============================================================================= 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 -4.195 7.072 -4.456 -99.200 -91.000 TYR 24 0.840 3.530 0.927 2.868 -99.200 -91.000 TRP 27 1.040 0.051 -6.946 -5.512 -99.200 -91.000 TRP6 27 1.020 1.473 -5.073 -5.679 -99.200 -91.000 TRP 28 1.040 -3.174 -10.484 0.786 -99.200 -91.000 TRP6 28 1.020 -2.619 -8.395 1.725 -99.200 -91.000 HIS 31 0.900 -6.755 -17.854 3.997 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je9A10 LEU 1 HA -0.02 0.01 0.12 -0.75 4.35 3.71 1je9A10 LEU 1 HB2 -0.02 0.07 -0.05 -0.04 1.64 1.60 1je9A10 LEU 1 HB3 -0.03 -0.19 0.03 -0.04 1.64 1.41 1je9A10 LEU 1 HG -0.02 0.05 -0.03 -0.04 1.64 1.60 1je9A10 LEU 1 HD13 -0.03 -0.01 -0.16 -0.04 0.93 0.68 1je9A10 LEU 1 HD23 -0.01 0.04 -0.00 -0.04 0.89 0.88 1je9A10 GLU 2 H -0.05 0.03 0.02 -0.55 8.60 8.05 1je9A10 GLU 2 HA -0.06 0.21 0.68 -0.75 4.29 4.37 1je9A10 GLU 2 HB2 -0.05 -0.08 -0.16 -0.04 2.09 1.77 1je9A10 GLU 2 HB3 -0.07 -0.03 0.19 -0.04 1.99 2.03 1je9A10 GLU 2 HG2 -0.04 -0.01 -0.13 -0.04 2.34 2.12 1je9A10 GLU 2 HG3 -0.03 0.30 0.11 -0.04 2.34 2.68 1je9A10 CYS 3 H -0.07 0.07 0.13 -0.55 8.50 8.08 1je9A10 CYS 3 HA -0.18 -0.20 0.75 -0.75 4.58 4.20 1je9A10 CYS 3 HB2 -0.09 0.11 0.16 -0.04 2.97 3.12 1je9A10 CYS 3 HB3 -0.07 -0.05 0.29 -0.04 2.97 3.10 1je9A10 HIS 4 H -0.04 -0.07 0.17 -0.55 8.41 7.92 1je9A10 HIS 4 HA -0.03 0.24 0.63 -0.75 4.63 4.72 1je9A10 HIS 4 HB2 -0.03 0.05 -0.01 -0.04 3.26 3.23 1je9A10 HIS 4 HB3 -0.02 -0.14 0.23 -0.04 3.20 3.23 1je9A10 HIS 4 HD2 -0.03 -0.13 -0.20 -0.04 6.97 6.57 1je9A10 HIS 4 HE1 -0.02 0.01 -0.04 -0.04 7.75 7.65 1je9A10 ASN 5 H 0.12 0.15 0.12 -0.55 8.53 8.37 1je9A10 ASN 5 HA 0.02 0.04 0.29 -0.75 4.76 4.35 1je9A10 ASN 5 HB2 0.02 -0.01 0.08 -0.04 2.88 2.93 1je9A10 ASN 5 HB3 -0.00 0.17 -0.20 -0.04 2.79 2.72 1je9A10 ASN 5 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.94 1je9A10 ASN 5 HD22 0.01 -0.00 -0.15 -0.04 7.74 7.56 1je9A10 GLN 6 H 0.03 0.08 0.14 -0.55 8.47 8.18 1je9A10 GLN 6 HA 0.01 0.13 0.70 -0.75 4.36 4.46 1je9A10 GLN 6 HB2 -0.03 0.18 -0.15 -0.04 2.15 2.10 1je9A10 GLN 6 HB3 -0.01 -0.15 0.06 -0.04 2.02 1.87 1je9A10 GLN 6 HG2 -0.09 -0.12 0.15 -0.04 2.40 2.30 1je9A10 GLN 6 HG3 -0.04 0.02 0.13 -0.04 2.39 2.46 1je9A10 GLN 6 HE21 -0.27 -0.07 0.07 -0.04 6.97 6.66 1je9A10 GLN 6 HE22 -0.16 0.05 0.03 -0.04 