============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TRP 8 1.040 45.773 19.919 7.970 -99.200 -91.000 TRP6 8 1.020 44.390 21.563 6.951 -99.200 -91.000 PHE 13 1.000 38.868 24.841 10.629 -99.200 -91.000 PHE 20 1.000 41.461 30.329 0.564 -99.200 -91.000 PHE 27 1.000 40.305 17.000 0.617 -99.200 -91.000 PHE 66 1.000 39.606 20.482 10.156 -99.200 -91.000 TRP 74 1.040 27.321 16.669 8.970 -99.200 -91.000 TRP6 74 1.020 25.757 18.446 8.801 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1dj8E1 ASN 9 HA -0.05 -0.07 0.20 -0.75 4.76 4.08 1dj8E1 ASN 9 HB2 -0.26 0.03 -0.01 -0.04 2.88 2.60 1dj8E1 ASN 9 HB3 -0.13 -0.14 0.01 -0.04 2.79 2.50 1dj8E1 ASN 9 HD21 -0.15 0.03 0.01 -0.04 7.03 6.88 1dj8E1 ASN 9 HD22 -0.15 -0.04 0.02 -0.04 7.74 7.53 1dj8E1 LYS 10 H 0.01 0.08 0.05 -0.55 8.42 8.01 1dj8E1 LYS 10 HA 0.08 0.28 0.89 -0.75 4.32 4.80 1dj8E1 LYS 10 HB2 0.03 -0.03 0.05 -0.04 1.87 1.87 1dj8E1 LYS 10 HB3 0.04 -0.01 0.15 -0.04 1.79 1.93 1dj8E1 LYS 10 HG2 0.01 -0.03 -0.26 -0.04 1.46 1.14 1dj8E1 LYS 10 HG3 0.01 -0.03 -0.04 -0.04 1.46 1.36 1dj8E1 LYS 10 HD2 0.02 -0.06 0.00 -0.04 1.69 1.62 1dj8E1 LYS 10 HD3 0.03 0.29 -0.04 -0.04 1.68 1.92 1dj8E1 LYS 10 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1dj8E1 LYS 10 HE3 0.00 0.05 -0.11 -0.04 2.99 2.89 1dj8E1 LYS 11 H 0.11 0.04 -0.15 -0.55 8.42 7.86 1dj8E1 LYS 11 HA 0.12 0.09 0.43 -0.75 4.32 4.21 1dj8E1 LYS 11 HB2 0.40 -0.01 -0.12 -0.04 1.87 2.10 1dj8E1 LYS 11 HB3 0.21 0.05 0.00 -0.04 1.79 2.01 1dj8E1 LYS 11 HG2 0.05 -0.01 0.00 -0.04 1.46 1.46 1dj8E1 LYS 11 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 1dj8E1 LYS 11 HD2 0.09 -0.01 -0.12 -0.04 1.69 1.61 1dj8E1 LYS 11 HD3 0.08 0.05 -0.05 -0.04 1.68 1.72 1dj8E1 LYS 11 HE2 -0.11 -0.01 -0.00 -0.04 2.99 2.82 1dj8E1 LYS 11 HE3 -0.02 0.01 -0.00 -0.04 2.99 2.94 1dj8E1 PRO 12 HA 0.05 0.10 0.48 -0.51 4.44 4.57 1dj8E1 PRO 12 HB2 0.03 -0.06 0.04 -0.04 2.28 2.25 1dj8E1 PRO 12 HB3 0.05 0.10 0.12 -0.04 2.02 2.25 1dj8E1 PRO 12 HG2 0.09 -0.10 0.05 -0.04 2.03 2.03 1dj8E1 PRO 12 HG3 0.06 0.09 0.06 -0.04 2.03 2.20 1dj8E1 PRO 12 HD2 0.11 0.06 0.23 -0.04 3.68 4.04 1dj8E1 PRO 12 HD3 0.08 0.21 0.19 -0.04 3.65 4.08 1dj8E1 VAL 13 H -0.15 0.17 0.14 -0.55 8.24 7.86 1dj8E1 VAL 13 HA -1.42 0.11 0.26 -0.75 4.13 2.34 1dj8E1 VAL 13 HB -0.69 0.07 0.10 -0.04 2.12 1.56 1dj8E1 VAL 13 HG13 0.02 0.01 -0.00 -0.04 0.97 0.96 1dj8E1 VAL 13 HG23 -0.70 0.00 -0.03 -0.04 0.95 0.18 1dj8E1 ASN 14 H -0.05 0.10 -0.17 -0.55 8.53 7.86 1dj8E1 ASN 14 HA -0.01 0.04 0.39 -0.75 4.76 4.43 1dj8E1 ASN 14 HB2 0.00 -0.02 0.03 -0.04 2.88 2.85 1dj8E1 ASN 14 HB3 0.01 0.05 0.04 -0.04 2.79 2.85 1dj8E1 ASN 14 HD21 -0.03 0.07 -0.03 -0.04 7.03 7.00 1dj8E1 ASN 14 HD22 -0.01 0.01 -0.00 -0.04 7.74 7.70 1dj8E1 SER 15 H 0.09 0.38 -0.59 -0.55 8.46 7.79 1dj8E1 SER 15 HA 0.12 0.17 0.83 -0.75 4.49 4.85 1dj8E1 SER 15 HB2 0.16 0.13 0.03 -0.04 3.95 4.24 1dj8E1 SER 15 HB3 0.13 -0.04 0.08 -0.04 3.93 4.06 1dj8E1 TRP 16 H 0.34 0.33 -0.13 -0.55 7.97 7.96 1dj8E1 TRP 16 HA 0.04 -0.00 0.42 -0.75 4.62 4.32 1dj8E1 TRP 16 HB2 0.18 0.06 0.13 -0.04 