============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. HIS 1 0.900 134.089 296.669 225.962 -99.200 -91.000 TYR 2 0.840 135.044 294.294 220.448 -99.200 -91.000 PHE 12 1.000 145.345 301.243 210.539 -99.200 -91.000 TRP 18 1.040 160.689 301.612 211.092 -99.200 -91.000 TRP6 18 1.020 160.820 303.475 209.637 -99.200 -91.000 PHE 27 1.000 143.804 300.214 202.633 -99.200 -91.000 PHE 28 1.000 146.231 304.616 201.820 -99.200 -91.000 PHE 32 1.000 148.629 305.706 191.452 -99.200 -91.000 PHE 36 1.000 148.531 303.470 186.441 -99.200 -91.000 PHE 37 1.000 150.312 295.770 187.503 -99.200 -91.000 HIS 41 0.900 142.631 290.872 181.816 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2dyrY1 HIS 2 HA -0.37 -0.08 0.18 -0.75 4.63 3.61 2dyrY1 HIS 2 HB2 -0.09 -0.03 0.04 -0.04 3.26 3.13 2dyrY1 HIS 2 HB3 -0.06 0.04 -0.09 -0.04 3.20 3.05 2dyrY1 HIS 2 HD2 -0.06 -0.01 0.01 -0.04 6.97 6.86 2dyrY1 HIS 2 HE1 -0.02 0.01 0.00 -0.04 7.75 7.69 2dyrY1 TYR 3 H 0.66 0.05 0.07 -0.55 8.29 8.52 2dyrY1 TYR 3 HA 0.06 0.17 0.78 -0.75 4.56 4.82 2dyrY1 TYR 3 HB2 0.12 -0.00 -0.00 -0.04 3.06 3.13 2dyrY1 TYR 3 HB3 0.04 0.04 0.12 -0.04 2.98 3.14 2dyrY1 TYR 3 HD2 0.05 0.04 -0.09 -0.04 7.15 7.12 2dyrY1 TYR 3 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.77 2dyrY1 GLU 4 H 0.12 0.11 0.17 -0.55 8.60 8.46 2dyrY1 GLU 4 HA 0.00 0.04 0.50 -0.75 4.29 4.08 2dyrY1 GLU 4 HB2 0.00 0.03 0.18 -0.04 2.09 2.27 2dyrY1 GLU 4 HB3 -0.01 0.03 -0.00 -0.04 1.99 1.97 2dyrY1 GLU 4 HG2 0.03 0.00 0.05 -0.04 2.34 2.37 2dyrY1 GLU 4 HG3 -0.00 -0.01 0.06 -0.04 2.34 2.34 2dyrY1 GLU 5 H -0.03 0.17 0.20 -0.55 8.60 8.39 2dyrY1 GLU 5 HA -0.01 0.18 0.77 -0.75 4.29 4.48 2dyrY1 GLU 5 HB2 -0.05 -0.00 0.04 -0.04 2.09 2.03 2dyrY1 GLU 5 HB3 -0.03 -0.07 0.06 -0.04 1.99 1.91 2dyrY1 GLU 5 HG2 0.01 0.03 -0.12 -0.04 2.34 2.23 2dyrY1 GLU 5 HG3 -0.05 0.14 -0.53 -0.04 2.34 1.86 2dyrY1 GLY 6 H -0.02 0.09 0.07 -0.55 8.43 8.02 2dyrY1 GLY 6 HA2 -0.03 