7.69 7.56 1je9A10 GLN 7 H 0.01 0.14 0.16 -0.55 8.47 8.24 1je9A10 GLN 7 HA 0.02 0.30 1.04 -0.75 4.36 4.96 1je9A10 GLN 7 HB2 0.04 -0.03 -0.01 -0.04 2.15 2.11 1je9A10 GLN 7 HB3 0.06 0.01 0.04 -0.04 2.02 2.08 1je9A10 GLN 7 HG2 0.02 -0.03 0.13 -0.04 2.40 2.48 1je9A10 GLN 7 HG3 0.04 -0.01 0.01 -0.04 2.39 2.39 1je9A10 GLN 7 HE21 0.06 -0.05 -0.04 -0.04 6.97 6.90 1je9A10 GLN 7 HE22 0.04 0.09 -0.04 -0.04 7.69 7.74 1je9A10 SER 8 H -0.02 0.17 0.22 -0.55 8.46 8.28 1je9A10 SER 8 HA -0.06 0.01 0.41 -0.75 4.49 4.09 1je9A10 SER 8 HB2 -0.01 0.09 0.18 -0.04 3.95 4.17 1je9A10 SER 8 HB3 -0.01 -0.00 0.18 -0.04 3.93 4.06 1je9A10 SER 9 H -0.03 0.10 0.15 -0.55 8.46 8.14 1je9A10 SER 9 HA -0.06 0.22 0.70 -0.75 4.49 4.60 1je9A10 SER 9 HB2 -0.05 0.03 0.19 -0.04 3.95 4.08 1je9A10 SER 9 HB3 -0.05 -0.03 0.12 -0.04 3.93 3.93 1je9A10 GLN 10 H -0.03 0.22 -0.61 -0.55 8.47 7.51 1je9A10 GLN 10 HA -0.02 0.04 0.43 -0.75 4.36 4.07 1je9A10 GLN 10 HB2 -0.01 0.26 0.07 -0.04 2.15 2.43 1je9A10 GLN 10 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.04 1je9A10 GLN 10 HG2 -0.01 -0.05 0.00 -0.04 2.40 2.31 1je9A10 GLN 10 HG3 0.00 0.01 0.03 -0.04 2.39 2.40 1je9A10 GLN 10 HE21 -0.00 0.00 0.02 -0.04 6.97 6.95 1je9A10 GLN 10 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.68 1je9A10 ALA 11 H -0.01 0.05 0.12 -0.55 8.40 8.01 1je9A10 ALA 11 HA -0.02 0.13 0.55 -0.75 4.34 4.24 1je9A10 ALA 11 HB3 -0.01 -0.01 0.14 -0.04 1.41 1.49 1je9A10 PRO 12 HA -0.04 -0.03 0.30 -0.51 4.44 4.16 1je9A10 PRO 12 HB2 -0.04 -0.02 -0.03 -0.04 2.28 2.15 1je9A10 PRO 12 HB3 -0.13 0.00 0.12 -0.04 2.02 1.98 1je9A10 PRO 12 HG2 -0.07 -0.00 0.08 -0.04 2.03 1.99 1je9A10 PRO 12 HG3 -0.09 0.09 0.10 -0.04 2.03 2.08 1je9A10 PRO 12 HD2 -0.04 0.01 0.21 -0.04 3.68 3.82 1je9A10 PRO 12 HD3 -0.05 0.48 0.34 -0.04 3.65 4.38 1je9A10 THR 13 H 0.04 0.12 0.21 -0.55 8.28 8.11 1je9A10 THR 13 HA 0.04 0.16 0.61 -0.75 4.39 4.45 1je9A10 THR 13 HB 0.03 -0.01 -0.10 -0.04 4.32 4.19 1je9A10 THR 13 HG23 0.01 0.08 -0.01 -0.04 1.22 1.27 1je9A10 THR 14 H 0.03 0.24 0.10 -0.55 8.28 8.11 1je9A10 THR 14 HA -0.01 0.14 0.85 -0.75 4.39 4.62 1je9A10 THR 14 HB -0.07 0.08 -0.02 -0.04 4.32 4.27 1je9A10 THR 14 HG23 0.06 0.01 -0.21 -0.04 1.22 1.04 1je9A10 LYS 15 H -0.04 0.42 0.11 -0.55 8.42 8.35 1je9A10 LYS 15 HA -0.02 0.14 0.68 -0.75 4.32 4.36 1je9A10 LYS 15 HB2 -0.00 -0.08 -0.31 -0.04 1.87 1.44 1je9A10 