============================================================================= 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. HIS 4 0.900 -4.194 7.277 -3.777 -99.200 -91.000 TYR 24 0.840 4.068 0.527 2.619 -99.200 -91.000 TRP 27 1.040 0.250 -7.067 -4.981 -99.200 -91.000 TRP6 27 1.020 1.577 -5.141 -5.277 -99.200 -91.000 TRP 28 1.040 -2.510 -10.589 1.668 -99.200 -91.000 TRP6 28 1.020 -2.205 -8.368 2.393 -99.200 -91.000 HIS 31 0.900 -8.848 -17.475 4.283 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je9A7 LEU 1 HA -0.03 -0.04 0.18 -0.75 4.35 3.70 1je9A7 LEU 1 HB2 -0.02 0.12 0.02 -0.04 1.64 1.72 1je9A7 LEU 1 HB3 -0.04 -0.11 -0.12 -0.04 1.64 1.33 1je9A7 LEU 1 HG -0.02 -0.00 -0.01 -0.04 1.64 1.56 1je9A7 LEU 1 HD13 -0.01 0.03 -0.10 -0.04 0.93 0.80 1je9A7 LEU 1 HD23 -0.05 -0.02 -0.21 -0.04 0.89 0.57 1je9A7 GLU 2 H -0.06 0.08 0.03 -0.55 8.60 8.10 1je9A7 GLU 2 HA -0.07 0.48 1.16 -0.75 4.29 5.10 1je9A7 GLU 2 HB2 -0.06 -0.08 0.14 -0.04 2.09 2.05 1je9A7 GLU 2 HB3 -0.10 -0.03 0.25 -0.04 1.99 2.06 1je9A7 GLU 2 HG2 -0.05 0.14 0.02 -0.04 2.34 2.41 1je9A7 GLU 2 HG3 -0.04 0.00 -0.10 -0.04 2.34 2.16 1je9A7 CYS 3 H -0.10 0.20 -0.13 -0.55 8.50 7.92 1je9A7 CYS 3 HA -0.21 -0.05 0.60 -0.75 4.58 4.17 1je9A7 CYS 3 HB2 -0.09 0.03 -0.04 -0.04 2.97 2.83 1je9A7 CYS 3 HB3 -0.09 -0.04 0.21 -0.04 2.97 3.01 1je9A7 HIS 4 H -0.04 0.11 0.17 -0.55 8.41 8.09 1je9A7 HIS 4 HA -0.02 0.22 0.94 -0.75 4.63 5.01 1je9A7 HIS 4 HB2 -0.02 0.04 -0.08 -0.04 3.26 3.16 1je9A7 HIS 4 HB3 -0.02 -0.01 0.09 -0.04 3.20 3.22 1je9A7 HIS 4 HD2 -0.02 -0.11 -0.16 -0.04 6.97 6.64 1je9A7 HIS 4 HE1 -0.01 -0.01 -0.00 -0.04 7.75 7.68 1je9A7 ASN 5 H 0.11 0.25 -0.17 -0.55 8.53 8.18 1je9A7 ASN 5 HA 0.04 0.08 0.44 -0.75 4.76 4.56 1je9A7 ASN 5 HB2 0.02 0.01 0.06 -0.04 2.88 2.94 1je9A7 ASN 5 HB3 0.00 0.06 -0.31 -0.04 2.79 2.50 1je9A7 ASN 5 HD21 0.00 -0.01 -0.19 -0.04 7.03 6.79 1je9A7 ASN 5 HD22 0.01 0.08 -0.23 -0.04 7.74 7.57 1je9A7 GLN 6 H 0.04 0.16 -0.01 -0.55 8.47 8.12 1je9A7 GLN 6 HA 0.01 0.15 0.91 -0.75 4.36 4.68 1je9A7 GLN 6 HB2 -0.03 0.33 -0.06 -0.04 2.15 2.35 1je9A7 GLN 6 HB3 -0.01 -0.07 -0.02 -0.04 2.02 1.88 1je9A7 GLN 6 HG2 -0.06 -0.13 0.13 -0.04 2.40 2.30 1je9A7 GLN 6 HG3 -0.04 0.02 0.17 -0.04 2.39 2.50 1je9A7 GLN 6 HE21 -0.26 -0.08 0.10 -0.04 6.97 6.69 1je9A7 GLN 6 HE22 -0.16 0.01 0.03 -0.04 