============================================================================= 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 -4.542 6.497 -3.640 -99.200 -91.000 TYR 24 0.840 4.233 0.609 2.790 -99.200 -91.000 TRP 27 1.040 0.610 -7.313 -4.966 -99.200 -91.000 TRP6 27 1.020 1.798 -5.287 -5.181 -99.200 -91.000 TRP 28 1.040 -2.425 -10.765 1.816 -99.200 -91.000 TRP6 28 1.020 -2.169 -8.506 2.441 -99.200 -91.000 HIS 31 0.900 -9.244 -15.314 4.242 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je9A16 LEU 1 HA -0.01 -0.04 0.17 -0.75 4.35 3.71 1je9A16 LEU 1 HB2 -0.00 0.07 -0.03 -0.04 1.64 1.64 1je9A16 LEU 1 HB3 -0.01 -0.09 -0.16 -0.04 1.64 1.34 1je9A16 LEU 1 HG -0.01 0.02 -0.02 -0.04 1.64 1.59 1je9A16 LEU 1 HD13 0.01 0.03 -0.08 -0.04 0.93 0.85 1je9A16 LEU 1 HD23 -0.02 -0.04 -0.23 -0.04 0.89 0.56 1je9A16 GLU 2 H -0.04 0.07 -0.00 -0.55 8.60 8.08 1je9A16 GLU 2 HA -0.05 0.33 0.90 -0.75 4.29 4.72 1je9A16 GLU 2 HB2 -0.04 0.02 -0.09 -0.04 2.09 1.94 1je9A16 GLU 2 HB3 -0.06 -0.08 0.17 -0.04 1.99 1.98 1je9A16 GLU 2 HG2 -0.10 0.02 -0.06 -0.04 2.34 2.16 1je9A16 GLU 2 HG3 -0.05 0.01 -0.22 -0.04 2.34 2.04 1je9A16 CYS 3 H -0.06 0.21 -0.03 -0.55 8.50 8.07 1je9A16 CYS 3 HA -0.16 -0.17 0.67 -0.75 4.58 4.16 1je9A16 CYS 3 HB2 -0.05 0.14 0.06 -0.04 2.97 3.07 1je9A16 CYS 3 HB3 -0.05 -0.11 0.26 -0.04 2.97 3.03 1je9A16 HIS 4 H -0.02 0.00 0.16 -0.55 8.41 8.01 1je9A16 HIS 4 HA -0.02 0.23 0.80 -0.75 4.63 4.89 1je9A16 HIS 4 HB2 -0.03 0.06 -0.04 -0.04 3.26 3.21 1je9A16 HIS 4 HB3 -0.03 -0.12 0.18 -0.04 3.20 3.19 1je9A16 HIS 4 HD2 -0.02 -0.07 -0.22 -0.04 6.97 6.62 1je9A16 HIS 4 HE1 -0.02 -0.01 -0.02 -0.04 7.75 7.65 1je9A16 ASN 5 H 0.12 0.13 0.10 -0.55 8.53 8.33 1je9A16 ASN 5 HA 0.01 0.02 0.27 -0.75 4.76 4.30 1je9A16 ASN 5 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 1je9A16 ASN 5 HB3 0.00 0.19 -0.12 -0.04 2.79 2.82 1je9A16 ASN 5 HD21 0.02 -0.00 -0.06 -0.04 7.03 6.94 1je9A16 ASN 5 HD22 0.02 0.02 -0.16 -0.04 7.74 7.57 1je9A16 GLN 6 H 0.02 0.11 0.14 -0.55 8.47 8.20 1je9A16 GLN 6 HA 0.01 0.15 0.96 -0.75 4.36 4.73 1je9A16 GLN 6 HB2 -0.01 0.24 0.00 -0.04 2.15 2.34 1je9A16 GLN 6 HB3 0.01 0.01 -0.07 -0.04 2.02 1.93 1je9A16 GLN 6 HG2 0.01 -0.13 0.11 -0.04 2.40 2.34 1je9A16 GLN 6 HG3 -0.00 -0.23 0.22 -0.04 2.39 2.34 1je9A16 GLN 6 HE21 -0.26 -0.08 0.15 -0.04 6.97 6.73 1je9A16 GLN 6 HE22 -0.17 0.01 0.07 -0.04 7.69 7.56 1je9A16 GLN 7 H 0.01 0.08 0.08 -0.55 8.47 8.10 1je9A16 GLN 7 HA -0.03 0.32 0.67 -0.75 4.36 4.56 1je9A16 GLN 7 HB2 -0.03 -0.11 0.26 -0.04 2.15 2.23 1je9A16 GLN 7 HB3 0.04 -0.07 0.15 -0.04 2.02 2.10 1je9A16 GLN 7 HG2 0.02 -0.01 0.02 -0.04 2.40 2.39 1je9A16 GLN 7 HG3 -0.00 0.13 -0.03 -0.04 2.39 2.44 1je9A16 GLN 7 HE21 0.04 0.05 0.01 -0.04 6.97 7.02 1je9A16 GLN 7 HE22 0.08 -0.03 0.00 -0.04 7.69 7.69 1je9A16 SER 8 H -0.07 0.03 0.20 -0.55 8.46 8.08 1je9A16 SER 8 HA -0.07 -0.00 0.40 -0.75 4.49 4.06 1je9A16 SER 8 HB2 -0.06 0.01 0.07 -0.04 3.95 3.93 1je9A16 SER 8 HB3 -0.10 0.01 0.21 -0.04 3.93 4.01 1je9A16 SER 9 H -0.05 0.07 0.09 -0.55 8.46 8.02 1je9A16 SER 9 HA -0.03 -0.14 0.38 -0.75 4.49 3.96 1je9A16 SER 9 HB2 -0.02 0.04 -0.40 -0.04 3.95 3.53 1je9A16 SER 9 HB3 -0.01 0.08 0.01 -0.04 3.93 3.96 1je9A16 GLN 10 H -0.03 0.02 0.11 -0.55 8.47 8.03 1je9A16 GLN 10 HA -0.04 0.03 0.32 -0.75 4.36 3.92 1je9A16 GLN 10 HB2 -0.02 -0.00 0.11 -0.04 2.15 2.20 1je9A16 GLN 10 HB3 -0.02 -0.03 0.14 -0.04 2.02 2.07 1je9A16 GLN 10 HG2 -0.03 -0.01 0.09 -0.04 2.40 2.40 1je9A16 GLN 10 HG3 -0.03 0.01 0.07 -0.04 2.39 2.41 1je9A16 GLN 10 HE21 -0.02 0.01 0.04 -0.04 6.97 6.96 1je9A16 GLN 10 HE22 -0.02 0.01 0.04 -0.04 7.69 7.68 1je9A16 ALA 11 H -0.02 0.01 0.15 -0.55 8.40 8.00 1je9A16 ALA 11 HA -0.01 -0.03 0.40 -0.75 4.34 3.94 1je9A16 ALA 11 HB3 -0.01 0.01 -0.03 -0.04 1.41 1.34 1je9A16 PRO 12 HA -0.04 0.12 0.31 -0.51 4.44 4.32 1je9A16 PRO 12 HB2 -0.01 0.00 -0.03 -0.04 2.28 2.20 1je9A16 PRO 12 HB3 -0.12 0.01 0.15 -0.04 2.02 2.02 1je9A16 PRO 12 HG2 -0.06 0.01 0.06 -0.04 2.03 2.00 1je9A16 PRO 12 HG3 -0.08 0.08 0.06 -0.04 2.03 2.05 1je9A16 PRO 12 HD2 -0.02 0.07 0.17 -0.04 3.68 3.86 1je9A16 PRO 12 HD3 -0.04 -0.07 0.14 -0.04 3.65 3.65 1je9A16 THR 13 H 0.05 0.14 0.23 -0.55 8.28 8.15 1je9A16 THR 13 HA 0.05 0.16 0.66 -0.75 4.39 4.50 1je9A16 THR 13 HB 0.05 -0.07 -0.11 -0.04 4.32 4.14 1je9A16 THR 13 HG23 0.02 0.02 0.07 -0.04 1.22 1.29 1je9A16 THR 14 H 0.03 0.24 0.15 -0.55 8.28 8.15 1je9A16 THR 14 HA -0.02 0.18 0.86 -0.75 4.39 4.65 1je9A16 THR 14 HB -0.09 0.10 -0.03 -0.04 4.32 4.26 1je9A16 THR 14 HG23 -0.02 -0.03 -0.29 -0.04 1.22 0.84 1je9A16 LYS 15 H -0.06 0.79 0.21 -0.55 8.42 8.81 1je9A16 LYS 15 HA -0.01 0.12 0.81 -0.75 4.32 4.49 1je9A16 LYS 15 HB2 0.00 -0.06 -0.30 -0.04 1.87 1.48 1je9A16 LYS 15 HB3 -0.01 