3.23 3.56 1dj8E1 TRP 16 HB3 0.00 0.04 -0.04 -0.04 3.23 3.19 1dj8E1 TRP 16 HD1 0.03 -0.01 -0.23 -0.04 7.22 6.97 1dj8E1 TRP 16 HE1 -0.01 0.28 -0.23 -0.04 10.20 10.20 1dj8E1 TRP 16 HE3 -0.51 -0.04 -0.10 -0.04 7.59 6.89 1dj8E1 TRP 16 HZ2 -0.07 0.06 -0.06 -0.04 7.44 7.34 1dj8E1 TRP 16 HZ3 -0.10 -0.01 -0.04 -0.04 7.13 6.94 1dj8E1 TRP 16 HH2 -0.06 -0.01 -0.03 -0.04 7.19 7.05 1dj8E1 THR 17 H 0.14 0.05 0.24 -0.55 8.28 8.15 1dj8E1 THR 17 HA 0.18 0.22 0.91 -0.75 4.39 4.94 1dj8E1 THR 17 HB 0.09 0.20 0.18 -0.04 4.32 4.75 1dj8E1 THR 17 HG23 0.08 0.03 0.02 -0.04 1.22 1.31 1dj8E1 CYS 18 H 0.16 0.77 0.17 -0.55 8.50 9.05 1dj8E1 CYS 18 HA 0.29 -0.02 0.41 -0.75 4.58 4.50 1dj8E1 CYS 18 HB2 0.13 0.12 0.20 -0.04 2.97 3.37 1dj8E1 CYS 18 HB3 0.16 0.02 -0.01 -0.04 2.97 3.10 1dj8E1 GLU 19 H 0.07 0.47 -0.03 -0.55 8.60 8.57 1dj8E1 GLU 19 HA 0.01 0.07 0.30 -0.75 4.29 3.92 1dj8E1 GLU 19 HB2 0.01 0.03 0.07 -0.04 2.09 2.16 1dj8E1 GLU 19 HB3 -0.00 -0.05 0.06 -0.04 1.99 1.96 1dj8E1 GLU 19 HG2 -0.05 0.01 -0.27 -0.04 2.34 1.99 1dj8E1 GLU 19 HG3 -0.03 0.02 0.00 -0.04 2.34 2.29 1dj8E1 ASP 20 H -0.02 0.06 -0.27 -0.55 8.40 7.63 1dj8E1 ASP 20 HA -0.24 0.08 0.45 -0.75 4.63 4.16 1dj8E1 ASP 20 HB2 -0.19 0.09 0.13 -0.04 2.71 2.70 1dj8E1 ASP 20 HB3 -0.83 0.03 0.02 -0.04 2.70 1.88 1dj8E1 PHE 21 H 0.06 0.38 -0.20 -0.55 8.34 8.04 1dj8E1 PHE 21 HA -0.29 0.02 0.45 -0.75 4.62 4.05 1dj8E1 PHE 21 HB2 -0.73 -0.07 0.03 -0.04 3.15 2.33 1dj8E1 PHE 21 HB3 -0.08 0.15 0.13 -0.04 3.06 3.22 1dj8E1 PHE 21 HD2 -0.08 0.00 -0.08 -0.04 7.28 7.09 1dj8E1 PHE 21 HE2 0.15 0.00 -0.10 -0.04 7.38 7.40 1dj8E1 PHE 21 HZ 0.16 -0.02 -0.09 -0.04 7.32 7.34 1dj8E1 LEU 22 H 0.01 0.60 -0.07 -0.55 8.37 8.36 1dj8E1 LEU 22 HA -0.34 0.04 0.48 -0.75 4.35 3.77 1dj8E1 LEU 22 HB2 -0.04 0.08 0.04 -0.04 1.64 1.68 1dj8E1 LEU 22 HB3 -0.07 -0.04 0.06 -0.04 1.64 1.55 1dj8E1 LEU 22 HG 0.13 0.08 -0.08 -0.04 1.64 1.73 1dj8E1 LEU 22 HD13 0.04 -0.03 -0.26 -0.04 0.93 0.64 1dj8E1 LEU 22 HD23 0.02 0.01 0.01 -0.04 0.89 0.89 1dj8E1 ALA 23 H -0.20 0.24 -0.73 -0.55 8.40 7.16 1dj8E1 ALA 23 HA -0.13 0.06 0.55 -0.75 4.34 4.06 1dj8E1 ALA 23 HB3 -0.18 0.03 0.08 -0.04 1.41 1.30 1dj8E1 VAL 24 H -0.26 0.31 -0.24 -0.55 8.24 7.50 1dj8E1 VAL 24 HA -0.09 -0.01 0.52 -0.75 4.13 3.79 1dj8E1 VAL 24 HB -0.19 0.19 0.12 -0.04 2.12 2.19 1dj8E1 VAL 24 HG13 0.14 0.01 -0.19 -0.04 0.97 0.88 1dj8E1 VAL 24 HG23 -0.15 0.03 0.04 -0.04 0.95 0.82 1dj8E1 ASP 25 H -0.04 0.08 0.15 -0.55 8.40 8.05 1dj8E1 ASP 25 HA -0.14 0.10 0.34 -0.75 4.63 4.18 1dj8E1 ASP 25 HB2 -0.19 0.09 0.16 -0.04 2.71 2.73 1dj8E1 ASP 25 HB3 -0.50 -0.08 0.05 -0.04 2.70 2.12 1dj8E1 GLU 26 H -0.14 0.15 0.18 -0.55 8.60 8.24 1dj8E1 GLU 26 HA -0.10 0.16 0.40 -0.75 4.29 3.99 1dj8E1 GLU 26 HB2 -0.11 -0.09 0.18 -0.04 2.09 2.04 1dj8E1 GLU 26 HB3 -0.06 0.03 -0.02 -0.04 1.99 1.89 1dj8E1 GLU 26 HG2 -0.06 0.01 0.05 -0.04 2.34 2.30 1dj8E1 GLU 26 HG3 -0.06 0.04 0.07 -0.04 2.34 2.35 1dj8E1 SER 27 H -0.21 0.09 -0.09 -0.55 8.46 7.70 1dj8E1 SER 27 HA -0.02 0.09 0.37 -0.75 4.49 4.18 1dj8E1 SER 27 HB2 -0.06 0.03 0.08 -0.04 3.95 3.96 1dj8E1 