0.02 0.32 -0.51 4.01 3.82 2dyrY1 GLY 6 HA3 -0.03 0.26 0.76 -0.51 4.01 4.49 2dyrY1 PRO 7 HA -0.04 -0.03 0.42 -0.51 4.44 4.28 2dyrY1 PRO 7 HB2 -0.03 0.06 0.09 -0.04 2.28 2.35 2dyrY1 PRO 7 HB3 -0.03 0.03 0.09 -0.04 2.02 2.08 2dyrY1 PRO 7 HG2 -0.02 0.07 0.09 -0.04 2.03 2.13 2dyrY1 PRO 7 HG3 -0.02 0.04 0.11 -0.04 2.03 2.11 2dyrY1 PRO 7 HD2 -0.03 0.17 0.19 -0.04 3.68 3.97 2dyrY1 PRO 7 HD3 -0.02 0.10 0.22 -0.04 3.65 3.90 2dyrY1 GLY 8 H -0.07 0.10 0.17 -0.55 8.43 8.08 2dyrY1 GLY 8 HA2 -0.14 -0.01 0.32 -0.51 4.01 3.68 2dyrY1 GLY 8 HA3 -0.08 0.10 0.36 -0.51 4.01 3.88 2dyrY1 LYS 9 H -0.08 0.45 -0.39 -0.55 8.42 7.84 2dyrY1 LYS 9 HA -0.10 0.21 0.92 -0.75 4.32 4.60 2dyrY1 LYS 9 HB2 -0.05 0.06 -0.59 -0.04 1.87 1.25 2dyrY1 LYS 9 HB3 -0.04 -0.07 -0.23 -0.04 1.79 1.41 2dyrY1 LYS 9 HG2 -0.05 0.08 -0.43 -0.04 1.46 1.02 2dyrY1 LYS 9 HG3 -0.04 0.07 -0.18 -0.04 1.46 1.27 2dyrY1 LYS 9 HD2 -0.04 -0.06 -0.03 -0.04 1.69 1.52 2dyrY1 LYS 9 HD3 -0.06 0.09 -0.07 -0.04 1.68 1.60 2dyrY1 LYS 9 HE2 -0.03 -0.05 -0.03 -0.04 2.99 2.84 2dyrY1 LYS 9 HE3 -0.04 -0.02 -0.09 -0.04 2.99 2.80 2dyrY1 ASN 10 H -0.10 -0.00 -0.03 -0.55 8.53 7.85 2dyrY1 ASN 10 HA -0.07 0.28 0.79 -0.75 4.76 5.01 2dyrY1 ASN 10 HB2 -0.03 0.02 0.18 -0.04 2.88 3.01 2dyrY1 ASN 10 HB3 -0.03 -0.04 0.04 -0.04 2.79 2.72 2dyrY1 ASN 10 HD21 -0.03 -0.02 -0.01 -0.04 7.03 6.92 2dyrY1 ASN 10 HD22 -0.02 0.03 0.02 -0.04 7.74 7.73 2dyrY1 ILE 11 H -0.19 0.28 -0.54 -0.55 8.25 7.25 2dyrY1 ILE 11 HA -0.16 0.22 0.84 -0.75 4.18 4.33 2dyrY1 ILE 11 HB -0.96 -0.07 0.02 -0.04 1.89 0.83 2dyrY1 ILE 11 HG12 -0.33 -0.23 -0.30 -0.04 1.49 0.59 2dyrY1 ILE 11 HG13 -0.57 0.32 -0.09 -0.04 1.21 0.82 2dyrY1 ILE 11 HG23 -0.20 -0.02 -0.19 -0.04 0.93 0.48 2dyrY1 ILE 11 HD13 -0.82 -0.03 -0.09 -0.04 0.88 -0.10 2dyrY1 PRO 12 HA -0.08 0.15 0.54 -0.51 4.44 4.54 2dyrY1 PRO 12 HB2 0.01 0.01 0.05 -0.04 2.28 2.31 2dyrY1 PRO 12 HB3 -0.03 0.04 0.08 -0.04 2.02 2.06 2dyrY1 PRO 12 HG2 