============================================================================= 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 18.438 7.704 -2.207 -99.200 -91.000 HIS 10 0.900 14.688 13.815 0.932 -99.200 -91.000 HIS 20 0.900 1.819 15.363 -1.806 -99.200 -91.000 PHE 28 1.000 5.385 8.070 -6.389 -99.200 -91.000 TYR 52 0.840 -7.134 -1.020 1.396 -99.200 -91.000 PHE 53 1.000 -5.767 -5.078 10.837 -99.200 -91.000 HIS 58 0.900 -2.764 -14.228 7.326 -99.200 -91.000 PHE 68 1.000 -0.286 0.783 5.062 -99.200 -91.000 HIS 76 0.900 5.706 1.931 -20.157 -99.200 -91.000 HIS 77 0.900 11.082 -2.487 -22.433 -99.200 -91.000 HIS 78 0.900 12.029 -0.032 -14.355 -99.200 -91.000 HIS 79 0.900 10.378 6.600 -17.575 -99.200 -91.000 HIS 80 0.900 17.284 5.553 -19.208 -99.200 -91.000 HIS 81 0.900 18.590 0.484 -13.111 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jrpA2 MET 1 HA -0.01 -0.10 0.22 -0.75 4.52 3.87 2jrpA2 MET 1 HB2 0.01 0.02 0.11 -0.04 2.15 2.25 2jrpA2 MET 1 HB3 0.00 0.01 -0.03 -0.04 2.03 1.97 2jrpA2 MET 1 HG2 0.01 0.03 0.02 -0.04 2.63 2.65 2jrpA2 MET 1 HG3 -0.00 -0.03 0.03 -0.04 2.56 2.52 2jrpA2 MET 1 HE3 0.00 -0.00 0.01 -0.04 2.10 2.07 2jrpA2 GLU 2 H -0.03 0.08 0.09 -0.55 8.60 8.20 2jrpA2 GLU 2 HA -0.02 0.22 0.90 -0.75 4.29 4.63 2jrpA2 GLU 2 HB2 -0.04 -0.07 -0.03 -0.04 2.09 1.91 2jrpA2 GLU 2 HB3 -0.03 0.07 0.03 -0.04 1.99 2.02 2jrpA2 GLU 2 HG2 -0.05 -0.01 -0.01 -0.04 2.34 2.23 2jrpA2 GLU 2 HG3 -0.04 0.03 0.07 -0.04 2.34 2.36 2jrpA2 ILE 3 H -0.03 0.19 0.13 -0.55 8.25 7.99 2jrpA2 ILE 3 HA -0.04 0.15 0.74 -0.75 4.18 4.27 2jrpA2 ILE 3 HB -0.04 -0.09 0.15 -0.04 1.89 1.88 2jrpA2 ILE 3 HG12 0.02 -0.01 -0.03 -0.04 1.49 1.43 2jrpA2 ILE 3 HG13 0.00 0.09 -0.01 -0.04 1.21 1.25 2jrpA2 ILE 3 HG23 -0.09 -0.01 -0.16 -0.04 0.93 0.63 2jrpA2 ILE 3 HD13 0.01 -0.01 0.04 -0.04 0.88 0.87 2jrpA2 THR 4 H -0.07 0.27 0.10 -0.55 8.28 8.03 2jrpA2 THR 4 HA -0.10 0.08 0.32 -0.75 4.39 3.95 2jrpA2 THR 4 HB -0.13 -0.01 0.00 -0.04 4.32 4.14 2jrpA2 THR 4 HG23 -0.30 0.01 -0.27 -0.04 1.22 0.62 2jrpA2 CYS 5 H -0.07 0.75 0.32 -0.55 8.50 8.96 2jrpA2 CYS 5 HA -0.20 0.16 0.59 -0.75 4.58 4.37 2jrpA2 CYS 5 HB2 -0.04 0.09 0.13 -0.04 2.97 3.09 2jrpA2 CYS 5 HB3 0.01 -0.13 0.18 -0.04 2.97 2.99 2jrpA2 PRO 6 HA 0.01 0.14 0.35 -0.51 4.44 4.43 2jrpA2 PRO 6 HB2 0.01 0.05 0.01 -0.04 2.28 2.31 2jrpA2 PRO 6 HB3 -0.00 0.07 0.11 -0.04 2.02 2.16 2jrpA2 PRO 6 HG2 -0.02 -0.01 0.09 -0.04 2.03 2.04 2jrpA2 PRO 6 HG3 -0.06 0.08 0.09 -0.04 2.03 2.11 2jrpA2 PRO 6 HD2 -0.21 -0.01 0.26 -0.04 3.68 3.68 2jrpA2 PRO 6 HD3 -0.16 0.32 0.27 -0.04 3.65 4.04 2jrpA2 VAL 7 H 0.02 -0.01 -0.28 -0.55 8.24 7.42 2jrpA2 VAL 7 HA 0.04 0.22 0.52 -0.75 4.13 4.15 2jrpA2 VAL 7 HB 0.06 -0.18 0.13 -0.04 2.12 2.10 2jrpA2 VAL 7 HG13 0.03 0.03 -0.08 -0.04 0.97 0.91 2jrpA2 VAL 7 HG23 0.06 0.02 0.01 -0.04 0.95 1.00 2jrpA2 CYS 8 H 0.05 -0.02 -0.00 -0.55 8.50 7.97 2jrpA2 CYS 8 HA 0.03 0.22 0.41 -0.75 4.58 4.49 2jrpA2 CYS 8 HB2 -0.08 0.10 0.05 -0.04 2.97 2.99 2jrpA2 CYS 8 HB3 -0.01 -0.07 0.03 -0.04 2.97 2.89 2jrpA2 HIS 9 H 0.10 0.04 -0.62 -0.55 8.41 7.39 2jrpA2 HIS 9 HA 0.03 0.20 0.23 -0.75 4.63 4.35 2jrpA2 HIS 9 HB2 0.04 0.06 -0.21 -0.04 3.26 3.11 2jrpA2 HIS 9 HB3 0.09 0.10 0.07 -0.04 3.20 3.41 2jrpA2 HIS 9 HD2 0.01 -0.02 0.09 -0.04 6.97 7.01 2jrpA2 HIS 9 HE1 0.00 -0.02 -0.02 -0.04 7.75 7.67 2jrpA2 HIS 10 H 0.08 0.06 -0.03 -0.55 8.41 7.97 2jrpA2 HIS 10 HA -0.02 0.22 0.76 -0.75 4.63 4.83 2jrpA2 HIS 10 HB2 0.01 -0.14 -0.23 -0.04 3.26 2.87 2jrpA2 HIS 10 HB3 0.00 0.08 -0.11 -0.04 3.20 3.12 2jrpA2 HIS 10 HD2 0.07 0.32 -0.21 -0.04 6.97 7.11 2jrpA2 HIS 10 HE1 0.02 -0.02 0.00 -0.04 7.75 7.71 2jrpA2 ALA 11 H -0.05 0.18 0.09 -0.55 8.40 8.07 2jrpA2 ALA 11 HA -0.04 0.07 0.38 -0.75 4.34 4.00 2jrpA2 ALA 11 HB3 -0.03 0.03 0.06 -0.04 1.41 1.43 2jrpA2 LEU 12 H -0.02 0.65 0.32 -0.55 8.37 8.78 2jrpA2 LEU 12 HA 0.04 -0.04 0.57 -0.75 4.35 4.17 2jrpA2 LEU 12 HB2 -0.02 0.05 0.08 -0.04 1.64 1.71 2jrpA2 LEU 12 HB3 0.05 -0.05 -0.17 -0.04 1.64 1.43 2jrpA2 LEU 12 HG -0.08 0.10 0.04 -0.04 1.64 1.66 2jrpA2 LEU 12 HD13 -0.29 -0.01 -0.13 -0.04 0.93 0.46 2jrpA2 LEU 12 HD23 0.08 -0.03 -0.08 -0.04 0.89 0.82 2jrpA2 GLU 13 H 0.08 0.43 0.17 -0.55 8.60 8.73 2jrpA2 GLU 13 HA 0.03 0.16 0.90 -0.75 4.29 4.63 2jrpA2 GLU 13 HB2 0.07 0.00 0.07 -0.04 2.09 2.19 2jrpA2 GLU 13 HB3 0.13 0.09 0.24 -0.04 1.99 2.41 2jrpA2 GLU 13 HG2 0.05 -0.02 -0.19 -0.04 2.34 2.14 2jrpA2 GLU 13 HG3 0.03 0.04 0.01 -0.04 2.34 2.37 2jrpA2 ARG 14 H 0.00 0.24 0.13 -0.55 8.46 8.27 2jrpA2 ARG 14 HA 0.05 0.05 0.75 -0.75 4.34 4.44 2jrpA2 ARG 14 HB2 -0.05 -0.01 -0.02 -0.04 1.90 1.78 2jrpA2 ARG 14 HB3 -0.01 -0.01 -0.01 -0.04 1.80 1.73 2jrpA2 ARG 14 HG2 -0.14 0.06 0.02 -0.04 1.67 1.57 2jrpA2 ARG 14 HG3 -0.06 -0.02 0.15 -0.04 1.67 1.70 2jrpA2 ARG 14 HD2 -0.08 -0.00 -0.21 -0.04 3.22 2.89 2jrpA2 ARG 14 HD3 -0.24 0.00 -0.16 -0.04 3.22 2.78 2jrpA2 ASN 15 H 0.05 0.75 0.43 -0.55 8.53 9.21 2jrpA2 ASN 15 HA 0.01 0.22 0.89 -0.75 4.76 5.12 2jrpA2 ASN 15 HB2 0.04 -0.14 0.12 -0.04 2.88 2.87 2jrpA2 ASN 15 HB3 0.02 0.02 0.12 -0.04 2.79 2.90 2jrpA2 ASN 15 HD21 -0.01 0.02 0.01 -0.04 7.03 7.01 2jrpA2 ASN 15 HD22 -0.03 0.00 -0.06 -0.04 7.74 7.61 2jrpA2 GLY 16 H 0.05 0.19 0.05 -0.55 8.43 8.18 2jrpA2 GLY 16 HA2 0.06 0.09 0.33 -0.51 4.01 3.97 2jrpA2 GLY 16 HA3 0.10 0.14 0.63 -0.51 4.01 4.38 2jrpA2 ASP 17 H 0.12 0.19 0.07 -0.55 8.40 8.23 2jrpA2 ASP 17 HA 0.15 0.30 0.72 -0.75 4.63 5.05 2jrpA2 ASP 17 HB2 0.10 -0.03 0.09 -0.04 2.71 2.83 2jrpA2 ASP 17 HB3 0.10 0.03 0.16 -0.04 2.70 2.95 2jrpA2 THR 18 H 0.09 -0.04 -0.11 -0.55 8.28 7.68 2jrpA2 THR 18 HA 0.10 0.40 1.10 -0.75 4.39 5.23 2jrpA2 THR 18 HB 0.07 -0.07 0.02 -0.04 4.32 4.30 2jrpA2 THR 18 HG23 0.08 0.03 -0.15 -0.04 1.22 1.14 2jrpA2 ALA 19 H 0.16 0.90 0.22 -0.55 8.40 9.13 2jrpA2 ALA 19 HA 0.11 0.14 0.85 -0.75 4.34 4.69 2jrpA2 ALA 19 HB3 0.15 -0.01 -0.09 -0.04 1.41 1.42 2jrpA2 HIS 20 H 0.18 0.70 0.18 -0.55 8.41 8.93 2jrpA2 HIS 20 HA 0.05 0.09 0.73 -0.75 4.63 4.75 2jrpA2 HIS 20 HB2 0.03 -0.04 0.01 -0.04 3.26 3.22 2jrpA2 HIS 20 HB3 0.03 0.07 0.13 -0.04 3.20 3.39 2jrpA2 HIS 20 HD2 0.02 -0.06 -0.26 -0.04 6.97 