYS 26 H -0.11 -0.01 -0.00 -0.55 8.50 7.84 1xfeA8 CYS 26 HA -0.02 -0.08 0.24 -0.75 4.58 3.96 1xfeA8 CYS 26 HB2 -0.04 0.05 -0.14 -0.04 2.97 2.79 1xfeA8 CYS 26 HB3 -0.03 0.26 0.02 -0.04 2.97 3.19 1xfeA8 ASN 27 H 0.03 0.09 -0.08 -0.55 8.53 8.03 1xfeA8 ASN 27 HA 0.03 0.13 0.85 -0.75 4.76 5.02 1xfeA8 ASN 27 HB2 0.01 -0.15 0.03 -0.04 2.88 2.73 1xfeA8 ASN 27 HB3 0.00 0.13 -0.08 -0.04 2.79 2.80 1xfeA8 ASN 27 HD21 0.00 -0.11 -0.05 -0.04 7.03 6.84 1xfeA8 ASN 27 HD22 0.01 0.05 -0.12 -0.04 7.74 7.64 1xfeA8 MET 28 H 0.04 0.16 0.11 -0.55 8.47 8.24 1xfeA8 MET 28 HA 0.11 0.03 0.29 -0.75 4.52 4.20 1xfeA8 MET 28 HB2 0.03 0.00 0.02 -0.04 2.15 2.16 1xfeA8 MET 28 HB3 0.04 0.02 0.13 -0.04 2.03 2.18 1xfeA8 MET 28 HG2 0.01 0.03 0.02 -0.04 2.63 2.65 1xfeA8 MET 28 HG3 0.02 -0.13 0.03 -0.04 2.56 2.44 1xfeA8 MET 28 HE3 -0.01 0.00 -0.04 -0.04 2.10 2.01 1xfeA8 ALA 29 H 0.02 -0.06 -0.56 -0.55 8.40 7.25 1xfeA8 ALA 29 HA -0.10 0.04 0.59 -0.75 4.34 4.13 1xfeA8 ALA 29 HB3 -0.04 0.01 0.02 -0.04 1.41 1.36 1xfeA8 ARG 30 H -0.23 0.05 0.15 -0.55 8.46 7.88 1xfeA8 ARG 30 HA -0.16 0.02 0.40 -0.75 4.34 3.84 1xfeA8 ARG 30 HB2 -0.21 -0.02 0.10 -0.04 1.90 1.73 1xfeA8 ARG 30 HB3 -0.17 0.04 -0.05 -0.04 1.80 1.57 1xfeA8 ARG 30 HG2 -1.08 0.04 0.07 -0.04 1.67 0.66 1xfeA8 ARG 30 HG3 -0.47 0.00 0.05 -0.04 1.67 1.21 1xfeA8 ARG 30 HD2 -0.81 -0.11 -0.01 -0.04 3.22 2.24 1xfeA8 ARG 30 HD3 -1.23 0.02 -0.01 -0.04 3.22 1.96 1xfeA8 ASP 31 H 0.30 -0.02 0.22 -0.55 8.40 8.36 1xfeA8 ASP 31 HA 0.04 0.27 0.79 -0.75 4.63 4.97 1xfeA8 ASP 31 HB2 0.09 0.15 0.05 -0.04 2.71 2.96 1xfeA8 ASP 31 HB3 0.11 -0.30 0.11 -0.04 2.70 2.59 1xfeA8 CYS 32 H 0.21 -0.07 0.19 -0.55 8.50 8.28 1xfeA8 CYS 32 HA 0.07 0.39 0.82 -0.75 4.58 5.10 1xfeA8 CYS 32 HB2 0.14 -0.25 0.12 -0.04 2.97 2.94 1xfeA8 CYS 32 HB3 0.10 0.02 0.19 -0.04 2.97 3.24 1xfeA8 ARG 33 H 0.09 0.14 0.16 -0.55 8.46 8.29 1xfeA8 ARG 33 HA 0.06 0.19 0.42 -0.75 4.34 4.25 1xfeA8 ARG 33 HB2 0.06 -0.02 0.17 -0.04 1.90 2.08 1xfeA8 ARG 33 HB3 0.08 -0.01 0.05 -0.04 1.80 1.87 1xfeA8 ARG 33 HG2 0.03 0.04 0.06 -0.04 1.67 