============================================================================= 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 3 0.900 14.680 3.464 9.063 -99.200 -91.000 HIS 4 0.900 6.763 -0.754 10.366 -99.200 -91.000 PHE 8 1.000 0.404 -8.588 4.935 -99.200 -91.000 TYR 30 0.840 -1.041 4.863 0.123 -99.200 -91.000 HIS 32 0.900 0.259 11.379 2.310 -99.200 -91.000 TRP 39 1.040 -7.783 12.176 -8.392 -99.200 -91.000 TRP6 39 1.020 -6.589 14.195 -8.131 -99.200 -91.000 TYR 43 0.840 0.702 1.785 -7.639 -99.200 -91.000 TYR 46 0.840 -12.512 5.354 -3.212 -99.200 -91.000 TYR 49 0.840 -8.484 1.927 3.636 -99.200 -91.000 PHE 66 1.000 3.832 -4.889 -5.425 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2jv8A11 MET 1 HA -0.07 -0.04 0.17 -0.75 4.52 3.83 2jv8A11 MET 1 HB2 -0.05 0.03 -0.07 -0.04 2.15 2.02 2jv8A11 MET 1 HB3 -0.22 -0.16 0.15 -0.04 2.03 1.76 2jv8A11 MET 1 HG2 -0.09 0.04 0.09 -0.04 2.63 2.62 2jv8A11 MET 1 HG3 -0.08 -0.02 0.08 -0.04 2.56 2.50 2jv8A11 MET 1 HE3 -0.01 0.00 0.04 -0.04 2.10 2.09 2jv8A11 THR 2 H -0.13 0.08 0.14 -0.55 8.28 7.82 2jv8A11 THR 2 HA -0.01 0.18 0.79 -0.75 4.39 4.60 2jv8A11 THR 2 HB 0.03 -0.01 0.10 -0.04 4.32 4.41 2jv8A11 THR 2 HG23 0.03 -0.01 0.06 -0.04 1.22 1.26 2jv8A11 HIS 3 H -0.28 0.08 0.13 -0.55 8.41 7.79 2jv8A11 HIS 3 HA 0.04 0.14 1.12 -0.75 4.63 5.17 2jv8A11 HIS 3 HB2 0.02 0.14 0.05 -0.04 3.26 3.44 2jv8A11 HIS 3 HB3 0.01 -0.08 0.04 -0.04 3.20 3.13 2jv8A11 HIS 3 HD2 0.00 0.01 -0.22 -0.04 6.97 6.72 2jv8A11 HIS 3 HE1 0.01 0.02 0.02 -0.04 7.75 7.75 2jv8A11 HIS 4 H 0.18 0.69 0.30 -0.55 8.41 9.03 2jv8A11 HIS 4 HA 0.01 0.16 0.87 -0.75 4.63 4.91 2jv8A11 HIS 4 HB2 -0.01 0.04 -0.07 -0.04 3.26 3.18 2jv8A11 HIS 4 HB3 0.01 -0.08 0.11 -0.04 3.20 3.20 2jv8A11 HIS 4 HD2 -0.02 -0.06 -0.14 -0.04 6.97 6.70 2jv8A11 HIS 4 HE1 0.00 0.02 -0.05 -0.04 7.75 7.68 2jv8A11 THR 5 H -0.12 0.23 0.19 -0.55 8.28 8.04 2jv8A11 THR 5 HA -0.14 0.43 1.10 -0.75 4.39 5.03 2jv8A11 THR 5 HB -0.03 -0.02 0.06 -0.04 4.32 4.29 2jv8A11 THR 5 HG23 -0.03 0.01 0.05 -0.04 1.22 1.22 2jv8A11 GLU 6 H -0.14 0.50 0.35 -0.55 8.60 8.76 2jv8A11 GLU 6 HA -0.07 0.10 0.45 -0.75 4.29 4.02 2jv8A11 GLU 6 HB2 -0.00 0.02 0.08 -0.04 2.09 2.15 2jv8A11 GLU 6 HB3 -0.20 0.13 -0.06 -0.04 1.99 1.83 2jv8A11 GLU 6 HG2 -0.24 -0.03 -0.21 -0.04 2.34 1.81 2jv8A11 GLU 6 HG3 -0.02 -0.03 -0.27 -0.04 2.34 1.98 2jv8A11 VAL 7 H 0.01 0.21 0.15 -0.55 8.24 8.06 2jv8A11 VAL 7 HA 0.04 0.29 1.05 -0.75 4.13 4.75 2jv8A11 VAL 7 HB 0.01 -0.01 0.10 -0.04 2.12 2.17 2jv8A11 VAL 7 HG13 0.01 -0.01 -0.33 -0.04 0.97 0.60 2jv8A11 VAL 7 HG23 0.00 -0.00 -0.16 -0.04 0.95 0.75 2jv8A11 PHE 8 H 0.14 0.91 0.20 -0.55 8.34 9.04 2jv8A11 PHE 8 HA -0.00 0.16 0.98 -0.75 4.62 5.00 2jv8A11 PHE 8 HB2 -0.02 -0.03 -0.07 -0.04 3.15 2.99 