7.69 7.54 1je9A7 GLN 7 H 0.02 0.11 0.13 -0.55 8.47 8.18 1je9A7 GLN 7 HA 0.02 0.47 0.64 -0.75 4.36 4.73 1je9A7 GLN 7 HB2 0.04 -0.13 0.14 -0.04 2.15 2.16 1je9A7 GLN 7 HB3 0.06 -0.02 0.09 -0.04 2.02 2.11 1je9A7 GLN 7 HG2 0.02 0.03 0.01 -0.04 2.40 2.42 1je9A7 GLN 7 HG3 0.04 -0.03 -0.01 -0.04 2.39 2.34 1je9A7 GLN 7 HE21 0.07 -0.04 0.01 -0.04 6.97 6.97 1je9A7 GLN 7 HE22 0.05 0.02 0.02 -0.04 7.69 7.74 1je9A7 SER 8 H -0.03 0.04 0.16 -0.55 8.46 8.08 1je9A7 SER 8 HA -0.07 -0.03 0.47 -0.75 4.49 4.11 1je9A7 SER 8 HB2 -0.02 -0.05 -0.01 -0.04 3.95 3.83 1je9A7 SER 8 HB3 -0.02 0.24 -0.06 -0.04 3.93 4.04 1je9A7 SER 9 H -0.04 0.43 0.28 -0.55 8.46 8.58 1je9A7 SER 9 HA -0.08 0.07 0.32 -0.75 4.49 4.05 1je9A7 SER 9 HB2 -0.08 0.10 -0.38 -0.04 3.95 3.55 1je9A7 SER 9 HB3 -0.06 -0.15 0.05 -0.04 3.93 3.73 1je9A7 GLN 10 H -0.04 0.02 0.10 -0.55 8.47 8.00 1je9A7 GLN 10 HA -0.04 0.08 0.40 -0.75 4.36 4.04 1je9A7 GLN 10 HB2 -0.03 -0.01 0.12 -0.04 2.15 2.19 1je9A7 GLN 10 HB3 -0.03 -0.06 0.15 -0.04 2.02 2.05 1je9A7 GLN 10 HG2 -0.04 0.02 0.03 -0.04 2.40 2.37 1je9A7 GLN 10 HG3 -0.03 0.01 0.05 -0.04 2.39 2.38 1je9A7 GLN 10 HE21 -0.02 0.01 0.05 -0.04 6.97 6.97 1je9A7 GLN 10 HE22 -0.02 0.01 0.05 -0.04 7.69 7.69 1je9A7 ALA 11 H -0.03 0.04 0.14 -0.55 8.40 8.01 1je9A7 ALA 11 HA -0.02 -0.02 0.40 -0.75 4.34 3.96 1je9A7 ALA 11 HB3 -0.01 -0.01 0.05 -0.04 1.41 1.40 1je9A7 PRO 12 HA -0.06 0.08 0.32 -0.51 4.44 4.27 1je9A7 PRO 12 HB2 -0.02 -0.00 -0.03 -0.04 2.28 2.19 1je9A7 PRO 12 HB3 -0.05 0.02 0.10 -0.04 2.02 2.05 1je9A7 PRO 12 HG2 -0.03 0.02 0.07 -0.04 2.03 2.04 1je9A7 PRO 12 HG3 -0.06 0.08 0.07 -0.04 2.03 2.08 1je9A7 PRO 12 HD2 -0.02 0.08 0.18 -0.04 3.68 3.88 1je9A7 PRO 12 HD3 -0.03 -0.03 0.16 -0.04 3.65 3.70 1je9A7 THR 13 H -0.01 0.20 0.23 -0.55 8.28 8.15 1je9A7 THR 13 HA 0.03 0.12 0.54 -0.75 4.39 4.34 1je9A7 THR 13 HB 0.04 -0.21 -0.37 -0.04 4.32 3.74 1je9A7 THR 13 HG23 0.02 0.01 0.05 -0.04 1.22 1.27 1je9A7 THR 14 H 0.04 0.30 0.17 -0.55 8.28 8.25 1je9A7 THR 14 HA 0.07 0.05 0.70 -0.75 4.39 4.46 1je9A7 THR 14 HB 0.01 -0.02 -0.07 -0.04 4.32 4.20 1je9A7 THR 14 HG23 -0.18 0.01 0.03 -0.04 1.22 1.04 1je9A7 LYS 15 H -0.06 0.60 0.12 -0.55 8.42 8.53 1je9A7 LYS 15 HA -0.01 0.16 0.66 -0.75 4.32 4.38 1je9A7 LYS 15 HB2 -0.01 -0.06 -0.31 -0.04 1.87 1.45 1je9A7 LYS 15 HB3 -0.02 -0.01 -0.04 -0.04 