0.01 -0.20 -0.04 1.79 1.55 1je9A16 LYS 15 HG2 -0.00 -0.02 0.13 -0.04 1.46 1.52 1je9A16 LYS 15 HG3 0.00 0.00 0.03 -0.04 1.46 1.46 1je9A16 LYS 15 HD2 0.01 -0.02 -0.08 -0.04 1.69 1.56 1je9A16 LYS 15 HD3 0.01 0.00 -0.12 -0.04 1.68 1.53 1je9A16 LYS 15 HE2 0.01 -0.02 0.01 -0.04 2.99 2.95 1je9A16 LYS 15 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.91 1je9A16 THR 16 H -0.01 0.14 0.17 -0.55 8.28 8.03 1je9A16 THR 16 HA -0.02 0.30 1.15 -0.75 4.39 5.06 1je9A16 THR 16 HB -0.02 -0.08 -0.01 -0.04 4.32 4.17 1je9A16 THR 16 HG23 -0.01 -0.03 -0.04 -0.04 1.22 1.10 1je9A16 CYS 17 H -0.00 0.39 0.22 -0.55 8.50 8.56 1je9A16 CYS 17 HA 0.01 0.17 0.87 -0.75 4.58 4.87 1je9A16 CYS 17 HB2 0.01 0.03 -0.05 -0.04 2.97 2.92 1je9A16 CYS 17 HB3 0.02 -0.06 0.05 -0.04 2.97 2.94 1je9A16 SER 18 H 0.01 0.18 0.12 -0.55 8.46 8.22 1je9A16 SER 18 HA 0.01 0.23 0.99 -0.75 4.49 4.96 1je9A16 SER 18 HB2 0.01 0.02 0.08 -0.04 3.95 4.02 1je9A16 SER 18 HB3 0.01 0.06 0.03 -0.04 3.93 3.98 1je9A16 GLY 19 H 0.01 0.29 0.04 -0.55 8.43 8.23 1je9A16 GLY 19 HA2 0.01 0.03 0.38 -0.51 4.01 3.92 1je9A16 GLY 19 HA3 0.01 0.17 0.81 -0.51 4.01 4.48 1je9A16 GLU 20 H 0.02 -0.04 -0.56 -0.55 8.60 7.48 1je9A16 GLU 20 HA 0.02 0.08 0.32 -0.75 4.29 3.96 1je9A16 GLU 20 HB2 0.03 -0.05 -0.08 -0.04 2.09 1.95 1je9A16 GLU 20 HB3 0.04 -0.05 0.03 -0.04 1.99 1.97 1je9A16 GLU 20 HG2 0.03 0.01 -0.05 -0.04 2.34 2.30 1je9A16 GLU 20 HG3 0.04 -0.02 0.00 -0.04 2.34 2.33 1je9A16 THR 21 H 0.03 0.02 0.12 -0.55 8.28 7.91 1je9A16 THR 21 HA 0.02 0.19 0.65 -0.75 4.39 4.49 1je9A16 THR 21 HB 0.02 -0.05 0.01 -0.04 4.32 4.26 1je9A16 THR 21 HG23 0.01 0.00 0.02 -0.04 1.22 1.21 1je9A16 ASN 22 H 0.04 0.00 0.19 -0.55 8.53 8.22 1je9A16 ASN 22 HA 0.05 0.22 1.00 -0.75 4.76 5.27 1je9A16 ASN 22 HB2 0.06 -0.00 -0.06 -0.04 2.88 2.84 1je9A16 ASN 22 HB3 0.05 0.06 0.04 -0.04 2.79 2.90 1je9A16 ASN 22 HD21 0.03 0.03 -0.07 -0.04 7.03 6.97 1je9A16 ASN 22 HD22 0.02 0.02 -0.04 -0.04 7.74 7.69 1je9A16 CYS 23 H 0.07 0.63 0.47 -0.55 8.50 9.12 1je9A16 CYS 23 HA 0.14 -0.03 1.18 -0.75 4.58 5.12 1je9A16 CYS 23 HB2 0.04 0.02 0.19 -0.04 2.97 3.18 1je9A16 CYS 23 HB3 -0.00 -0.00 0.33 -0.04 2.97 3.25 1je9A16 TYR 24 H -0.13 0.39 0.38 -0.55 8.29 8.38 1je9A16 TYR 24 HA 0.08 0.16 0.77 -0.75 4.56 4.82 1je9A16 TYR 24 HB2 0.05 -0.09 -0.08 -0.04 3.06 2.90 1je9A16 TYR 24 HB3 0.04 0.27 -0.17 -0.04 2.98 3.08 