============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. HIS 3 0.900 -6.332 -0.797 -12.869 -99.200 -91.000 TYR 5 0.840 -2.568 3.644 -9.080 -99.200 -91.000 TRP 9 1.040 2.279 5.379 -2.802 -99.200 -91.000 TRP6 9 1.020 0.518 6.809 -3.449 -99.200 -91.000 TYR 26 0.840 1.834 -3.516 0.755 -99.200 -91.000 TYR 37 0.840 1.640 -7.837 6.730 -99.200 -91.000 TYR 41 0.840 -0.622 -1.304 -5.244 -99.200 -91.000 HIS 47 0.900 -12.764 3.827 -1.728 -99.200 -91.000 TYR 50 0.840 -1.821 -1.246 0.260 -99.200 -91.000 TRP 51 1.040 -5.813 -11.152 -0.874 -99.200 -91.000 TRP6 51 1.020 -4.892 -12.392 -2.657 -99.200 -91.000 PHE 56 1.000 -2.634 -6.434 5.838 -99.200 -91.000 PHE 62 1.000 -4.642 5.578 -4.569 -99.200 -91.000 HIS 69 0.900 -6.518 10.096 4.012 -99.200 -91.000 HIS 70 0.900 -2.136 2.128 4.391 -99.200 -91.000 PHE 75 1.000 1.457 5.222 4.587 -99.200 -91.000 TYR 76 0.840 1.122 13.440 3.392 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jmbA4 MET 1 HA 0.03 -0.10 0.24 -0.75 4.52 3.94 2jmbA4 MET 1 HB2 0.02 -0.03 0.05 -0.04 2.15 2.15 2jmbA4 MET 1 HB3 0.08 0.08 -0.01 -0.04 2.03 2.14 2jmbA4 MET 1 HG2 0.02 -0.02 0.07 -0.04 2.63 2.66 2jmbA4 MET 1 HG3 0.01 -0.02 0.05 -0.04 2.56 2.55 2jmbA4 MET 1 HE3 0.01 -0.00 0.02 -0.04 2.10 2.08 2jmbA4 GLN 2 H 0.06 0.06 0.15 -0.55 8.47 8.20 2jmbA4 GLN 2 HA 0.08 0.16 0.93 -0.75 4.36 4.79 2jmbA4 GLN 2 HB2 0.04 -0.02 0.10 -0.04 2.15 2.22 2jmbA4 GLN 2 HB3 0.02 0.06 0.17 -0.04 2.02 2.23 2jmbA4 GLN 2 HG2 0.05 0.03 -0.21 -0.04 2.40 2.23 2jmbA4 GLN 2 HG3 0.05 -0.02 0.01 -0.04 2.39 2.39 2jmbA4 GLN 2 HE21 0.04 0.20 -0.06 -0.04 6.97 7.11 2jmbA4 GLN 2 HE22 0.07 -0.27 -0.10 -0.04 7.69 7.35 2jmbA4 HIS 3 H 0.18 0.29 0.23 -0.55 8.41 8.57 2jmbA4 HIS 3 HA 0.09 0.22 0.93 -0.75 4.63 5.11 2jmbA4 HIS 3 HB2 0.16 -0.27 0.16 -0.04 3.26 3.27 2jmbA4 HIS 3 HB3 0.38 0.01 0.12 -0.04 3.20 3.67 2jmbA4 HIS 3 HD2 0.15 -0.07 0.01 -0.04 6.97 7.01 2jmbA4 HIS 3 HE1 0.03 -0.03 0.01 -0.04 7.75 7.72 2jmbA4 PRO 4 HA 0.19 -0.07 0.44 -0.51 4.44 4.49 2jmbA4 PRO 4 HB2 0.04 0.07 -0.07 -0.04 2.28 2.28 2jmbA4 PRO 4 HB3 0.08 -0.07 0.03 -0.04 2.02 2.02 2jmbA4 PRO 4 HG2 -0.01 0.06 0.00 -0.04 2.03 2.04 2jmbA4 PRO 4 HG3 0.01 0.09 -0.05 -0.04 2.03 2.05 2jmbA4 PRO 4 HD2 -0.10 0.12 0.16 -0.04 3.68 3.81 2jmbA4 PRO 4 HD3 0.01 0.19 -0.08 -0.04 3.65 3.73 2jmbA4 TYR 5 H 0.47 -0.10 0.17 -0.55 8.29 8.28 2jmbA4 TYR 5 HA 0.24 0.19 0.72 -0.75 4.56 4.95 2jmbA4 TYR 5 HB2 0.40 -0.10 -0.09 -0.04 3.06 3.24 2jmbA4 TYR 5 HB3 0.39 0.05 -0.13 -0.04 2.98 3.25 2jmbA4 TYR 5 HD2 0.40 0.09 -0.29 -0.04 7.15 7.31 2jmbA4 TYR 5 HE2 0.35 -0.04 -0.05 -0.04 6.85 7.08 2jmbA4 VAL 6 H 0.50 -0.09 0.10 -0.55 8.24 8.20 2jmbA4 VAL 6 HA 0.29 0.18 0.25 -0.75 4.13 4.09 2jmbA4 VAL 6 HB 0.15 0.24 0.11 -0.04 2.12 2.58 2jmbA4 VAL 6 HG13 0.11 0.03 -0.05 -0.04 0.97 1.02 2jmbA4 VAL 6 HG23 0.15 0.03 -0.25 -0.04 0.95 0.83 2jmbA4 GLY 7 H 0.26 0.38 0.31 -0.55 8.43 8.83 2jmbA4 GLY 7 HA2 0.01 0.01 0.40 -0.51 4.01 3.92 2jmbA4 GLY 7 HA3 -0.02 0.21 