LYS 15 HB3 -0.01 0.07 -0.14 -0.04 1.79 1.67 1je9A10 LYS 15 HG2 -0.01 -0.11 0.17 -0.04 1.46 1.47 1je9A10 LYS 15 HG3 -0.00 0.04 0.05 -0.04 1.46 1.51 1je9A10 LYS 15 HD2 0.00 -0.02 -0.00 -0.04 1.69 1.62 1je9A10 LYS 15 HD3 0.00 -0.02 -0.06 -0.04 1.68 1.55 1je9A10 LYS 15 HE2 0.00 -0.06 -0.01 -0.04 2.99 2.89 1je9A10 LYS 15 HE3 -0.01 0.27 0.07 -0.04 2.99 3.28 1je9A10 THR 16 H -0.02 0.14 0.16 -0.55 8.28 8.01 1je9A10 THR 16 HA -0.03 0.13 0.95 -0.75 4.39 4.68 1je9A10 THR 16 HB -0.02 -0.05 0.08 -0.04 4.32 4.29 1je9A10 THR 16 HG23 -0.01 -0.02 0.04 -0.04 1.22 1.19 1je9A10 CYS 17 H -0.02 0.22 0.02 -0.55 8.50 8.16 1je9A10 CYS 17 HA -0.01 0.14 0.52 -0.75 4.58 4.48 1je9A10 CYS 17 HB2 -0.02 0.13 0.04 -0.04 2.97 3.08 1je9A10 CYS 17 HB3 -0.01 -0.25 0.15 -0.04 2.97 2.82 1je9A10 SER 18 H 0.00 0.07 0.14 -0.55 8.46 8.13 1je9A10 SER 18 HA 0.00 0.16 0.48 -0.75 4.49 4.37 1je9A10 SER 18 HB2 0.01 0.05 -0.03 -0.04 3.95 3.94 1je9A10 SER 18 HB3 0.01 0.03 0.09 -0.04 3.93 4.02 1je9A10 GLY 19 H 0.00 -0.20 -0.11 -0.55 8.43 7.58 1je9A10 GLY 19 HA2 0.00 0.16 0.21 -0.51 4.01 3.86 1je9A10 GLY 19 HA3 0.00 0.16 0.72 -0.51 4.01 4.38 1je9A10 GLU 20 H 0.00 -0.10 0.06 -0.55 8.60 8.03 1je9A10 GLU 20 HA 0.02 0.17 0.55 -0.75 4.29 4.27 1je9A10 GLU 20 HB2 0.01 -0.08 0.04 -0.04 2.09 2.02 1je9A10 GLU 20 HB3 0.03 -0.03 -0.02 -0.04 1.99 1.92 1je9A10 GLU 20 HG2 0.03 0.05 -0.05 -0.04 2.34 2.33 1je9A10 GLU 20 HG3 0.04 0.01 -0.06 -0.04 2.34 2.29 1je9A10 THR 21 H 0.03 0.05 0.09 -0.55 8.28 7.90 1je9A10 THR 21 HA 0.01 0.27 0.87 -0.75 4.39 4.79 1je9A10 THR 21 HB 0.03 -0.13 0.22 -0.04 4.32 4.39 1je9A10 THR 21 HG23 0.02 0.01 -0.07 -0.04 1.22 1.14 1je9A10 ASN 22 H 0.04 0.06 0.19 -0.55 8.53 8.28 1je9A10 ASN 22 HA 0.02 0.18 1.10 -0.75 4.76 5.31 1je9A10 ASN 22 HB2 0.06 0.10 0.01 -0.04 2.88 3.00 1je9A10 ASN 22 HB3 0.04 0.01 -0.19 -0.04 2.79 2.61 1je9A10 ASN 22 HD21 0.05 0.04 -0.02 -0.04 7.03 7.05 1je9A10 ASN 22 HD22 0.03 0.01 -0.01 -0.04 7.74 7.73 1je9A10 CYS 23 H 0.02 0.42 0.43 -0.55 8.50 8.82 1je9A10 CYS 23 HA -0.06 -0.09 0.93 -0.75 4.58 4.61 1je9A10 CYS 23 HB2 -0.03 -0.06 0.21 -0.04 2.97 3.05 1je9A10 CYS 23 HB3 -0.16 0.22 0.45 -0.04 2.97 3.45 1je9A10 TYR 24 H -0.31 0.34 0.34 -0.55 8.29 8.12 1je9A10 TYR 24 HA 0.08 0.25 0.76 -0.75 4.56 4.89 1je9A10 TYR 24 HB2 0.06 -0.11 -0.16 -0.04 3.06 2.81 1je9A10 TYR 24 HB3 0.04 0.23 -0.24 -0.04 2.98 2.97 