============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 17 rings ring int. center anis. iso. TRP 5 1.040 -6.529 6.490 -0.236 -99.200 -91.000 TRP6 5 1.020 -7.524 8.210 1.024 -99.200 -91.000 TYR 11 0.840 -6.567 16.423 1.036 -99.200 -91.000 TYR 24 0.840 -10.232 14.840 9.917 -99.200 -91.000 TRP 31 1.040 -8.254 11.940 5.213 -99.200 -91.000 TRP6 31 1.020 -8.003 12.538 2.945 -99.200 -91.000 TRP 38 1.040 -3.472 18.910 6.136 -99.200 -91.000 TRP6 38 1.020 -3.976 17.653 8.067 -99.200 -91.000 TYR 43 0.840 -1.327 1.523 6.125 -99.200 -91.000 TYR 45 0.840 2.934 5.970 -2.585 -99.200 -91.000 TYR 60 0.840 -0.910 -7.527 13.507 -99.200 -91.000 TYR 70 0.840 1.496 -14.652 10.087 -99.200 -91.000 TRP 77 1.040 0.949 -11.448 7.621 -99.200 -91.000 TRP6 77 1.020 0.326 -9.368 8.531 -99.200 -91.000 PHE 79 1.000 6.824 -14.077 17.577 -99.200 -91.000 TRP 84 1.040 1.875 -13.028 16.488 -99.200 -91.000 TRP6 84 1.020 3.044 -14.845 15.539 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4mA6 ALA 1 HA -0.03 -0.10 0.21 -0.75 4.34 3.67 2j4mA6 ALA 1 HB3 -0.12 0.01 0.08 -0.04 1.41 1.34 2j4mA6 MET 2 H -0.46 0.27 0.07 -0.55 8.47 7.81 2j4mA6 MET 2 HA -0.57 -0.10 0.55 -0.75 4.52 3.64 2j4mA6 MET 2 HB2 -0.13 0.02 -0.38 -0.04 2.15 1.62 2j4mA6 MET 2 HB3 -0.12 -0.01 0.14 -0.04 2.03 2.00 2j4mA6 MET 2 HG2 -0.04 -0.04 0.04 -0.04 2.63 2.55 2j4mA6 MET 2 HG3 -0.03 -0.08 0.21 -0.04 2.56 2.62 2j4mA6 MET 2 HE3 0.07 -0.01 0.09 -0.04 2.10 2.21 2j4mA6 ALA 3 H -0.52 0.05 0.22 -0.55 8.40 7.61 2j4mA6 ALA 3 HA -0.07 0.13 0.50 -0.75 4.34 4.14 2j4mA6 ALA 3 HB3 -0.08 -0.02 -0.28 -0.04 1.41 0.98 2j4mA6 CYS 4 H 0.00 0.10 0.14 -0.55 8.50 8.20 2j4mA6 CYS 4 HA -0.02 0.09 0.61 -0.75 4.58 4.51 2j4mA6 CYS 4 HB2 -0.39 0.04 0.11 -0.04 2.97 2.69 2j4mA6 CYS 4 HB3 0.12 0.04 0.18 -0.04 2.97 3.26 2j4mA6 TRP 5 H -0.03 0.22 0.21 -0.55 7.97 7.82 2j4mA6 TRP 5 HA 0.00 0.13 0.31 -0.75 4.62 4.31 2j4mA6 TRP 5 HB2 -0.04 0.05 0.05 -0.04 3.23 3.26 2j4mA6 TRP 5 HB3 -0.04 0.07 0.14 -0.04 3.23 3.36 2j4mA6 TRP 5 HD1 -0.10 0.01 0.08 -0.04 7.22 7.17 2j4mA6 TRP 5 HE1 -0.26 0.17 -0.14 -0.04 10.20 9.94 2j4mA6 TRP 5 HE3 -0.08 0.00 -0.35 -0.04 7.59 7.12 2j4mA6 TRP 5 HZ2 -0.61 0.07 -0.03 -0.04 7.44 6.83 2j4mA6 TRP 5 HZ3 -0.42 -0.04 -0.15 -0.04 7.13 6.48 2j4mA6 TRP 5 HH2 -2.00 -0.06 -0.23 -0.04 7.19 4.86 2j4mA6 ALA 6 H -1.07 0.02 -0.53 -0.55 8.40 6.28 2j4mA6 ALA 6 HA -0.19 0.08 0.37 -0.75 4.34 3.86 2j4mA6 ALA 6 HB3 -0.59 0.08 0.02 -0.04 1.41 0.88 2j4mA6 GLN 7 H -0.09 0.18 -0.15 -0.55 8.47 7.87 2j4mA6 GLN 7 HA 0.07 0.19 0.29 -0.75 4.36 4.16 2j4mA6 GLN 7 HB2 0.02 -0.01 0.02 -0.04 2.15 2.14 2j4mA6 GLN 7 HB3 0.01 -0.08 0.12 -0.04 2.02 2.02 2j4mA6 GLN 7 HG2 -0.01 -0.08 0.05 -0.04 2.40 2.31 2j4mA6 GLN 7 HG3 0.02 0.03 -0.18 -0.04 2.39 2.22 2j4mA6 GLN 7 HE21 0.02 0.02 -0.22 -0.04 6.97 6.75 2j4mA6 GLN 7 HE22 0.00 0.01 -0.11 -0.04 7.69 7.55 2j4mA6 SER 8 H 0.09 0.22 -0.79 -0.55 8.46 7.43 2j4mA6 SER 8 HA 0.08 0.03 0.32 -0.75 4.49 4.16 2j4mA6 SER 8 HB2 0.19 0.16 0.07 -0.04 3.95 4.33 2j4mA6 SER 8 HB3 0.11 -0.06 0.09 -0.04 3.93 4.03 2j4mA6 GLN 9 H 0.18 0.43 -0.39 -0.55 8.47 8.15 2j4mA6 GLN 9 HA 0.12 0.18 0.88 -0.75 4.36 4.78 2j4mA6 GLN 9 HB2 0.37 -0.06 0.08 -0.04 2.15 2.50 2j4mA6 GLN 9 HB3 0.21 -0.04 0.07 -0.04 2.02 2.21 2j4mA6 GLN 9 HG2 0.23 0.02 -0.27 -0.04 2.40 2.34 2j4mA6 GLN 9 HG3 0.41 0.02 0.03 -0.04 2.39 2.81 2j4mA6 GLN 9 HE21 0.58 -0.02 -0.04 -0.04 6.97 7.45 2j4mA6 GLN 9 HE22 0.31 -0.04 -0.04 -0.04 7.69 7.88 2j4mA6 GLY 10 H 0.14 0.23 0.11 -0.55 8.43 8.37 2j4mA6 GLY 10 HA2 -0.05 0.11 0.64 -0.51 4.01 4.21 2j4mA6 GLY 10 HA3 0.01 0.07 0.28 -0.51 4.01 3.86 