0.57 -0.51 4.01 4.26 2jmbA4 ILE 8 H -0.11 0.16 0.18 -0.55 8.25 7.94 2jmbA4 ILE 8 HA 0.15 0.18 0.93 -0.75 4.18 4.69 2jmbA4 ILE 8 HB -0.02 -0.04 0.28 -0.04 1.89 2.07 2jmbA4 ILE 8 HG12 0.08 -0.09 -0.10 -0.04 1.49 1.34 2jmbA4 ILE 8 HG13 0.03 0.02 0.04 -0.04 1.21 1.26 2jmbA4 ILE 8 HG23 0.07 0.02 -0.18 -0.04 0.93 0.80 2jmbA4 ILE 8 HD13 0.06 0.02 -0.05 -0.04 0.88 0.86 2jmbA4 TRP 9 H 0.46 0.74 0.29 -0.55 7.97 8.91 2jmbA4 TRP 9 HA 0.10 0.22 0.44 -0.75 4.62 4.63 2jmbA4 TRP 9 HB2 -0.13 -0.04 0.07 -0.04 3.23 3.08 2jmbA4 TRP 9 HB3 0.04 -0.01 -0.25 -0.04 3.23 2.97 2jmbA4 TRP 9 HD1 -0.01 0.28 0.00 -0.04 7.22 7.45 2jmbA4 TRP 9 HE1 0.00 -0.01 -0.30 -0.04 10.20 9.85 2jmbA4 TRP 9 HE3 -0.09 0.11 -0.40 -0.04 7.59 7.17 2jmbA4 TRP 9 HZ2 -0.10 0.06 -0.16 -0.04 7.44 7.20 2jmbA4 TRP 9 HZ3 -0.38 0.05 -0.51 -0.04 7.13 6.25 2jmbA4 TRP 9 HH2 -0.56 0.08 -0.14 -0.04 7.19 6.53 2jmbA4 VAL 10 H 0.24 0.85 0.26 -0.55 8.24 9.04 2jmbA4 VAL 10 HA 0.40 0.05 1.04 -0.75 4.13 4.86 2jmbA4 VAL 10 HB 0.12 0.20 0.08 -0.04 2.12 2.49 2jmbA4 VAL 10 HG13 0.09 0.11 0.05 -0.04 0.97 1.18 2jmbA4 VAL 10 HG23 0.12 -0.02 -0.14 -0.04 0.95 0.87 2jmbA4 THR 11 H 0.08 0.31 0.28 -0.55 8.28 8.41 2jmbA4 THR 11 HA -0.26 0.37 0.61 -0.75 4.39 4.35 2jmbA4 THR 11 HB -0.10 -0.24 0.32 -0.04 4.32 4.26 2jmbA4 THR 11 HG23 -0.55 0.03 0.08 -0.04 1.22 0.74 2jmbA4 ALA 12 H 0.05 0.13 0.28 -0.55 8.40 8.32 2jmbA4 ALA 12 HA -0.16 0.24 0.64 -0.75 4.34 4.31 2jmbA4 ALA 12 HB3 0.05 0.01 0.11 -0.04 1.41 1.55 2jmbA4 ASP 13 H -0.02 -0.15 0.02 -0.55 8.40 7.71 2jmbA4 ASP 13 HA -0.03 0.30 0.86 -0.75 4.63 5.01 2jmbA4 ASP 13 HB2 -0.02 -0.11 0.12 -0.04 2.71 2.65 2jmbA4 ASP 13 HB3 -0.02 0.04 -0.05 -0.04 2.70 2.64 2jmbA4 GLY 14 H -0.01 -0.18 -0.06 -0.55 8.43 7.63 2jmbA4 GLY 14 HA2 0.03 0.08 0.24 -0.51 4.01 3.85 2jmbA4 GLY 14 HA3 0.01 0.27 0.66 -0.51 4.01 4.44 2jmbA4 ARG 15 H -0.00 -0.11 0.07 -0.55 8.46 7.87 2jmbA4 ARG 15 HA 0.01 0.19 0.54 -0.75 4.34 4.34 2jmbA4 ARG 15 HB2 0.01 0.04 -0.02 -0.04 1.90 1.88 2jmbA4 ARG 15 HB3 0.00 0.08 0.07 -0.04 1.80 1.91 2jmbA4 ARG 15 HG2 -0.02 0.09 0.04 -0.04 1.67 1.74 2jmbA4 ARG 15 HG3 -0.02 -0.08 0.05 -0.04 1.67 1.58 2jmbA4 ARG 15 HD2 -0.06 -0.20 0.17 -0.04 3.22 3.08 2jmbA4 ARG 15 HD3 -0.02 -0.02 0.13 -0.04 3.22 3.27 2jmbA4 ILE 16 H 0.04 -0.02 0.03 -0.55 8.25 7.74 2jmbA4 ILE 16 HA 0.09 0.22 0.80 -0.75 4.18 4.53 2jmbA4 ILE 16 HB 0.13 0.03 -0.01 -0.04 1.89 1.99 2jmbA4 ILE 16 HG12 0.28 0.02 -0.14 -0.04 1.49 1.61 2jmbA4 ILE 16 HG13 0.31 -0.11 -0.29 -0.04 1.21 1.08 2jmbA4 ILE 16 HG23 0.05 0.04 -0.31 -0.04 0.93 0.67 2jmbA4 ILE 16 HD13 0.35 0.01 -0.35 -0.04 0.88 0.85 2jmbA4 ARG 17 H 0.13 0.33 0.04 -0.55 8.46 8.42 2jmbA4 ARG 17 HA 0.25 0.18 0.90 -0.75 4.34 4.92 2jmbA4 ARG 17 HB2 0.12 0.08 -0.04 -0.04 1.90 2.02 2jmbA4 ARG 17 HB3 0.09 0.07 -0.05 -0.04 1.80 1.87 2jmbA4 ARG 17 HG2 0.10 -0.15 -0.15 -0.04 1.67 1.42 2jmbA4 ARG 17 HG3 0.11 -0.00 -0.30 -0.04 1.67 1.44 2jmbA4 ARG 17 HD2 0.06 -0.02 -0.07 -0.04 3.22 3.15 2jmbA4 