============================================================================= 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 1.000 118.506 2.061 1.659 -99.200 -91.000 HIS 15 0.900 116.622 8.890 -6.538 -99.200 -91.000 TRP 35 1.040 114.351 -0.952 -9.819 -99.200 -91.000 TRP6 35 1.020 114.871 -3.253 -9.861 -99.200 -91.000 HIS 57 0.900 147.499 -0.078 3.421 -99.200 -91.000 TYR 66 0.840 133.838 1.346 -4.449 -99.200 -91.000 PHE 74 1.000 148.048 1.505 9.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xfeA9 GLY 1 HA2 -0.00 -0.11 0.23 -0.51 4.01 3.62 1xfeA9 GLY 1 HA3 -0.00 -0.01 0.16 -0.51 4.01 3.64 1xfeA9 ASN 2 H -0.00 0.04 0.09 -0.55 8.53 8.11 1xfeA9 ASN 2 HA -0.00 0.08 0.45 -0.75 4.76 4.54 1xfeA9 ASN 2 HB2 -0.00 0.00 0.00 -0.04 2.88 2.84 1xfeA9 ASN 2 HB3 -0.00 0.02 0.09 -0.04 2.79 2.85 1xfeA9 ASN 2 HD21 -0.00 0.02 0.05 -0.04 7.03 7.06 1xfeA9 ASN 2 HD22 -0.00 0.00 0.02 -0.04 7.74 7.72 1xfeA9 VAL 3 H -0.00 0.13 0.12 -0.55 8.24 7.94 1xfeA9 VAL 3 HA -0.00 0.18 0.83 -0.75 4.13 4.39 1xfeA9 VAL 3 HB -0.00 0.06 0.05 -0.04 2.12 2.19 1xfeA9 VAL 3 HG13 -0.00 -0.01 0.16 -0.04 0.97 1.08 1xfeA9 VAL 3 HG23 -0.00 -0.00 -0.09 -0.04 0.95 0.82 1xfeA9 THR 4 H -0.00 0.30 0.05 -0.55 8.28 8.07 1xfeA9 THR 4 HA -0.00 0.16 0.95 -0.75 4.39 4.75 1xfeA9 THR 4 HB -0.00 0.02 0.09 -0.04 4.32 4.38 1xfeA9 THR 4 HG23 -0.00 -0.01 -0.08 -0.04 1.22 1.09 1xfeA9 LEU 5 H -0.00 0.29 0.14 -0.55 8.37 8.25 1xfeA9 LEU 5 HA -0.01 0.05 0.45 -0.75 4.35 4.09 1xfeA9 LEU 5 HB2 -0.01 -0.06 0.01 -0.04 1.64 1.54 1xfeA9 LEU 5 HB3 -0.00 0.18 0.10 -0.04 1.64 1.87 1xfeA9 LEU 5 HG -0.00 0.00 -0.10 -0.04 1.64 1.50 1xfeA9 LEU 5 HD13 -0.00 0.01 -0.04 -0.04 0.93 0.85 1xfeA9 LEU 5 HD23 -0.00 0.03 -0.48 -0.04 0.89 0.40 1xfeA9 CYS 6 H -0.01 0.19 0.05 -0.55 8.50 8.18 1xfeA9 CYS 6 HA -0.00 0.19 0.72 -0.75 4.58 4.74 1xfeA9 CYS 6 HB2 -0.01 -0.02 0.09 -0.04 2.97 2.99 1xfeA9 CYS 6 HB3 -0.01 0.04 0.17 -0.04 2.97 3.13 1xfeA9 GLU 7 H -0.00 0.24 -0.65 -0.55 8.60 7.64 1xfeA9 GLU 7 HA -0.01 0.15 0.84 -0.75 4.29 4.53 1xfeA9 GLU 7 HB2 -0.01 -0.02 -0.18 -0.04 2.09 1.83 1xfeA9 GLU 7 HB3 -0.01 -0.00 -0.01 -0.04 1.99 1.93 1xfeA9 GLU 7 HG2 -0.01 0.03 -0.07 -0.04 2.34 2.25 1xfeA9 GLU 7 HG3 -0.02 0.02 -0.02 -0.04 2.34 2.28 1xfeA9 GLY 8 H 0.00 0.23 0.10 -0.55 8.43 8.22 1xfeA9 GLY 8 HA2 0.00 0.09 0.42 -0.51 4.01 4.02 1xfeA9 GLY 8 HA3 0.01 0.09 0.27 -0.51 4.01 3.87 1xfeA9 PRO 9 HA 0.01 0.04 0.48 -0.51 4.44 4.46 1xfeA9 PRO 9 HB2 0.01 0.04 -0.02 -0.04 2.28 2.27 1xfeA9 PRO 9 HB3 0.01 0.03 0.11 -0.04 2.02 2.13 1xfeA9 PRO 9 HG2 0.01 0.04 0.05 -0.04 2.03 2.10 1xfeA9 PRO 9 HG3 0.01 0.06 0.07 -0.04 2.03 2.12 1xfeA9 PRO 9 HD2 0.01 0.13 0.18 -0.04 3.68 3.96 1xfeA9 PRO 9 HD3 0.01 0.14 0.16 -0.04 3.65 3.92 1xfeA9 ASN 10 H 0.02 0.13 0.19 -0.55 8.53 8.33 1xfeA9 ASN 10 HA 0.04 0.05 0.37 -0.75 4.76 4.47 1xfeA9 ASN 10 HB2 0.02 -0.10 0.22 -0.04 2.88 2.98 1xfeA9 ASN 10 HB3 0.02 0.00 0.05 -0.04 2.79 2.82 1xfeA9 ASN 10 HD21 0.02 -0.19 0.19 -0.04 7.03 7.01 1xfeA9 ASN 10 HD22 0.01 0.01 -0.01 -0.04 