============================================================================= 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 -4.344 7.052 -3.792 -99.200 -91.000 TYR 24 0.840 4.039 0.630 2.953 -99.200 -91.000 TRP 27 1.040 0.036 -6.984 -4.944 -99.200 -91.000 TRP6 27 1.020 1.379 -5.057 -5.144 -99.200 -91.000 TRP 28 1.040 -3.227 -10.392 1.466 -99.200 -91.000 TRP6 28 1.020 -2.655 -8.280 2.343 -99.200 -91.000 HIS 31 0.900 -8.849 -17.408 4.463 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1je9A4 LEU 1 HA -0.03 -0.06 0.18 -0.75 4.35 3.69 1je9A4 LEU 1 HB2 -0.02 0.13 0.01 -0.04 1.64 1.72 1je9A4 LEU 1 HB3 -0.04 -0.11 -0.15 -0.04 1.64 1.29 1je9A4 LEU 1 HG -0.02 0.01 -0.04 -0.04 1.64 1.55 1je9A4 LEU 1 HD13 -0.02 0.01 -0.13 -0.04 0.93 0.76 1je9A4 LEU 1 HD23 -0.05 -0.07 -0.30 -0.04 0.89 0.43 1je9A4 GLU 2 H -0.05 0.10 0.03 -0.55 8.60 8.13 1je9A4 GLU 2 HA -0.06 0.44 0.82 -0.75 4.29 4.73 1je9A4 GLU 2 HB2 -0.05 -0.06 0.18 -0.04 2.09 2.11 1je9A4 GLU 2 HB3 -0.09 -0.06 0.27 -0.04 1.99 2.06 1je9A4 GLU 2 HG2 -0.05 -0.06 0.07 -0.04 2.34 2.26 1je9A4 GLU 2 HG3 -0.04 0.21 0.12 -0.04 2.34 2.59 1je9A4 CYS 3 H -0.09 0.34 -0.17 -0.55 8.50 8.04 1je9A4 CYS 3 HA -0.18 -0.09 0.53 -0.75 4.58 4.08 1je9A4 CYS 3 HB2 -0.09 0.06 -0.03 -0.04 2.97 2.87 1je9A4 CYS 3 HB3 -0.08 -0.08 0.17 -0.04 2.97 2.93 1je9A4 HIS 4 H -0.03 0.06 0.13 -0.55 8.41 8.02 1je9A4 HIS 4 HA -0.02 0.48 0.93 -0.75 4.63 5.26 1je9A4 HIS 4 HB2 -0.02 -0.00 -0.15 -0.04 3.26 3.05 1je9A4 HIS 4 HB3 -0.01 -0.03 0.01 -0.04 3.20 3.13 1je9A4 HIS 4 HD2 -0.02 -0.07 -0.31 -0.04 6.97 6.53 1je9A4 HIS 4 HE1 -0.02 0.02 -0.20 -0.04 7.75 7.51 1je9A4 ASN 5 H 0.12 0.28 0.09 -0.55 8.53 8.47 1je9A4 ASN 5 HA 0.05 0.03 0.51 -0.75 4.76 4.59 1je9A4 ASN 5 HB2 0.03 -0.01 0.09 -0.04 2.88 2.95 1je9A4 ASN 5 HB3 0.01 0.04 -0.24 -0.04 2.79 2.57 1je9A4 ASN 5 HD21 0.02 -0.02 0.08 -0.04 7.03 7.07 1je9A4 ASN 5 HD22 0.02 0.03 -0.03 -0.04 7.74 7.72 1je9A4 GLN 6 H 0.03 0.18 0.01 -0.55 8.47 8.14 1je9A4 GLN 6 HA 0.01 0.20 0.96 -0.75 4.36 4.78 1je9A4 GLN 6 HB2 -0.03 0.34 -0.11 -0.04 2.15 2.30 1je9A4 GLN 6 HB3 -0.02 -0.05 -0.07 -0.04 2.02 1.84 1je9A4 GLN 6 HG2 -0.10 -0.25 0.07 -0.04 2.40 2.07 1je9A4 GLN 6 HG3 -0.05 -0.01 0.17 -0.04 2.39 2.47 1je9A4 GLN 6 HE21 -0.17 -0.01 -0.00 -0.04 6.97 6.76 1je9A4 GLN 6 HE22 -0.13 -0.03 -0.10 -0.04 7.69 7.39 1je9A4 GLN 7 H 0.02 0.16 0.08 -0.55 8.47 8.18 1je9A4 GLN 7 HA -0.00 0.35 0.80 -0.75 4.36 4.76 1je9A4 GLN 7 HB2 0.04 -0.04 0.08 -0.04 2.15 2.19 1je9A4 GLN 7 HB3 0.07 -0.06 0.09 -0.04 2.02 2.07 1je9A4 GLN 7 HG2 0.04 -0.01 0.13 -0.04 2.40 2.52 1je9A4 GLN 7 HG3 0.02 0.09 0.23 -0.04 2.39 2.68 1je9A4 GLN 7 HE21 0.03 0.04 0.05 -0.04 6.97 7.05 1je9A4 GLN 7 HE22 0.04 -0.03 0.02 -0.04 7.69 7.68 1je9A4 SER 8 H -0.06 0.34 0.28 -0.55 8.46 8.47 1je9A4 SER 8 HA -0.08 -0.05 0.36 -0.75 4.49 3.97 1je9A4 SER 8 HB2 -0.03 0.23 0.16 -0.04 3.95 4.27 1je9A4 SER 8 HB3 -0.05 -0.08 0.14 -0.04 3.93 3.90 1je9A4 SER 9 H -0.05 0.01 0.07 -0.55 8.46 7.94 1je9A4 SER 9 HA -0.04 -0.13 0.42 -0.75 4.49 3.99 1je9A4 SER 9 HB2 -0.02 0.24 0.33 -0.04 3.95 4.46 1je9A4 SER 9 HB3 -0.02 -0.05 0.07 -0.04 3.93 3.89 1je9A4 GLN 10 H -0.05 -0.02 0.09 -0.55 8.47 7.95 1je9A4 GLN 10 HA -0.07 0.04 0.23 -0.75 4.36 3.80 1je9A4 GLN 10 HB2 -0.04 0.03 -0.00 -0.04 2.15 2.10 1je9A4 GLN 10 HB3 -0.05 -0.05 0.14 -0.04 2.02 2.02 1je9A4 GLN 10 HG2 -0.05 0.02 0.05 -0.04 2.40 2.39 1je9A4 GLN 10 HG3 -0.06 -0.03 0.09 -0.04 2.39 2.35 1je9A4 GLN 10 HE21 -0.04 0.01 0.02 -0.04 6.97 6.93 1je9A4 GLN 10 HE22 -0.03 0.01 0.02 -0.04 7.69 7.65 1je9A4 ALA 11 H -0.07 0.02 0.12 -0.55 8.40 7.93 1je9A4 ALA 11 HA -0.05 -0.04 0.38 -0.75 4.34 3.87 1je9A4 ALA 11 HB3 -0.03 -0.02 0.04 -0.04 1.41 1.37 1je9A4 PRO 12 HA -0.13 0.06 0.25 -0.51 4.44 4.11 1je9A4 PRO 12 HB2 -0.34 -0.00 -0.09 -0.04 2.28 1.80 1je9A4 PRO 12 HB3 -0.78 -0.04 0.06 -0.04 2.02 1.22 1je9A4 PRO 12 HG2 -0.30 0.03 0.05 -0.04 2.03 1.76 1je9A4 PRO 12 HG3 -0.27 0.14 0.05 -0.04 2.03 1.91 1je9A4 PRO 12 HD2 -0.11 0.08 0.17 -0.04 3.68 3.78 1je9A4 PRO 12 HD3 -0.12 -0.08 0.19 -0.04 3.65 3.60 1je9A4 THR 13 H 0.03 0.01 0.07 -0.55 8.28 7.85 1je9A4 THR 13 HA 0.05 0.18 0.91 -0.75 4.39 4.78 1je9A4 THR 13 HB 0.04 -0.05 -0.02 -0.04 4.32 4.26 1je9A4 THR 13 HG23 0.02 0.01 -0.02 -0.04 1.22 1.19 1je9A4 THR 14 H 0.07 0.15 0.10 -0.55 8.28 8.05 1je9A4 THR 14 HA -0.01 0.24 0.61 -0.75 4.39 4.48 1je9A4 THR 14 HB -0.04 0.06 0.05 -0.04 4.32 4.35 1je9A4 THR 14 HG23 0.05 -0.02 -0.03 -0.04 1.22 1.18 1je9A4 LYS 15 H -0.05 0.43 0.15 -0.55 8.42 8.40 1je9A4 LYS 15 HA -0.01 0.20 0.80 -0.75 4.32 4.56 1je9A4 LYS 15 HB2 -0.00 0.05 -0.26 -0.04 1.87 1.62 1je9A4 LYS 15 HB3 -0.02 -0.04 -0.09 -0.04 1.79 1.59 1je9A4 LYS 15 HG2 -0.00 -0.03 0.13 -0.04 1.46 1.51 1je9A4 LYS 15 HG3 0.00 0.07 -0.05 -0.04 1.46 1.44 1je9A4 LYS 15 HD2 -0.01 -0.03 -0.10 -0.04 1.69 1.51 1je9A4 LYS 15 HD3 -0.01 0.05 0.01 -0.04 1.68 1.70 1je9A4 LYS 15 HE2 0.01 0.05 -0.03 -0.04 2.99 2.98 1je9A4 LYS 15 HE3 0.01 -0.02 -0.02 -0.04 2.99 2.91 1je9A4 THR 16 H -0.02 0.21 0.12 -0.55 8.28 8.05 1je9A4 THR 16 HA -0.03 0.28 0.71 -0.75 4.39 4.60 1je9A4 THR 16 HB -0.01 -0.05 -0.06 -0.04 4.32 4.15 1je9A4 THR 16 HG23 -0.02 0.03 -0.04 -0.04 1.22 1.15 1je9A4 CYS 17 H -0.02 0.48 0.08 -0.55 8.50 8.48 1je9A4 CYS 17 HA -0.01 0.18 0.96 -0.75 4.58 4.96 1je9A4 CYS 17 HB2 -0.03 0.12 0.12 -0.04 2.97 3.14 1je9A4 CYS 17 HB3 -0.02 -0.15 0.19 -0.04 2.97 2.95 1je9A4 SER 18 H -0.01 0.22 -0.10 -0.55 8.46 8.03 1je9A4 SER 18 HA -0.01 0.16 0.48 -0.75 4.49 4.37 1je9A4 SER 18 HB2 -0.00 0.02 0.22 -0.04 3.95 4.15 1je9A4 SER 18 HB3 -0.00 0.02 0.08 -0.04 3.93 3.98 1je9A4 GLY 19 H -0.00 0.73 0.09 -0.55 8.43 8.71 1je9A4 GLY 19 HA2 0.00 0.04 0.42 -0.51 4.01 3.96 1je9A4 GLY 19 HA3 0.00 -0.00 0.31 -0.51 4.01 3.81 1je9A4 GLU 20 H -0.00 0.05 0.04 -0.55 8.60 8.14 1je9A4 GLU 20 HA 0.01 0.11 0.57 -0.75 4.29 4.22 1je9A4 GLU 20 HB2 -0.00 -0.00 0.10 -0.04 2.09 2.14 1je9A4 GLU 20 HB3 0.00 -0.02 0.11 -0.04 1.99 2.04 1je9A4 GLU 20 HG2 0.01 -0.01 -0.06 -0.04 2.34 2.24 1je9A4 GLU 20 HG3 0.02 0.03 -0.11 -0.04 2.34 2.24 1je9A4 THR 21 H 0.01 0.01 0.19 -0.55 8.28 7.95 1je9A4 THR 21 HA -0.00 0.26 0.92 -0.75 4.39 4.81 1je9A4 THR 21 HB 0.01 -0.09 0.13 -0.04 4.32 4.34 1je9A4 THR 21 HG23 0.00 0.01 0.01 -0.04 1.22 1.20 1je9A4 ASN 22 H 0.02 -0.01 0.24 -0.55 8.53 8.24 1je9A4 ASN 22 HA 0.01 0.18 0.88 -0.75 4.76 5.08 1je9A4 ASN 22 HB2 0.05 0.05 -0.02 -0.04 2.88 2.92 1je9A4 ASN 22 HB3 0.04 0.06 0.09 -0.04 2.79 2.94 1je9A4 ASN 22 HD21 0.04 0.03 -0.04 -0.04 7.03 7.02 1je9A4 ASN 22 HD22 0.02 0.01 0.00 -0.04 7.74 7.74 1je9A4 CYS 23 H 0.02 0.65 0.48 -0.55 8.50 9.10 1je9A4 CYS 23 HA -0.09 -0.01 1.18 -0.75 4.58 4.90 1je9A4 CYS 23 HB2 -0.03 0.01 0.11 -0.04 2.97 3.01 1je9A4 CYS 23 HB3 -0.09 -0.03 0.24 -0.04 2.97 3.04 1je9A4 TYR 24 H -0.31 0.27 0.38 -0.55 8.29 8.08 1je9A4 TYR 24 HA 0.08 0.12 0.75 -0.75 4.56 4.75 1je9A4 TYR 24 HB2 0.05 -0.11 -0.08 -0.04 3.06 2.88 1je9A4 TYR 24 HB3 0.04 0.16 -0.16 -0.04 2.98 2.97 1je9A4 