0.21 0.00 -0.01 -0.04 2.03 2.19 2dyrY1 PRO 12 HG3 0.04 0.05 0.04 -0.04 2.03 2.12 2dyrY1 PRO 12 HD2 -0.02 0.07 0.20 -0.04 3.68 3.89 2dyrY1 PRO 12 HD3 -0.04 0.17 0.13 -0.04 3.65 3.86 2dyrY1 PHE 13 H -0.48 0.07 -0.30 -0.55 8.34 7.08 2dyrY1 PHE 13 HA -0.07 0.20 0.89 -0.75 4.62 4.88 2dyrY1 PHE 13 HB2 -0.08 0.00 0.05 -0.04 3.15 3.07 2dyrY1 PHE 13 HB3 -0.14 0.03 -0.06 -0.04 3.06 2.85 2dyrY1 PHE 13 HD2 -0.11 0.06 -0.19 -0.04 7.28 6.99 2dyrY1 PHE 13 HE2 -0.07 0.01 -0.07 -0.04 7.38 7.20 2dyrY1 PHE 13 HZ -0.04 0.00 -0.05 -0.04 7.32 7.19 2dyrY1 SER 14 H 0.10 0.12 0.12 -0.55 8.46 8.25 2dyrY1 SER 14 HA -0.09 0.28 0.85 -0.75 4.49 4.77 2dyrY1 SER 14 HB2 -0.01 0.12 0.05 -0.04 3.95 4.08 2dyrY1 SER 14 HB3 0.03 -0.01 0.14 -0.04 3.93 4.04 2dyrY1 VAL 15 H -0.06 0.31 0.13 -0.55 8.24 8.07 2dyrY1 VAL 15 HA 0.04 0.17 0.75 -0.75 4.13 4.34 2dyrY1 VAL 15 HB -0.01 -0.01 0.13 -0.04 2.12 2.19 2dyrY1 VAL 15 HG13 0.08 0.01 -0.16 -0.04 0.97 0.86 2dyrY1 VAL 15 HG23 -0.07 0.04 -0.00 -0.04 0.95 0.87 2dyrY1 GLU 16 H -0.01 0.06 -0.11 -0.55 8.60 8.00 2dyrY1 GLU 16 HA -0.02 0.15 0.45 -0.75 4.29 4.12 2dyrY1 GLU 16 HB2 -0.01 -0.00 0.13 -0.04 2.09 2.16 2dyrY1 GLU 16 HB3 0.00 -0.03 0.03 -0.04 1.99 1.95 2dyrY1 GLU 16 HG2 -0.00 0.02 0.01 -0.04 2.34 2.33 2dyrY1 GLU 16 HG3 -0.00 0.00 0.02 -0.04 2.34 2.31 2dyrY1 ASN 17 H -0.00 0.11 -0.16 -0.55 8.53 7.93 2dyrY1 ASN 17 HA -0.03 0.24 0.87 -0.75 4.76 5.08 2dyrY1 ASN 17 HB2 0.04 0.14 -0.04 -0.04 2.88 2.98 2dyrY1 ASN 17 HB3 0.04 -0.06 0.16 -0.04 2.79 2.89 2dyrY1 ASN 17 HD21 0.21 0.05 0.02 -0.04 7.03 7.27 2dyrY1 ASN 17 HD22 0.09 0.11 0.02 -0.04 7.74 7.92 2dyrY1 LYS 18 H -0.23 0.30 0.09 -0.55 8.42 8.02 2dyrY1 LYS 18 HA -0.22 0.11 0.31 -0.75 4.32 3.77 2dyrY1 LYS 18 HB2 -0.52 0.05 0.09 -0.04 1.87 1.45 2dyrY1 LYS 18 HB3 -0.34 0.10 0.10 -0.04 1.79 1.60 2dyrY1 LYS 18 HG2 -0.76 -0.04 0.06 -0.04 1.46 0.69 2dyrY1 LYS 18 HG3 -2.22 0.01 -0.24 -0.04 1.46 -1.03 2dyrY1 LYS 18 HD2 -0.60 0.02 -0.02 -0.04 1.69 1.05 2dyrY1 LYS 18 HD3 -0.71 0.02 -0.02 -0.04 1.68 0.93 2dyrY1 LYS 18 HE2 -0.25 0.01 0.02 -0.04 2.99 2.74 2dyrY1 LYS 18 HE3 -0.18 0.01 0.03 -0.04 2.99 2.80 2dyrY1 TRP 19 H -0.21 0.05 -0.31 -0.55 7.97 6.95 2dyrY1 TRP 19 HA 0.01 0.19 0.68 -0.75 4.62 4.75 2dyrY1 TRP 19 HB2 0.01 -0.01 0.04 -0.04 3.23 3.24 2dyrY1 TRP 19 HB3 0.01 0.07 0.03 -0.04 3.23 3.30 2dyrY1 TRP 19 HD1 0.01 0.01 0.02 -0.04 7.22 7.22 2dyrY1 TRP 19 HE1 0.01 0.05 -0.00 -0.04 10.20 10.21 2dyrY1 TRP 19 HE3 0.01 -0.02 0.03 -0.04 7.59 7.57 2dyrY1 TRP 19 HZ2 0.00 0.03 -0.02 -0.04 7.44 7.41 2dyrY1 TRP 19 HZ3 0.00 0.03 -0.01 -0.04 7.13 7.10 2dyrY1 TRP 19 HH2 0.00 0.03 -0.02 -0.04 7.19 7.16 2dyrY1 ARG 20 H 0.12 0.07 -0.08 -0.55 8.46 8.01 2dyrY1 ARG 20 HA 0.10 0.11 0.45 -0.75 4.34 4.25 2dyrY1 ARG 20 HB2 0.08 -0.06 0.15 -0.04 1.90 2.03 2dyrY1 ARG 20 HB3 0.05 0.07 0.07 -0.04 1.80 1.95 2dyrY1 ARG 20 HG2 0.06 0.01 0.10 -0.04 1.67 1.79 2dyrY1 ARG 20 HG3 0.06 0.02 0.05 -0.04 1.67 1.76 2dyrY1 ARG 20 HD2 0.04 0.05 0.02 -0.04 3.22 3.28 2dyrY1 ARG 20 HD3 0.04 -0.04 0.02 -0.04 3.22 3.20 2dyrY1 LEU 21 H 0.00 0.49 -0.15 -0.55 8.37 8.17 2dyrY1 LEU 21 HA 0.04 0.07 0.37 -0.75 4.35 4.06 2dyrY1 LEU 21 HB2 0.02 0.05 0.09 -0.04 1.64 1.76 2dyrY1 LEU 21 HB3 -0.07 0.03 0.08 -0.04 1.64 1.64 2dyrY1 LEU 21 HG -0.02 -0.01 -0.30 -0.04 1.64 1.27 2dyrY1 LEU 21 HD13 0.08 0.01 0.02 -0.04 0.93 1.01 2dyrY1 LEU 21 HD23 0.01 -0.00 -0.02 -0.04 0.89 0.83 2dyrY1 LEU 22 H 0.01 0.28 -0.37 -0.55 8.37 7.74 2dyrY1 LEU 22 HA 0.03 0.02 0.43 -0.75 4.35 4.07 2dyrY1 LEU 22 HB2 0.01 0.10 0.20 -0.04 1.64 1.91 2dyrY1 LEU 22 HB3 0.20 0.10 0.17 -0.04 1.64 2.07 2dyrY1 LEU 22 HG 0.12 -0.02 -0.10 -0.04 1.64 1.59 2dyrY1 LEU 22 HD13 0.05 -0.01 0.05 -0.04 0.93 0.97 2dyrY1 LEU 22 HD23 0.31 -0.00 0.01 -0.04 0.89 1.17 2dyrY1 ALA 23 H 0.09 0.40 -0.32 -0.55 8.40 8.03 2dyrY1 ALA 23 HA 0.08 0.03 0.46 -0.75 4.34 4.15 2dyrY1 ALA 23 HB3 0.07 0.05 0.15 -0.04 1.41 1.63 2dyrY1 MET 24 H 0.04 0.52 -0.03 -0.55 8.47 8.46 2dyrY1 MET 24 HA 0.02 0.02 0.40 -0.75 4.52 4.21 2dyrY1 MET 24 HB2 -0.03 0.18 0.24 -0.04 2.15 2.50 2dyrY1 MET 24 HB3 -0.09 -0.04 -0.06 -0.04 2.03 1.79 2dyrY1 MET 24 HG2 0.03 0.15 0.06 -0.04 2.63 2.83 2dyrY1 MET 24 HG3 0.04 -0.03 0.04 -0.04 2.56 2.56 2dyrY1 MET 24 HE3 0.03 -0.01 -0.01 -0.04 2.10 2.07 2dyrY1 MET 25 H 0.01 0.69 -0.00 -0.55 8.47 8.62 2dyrY1 MET 25 HA 0.13 -0.01 0.53 -0.75 4.52 4.41 2dyrY1 MET 25 HB2 0.07 0.09 0.12 -0.04 2.15 2.39 2dyrY1 MET 25 HB3 0.22 -0.04 0.04 -0.04 2.03 2.20 2dyrY1 MET 25 HG2 -0.10 -0.05 0.04 -0.04 2.63 2.48 2dyrY1 MET 25 HG3 -0.07 0.20 0.10 -0.04 2.56 2.75 2dyrY1 MET 25 HE3 0.03 -0.00 -0.01 -0.04 2.10 2.08 2dyrY1 THR 26 H 0.10 0.50 -0.29 -0.55 8.28 8.04 2dyrY1 THR 26 HA 0.12 -0.00 0.48 -0.75 4.39 4.24 2dyrY1 THR 26 HB 0.08 0.22 0.28 -0.04 4.32 4.85 2dyrY1 THR 26 HG23 0.06 -0.02 -0.10 -0.04 1.22 1.12 2dyrY1 LEU 27 H 0.08 0.55 -0.07 -0.55 8.37 8.39 2dyrY1 LEU 27 HA 0.05 0.02 0.45 -0.75 4.35 4.12 2dyrY1 LEU 27 HB2 0.06 0.11 0.19 -0.04 1.64 1.97 2dyrY1 LEU 27 HB3 0.04 -0.04 0.03 -0.04 1.64 1.62 2dyrY1 LEU 27 HG 0.05 0.19 0.11 -0.04 1.64 1.95 2dyrY1 LEU 27 HD13 0.03 -0.02 -0.01 -0.04 0.93 0.88 2dyrY1 LEU 27 HD23 0.03 -0.02 0.01 -0.04 0.89 0.86 2dyrY1 PHE 28 H 0.17 0.67 -0.03 -0.55 8.34 8.59 2dyrY1 PHE 28 HA -0.12 0.02 0.43 -0.75 4.62 4.19 2dyrY1 PHE 28 HB2 -0.19 0.10 0.15 -0.04 3.15 3.18 2dyrY1 PHE 28 HB3 -0.29 -0.03 0.26 -0.04 3.06 2.96 2dyrY1 PHE 28 HD2 -0.98 -0.00 0.01 -0.04 7.28 6.26 2dyrY1 PHE 28 HE2 -0.38 -0.00 -0.02 -0.04 7.38 6.94 2dyrY1 PHE 28 HZ -0.19 0.00 -0.02 -0.04 7.32 7.07 2dyrY1 PHE 29 H 0.25 0.60 0.08 -0.55 8.34 8.73 2dyrY1 PHE 29 HA -0.13 0.02 0.45 -0.75 4.62 4.19 2dyrY1 PHE 29 HB2 0.03 0.14 0.13 -0.04 3.15 3.41 2dyrY1 PHE 29 HB3 0.00 -0.04 0.05 -0.04 3.06 3.03 2dyrY1 PHE 29 HD2 0.06 0.13 0.11 -0.04 7.28 7.54 2dyrY1 PHE 29 HE2 0.05 -0.02 0.02 -0.04 7.38 