7.74 7.72 1xfeA9 LYS 11 H 0.04 0.11 -0.25 -0.55 8.42 7.76 1xfeA9 LYS 11 HA 0.07 0.16 0.80 -0.75 4.32 4.58 1xfeA9 LYS 11 HB2 0.02 0.08 -0.02 -0.04 1.87 1.92 1xfeA9 LYS 11 HB3 0.03 0.04 -0.05 -0.04 1.79 1.76 1xfeA9 LYS 11 HG2 0.02 0.15 -0.53 -0.04 1.46 1.06 1xfeA9 LYS 11 HG3 0.02 -0.09 -0.24 -0.04 1.46 1.11 1xfeA9 LYS 11 HD2 0.04 -0.01 -0.11 -0.04 1.69 1.57 1xfeA9 LYS 11 HD3 0.03 0.07 -0.15 -0.04 1.68 1.59 1xfeA9 LYS 11 HE2 0.02 0.02 -0.13 -0.04 2.99 2.86 1xfeA9 LYS 11 HE3 0.01 -0.01 -0.19 -0.04 2.99 2.76 1xfeA9 PHE 12 H 0.14 0.37 0.24 -0.55 8.34 8.53 1xfeA9 PHE 12 HA 0.00 0.15 0.80 -0.75 4.62 4.82 1xfeA9 PHE 12 HB2 0.00 -0.05 -0.43 -0.04 3.15 2.63 1xfeA9 PHE 12 HB3 -0.00 0.01 -0.28 -0.04 3.06 2.75 1xfeA9 PHE 12 HD2 0.01 -0.06 -0.25 -0.04 7.28 6.94 1xfeA9 PHE 12 HE2 0.02 -0.10 -0.18 -0.04 7.38 7.08 1xfeA9 PHE 12 HZ 0.03 0.18 -0.11 -0.04 7.32 7.39 1xfeA9 LYS 13 H -0.77 0.22 0.10 -0.55 8.42 7.42 1xfeA9 LYS 13 HA -0.05 0.38 1.11 -0.75 4.32 5.00 1xfeA9 LYS 13 HB2 -0.11 0.05 0.03 -0.04 1.87 1.80 1xfeA9 LYS 13 HB3 -0.09 0.07 0.02 -0.04 1.79 1.74 1xfeA9 LYS 13 HG2 -0.24 -0.08 0.06 -0.04 1.46 1.16 1xfeA9 LYS 13 HG3 -0.26 0.01 0.15 -0.04 1.46 1.31 1xfeA9 LYS 13 HD2 -0.09 0.03 -0.01 -0.04 1.69 1.58 1xfeA9 LYS 13 HD3 -0.11 -0.02 0.01 -0.04 1.68 1.52 1xfeA9 LYS 13 HE2 -0.11 0.06 -0.00 -0.04 2.99 2.90 1xfeA9 LYS 13 HE3 -0.07 -0.00 -0.01 -0.04 2.99 2.87 1xfeA9 CYS 14 H 0.04 0.23 -0.05 -0.55 8.50 8.18 1xfeA9 CYS 14 HA 0.16 0.11 0.31 -0.75 4.58 4.41 1xfeA9 CYS 14 HB2 0.06 -0.11 0.14 -0.04 2.97 3.02 1xfeA9 CYS 14 HB3 0.10 -0.35 0.26 -0.04 2.97 2.94 1xfeA9 HIS 15 H 0.18 -0.11 0.21 -0.55 8.41 8.14 1xfeA9 HIS 15 HA 0.00 0.31 0.59 -0.75 4.63 4.78 1xfeA9 HIS 15 HB2 0.07 -0.04 0.16 -0.04 3.26 3.41 1xfeA9 HIS 15 HB3 0.05 -0.07 0.08 -0.04 3.20 3.22 1xfeA9 HIS 15 HD2 0.02 0.04 0.05 -0.04 6.97 7.04 1xfeA9 HIS 15 HE1 0.02 0.02 0.00 -0.04 7.75 7.75 1xfeA9 SER 16 H 0.10 -0.18 0.03 -0.55 8.46 7.87 1xfeA9 SER 16 HA 0.02 0.22 0.46 -0.75 4.49 4.43 1xfeA9 SER 16 HB2 0.04 -0.07 -0.02 -0.04 3.95 3.86 1xfeA9 SER 16 HB3 0.03 0.14 0.10 -0.04 3.93 4.15 1xfeA9 GLY 17 H -0.01 -0.07 -0.85 -0.55 8.43 6.95 1xfeA9 GLY 17 HA2 -0.04 0.15 0.16 -0.51 4.01 3.77 1xfeA9 GLY 17 HA3 -0.03 0.21 0.74 -0.51 4.01 4.43 1xfeA9 GLU 18 H 0.01 -0.26 -0.04 -0.55 8.60 7.77 1xfeA9 GLU 18 HA 0.01 0.27 0.61 -0.75 4.29 4.42 1xfeA9 GLU 18 HB2 0.03 -0.16 0.06 -0.04 2.09 1.98 1xfeA9 GLU 18 HB3 0.05 -0.03 -0.01 -0.04 1.99 1.96 1xfeA9 GLU 18 HG2 0.02 0.02 0.13 -0.04 2.34 2.47 1xfeA9 GLU 18 HG3 0.01 0.03 -0.00 -0.04 2.34 2.34 1xfeA9 CYS 19 H 0.03 0.19 0.13 -0.55 8.50 8.30 1xfeA9 CYS 19 HA 0.05 0.43 1.06 -0.75 4.58 5.37 1xfeA9 CYS 19 HB2 0.02 -0.05 0.15 -0.04 2.97 3.04 1xfeA9 CYS 19 HB3 0.02 0.05 0.06 -0.04 2.97 3.06 1xfeA9 ILE 20 H 0.15 0.63 0.25 -0.55 8.25 8.72 1xfeA9 ILE 20 HA 0.04 0.18 0.78 -0.75 4.18 4.42 1xfeA9 ILE 20 HB 0.01 -0.04 0.10 -0.04 1.89 1.92 1xfeA9 ILE 20 HG12 0.19 -0.13 -0.23 -0.04 1.49 1.29 1xfeA9 ILE 20 HG13 0.11 0.12 -0.30 -0.04 1.21 1.10 1xfeA9 ILE 20 