1.76 1xfeA8 ARG 33 HG3 0.04 0.04 0.03 -0.04 1.67 1.73 1xfeA8 ARG 33 HD2 0.05 0.02 0.11 -0.04 3.22 3.36 1xfeA8 ARG 33 HD3 0.03 0.04 0.02 -0.04 3.22 3.27 1xfeA8 ASP 34 H 0.16 -0.10 -0.07 -0.55 8.40 7.84 1xfeA8 ASP 34 HA 0.27 0.37 0.82 -0.75 4.63 5.33 1xfeA8 ASP 34 HB2 0.16 -0.18 0.07 -0.04 2.71 2.71 1xfeA8 ASP 34 HB3 0.14 0.07 0.12 -0.04 2.70 2.99 1xfeA8 TRP 35 H 0.31 0.05 -0.53 -0.55 7.97 7.26 1xfeA8 TRP 35 HA 0.01 -0.20 0.37 -0.75 4.62 4.05 1xfeA8 TRP 35 HB2 -0.02 -0.01 0.26 -0.04 3.23 3.42 1xfeA8 TRP 35 HB3 -0.00 0.18 0.13 -0.04 3.23 3.49 1xfeA8 TRP 35 HD1 0.01 -0.13 -0.78 -0.04 7.22 6.28 1xfeA8 TRP 35 HE1 0.00 0.01 -0.07 -0.04 10.20 10.11 1xfeA8 TRP 35 HE3 -0.02 -0.00 -0.03 -0.04 7.59 7.50 1xfeA8 TRP 35 HZ2 -0.00 -0.01 -0.00 -0.04 7.44 7.39 1xfeA8 TRP 35 HZ3 -0.02 0.13 -0.09 -0.04 7.13 7.12 1xfeA8 TRP 35 HH2 -0.01 0.01 0.01 -0.04 7.19 7.15 1xfeA8 SER 36 H 0.06 -0.15 -0.38 -0.55 8.46 7.45 1xfeA8 SER 36 HA -0.36 0.27 0.62 -0.75 4.49 4.26 1xfeA8 SER 36 HB2 -0.03 -0.08 0.03 -0.04 3.95 3.83 1xfeA8 SER 36 HB3 -0.16 -0.00 -0.04 -0.04 3.93 3.70 1xfeA8 ASP 37 H 0.01 -0.14 -0.28 -0.55 8.40 7.44 1xfeA8 ASP 37 HA 0.09 0.20 0.41 -0.75 4.63 4.57 1xfeA8 ASP 37 HB2 -0.42 0.11 0.02 -0.04 2.71 2.37 1xfeA8 ASP 37 HB3 0.21 -0.03 -0.02 -0.04 2.70 2.81 1xfeA8 GLU 38 H -0.20 0.10 -0.73 -0.55 8.60 7.22 1xfeA8 GLU 38 HA -0.10 0.24 0.78 -0.75 4.29 4.46 1xfeA8 GLU 38 HB2 -0.30 0.08 0.13 -0.04 2.09 1.96 1xfeA8 GLU 38 HB3 -0.02 0.05 -0.03 -0.04 1.99 1.94 1xfeA8 GLU 38 HG2 -0.00 -0.23 -0.09 -0.04 2.34 1.98 1xfeA8 GLU 38 HG3 0.08 -0.19 -0.08 -0.04 2.34 2.11 1xfeA8 PRO 39 HA -0.19 0.05 0.47 -0.51 4.44 4.27 1xfeA8 PRO 39 HB2 -0.07 -0.26 0.12 -0.04 2.28 2.03 1xfeA8 PRO 39 HB3 -0.11 0.10 0.09 -0.04 2.02 2.06 1xfeA8 PRO 39 HG2 -0.04 0.10 0.02 -0.04 2.03 2.07 1xfeA8 PRO 39 HG3 -0.04 0.07 0.03 -0.04 2.03 2.04 1xfeA8 PRO 39 HD2 -0.06 0.29 -0.00 -0.04 3.68 3.86 1xfeA8 PRO 39 HD3 -0.08 0.09 -0.54 -0.04 3.65 3.08 1xfeA8 ILE 40 H -0.16 0.31 0.28 -0.55 8.25 8.13 1xfeA8 ILE 40 HA -0.04 0.10 0.33 -0.75 4.18 3.81 1xfeA8 ILE 40 