1je9A16 TYR 24 HD2 0.05 0.00 -0.42 -0.04 7.15 6.74 1je9A16 TYR 24 HE2 0.05 -0.01 -0.53 -0.04 6.85 6.32 1je9A16 LYS 25 H 0.33 0.36 0.20 -0.55 8.42 8.75 1je9A16 LYS 25 HA 0.15 0.18 0.83 -0.75 4.32 4.73 1je9A16 LYS 25 HB2 0.18 -0.10 -0.19 -0.04 1.87 1.72 1je9A16 LYS 25 HB3 0.52 -0.03 0.05 -0.04 1.79 2.29 1je9A16 LYS 25 HG2 0.21 0.20 0.11 -0.04 1.46 1.94 1je9A16 LYS 25 HG3 0.09 0.19 0.08 -0.04 1.46 1.78 1je9A16 LYS 25 HD2 0.25 -0.10 -0.21 -0.04 1.69 1.59 1je9A16 LYS 25 HD3 -0.01 -0.03 -0.14 -0.04 1.68 1.46 1je9A16 LYS 25 HE2 -0.18 0.09 -0.19 -0.04 2.99 2.67 1je9A16 LYS 25 HE3 0.01 -0.11 -0.24 -0.04 2.99 2.61 1je9A16 LYS 26 H 0.32 0.64 0.32 -0.55 8.42 9.14 1je9A16 LYS 26 HA -0.24 0.20 1.07 -0.75 4.32 4.59 1je9A16 LYS 26 HB2 0.21 0.10 0.09 -0.04 1.87 2.23 1je9A16 LYS 26 HB3 0.12 -0.05 -0.01 -0.04 1.79 1.82 1je9A16 LYS 26 HG2 0.36 0.04 0.04 -0.04 1.46 1.86 1je9A16 LYS 26 HG3 0.52 -0.05 -0.14 -0.04 1.46 1.76 1je9A16 LYS 26 HD2 0.39 -0.02 -0.22 -0.04 1.69 1.80 1je9A16 LYS 26 HD3 0.44 0.00 -0.24 -0.04 1.68 1.84 1je9A16 LYS 26 HE2 0.09 0.02 -0.14 -0.04 2.99 2.92 1je9A16 LYS 26 HE3 0.15 -0.04 -0.12 -0.04 2.99 2.94 1je9A16 TRP 27 H -0.28 0.72 0.31 -0.55 7.97 8.17 1je9A16 TRP 27 HA -0.26 0.15 0.76 -0.75 4.62 4.52 1je9A16 TRP 27 HB2 -0.16 0.05 0.09 -0.04 3.23 3.17 1je9A16 TRP 27 HB3 -0.12 0.03 0.04 -0.04 3.23 3.14 1je9A16 TRP 27 HD1 -0.00 0.01 -0.17 -0.04 7.22 7.01 1je9A16 TRP 27 HE1 0.02 -0.01 -0.06 -0.04 10.20 10.11 1je9A16 TRP 27 HE3 0.04 0.03 -0.73 -0.04 7.59 6.89 1je9A16 TRP 27 HZ2 0.03 -0.01 -0.09 -0.04 7.44 7.32 1je9A16 TRP 27 HZ3 0.05 0.08 -0.21 -0.04 7.13 7.01 1je9A16 TRP 27 HH2 0.04 0.00 -0.12 -0.04 7.19 7.07 1je9A16 TRP 28 H -0.46 0.56 0.36 -0.55 7.97 7.87 1je9A16 TRP 28 HA 0.06 0.17 0.71 -0.75 4.62 4.81 1je9A16 TRP 28 HB2 0.02 -0.01 0.13 -0.04 3.23 3.32 1je9A16 TRP 28 HB3 -0.01 0.01 -0.09 -0.04 3.23 3.10 1je9A16 TRP 28 HD1 0.04 0.04 -0.30 -0.04 7.22 6.95 1je9A16 TRP 28 HE1 0.03 -0.03 -0.14 -0.04 10.20 10.02 1je9A16 TRP 28 HE3 0.02 0.00 -0.39 -0.04 7.59 7.18 1je9A16 TRP 28 HZ2 0.04 0.01 -0.11 -0.04 7.44 7.34 1je9A16 TRP 28 HZ3 0.07 0.01 -0.26 -0.04 7.13 6.92 1je9A16 TRP 28 HH2 0.06 0.02 -0.16 -0.04 7.19 7.06 1je9A16 SER 29 H 0.38 0.27 0.19 -0.55 8.46 8.75 1je9A16 SER 29 HA 0.03 0.25 0.94 -0.75 4.49 4.95 1je9A16 SER 29 HB2 0.11 -0.03 0.03 -0.04 3.95 4.02 1je9A16 SER 29 HB3 0.06 