HG23 0.02 0.01 -0.14 -0.04 0.93 0.77 1xfeA9 ILE 20 HD13 0.00 -0.01 -0.18 -0.04 0.88 0.64 1xfeA9 THR 21 H 0.01 0.11 0.13 -0.55 8.28 7.98 1xfeA9 THR 21 HA 0.04 0.24 0.59 -0.75 4.39 4.50 1xfeA9 THR 21 HB -0.02 -0.05 0.09 -0.04 4.32 4.30 1xfeA9 THR 21 HG23 -0.00 -0.02 0.09 -0.04 1.22 1.25 1xfeA9 LEU 22 H 0.04 0.37 0.13 -0.55 8.37 8.37 1xfeA9 LEU 22 HA -0.12 0.11 0.38 -0.75 4.35 3.96 1xfeA9 LEU 22 HB2 0.08 0.03 -0.02 -0.04 1.64 1.68 1xfeA9 LEU 22 HB3 0.15 0.13 -0.20 -0.04 1.64 1.68 1xfeA9 LEU 22 HG 0.03 -0.06 0.10 -0.04 1.64 1.67 1xfeA9 LEU 22 HD13 0.01 -0.01 -0.23 -0.04 0.93 0.66 1xfeA9 LEU 22 HD23 0.05 -0.00 -0.03 -0.04 0.89 0.87 1xfeA9 ASP 23 H -0.02 0.06 -0.07 -0.55 8.40 7.83 1xfeA9 ASP 23 HA -0.03 0.11 0.36 -0.75 4.63 4.32 1xfeA9 ASP 23 HB2 -0.03 -0.13 0.09 -0.04 2.71 2.60 1xfeA9 ASP 23 HB3 -0.02 0.07 -0.02 -0.04 2.70 2.69 1xfeA9 LYS 24 H -0.06 0.04 -0.22 -0.55 8.42 7.62 1xfeA9 LYS 24 HA -0.06 0.11 0.28 -0.75 4.32 3.89 1xfeA9 LYS 24 HB2 -0.08 -0.03 0.10 -0.04 1.87 1.82 1xfeA9 LYS 24 HB3 -0.05 -0.01 0.05 -0.04 1.79 1.74 1xfeA9 LYS 24 HG2 -0.06 -0.02 -0.02 -0.04 1.46 1.32 1xfeA9 LYS 24 HG3 -0.06 -0.11 -0.06 -0.04 1.46 1.20 1xfeA9 LYS 24 HD2 -0.16 0.21 -0.43 -0.04 1.69 1.27 1xfeA9 LYS 24 HD3 -0.14 -0.09 -0.38 -0.04 1.68 1.03 1xfeA9 LYS 24 HE2 -0.06 -0.08 0.00 -0.04 2.99 2.81 1xfeA9 LYS 24 HE3 -0.12 -0.08 -0.15 -0.04 2.99 2.59 1xfeA9 VAL 25 H -0.14 0.35 -1.44 -0.55 8.24 6.46 1xfeA9 VAL 25 HA -0.32 -0.16 0.32 -0.75 4.13 3.23 1xfeA9 VAL 25 HB -0.15 0.27 0.18 -0.04 2.12 2.38 1xfeA9 VAL 25 HG13 -0.09 -0.00 -0.13 -0.04 0.97 0.71 1xfeA9 VAL 25 HG23 -0.68 -0.07 0.06 -0.04 0.95 0.22 1xfeA9 CYS 26 H -0.15 0.12 0.14 -0.55 8.50 8.07 1xfeA9 CYS 26 HA -0.01 -0.06 0.39 -0.75 4.58 4.15 1xfeA9 CYS 26 HB2 -0.00 0.02 -0.08 -0.04 2.97 2.87 1xfeA9 CYS 26 HB3 -0.02 0.18 0.06 -0.04 2.97 3.15 1xfeA9 ASN 27 H -0.09 -0.02 -0.10 -0.55 8.53 7.77 1xfeA9 ASN 27 HA -0.04 0.14 0.38 -0.75 4.76 4.49 1xfeA9 ASN 27 HB2 -0.06 -0.27 0.16 -0.04 2.88 2.67 1xfeA9 ASN 27 HB3 -0.07 0.18 0.08 -0.04 2.79 2.94 1xfeA9 ASN 27 HD21 -0.08 -0.04 -0.06 -0.04 7.03 6.81 1xfeA9 ASN 27 HD22 -0.11 -0.07 -0.26 -0.04 7.74 7.25 1xfeA9 MET 28 H -0.03 0.09 0.14 -0.55 8.47 8.12 1xfeA9 MET 28 HA 0.01 0.19 0.56 -0.75 4.52 4.53 1xfeA9 MET 28 HB2 -0.00 0.01 0.10 -0.04 2.15 2.22 1xfeA9 MET 28 HB3 -0.01 -0.03 0.01 -0.04 2.03 1.96 1xfeA9 MET 28 HG2 0.01 -0.03 0.02 -0.04 2.63 2.59 1xfeA9 MET 28 HG3 0.02 0.04 0.10 -0.04 2.56 2.69 1xfeA9 MET 28 HE3 0.01 0.01 -0.01 -0.04 2.10 2.07 1xfeA9 ALA 29 H -0.06 -0.02 -0.13 -0.55 8.40 7.64 1xfeA9 ALA 29 HA -0.08 0.23 0.84 -0.75 4.34 4.58 1xfeA9 ALA 29 HB3 -0.07 0.02 0.01 -0.04 1.41 1.33 1xfeA9 ARG 30 H -0.19 0.15 0.10 -0.55 8.46 7.97 1xfeA9 ARG 30 HA -0.57 -0.01 0.51 -0.75 4.34 3.52 1xfeA9 ARG 30 HB2 -0.24 0.01 0.17 -0.04 1.90 1.81 1xfeA9 ARG 30 HB3 -0.33 0.08 -0.02 -0.04 1.80 1.49 1xfeA9 ARG 30 HG2 -1.29 0.00 0.01 -0.04 1.67 0.34 1xfeA9 ARG 30 HG3 -0.34 0.04 0.04 -0.04 1.67 1.37 1xfeA9 ARG 30 HD2 -0.58 0.10 0.02 -0.04 3.22 2.72 