============================================================================= 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 -6.628 5.993 -0.134 -99.200 -91.000 TRP6 5 1.020 -7.349 7.794 1.200 -99.200 -91.000 TYR 11 0.840 -6.345 16.646 0.957 -99.200 -91.000 TYR 24 0.840 -10.043 14.927 9.427 -99.200 -91.000 TRP 31 1.040 -8.118 11.933 4.990 -99.200 -91.000 TRP6 31 1.020 -7.907 12.521 2.716 -99.200 -91.000 TRP 38 1.040 -3.320 19.267 5.441 -99.200 -91.000 TRP6 38 1.020 -3.359 18.195 7.544 -99.200 -91.000 TYR 43 0.840 -0.928 1.378 6.027 -99.200 -91.000 TYR 45 0.840 3.070 5.858 -2.623 -99.200 -91.000 TYR 60 0.840 -6.571 -5.984 12.512 -99.200 -91.000 TYR 70 0.840 -10.933 -6.917 6.371 -99.200 -91.000 TRP 77 1.040 -7.388 -4.582 6.205 -99.200 -91.000 TRP6 77 1.020 -5.721 -4.438 7.865 -99.200 -91.000 PHE 79 1.000 -9.927 -16.303 9.335 -99.200 -91.000 TRP 84 1.040 -11.061 -10.694 11.462 -99.200 -91.000 TRP6 84 1.020 -11.811 -11.368 9.329 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4mA5 ALA 1 HA -0.15 -0.01 0.16 -0.75 4.34 3.59 2j4mA5 ALA 1 HB3 -0.39 -0.02 -0.03 -0.04 1.41 0.93 2j4mA5 MET 2 H -0.49 0.26 0.04 -0.55 8.47 7.73 2j4mA5 MET 2 HA -0.27 -0.10 0.54 -0.75 4.52 3.94 2j4mA5 MET 2 HB2 -0.07 -0.04 0.10 -0.04 2.15 2.10 2j4mA5 MET 2 HB3 -0.04 0.09 0.17 -0.04 2.03 2.20 2j4mA5 MET 2 HG2 -0.05 0.01 -0.09 -0.04 2.63 2.46 2j4mA5 MET 2 HG3 -0.11 -0.08 -0.61 -0.04 2.56 1.71 2j4mA5 MET 2 HE3 -0.15 -0.01 0.04 -0.04 2.10 1.94 2j4mA5 ALA 3 H -0.29 -0.00 0.21 -0.55 8.40 7.78 2j4mA5 ALA 3 HA -0.07 0.15 0.56 -0.75 4.34 4.22 2j4mA5 ALA 3 HB3 -0.11 -0.03 -0.27 -0.04 1.41 0.96 2j4mA5 CYS 4 H 0.01 0.04 0.17 -0.55 8.50 8.16 2j4mA5 CYS 4 HA -0.12 0.10 0.49 -0.75 4.58 4.30 2j4mA5 CYS 4 HB2 -0.03 0.03 0.22 -0.04 2.97 3.15 2j4mA5 CYS 4 HB3 -0.29 -0.15 0.00 -0.04 2.97 2.50 2j4mA5 TRP 5 H -0.86 0.10 0.17 -0.55 7.97 6.84 2j4mA5 TRP 5 HA -0.01 0.27 0.73 -0.75 4.62 4.86 2j4mA5 TRP 5 HB2 -0.05 0.08 0.06 -0.04 3.23 3.28 2j4mA5 TRP 5 HB3 -0.04 0.10 0.07 -0.04 3.23 3.31 2j4mA5 TRP 5 HD1 -0.10 0.05 0.00 -0.04 7.22 7.13 2j4mA5 TRP 5 HE1 -0.23 0.06 -0.08 -0.04 10.20 9.92 2j4mA5 TRP 5 HE3 -0.16 -0.00 -0.60 -0.04 