1je9A10 TYR 24 HD2 0.06 0.15 -0.65 -0.04 7.15 6.67 1je9A10 TYR 24 HE2 0.06 0.13 -0.62 -0.04 6.85 6.38 1je9A10 LYS 25 H 0.33 0.37 0.19 -0.55 8.42 8.75 1je9A10 LYS 25 HA 0.31 0.24 0.90 -0.75 4.32 5.01 1je9A10 LYS 25 HB2 0.22 -0.10 -0.15 -0.04 1.87 1.79 1je9A10 LYS 25 HB3 0.52 -0.02 0.07 -0.04 1.79 2.32 1je9A10 LYS 25 HG2 0.16 0.11 0.18 -0.04 1.46 1.88 1je9A10 LYS 25 HG3 0.08 -0.12 0.00 -0.04 1.46 1.39 1je9A10 LYS 25 HD2 0.44 -0.06 -0.25 -0.04 1.69 1.78 1je9A10 LYS 25 HD3 0.12 0.06 -0.09 -0.04 1.68 1.73 1je9A10 LYS 25 HE2 -0.16 0.04 -0.16 -0.04 2.99 2.67 1je9A10 LYS 25 HE3 -0.13 -0.06 -0.16 -0.04 2.99 2.60 1je9A10 LYS 26 H 0.36 0.71 0.33 -0.55 8.42 9.27 1je9A10 LYS 26 HA -0.12 0.15 0.99 -0.75 4.32 4.58 1je9A10 LYS 26 HB2 0.34 -0.02 0.02 -0.04 1.87 2.17 1je9A10 LYS 26 HB3 0.04 0.03 0.18 -0.04 1.79 2.00 1je9A10 LYS 26 HG2 0.25 -0.08 -0.19 -0.04 1.46 1.39 1je9A10 LYS 26 HG3 0.33 0.03 0.00 -0.04 1.46 1.78 1je9A10 LYS 26 HD2 0.30 -0.03 -0.11 -0.04 1.69 1.81 1je9A10 LYS 26 HD3 0.02 0.03 -0.14 -0.04 1.68 1.55 1je9A10 LYS 26 HE2 0.15 -0.00 -0.24 -0.04 2.99 2.85 1je9A10 LYS 26 HE3 0.30 -0.05 -0.18 -0.04 2.99 3.02 1je9A10 TRP 27 H -0.29 0.49 0.27 -0.55 7.97 7.89 1je9A10 TRP 27 HA -0.53 0.21 0.81 -0.75 4.62 4.36 1je9A10 TRP 27 HB2 -0.23 0.04 0.18 -0.04 3.23 3.18 1je9A10 TRP 27 HB3 -0.16 0.05 0.01 -0.04 3.23 3.08 1je9A10 TRP 27 HD1 -0.03 0.01 -0.19 -0.04 7.22 6.97 1je9A10 TRP 27 HE1 0.01 -0.00 -0.07 -0.04 10.20 10.09 1je9A10 TRP 27 HE3 0.02 -0.03 -0.74 -0.04 7.59 6.79 1je9A10 TRP 27 HZ2 0.02 -0.01 -0.07 -0.04 7.44 7.34 1je9A10 TRP 27 HZ3 0.05 0.10 -0.16 -0.04 7.13 7.08 1je9A10 TRP 27 HH2 0.03 0.00 -0.09 -0.04 7.19 7.09 1je9A10 TRP 28 H -0.45 0.55 0.45 -0.55 7.97 7.97 1je9A10 TRP 28 HA 0.04 0.15 0.67 -0.75 4.62 4.72 1je9A10 TRP 28 HB2 -0.01 -0.05 0.14 -0.04 3.23 3.27 1je9A10 TRP 28 HB3 -0.04 0.02 0.03 -0.04 3.23 3.20 1je9A10 TRP 28 HD1 -0.02 -0.09 -0.16 -0.04 7.22 6.91 1je9A10 TRP 28 HE1 -0.03 0.00 -0.15 -0.04 10.20 9.98 1je9A10 TRP 28 HE3 -0.03 0.06 -0.36 -0.04 7.59 7.23 1je9A10 TRP 28 HZ2 0.01 0.01 -0.13 -0.04 7.44 7.29 1je9A10 TRP 28 HZ3 0.03 0.02 -0.21 -0.04 7.13 6.93 1je9A10 TRP 28 HH2 0.04 0.01 -0.15 -0.04 7.19 7.05 1je9A10 SER 29 H 0.31 0.20 0.08 -0.55 8.46 8.50 1je9A10 SER 29 HA 0.11 0.33 0.74 -0.75 4.49 4.92 1je9A10 SER 29 HB2 0.11 -0.04 -0.18 -0.04 3.95 3.80 1je9A10 SER 29 HB3 0.10 0.00 