SER 27 HB3 -0.13 0.00 0.09 -0.04 3.93 3.86 1dj8E1 PHE 28 H -0.07 0.43 -0.57 -0.55 8.34 7.58 1dj8E1 PHE 28 HA 0.03 0.12 0.86 -0.75 4.62 4.89 1dj8E1 PHE 28 HB2 -0.00 0.14 -0.01 -0.04 3.15 3.24 1dj8E1 PHE 28 HB3 0.04 -0.04 0.06 -0.04 3.06 3.08 1dj8E1 PHE 28 HD2 0.00 0.08 -0.16 -0.04 7.28 7.15 1dj8E1 PHE 28 HE2 -0.00 0.02 -0.04 -0.04 7.38 7.31 1dj8E1 PHE 28 HZ -0.00 0.01 -0.03 -0.04 7.32 7.26 1dj8E1 GLN 29 H 0.08 0.49 -0.03 -0.55 8.47 8.47 1dj8E1 GLN 29 HA 0.30 0.00 0.40 -0.75 4.36 4.31 1dj8E1 GLN 29 HB2 0.05 0.13 0.13 -0.04 2.15 2.42 1dj8E1 GLN 29 HB3 0.23 -0.08 -0.03 -0.04 2.02 2.11 1dj8E1 GLN 29 HG2 -0.65 0.02 -0.00 -0.04 2.40 1.72 1dj8E1 GLN 29 HG3 -0.15 0.16 -0.14 -0.04 2.39 2.22 1dj8E1 GLN 29 HE21 -0.36 -0.08 -0.01 -0.04 6.97 6.49 1dj8E1 GLN 29 HE22 -0.80 0.24 0.03 -0.04 7.69 7.13 1dj8E1 PRO 30 HA 0.13 0.05 0.46 -0.51 4.44 4.56 1dj8E1 PRO 30 HB2 0.06 0.00 -0.08 -0.04 2.28 2.22 1dj8E1 PRO 30 HB3 0.07 0.06 0.02 -0.04 2.02 2.12 1dj8E1 PRO 30 HG2 0.12 0.01 -0.06 -0.04 2.03 2.06 1dj8E1 PRO 30 HG3 0.08 0.07 -0.01 -0.04 2.03 2.13 1dj8E1 PRO 30 HD2 0.12 0.11 -0.24 -0.04 3.68 3.63 1dj8E1 PRO 30 HD3 0.10 0.15 0.03 -0.04 3.65 3.89 1dj8E1 THR 31 H 0.15 0.29 -0.33 -0.55 8.28 7.84 1dj8E1 THR 31 HA 0.08 0.01 0.38 -0.75 4.39 4.10 1dj8E1 THR 31 HB 0.09 0.22 0.13 -0.04 4.32 4.72 1dj8E1 THR 31 HG23 0.00 -0.02 -0.08 -0.04 1.22 1.09 1dj8E1 ALA 32 H 0.22 0.44 -0.13 -0.55 8.40 8.39 1dj8E1 ALA 32 HA 0.08 -0.00 0.43 -0.75 4.34 4.10 1dj8E1 ALA 32 HB3 0.39 0.05 0.07 -0.04 1.41 1.88 1dj8E1 VAL 33 H 0.25 0.53 -0.15 -0.55 8.24 8.32 1dj8E1 VAL 33 HA 0.01 0.01 0.37 -0.75 4.13 3.76 1dj8E1 VAL 33 HB 0.06 0.09 0.14 -0.04 2.12 2.36 1dj8E1 VAL 33 HG13 -0.14 -0.02 -0.14 -0.04 0.97 0.63 1dj8E1 VAL 33 HG23 0.13 0.04 -0.01 -0.04 0.95 1.07 1dj8E1 GLY 34 H 0.05 0.58 -0.15 -0.55 8.43 8.37 1dj8E1 GLY 34 HA2 -0.10 0.00 0.35 -0.51 4.01 3.75 1dj8E1 GLY 34 HA3 -0.01 0.06 0.30 -0.51 4.01 3.84 1dj8E1 PHE 35 H 0.17 0.59 -0.13 -0.55 8.34 8.43 1dj8E1 PHE 35 HA -0.06 0.01 0.41 -0.75 4.62 4.22 1dj8E1 PHE 35 HB2 -0.04 0.09 0.12 -0.04 3.15 3.27 1dj8E1 PHE 35 HB3 -0.07 0.07 0.13 -0.04 3.06 3.14 1dj8E1 PHE 35 HD2 -0.10 0.01 -0.14 -0.04 7.28 7.01 1dj8E1 PHE 35 HE2 -0.08 -0.03 -0.02 -0.04 7.38 7.21 1dj8E1 PHE 35 HZ -0.06 -0.00 -0.00 -0.04 7.32 7.22 1dj8E1 ALA 36 H 0.11 0.60 -0.15 -0.55 8.40 8.41 1dj8E1 ALA 36 HA -0.01 -0.04 0.38 -0.75 4.34 3.92 1dj8E1 ALA 36 HB3 -0.17 -0.00 0.05 -0.04 1.41 1.24 1dj8E1 GLU 37 H -0.12 0.64 -0.19 -0.55 8.60 8.38 1dj8E1 GLU 37 HA -0.11 0.02 0.35 -0.75 4.29 3.81 1dj8E1 GLU 37 HB2 -0.18 -0.01 0.03 -0.04 2.09 1.89 1dj8E1 GLU 37 HB3 -0.15 0.09 0.15 -0.04 1.99 2.03 1dj8E1 GLU 37 HG2 -0.24 -0.05 -0.06 -0.04 2.34 1.95 1dj8E1 GLU 37 HG3 -0.08 0.01 -0.32 -0.04 2.34 1.90 1dj8E1 ALA 38 H -0.13 0.54 -0.10 -0.55 8.40 8.16 1dj8E1 ALA 38 HA -0.09 0.02 0.38 -0.75 4.34 3.90 1dj8E1 ALA 38 HB3 -0.16 0.01 0.06 -0.04 1.41 1.27 1dj8E1 LEU 39 H -0.23 0.58 -0.17 -0.55 8.37 8.00 1dj8E1 LEU 39 HA -0.22 -0.00 0.36 -0.75 4.35 3.74 1dj8E1 LEU 39 HB2 -0.42 0.03 0.11 -0.04 1.64 1.32 1dj8E1 LEU 39 HB3 -0.15 