7.59 6.78 2j4mA5 TRP 5 HZ2 -0.47 0.03 0.10 -0.04 7.44 7.06 2j4mA5 TRP 5 HZ3 -1.06 -0.04 -0.22 -0.04 7.13 5.76 2j4mA5 TRP 5 HH2 -1.65 0.06 -0.21 -0.04 7.19 5.34 2j4mA5 ALA 6 H -0.94 -0.03 -0.00 -0.55 8.40 6.88 2j4mA5 ALA 6 HA 0.20 0.16 0.38 -0.75 4.34 4.32 2j4mA5 ALA 6 HB3 -0.62 0.02 -0.04 -0.04 1.41 0.73 2j4mA5 GLN 7 H -0.05 -0.01 -0.43 -0.55 8.47 7.43 2j4mA5 GLN 7 HA 0.10 0.09 0.36 -0.75 4.36 4.16 2j4mA5 GLN 7 HB2 0.04 0.04 -0.05 -0.04 2.15 2.14 2j4mA5 GLN 7 HB3 0.02 -0.04 0.04 -0.04 2.02 2.01 2j4mA5 GLN 7 HG2 0.00 -0.09 -0.05 -0.04 2.40 2.22 2j4mA5 GLN 7 HG3 0.04 -0.15 -0.20 -0.04 2.39 2.03 2j4mA5 GLN 7 HE21 0.01 -0.06 -0.09 -0.04 6.97 6.79 2j4mA5 GLN 7 HE22 0.02 0.01 -0.08 -0.04 7.69 7.59 2j4mA5 SER 8 H 0.14 0.22 -0.62 -0.55 8.46 7.65 2j4mA5 SER 8 HA 0.09 0.05 0.30 -0.75 4.49 4.18 2j4mA5 SER 8 HB2 0.20 0.09 0.04 -0.04 3.95 4.23 2j4mA5 SER 8 HB3 0.12 -0.02 0.07 -0.04 3.93 4.06 2j4mA5 GLN 9 H 0.23 0.29 -0.56 -0.55 8.47 7.88 2j4mA5 GLN 9 HA 0.13 0.19 0.82 -0.75 4.36 4.74 2j4mA5 GLN 9 HB2 0.40 0.01 -0.01 -0.04 2.15 2.51 2j4mA5 GLN 9 HB3 0.20 -0.02 0.06 -0.04 2.02 2.22 2j4mA5 GLN 9 HG2 0.21 0.00 -0.06 -0.04 2.40 2.51 2j4mA5 GLN 9 HG3 0.26 -0.06 -0.23 -0.04 2.39 2.31 2j4mA5 GLN 9 HE21 0.28 0.02 -0.05 -0.04 6.97 7.18 2j4mA5 GLN 9 HE22 0.74 -0.09 -0.07 -0.04 7.69 8.22 2j4mA5 GLY 10 H 0.16 0.07 -0.07 -0.55 8.43 8.04 2j4mA5 GLY 10 HA2 -0.01 0.19 0.91 -0.51 4.01 4.59 2j4mA5 GLY 10 HA3 0.03 0.05 0.25 -0.51 4.01 3.84 2j4mA5 TYR 11 H 0.27 0.26 0.03 -0.55 8.29 8.29 2j4mA5 TYR 11 HA 0.11 0.21 0.82 -0.75 4.56 4.94 2j4mA5 TYR 11 HB2 0.35 0.05 -0.09 -0.04 3.06 3.32 2j4mA5 TYR 11 HB3 0.26 -0.02 -0.23 -0.04 2.98 2.95 2j4mA5 TYR 11 HD2 0.18 0.03 -0.22 -0.04 7.15 7.10 2j4mA5 TYR 11 HE2 -0.25 -0.01 -0.10 -0.04 6.85 6.45 2j4mA5 ASN 12 H 0.16 0.23 0.10 -0.55 8.53 8.48 2j4mA5 ASN 12 HA 0.06 0.03 0.57 -0.75 4.76 4.66 2j4mA5 ASN 12 HB2 0.06 0.05 0.10 -0.04 2.88 3.05 2j4mA5 ASN 12 HB3 0.05 0.01 0.09 -0.04 2.79 2.90 2j4mA5 ASN 12 HD21 0.06 0.06 -0.04 -0.04 7.03 7.06 2j4mA5 ASN 12 HD22 0.10 0.04 -0.01 -0.04 7.74 7.82 2j4mA5 CYS 13 H 0.04 0.10 0.19 -0.55 8.50 8.29 2j4mA5 CYS 13 HA -0.16 -0.07 0.50 -0.75 4.58 