1xfeA9 ARG 30 HD3 -1.50 -0.05 -0.01 -0.04 3.22 1.62 1xfeA9 ASP 31 H -0.30 -0.03 0.22 -0.55 8.40 7.74 1xfeA9 ASP 31 HA -0.12 0.27 0.87 -0.75 4.63 4.90 1xfeA9 ASP 31 HB2 -0.15 0.09 -0.03 -0.04 2.71 2.59 1xfeA9 ASP 31 HB3 -0.12 -0.10 -0.09 -0.04 2.70 2.34 1xfeA9 CYS 32 H -0.21 -0.07 0.15 -0.55 8.50 7.81 1xfeA9 CYS 32 HA -0.01 0.34 0.89 -0.75 4.58 5.04 1xfeA9 CYS 32 HB2 -0.01 -0.14 0.10 -0.04 2.97 2.88 1xfeA9 CYS 32 HB3 0.07 -0.30 0.23 -0.04 2.97 2.93 1xfeA9 ARG 33 H 0.03 -0.02 0.21 -0.55 8.46 8.13 1xfeA9 ARG 33 HA -0.02 0.31 0.77 -0.75 4.34 4.65 1xfeA9 ARG 33 HB2 0.05 -0.16 0.15 -0.04 1.90 1.89 1xfeA9 ARG 33 HB3 0.05 0.11 0.01 -0.04 1.80 1.94 1xfeA9 ARG 33 HG2 0.02 0.08 0.03 -0.04 1.67 1.76 1xfeA9 ARG 33 HG3 0.00 -0.00 -0.09 -0.04 1.67 1.54 1xfeA9 ARG 33 HD2 0.02 -0.02 -0.03 -0.04 3.22 3.15 1xfeA9 ARG 33 HD3 0.03 0.01 0.00 -0.04 3.22 3.22 1xfeA9 ASP 34 H 0.09 -0.21 0.08 -0.55 8.40 7.82 1xfeA9 ASP 34 HA 0.22 0.38 0.87 -0.75 4.63 5.34 1xfeA9 ASP 34 HB2 0.12 -0.13 0.16 -0.04 2.71 2.81 1xfeA9 ASP 34 HB3 0.03 0.16 0.15 -0.04 2.70 3.00 1xfeA9 TRP 35 H 0.03 0.21 -0.37 -0.55 7.97 7.29 1xfeA9 TRP 35 HA 0.02 -0.07 0.27 -0.75 4.62 4.09 1xfeA9 TRP 35 HB2 -0.01 0.15 -0.24 -0.04 3.23 3.08 1xfeA9 TRP 35 HB3 0.00 0.17 0.15 -0.04 3.23 3.51 1xfeA9 TRP 35 HD1 -0.00 -0.03 -0.19 -0.04 7.22 6.96 1xfeA9 TRP 35 HE1 0.00 0.05 -0.02 -0.04 10.20 10.19 1xfeA9 TRP 35 HE3 -0.00 0.29 0.15 -0.04 7.59 8.00 1xfeA9 TRP 35 HZ2 -0.00 0.02 -0.00 -0.04 7.44 7.41 1xfeA9 TRP 35 HZ3 -0.00 0.08 -0.02 -0.04 7.13 7.14 1xfeA9 TRP 35 HH2 -0.00 0.05 -0.02 -0.04 7.19 7.17 1xfeA9 SER 36 H 0.15 -0.24 -0.56 -0.55 8.46 7.26 1xfeA9 SER 36 HA 0.15 0.27 0.39 -0.75 4.49 4.54 1xfeA9 SER 36 HB2 0.20 -0.37 0.14 -0.04 3.95 3.88 1xfeA9 SER 36 HB3 0.24 0.04 -0.04 -0.04 3.93 4.13 1xfeA9 ASP 37 H 0.13 -0.20 -0.24 -0.55 8.40 7.54 1xfeA9 ASP 37 HA 0.16 0.30 0.68 -0.75 4.63 5.02 1xfeA9 ASP 37 HB2 0.01 0.01 -0.10 -0.04 2.71 2.58 1xfeA9 ASP 37 HB3 -0.07 -0.16 -0.03 -0.04 2.70 2.39 1xfeA9 GLU 38 H 0.09 -0.22 -0.37 -0.55 8.60 7.56 1xfeA9 GLU 38 HA 0.07 0.26 0.82 -0.75 4.29 4.69 1xfeA9 GLU 38 HB2 0.08 -0.16 0.16 -0.04 2.09 2.14 1xfeA9 GLU 38 HB3 0.24 0.14 0.06 -0.04 1.99 2.40 1xfeA9 GLU 38 HG2 -0.28 0.18 -0.08 -0.04 2.34 2.12 1xfeA9 GLU 38 HG3 -0.08 0.10 -0.09 -0.04 2.34 2.23 1xfeA9 PRO 39 HA 0.13 0.07 0.47 -0.51 4.44 4.59 1xfeA9 PRO 39 HB2 0.08 -0.22 0.09 -0.04 2.28 2.19 1xfeA9 PRO 39 HB3 0.10 0.09 0.05 -0.04 2.02 2.22 1xfeA9 PRO 39 HG2 0.08 0.18 -0.01 -0.04 2.03 2.24 1xfeA9 PRO 39 HG3 0.10 0.07 0.02 -0.04 2.03 2.18 1xfeA9 PRO 39 HD2 0.07 0.22 0.01 -0.04 3.68 3.93 1xfeA9 PRO 39 HD3 0.12 0.05 -0.73 -0.04 3.65 3.04 1xfeA9 ILE 40 H 0.09 0.32 0.31 -0.55 8.25 8.42 1xfeA9 ILE 40 HA 0.07 0.12 0.35 -0.75 4.18 3.96 1xfeA9 ILE 40 HB -0.07 -0.06 0.12 -0.04 1.89 1.83 1xfeA9 ILE 40 HG12 0.12 0.17 0.17 -0.04 1.49 1.91 1xfeA9 ILE 40 HG13 -0.31 -0.02 0.09 -0.04 1.21 0.93 1xfeA9 ILE 40 HG23 -0.03 0.01 -0.05 -0.04 0.93 0.82 1xfeA9 ILE 40 HD13 0.09 0.00 0.02 -0.04 0.88 0.95 1xfeA9 