============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. HIS 9 0.900 17.234 6.247 -2.449 -99.200 -91.000 HIS 10 0.900 13.158 13.845 -1.252 -99.200 -91.000 HIS 20 0.900 3.002 15.865 -2.984 -99.200 -91.000 PHE 28 1.000 4.805 7.754 -6.556 -99.200 -91.000 TYR 52 0.840 -7.685 -2.092 0.861 -99.200 -91.000 PHE 53 1.000 -6.532 -6.388 10.450 -99.200 -91.000 HIS 58 0.900 -2.665 -14.096 5.811 -99.200 -91.000 PHE 68 1.000 -0.316 -0.087 6.304 -99.200 -91.000 HIS 76 0.900 -1.170 2.053 -20.835 -99.200 -91.000 HIS 77 0.900 -5.949 7.592 -18.148 -99.200 -91.000 HIS 78 0.900 -9.351 -1.421 -20.660 -99.200 -91.000 HIS 79 0.900 -15.328 2.167 -19.461 -99.200 -91.000 HIS 80 0.900 -14.749 -2.285 -14.056 -99.200 -91.000 HIS 81 0.900 -8.567 -6.404 -16.204 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA20 MET 1 HA 0.01 -0.08 0.21 -0.75 4.52 3.91 2jrpA20 MET 1 HB2 0.03 -0.03 0.10 -0.04 2.15 2.21 2jrpA20 MET 1 HB3 0.03 0.03 -0.06 -0.04 2.03 1.99 2jrpA20 MET 1 HG2 0.03 -0.03 0.06 -0.04 2.63 2.66 2jrpA20 MET 1 HG3 0.07 0.06 0.04 -0.04 2.56 2.69 2jrpA20 MET 1 HE3 0.05 0.01 0.04 -0.04 2.10 2.15 2jrpA20 GLU 2 H 0.00 0.12 0.04 -0.55 8.60 8.22 2jrpA20 GLU 2 HA -0.01 0.03 0.65 -0.75 4.29 4.21 2jrpA20 GLU 2 HB2 -0.01 0.01 0.18 -0.04 2.09 2.23 2jrpA20 GLU 2 HB3 -0.02 0.01 0.02 -0.04 1.99 1.96 2jrpA20 GLU 2 HG2 0.01 -0.00 -0.00 -0.04 2.34 2.31 2jrpA20 GLU 2 HG3 0.01 0.01 0.03 -0.04 2.34 2.34 2jrpA20 ILE 3 H -0.01 0.22 0.26 -0.55 8.25 8.18 2jrpA20 ILE 3 HA -0.04 0.10 0.47 -0.75 4.18 3.96 2jrpA20 ILE 3 HB -0.01 -0.19 0.14 -0.04 1.89 1.80 2jrpA20 ILE 3 HG12 0.02 0.07 0.01 -0.04 1.49 1.55 2jrpA20 ILE 3 HG13 0.01 0.19 0.15 -0.04 1.21 1.52 2jrpA20 ILE 3 HG23 -0.05 0.02 -0.05 -0.04 0.93 0.82 2jrpA20 ILE 3 HD13 0.04 -0.01 -0.01 -0.04 0.88 0.86 2jrpA20 THR 4 H -0.03 -0.14 0.03 -0.55 8.28 7.59 2jrpA20 THR 4 HA -0.03 0.03 0.16 -0.75 4.39 3.80 2jrpA20 THR 4 HB -0.30 -0.03 0.02 -0.04 4.32 3.97 2jrpA20 THR 4 HG23 -0.23 0.05 -0.24 -0.04 1.22 0.76 2jrpA20 CYS 5 H -0.01 0.74 0.15 -0.55 8.50 8.83 2jrpA20 CYS 5 HA -0.20 0.28 0.85 -0.75 4.58 4.76 2jrpA20 CYS 5 HB2 0.10 0.02 -0.07 -0.04 2.97 2.98 2jrpA20 CYS 5 HB3 0.05 -0.06 -0.02 -0.04 2.97 2.90 2jrpA20 PRO 6 HA -0.05 0.14 0.35 -0.51 4.44 4.37 2jrpA20 PRO 6 HB2 -0.01 0.01 0.01 -0.04 2.28 2.25 2jrpA20 PRO 6 HB3 -0.04 0.07 0.09 -0.04 2.02 2.09 2jrpA20 PRO 6 HG2 -0.10 0.04 0.06 -0.04 2.03 1.99 2jrpA20 PRO 6 HG3 -0.14 0.12 0.07 -0.04 2.03 2.04 2jrpA20 PRO 6 HD2 -0.13 0.04 0.17 -0.04 3.68 3.71 2jrpA20 PRO 6 HD3 -0.33 0.32 0.23 -0.04 3.65 3.82 2jrpA20 VAL 7 H 0.02 0.08 -0.35 -0.55 8.24 7.44 2jrpA20 VAL 7 HA 0.03 0.27 0.78 -0.75 4.13 4.45 2jrpA20 VAL 7 HB 0.03 0.04 0.15 -0.04 2.12 2.29 2jrpA20 VAL 7 HG13 0.03 0.01 -0.12 -0.04 0.97 0.84 2jrpA20 VAL 7 HG23 0.06 -0.01 -0.09 -0.04 0.95 0.87 2jrpA20 CYS 8 H 0.05 0.19 -0.34 -0.55 8.50 7.84 2jrpA20 CYS 8 HA 0.06 0.19 0.53 -0.75 4.58 4.60 2jrpA20 CYS 8 HB2 0.05 -0.04 -0.16 -0.04 2.97 2.78 2jrpA20 CYS 8 HB3 0.02 -0.04 -0.02 -0.04 2.97 2.89 2jrpA20 HIS 9 H 0.08 0.29 0.09 -0.55 8.41 8.32 2jrpA20 HIS 9 HA 0.02 0.12 0.39 -0.75 4.63 4.41 