0.05 0.04 -0.04 3.93 4.04 1je9A16 ASP 30 H 0.07 0.35 0.05 -0.55 8.40 8.31 1je9A16 ASP 30 HA 0.14 0.18 0.59 -0.75 4.63 4.79 1je9A16 ASP 30 HB2 0.27 0.17 -0.13 -0.04 2.71 2.98 1je9A16 ASP 30 HB3 0.29 -0.20 0.05 -0.04 2.70 2.81 1je9A16 HIS 31 H 0.10 0.05 0.15 -0.55 8.41 8.17 1je9A16 HIS 31 HA 0.04 0.29 0.99 -0.75 4.63 5.20 1je9A16 HIS 31 HB2 0.04 0.05 0.06 -0.04 3.26 3.37 1je9A16 HIS 31 HB3 0.05 0.04 0.01 -0.04 3.20 3.26 1je9A16 HIS 31 HD2 0.04 0.04 -0.11 -0.04 6.97 6.89 1je9A16 HIS 31 HE1 0.11 0.04 -0.01 -0.04 7.75 7.85 1je9A16 ARG 32 H -0.71 -0.02 0.07 -0.55 8.46 7.25 1je9A16 ARG 32 HA -0.13 0.23 0.65 -0.75 4.34 4.33 1je9A16 ARG 32 HB2 -0.51 -0.07 0.07 -0.04 1.90 1.36 1je9A16 ARG 32 HB3 -0.18 0.04 0.14 -0.04 1.80 1.76 1je9A16 ARG 32 HG2 -0.07 0.05 0.04 -0.04 1.67 1.66 1je9A16 ARG 32 HG3 -0.12 -0.01 -0.05 -0.04 1.67 1.45 1je9A16 ARG 32 HD2 -0.06 -0.02 0.01 -0.04 3.22 3.11 1je9A16 ARG 32 HD3 -0.01 0.04 0.01 -0.04 3.22 3.22 1je9A16 GLY 33 H -0.06 0.13 -0.89 -0.55 8.43 7.06 1je9A16 GLY 33 HA2 -0.03 0.07 0.22 -0.51 4.01 3.76 1je9A16 GLY 33 HA3 -0.07 0.12 0.56 -0.51 4.01 4.11 1je9A16 THR 34 H -0.11 0.25 0.20 -0.55 8.28 8.07 1je9A16 THR 34 HA -0.16 0.31 1.21 -0.75 4.39 4.99 1je9A16 THR 34 HB -0.10 -0.04 0.14 -0.04 4.32 4.28 1je9A16 THR 34 HG23 -0.04 0.01 -0.07 -0.04 1.22 1.08 1je9A16 ILE 35 H -0.68 0.28 0.14 -0.55 8.25 7.44 1je9A16 ILE 35 HA -0.37 0.17 0.87 -0.75 4.18 4.10 1je9A16 ILE 35 HB -1.89 -0.05 -0.02 -0.04 1.89 -0.11 1je9A16 ILE 35 HG12 -0.22 0.10 -0.13 -0.04 1.49 1.21 1je9A16 ILE 35 HG13 -0.36 -0.07 -0.23 -0.04 1.21 0.51 1je9A16 ILE 35 HG23 -0.29 -0.02 -0.00 -0.04 0.93 0.58 1je9A16 ILE 35 HD13 0.21 -0.01 -0.08 -0.04 0.88 0.95 1je9A16 ILE 36 H -0.29 0.12 0.23 -0.55 8.25 7.76 1je9A16 ILE 36 HA -0.08 0.33 1.11 -0.75 4.18 4.78 1je9A16 ILE 36 HB 0.03 0.14 0.03 -0.04 1.89 2.05 1je9A16 ILE 36 HG12 -0.14 -0.14 0.12 -0.04 1.49 1.30 1je9A16 ILE 36 HG13 -0.07 0.04 -0.06 -0.04 1.21 1.08 1je9A16 ILE 36 HG23 -0.17 0.06 -0.32 -0.04 0.93 0.46 1je9A16 ILE 36 HD13 -0.16 0.01 -0.05 -0.04 0.88 0.64 1je9A16 GLU 37 H 0.20 0.64 0.31 -0.55 8.60 9.21 1je9A16 GLU 37 HA 0.07 0.16 0.88 -0.75 4.29 4.64 1je9A16 GLU 37 HB2 0.19 0.12 -0.01 -0.04 2.09 2.35 1je9A16 GLU 37 HB3 0.19 -0.01 0.01 -0.04 1.99 2.13 1je9A16 GLU 37 HG2 0.52 -0.07 -0.23 -0.04 2.34 2.52 1je9A16 GLU 37 HG3 0.51 0.03 -0.04 -0.04 