2jv8A11 PHE 8 HB3 -0.03 0.02 0.13 -0.04 3.06 3.14 2jv8A11 PHE 8 HD2 -0.00 -0.02 -0.06 -0.04 7.28 7.16 2jv8A11 PHE 8 HE2 0.01 0.02 -0.04 -0.04 7.38 7.33 2jv8A11 PHE 8 HZ 0.01 0.01 -0.07 -0.04 7.32 7.23 2jv8A11 GLU 9 H -0.26 0.22 0.06 -0.55 8.60 8.08 2jv8A11 GLU 9 HA -0.17 0.04 0.29 -0.75 4.29 3.69 2jv8A11 GLU 9 HB2 -0.29 0.12 -0.26 -0.04 2.09 1.62 2jv8A11 GLU 9 HB3 -0.17 0.08 0.16 -0.04 1.99 2.02 2jv8A11 GLU 9 HG2 -1.15 -0.11 -0.08 -0.04 2.34 0.96 2jv8A11 GLU 9 HG3 -0.50 0.06 -0.04 -0.04 2.34 1.82 2jv8A11 GLY 10 H -0.02 -0.03 -0.61 -0.55 8.43 7.22 2jv8A11 GLY 10 HA2 0.01 -0.04 0.23 -0.51 4.01 3.69 2jv8A11 GLY 10 HA3 0.02 0.32 0.85 -0.51 4.01 4.69 2jv8A11 GLY 11 H 0.07 0.63 -0.25 -0.55 8.43 8.33 2jv8A11 GLY 11 HA2 0.09 0.16 0.72 -0.51 4.01 4.47 2jv8A11 GLY 11 HA3 0.07 0.05 0.26 -0.51 4.01 3.88 2jv8A11 THR 12 H 0.05 0.18 0.21 -0.55 8.28 8.17 2jv8A11 THR 12 HA 0.01 0.15 0.77 -0.75 4.39 4.57 2jv8A11 THR 12 HB 0.01 -0.17 0.16 -0.04 4.32 4.28 2jv8A11 THR 12 HG23 -0.01 0.02 -0.08 -0.04 1.22 1.12 2jv8A11 ILE 13 H -0.02 0.83 0.46 -0.55 8.25 8.97 2jv8A11 ILE 13 HA -0.05 0.14 1.06 -0.75 4.18 4.58 2jv8A11 ILE 13 HB -0.07 -0.02 0.18 -0.04 1.89 1.94 2jv8A11 ILE 13 HG12 -0.01 0.01 -0.23 -0.04 1.49 1.23 2jv8A11 ILE 13 HG13 -0.03 -0.04 -0.14 -0.04 1.21 0.96 2jv8A11 ILE 13 HG23 -0.01 0.01 -0.19 -0.04 0.93 0.69 2jv8A11 ILE 13 HD13 -0.09 0.02 -0.11 -0.04 0.88 0.66 2jv8A11 ASP 14 H -0.03 0.70 0.31 -0.55 8.40 8.83 2jv8A11 ASP 14 HA -0.02 0.20 0.99 -0.75 4.63 5.05 2jv8A11 ASP 14 HB2 -0.02 0.00 0.16 -0.04 2.71 2.81 2jv8A11 ASP 14 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.62 2jv8A11 ILE 15 H 0.04 0.66 0.20 -0.55 8.25 8.59 2jv8A11 ILE 15 HA 0.04 0.48 1.16 -0.75 4.18 5.11 2jv8A11 ILE 15 HB 0.13 -0.06 0.18 -0.04 1.89 2.10 2jv8A11 ILE 15 HG12 0.04 0.04 -0.08 -0.04 1.49 1.45 2jv8A11 ILE 15 HG13 0.05 -0.05 -0.29 -0.04 1.21 0.88 2jv8A11 ILE 15 HG23 0.05 -0.02 -0.18 -0.04 0.93 0.74 2jv8A11 ILE 15 HD13 0.09 -0.01 -0.08 -0.04 0.88 0.84 2jv8A11 GLU 16 H 0.04 0.74 0.22 -0.55 8.60 9.06 2jv8A11 GLU 16 HA 0.11 0.14 1.15 -0.75 4.29 4.94 2jv8A11 GLU 16 HB2 0.02 -0.01 0.12 -0.04 2.09 2.18 2jv8A11 GLU 16 HB3 0.04 0.03 -0.03 -0.04 1.99 1.99 2jv8A11 GLU 16 HG2 0.05 0.01 -0.03 -0.04 2.34 2.33 2jv8A11 GLU 16 HG3 -0.01 -0.01 -0.30 -0.04 2.34 1.98 2jv8A11 ASP 17 H 0.07 0.69 0.31 -0.55 8.40 8.92 2jv8A11 ASP 17 HA 0.02 0.19 0.43 -0.75 4.63 4.51 2jv8A11 ASP 17 HB2 0.04 0.00 -0.01 -0.04 2.71 2.70 2jv8A11 ASP 17 HB3 0.02 0.01 -0.01 -0.04 2.70 2.68 2jv8A11 ASP 18 H 0.02 0.09 -0.43 -0.55 8.40 7.53 2jv8A11 ASP 18 HA -0.03 -0.02 0.22 -0.75 4.63 4.05 2jv8A11 ASP 18 HB2 -0.05 -0.03 -0.18 -0.04 2.71 2.41 2jv8A11 ASP 18 HB3 -0.05 0.27 0.01 -0.04 2.70 2.88 2jv8A11 THR 19 H 0.01 0.53 -0.59 -0.55 8.28 7.68 2jv8A11 THR 19 HA 0.09 0.07 0.51 -0.75 4.39 4.30 2jv8A11 THR 19 HB 0.07 -0.03 0.01 -0.04 4.32 4.32 2jv8A11 THR 19 HG23 0.03 0.01 0.07 -0.04 1.22 1.29 2jv8A11 SER 20 H 0.04 0.51 0.03 -0.55 8.46 8.49 2jv8A11 SER 20 HA 0.04 0.09 0.44 -0.75 4.49 4.31 2jv8A11 SER 20 HB2 0.02 0.04 0.11 -0.04 3.95 4.09 2jv8A11 SER 20 HB3 0.03 -0.24 0.30 -0.04 3.93 3.97 2jv8A11 LEU 21 H 0.07 0.35 0.29 -0.55 8.37 8.54 2jv8A11 LEU 21 HA 0.05 0.15 1.02 -0.75 4.35 4.83 2jv8A11 LEU 21 HB2 0.19 0.11 0.04 -0.04 1.64 1.95 2jv8A11 LEU 21 HB3 0.11 -0.00 0.25 -0.04 1.64 1.96 2jv8A11 LEU 21 HG 0.64 -0.02 -0.01 -0.04 1.64 2.22 2jv8A11 LEU 21 HD13 0.04 -0.02 -0.15 -0.04 0.93 0.76 2jv8A11 LEU 21 HD23 0.07 0.01 -0.04 -0.04 0.89 0.89 2jv8A11 THR 22 H 0.00 0.66 0.21 -0.55 8.28 8.61 2jv8A11 THR 22 HA -0.06 0.31 0.79 -0.75 4.39 4.68 2jv8A11 THR 22 HB -0.02 -0.16 -0.21 -0.04 4.32 3.88 2jv8A11 THR 22 HG23 -0.02 0.01 -0.40 -0.04 1.22 0.78 2jv8A11 ILE 23 H -0.12 0.91 0.24 -0.55 8.25 8.73 2jv8A11 ILE 23 HA -0.11 0.27 1.19 -0.75 4.18 4.78 2jv8A11 ILE 23 HB -0.44 0.01 0.20 -0.04 1.89 1.61 2jv8A11 ILE 23 HG12 -0.16 0.02 -0.04 -0.04 1.49 1.27 2jv8A11 ILE 23 HG13 -0.17 -0.07 -0.15 -0.04 1.21 0.78 2jv8A11 ILE 23 HG23 -0.52 0.01 -0.09 -0.04 0.93 0.29 2jv8A11 ILE 23 HD13 -0.26 -0.01 -0.01 -0.04 0.88 0.56 2jv8A11 ASN 24 H -0.02 0.56 0.18 -0.55 8.53 8.70 2jv8A11 ASN 24 HA 0.04 0.01 0.34 -0.75 4.76 4.40 2jv8A11 ASN 24 HB2 0.13 -0.16 0.06 -0.04 2.88 2.87 2jv8A11 ASN 24 HB3 0.35 0.15 0.04 -0.04 2.79 3.29 2jv8A11 ASN 24 HD21 0.07 -0.20 0.19 -0.04 7.03 7.05 2jv8A11 ASN 24 HD22 0.06 0.07 0.11 -0.04 7.74 7.94 2jv8A11 GLY 25 H 0.01 0.01 -0.79 -0.55 8.43 7.12 2jv8A11 GLY 25 HA2 0.01 -0.02 0.19 -0.51 4.01 3.68 2jv8A11 GLY 25 HA3 0.03 0.26 0.83 -0.51 4.01 4.62 2jv8A11 LYS 26 H 0.07 0.57 -0.23 -0.55 8.42 8.27 2jv8A11 LYS 26 HA 0.01 0.12 0.71 -0.75 4.32 4.40 2jv8A11 LYS 26 HB2 0.18 0.17 0.17 -0.04 1.87 2.34 2jv8A11 LYS 26 HB3 -0.12 -0.01 -0.09 -0.04 1.79 1.53 2jv8A11 LYS 26 HG2 0.18 -0.02 -0.02 -0.04 1.46 1.57 2jv8A11 LYS 26 HG3 0.07 0.01 0.00 -0.04 1.46 1.50 2jv8A11 LYS 26 HD2 0.06 -0.04 -0.29 -0.04 1.69 1.38 2jv8A11 LYS 26 HD3 0.20 0.08 -0.07 -0.04 1.68 1.85 2jv8A11 LYS 26 HE2 -0.13 -0.02 -0.04 -0.04 2.99 2.76 2jv8A11 LYS 26 HE3 0.00 -0.01 -0.04 -0.04 2.99 2.89 2jv8A11 GLU 27 H -0.03 0.19 0.19 -0.55 8.60 8.41 2jv8A11 GLU 27 HA -0.07 0.33 0.98 -0.75 4.29 4.78 2jv8A11 GLU 27 HB2 -0.02 0.05 0.06 -0.04 2.09 2.14 2jv8A11 GLU 27 HB3 -0.01 -0.01 0.09 -0.04 1.99 2.02 2jv8A11 GLU 27 HG2 0.00 -0.01 0.19 -0.04 2.34 2.48 2jv8A11 GLU 27 HG3 0.01 -0.04 0.10 -0.04 2.34 2.37 2jv8A11 ILE 28 H -0.15 0.38 0.17 -0.55 8.25 8.11 2jv8A11 ILE 28 HA -0.44 0.07 0.62 -0.75 4.18 3.68 2jv8A11 ILE 28 HB -0.41 -0.02 0.07 -0.04 1.89 1.48 2jv8A11 ILE 28 HG12 -0.27 0.05 -0.03 -0.04 1.49 1.20 2jv8A11 ILE 28 HG13 -0.28 -0.01 -0.05 -0.04 1.21 0.83 2jv8A11 ILE 28 HG23 -0.64 -0.00 -0.18 -0.04 0.93 0.07 2jv8A11 ILE 28 HD13 -0.70 0.01 -0.18 -0.04 0.88 -0.03 2jv8A11 SER 29 H 0.08 0.16 0.19 -0.55 8.46 8.34 2jv8A11 SER 29 HA -0.10 0.11 0.57 -0.75 4.49 4.31 2jv8A11 SER 29 HB2 -0.06 0.06 0.04 -0.04 3.95 3.95 2jv8A11 SER 29 HB3 -0.02 0.06 0.11 -0.04 3.93 4.04 2jv8A11 TYR 30 H -0.07 0.25 0.27 -0.55 8.29 8.19 2jv8A11 TYR 30 HA -0.02 0.14 0.67 -0.75 4.56 4.60 2jv8A11 TYR 30 HB2 -0.14 0.05 -0.03 -0.04 3.06 2.91 2jv8A11 TYR 30 HB3 -0.02 -0.06 -0.06 -0.04 2.98 2.79 2jv8A11 TYR 30 HD2 -0.00 0.01 -0.01 -0.04 7.15 7.10 2jv8A11 TYR 30 HE2 -0.08 -0.00 -0.06 -0.04 6.85 6.67 2jv8A11 VAL 31 H 0.14 0.10 -0.08 -0.55 8.24 7.85 2jv8A11 VAL 31 HA 0.01 0.21 0.86 -0.75 4.13 4.46 2jv8A11 VAL 31 HB 0.10 -0.13 0.14 -0.04 2.12 2.19 2jv8A11 VAL 31 HG13 0.07 0.07 -0.13 -0.04 0.97 0.94 2jv8A11 VAL 31 HG23 0.26 -0.00 -0.10 -0.04 0.95 1.07 2jv8A11 HIS 32 H -0.07 0.21 -0.00 -0.55 8.41 8.00 2jv8A11 HIS 32 HA 0.03 -0.04 0.41 -0.75 4.63 4.28 2jv8A11 HIS 32 HB2 0.04 0.03 0.20 -0.04 3.26 3.50 2jv8A11 HIS 32 HB3 0.02 0.01 0.05 -0.04 3.20 3.24 2jv8A11 HIS 32 HD2 -0.00 -0.06 -0.12 -0.04 6.97 6.74 2jv8A11 HIS 32 HE1 0.06 0.06 0.07 -0.04 7.75 7.89 2jv8A11 ASP 33 H 0.10 0.11 0.27 -0.55 8.40 8.33 2jv8A11 ASP 33 HA 0.05 -0.03 0.42 -0.75 4.63 4.31 2jv8A11 ASP 33 HB2 0.04 -0.05 -0.12 -0.04 2.71 2.54 2jv8A11 ASP 33 HB3 0.05 0.16 0.25 -0.04 2.70 3.11 2jv8A11 ALA 34 H 0.03 0.19 0.10 -0.55 8.40 8.18 2jv8A11 ALA 34 HA -0.00 0.14 0.81 -0.75 4.34 4.53 2jv8A11 ALA 34 HB3 0.01 0.03 -0.12 -0.04 1.41 1.29 2jv8A11 VAL 35 H -0.03 0.07 0.06 -0.55 8.24 7.79 2jv8A11 VAL 35 HA -0.01 0.26 0.93 -0.75 4.13 4.56 2jv8A11 VAL 35 HB -0.02 -0.14 0.17 -0.04 2.12 2.09 2jv8A11 VAL 35 HG13 -0.01 0.02 -0.07 -0.04 0.97 0.86 2jv8A11 VAL 35 HG23 -0.00 0.02 -0.12 -0.04 0.95 0.80 2jv8A11 LYS 36 H -0.05 0.02 0.16 -0.55 8.42 8.00 2jv8A11 LYS 36 HA -0.05 0.23 0.73 -0.75 4.32 4.47 2jv8A11 LYS 36 HB2 -0.06 -0.05 0.12 -0.04 1.87 1.84 2jv8A11 LYS 36 HB3 -0.06 0.05 0.03 -0.04 1.79 1.77 2jv8A11 LYS 36 HG2 -0.03 0.07 -0.03 -0.04 1.46 1.42 2jv8A11 LYS 36 HG3 -0.03 -0.07 -0.00 -0.04 1.46 1.31 2jv8A11 LYS 36 HD2 -0.03 -0.01 0.02 -0.04 1.69 1.63 2jv8A11 LYS 36 HD3 -0.03 0.03 0.00 -0.04 1.68 1.64 2jv8A11 LYS 36 HE2 -0.02 0.02 -0.01 -0.04 2.99 2.94 2jv8A11 LYS 36 HE3 -0.02 -0.01 -0.00 -0.04 2.99 2.91 2jv8A11 ASN 37 H -0.11 -0.04 0.09 -0.55 8.53 7.92 2jv8A11 ASN 37 HA -0.35 0.21 0.83 -0.75 4.76 4.70 2jv8A11 ASN 37 HB2 -0.25 0.03 0.04 -0.04 2.88 2.66 2jv8A11 ASN 37 HB3 -0.20 -0.02 0.18 -0.04 2.79 2.71 2jv8A11 ASN 37 HD21 -0.71 0.02 -0.05 -0.04 7.03 6.25 2jv8A11 ASN 