HB -0.05 -0.04 0.09 -0.04 1.89 1.84 1xfeA8 ILE 40 HG12 -0.04 0.05 0.05 -0.04 1.49 1.51 1xfeA8 ILE 40 HG13 -0.15 0.06 0.18 -0.04 1.21 1.27 1xfeA8 ILE 40 HG23 -0.01 0.01 -0.02 -0.04 0.93 0.87 1xfeA8 ILE 40 HD13 0.01 0.00 0.03 -0.04 0.88 0.89 1xfeA8 LYS 41 H -0.06 0.05 -0.31 -0.55 8.42 7.54 1xfeA8 LYS 41 HA -0.02 0.15 0.49 -0.75 4.32 4.18 1xfeA8 LYS 41 HB2 -0.03 -0.00 0.05 -0.04 1.87 1.84 1xfeA8 LYS 41 HB3 -0.04 -0.01 0.00 -0.04 1.79 1.71 1xfeA8 LYS 41 HG2 -0.01 0.01 -0.14 -0.04 1.46 1.28 1xfeA8 LYS 41 HG3 -0.01 0.02 0.05 -0.04 1.46 1.48 1xfeA8 LYS 41 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1xfeA8 LYS 41 HD3 -0.02 -0.01 -0.01 -0.04 1.68 1.59 1xfeA8 LYS 41 HE2 -0.00 0.00 -0.02 -0.04 2.99 2.93 1xfeA8 LYS 41 HE3 -0.01 0.00 -0.01 -0.04 2.99 2.93 1xfeA8 GLU 42 H -0.04 0.07 -0.23 -0.55 8.60 7.85 1xfeA8 GLU 42 HA 0.01 0.09 0.66 -0.75 4.29 4.30 1xfeA8 GLU 42 HB2 -0.03 0.03 0.08 -0.04 2.09 2.13 1xfeA8 GLU 42 HB3 -0.00 0.02 0.09 -0.04 1.99 2.05 1xfeA8 GLU 42 HG2 -0.02 0.02 -0.01 -0.04 2.34 2.28 1xfeA8 GLU 42 HG3 0.00 0.01 -0.05 -0.04 2.34 2.26 1xfeA8 CYS 43 H -0.02 0.11 -0.40 -0.55 8.50 7.64 1xfeA8 CYS 43 HA 0.00 0.30 0.88 -0.75 4.58 5.01 1xfeA8 CYS 43 HB2 -0.02 -0.05 0.06 -0.04 2.97 2.92 1xfeA8 CYS 43 HB3 -0.01 -0.03 -0.04 -0.04 2.97 2.85 1xfeA8 GLY 44 H -0.00 0.30 -0.03 -0.55 8.43 8.16 1xfeA8 GLY 44 HA2 0.01 0.17 0.60 -0.51 4.01 4.27 1xfeA8 GLY 44 HA3 0.00 -0.02 0.35 -0.51 4.01 3.84 1xfeA8 THR 45 H 0.02 0.30 -1.02 -0.55 8.28 7.03 1xfeA8 THR 45 HA 0.01 0.12 0.65 -0.75 4.39 4.42 1xfeA8 THR 45 HB 0.07 -0.10 -0.11 -0.04 4.32 4.14 1xfeA8 THR 45 HG23 0.03 -0.01 0.05 -0.04 1.22 1.25 1xfeA8 ASN 46 H -0.00 0.20 0.06 -0.55 8.53 8.24 1xfeA8 ASN 46 HA -0.01 0.23 0.83 -0.75 4.76 5.05 1xfeA8 ASN 46 HB2 -0.01 0.13 -0.13 -0.04 2.88 2.84 1xfeA8 ASN 46 HB3 -0.02 0.05 0.02 -0.04 2.79 2.80 1xfeA8 ASN 46 HD21 -0.01 0.13 0.09 -0.04 7.03 7.20 1xfeA8 ASN 46 HD22 -0.02 -0.02 0.06 -0.04 7.74 7.73 1xfeA8 GLU 47 H -0.02 0.19 -0.16 -0.55 8.60 8.07 1xfeA8 GLU 47 HA -0.11 0.10 0.30 -0.75 4.29 3.82 1xfeA8 GLU 47 