2.34 2.79 1je9A16 ARG 38 H 0.03 0.12 0.08 -0.55 8.46 8.14 1je9A16 ARG 38 HA -0.15 0.24 0.95 -0.75 4.34 4.62 1je9A16 ARG 38 HB2 -0.01 -0.17 -0.22 -0.04 1.90 1.46 1je9A16 ARG 38 HB3 -0.09 0.03 0.11 -0.04 1.80 1.80 1je9A16 ARG 38 HG2 0.05 -0.03 0.01 -0.04 1.67 1.65 1je9A16 ARG 38 HG3 0.03 0.10 0.04 -0.04 1.67 1.79 1je9A16 ARG 38 HD2 0.01 -0.00 -0.41 -0.04 3.22 2.78 1je9A16 ARG 38 HD3 0.01 -0.22 -0.21 -0.04 3.22 2.75 1je9A16 GLY 39 H -0.52 0.37 0.28 -0.55 8.43 8.01 1je9A16 GLY 39 HA2 -0.14 0.10 0.35 -0.51 4.01 3.81 1je9A16 GLY 39 HA3 -0.38 0.06 0.36 -0.51 4.01 3.54 1je9A16 CYS 40 H 0.16 0.20 0.09 -0.55 8.50 8.40 1je9A16 CYS 40 HA 0.11 0.15 1.14 -0.75 4.58 5.23 1je9A16 CYS 40 HB2 0.05 -0.02 0.04 -0.04 2.97 3.00 1je9A16 CYS 40 HB3 0.08 -0.02 0.14 -0.04 2.97 3.13 1je9A16 GLY 41 H 0.35 0.25 0.19 -0.55 8.43 8.68 1je9A16 GLY 41 HA2 0.08 -0.01 0.27 -0.51 4.01 3.84 1je9A16 GLY 41 HA3 0.05 0.10 0.66 -0.51 4.01 4.31 1je9A16 CYS 42 H -0.09 0.11 -0.02 -0.55 8.50 7.95 1je9A16 CYS 42 HA -0.16 0.12 0.43 -0.75 4.58 4.21 1je9A16 CYS 42 HB2 0.02 0.08 -0.23 -0.04 2.97 2.79 1je9A16 CYS 42 HB3 -0.02 -0.04 0.05 -0.04 2.97 2.91 1je9A16 PRO 43 HA -0.10 0.09 0.46 -0.51 4.44 4.38 1je9A16 PRO 43 HB2 -0.13 0.03 0.12 -0.04 2.28 2.26 1je9A16 PRO 43 HB3 -0.12 -0.01 0.08 -0.04 2.02 1.93 1je9A16 PRO 43 HG2 -0.32 0.16 -0.14 -0.04 2.03 1.68 1je9A16 PRO 43 HG3 -0.27 0.02 -0.06 -0.04 2.03 1.68 1je9A16 PRO 43 HD2 -0.72 0.14 -0.17 -0.04 3.68 2.89 1je9A16 PRO 43 HD3 -0.37 -0.05 -0.05 -0.04 3.65 3.14 1je9A16 LYS 44 H -0.09 0.04 0.09 -0.55 8.42 7.90 1je9A16 LYS 44 HA -0.08 0.21 0.66 -0.75 4.32 4.36 1je9A16 LYS 44 HB2 -0.06 -0.05 0.09 -0.04 1.87 1.81 1je9A16 LYS 44 HB3 -0.06 0.05 0.12 -0.04 1.79 1.86 1je9A16 LYS 44 HG2 -0.05 0.02 0.04 -0.04 1.46 1.43 1je9A16 LYS 44 HG3 -0.05 0.06 0.04 -0.04 1.46 1.47 1je9A16 LYS 44 HD2 -0.04 0.02 -0.03 -0.04 1.69 1.60 1je9A16 LYS 44 HD3 -0.05 -0.04 -0.12 -0.04 1.68 1.43 1je9A16 LYS 44 HE2 -0.04 -0.02 -0.00 -0.04 2.99 2.89 1je9A16 LYS 44 HE3 -0.04 -0.00 0.01 -0.04 2.99 2.91 1je9A16 VAL 45 H -0.07 0.24 0.17 -0.55 8.24 8.02 1je9A16 VAL 45 HA -0.10 0.08 0.57 -0.75 4.13 3.93 1je9A16 VAL 45 HB -0.10 -0.04 0.05 -0.04 2.12 1.99 1je9A16 VAL 45 HG13 -0.10 0.04 -0.26 -0.04 0.97 0.61 1je9A16 VAL 45 HG23 -0.10 0.02 -0.09 -0.04 0.95 0.74 1je9A16 LYS 46 H -0.11 0.07 0.09 -0.55 8.42 7.92 1je9A16 LYS 