0.08 0.09 -0.04 1.64 1.62 1dj8E1 LEU 39 HG -0.09 0.02 -0.15 -0.04 1.64 1.38 1dj8E1 LEU 39 HD13 -0.15 -0.01 0.06 -0.04 0.93 0.79 1dj8E1 LEU 39 HD23 0.01 -0.03 -0.03 -0.04 0.89 0.81 1dj8E1 ASN 40 H -0.10 0.37 -0.40 -0.55 8.53 7.85 1dj8E1 ASN 40 HA -0.06 0.13 0.86 -0.75 4.76 4.95 1dj8E1 ASN 40 HB2 -0.07 0.14 0.04 -0.04 2.88 2.96 1dj8E1 ASN 40 HB3 -0.05 -0.05 0.12 -0.04 2.79 2.77 1dj8E1 ASN 40 HD21 -0.07 -0.15 -0.04 -0.04 7.03 6.73 1dj8E1 ASN 40 HD22 -0.10 0.38 0.06 -0.04 7.74 8.04 1dj8E1 ASN 41 H -0.06 0.28 -0.22 -0.55 8.53 7.97 1dj8E1 ASN 41 HA -0.01 0.05 0.23 -0.75 4.76 4.27 1dj8E1 ASN 41 HB2 -0.03 0.19 0.08 -0.04 2.88 3.08 1dj8E1 ASN 41 HB3 -0.03 -0.03 -0.03 -0.04 2.79 2.66 1dj8E1 ASN 41 HD21 0.02 -0.05 -0.11 -0.04 7.03 6.85 1dj8E1 ASN 41 HD22 -0.00 -0.05 -0.23 -0.04 7.74 7.42 1dj8E1 LYS 42 H -0.03 0.07 -0.44 -0.55 8.42 7.47 1dj8E1 LYS 42 HA -0.02 -0.06 0.35 -0.75 4.32 3.84 1dj8E1 LYS 42 HB2 -0.01 0.09 -0.09 -0.04 1.87 1.82 1dj8E1 LYS 42 HB3 -0.01 -0.05 0.04 -0.04 1.79 1.72 1dj8E1 LYS 42 HG2 -0.02 0.25 -0.03 -0.04 1.46 1.61 1dj8E1 LYS 42 HG3 -0.02 -0.05 0.00 -0.04 1.46 1.36 1dj8E1 LYS 42 HD2 -0.02 -0.04 0.02 -0.04 1.69 1.62 1dj8E1 LYS 42 HD3 -0.02 -0.02 0.05 -0.04 1.68 1.65 1dj8E1 LYS 42 HE2 -0.02 0.05 0.03 -0.04 2.99 3.00 1dj8E1 LYS 42 HE3 -0.02 -0.03 0.02 -0.04 2.99 2.92 1dj8E1 ASP 43 H -0.02 0.27 0.07 -0.55 8.40 8.17 1dj8E1 ASP 43 HA -0.01 0.09 0.39 -0.75 4.63 4.34 1dj8E1 ASP 43 HB2 -0.01 0.04 -0.49 -0.04 2.71 2.22 1dj8E1 ASP 43 HB3 -0.01 -0.10 -0.02 -0.04 2.70 2.54 1dj8E1 LYS 44 H -0.01 0.22 0.08 -0.55 8.42 8.16 1dj8E1 LYS 44 HA -0.01 0.23 0.79 -0.75 4.32 4.57 1dj8E1 LYS 44 HB2 -0.01 -0.06 0.13 -0.04 1.87 1.89 1dj8E1 LYS 44 HB3 -0.01 0.01 0.07 -0.04 1.79 1.82 1dj8E1 LYS 44 HG2 -0.01 -0.02 -0.04 -0.04 1.46 1.35 1dj8E1 LYS 44 HG3 -0.01 0.03 0.00 -0.04 1.46 1.45 1dj8E1 LYS 44 HD2 -0.01 -0.01 0.01 -0.04 1.69 1.65 1dj8E1 LYS 44 HD3 -0.01 0.09 -0.10 -0.04 1.68 1.62 1dj8E1 LYS 44 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.91 1dj8E1 LYS 44 HE3 -0.01 0.02 -0.03 -0.04 2.99 2.92 1dj8E1 PRO 45 HA -0.02 0.09 0.42 -0.51 4.44 4.42 1dj8E1 PRO 45 HB2 -0.02 0.06 0.01 -0.04 2.28 2.28 1dj8E1 PRO 45 HB3 -0.03 0.08 0.09 -0.04 2.02 2.12 1dj8E1 PRO 45 HG2 -0.02 -0.07 0.11 -0.04 2.03 2.02 1dj8E1 PRO 45 HG3 -0.02 0.09 0.09 -0.04 2.03 2.14 1dj8E1 PRO 45 HD2 -0.02 0.10 0.27 -0.04 3.68 3.99 1dj8E1 PRO 45 HD3 -0.02 0.19 0.11 -0.04 3.65 3.89 1dj8E1 GLU 46 H -0.01 0.08 -0.27 -0.55 8.60 7.86 1dj8E1 GLU 46 HA -0.01 0.07 0.27 -0.75 4.29 3.87 1dj8E1 GLU 46 HB2 -0.01 0.03 -0.12 -0.04 2.09 1.95 1dj8E1 GLU 46 HB3 -0.01 0.02 0.08 -0.04 1.99 2.04 1dj8E1 GLU 46 HG2 -0.01 0.03 0.01 -0.04 2.34 2.34 1dj8E1 GLU 46 HG3 -0.01 -0.00 0.04 -0.04 2.34 2.33 1dj8E1 ASP 47 H -0.01 0.46 -0.56 -0.55 8.40 7.75 1dj8E1 ASP 47 HA 0.00 0.22 0.96 -0.75 4.63 5.05 1dj8E1 ASP 47 HB2 -0.00 -0.04 0.05 -0.04 2.71 2.68 1dj8E1 ASP 47 HB3 0.00 -0.01 0.09 -0.04 2.70 2.74 1dj8E1 ALA 48 H -0.01 0.35 -0.02 -0.55 8.40 8.18 1dj8E1 ALA 48 HA 0.01 -0.03 0.38 -0.75 4.34 3.95 1dj8E1 ALA 48 HB3 -0.01 0.00 0.03 -0.04 