ARG 17 HD3 0.06 0.06 -0.06 -0.04 3.22 3.24 2jmbA4 GLN 18 H 0.23 0.74 0.10 -0.55 8.47 8.99 2jmbA4 GLN 18 HA 0.09 0.13 1.00 -0.75 4.36 4.82 2jmbA4 GLN 18 HB2 -0.21 -0.04 -0.14 -0.04 2.15 1.72 2jmbA4 GLN 18 HB3 -0.14 0.07 0.11 -0.04 2.02 2.01 2jmbA4 GLN 18 HG2 0.03 -0.02 -0.36 -0.04 2.40 2.01 2jmbA4 GLN 18 HG3 -0.24 -0.02 -0.21 -0.04 2.39 1.88 2jmbA4 GLN 18 HE21 -1.00 0.01 -0.22 -0.04 6.97 5.71 2jmbA4 GLN 18 HE22 -1.16 0.00 -0.21 -0.04 7.69 6.28 2jmbA4 GLU 19 H 0.13 0.99 0.32 -0.55 8.60 9.49 2jmbA4 GLU 19 HA 0.19 0.08 0.83 -0.75 4.29 4.64 2jmbA4 GLU 19 HB2 0.10 0.00 0.02 -0.04 2.09 2.17 2jmbA4 GLU 19 HB3 0.10 0.04 0.16 -0.04 1.99 2.26 2jmbA4 GLU 19 HG2 0.12 -0.05 -0.53 -0.04 2.34 1.85 2jmbA4 GLU 19 HG3 0.11 -0.03 -0.15 -0.04 2.34 2.23 2jmbA4 LEU 20 H 0.30 0.66 0.25 -0.55 8.37 9.03 2jmbA4 LEU 20 HA 0.34 0.24 1.11 -0.75 4.35 5.30 2jmbA4 LEU 20 HB2 0.50 -0.02 0.24 -0.04 1.64 2.32 2jmbA4 LEU 20 HB3 0.48 -0.14 0.14 -0.04 1.64 2.08 2jmbA4 LEU 20 HG 0.35 0.10 -0.07 -0.04 1.64 1.98 2jmbA4 LEU 20 HD13 -0.37 -0.00 -0.19 -0.04 0.93 0.32 2jmbA4 LEU 20 HD23 0.12 0.05 -0.21 -0.04 0.89 0.81 2jmbA4 LEU 21 H 0.23 0.39 0.01 -0.55 8.37 8.45 2jmbA4 LEU 21 HA 0.11 0.15 0.41 -0.75 4.35 4.27 2jmbA4 LEU 21 HB2 0.09 -0.03 -0.06 -0.04 1.64 1.60 2jmbA4 LEU 21 HB3 0.06 -0.17 -0.04 -0.04 1.64 1.45 2jmbA4 LEU 21 HG 0.03 0.03 -0.01 -0.04 1.64 1.66 2jmbA4 LEU 21 HD13 0.07 0.01 -0.15 -0.04 0.93 0.81 2jmbA4 LEU 21 HD23 0.01 0.02 -0.13 -0.04 0.89 0.75 2jmbA4 PRO 22 HA 0.09 0.13 0.40 -0.51 4.44 4.55 2jmbA4 PRO 22 HB2 0.04 0.06 -0.02 -0.04 2.28 2.32 2jmbA4 PRO 22 HB3 0.05 0.08 0.12 -0.04 2.02 2.22 2jmbA4 PRO 22 HG2 0.04 0.07 0.07 -0.04 2.03 2.17 2jmbA4 PRO 22 HG3 0.05 0.07 0.09 -0.04 2.03 2.21 2jmbA4 PRO 22 HD2 0.05 0.11 0.16 -0.04 3.68 3.96 2jmbA4 PRO 22 HD3 0.07 0.14 0.22 -0.04 3.65 4.04 2jmbA4 ASN 23 H 0.06 0.01 -0.56 -0.55 8.53 7.49 2jmbA4 ASN 23 HA 0.03 0.22 0.63 -0.75 4.76 4.88 2jmbA4 ASN 23 HB2 0.02 0.01 -0.00 -0.04 2.88 2.86 2jmbA4 ASN 23 HB3 0.02 -0.06 -0.04 -0.04 2.79 2.66 2jmbA4 ASN 23 HD21 -0.01 -0.04 -0.02 -0.04 7.03 6.92 2jmbA4 ASN 23 HD22 -0.00 0.03 0.01 -0.04 7.74 7.73 2jmbA4 GLY 24 H 0.09 0.25 -0.57 -0.55 8.43 7.66 2jmbA4 GLY 24 HA2 0.15 -0.22 0.41 -0.51 4.01 3.84 2jmbA4 GLY 24 HA3 -0.01 0.12 0.44 -0.51 4.01 4.06 2jmbA4 ARG 25 H 0.14 0.18 0.02 -0.55 8.46 8.25 2jmbA4 ARG 25 HA -0.09 0.18 0.84 -0.75 4.34 4.52 2jmbA4 ARG 25 HB2 0.03 -0.16 -0.04 -0.04 1.90 1.68 2jmbA4 ARG 25 HB3 -0.04 0.20 0.25 -0.04 1.80 2.18 2jmbA4 ARG 25 HG2 -0.02 0.04 -0.87 -0.04 1.67 0.78 2jmbA4 ARG 25 HG3 -0.03 -0.04 -0.10 -0.04 1.67 1.47 2jmbA4 ARG 25 HD2 -0.04 0.03 0.08 -0.04 3.22 3.24 2jmbA4 ARG 25 HD3 -0.10 -0.05 0.36 -0.04 3.22 3.40 2jmbA4 TYR 26 H 0.04 0.37 0.12 -0.55 8.29 8.27 2jmbA4 TYR 26 HA 0.16 0.32 1.03 -0.75 4.56 5.32 2jmbA4 TYR 26 HB2 -0.04 0.05 -0.16 -0.04 3.06 2.86 2jmbA4 TYR 26 HB3 0.40 -0.02 -0.36 -0.04 2.98 2.96 2jmbA4 TYR 26 HD2 0.05 0.02 -0.41 -0.04 7.15 6.77 2jmbA4 TYR 26 HE2 -0.10 