1.79 1.68 1je9A7 LYS 15 HG2 -0.00 0.11 0.16 -0.04 1.46 1.69 1je9A7 LYS 15 HG3 0.00 -0.01 -0.06 -0.04 1.46 1.35 1je9A7 LYS 15 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.66 1je9A7 LYS 15 HD3 -0.01 -0.01 0.08 -0.04 1.68 1.70 1je9A7 LYS 15 HE2 -0.01 0.01 0.12 -0.04 2.99 3.07 1je9A7 LYS 15 HE3 -0.00 0.02 0.07 -0.04 2.99 3.04 1je9A7 THR 16 H -0.02 0.21 0.15 -0.55 8.28 8.07 1je9A7 THR 16 HA -0.04 0.32 0.88 -0.75 4.39 4.80 1je9A7 THR 16 HB -0.02 -0.09 -0.00 -0.04 4.32 4.17 1je9A7 THR 16 HG23 -0.02 -0.01 -0.04 -0.04 1.22 1.10 1je9A7 CYS 17 H -0.03 0.45 0.16 -0.55 8.50 8.54 1je9A7 CYS 17 HA -0.01 0.13 1.01 -0.75 4.58 4.96 1je9A7 CYS 17 HB2 -0.02 0.11 0.09 -0.04 2.97 3.11 1je9A7 CYS 17 HB3 -0.01 -0.20 0.06 -0.04 2.97 2.79 1je9A7 SER 18 H -0.00 0.18 0.10 -0.55 8.46 8.18 1je9A7 SER 18 HA -0.00 0.28 0.75 -0.75 4.49 4.76 1je9A7 SER 18 HB2 -0.00 0.02 0.23 -0.04 3.95 4.15 1je9A7 SER 18 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98 1je9A7 GLY 19 H -0.00 -0.03 -0.52 -0.55 8.43 7.33 1je9A7 GLY 19 HA2 0.00 0.20 0.80 -0.51 4.01 4.50 1je9A7 GLY 19 HA3 0.00 -0.05 0.26 -0.51 4.01 3.72 1je9A7 GLU 20 H 0.00 -0.09 0.04 -0.55 8.60 8.00 1je9A7 GLU 20 HA 0.01 0.09 0.39 -0.75 4.29 4.03 1je9A7 GLU 20 HB2 0.01 -0.07 0.06 -0.04 2.09 2.04 1je9A7 GLU 20 HB3 0.01 0.01 -0.00 -0.04 1.99 1.97 1je9A7 GLU 20 HG2 0.04 0.16 -0.28 -0.04 2.34 2.22 1je9A7 GLU 20 HG3 0.03 -0.01 0.03 -0.04 2.34 2.34 1je9A7 THR 21 H 0.02 0.02 0.13 -0.55 8.28 7.90 1je9A7 THR 21 HA 0.01 0.27 0.90 -0.75 4.39 4.81 1je9A7 THR 21 HB 0.02 -0.10 0.12 -0.04 4.32 4.32 1je9A7 THR 21 HG23 0.01 -0.00 -0.04 -0.04 1.22 1.15 1je9A7 ASN 22 H 0.03 0.00 0.20 -0.55 8.53 8.21 1je9A7 ASN 22 HA 0.02 0.21 1.01 -0.75 4.76 5.24 1je9A7 ASN 22 HB2 0.06 0.18 0.04 -0.04 2.88 3.12 1je9A7 ASN 22 HB3 0.03 -0.02 -0.02 -0.04 2.79 2.74 1je9A7 ASN 22 HD21 0.08 0.16 -0.20 -0.04 7.03 7.02 1je9A7 ASN 22 HD22 0.05 -0.04 -0.10 -0.04 7.74 7.61 1je9A7 CYS 23 H 0.03 0.61 0.46 -0.55 8.50 9.05 1je9A7 CYS 23 HA -0.04 -0.05 1.19 -0.75 4.58 4.93 1je9A7 CYS 23 HB2 -0.02 0.00 0.20 -0.04 2.97 3.11 1je9A7 CYS 23 HB3 -0.08 -0.01 0.36 -0.04 2.97 3.19 1je9A7 TYR 24 H -0.26 0.35 0.41 -0.55 8.29 8.23 1je9A7 TYR 24 HA 0.08 0.17 0.77 -0.75 4.56 4.82 1je9A7 TYR 24 HB2 0.06 -0.09 -0.13 -0.04 3.06 2.86 1je9A7 TYR 24 HB3 0.04 0.21 -0.22 -0.04 2.98 