6.63 2jrpA2 HIS 20 HE1 -0.01 0.02 -0.10 -0.04 7.75 7.62 2jrpA2 CYS 21 H -0.22 0.72 0.31 -0.55 8.50 8.77 2jrpA2 CYS 21 HA 0.03 0.03 0.69 -0.75 4.58 4.58 2jrpA2 CYS 21 HB2 0.29 0.15 0.14 -0.04 2.97 3.50 2jrpA2 CYS 21 HB3 -0.08 -0.18 0.22 -0.04 2.97 2.88 2jrpA2 GLU 22 H 0.01 0.20 0.22 -0.55 8.60 8.49 2jrpA2 GLU 22 HA 0.03 0.15 0.35 -0.75 4.29 4.07 2jrpA2 GLU 22 HB2 0.03 0.03 0.06 -0.04 2.09 2.17 2jrpA2 GLU 22 HB3 0.07 0.05 0.11 -0.04 1.99 2.18 2jrpA2 GLU 22 HG2 0.09 0.10 0.05 -0.04 2.34 2.53 2jrpA2 GLU 22 HG3 0.06 -0.01 0.19 -0.04 2.34 2.54 2jrpA2 THR 23 H -0.04 -0.19 -0.54 -0.55 8.28 6.96 2jrpA2 THR 23 HA -0.05 0.33 0.97 -0.75 4.39 4.89 2jrpA2 THR 23 HB -0.06 -0.02 -0.01 -0.04 4.32 4.19 2jrpA2 THR 23 HG23 -0.14 0.05 -0.02 -0.04 1.22 1.07 2jrpA2 CYS 24 H -0.02 -0.03 0.08 -0.55 8.50 7.98 2jrpA2 CYS 24 HA -0.02 0.21 0.36 -0.75 4.58 4.38 2jrpA2 CYS 24 HB2 0.03 -0.07 0.07 -0.04 2.97 2.96 2jrpA2 CYS 24 HB3 0.00 0.10 0.13 -0.04 2.97 3.17 2jrpA2 ALA 25 H -0.09 -0.01 -0.63 -0.55 8.40 7.12 2jrpA2 ALA 25 HA -0.16 0.14 0.20 -0.75 4.34 3.77 2jrpA2 ALA 25 HB3 -0.03 0.06 -0.04 -0.04 1.41 1.35 2jrpA2 LYS 26 H -0.14 -0.14 -0.40 -0.55 8.42 7.18 2jrpA2 LYS 26 HA -0.20 0.22 0.80 -0.75 4.32 4.38 2jrpA2 LYS 26 HB2 -0.17 0.12 -0.06 -0.04 1.87 1.72 2jrpA2 LYS 26 HB3 -0.39 -0.12 -0.02 -0.04 1.79 1.21 2jrpA2 LYS 26 HG2 -0.71 0.08 -0.07 -0.04 1.46 0.72 2jrpA2 LYS 26 HG3 -0.26 0.05 0.06 -0.04 1.46 1.27 2jrpA2 LYS 26 HD2 -0.13 0.01 -0.01 -0.04 1.69 1.52 2jrpA2 LYS 26 HD3 -0.39 -0.07 -0.04 -0.04 1.68 1.14 2jrpA2 LYS 26 HE2 -0.08 -0.02 0.01 -0.04 2.99 2.86 2jrpA2 LYS 26 HE3 -0.25 0.04 0.01 -0.04 2.99 2.75 2jrpA2 ASP 27 H -0.26 0.22 0.18 -0.55 8.40 7.99 2jrpA2 ASP 27 HA -0.09 0.23 1.08 -0.75 4.63 5.10 2jrpA2 ASP 27 HB2 -0.05 0.01 0.12 -0.04 2.71 2.74 2jrpA2 ASP 27 HB3 0.02 0.01 -0.05 -0.04 2.70 2.64 2jrpA2 PHE 28 H 0.16 0.70 0.32 -0.55 8.34 8.96 2jrpA2 PHE 28 HA 0.01 0.20 0.94 -0.75 4.62 5.01 2jrpA2 PHE 28 HB2 0.01 -0.04 0.05 -0.04 3.15 3.13 2jrpA2 PHE 28 HB3 0.01 0.07 0.07 -0.04 3.06 3.17 2jrpA2 PHE 28 HD2 -0.01 0.12 -0.00 -0.04 7.28 7.35 2jrpA2 PHE 28 HE2 -0.03 -0.04 -0.03 -0.04 7.38 7.24 2jrpA2 PHE 28 HZ -0.03 -0.07 -0.02 -0.04 7.32 7.16 2jrpA2 SER 29 H 0.16 0.21 0.22 -0.55 8.46 8.50 2jrpA2 SER 29 HA 0.08 0.21 0.88 -0.75 4.49 4.91 2jrpA2 SER 29 HB2 0.06 0.06 0.24 -0.04 3.95 4.28 2jrpA2 SER 29 HB3 0.04 0.06 0.10 -0.04 3.93 4.08 2jrpA2 LEU 30 H 0.08 0.82 0.25 -0.55 8.37 8.98 2jrpA2 LEU 30 HA 0.06 0.23 0.86 -0.75 4.35 4.74 2jrpA2 LEU 30 HB2 0.15 -0.01 -0.33 -0.04 1.64 1.41 2jrpA2 LEU 30 HB3 0.24 0.02 -0.18 -0.04 1.64 1.69 2jrpA2 LEU 30 HG 0.12 -0.11 -0.55 -0.04 1.64 1.06 2jrpA2 LEU 30 HD13 0.10 -0.01 -0.28 -0.04 0.93 0.69 2jrpA2 LEU 30 HD23 0.08 0.04 -0.40 -0.04 0.89 0.58 2jrpA2 GLN 31 H -0.02 0.52 0.30 -0.55 8.47 8.73 2jrpA2 GLN 31 HA -0.33 0.13 0.78 -0.75 4.36 4.19 2jrpA2 GLN 31 HB2 -0.14 -0.04 0.11 -0.04 2.15 2.04 2jrpA2 GLN 31 HB3 -0.29 0.06 -0.05 -0.04 2.02 1.70 2jrpA2 GLN 31 HG2 -0.27 0.06 0.03 -0.04 2.40 2.17 2jrpA2 GLN 31 HG3 -0.10 -0.07 -0.43 -0.04 2.39 1.76 2jrpA2 GLN 31 HE21 -0.04 -0.01 -0.08 -0.04 6.97 6.79 2jrpA2 GLN 31 HE22 -0.04 0.03 -0.08 -0.04 7.69 7.56 2jrpA2 ALA 32 H -0.50 0.14 0.07 -0.55 8.40 7.57 2jrpA2 ALA 32 HA -0.78 0.13 0.53 -0.75 4.34 3.47 2jrpA2 ALA 32 HB3 -0.74 -0.00 0.10 -0.04 1.41 0.73 2jrpA2 LEU 33 H -0.21 0.74 0.20 -0.55 8.37 8.54 2jrpA2 LEU 33 HA -0.10 0.12 0.76 -0.75 4.35 4.37 2jrpA2 LEU 33 HB2 -0.08 0.05 0.08 -0.04 1.64 1.65 2jrpA2 LEU 33 HB3 -0.06 0.06 -0.01 -0.04 1.64 1.59 2jrpA2 LEU 33 HG -0.12 0.05 -0.10 -0.04 1.64 1.42 2jrpA2 LEU 33 HD13 -0.05 -0.02 -0.00 -0.04 0.93 0.82 2jrpA2 LEU 33 HD23 -0.10 0.02 -0.09 -0.04 0.89 0.68 2jrpA2 CYS 34 H -0.04 0.21 0.13 -0.55 8.50 8.25 2jrpA2 CYS 34 HA -0.04 0.16 0.87 -0.75 4.58 4.81 2jrpA2 CYS 34 HB2 -0.02 -0.06 0.04 -0.04 2.97 2.89 2jrpA2 CYS 34 HB3 0.03 0.50 0.14 -0.04 2.97 3.59 2jrpA2 PRO 35 HA -0.01 0.07 0.23 -0.51 4.44 4.22 2jrpA2 PRO 35 HB2 0.01 0.01 -0.06 -0.04 2.28 2.20 2jrpA2 PRO 35 HB3 -0.00 0.06 0.08 -0.04 2.02 2.13 2jrpA2 PRO 35 HG2 0.04 -0.06 0.06 -0.04 2.03 2.03 2jrpA2 PRO 35 HG3 0.01 0.11 0.07 -0.04 2.03 2.17 2jrpA2 PRO 35 HD2 -0.00 0.03 0.23 -0.04 3.68 3.89 2jrpA2 PRO 35 HD3 -0.02 0.26 0.20 -0.04 3.65 4.05 2jrpA2 ASP 36 H 0.02 0.00 -0.37 -0.55 8.40 7.51 2jrpA2 ASP 36 HA -0.03 0.17 0.68 -0.75 4.63 4.69 2jrpA2 ASP 36 HB2 -0.09 0.02 0.08 -0.04 2.71 2.68 2jrpA2 ASP 36 HB3 -0.05 0.04 0.04 -0.04 2.70 2.69 2jrpA2 CYS 37 H -0.07 0.05 0.04 -0.55 8.50 7.97 2jrpA2 CYS 37 HA -0.03 0.03 0.52 -0.75 4.58 4.35 2jrpA2 CYS 37 HB2 -0.01 -0.05 0.02 -0.04 2.97 2.89 2jrpA2 CYS 37 HB3 -0.05 0.05 0.12 -0.04 2.97 3.04 2jrpA2 ARG 38 H -0.02 0.18 0.23 -0.55 8.46 8.30 2jrpA2 ARG 38 HA -0.02 0.08 0.84 -0.75 4.34 4.47 2jrpA2 ARG 38 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.90 2jrpA2 ARG 38 HB3 -0.03 -0.05 0.17 -0.04 1.80 1.85 2jrpA2 ARG 38 HG2 -0.03 0.19 -0.18 -0.04 1.67 1.62 2jrpA2 ARG 38 HG3 -0.02 0.29 -0.03 -0.04 1.67 1.87 2jrpA2 ARG 38 HD2 -0.02 -0.08 0.02 -0.04 3.22 3.10 2jrpA2 ARG 38 HD3 -0.03 -0.08 -0.02 -0.04 3.22 3.05 2jrpA2 GLN 39 H -0.00 0.01 -0.39 -0.55 8.47 7.53 2jrpA2 GLN 39 HA -0.00 0.26 0.95 -0.75 4.36 4.82 2jrpA2 GLN 39 HB2 -0.00 -0.01 0.11 -0.04 2.15 2.20 2jrpA2 GLN 39 HB3 0.00 0.02 -0.00 -0.04 2.02 2.00 2jrpA2 GLN 39 HG2 -0.01 0.10 -0.12 -0.04 2.40 2.33 2jrpA2 GLN 39 HG3 -0.01 -0.12 -0.27 -0.04 2.39 1.95 2jrpA2 GLN 39 HE21 -0.00 -0.00 -0.02 -0.04 6.97 6.91 2jrpA2 GLN 39 HE22 -0.01 0.03 -0.03 -0.04 7.69 7.64 2jrpA2 PRO 40 HA 0.02 0.15 0.16 -0.51 4.44 4.26 2jrpA2 PRO 40 HB2 0.02 0.02 0.19 -0.04 2.28 2.46 2jrpA2 PRO 40 HB3 0.01 0.04 0.07 -0.04 2.02 2.10 2jrpA2 PRO 40 HG2 0.01 0.03 -0.02 -0.04 2.03 2.01 2jrpA2 PRO 40 HG3 -0.00 0.06 0.06 -0.04 2.03 2.10 2jrpA2 PRO 40 HD2 0.00 -0.07 -0.06 -0.04 3.68 3.51 2jrpA2 PRO 40 HD3 -0.00 0.14 0.16 -0.04 3.65 3.91 2jrpA2 LEU 41 H 0.04 0.46 -0.57 -0.55 8.37 7.75 2jrpA2 LEU 41 HA 0.04 0.01 0.60 -0.75 4.35 4.25 2jrpA2 LEU 41 HB2 0.08 0.09 -0.08 -0.04 1.64 1.69 2jrpA2 LEU 41 HB3 0.11 -0.02 -0.30 -0.04 1.64 1.40 2jrpA2 LEU 41 HG 0.01 -0.12 -0.15 -0.04 