============================================================================= 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 1.000 118.825 2.141 1.891 -99.200 -91.000 HIS 15 0.900 115.767 8.035 -7.014 -99.200 -91.000 TRP 35 1.040 113.336 -1.567 -8.744 -99.200 -91.000 TRP6 35 1.020 114.735 -3.464 -8.740 -99.200 -91.000 HIS 57 0.900 147.623 0.036 3.207 -99.200 -91.000 TYR 66 0.840 134.547 1.747 -4.014 -99.200 -91.000 PHE 74 1.000 149.384 1.412 10.233 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfeA4 GLY 1 HA2 0.00 -0.09 0.22 -0.51 4.01 3.64 1xfeA4 GLY 1 HA3 0.00 -0.03 0.13 -0.51 4.01 3.60 1xfeA4 ASN 2 H 0.00 0.16 0.11 -0.55 8.53 8.26 1xfeA4 ASN 2 HA 0.00 0.18 0.92 -0.75 4.76 5.11 1xfeA4 ASN 2 HB2 0.00 0.01 -0.10 -0.04 2.88 2.75 1xfeA4 ASN 2 HB3 0.01 -0.03 -0.06 -0.04 2.79 2.67 1xfeA4 ASN 2 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.93 1xfeA4 ASN 2 HD22 0.00 -0.01 0.00 -0.04 7.74 7.69 1xfeA4 VAL 3 H 0.00 0.17 0.14 -0.55 8.24 8.01 1xfeA4 VAL 3 HA 0.01 0.16 0.86 -0.75 4.13 4.40 1xfeA4 VAL 3 HB 0.01 0.03 -0.04 -0.04 2.12 2.08 1xfeA4 VAL 3 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 1xfeA4 VAL 3 HG23 0.00 -0.00 0.04 -0.04 0.95 0.95 1xfeA4 THR 4 H 0.01 0.23 0.15 -0.55 8.28 8.12 1xfeA4 THR 4 HA 0.01 0.17 0.90 -0.75 4.39 4.71 1xfeA4 THR 4 HB 0.01 0.04 -0.05 -0.04 4.32 4.28 1xfeA4 THR 4 HG23 0.01 0.06 -0.50 -0.04 1.22 0.76 1xfeA4 LEU 5 H 0.01 0.07 0.09 -0.55 8.37 7.99 1xfeA4 LEU 5 HA 0.01 0.25 0.89 -0.75 4.35 4.74 1xfeA4 LEU 5 HB2 0.01 -0.00 -0.02 -0.04 1.64 1.59 1xfeA4 LEU 5 HB3 0.01 -0.01 -0.02 -0.04 1.64 1.58 1xfeA4 LEU 5 HG 0.01 0.04 0.05 -0.04 1.64 1.70 1xfeA4 LEU 5 HD13 0.01 -0.00 -0.02 -0.04 0.93 0.87 1xfeA4 LEU 5 HD23 0.01 0.00 0.00 -0.04 0.89 0.87 1xfeA4 CYS 6 H 0.01 -0.06 0.00 -0.55 8.50 7.90 1xfeA4 CYS 6 HA 0.02 0.20 0.66 -0.75 4.58 4.71 1xfeA4 CYS 6 HB2 0.01 -0.09 0.04 -0.04 2.97 2.89 1xfeA4 CYS 6 HB3 0.01 0.05 -0.05 -0.04 2.97 2.93 1xfeA4 GLU 7 H 0.00 0.09 0.11 -0.55 8.60 8.27 1xfeA4 GLU 7 HA -0.00 0.12 0.62 -0.75 4.29 4.28 1xfeA4 GLU 7 HB2 -0.00 -0.01 0.11 -0.04 2.09 2.15 1xfeA4 GLU 7 HB3 -0.00 0.00 0.18 -0.04 1.99 2.13 1xfeA4 GLU 7 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1xfeA4 GLU 7 HG3 -0.01 0.01 0.01 -0.04 2.34 2.31 1xfeA4 GLY 8 H 0.01 0.26 0.14 -0.55 8.43 8.29 1xfeA4 GLY 8 HA2 0.01 0.07 0.32 -0.51 4.01 3.89 1xfeA4 GLY 8 HA3 0.01 0.07 0.29 -0.51 4.01 3.87 1xfeA4 PRO 9 HA 0.01 0.05 0.56 -0.51 4.44 4.55 1xfeA4 PRO 9 HB2 0.01 0.04 -0.03 -0.04 2.28 2.27 1xfeA4 PRO 9 HB3 0.01 0.04 0.08 -0.04 2.02 2.10 1xfeA4 PRO 9 HG2 0.01 0.05 0.05 -0.04 2.03 2.11 1xfeA4 PRO 9 HG3 0.01 0.07 0.04 -0.04 2.03 2.11 1xfeA4 PRO 9 HD2 0.01 0.10 0.08 -0.04 3.68 3.82 1xfeA4 PRO 9 HD3 0.01 0.14 0.12 -0.04 3.65 3.87 1xfeA4 ASN 10 H 0.02 0.15 0.19 -0.55 8.53 8.35 1xfeA4 ASN 10 HA 0.04 0.05 0.36 -0.75 4.76 4.47 1xfeA4 ASN 10 HB2 0.04 -0.11 0.22 -0.04 2.88 2.98 1xfeA4 ASN 10 HB3 0.03 0.01 0.06 -0.04 2.79 2.84 1xfeA4 ASN 10 HD21 0.03 -0.20 0.20 -0.04 7.03 7.02 1xfeA4 ASN 10 HD22 