2.97 1je9A7 TYR 24 HD2 0.07 0.11 -0.65 -0.04 7.15 6.64 1je9A7 TYR 24 HE2 0.06 0.01 -0.50 -0.04 6.85 6.38 1je9A7 LYS 25 H 0.40 0.33 0.18 -0.55 8.42 8.78 1je9A7 LYS 25 HA 0.36 0.19 0.86 -0.75 4.32 4.97 1je9A7 LYS 25 HB2 0.24 -0.10 -0.17 -0.04 1.87 1.80 1je9A7 LYS 25 HB3 0.55 -0.04 0.09 -0.04 1.79 2.35 1je9A7 LYS 25 HG2 0.19 0.03 0.15 -0.04 1.46 1.80 1je9A7 LYS 25 HG3 0.11 0.12 0.04 -0.04 1.46 1.68 1je9A7 LYS 25 HD2 0.36 -0.12 -0.22 -0.04 1.69 1.68 1je9A7 LYS 25 HD3 0.35 0.08 -0.11 -0.04 1.68 1.96 1je9A7 LYS 25 HE2 -0.08 -0.05 -0.10 -0.04 2.99 2.72 1je9A7 LYS 25 HE3 -0.08 0.29 -0.15 -0.04 2.99 3.01 1je9A7 LYS 26 H 0.42 0.71 0.32 -0.55 8.42 9.32 1je9A7 LYS 26 HA -0.12 0.20 1.11 -0.75 4.32 4.75 1je9A7 LYS 26 HB2 0.31 -0.02 -0.02 -0.04 1.87 2.11 1je9A7 LYS 26 HB3 0.00 0.01 0.08 -0.04 1.79 1.84 1je9A7 LYS 26 HG2 0.31 -0.07 -0.21 -0.04 1.46 1.46 1je9A7 LYS 26 HG3 0.40 0.04 -0.03 -0.04 1.46 1.83 1je9A7 LYS 26 HD2 0.28 -0.04 -0.12 -0.04 1.69 1.76 1je9A7 LYS 26 HD3 -0.01 0.04 -0.13 -0.04 1.68 1.54 1je9A7 LYS 26 HE2 0.25 -0.01 -0.23 -0.04 2.99 2.97 1je9A7 LYS 26 HE3 0.39 -0.02 -0.24 -0.04 2.99 3.08 1je9A7 TRP 27 H -0.27 0.73 0.34 -0.55 7.97 8.23 1je9A7 TRP 27 HA -0.31 0.14 0.76 -0.75 4.62 4.46 1je9A7 TRP 27 HB2 -0.19 0.04 0.21 -0.04 3.23 3.26 1je9A7 TRP 27 HB3 -0.11 0.05 0.05 -0.04 3.23 3.19 1je9A7 TRP 27 HD1 -0.01 0.00 -0.17 -0.04 7.22 7.00 1je9A7 TRP 27 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.11 1je9A7 TRP 27 HE3 0.05 -0.03 -0.73 -0.04 7.59 6.85 1je9A7 TRP 27 HZ2 0.03 -0.02 -0.07 -0.04 7.44 7.34 1je9A7 TRP 27 HZ3 0.07 0.10 -0.14 -0.04 7.13 7.12 1je9A7 TRP 27 HH2 0.04 -0.00 -0.10 -0.04 7.19 7.09 1je9A7 TRP 28 H -0.46 0.45 0.42 -0.55 7.97 7.82 1je9A7 TRP 28 HA 0.04 0.18 0.74 -0.75 4.62 4.83 1je9A7 TRP 28 HB2 0.01 -0.03 0.05 -0.04 3.23 3.22 1je9A7 TRP 28 HB3 -0.03 0.02 -0.06 -0.04 3.23 3.11 1je9A7 TRP 28 HD1 0.03 0.01 -0.31 -0.04 7.22 6.90 1je9A7 TRP 28 HE1 0.03 -0.02 -0.12 -0.04 10.20 10.05 1je9A7 TRP 28 HE3 0.00 0.03 -0.40 -0.04 7.59 7.18 1je9A7 TRP 28 HZ2 0.04 0.00 -0.10 -0.04 7.44 7.34 1je9A7 TRP 28 HZ3 0.06 0.03 -0.25 -0.04 7.13 6.93 1je9A7 TRP 28 HH2 0.06 0.01 -0.15 -0.04 7.19 7.07 1je9A7 SER 29 H 0.33 0.21 0.09 -0.55 8.46 8.54 1je9A7 SER 29 HA 0.05 0.29 1.21 -0.75 4.49 5.29 1je9A7 SER 29 HB2 0.12 -0.05 0.08 -0.04 3.95 4.07 1je9A7 