============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 3 0.840 17.393 3.146 12.866 -99.200 -91.000 PHE 30 1.000 19.842 0.067 8.908 -99.200 -91.000 TYR 33 0.840 20.798 -5.633 3.953 -99.200 -91.000 TRP 43 1.040 26.664 2.689 1.827 -99.200 -91.000 TRP6 43 1.020 24.662 2.221 3.058 -99.200 -91.000 TYR 45 0.840 22.268 8.685 9.283 -99.200 -91.000 PHE 52 1.000 20.152 5.669 8.255 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jsvX7 MET 1 HA -0.10 -0.14 0.09 -0.75 4.52 3.62 2jsvX7 MET 1 HB2 -0.02 0.22 0.05 -0.04 2.15 2.36 2jsvX7 MET 1 HB3 -0.01 -0.01 0.08 -0.04 2.03 2.05 2jsvX7 MET 1 HG2 -0.04 -0.01 0.02 -0.04 2.63 2.56 2jsvX7 MET 1 HG3 -0.11 -0.10 0.05 -0.04 2.56 2.36 2jsvX7 MET 1 HE3 0.01 0.02 -0.04 -0.04 2.10 2.04 2jsvX7 GLN 2 H -0.30 0.26 0.10 -0.55 8.47 7.99 2jsvX7 GLN 2 HA -0.46 0.02 0.87 -0.75 4.36 4.04 2jsvX7 GLN 2 HB2 -0.17 0.01 0.00 -0.04 2.15 1.95 2jsvX7 GLN 2 HB3 -0.12 -0.01 0.08 -0.04 2.02 1.93 2jsvX7 GLN 2 HG2 -0.09 -0.02 0.02 -0.04 2.40 2.27 2jsvX7 GLN 2 HG3 -0.14 -0.04 -0.00 -0.04 2.39 2.16 2jsvX7 GLN 2 HE21 -0.07 -0.04 0.02 -0.04 6.97 6.84 2jsvX7 GLN 2 HE22 -0.08 0.00 0.04 -0.04 7.69 7.61 2jsvX7 TYR 3 H -0.06 0.32 0.36 -0.55 8.29 8.36 2jsvX7 TYR 3 HA -0.33 0.47 1.11 -0.75 4.56 5.06 2jsvX7 TYR 3 HB2 -0.27 -0.09 -0.06 -0.04 3.06 2.59 2jsvX7 TYR 3 HB3 -0.90 0.16 0.14 -0.04 2.98 2.34 2jsvX7 TYR 3 HD2 0.19 0.07 -0.02 -0.04 7.15 7.35 2jsvX7 TYR 3 HE2 0.17 -0.24 -0.14 -0.04 6.85 6.60 2jsvX7 LYS 4 H -0.38 0.26 0.37 -0.55 8.42 8.12 2jsvX7 LYS 4 HA -0.06 0.15 1.12 -0.75 4.32 4.78 2jsvX7 LYS 4 HB2 -0.18 -0.05 0.11 -0.04 1.87 1.71 2jsvX7 LYS 4 HB3 -0.11 0.05 0.05 -0.04 1.79 1.75 2jsvX7 LYS 4 HG2 -0.10 -0.04 -0.41 -0.04 1.46 0.87 2jsvX7 LYS 4 HG3 -0.09 -0.00 -0.05 -0.04 1.46 1.27 2jsvX7 LYS 4 HD2 -0.04 0.03 0.05 -0.04 1.69 1.69 2jsvX7 LYS 4 HD3 -0.01 0.01 0.16 -0.04 1.68 1.79 2jsvX7 LYS 4 HE2 -0.04 0.01 -0.08 -0.04 2.99 2.84 2jsvX7 LYS 4 HE3 -0.05 -0.01 -0.05 -0.04 2.99 2.85 2jsvX7 LEU 5 H -0.09 0.48 0.25 -0.55 8.37 8.47 2jsvX7 LEU 5 HA -0.23 0.49 1.14 -0.75 4.35 5.00 2jsvX7 LEU 5 HB2 0.05 -0.06 -0.06 -0.04 1.64 1.52 2jsvX7 LEU 5 HB3 -0.34 -0.05 -0.00 -0.04 1.64 1.20 2jsvX7 LEU 5 HG -0.04 -0.03 -0.05 -0.04 1.64 1.48 2jsvX7 LEU 5 HD13 -0.01 0.00 -0.07 -0.04 0.93 0.81 2jsvX7 LEU 5 HD23 -0.04 0.08 -0.03 -0.04 0.89 0.86 2jsvX7 ILE 6 H -0.17 0.27 0.30 -0.55 8.25 8.10 2jsvX7 ILE 6 HA -0.10 0.19 1.13 -0.75 4.18 4.64 2jsvX7 ILE 6 HB -0.12 -0.06 0.08 -0.04 1.89 1.75 2jsvX7 ILE 6 HG12 -0.10 -0.01 -0.28 -0.04 1.49 1.07 2jsvX7 ILE 6 HG13 -0.08 -0.02 -0.08 -0.04 1.21 0.98 2jsvX7 ILE 6 HG23 -0.08 0.01 -0.18 -0.04 0.93 0.64 2jsvX7 ILE 6 HD13 -0.05 0.02 0.04 -0.04 0.88 0.85 2jsvX7 LEU 7 H -0.06 1.07 0.50 -0.55 8.37 9.34 2jsvX7 LEU 7 HA -0.09 0.16 1.07 -0.75 4.35 4.74 2jsvX7 LEU 7 HB2 0.05 -0.05 0.20 -0.04 1.64 1.80 2jsvX7 LEU 7 HB3 0.04 0.08 -0.08 -0.04 1.64 1.65 2jsvX7 LEU 7 HG 0.31 0.01 -0.16 -0.04 1.64 1.76 2jsvX7 LEU 7 HD13 0.06 0.03 -0.02 -0.04 0.93 0.95 2jsvX7 LEU 7 HD23 -0.19 0.05 -0.54 -0.04 0.89 0.17 2jsvX7 ASN 8 H -0.08 0.31 0.30 -0.55 8.53 8.51 2jsvX7 ASN 8 HA -0.03 0.16 0.96 -0.75 4.76 5.10 2jsvX7 ASN 8 HB2 -0.07 -0.02 -0.11 -0.04 2.88 2.64 2jsvX7 ASN 8 HB3 -0.07 -0.09 0.17 -0.04 2.79 2.76 2jsvX7 ASN 8 HD21 -0.03 0.04 0.05 -0.04 7.03 7.06 2jsvX7 ASN 8 HD22 -0.04 -0.04 0.06 -0.04 7.74 7.68 2jsvX7 GLY 9 H -0.03 0.20 0.23 -0.55 8.43 8.28 2jsvX7 GLY 9 HA2 -0.03 0.02 0.39 -0.51 4.01 3.88 2jsvX7 GLY 9 HA3 -0.02 0.18 0.95 -0.51 4.01 4.61 2jsvX7 LYS 10 H -0.01 0.14 0.19 -0.55 8.42 8.19 2jsvX7 LYS 10 HA -0.01 0.13 0.53 -0.75 4.32 4.22 2jsvX7 LYS 10 HB2 -0.00 -0.12 0.19 -0.04 1.87 1.90 2jsvX7 LYS 10 HB3 -0.00 0.05 0.07 -0.04 1.79 1.87 2jsvX7 LYS 10 HG2 -0.00 -0.02 0.19 -0.04 1.46 1.59 2jsvX7 LYS 10 HG3 -0.00 0.04 0.09 -0.04 1.46 1.54 2jsvX7 LYS 10 HD2 -0.01 0.03 0.03 -0.04 1.69 1.71 2jsvX7 LYS 10 HD3 -0.01 -0.08 -0.12 -0.04 1.68 1.42 2jsvX7 LYS 10 HE2 -0.01 -0.01 0.08 -0.04 2.99 3.01 2jsvX7 LYS 10 HE3 -0.01 -0.00 0.03 -0.04 2.99 2.97 2jsvX7 THR 11 H -0.00 0.08 0.05 -0.55 8.28 7.87 2jsvX7 THR 