7.39 2dyrY1 PHE 29 HZ 0.09 -0.01 0.00 -0.04 7.32 7.36 2dyrY1 GLY 30 H 0.14 0.47 -0.32 -0.55 8.43 8.17 2dyrY1 GLY 30 HA2 0.15 -0.02 0.51 -0.51 4.01 4.14 2dyrY1 GLY 30 HA3 0.10 0.17 0.35 -0.51 4.01 4.13 2dyrY1 SER 31 H 0.01 0.68 -0.08 -0.55 8.46 8.52 2dyrY1 SER 31 HA 0.01 -0.02 0.46 -0.75 4.49 4.18 2dyrY1 SER 31 HB2 -0.05 -0.09 0.10 -0.04 3.95 3.87 2dyrY1 SER 31 HB3 -0.03 0.00 0.18 -0.04 3.93 4.04 2dyrY1 GLY 32 H -0.08 0.37 -0.21 -0.55 8.43 7.97 2dyrY1 GLY 32 HA2 -0.05 0.01 0.36 -0.51 4.01 3.82 2dyrY1 GLY 32 HA3 -0.06 0.04 0.32 -0.51 4.01 3.80 2dyrY1 PHE 33 H 0.25 0.48 -0.08 -0.55 8.34 8.43 2dyrY1 PHE 33 HA 0.11 0.02 0.43 -0.75 4.62 4.42 2dyrY1 PHE 33 HB2 0.10 0.03 0.16 -0.04 3.15 3.40 2dyrY1 PHE 33 HB3 0.10 0.07 0.15 -0.04 3.06 3.34 2dyrY1 PHE 33 HD2 0.08 0.01 -0.03 -0.04 7.28 7.30 2dyrY1 PHE 33 HE2 0.02 -0.02 0.00 -0.04 7.38 7.34 2dyrY1 PHE 33 HZ 0.13 -0.02 0.01 -0.04 7.32 7.40 2dyrY1 ALA 34 H 0.22 0.57 -0.19 -0.55 8.40 8.45 2dyrY1 ALA 34 HA 0.33 0.00 0.56 -0.75 4.34 4.48 2dyrY1 ALA 34 HB3 0.24 -0.00 0.09 -0.04 1.41 1.69 2dyrY1 ALA 35 H 0.09 0.55 -0.09 -0.55 8.40 8.41 2dyrY1 ALA 35 HA 0.12 -0.06 0.35 -0.75 4.34 3.99 2dyrY1 ALA 35 HB3 0.00 0.04 0.12 -0.04 1.41 1.54 2dyrY1 PRO 36 HA -0.10 0.01 0.44 -0.51 4.44 4.29 2dyrY1 PRO 36 HB2 -0.56 0.05 0.05 -0.04 2.28 1.78 2dyrY1 PRO 36 HB3 -0.27 -0.01 0.08 -0.04 2.02 1.77 2dyrY1 PRO 36 HG2 -0.19 0.06 0.08 -0.04 2.03 1.94 2dyrY1 PRO 36 HG3 -0.11 -0.02 0.07 -0.04 2.03 1.93 2dyrY1 PRO 36 HD2 -0.07 0.34 -0.21 -0.04 3.68 3.71 2dyrY1 PRO 36 HD3 -0.03 0.21 0.12 -0.04 3.65 3.91 2dyrY1 PHE 37 H -0.01 0.37 -0.15 -0.55 8.34 8.00 2dyrY1 PHE 37 HA -0.12 0.01 0.50 -0.75 4.62 4.26 2dyrY1 PHE 37 HB2 -0.10 0.19 0.22 -0.04 3.15 3.42 2dyrY1 PHE 37 HB3 -0.26 -0.05 0.08 -0.04 3.06 2.79 2dyrY1 PHE 37 HD2 -0.19 0.09 0.14 -0.04 7.28 7.28 2dyrY1 PHE 37 HE2 -0.65 0.03 0.04 -0.04 7.38 6.76 2dyrY1 PHE 37 HZ -0.19 -0.03 0.02 -0.04 7.32 7.08 2dyrY1 PHE 38 