37 HD22 -0.17 0.01 -0.00 -0.04 7.74 7.53 2jv8A11 LYS 38 H -0.37 0.30 -0.07 -0.55 8.42 7.73 2jv8A11 LYS 38 HA -0.09 0.09 0.82 -0.75 4.32 4.38 2jv8A11 LYS 38 HB2 0.07 -0.01 -0.08 -0.04 1.87 1.81 2jv8A11 LYS 38 HB3 -0.01 0.01 -0.39 -0.04 1.79 1.35 2jv8A11 LYS 38 HG2 0.01 0.01 0.09 -0.04 1.46 1.53 2jv8A11 LYS 38 HG3 0.09 0.03 -0.08 -0.04 1.46 1.46 2jv8A11 LYS 38 HD2 -0.03 0.11 -0.40 -0.04 1.69 1.33 2jv8A11 LYS 38 HD3 -0.11 -0.06 -0.46 -0.04 1.68 1.01 2jv8A11 LYS 38 HE2 -0.05 0.07 -0.01 -0.04 2.99 2.96 2jv8A11 LYS 38 HE3 -0.05 -0.04 -0.01 -0.04 2.99 2.85 2jv8A11 TRP 39 H 0.01 0.14 -0.01 -0.55 7.97 7.57 2jv8A11 TRP 39 HA 0.05 0.21 0.80 -0.75 4.62 4.92 2jv8A11 TRP 39 HB2 -0.01 -0.03 0.02 -0.04 3.23 3.17 2jv8A11 TRP 39 HB3 -0.01 0.07 -0.01 -0.04 3.23 3.24 2jv8A11 TRP 39 HD1 0.03 0.06 0.01 -0.04 7.22 7.27 2jv8A11 TRP 39 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2jv8A11 TRP 39 HE3 -0.00 0.00 -0.05 -0.04 7.59 7.50 2jv8A11 TRP 39 HZ2 0.01 0.01 -0.03 -0.04 7.44 7.39 2jv8A11 TRP 39 HZ3 0.00 0.01 -0.03 -0.04 7.13 7.07 2jv8A11 TRP 39 HH2 0.00 0.01 -0.02 -0.04 7.19 7.14 2jv8A11 SER 40 H 0.14 -0.08 -0.04 -0.55 8.46 7.94 2jv8A11 SER 40 HA 0.05 -0.02 0.28 -0.75 4.49 4.04 2jv8A11 SER 40 HB2 -0.41 0.32 -0.17 -0.04 3.95 3.65 2jv8A11 SER 40 HB3 -0.24 -0.19 0.18 -0.04 3.93 3.63 2jv8A11 SER 41 H -0.00 0.07 0.12 -0.55 8.46 8.10 2jv8A11 SER 41 HA 0.02 0.23 0.61 -0.75 4.49 4.60 2jv8A11 SER 41 HB2 0.04 -0.09 -0.05 -0.04 3.95 3.81 2jv8A11 SER 41 HB3 0.32 -0.03 0.06 -0.04 3.93 4.25 2jv8A11 ARG 42 H -0.03 0.45 0.27 -0.55 8.46 8.60 2jv8A11 ARG 42 HA -0.04 0.16 0.31 -0.75 4.34 4.03 2jv8A11 ARG 42 HB2 -0.10 0.06 0.09 -0.04 1.90 1.91 2jv8A11 ARG 42 HB3 -0.16 -0.08 0.14 -0.04 1.80 1.65 2jv8A11 ARG 42 HG2 -0.22 -0.03 -0.00 -0.04 1.67 1.38 2jv8A11 ARG 42 HG3 -0.27 0.01 -0.13 -0.04 1.67 1.24 2jv8A11 ARG 42 HD2 -0.07 0.04 0.08 -0.04 3.22 3.23 2jv8A11 ARG 42 HD3 -0.11 0.01 0.00 -0.04 3.22 3.08 2jv8A11 TYR 43 H 0.12 0.04 -0.13 -0.55 8.29 7.76 2jv8A11 TYR 43 HA -0.02 0.12 0.37 -0.75 4.56 4.28 2jv8A11 TYR 43 HB2 -0.11 -0.07 0.01 -0.04 3.06 2.85 2jv8A11 TYR 43 HB3 -0.01 0.04 -0.02 -0.04 2.98 2.95 2jv8A11 TYR 43 HD2 -0.05 -0.03 0.06 -0.04 7.15 7.08 2jv8A11 TYR 43 HE2 -0.03 -0.01 0.07 -0.04 6.85 6.84 2jv8A11 LEU 44 H 0.06 0.02 -0.69 -0.55 8.37 7.22 2jv8A11 LEU 44 HA 0.07 0.22 0.54 -0.75 4.35 4.43 2jv8A11 LEU 44 HB2 0.07 0.06 -0.28 -0.04 1.64 1.45 2jv8A11 LEU 44 HB3 0.04 -0.13 -0.01 -0.04 1.64 1.50 2jv8A11 LEU 44 HG 0.07 -0.06 -0.26 -0.04 1.64 1.35 2jv8A11 LEU 44 HD13 0.08 0.04 -0.05 -0.04 0.93 0.95 2jv8A11 LEU 44 HD23 0.04 -0.01 -0.18 -0.04 0.89 0.69 2jv8A11 PRO 45 HA -0.10 0.04 0.40 -0.51 4.44 4.27 2jv8A11 PRO 45 HB2 0.23 -0.00 0.03 -0.04 2.28 2.49 2jv8A11 PRO 45 HB3 0.08 