0.02 0.01 -0.01 -0.04 7.74 7.72 1xfeA4 LYS 11 H 0.04 0.09 -0.28 -0.55 8.42 7.72 1xfeA4 LYS 11 HA 0.07 0.16 0.73 -0.75 4.32 4.53 1xfeA4 LYS 11 HB2 0.04 0.15 0.06 -0.04 1.87 2.08 1xfeA4 LYS 11 HB3 0.03 -0.10 -0.22 -0.04 1.79 1.46 1xfeA4 LYS 11 HG2 0.01 -0.29 0.14 -0.04 1.46 1.28 1xfeA4 LYS 11 HG3 0.01 -0.07 -0.01 -0.04 1.46 1.35 1xfeA4 LYS 11 HD2 -0.03 -0.10 -0.67 -0.04 1.69 0.85 1xfeA4 LYS 11 HD3 0.01 0.09 -0.24 -0.04 1.68 1.50 1xfeA4 LYS 11 HE2 -0.03 -0.01 -0.22 -0.04 2.99 2.69 1xfeA4 LYS 11 HE3 -0.01 -0.09 -0.16 -0.04 2.99 2.69 1xfeA4 PHE 12 H 0.15 0.43 0.28 -0.55 8.34 8.64 1xfeA4 PHE 12 HA 0.00 0.12 0.79 -0.75 4.62 4.78 1xfeA4 PHE 12 HB2 0.01 -0.09 -0.44 -0.04 3.15 2.59 1xfeA4 PHE 12 HB3 0.01 0.01 -0.42 -0.04 3.06 2.63 1xfeA4 PHE 12 HD2 0.01 -0.08 -0.30 -0.04 7.28 6.86 1xfeA4 PHE 12 HE2 0.00 -0.08 -0.05 -0.04 7.38 7.22 1xfeA4 PHE 12 HZ -0.02 -0.00 0.05 -0.04 7.32 7.31 1xfeA4 LYS 13 H -0.71 0.21 0.14 -0.55 8.42 7.50 1xfeA4 LYS 13 HA 0.03 0.32 1.04 -0.75 4.32 4.95 1xfeA4 LYS 13 HB2 -0.06 0.06 0.02 -0.04 1.87 1.84 1xfeA4 LYS 13 HB3 -0.07 0.02 -0.01 -0.04 1.79 1.70 1xfeA4 LYS 13 HG2 -0.27 -0.06 0.05 -0.04 1.46 1.15 1xfeA4 LYS 13 HG3 -0.29 0.00 0.06 -0.04 1.46 1.19 1xfeA4 LYS 13 HD2 -0.08 0.01 -0.04 -0.04 1.69 1.54 1xfeA4 LYS 13 HD3 -0.12 -0.01 -0.02 -0.04 1.68 1.49 1xfeA4 LYS 13 HE2 -0.06 0.08 -0.05 -0.04 2.99 2.92 1xfeA4 LYS 13 HE3 -0.05 -0.01 -0.03 -0.04 2.99 2.86 1xfeA4 CYS 14 H 0.09 0.26 -0.01 -0.55 8.50 8.29 1xfeA4 CYS 14 HA 0.22 0.20 0.57 -0.75 4.58 4.81 1xfeA4 CYS 14 HB2 0.14 0.12 0.01 -0.04 2.97 3.20 1xfeA4 CYS 14 HB3 0.12 -0.22 0.09 -0.04 2.97 2.92 1xfeA4 HIS 15 H 0.19 -0.02 0.14 -0.55 8.41 8.18 1xfeA4 HIS 15 HA 0.00 0.28 0.52 -0.75 4.63 4.68 1xfeA4 HIS 15 HB2 0.02 -0.09 0.07 -0.04 3.26 3.23 1xfeA4 HIS 15 HB3 0.03 -0.06 -0.01 -0.04 3.20 3.13 1xfeA4 HIS 15 HD2 -0.01 0.04 0.14 -0.04 6.97 7.10 1xfeA4 HIS 15 HE1 -0.02 0.04 -0.02 -0.04 7.75 7.71 1xfeA4 SER 16 H 0.11 -0.10 -0.01 -0.55 8.46 7.91 1xfeA4 SER 16 HA -0.04 0.21 0.45 -0.75 4.49 4.36 1xfeA4 SER 16 HB2 0.01 0.13 0.09 -0.04 3.95 4.14 1xfeA4 SER 16 HB3 0.02 -0.03 0.09 -0.04 3.93 3.96 1xfeA4 GLY 17 H 0.06 -0.04 -0.84 -0.55 8.43 7.06 1xfeA4 GLY 17 HA2 0.02 0.13 0.19 -0.51 4.01 3.84 1xfeA4 GLY 17 HA3 0.01 0.21 0.71 -0.51 4.01 4.43 1xfeA4 GLU 18 H 0.06 -0.25 -0.06 -0.55 8.60 7.80 1xfeA4 GLU 18 HA 0.04 0.27 0.60 -0.75 4.29 4.45 1xfeA4 GLU 18 HB2 0.08 -0.11 0.02 -0.04 2.09 2.03 1xfeA4 GLU 18 HB3 0.06 0.08 0.14 -0.04 1.99 2.23 1xfeA4 GLU 18 HG2 0.05 -0.11 -0.19 -0.04 2.34 2.05 1xfeA4 GLU 18 HG3 0.07 -0.10 0.01 -0.04 2.34 2.28 1xfeA4 CYS 19 H 0.05 0.20 0.16 -0.55 8.50 8.36 1xfeA4 CYS 19 HA 0.08 0.34 1.07 -0.75 4.58 5.32 1xfeA4 CYS 19 HB2 0.04 0.07 0.23 -0.04 2.97 3.27 1xfeA4 CYS 19 HB3 0.04 0.04 0.16 -0.04 2.97 3.17 1xfeA4 ILE 20 H 0.17 0.93 0.33 -0.55 8.25 9.13 1xfeA4 ILE 20 HA 0.06 0.18 0.80 -0.75 4.18 4.47 1xfeA4 ILE 20 HB 0.03 0.00 0.08 -0.04 1.89 1.96 1xfeA4 ILE 20 HG12 0.19 -0.14 -0.30 -0.04 1.49 1.19 1xfeA4 ILE 20 HG13 0.22 0.07 -0.32 -0.04 