H 0.33 0.52 -0.09 -0.55 8.34 8.55 2dyrY1 PHE 38 HA 0.07 0.03 0.47 -0.75 4.62 4.43 2dyrY1 PHE 38 HB2 0.03 0.11 0.08 -0.04 3.15 3.33 2dyrY1 PHE 38 HB3 0.03 -0.03 0.04 -0.04 3.06 3.05 2dyrY1 PHE 38 HD2 0.06 0.16 -0.01 -0.04 7.28 7.45 2dyrY1 PHE 38 HE2 0.03 -0.01 -0.01 -0.04 7.38 7.35 2dyrY1 PHE 38 HZ 0.02 -0.01 -0.02 -0.04 7.32 7.26 2dyrY1 ILE 39 H 0.08 0.47 -0.17 -0.55 8.25 8.09 2dyrY1 ILE 39 HA 0.08 0.05 0.60 -0.75 4.18 4.15 2dyrY1 ILE 39 HB -0.01 0.08 0.16 -0.04 1.89 2.08 2dyrY1 ILE 39 HG12 -0.02 -0.04 0.02 -0.04 1.49 1.40 2dyrY1 ILE 39 HG13 0.04 0.17 0.04 -0.04 1.21 1.42 2dyrY1 ILE 39 HG23 0.02 -0.02 -0.04 -0.04 0.93 0.85 2dyrY1 ILE 39 HD13 -0.02 -0.02 -0.08 -0.04 0.88 0.71 2dyrY1 VAL 40 H -0.03 0.62 -0.05 -0.55 8.24 8.23 2dyrY1 VAL 40 HA -0.02 0.00 0.43 -0.75 4.13 3.79 2dyrY1 VAL 40 HB -0.08 0.16 0.25 -0.04 2.12 2.41 2dyrY1 VAL 40 HG13 -0.04 -0.02 -0.09 -0.04 0.97 0.78 2dyrY1 VAL 40 HG23 -0.12 0.02 0.07 -0.04 0.95 0.87 2dyrY1 ARG 41 H -0.02 0.51 -0.14 -0.55 8.46 8.27 2dyrY1 ARG 41 HA -0.02 0.00 0.40 -0.75 4.34 3.96 2dyrY1 ARG 41 HB2 -0.12 -0.00 0.10 -0.04 1.90 1.84 2dyrY1 ARG 41 HB3 -0.03 0.08 0.17 -0.04 1.80 1.99 2dyrY1 ARG 41 HG2 0.05 0.03 -0.31 -0.04 1.67 1.41 2dyrY1 ARG 41 HG3 -0.01 -0.04 0.01 -0.04 1.67 1.58 2dyrY1 ARG 41 HD2 -0.12 -0.02 -0.01 -0.04 3.22 3.03 2dyrY1 ARG 41 HD3 0.03 0.01 -0.01 -0.04 3.22 3.22 2dyrY1 HIS 42 H 0.15 0.43 -0.35 -0.55 8.41 8.10 2dyrY1 HIS 42 HA 0.02 -0.00 0.41 -0.75 4.63 4.31 2dyrY1 HIS 42 HB2 0.05 0.02 0.17 -0.04 3.26 3.46 2dyrY1 HIS 42 HB3 0.02 0.16 0.27 -0.04 3.20 3.61 2dyrY1 HIS 42 HD2 0.00 0.01 -0.09 -0.04 6.97 6.85 2dyrY1 HIS 42 HE1 0.01 -0.02 -0.02 -0.04 7.75 7.68 2dyrY1 GLN 43 H 0.07 0.58 -0.10 -0.55 8.47 8.47 2dyrY1 GLN 43 HA -0.13 0.01 0.42 -0.75 4.36 3.91 2dyrY1 GLN 43 HB2 0.00 0.10 0.16 -0.04 2.15 2.37 2dyrY1 GLN 43 HB3 -0.02 -0.03 0.02 -0.04 2.02 1.95 2dyrY1 GLN 43 HG2 0.11 0.08 0.05 -0.04 2.40 2.60 2dyrY1 GLN 43 