LYS 41 H 0.00 0.08 -0.12 -0.55 8.42 7.83 1xfeA9 LYS 41 HA -0.00 0.16 0.53 -0.75 4.32 4.25 1xfeA9 LYS 41 HB2 -0.02 -0.00 0.05 -0.04 1.87 1.85 1xfeA9 LYS 41 HB3 0.00 -0.01 -0.00 -0.04 1.79 1.74 1xfeA9 LYS 41 HG2 -0.00 0.02 0.03 -0.04 1.46 1.47 1xfeA9 LYS 41 HG3 -0.01 0.01 0.01 -0.04 1.46 1.43 1xfeA9 LYS 41 HD2 0.01 -0.00 -0.12 -0.04 1.69 1.54 1xfeA9 LYS 41 HD3 0.00 0.01 -0.07 -0.04 1.68 1.59 1xfeA9 LYS 41 HE2 -0.02 -0.01 -0.01 -0.04 2.99 2.90 1xfeA9 LYS 41 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1xfeA9 GLU 42 H 0.04 -0.01 -0.36 -0.55 8.60 7.73 1xfeA9 GLU 42 HA 0.05 0.12 0.69 -0.75 4.29 4.39 1xfeA9 GLU 42 HB2 0.07 -0.11 0.05 -0.04 2.09 2.05 1xfeA9 GLU 42 HB3 0.08 0.13 0.03 -0.04 1.99 2.19 1xfeA9 GLU 42 HG2 0.09 0.02 -0.03 -0.04 2.34 2.37 1xfeA9 GLU 42 HG3 0.11 -0.01 0.01 -0.04 2.34 2.41 1xfeA9 CYS 43 H 0.04 0.11 -0.36 -0.55 8.50 7.75 1xfeA9 CYS 43 HA 0.04 0.27 0.86 -0.75 4.58 5.00 1xfeA9 CYS 43 HB2 0.05 0.01 0.16 -0.04 2.97 3.16 1xfeA9 CYS 43 HB3 0.04 -0.04 -0.01 -0.04 2.97 2.91 1xfeA9 GLY 44 H 0.02 0.24 -0.03 -0.55 8.43 8.12 1xfeA9 GLY 44 HA2 0.01 0.17 0.60 -0.51 4.01 4.28 1xfeA9 GLY 44 HA3 0.01 -0.02 0.34 -0.51 4.01 3.83 1xfeA9 THR 45 H 0.01 0.29 -0.99 -0.55 8.28 7.04 1xfeA9 THR 45 HA -0.03 0.11 0.59 -0.75 4.39 4.30 1xfeA9 THR 45 HB -0.05 -0.09 -0.14 -0.04 4.32 4.00 1xfeA9 THR 45 HG23 -0.07 -0.02 -0.01 -0.04 1.22 1.08 1xfeA9 ASN 46 H -0.08 0.21 -0.03 -0.55 8.53 8.09 1xfeA9 ASN 46 HA -0.07 0.14 0.82 -0.75 4.76 4.90 1xfeA9 ASN 46 HB2 -0.03 0.11 -0.14 -0.04 2.88 2.79 1xfeA9 ASN 46 HB3 -0.04 0.05 0.11 -0.04 2.79 2.86 1xfeA9 ASN 46 HD21 -0.03 -0.01 -0.17 -0.04 7.03 6.78 1xfeA9 ASN 46 HD22 -0.03 0.07 -0.04 -0.04 7.74 7.70 1xfeA9 GLU 47 H -0.26 0.22 -0.13 -0.55 8.60 7.88 1xfeA9 GLU 47 HA -0.23 0.20 0.56 -0.75 4.29 4.06 1xfeA9 GLU 47 HB2 -1.46 -0.03 0.02 -0.04 2.09 0.58 1xfeA9 GLU 47 HB3 -0.89 0.09 -0.00 -0.04 1.99 1.15 1xfeA9 GLU 47 HG2 -0.49 0.06 -0.01 -0.04 2.34 1.86 1xfeA9 GLU 47 HG3 -0.33 -0.04 -0.10 -0.04 2.34 1.83 1xfeA9 CYS 48 H -0.13 0.07 -0.11 -0.55 8.50 7.78 1xfeA9 CYS 48 HA 0.04 0.05 0.35 -0.75 4.58 4.26 1xfeA9 CYS 48 HB2 0.00 -0.11 0.10 -0.04 2.97 2.92 1xfeA9 CYS 48 HB3 0.03 0.14 -0.07 -0.04 2.97 3.03 1xfeA9 LEU 49 H -0.02 0.15 -0.08 -0.55 8.37 7.88 1xfeA9 LEU 49 HA -0.00 0.08 0.21 -0.75 4.35 3.89 1xfeA9 LEU 49 HB2 -0.02 -0.00 -0.04 -0.04 1.64 1.54 1xfeA9 LEU 49 HB3 -0.01 0.08 0.03 -0.04 1.64 1.70 1xfeA9 LEU 49 HG 0.00 -0.01 0.01 -0.04 1.64 1.60 1xfeA9 LEU 49 HD13 -0.00 -0.02 0.04 -0.04 0.93 0.90 1xfeA9 LEU 49 HD23 -0.00 0.02 0.01 -0.04 0.89 0.87 1xfeA9 ASP 50 H -0.05 -0.14 -1.58 -0.55 8.40 6.09 1xfeA9 ASP 50 HA -0.03 0.03 0.27 -0.75 4.63 4.14 1xfeA9 ASP 50 HB2 -0.09 -0.04 0.16 -0.04 2.71 2.70 1xfeA9 ASP 50 HB3 -0.06 0.09 0.01 -0.04 2.70 2.70 1xfeA9 ASN 51 H -0.00 0.13 -0.79 -0.55 8.53 7.31 1xfeA9 ASN 51 HA 0.00 0.20 0.70 -0.75 4.76 4.91 1xfeA9 ASN 51 HB2 0.02 -0.04 0.13 -0.04 2.88 2.94 1xfeA9 ASN 51 HB3 0.01 0.15 -0.15 -0.04 2.79 2.76 1xfeA9 ASN 51 HD21 0.03 0.10 -0.11 -0.04 