1.21 1.13 1xfeA4 ILE 20 HG23 0.05 0.02 -0.07 -0.04 0.93 0.89 1xfeA4 ILE 20 HD13 0.07 -0.01 -0.16 -0.04 0.88 0.74 1xfeA4 THR 21 H 0.03 0.11 0.14 -0.55 8.28 8.01 1xfeA4 THR 21 HA 0.06 0.26 0.63 -0.75 4.39 4.59 1xfeA4 THR 21 HB -0.00 -0.06 0.12 -0.04 4.32 4.33 1xfeA4 THR 21 HG23 0.01 -0.01 0.09 -0.04 1.22 1.27 1xfeA4 LEU 22 H 0.07 0.44 0.12 -0.55 8.37 8.46 1xfeA4 LEU 22 HA -0.09 0.09 0.32 -0.75 4.35 3.91 1xfeA4 LEU 22 HB2 0.15 0.01 -0.00 -0.04 1.64 1.76 1xfeA4 LEU 22 HB3 0.21 0.14 -0.18 -0.04 1.64 1.77 1xfeA4 LEU 22 HG 0.05 -0.06 0.08 -0.04 1.64 1.67 1xfeA4 LEU 22 HD13 0.03 -0.01 -0.23 -0.04 0.93 0.68 1xfeA4 LEU 22 HD23 0.06 -0.01 -0.03 -0.04 0.89 0.88 1xfeA4 ASP 23 H -0.00 0.07 -0.17 -0.55 8.40 7.74 1xfeA4 ASP 23 HA -0.02 0.09 0.35 -0.75 4.63 4.30 1xfeA4 ASP 23 HB2 -0.02 -0.12 0.07 -0.04 2.71 2.61 1xfeA4 ASP 23 HB3 -0.01 0.06 -0.02 -0.04 2.70 2.69 1xfeA4 LYS 24 H -0.05 0.07 -0.21 -0.55 8.42 7.67 1xfeA4 LYS 24 HA -0.04 0.09 0.26 -0.75 4.32 3.88 1xfeA4 LYS 24 HB2 -0.04 -0.03 0.11 -0.04 1.87 1.87 1xfeA4 LYS 24 HB3 -0.03 -0.02 0.06 -0.04 1.79 1.75 1xfeA4 LYS 24 HG2 -0.04 -0.05 -0.00 -0.04 1.46 1.34 1xfeA4 LYS 24 HG3 -0.08 0.07 -0.10 -0.04 1.46 1.31 1xfeA4 LYS 24 HD2 -0.08 -0.06 -0.15 -0.04 1.69 1.36 1xfeA4 LYS 24 HD3 -0.06 -0.06 -0.10 -0.04 1.68 1.42 1xfeA4 LYS 24 HE2 -0.26 0.11 -0.51 -0.04 2.99 2.29 1xfeA4 LYS 24 HE3 -0.32 -0.18 -0.57 -0.04 2.99 1.87 1xfeA4 VAL 25 H -0.14 0.38 -1.45 -0.55 8.24 6.48 1xfeA4 VAL 25 HA -0.36 -0.14 0.31 -0.75 4.13 3.20 1xfeA4 VAL 25 HB -0.12 0.25 0.18 -0.04 2.12 2.39 1xfeA4 VAL 25 HG13 -0.05 -0.03 -0.16 -0.04 0.97 0.70 1xfeA4 VAL 25 HG23 -0.66 -0.07 0.06 -0.04 0.95 0.24 1xfeA4 CYS 26 H -0.11 0.05 0.10 -0.55 8.50 7.99 1xfeA4 CYS 26 HA 0.01 -0.02 0.30 -0.75 4.58 4.11 1xfeA4 CYS 26 HB2 -0.02 0.01 -0.14 -0.04 2.97 2.78 1xfeA4 CYS 26 HB3 -0.01 0.15 0.04 -0.04 2.97 3.11 1xfeA4 ASN 27 H 0.01 0.02 -0.13 -0.55 8.53 7.89 1xfeA4 ASN 27 HA 0.01 0.10 0.31 -0.75 4.76 4.43 1xfeA4 ASN 27 HB2 0.01 -0.28 0.15 -0.04 2.88 2.72 1xfeA4 ASN 27 HB3 -0.01 0.16 0.07 -0.04 2.79 2.98 1xfeA4 ASN 27 HD21 -0.00 -0.08 -0.08 -0.04 7.03 6.84 1xfeA4 ASN 27 HD22 0.03 -0.02 -0.38 -0.04 7.74 7.32 1xfeA4 MET 28 H 0.02 0.05 0.14 -0.55 8.47 8.13 1xfeA4 MET 28 HA 0.07 0.21 0.64 -0.75 4.52 4.68 1xfeA4 MET 28 HB2 0.02 0.01 0.08 -0.04 2.15 2.22 1xfeA4 MET 28 HB3 0.00 -0.04 0.04 -0.04 2.03 1.99 1xfeA4 MET 28 HG2 0.00 -0.03 -0.04 -0.04 2.63 2.52 1xfeA4 MET 28 HG3 0.03 0.05 0.09 -0.04 2.56 2.69 1xfeA4 MET 28 HE3 0.02 0.01 -0.01 -0.04 2.10 2.08 1xfeA4 ALA 29 H 0.00 -0.05 -0.02 -0.55 8.40 7.78 1xfeA4 ALA 29 HA -0.12 0.20 0.75 -0.75 4.34 4.42 1xfeA4 ALA 29 HB3 -0.06 -0.00 0.04 -0.04 1.41 1.35 1xfeA4 ARG 30 H -0.25 0.10 0.10 -0.55 8.46 7.86 1xfeA4 ARG 30 HA -0.26 0.05 0.41 -0.75 4.34 3.78 1xfeA4 ARG 30 HB2 -0.45 0.01 0.12 -0.04 1.90 1.55 1xfeA4 ARG 30 HB3 -0.21 0.01 -0.08 -0.04 1.80 1.48 1xfeA4 ARG 30 HG2 -0.34 0.23 0.01 -0.04 1.67 1.54 1xfeA4 ARG 30 HG3 -0.88 -0.13 0.07 -0.04 1.67 0.69 1xfeA4 ARG 30 HD2 -1.85 0.01 -0.01 -0.04 3.22 1.34 1xfeA4 ARG 30 HD3 -0.62 -0.02 0.01 -0.04 3.22 2.55 1xfeA4 ASP 31 H 0.26 0.02 0.19 -0.55 8.40 8.32 1xfeA4 ASP 31 HA 0.05 0.26 0.78 -0.75 4.63 4.96 1xfeA4 ASP 31 HB2 0.16 0.02 0.06 -0.04 2.71 2.92 1xfeA4 ASP 31 HB3 0.13 -0.14 -0.05 -0.04 2.70 2.59 1xfeA4 CYS 32 H 0.23 0.04 0.17 -0.55 8.50 8.40 1xfeA4 CYS 32 HA 0.08 0.33 0.73 -0.75 4.58 4.97 1xfeA4 CYS 32 HB2 0.19 -0.21 0.10 -0.04 2.97 3.02 1xfeA4 CYS 32 HB3 0.12 -0.06 0.20 -0.04 2.97 3.19 1xfeA4 ARG 33 H 0.08 0.17 0.15 -0.55 8.46 8.30 1xfeA4 ARG 33 HA 0.04 0.17 0.40 -0.75 4.34 4.19 1xfeA4 ARG 33 HB2 0.06 -0.10 0.15 -0.04 1.90 1.96 1xfeA4 ARG 33 HB3 0.04 0.10 0.03 -0.04 1.80 1.94 1xfeA4 ARG 33 HG2 0.03 -0.04 0.07 -0.04 1.67 1.69 1xfeA4 ARG 33 HG3 0.03 0.03 0.06 -0.04 1.67 1.75 1xfeA4 ARG 33 HD2 0.02 0.03 0.02 -0.04 3.22 3.25 1xfeA4 ARG 33 HD3 0.01 0.03 0.04 -0.04 3.22 3.25 1xfeA4 ASP 34 H 0.14 -0.09 -0.10 -0.55 8.40 7.81 1xfeA4 ASP 34 HA 0.24 0.31 0.76 -0.75 4.63 5.19 1xfeA4 ASP 34 HB2 0.11 -0.16 0.01 -0.04 2.71 2.63 1xfeA4 ASP 34 HB3 0.14 0.06 -0.04 -0.04 2.70 2.83 1xfeA4 TRP 35 H 0.31 -0.17 -0.46 -0.55 7.97 7.10 1xfeA4 TRP 35 HA 0.06 -0.21 0.40 -0.75 4.62 4.10 1xfeA4 TRP 35 HB2 0.02 -0.10 0.14 -0.04 3.23 3.25 1xfeA4 TRP 35 HB3 0.02 0.19 0.11 -0.04 3.23 3.50 1xfeA4 TRP 35 HD1 0.03 -0.04 -0.71 -0.04 7.22 6.46 1xfeA4 TRP 35 HE1 0.02 0.02 -0.00 -0.04 10.20 10.19 1xfeA4 TRP 35 HE3 0.00 -0.11 -0.07 -0.04 7.59 7.38 1xfeA4 TRP 35 HZ2 0.01 0.00 0.01 -0.04 7.44 7.42 1xfeA4 TRP 35 HZ3 -0.00 0.14 -0.15 -0.04 7.13 7.08 1xfeA4 TRP 35 HH2 0.00 0.04 -0.02 -0.04 7.19 7.17 1xfeA4 SER 36 H 0.10 -0.11 0.10 -0.55 8.46 8.00 1xfeA4 SER 36 HA -0.30 0.37 0.90 -0.75 4.49 4.71 1xfeA4 SER 36 HB2 -0.12 -0.03 -0.02 -0.04 3.95 3.74 1xfeA4 SER 36 HB3 -0.21 0.11 0.08 -0.04 3.93 3.87 1xfeA4 ASP 37 H 0.06 -0.16 0.07 -0.55 8.40 7.82 1xfeA4 ASP 37 HA 0.09 0.21 0.48 -0.75 4.63 4.66 1xfeA4 ASP 37 HB2 -0.01 0.06 0.11 -0.04 2.71 2.83 1xfeA4 ASP 37 HB3 0.39 0.03 0.07 -0.04 2.70 3.14 1xfeA4 GLU 38 H -0.20 -0.04 -0.74 -0.55 8.60 7.07 1xfeA4 GLU 38 HA -0.05 0.23 0.77 -0.75 4.29 4.48 1xfeA4 GLU 38 HB2 -0.46 -0.05 0.00 -0.04 2.09 1.54 1xfeA4 GLU 38 HB3 -0.05 0.09 0.03 -0.04 1.99 2.03 1xfeA4 GLU 38 HG2 0.52 0.18 -0.17 -0.04 2.34 2.83 1xfeA4 GLU 38 HG3 0.13 0.03 -0.11 -0.04 2.34 2.34 1xfeA4 PRO 39 HA -0.18 0.06 0.49 -0.51 4.44 4.30 1xfeA4 PRO 39 HB2 -0.06 -0.22 0.13 -0.04 2.28 2.08 1xfeA4 PRO 39 HB3 -0.10 0.09 0.08 -0.04 2.02 2.05 1xfeA4 PRO 39 HG2 -0.04 0.13 0.01 -0.04 2.03 2.09 1xfeA4 PRO 39 HG3 -0.04 0.05 0.04 -0.04 2.03 2.04 1xfeA4 PRO 39 HD2 -0.05 0.20 0.07 -0.04 3.68 3.87 1xfeA4 PRO 39 HD3 -0.07 0.06 -0.58 -0.04 3.65 3.02 1xfeA4 ILE 40 H -0.15 0.30 0.27 -0.55 8.25 8.12 1xfeA4 ILE 40 HA -0.02 0.13 0.33 -0.75 4.18 3.87 1xfeA4 ILE 40 HB -0.04 -0.07 0.11 -0.04 1.89 1.85 1xfeA4 ILE 40 HG12 0.02 0.05 0.05 -0.04 1.49 1.57 1xfeA4 ILE 40 HG13 -0.12 0.07 0.18 -0.04 1.21 1.30 1xfeA4 ILE 40 HG23 0.01 0.01 -0.01 -0.04 0.93 0.91 1xfeA4 ILE 40 HD13 0.05 -0.00 0.04 -0.04 0.88 0.93 1xfeA4 LYS 