0.07 -0.32 -0.04 6.85 6.46 2jmbA4 ASP 27 H 0.23 0.58 0.19 -0.55 8.40 8.85 2jmbA4 ASP 27 HA -0.08 0.19 0.88 -0.75 4.63 4.86 2jmbA4 ASP 27 HB2 0.03 -0.01 -0.03 -0.04 2.71 2.66 2jmbA4 ASP 27 HB3 0.03 -0.04 0.05 -0.04 2.70 2.70 2jmbA4 GLU 28 H 0.13 0.61 0.29 -0.55 8.60 9.08 2jmbA4 GLU 28 HA 0.09 0.27 1.33 -0.75 4.29 5.23 2jmbA4 GLU 28 HB2 0.01 -0.03 -0.06 -0.04 2.09 1.97 2jmbA4 GLU 28 HB3 0.11 0.03 0.09 -0.04 1.99 2.18 2jmbA4 GLU 28 HG2 0.08 -0.09 -0.39 -0.04 2.34 1.90 2jmbA4 GLU 28 HG3 0.11 -0.01 -0.25 -0.04 2.34 2.15 2jmbA4 ALA 29 H 0.08 0.88 0.40 -0.55 8.40 9.21 2jmbA4 ALA 29 HA 0.04 -0.03 1.12 -0.75 4.34 4.72 2jmbA4 ALA 29 HB3 0.04 0.02 0.10 -0.04 1.41 1.53 2jmbA4 ARG 30 H 0.05 0.36 0.10 -0.55 8.46 8.42 2jmbA4 ARG 30 HA 0.06 0.10 0.91 -0.75 4.34 4.66 2jmbA4 ARG 30 HB2 0.04 0.15 -0.00 -0.04 1.90 2.05 2jmbA4 ARG 30 HB3 0.05 0.06 0.08 -0.04 1.80 1.95 2jmbA4 ARG 30 HG2 0.09 -0.17 -0.20 -0.04 1.67 1.35 2jmbA4 ARG 30 HG3 0.06 0.07 -0.02 -0.04 1.67 1.73 2jmbA4 ARG 30 HD2 0.07 0.04 -0.06 -0.04 3.22 3.22 2jmbA4 ARG 30 HD3 0.11 -0.06 -0.10 -0.04 3.22 3.12 2jmbA4 GLY 31 H 0.04 0.40 0.24 -0.55 8.43 8.55 2jmbA4 GLY 31 HA2 0.02 -0.05 0.37 -0.51 4.01 3.85 2jmbA4 GLY 31 HA3 0.02 0.10 0.35 -0.51 4.01 3.97 2jmbA4 ASN 32 H 0.02 0.10 0.19 -0.55 8.53 8.28 2jmbA4 ASN 32 HA 0.01 -0.01 0.36 -0.75 4.76 4.36 2jmbA4 ASN 32 HB2 0.01 -0.07 -0.23 -0.04 2.88 2.54 2jmbA4 ASN 32 HB3 0.01 0.13 0.17 -0.04 2.79 3.06 2jmbA4 ASN 32 HD21 0.01 0.04 0.09 -0.04 7.03 7.13 2jmbA4 ASN 32 HD22 0.01 -0.02 0.06 -0.04 7.74 7.75 2jmbA4 ARG 33 H 0.02 0.20 -0.32 -0.55 8.46 7.81 2jmbA4 ARG 33 HA 0.02 0.05 0.37 -0.75 4.34 4.01 2jmbA4 ARG 33 HB2 0.02 0.24 -0.06 -0.04 1.90 2.06 2jmbA4 ARG 33 HB3 0.03 -0.06 -0.11 -0.04 1.80 1.62 2jmbA4 ARG 33 HG2 0.03 -0.03 0.04 -0.04 1.67 1.66 2jmbA4 ARG 33 HG3 0.03 -0.12 0.11 -0.04 1.67 1.65 2jmbA4 ARG 33 HD2 0.02 0.07 0.13 -0.04 3.22 3.39 2jmbA4 ARG 33 HD3 0.02 -0.03 0.04 -0.04 3.22 3.20 2jmbA4 LYS 34 H 0.01 0.04 0.09 -0.55 8.42 8.02 2jmbA4 LYS 34 HA 0.03 -0.11 0.65 -0.75 4.32 4.14 2jmbA4 LYS 34 HB2 0.01 -0.02 0.11 -0.04 1.87 1.93 2jmbA4 LYS 34 HB3 0.02 0.02 0.06 -0.04 1.79 1.86 2jmbA4 LYS 34 HG2 0.01 0.03 -0.02 -0.04 1.46 1.44 2jmbA4 LYS 34 HG3 0.01 0.03 -0.04 -0.04 1.46 1.42 2jmbA4 LYS 34 HD2 0.01 0.03 0.01 -0.04 1.69 1.70 2jmbA4 LYS 34 HD3 0.01 -0.08 0.07 -0.04 1.68 1.64 2jmbA4 LYS 34 HE2 0.01 0.03 -0.02 -0.04 2.99 2.97 2jmbA4 LYS 34 HE3 0.00 0.04 -0.01 -0.04 2.99 2.98 2jmbA4 SER 35 H 0.02 0.08 0.20 -0.55 8.46 8.21 2jmbA4 SER 35 HA -0.02 0.01 0.29 -0.75 4.49 4.02 2jmbA4 SER 35 HB2 -0.03 0.14 0.05 -0.04 3.95 4.07 2jmbA4 SER 35 HB3 -0.04 -0.02 0.08 -0.04 3.93 3.91 2jmbA4 ALA 36 H 0.03 0.05 -0.36 -0.55 8.40 7.57 2jmbA4 ALA 36 HA 0.04 0.09 0.33 -0.75 4.34 4.04 2jmbA4 ALA 36 HB3 0.06 -0.02 0.07 -0.04 1.41 1.48 2jmbA4 TYR 37 H 0.09 0.20 0.01 -0.55 8.29 8.04 2jmbA4 TYR 37 HA -0.16 0.21 0.67 -0.75 4.56 4.53 2jmbA4 TYR 37 HB2 -0.14 -0.03 -0.22 -0.04 3.06 2.62 2jmbA4 TYR 