SER 29 HB3 0.10 0.02 0.12 -0.04 3.93 4.13 1je9A7 ASP 30 H 0.13 0.34 0.17 -0.55 8.40 8.49 1je9A7 ASP 30 HA 0.20 0.21 0.79 -0.75 4.63 5.08 1je9A7 ASP 30 HB2 0.20 -0.14 0.16 -0.04 2.71 2.88 1je9A7 ASP 30 HB3 0.37 0.05 0.00 -0.04 2.70 3.07 1je9A7 HIS 31 H 0.32 0.13 0.15 -0.55 8.41 8.46 1je9A7 HIS 31 HA 0.05 0.14 0.39 -0.75 4.63 4.45 1je9A7 HIS 31 HB2 0.03 0.06 0.05 -0.04 3.26 3.37 1je9A7 HIS 31 HB3 0.04 0.02 0.14 -0.04 3.20 3.35 1je9A7 HIS 31 HD2 0.03 0.05 -0.12 -0.04 6.97 6.88 1je9A7 HIS 31 HE1 0.06 0.03 0.01 -0.04 7.75 7.80 1je9A7 ARG 32 H -0.83 -0.02 -0.18 -0.55 8.46 6.88 1je9A7 ARG 32 HA -0.17 0.10 0.42 -0.75 4.34 3.94 1je9A7 ARG 32 HB2 -0.33 -0.09 0.01 -0.04 1.90 1.45 1je9A7 ARG 32 HB3 -0.13 0.05 -0.08 -0.04 1.80 1.59 1je9A7 ARG 32 HG2 -0.24 0.01 -0.00 -0.04 1.67 1.40 1je9A7 ARG 32 HG3 -0.24 -0.02 -0.00 -0.04 1.67 1.37 1je9A7 ARG 32 HD2 -0.04 0.04 0.03 -0.04 3.22 3.20 1je9A7 ARG 32 HD3 0.00 0.00 -0.00 -0.04 3.22 3.18 1je9A7 GLY 33 H -0.08 0.00 -0.50 -0.55 8.43 7.30 1je9A7 GLY 33 HA2 -0.02 0.11 0.22 -0.51 4.01 3.80 1je9A7 GLY 33 HA3 -0.05 0.08 0.67 -0.51 4.01 4.20 1je9A7 THR 34 H -0.09 0.24 0.17 -0.55 8.28 8.05 1je9A7 THR 34 HA -0.17 0.23 1.19 -0.75 4.39 4.89 1je9A7 THR 34 HB -0.11 -0.01 0.08 -0.04 4.32 4.23 1je9A7 THR 34 HG23 -0.08 -0.02 0.09 -0.04 1.22 1.17 1je9A7 ILE 35 H -0.72 0.39 0.36 -0.55 8.25 7.72 1je9A7 ILE 35 HA -0.35 0.28 0.99 -0.75 4.18 4.35 1je9A7 ILE 35 HB -1.98 -0.05 -0.01 -0.04 1.89 -0.19 1je9A7 ILE 35 HG12 -0.16 0.14 -0.20 -0.04 1.49 1.23 1je9A7 ILE 35 HG13 -0.30 -0.12 -0.44 -0.04 1.21 0.31 1je9A7 ILE 35 HG23 -0.20 0.00 0.02 -0.04 0.93 0.72 1je9A7 ILE 35 HD13 0.32 -0.01 -0.10 -0.04 0.88 1.06 1je9A7 ILE 36 H -0.26 0.13 0.19 -0.55 8.25 7.76 1je9A7 ILE 36 HA -0.05 0.33 1.12 -0.75 4.18 4.83 1je9A7 ILE 36 HB 0.01 0.09 -0.01 -0.04 1.89 1.94 1je9A7 ILE 36 HG12 -0.13 0.06 -0.07 -0.04 1.49 1.30 1je9A7 ILE 36 HG13 -0.09 -0.18 0.05 -0.04 1.21 0.95 1je9A7 ILE 36 HG23 -0.13 0.03 -0.21 -0.04 0.93 0.59 1je9A7 ILE 36 HD13 -0.07 0.04 -0.10 -0.04 0.88 0.71 1je9A7 GLU 37 H 0.23 0.59 0.29 -0.55 8.60 9.16 1je9A7 GLU 37 HA 0.12 0.19 0.88 -0.75 4.29 4.73 1je9A7 GLU 37 HB2 0.27 0.11 0.00 -0.04 2.09 2.43 1je9A7 GLU 37 HB3 0.24 -0.03 0.01 -0.04 1.99 2.17 1je9A7 GLU 37 HG2 0.57 -0.08 -0.18 -0.04 2.34 2.61 1je9A7 GLU 37 HG3 0.53 0.02 -0.04 -0.04 2.34 