11 HA -0.00 0.26 0.78 -0.75 4.39 4.67 2jsvX7 THR 11 HB 0.00 -0.03 0.04 -0.04 4.32 4.30 2jsvX7 THR 11 HG23 0.00 0.01 0.12 -0.04 1.22 1.31 2jsvX7 LEU 12 H -0.00 0.04 -0.39 -0.55 8.37 7.46 2jsvX7 LEU 12 HA 0.01 0.20 0.85 -0.75 4.35 4.66 2jsvX7 LEU 12 HB2 0.01 -0.08 -0.07 -0.04 1.64 1.47 2jsvX7 LEU 12 HB3 0.01 0.08 0.10 -0.04 1.64 1.79 2jsvX7 LEU 12 HG 0.03 0.07 -0.07 -0.04 1.64 1.63 2jsvX7 LEU 12 HD13 0.04 0.02 -0.42 -0.04 0.93 0.53 2jsvX7 LEU 12 HD23 0.02 0.01 -0.03 -0.04 0.89 0.85 2jsvX7 LYS 13 H 0.01 0.25 0.00 -0.55 8.42 8.13 2jsvX7 LYS 13 HA -0.00 0.33 0.71 -0.75 4.32 4.60 2jsvX7 LYS 13 HB2 -0.01 -0.01 -0.13 -0.04 1.87 1.68 2jsvX7 LYS 13 HB3 0.00 -0.04 -0.02 -0.04 1.79 1.69 2jsvX7 LYS 13 HG2 -0.00 0.15 0.08 -0.04 1.46 1.64 2jsvX7 LYS 13 HG3 -0.01 -0.06 -0.01 -0.04 1.46 1.35 2jsvX7 LYS 13 HD2 0.00 -0.03 -0.10 -0.04 1.69 1.53 2jsvX7 LYS 13 HD3 0.01 -0.01 -0.37 -0.04 1.68 1.26 2jsvX7 LYS 13 HE2 0.00 -0.02 -0.10 -0.04 2.99 2.83 2jsvX7 LYS 13 HE3 0.01 -0.11 -0.26 -0.04 2.99 2.59 2jsvX7 GLY 14 H 0.01 0.74 0.35 -0.55 8.43 8.98 2jsvX7 GLY 14 HA2 0.05 0.09 0.64 -0.51 4.01 4.28 2jsvX7 GLY 14 HA3 0.10 0.05 0.27 -0.51 4.01 3.92 2jsvX7 GLU 15 H 0.05 0.24 0.20 -0.55 8.60 8.55 2jsvX7 GLU 15 HA -0.04 0.19 1.13 -0.75 4.29 4.82 2jsvX7 GLU 15 HB2 -0.01 0.00 -0.02 -0.04 2.09 2.02 2jsvX7 GLU 15 HB3 0.01 -0.02 0.11 -0.04 1.99 2.05 2jsvX7 GLU 15 HG2 -0.00 -0.02 -0.22 -0.04 2.34 2.05 2jsvX7 GLU 15 HG3 -0.04 0.08 0.12 -0.04 2.34 2.46 2jsvX7 THR 16 H -0.08 0.73 0.42 -0.55 8.28 8.81 2jsvX7 THR 16 HA 0.06 0.15 0.87 -0.75 4.39 4.72 2jsvX7 THR 16 HB -0.33 0.01 -0.01 -0.04 4.32 3.95 2jsvX7 THR 16 HG23 0.17 -0.05 -0.14 -0.04 1.22 1.16 2jsvX7 THR 17 H 0.08 0.25 0.19 -0.55 8.28 8.26 2jsvX7 THR 17 HA 0.09 0.13 0.95 -0.75 4.39 4.81 2jsvX7 THR 17 HB 0.02 0.03 -0.11 -0.04 4.32 4.22 2jsvX7 THR 17 HG23 0.04 -0.01 0.05 -0.04 1.22 1.26 2jsvX7 THR 18 H 0.22 0.49 0.31 -0.55 8.28 8.75 2jsvX7 THR 18 HA 0.10 0.13 0.81 -0.75 4.39 4.68 2jsvX7 THR 18 HB 0.10 -0.02 -0.07 -0.04 4.32 4.29 2jsvX7 THR 