4.09 2j4mA5 CYS 13 HB2 0.13 -0.09 0.21 -0.04 2.97 3.18 2j4mA5 CYS 13 HB3 0.10 0.11 -0.05 -0.04 2.97 3.09 2j4mA5 CYS 14 H -0.18 0.29 0.13 -0.55 8.50 8.19 2j4mA5 CYS 14 HA -0.02 0.24 0.68 -0.75 4.58 4.73 2j4mA5 CYS 14 HB2 -0.06 0.06 -0.30 -0.04 2.97 2.62 2j4mA5 CYS 14 HB3 -0.05 -0.05 -0.13 -0.04 2.97 2.71 2j4mA5 ASN 15 H -0.04 0.29 -0.08 -0.55 8.53 8.15 2j4mA5 ASN 15 HA -0.16 -0.04 0.24 -0.75 4.76 4.04 2j4mA5 ASN 15 HB2 -0.00 0.07 0.06 -0.04 2.88 2.97 2j4mA5 ASN 15 HB3 -0.02 -0.00 0.02 -0.04 2.79 2.75 2j4mA5 ASN 15 HD21 0.02 0.00 -0.04 -0.04 7.03 6.98 2j4mA5 ASN 15 HD22 0.04 0.03 0.01 -0.04 7.74 7.78 2j4mA5 ASN 16 H -0.20 0.06 0.12 -0.55 8.53 7.97 2j4mA5 ASN 16 HA -0.07 -0.04 0.33 -0.75 4.76 4.22 2j4mA5 ASN 16 HB2 -0.03 0.36 0.05 -0.04 2.88 3.22 2j4mA5 ASN 16 HB3 -0.03 -0.07 0.15 -0.04 2.79 2.80 2j4mA5 ASN 16 HD21 -0.01 0.02 -0.04 -0.04 7.03 6.96 2j4mA5 ASN 16 HD22 -0.02 0.00 -0.03 -0.04 7.74 7.66 2j4mA5 PRO 17 HA 0.01 0.13 0.27 -0.51 4.44 4.34 2j4mA5 PRO 17 HB2 0.19 -0.04 -0.40 -0.04 2.28 1.99 2j4mA5 PRO 17 HB3 -0.11 -0.10 0.09 -0.04 2.02 1.86 2j4mA5 PRO 17 HG2 -0.00 -0.02 -0.15 -0.04 2.03 1.81 2j4mA5 PRO 17 HG3 -0.31 0.17 -0.05 -0.04 2.03 1.80 2j4mA5 PRO 17 HD2 -0.22 0.00 0.17 -0.04 3.68 3.59 2j4mA5 PRO 17 HD3 -0.37 0.25 -0.00 -0.04 3.65 3.48 2j4mA5 SER 18 H -0.00 0.06 -0.61 -0.55 8.46 7.37 2j4mA5 SER 18 HA -0.27 0.11 0.47 -0.75 4.49 4.05 2j4mA5 SER 18 HB2 -0.09 0.07 -0.07 -0.04 3.95 3.83 2j4mA5 SER 18 HB3 -0.23 0.02 0.12 -0.04 3.93 3.79 2j4mA5 SER 19 H 0.00 0.53 -0.49 -0.55 8.46 7.95 2j4mA5 SER 19 HA -0.01 0.18 0.72 -0.75 4.49 4.62 2j4mA5 SER 19 HB2 -0.02 -0.07 -0.16 -0.04 3.95 3.66 2j4mA5 SER 19 HB3 -0.01 0.06 0.07 -0.04 3.93 4.01 2j4mA5 THR 20 H 0.06 0.23 -0.21 -0.55 8.28 7.81 2j4mA5 THR 20 HA 0.04 0.14 0.81 -0.75 4.39 4.63 2j4mA5 THR 20 HB 0.07 0.03 -0.00 -0.04 4.32 4.37 2j4mA5 THR 20 HG23 0.08 -0.04 -0.43 -0.04 1.22 0.79 2j4mA5 LYS 21 H 0.07 0.15 0.06 -0.55 8.42 8.14 2j4mA5 LYS 21 HA 0.08 0.16 0.68 -0.75 4.32 4.48 2j4mA5 LYS 21 HB2 0.06 0.06 0.03 -0.04 1.87 1.97 2j4mA5 LYS 21 HB3 0.07 -0.04 0.17 -0.04 1.79 1.95 2j4mA5 LYS 21 HG2 0.07 -0.00 -0.05 -0.04 1.46 1.44 2j4mA5 LYS 21 