2.80 1je9A7 ARG 38 H 0.12 0.12 0.10 -0.55 8.46 8.24 1je9A7 ARG 38 HA 0.07 0.22 0.89 -0.75 4.34 4.76 1je9A7 ARG 38 HB2 -0.01 0.04 0.12 -0.04 1.90 2.00 1je9A7 ARG 38 HB3 -0.05 0.05 0.26 -0.04 1.80 2.02 1je9A7 ARG 38 HG2 0.09 -0.02 -0.72 -0.04 1.67 0.99 1je9A7 ARG 38 HG3 0.05 -0.27 -0.30 -0.04 1.67 1.12 1je9A7 ARG 38 HD2 0.10 -0.20 -0.17 -0.04 3.22 2.91 1je9A7 ARG 38 HD3 0.08 0.18 0.07 -0.04 3.22 3.51 1je9A7 GLY 39 H -0.52 0.33 0.28 -0.55 8.43 7.98 1je9A7 GLY 39 HA2 -0.17 0.05 0.32 -0.51 4.01 3.70 1je9A7 GLY 39 HA3 -0.36 0.11 0.39 -0.51 4.01 3.64 1je9A7 CYS 40 H -0.06 0.19 0.09 -0.55 8.50 8.17 1je9A7 CYS 40 HA -0.09 0.17 1.06 -0.75 4.58 4.96 1je9A7 CYS 40 HB2 -0.02 -0.02 0.16 -0.04 2.97 3.05 1je9A7 CYS 40 HB3 0.00 -0.02 0.07 -0.04 2.97 2.98 1je9A7 GLY 41 H 0.10 0.29 0.26 -0.55 8.43 8.54 1je9A7 GLY 41 HA2 0.10 -0.02 0.30 -0.51 4.01 3.88 1je9A7 GLY 41 HA3 0.17 0.07 0.64 -0.51 4.01 4.38 1je9A7 CYS 42 H 0.08 0.11 -0.05 -0.55 8.50 8.09 1je9A7 CYS 42 HA 0.04 0.12 0.43 -0.75 4.58 4.41 1je9A7 CYS 42 HB2 0.07 0.05 -0.26 -0.04 2.97 2.79 1je9A7 CYS 42 HB3 0.03 -0.04 0.10 -0.04 2.97 3.01 1je9A7 PRO 43 HA -0.06 0.08 0.45 -0.51 4.44 4.40 1je9A7 PRO 43 HB2 -0.13 0.05 0.10 -0.04 2.28 2.26 1je9A7 PRO 43 HB3 -0.07 -0.01 0.05 -0.04 2.02 1.95 1je9A7 PRO 43 HG2 -0.41 0.14 -0.17 -0.04 2.03 1.56 1je9A7 PRO 43 HG3 -0.25 0.01 -0.10 -0.04 2.03 1.65 1je9A7 PRO 43 HD2 -0.56 0.13 -0.15 -0.04 3.68 3.06 1je9A7 PRO 43 HD3 -0.08 -0.01 -0.15 -0.04 3.65 3.37 1je9A7 LYS 44 H -0.09 0.04 0.09 -0.55 8.42 7.90 1je9A7 LYS 44 HA -0.09 0.23 0.72 -0.75 4.32 4.42 1je9A7 LYS 44 HB2 -0.07 -0.01 0.16 -0.04 1.87 1.91 1je9A7 LYS 44 HB3 -0.06 0.02 0.04 -0.04 1.79 1.74 1je9A7 LYS 44 HG2 -0.05 -0.00 -0.00 -0.04 1.46 1.36 1je9A7 LYS 44 HG3 -0.08 -0.07 -0.04 -0.04 1.46 1.23 1je9A7 LYS 44 HD2 -0.07 0.11 -0.18 -0.04 1.69 1.50 1je9A7 LYS 44 HD3 -0.06 0.00 -0.07 -0.04 1.68 1.52 1je9A7 LYS 44 HE2 -0.06 -0.01 -0.10 -0.04 2.99 2.78 1je9A7 LYS 44 HE3 -0.08 -0.03 -0.27 -0.04 2.99 2.57 1je9A7 VAL 45 H -0.09 0.24 0.16 -0.55 8.24 8.00 1je9A7 VAL 45 HA -0.13 0.07 0.62 -0.75 4.13 3.94 1je9A7 VAL 45 HB -0.13 0.08 0.00 -0.04 2.12 2.03 1je9A7 VAL 45 HG13 -0.16 0.06 -0.29 -0.04 0.97 0.54 1je9A7 VAL 45 HG23 -0.12 -0.01 -0.06 -0.04 0.95 0.72 1je9A7 LYS 46 H -0.14 0.07 0.10 -0.55 8.42 7.90 1je9A7 LYS 46 HA -0.08 