18 HG23 -0.01 0.02 0.04 -0.04 1.22 1.23 2jsvX7 GLU 19 H 0.09 0.21 0.19 -0.55 8.60 8.54 2jsvX7 GLU 19 HA 0.15 0.17 1.05 -0.75 4.29 4.90 2jsvX7 GLU 19 HB2 0.05 -0.03 -0.02 -0.04 2.09 2.04 2jsvX7 GLU 19 HB3 0.05 0.00 -0.00 -0.04 1.99 2.00 2jsvX7 GLU 19 HG2 -0.01 0.11 -0.01 -0.04 2.34 2.39 2jsvX7 GLU 19 HG3 -0.02 -0.00 0.01 -0.04 2.34 2.28 2jsvX7 ALA 20 H 0.32 0.45 0.19 -0.55 8.40 8.81 2jsvX7 ALA 20 HA 0.12 0.18 0.80 -0.75 4.34 4.68 2jsvX7 ALA 20 HB3 0.20 0.01 -0.01 -0.04 1.41 1.56 2jsvX7 VAL 21 H 0.11 0.10 0.18 -0.55 8.24 8.08 2jsvX7 VAL 21 HA 0.08 0.15 0.52 -0.75 4.13 4.12 2jsvX7 VAL 21 HB 0.07 -0.10 0.17 -0.04 2.12 2.22 2jsvX7 VAL 21 HG13 0.05 0.00 -0.04 -0.04 0.97 0.95 2jsvX7 VAL 21 HG23 0.04 0.01 0.05 -0.04 0.95 1.02 2jsvX7 ASP 22 H 0.19 0.04 0.06 -0.55 8.40 8.14 2jsvX7 ASP 22 HA 0.28 0.32 0.58 -0.75 4.63 5.06 2jsvX7 ASP 22 HB2 0.15 -0.05 0.18 -0.04 2.71 2.95 2jsvX7 ASP 22 HB3 0.11 0.22 -0.17 -0.04 2.70 2.82 2jsvX7 ALA 23 H 0.35 0.28 0.15 -0.55 8.40 8.64 2jsvX7 ALA 23 HA -0.12 0.15 0.48 -0.75 4.34 4.09 2jsvX7 ALA 23 HB3 0.59 0.06 0.04 -0.04 1.41 2.07 2jsvX7 ALA 24 H 0.11 0.12 -0.09 -0.55 8.40 7.99 2jsvX7 ALA 24 HA -0.03 0.12 0.34 -0.75 4.34 4.02 2jsvX7 ALA 24 HB3 0.01 0.03 0.04 -0.04 1.41 1.45 2jsvX7 THR 25 H 0.03 0.03 -0.46 -0.55 8.28 7.34 2jsvX7 THR 25 HA -0.03 0.16 0.52 -0.75 4.39 4.30 2jsvX7 THR 25 HB -0.01 0.07 0.02 -0.04 4.32 4.35 2jsvX7 THR 25 HG23 0.02 0.00 -0.01 -0.04 1.22 1.19 2jsvX7 ALA 26 H -0.09 0.40 -0.00 -0.55 8.40 8.16 2jsvX7 ALA 26 HA -0.31 0.07 0.41 -0.75 4.34 3.76 2jsvX7 ALA 26 HB3 -0.67 0.05 0.02 -0.04 1.41 0.77 2jsvX7 GLU 27 H 0.00 1.12 -0.05 -0.55 8.60 9.13 2jsvX7 GLU 27 HA 0.29 -0.01 0.33 -0.75 4.29 4.15 2jsvX7 GLU 27 HB2 0.04 -0.07 -0.00 -0.04 2.09 2.02 2jsvX7 GLU 27 HB3 -0.04 0.06 0.07 -0.04 1.99 2.03 2jsvX7 GLU 27 HG2 -0.14 0.02 -0.31 -0.04 2.34 1.87 2jsvX7 GLU 27 HG3 -0.16 -0.04 -0.02 -0.04 2.34 2.08 2jsvX7 LYS 28 H -0.06 0.31 -0.46 -0.55 8.42 7.66 2jsvX7 LYS 28 HA -0.08 0.04 0.40 -0.75 4.32 3.92 2jsvX7 LYS 28 HB2 -0.06 