2jrpA20 HIS 9 HB2 0.02 0.02 0.00 -0.04 3.26 3.27 2jrpA20 HIS 9 HB3 0.05 -0.07 0.45 -0.04 3.20 3.59 2jrpA20 HIS 9 HD2 0.01 0.10 -0.05 -0.04 6.97 7.00 2jrpA20 HIS 9 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 2jrpA20 HIS 10 H 0.34 0.17 0.26 -0.55 8.41 8.63 2jrpA20 HIS 10 HA 0.10 0.04 0.33 -0.75 4.63 4.35 2jrpA20 HIS 10 HB2 0.07 0.09 -0.28 -0.04 3.26 3.10 2jrpA20 HIS 10 HB3 0.06 0.06 -0.13 -0.04 3.20 3.14 2jrpA20 HIS 10 HD2 0.04 0.06 0.07 -0.04 6.97 7.10 2jrpA20 HIS 10 HE1 0.05 0.02 0.11 -0.04 7.75 7.88 2jrpA20 ALA 11 H -0.43 0.14 0.21 -0.55 8.40 7.77 2jrpA20 ALA 11 HA 0.03 0.16 0.74 -0.75 4.34 4.53 2jrpA20 ALA 11 HB3 -0.05 0.03 0.04 -0.04 1.41 1.39 2jrpA20 LEU 12 H 0.05 0.12 0.13 -0.55 8.37 8.12 2jrpA20 LEU 12 HA 0.14 0.19 0.89 -0.75 4.35 4.82 2jrpA20 LEU 12 HB2 0.05 -0.03 0.07 -0.04 1.64 1.69 2jrpA20 LEU 12 HB3 0.11 0.01 -0.25 -0.04 1.64 1.48 2jrpA20 LEU 12 HG 0.04 -0.12 -0.34 -0.04 1.64 1.18 2jrpA20 LEU 12 HD13 0.01 0.04 -0.29 -0.04 0.93 0.65 2jrpA20 LEU 12 HD23 0.16 0.02 -0.30 -0.04 0.89 0.73 2jrpA20 GLU 13 H 0.13 0.34 0.14 -0.55 8.60 8.66 2jrpA20 GLU 13 HA 0.05 0.13 0.73 -0.75 4.29 4.45 2jrpA20 GLU 13 HB2 0.10 0.01 0.20 -0.04 2.09 2.36 2jrpA20 GLU 13 HB3 0.05 0.07 0.02 -0.04 1.99 2.09 2jrpA20 GLU 13 HG2 0.05 0.03 -0.05 -0.04 2.34 2.33 2jrpA20 GLU 13 HG3 0.10 -0.01 -0.02 -0.04 2.34 2.38 2jrpA20 ARG 14 H 0.03 0.22 0.21 -0.55 8.46 8.37 2jrpA20 ARG 14 HA 0.06 0.06 0.62 -0.75 4.34 4.33 2jrpA20 ARG 14 HB2 0.02 0.07 0.05 -0.04 1.90 2.00 2jrpA20 ARG 14 HB3 0.00 0.02 0.15 -0.04 1.80 1.94 2jrpA20 ARG 14 HG2 -0.01 -0.18 -0.23 -0.04 1.67 1.21 2jrpA20 ARG 14 HG3 0.02 0.03 -0.24 -0.04 1.67 1.44 2jrpA20 ARG 14 HD2 -0.03 0.04 -0.05 -0.04 3.22 3.14 2jrpA20 ARG 14 HD3 -0.06 -0.02 -0.02 -0.04 3.22 3.08 2jrpA20 ASN 15 H 0.04 0.74 0.40 -0.55 8.53 9.17 2jrpA20 ASN 15 HA 0.01 0.18 0.77 -0.75 4.76 4.96 2jrpA20 ASN 15 HB2 0.03 -0.01 0.11 -0.04 2.88 2.97 2jrpA20 ASN 15 HB3 0.00 -0.02 0.15 -0.04 2.79 2.88 2jrpA20 ASN 15 HD21 0.01 -0.04 -0.04 -0.04 7.03 6.92 2jrpA20 ASN 15 HD22 -0.05 -0.00 -0.03 -0.04 7.74 7.62 2jrpA20 GLY 16 H 0.01 0.13 -0.27 -0.55 8.43 7.76 2jrpA20 GLY 16 HA2 -0.03 0.07 0.26 -0.51 4.01 3.80 2jrpA20 GLY 16 HA3 -0.01 0.18 0.83 -0.51 4.01 4.50 2jrpA20 ASP 17 H 0.02 0.14 -0.01 -0.55 8.40 8.00 2jrpA20 ASP 17 HA 0.06 0.21 0.68 -0.75 4.63 4.83 2jrpA20 ASP 17 HB2 0.04 0.02 0.09 -0.04 2.71 2.83 2jrpA20 ASP 17 HB3 0.04 -0.04 0.10 -0.04 2.70 2.76 2jrpA20 THR 18 H 0.05 0.00 0.02 -0.55 8.28 7.79 2jrpA20 THR 18 HA 0.09 0.32 0.93 -0.75 4.39 4.97 2jrpA20 THR 18 HB 0.05 0.01 -0.22 -0.04 4.32 4.13 2jrpA20 THR 18 HG23 0.05 -0.02 -0.13 -0.04 1.22 1.08 2jrpA20 ALA 19 H 0.14 0.88 0.23 -0.55 8.40 9.10 2jrpA20 ALA 19 HA 0.10 0.16 0.88 -0.75 4.34 4.74 2jrpA20 ALA 19 HB3 0.12 0.00 -0.13 -0.04 1.41 1.36 2jrpA20 HIS 20 H 0.17 0.65 0.17 -0.55 8.41 8.86 2jrpA20 HIS 20 HA 0.01 0.21 0.79 -0.75 4.63 4.89 2jrpA20 HIS 20 HB2 0.01 -0.03 -0.03 -0.04 3.26 3.17 2jrpA20 HIS 20 HB3 0.03 0.01 0.12 -0.04 3.20 3.32 2jrpA20 HIS 20 HD2 0.01 -0.10 -0.38 -0.04 6.97 6.46 2jrpA20 HIS 20 HE1 -0.03 0.02 -0.14 -0.04 7.75 