41 H -0.05 0.02 -0.22 -0.55 8.42 7.61 1xfeA4 LYS 41 HA -0.01 0.17 0.55 -0.75 4.32 4.27 1xfeA4 LYS 41 HB2 -0.01 0.03 0.04 -0.04 1.87 1.89 1xfeA4 LYS 41 HB3 -0.02 -0.01 0.06 -0.04 1.79 1.77 1xfeA4 LYS 41 HG2 -0.03 0.01 -0.00 -0.04 1.46 1.39 1xfeA4 LYS 41 HG3 -0.04 -0.17 0.00 -0.04 1.46 1.21 1xfeA4 LYS 41 HD2 -0.03 -0.01 -0.13 -0.04 1.69 1.48 1xfeA4 LYS 41 HD3 -0.01 0.06 -0.51 -0.04 1.68 1.18 1xfeA4 LYS 41 HE2 -0.00 0.01 -0.07 -0.04 2.99 2.89 1xfeA4 LYS 41 HE3 -0.02 -0.02 -0.04 -0.04 2.99 2.88 1xfeA4 GLU 42 H -0.03 0.01 -0.30 -0.55 8.60 7.73 1xfeA4 GLU 42 HA 0.01 0.10 0.68 -0.75 4.29 4.32 1xfeA4 GLU 42 HB2 -0.04 -0.13 0.06 -0.04 2.09 1.95 1xfeA4 GLU 42 HB3 -0.02 0.13 0.04 -0.04 1.99 2.10 1xfeA4 GLU 42 HG2 0.00 0.01 0.05 -0.04 2.34 2.36 1xfeA4 GLU 42 HG3 -0.03 -0.03 -0.01 -0.04 2.34 2.23 1xfeA4 CYS 43 H -0.01 0.19 -0.40 -0.55 8.50 7.73 1xfeA4 CYS 43 HA 0.01 0.16 1.07 -0.75 4.58 5.06 1xfeA4 CYS 43 HB2 -0.01 0.04 0.02 -0.04 2.97 2.98 1xfeA4 CYS 43 HB3 0.01 -0.05 -0.04 -0.04 2.97 2.84 1xfeA4 GLY 44 H 0.02 0.13 0.08 -0.55 8.43 8.12 1xfeA4 GLY 44 HA2 0.02 -0.01 0.22 -0.51 4.01 3.73 1xfeA4 GLY 44 HA3 0.01 0.10 0.38 -0.51 4.01 3.99 1xfeA4 THR 45 H 0.03 0.11 -0.86 -0.55 8.28 7.01 1xfeA4 THR 45 HA 0.01 0.09 0.42 -0.75 4.39 4.16 1xfeA4 THR 45 HB 0.06 -0.15 0.06 -0.04 4.32 4.25 1xfeA4 THR 45 HG23 0.02 0.06 -0.01 -0.04 1.22 1.25 1xfeA4 ASN 46 H 0.00 0.31 0.14 -0.55 8.53 8.44 1xfeA4 ASN 46 HA -0.00 0.02 0.42 -0.75 4.76 4.44 1xfeA4 ASN 46 HB2 -0.00 0.08 0.08 -0.04 2.88 3.00 1xfeA4 ASN 46 HB3 -0.01 0.06 0.17 -0.04 2.79 2.97 1xfeA4 ASN 46 HD21 -0.01 0.06 0.01 -0.04 7.03 7.05 1xfeA4 ASN 46 HD22 -0.02 -0.04 -0.02 -0.04 7.74 7.63 1xfeA4 GLU 47 H -0.02 0.68 0.14 -0.55 8.60 8.85 1xfeA4 GLU 47 HA -0.09 0.16 0.48 -0.75 4.29 4.09 1xfeA4 GLU 47 HB2 -0.26 -0.03 0.04 -0.04 2.09 1.80 1xfeA4 GLU 47 HB3 -0.25 0.03 0.01 -0.04 1.99 1.74 1xfeA4 GLU 47 HG2 0.04 0.01 -0.05 -0.04 2.34 2.30 1xfeA4 GLU 47 HG3 0.02 -0.08 -0.28 -0.04 2.34 1.96 1xfeA4 CYS 48 H -0.14 0.10 -0.07 -0.55 8.50 7.84 1xfeA4 CYS 48 HA -0.25 0.06 0.37 -0.75 4.58 4.01 1xfeA4 CYS 48 HB2 -0.05 -0.12 0.12 -0.04 2.97 2.87 1xfeA4 CYS 48 HB3 -0.06 0.10 -0.07 -0.04 2.97 2.90 1xfeA4 LEU 49 H -0.05 0.14 -0.10 -0.55 8.37 7.82 1xfeA4 LEU 49 HA -0.03 0.07 0.18 -0.75 4.35 3.81 1xfeA4 LEU 49 HB2 -0.02 0.04 -0.08 -0.04 1.64 1.54 1xfeA4 LEU 49 HB3 -0.02 0.07 0.05 -0.04 1.64 1.70 1xfeA4 LEU 49 HG -0.02 -0.08 0.05 -0.04 1.64 1.56 1xfeA4 LEU 49 HD13 -0.01 0.01 0.00 -0.04 0.93 0.90 1xfeA4 LEU 49 HD23 -0.01 0.00 -0.02 -0.04 0.89 0.82 1xfeA4 ASP 50 H -0.08 -0.12 -1.59 -0.55 8.40 6.07 1xfeA4 ASP 50 HA -0.04 0.02 0.27 -0.75 4.63 4.13 1xfeA4 ASP 50 HB2 -0.07 0.02 0.18 -0.04 2.71 2.81 1xfeA4 ASP 50 HB3 -0.08 0.14 0.02 -0.04 2.70 2.73 1xfeA4 ASN 51 H -0.05 0.16 -0.72 -0.55 8.53 7.36 1xfeA4 ASN 51 HA -0.03 0.23 0.79 -0.75 4.76 5.00 1xfeA4 ASN 51 HB2 -0.03 -0.04 0.13 -0.04 2.88 2.90 1xfeA4 ASN 51 HB3 -0.05 0.13 -0.12 -0.04 2.79 2.72 1xfeA4 ASN 51 HD21 -0.03 0.10 -0.09 -0.04 7.03 6.97 1xfeA4 ASN 