37 HB3 -0.12 -0.07 -0.16 -0.04 2.98 2.58 2jmbA4 TYR 37 HD2 -0.37 0.08 -0.10 -0.04 7.15 6.72 2jmbA4 TYR 37 HE2 -0.39 -0.04 -0.03 -0.04 6.85 6.35 2jmbA4 GLN 38 H -0.44 0.28 0.18 -0.55 8.47 7.95 2jmbA4 GLN 38 HA -1.25 0.04 0.51 -0.75 4.36 2.90 2jmbA4 GLN 38 HB2 -0.33 0.00 0.01 -0.04 2.15 1.79 2jmbA4 GLN 38 HB3 -0.35 0.20 0.42 -0.04 2.02 2.25 2jmbA4 GLN 38 HG2 -0.14 0.05 -0.42 -0.04 2.40 1.85 2jmbA4 GLN 38 HG3 -0.24 -0.05 -0.38 -0.04 2.39 1.67 2jmbA4 GLN 38 HE21 -0.12 0.14 -0.09 -0.04 6.97 6.86 2jmbA4 GLN 38 HE22 -0.10 -0.01 -0.03 -0.04 7.69 7.52 2jmbA4 GLY 39 H -1.24 0.29 0.13 -0.55 8.43 7.07 2jmbA4 GLY 39 HA2 -0.26 0.10 0.51 -0.51 4.01 3.85 2jmbA4 GLY 39 HA3 -0.15 -0.04 0.37 -0.51 4.01 3.69 2jmbA4 ARG 40 H 0.24 0.24 0.08 -0.55 8.46 8.46 2jmbA4 ARG 40 HA 0.06 0.06 0.72 -0.75 4.34 4.42 2jmbA4 ARG 40 HB2 0.01 0.12 0.20 -0.04 1.90 2.18 2jmbA4 ARG 40 HB3 0.03 0.05 -0.13 -0.04 1.80 1.71 2jmbA4 ARG 40 HG2 0.34 -0.13 -0.03 -0.04 1.67 1.81 2jmbA4 ARG 40 HG3 0.29 0.05 -0.08 -0.04 1.67 1.89 2jmbA4 ARG 40 HD2 0.02 -0.11 -0.12 -0.04 3.22 2.97 2jmbA4 ARG 40 HD3 0.16 0.29 0.05 -0.04 3.22 3.68 2jmbA4 TYR 41 H -0.40 0.34 0.20 -0.55 8.29 7.88 2jmbA4 TYR 41 HA 0.12 0.40 1.10 -0.75 4.56 5.42 2jmbA4 TYR 41 HB2 -0.18 0.01 -0.18 -0.04 3.06 2.67 2jmbA4 TYR 41 HB3 -0.16 -0.03 -0.26 -0.04 2.98 2.48 2jmbA4 TYR 41 HD2 0.34 -0.00 -0.37 -0.04 7.15 7.07 2jmbA4 TYR 41 HE2 0.32 0.05 -0.49 -0.04 6.85 6.69 2jmbA4 GLU 42 H 0.07 0.34 0.32 -0.55 8.60 8.78 2jmbA4 GLU 42 HA 0.08 0.09 1.08 -0.75 4.29 4.79 2jmbA4 GLU 42 HB2 0.02 -0.05 0.06 -0.04 2.09 2.09 2jmbA4 GLU 42 HB3 -0.03 -0.02 0.05 -0.04 1.99 1.94 2jmbA4 GLU 42 HG2 -0.02 0.07 0.12 -0.04 2.34 2.47 2jmbA4 GLU 42 HG3 0.02 -0.03 0.13 -0.04 2.34 2.42 2jmbA4 VAL 43 H 0.08 0.18 0.17 -0.55 8.24 8.12 2jmbA4 VAL 43 HA -0.18 0.23 0.85 -0.75 4.13 4.27 2jmbA4 VAL 43 HB 0.28 0.05 0.12 -0.04 2.12 2.53 2jmbA4 VAL 43 HG13 0.04 -0.03 -0.14 -0.04 0.97 0.79 2jmbA4 VAL 43 HG23 -0.09 0.05 -0.20 -0.04 0.95 0.67 2jmbA4 ARG 44 H -0.15 0.83 0.18 -0.55 8.46 8.76 2jmbA4 ARG 44 HA -0.13 0.16 0.85 -0.75 4.34 4.47 2jmbA4 ARG 44 HB2 -0.09 0.03 -0.14 -0.04 1.90 1.66 2jmbA4 ARG 44 HB3 -0.07 -0.03 0.22 -0.04 1.80 1.89 2jmbA4 ARG 44 HG2 -0.07 -0.03 0.00 -0.04 1.67 1.53 2jmbA4 ARG 44 HG3 -0.09 0.03 0.07 -0.04 1.67 1.64 2jmbA4 ARG 44 HD2 -0.08 0.05 -0.07 -0.04 3.22 3.08 2jmbA4 ARG 44 HD3 -0.07 -0.03 -0.02 -0.04 3.22 3.06 2jmbA4 GLY 45 H -0.06 0.21 0.02 -0.55 8.43 8.05 2jmbA4 GLY 45 HA2 -0.00 0.06 0.34 -0.51 4.01 3.90 2jmbA4 GLY 45 HA3 -0.04 0.14 0.51 -0.51 4.01 4.12 2jmbA4 ALA 46 H -0.08 0.07 -0.09 -0.55 8.40 7.76 2jmbA4 ALA 46 HA -0.29 0.02 0.29 -0.75 4.34 3.61 2jmbA4 ALA 46 HB3 0.06 0.03 0.01 -0.04 1.41 1.47 2jmbA4 HIS 47 H -0.08 0.23 -0.93 -0.55 8.41 7.09 2jmbA4 HIS 47 HA -0.27 0.08 0.89 -0.75 4.63 4.58 2jmbA4 HIS 47 HB2 -0.13 0.23 0.12 -0.04 3.26 3.44 2jmbA4 HIS 47 HB3 -0.15 -0.03 0.04 -0.04 3.20 3.02 2jmbA4 HIS 47 HD2 -0.09 -0.00 -0.10 -0.04 6.97 6.74 2jmbA4 HIS 47 