2j4mA6 TYR 11 H 0.29 0.14 0.02 -0.55 8.29 8.19 2j4mA6 TYR 11 HA 0.09 0.09 0.46 -0.75 4.56 4.45 2j4mA6 TYR 11 HB2 0.19 -0.11 -0.03 -0.04 3.06 3.06 2j4mA6 TYR 11 HB3 0.18 0.12 -0.06 -0.04 2.98 3.18 2j4mA6 TYR 11 HD2 0.26 0.09 -0.14 -0.04 7.15 7.32 2j4mA6 TYR 11 HE2 -0.19 0.00 -0.08 -0.04 6.85 6.54 2j4mA6 ASN 12 H 0.17 0.18 0.19 -0.55 8.53 8.52 2j4mA6 ASN 12 HA 0.05 0.09 0.55 -0.75 4.76 4.70 2j4mA6 ASN 12 HB2 0.05 0.03 0.12 -0.04 2.88 3.04 2j4mA6 ASN 12 HB3 0.07 0.05 0.01 -0.04 2.79 2.88 2j4mA6 ASN 12 HD21 0.03 -0.00 0.01 -0.04 7.03 7.03 2j4mA6 ASN 12 HD22 0.03 -0.01 0.04 -0.04 7.74 7.76 2j4mA6 CYS 13 H 0.05 0.14 0.17 -0.55 8.50 8.31 2j4mA6 CYS 13 HA -0.03 -0.03 0.50 -0.75 4.58 4.27 2j4mA6 CYS 13 HB2 0.19 0.09 0.14 -0.04 2.97 3.35 2j4mA6 CYS 13 HB3 0.36 0.03 -0.00 -0.04 2.97 3.31 2j4mA6 CYS 14 H -0.13 0.08 0.07 -0.55 8.50 7.98 2j4mA6 CYS 14 HA -0.04 0.18 0.67 -0.75 4.58 4.63 2j4mA6 CYS 14 HB2 -0.08 0.06 -0.07 -0.04 2.97 2.84 2j4mA6 CYS 14 HB3 -0.04 0.02 -0.10 -0.04 2.97 2.82 2j4mA6 ASN 15 H -0.05 0.25 0.04 -0.55 8.53 8.23 2j4mA6 ASN 15 HA -0.14 0.02 0.26 -0.75 4.76 4.15 2j4mA6 ASN 15 HB2 -0.01 0.06 0.09 -0.04 2.88 2.99 2j4mA6 ASN 15 HB3 -0.03 -0.01 0.02 -0.04 2.79 2.72 2j4mA6 ASN 15 HD21 -0.02 -0.02 -0.09 -0.04 7.03 6.86 2j4mA6 ASN 15 HD22 -0.01 0.01 -0.05 -0.04 7.74 7.64 2j4mA6 ASN 16 H -0.12 0.13 0.15 -0.55 8.53 8.14 2j4mA6 ASN 16 HA -0.07 0.05 0.40 -0.75 4.76 4.39 2j4mA6 ASN 16 HB2 -0.04 -0.05 0.12 -0.04 2.88 2.87 2j4mA6 ASN 16 HB3 -0.04 0.03 -0.01 -0.04 2.79 2.74 2j4mA6 ASN 16 HD21 -0.03 -0.01 -0.13 -0.04 7.03 6.83 2j4mA6 ASN 16 HD22 -0.03 -0.15 -0.02 -0.04 7.74 7.50 2j4mA6 PRO 17 HA -0.02 0.09 0.35 -0.51 4.44 4.35 2j4mA6 PRO 17 HB2 0.06 -0.13 -0.28 -0.04 2.28 1.89 2j4mA6 PRO 17 HB3 -0.15 0.00 0.12 -0.04 2.02 1.95 2j4mA6 PRO 17 HG2 -0.07 -0.06 0.00 -0.04 2.03 1.86 2j4mA6 PRO 17 HG3 -0.47 0.02 0.08 -0.04 2.03 1.62 2j4mA6 PRO 17 HD2 -0.21 0.02 0.15 -0.04 3.68 3.59 2j4mA6 PRO 17 HD3 -0.38 0.27 -0.05 -0.04 3.65 3.44 2j4mA6 SER 18 H -0.02 0.08 -0.52 -0.55 8.46 7.46 2j4mA6 SER 18 HA -0.27 0.12 0.42 -0.75 4.49 4.02 2j4mA6 SER 18 HB2 -0.06 -0.01 0.12 -0.04 3.95 3.95 2j4mA6 SER 18 HB3 -0.07 0.01 0.02 -0.04 3.93 3.84 2j4mA6 SER 19 H -0.01 0.29 -0.48 -0.55 8.46 7.71 2j4mA6 SER 19 HA -0.03 0.21 0.66 -0.75 4.49 4.58 2j4mA6 SER 19 HB2 -0.04 -0.12 -0.23 -0.04 3.95 3.53 2j4mA6 SER 19 HB3 -0.02 0.01 -0.00 -0.04 3.93 3.88 2j4mA6 THR 20 H 0.03 0.07 -0.14 -0.55 8.28 7.70 2j4mA6 THR 20 HA 0.00 0.05 0.46 -0.75 4.39 4.15 2j4mA6 THR 20 HB 0.04 0.04 0.07 -0.04 4.32 4.43 2j4mA6 THR 20 HG23 0.02 -0.05 -0.30 -0.04 1.22 0.85 2j4mA6 LYS 21 H 0.01 0.09 0.10 -0.55 8.42 8.07 2j4mA6 LYS 21 HA 0.05 0.19 0.66 -0.75 4.32 4.47 2j4mA6 LYS 21 HB2 0.02 0.08 0.07 -0.04 1.87 1.99 2j4mA6 LYS 21 HB3 0.01 -0.07 0.20 -0.04 1.79 1.88 2j4mA6 LYS 21 HG2 0.02 -0.01 -0.04 -0.04 1.46 1.39 2j4mA6 LYS 21 HG3 0.06 -0.03 -0.39 -0.04 1.46 1.06 2j4mA6 LYS 21 HD2 0.04 0.03 -0.09 -0.04 1.69 1.63 2j4mA6 LYS 21 HD3 0.04 0.05 -0.02 -0.04 1.68 1.71 2j4mA6 LYS 21 HE2 0.02 0.04 -0.03 -0.04 2.99 2.98 2j4mA6 LYS 21 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 2j4mA6 VAL 22 H 0.09 0.29 0.10 -0.55 8.24 8.17 2j4mA6 VAL 22 HA 0.19 0.15 0.69 -0.75 4.13 4.41 2j4mA6 VAL 22 HB 0.12 0.02 0.19 -0.04 2.12 2.41 2j4mA6 VAL 22 HG13 0.19 -0.11 0.04 -0.04 0.97 1.05 2j4mA6 VAL 22 HG23 0.11 -0.01 -0.18 -0.04 0.95 0.83 2j4mA6 GLU 23 H 0.24 0.22 0.37 -0.55 8.60 8.88 2j4mA6 GLU 23 HA 0.14 0.15 0.64 -0.75 4.29 4.46 2j4mA6 GLU 23 HB2 0.30 -0.01 -0.00 -0.04 2.09 2.34 2j4mA6 GLU 23 HB3 0.14 0.01 0.10 -0.04 1.99 2.20 2j4mA6 GLU 23 HG2 