HB2 -0.36 -0.02 -0.02 -0.04 2.09 1.66 1xfeA8 GLU 47 HB3 -0.40 0.08 0.01 -0.04 1.99 1.64 1xfeA8 GLU 47 HG2 0.05 0.05 0.03 -0.04 2.34 2.43 1xfeA8 GLU 47 HG3 0.02 -0.09 0.06 -0.04 2.34 2.28 1xfeA8 CYS 48 H -0.16 0.03 -0.69 -0.55 8.50 7.14 1xfeA8 CYS 48 HA -0.24 0.02 0.36 -0.75 4.58 3.96 1xfeA8 CYS 48 HB2 -0.06 -0.08 0.07 -0.04 2.97 2.86 1xfeA8 CYS 48 HB3 -0.05 0.13 -0.05 -0.04 2.97 2.95 1xfeA8 LEU 49 H -0.05 0.15 -0.00 -0.55 8.37 7.92 1xfeA8 LEU 49 HA -0.03 0.05 0.23 -0.75 4.35 3.84 1xfeA8 LEU 49 HB2 -0.02 -0.00 0.08 -0.04 1.64 1.66 1xfeA8 LEU 49 HB3 -0.02 0.05 0.01 -0.04 1.64 1.65 1xfeA8 LEU 49 HG -0.02 -0.04 0.04 -0.04 1.64 1.58 1xfeA8 LEU 49 HD13 -0.01 0.00 0.02 -0.04 0.93 0.91 1xfeA8 LEU 49 HD23 -0.01 0.02 0.02 -0.04 0.89 0.88 1xfeA8 ASP 50 H -0.08 0.14 -1.19 -0.55 8.40 6.73 1xfeA8 ASP 50 HA -0.03 0.00 0.25 -0.75 4.63 4.09 1xfeA8 ASP 50 HB2 -0.07 -0.01 -0.17 -0.04 2.71 2.42 1xfeA8 ASP 50 HB3 -0.09 0.24 0.00 -0.04 2.70 2.81 1xfeA8 ASN 51 H -0.05 0.17 -0.74 -0.55 8.53 7.37 1xfeA8 ASN 51 HA -0.02 0.22 0.79 -0.75 4.76 5.00 1xfeA8 ASN 51 HB2 -0.02 -0.04 0.14 -0.04 2.88 2.91 1xfeA8 ASN 51 HB3 -0.04 0.12 -0.11 -0.04 2.79 2.72 1xfeA8 ASN 51 HD21 -0.02 0.10 -0.08 -0.04 7.03 6.99 1xfeA8 ASN 51 HD22 -0.04 -0.06 -0.48 -0.04 7.74 7.12 1xfeA8 ASN 52 H -0.01 0.08 0.08 -0.55 8.53 8.13 1xfeA8 ASN 52 HA 0.00 0.17 0.59 -0.75 4.76 4.76 1xfeA8 ASN 52 HB2 0.03 0.12 0.04 -0.04 2.88 3.03 1xfeA8 ASN 52 HB3 0.01 -0.00 0.07 -0.04 2.79 2.82 1xfeA8 ASN 52 HD21 0.05 0.39 -0.58 -0.04 7.03 6.85 1xfeA8 ASN 52 HD22 0.01 -0.13 -0.63 -0.04 7.74 6.95 1xfeA8 GLY 53 H -0.01 -0.18 -0.07 -0.55 8.43 7.63 1xfeA8 GLY 53 HA2 -0.00 0.19 0.19 -0.51 4.01 3.88 1xfeA8 GLY 53 HA3 0.03 0.14 -0.06 -0.51 4.01 3.62 1xfeA8 GLY 54 H -0.05 0.04 0.04 -0.55 8.43 7.91 1xfeA8 GLY 54 HA2 -0.18 0.33 0.58 -0.51 4.01 4.23 1xfeA8 GLY 54 HA3 -0.12 -0.04 0.52 -0.51 4.01 3.86 1xfeA8 CYS 55 H -0.02 0.12 -1.12 -0.55 8.50 6.93 1xfeA8 CYS 55 HA -0.00 0.20 0.71 -0.75 4.58 4.73 1xfeA8 CYS 55 HB2 0.00 -0.11 0.00 -0.04 2.97 2.83 1xfeA8 CYS 55 HB3 0.00 0.04 