46 HA -0.07 0.14 0.54 -0.75 4.32 4.17 1je9A16 LYS 46 HB2 -0.12 -0.05 -0.04 -0.04 1.87 1.63 1je9A16 LYS 46 HB3 -0.08 0.06 0.13 -0.04 1.79 1.85 1je9A16 LYS 46 HG2 -0.10 -0.03 -0.03 -0.04 1.46 1.25 1je9A16 LYS 46 HG3 -0.17 -0.01 0.03 -0.04 1.46 1.27 1je9A16 LYS 46 HD2 -0.13 0.01 -0.01 -0.04 1.69 1.52 1je9A16 LYS 46 HD3 -0.09 0.03 0.00 -0.04 1.68 1.58 1je9A16 LYS 46 HE2 -0.09 0.00 -0.04 -0.04 2.99 2.83 1je9A16 LYS 46 HE3 -0.15 -0.01 -0.03 -0.04 2.99 2.76 1je9A16 PRO 47 HA -0.03 0.12 0.57 -0.51 4.44 4.58 1je9A16 PRO 47 HB2 -0.02 0.03 0.14 -0.04 2.28 2.39 1je9A16 PRO 47 HB3 -0.03 0.04 0.11 -0.04 2.02 2.10 1je9A16 PRO 47 HG2 -0.03 0.03 0.15 -0.04 2.03 2.15 1je9A16 PRO 47 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1je9A16 PRO 47 HD2 -0.05 0.08 0.18 -0.04 3.68 3.84 1je9A16 PRO 47 HD3 -0.05 0.12 0.23 -0.04 3.65 3.91 1je9A16 GLY 48 H -0.03 0.33 0.10 -0.55 8.43 8.28 1je9A16 GLY 48 HA2 0.02 0.01 0.35 -0.51 4.01 3.87 1je9A16 GLY 48 HA3 0.01 0.17 0.78 -0.51 4.01 4.45 1je9A16 VAL 49 H -0.04 0.10 -0.20 -0.55 8.24 7.56 1je9A16 VAL 49 HA 0.16 0.06 0.74 -0.75 4.13 4.33 1je9A16 VAL 49 HB -0.11 -0.07 0.00 -0.04 2.12 1.91 1je9A16 VAL 49 HG13 -0.14 0.01 -0.00 -0.04 0.97 0.79 1je9A16 VAL 49 HG23 0.15 0.06 -0.22 -0.04 0.95 0.91 1je9A16 ASN 50 H -0.15 0.63 0.51 -0.55 8.53 8.97 1je9A16 ASN 50 HA -0.28 0.11 0.70 -0.75 4.76 4.54 1je9A16 ASN 50 HB2 -1.70 -0.02 0.10 -0.04 2.88 1.23 1je9A16 ASN 50 HB3 -0.54 -0.01 0.13 -0.04 2.79 2.33 1je9A16 ASN 50 HD21 -0.09 0.13 0.07 -0.04 7.03 7.10 1je9A16 ASN 50 HD22 0.11 -0.02 0.05 -0.04 7.74 7.85 1je9A16 LEU 51 H -0.41 0.25 0.24 -0.55 8.37 7.90 1je9A16 LEU 51 HA -0.46 0.19 0.77 -0.75 4.35 4.09 1je9A16 LEU 51 HB2 -0.14 0.05 -0.22 -0.04 1.64 1.29 1je9A16 LEU 51 HB3 -0.15 -0.01 -0.12 -0.04 1.64 1.32 1je9A16 LEU 51 HG -0.04 -0.02 -0.31 -0.04 1.64 1.23 1je9A16 LEU 51 HD13 0.11 0.01 -0.28 -0.04 0.93 0.72 1je9A16 LEU 51 HD23 -0.13 -0.00 -0.27 -0.04 0.89 0.45 1je9A16 ASN 52 H 0.03 0.39 0.20 -0.55 8.53 8.60 1je9A16 ASN 52 HA 0.04 0.06 0.72 -0.75 4.76 4.82 1je9A16 ASN 52 HB2 0.16 0.01 0.11 -0.04 2.88 3.12 1je9A16 ASN 52 HB3 0.21 -0.02 -0.27 -0.04 2.79 2.68 1je9A16 ASN 52 HD21 0.20 0.01 -0.13 -0.04 7.03 7.06 1je9A16 ASN 52 HD22 0.18 0.01 -0.10 -0.04 7.74 7.79 1je9A16 CYS 53 H 0.07 0.13 0.18 -0.55 8.50 8.33 1je9A16 CYS 53 HA 0.18 0.16 1.02 -0.75 4.58 5.19 1je9A16 CYS 