1.64 1.34 2jrpA2 LEU 41 HD13 0.01 -0.02 -0.23 -0.04 0.93 0.66 2jrpA2 LEU 41 HD23 -0.00 0.07 -0.21 -0.04 0.89 0.71 2jrpA2 GLN 42 H 0.06 0.10 0.06 -0.55 8.47 8.14 2jrpA2 GLN 42 HA 0.03 0.08 0.50 -0.75 4.36 4.22 2jrpA2 GLN 42 HB2 0.06 0.16 0.25 -0.04 2.15 2.58 2jrpA2 GLN 42 HB3 0.03 0.01 0.01 -0.04 2.02 2.03 2jrpA2 GLN 42 HG2 0.03 0.06 0.03 -0.04 2.40 2.48 2jrpA2 GLN 42 HG3 0.04 -0.02 0.19 -0.04 2.39 2.56 2jrpA2 GLN 42 HE21 0.03 0.02 -0.02 -0.04 6.97 6.95 2jrpA2 GLN 42 HE22 0.03 0.06 -0.00 -0.04 7.69 7.73 2jrpA2 VAL 43 H -0.01 0.15 0.12 -0.55 8.24 7.96 2jrpA2 VAL 43 HA -0.28 0.20 0.75 -0.75 4.13 4.05 2jrpA2 VAL 43 HB -0.06 -0.03 0.21 -0.04 2.12 2.20 2jrpA2 VAL 43 HG13 -0.31 -0.01 -0.15 -0.04 0.97 0.46 2jrpA2 VAL 43 HG23 0.06 0.02 -0.01 -0.04 0.95 0.99 2jrpA2 LEU 44 H -0.12 0.92 0.15 -0.55 8.37 8.77 2jrpA2 LEU 44 HA -0.05 0.05 0.52 -0.75 4.35 4.12 2jrpA2 LEU 44 HB2 -0.07 -0.04 0.29 -0.04 1.64 1.77 2jrpA2 LEU 44 HB3 -0.06 -0.02 0.05 -0.04 1.64 1.57 2jrpA2 LEU 44 HG 0.03 0.15 0.02 -0.04 1.64 1.79 2jrpA2 LEU 44 HD13 0.01 -0.02 -0.01 -0.04 0.93 0.87 2jrpA2 LEU 44 HD23 0.01 -0.01 -0.06 -0.04 0.89 0.78 2jrpA2 LYS 45 H -0.06 0.28 0.24 -0.55 8.42 8.33 2jrpA2 LYS 45 HA -0.07 0.09 0.77 -0.75 4.32 4.36 2jrpA2 LYS 45 HB2 -0.03 -0.02 0.22 -0.04 1.87 2.00 2jrpA2 LYS 45 HB3 -0.03 0.03 0.03 -0.04 1.79 1.78 2jrpA2 LYS 45 HG2 -0.07 -0.02 -0.08 -0.04 1.46 1.25 2jrpA2 LYS 45 HG3 -0.08 0.15 -0.11 -0.04 1.46 1.37 2jrpA2 LYS 45 HD2 -0.03 -0.01 0.06 -0.04 1.69 1.68 2jrpA2 LYS 45 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.61 2jrpA2 LYS 45 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 2jrpA2 LYS 45 HE3 -0.04 0.05 0.03 -0.04 2.99 2.98 2jrpA2 ALA 46 H -0.05 0.57 0.25 -0.55 8.40 8.62 2jrpA2 ALA 46 HA -0.03 0.22 0.87 -0.75 4.34 4.65 2jrpA2 ALA 46 HB3 -0.04 -0.04 0.04 -0.04 1.41 1.33 2jrpA2 CYS 47 H -0.02 0.12 0.14 -0.55 8.50 8.19 2jrpA2 CYS 47 HA -0.01 0.14 0.41 -0.75 4.58 4.36 2jrpA2 CYS 47 HB2 -0.02 -0.04 0.09 -0.04 2.97 2.96 2jrpA2 CYS 47 HB3 -0.01 0.05 0.06 -0.04 2.97 3.02 2jrpA2 GLY 48 H -0.03 -0.04 -0.09 -0.55 8.43 7.72 2jrpA2 GLY 48 HA2 -0.02 0.10 0.49 -0.51 4.01 4.07 2jrpA2 GLY 48 HA3 -0.03 -0.04 0.30 -0.51 4.01 3.74 2jrpA2 ALA 49 H -0.03 0.08 -0.01 -0.55 8.40 7.89 2jrpA2 ALA 49 HA -0.00 0.19 0.37 -0.75 4.34 4.15 2jrpA2 ALA 49 HB3 0.02 0.01 -0.05 -0.04 1.41 1.35 2jrpA2 VAL 50 H 0.02 0.17 0.08 -0.55 8.24 7.96 2jrpA2 VAL 50 HA -0.09 0.37 1.05 -0.75 4.13 4.70 2jrpA2 VAL 50 HB -0.22 0.01 -0.09 -0.04 2.12 1.78 2jrpA2 VAL 50 HG13 -0.04 -0.00 -0.07 -0.04 0.97 0.82 2jrpA2 VAL 50 HG23 0.06 -0.01 0.11 -0.04 0.95 1.07 2jrpA2 ASP 51 H -0.11 0.71 0.18 -0.55 8.40 8.63 2jrpA2 ASP 51 HA 0.08 0.11 0.63 -0.75 4.63 4.70 2jrpA2 ASP 51 HB2 -0.09 -0.02 0.14 -0.04 2.71 2.69 2jrpA2 ASP 51 HB3 0.01 0.02 -0.10 -0.04 2.70 2.59 2jrpA2 TYR 52 H 0.26 0.19 0.15 -0.55 8.29 8.33 2jrpA2 TYR 52 HA 0.06 0.35 0.90 -0.75 4.56 5.11 2jrpA2 TYR 52 HB2 -0.07 -0.01 0.27 -0.04 3.06 3.21 2jrpA2 TYR 52 HB3 -0.02 0.06 0.03 -0.04 2.98 3.00 2jrpA2 TYR 52 HD2 0.01 0.02 0.01 -0.04 7.15 7.16 2jrpA2 TYR 52 HE2 0.04 0.01 -0.01 -0.04 6.85 6.85 2jrpA2 PHE 53 H 0.16 0.69 0.17 -0.55 8.34 8.80 2jrpA2 PHE 53 HA 0.01 0.15 0.78 -0.75 4.62 4.81 2jrpA2 PHE 53 HB2 0.01 -0.05 -0.49 -0.04 3.15 2.57 2jrpA2 PHE 53 HB3 -0.01 -0.04 -0.04 -0.04 3.06 2.93 2jrpA2 PHE 53 HD2 0.01 -0.02 -0.25 -0.04 7.28 6.98 2jrpA2 PHE 53 HE2 0.01 -0.04 -0.07 -0.04 7.38 7.24 2jrpA2 PHE 53 HZ 0.00 -0.05 -0.19 -0.04 7.32 7.04 2jrpA2 CYS 54 H -0.28 0.23 0.11 -0.55 8.50 8.01 2jrpA2 CYS 54 HA 0.01 0.06 0.73 -0.75 4.58 4.63 2jrpA2 CYS 54 HB2 -0.25 0.27 0.21 -0.04 2.97 3.17 2jrpA2 CYS 54 HB3 -0.02 -0.16 0.16 -0.04 2.97 2.91 2jrpA2 GLN 55 H 0.09 0.36 0.26 -0.55 8.47 8.64 2jrpA2 GLN 55 HA 0.12 0.13 0.75 -0.75 4.36 4.60 2jrpA2 GLN 55 HB2 0.19 0.03 0.02 -0.04 2.15 2.35 2jrpA2 GLN 55 HB3 0.08 0.00 0.04 -0.04 2.02 2.10 2jrpA2 GLN 55 HG2 0.06 0.00 0.02 -0.04 2.40 2.44 2jrpA2 GLN 55 HG3 0.12 -0.01 0.07 -0.04 2.39 2.53 2jrpA2 GLN 55 HE21 0.04 -0.00 0.01 -0.04 6.97 6.97 2jrpA2 GLN 55 HE22 0.00 0.00 -0.01 -0.04 7.69 7.65 2jrpA2 ASN 56 H 0.04 0.07 0.08 -0.55 8.53 8.18 2jrpA2 ASN 56 HA 0.03 0.25 0.61 -0.75 4.76 4.90 2jrpA2 ASN 56 HB2 0.03 -0.02 0.01 -0.04 2.88 2.86 2jrpA2 ASN 56 HB3 0.02 -0.01 0.08 -0.04 2.79 2.84 2jrpA2 ASN 56 HD21 0.02 -0.03 0.05 -0.04 7.03 7.02 2jrpA2 ASN 56 HD22 0.02 0.02 -0.01 -0.04 7.74 7.72 2jrpA2 GLY 57 H 0.03 0.20 0.01 -0.55 8.43 8.11 2jrpA2 GLY 57 HA2 0.03 0.05 0.38 -0.51 4.01 3.96 2jrpA2 GLY 57 HA3 0.04 0.11 0.51 -0.51 4.01 4.15 2jrpA2 HIS 58 H 0.10 0.44 -0.05 -0.55 8.41 8.35 2jrpA2 HIS 58 HA -0.02 0.17 0.77 -0.75 4.63 4.80 2jrpA2 HIS 58 HB2 -0.03 -0.03 0.07 -0.04 3.26 3.24 2jrpA2 HIS 58 HB3 -0.05 -0.08 0.20 -0.04 3.20 3.22 2jrpA2 HIS 58 HD2 -0.03 0.03 -0.15 -0.04 6.97 6.77 2jrpA2 HIS 58 HE1 -0.05 -0.05 -0.01 -0.04 7.75 7.60 2jrpA2 GLY 59 H -0.07 0.08 -0.05 -0.55 8.43 7.85 2jrpA2 GLY 59 HA2 -0.05 0.01 0.22 -0.51 4.01 3.68 2jrpA2 GLY 59 HA3 -0.12 0.14 0.36 -0.51 4.01 3.88 2jrpA2 LEU 60 H -0.06 0.09 0.10 -0.55 8.37 7.95 2jrpA2 LEU 60 HA -0.43 0.06 0.34 -0.75 4.35 3.57 2jrpA2 LEU 60 HB2 0.38 -0.00 -0.05 -0.04 1.64 1.93 2jrpA2 LEU 60 HB3 0.19 0.02 0.11 -0.04 1.64 1.92 2jrpA2 LEU 60 HG 0.02 -0.02 0.12 -0.04 1.64 1.72 2jrpA2 LEU 60 HD13 0.13 -0.00 -0.01 -0.04 0.93 1.00 2jrpA2 LEU 60 HD23 0.02 -0.01 0.09 -0.04 0.89 0.95 2jrpA2 ILE 61 H -0.69 0.09 0.30 -0.55 8.25 7.40 2jrpA2 ILE 61 HA -0.20 0.09 0.72 -0.75 4.18 4.03 2jrpA2 ILE 61 HB -0.33 -0.03 0.11 -0.04 1.89 1.59 2jrpA2 ILE 61 HG12 -0.45 0.16 0.18 -0.04 1.49 1.34 2jrpA2 ILE 61 HG13 -0.24 -0.05 0.05 -0.04 1.21 0.93 2jrpA2 ILE 61 HG23 -0.10 0.04 -0.11 -0.04 0.93 0.72 2jrpA2 ILE 61 HD13 -0.41 -0.00 -0.11 -0.04 0.88 0.32 2jrpA2 SER 62 H -0.05 0.16 0.15 -0.55 8.46 8.17 2jrpA2 SER 62 HA 0.13 0.09 0.41 -0.75 4.49 4.37 2jrpA2 SER 62 HB2 0.03 0.12 0.14 -0.04 3.95 4.20 2jrpA2 SER 62 HB3 0.02 0.01 0.13 -0.04 3.93 4.05 2jrpA2 LYS 63 H 0.19 0.19 0.19 -0.55 8.42 8.43 2jrpA2 LYS 63 HA 0.25 0.14 0.43 -0.75 4.32 4.39 2jrpA2 LYS 63 HB2 0.14 -0.00 0.07 -0.04 1.87 2.03 2jrpA2 LYS 63 HB3 0.24 0.06 0.13 -0.04 1.79 2.18 2jrpA2 LYS 63 HG2 0.43 0.05 0.02 -0.04 1.46 1.92 2jrpA2 LYS 63 HG3 0.28 -0.04 0.08 -0.04 1.46 1.73 2jrpA2 LYS 63 HD2 0.07 0.01 -0.00 -0.04 1.69 1.73 2jrpA2 LYS 63 HD3 0.16 0.02 -0.01 -0.04 1.68 1.82 2jrpA2 LYS 63 HE2 -0.16 -0.00 -0.05 -0.04 2.99 2.73 2jrpA2 LYS 63 HE3 -0.15 -0.01 -0.02 -0.04 2.99 2.77 2jrpA2 LYS 64 H 0.09 -0.09 -0.54 -0.55 8.42 7.33 2jrpA2 LYS 64 HA 0.07 0.24 0.75 -0.75 4.32 4.63 2jrpA2 LYS 64 HB2 0.04 -0.07 -0.01 -0.04 1.87 1.79 2jrpA2 LYS 64 HB3 0.03 0.08 0.06 -0.04 1.79 1.92 2jrpA2 LYS 64 HG2 0.05 -0.14 -0.08 -0.04 1.46 1.26 2jrpA2 LYS 64 HG3 0.03 0.01 -0.01 -0.04 1.46 1.45 2jrpA2 LYS 64 HD2 0.03 0.10 -0.02 -0.04 1.69 1.76 2jrpA2 LYS 64 HD3 0.02 -0.02 -0.04 -0.04 1.68 1.60 2jrpA2 LYS 64 HE2 0.02 0.04 0.04 -0.04 2.99 3.06 2jrpA2 LYS 64 HE3 0.01 0.04 0.01 -0.04 2.99 3.01 2jrpA2 ARG 65 H 0.06 0.23 -0.29 -0.55 8.46 7.91 2jrpA2 ARG 65 HA 0.03 0.21 0.76 -0.75 4.34 4.58 2jrpA2 ARG 65 HB2 -0.00 -0.08 0.09 -0.04 1.90 1.86 2jrpA2 ARG 65 HB3 -0.01 -0.01 -0.00 -0.04 1.80 1.74 2jrpA2 ARG 65 HG2 0.01 -0.05 -0.15 -0.04 1.67 1.44 2jrpA2 ARG 65 HG3 -0.00 -0.04 0.00 -0.04 1.67 1.59 2jrpA2 ARG 65 HD2 0.01 0.15 0.02 -0.04 3.22 3.36 2jrpA2 ARG 65 HD3 0.01 -0.02 -0.01 -0.04 3.22 3.15 2jrpA2 VAL 66 H 0.06 0.22 0.00 -0.55 8.24 7.97 2jrpA2 VAL 66 HA -0.04 0.07 0.57 -0.75 4.13 3.97 2jrpA2 VAL 66 HB -0.14 0.02 -0.13 -0.04 2.12 1.82 2jrpA2 VAL 66 HG13 -0.07 0.04 -0.11 -0.04 0.97 0.78 2jrpA2 VAL 66 HG23 0.22 -0.05 -0.03 -0.04 0.95 1.05 2jrpA2 ASN 67 H -0.06 0.64 0.22 -0.55 8.53 8.78 2jrpA2 ASN 67 HA 0.05 0.18 0.58 -0.75 4.76 4.82 2jrpA2 ASN 67 HB2 -0.04 0.01 0.13 -0.04 2.88 2.94 2jrpA2 ASN 67 HB3 -0.01 -0.04 -0.03 -0.04 2.79 2.67 2jrpA2 ASN 67 HD21 -0.02 -0.03 -0.09 -0.04 7.03 6.86 2jrpA2 ASN 67 HD22 -0.01 -0.02 -0.01 -0.04 7.74 7.66 2jrpA2 PHE 68 H 0.26 0.39 0.06 -0.55 8.34 8.50 2jrpA2 PHE 68 HA -0.01 0.20 0.67 -0.75 4.62 4.73 2jrpA2 PHE 68 HB2 0.01 0.06 0.16 -0.04 3.15 3.34 2jrpA2 PHE 68 HB3 0.01 -0.05 -0.03 -0.04 3.06 2.95 2jrpA2 PHE 68 HD2 0.03 0.11 -0.09 -0.04 7.28 7.29 2jrpA2 PHE 68 HE2 0.09 0.03 -0.02 -0.04 7.38 7.44 2jrpA2 PHE 68 HZ 0.11 -0.05 -0.01 -0.04 7.32 7.33 2jrpA2 VAL 69 H -0.01 0.59 0.34 -0.55 8.24 8.61 2jrpA2 VAL 69 HA 0.03 0.18 0.87 -0.75 4.13 4.46 2jrpA2 VAL 69 HB -0.01 -0.03 -0.04 -0.04 2.12 2.00 2jrpA2 VAL 69 HG13 0.01 -0.00 -0.32 -0.04 0.97 0.62 2jrpA2 VAL 69 HG23 -0.03 0.04 -0.09 -0.04 0.95 0.83 2jrpA2 ILE 70 H -0.01 0.17 0.05 -0.55 8.25 7.92 2jrpA2 ILE 70 HA 0.03 0.39 0.91 -0.75 4.18 4.76 2jrpA2 ILE 70 HB -0.02 -0.02 0.20 -0.04 1.89 2.01 2jrpA2 ILE 70 HG12 0.02 0.07 -0.12 -0.04 1.49 1.43 2jrpA2 ILE 70 HG13 -0.04 -0.05 -0.01 -0.04 1.21 1.06 2jrpA2 ILE 70 HG23 0.08 0.02 0.01 -0.04 0.93 1.01 2jrpA2 ILE 70 HD13 -0.30 -0.01 -0.02 -0.04 0.88 0.51 2jrpA2 SER 71 H -0.01 0.39 0.01 -0.55 8.46 8.30 2jrpA2 SER 71 HA -0.00 0.14 0.65 -0.75 4.49 4.52 2jrpA2 SER 71 HB2 -0.02 0.01 0.03 -0.04 3.95 3.93 2jrpA2 SER 71 HB3 -0.03 0.01 0.00 -0.04 3.93 3.87 2jrpA2 ASP 72 H 0.01 0.10 -0.08 -0.55 8.40 7.88 2jrpA2 