TYR 24 HD2 0.06 0.08 -0.75 -0.04 7.15 6.50 1je9A4 TYR 24 HE2 0.05 0.04 -0.58 -0.04 6.85 6.32 1je9A4 LYS 25 H 0.36 0.38 0.20 -0.55 8.42 8.80 1je9A4 LYS 25 HA 0.35 0.20 0.89 -0.75 4.32 5.01 1je9A4 LYS 25 HB2 0.23 -0.10 -0.16 -0.04 1.87 1.80 1je9A4 LYS 25 HB3 0.54 -0.02 0.08 -0.04 1.79 2.35 1je9A4 LYS 25 HG2 0.34 0.11 0.01 -0.04 1.46 1.87 1je9A4 LYS 25 HG3 0.16 0.09 0.13 -0.04 1.46 1.80 1je9A4 LYS 25 HD2 -0.01 0.04 -0.25 -0.04 1.69 1.43 1je9A4 LYS 25 HD3 0.06 -0.05 -0.09 -0.04 1.68 1.56 1je9A4 LYS 25 HE2 -0.48 -0.03 -0.13 -0.04 2.99 2.32 1je9A4 LYS 25 HE3 -0.04 0.05 -0.19 -0.04 2.99 2.78 1je9A4 LYS 26 H 0.36 0.62 0.29 -0.55 8.42 9.13 1je9A4 LYS 26 HA -0.22 0.20 1.10 -0.75 4.32 4.64 1je9A4 LYS 26 HB2 0.24 0.06 0.07 -0.04 1.87 2.20 1je9A4 LYS 26 HB3 0.00 -0.02 0.02 -0.04 1.79 1.75 1je9A4 LYS 26 HG2 0.32 -0.00 0.01 -0.04 1.46 1.75 1je9A4 LYS 26 HG3 0.38 -0.02 -0.11 -0.04 1.46 1.66 1je9A4 LYS 26 HD2 -0.09 0.03 -0.21 -0.04 1.69 1.39 1je9A4 LYS 26 HD3 0.48 -0.03 -0.32 -0.04 1.68 1.78 1je9A4 LYS 26 HE2 0.13 -0.02 -0.14 -0.04 2.99 2.93 1je9A4 LYS 26 HE3 -0.00 0.02 -0.20 -0.04 2.99 2.76 1je9A4 TRP 27 H -0.32 0.72 0.35 -0.55 7.97 8.18 1je9A4 TRP 27 HA -0.52 0.20 0.82 -0.75 4.62 4.36 1je9A4 TRP 27 HB2 -0.22 0.02 0.17 -0.04 3.23 3.17 1je9A4 TRP 27 HB3 -0.17 0.04 0.03 -0.04 3.23 3.09 1je9A4 TRP 27 HD1 -0.02 0.01 -0.18 -0.04 7.22 6.98 1je9A4 TRP 27 HE1 0.01 -0.01 -0.08 -0.04 10.20 10.09 1je9A4 TRP 27 HE3 0.02 0.01 -0.72 -0.04 7.59 6.86 1je9A4 TRP 27 HZ2 0.02 -0.01 -0.09 -0.04 7.44 7.32 1je9A4 TRP 27 HZ3 0.05 0.08 -0.15 -0.04 7.13 7.07 1je9A4 TRP 27 HH2 0.03 0.01 -0.10 -0.04 7.19 7.09 1je9A4 TRP 28 H -0.45 0.56 0.45 -0.55 7.97 7.98 1je9A4 TRP 28 HA 0.05 0.12 0.67 -0.75 4.62 4.71 1je9A4 TRP 28 HB2 0.00 -0.04 0.15 -0.04 3.23 3.30 1je9A4 TRP 28 HB3 -0.04 0.06 0.01 -0.04 3.23 3.23 1je9A4 TRP 28 HD1 -0.00 -0.09 -0.15 -0.04 7.22 6.94 1je9A4 TRP 28 HE1 -0.02 0.01 -0.08 -0.04 10.20 10.07 1je9A4 TRP 28 HE3 -0.03 0.08 -0.37 -0.04 7.59 7.23 1je9A4 TRP 28 HZ2 0.02 0.02 -0.12 -0.04 7.44 7.31 1je9A4 TRP 28 HZ3 0.03 0.01 -0.22 -0.04 7.13 6.90 1je9A4 TRP 28 HH2 0.04 0.02 -0.16 -0.04 7.19 7.04 1je9A4 SER 29 H 0.33 0.23 0.10 -0.55 8.46 8.57 1je9A4 SER 29 HA 0.09 0.18 0.84 -0.75 4.49 4.84 1je9A4 SER 29 HB2 0.11 0.01 0.19 -0.04 3.95 4.22 1je9A4 SER 29 HB3 0.08 