0.09 0.02 -0.05 -0.04 2.34 2.36 2j4mA6 GLU 23 HG3 0.18 -0.04 0.13 -0.04 2.34 2.57 2j4mA6 TYR 24 H 0.38 0.44 -0.00 -0.55 8.29 8.56 2j4mA6 TYR 24 HA 0.14 0.19 0.84 -0.75 4.56 4.99 2j4mA6 TYR 24 HB2 0.21 0.01 -0.22 -0.04 3.06 3.02 2j4mA6 TYR 24 HB3 0.27 -0.09 -0.06 -0.04 2.98 3.06 2j4mA6 TYR 24 HD2 0.06 -0.01 -0.20 -0.04 7.15 6.96 2j4mA6 TYR 24 HE2 -0.09 -0.03 -0.09 -0.04 6.85 6.60 2j4mA6 THR 25 H -0.19 0.22 0.08 -0.55 8.28 7.84 2j4mA6 THR 25 HA 0.48 0.07 0.83 -0.75 4.39 5.02 2j4mA6 THR 25 HB 0.07 -0.03 0.10 -0.04 4.32 4.41 2j4mA6 THR 25 HG23 0.09 0.02 -0.02 -0.04 1.22 1.27 2j4mA6 ASP 26 H 0.52 0.14 0.12 -0.55 8.40 8.64 2j4mA6 ASP 26 HA 0.13 0.30 0.94 -0.75 4.63 5.25 2j4mA6 ASP 26 HB2 0.41 0.01 0.01 -0.04 2.71 3.09 2j4mA6 ASP 26 HB3 0.21 -0.14 0.17 -0.04 2.70 2.89 2j4mA6 ALA 27 H 0.11 0.18 0.15 -0.55 8.40 8.29 2j4mA6 ALA 27 HA 0.03 0.17 0.45 -0.75 4.34 4.23 2j4mA6 ALA 27 HB3 0.03 0.02 0.11 -0.04 1.41 1.53 2j4mA6 SER 28 H 0.22 -0.10 -0.55 -0.55 8.46 7.48 2j4mA6 SER 28 HA -0.00 0.20 0.63 -0.75 4.49 4.56 2j4mA6 SER 28 HB2 0.58 0.02 -0.07 -0.04 3.95 4.44 2j4mA6 SER 28 HB3 0.31 0.03 -0.02 -0.04 3.93 4.21 2j4mA6 GLY 29 H 0.17 0.13 -0.20 -0.55 8.43 7.98 2j4mA6 GLY 29 HA2 -0.50 0.12 0.77 -0.51 4.01 3.89 2j4mA6 GLY 29 HA3 -0.18 0.10 0.22 -0.51 4.01 3.64 2j4mA6 GLN 30 H -0.09 0.23 0.17 -0.55 8.47 8.24 2j4mA6 GLN 30 HA 0.17 0.24 1.18 -0.75 4.36 5.19 2j4mA6 GLN 30 HB2 0.01 -0.07 0.11 -0.04 2.15 2.16 2j4mA6 GLN 30 HB3 0.09 0.10 0.13 -0.04 2.02 2.30 2j4mA6 GLN 30 HG2 0.01 0.07 -0.00 -0.04 2.40 2.44 2j4mA6 GLN 30 HG3 0.00 0.03 -0.26 -0.04 2.39 2.12 2j4mA6 GLN 30 HE21 -0.18 -0.03 0.01 -0.04 6.97 6.73 2j4mA6 GLN 30 HE22 -0.20 0.05 0.09 -0.04 7.69 7.60 2j4mA6 TRP 31 H 0.45 1.06 0.44 -0.55 7.97 9.38 2j4mA6 TRP 31 HA 0.11 0.31 1.18 -0.75 4.62 5.46 2j4mA6 TRP 31 HB2 0.15 -0.05 -0.05 -0.04 3.23 3.24 2j4mA6 TRP 31 HB3 0.07 -0.00 0.03 -0.04 3.23 3.29 2j4mA6 TRP 31 HD1 0.24 0.02 -0.37 -0.04 7.22 7.07 2j4mA6 TRP 31 HE1 0.13 -0.16 -0.28 -0.04 10.20 9.85 2j4mA6 TRP 31 HE3 -0.51 -0.03 -0.37 -0.04 7.59 6.65 2j4mA6 TRP 31 HZ2 0.26 0.01 -0.15 -0.04 7.44 7.51 2j4mA6 TRP 31 HZ3 -1.10 -0.03 -0.10 -0.04 7.13 5.86 2j4mA6 TRP 31 HH2 0.07 0.06 -0.07 -0.04 7.19 7.21 2j4mA6 GLY 32 H 0.41 0.45 0.36 -0.55 8.43 9.11 2j4mA6 GLY 32 HA2 0.14 0.21 0.42 -0.51 4.01 4.26 2j4mA6 GLY 32 HA3 0.31 -0.05 0.81 -0.51 4.01 4.57 2j4mA6 VAL 33 H -0.08 0.31 0.15 -0.55 8.24 8.07 2j4mA6 VAL 33 HA -0.30 0.41 0.70 -0.75 4.13 4.19 2j4mA6 VAL 33 HB -0.43 0.01 0.11 -0.04 2.12 1.77 2j4mA6 VAL 33 HG13 -0.45 -0.04 -0.22 -0.04 0.97 0.22 2j4mA6 VAL 33 HG23 -1.84 0.02 -0.28 -0.04 0.95 -1.20 2j4mA6 GLN 34 H -0.09 0.48 0.13 -0.55 8.47 8.44 2j4mA6 GLN 34 HA -0.07 0.16 1.05 -0.75 4.36 4.74 2j4mA6 GLN 34 HB2 -0.04 -0.05 -0.02 -0.04 2.15 1.99 2j4mA6 GLN 34 HB3 -0.04 0.03 0.04 -0.04 2.02 2.00 2j4mA6 GLN 34 HG2 -0.04 0.02 -0.09 -0.04 2.40 2.25 2j4mA6 GLN 34 HG3 -0.04 -0.03 0.08 -0.04 2.39 2.36 2j4mA6 GLN 34 HE21 -0.02 0.08 -0.07 -0.04 6.97 6.92 2j4mA6 GLN 34 HE22 -0.03 -0.03 0.03 -0.04 7.69 7.62 2j4mA6 ASN 35 H -0.06 0.21 0.14 -0.55 8.53 8.28 2j4mA6 ASN 35 HA -0.04 0.04 0.31 -0.75 4.76 4.31 2j4mA6 ASN 35 HB2 -0.03 -0.01 0.09 -0.04 2.88 2.89 2j4mA6 ASN 35 HB3 -0.03 -0.01 -0.50 -0.04 2.79 2.20 2j4mA6 ASN 35 HD21 -0.03 0.40 0.16 -0.04 7.03 7.52 2j4mA6 ASN 35 HD22 -0.01 -0.07 -0.07 -0.04 7.74 7.55 2j4mA6 GLY 36 H -0.11 0.00 -0.41 -0.55 8.43 7.36 2j4mA6 GLY 36 HA2 -0.07 0.15 0.54 -0.51 4.01 4.12 2j4mA6 GLY 36 HA3 -0.15 -0.01 0.18 -0.51 4.01 3.52 2j4mA6 GLN 37 H -0.16 0.01 -0.28 -0.55 8.47 7.50 2j4mA6 GLN 37 HA -0.03 0.10 0.69 -0.75 4.36 4.36 