53 HB2 0.05 -0.06 0.07 -0.04 2.97 2.99 1je9A16 CYS 53 HB3 0.09 0.19 0.22 -0.04 2.97 3.43 1je9A16 CYS 54 H 0.11 0.78 0.34 -0.55 8.50 9.19 1je9A16 CYS 54 HA 0.06 0.09 0.56 -0.75 4.58 4.53 1je9A16 CYS 54 HB2 0.05 -0.14 0.04 -0.04 2.97 2.88 1je9A16 CYS 54 HB3 0.08 0.19 -0.04 -0.04 2.97 3.15 1je9A16 ARG 55 H 0.04 0.21 0.10 -0.55 8.46 8.26 1je9A16 ARG 55 HA 0.03 0.20 1.00 -0.75 4.34 4.82 1je9A16 ARG 55 HB2 0.02 0.02 0.25 -0.04 1.90 2.15 1je9A16 ARG 55 HB3 0.03 0.09 0.14 -0.04 1.80 2.02 1je9A16 ARG 55 HG2 0.03 -0.01 -0.18 -0.04 1.67 1.48 1je9A16 ARG 55 HG3 0.03 -0.01 0.06 -0.04 1.67 1.71 1je9A16 ARG 55 HD2 0.02 0.02 -0.00 -0.04 3.22 3.22 1je9A16 ARG 55 HD3 0.02 0.01 -0.02 -0.04 3.22 3.19 1je9A16 THR 56 H 0.03 0.12 -0.16 -0.55 8.28 7.72 1je9A16 THR 56 HA 0.01 0.24 0.96 -0.75 4.39 4.84 1je9A16 THR 56 HB 0.02 0.06 -0.12 -0.04 4.32 4.24 1je9A16 THR 56 HG23 0.01 0.01 0.04 -0.04 1.22 1.23 1je9A16 ASP 57 H -0.00 0.18 0.11 -0.55 8.40 8.14 1je9A16 ASP 57 HA -0.03 -0.02 0.36 -0.75 4.63 4.18 1je9A16 ASP 57 HB2 -0.02 0.03 0.11 -0.04 2.71 2.79 1je9A16 ASP 57 HB3 -0.04 0.08 0.04 -0.04 2.70 2.74 1je9A16 ARG 58 H -0.09 0.15 0.16 -0.55 8.46 8.13 1je9A16 ARG 58 HA -0.17 -0.06 0.36 -0.75 4.34 3.71 1je9A16 ARG 58 HB2 0.01 0.24 -0.06 -0.04 1.90 2.05 1je9A16 ARG 58 HB3 0.20 -0.05 0.19 -0.04 1.80 2.10 1je9A16 ARG 58 HG2 -0.64 0.05 0.02 -0.04 1.67 1.06 1je9A16 ARG 58 HG3 -0.16 -0.02 -0.16 -0.04 1.67 1.29 1je9A16 ARG 58 HD2 0.03 0.00 -0.05 -0.04 3.22 3.16 1je9A16 ARG 58 HD3 0.05 -0.01 -0.03 -0.04 3.22 3.19 1je9A16 CYS 59 H 0.01 0.38 -0.29 -0.55 8.50 8.06 1je9A16 CYS 59 HA 0.04 0.13 0.30 -0.75 4.58 4.29 1je9A16 CYS 59 HB2 0.05 0.02 -0.00 -0.04 2.97 2.99 1je9A16 CYS 59 HB3 0.03 -0.03 -0.01 -0.04 2.97 2.92 1je9A16 ASN 60 H 0.08 -0.05 -0.31 -0.55 8.53 7.70 1je9A16 ASN 60 HA 0.08 0.25 0.60 -0.75 4.76 4.93 1je9A16 ASN 60 HB2 0.05 0.04 0.24 -0.04 2.88 3.17 1je9A16 ASN 60 HB3 0.05 -0.00 -0.14 -0.04 2.79 2.66 1je9A16 ASN 60 HD21 -0.14 0.40 0.41 -0.04 7.03 7.65 1je9A16 ASN 60 HD22 -0.05 -0.00 0.21 -0.04 7.74 7.85 1je9A16 ASN 61 H 0.10 0.28 -0.80 -0.55 8.53 7.56 1je9A16 ASN 61 HA -0.26 0.03 0.21 -0.75 4.76 3.99 1je9A16 ASN 61 HB2 -0.14 -0.03 0.06 -0.04 2.88 2.72 1je9A16 ASN 61 HB3 0.18 0.14 0.10 -0.04 2.79 3.17 1je9A16 ASN 61 HD21 0.06 0.63 0.17 -0.04 7.03 7.85 1je9A16 ASN 61 HD22 0.00 -0.08 0.01 -0.04 7.74 7.63