HG3 0.10 -0.05 -0.41 -0.04 1.46 1.07 2j4mA5 LYS 21 HD2 0.07 0.04 -0.08 -0.04 1.69 1.68 2j4mA5 LYS 21 HD3 0.05 0.02 -0.03 -0.04 1.68 1.68 2j4mA5 LYS 21 HE2 0.04 -0.01 -0.03 -0.04 2.99 2.96 2j4mA5 LYS 21 HE3 0.06 -0.02 -0.06 -0.04 2.99 2.93 2j4mA5 VAL 22 H 0.11 0.25 0.13 -0.55 8.24 8.18 2j4mA5 VAL 22 HA 0.19 0.25 0.83 -0.75 4.13 4.65 2j4mA5 VAL 22 HB 0.13 0.00 0.27 -0.04 2.12 2.47 2j4mA5 VAL 22 HG13 0.18 -0.08 0.21 -0.04 0.97 1.24 2j4mA5 VAL 22 HG23 0.13 -0.03 -0.08 -0.04 0.95 0.93 2j4mA5 GLU 23 H 0.23 0.26 0.32 -0.55 8.60 8.87 2j4mA5 GLU 23 HA 0.12 0.16 0.67 -0.75 4.29 4.49 2j4mA5 GLU 23 HB2 0.18 -0.00 0.13 -0.04 2.09 2.36 2j4mA5 GLU 23 HB3 0.14 0.01 0.05 -0.04 1.99 2.15 2j4mA5 GLU 23 HG2 0.23 0.04 0.11 -0.04 2.34 2.67 2j4mA5 GLU 23 HG3 0.35 0.00 0.07 -0.04 2.34 2.72 2j4mA5 TYR 24 H 0.28 0.26 -0.10 -0.55 8.29 8.19 2j4mA5 TYR 24 HA 0.07 0.21 0.84 -0.75 4.56 4.93 2j4mA5 TYR 24 HB2 0.01 0.00 -0.21 -0.04 3.06 2.82 2j4mA5 TYR 24 HB3 0.14 -0.09 -0.07 -0.04 2.98 2.92 2j4mA5 TYR 24 HD2 -0.01 -0.00 -0.12 -0.04 7.15 6.98 2j4mA5 TYR 24 HE2 -0.14 -0.02 -0.07 -0.04 6.85 6.58 2j4mA5 THR 25 H -0.36 0.18 0.04 -0.55 8.28 7.60 2j4mA5 THR 25 HA 0.39 0.18 0.78 -0.75 4.39 4.99 2j4mA5 THR 25 HB 0.01 -0.03 0.10 -0.04 4.32 4.37 2j4mA5 THR 25 HG23 0.07 0.03 -0.01 -0.04 1.22 1.27 2j4mA5 ASP 26 H 0.53 0.20 0.17 -0.55 8.40 8.75 2j4mA5 ASP 26 HA 0.10 0.29 0.91 -0.75 4.63 5.17 2j4mA5 ASP 26 HB2 0.35 0.02 0.06 -0.04 2.71 3.10 2j4mA5 ASP 26 HB3 0.22 -0.14 0.17 -0.04 2.70 2.91 2j4mA5 ALA 27 H 0.09 0.18 0.15 -0.55 8.40 8.28 2j4mA5 ALA 27 HA 0.01 0.20 0.57 -0.75 4.34 4.37 2j4mA5 ALA 27 HB3 0.02 0.02 0.11 -0.04 1.41 1.52 2j4mA5 SER 28 H 0.21 -0.10 -0.53 -0.55 8.46 7.50 2j4mA5 SER 28 HA -0.04 0.25 0.79 -0.75 4.49 4.74 2j4mA5 SER 28 HB2 0.72 -0.07 -0.05 -0.04 3.95 4.50 2j4mA5 SER 28 HB3 0.44 0.02 -0.05 -0.04 3.93 4.29 2j4mA5 GLY 29 H 0.12 0.05 -0.13 -0.55 8.43 7.93 2j4mA5 GLY 29 HA2 -0.85 0.14 0.80 -0.51 4.01 3.60 2j4mA5 GLY 29 HA3 -0.25 0.06 0.26 -0.51 4.01 3.57 2j4mA5 GLN 30 H 0.02 0.21 0.24 -0.55 8.47 8.40 2j4mA5 GLN 30 HA 0.15 0.26 1.08 -0.75 4.36 5.10 2j4mA5 GLN 30 HB2 0.06 0.15 0.29 -0.04 2.15 2.61 2j4mA5 GLN 30 