2j4mA6 GLN 37 HB2 -0.00 0.05 -0.08 -0.04 2.15 2.08 2j4mA6 GLN 37 HB3 0.05 0.01 -0.01 -0.04 2.02 2.03 2j4mA6 GLN 37 HG2 -0.01 0.23 -0.20 -0.04 2.40 2.39 2j4mA6 GLN 37 HG3 -0.02 0.04 -0.64 -0.04 2.39 1.72 2j4mA6 GLN 37 HE21 0.03 -0.00 0.02 -0.04 6.97 6.98 2j4mA6 GLN 37 HE22 0.02 -0.03 0.00 -0.04 7.69 7.64 2j4mA6 TRP 38 H 0.24 0.13 0.13 -0.55 7.97 7.92 2j4mA6 TRP 38 HA 0.12 0.37 0.73 -0.75 4.62 5.08 2j4mA6 TRP 38 HB2 0.29 -0.02 0.13 -0.04 3.23 3.59 2j4mA6 TRP 38 HB3 0.27 -0.02 0.02 -0.04 3.23 3.46 2j4mA6 TRP 38 HD1 0.06 0.01 0.01 -0.04 7.22 7.26 2j4mA6 TRP 38 HE1 0.02 0.02 -0.05 -0.04 10.20 10.15 2j4mA6 TRP 38 HE3 0.11 0.02 0.11 -0.04 7.59 7.79 2j4mA6 TRP 38 HZ2 0.03 0.01 -0.07 -0.04 7.44 7.37 2j4mA6 TRP 38 HZ3 0.14 -0.07 -0.21 -0.04 7.13 6.96 2j4mA6 TRP 38 HH2 0.10 0.01 -0.11 -0.04 7.19 7.15 2j4mA6 CYS 39 H 0.47 0.30 0.30 -0.55 8.50 9.02 2j4mA6 CYS 39 HA 0.20 0.07 0.51 -0.75 4.58 4.60 2j4mA6 CYS 39 HB2 0.07 0.39 -0.23 -0.04 2.97 3.15 2j4mA6 CYS 39 HB3 0.03 -0.10 -0.22 -0.04 2.97 2.64 2j4mA6 GLY 40 H -0.59 0.13 0.09 -0.55 8.43 7.51 2j4mA6 GLY 40 HA2 -2.36 -0.04 0.34 -0.51 4.01 1.43 2j4mA6 GLY 40 HA3 -0.95 0.36 0.92 -0.51 4.01 3.83 2j4mA6 ILE 41 H -0.18 0.50 0.21 -0.55 8.25 8.23 2j4mA6 ILE 41 HA -0.14 -0.04 0.36 -0.75 4.18 3.61 2j4mA6 ILE 41 HB -0.02 -0.02 0.05 -0.04 1.89 1.87 2j4mA6 ILE 41 HG12 0.08 0.09 -0.20 -0.04 1.49 1.42 2j4mA6 ILE 41 HG13 0.02 -0.00 -0.05 -0.04 1.21 1.14 2j4mA6 ILE 41 HG23 -0.05 0.01 -0.19 -0.04 0.93 0.66 2j4mA6 ILE 41 HD13 0.03 -0.01 -0.29 -0.04 0.88 0.56 2j4mA6 ASP 42 H -0.15 0.19 0.18 -0.55 8.40 8.07 2j4mA6 ASP 42 HA -0.09 0.19 0.84 -0.75 4.63 4.80 2j4mA6 ASP 42 HB2 -0.16 0.09 -0.03 -0.04 2.71 2.57 2j4mA6 ASP 42 HB3 0.04 -0.09 0.06 -0.04 2.70 2.67 2j4mA6 TYR 43 H -0.41 0.28 0.02 -0.55 8.29 7.63 2j4mA6 TYR 43 HA -0.03 0.08 0.40 -0.75 4.56 4.25 2j4mA6 TYR 43 HB2 0.02 0.03 -0.02 -0.04 3.06 3.05 2j4mA6 TYR 43 HB3 -0.01 0.02 0.09 -0.04 2.98 3.04 2j4mA6 TYR 43 HD2 -0.00 -0.09 -0.37 -0.04 7.15 6.65 2j4mA6 TYR 43 HE2 0.01 0.11 -0.06 -0.04 6.85 6.86 2j4mA6 SER 44 H 0.10 -0.00 -0.75 -0.55 8.46 7.26 2j4mA6 SER 44 HA 0.13 0.17 0.65 -0.75 4.49 4.69 2j4mA6 SER 44 HB2 0.09 -0.02 -0.02 -0.04 3.95 3.95 2j4mA6 SER 44 HB3 0.08 0.04 0.20 -0.04 3.93 4.20 2j4mA6 TYR 45 H 0.31 0.28 -0.26 -0.55 8.29 8.07 2j4mA6 TYR 45 HA 0.02 0.37 0.33 -0.75 4.56 4.52 2j4mA6 TYR 45 HB2 -0.06 -0.15 -0.19 -0.04 3.06 2.61 2j4mA6 TYR 45 HB3 -0.04 0.10 0.03 -0.04 2.98 3.02 2j4mA6 TYR 45 HD2 -0.03 -0.13 -0.25 -0.04 7.15 6.70 2j4mA6 TYR 45 HE2 -0.01 0.04 -0.22 -0.04 6.85 6.62 2j4mA6 GLY 46 H 0.11 0.11 -0.97 -0.55 8.43 7.13 2j4mA6 GLY 46 HA2 -0.15 0.11 0.47 -0.51 4.01 3.93 2j4mA6 GLY 46 HA3 -0.02 0.07 0.23 -0.51 4.01 3.78 2j4mA6 GLN 47 H 0.06 0.08 0.02 -0.55 8.47 8.08 2j4mA6 GLN 47 HA 0.06 0.36 0.86 -0.75 4.36 4.89 2j4mA6 GLN 47 HB2 0.09 -0.01 -0.05 -0.04 2.15 2.13 2j4mA6 GLN 47 HB3 0.09 -0.07 0.04 -0.04 2.02 2.04 2j4mA6 GLN 47 HG2 0.29 0.07 -0.16 -0.04 2.40 2.56 2j4mA6 GLN 47 HG3 0.45 -0.02 -0.68 -0.04 2.39 2.10 2j4mA6 GLN 47 HE21 -0.08 0.06 -0.14 -0.04 6.97 6.77 2j4mA6 GLN 47 HE22 0.00 -0.02 -0.13 -0.04 7.69 7.50 2j4mA6 ASN 48 H 0.03 0.11 0.10 -0.55 8.53 8.23 2j4mA6 ASN 48 HA 0.01 0.30 0.78 -0.75 4.76 5.09 2j4mA6 ASN 48 HB2 0.01 -0.04 0.02 -0.04 2.88 2.82 2j4mA6 ASN 48 HB3 0.00 -0.07 0.09 -0.04 2.79 2.77 2j4mA6 ASN 48 HD21 -0.01 0.08 -0.07 -0.04 7.03 6.98 2j4mA6 ASN 48 HD22 0.00 -0.02 -0.03 -0.04 7.74 7.65 2j4mA6 GLN 49 H 0.00 0.17 0.12 -0.55 8.47 8.21 2j4mA6 GLN 49 HA -0.01 0.48 0.75 -0.75 4.36 4.83 2j4mA6 GLN 49 HB2 -0.01 0.22 0.41 -0.04 2.15 2.72 2j4mA6 GLN 49 HB3 -0.00 -0.11 0.18 -0.04 2.02 2.05 2j4mA6 GLN 49 HG2 -0.00 -0.10 0.01 -0.04 2.40 2.26 2j4mA6 GLN 49 HG3 -0.01 0.04 0.34 -0.04 2.39 2.72 2j4mA6 GLN 49 HE21 -0.01 0.03 0.26 -0.04 6.97 7.21 2j4mA6 GLN 49 HE22 -0.00 -0.15 0.30 -0.04 7.69 7.79 2j4mA6 GLY 50 H 0.00 0.09 -0.82 -0.55 8.43 7.16 2j4mA6 GLY 50 HA2 0.00 0.05 0.25 -0.51 4.01 3.80 2j4mA6 GLY 50 HA3 -0.00 0.22 0.69 -0.51 4.01 4.41 2j4mA6 ASN 51 H -0.01 0.10 -0.70 -0.55 8.53 7.38 2j4mA6 ASN 51 HA -0.01 -0.15 0.26 -0.75 4.76 4.10 2j4mA6 ASN 51 HB2 -0.01 -0.01 -0.39 -0.04 2.88 2.44 2j4mA6 ASN 51 HB3 -0.01 0.16 0.36 -0.04 2.79 3.26 2j4mA6 ASN 51 HD21 -0.02 -0.14 0.03 -0.04 7.03 6.85 2j4mA6 ASN 51 HD22 -0.02 0.00 -0.01 -0.04 7.74 7.67 2j4mA6 GLU 52 H 0.00 0.08 -0.01 -0.55 8.60 8.13 2j4mA6 GLU 52 HA 0.01 0.23 0.65 -0.75 4.29 4.43 2j4mA6 GLU 52 HB2 0.04 0.05 0.09 -0.04 2.09 2.22 2j4mA6 GLU 52 HB3 0.07 0.04 0.01 -0.04 1.99 2.07 2j4mA6 GLU 52 HG2 0.03 0.06 -0.22 -0.04 2.34 2.16 2j4mA6 GLU 52 HG3 0.04 -0.24 0.02 -0.04 2.34 2.12 2j4mA6 SER 53 H -0.01 -0.03 0.07 -0.55 8.46 7.94 2j4mA6 SER 53 HA -0.03 0.18 0.45 -0.75 4.49 4.34 2j4mA6 SER 53 HB2 -0.03 -0.06 0.19 -0.04 3.95 4.01 2j4mA6 SER 53 HB3 -0.01 0.09 -0.25 -0.04 3.93 3.73 2j4mA6 CYS 54 H -0.07 0.26 0.15 -0.55 8.50 8.29 2j4mA6 CYS 54 HA -0.08 -0.03 0.88 -0.75 4.58 4.59 2j4mA6 CYS 54 HB2 -0.07 -0.01 -0.05 -0.04 2.97 2.80 2j4mA6 CYS 54 HB3 -0.05 -0.03 -0.18 -0.04 2.97 2.67 2j4mA6 THR 55 H -0.17 0.42 -0.20 -0.55 8.28 7.79 2j4mA6 THR 55 HA -0.23 0.11 0.70 -0.75 4.39 4.22 2j4mA6 THR 55 HB -0.48 -0.13 0.13 -0.04 4.32 3.80 2j4mA6 THR 55 HG23 -1.08 0.02 0.01 -0.04 1.22 0.13 2j4mA6 GLY 56 H -0.38 0.21 0.15 -0.55 8.43 7.87 2j4mA6 GLY 56 HA2 0.35 0.16 0.49 -0.51 4.01 4.49 2j4mA6 GLY 56 HA3 0.45 0.01 0.33 -0.51 4.01 4.28 2j4mA6 ASN 57 H -0.14 0.07 -0.29 -0.55 8.53 7.62 2j4mA6 ASN 57 HA -0.13 0.37 0.49 -0.75 4.76 4.74 2j4mA6 ASN 57 HB2 -0.76 0.08 0.18 -0.04 2.88 2.34 2j4mA6 ASN 57 HB3 -0.27 0.01 0.04 -0.04 2.79 2.54 2j4mA6 ASN 57 HD21 -0.32 0.02 -0.19 -0.04 7.03 6.50 2j4mA6 ASN 57 HD22 -0.04 0.01 0.01 -0.04 7.74 7.67 2j4mA6 GLY 58 H 0.01 -0.08 -0.61 -0.55 8.43 7.21 2j4mA6 GLY 58 HA2 0.15 -0.04 0.25 -0.51 4.01 3.86 2j4mA6 GLY 58 HA3 0.21 0.20 0.66 -0.51 4.01 4.58 2j4mA6 SER 59 H -0.07 0.28 -0.37 -0.55 8.46 7.75 2j4mA6 SER 59 HA -0.13 0.11 0.53 -0.75 4.49 4.25 2j4mA6 SER 59 HB2 -0.28 0.09 -0.13 -0.04 3.95 3.59 2j4mA6 SER 59 HB3 -1.02 -0.11 0.00 -0.04 3.93 2.76 2j4mA6 TYR 60 H -0.40 0.06 0.20 -0.55 8.29 7.60 2j4mA6 TYR 60 HA 0.10 0.15 0.85 -0.75 4.56 4.91 2j4mA6 TYR 60 HB2 0.23 0.18 0.15 -0.04 3.06 3.58 2j4mA6 TYR 60 HB3 0.17 -0.08 0.14 -0.04 2.98 3.17 2j4mA6 TYR 60 HD2 0.34 0.01 0.05 -0.04 7.15 7.51 2j4mA6 TYR 60 HE2 -0.15 -0.06 -0.02 -0.04 6.85 6.58 2j4mA6 PRO 61 HA 0.06 0.12 0.54 -0.51 4.44 4.65 2j4mA6 PRO 61 HB2 0.04 0.05 0.07 -0.04 2.28 2.40 2j4mA6 PRO 61 HB3 0.06 0.02 0.07 -0.04 2.02 2.12 2j4mA6 PRO 61 HG2 0.09 0.09 -0.10 -0.04 2.03 2.06 2j4mA6 PRO 61 HG3 0.07 0.02 0.02 -0.04 2.03 2.10 2j4mA6 PRO 61 HD2 0.27 0.10 0.08 -0.04 3.68 4.09 2j4mA6 PRO 61 HD3 0.20 0.12 0.18 -0.04 3.65 4.10 2j4mA6 CYS 62 H 0.02 0.08 0.09 -0.55 8.50 8.14 2j4mA6 CYS 62 HA 0.02 0.19 0.51 -0.75 4.58 4.55 2j4mA6 CYS 62 HB2 -0.01 0.02 -0.08 -0.04 2.97 2.85 2j4mA6 CYS 62 HB3 -0.03 -0.12 0.06 -0.04 2.97 2.84 2j4mA6 CYS 63 H -0.00 0.15 0.16 -0.55 8.50 8.26 2j4mA6 CYS 63 HA -0.01 0.29 0.85 -0.75 4.58 4.96 2j4mA6 CYS 63 HB2 0.03 0.20 -0.10 -0.04 2.97 3.06 2j4mA6 CYS 63 HB3 0.00 -0.16 -0.08 -0.04 2.97 2.69 2j4mA6 ASN 64 H -0.02 0.02 0.09 -0.55 8.53 8.08 2j4mA6 ASN 64 HA -0.02 0.01 0.27 -0.75 4.76 4.27 2j4mA6 ASN 