7.55 2jrpA20 CYS 21 H -0.22 0.96 0.39 -0.55 8.50 9.07 2jrpA20 CYS 21 HA 0.04 0.12 0.85 -0.75 4.58 4.84 2jrpA20 CYS 21 HB2 0.21 0.10 0.05 -0.04 2.97 3.29 2jrpA20 CYS 21 HB3 -0.07 -0.08 0.17 -0.04 2.97 2.95 2jrpA20 GLU 22 H -0.03 0.22 0.20 -0.55 8.60 8.44 2jrpA20 GLU 22 HA 0.07 0.16 0.47 -0.75 4.29 4.23 2jrpA20 GLU 22 HB2 -0.07 -0.03 0.15 -0.04 2.09 2.10 2jrpA20 GLU 22 HB3 0.03 0.06 0.04 -0.04 1.99 2.08 2jrpA20 GLU 22 HG2 0.15 0.03 0.10 -0.04 2.34 2.58 2jrpA20 GLU 22 HG3 0.12 0.02 0.05 -0.04 2.34 2.50 2jrpA20 THR 23 H -0.20 0.01 -0.02 -0.55 8.28 7.52 2jrpA20 THR 23 HA -0.09 0.12 0.24 -0.75 4.39 3.91 2jrpA20 THR 23 HB -0.07 0.10 -0.02 -0.04 4.32 4.28 2jrpA20 THR 23 HG23 -0.12 0.03 0.04 -0.04 1.22 1.13 2jrpA20 CYS 24 H -0.06 -0.01 -0.17 -0.55 8.50 7.71 2jrpA20 CYS 24 HA -0.03 0.26 0.76 -0.75 4.58 4.82 2jrpA20 CYS 24 HB2 -0.02 0.06 0.06 -0.04 2.97 3.03 2jrpA20 CYS 24 HB3 -0.01 0.04 -0.05 -0.04 2.97 2.91 2jrpA20 ALA 25 H -0.09 0.01 -0.75 -0.55 8.40 7.02 2jrpA20 ALA 25 HA -0.23 0.21 0.34 -0.75 4.34 3.91 2jrpA20 ALA 25 HB3 -0.02 0.04 0.01 -0.04 1.41 1.40 2jrpA20 LYS 26 H -0.38 0.32 0.11 -0.55 8.42 7.91 2jrpA20 LYS 26 HA -0.33 0.22 0.85 -0.75 4.32 4.31 2jrpA20 LYS 26 HB2 -0.25 -0.15 0.01 -0.04 1.87 1.44 2jrpA20 LYS 26 HB3 -1.02 0.05 -0.10 -0.04 1.79 0.68 2jrpA20 LYS 26 HG2 -0.14 0.24 -0.79 -0.04 1.46 0.73 2jrpA20 LYS 26 HG3 -0.02 -0.10 -0.21 -0.04 1.46 1.08 2jrpA20 LYS 26 HD2 -0.05 0.01 -0.07 -0.04 1.69 1.54 2jrpA20 LYS 26 HD3 -0.17 -0.04 -0.06 -0.04 1.68 1.36 2jrpA20 LYS 26 HE2 -0.12 -0.03 0.02 -0.04 2.99 2.82 2jrpA20 LYS 26 HE3 -0.28 -0.09 0.13 -0.04 2.99 2.70 2jrpA20 ASP 27 H -0.33 0.24 0.07 -0.55 8.40 7.84 2jrpA20 ASP 27 HA -0.13 0.20 0.91 -0.75 4.63 4.85 2jrpA20 ASP 27 HB2 -0.07 0.03 0.13 -0.04 2.71 2.76 2jrpA20 ASP 27 HB3 0.01 -0.02 -0.09 -0.04 2.70 2.56 2jrpA20 PHE 28 H 0.04 0.77 0.22 -0.55 8.34 8.81 2jrpA20 PHE 28 HA 0.01 0.16 0.84 -0.75 4.62 4.87 2jrpA20 PHE 28 HB2 0.01 -0.01 0.15 -0.04 3.15 3.26 2jrpA20 PHE 28 HB3 0.01 0.05 -0.03 -0.04 3.06 3.05 2jrpA20 PHE 28 HD2 -0.01 0.06 -0.06 -0.04 7.28 7.23 2jrpA20 PHE 28 HE2 -0.02 -0.04 -0.07 -0.04 7.38 7.21 2jrpA20 PHE 28 HZ -0.02 -0.04 -0.06 -0.04 7.32 7.15 2jrpA20 SER 29 H 0.11 0.20 0.15 -0.55 8.46 8.38 2jrpA20 SER 29 HA 0.10 0.07 0.66 -0.75 4.49 4.56 2jrpA20 SER 29 HB2 0.06 -0.04 0.05 -0.04 3.95 3.97 2jrpA20 SER 29 HB3 0.07 -0.01 0.13 -0.04 3.93 4.08 2jrpA20 LEU 30 H 0.11 0.73 0.40 -0.55 8.37 9.06 2jrpA20 LEU 30 HA 0.09 0.15 0.75 -0.75 4.35 4.58 2jrpA20 LEU 30 HB2 0.14 0.07 -0.01 -0.04 1.64 1.80 2jrpA20 LEU 30 HB3 0.18 0.00 -0.20 -0.04 1.64 1.59 2jrpA20 LEU 30 HG 0.09 -0.07 -0.41 -0.04 1.64 1.21 2jrpA20 LEU 30 HD13 0.10 -0.02 -0.15 -0.04 0.93 0.82 2jrpA20 LEU 30 HD23 0.10 0.03 -0.27 -0.04 0.89 0.71 2jrpA20 GLN 31 H 0.07 0.81 0.36 -0.55 8.47 9.16 2jrpA20 GLN 31 HA 0.11 0.15 0.91 -0.75 4.36 4.77 2jrpA20 GLN 31 HB2 -0.03 -0.03 -0.11 -0.04 2.15 1.93 2jrpA20 GLN 31 HB3 -0.10 0.03 -0.09 -0.04 2.02 1.82 2jrpA20 GLN 31 HG2 -0.31 -0.00 -0.05 -0.04 2.40 2.00 2jrpA20 GLN 31 HG3 -0.46 -0.10 0.11 -0.04 2.39 1.90 2jrpA20 GLN 31 HE21 0.04 -0.01 -0.01 -0.04 6.97 6.95 2jrpA20 GLN 31 HE22 -0.40 -0.02 -0.01 -0.04 7.69 7.21 2jrpA20 ALA 32 H -0.00 0.12 0.14 -0.55 8.40 8.11 2jrpA20 ALA 32 HA -0.50 0.20 0.72 -0.75 4.34 4.01 2jrpA20 ALA 32 HB3 -0.15 -0.01 0.10 -0.04 1.41 1.30 2jrpA20 LEU 33 H -0.23 0.63 0.23 -0.55 8.37 8.45 2jrpA20 LEU 33 HA -0.12 0.18 0.98 -0.75 4.35 4.65 2jrpA20 LEU 33 HB2 -0.09 0.11 0.10 -0.04 1.64 1.72 2jrpA20 LEU 33 HB3 -0.07 0.06 0.02 -0.04 1.64 1.61 2jrpA20 LEU 33 HG -0.09 0.05 0.00 -0.04 1.64 1.56 2jrpA20 LEU 33 HD13 -0.11 -0.01 -0.48 -0.04 0.93 0.29 2jrpA20 LEU 33 HD23 -0.05 -0.01 -0.06 -0.04 0.89 0.73 2jrpA20 CYS 34 H -0.08 0.27 0.29 -0.55 8.50 8.43 2jrpA20 CYS 34 HA -0.10 0.20 0.93 -0.75 4.58 4.85 2jrpA20 CYS 34 HB2 -0.03 0.17 0.25 -0.04 2.97 3.32 2jrpA20 CYS 34 HB3 -0.01 -0.13 0.12 -0.04 2.97 2.91 2jrpA20 PRO 35 HA -0.01 0.13 0.43 -0.51 4.44 4.48 2jrpA20 PRO 35 HB2 0.01 0.04 -0.02 -0.04 2.28 2.26 2jrpA20 PRO 35 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2jrpA20 PRO 35 HG2 0.02 -0.02 0.09 -0.04 2.03 2.08 2jrpA20 PRO 35 HG3 -0.00 0.12 0.10 -0.04 2.03 2.20 2jrpA20 PRO 35 HD2 -0.04 0.04 0.28 -0.04 3.68 3.91 2jrpA20 PRO 35 HD3 -0.04 0.27 0.23 -0.04 3.65 4.07 2jrpA20 ASP 36 H 0.07 0.05 -0.20 -0.55 8.40 7.77 2jrpA20 ASP 36 HA 0.01 0.15 0.52 -0.75 4.63 4.56 2jrpA20 ASP 36 HB2 0.26 -0.04 0.04 -0.04 2.71 2.94 2jrpA20 ASP 36 HB3 -0.03 0.03 0.01 -0.04 2.70 2.66 2jrpA20 CYS 37 H 0.06 0.04 -0.32 -0.55 8.50 7.73 2jrpA20 CYS 37 HA 0.01 0.17 0.77 -0.75 4.58 4.78 2jrpA20 CYS 37 HB2 0.02 0.03 -0.08 -0.04 2.97 2.89 2jrpA20 CYS 37 HB3 0.03 0.10 -0.20 -0.04 2.97 2.86 2jrpA20 ARG 38 H -0.01 0.20 0.02 -0.55 8.46 8.11 2jrpA20 ARG 38 HA -0.04 0.12 0.85 -0.75 4.34 4.52 2jrpA20 ARG 38 HB2 -0.02 0.04 0.10 -0.04 1.90 1.98 2jrpA20 ARG 38 HB3 -0.02 -0.02 0.22 -0.04 1.80 1.94 2jrpA20 ARG 38 HG2 -0.04 -0.02 -0.09 -0.04 1.67 1.48 2jrpA20 ARG 38 HG3 -0.04 0.03 0.01 -0.04 1.67 1.62 2jrpA20 ARG 38 HD2 -0.02 0.01 0.01 -0.04 3.22 3.18 2jrpA20 ARG 38 HD3 -0.02 -0.02 0.03 -0.04 3.22 3.16 2jrpA20 GLN 39 H -0.04 0.35 0.18 -0.55 8.47 8.42 2jrpA20 GLN 39 HA -0.03 0.25 0.78 -0.75 4.36 4.60 2jrpA20 GLN 39 HB2 -0.01 -0.08 0.03 -0.04 2.15 2.05 2jrpA20 GLN 39 HB3 -0.01 0.07 0.11 -0.04 2.02 2.15 2jrpA20 GLN 39 HG2 -0.01 0.10 -0.12 -0.04 2.40 2.34 2jrpA20 GLN 39 HG3 0.00 -0.13 -0.49 -0.04 2.39 1.73 2jrpA20 GLN 39 HE21 0.00 0.00 -0.01 -0.04 6.97 6.93 2jrpA20 GLN 39 HE22 0.01 0.02 0.00 -0.04 7.69 7.68 2jrpA20 PRO 40 HA -0.27 0.21 0.63 -0.51 4.44 4.49 2jrpA20 PRO 40 HB2 0.08 -0.06 0.05 -0.04 2.28 2.31 2jrpA20 PRO 40 HB3 -0.11 0.07 0.07 -0.04 2.02 2.01 2jrpA20 PRO 40 HG2 0.03 0.02 -0.14 -0.04 2.03 1.90 2jrpA20 PRO 40 HG3 0.01 0.06 0.01 -0.04 2.03 2.06 2jrpA20 PRO 40 HD2 -0.01 0.12 0.15 -0.04 3.68 3.90 2jrpA20 PRO 40 HD3 -0.03 0.17 0.07 -0.04 3.65 3.82 2jrpA20 LEU 41 H -0.02 -0.06 -0.89 -0.55 8.37 6.86 2jrpA20 LEU 41 HA -0.01 0.04 0.22 -0.75 4.35 3.85 2jrpA20 LEU 41 HB2 0.09 0.18 -0.46 -0.04 1.64 1.41 2jrpA20 LEU 41 HB3 0.02 -0.16 -0.21 -0.04 1.64 1.24 2jrpA20 LEU 41 HG -0.14 -0.04 -0.06 -0.04 1.64 1.36 2jrpA20 LEU 41 HD13 -0.08 0.07 -0.04 -0.04 0.93 0.83 2jrpA20 LEU 41 HD23 -0.09 -0.02 -0.23 -0.04 0.89 0.52 2jrpA20 GLN 42 H 0.14 0.19 0.08 -0.55 8.47 8.34 2jrpA20 GLN 42 HA 0.08 0.06 0.38 -0.75 4.36 4.12 2jrpA20 GLN 42 HB2 0.04 0.04 -0.06 -0.04 2.15 2.13 2jrpA20 GLN 42 HB3 0.07 0.34 -0.05 -0.04 2.02 2.35 2jrpA20 GLN 42 HG2 0.05 -0.16 0.04 -0.04 2.40 2.29 2jrpA20 GLN 42 HG3 0.06 0.06 -0.24 -0.04 2.39 2.23 2jrpA20 GLN 42 HE21 0.05 0.18 -0.14 -0.04 6.97 7.03 2jrpA20 GLN 42 HE22 0.04 -0.01 0.03 -0.04 7.69 7.72 2jrpA20 VAL 43 H 0.11 0.12 0.05 -0.55 8.24 7.97 2jrpA20 VAL 43 HA 0.03 0.16 0.55 -0.75 4.13 4.11 2jrpA20 VAL 43 HB 0.07 -0.03 0.18 -0.04 2.12 2.29 2jrpA20 VAL 43 HG13 -0.03 -0.00 -0.13 -0.04 0.97 0.77 2jrpA20 VAL 43 HG23 0.27 0.01 0.03 -0.04 0.95 1.23 2jrpA20 LEU 44 H -0.10 0.86 0.48 -0.55 8.37 9.07 2jrpA20 LEU 44 HA -0.01 0.12 0.93 -0.75 4.35 4.64 2jrpA20 LEU 44 HB2 -0.05 -0.09 0.29 -0.04 1.64 1.76 2jrpA20 LEU 44 HB3 -0.02 -0.03 0.06 -0.04 1.64 1.61 2jrpA20 LEU 44 HG 0.07 0.27 0.06 -0.04 1.64 2.00 2jrpA20 LEU 44 HD13 0.08 -0.02 -0.03 -0.04 0.93 0.92 2jrpA20 LEU 44 HD23 0.05 0.00 -0.14 -0.04 0.89 0.76 2jrpA20 LYS 45 H -0.02 0.25 0.04 -0.55 8.42 8.13 2jrpA20 LYS 45 HA -0.06 0.10 0.81 -0.75 4.32 4.42 2jrpA20 LYS 45 HB2 -0.01 -0.01 0.22 -0.04 1.87 2.02 2jrpA20 LYS 45 HB3 -0.02 0.04 0.07 -0.04 1.79 1.84 2jrpA20 LYS 45 HG2 -0.03 0.01 -0.08 -0.04 1.46 1.31 2jrpA20 LYS 45 HG3 -0.02 0.02 -0.09 -0.04 1.46 1.34 2jrpA20 LYS 45 HD2 0.01 -0.00 -0.01 -0.04 1.69 1.65 2jrpA20 LYS 45 HD3 0.00 -0.00 0.03 -0.04 1.68 1.67 2jrpA20 LYS 45 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.95 2jrpA20 LYS 45 HE3 -0.00 0.01 -0.01 -0.04 2.99 2.95 2jrpA20 ALA 46 H -0.05 0.46 0.36 -0.55 8.40 8.62 2jrpA20 ALA 46 HA -0.02 0.15 0.79 -0.75 4.34 4.50 2jrpA20 ALA 46 HB3 -0.04 0.01 0.05 -0.04 1.41 1.39 2jrpA20 CYS 47 H -0.02 0.15 0.11 -0.55 8.50 8.20 2jrpA20 CYS 47 HA -0.02 0.13 0.64 -0.75 4.58 4.57 2jrpA20 CYS 47 HB2 -0.01 0.02 0.11 -0.04 2.97 3.05 2jrpA20 CYS 47 HB3 -0.01 -0.00 0.24 -0.04 2.97 3.16 2jrpA20 GLY 48 H -0.02 0.33 0.14 -0.55 8.43 8.34 2jrpA20 GLY 48 HA2 -0.01 0.01 0.32 -0.51 4.01 3.81 2jrpA20 GLY 48 HA3 -0.02 0.21 0.86 -0.51 4.01 4.55 2jrpA20 ALA 49 H -0.03 0.23 -0.24 -0.55 8.40 7.81 2jrpA20 ALA 49 HA -0.03 0.13 0.67 -0.75 4.34 4.36 2jrpA20 ALA 49 HB3 -0.04 0.03 -0.14 -0.04 1.41 1.22 2jrpA20 VAL 50 H -0.05 0.21 0.12 -0.55 8.24 7.98 2jrpA20 VAL 50 HA -0.11 0.28 1.18 -0.75 4.13 4.72 2jrpA20 VAL 50 HB -0.21 0.03 -0.01 -0.04 2.12 1.88 2jrpA20 VAL 50 HG13 -0.05 -0.02 -0.06 -0.04 0.97 0.80 2jrpA20 VAL 50 HG23 -0.06 -0.00 0.10 -0.04 0.95 0.95 2jrpA20 ASP 51 H -0.15 0.52 0.30 -0.55 8.40 8.52 2jrpA20 ASP 51 HA -0.11 0.19 0.94 -0.75 4.63 4.89 2jrpA20 ASP 51 HB2 -0.10 0.00 0.08 -0.04 2.71 2.65 2jrpA20 ASP 51 HB3 -0.05 0.03 -0.08 -0.04 2.70 2.56 2jrpA20 TYR 52 H 0.09 0.20 0.16 -0.55 8.29 8.19 2jrpA20 TYR 52 HA 0.06 0.24 0.95 -0.75 4.56 5.06 2jrpA20 TYR 52 HB2 0.00 -0.04 0.22 -0.04 3.06 3.20 2jrpA20 TYR 52 HB3 0.01 0.15 -0.07 -0.04 2.98 3.03 2jrpA20 TYR 52 HD2 0.03 0.05 0.06 -0.04 7.15 7.25 2jrpA20 TYR 52 HE2 0.04 0.01 0.01 -0.04 6.85 