1.41 1.39 1dj8E1 VAL 49 H 0.04 0.14 0.21 -0.55 8.24 8.08 1dj8E1 VAL 49 HA 0.02 0.18 0.88 -0.75 4.13 4.46 1dj8E1 VAL 49 HB 0.07 -0.03 0.08 -0.04 2.12 2.19 1dj8E1 VAL 49 HG13 0.05 -0.03 -0.15 -0.04 0.97 0.80 1dj8E1 VAL 49 HG23 0.02 0.09 -0.05 -0.04 0.95 0.97 1dj8E1 LEU 50 H 0.01 0.23 0.11 -0.55 8.37 8.17 1dj8E1 LEU 50 HA -0.03 0.17 0.87 -0.75 4.35 4.61 1dj8E1 LEU 50 HB2 -0.03 0.08 -0.06 -0.04 1.64 1.58 1dj8E1 LEU 50 HB3 -0.02 0.01 0.13 -0.04 1.64 1.72 1dj8E1 LEU 50 HG -0.03 -0.11 -0.30 -0.04 1.64 1.15 1dj8E1 LEU 50 HD13 -0.10 0.00 -0.09 -0.04 0.93 0.70 1dj8E1 LEU 50 HD23 -0.03 0.01 -0.05 -0.04 0.89 0.78 1dj8E1 ASP 51 H -0.02 0.26 0.04 -0.55 8.40 8.13 1dj8E1 ASP 51 HA 0.04 0.16 0.78 -0.75 4.63 4.86 1dj8E1 ASP 51 HB2 0.18 0.13 0.03 -0.04 2.71 3.01 1dj8E1 ASP 51 HB3 0.16 0.03 0.20 -0.04 2.70 3.06 1dj8E1 VAL 52 H 0.00 0.31 0.12 -0.55 8.24 8.13 1dj8E1 VAL 52 HA -0.04 0.07 0.32 -0.75 4.13 3.72 1dj8E1 VAL 52 HB 0.01 0.01 0.12 -0.04 2.12 2.21 1dj8E1 VAL 52 HG13 0.00 0.02 -0.04 -0.04 0.97 0.90 1dj8E1 VAL 52 HG23 -0.01 0.04 0.02 -0.04 0.95 0.97 1dj8E1 GLN 53 H 0.03 0.10 -0.16 -0.55 8.47 7.90 1dj8E1 GLN 53 HA 0.02 0.11 0.48 -0.75 4.36 4.23 1dj8E1 GLN 53 HB2 0.04 0.01 0.09 -0.04 2.15 2.25 1dj8E1 GLN 53 HB3 0.06 -0.01 0.05 -0.04 2.02 2.09 1dj8E1 GLN 53 HG2 0.07 0.02 -0.10 -0.04 2.40 2.34 1dj8E1 GLN 53 HG3 0.04 0.01 0.05 -0.04 2.39 2.45 1dj8E1 GLN 53 HE21 0.03 0.02 0.00 -0.04 6.97 6.99 1dj8E1 GLN 53 HE22 0.03 -0.00 0.00 -0.04 7.69 7.68 1dj8E1 GLY 54 H 0.04 0.06 -0.33 -0.55 8.43 7.66 1dj8E1 GLY 54 HA2 0.20 0.08 0.38 -0.51 4.01 4.17 1dj8E1 GLY 54 HA3 -0.01 0.08 0.31 -0.51 4.01 3.88 1dj8E1 ILE 55 H -0.17 0.40 -0.10 -0.55 8.25 7.83 1dj8E1 ILE 55 HA -0.27 0.04 0.41 -0.75 4.18 3.60 1dj8E1 ILE 55 HB -0.08 0.09 0.11 -0.04 1.89 1.97 1dj8E1 ILE 55 HG12 -0.26 0.03 -0.03 -0.04 1.49 1.20 1dj8E1 ILE 55 HG13 -0.12 -0.01 -0.06 -0.04 1.21 0.98 1dj8E1 ILE 55 HG23 -0.04 0.00 -0.14 -0.04 0.93 0.71 1dj8E1 ILE 55 HD13 -0.25 0.01 -0.05 -0.04 0.88 0.55 1dj8E1 ALA 56 H -0.03 0.44 -0.17 -0.55 8.40 8.10 1dj8E1 ALA 56 HA 0.02 -0.01 0.40 -0.75 4.34 3.99 1dj8E1 ALA 56 HB3 0.02 0.04 0.12 -0.04 1.41 1.54 1dj8E1 THR 57 H 0.03 0.40 -0.24 -0.55 8.28 7.92 1dj8E1 THR 57 HA 0.06 0.05 0.59 -0.75 4.39 4.34 1dj8E1 THR 57 HB 0.13 0.06 0.17 -0.04 4.32 4.64 1dj8E1 THR 57 HG23 0.10 -0.01 -0.07 -0.04 1.22 1.20 1dj8E1 VAL 58 H 0.03 0.70 0.07 -0.55 8.24 8.48 1dj8E1 VAL 58 HA 0.11 0.04 0.39 -0.75 4.13 3.92 1dj8E1 VAL 58 HB 0.17 0.07 0.08 -0.04 2.12 2.40 1dj8E1 VAL 58 HG13 -0.23 -0.00 -0.06 -0.04 0.97 0.64 1dj8E1 VAL 58 HG23 0.19 -0.01 -0.15 -0.04 0.95 0.93 1dj8E1 THR 59 H 0.02 0.63 -0.16 -0.55 8.28 8.22 1dj8E1 THR 59 HA 0.12 -0.03 0.38 -0.75 4.39 4.10 1dj8E1 THR 59 HB 0.07 0.16 0.09 -0.04 4.32 4.60 1dj8E1 THR 59 HG23 0.21 -0.02 -0.21 -0.04 1.22 1.15 1dj8E1 PRO 60 HA 0.10 0.01 0.46 -0.51 4.44 4.50 1dj8E1 PRO 60 HB2 0.06 0.00 -0.00 -0.04 2.28 2.29 1dj8E1 PRO 60 HB3 0.05 -0.01 0.10 -0.04 2.02 2.12 1dj8E1 PRO 60 HG2 0.07 0.19 0.11 -0.04 2.03 2.36 1dj8E1 PRO 60 HG3 0.05 0.04 0.14 -0.04 2.03 2.22 1dj8E1 PRO 60 HD2 0.06 