0.12 -0.04 2.97 3.09 1xfeA8 SER 56 H 0.00 -0.00 -0.18 -0.55 8.46 7.74 1xfeA8 SER 56 HA 0.03 0.07 0.36 -0.75 4.49 4.19 1xfeA8 SER 56 HB2 -0.16 0.13 0.06 -0.04 3.95 3.93 1xfeA8 SER 56 HB3 -0.23 -0.02 0.06 -0.04 3.93 3.70 1xfeA8 HIS 57 H -0.00 0.12 0.13 -0.55 8.41 8.11 1xfeA8 HIS 57 HA 0.01 0.29 1.01 -0.75 4.63 5.18 1xfeA8 HIS 57 HB2 0.02 0.01 0.28 -0.04 3.26 3.52 1xfeA8 HIS 57 HB3 0.00 0.03 0.08 -0.04 3.20 3.27 1xfeA8 HIS 57 HD2 0.02 0.23 -0.66 -0.04 6.97 6.52 1xfeA8 HIS 57 HE1 0.14 0.11 0.02 -0.04 7.75 7.97 1xfeA8 VAL 58 H 0.10 0.30 0.22 -0.55 8.24 8.30 1xfeA8 VAL 58 HA 0.03 0.19 0.95 -0.75 4.13 4.55 1xfeA8 VAL 58 HB 0.02 -0.02 -0.08 -0.04 2.12 2.00 1xfeA8 VAL 58 HG13 0.01 0.02 -0.04 -0.04 0.97 0.92 1xfeA8 VAL 58 HG23 0.04 0.05 -0.12 -0.04 0.95 0.88 1xfeA8 CYS 59 H 0.01 0.23 0.11 -0.55 8.50 8.30 1xfeA8 CYS 59 HA 0.03 0.02 1.17 -0.75 4.58 5.04 1xfeA8 CYS 59 HB2 0.00 -0.10 0.04 -0.04 2.97 2.87 1xfeA8 CYS 59 HB3 -0.04 0.10 0.20 -0.04 2.97 3.19 1xfeA8 ASN 60 H 0.05 0.44 0.18 -0.55 8.53 8.65 1xfeA8 ASN 60 HA 0.03 0.11 0.77 -0.75 4.76 4.91 1xfeA8 ASN 60 HB2 0.03 0.00 0.03 -0.04 2.88 2.91 1xfeA8 ASN 60 HB3 0.04 -0.02 0.04 -0.04 2.79 2.82 1xfeA8 ASN 60 HD21 0.02 -0.01 -0.05 -0.04 7.03 6.95 1xfeA8 ASN 60 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 1xfeA8 ASP 61 H 0.03 0.21 0.15 -0.55 8.40 8.25 1xfeA8 ASP 61 HA 0.17 -0.01 0.74 -0.75 4.63 4.77 1xfeA8 ASP 61 HB2 0.01 -0.10 0.12 -0.04 2.71 2.70 1xfeA8 ASP 61 HB3 0.04 0.25 0.12 -0.04 2.70 3.06 1xfeA8 LEU 62 H 0.10 0.22 0.06 -0.55 8.37 8.20 1xfeA8 LEU 62 HA 0.04 0.15 0.78 -0.75 4.35 4.57 1xfeA8 LEU 62 HB2 0.04 0.13 0.08 -0.04 1.64 1.85 1xfeA8 LEU 62 HB3 0.03 -0.10 0.13 -0.04 1.64 1.67 1xfeA8 LEU 62 HG 0.05 0.14 0.20 -0.04 1.64 1.99 1xfeA8 LEU 62 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 1xfeA8 LEU 62 HD23 0.04 -0.06 -0.32 -0.04 0.89 0.51 1xfeA8 LYS 63 H 0.02 0.13 0.19 -0.55 8.42 8.21 1xfeA8 LYS 63 HA 0.02 0.35 0.65 -0.75 4.32 4.59 1xfeA8 LYS 63 HB2 0.01 -0.04 0.15 -0.04 1.87 1.95 1xfeA8 LYS 63 HB3 -0.00 -0.01 0.02 -0.04 1.79 