7.03 7.02 1xfeA9 ASN 51 HD22 0.04 -0.05 -0.54 -0.04 7.74 7.15 1xfeA9 ASN 52 H 0.02 0.09 0.07 -0.55 8.53 8.17 1xfeA9 ASN 52 HA 0.02 0.16 0.60 -0.75 4.76 4.78 1xfeA9 ASN 52 HB2 0.04 0.11 0.04 -0.04 2.88 3.03 1xfeA9 ASN 52 HB3 0.03 -0.01 0.06 -0.04 2.79 2.83 1xfeA9 ASN 52 HD21 0.07 0.57 -0.47 -0.04 7.03 7.16 1xfeA9 ASN 52 HD22 0.06 -0.14 -0.60 -0.04 7.74 7.02 1xfeA9 GLY 53 H 0.03 -0.15 -0.08 -0.55 8.43 7.69 1xfeA9 GLY 53 HA2 0.03 0.17 0.19 -0.51 4.01 3.89 1xfeA9 GLY 53 HA3 0.06 0.18 -0.14 -0.51 4.01 3.60 1xfeA9 GLY 54 H 0.03 0.11 0.02 -0.55 8.43 8.04 1xfeA9 GLY 54 HA2 0.04 0.34 0.55 -0.51 4.01 4.43 1xfeA9 GLY 54 HA3 0.07 -0.07 0.45 -0.51 4.01 3.95 1xfeA9 CYS 55 H 0.05 0.22 -1.24 -0.55 8.50 6.98 1xfeA9 CYS 55 HA 0.05 0.17 0.66 -0.75 4.58 4.71 1xfeA9 CYS 55 HB2 0.02 -0.10 -0.01 -0.04 2.97 2.84 1xfeA9 CYS 55 HB3 0.00 0.17 0.13 -0.04 2.97 3.24 1xfeA9 SER 56 H 0.04 0.04 -0.24 -0.55 8.46 7.75 1xfeA9 SER 56 HA 0.08 0.06 0.35 -0.75 4.49 4.23 1xfeA9 SER 56 HB2 -0.08 0.48 -0.18 -0.04 3.95 4.13 1xfeA9 SER 56 HB3 -0.19 -0.09 0.08 -0.04 3.93 3.69 1xfeA9 HIS 57 H -0.03 0.16 0.09 -0.55 8.41 8.09 1xfeA9 HIS 57 HA -0.01 0.24 0.83 -0.75 4.63 4.94 1xfeA9 HIS 57 HB2 -0.06 -0.04 0.25 -0.04 3.26 3.37 1xfeA9 HIS 57 HB3 -0.07 0.03 0.08 -0.04 3.20 3.20 1xfeA9 HIS 57 HD2 -0.23 -0.02 0.04 -0.04 6.97 6.71 1xfeA9 HIS 57 HE1 0.07 0.07 -0.01 -0.04 7.75 7.84 1xfeA9 VAL 58 H 0.06 0.24 0.11 -0.55 8.24 8.10 1xfeA9 VAL 58 HA 0.03 0.19 0.91 -0.75 4.13 4.51 1xfeA9 VAL 58 HB 0.01 -0.01 -0.12 -0.04 2.12 1.96 1xfeA9 VAL 58 HG13 0.01 0.02 -0.06 -0.04 0.97 0.90 1xfeA9 VAL 58 HG23 0.00 -0.02 -0.13 -0.04 0.95 0.76 1xfeA9 CYS 59 H 0.03 0.19 0.03 -0.55 8.50 8.21 1xfeA9 CYS 59 HA 0.03 -0.02 1.12 -0.75 4.58 4.96 1xfeA9 CYS 59 HB2 0.06 -0.05 0.07 -0.04 2.97 3.01 1xfeA9 CYS 59 HB3 0.06 0.00 -0.02 -0.04 2.97 2.97 1xfeA9 ASN 60 H 0.04 0.33 0.16 -0.55 8.53 8.51 1xfeA9 ASN 60 HA 0.04 0.11 0.83 -0.75 4.76 4.98 1xfeA9 ASN 60 HB2 0.03 0.05 -0.05 -0.04 2.88 2.88 1xfeA9 ASN 60 HB3 0.02 0.00 -0.03 -0.04 2.79 2.75 1xfeA9 ASN 60 HD21 0.02 0.02 -0.05 -0.04 7.03 6.98 1xfeA9 ASN 60 HD22 0.02 0.01 -0.05 -0.04 7.74 7.67 1xfeA9 ASP 61 H 0.04 0.19 0.16 -0.55 8.40 8.25 1xfeA9 ASP 61 HA 0.17 0.01 0.81 -0.75 4.63 4.86 1xfeA9 ASP 61 HB2 0.02 -0.10 0.17 -0.04 2.71 2.75 1xfeA9 ASP 61 HB3 0.02 0.25 0.09 -0.04 2.70 3.01 1xfeA9 LEU 62 H 0.13 0.20 0.11 -0.55 8.37 8.26 1xfeA9 LEU 62 HA 0.05 0.16 0.86 -0.75 4.35 4.66 1xfeA9 LEU 62 HB2 0.07 0.08 0.08 -0.04 1.64 1.83 1xfeA9 LEU 62 HB3 0.04 -0.09 0.14 -0.04 1.64 1.69 1xfeA9 LEU 62 HG 0.06 -0.01 0.17 -0.04 1.64 1.83 1xfeA9 LEU 62 HD13 0.04 -0.00 -0.02 -0.04 0.93 0.90 1xfeA9 LEU 62 HD23 0.03 -0.03 -0.18 -0.04 0.89 0.67 1xfeA9 LYS 63 H 0.04 0.13 0.20 -0.55 8.42 8.22 1xfeA9 LYS 63 HA 0.04 0.38 0.68 -0.75 4.32 4.67 1xfeA9 LYS 63 HB2 0.02 -0.03 0.07 -0.04 1.87 1.89 1xfeA9 LYS 63 HB3 0.03 -0.02 0.15 -0.04 1.79 1.91 1xfeA9 LYS 63 HG2 0.02 0.06 0.07 -0.04 1.46 1.57 1xfeA9 LYS 63 HG3 0.02 -0.09 0.14 -0.04 1.46 1.49 1xfeA9 LYS 63 HD2 -0.00 