64 HB2 -0.02 0.01 -0.16 -0.04 2.88 2.66 2j4mA6 ASN 64 HB3 -0.03 0.24 0.46 -0.04 2.79 3.42 2j4mA6 ASN 64 HD21 -0.02 0.01 -0.13 -0.04 7.03 6.85 2j4mA6 ASN 64 HD22 -0.02 -0.01 0.01 -0.04 7.74 7.68 2j4mA6 THR 65 H -0.01 0.09 -0.31 -0.55 8.28 7.50 2j4mA6 THR 65 HA -0.01 0.23 0.95 -0.75 4.39 4.80 2j4mA6 THR 65 HB -0.01 0.10 -0.10 -0.04 4.32 4.27 2j4mA6 THR 65 HG23 0.01 -0.01 -0.10 -0.04 1.22 1.08 2j4mA6 CYS 66 H -0.01 0.27 0.14 -0.55 8.50 8.35 2j4mA6 CYS 66 HA -0.03 -0.02 0.64 -0.75 4.58 4.41 2j4mA6 CYS 66 HB2 -0.03 -0.21 0.19 -0.04 2.97 2.88 2j4mA6 CYS 66 HB3 -0.02 0.04 0.11 -0.04 2.97 3.06 2j4mA6 GLN 67 H -0.00 -0.04 -0.57 -0.55 8.47 7.31 2j4mA6 GLN 67 HA 0.01 0.17 0.68 -0.75 4.36 4.46 2j4mA6 GLN 67 HB2 0.01 0.03 0.02 -0.04 2.15 2.17 2j4mA6 GLN 67 HB3 0.01 -0.08 0.09 -0.04 2.02 2.00 2j4mA6 GLN 67 HG2 0.04 0.11 -0.41 -0.04 2.40 2.10 2j4mA6 GLN 67 HG3 0.03 0.03 -0.06 -0.04 2.39 2.34 2j4mA6 GLN 67 HE21 0.05 0.00 -0.00 -0.04 6.97 6.98 2j4mA6 GLN 67 HE22 0.04 0.04 -0.04 -0.04 7.69 7.69 2j4mA6 ALA 68 H 0.01 0.26 0.12 -0.55 8.40 8.25 2j4mA6 ALA 68 HA 0.03 0.11 0.55 -0.75 4.34 4.28 2j4mA6 ALA 68 HB3 -0.02 -0.02 0.00 -0.04 1.41 1.33 2j4mA6 THR 69 H 0.12 0.42 0.52 -0.55 8.28 8.79 2j4mA6 THR 69 HA 0.11 0.15 0.76 -0.75 4.39 4.66 2j4mA6 THR 69 HB 0.15 0.01 0.10 -0.04 4.32 4.54 2j4mA6 THR 69 HG23 0.25 0.03 0.17 -0.04 1.22 1.63 2j4mA6 TYR 70 H 0.10 0.46 0.17 -0.55 8.29 8.47 2j4mA6 TYR 70 HA 0.08 0.13 0.64 -0.75 4.56 4.66 2j4mA6 TYR 70 HB2 -0.02 0.05 0.04 -0.04 3.06 3.09 2j4mA6 TYR 70 HB3 0.08 -0.02 -0.34 -0.04 2.98 2.67 2j4mA6 TYR 70 HD2 0.09 0.05 -0.46 -0.04 7.15 6.79 2j4mA6 TYR 70 HE2 -0.48 -0.01 -0.20 -0.04 6.85 6.12 2j4mA6 THR 71 H 0.26 0.23 0.15 -0.55 8.28 8.37 2j4mA6 THR 71 HA 0.37 0.11 1.16 -0.75 4.39 5.28 2j4mA6 THR 71 HB 0.13 -0.00 0.08 -0.04 4.32 4.49 2j4mA6 THR 71 HG23 0.12 0.03 -0.26 -0.04 1.22 1.06 2j4mA6 ASP 72 H 0.68 0.70 0.32 -0.55 8.40 9.56 2j4mA6 ASP 72 HA 0.19 0.26 0.92 -0.75 4.63 5.24 2j4mA6 ASP 72 HB2 0.07 0.06 -0.05 -0.04 2.71 2.75 2j4mA6 ASP 72 HB3 0.40 -0.13 0.09 -0.04 2.70 3.02 2j4mA6 GLY 73 H 0.15 0.19 0.13 -0.55 8.43 8.35 2j4mA6 GLY 73 HA2 0.10 0.06 0.37 -0.51 4.01 4.03 2j4mA6 GLY 73 HA3 0.11 0.16 0.49 -0.51 4.01 4.26 2j4mA6 ASP 74 H 0.39 -0.00 -0.66 -0.55 8.40 7.58 2j4mA6 ASP 74 HA 0.13 0.26 0.87 -0.75 4.63 5.13 2j4mA6 ASP 74 HB2 0.58 -0.03 -0.04 -0.04 2.71 3.18 2j4mA6 ASP 74 HB3 0.21 -0.00 0.12 -0.04 2.70 2.99 2j4mA6 GLY 75 H 0.20 0.28 -0.05 -0.55 8.43 8.31 2j4mA6 GLY 75 HA2 -0.20 0.20 0.95 -0.51 4.01 4.45 2j4mA6 GLY 75 HA3 -0.03 0.10 0.30 -0.51 4.01 3.86 2j4mA6 ASP 76 H -0.24 0.17 0.22 -0.55 8.40 8.01 2j4mA6 ASP 76 HA -0.02 0.08 0.80 -0.75 4.63 4.73 2j4mA6 ASP 76 HB2 -0.15 -0.02 0.05 -0.04 2.71 2.55 2j4mA6 ASP 76 HB3 -0.05 0.00 0.11 -0.04 2.70 2.73 2j4mA6 TRP 77 H -0.08 0.40 0.34 -0.55 7.97 8.08 2j4mA6 TRP 77 HA -0.19 -0.06 0.90 -0.75 4.62 4.51 2j4mA6 TRP 77 HB2 -2.52 0.09 0.04 -0.04 3.23 0.79 2j4mA6 TRP 77 HB3 -0.61 0.14 0.03 -0.04 3.23 2.75 2j4mA6 TRP 77 HD1 -0.26 -0.05 0.01 -0.04 7.22 6.88 2j4mA6 TRP 77 HE1 0.07 -0.22 -0.09 -0.04 10.20 9.92 2j4mA6 TRP 77 HE3 0.07 0.18 -0.45 -0.04 7.59 7.35 2j4mA6 TRP 77 HZ2 0.12 -0.06 -0.11 -0.04 7.44 7.35 2j4mA6 TRP 77 HZ3 0.52 0.08 0.00 -0.04 7.13 7.69 2j4mA6 TRP 77 HH2 0.21 -0.06 -0.01 -0.04 7.19 7.29 2j4mA6 ALA 78 H 0.21 0.86 0.34 -0.55 8.40 9.26 2j4mA6 ALA 78 HA 0.21 -0.04 0.98 -0.75 4.34 4.73 2j4mA6 ALA 78 HB3 0.07 0.08 -0.05 -0.04 1.41 1.47 2j4mA6 PHE 79 H 0.23 0.19 0.14 -0.55 8.34 8.34 2j4mA6 PHE 79 HA -0.05 0.32 1.06 -0.75 4.62 5.20 2j4mA6 PHE 79 HB2 0.02 0.03 -0.13 -0.04 3.15 3.03 2j4mA6 PHE 79 