============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 10 0.840 8.482 67.838 24.759 -99.200 -91.000 TYR 12 0.840 13.648 67.839 15.756 -99.200 -91.000 PHE 22 1.000 13.690 72.611 19.393 -99.200 -91.000 TRP 38 1.040 7.200 68.814 10.298 -99.200 -91.000 TRP6 38 1.020 9.395 68.467 11.107 -99.200 -91.000 TRP 39 1.040 4.251 76.030 13.914 -99.200 -91.000 TRP6 39 1.020 3.962 76.438 16.227 -99.200 -91.000 TYR 47 0.840 14.567 80.465 8.127 -99.200 -91.000 PHE 50 1.000 10.029 75.288 15.398 -99.200 -91.000 TYR 54 0.840 9.682 67.166 19.688 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2d1xB1 ASP 3 HA 0.00 0.01 0.22 -0.75 4.63 4.11 2d1xB1 ASP 3 HB2 -0.00 -0.03 0.07 -0.04 2.71 2.70 2d1xB1 ASP 3 HB3 0.00 0.02 -0.12 -0.04 2.70 2.57 2d1xB1 LEU 4 H -0.00 0.20 0.12 -0.55 8.37 8.14 2d1xB1 LEU 4 HA 0.01 0.15 0.74 -0.75 4.35 4.50 2d1xB1 LEU 4 HB2 -0.00 0.05 0.08 -0.04 1.64 1.72 2d1xB1 LEU 4 HB3 0.00 -0.03 0.13 -0.04 1.64 1.69 2d1xB1 LEU 4 HG 0.00 -0.01 -0.01 -0.04 1.64 1.58 2d1xB1 LEU 4 HD13 -0.00 0.00 0.00 -0.04 0.93 0.89 2d1xB1 LEU 4 HD23 0.01 0.02 -0.09 -0.04 0.89 0.79 2d1xB1 GLY 5 H -0.00 0.14 -0.22 -0.55 8.43 7.80 2d1xB1 GLY 5 HA2 -0.01 0.05 0.26 -0.51 4.01 3.80 2d1xB1 GLY 5 HA3 -0.00 0.02 0.33 -0.51 4.01 3.85 2d1xB1 ILE 6 H -0.03 0.15 0.19 -0.55 8.25 8.01 2d1xB1 ILE 6 HA -0.05 0.03 0.57 -0.75 4.18 3.98 2d1xB1 ILE 6 HB -0.11 0.04 0.18 -0.04 1.89 1.97 2d1xB1 ILE 6 HG12 -0.08 -0.00 0.02 -0.04 1.49 1.39 2d1xB1 ILE 6 HG13 -0.06 -0.08 0.10 -0.04 1.21 1.13 2d1xB1 ILE 6 HG23 -0.15 0.01 -0.09 -0.04 0.93 0.66 2d1xB1 ILE 6 HD13 -0.14 0.04 0.03 -0.04 0.88 0.77 2d1xB1 THR 7 H -0.03 0.09 0.21 -0.55 8.28 8.00 2d1xB1 THR 7 HA -0.01 0.34 1.16 -0.75 4.39 5.13 2d1xB1 THR 7 HB -0.02 0.03 0.16 -0.04 4.32 4.45 2d1xB1 THR 7 HG23 -0.01 0.01 -0.10 -0.04 1.22 1.09 2d1xB1 ALA 8 H -0.03 0.58 0.41 -0.55 8.40 8.82 2d1xB1 ALA 8 HA -0.00 0.11 0.72 -0.75 4.34 4.42 2d1xB1 ALA 8 HB3 0.08 -0.02 -0.27 -0.04 1.41 1.16 2d1xB1 VAL 9 H -0.06 0.51 0.25 -0.55 8.24 8.39 2d1xB1 VAL 9 HA -0.14 0.33 1.08 -0.75 4.13 4.64 2d1xB1 VAL 9 HB -0.10 0.04 0.01 -0.04 2.12 2.03 2d1xB1 VAL 9 HG13 -0.06 -0.00 -0.13 -0.04 0.97 0.74 2d1xB1 VAL 