0.14 0.04 -0.04 1.69 1.82 1xfeA9 LYS 63 HD3 0.00 -0.04 0.04 -0.04 1.68 1.64 1xfeA9 LYS 63 HE2 0.01 -0.06 0.07 -0.04 2.99 2.97 1xfeA9 LYS 63 HE3 -0.01 0.06 0.04 -0.04 2.99 3.05 1xfeA9 ILE 64 H 0.06 -0.01 -0.26 -0.55 8.25 7.50 1xfeA9 ILE 64 HA 0.09 0.23 0.85 -0.75 4.18 4.60 1xfeA9 ILE 64 HB 0.08 0.01 -0.03 -0.04 1.89 1.91 1xfeA9 ILE 64 HG12 0.24 -0.05 0.12 -0.04 1.49 1.76 1xfeA9 ILE 64 HG13 0.15 0.02 0.20 -0.04 1.21 1.54 1xfeA9 ILE 64 HG23 0.10 -0.02 -0.01 -0.04 0.93 0.95 1xfeA9 ILE 64 HD13 0.33 -0.00 0.08 -0.04 0.88 1.25 1xfeA9 GLY 65 H 0.10 0.43 -0.44 -0.55 8.43 7.97 1xfeA9 GLY 65 HA2 0.12 -0.03 0.35 -0.51 4.01 3.95 1xfeA9 GLY 65 HA3 0.05 0.20 0.80 -0.51 4.01 4.54 1xfeA9 TYR 66 H 0.12 0.18 0.19 -0.55 8.29 8.22 1xfeA9 TYR 66 HA 0.01 0.10 1.18 -0.75 4.56 5.10 1xfeA9 TYR 66 HB2 0.01 0.03 -0.04 -0.04 3.06 3.02 1xfeA9 TYR 66 HB3 0.01 -0.02 0.09 -0.04 2.98 3.03 1xfeA9 TYR 66 HD2 0.01 0.01 -0.08 -0.04 7.15 7.04 1xfeA9 TYR 66 HE2 0.01 0.08 -0.03 -0.04 6.85 6.87 1xfeA9 GLU 67 H 0.07 0.57 0.33 -0.55 8.60 9.02 1xfeA9 GLU 67 HA -0.11 0.23 0.92 -0.75 4.29 4.58 1xfeA9 GLU 67 HB2 -0.02 0.07 0.03 -0.04 2.09 2.14 1xfeA9 GLU 67 HB3 -0.05 0.04 0.05 -0.04 1.99 1.99 1xfeA9 GLU 67 HG2 0.02 0.05 0.10 -0.04 2.34 2.46 1xfeA9 GLU 67 HG3 0.00 -0.00 -0.04 -0.04 2.34 2.26 1xfeA9 CYS 68 H -0.03 0.19 0.15 -0.55 8.50 8.27 1xfeA9 CYS 68 HA 0.02 0.03 0.87 -0.75 4.58 4.75 1xfeA9 CYS 68 HB2 -0.02 -0.02 -0.08 -0.04 2.97 2.82 1xfeA9 CYS 68 HB3 -0.01 0.02 -0.01 -0.04 2.97 2.93 1xfeA9 LEU 69 H 0.00 0.34 0.42 -0.55 8.37 8.58 1xfeA9 LEU 69 HA -0.01 0.18 0.92 -0.75 4.35 4.69 1xfeA9 LEU 69 HB2 -0.00 0.20 0.04 -0.04 1.64 1.84 1xfeA9 LEU 69 HB3 -0.01 -0.09 0.14 -0.04 1.64 1.64 1xfeA9 LEU 69 HG 0.01 -0.21 -0.11 -0.04 1.64 1.29 1xfeA9 LEU 69 HD13 0.01 0.00 -0.08 -0.04 0.93 0.81 1xfeA9 LEU 69 HD23 0.00 0.08 -0.23 -0.04 0.89 0.71 1xfeA9 CYS 70 H -0.03 0.24 0.19 -0.55 8.50 8.34 1xfeA9 CYS 70 HA -0.09 -0.00 0.39 -0.75 4.58 4.12 1xfeA9 CYS 70 HB2 -0.07 -0.04 -0.52 -0.04 2.97 2.30 1xfeA9 CYS 70 HB3 -0.17 0.05 -0.06 -0.04 2.97 2.75 1xfeA9 PRO 71 HA -0.08 0.03 0.37 -0.51 4.44 4.25 1xfeA9 PRO 71 HB2 -0.14 0.17 0.02 -0.04 2.28 2.30 1xfeA9 PRO 71 HB3 -0.16 0.02 0.14 -0.04 2.02 1.97 1xfeA9 PRO 71 HG2 -2.04 0.02 0.00 -0.04 2.03 -0.03 1xfeA9 PRO 71 HG3 -0.60 0.07 0.06 -0.04 2.03 1.51 1xfeA9 PRO 71 HD2 -0.44 0.06 0.22 -0.04 3.68 3.48 1xfeA9 PRO 71 HD3 -0.22 0.13 0.15 -0.04 3.65 3.67 1xfeA9 ASP 72 H 0.02 0.07 0.16 -0.55 8.40 8.11 1xfeA9 ASP 72 HA 0.07 0.13 0.54 -0.75 4.63 4.62 1xfeA9 ASP 72 HB2 0.05 -0.00 0.14 -0.04 2.71 2.85 1xfeA9 ASP 72 HB3 0.06 0.02 0.06 -0.04 2.70 2.80 1xfeA9 GLY 73 H 0.08 0.15 0.17 -0.55 8.43 8.28 1xfeA9 GLY 73 HA2 0.05 0.03 0.34 -0.51 4.01 3.92 1xfeA9 GLY 73 HA3 0.08 0.05 0.37 -0.51 4.01 4.00 1xfeA9 PHE 74 H 0.24 0.07 -0.57 -0.55 8.34 7.53 1xfeA9 PHE 74 HA 0.01 0.15 0.75 -0.75 4.62 4.78 1xfeA9 PHE 74 HB2 0.01 0.41 -0.18 -0.04 3.15 3.36 1xfeA9 PHE 74 HB3 -0.01 -0.14 -0.14 -0.04 3.06 2.74 1xfeA9 PHE 74 HD2 0.02 0.08 -0.21 -0.04 7.28 