0.03 -0.41 -0.04 3.68 3.32 1dj8E1 PRO 60 HD3 0.06 0.08 0.10 -0.04 3.65 3.85 1dj8E1 ALA 61 H 0.09 0.40 -0.28 -0.55 8.40 8.05 1dj8E1 ALA 61 HA 0.07 0.01 0.45 -0.75 4.34 4.12 1dj8E1 ALA 61 HB3 0.08 0.04 0.07 -0.04 1.41 1.56 1dj8E1 ILE 62 H 0.11 0.59 -0.18 -0.55 8.25 8.22 1dj8E1 ILE 62 HA 0.10 0.01 0.46 -0.75 4.18 3.99 1dj8E1 ILE 62 HB 0.14 0.15 0.13 -0.04 1.89 2.27 1dj8E1 ILE 62 HG12 -0.01 -0.01 -0.12 -0.04 1.49 1.31 1dj8E1 ILE 62 HG13 0.05 0.06 -0.00 -0.04 1.21 1.28 1dj8E1 ILE 62 HG23 -0.01 -0.03 -0.19 -0.04 0.93 0.66 1dj8E1 ILE 62 HD13 -0.07 -0.02 -0.09 -0.04 0.88 0.66 1dj8E1 VAL 63 H 0.24 0.55 -0.07 -0.55 8.24 8.41 1dj8E1 VAL 63 HA 0.36 0.00 0.37 -0.75 4.13 4.11 1dj8E1 VAL 63 HB 0.12 0.11 0.18 -0.04 2.12 2.50 1dj8E1 VAL 63 HG13 0.03 -0.01 -0.10 -0.04 0.97 0.84 1dj8E1 VAL 63 HG23 0.12 0.03 -0.01 -0.04 0.95 1.04 1dj8E1 GLN 64 H 0.11 0.52 -0.29 -0.55 8.47 8.26 1dj8E1 GLN 64 HA 0.06 0.01 0.39 -0.75 4.36 4.06 1dj8E1 GLN 64 HB2 0.06 0.02 0.10 -0.04 2.15 2.29 1dj8E1 GLN 64 HB3 0.07 0.16 0.16 -0.04 2.02 2.36 1dj8E1 GLN 64 HG2 0.04 -0.01 -0.03 -0.04 2.40 2.36 1dj8E1 GLN 64 HG3 0.05 -0.02 -0.18 -0.04 2.39 2.20 1dj8E1 GLN 64 HE21 0.03 -0.02 -0.01 -0.04 6.97 6.92 1dj8E1 GLN 64 HE22 0.03 0.01 -0.02 -0.04 7.69 7.67 1dj8E1 ALA 65 H 0.10 0.59 -0.09 -0.55 8.40 8.45 1dj8E1 ALA 65 HA 0.06 0.02 0.41 -0.75 4.34 4.07 1dj8E1 ALA 65 HB3 0.07 0.01 0.08 -0.04 1.41 1.52 1dj8E1 CYS 66 H 0.15 0.75 -0.19 -0.55 8.50 8.67 1dj8E1 CYS 66 HA 0.13 0.04 0.34 -0.75 4.58 4.33 1dj8E1 CYS 66 HB2 0.30 0.16 0.08 -0.04 2.97 3.47 1dj8E1 CYS 66 HB3 0.22 -0.08 -0.11 -0.04 2.97 2.96 1dj8E1 THR 67 H 0.10 0.56 -0.23 -0.55 8.28 8.16 1dj8E1 THR 67 HA 0.05 -0.03 0.37 -0.75 4.39 4.03 1dj8E1 THR 67 HB 0.05 0.16 0.14 -0.04 4.32 4.62 1dj8E1 THR 67 HG23 0.02 -0.03 -0.05 -0.04 1.22 1.12 1dj8E1 GLN 68 H 0.06 0.41 -0.42 -0.55 8.47 7.97 1dj8E1 GLN 68 HA 0.03 0.07 0.57 -0.75 4.36 4.28 1dj8E1 GLN 68 HB2 0.04 0.13 0.08 -0.04 2.15 2.36 1dj8E1 GLN 68 HB3 0.03 -0.09 0.14 -0.04 2.02 2.06 1dj8E1 GLN 68 HG2 0.03 -0.07 -0.04 -0.04 2.40 2.29 1dj8E1 GLN 68 HG3 0.04 0.32 0.07 -0.04 2.39 2.78 1dj8E1 GLN 68 HE21 0.03 -0.05 -0.03 -0.04 6.97 6.88 1dj8E1 GLN 68 HE22 0.04 0.06 -0.09 -0.04 7.69 7.65 1dj8E1 ASP 69 H 0.06 0.48 -0.58 -0.55 8.40 7.81 1dj8E1 ASP 69 HA 0.04 0.03 0.62 -0.75 4.63 4.56 1dj8E1 ASP 69 HB2 0.04 0.13 -0.24 -0.04 2.71 2.60 1dj8E1 ASP 69 HB3 0.05 0.05 0.10 -0.04 2.70 2.87 1dj8E1 LYS 70 H 0.04 0.22 0.02 -0.55 8.42 8.15 1dj8E1 LYS 70 HA 0.07 0.13 0.41 -0.75 4.32 4.18 1dj8E1 LYS 70 HB2 0.03 -0.03 0.04 -0.04 1.87 1.87 1dj8E1 LYS 70 HB3 0.03 -0.08 0.05 -0.04 1.79 1.74 1dj8E1 LYS 70 HG2 0.03 0.10 0.08 -0.04 1.46 1.62 1dj8E1 LYS 70 HG3 0.02 -0.02 0.04 -0.04 1.46 1.46 1dj8E1 LYS 70 HD2 0.02 -0.10 -0.03 -0.04 1.69 1.54 1dj8E1 LYS 70 HD3 0.05 0.17 -0.10 -0.04 1.68 1.77 1dj8E1 LYS 70 HE2 0.02 -0.06 0.01 -0.04 2.99 2.92 1dj8E1 LYS 70 HE3 0.03 0.46 0.23 -0.04 2.99 3.67 1dj8E1 GLN 71 H 0.04 0.11 -0.18 -0.55 8.47 7.89 1dj8E1 GLN 71 HA 0.05 0.10 0.72 -0.75 4.36 4.47 1dj8E1 GLN 71 HB2 0.03 0.01 0.02 -0.04 2.15 2.18 1dj8E1 GLN 