9 HG23 -0.08 0.03 0.03 -0.04 0.95 0.88 2d1xB1 ALA 10 H -0.27 0.77 0.18 -0.55 8.40 8.54 2d1xB1 ALA 10 HA -0.53 0.06 0.51 -0.75 4.34 3.63 2d1xB1 ALA 10 HB3 -0.58 0.01 -0.03 -0.04 1.41 0.77 2d1xB1 LEU 11 H -0.32 0.81 0.49 -0.55 8.37 8.80 2d1xB1 LEU 11 HA -0.34 0.07 0.75 -0.75 4.35 4.08 2d1xB1 LEU 11 HB2 -1.08 0.12 0.02 -0.04 1.64 0.67 2d1xB1 LEU 11 HB3 -1.15 -0.07 -0.00 -0.04 1.64 0.38 2d1xB1 LEU 11 HG -0.27 -0.04 -0.15 -0.04 1.64 1.15 2d1xB1 LEU 11 HD13 -0.21 0.01 -0.32 -0.04 0.93 0.37 2d1xB1 LEU 11 HD23 -0.21 -0.01 -0.06 -0.04 0.89 0.56 2d1xB1 TYR 12 H -0.10 0.27 0.15 -0.55 8.29 8.05 2d1xB1 TYR 12 HA 0.03 0.18 0.94 -0.75 4.56 4.95 2d1xB1 TYR 12 HB2 -0.20 0.06 -0.06 -0.04 3.06 2.82 2d1xB1 TYR 12 HB3 -0.07 -0.05 0.14 -0.04 2.98 2.95 2d1xB1 TYR 12 HD2 -0.58 0.01 -0.02 -0.04 7.15 6.51 2d1xB1 TYR 12 HE2 -0.20 0.10 -0.00 -0.04 6.85 6.71 2d1xB1 ASP 13 H 0.25 0.09 0.16 -0.55 8.40 8.36 2d1xB1 ASP 13 HA 0.27 0.20 0.63 -0.75 4.63 4.98 2d1xB1 ASP 13 HB2 0.14 -0.03 0.11 -0.04 2.71 2.88 2d1xB1 ASP 13 HB3 0.10 0.02 0.07 -0.04 2.70 2.85 2d1xB1 TYR 14 H 0.07 0.56 0.31 -0.55 8.29 8.69 2d1xB1 TYR 14 HA -0.01 0.08 0.65 -0.75 4.56 4.52 2d1xB1 TYR 14 HB2 -0.03 0.07 -0.21 -0.04 3.06 2.85 2d1xB1 TYR 14 HB3 -1.13 -0.02 0.02 -0.04 2.98 1.81 2d1xB1 TYR 14 HD2 -0.44 0.08 -0.04 -0.04 7.15 6.72 2d1xB1 TYR 14 HE2 -0.07 -0.03 -0.04 -0.04 6.85 6.66 2d1xB1 GLN 15 H -0.69 0.20 0.09 -0.55 8.47 7.53 2d1xB1 GLN 15 HA -0.27 0.10 0.95 -0.75 4.36 4.39 2d1xB1 GLN 15 HB2 -0.25 -0.03 0.09 -0.04 2.15 1.91 2d1xB1 GLN 15 HB3 -0.19 0.13 -0.07 -0.04 2.02 1.86 2d1xB1 GLN 15 HG2 -0.11 -0.06 -0.16 -0.04 2.40 2.03 2d1xB1 GLN 15 HG3 -0.09 0.01 -0.04 -0.04 2.39 2.23 2d1xB1 GLN 15 HE21 -0.03 -0.00 -0.02 -0.04 6.97 6.87 2d1xB1 GLN 15 HE22 -0.04 -0.02 -0.10 -0.04 7.69 7.49 2d1xB1 ALA 16 H -0.16 0.09 -0.06 -0.55 8.40 7.73 2d1xB1 ALA 16 HA 0.03 0.02 0.27 -0.75 4.34 3.90 2d1xB1 ALA 16 HB3 0.01 0.02 -0.24 -0.04 1.41 1.16 2d1xB1 ALA 17 H 0.06 0.07 0.19 -0.55 8.40 8.17 2d1xB1 ALA 17 HA -0.05 0.16 0.63 -0.75 4.34 4.33 2d1xB1 ALA 17 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 2d1xB1 GLY 18 H 0.01 0.05 -0.02 -0.55 8.43 7.93 2d1xB1 GLY 