0.07 0.03 -0.04 2.02 2.16 2jv8A11 PRO 45 HG2 0.09 -0.01 0.04 -0.04 2.03 2.10 2jv8A11 PRO 45 HG3 0.04 0.16 0.01 -0.04 2.03 2.20 2jv8A11 PRO 45 HD2 0.08 0.07 0.06 -0.04 3.68 3.85 2jv8A11 PRO 45 HD3 0.05 0.20 -0.16 -0.04 3.65 3.69 2jv8A11 TYR 46 H -0.18 0.06 0.23 -0.55 8.29 7.85 2jv8A11 TYR 46 HA 0.19 -0.03 0.37 -0.75 4.56 4.34 2jv8A11 TYR 46 HB2 0.07 0.16 -0.15 -0.04 3.06 3.09 2jv8A11 TYR 46 HB3 0.06 0.01 0.09 -0.04 2.98 3.09 2jv8A11 TYR 46 HD2 0.06 0.03 -0.13 -0.04 7.15 7.08 2jv8A11 TYR 46 HE2 0.06 0.02 -0.07 -0.04 6.85 6.81 2jv8A11 THR 47 H 0.34 -0.00 -0.03 -0.55 8.28 8.04 2jv8A11 THR 47 HA 0.16 0.21 0.56 -0.75 4.39 4.58 2jv8A11 THR 47 HB 0.35 -0.08 -0.19 -0.04 4.32 4.36 2jv8A11 THR 47 HG23 0.11 -0.01 -0.05 -0.04 1.22 1.23 2jv8A11 GLN 48 H 0.13 0.17 0.03 -0.55 8.47 8.26 2jv8A11 GLN 48 HA -0.01 0.19 0.82 -0.75 4.36 4.60 2jv8A11 GLN 48 HB2 0.06 -0.01 0.19 -0.04 2.15 2.35 2jv8A11 GLN 48 HB3 0.03 -0.00 0.08 -0.04 2.02 2.09 2jv8A11 GLN 48 HG2 0.03 -0.01 0.02 -0.04 2.40 2.40 2jv8A11 GLN 48 HG3 0.01 0.04 -0.01 -0.04 2.39 2.39 2jv8A11 GLN 48 HE21 0.04 0.05 -0.34 -0.04 6.97 6.68 2jv8A11 GLN 48 HE22 0.08 0.19 -0.08 -0.04 7.69 7.84 2jv8A11 TYR 49 H -0.28 0.40 -0.00 -0.55 8.29 7.85 2jv8A11 TYR 49 HA 0.00 0.19 0.78 -0.75 4.56 4.78 2jv8A11 TYR 49 HB2 -0.02 -0.17 -0.04 -0.04 3.06 2.79 2jv8A11 TYR 49 HB3 0.00 0.05 -0.30 -0.04 2.98 2.69 2jv8A11 TYR 49 HD2 0.00 -0.08 -0.46 -0.04 7.15 6.57 2jv8A11 TYR 49 HE2 0.00 -0.08 -0.09 -0.04 6.85 6.64 2jv8A11 ASP 50 H 0.15 -0.02 0.14 -0.55 8.40 8.12 2jv8A11 ASP 50 HA -0.04 0.29 0.97 -0.75 4.63 5.09 2jv8A11 ASP 50 HB2 0.01 0.08 -0.03 -0.04 2.71 2.72 2jv8A11 ASP 50 HB3 0.03 -0.09 0.11 -0.04 2.70 2.71 2jv8A11 SER 51 H 0.11 -0.04 0.20 -0.55 8.46 8.19 2jv8A11 SER 51 HA 0.06 0.36 0.95 -0.75 4.49 5.11 2jv8A11 SER 51 HB2 -0.02 -0.10 0.17 -0.04 3.95 3.96 2jv8A11 SER 51 HB3 0.01 0.19 0.01 -0.04 3.93 4.10 2jv8A11 LEU 52 H -0.04 0.26 0.17 -0.55 8.37 8.22 2jv8A11 LEU 52 HA -0.24 0.15 0.47 -0.75 4.35 3.98 2jv8A11 LEU 52 HB2 -0.13 0.07 0.12 -0.04 1.64 1.65 2jv8A11 LEU 52 HB3 -0.13 0.02 0.10 -0.04 1.64 1.58 2jv8A11 LEU 52 HG -0.33 -0.01 -0.11 -0.04 1.64 1.15 2jv8A11 LEU 52 HD13 -0.74 0.00 0.02 -0.04 0.93 0.17 2jv8A11 LEU 52 HD23 -0.20 0.03 -0.02 -0.04 0.89 0.66 2jv8A11 LEU 53 H -0.08 0.09 -0.07 -0.55 8.37 7.75 2jv8A11 LEU 53 HA -0.10 0.16 0.43 -0.75 4.35 4.09 2jv8A11 LEU 53 HB2 -0.08 0.02 0.09 -0.04 1.64 1.63 2jv8A11 LEU 53 HB3 -0.06 0.00 -0.00 -0.04 1.64 1.53 2jv8A11 LEU 53 HG -0.10 0.07 -0.03 -0.04 1.64 1.54 2jv8A11 LEU 53 HD13 -0.03 0.00 -0.11 -0.04 0.93 0.75 2jv8A11 LEU 53 HD23 -0.04 0.01 -0.02 -0.04 0.89 0.80 2jv8A11 ASP 54 H -0.05 -0.01 -0.30 -0.55 8.40 7.48 2jv8A11 ASP 54 HA -0.09 0.14 0.39 -0.75 4.63 4.32 2jv8A11 ASP 54 HB2 0.00 