0.20 -0.04 3.93 4.19 1je9A10 ASP 30 H 0.28 0.33 0.11 -0.55 8.40 8.57 1je9A10 ASP 30 HA 0.11 0.27 0.88 -0.75 4.63 5.14 1je9A10 ASP 30 HB2 0.11 0.02 0.04 -0.04 2.71 2.84 1je9A10 ASP 30 HB3 -0.12 -0.12 0.12 -0.04 2.70 2.54 1je9A10 HIS 31 H 0.21 0.15 0.15 -0.55 8.41 8.37 1je9A10 HIS 31 HA 0.05 0.13 0.38 -0.75 4.63 4.43 1je9A10 HIS 31 HB2 0.03 0.06 0.03 -0.04 3.26 3.35 1je9A10 HIS 31 HB3 0.03 0.03 0.14 -0.04 3.20 3.36 1je9A10 HIS 31 HD2 0.03 0.06 -0.10 -0.04 6.97 6.92 1je9A10 HIS 31 HE1 -0.01 0.04 0.02 -0.04 7.75 7.75 1je9A10 ARG 32 H -0.91 0.01 -0.16 -0.55 8.46 6.84 1je9A10 ARG 32 HA -0.02 0.07 0.34 -0.75 4.34 3.98 1je9A10 ARG 32 HB2 -0.20 -0.08 -0.01 -0.04 1.90 1.57 1je9A10 ARG 32 HB3 0.01 0.04 -0.10 -0.04 1.80 1.71 1je9A10 ARG 32 HG2 0.02 0.04 0.02 -0.04 1.67 1.72 1je9A10 ARG 32 HG3 -0.18 -0.05 0.01 -0.04 1.67 1.41 1je9A10 ARG 32 HD2 -0.02 -0.02 -0.04 -0.04 3.22 3.09 1je9A10 ARG 32 HD3 0.06 0.02 -0.04 -0.04 3.22 3.22 1je9A10 GLY 33 H -0.01 0.11 -0.70 -0.55 8.43 7.29 1je9A10 GLY 33 HA2 0.02 0.10 0.21 -0.51 4.01 3.83 1je9A10 GLY 33 HA3 0.01 0.18 0.91 -0.51 4.01 4.60 1je9A10 THR 34 H -0.03 0.18 0.16 -0.55 8.28 8.04 1je9A10 THR 34 HA -0.12 0.36 1.13 -0.75 4.39 5.00 1je9A10 THR 34 HB -0.08 -0.02 0.13 -0.04 4.32 4.30 1je9A10 THR 34 HG23 -0.08 0.07 0.05 -0.04 1.22 1.22 1je9A10 ILE 35 H -0.69 0.43 0.33 -0.55 8.25 7.77 1je9A10 ILE 35 HA -0.32 0.16 0.83 -0.75 4.18 4.10 1je9A10 ILE 35 HB -1.32 -0.04 -0.07 -0.04 1.89 0.42 1je9A10 ILE 35 HG12 -0.07 0.13 -0.26 -0.04 1.49 1.24 1je9A10 ILE 35 HG13 -0.10 -0.07 -0.80 -0.04 1.21 0.20 1je9A10 ILE 35 HG23 -0.14 0.01 -0.00 -0.04 0.93 0.75 1je9A10 ILE 35 HD13 0.35 -0.01 -0.18 -0.04 0.88 1.00 1je9A10 ILE 36 H -0.29 0.16 0.19 -0.55 8.25 7.76 1je9A10 ILE 36 HA -0.22 0.29 1.14 -0.75 4.18 4.63 1je9A10 ILE 36 HB -0.01 0.11 0.05 -0.04 1.89 2.00 1je9A10 ILE 36 HG12 -0.14 -0.12 0.07 -0.04 1.49 1.25 1je9A10 ILE 36 HG13 -0.08 0.08 0.02 -0.04 1.21 1.20 1je9A10 ILE 36 HG23 -0.17 0.04 -0.22 -0.04 0.93 0.54 1je9A10 ILE 36 HD13 -0.15 0.00 -0.06 -0.04 0.88 0.64 1je9A10 GLU 37 H 0.11 0.58 0.33 -0.55 8.60 9.07 1je9A10 GLU 37 HA 0.09 0.28 1.03 -0.75 4.29 4.94 1je9A10 GLU 37 HB2 0.25 0.08 0.01 -0.04 2.09 2.40 1je9A10 GLU 37 HB3 0.20 -0.02 0.04 -0.04 1.99 2.17 1je9A10 GLU 37 HG2 0.39 -0.08 -0.17 -0.04 2.34 2.45 1je9A10 GLU 37 HG3 0.42 0.01 -0.01 -0.04 2.34 2.71 1je9A10 ARG 38 H 