ASP 72 HA 0.01 0.15 0.75 -0.75 4.63 4.79 2jrpA2 ASP 72 HB2 -0.00 0.01 0.02 -0.04 2.71 2.70 2jrpA2 ASP 72 HB3 0.03 -0.04 0.17 -0.04 2.70 2.82 2jrpA2 GLN 73 H 0.03 0.31 0.18 -0.55 8.47 8.44 2jrpA2 GLN 73 HA 0.06 0.15 0.76 -0.75 4.36 4.58 2jrpA2 GLN 73 HB2 0.06 -0.05 0.04 -0.04 2.15 2.15 2jrpA2 GLN 73 HB3 0.06 0.09 -0.26 -0.04 2.02 1.87 2jrpA2 GLN 73 HG2 0.03 0.12 -0.18 -0.04 2.40 2.32 2jrpA2 GLN 73 HG3 0.04 -0.06 -0.27 -0.04 2.39 2.05 2jrpA2 GLN 73 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 2jrpA2 GLN 73 HE22 0.02 0.18 -0.06 -0.04 7.69 7.79 2jrpA2 LEU 74 H 0.06 0.18 0.12 -0.55 8.37 8.19 2jrpA2 LEU 74 HA 0.07 0.17 1.01 -0.75 4.35 4.84 2jrpA2 LEU 74 HB2 0.08 -0.02 0.19 -0.04 1.64 1.86 2jrpA2 LEU 74 HB3 0.10 0.07 0.04 -0.04 1.64 1.81 2jrpA2 LEU 74 HG 0.04 0.06 -0.08 -0.04 1.64 1.62 2jrpA2 LEU 74 HD13 0.04 -0.05 -0.11 -0.04 0.93 0.77 2jrpA2 LEU 74 HD23 0.03 0.01 0.00 -0.04 0.89 0.89 2jrpA2 GLU 75 H 0.08 0.20 0.14 -0.55 8.60 8.47 2jrpA2 GLU 75 HA 0.01 0.18 0.90 -0.75 4.29 4.63 2jrpA2 GLU 75 HB2 0.04 0.07 0.06 -0.04 2.09 2.21 2jrpA2 GLU 75 HB3 0.03 0.01 0.01 -0.04 1.99 2.00 2jrpA2 GLU 75 HG2 0.04 0.05 -0.11 -0.04 2.34 2.28 2jrpA2 GLU 75 HG3 0.01 0.06 -0.00 -0.04 2.34 2.37 2jrpA2 HIS 76 H -0.08 -0.14 0.20 -0.55 8.41 7.85 2jrpA2 HIS 76 HA 0.07 0.08 0.38 -0.75 4.63 4.41 2jrpA2 HIS 76 HB2 0.08 0.00 0.05 -0.04 3.26 3.35 2jrpA2 HIS 76 HB3 0.06 0.25 0.12 -0.04 3.20 3.59 2jrpA2 HIS 76 HD2 0.13 0.01 -0.29 -0.04 6.97 6.77 2jrpA2 HIS 76 HE1 0.13 0.04 -0.05 -0.04 7.75 7.83 2jrpA2 HIS 77 H -0.40 -0.02 0.16 -0.55 8.41 7.60 2jrpA2 HIS 77 HA -0.01 0.07 0.31 -0.75 4.63 4.25 2jrpA2 HIS 77 HB2 0.11 0.28 -0.02 -0.04 3.26 3.60 2jrpA2 HIS 77 HB3 0.10 0.02 -0.06 -0.04 3.20 3.21 2jrpA2 HIS 77 HD2 0.05 0.01 0.07 -0.04 6.97 7.06 2jrpA2 HIS 77 HE1 0.02 -0.00 0.02 -0.04 7.75 7.74 2jrpA2 HIS 78 H -0.10 -0.08 0.17 -0.55 8.41 7.85 2jrpA2 HIS 78 HA -0.09 0.05 0.40 -0.75 4.63 4.24 2jrpA2 HIS 78 HB2 -0.12 0.00 -0.12 -0.04 3.26 2.98 2jrpA2 HIS 78 HB3 -0.04 -0.04 0.28 -0.04 3.20 3.35 2jrpA2 HIS 78 HD2 -0.01 -0.01 0.02 -0.04 6.97 6.92 2jrpA2 HIS 78 HE1 0.17 0.03 -0.06 -0.04 7.75 7.85 2jrpA2 HIS 79 H 0.12 0.18 0.09 -0.55 8.41 8.26 2jrpA2 HIS 79 HA 0.09 0.06 0.34 -0.75 4.63 4.36 2jrpA2 HIS 79 HB2 -0.11 0.23 -0.08 -0.04 3.26 3.25 2jrpA2 HIS 79 HB3 -0.15 -0.15 0.08 -0.04 3.20 2.94 2jrpA2 HIS 79 HD2 0.16 0.02 0.05 -0.04 6.97 7.16 2jrpA2 HIS 79 HE1 0.01 -0.01 -0.02 -0.04 7.75 7.69 2jrpA2 HIS 80 H 0.08 0.21 0.06 -0.55 8.41 8.22 2jrpA2 HIS 80 HA 0.07 0.07 0.56 -0.75 4.63 4.57 2jrpA2 HIS 80 HB2 -0.15 0.16 -0.19 -0.04 3.26 3.05 2jrpA2 HIS 80 HB3 -0.00 -0.02 0.00 -0.04 3.20 3.13 2jrpA2 HIS 80 HD2 -0.01 0.05 0.08 -0.04 6.97 7.05 2jrpA2 HIS 80 HE1 0.01 0.01 -0.03 -0.04 7.75 7.69 2jrpA2 HIS 81 H -0.17 0.22 0.05 -0.55 8.41 7.97 2jrpA2 HIS 81 HA 0.04 0.29 0.82 -0.75 4.63 5.02 2jrpA2 HIS 81 HB2 0.10 -0.03 -0.03 -0.04 3.26 3.27 2jrpA2 HIS 81 HB3 -0.04 0.02 0.09 -0.04 3.20 3.23 2jrpA2 HIS 81 HD2 0.15 -0.01 0.00 -0.04 6.97 7.07 2jrpA2 HIS 81 HE1 0.01 0.01 0.02 -0.04 7.75 7.74