6.87 2jrpA20 PHE 53 H 0.20 0.61 0.15 -0.55 8.34 8.74 2jrpA20 PHE 53 HA -0.02 0.14 0.78 -0.75 4.62 4.77 2jrpA20 PHE 53 HB2 0.01 -0.02 -0.49 -0.04 3.15 2.60 2jrpA20 PHE 53 HB3 -0.00 -0.02 0.00 -0.04 3.06 3.00 2jrpA20 PHE 53 HD2 -0.00 0.03 -0.09 -0.04 7.28 7.18 2jrpA20 PHE 53 HE2 0.01 0.05 -0.04 -0.04 7.38 7.37 2jrpA20 PHE 53 HZ 0.01 -0.00 -0.20 -0.04 7.32 7.08 2jrpA20 CYS 54 H -0.27 0.23 -0.03 -0.55 8.50 7.87 2jrpA20 CYS 54 HA -0.03 0.09 0.24 -0.75 4.58 4.12 2jrpA20 CYS 54 HB2 -0.36 0.10 0.06 -0.04 2.97 2.73 2jrpA20 CYS 54 HB3 -0.03 -0.08 -0.30 -0.04 2.97 2.53 2jrpA20 GLN 55 H 0.02 0.35 0.17 -0.55 8.47 8.46 2jrpA20 GLN 55 HA -0.02 0.07 0.26 -0.75 4.36 3.92 2jrpA20 GLN 55 HB2 0.06 -0.08 0.18 -0.04 2.15 2.27 2jrpA20 GLN 55 HB3 0.06 0.04 -0.01 -0.04 2.02 2.08 2jrpA20 GLN 55 HG2 0.27 -0.01 -0.04 -0.04 2.40 2.57 2jrpA20 GLN 55 HG3 0.22 0.17 0.01 -0.04 2.39 2.74 2jrpA20 GLN 55 HE21 0.05 0.02 -0.01 -0.04 6.97 6.99 2jrpA20 GLN 55 HE22 0.06 -0.03 -0.02 -0.04 7.69 7.67 2jrpA20 ASN 56 H 0.02 0.07 0.05 -0.55 8.53 8.13 2jrpA20 ASN 56 HA 0.01 0.26 0.72 -0.75 4.76 5.00 2jrpA20 ASN 56 HB2 0.02 0.01 -0.01 -0.04 2.88 2.86 2jrpA20 ASN 56 HB3 0.02 0.01 0.04 -0.04 2.79 2.81 2jrpA20 ASN 56 HD21 0.01 -0.01 -0.22 -0.04 7.03 6.77 2jrpA20 ASN 56 HD22 0.01 0.02 -0.05 -0.04 7.74 7.68 2jrpA20 GLY 57 H 0.02 -0.05 -0.09 -0.55 8.43 7.76 2jrpA20 GLY 57 HA2 0.02 0.18 0.36 -0.51 4.01 4.05 2jrpA20 GLY 57 HA3 0.03 0.04 0.31 -0.51 4.01 3.88 2jrpA20 HIS 58 H 0.05 0.33 -1.21 -0.55 8.41 7.03 2jrpA20 HIS 58 HA -0.04 0.04 0.29 -0.75 4.63 4.17 2jrpA20 HIS 58 HB2 -0.05 0.29 0.17 -0.04 3.26 3.63 2jrpA20 HIS 58 HB3 -0.09 -0.14 -0.16 -0.04 3.20 2.78 2jrpA20 HIS 58 HD2 -0.07 0.06 -0.48 -0.04 6.97 6.43 2jrpA20 HIS 58 HE1 -0.05 -0.18 0.00 -0.04 7.75 7.48 2jrpA20 GLY 59 H 0.02 0.22 -0.27 -0.55 8.43 7.85 2jrpA20 GLY 59 HA2 -0.01 0.08 0.38 -0.51 4.01 3.95 2jrpA20 GLY 59 HA3 0.05 0.14 0.69 -0.51 4.01 4.38 2jrpA20 LEU 60 H -0.07 0.14 0.15 -0.55 8.37 8.04 2jrpA20 LEU 60 HA -0.79 0.01 0.28 -0.75 4.35 3.09 2jrpA20 LEU 60 HB2 0.19 0.01 -0.04 -0.04 1.64 1.76 2jrpA20 LEU 60 HB3 0.04 -0.01 0.08 -0.04 1.64 1.71 2jrpA20 LEU 60 HG 0.04 -0.01 0.13 -0.04 1.64 1.76 2jrpA20 LEU 60 HD13 0.15 -0.00 -0.01 -0.04 0.93 1.03 2jrpA20 LEU 60 HD23 0.02 -0.01 0.10 -0.04 0.89 0.96 2jrpA20 ILE 61 H -0.59 0.17 0.29 -0.55 8.25 7.57 2jrpA20 ILE 61 HA -0.09 0.05 0.56 -0.75 4.18 3.95 2jrpA20 ILE 61 HB -0.23 -0.06 0.02 -0.04 1.89 1.59 2jrpA20 ILE 61 HG12 -0.45 0.22 0.14 -0.04 1.49 1.37 2jrpA20 ILE 61 HG13 -0.35 -0.08 0.03 -0.04 1.21 0.77 2jrpA20 ILE 61 HG23 -0.06 0.05 -0.13 -0.04 0.93 0.75 2jrpA20 ILE 61 HD13 -0.07 -0.01 -0.11 -0.04 0.88 0.65 2jrpA20 SER 62 H 0.02 0.16 0.14 -0.55 8.46 8.24 2jrpA20 SER 62 HA 0.17 0.07 0.51 -0.75 4.49 4.49 2jrpA20 SER 62 HB2 0.06 -0.02 0.13 -0.04 3.95 4.08 2jrpA20 SER 62 HB3 0.08 -0.01 0.10 -0.04 3.93 4.06 2jrpA20 LYS 63 H 0.20 0.18 0.20 -0.55 8.42 8.45 2jrpA20 LYS 63 HA 0.21 0.11 0.32 -0.75 4.32 4.20 2jrpA20 LYS 63 HB2 0.19 -0.03 0.10 -0.04 1.87 2.09 2jrpA20 LYS 63 HB3 0.49 0.07 0.09 -0.04 1.79 2.40 2jrpA20 LYS 63 HG2 0.33 0.05 