0.17 0.15 -0.04 1.87 2.09 2jsvX7 LYS 28 HB3 -0.06 -0.01 -0.05 -0.04 1.79 1.64 2jsvX7 LYS 28 HG2 -0.05 -0.01 0.03 -0.04 1.46 1.39 2jsvX7 LYS 28 HG3 -0.07 -0.03 0.04 -0.04 1.46 1.36 2jsvX7 LYS 28 HD2 -0.07 -0.10 0.01 -0.04 1.69 1.49 2jsvX7 LYS 28 HD3 -0.06 0.06 0.07 -0.04 1.68 1.71 2jsvX7 LYS 28 HE2 -0.10 -0.01 -0.06 -0.04 2.99 2.78 2jsvX7 LYS 28 HE3 -0.10 -0.03 -0.04 -0.04 2.99 2.78 2jsvX7 VAL 29 H -0.14 0.28 -0.30 -0.55 8.24 7.53 2jsvX7 VAL 29 HA -0.08 0.05 0.44 -0.75 4.13 3.79 2jsvX7 VAL 29 HB -0.45 0.10 0.14 -0.04 2.12 1.86 2jsvX7 VAL 29 HG13 -0.16 -0.01 -0.08 -0.04 0.97 0.68 2jsvX7 VAL 29 HG23 -0.12 -0.02 0.02 -0.04 0.95 0.78 2jsvX7 PHE 30 H -0.13 0.70 -0.11 -0.55 8.34 8.26 2jsvX7 PHE 30 HA 0.19 0.04 0.39 -0.75 4.62 4.48 2jsvX7 PHE 30 HB2 0.07 0.08 0.10 -0.04 3.15 3.36 2jsvX7 PHE 30 HB3 0.27 -0.02 -0.08 -0.04 3.06 3.19 2jsvX7 PHE 30 HD2 0.13 -0.05 -0.29 -0.04 7.28 7.03 2jsvX7 PHE 30 HE2 -0.25 -0.05 -0.19 -0.04 7.38 6.85 2jsvX7 PHE 30 HZ 0.16 0.15 -0.15 -0.04 7.32 7.44 2jsvX7 LYS 31 H -0.00 0.60 -0.17 -0.55 8.42 8.30 2jsvX7 LYS 31 HA -0.38 0.00 0.34 -0.75 4.32 3.52 2jsvX7 LYS 31 HB2 -0.12 0.13 0.05 -0.04 1.87 1.88 2jsvX7 LYS 31 HB3 -0.26 -0.05 0.04 -0.04 1.79 1.48 2jsvX7 LYS 31 HG2 -0.31 -0.03 0.12 -0.04 1.46 1.20 2jsvX7 LYS 31 HG3 -0.18 0.00 -0.01 -0.04 1.46 1.23 2jsvX7 LYS 31 HD2 -0.37 -0.04 -0.06 -0.04 1.69 1.18 2jsvX7 LYS 31 HD3 -0.31 -0.01 -0.03 -0.04 1.68 1.29 2jsvX7 LYS 31 HE2 -1.39 -0.02 -0.04 -0.04 2.99 1.50 2jsvX7 LYS 31 HE3 -0.93 -0.02 -0.05 -0.04 2.99 1.95 2jsvX7 GLN 32 H 0.03 0.30 -0.66 -0.55 8.47 7.60 2jsvX7 GLN 32 HA 0.03 0.01 0.40 -0.75 4.36 4.05 2jsvX7 GLN 32 HB2 -0.01 -0.02 0.08 -0.04 2.15 2.17 2jsvX7 GLN 32 HB3 0.02 0.30 0.15 -0.04 2.02 2.45 2jsvX7 GLN 32 HG2 0.00 0.04 -0.28 -0.04 2.40 2.13 2jsvX7 GLN 32 HG3 -0.00 -0.10 0.01 -0.04 2.39 2.25 2jsvX7 GLN 32 HE21 -0.03 -0.01 -0.03 -0.04 6.97 6.86 2jsvX7 GLN 32 HE22 -0.02 -0.02 -0.02 -0.04 7.69 7.59 2jsvX7 TYR 33 H 0.29 0.38 -0.39 -0.55 8.29 8.01 2jsvX7 TYR 33 HA 0.11 0.02 0.33 -0.75 4.56 4.27 2jsvX7 TYR 33 HB2 0.26 0.02 0.17 -0.04 3.06 3.47 2jsvX7 TYR 33 HB3 0.35 0.01 0.01 -0.04 2.98 3.31 2jsvX7 TYR 33 HD2 0.15 0.02 -0.19 -0.04 7.15 7.09 2jsvX7 TYR 33 HE2 0.08 -0.01 -0.12 -0.04 6.85 6.76 2jsvX7 ALA 34 H 0.47 0.34 -0.24 -0.55 8.40 8.42 2jsvX7 ALA 34 HA 0.34 0.07 0.33 -0.75 4.34 4.33 2jsvX7 ALA 34 HB3 0.59 0.04 0.01 -0.04 1.41 2.00 2jsvX7 ASN 35 H 0.15 0.36 -0.22 -0.55 8.53 8.28 2jsvX7 ASN 35 HA 0.08 0.04 0.39 -0.75 4.76 4.51 2jsvX7 ASN 35 HB2 0.04 0.05 0.13 -0.04 2.88 3.06 2jsvX7 ASN 35 HB3 0.03 -0.04 0.00 -0.04 2.79 2.74 2jsvX7 ASN 35 HD21 0.00 -0.03 -0.04 -0.04 7.03 6.92 2jsvX7 ASN 35 HD22 -0.01 -0.04 -0.04 -0.04 7.74 7.61 2jsvX7 ASP 36 H 0.04 0.90 -0.11 -0.55 8.40 8.68 2jsvX7 ASP 36 HA -0.02 -0.02 0.43 -0.75 4.63 4.27 2jsvX7 ASP 36 HB2 -0.05 0.06 0.07 -0.04 2.71 2.75 2jsvX7 ASP 36 HB3 -0.17 0.03 0.03 -0.04 2.70 2.55 2jsvX7 ASN 37 H 0.03 0.40 -0.55 -0.55 8.53 7.87 2jsvX7 ASN 37 HA -0.01 0.11 0.75 -0.75 4.76 4.86 2jsvX7 ASN 37 HB2 0.12 0.11 0.11 -0.04 2.88 3.18 2jsvX7 ASN 37 HB3 0.06 -0.08 0.07 -0.04 2.79 2.81 2jsvX7 ASN 37 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 2jsvX7 ASN 37 HD22 -0.12 -0.05 -0.08 -0.04 7.74 7.45 2jsvX7 GLY 38 H 0.03 0.26 -0.48 -0.55 8.43 7.69 2jsvX7 GLY 38 HA2 0.05 0.03 0.28 -0.51 4.01 3.87 2jsvX7 GLY 38 HA3 0.03 -0.08 0.31 -0.51 4.01 3.76 2jsvX7 VAL 39 H 0.11 0.64 -0.21 -0.55 8.24 8.23 2jsvX7 VAL 39 HA 0.05 0.05 0.88 -0.75 4.13 4.36 2jsvX7 VAL 39 HB 0.16 -0.11 0.13 -0.04 2.12 2.26 2jsvX7 VAL 39 HG13 -0.01 -0.06 -0.21 -0.04 0.97 0.65 2jsvX7 VAL 39 HG23 0.09 -0.01 0.02 -0.04 0.95 1.00 2jsvX7 ASP 40 H 0.03 0.20 0.11 -0.55 8.40 8.19 2jsvX7 ASP 40 HA 0.08 0.17 0.88 -0.75 4.63 5.01 2jsvX7 ASP 40 HB2 0.05 0.05 -0.09 -0.04 2.71 2.69 2jsvX7 ASP 40 HB3 0.03 -0.01 0.14 -0.04 2.70 2.81 2jsvX7 GLY 41 H 0.04 0.25 -0.06 -0.55 8.43 8.12 2jsvX7 GLY 41 HA2 -0.02 0.06 0.50 -0.51 4.01 4.04 2jsvX7 GLY 41 HA3 -0.08 -0.03 -0.09 -0.51 4.01 3.30 2jsvX7 GLU 42 H -0.11 0.63 0.21 -0.55 8.60 8.79 2jsvX7 GLU 42 HA 