HG3 0.02 -0.05 0.01 -0.04 2.39 2.33 2dyrY1 GLN 43 HE21 0.06 -0.02 -0.01 -0.04 6.97 6.96 2dyrY1 GLN 43 HE22 0.11 -0.01 -0.01 -0.04 7.69 7.74 2dyrY1 LEU 44 H -0.03 0.45 -0.25 -0.55 8.37 8.00 2dyrY1 LEU 44 HA -0.03 0.07 0.60 -0.75 4.35 4.23 2dyrY1 LEU 44 HB2 -0.02 0.10 0.14 -0.04 1.64 1.81 2dyrY1 LEU 44 HB3 -0.02 -0.08 0.08 -0.04 1.64 1.58 2dyrY1 LEU 44 HG -0.02 0.26 0.08 -0.04 1.64 1.92 2dyrY1 LEU 44 HD13 -0.02 -0.04 -0.04 -0.04 0.93 0.79 2dyrY1 LEU 44 HD23 -0.02 -0.02 -0.00 -0.04 0.89 0.81 2dyrY1 LEU 45 H -0.06 0.45 -0.22 -0.55 8.37 7.99 2dyrY1 LEU 45 HA -0.03 0.08 0.59 -0.75 4.35 4.23 2dyrY1 LEU 45 HB2 -0.04 0.09 0.09 -0.04 1.64 1.75 2dyrY1 LEU 45 HB3 -0.02 -0.07 0.17 -0.04 1.64 1.67 2dyrY1 LEU 45 HG -0.00 0.22 0.05 -0.04 1.64 1.87 2dyrY1 LEU 45 HD13 0.03 -0.03 -0.02 -0.04 0.93 0.86 2dyrY1 LEU 45 HD23 -0.01 -0.02 -0.07 -0.04 0.89 0.75 2dyrY1 LYS 46 H -0.11 0.20 -0.50 -0.55 8.42 7.46 2dyrY1 LYS 46 HA -0.09 0.10 0.81 -0.75 4.32 4.39 2dyrY1 LYS 46 HB2 -0.14 0.13 0.11 -0.04 1.87 1.94 2dyrY1 LYS 46 HB3 -0.09 -0.08 0.00 -0.04 1.79 1.58 2dyrY1 LYS 46 HG2 -0.20 -0.08 0.01 -0.04 1.46 1.15 2dyrY1 LYS 46 HG3 -0.43 0.19 -0.07 -0.04 1.46 1.12 2dyrY1 LYS 46 HD2 -0.67 -0.07 -0.08 -0.04 1.69 0.83 2dyrY1 LYS 46 HD3 -0.35 0.02 -0.07 -0.04 1.68 1.24 2dyrY1 LYS 46 HE2 -0.07 0.03 -0.01 -0.04 2.99 2.90 2dyrY1 LYS 46 HE3 -0.06 -0.04 -0.01 -0.04 2.99 2.84 2dyrY1 LYS 47 H -0.06 0.28 -0.10 -0.55 8.42 7.99 2dyrY1 LYS 47 HA -0.03 0.08 0.11 -0.75 4.32 3.73 2dyrY1 LYS 47 HB2 -0.03 0.29 0.15 -0.04 1.87 2.24 2dyrY1 LYS 47 HB3 -0.03 -0.04 -0.08 -0.04 1.79 1.60 2dyrY1 LYS 47 HG2 -0.02 -0.03 0.05 -0.04 1.46 1.41 2dyrY1 LYS 47 HG3 -0.02 0.00 0.07 -0.04 1.46 1.47 2dyrY1 LYS 47 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.63 2dyrY1 LYS 47 HD3 -0.01 -0.04 0.02 -0.04 1.68 1.60 2dyrY1 LYS 47 HE2 -0.01 0.11 0.06 -0.04 2.99 3.10 2dyrY1 LYS 47 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.92