0.04 -0.04 1.46 1.85 2jrpA20 LYS 63 HG3 0.24 -0.01 0.08 -0.04 1.46 1.73 2jrpA20 LYS 63 HD2 0.53 0.03 0.02 -0.04 1.69 2.22 2jrpA20 LYS 63 HD3 0.15 -0.01 0.00 -0.04 1.68 1.78 2jrpA20 LYS 63 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 2jrpA20 LYS 63 HE3 0.09 0.00 0.00 -0.04 2.99 3.04 2jrpA20 LYS 64 H 0.12 -0.03 -0.40 -0.55 8.42 7.56 2jrpA20 LYS 64 HA 0.10 0.12 0.50 -0.75 4.32 4.29 2jrpA20 LYS 64 HB2 0.06 -0.03 0.07 -0.04 1.87 1.93 2jrpA20 LYS 64 HB3 0.06 -0.05 -0.02 -0.04 1.79 1.74 2jrpA20 LYS 64 HG2 0.05 0.06 -0.14 -0.04 1.46 1.38 2jrpA20 LYS 64 HG3 0.04 0.02 0.06 -0.04 1.46 1.54 2jrpA20 LYS 64 HD2 0.03 -0.02 -0.00 -0.04 1.69 1.66 2jrpA20 LYS 64 HD3 0.03 -0.02 -0.04 -0.04 1.68 1.61 2jrpA20 LYS 64 HE2 0.03 0.02 -0.03 -0.04 2.99 2.97 2jrpA20 LYS 64 HE3 0.02 0.01 -0.00 -0.04 2.99 2.98 2jrpA20 ARG 65 H 0.08 0.51 -0.30 -0.55 8.46 8.19 2jrpA20 ARG 65 HA 0.05 0.19 0.74 -0.75 4.34 4.56 2jrpA20 ARG 65 HB2 0.02 0.03 0.04 -0.04 1.90 1.95 2jrpA20 ARG 65 HB3 0.02 -0.03 0.12 -0.04 1.80 1.87 2jrpA20 ARG 65 HG2 0.03 0.07 -0.09 -0.04 1.67 1.64 2jrpA20 ARG 65 HG3 0.04 -0.11 -0.11 -0.04 1.67 1.45 2jrpA20 ARG 65 HD2 0.02 -0.01 -0.01 -0.04 3.22 3.18 2jrpA20 ARG 65 HD3 0.02 -0.05 0.02 -0.04 3.22 3.17 2jrpA20 VAL 66 H 0.10 0.08 -0.31 -0.55 8.24 7.56 2jrpA20 VAL 66 HA -0.09 0.07 0.60 -0.75 4.13 3.96 2jrpA20 VAL 66 HB -0.10 0.06 0.11 -0.04 2.12 2.16 2jrpA20 VAL 66 HG13 -0.47 0.02 -0.20 -0.04 0.97 0.28 2jrpA20 VAL 66 HG23 -0.01 0.02 -0.22 -0.04 0.95 0.70 2jrpA20 ASN 67 H -0.14 0.58 0.27 -0.55 8.53 8.70 2jrpA20 ASN 67 HA 0.00 0.14 0.54 -0.75 4.76 4.69 2jrpA20 ASN 67 HB2 -0.08 0.01 0.11 -0.04 2.88 2.88 2jrpA20 ASN 67 HB3 -0.03 -0.02 -0.01 -0.04 2.79 2.69 2jrpA20 ASN 67 HD21 -0.00 0.01 -0.07 -0.04 7.03 6.93 2jrpA20 ASN 67 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.62 2jrpA20 PHE 68 H 0.20 0.39 0.16 -0.55 8.34 8.53 2jrpA20 PHE 68 HA 0.03 0.35 0.89 -0.75 4.62 5.14 2jrpA20 PHE 68 HB2 0.02 0.02 0.20 -0.04 3.15 3.35 2jrpA20 PHE 68 HB3 0.03 -0.03 0.00 -0.04 3.06 3.02 2jrpA20 PHE 68 HD2 0.05 0.10 -0.06 -0.04 7.28 7.33 2jrpA20 PHE 68 HE2 0.06 0.10 0.03 -0.04 7.38 7.54 2jrpA20 PHE 68 HZ 0.06 -0.09 0.01 -0.04 7.32 7.26 2jrpA20 VAL 69 H 0.04 0.62 0.30 -0.55 8.24 8.64 2jrpA20 VAL 69 HA 0.04 0.18 0.87 -0.75 4.13 4.47 2jrpA20 VAL 69 HB -0.01 -0.00 0.06 -0.04 2.12 2.13 2jrpA20 VAL 69 HG13 0.00 -0.01 -0.29 -0.04 0.97 0.63 2jrpA20 VAL 69 HG23 -0.03 0.04 -0.15 -0.04 0.95 0.77 2jrpA20 ILE 70 H -0.01 0.15 0.12 -0.55 8.25 7.96 2jrpA20 ILE 70 HA 0.05 0.24 0.57 -0.75 4.18 4.29 2jrpA20 ILE 70 HB -0.08 -0.01 0.09 -0.04 1.89 1.85 2jrpA20 ILE 70 HG12 0.04 0.02 -0.13 -0.04 1.49 1.38 2jrpA20 ILE 70 HG13 -0.05 -0.03 0.04 -0.04 1.21 1.12 2jrpA20 ILE 70 HG23 0.05 0.01 -0.17 -0.04 0.93 0.78 2jrpA20 ILE 70 HD13 -0.49 0.00 -0.03 -0.04 0.88 0.32 2jrpA20 SER 71 H 0.04 0.36 0.19 -0.55 8.46 8.51 2jrpA20 SER 71 HA -0.01 0.13 0.54 -0.75 4.49 4.40 2jrpA20 SER 71 HB2 -0.02 0.02 0.00 -0.04 3.95 3.91 2jrpA20 SER 71 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 2jrpA20 ASP 72 H -0.01 0.35 0.11 -0.55 8.40 8.31 2jrpA20 ASP 