51 HD22 -0.05 -0.05 -0.50 -0.04 7.74 7.09 1xfeA4 ASN 52 H -0.02 0.08 0.07 -0.55 8.53 8.11 1xfeA4 ASN 52 HA -0.01 0.17 0.59 -0.75 4.76 4.75 1xfeA4 ASN 52 HB2 0.01 0.11 0.04 -0.04 2.88 3.00 1xfeA4 ASN 52 HB3 -0.01 -0.01 0.06 -0.04 2.79 2.80 1xfeA4 ASN 52 HD21 0.03 0.49 -0.53 -0.04 7.03 6.97 1xfeA4 ASN 52 HD22 0.00 -0.13 -0.67 -0.04 7.74 6.90 1xfeA4 GLY 53 H -0.02 -0.17 -0.09 -0.55 8.43 7.60 1xfeA4 GLY 53 HA2 -0.01 0.18 0.17 -0.51 4.01 3.84 1xfeA4 GLY 53 HA3 0.02 0.17 -0.11 -0.51 4.01 3.58 1xfeA4 GLY 54 H -0.06 0.06 0.01 -0.55 8.43 7.89 1xfeA4 GLY 54 HA2 -0.18 0.29 0.54 -0.51 4.01 4.15 1xfeA4 GLY 54 HA3 -0.13 -0.05 0.49 -0.51 4.01 3.81 1xfeA4 CYS 55 H -0.03 0.15 -1.21 -0.55 8.50 6.87 1xfeA4 CYS 55 HA -0.01 0.19 0.70 -0.75 4.58 4.70 1xfeA4 CYS 55 HB2 -0.01 -0.10 -0.00 -0.04 2.97 2.81 1xfeA4 CYS 55 HB3 -0.01 0.07 0.14 -0.04 2.97 3.13 1xfeA4 SER 56 H -0.01 0.02 -0.22 -0.55 8.46 7.70 1xfeA4 SER 56 HA 0.02 0.07 0.37 -0.75 4.49 4.20 1xfeA4 SER 56 HB2 -0.17 0.33 -0.09 -0.04 3.95 3.99 1xfeA4 SER 56 HB3 -0.25 -0.04 0.01 -0.04 3.93 3.61 1xfeA4 HIS 57 H -0.04 0.16 0.09 -0.55 8.41 8.07 1xfeA4 HIS 57 HA -0.03 0.26 0.92 -0.75 4.63 5.04 1xfeA4 HIS 57 HB2 -0.02 0.01 0.26 -0.04 3.26 3.48 1xfeA4 HIS 57 HB3 -0.02 0.03 0.08 -0.04 3.20 3.25 1xfeA4 HIS 57 HD2 -0.11 -0.00 0.05 -0.04 6.97 6.87 1xfeA4 HIS 57 HE1 -0.10 0.01 0.00 -0.04 7.75 7.62 1xfeA4 VAL 58 H 0.09 0.31 0.18 -0.55 8.24 8.26 1xfeA4 VAL 58 HA 0.03 0.18 0.94 -0.75 4.13 4.53 1xfeA4 VAL 58 HB 0.04 -0.02 -0.10 -0.04 2.12 1.99 1xfeA4 VAL 58 HG13 0.03 0.02 -0.05 -0.04 0.97 0.93 1xfeA4 VAL 58 HG23 0.08 -0.00 -0.15 -0.04 0.95 0.83 1xfeA4 CYS 59 H 0.01 0.21 0.07 -0.55 8.50 8.24 1xfeA4 CYS 59 HA 0.03 -0.02 1.17 -0.75 4.58 5.00 1xfeA4 CYS 59 HB2 -0.00 -0.08 0.04 -0.04 2.97 2.88 1xfeA4 CYS 59 HB3 -0.04 0.06 0.15 -0.04 2.97 3.10 1xfeA4 ASN 60 H 0.05 0.41 0.17 -0.55 8.53 8.62 1xfeA4 ASN 60 HA 0.03 0.09 0.75 -0.75 4.76 4.88 1xfeA4 ASN 60 HB2 0.04 0.01 0.03 -0.04 2.88 2.92 1xfeA4 ASN 60 HB3 0.05 -0.02 0.02 -0.04 2.79 2.79 1xfeA4 ASN 60 HD21 0.03 -0.00 -0.06 -0.04 7.03 6.96 1xfeA4 ASN 60 HD22 0.02 0.01 -0.06 -0.04 7.74 7.67 1xfeA4 ASP 61 H 0.04 0.20 0.16 -0.55 8.40 8.25 1xfeA4 ASP 61 HA 0.16 0.03 0.86 -0.75 4.63 4.93 1xfeA4 ASP 61 HB2 0.01 -0.13 0.14 -0.04 2.71 2.70 1xfeA4 ASP 61 HB3 0.04 0.07 0.06 -0.04 2.70 2.83 1xfeA4 LEU 62 H 0.09 0.30 0.13 -0.55 8.37 8.34 1xfeA4 LEU 62 HA 0.04 0.16 0.76 -0.75 4.35 4.55 1xfeA4 LEU 62 HB2 0.04 0.55 0.17 -0.04 1.64 2.35 1xfeA4 LEU 62 HB3 0.03 -0.17 0.14 -0.04 1.64 1.59 1xfeA4 LEU 62 HG 0.04 0.00 -0.10 -0.04 1.64 1.54 1xfeA4 LEU 62 HD13 0.03 -0.00 -0.02 -0.04 0.93 0.90 1xfeA4 LEU 62 HD23 0.03 0.01 -0.08 -0.04 0.89 0.81 1xfeA4 LYS 63 H 0.02 0.19 0.17 -0.55 8.42 8.25 1xfeA4 LYS 63 HA 0.02 -0.16 0.64 -0.75 4.32 4.07 1xfeA4 LYS 63 HB2 0.01 0.06 0.07 -0.04 1.87 1.96 1xfeA4 LYS 63 HB3 0.01 0.07 0.12 -0.04 1.79 1.94 1xfeA4 LYS 63 HG2 0.02 -0.08 0.08 -0.04 1.46 1.43 1xfeA4 LYS 63 HG3 0.01 0.11 0.07 -0.04 1.46 1.60 1xfeA4 LYS 63 HD2 0.01 -0.10 0.07 -0.04 