0.12 0.18 0.13 -0.55 8.46 8.34 1je9A10 ARG 38 HA 0.13 0.19 0.81 -0.75 4.34 4.71 1je9A10 ARG 38 HB2 0.02 -0.10 -0.12 -0.04 1.90 1.65 1je9A10 ARG 38 HB3 -0.05 -0.03 0.21 -0.04 1.80 1.89 1je9A10 ARG 38 HG2 0.06 0.18 0.10 -0.04 1.67 1.97 1je9A10 ARG 38 HG3 0.09 0.08 -0.60 -0.04 1.67 1.20 1je9A10 ARG 38 HD2 0.03 0.30 -0.06 -0.04 3.22 3.45 1je9A10 ARG 38 HD3 0.04 -0.38 -0.06 -0.04 3.22 2.78 1je9A10 GLY 39 H -0.47 0.32 0.27 -0.55 8.43 8.00 1je9A10 GLY 39 HA2 -0.17 0.08 0.32 -0.51 4.01 3.73 1je9A10 GLY 39 HA3 -0.26 0.11 0.56 -0.51 4.01 3.91 1je9A10 CYS 40 H -0.04 0.22 0.14 -0.55 8.50 8.28 1je9A10 CYS 40 HA -0.13 0.13 1.05 -0.75 4.58 4.88 1je9A10 CYS 40 HB2 -0.01 -0.02 0.11 -0.04 2.97 3.01 1je9A10 CYS 40 HB3 0.02 -0.02 -0.01 -0.04 2.97 2.92 1je9A10 GLY 41 H 0.13 0.57 0.50 -0.55 8.43 9.09 1je9A10 GLY 41 HA2 0.12 -0.08 0.37 -0.51 4.01 3.91 1je9A10 GLY 41 HA3 0.20 0.12 0.89 -0.51 4.01 4.70 1je9A10 CYS 42 H 0.06 0.09 0.02 -0.55 8.50 8.12 1je9A10 CYS 42 HA 0.05 0.12 0.46 -0.75 4.58 4.45 1je9A10 CYS 42 HB2 0.07 0.08 -0.21 -0.04 2.97 2.88 1je9A10 CYS 42 HB3 0.03 -0.05 0.10 -0.04 2.97 3.01 1je9A10 PRO 43 HA -0.06 0.08 0.49 -0.51 4.44 4.44 1je9A10 PRO 43 HB2 -0.11 0.13 0.08 -0.04 2.28 2.33 1je9A10 PRO 43 HB3 -0.08 -0.01 0.08 -0.04 2.02 1.97 1je9A10 PRO 43 HG2 -0.34 0.10 -0.15 -0.04 2.03 1.60 1je9A10 PRO 43 HG3 -0.26 0.03 -0.06 -0.04 2.03 1.70 1je9A10 PRO 43 HD2 -0.42 0.12 -0.14 -0.04 3.68 3.20 1je9A10 PRO 43 HD3 -0.13 -0.02 -0.05 -0.04 3.65 3.42 1je9A10 LYS 44 H -0.07 0.05 0.12 -0.55 8.42 7.97 1je9A10 LYS 44 HA -0.07 0.23 0.76 -0.75 4.32 4.48 1je9A10 LYS 44 HB2 -0.05 -0.04 0.08 -0.04 1.87 1.82 1je9A10 LYS 44 HB3 -0.06 0.04 0.14 -0.04 1.79 1.87 1je9A10 LYS 44 HG2 -0.04 0.03 0.04 -0.04 1.46 1.45 1je9A10 LYS 44 HG3 -0.04 0.07 -0.11 -0.04 1.46 1.33 1je9A10 LYS 44 HD2 -0.03 -0.00 0.01 -0.04 1.69 1.62 1je9A10 LYS 44 HD3 -0.03 0.01 -0.01 -0.04 1.68 1.62 1je9A10 LYS 44 HE2 -0.03 0.06 -0.02 -0.04 2.99 2.96 1je9A10 LYS 44 HE3 -0.04 -0.10 0.02 -0.04 2.99 2.83 1je9A10 VAL 45 H -0.07 0.25 0.17 -0.55 8.24 8.04 1je9A10 VAL 45 HA -0.09 0.10 0.58 -0.75 4.13 3.96 1je9A10 VAL 45 HB -0.12 -0.12 0.11 -0.04 2.12 1.95 1je9A10 VAL 45 HG13 -0.11 0.04 -0.19 -0.04 0.97 0.67 1je9A10 VAL 45 HG23 -0.10 0.04 -0.17 -0.04 0.95 0.67 1je9A10 LYS 46 H -0.11 0.07 0.12 -0.55 8.42 7.95 1je9A10 LYS 46 HA -0.06 0.17 0.56 -0.75 4.32 4.22 