0.14 0.55 -0.75 4.32 4.18 1je9A7 LYS 46 HB2 -0.15 -0.06 0.07 -0.04 1.87 1.69 1je9A7 LYS 46 HB3 -0.10 0.09 0.03 -0.04 1.79 1.77 1je9A7 LYS 46 HG2 -0.09 -0.01 -0.05 -0.04 1.46 1.27 1je9A7 LYS 46 HG3 -0.13 -0.02 -0.01 -0.04 1.46 1.27 1je9A7 LYS 46 HD2 -0.08 -0.01 0.01 -0.04 1.69 1.57 1je9A7 LYS 46 HD3 -0.07 0.06 0.07 -0.04 1.68 1.71 1je9A7 LYS 46 HE2 -0.07 -0.02 -0.03 -0.04 2.99 2.83 1je9A7 LYS 46 HE3 -0.06 -0.01 -0.00 -0.04 2.99 2.88 1je9A7 PRO 47 HA -0.04 0.11 0.51 -0.51 4.44 4.51 1je9A7 PRO 47 HB2 -0.02 0.03 0.18 -0.04 2.28 2.43 1je9A7 PRO 47 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1je9A7 PRO 47 HG2 -0.03 0.03 0.14 -0.04 2.03 2.13 1je9A7 PRO 47 HG3 -0.04 0.05 0.11 -0.04 2.03 2.12 1je9A7 PRO 47 HD2 -0.06 0.08 0.16 -0.04 3.68 3.82 1je9A7 PRO 47 HD3 -0.06 0.13 0.23 -0.04 3.65 3.91 1je9A7 GLY 48 H -0.04 0.39 0.16 -0.55 8.43 8.39 1je9A7 GLY 48 HA2 0.01 0.01 0.35 -0.51 4.01 3.87 1je9A7 GLY 48 HA3 0.00 0.13 0.68 -0.51 4.01 4.31 1je9A7 VAL 49 H -0.06 0.11 -0.14 -0.55 8.24 7.61 1je9A7 VAL 49 HA 0.14 0.04 0.74 -0.75 4.13 4.29 1je9A7 VAL 49 HB -0.15 -0.08 0.01 -0.04 2.12 1.87 1je9A7 VAL 49 HG13 -0.16 0.03 0.05 -0.04 0.97 0.84 1je9A7 VAL 49 HG23 0.10 0.07 -0.17 -0.04 0.95 0.91 1je9A7 ASN 50 H -0.20 0.71 0.55 -0.55 8.53 9.05 1je9A7 ASN 50 HA -0.32 0.13 0.79 -0.75 4.76 4.61 1je9A7 ASN 50 HB2 -1.96 -0.01 0.11 -0.04 2.88 0.98 1je9A7 ASN 50 HB3 -0.66 -0.02 0.13 -0.04 2.79 2.19 1je9A7 ASN 50 HD21 -0.21 0.15 0.10 -0.04 7.03 7.04 1je9A7 ASN 50 HD22 0.07 -0.00 0.06 -0.04 7.74 7.83 1je9A7 LEU 51 H -0.44 0.26 0.23 -0.55 8.37 7.87 1je9A7 LEU 51 HA -0.42 0.22 0.74 -0.75 4.35 4.14 1je9A7 LEU 51 HB2 -0.20 0.06 -0.20 -0.04 1.64 1.26 1je9A7 LEU 51 HB3 -0.20 -0.02 -0.16 -0.04 1.64 1.23 1je9A7 LEU 51 HG -0.12 -0.02 -0.34 -0.04 1.64 1.13 1je9A7 LEU 51 HD13 -0.24 -0.00 -0.29 -0.04 0.93 0.36 1je9A7 LEU 51 HD23 -0.22 0.00 -0.31 -0.04 0.89 0.31 1je9A7 ASN 52 H 0.04 0.39 0.18 -0.55 8.53 8.60 1je9A7 ASN 52 HA 0.03 0.07 0.75 -0.75 4.76 4.86 1je9A7 ASN 52 HB2 0.14 0.02 0.11 -0.04 2.88 3.10 1je9A7 ASN 52 HB3 0.18 -0.01 -0.24 -0.04 2.79 2.67 1je9A7 ASN 52 HD21 0.19 0.02 -0.11 -0.04 7.03 7.09 1je9A7 ASN 52 HD22 0.16 0.01 -0.09 -0.04 7.74 7.78 1je9A7 CYS 53 H 0.06 0.13 0.18 -0.55 8.50 8.32 1je9A7 CYS 53 HA 0.19 0.16 1.00 -0.75 4.58 5.18 1je9A7 CYS 53 HB2 0.06 -0.06 0.07 -0.04 2.97 3.00 1je9A7 CYS 53 HB3 0.11 0.21 0.22 -0.04 2.97 3.47 1je9A7 CYS 54 H 0.10 0.78 0.35 -0.55 8.50 9.19 1je9A7 CYS 54 HA 0.06 0.09 0.56 -0.75 4.58 4.53 1je9A7 CYS 54 HB2 0.05 -0.15 0.03 -0.04 2.97 2.86 1je9A7 CYS 54 HB3 0.07 0.18 -0.02 -0.04 2.97 3.16 1je9A7 ARG 55 H 0.03 0.21 0.10 -0.55 8.46 8.25 1je9A7 ARG 55 HA 0.02 0.18 0.99 -0.75 4.34 4.78 1je9A7 ARG 55 HB2 0.02 0.03 0.23 -0.04 1.90 2.13 1je9A7 ARG 55 HB3 0.02 0.07 0.11 -0.04 1.80 1.96 1je9A7 ARG 55 HG2 0.03 -0.07 -0.20 -0.04 1.67 1.39 1je9A7 ARG 55 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 1je9A7 ARG 55 HD2 0.02 0.00 -0.05 -0.04 3.22 3.15 1je9A7 ARG 55 HD3 0.02 0.02 -0.03 -0.04 3.22 3.19 1je9A7 THR 56 H 0.02 0.11 -0.16 -0.55 8.28 7.70 1je9A7 THR 56 HA 0.01 0.24 0.95 -0.75 4.39 4.83 1je9A7 THR 56 HB 0.02 0.02 -0.08 -0.04 4.32 4.24 1je9A7 THR 56 HG23 0.01 0.04 0.05 -0.04 1.22 1.28 1je9A7 ASP 57 H -0.00 0.18 0.12 -0.55 8.40 8.15 1je9A7 ASP 57 HA -0.04 0.01 0.44 -0.75 4.63 4.29 1je9A7 ASP 57 HB2 -0.01 0.01 0.16 -0.04 2.71 2.83 1je9A7 ASP 57 HB3 -0.01 0.05 0.05 -0.04 2.70 2.75 1je9A7 ARG 58 H -0.10 0.21 0.20 -0.55 8.46 8.22 1je9A7 ARG 58 HA -0.03 -0.01 0.33 -0.75 4.34 3.88 1je9A7 ARG 58 HB2 0.07 0.24 -0.02 -0.04 1.90 2.14 1je9A7 ARG 58 HB3 0.29 -0.04 0.19 -0.04 1.80 2.19 1je9A7 ARG 58 HG2 -0.16 0.07 0.04 -0.04 1.67 1.58 1je9A7 ARG 58 HG3 -0.03 -0.06 -0.20 -0.04 1.67 1.34 1je9A7 ARG 58 HD2 0.12 0.00 -0.02 -0.04 3.22 3.29 1je9A7 ARG 58 HD3 0.23 0.00 -0.00 -0.04 3.22 3.41 1je9A7 CYS 59 H 0.02 0.29 -0.35 -0.55 8.50 7.91 1je9A7 CYS 59 HA 0.04 0.14 0.30 -0.75 4.58 4.30 1je9A7 CYS 59 HB2 0.05 0.01 -0.02 -0.04 2.97 2.98 1je9A7 CYS 59 HB3 0.03 0.01 -0.06 -0.04 2.97 2.91 1je9A7 ASN 60 H 0.08 -0.05 -0.28 -0.55 8.53 7.74 1je9A7 ASN 60 HA 0.10 0.25 0.64 -0.75 4.76 5.00 1je9A7 ASN 60 HB2 0.11 0.06 0.20 -0.04 2.88 3.21 1je9A7 ASN 60 HB3 0.09 -0.04 -0.17 -0.04 2.79 2.62 1je9A7 ASN 60 HD21 -0.09 0.43 0.38 -0.04 7.03 7.71 1je9A7 ASN 60 HD22 -0.05 -0.15 0.24 -0.04 7.74 7.73 1je9A7 ASN 61 H 0.11 0.27 -0.76 -0.55 8.53 7.61 1je9A7 ASN 61 HA -0.16 0.04 0.21 -0.75 4.76 4.10 1je9A7 ASN 61 HB2 -0.18 -0.02 0.06 -0.04 2.88 2.70 1je9A7 ASN 61 HB3 0.13 -0.04 0.09 -0.04 2.79 2.93 1je9A7 ASN 61 HD21 0.01 -0.07 0.04 -0.04 7.03 6.97 1je9A7 ASN 61 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.67