18 HA2 -0.01 0.25 0.65 -0.51 4.01 4.39 2d1xB1 GLY 18 HA3 -0.02 -0.03 0.30 -0.51 4.01 3.75 2d1xB1 ASP 19 H -0.00 0.17 0.16 -0.55 8.40 8.17 2d1xB1 ASP 19 HA 0.02 0.20 0.53 -0.75 4.63 4.63 2d1xB1 ASP 19 HB2 0.01 -0.04 0.10 -0.04 2.71 2.74 2d1xB1 ASP 19 HB3 0.02 0.07 0.10 -0.04 2.70 2.85 2d1xB1 ASP 20 H -0.01 -0.02 -0.16 -0.55 8.40 7.66 2d1xB1 ASP 20 HA 0.02 0.19 0.61 -0.75 4.63 4.70 2d1xB1 ASP 20 HB2 -0.04 0.02 0.12 -0.04 2.71 2.77 2d1xB1 ASP 20 HB3 -0.02 0.01 0.08 -0.04 2.70 2.73 2d1xB1 GLU 21 H 0.03 0.21 -0.53 -0.55 8.60 7.77 2d1xB1 GLU 21 HA 0.13 0.09 1.06 -0.75 4.29 4.81 2d1xB1 GLU 21 HB2 0.10 -0.21 0.11 -0.04 2.09 2.04 2d1xB1 GLU 21 HB3 0.28 0.15 0.11 -0.04 1.99 2.49 2d1xB1 GLU 21 HG2 0.26 0.17 -0.11 -0.04 2.34 2.61 2d1xB1 GLU 21 HG3 -0.02 -0.11 -0.25 -0.04 2.34 1.92 2d1xB1 ILE 22 H 0.23 0.54 0.15 -0.55 8.25 8.61 2d1xB1 ILE 22 HA 0.09 0.20 0.89 -0.75 4.18 4.60 2d1xB1 ILE 22 HB 0.12 0.07 -0.09 -0.04 1.89 1.95 2d1xB1 ILE 22 HG12 0.30 0.06 -0.39 -0.04 1.49 1.41 2d1xB1 ILE 22 HG13 0.21 -0.03 -0.42 -0.04 1.21 0.93 2d1xB1 ILE 22 HG23 0.10 -0.00 -0.54 -0.04 0.93 0.45 2d1xB1 ILE 22 HD13 0.14 0.02 -0.36 -0.04 0.88 0.63 2d1xB1 SER 23 H 0.05 0.18 0.14 -0.55 8.46 8.28 2d1xB1 SER 23 HA -0.14 0.27 0.89 -0.75 4.49 4.75 2d1xB1 SER 23 HB2 0.00 0.00 0.09 -0.04 3.95 4.01 2d1xB1 SER 23 HB3 -0.05 0.08 0.17 -0.04 3.93 4.09 2d1xB1 PHE 24 H -0.19 0.54 0.35 -0.55 8.34 8.48 2d1xB1 PHE 24 HA 0.03 0.04 0.40 -0.75 4.62 4.34 2d1xB1 PHE 24 HB2 -0.00 -0.01 0.05 -0.04 3.15 3.14 2d1xB1 PHE 24 HB3 -0.01 0.14 -0.09 -0.04 3.06 3.06 2d1xB1 PHE 24 HD2 -0.01 0.05 -0.46 -0.04 7.28 6.81 2d1xB1 PHE 24 HE2 -0.01 0.07 -0.22 -0.04 7.38 7.18 2d1xB1 PHE 24 HZ 0.07 -0.03 -0.18 -0.04 7.32 7.14 2d1xB1 ASP 25 H 0.21 0.14 0.14 -0.55 8.40 8.33 2d1xB1 ASP 25 HA 0.20 0.12 0.82 -0.75 4.63 5.01 2d1xB1 ASP 25 HB2 0.07 0.03 -0.01 -0.04 2.71 2.77 2d1xB1 ASP 25 HB3 0.08 0.06 0.09 -0.04 2.70 2.89 2d1xB1 PRO 26 HA -0.03 0.15 0.03 -0.51 4.44 4.07 2d1xB1 PRO 26 HB2 0.01 -0.03 -0.01 -0.04 2.28 2.21 2d1xB1 PRO 26 HB3 -0.02 0.18 0.00 -0.04 2.02 2.15 2d1xB1 PRO 26 HG2 0.06 0.02 0.04 -0.04 2.03 2.11 2d1xB1 PRO 26 HG3 0.10 -0.00 -0.13 -0.04 2.03 