1je9A10 LYS 46 HB2 -0.11 -0.06 0.08 -0.04 1.87 1.73 1je9A10 LYS 46 HB3 -0.08 0.08 0.02 -0.04 1.79 1.77 1je9A10 LYS 46 HG2 -0.07 -0.00 -0.04 -0.04 1.46 1.31 1je9A10 LYS 46 HG3 -0.09 -0.01 0.00 -0.04 1.46 1.33 1je9A10 LYS 46 HD2 -0.05 0.06 0.06 -0.04 1.69 1.72 1je9A10 LYS 46 HD3 -0.05 -0.00 0.01 -0.04 1.68 1.59 1je9A10 LYS 46 HE2 -0.05 0.00 -0.00 -0.04 2.99 2.90 1je9A10 LYS 46 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 1je9A10 PRO 47 HA -0.04 0.14 0.51 -0.51 4.44 4.53 1je9A10 PRO 47 HB2 -0.03 0.03 0.23 -0.04 2.28 2.48 1je9A10 PRO 47 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 1je9A10 PRO 47 HG2 -0.03 0.03 0.14 -0.04 2.03 2.13 1je9A10 PRO 47 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1je9A10 PRO 47 HD2 -0.05 0.08 0.13 -0.04 3.68 3.80 1je9A10 PRO 47 HD3 -0.05 0.13 0.23 -0.04 3.65 3.92 1je9A10 GLY 48 H -0.06 0.45 0.18 -0.55 8.43 8.45 1je9A10 GLY 48 HA2 -0.02 0.05 0.34 -0.51 4.01 3.87 1je9A10 GLY 48 HA3 -0.04 0.05 0.37 -0.51 4.01 3.88 1je9A10 VAL 49 H -0.09 0.17 0.05 -0.55 8.24 7.82 1je9A10 VAL 49 HA 0.05 0.11 0.84 -0.75 4.13 4.38 1je9A10 VAL 49 HB -0.15 -0.04 0.07 -0.04 2.12 1.96 1je9A10 VAL 49 HG13 -0.04 0.03 -0.06 -0.04 0.97 0.86 1je9A10 VAL 49 HG23 -0.39 -0.01 -0.08 -0.04 0.95 0.43 1je9A10 ASN 50 H -0.05 0.55 0.43 -0.55 8.53 8.91 1je9A10 ASN 50 HA -0.29 0.13 0.79 -0.75 4.76 4.64 1je9A10 ASN 50 HB2 -1.66 -0.06 0.15 -0.04 2.88 1.27 1je9A10 ASN 50 HB3 -0.78 -0.01 0.13 -0.04 2.79 2.09 1je9A10 ASN 50 HD21 -0.44 0.05 -0.23 -0.04 7.03 6.37 1je9A10 ASN 50 HD22 0.06 -0.09 0.01 -0.04 7.74 7.68 1je9A10 LEU 51 H -0.38 0.27 0.26 -0.55 8.37 7.96 1je9A10 LEU 51 HA -0.25 0.15 0.70 -0.75 4.35 4.19 1je9A10 LEU 51 HB2 -0.13 0.03 -0.42 -0.04 1.64 1.08 1je9A10 LEU 51 HB3 -0.12 0.01 -0.11 -0.04 1.64 1.37 1je9A10 LEU 51 HG -0.02 -0.15 -0.14 -0.04 1.64 1.29 1je9A10 LEU 51 HD13 -0.15 0.01 -0.22 -0.04 0.93 0.53 1je9A10 LEU 51 HD23 -0.12 -0.02 -0.22 -0.04 0.89 0.49 1je9A10 ASN 52 H 0.07 0.18 0.09 -0.55 8.53 8.32 1je9A10 ASN 52 HA 0.04 0.07 0.69 -0.75 4.76 4.80 1je9A10 ASN 52 HB2 0.13 0.02 0.12 -0.04 2.88 3.11 1je9A10 ASN 52 HB3 0.14 -0.00 -0.27 -0.04 2.79 2.62 1je9A10 ASN 52 HD21 0.17 -0.03 -0.14 -0.04 7.03 6.99 1je9A10 ASN 52 HD22 0.15 0.04 -0.10 -0.04 7.74 7.79 1je9A10 CYS 53 H 0.07 0.13 0.17 -0.55 8.50 8.32 1je9A10 CYS 53 HA 0.18 0.22 0.97 -0.75 4.58 5.20 1je9A10 CYS 53 HB2 