HB3 0.07 -0.05 0.08 -0.04 2.02 2.08 2j4mA5 GLN 30 HG2 0.11 -0.00 0.10 -0.04 2.40 2.56 2j4mA5 GLN 30 HG3 0.11 0.10 0.17 -0.04 2.39 2.74 2j4mA5 GLN 30 HE21 0.10 -0.03 0.02 -0.04 6.97 7.02 2j4mA5 GLN 30 HE22 0.11 -0.24 -0.50 -0.04 7.69 7.02 2j4mA5 TRP 31 H 0.36 0.60 0.28 -0.55 7.97 8.67 2j4mA5 TRP 31 HA 0.02 0.16 1.01 -0.75 4.62 5.06 2j4mA5 TRP 31 HB2 -0.09 -0.05 -0.08 -0.04 3.23 2.97 2j4mA5 TRP 31 HB3 -0.24 0.05 0.03 -0.04 3.23 3.02 2j4mA5 TRP 31 HD1 0.20 0.02 -0.33 -0.04 7.22 7.07 2j4mA5 TRP 31 HE1 0.10 -0.18 -0.23 -0.04 10.20 9.85 2j4mA5 TRP 31 HE3 -0.57 0.03 -0.24 -0.04 7.59 6.77 2j4mA5 TRP 31 HZ2 0.17 -0.02 -0.16 -0.04 7.44 7.40 2j4mA5 TRP 31 HZ3 -0.66 -0.01 -0.13 -0.04 7.13 6.29 2j4mA5 TRP 31 HH2 0.09 0.06 -0.07 -0.04 7.19 7.23 2j4mA5 GLY 32 H 0.35 0.76 0.41 -0.55 8.43 9.40 2j4mA5 GLY 32 HA2 0.24 0.14 0.29 -0.51 4.01 4.17 2j4mA5 GLY 32 HA3 0.41 -0.01 0.66 -0.51 4.01 4.55 2j4mA5 VAL 33 H 0.21 0.26 0.14 -0.55 8.24 8.29 2j4mA5 VAL 33 HA 0.09 0.45 0.94 -0.75 4.13 4.85 2j4mA5 VAL 33 HB -0.86 0.00 -0.17 -0.04 2.12 1.05 2j4mA5 VAL 33 HG13 -0.06 -0.01 0.11 -0.04 0.97 0.98 2j4mA5 VAL 33 HG23 -0.38 -0.02 -0.26 -0.04 0.95 0.24 2j4mA5 GLN 34 H 0.04 0.49 0.11 -0.55 8.47 8.57 2j4mA5 GLN 34 HA -0.00 0.14 0.90 -0.75 4.36 4.64 2j4mA5 GLN 34 HB2 0.02 -0.04 -0.10 -0.04 2.15 1.99 2j4mA5 GLN 34 HB3 0.01 0.03 -0.05 -0.04 2.02 1.96 2j4mA5 GLN 34 HG2 -0.01 0.06 -0.10 -0.04 2.40 2.31 2j4mA5 GLN 34 HG3 -0.00 -0.15 0.10 -0.04 2.39 2.29 2j4mA5 GLN 34 HE21 -0.02 0.36 -0.03 -0.04 6.97 7.24 2j4mA5 GLN 34 HE22 -0.01 0.03 -0.24 -0.04 7.69 7.43 2j4mA5 ASN 35 H -0.02 0.19 0.15 -0.55 8.53 8.31 2j4mA5 ASN 35 HA -0.03 0.03 0.31 -0.75 4.76 4.32 2j4mA5 ASN 35 HB2 -0.02 0.01 0.13 -0.04 2.88 2.96 2j4mA5 ASN 35 HB3 -0.01 -0.03 -0.10 -0.04 2.79 2.61 2j4mA5 ASN 35 HD21 -0.01 -0.15 -0.41 -0.04 7.03 6.42 2j4mA5 ASN 35 HD22 0.00 -0.01 -0.13 -0.04 7.74 7.56 2j4mA5 GLY 36 H -0.07 0.01 -0.70 -0.55 8.43 7.12 2j4mA5 GLY 36 HA2 -0.10 0.09 0.44 -0.51 4.01 3.92 2j4mA5 GLY 36 HA3 -0.16 -0.03 0.14 -0.51 4.01 3.45 2j4mA5 GLN 37 H -0.12 0.14 -0.25 -0.55 8.47 7.69 2j4mA5 GLN 37 HA -0.16 0.06 0.69 -0.75 4.36 4.19 2j4mA5 GLN 37 HB2 -0.00 