1.95 2d1xB1 PRO 26 HD2 0.07 0.09 0.13 -0.04 3.68 3.93 2d1xB1 PRO 26 HD3 0.13 0.05 0.05 -0.04 3.65 3.84 2d1xB1 ASP 27 H -0.10 0.75 0.26 -0.55 8.40 8.77 2d1xB1 ASP 27 HA -0.07 0.02 0.38 -0.75 4.63 4.20 2d1xB1 ASP 27 HB2 -0.02 0.27 0.22 -0.04 2.71 3.14 2d1xB1 ASP 27 HB3 -0.03 -0.07 0.14 -0.04 2.70 2.70 2d1xB1 ASP 28 H -0.06 0.44 -0.34 -0.55 8.40 7.90 2d1xB1 ASP 28 HA -0.03 0.06 0.53 -0.75 4.63 4.44 2d1xB1 ASP 28 HB2 -0.03 0.11 0.12 -0.04 2.71 2.87 2d1xB1 ASP 28 HB3 -0.02 0.03 0.03 -0.04 2.70 2.69 2d1xB1 ILE 29 H -0.04 0.09 0.24 -0.55 8.25 7.99 2d1xB1 ILE 29 HA -0.10 0.33 1.12 -0.75 4.18 4.78 2d1xB1 ILE 29 HB -0.03 -0.10 0.16 -0.04 1.89 1.88 2d1xB1 ILE 29 HG12 -0.03 -0.03 0.04 -0.04 1.49 1.43 2d1xB1 ILE 29 HG13 -0.03 -0.04 0.03 -0.04 1.21 1.13 2d1xB1 ILE 29 HG23 -0.03 0.02 -0.09 -0.04 0.93 0.78 2d1xB1 ILE 29 HD13 -0.05 0.03 -0.10 -0.04 0.88 0.72 2d1xB1 ILE 30 H -0.12 0.67 0.29 -0.55 8.25 8.53 2d1xB1 ILE 30 HA -0.07 0.33 0.96 -0.75 4.18 4.65 2d1xB1 ILE 30 HB -0.18 -0.09 -0.04 -0.04 1.89 1.54 2d1xB1 ILE 30 HG12 -0.81 -0.01 -0.31 -0.04 1.49 0.32 2d1xB1 ILE 30 HG13 -0.28 0.04 -0.34 -0.04 1.21 0.59 2d1xB1 ILE 30 HG23 -0.22 0.02 -0.32 -0.04 0.93 0.37 2d1xB1 ILE 30 HD13 -0.52 -0.04 -0.40 -0.04 0.88 -0.12 2d1xB1 THR 31 H 0.02 0.61 0.33 -0.55 8.28 8.69 2d1xB1 THR 31 HA 0.01 0.24 1.08 -0.75 4.39 4.96 2d1xB1 THR 31 HB 0.02 0.09 0.23 -0.04 4.32 4.61 2d1xB1 THR 31 HG23 0.00 0.00 -0.12 -0.04 1.22 1.06 2d1xB1 ASN 32 H 0.02 0.85 0.16 -0.55 8.53 9.02 2d1xB1 ASN 32 HA 0.03 -0.09 0.24 -0.75 4.76 4.18 2d1xB1 ASN 32 HB2 0.12 -0.00 -0.03 -0.04 2.88 2.93 2d1xB1 ASN 32 HB3 0.07 -0.03 0.09 -0.04 2.79 2.89 2d1xB1 ASN 32 HD21 0.02 0.58 0.13 -0.04 7.03 7.72 2d1xB1 ASN 32 HD22 0.02 -0.10 -0.13 -0.04 7.74 7.49 2d1xB1 ILE 33 H 0.02 0.55 -0.07 -0.55 8.25 8.19 2d1xB1 ILE 33 HA 0.13 0.31 0.64 -0.75 4.18 4.50 2d1xB1 ILE 33 HB -0.10 -0.07 -0.04 -0.04 1.89 1.64 2d1xB1 ILE 33 HG12 0.35 -0.01 -0.24 -0.04 1.49 1.55 2d1xB1 ILE 33 HG13 0.09 0.10 -0.31 -0.04 1.21 1.04 2d1xB1 ILE 33 HG23 -0.29 -0.04 -0.33 -0.04 0.93 0.22 2d1xB1 ILE 33 HD13 0.16 -0.03 -0.36 -0.04 0.88 0.61 2d1xB1 GLU 34 H 0.05 0.87 0.42 -0.55 8.60 9.40 2d1xB1 GLU 