71 HB3 0.04 0.02 0.09 -0.04 2.02 2.12 1dj8E1 GLN 71 HG2 0.03 0.01 0.02 -0.04 2.40 2.41 1dj8E1 GLN 71 HG3 0.02 -0.02 0.01 -0.04 2.39 2.36 1dj8E1 GLN 71 HE21 0.02 0.01 0.01 -0.04 6.97 6.96 1dj8E1 GLN 71 HE22 0.02 -0.00 0.02 -0.04 7.69 7.69 1dj8E1 ALA 72 H 0.07 0.36 -0.29 -0.55 8.40 7.99 1dj8E1 ALA 72 HA 0.06 0.07 0.43 -0.75 4.34 4.14 1dj8E1 ALA 72 HB3 0.06 0.03 0.07 -0.04 1.41 1.53 1dj8E1 ASN 73 H 0.06 0.12 0.17 -0.55 8.53 8.33 1dj8E1 ASN 73 HA 0.14 0.21 0.63 -0.75 4.76 4.98 1dj8E1 ASN 73 HB2 0.06 0.08 0.13 -0.04 2.88 3.11 1dj8E1 ASN 73 HB3 0.05 -0.07 0.17 -0.04 2.79 2.89 1dj8E1 ASN 73 HD21 0.09 0.25 0.02 -0.04 7.03 7.35 1dj8E1 ASN 73 HD22 0.10 0.05 -0.01 -0.04 7.74 7.84 1dj8E1 PHE 74 H 0.31 0.61 0.16 -0.55 8.34 8.86 1dj8E1 PHE 74 HA 0.01 0.04 0.24 -0.75 4.62 4.16 1dj8E1 PHE 74 HB2 0.20 0.04 -0.39 -0.04 3.15 2.96 1dj8E1 PHE 74 HB3 0.16 0.11 -0.02 -0.04 3.06 3.27 1dj8E1 PHE 74 HD2 -0.17 0.03 -0.09 -0.04 7.28 7.00 1dj8E1 PHE 74 HE2 -0.96 0.04 -0.14 -0.04 7.38 6.28 1dj8E1 PHE 74 HZ -0.31 -0.04 -0.37 -0.04 7.32 6.56 1dj8E1 LYS 75 H 0.04 0.26 -0.04 -0.55 8.42 8.13 1dj8E1 LYS 75 HA -0.49 0.03 0.31 -0.75 4.32 3.42 1dj8E1 LYS 75 HB2 -0.15 0.02 0.03 -0.04 1.87 1.74 1dj8E1 LYS 75 HB3 -0.04 0.06 0.09 -0.04 1.79 1.86 1dj8E1 LYS 75 HG2 -0.08 0.04 -0.13 -0.04 1.46 1.24 1dj8E1 LYS 75 HG3 -0.05 0.00 -0.01 -0.04 1.46 1.36 1dj8E1 LYS 75 HD2 -0.01 0.01 -0.01 -0.04 1.69 1.64 1dj8E1 LYS 75 HD3 -0.05 0.06 -0.31 -0.04 1.68 1.34 1dj8E1 LYS 75 HE2 -0.01 -0.01 -0.03 -0.04 2.99 2.90 1dj8E1 LYS 75 HE3 -0.03 0.03 -0.07 -0.04 2.99 2.88 1dj8E1 ASP 76 H -0.05 0.11 -0.46 -0.55 8.40 7.45 1dj8E1 ASP 76 HA -0.06 0.09 0.38 -0.75 4.63 4.29 1dj8E1 ASP 76 HB2 -0.00 0.10 0.07 -0.04 2.71 2.84 1dj8E1 ASP 76 HB3 -0.01 0.01 -0.01 -0.04 2.70 2.64 1dj8E1 LYS 77 H -0.07 0.43 -0.10 -0.55 8.42 8.13 1dj8E1 LYS 77 HA -0.02 0.03 0.46 -0.75 4.32 4.04 1dj8E1 LYS 77 HB2 -0.02 0.12 0.10 -0.04 1.87 2.03 1dj8E1 LYS 77 HB3 -0.01 -0.03 -0.11 -0.04 1.79 1.60 1dj8E1 LYS 77 HG2 0.03 -0.03 -0.05 -0.04 1.46 1.38 1dj8E1 LYS 77 HG3 0.07 0.01 -0.13 -0.04 1.46 1.37 1dj8E1 LYS 77 HD2 0.05 -0.03 -0.09 -0.04 1.69 1.58 1dj8E1 LYS 77 HD3 0.03 -0.03 0.00 -0.04 1.68 1.64 1dj8E1 LYS 77 HE2 0.06 0.09 -0.16 -0.04 2.99 2.94 1dj8E1 LYS 77 HE3 0.05 0.01 -0.08 -0.04 2.99 2.93 1dj8E1 VAL 78 H -0.32 0.53 -0.20 -0.55 8.24 7.70 1dj8E1 VAL 78 HA -0.20 -0.01 0.36 -0.75 4.13 3.53 1dj8E1 VAL 78 HB -0.37 0.19 0.10 -0.04 2.12 2.00 1dj8E1 VAL 78 HG13 -0.21 -0.01 -0.17 -0.04 0.97 0.54 1dj8E1 VAL 78 HG23 -0.97 0.02 -0.08 -0.04 0.95 -0.12 1dj8E1 LYS 79 H -0.11 0.51 -0.13 -0.55 8.42 8.13 1dj8E1 LYS 79 HA 0.06 -0.00 0.31 -0.75 4.32 3.93 1dj8E1 LYS 79 HB2 -0.03 0.02 0.08 -0.04 1.87 1.89 1dj8E1 LYS 79 HB3 -0.03 0.09 0.10 -0.04 1.79 1.92 1dj8E1 LYS 79 HG2 0.02 -0.05 -0.05 -0.04 1.46 1.35 1dj8E1 LYS 79 HG3 0.02 0.02 0.00 -0.04 1.46 1.46 1dj8E1 LYS 79 HD2 -0.01 -0.02 -0.02 -0.04 1.69 1.60 1dj8E1 LYS 79 HD3 -0.01 -0.00 -0.10 -0.04 1.68 1.53 1dj8E1 LYS 79 HE2 -0.01 0.05 -0.02 -0.04 2.99 2.97 1dj8E1 LYS 79 HE3 -0.01 -0.03 -0.02 -0.04 2.99 2.88 1dj8E1 GLY 