1.69 1.63 1xfeA4 LYS 63 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1xfeA4 LYS 63 HE2 0.01 0.20 0.06 -0.04 2.99 3.21 1xfeA4 LYS 63 HE3 0.02 0.01 -0.02 -0.04 2.99 2.95 1xfeA4 ILE 64 H 0.03 0.00 -0.24 -0.55 8.25 7.49 1xfeA4 ILE 64 HA 0.01 0.26 0.87 -0.75 4.18 4.57 1xfeA4 ILE 64 HB 0.05 0.00 -0.03 -0.04 1.89 1.87 1xfeA4 ILE 64 HG12 0.12 -0.03 0.15 -0.04 1.49 1.68 1xfeA4 ILE 64 HG13 0.05 0.04 0.17 -0.04 1.21 1.43 1xfeA4 ILE 64 HG23 0.08 -0.01 -0.01 -0.04 0.93 0.95 1xfeA4 ILE 64 HD13 0.30 -0.01 0.08 -0.04 0.88 1.21 1xfeA4 GLY 65 H 0.02 0.34 -0.42 -0.55 8.43 7.82 1xfeA4 GLY 65 HA2 -0.09 -0.01 0.37 -0.51 4.01 3.77 1xfeA4 GLY 65 HA3 -0.07 0.21 0.86 -0.51 4.01 4.49 1xfeA4 TYR 66 H -0.31 0.16 0.20 -0.55 8.29 7.78 1xfeA4 TYR 66 HA 0.00 0.02 1.14 -0.75 4.56 4.97 1xfeA4 TYR 66 HB2 0.00 0.01 -0.07 -0.04 3.06 2.96 1xfeA4 TYR 66 HB3 -0.00 -0.00 0.13 -0.04 2.98 3.06 1xfeA4 TYR 66 HD2 -0.00 0.03 -0.30 -0.04 7.15 6.84 1xfeA4 TYR 66 HE2 -0.01 0.03 -0.04 -0.04 6.85 6.80 1xfeA4 GLU 67 H 0.15 0.88 0.41 -0.55 8.60 9.49 1xfeA4 GLU 67 HA 0.09 0.22 0.94 -0.75 4.29 4.78 1xfeA4 GLU 67 HB2 0.04 0.05 -0.02 -0.04 2.09 2.12 1xfeA4 GLU 67 HB3 0.02 0.03 0.07 -0.04 1.99 2.07 1xfeA4 GLU 67 HG2 0.06 0.11 0.14 -0.04 2.34 2.61 1xfeA4 GLU 67 HG3 0.03 -0.02 -0.02 -0.04 2.34 2.29 1xfeA4 CYS 68 H 0.06 0.19 0.16 -0.55 8.50 8.36 1xfeA4 CYS 68 HA 0.05 0.03 0.90 -0.75 4.58 4.80 1xfeA4 CYS 68 HB2 0.01 -0.02 -0.10 -0.04 2.97 2.82 1xfeA4 CYS 68 HB3 0.00 0.01 -0.03 -0.04 2.97 2.92 1xfeA4 LEU 69 H 0.02 0.47 0.46 -0.55 8.37 8.77 1xfeA4 LEU 69 HA 0.03 0.16 0.93 -0.75 4.35 4.71 1xfeA4 LEU 69 HB2 0.04 0.06 -0.01 -0.04 1.64 1.68 1xfeA4 LEU 69 HB3 0.04 -0.05 0.05 -0.04 1.64 1.64 1xfeA4 LEU 69 HG 0.03 -0.15 -0.07 -0.04 1.64 1.41 1xfeA4 LEU 69 HD13 0.03 -0.00 -0.18 -0.04 0.93 0.74 1xfeA4 LEU 69 HD23 0.03 0.07 -0.37 -0.04 0.89 0.58 1xfeA4 CYS 70 H 0.05 0.24 0.11 -0.55 8.50 8.35 1xfeA4 CYS 70 HA 0.09 0.05 0.61 -0.75 4.58 4.58 1xfeA4 CYS 70 HB2 -0.00 -0.05 -0.53 -0.04 2.97 2.35 1xfeA4 CYS 70 HB3 0.09 0.17 -0.27 -0.04 2.97 2.93 1xfeA4 PRO 71 HA 0.09 -0.01 0.35 -0.51 4.44 4.36 1xfeA4 PRO 71 HB2 0.37 0.07 0.01 -0.04 2.28 2.69 1xfeA4 PRO 71 HB3 0.14 0.01 0.14 -0.04 2.02 2.26 1xfeA4 PRO 71 HG2 0.26 0.05 0.07 -0.04 2.03 2.38 1xfeA4 PRO 71 HG3 0.14 0.04 0.08 -0.04 2.03 2.25 1xfeA4 PRO 71 HD2 0.27 0.10 0.16 -0.04 3.68 4.17 1xfeA4 PRO 71 HD3 0.16 0.10 0.14 -0.04 3.65 4.01 1xfeA4 ASP 72 H 0.03 0.05 0.18 -0.55 8.40 8.11 1xfeA4 ASP 72 HA 0.01 0.09 0.43 -0.75 4.63 4.40 1xfeA4 ASP 72 HB2 -0.00 -0.00 0.17 -0.04 2.71 2.83 1xfeA4 ASP 72 HB3 -0.04 0.00 0.06 -0.04 2.70 2.68 1xfeA4 GLY 73 H -0.03 0.12 0.13 -0.55 8.43 8.11 1xfeA4 GLY 73 HA2 -0.07 -0.02 0.39 -0.51 4.01 3.80 1xfeA4 GLY 73 HA3 -0.20 0.09 0.53 -0.51 4.01 3.93 1xfeA4 PHE 74 H -0.09 0.44 -0.75 -0.55 8.34 7.39 1xfeA4 PHE 74 HA 0.01 -0.01 0.40 -0.75 4.62 4.28 1xfeA4 PHE 74 HB2 0.03 0.17 -0.11 -0.04 3.15 3.20 1xfeA4 PHE 74 HB3 0.02 -0.03 -0.11 -0.04 3.06 2.90 1xfeA4 PHE 74 HD2 0.04 -0.03 -0.03 -0.04 7.28 7.22 