HB3 -0.04 -0.02 0.15 -0.04 3.06 3.11 2j4mA6 PHE 79 HD2 -0.82 0.03 -0.20 -0.04 7.28 6.25 2j4mA6 PHE 79 HE2 -0.67 0.03 -0.24 -0.04 7.38 6.46 2j4mA6 PHE 79 HZ -0.38 0.06 -0.13 -0.04 7.32 6.83 2j4mA6 GLU 80 H -0.35 0.53 0.28 -0.55 8.60 8.51 2j4mA6 GLU 80 HA -0.35 0.13 0.86 -0.75 4.29 4.18 2j4mA6 GLU 80 HB2 -0.12 -0.01 0.14 -0.04 2.09 2.06 2j4mA6 GLU 80 HB3 -0.09 -0.05 -0.18 -0.04 1.99 1.63 2j4mA6 GLU 80 HG2 -0.06 0.15 0.07 -0.04 2.34 2.46 2j4mA6 GLU 80 HG3 -0.12 -0.00 0.03 -0.04 2.34 2.20 2j4mA6 ASN 81 H -0.23 0.18 0.17 -0.55 8.53 8.10 2j4mA6 ASN 81 HA -0.16 0.04 0.34 -0.75 4.76 4.22 2j4mA6 ASN 81 HB2 -0.15 0.08 -0.42 -0.04 2.88 2.35 2j4mA6 ASN 81 HB3 -0.13 0.05 0.19 -0.04 2.79 2.86 2j4mA6 ASN 81 HD21 -0.05 -0.01 0.01 -0.04 7.03 6.94 2j4mA6 ASN 81 HD22 -0.06 0.03 0.02 -0.04 7.74 7.69 2j4mA6 GLY 82 H -0.65 -0.05 -0.56 -0.55 8.43 6.63 2j4mA6 GLY 82 HA2 -0.22 0.09 0.41 -0.51 4.01 3.78 2j4mA6 GLY 82 HA3 -0.62 -0.02 0.18 -0.51 4.01 3.04 2j4mA6 ASN 83 H -0.84 0.23 -0.17 -0.55 8.53 7.21 2j4mA6 ASN 83 HA -0.15 0.11 0.72 -0.75 4.76 4.69 2j4mA6 ASN 83 HB2 -0.01 0.00 -0.11 -0.04 2.88 2.72 2j4mA6 ASN 83 HB3 -0.06 0.08 -0.07 -0.04 2.79 2.69 2j4mA6 ASN 83 HD21 -0.02 -0.03 -0.17 -0.04 7.03 6.77 2j4mA6 ASN 83 HD22 -0.09 -0.04 -0.03 -0.04 7.74 7.54 2j4mA6 TRP 84 H 0.07 0.17 0.08 -0.55 7.97 7.74 2j4mA6 TRP 84 HA 0.28 0.14 0.67 -0.75 4.62 4.95 2j4mA6 TRP 84 HB2 -0.36 -0.01 0.22 -0.04 3.23 3.04 2j4mA6 TRP 84 HB3 -0.21 0.02 0.08 -0.04 3.23 3.08 2j4mA6 TRP 84 HD1 -0.06 0.02 0.03 -0.04 7.22 7.16 2j4mA6 TRP 84 HE1 -0.12 0.01 -0.04 -0.04 10.20 10.01 2j4mA6 TRP 84 HE3 0.38 0.16 -0.10 -0.04 7.59 7.98 2j4mA6 TRP 84 HZ2 -0.37 0.00 -0.06 -0.04 7.44 6.97 2j4mA6 TRP 84 HZ3 0.13 -0.03 -0.16 -0.04 7.13 7.03 2j4mA6 TRP 84 HH2 -0.36 0.00 -0.07 -0.04 7.19 6.72 2j4mA6 CYS 85 H 0.22 0.32 0.34 -0.55 8.50 8.83 2j4mA6 CYS 85 HA 0.30 0.33 0.74 -0.75 4.58 5.20 2j4mA6 CYS 85 HB2 0.09 -0.20 -0.48 -0.04 2.97 2.33 2j4mA6 CYS 85 HB3 0.10 0.32 -0.58 -0.04 2.97 2.77 2j4mA6 GLY 86 H 0.19 0.41 0.15 -0.55 8.43 8.64 2j4mA6 GLY 86 HA2 -0.39 -0.00 -0.24 -0.51 4.01 2.87 2j4mA6 GLY 86 HA3 -0.05 0.07 0.72 -0.51 4.01 4.23 2j4mA6 ILE 87 H -0.44 0.51 0.08 -0.55 8.25 7.85 2j4mA6 ILE 87 HA -0.09 0.15 0.53 -0.75 4.18 4.02 2j4mA6 ILE 87 HB -0.22 -0.03 -0.22 -0.04 1.89 1.38 2j4mA6 ILE 87 HG12 -0.06 0.03 -0.30 -0.04 1.49 1.11 2j4mA6 ILE 87 HG13 -0.05 -0.13 -0.25 -0.04 1.21 0.74 2j4mA6 ILE 87 HG23 -0.11 0.04 -0.26 -0.04 0.93 0.56 2j4mA6 ILE 87 HD13 -0.02 0.03 -0.73 -0.04 0.88 0.12 2j4mA6 LYS 88 H -0.07 0.18 0.06 -0.55 8.42 8.05 2j4mA6 LYS 88 HA -0.07 0.06 0.53 -0.75 4.32 4.08 2j4mA6 LYS 88 HB2 -0.04 -0.13 0.03 -0.04 1.87 1.69 2j4mA6 LYS 88 HB3 -0.04 0.09 0.15 -0.04 1.79 1.95 2j4mA6 LYS 88 HG2 -0.04 0.05 -0.33 -0.04 1.46 1.10 2j4mA6 LYS 88 HG3 -0.03 0.12 -0.18 -0.04 1.46 1.33 2j4mA6 LYS 88 HD2 -0.03 0.04 -0.08 -0.04 1.69 1.58 2j4mA6 LYS 88 HD3 -0.04 0.10 -0.02 -0.04 1.68 1.68 2j4mA6 LYS 88 HE2 -0.03 -0.13 0.06 -0.04 2.99 2.85 2j4mA6 LYS 88 HE3 -0.07 -0.02 -0.30 -0.04 2.99 2.57 2j4mA6 ASN 89 H -0.05 0.83 0.33 -0.55 8.53 9.10 2j4mA6 ASN 89 HA -0.05 0.16 0.29 -0.75 4.76 4.41 2j4mA6 ASN 89 HB2 -0.02 0.01 -0.02 -0.04 2.88 2.81 2j4mA6 ASN 89 HB3 -0.01 -0.31 0.11 -0.04 2.79 2.53 2j4mA6 ASN 89 HD21 0.02 -0.09 -0.11 -0.04 7.03 6.81 2j4mA6 ASN 89 HD22 0.04 0.05 -0.10 -0.04 7.74 7.68 2j4mA6 SER 90 H -0.03 -0.03 -0.51 -0.55 8.46 7.34 2j4mA6 SER 90 HA -0.02 0.21 0.57 -0.75 4.49 4.50 2j4mA6 SER 90 HB2 -0.01 -0.01 -0.00 -0.04 3.95 3.88 2j4mA6 SER 90 HB3 -0.02 -0.13 0.09 -0.04 3.93 3.83 2j4mA6 CYS 91 H -0.03 -0.01 -0.05 -0.55 8.50 7.86 2j4mA6 