0.05 0.04 -0.04 3.93 4.06 1je9A4 ASP 30 H 0.29 0.35 0.10 -0.55 8.40 8.59 1je9A4 ASP 30 HA 0.12 0.17 0.64 -0.75 4.63 4.81 1je9A4 ASP 30 HB2 -0.12 -0.15 0.19 -0.04 2.71 2.60 1je9A4 ASP 30 HB3 0.15 0.03 0.07 -0.04 2.70 2.91 1je9A4 HIS 31 H 0.04 0.12 0.15 -0.55 8.41 8.18 1je9A4 HIS 31 HA 0.05 0.13 0.38 -0.75 4.63 4.44 1je9A4 HIS 31 HB2 0.03 0.06 0.01 -0.04 3.26 3.33 1je9A4 HIS 31 HB3 0.03 0.03 0.13 -0.04 3.20 3.35 1je9A4 HIS 31 HD2 0.03 0.02 0.11 -0.04 6.97 7.09 1je9A4 HIS 31 HE1 0.04 0.04 0.01 -0.04 7.75 7.79 1je9A4 ARG 32 H -0.81 0.01 -0.11 -0.55 8.46 7.00 1je9A4 ARG 32 HA 0.04 0.07 0.36 -0.75 4.34 4.06 1je9A4 ARG 32 HB2 -0.23 -0.07 0.03 -0.04 1.90 1.59 1je9A4 ARG 32 HB3 -0.03 0.05 -0.10 -0.04 1.80 1.68 1je9A4 ARG 32 HG2 0.07 0.04 0.04 -0.04 1.67 1.77 1je9A4 ARG 32 HG3 0.04 -0.05 0.02 -0.04 1.67 1.64 1je9A4 ARG 32 HD2 0.02 0.02 -0.04 -0.04 3.22 3.18 1je9A4 ARG 32 HD3 0.06 0.02 -0.01 -0.04 3.22 3.24 1je9A4 GLY 33 H -0.04 0.03 -0.59 -0.55 8.43 7.28 1je9A4 GLY 33 HA2 0.01 0.10 0.18 -0.51 4.01 3.79 1je9A4 GLY 33 HA3 -0.01 0.15 0.71 -0.51 4.01 4.35 1je9A4 THR 34 H -0.04 0.15 0.16 -0.55 8.28 8.01 1je9A4 THR 34 HA -0.11 0.24 1.02 -0.75 4.39 4.79 1je9A4 THR 34 HB -0.08 -0.04 0.16 -0.04 4.32 4.32 1je9A4 THR 34 HG23 -0.09 -0.00 0.00 -0.04 1.22 1.09 1je9A4 ILE 35 H -0.67 0.38 0.34 -0.55 8.25 7.75 1je9A4 ILE 35 HA -0.32 0.18 0.90 -0.75 4.18 4.19 1je9A4 ILE 35 HB -1.35 -0.06 -0.04 -0.04 1.89 0.40 1je9A4 ILE 35 HG12 -0.08 0.11 -0.30 -0.04 1.49 1.17 1je9A4 ILE 35 HG13 -0.13 -0.04 -0.57 -0.04 1.21 0.43 1je9A4 ILE 35 HG23 -0.16 0.02 -0.09 -0.04 0.93 0.66 1je9A4 ILE 35 HD13 0.33 -0.01 -0.14 -0.04 0.88 1.02 1je9A4 ILE 36 H -0.29 0.18 0.19 -0.55 8.25 7.79 1je9A4 ILE 36 HA -0.22 0.29 1.14 -0.75 4.18 4.64 1je9A4 ILE 36 HB 0.02 0.13 0.08 -0.04 1.89 2.07 1je9A4 ILE 36 HG12 -0.13 -0.16 0.17 -0.04 1.49 1.33 1je9A4 ILE 36 HG13 -0.07 0.12 0.04 -0.04 1.21 1.27 1je9A4 ILE 36 HG23 -0.17 0.04 -0.25 -0.04 0.93 0.51 1je9A4 ILE 36 HD13 -0.14 0.01 -0.05 -0.04 0.88 0.65 1je9A4 GLU 37 H 0.11 0.58 0.31 -0.55 8.60 9.04 1je9A4 GLU 37 HA 0.08 0.20 0.87 -0.75 4.29 4.69 1je9A4 GLU 37 HB2 0.23 0.10 0.07 -0.04 2.09 2.45 1je9A4 GLU 37 HB3 0.18 0.01 0.02 -0.04 1.99 2.16 1je9A4 GLU 37 HG2 0.38 -0.06 -0.21 -0.04 2.34 2.42 1je9A4 GLU 37 HG3 0.40 0.01 -0.04 -0.04 2.34 2.67 