0.04 0.15 0.91 -0.75 4.29 4.64 2jsvX7 GLU 42 HB2 -0.05 0.02 0.20 -0.04 2.09 2.22 2jsvX7 GLU 42 HB3 0.01 0.04 0.05 -0.04 1.99 2.05 2jsvX7 GLU 42 HG2 0.02 0.03 0.01 -0.04 2.34 2.36 2jsvX7 GLU 42 HG3 -0.01 -0.04 -0.02 -0.04 2.34 2.23 2jsvX7 TRP 43 H 0.21 0.18 0.22 -0.55 7.97 8.02 2jsvX7 TRP 43 HA 0.03 0.25 1.03 -0.75 4.62 5.17 2jsvX7 TRP 43 HB2 0.02 -0.01 0.09 -0.04 3.23 3.28 2jsvX7 TRP 43 HB3 0.02 0.02 -0.07 -0.04 3.23 3.16 2jsvX7 TRP 43 HD1 0.03 0.02 -0.14 -0.04 7.22 7.09 2jsvX7 TRP 43 HE1 0.06 0.04 -0.10 -0.04 10.20 10.16 2jsvX7 TRP 43 HE3 0.05 0.09 0.09 -0.04 7.59 7.78 2jsvX7 TRP 43 HZ2 0.13 -0.03 -0.09 -0.04 7.44 7.41 2jsvX7 TRP 43 HZ3 0.10 -0.06 -0.19 -0.04 7.13 6.93 2jsvX7 TRP 43 HH2 0.11 0.01 -0.21 -0.04 7.19 7.06 2jsvX7 THR 44 H 0.43 0.33 0.29 -0.55 8.28 8.79 2jsvX7 THR 44 HA 0.19 0.18 0.84 -0.75 4.39 4.85 2jsvX7 THR 44 HB 0.10 0.03 0.08 -0.04 4.32 4.48 2jsvX7 THR 44 HG23 0.02 0.07 -0.15 -0.04 1.22 1.12 2jsvX7 TYR 45 H 0.20 0.24 0.16 -0.55 8.29 8.34 2jsvX7 TYR 45 HA 0.13 0.13 0.67 -0.75 4.56 4.73 2jsvX7 TYR 45 HB2 -0.20 0.10 -0.23 -0.04 3.06 2.69 2jsvX7 TYR 45 HB3 -0.07 -0.01 -0.00 -0.04 2.98 2.85 2jsvX7 TYR 45 HD2 -0.53 -0.01 -0.34 -0.04 7.15 6.23 2jsvX7 TYR 45 HE2 -0.35 -0.05 -0.19 -0.04 6.85 6.23 2jsvX7 ASP 46 H -0.04 0.29 -0.02 -0.55 8.40 8.08 2jsvX7 ASP 46 HA 0.14 0.19 1.02 -0.75 4.63 5.24 2jsvX7 ASP 46 HB2 0.00 -0.06 0.17 -0.04 2.71 2.78 2jsvX7 ASP 46 HB3 0.03 -0.15 0.09 -0.04 2.70 2.64 2jsvX7 ASP 47 H 0.24 0.26 0.15 -0.55 8.40 8.50 2jsvX7 ASP 47 HA 0.35 0.14 0.53 -0.75 4.63 4.90 2jsvX7 ASP 47 HB2 0.34 0.02 0.07 -0.04 2.71 3.10 2jsvX7 ASP 47 HB3 0.19 0.00 0.13 -0.04 2.70 2.98 2jsvX7 ALA 48 H 0.09 0.01 -0.01 -0.55 8.40 7.95 2jsvX7 ALA 48 HA 0.04 0.19 0.56 -0.75 4.34 4.38 2jsvX7 ALA 48 HB3 0.03 0.02 0.07 -0.04 1.41 1.49 2jsvX7 THR 49 H 0.02 -0.11 -0.24 -0.55 8.28 7.40 2jsvX7 THR 49 HA -0.05 0.29 0.81 -0.75 4.39 4.69 2jsvX7 THR 49 HB -0.07 -0.04 0.01 -0.04 4.32 4.18 2jsvX7 THR 49 HG23 -0.05 0.03 0.04 -0.04 1.22 1.19 2jsvX7 LYS 50 H 0.00 -0.03 -0.40 -0.55 8.42 7.44 2jsvX7 LYS 50 HA -0.00 0.03 0.36 -0.75 4.32 3.96 2jsvX7 LYS 50 HB2 -0.20 0.29 -0.06 -0.04 1.87 1.87 2jsvX7 LYS 50 HB3 -0.04 -0.12 0.02 -0.04 1.79 1.60 2jsvX7 LYS 50 HG2 -0.02 -0.01 -0.39 -0.04 1.46 1.00 2jsvX7 LYS 50 HG3 -0.04 0.05 -0.10 -0.04 1.46 1.33 2jsvX7 LYS 50 HD2 0.32 -0.17 0.05 -0.04 1.69 1.84 2jsvX7 LYS 50 HD3 0.15 -0.08 0.13 -0.04 1.68 1.84 2jsvX7 LYS 50 HE2 0.19 -0.17 0.16 -0.04 2.99 3.13 2jsvX7 LYS 50 HE3 0.08 0.09 0.10 -0.04 2.99 3.22 2jsvX7 THR 51 H -0.22 -0.06 -0.48 -0.55 8.28 6.98 2jsvX7 THR 51 HA -0.61 0.08 1.08 -0.75 4.39 4.19 2jsvX7 THR 51 HB -0.13 -0.13 0.06 -0.04 4.32 4.07 2jsvX7 THR 51 HG23 -0.16 0.02 -0.13 -0.04 1.22 0.91 2jsvX7 PHE 52 H -0.76 0.43 0.26 -0.55 8.34 7.72 2jsvX7 PHE 52 HA -0.03 0.10 0.93 -0.75 4.62 4.86 2jsvX7 PHE 52 HB2 -0.08 -0.00 0.05 -0.04 3.15 3.08 2jsvX7 PHE 52 HB3 0.29 0.17 0.12 -0.04 3.06 3.60 2jsvX7 PHE 52 HD2 -0.39 0.07 -0.38 -0.04 7.28 6.54 2jsvX7 PHE 52 HE2 -0.56 0.04 -0.14 -0.04 7.38 6.67 2jsvX7 PHE 52 HZ -0.08 -0.03 -0.10 -0.04 7.32 7.08 2jsvX7 THR 53 H 0.08 0.22 0.21 -0.55 8.28 8.23 2jsvX7 THR 53 HA -0.25 0.12 0.88 -0.75 4.39 4.39 2jsvX7 THR 53 HB -0.18 0.12 0.08 -0.04 4.32 4.29 2jsvX7 THR 53 HG23 -0.12 -0.04 -0.32 -0.04 1.22 0.71 2jsvX7 VAL 54 H -0.47 0.49 0.27 -0.55 8.24 7.98 2jsvX7 VAL 54 HA -0.71 0.42 1.12 -0.75 4.13 4.21 2jsvX7 VAL 54 HB -2.55 -0.02 -0.11 -0.04 2.12 -0.61 2jsvX7 VAL 54 HG13 -0.42 0.01 0.08 -0.04 0.97 0.59 2jsvX7 VAL 54 HG23 -0.45 0.01 -0.34 -0.04 0.95 0.13 2jsvX7 THR 55 H -0.26 0.42 0.23 -0.55 8.28 8.13 2jsvX7 THR 55 HA -0.13 0.15 0.89 -0.75 4.39 4.55 2jsvX7 THR 55 HB -0.09 -0.01 0.06 -0.04 4.32 4.24 2jsvX7 THR 55 HG23 -0.06 -0.01 -0.02 -0.04 1.22 1.09 2jsvX7 GLU 56 H -0.07 0.20 -0.05 -0.55 8.60 8.13 2jsvX7 GLU 56 HA -0.04 0.11 0.65 -0.75 4.29 4.25 2jsvX7 GLU 56 HB2 -0.02 -0.12 0.18 -0.04 2.09 2.09 2jsvX7 GLU 56 HB3 -0.02 0.32 0.26 -0.04 1.99 2.50 2jsvX7 GLU 56 HG2 -0.05 -0.04 -0.30 -0.04 2.34 1.91 2jsvX7 GLU 56 HG3 -0.05 -0.02 0.01 -0.04 2.34 2.24