34 HA -0.07 0.12 0.85 -0.75 4.29 4.44 2d1xB1 GLU 34 HB2 0.06 -0.07 0.23 -0.04 2.09 2.27 2d1xB1 GLU 34 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2d1xB1 GLU 34 HG2 0.05 0.01 -0.08 -0.04 2.34 2.28 2d1xB1 GLU 34 HG3 0.12 0.21 -0.09 -0.04 2.34 2.54 2d1xB1 MET 35 H -0.21 0.22 0.03 -0.55 8.47 7.96 2d1xB1 MET 35 HA -0.23 0.14 0.72 -0.75 4.52 4.40 2d1xB1 MET 35 HB2 -0.22 0.00 0.17 -0.04 2.15 2.07 2d1xB1 MET 35 HB3 -0.09 0.05 0.10 -0.04 2.03 2.04 2d1xB1 MET 35 HG2 -2.74 0.04 -0.10 -0.04 2.63 -0.21 2d1xB1 MET 35 HG3 -0.82 -0.01 -0.13 -0.04 2.56 1.55 2d1xB1 MET 35 HE3 -0.27 0.01 -0.01 -0.04 2.10 1.78 2d1xB1 ILE 36 H 0.09 0.42 -0.13 -0.55 8.25 8.09 2d1xB1 ILE 36 HA 0.06 0.05 0.34 -0.75 4.18 3.87 2d1xB1 ILE 36 HB 0.06 -0.03 0.16 -0.04 1.89 2.04 2d1xB1 ILE 36 HG12 0.12 0.04 0.05 -0.04 1.49 1.65 2d1xB1 ILE 36 HG13 0.12 0.08 -0.24 -0.04 1.21 1.13 2d1xB1 ILE 36 HG23 0.05 0.00 -0.04 -0.04 0.93 0.91 2d1xB1 ILE 36 HD13 0.05 -0.02 -0.08 -0.04 0.88 0.79 2d1xB1 ASP 37 H 0.25 0.17 -0.93 -0.55 8.40 7.35 2d1xB1 ASP 37 HA 0.12 0.04 0.36 -0.75 4.63 4.40 2d1xB1 ASP 37 HB2 0.11 0.36 0.15 -0.04 2.71 3.30 2d1xB1 ASP 37 HB3 0.19 0.07 -0.05 -0.04 2.70 2.87 2d1xB1 ASP 38 H 0.10 0.17 0.13 -0.55 8.40 8.25 2d1xB1 ASP 38 HA 0.19 0.14 0.45 -0.75 4.63 4.66 2d1xB1 ASP 38 HB2 0.04 0.05 0.08 -0.04 2.71 2.83 2d1xB1 ASP 38 HB3 0.08 0.03 0.11 -0.04 2.70 2.87 2d1xB1 GLY 39 H 0.04 -0.02 -0.19 -0.55 8.43 7.71 2d1xB1 GLY 39 HA2 -0.29 0.18 0.79 -0.51 4.01 4.18 2d1xB1 GLY 39 HA3 -0.09 0.03 0.25 -0.51 4.01 3.69 2d1xB1 TRP 40 H 0.12 0.04 -0.15 -0.55 7.97 7.43 2d1xB1 TRP 40 HA -0.35 0.21 1.09 -0.75 4.62 4.82 2d1xB1 TRP 40 HB2 -0.08 -0.05 0.04 -0.04 3.23 3.10 2d1xB1 TRP 40 HB3 -0.14 0.09 -0.06 -0.04 3.23 3.08 2d1xB1 TRP 40 HD1 -0.09 -0.10 -0.19 -0.04 7.22 6.80 2d1xB1 TRP 40 HE1 -0.08 0.00 -0.09 -0.04 10.20 9.99 2d1xB1 TRP 40 HE3 -0.17 0.04 -0.22 -0.04 7.59 7.21 2d1xB1 TRP 40 HZ2 -0.06 0.01 -0.06 -0.04 7.44 7.28 2d1xB1 TRP 40 HZ3 -0.09 0.07 -0.27 -0.04 7.13 6.80 2d1xB1 TRP 40 HH2 0.02 0.00 -0.06 -0.04 7.19 7.11 2d1xB1 TRP 41 H -0.54 0.38 0.18 -0.55 7.97 7.44 2d1xB1 TRP 41 HA -0.16 0.11 0.96 -0.75 4.62 4.77 2d1xB1 TRP 41 HB2 -1.13 0.01 -0.09 -0.04 3.23 1.97 2d1xB1 TRP 41 HB3 -0.23 0.04 0.00 -0.04 3.23 3.00 2d1xB1 TRP 41 HD1 -0.09 0.06 -0.20 -0.04 7.22 6.96 2d1xB1 TRP 41 HE1 -0.04 0.03 -0.04 -0.04 10.20 10.11 2d1xB1 TRP 41 HE3 0.27 0.01 -0.18 -0.04 7.59 7.64 2d1xB1 TRP 41 HZ2 -0.01 -0.01 -0.03 -0.04 7.44 7.35 2d1xB1 TRP 41 HZ3 0.09 -0.02 -0.16 -0.04 7.13 7.00 2d1xB1 TRP 41 HH2 0.01 -0.03 -0.03 -0.04 7.19 7.11 2d1xB1 ARG 42 H 0.10 0.54 0.42 -0.55 8.46 8.97 2d1xB1 ARG 42 HA 0.08 0.38 0.98 -0.75 4.34 5.02 2d1xB1 ARG 42 HB2 0.02 -0.04 -0.12 -0.04 1.90 1.72 2d1xB1 ARG 42 HB3 0.05 -0.07 0.14 -0.04 1.80 1.88 2d1xB1 ARG 42 HG2 -0.48 0.02 -0.01 -0.04 1.67 1.16 2d1xB1 ARG 42 HG3 -0.31 0.02 -0.15 -0.04 1.67 1.19 2d1xB1 ARG 42 HD2 0.11 -0.04 -0.03 -0.04 3.22 3.21 2d1xB1 ARG 42 HD3 0.10 0.00 -0.05 -0.04 3.22 3.23 2d1xB1 GLY 43 H 0.03 0.54 0.35 -0.55 8.43 8.80 2d1xB1 GLY 43 HA2 0.19 0.22 0.34 -0.51 4.01 4.25 2d1xB1 GLY 43 HA3 0.27 0.06 0.31 -0.51 4.01 4.13 2d1xB1 VAL 44 H 0.13 0.66 0.22 -0.55 8.24 8.70 2d1xB1 VAL 44 HA 0.16 0.45 1.18 -0.75 4.13 5.16 2d1xB1 VAL 44 HB 0.10 -0.08 0.03 -0.04 2.12 2.12 2d1xB1 VAL 44 HG13 0.10 -0.00 -0.24 -0.04 0.97 0.78 2d1xB1 VAL 44 HG23 0.26 0.01 -0.17 -0.04 0.95 1.00 2d1xB1 CYS 45 H 0.09 0.72 0.24 -0.55 8.50 9.01 2d1xB1 CYS 45 HA 0.03 0.21 0.87 -0.75 4.58 4.93 2d1xB1 CYS 45 HB2 0.03 -0.02 -0.28 -0.04 2.97 2.66 2d1xB1 CYS 45 HB3 0.12 0.03 -0.00 -0.04 2.97 3.08 2d1xB1 LYS 46 H 0.04 0.21 0.18 -0.55 8.42 8.30 2d1xB1 LYS 46 HA 0.04 0.02 0.39 -0.75 4.32 4.01 2d1xB1 LYS 46 HB2 0.06 0.13 -0.10 -0.04 1.87 1.92 2d1xB1 LYS 46 HB3 0.04 0.01 0.25 -0.04 1.79 2.05 2d1xB1 LYS 46 HG2 0.03 0.01 0.11 -0.04 1.46 1.57 2d1xB1 LYS 46 HG3 0.04 -0.03 0.07 -0.04 1.46 1.50 2d1xB1 LYS 46 HD2 0.04 0.01 0.03 -0.04 1.69 1.73 2d1xB1 LYS 46 HD3 0.04 -0.01 0.03 -0.04 1.68 1.70 2d1xB1 LYS 46 HE2 0.10 -0.02 0.01 -0.04 2.99 3.05 2d1xB1 LYS 46 HE3 0.08 0.08 -0.05 -0.04 2.99 3.06 2d1xB1 GLY 47 H 0.05 0.06 -0.20 -0.55 8.43 7.79 2d1xB1 GLY 47 HA2 0.05 -0.02 0.28 -0.51 4.01 3.81 2d1xB1 GLY 47 HA3 0.04 0.10 0.47 -0.51 4.01 4.11 2d1xB1 ARG 48 H 0.08 0.54 -0.46 -0.55 8.46 8.06 2d1xB1 ARG 48 HA 0.10 0.16 0.90 -0.75 4.34 4.75 2d1xB1 