0.03 0.12 -0.04 2.71 2.82 2jv8A11 ASP 54 HB3 0.05 -0.06 0.17 -0.04 2.70 2.82 2jv8A11 LEU 55 H -0.15 0.35 -0.33 -0.55 8.37 7.70 2jv8A11 LEU 55 HA -0.21 0.06 0.37 -0.75 4.35 3.81 2jv8A11 LEU 55 HB2 -1.06 0.03 0.04 -0.04 1.64 0.61 2jv8A11 LEU 55 HB3 -0.41 0.13 0.16 -0.04 1.64 1.47 2jv8A11 LEU 55 HG -0.17 0.01 -0.27 -0.04 1.64 1.18 2jv8A11 LEU 55 HD13 -0.47 0.02 -0.02 -0.04 0.93 0.41 2jv8A11 LEU 55 HD23 -0.51 -0.00 -0.02 -0.04 0.89 0.31 2jv8A11 ALA 56 H -0.17 0.48 -0.22 -0.55 8.40 7.95 2jv8A11 ALA 56 HA -0.06 0.03 0.35 -0.75 4.34 3.90 2jv8A11 ALA 56 HB3 -0.09 0.04 0.07 -0.04 1.41 1.40 2jv8A11 ARG 57 H -0.25 0.41 -0.27 -0.55 8.46 7.80 2jv8A11 ARG 57 HA -0.66 0.04 0.46 -0.75 4.34 3.43 2jv8A11 ARG 57 HB2 -0.44 0.09 0.10 -0.04 1.90 1.60 2jv8A11 ARG 57 HB3 -1.69 -0.00 0.00 -0.04 1.80 0.06 2jv8A11 ARG 57 HG2 -0.77 -0.03 -0.04 -0.04 1.67 0.79 2jv8A11 ARG 57 HG3 -0.33 0.10 0.01 -0.04 1.67 1.41 2jv8A11 ARG 57 HD2 -0.18 -0.03 -0.07 -0.04 3.22 2.90 2jv8A11 ARG 57 HD3 -0.32 0.01 -0.03 -0.04 3.22 2.84 2jv8A11 ALA 58 H -0.17 0.42 -0.27 -0.55 8.40 7.83 2jv8A11 ALA 58 HA 0.00 0.03 0.38 -0.75 4.34 4.00 2jv8A11 ALA 58 HB3 -0.00 0.03 0.06 -0.04 1.41 1.46 2jv8A11 ILE 59 H -0.09 0.45 -0.37 -0.55 8.25 7.69 2jv8A11 ILE 59 HA 0.01 0.06 0.39 -0.75 4.18 3.88 2jv8A11 ILE 59 HB -0.13 0.16 0.12 -0.04 1.89 1.99 2jv8A11 ILE 59 HG12 -0.00 -0.02 -0.08 -0.04 1.49 1.35 2jv8A11 ILE 59 HG13 -0.05 0.32 0.01 -0.04 1.21 1.45 2jv8A11 ILE 59 HG23 -0.12 -0.01 -0.16 -0.04 0.93 0.60 2jv8A11 ILE 59 HD13 -0.01 -0.04 -0.09 -0.04 0.88 0.70 2jv8A11 ILE 60 H -0.10 0.34 -0.12 -0.55 8.25 7.82 2jv8A11 ILE 60 HA -0.02 -0.02 0.38 -0.75 4.18 3.76 2jv8A11 ILE 60 HB 0.26 0.06 0.09 -0.04 1.89 2.26 2jv8A11 ILE 60 HG12 -0.23 -0.06 -0.02 -0.04 1.49 1.14 2jv8A11 ILE 60 HG13 -0.16 0.12 0.08 -0.04 1.21 1.21 2jv8A11 ILE 60 HG23 0.19 0.04 -0.09 -0.04 0.93 1.02 2jv8A11 ILE 60 HD13 0.00 -0.03 -0.11 -0.04 0.88 0.70 2jv8A11 ARG 61 H 0.14 0.51 -0.26 -0.55 8.46 8.30 2jv8A11 ARG 61 HA 0.20 0.01 0.33 -0.75 4.34 4.13 2jv8A11 ARG 61 HB2 0.40 -0.03 0.05 -0.04 1.90 2.27 2jv8A11 ARG 61 HB3 0.13 0.11 0.13 -0.04 1.80 2.12 2jv8A11 ARG 61 HG2 0.11 0.04 -0.18 -0.04 1.67 1.60 2jv8A11 ARG 61 HG3 0.15 -0.05 0.02 -0.04 1.67 1.75 2jv8A11 ARG 61 HD2 0.16 -0.06 -0.04 -0.04 3.22 3.24 2jv8A11 ARG 61 HD3 0.10 0.01 -0.03 -0.04 3.22 3.26 2jv8A11 ASP 62 H 0.08 0.29 -0.44 -0.55 8.40 7.78 2jv8A11 ASP 62 HA 0.08 0.08 0.55 -0.75 4.63 4.59 2jv8A11 ASP 62 HB2 0.07 -0.02 0.05 -0.04 2.71 2.77 2jv8A11 ASP 62 HB3 0.07 0.03 0.09 -0.04 2.70 2.86 2jv8A11 THR 63 H 0.11 0.39 -0.10 -0.55 8.28 8.14 2jv8A11 THR 63 HA 0.13 0.03 0.54 -0.75 4.39 4.33 2jv8A11 THR 63 HB 0.40 -0.30 0.04 -0.04 4.32 4.41 2jv8A11 THR 63 HG23 0.22 0.02 0.01 -0.04 1.22 1.43 2jv8A11 