HE1 -0.04 -0.05 -0.03 -0.04 7.75 7.59 2jmbA4 ILE 48 H -0.44 0.33 0.07 -0.55 8.25 7.65 2jmbA4 ILE 48 HA -0.21 0.50 1.02 -0.75 4.18 4.74 2jmbA4 ILE 48 HB -0.29 0.12 -0.27 -0.04 1.89 1.41 2jmbA4 ILE 48 HG12 -0.37 0.03 -0.31 -0.04 1.49 0.81 2jmbA4 ILE 48 HG13 -0.41 -0.03 -0.30 -0.04 1.21 0.43 2jmbA4 ILE 48 HG23 -0.96 -0.05 -0.43 -0.04 0.93 -0.55 2jmbA4 ILE 48 HD13 -0.68 -0.04 -0.40 -0.04 0.88 -0.28 2jmbA4 ASN 49 H -0.15 0.32 0.34 -0.55 8.53 8.50 2jmbA4 ASN 49 HA -0.26 0.21 1.14 -0.75 4.76 5.11 2jmbA4 ASN 49 HB2 -0.02 0.02 -0.11 -0.04 2.88 2.74 2jmbA4 ASN 49 HB3 -0.06 -0.04 -0.16 -0.04 2.79 2.49 2jmbA4 ASN 49 HD21 -0.07 0.01 0.08 -0.04 7.03 7.01 2jmbA4 ASN 49 HD22 -0.06 0.08 -0.12 -0.04 7.74 7.60 2jmbA4 TYR 50 H -0.01 1.17 0.39 -0.55 8.29 9.29 2jmbA4 TYR 50 HA 0.26 0.38 1.01 -0.75 4.56 5.46 2jmbA4 TYR 50 HB2 0.15 -0.06 0.21 -0.04 3.06 3.32 2jmbA4 TYR 50 HB3 0.44 -0.05 -0.07 -0.04 2.98 3.25 2jmbA4 TYR 50 HD2 -0.01 0.06 -0.24 -0.04 7.15 6.92 2jmbA4 TYR 50 HE2 -0.67 -0.01 -0.27 -0.04 6.85 5.86 2jmbA4 TRP 51 H 0.48 0.56 0.21 -0.55 7.97 8.67 2jmbA4 TRP 51 HA 0.15 0.20 1.13 -0.75 4.62 5.34 2jmbA4 TRP 51 HB2 0.05 -0.03 -0.04 -0.04 3.23 3.18 2jmbA4 TRP 51 HB3 0.08 -0.01 0.13 -0.04 3.23 3.40 2jmbA4 TRP 51 HD1 0.04 -0.02 -0.03 -0.04 7.22 7.17 2jmbA4 TRP 51 HE1 0.03 -0.03 -0.05 -0.04 10.20 10.11 2jmbA4 TRP 51 HE3 0.04 -0.04 0.00 -0.04 7.59 7.55 2jmbA4 TRP 51 HZ2 0.02 -0.01 -0.02 -0.04 7.44 7.40 2jmbA4 TRP 51 HZ3 0.01 -0.01 -0.02 -0.04 7.13 7.07 2jmbA4 TRP 51 HH2 0.01 -0.01 -0.01 -0.04 7.19 7.14 2jmbA4 ASP 52 H 0.36 0.33 0.02 -0.55 8.40 8.56 2jmbA4 ASP 52 HA -0.12 0.00 0.53 -0.75 4.63 4.29 2jmbA4 ASP 52 HB2 0.56 0.04 0.02 -0.04 2.71 3.29 2jmbA4 ASP 52 HB3 -0.06 -0.19 0.09 -0.04 2.70 2.51 2jmbA4 ASP 53 H -0.32 0.20 0.28 -0.55 8.40 8.02 2jmbA4 ASP 53 HA -0.62 0.21 0.66 -0.75 4.63 4.13 2jmbA4 ASP 53 HB2 -0.26 -0.00 0.17 -0.04 2.71 2.58 2jmbA4 ASP 53 HB3 -0.22 0.03 0.11 -0.04 2.70 2.59 2jmbA4 THR 54 H -0.20 0.01 -0.12 -0.55 8.28 7.42 2jmbA4 THR 54 HA -0.09 0.22 0.67 -0.75 4.39 4.43 2jmbA4 THR 54 HB -0.22 0.01 0.10 -0.04 4.32 4.16 2jmbA4 THR 54 HG23 -0.23 -0.01 -0.01 -0.04 1.22 0.93 2jmbA4 GLY 55 H -0.10 0.19 -0.80 -0.55 8.43 7.17 2jmbA4 GLY 55 HA2 0.06 0.06 0.21 -0.51 4.01 3.83 2jmbA4 GLY 55 HA3 0.06 0.11 0.48 -0.51 4.01 4.15 2jmbA4 PHE 56 H 0.18 0.00 -0.19 -0.55 8.34 7.79 2jmbA4 PHE 56 HA 0.08 0.28 0.95 -0.75 4.62 5.18 2jmbA4 PHE 56 HB2 0.13 0.11 -0.05 -0.04 3.15 3.30 2jmbA4 PHE 56 HB3 0.36 -0.10 -0.09 -0.04 3.06 3.19 2jmbA4 PHE 56 HD2 0.02 -0.08 -0.28 -0.04 7.28 6.90 2jmbA4 PHE 56 HE2 0.00 -0.01 -0.14 -0.04 7.38 7.19 2jmbA4 PHE 56 HZ -0.08 -0.03 -0.17 -0.04 7.32 7.00 2jmbA4 THR 57 H -1.11 0.26 0.18 -0.55 8.28 7.07 2jmbA4 THR 57 HA -0.12 0.35 0.85 -0.75 4.39 4.71 2jmbA4 THR 57 HB 0.17 0.03 0.12 -0.04 4.32 4.61 2jmbA4 THR 57 HG23 0.14 0.04 -0.36 -0.04 1.22 0.99 2jmbA4 ALA 58 H -0.01 0.68 0.34 -0.55 8.40 8.86 2jmbA4 ALA 58 HA -0.17 0.16 0.90 -0.75 4.34 4.48 2jmbA4 ALA 