1.75 1xfeA8 LYS 63 HG2 0.00 0.01 0.05 -0.04 1.46 1.48 1xfeA8 LYS 63 HG3 0.01 0.29 0.12 -0.04 1.46 1.83 1xfeA8 LYS 63 HD2 0.01 0.01 0.03 -0.04 1.69 1.71 1xfeA8 LYS 63 HD3 0.01 -0.10 0.12 -0.04 1.68 1.67 1xfeA8 LYS 63 HE2 0.00 0.04 0.03 -0.04 2.99 3.02 1xfeA8 LYS 63 HE3 0.01 -0.06 0.03 -0.04 2.99 2.93 1xfeA8 ILE 64 H 0.03 -0.00 -0.34 -0.55 8.25 7.39 1xfeA8 ILE 64 HA 0.03 0.24 0.85 -0.75 4.18 4.55 1xfeA8 ILE 64 HB 0.07 0.01 -0.07 -0.04 1.89 1.86 1xfeA8 ILE 64 HG12 0.28 -0.05 0.10 -0.04 1.49 1.78 1xfeA8 ILE 64 HG13 0.10 0.01 0.18 -0.04 1.21 1.47 1xfeA8 ILE 64 HG23 0.10 -0.00 -0.04 -0.04 0.93 0.95 1xfeA8 ILE 64 HD13 0.26 0.00 0.06 -0.04 0.88 1.16 1xfeA8 GLY 65 H 0.02 0.45 -0.37 -0.55 8.43 7.99 1xfeA8 GLY 65 HA2 -0.09 -0.04 0.36 -0.51 4.01 3.73 1xfeA8 GLY 65 HA3 -0.07 0.21 0.84 -0.51 4.01 4.48 1xfeA8 TYR 66 H -0.34 0.14 0.18 -0.55 8.29 7.71 1xfeA8 TYR 66 HA 0.01 0.11 1.13 -0.75 4.56 5.05 1xfeA8 TYR 66 HB2 0.00 0.04 -0.15 -0.04 3.06 2.91 1xfeA8 TYR 66 HB3 0.00 -0.05 0.05 -0.04 2.98 2.95 1xfeA8 TYR 66 HD2 0.00 0.01 -0.32 -0.04 7.15 6.81 1xfeA8 TYR 66 HE2 -0.00 0.03 -0.04 -0.04 6.85 6.79 1xfeA8 GLU 67 H 0.15 0.78 0.37 -0.55 8.60 9.35 1xfeA8 GLU 67 HA 0.09 0.22 0.92 -0.75 4.29 4.76 1xfeA8 GLU 67 HB2 0.04 0.05 -0.01 -0.04 2.09 2.14 1xfeA8 GLU 67 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1xfeA8 GLU 67 HG2 0.06 0.09 0.13 -0.04 2.34 2.58 1xfeA8 GLU 67 HG3 0.03 -0.01 -0.02 -0.04 2.34 2.29 1xfeA8 CYS 68 H 0.06 0.19 0.15 -0.55 8.50 8.35 1xfeA8 CYS 68 HA 0.05 0.05 0.89 -0.75 4.58 4.82 1xfeA8 CYS 68 HB2 0.03 -0.03 -0.11 -0.04 2.97 2.82 1xfeA8 CYS 68 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.90 1xfeA8 LEU 69 H 0.03 0.47 0.45 -0.55 8.37 8.77 1xfeA8 LEU 69 HA 0.02 0.15 0.96 -0.75 4.35 4.72 1xfeA8 LEU 69 HB2 0.02 0.07 0.03 -0.04 1.64 1.71 1xfeA8 LEU 69 HB3 0.01 -0.03 0.08 -0.04 1.64 1.66 1xfeA8 LEU 69 HG 0.03 -0.14 -0.08 -0.04 1.64 1.40 1xfeA8 LEU 69 HD13 0.02 -0.00 -0.15 -0.04 0.93 0.75 1xfeA8 LEU 69 HD23 0.03 0.06 -0.34 -0.04 0.89 0.60 1xfeA8 CYS 70 H 0.01 0.26 0.19 -0.55 8.50 8.42 