0.07 -0.08 0.05 -0.04 2.97 2.97 1je9A10 CYS 53 HB3 0.11 0.25 0.21 -0.04 2.97 3.51 1je9A10 CYS 54 H 0.09 0.71 0.21 -0.55 8.50 8.97 1je9A10 CYS 54 HA 0.05 0.12 0.58 -0.75 4.58 4.58 1je9A10 CYS 54 HB2 0.04 -0.13 0.04 -0.04 2.97 2.88 1je9A10 CYS 54 HB3 0.07 0.19 -0.08 -0.04 2.97 3.11 1je9A10 ARG 55 H 0.03 0.22 0.10 -0.55 8.46 8.26 1je9A10 ARG 55 HA 0.02 0.19 1.02 -0.75 4.34 4.81 1je9A10 ARG 55 HB2 0.01 0.03 0.23 -0.04 1.90 2.14 1je9A10 ARG 55 HB3 0.02 0.08 0.10 -0.04 1.80 1.95 1je9A10 ARG 55 HG2 0.03 -0.07 -0.23 -0.04 1.67 1.36 1je9A10 ARG 55 HG3 0.02 0.03 0.04 -0.04 1.67 1.72 1je9A10 ARG 55 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 1je9A10 ARG 55 HD3 0.02 0.03 -0.02 -0.04 3.22 3.21 1je9A10 THR 56 H 0.01 0.11 -0.14 -0.55 8.28 7.72 1je9A10 THR 56 HA 0.00 0.24 0.92 -0.75 4.39 4.80 1je9A10 THR 56 HB 0.01 0.03 -0.11 -0.04 4.32 4.22 1je9A10 THR 56 HG23 0.00 0.04 0.05 -0.04 1.22 1.28 1je9A10 ASP 57 H -0.01 0.20 0.11 -0.55 8.40 8.15 1je9A10 ASP 57 HA -0.05 -0.05 0.38 -0.75 4.63 4.16 1je9A10 ASP 57 HB2 -0.03 0.01 0.14 -0.04 2.71 2.79 1je9A10 ASP 57 HB3 -0.05 0.10 -0.04 -0.04 2.70 2.67 1je9A10 ARG 58 H -0.12 0.14 0.18 -0.55 8.46 8.11 1je9A10 ARG 58 HA -0.23 -0.09 0.39 -0.75 4.34 3.65 1je9A10 ARG 58 HB2 -0.02 0.25 -0.13 -0.04 1.90 1.96 1je9A10 ARG 58 HB3 0.19 -0.02 0.20 -0.04 1.80 2.13 1je9A10 ARG 58 HG2 -0.84 0.00 0.04 -0.04 1.67 0.83 1je9A10 ARG 58 HG3 -0.20 0.02 -0.13 -0.04 1.67 1.32 1je9A10 ARG 58 HD2 0.09 -0.00 -0.02 -0.04 3.22 3.25 1je9A10 ARG 58 HD3 -0.02 0.01 -0.03 -0.04 3.22 3.14 1je9A10 CYS 59 H -0.00 0.28 -0.29 -0.55 8.50 7.94 1je9A10 CYS 59 HA 0.04 0.15 0.32 -0.75 4.58 4.34 1je9A10 CYS 59 HB2 0.04 0.02 -0.01 -0.04 2.97 2.98 1je9A10 CYS 59 HB3 0.02 0.00 -0.02 -0.04 2.97 2.93 1je9A10 ASN 60 H 0.07 -0.03 -0.22 -0.55 8.53 7.80 1je9A10 ASN 60 HA 0.08 0.23 0.60 -0.75 4.76 4.93 1je9A10 ASN 60 HB2 0.08 0.06 0.26 -0.04 2.88 3.24 1je9A10 ASN 60 HB3 0.07 -0.00 -0.21 -0.04 2.79 2.61 1je9A10 ASN 60 HD21 -0.15 0.45 0.42 -0.04 7.03 7.70 1je9A10 ASN 60 HD22 -0.10 0.04 0.22 -0.04 7.74 7.86 1je9A10 ASN 61 H 0.10 0.34 -0.85 -0.55 8.53 7.57 1je9A10 ASN 61 HA -0.27 0.01 0.21 -0.75 4.76 3.95 1je9A10 ASN 61 HB2 -0.16 -0.02 0.06 -0.04 2.88 2.71 1je9A10 ASN 61 HB3 0.18 0.13 0.09 -0.04 2.79 3.15 1je9A10 ASN 61 HD21 0.07 0.71 0.20 -0.04 7.03 7.97 1je9A10 ASN 61 HD22 0.01 -0.08 0.02 -0.04 7.74 7.65