72 HA 0.03 0.08 0.75 -0.75 4.63 4.73 2jrpA20 ASP 72 HB2 0.01 -0.01 -0.02 -0.04 2.71 2.65 2jrpA20 ASP 72 HB3 -0.00 0.01 0.00 -0.04 2.70 2.67 2jrpA20 GLN 73 H 0.02 0.16 0.06 -0.55 8.47 8.16 2jrpA20 GLN 73 HA 0.01 0.09 0.50 -0.75 4.36 4.20 2jrpA20 GLN 73 HB2 -0.00 0.12 -0.44 -0.04 2.15 1.79 2jrpA20 GLN 73 HB3 0.01 -0.02 -0.12 -0.04 2.02 1.84 2jrpA20 GLN 73 HG2 0.03 -0.02 -0.13 -0.04 2.40 2.24 2jrpA20 GLN 73 HG3 0.01 0.02 0.04 -0.04 2.39 2.42 2jrpA20 GLN 73 HE21 0.05 -0.01 -0.06 -0.04 6.97 6.91 2jrpA20 GLN 73 HE22 0.03 -0.02 -0.06 -0.04 7.69 7.60 2jrpA20 LEU 74 H 0.02 0.20 0.14 -0.55 8.37 8.18 2jrpA20 LEU 74 HA 0.01 0.15 0.95 -0.75 4.35 4.71 2jrpA20 LEU 74 HB2 0.01 0.00 -0.00 -0.04 1.64 1.61 2jrpA20 LEU 74 HB3 0.01 0.00 0.16 -0.04 1.64 1.77 2jrpA20 LEU 74 HG -0.02 0.04 -0.25 -0.04 1.64 1.38 2jrpA20 LEU 74 HD13 -0.02 -0.01 0.01 -0.04 0.93 0.88 2jrpA20 LEU 74 HD23 -0.01 -0.00 -0.01 -0.04 0.89 0.82 2jrpA20 GLU 75 H 0.05 0.09 0.13 -0.55 8.60 8.32 2jrpA20 GLU 75 HA 0.04 0.22 0.92 -0.75 4.29 4.71 2jrpA20 GLU 75 HB2 0.07 -0.01 -0.19 -0.04 2.09 1.91 2jrpA20 GLU 75 HB3 0.13 -0.05 0.08 -0.04 1.99 2.10 2jrpA20 GLU 75 HG2 0.08 0.03 0.04 -0.04 2.34 2.45 2jrpA20 GLU 75 HG3 0.09 -0.01 -0.04 -0.04 2.34 2.34 2jrpA20 HIS 76 H 0.19 -0.00 0.16 -0.55 8.41 8.21 2jrpA20 HIS 76 HA 0.13 0.07 0.42 -0.75 4.63 4.49 2jrpA20 HIS 76 HB2 0.03 -0.03 0.12 -0.04 3.26 3.34 2jrpA20 HIS 76 HB3 0.09 0.11 -0.07 -0.04 3.20 3.28 2jrpA20 HIS 76 HD2 0.06 0.04 0.01 -0.04 6.97 7.03 2jrpA20 HIS 76 HE1 0.03 0.01 -0.01 -0.04 7.75 7.73 2jrpA20 HIS 77 H 0.22 0.08 0.17 -0.55 8.41 8.33 2jrpA20 HIS 77 HA 0.03 0.12 0.53 -0.75 4.63 4.56 2jrpA20 HIS 77 HB2 -0.02 -0.04 0.18 -0.04 3.26 3.34 2jrpA20 HIS 77 HB3 -0.00 0.00 -0.00 -0.04 3.20 3.16 2jrpA20 HIS 77 HD2 -0.07 -0.04 0.09 -0.04 6.97 6.91 2jrpA20 HIS 77 HE1 -0.03 -0.01 0.01 -0.04 7.75 7.67 2jrpA20 HIS 78 H 0.08 0.33 0.19 -0.55 8.41 8.46 2jrpA20 HIS 78 HA 0.10 0.02 0.55 -0.75 4.63 4.54 2jrpA20 HIS 78 HB2 0.06 0.05 -0.58 -0.04 3.26 2.75 2jrpA20 HIS 78 HB3 -0.02 0.10 -0.22 -0.04 3.20 3.02 2jrpA20 HIS 78 HD2 -0.01 -0.21 -0.59 -0.04 6.97 6.12 2jrpA20 HIS 78 HE1 0.03 -0.02 -0.02 -0.04 7.75 7.69 2jrpA20 HIS 79 H -0.10 0.11 0.05 -0.55 8.41 7.93 2jrpA20 HIS 79 HA -0.18 0.10 0.47 -0.75 4.63 4.26 2jrpA20 HIS 79 HB2 -0.12 -0.08 0.17 -0.04 3.26 3.19 2jrpA20 HIS 79 HB3 -0.18 0.03 0.02 -0.04 3.20 3.03 2jrpA20 HIS 79 HD2 -0.15 -0.04 -0.02 -0.04 6.97 6.72 2jrpA20 HIS 79 HE1 -0.04 0.01 -0.00 -0.04 7.75 7.67 2jrpA20 HIS 80 H 0.25 0.02 -0.07 -0.55 8.41 8.06 2jrpA20 HIS 80 HA 0.01 0.27 0.61 -0.75 4.63 4.76 2jrpA20 HIS 80 HB2 0.13 -0.16 0.14 -0.04 3.26 3.33 2jrpA20 HIS 80 HB3 0.13 0.04 0.04 -0.04 3.20 3.37 2jrpA20 HIS 80 HD2 0.04 0.03 0.08 -0.04 6.97 7.07 2jrpA20 HIS 80 HE1 0.05 -0.01 -0.04 -0.04 7.75 7.70 2jrpA20 HIS 81 H 0.32 0.07 0.04 -0.55 8.41 8.30 2jrpA20 HIS 81 HA -0.05 0.24 0.45 -0.75 4.63 4.51 2jrpA20 HIS 81 HB2 0.06 -0.01 0.00 -0.04 3.26 3.27 2jrpA20 HIS 81 HB3 0.02 0.03 0.06 -0.04 3.20 3.26 2jrpA20 HIS 81 HD2 0.06 -0.06 -0.22 -0.04 6.97 6.70 2jrpA20 HIS 81 HE1 -0.03 0.00 -0.01 -0.04 7.75 7.66