80 H -0.02 0.43 -0.29 -0.55 8.43 8.01 1dj8E1 GLY 80 HA2 0.01 0.03 0.41 -0.51 4.01 3.94 1dj8E1 GLY 80 HA3 0.01 -0.01 0.30 -0.51 4.01 3.80 1dj8E1 GLU 81 H 0.04 0.66 -0.03 -0.55 8.60 8.72 1dj8E1 GLU 81 HA 0.06 0.04 0.36 -0.75 4.29 4.00 1dj8E1 GLU 81 HB2 0.07 0.05 0.06 -0.04 2.09 2.23 1dj8E1 GLU 81 HB3 0.10 -0.07 -0.05 -0.04 1.99 1.92 1dj8E1 GLU 81 HG2 0.03 0.13 0.04 -0.04 2.34 2.50 1dj8E1 GLU 81 HG3 0.06 -0.07 -0.16 -0.04 2.34 2.13 1dj8E1 TRP 82 H 0.23 0.54 -0.20 -0.55 7.97 7.99 1dj8E1 TRP 82 HA -0.02 -0.03 0.40 -0.75 4.62 4.22 1dj8E1 TRP 82 HB2 -0.04 0.02 0.05 -0.04 3.23 3.21 1dj8E1 TRP 82 HB3 -0.04 0.11 0.04 -0.04 3.23 3.29 1dj8E1 TRP 82 HD1 -0.04 0.05 -0.07 -0.04 7.22 7.12 1dj8E1 TRP 82 HE1 -0.02 0.01 -0.03 -0.04 10.20 10.12 1dj8E1 TRP 82 HE3 -0.01 0.04 0.05 -0.04 7.59 7.64 1dj8E1 TRP 82 HZ2 -0.01 -0.04 0.00 -0.04 7.44 7.36 1dj8E1 TRP 82 HZ3 0.00 0.02 0.06 -0.04 7.13 7.18 1dj8E1 TRP 82 HH2 0.00 -0.08 0.04 -0.04 7.19 7.12 1dj8E1 ASP 83 H 0.07 0.59 -0.26 -0.55 8.40 8.26 1dj8E1 ASP 83 HA -0.24 -0.06 0.60 -0.75 4.63 4.17 1dj8E1 ASP 83 HB2 -0.03 0.12 0.29 -0.04 2.71 3.06 1dj8E1 ASP 83 HB3 -0.07 -0.12 0.12 -0.04 2.70 2.59 1dj8E1 LYS 84 H -0.20 0.11 -0.04 -0.55 8.42 7.74 1dj8E1 LYS 84 HA -0.06 0.00 0.34 -0.75 4.32 3.85 1dj8E1 LYS 84 HB2 0.01 0.24 -0.16 -0.04 1.87 1.92 1dj8E1 LYS 84 HB3 -0.00 -0.07 -0.06 -0.04 1.79 1.62 1dj8E1 LYS 84 HG2 -0.01 -0.14 0.15 -0.04 1.46 1.41 1dj8E1 LYS 84 HG3 -0.01 0.53 0.25 -0.04 1.46 2.19 1dj8E1 LYS 84 HD2 0.03 -0.02 -0.05 -0.04 1.69 1.60 1dj8E1 LYS 84 HD3 0.01 -0.08 -0.02 -0.04 1.68 1.56 1dj8E1 LYS 84 HE2 0.00 -0.05 0.00 -0.04 2.99 2.90 1dj8E1 LYS 84 HE3 0.01 0.05 -0.04 -0.04 2.99 2.97 1dj8E1 ILE 85 H -0.07 0.51 0.06 -0.55 8.25 8.20 1dj8E1 ILE 85 HA -0.04 0.06 0.42 -0.75 4.18 3.86 1dj8E1 ILE 85 HB -0.08 0.08 0.15 -0.04 1.89 2.00 1dj8E1 ILE 85 HG12 0.14 0.28 0.09 -0.04 1.49 1.96 1dj8E1 ILE 85 HG13 0.28 -0.09 -0.01 -0.04 1.21 1.36 1dj8E1 ILE 85 HG23 0.13 -0.03 0.14 -0.04 0.93 1.13 1dj8E1 ILE 85 HD13 0.07 -0.01 -0.05 -0.04 0.88 0.85 1dj8E1 LYS 86 H -0.24 -0.41 -1.22 -0.55 8.42 6.00 1dj8E1 LYS 86 HA -0.29 0.13 0.79 -0.75 4.32 4.19 1dj8E1 LYS 86 HB2 -0.32 -0.28 0.20 -0.04 1.87 1.43 1dj8E1 LYS 86 HB3 -0.30 -0.00 0.03 -0.04 1.79 1.48 1dj8E1 LYS 86 HG2 -1.11 0.27 -0.07 -0.04 1.46 0.51 1dj8E1 LYS 86 HG3 -0.77 -0.03 -0.04 -0.04 1.46 0.57 1dj8E1 LYS 86 HD2 -1.08 -0.05 -0.05 -0.04 1.69 0.47 1dj8E1 LYS 86 HD3 -0.43 -0.04 -0.00 -0.04 1.68 1.17 1dj8E1 LYS 86 HE2 -0.39 -0.11 0.03 -0.04 2.99 2.48 1dj8E1 LYS 86 HE3 -0.41 0.11 0.25 -0.04 2.99 2.90 1dj8E1 LYS 87 H -0.17 -0.03 -0.04 -0.55 8.42 7.62 1dj8E1 LYS 87 HA -0.09 0.08 0.17 -0.75 4.32 3.73 1dj8E1 LYS 87 HB2 -0.08 0.06 -0.05 -0.04 1.87 1.77 1dj8E1 LYS 87 HB3 -0.06 0.03 0.03 -0.04 1.79 1.75 1dj8E1 LYS 87 HG2 -0.08 0.02 -0.00 -0.04 1.46 1.36 1dj8E1 LYS 87 HG3 -0.12 -0.09 0.03 -0.04 1.46 1.23 1dj8E1 LYS 87 HD2 -0.07 0.00 -0.00 -0.04 1.69 1.58 1dj8E1 LYS 87 HD3 -0.07 0.08 -0.07 -0.04 1.68 1.58 1dj8E1 LYS 87 HE2 -0.04 0.01 -0.01 -0.04 2.99 2.90 1dj8E1 LYS 87 HE3 -0.04 -0.03 -0.00 -0.04 2.99 2.88