1xfeA8 CYS 70 HA 0.04 0.08 0.65 -0.75 4.58 4.60 1xfeA8 CYS 70 HB2 0.07 0.07 -0.14 -0.04 2.97 2.93 1xfeA8 CYS 70 HB3 0.12 0.05 0.02 -0.04 2.97 3.12 1xfeA8 PRO 71 HA -0.21 0.02 0.40 -0.51 4.44 4.15 1xfeA8 PRO 71 HB2 -1.64 0.14 -0.04 -0.04 2.28 0.70 1xfeA8 PRO 71 HB3 -0.50 0.00 0.12 -0.04 2.02 1.60 1xfeA8 PRO 71 HG2 -0.63 0.08 0.04 -0.04 2.03 1.48 1xfeA8 PRO 71 HG3 -0.23 0.03 0.06 -0.04 2.03 1.85 1xfeA8 PRO 71 HD2 -0.05 0.12 0.10 -0.04 3.68 3.81 1xfeA8 PRO 71 HD3 0.06 0.09 0.20 -0.04 3.65 3.95 1xfeA8 ASP 72 H -0.16 0.07 0.17 -0.55 8.40 7.93 1xfeA8 ASP 72 HA -0.00 0.06 0.44 -0.75 4.63 4.38 1xfeA8 ASP 72 HB2 -0.03 0.01 0.09 -0.04 2.71 2.74 1xfeA8 ASP 72 HB3 0.01 0.00 0.08 -0.04 2.70 2.75 1xfeA8 GLY 73 H 0.07 0.12 0.17 -0.55 8.43 8.24 1xfeA8 GLY 73 HA2 0.10 -0.01 0.32 -0.51 4.01 3.91 1xfeA8 GLY 73 HA3 0.17 0.06 0.38 -0.51 4.01 4.12 1xfeA8 PHE 74 H 0.28 0.24 -0.54 -0.55 8.34 7.77 1xfeA8 PHE 74 HA 0.01 0.16 0.81 -0.75 4.62 4.85 1xfeA8 PHE 74 HB2 0.02 0.22 -0.08 -0.04 3.15 3.28 1xfeA8 PHE 74 HB3 0.02 -0.09 -0.20 -0.04 3.06 2.75 1xfeA8 PHE 74 HD2 0.05 -0.08 -0.43 -0.04 7.28 6.78 1xfeA8 PHE 74 HE2 0.04 -0.04 -0.07 -0.04 7.38 7.28 1xfeA8 PHE 74 HZ 0.02 -0.06 -0.04 -0.04 7.32 7.21 1xfeA8 GLN 75 H 0.01 0.13 0.10 -0.55 8.47 8.17 1xfeA8 GLN 75 HA 0.05 0.20 0.85 -0.75 4.36 4.71 1xfeA8 GLN 75 HB2 -0.01 -0.06 0.12 -0.04 2.15 2.16 1xfeA8 GLN 75 HB3 0.01 0.05 -0.03 -0.04 2.02 2.01 1xfeA8 GLN 75 HG2 0.01 0.02 -0.06 -0.04 2.40 2.32 1xfeA8 GLN 75 HG3 0.03 0.04 -0.36 -0.04 2.39 2.06 1xfeA8 GLN 75 HE21 -0.01 -0.01 -0.02 -0.04 6.97 6.89 1xfeA8 GLN 75 HE22 -0.03 0.02 0.01 -0.04 7.69 7.65 1xfeA8 LEU 76 H 0.03 0.25 0.03 -0.55 8.37 8.14 1xfeA8 LEU 76 HA -0.01 0.03 0.58 -0.75 4.35 4.20 1xfeA8 LEU 76 HB2 0.01 0.02 -0.20 -0.04 1.64 1.43 1xfeA8 LEU 76 HB3 0.01 0.00 0.01 -0.04 1.64 1.62 1xfeA8 LEU 76 HG -0.02 0.07 -0.71 -0.04 1.64 0.94 1xfeA8 LEU 76 HD13 -0.03 0.00 -0.66 -0.04 0.93 0.21 1xfeA8 LEU 76 HD23 0.01 0.01 -0.48 -0.04 0.89 0.39 1xfeA8 VAL 77 H -0.02 0.64 0.41 -0.55 8.24 8.72 1xfeA8 VAL 77 HA -0.01 0.09 0.80 -0.75 4.13 4.27 1xfeA8 VAL 77 HB -0.01 -0.02 0.06 -0.04 2.12 2.10 1xfeA8 VAL 77 HG13 -0.02 0.03 -0.04 -0.04 0.97 0.90 1xfeA8 VAL 77 HG23 -0.02 0.03 -0.01 -0.04 0.95 0.91 1xfeA8 ALA 78 H -0.00 0.21 0.19 -0.55 8.40 8.25 1xfeA8 ALA 78 HA -0.00 0.08 0.33 -0.75 4.34 4.00 1xfeA8 ALA 78 HB3 -0.00 0.02 0.10 -0.04 1.41 1.49 1xfeA8 GLN 79 H -0.00 0.14 -0.27 -0.55 8.47 7.79 1xfeA8 GLN 79 HA 0.01 0.05 0.20 -0.75 4.36 3.86 1xfeA8 GLN 79 HB2 0.01 0.17 -0.37 -0.04 2.15 1.92 1xfeA8 GLN 79 HB3 0.01 0.03 0.19 -0.04 2.02 2.21 1xfeA8 GLN 79 HG2 0.00 -0.03 0.01 -0.04 2.40 2.35 1xfeA8 GLN 79 HG3 0.00 -0.00 -0.07 -0.04 2.39 2.27 1xfeA8 GLN 79 HE21 -0.01 -0.01 -0.00 -0.04 6.97 6.91 1xfeA8 GLN 79 HE22 -0.01 0.01 0.02 -0.04 7.69 7.67 1xfeA8 ARG 80 H -0.00 -0.04 -0.79 -0.55 8.46 7.08 1xfeA8 ARG 80 HA 0.01 0.02 0.38 -0.75 4.34 4.00 1xfeA8 ARG 80 HB2 0.01 0.03 -0.15 -0.04 1.90 1.75 1xfeA8 ARG 80 HB3 0.01 0.12 0.05 -0.04 1.80 1.94 1xfeA8 ARG 80 HG2 0.06 0.11 0.20 -0.04 1.67 2.01 1xfeA8 ARG 80 HG3 0.04 0.02 -0.25 -0.04 1.67 1.43 1xfeA8 ARG 80 HD2 0.02 -0.01 0.09 -0.04 3.22 3.28 1xfeA8 ARG 80 HD3 0.08 0.07 0.13 -0.04 3.22 3.46 1xfeA8 ARG 81 H -0.02 0.27 0.03 -0.55 8.46 8.19 1xfeA8 ARG 81 HA -0.09 0.10 0.60 -0.75 4.34 4.20 1xfeA8 ARG 81 HB2 -0.02 0.00 0.13 -0.04 1.90 1.97 1xfeA8 ARG 81 HB3 -0.03 -0.10 0.15 -0.04 1.80 1.78 1xfeA8 ARG 81 HG2 -0.01 -0.04 -0.08 -0.04 1.67 1.50 1xfeA8 ARG 81 HG3 -0.05 0.02 -0.06 -0.04 1.67 1.54 1xfeA8 ARG 81 HD2 0.00 0.01 -0.00 -0.04 3.22 3.19 1xfeA8 ARG 81 HD3 -0.01 0.04 -0.01 -0.04 3.22 3.20 1xfeA8 CYS 82 H -0.32 0.17 0.10 -0.55 8.50 7.90 1xfeA8 CYS 82 HA -0.06 -0.04 0.32 -0.75 4.58 4.04 1xfeA8 CYS 82 HB2 -1.56 -0.01 0.16 -0.04 2.97 1.53 1xfeA8 CYS 82 HB3 -0.05 0.07 -0.01 -0.04 2.97 2.94 1xfeA8 GLU 83 H 0.01 0.15 -0.18 -0.55 8.60 8.04 1xfeA8 GLU 83 HA -0.03 0.23 0.73 -0.75 4.29 4.46 1xfeA8 GLU 83 HB2 -0.03 -0.10 -0.02 -0.04 2.09 1.90 1xfeA8 GLU 83 HB3 -0.04 0.12 0.19 -0.04 1.99 2.22 1xfeA8 GLU 83 HG2 -0.04 -0.03 0.03 -0.04 2.34 2.26 1xfeA8 GLU 83 HG3 -0.07 -0.01 0.07 -0.04 2.34 2.29