7.13 1xfeA9 PHE 74 HE2 0.12 0.06 -0.09 -0.04 7.38 7.43 1xfeA9 PHE 74 HZ 0.06 0.03 -0.03 -0.04 7.32 7.34 1xfeA9 GLN 75 H 0.05 0.02 0.09 -0.55 8.47 8.09 1xfeA9 GLN 75 HA 0.04 0.21 0.85 -0.75 4.36 4.71 1xfeA9 GLN 75 HB2 -0.04 0.01 -0.08 -0.04 2.15 2.00 1xfeA9 GLN 75 HB3 -0.01 -0.02 0.01 -0.04 2.02 1.96 1xfeA9 GLN 75 HG2 -0.00 0.01 -0.09 -0.04 2.40 2.28 1xfeA9 GLN 75 HG3 0.00 0.09 -0.00 -0.04 2.39 2.44 1xfeA9 GLN 75 HE21 -0.02 0.04 -0.16 -0.04 6.97 6.80 1xfeA9 GLN 75 HE22 -0.02 -0.00 -0.06 -0.04 7.69 7.57 1xfeA9 LEU 76 H 0.03 0.21 -0.00 -0.55 8.37 8.06 1xfeA9 LEU 76 HA 0.00 0.16 0.75 -0.75 4.35 4.51 1xfeA9 LEU 76 HB2 -0.00 -0.01 -0.08 -0.04 1.64 1.51 1xfeA9 LEU 76 HB3 0.00 -0.05 0.10 -0.04 1.64 1.64 1xfeA9 LEU 76 HG -0.02 -0.01 -0.49 -0.04 1.64 1.09 1xfeA9 LEU 76 HD13 -0.05 0.01 -0.53 -0.04 0.93 0.32 1xfeA9 LEU 76 HD23 -0.02 0.02 -0.27 -0.04 0.89 0.59 1xfeA9 VAL 77 H 0.00 0.25 -0.01 -0.55 8.24 7.93 1xfeA9 VAL 77 HA -0.00 0.09 0.79 -0.75 4.13 4.25 1xfeA9 VAL 77 HB 0.00 0.02 -0.08 -0.04 2.12 2.02 1xfeA9 VAL 77 HG13 0.01 -0.00 -0.17 -0.04 0.97 0.77 1xfeA9 VAL 77 HG23 0.00 -0.02 -0.10 -0.04 0.95 0.79 1xfeA9 ALA 78 H -0.00 0.20 0.17 -0.55 8.40 8.22 1xfeA9 ALA 78 HA -0.00 0.08 0.33 -0.75 4.34 3.99 1xfeA9 ALA 78 HB3 0.00 0.01 0.11 -0.04 1.41 1.50 1xfeA9 GLN 79 H -0.01 0.13 -0.27 -0.55 8.47 7.78 1xfeA9 GLN 79 HA -0.01 0.05 0.21 -0.75 4.36 3.85 1xfeA9 GLN 79 HB2 -0.01 0.15 -0.37 -0.04 2.15 1.88 1xfeA9 GLN 79 HB3 -0.02 0.02 0.20 -0.04 2.02 2.18 1xfeA9 GLN 79 HG2 -0.02 0.01 0.05 -0.04 2.40 2.40 1xfeA9 GLN 79 HG3 -0.01 -0.05 -0.08 -0.04 2.39 2.20 1xfeA9 GLN 79 HE21 -0.01 -0.03 -0.02 -0.04 6.97 6.87 1xfeA9 GLN 79 HE22 -0.02 0.00 0.00 -0.04 7.69 7.64 1xfeA9 ARG 80 H -0.01 -0.02 -0.80 -0.55 8.46 7.08 1xfeA9 ARG 80 HA -0.01 0.02 0.50 -0.75 4.34 4.10 1xfeA9 ARG 80 HB2 0.01 0.01 -0.07 -0.04 1.90 1.80 1xfeA9 ARG 80 HB3 0.02 0.12 0.08 -0.04 1.80 1.98 1xfeA9 ARG 80 HG2 0.01 0.17 0.16 -0.04 1.67 1.97 1xfeA9 ARG 80 HG3 0.01 0.01 -0.21 -0.04 1.67 1.44 1xfeA9 ARG 80 HD2 0.04 -0.03 0.08 -0.04 3.22 3.27 1xfeA9 ARG 80 HD3 0.07 0.09 0.14 -0.04 3.22 3.49 1xfeA9 ARG 81 H -0.01 0.17 0.11 -0.55 8.46 8.19 1xfeA9 ARG 81 HA -0.03 0.10 0.62 -0.75 4.34 4.28 1xfeA9 ARG 81 HB2 0.01 0.08 0.20 -0.04 1.90 2.15 1xfeA9 ARG 81 HB3 0.01 -0.05 0.01 -0.04 1.80 1.74 1xfeA9 ARG 81 HG2 0.03 0.06 0.07 -0.04 1.67 1.79 1xfeA9 ARG 81 HG3 0.03 -0.03 0.04 -0.04 1.67 1.67 1xfeA9 ARG 81 HD2 0.05 0.10 0.08 -0.04 3.22 3.40 1xfeA9 ARG 81 HD3 0.08 -0.05 0.12 -0.04 3.22 3.32 1xfeA9 CYS 82 H -0.10 0.19 0.20 -0.55 8.50 8.24 1xfeA9 CYS 82 HA -0.00 0.11 0.86 -0.75 4.58 4.79 1xfeA9 CYS 82 HB2 -1.02 0.01 0.07 -0.04 2.97 1.99 1xfeA9 CYS 82 HB3 0.10 -0.05 -0.04 -0.04 2.97 2.94 1xfeA9 GLU 83 H 0.15 0.03 -0.02 -0.55 8.60 8.22 1xfeA9 GLU 83 HA 0.00 0.13 0.33 -0.75 4.29 4.01 1xfeA9 GLU 83 HB2 -0.04 0.16 0.26 -0.04 2.09 2.43 1xfeA9 GLU 83 HB3 -0.29 -0.10 0.18 -0.04 1.99 1.74 1xfeA9 GLU 83 HG2 -0.15 0.03 0.05 -0.04 2.34 2.22 1xfeA9 GLU 83 HG3 -0.13 0.02 0.08 -0.04 2.34 2.27