1je9A4 ARG 38 H 0.13 0.16 0.16 -0.55 8.46 8.36 1je9A4 ARG 38 HA 0.18 0.17 0.85 -0.75 4.34 4.79 1je9A4 ARG 38 HB2 0.04 -0.08 0.04 -0.04 1.90 1.86 1je9A4 ARG 38 HB3 -0.04 -0.04 0.30 -0.04 1.80 1.98 1je9A4 ARG 38 HG2 0.09 -0.01 0.05 -0.04 1.67 1.76 1je9A4 ARG 38 HG3 0.13 0.16 -0.10 -0.04 1.67 1.82 1je9A4 ARG 38 HD2 0.06 -0.08 -0.36 -0.04 3.22 2.81 1je9A4 ARG 38 HD3 0.07 -0.28 -0.35 -0.04 3.22 2.62 1je9A4 GLY 39 H -0.46 0.29 0.24 -0.55 8.43 7.95 1je9A4 GLY 39 HA2 -0.19 0.01 0.38 -0.51 4.01 3.70 1je9A4 GLY 39 HA3 -0.25 0.14 0.46 -0.51 4.01 3.86 1je9A4 CYS 40 H -0.14 0.12 0.15 -0.55 8.50 8.09 1je9A4 CYS 40 HA -0.17 0.07 0.77 -0.75 4.58 4.49 1je9A4 CYS 40 HB2 -0.02 -0.02 0.14 -0.04 2.97 3.03 1je9A4 CYS 40 HB3 -0.03 0.03 0.08 -0.04 2.97 3.01 1je9A4 GLY 41 H 0.02 0.74 0.51 -0.55 8.43 9.16 1je9A4 GLY 41 HA2 0.09 -0.07 0.31 -0.51 4.01 3.84 1je9A4 GLY 41 HA3 0.18 0.15 0.89 -0.51 4.01 4.72 1je9A4 CYS 42 H 0.11 0.10 -0.03 -0.55 8.50 8.13 1je9A4 CYS 42 HA 0.12 0.14 0.42 -0.75 4.58 4.51 1je9A4 CYS 42 HB2 0.09 0.09 -0.18 -0.04 2.97 2.93 1je9A4 CYS 42 HB3 0.05 -0.06 0.05 -0.04 2.97 2.97 1je9A4 PRO 43 HA -0.04 0.05 0.50 -0.51 4.44 4.44 1je9A4 PRO 43 HB2 -0.10 0.13 0.03 -0.04 2.28 2.30 1je9A4 PRO 43 HB3 -0.05 -0.02 0.06 -0.04 2.02 1.98 1je9A4 PRO 43 HG2 -0.38 0.10 -0.13 -0.04 2.03 1.58 1je9A4 PRO 43 HG3 -0.15 0.04 -0.07 -0.04 2.03 1.81 1je9A4 PRO 43 HD2 -0.45 0.13 -0.13 -0.04 3.68 3.18 1je9A4 PRO 43 HD3 0.05 0.02 -0.08 -0.04 3.65 3.59 1je9A4 LYS 44 H -0.06 0.04 0.11 -0.55 8.42 7.95 1je9A4 LYS 44 HA -0.08 0.18 0.57 -0.75 4.32 4.24 1je9A4 LYS 44 HB2 -0.05 -0.04 0.10 -0.04 1.87 1.84 1je9A4 LYS 44 HB3 -0.06 0.04 0.10 -0.04 1.79 1.84 1je9A4 LYS 44 HG2 -0.04 0.03 0.06 -0.04 1.46 1.47 1je9A4 LYS 44 HG3 -0.04 0.01 -0.02 -0.04 1.46 1.37 1je9A4 LYS 44 HD2 -0.03 -0.02 0.01 -0.04 1.69 1.62 1je9A4 LYS 44 HD3 -0.03 0.01 0.02 -0.04 1.68 1.63 1je9A4 LYS 44 HE2 -0.02 0.01 0.01 -0.04 2.99 2.94 1je9A4 LYS 44 HE3 -0.02 -0.02 0.01 -0.04 2.99 2.92 1je9A4 VAL 45 H -0.08 0.23 0.17 -0.55 8.24 8.02 1je9A4 VAL 45 HA -0.10 0.10 0.62 -0.75 4.13 4.00 1je9A4 VAL 45 HB -0.12 -0.01 0.06 -0.04 2.12 2.01 1je9A4 VAL 45 HG13 -0.14 0.02 -0.34 -0.04 0.97 0.47 1je9A4 VAL 45 HG23 -0.12 0.04 -0.07 -0.04 0.95 0.76 1je9A4 LYS 46 H -0.10 0.08 0.11 -0.55 8.42 7.96 1je9A4 LYS 46 HA -0.06 0.15 