58 HB3 0.14 0.02 -0.01 -0.04 1.41 1.51 2jmbA4 ASP 59 H -0.06 0.18 0.19 -0.55 8.40 8.16 2jmbA4 ASP 59 HA -0.12 0.07 0.91 -0.75 4.63 4.74 2jmbA4 ASP 59 HB2 -0.07 0.11 0.08 -0.04 2.71 2.79 2jmbA4 ASP 59 HB3 -0.05 0.00 0.06 -0.04 2.70 2.66 2jmbA4 GLY 60 H -0.22 0.60 0.45 -0.55 8.43 8.72 2jmbA4 GLY 60 HA2 -0.08 0.02 0.84 -0.51 4.01 4.29 2jmbA4 GLY 60 HA3 -0.11 -0.06 0.50 -0.51 4.01 3.84 2jmbA4 ASP 61 H -0.05 0.72 0.40 -0.55 8.40 8.93 2jmbA4 ASP 61 HA -0.44 0.06 0.76 -0.75 4.63 4.26 2jmbA4 ASP 61 HB2 -0.21 0.07 -0.03 -0.04 2.71 2.49 2jmbA4 ASP 61 HB3 -1.17 0.13 -0.06 -0.04 2.70 1.55 2jmbA4 PHE 62 H -0.18 0.93 0.33 -0.55 8.34 8.87 2jmbA4 PHE 62 HA -0.07 -0.05 0.77 -0.75 4.62 4.51 2jmbA4 PHE 62 HB2 -0.01 -0.05 0.28 -0.04 3.15 3.33 2jmbA4 PHE 62 HB3 0.03 0.20 0.15 -0.04 3.06 3.40 2jmbA4 PHE 62 HD2 -0.11 -0.10 -0.10 -0.04 7.28 6.93 2jmbA4 PHE 62 HE2 -0.78 -0.02 -0.13 -0.04 7.38 6.40 2jmbA4 PHE 62 HZ -0.95 -0.01 -0.18 -0.04 7.32 6.14 2jmbA4 VAL 63 H -0.02 0.15 0.20 -0.55 8.24 8.02 2jmbA4 VAL 63 HA -0.02 0.15 0.56 -0.75 4.13 4.07 2jmbA4 VAL 63 HB -0.18 -0.01 0.04 -0.04 2.12 1.92 2jmbA4 VAL 63 HG13 -0.36 0.01 -0.07 -0.04 0.97 0.51 2jmbA4 VAL 63 HG23 -0.53 -0.00 -0.14 -0.04 0.95 0.23 2jmbA4 SER 64 H 0.05 0.33 -0.02 -0.55 8.46 8.28 2jmbA4 SER 64 HA 0.05 0.21 0.56 -0.75 4.49 4.55 2jmbA4 SER 64 HB2 0.00 0.05 -0.27 -0.04 3.95 3.68 2jmbA4 SER 64 HB3 0.04 -0.34 0.07 -0.04 3.93 3.66 2jmbA4 ALA 65 H 0.06 0.17 0.17 -0.55 8.40 8.25 2jmbA4 ALA 65 HA 0.11 0.17 0.50 -0.75 4.34 4.37 2jmbA4 ALA 65 HB3 0.05 0.02 0.10 -0.04 1.41 1.54 2jmbA4 ASN 66 H 0.04 -0.04 -0.09 -0.55 8.53 7.89 2jmbA4 ASN 66 HA -0.12 0.25 0.89 -0.75 4.76 5.02 2jmbA4 ASN 66 HB2 0.02 -0.03 0.03 -0.04 2.88 2.85 2jmbA4 ASN 66 HB3 0.03 0.01 0.08 -0.04 2.79 2.87 2jmbA4 ASN 66 HD21 -0.07 0.01 -0.01 -0.04 7.03 6.92 2jmbA4 ASN 66 HD22 -0.03 0.03 0.02 -0.04 7.74 7.71 2jmbA4 GLU 67 H 0.05 -0.09 -0.22 -0.55 8.60 7.80 2jmbA4 GLU 67 HA -0.05 0.29 0.91 -0.75 4.29 4.69 2jmbA4 GLU 67 HB2 0.02 -0.09 -0.02 -0.04 2.09 1.96 2jmbA4 GLU 67 HB3 -0.08 -0.05 -0.12 -0.04 1.99 1.71 2jmbA4 GLU 67 HG2 -0.24 0.03 -0.06 -0.04 2.34 2.03 2jmbA4 GLU 67 HG3 -0.11 0.04 -0.09 -0.04 2.34 2.14 2jmbA4 LEU 68 H 0.01 0.41 0.25 -0.55 8.37 8.50 2jmbA4 LEU 68 HA 0.03 0.10 0.96 -0.75 4.35 4.70 2jmbA4 LEU 68 HB2 -0.30 0.05 -0.16 -0.04 1.64 1.18 2jmbA4 LEU 68 HB3 0.36 0.24 0.05 -0.04 1.64 2.24 2jmbA4 LEU 68 HG -0.29 -0.00 -0.22 -0.04 1.64 1.09 2jmbA4 LEU 68 HD13 0.21 -0.10 -0.49 -0.04 0.93 0.50 2jmbA4 LEU 68 HD23 -0.10 0.00 -0.22 -0.04 0.89 0.54 2jmbA4 HIS 69 H 0.16 0.31 0.12 -0.55 8.41 8.46 2jmbA4 HIS 69 HA -0.02 0.51 1.15 -0.75 4.63 5.52 2jmbA4 HIS 69 HB2 0.00 0.29 0.27 -0.04 3.26 3.78 2jmbA4 HIS 69 HB3 -0.02 -0.08 0.08 -0.04 3.20 3.14 2jmbA4 HIS 69 HD2 -0.00 -0.00 -0.05 -0.04 6.97 6.87 2jmbA4 HIS 69 HE1 -0.07 -0.05 -0.08 -0.04 7.75 7.52 2jmbA4 HIS 70 H -0.02 0.42 0.14 -0.55 8.41 8.41 2jmbA4 HIS 70 HA -0.02 0.22 0.97 -0.75 4.63 5.04 2jmbA4 HIS 70 HB2 -0.02 