ARG 48 HB2 0.09 0.06 0.10 -0.04 1.90 2.10 2d1xB1 ARG 48 HB3 0.09 0.03 0.06 -0.04 1.80 1.94 2d1xB1 ARG 48 HG2 0.06 0.16 0.01 -0.04 1.67 1.85 2d1xB1 ARG 48 HG3 0.06 -0.06 0.05 -0.04 1.67 1.68 2d1xB1 ARG 48 HD2 0.07 0.00 0.05 -0.04 3.22 3.30 2d1xB1 ARG 48 HD3 0.06 0.03 -0.24 -0.04 3.22 3.03 2d1xB1 TYR 49 H 0.20 0.21 0.19 -0.55 8.29 8.34 2d1xB1 TYR 49 HA 0.10 0.36 1.06 -0.75 4.56 5.33 2d1xB1 TYR 49 HB2 0.06 -0.02 -0.11 -0.04 3.06 2.95 2d1xB1 TYR 49 HB3 0.05 -0.03 0.10 -0.04 2.98 3.06 2d1xB1 TYR 49 HD2 0.06 -0.01 -0.17 -0.04 7.15 6.99 2d1xB1 TYR 49 HE2 0.06 0.00 -0.08 -0.04 6.85 6.80 2d1xB1 GLY 50 H -0.36 0.49 0.31 -0.55 8.43 8.33 2d1xB1 GLY 50 HA2 -0.25 0.02 0.36 -0.51 4.01 3.63 2d1xB1 GLY 50 HA3 -0.01 0.12 0.30 -0.51 4.01 3.90 2d1xB1 LEU 51 H 0.06 0.70 0.52 -0.55 8.37 9.09 2d1xB1 LEU 51 HA 0.13 0.34 0.96 -0.75 4.35 5.03 2d1xB1 LEU 51 HB2 0.07 -0.11 0.01 -0.04 1.64 1.57 2d1xB1 LEU 51 HB3 0.28 -0.01 0.02 -0.04 1.64 1.89 2d1xB1 LEU 51 HG -0.02 0.10 0.08 -0.04 1.64 1.75 2d1xB1 LEU 51 HD13 -0.18 -0.04 -0.05 -0.04 0.93 0.62 2d1xB1 LEU 51 HD23 0.03 0.00 -0.16 -0.04 0.89 0.72 2d1xB1 PHE 52 H -0.04 0.62 0.29 -0.55 8.34 8.66 2d1xB1 PHE 52 HA -0.06 0.10 0.57 -0.75 4.62 4.48 2d1xB1 PHE 52 HB2 0.03 0.04 -0.07 -0.04 3.15 3.11 2d1xB1 PHE 52 HB3 0.15 0.06 -0.34 -0.04 3.06 2.90 2d1xB1 PHE 52 HD2 0.10 0.14 -0.47 -0.04 7.28 7.02 2d1xB1 PHE 52 HE2 0.20 0.02 -0.48 -0.04 7.38 7.07 2d1xB1 PHE 52 HZ 0.42 0.00 -0.31 -0.04 7.32 7.40 2d1xB1 PRO 53 HA -1.33 0.20 0.63 -0.51 4.44 3.43 2d1xB1 PRO 53 HB2 -0.65 -0.05 0.10 -0.04 2.28 1.63 2d1xB1 PRO 53 HB3 -0.85 0.05 0.09 -0.04 2.02 1.28 2d1xB1 PRO 53 HG2 -1.73 0.07 0.05 -0.04 2.03 0.38 2d1xB1 PRO 53 HG3 -1.50 0.04 0.04 -0.04 2.03 0.57 2d1xB1 PRO 53 HD2 -0.88 0.13 0.12 -0.04 3.68 3.01 2d1xB1 PRO 53 HD3 -1.28 0.15 0.16 -0.04 3.65 2.64 2d1xB1 ALA 54 H -0.88 0.61 0.27 -0.55 8.40 7.85 2d1xB1 ALA 54 HA -1.09 0.05 0.31 -0.75 4.34 2.85 2d1xB1 ALA 54 HB3 -1.76 0.01 -0.07 -0.04 1.41 -0.46 2d1xB1 ASN 55 H -0.38 0.08 -0.20 -0.55 8.53 7.49 2d1xB1 ASN 55 HA -0.16 0.17 0.49 -0.75 4.76 4.51 2d1xB1 ASN 55 HB2 -0.03 0.02 0.12 -0.04 2.88 2.95 2d1xB1 ASN 55 HB3 -0.15 -0.01 0.09 -0.04 