0.55 -0.75 4.32 4.21 1je9A4 LYS 46 HB2 -0.10 -0.05 0.05 -0.04 1.87 1.73 1je9A4 LYS 46 HB3 -0.07 0.09 0.02 -0.04 1.79 1.79 1je9A4 LYS 46 HG2 -0.07 -0.04 -0.03 -0.04 1.46 1.27 1je9A4 LYS 46 HG3 -0.07 0.01 -0.00 -0.04 1.46 1.35 1je9A4 LYS 46 HD2 -0.05 0.06 0.08 -0.04 1.69 1.74 1je9A4 LYS 46 HD3 -0.05 -0.00 -0.06 -0.04 1.68 1.52 1je9A4 LYS 46 HE2 -0.04 -0.00 -0.01 -0.04 2.99 2.90 1je9A4 LYS 46 HE3 -0.05 -0.02 -0.02 -0.04 2.99 2.86 1je9A4 PRO 47 HA -0.04 0.12 0.52 -0.51 4.44 4.53 1je9A4 PRO 47 HB2 -0.03 0.03 0.19 -0.04 2.28 2.43 1je9A4 PRO 47 HB3 -0.03 0.04 0.12 -0.04 2.02 2.11 1je9A4 PRO 47 HG2 -0.03 0.03 0.14 -0.04 2.03 2.13 1je9A4 PRO 47 HG3 -0.03 0.05 0.11 -0.04 2.03 2.12 1je9A4 PRO 47 HD2 -0.05 0.09 0.15 -0.04 3.68 3.83 1je9A4 PRO 47 HD3 -0.04 0.13 0.23 -0.04 3.65 3.93 1je9A4 GLY 48 H -0.05 0.35 0.22 -0.55 8.43 8.40 1je9A4 GLY 48 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 1je9A4 GLY 48 HA3 -0.03 0.09 0.46 -0.51 4.01 4.02 1je9A4 VAL 49 H -0.07 0.24 0.08 -0.55 8.24 7.94 1je9A4 VAL 49 HA 0.05 0.13 1.00 -0.75 4.13 4.56 1je9A4 VAL 49 HB -0.12 -0.03 0.05 -0.04 2.12 1.99 1je9A4 VAL 49 HG13 0.09 0.05 -0.03 -0.04 0.97 1.05 1je9A4 VAL 49 HG23 -0.27 -0.04 -0.16 -0.04 0.95 0.44 1je9A4 ASN 50 H -0.12 0.47 0.43 -0.55 8.53 8.77 1je9A4 ASN 50 HA -0.31 0.11 0.74 -0.75 4.76 4.55 1je9A4 ASN 50 HB2 -1.94 -0.04 0.07 -0.04 2.88 0.93 1je9A4 ASN 50 HB3 -0.58 -0.00 0.10 -0.04 2.79 2.27 1je9A4 ASN 50 HD21 -0.21 0.14 -0.26 -0.04 7.03 6.66 1je9A4 ASN 50 HD22 0.14 -0.07 -0.01 -0.04 7.74 7.76 1je9A4 LEU 51 H -0.44 0.25 0.25 -0.55 8.37 7.89 1je9A4 LEU 51 HA -0.51 0.20 0.75 -0.75 4.35 4.04 1je9A4 LEU 51 HB2 -0.20 0.06 -0.14 -0.04 1.64 1.31 1je9A4 LEU 51 HB3 -0.20 -0.02 -0.13 -0.04 1.64 1.25 1je9A4 LEU 51 HG -0.12 -0.02 -0.38 -0.04 1.64 1.08 1je9A4 LEU 51 HD13 -0.19 -0.00 -0.26 -0.04 0.93 0.44 1je9A4 LEU 51 HD23 -0.20 0.03 -0.23 -0.04 0.89 0.44 1je9A4 ASN 52 H -0.01 0.42 0.21 -0.55 8.53 8.61 1je9A4 ASN 52 HA 0.02 0.06 0.72 -0.75 4.76 4.81 1je9A4 ASN 52 HB2 0.13 0.02 0.11 -0.04 2.88 3.11 1je9A4 ASN 52 HB3 0.14 -0.01 -0.24 -0.04 2.79 2.65 1je9A4 ASN 52 HD21 0.22 -0.01 -0.08 -0.04 7.03 7.11 1je9A4 ASN 52 HD22 0.18 0.02 -0.06 -0.04 7.74 7.83 1je9A4 CYS 53 H 0.06 0.12 0.17 -0.55 8.50 8.31 1je9A4 CYS 53 HA 0.19 0.15 0.93 -0.75 4.58 5.09 1je9A4 CYS 53 