1xfeA4 PHE 74 HE2 0.03 -0.02 -0.02 -0.04 7.38 7.33 1xfeA4 PHE 74 HZ 0.02 -0.02 -0.01 -0.04 7.32 7.28 1xfeA4 GLN 75 H 0.20 0.07 0.13 -0.55 8.47 8.32 1xfeA4 GLN 75 HA 0.06 0.27 0.83 -0.75 4.36 4.77 1xfeA4 GLN 75 HB2 0.05 0.13 -0.03 -0.04 2.15 2.26 1xfeA4 GLN 75 HB3 0.05 -0.10 0.01 -0.04 2.02 1.94 1xfeA4 GLN 75 HG2 0.02 -0.03 -0.20 -0.04 2.40 2.14 1xfeA4 GLN 75 HG3 0.02 -0.01 0.09 -0.04 2.39 2.46 1xfeA4 GLN 75 HE21 0.01 0.03 -0.01 -0.04 6.97 6.96 1xfeA4 GLN 75 HE22 0.01 0.00 -0.01 -0.04 7.69 7.65 1xfeA4 LEU 76 H 0.01 0.22 0.08 -0.55 8.37 8.13 1xfeA4 LEU 76 HA -0.06 0.27 1.10 -0.75 4.35 4.91 1xfeA4 LEU 76 HB2 -0.02 0.03 -0.20 -0.04 1.64 1.40 1xfeA4 LEU 76 HB3 -0.01 -0.04 0.07 -0.04 1.64 1.62 1xfeA4 LEU 76 HG -0.03 -0.01 -0.50 -0.04 1.64 1.06 1xfeA4 LEU 76 HD13 -0.06 0.01 -0.51 -0.04 0.93 0.33 1xfeA4 LEU 76 HD23 0.00 0.02 -0.36 -0.04 0.89 0.51 1xfeA4 VAL 77 H -0.05 0.24 -0.11 -0.55 8.24 7.76 1xfeA4 VAL 77 HA -0.01 0.15 0.81 -0.75 4.13 4.33 1xfeA4 VAL 77 HB -0.01 0.06 -0.05 -0.04 2.12 2.08 1xfeA4 VAL 77 HG13 -0.00 0.01 -0.13 -0.04 0.97 0.81 1xfeA4 VAL 77 HG23 -0.04 -0.02 -0.24 -0.04 0.95 0.62 1xfeA4 ALA 78 H -0.01 0.22 0.17 -0.55 8.40 8.24 1xfeA4 ALA 78 HA -0.01 0.09 0.33 -0.75 4.34 4.00 1xfeA4 ALA 78 HB3 -0.01 0.02 0.08 -0.04 1.41 1.46 1xfeA4 GLN 79 H -0.01 0.11 -0.31 -0.55 8.47 7.72 1xfeA4 GLN 79 HA -0.00 0.05 0.21 -0.75 4.36 3.86 1xfeA4 GLN 79 HB2 0.00 0.18 -0.34 -0.04 2.15 1.94 1xfeA4 GLN 79 HB3 0.01 0.03 0.19 -0.04 2.02 2.21 1xfeA4 GLN 79 HG2 -0.01 0.02 0.05 -0.04 2.40 2.42 1xfeA4 GLN 79 HG3 -0.00 -0.07 -0.03 -0.04 2.39 2.25 1xfeA4 GLN 79 HE21 -0.01 0.02 0.03 -0.04 6.97 6.96 1xfeA4 GLN 79 HE22 -0.01 -0.01 -0.00 -0.04 7.69 7.63 1xfeA4 ARG 80 H -0.02 -0.00 -0.76 -0.55 8.46 7.13 1xfeA4 ARG 80 HA 0.00 0.03 0.46 -0.75 4.34 4.07 1xfeA4 ARG 80 HB2 0.00 0.02 -0.11 -0.04 1.90 1.76 1xfeA4 ARG 80 HB3 -0.00 0.11 0.04 -0.04 1.80 1.90 1xfeA4 ARG 80 HG2 0.06 0.15 0.19 -0.04 1.67 2.03 1xfeA4 ARG 80 HG3 0.04 0.00 -0.22 -0.04 1.67 1.45 1xfeA4 ARG 80 HD2 0.01 -0.01 0.09 -0.04 3.22 3.27 1xfeA4 ARG 80 HD3 0.08 0.08 0.13 -0.04 3.22 3.47 1xfeA4 ARG 81 H -0.04 0.25 0.12 -0.55 8.46 8.24 1xfeA4 ARG 81 HA -0.11 0.14 0.57 -0.75 4.34 4.18 1xfeA4 ARG 81 HB2 -0.04 0.18 0.13 -0.04 1.90 2.13 1xfeA4 ARG 81 HB3 -0.06 -0.09 -0.04 -0.04 1.80 1.57 1xfeA4 ARG 81 HG2 -0.03 -0.01 0.00 -0.04 1.67 1.59 1xfeA4 ARG 81 HG3 -0.04 0.01 0.06 -0.04 1.67 1.65 1xfeA4 ARG 81 HD2 -0.02 -0.05 -0.05 -0.04 3.22 3.06 1xfeA4 ARG 81 HD3 -0.02 -0.03 -0.01 -0.04 3.22 3.13 1xfeA4 CYS 82 H -0.24 0.20 0.11 -0.55 8.50 8.02 1xfeA4 CYS 82 HA -0.17 0.25 1.08 -0.75 4.58 4.99 1xfeA4 CYS 82 HB2 -1.10 -0.04 0.17 -0.04 2.97 1.96 1xfeA4 CYS 82 HB3 -0.37 0.03 0.06 -0.04 2.97 2.64 1xfeA4 GLU 83 H -0.04 0.24 0.02 -0.55 8.60 8.26 1xfeA4 GLU 83 HA -0.00 0.13 0.29 -0.75 4.29 3.95 1xfeA4 GLU 83 HB2 -0.04 -0.05 -0.51 -0.04 2.09 1.45 1xfeA4 GLU 83 HB3 -0.01 -0.02 -0.04 -0.04 1.99 1.88 1xfeA4 GLU 83 HG2 0.00 -0.00 0.11 -0.04 2.34 2.41 1xfeA4 GLU 83 HG3 -0.03 0.09 0.06 -0.04 2.34 2.42