CYS 91 HA -0.02 0.22 0.69 -0.75 4.58 4.72 2j4mA6 CYS 91 HB2 -0.03 -0.09 0.33 -0.04 2.97 3.13 2j4mA6 CYS 91 HB3 -0.02 0.05 0.29 -0.04 2.97 3.25 2j4mA6 LYS 92 H -0.03 0.34 -0.70 -0.55 8.42 7.47 2j4mA6 LYS 92 HA -0.07 0.10 0.88 -0.75 4.32 4.48 2j4mA6 LYS 92 HB2 -0.07 -0.05 -0.02 -0.04 1.87 1.69 2j4mA6 LYS 92 HB3 -0.09 0.12 -0.11 -0.04 1.79 1.66 2j4mA6 LYS 92 HG2 -0.04 -0.16 0.00 -0.04 1.46 1.21 2j4mA6 LYS 92 HG3 -0.03 0.09 -0.21 -0.04 1.46 1.26 2j4mA6 LYS 92 HD2 -0.01 0.03 -0.09 -0.04 1.69 1.58 2j4mA6 LYS 92 HD3 -0.02 0.01 -0.37 -0.04 1.68 1.26 2j4mA6 LYS 92 HE2 -0.01 -0.01 -0.13 -0.04 2.99 2.80 2j4mA6 LYS 92 HE3 -0.04 -0.02 -0.11 -0.04 2.99 2.78 2j4mA6 GLN 93 H -0.02 0.23 0.14 -0.55 8.47 8.27 2j4mA6 GLN 93 HA -0.01 0.15 0.58 -0.75 4.36 4.33 2j4mA6 GLN 93 HB2 -0.01 0.01 -0.14 -0.04 2.15 1.98 2j4mA6 GLN 93 HB3 -0.00 -0.14 0.02 -0.04 2.02 1.86 2j4mA6 GLN 93 HG2 -0.02 0.07 -0.61 -0.04 2.40 1.80 2j4mA6 GLN 93 HG3 -0.00 0.01 -0.13 -0.04 2.39 2.22 2j4mA6 GLN 93 HE21 -0.01 0.67 0.47 -0.04 6.97 8.06 2j4mA6 GLN 93 HE22 0.00 -0.08 0.07 -0.04 7.69 7.64 2j4mA6 GLN 94 H -0.00 0.14 0.09 -0.55 8.47 8.15 2j4mA6 GLN 94 HA -0.00 0.25 1.04 -0.75 4.36 4.89 2j4mA6 GLN 94 HB2 0.00 -0.00 0.17 -0.04 2.15 2.28 2j4mA6 GLN 94 HB3 -0.00 0.00 0.07 -0.04 2.02 2.06 2j4mA6 GLN 94 HG2 -0.00 -0.00 -0.15 -0.04 2.40 2.21 2j4mA6 GLN 94 HG3 0.00 0.01 0.00 -0.04 2.39 2.36 2j4mA6 GLN 94 HE21 0.00 -0.01 0.01 -0.04 6.97 6.93 2j4mA6 GLN 94 HE22 -0.00 -0.00 0.03 -0.04 7.69 7.67 2j4mA6 PRO 95 HA -0.00 0.08 0.45 -0.51 4.44 4.46 2j4mA6 PRO 95 HB2 0.00 0.06 0.29 -0.04 2.28 2.59 2j4mA6 PRO 95 HB3 0.00 0.04 0.16 -0.04 2.02 2.19 2j4mA6 PRO 95 HG2 0.00 0.10 0.09 -0.04 2.03 2.18 2j4mA6 PRO 95 HG3 0.00 0.06 0.12 -0.04 2.03 2.17 2j4mA6 PRO 95 HD2 0.00 -0.12 0.25 -0.04 3.68 3.76 2j4mA6 PRO 95 HD3 0.00 0.16 0.20 -0.04 3.65 3.97 2j4mA6 GLN 96 H -0.00 0.87 -0.10 -0.55 8.47 8.69 2j4mA6 GLN 96 HA 0.00 0.09 0.21 -0.75 4.36 3.90 2j4mA6 GLN 96 HB2 0.00 0.01 0.12 -0.04 2.15 2.24 2j4mA6 GLN 96 HB3 -0.00 0.08 0.07 -0.04 2.02 2.12 2j4mA6 GLN 96 HG2 -0.00 -0.07 0.14 -0.04 2.40 2.43 2j4mA6 GLN 96 HG3 -0.00 0.08 0.21 -0.04 2.39 2.63 2j4mA6 GLN 96 HE21 -0.00 0.03 0.00 -0.04 6.97 6.96 2j4mA6 GLN 96 HE22 -0.00 0.07 -0.03 -0.04 7.69 7.68 2j4mA6 ASN 97 H -0.00 -0.00 -0.52 -0.55 8.53 7.45 2j4mA6 ASN 97 HA -0.01 0.03 0.29 -0.75 4.76 4.32 2j4mA6 ASN 97 HB2 -0.00 -0.05 0.06 -0.04 2.88 2.84 2j4mA6 ASN 97 HB3 -0.00 0.02 -0.04 -0.04 2.79 2.72 2j4mA6 ASN 97 HD21 -0.00 -0.02 -0.02 -0.04 7.03 6.95 2j4mA6 ASN 97 HD22 -0.00 0.00 -0.01 -0.04 7.74 7.69 2j4mA6 ASN 98 H -0.00 0.68 -0.35 -0.55 8.53 8.32 2j4mA6 ASN 98 HA -0.00 0.13 0.66 -0.75 4.76 4.80 2j4mA6 ASN 98 HB2 -0.00 -0.07 -0.10 -0.04 2.88 2.68 2j4mA6 ASN 98 HB3 0.00 -0.08 -0.13 -0.04 2.79 2.54 2j4mA6 ASN 98 HD21 -0.00 -0.08 0.10 -0.04 7.03 7.01 2j4mA6 ASN 98 HD22 -0.00 -0.01 0.03 -0.04 7.74 7.72 2j4mA6 ASN 99 H 0.00 0.20 0.03 -0.55 8.53 8.21 2j4mA6 ASN 99 HA 0.01 0.15 0.88 -0.75 4.76 5.04 2j4mA6 ASN 99 HB2 0.01 0.00 0.16 -0.04 2.88 3.01 2j4mA6 ASN 99 HB3 0.01 0.03 0.10 -0.04 2.79 2.89 2j4mA6 ASN 99 HD21 0.02 0.00 0.01 -0.04 7.03 7.02 2j4mA6 ASN 99 HD22 0.02 -0.02 -0.03 -0.04 7.74 7.67 2j4mA6 GLN 100 H 0.01 0.22 -0.12 -0.55 8.47 8.04 2j4mA6 GLN 100 HA 0.01 0.04 0.14 -0.75 4.36 3.79 2j4mA6 GLN 100 HB2 0.01 0.01 0.05 -0.04 2.15 2.18 2j4mA6 GLN 100 HB3 0.01 -0.01 -0.02 -0.04 2.02 1.96 2j4mA6 GLN 100 HG2 0.01 -0.15 -0.69 -0.04 2.40 1.53 2j4mA6 GLN 100 HG3 0.01 0.22 -0.05 -0.04 2.39 2.54 2j4mA6 GLN 100 HE21 0.01 0.01 0.00 -0.04 6.97 6.95 2j4mA6 GLN 100 HE22 0.01 -0.01 -0.01 -0.04 7.69 7.64