HB2 0.07 -0.07 0.08 -0.04 2.97 3.01 1je9A4 CYS 53 HB3 0.11 0.17 0.24 -0.04 2.97 3.45 1je9A4 CYS 54 H 0.10 0.80 0.37 -0.55 8.50 9.22 1je9A4 CYS 54 HA 0.05 0.09 0.55 -0.75 4.58 4.52 1je9A4 CYS 54 HB2 0.05 -0.15 0.04 -0.04 2.97 2.87 1je9A4 CYS 54 HB3 0.07 0.19 -0.04 -0.04 2.97 3.15 1je9A4 ARG 55 H 0.03 0.21 0.10 -0.55 8.46 8.24 1je9A4 ARG 55 HA 0.01 0.20 0.98 -0.75 4.34 4.77 1je9A4 ARG 55 HB2 0.01 0.03 0.23 -0.04 1.90 2.13 1je9A4 ARG 55 HB3 0.02 0.05 0.11 -0.04 1.80 1.93 1je9A4 ARG 55 HG2 0.03 -0.06 -0.22 -0.04 1.67 1.38 1je9A4 ARG 55 HG3 0.02 0.02 0.04 -0.04 1.67 1.72 1je9A4 ARG 55 HD2 0.02 0.02 -0.00 -0.04 3.22 3.21 1je9A4 ARG 55 HD3 0.02 0.02 -0.00 -0.04 3.22 3.21 1je9A4 THR 56 H 0.01 0.12 -0.14 -0.55 8.28 7.72 1je9A4 THR 56 HA -0.00 0.24 0.92 -0.75 4.39 4.79 1je9A4 THR 56 HB 0.01 0.13 -0.09 -0.04 4.32 4.33 1je9A4 THR 56 HG23 0.01 0.05 -0.03 -0.04 1.22 1.21 1je9A4 ASP 57 H -0.01 0.18 0.10 -0.55 8.40 8.12 1je9A4 ASP 57 HA -0.06 0.01 0.36 -0.75 4.63 4.20 1je9A4 ASP 57 HB2 -0.02 0.00 0.15 -0.04 2.71 2.80 1je9A4 ASP 57 HB3 -0.03 0.06 -0.01 -0.04 2.70 2.68 1je9A4 ARG 58 H -0.14 0.22 0.14 -0.55 8.46 8.14 1je9A4 ARG 58 HA -0.29 -0.02 0.25 -0.75 4.34 3.53 1je9A4 ARG 58 HB2 0.02 0.24 -0.08 -0.04 1.90 2.04 1je9A4 ARG 58 HB3 0.23 -0.04 0.13 -0.04 1.80 2.09 1je9A4 ARG 58 HG2 -0.52 0.04 -0.05 -0.04 1.67 1.10 1je9A4 ARG 58 HG3 -0.14 -0.04 -0.20 -0.04 1.67 1.25 1je9A4 ARG 58 HD2 0.00 -0.01 -0.09 -0.04 3.22 3.08 1je9A4 ARG 58 HD3 0.13 -0.01 -0.05 -0.04 3.22 3.25 1je9A4 CYS 59 H -0.01 0.34 -0.39 -0.55 8.50 7.90 1je9A4 CYS 59 HA 0.04 0.13 0.28 -0.75 4.58 4.27 1je9A4 CYS 59 HB2 0.04 0.01 -0.02 -0.04 2.97 2.96 1je9A4 CYS 59 HB3 0.02 -0.01 -0.04 -0.04 2.97 2.89 1je9A4 ASN 60 H 0.07 -0.01 -0.36 -0.55 8.53 7.68 1je9A4 ASN 60 HA 0.10 0.24 0.63 -0.75 4.76 4.97 1je9A4 ASN 60 HB2 0.12 0.06 0.21 -0.04 2.88 3.22 1je9A4 ASN 60 HB3 0.09 0.03 -0.19 -0.04 2.79 2.68 1je9A4 ASN 60 HD21 -0.06 0.43 0.34 -0.04 7.03 7.70 1je9A4 ASN 60 HD22 -0.04 -0.10 0.20 -0.04 7.74 7.75 1je9A4 ASN 61 H 0.11 0.37 -0.80 -0.55 8.53 7.67 1je9A4 ASN 61 HA -0.15 0.02 0.18 -0.75 4.76 4.06 1je9A4 ASN 61 HB2 -0.11 -0.04 0.03 -0.04 2.88 2.72 1je9A4 ASN 61 HB3 0.18 0.06 0.04 -0.04 2.79 3.03 1je9A4 ASN 61 HD21 0.08 0.08 0.08 -0.04 7.03 7.22 1je9A4 ASN 61 HD22 0.02 -0.09 0.01 -0.04 7.74 7.63