0.11 -0.13 -0.04 3.26 3.18 2jmbA4 HIS 70 HB3 -0.02 -0.05 -0.33 -0.04 3.20 2.75 2jmbA4 HIS 70 HD2 -0.22 -0.00 -0.24 -0.04 6.97 6.47 2jmbA4 HIS 70 HE1 0.06 0.02 -0.18 -0.04 7.75 7.60 2jmbA4 GLY 71 H 0.12 0.49 0.23 -0.55 8.43 8.73 2jmbA4 GLY 71 HA2 0.08 0.07 0.36 -0.51 4.01 4.01 2jmbA4 GLY 71 HA3 0.21 0.06 0.37 -0.51 4.01 4.14 2jmbA4 GLY 72 H -0.01 -0.00 -0.53 -0.55 8.43 7.34 2jmbA4 GLY 72 HA2 -0.11 0.01 0.21 -0.51 4.01 3.60 2jmbA4 GLY 72 HA3 -0.05 0.12 0.50 -0.51 4.01 4.07 2jmbA4 MET 73 H -0.14 0.21 -0.20 -0.55 8.47 7.79 2jmbA4 MET 73 HA -0.21 0.20 0.90 -0.75 4.52 4.66 2jmbA4 MET 73 HB2 -0.20 0.29 0.01 -0.04 2.15 2.20 2jmbA4 MET 73 HB3 -0.39 -0.07 -0.13 -0.04 2.03 1.40 2jmbA4 MET 73 HG2 -0.19 -0.08 -0.05 -0.04 2.63 2.27 2jmbA4 MET 73 HG3 -0.16 0.02 0.02 -0.04 2.56 2.40 2jmbA4 MET 73 HE3 -0.03 0.00 -0.05 -0.04 2.10 1.98 2jmbA4 THR 74 H -0.32 0.13 0.11 -0.55 8.28 7.66 2jmbA4 THR 74 HA -0.10 0.44 1.12 -0.75 4.39 5.09 2jmbA4 THR 74 HB -0.12 -0.09 0.20 -0.04 4.32 4.26 2jmbA4 THR 74 HG23 -0.30 0.01 -0.09 -0.04 1.22 0.80 2jmbA4 PHE 75 H 0.05 0.68 0.18 -0.55 8.34 8.70 2jmbA4 PHE 75 HA 0.01 0.22 0.68 -0.75 4.62 4.77 2jmbA4 PHE 75 HB2 0.03 -0.06 -0.09 -0.04 3.15 2.99 2jmbA4 PHE 75 HB3 0.29 0.01 -0.32 -0.04 3.06 3.00 2jmbA4 PHE 75 HD2 -0.12 0.03 -0.58 -0.04 7.28 6.57 2jmbA4 PHE 75 HE2 -0.29 0.01 -0.22 -0.04 7.38 6.84 2jmbA4 PHE 75 HZ 0.02 -0.01 -0.19 -0.04 7.32 7.09 2jmbA4 TYR 76 H 0.32 1.01 0.30 -0.55 8.29 9.36 2jmbA4 TYR 76 HA 0.09 0.32 1.08 -0.75 4.56 5.29 2jmbA4 TYR 76 HB2 0.00 0.11 0.05 -0.04 3.06 3.19 2jmbA4 TYR 76 HB3 -0.02 -0.02 0.08 -0.04 2.98 2.98 2jmbA4 TYR 76 HD2 0.01 0.15 -0.13 -0.04 7.15 7.14 2jmbA4 TYR 76 HE2 -0.02 -0.09 -0.07 -0.04 6.85 6.64 2jmbA4 ARG 77 H -0.15 0.53 0.26 -0.55 8.46 8.55 2jmbA4 ARG 77 HA -0.88 -0.03 0.23 -0.75 4.34 2.91 2jmbA4 ARG 77 HB2 -0.74 0.08 0.16 -0.04 1.90 1.36 2jmbA4 ARG 77 HB3 -0.31 -0.05 0.08 -0.04 1.80 1.48 2jmbA4 ARG 77 HG2 -0.35 0.01 0.01 -0.04 1.67 1.30 2jmbA4 ARG 77 HG3 -0.58 -0.21 0.07 -0.04 1.67 0.92 2jmbA4 ARG 77 HD2 -0.59 0.04 0.03 -0.04 3.22 2.65 2jmbA4 ARG 77 HD3 -2.33 -0.02 -0.08 -0.04 3.22 0.74 2jmbA4 GLU 78 H -0.37 -0.06 0.10 -0.55 8.60 7.73 2jmbA4 GLU 78 HA -0.07 0.09 0.56 -0.75 4.29 4.12 2jmbA4 GLU 78 HB2 -0.09 -0.05 0.06 -0.04 2.09 1.98 2jmbA4 GLU 78 HB3 -0.06 0.01 0.12 -0.04 1.99 2.01 2jmbA4 GLU 78 HG2 -0.20 -0.21 0.24 -0.04 2.34 2.13 2jmbA4 GLU 78 HG3 -0.18 0.05 0.04 -0.04 2.34 2.21 2jmbA4 LYS 79 H -0.09 -0.05 -0.16 -0.55 8.42 7.57 2jmbA4 LYS 79 HA -0.05 -0.06 0.21 -0.75 4.32 3.67 2jmbA4 LYS 79 HB2 -0.06 -0.09 0.07 -0.04 1.87 1.75 2jmbA4 LYS 79 HB3 -0.03 -0.01 0.02 -0.04 1.79 1.74 2jmbA4 LYS 79 HG2 0.04 -0.12 -0.15 -0.04 1.46 1.19 2jmbA4 LYS 79 HG3 0.01 0.13 -0.89 -0.04 1.46 0.67 2jmbA4 LYS 79 HD2 -0.00 0.14 0.16 -0.04 1.69 1.94 2jmbA4 LYS 79 HD3 -0.05 -0.11 0.04 -0.04 1.68 1.52 2jmbA4 LYS 79 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 2jmbA4 LYS 79 HE3 0.05 -0.11 -0.05 -0.04 2.99 2.84