2.79 2.69 2d1xB1 ASN 55 HD21 0.17 -0.01 -0.07 -0.04 7.03 7.08 2d1xB1 ASN 55 HD22 0.01 0.01 -0.04 -0.04 7.74 7.68 2d1xB1 TYR 56 H 0.11 0.45 -0.57 -0.55 8.29 7.73 2d1xB1 TYR 56 HA 0.24 0.13 0.68 -0.75 4.56 4.86 2d1xB1 TYR 56 HB2 0.12 0.21 0.05 -0.04 3.06 3.39 2d1xB1 TYR 56 HB3 0.38 -0.05 0.01 -0.04 2.98 3.27 2d1xB1 TYR 56 HD2 0.18 -0.05 -0.27 -0.04 7.15 6.97 2d1xB1 TYR 56 HE2 0.08 0.11 -0.02 -0.04 6.85 6.97 2d1xB1 VAL 57 H 0.01 0.39 -0.21 -0.55 8.24 7.89 2d1xB1 VAL 57 HA -0.18 0.13 1.01 -0.75 4.13 4.34 2d1xB1 VAL 57 HB -0.10 -0.00 -0.25 -0.04 2.12 1.73 2d1xB1 VAL 57 HG13 -0.30 -0.00 -0.38 -0.04 0.97 0.25 2d1xB1 VAL 57 HG23 0.38 0.01 -0.29 -0.04 0.95 1.02 2d1xB1 GLU 58 H -0.07 0.56 0.23 -0.55 8.60 8.78 2d1xB1 GLU 58 HA 0.04 0.16 0.97 -0.75 4.29 4.71 2d1xB1 GLU 58 HB2 -0.07 -0.00 -0.04 -0.04 2.09 1.94 2d1xB1 GLU 58 HB3 -0.05 -0.02 0.12 -0.04 1.99 1.99 2d1xB1 GLU 58 HG2 0.01 0.23 -0.12 -0.04 2.34 2.41 2d1xB1 GLU 58 HG3 0.00 -0.03 0.06 -0.04 2.34 2.32 2d1xB1 LEU 59 H 0.14 0.13 0.11 -0.55 8.37 8.21 2d1xB1 LEU 59 HA 0.07 0.13 0.52 -0.75 4.35 4.32 2d1xB1 LEU 59 HB2 0.07 -0.03 0.12 -0.04 1.64 1.76 2d1xB1 LEU 59 HB3 0.02 -0.00 0.03 -0.04 1.64 1.65 2d1xB1 LEU 59 HG 0.32 0.01 0.03 -0.04 1.64 1.95 2d1xB1 LEU 59 HD13 0.03 -0.01 -0.00 -0.04 0.93 0.91 2d1xB1 LEU 59 HD23 -0.15 0.00 -0.09 -0.04 0.89 0.61 2d1xB1 ARG 60 H 0.00 0.59 0.19 -0.55 8.46 8.69 2d1xB1 ARG 60 HA -0.00 -0.00 0.51 -0.75 4.34 4.09 2d1xB1 ARG 60 HB2 -0.01 0.15 -0.25 -0.04 1.90 1.75 2d1xB1 ARG 60 HB3 -0.02 -0.06 -0.01 -0.04 1.80 1.66 2d1xB1 ARG 60 HG2 -0.02 0.09 -0.18 -0.04 1.67 1.52 2d1xB1 ARG 60 HG3 -0.01 -0.02 0.04 -0.04 1.67 1.64 2d1xB1 ARG 60 HD2 -0.03 -0.03 -0.06 -0.04 3.22 3.06 2d1xB1 ARG 60 HD3 -0.02 -0.02 -0.04 -0.04 3.22 3.10 2d1xB1 GLN 61 H -0.01 0.11 0.02 -0.55 8.47 8.05 2d1xB1 GLN 61 HA -0.01 0.22 0.66 -0.75 4.36 4.47 2d1xB1 GLN 61 HB2 -0.01 0.01 0.09 -0.04 2.15 2.20 2d1xB1 GLN 61 HB3 -0.01 0.05 0.09 -0.04 2.02 2.10 2d1xB1 GLN 61 HG2 -0.02 -0.02 -0.01 -0.04 2.40 2.31 2d1xB1 GLN 61 HG3 -0.02 0.03 0.01 -0.04 2.39 2.37 2d1xB1 GLN 61 HE21 -0.04 0.10 0.08 -0.04 6.97 7.08 2d1xB1 GLN 61 HE22 -0.02 -0.04 -0.11 -0.04 7.69 7.48