VAL 64 H 0.08 0.10 0.23 -0.55 8.24 8.11 2jv8A11 VAL 64 HA 0.06 0.30 0.68 -0.75 4.13 4.42 2jv8A11 VAL 64 HB 0.03 0.04 0.03 -0.04 2.12 2.17 2jv8A11 VAL 64 HG13 0.04 0.05 -0.02 -0.04 0.97 1.00 2jv8A11 VAL 64 HG23 0.03 -0.01 0.02 -0.04 0.95 0.95 2jv8A11 GLU 65 H 0.03 0.02 0.06 -0.55 8.60 8.17 2jv8A11 GLU 65 HA -0.06 0.18 0.44 -0.75 4.29 4.10 2jv8A11 GLU 65 HB2 -0.24 -0.03 0.07 -0.04 2.09 1.84 2jv8A11 GLU 65 HB3 -0.22 0.05 0.03 -0.04 1.99 1.81 2jv8A11 GLU 65 HG2 -0.03 -0.06 0.07 -0.04 2.34 2.27 2jv8A11 GLU 65 HG3 -0.08 0.04 0.03 -0.04 2.34 2.28 2jv8A11 PHE 66 H 0.10 0.04 -0.24 -0.55 8.34 7.69 2jv8A11 PHE 66 HA 0.01 0.13 0.57 -0.75 4.62 4.57 2jv8A11 PHE 66 HB2 0.03 0.11 -0.02 -0.04 3.15 3.23 2jv8A11 PHE 66 HB3 0.02 -0.02 -0.01 -0.04 3.06 3.01 2jv8A11 PHE 66 HD2 0.00 -0.01 -0.02 -0.04 7.28 7.21 2jv8A11 PHE 66 HE2 -0.03 0.07 -0.01 -0.04 7.38 7.36 2jv8A11 PHE 66 HZ -0.12 -0.03 -0.01 -0.04 7.32 7.12 2jv8A11 SER 67 H 0.13 0.02 -0.68 -0.55 8.46 7.38 2jv8A11 SER 67 HA 0.07 0.16 0.67 -0.75 4.49 4.63 2jv8A11 SER 67 HB2 0.06 0.01 0.17 -0.04 3.95 4.16 2jv8A11 SER 67 HB3 0.04 -0.04 0.20 -0.04 3.93 4.09 2jv8A11 GLY 68 H 0.03 0.21 -0.94 -0.55 8.43 7.19 2jv8A11 GLY 68 HA2 0.01 0.17 0.75 -0.51 4.01 4.43 2jv8A11 GLY 68 HA3 -0.01 0.01 0.28 -0.51 4.01 3.79 2jv8A11 VAL 69 H 0.02 0.18 -0.30 -0.55 8.24 7.60 2jv8A11 VAL 69 HA 0.00 0.09 0.79 -0.75 4.13 4.26 2jv8A11 VAL 69 HB 0.02 0.05 0.11 -0.04 2.12 2.26 2jv8A11 VAL 69 HG13 0.01 -0.01 -0.22 -0.04 0.97 0.70 2jv8A11 VAL 69 HG23 0.02 0.00 -0.02 -0.04 0.95 0.91 2jv8A11 LYS 70 H 0.00 0.17 0.13 -0.55 8.42 8.17 2jv8A11 LYS 70 HA 0.00 0.18 0.68 -0.75 4.32 4.42 2jv8A11 LYS 70 HB2 -0.00 -0.06 0.15 -0.04 1.87 1.92 2jv8A11 LYS 70 HB3 -0.00 -0.02 0.01 -0.04 1.79 1.74 2jv8A11 LYS 70 HG2 0.00 0.08 -0.08 -0.04 1.46 1.42 2jv8A11 LYS 70 HG3 -0.00 -0.03 0.00 -0.04 1.46 1.39 2jv8A11 LYS 70 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 2jv8A11 LYS 70 HD3 0.00 0.08 -0.20 -0.04 1.68 1.52 2jv8A11 LYS 70 HE2 0.00 0.05 -0.07 -0.04 2.99 2.93 2jv8A11 LYS 70 HE3 0.00 -0.05 -0.02 -0.04 2.99 2.87 2jv8A11 GLU 71 H -0.00 0.11 0.12 -0.55 8.60 8.29 2jv8A11 GLU 71 HA -0.00 0.18 0.91 -0.75 4.29 4.63 2jv8A11 GLU 71 HB2 -0.00 0.02 0.02 -0.04 2.09 2.08 2jv8A11 GLU 71 HB3 -0.00 0.01 -0.04 -0.04 1.99 1.92 2jv8A11 GLU 71 HG2 -0.00 0.06 -0.13 -0.04 2.34 2.23 2jv8A11 GLU 71 HG3 -0.00 -0.09 -0.23 -0.04 2.34 1.98 2jv8A11 GLY 72 H 0.00 0.06 0.08 -0.55 8.43 8.03 2jv8A11 GLY 72 HA2 0.00 0.25 0.93 -0.51 4.01 4.68 2jv8A11 GLY 72 HA3 0.00 0.00 0.29 -0.51 4.01 3.79 2jv8A11 SER 73 H 0.00 0.02 0.06 -0.55 8.46 8.00 2jv8A11 SER 73 HA -0.00 0.20 0.38 -0.75 4.49 4.31 2jv8A11 SER 73 HB2 -0.00 0.02 0.04 -0.04 3.95 3.97 2jv8A11 SER 73 HB3 0.00 0.16 -0.15 -0.04 3.93 3.90