0.06 -0.03 -0.04 2.15 2.14 2j4mA5 GLN 37 HB3 0.02 0.00 0.03 -0.04 2.02 2.03 2j4mA5 GLN 37 HG2 -0.05 0.08 -0.85 -0.04 2.40 1.54 2j4mA5 GLN 37 HG3 -0.01 -0.06 -0.11 -0.04 2.39 2.16 2j4mA5 GLN 37 HE21 0.01 -0.02 0.06 -0.04 6.97 6.98 2j4mA5 GLN 37 HE22 -0.02 -0.05 0.07 -0.04 7.69 7.66 2j4mA5 TRP 38 H 0.03 0.11 0.13 -0.55 7.97 7.70 2j4mA5 TRP 38 HA 0.11 0.14 0.57 -0.75 4.62 4.70 2j4mA5 TRP 38 HB2 0.19 -0.00 0.13 -0.04 3.23 3.51 2j4mA5 TRP 38 HB3 0.40 -0.02 0.00 -0.04 3.23 3.58 2j4mA5 TRP 38 HD1 0.07 0.02 0.01 -0.04 7.22 7.28 2j4mA5 TRP 38 HE1 0.01 0.02 -0.03 -0.04 10.20 10.16 2j4mA5 TRP 38 HE3 0.10 0.28 -0.14 -0.04 7.59 7.79 2j4mA5 TRP 38 HZ2 0.01 0.02 -0.06 -0.04 7.44 7.37 2j4mA5 TRP 38 HZ3 0.08 -0.09 -0.25 -0.04 7.13 6.83 2j4mA5 TRP 38 HH2 0.05 0.02 -0.09 -0.04 7.19 7.13 2j4mA5 CYS 39 H 0.54 0.38 0.39 -0.55 8.50 9.25 2j4mA5 CYS 39 HA 0.26 0.18 0.42 -0.75 4.58 4.69 2j4mA5 CYS 39 HB2 0.01 -0.21 -0.43 -0.04 2.97 2.30 2j4mA5 CYS 39 HB3 0.10 0.38 -0.29 -0.04 2.97 3.12 2j4mA5 GLY 40 H -0.22 0.18 0.10 -0.55 8.43 7.94 2j4mA5 GLY 40 HA2 -1.21 -0.05 0.33 -0.51 4.01 2.57 2j4mA5 GLY 40 HA3 -0.47 0.26 0.94 -0.51 4.01 4.23 2j4mA5 ILE 41 H -0.21 0.50 0.07 -0.55 8.25 8.05 2j4mA5 ILE 41 HA -0.12 0.10 0.69 -0.75 4.18 4.10 2j4mA5 ILE 41 HB 0.01 -0.01 0.10 -0.04 1.89 1.94 2j4mA5 ILE 41 HG12 0.12 0.14 -0.15 -0.04 1.49 1.56 2j4mA5 ILE 41 HG13 0.04 0.00 -0.14 -0.04 1.21 1.07 2j4mA5 ILE 41 HG23 0.02 0.00 -0.05 -0.04 0.93 0.86 2j4mA5 ILE 41 HD13 0.08 0.01 -0.49 -0.04 0.88 0.44 2j4mA5 ASP 42 H -0.22 0.28 0.07 -0.55 8.40 7.98 2j4mA5 ASP 42 HA -0.11 0.25 0.88 -0.75 4.63 4.90 2j4mA5 ASP 42 HB2 -0.46 -0.07 -0.08 -0.04 2.71 2.06 2j4mA5 ASP 42 HB3 -0.06 -0.05 0.03 -0.04 2.70 2.59 2j4mA5 TYR 43 H -0.52 0.35 -0.05 -0.55 8.29 7.51 2j4mA5 TYR 43 HA -0.05 0.03 0.27 -0.75 4.56 4.05 2j4mA5 TYR 43 HB2 -0.07 0.04 -0.06 -0.04 3.06 2.94 2j4mA5 TYR 43 HB3 -0.05 -0.02 -0.00 -0.04 2.98 2.88 2j4mA5 TYR 43 HD2 -0.08 -0.11 -0.18 -0.04 7.15 6.74 2j4mA5 TYR 43 HE2 0.06 0.10 0.01 -0.04 6.85 6.99 2j4mA5 SER 44 H 0.06 0.00 -0.80 -0.55 8.46 7.17 2j4mA5 SER 44 HA 0.11 0.17 0.81 -0.75 4.49 4.82 2j4mA5 SER 44 HB2 0.03 -0.05 0.02 -0.04 3.95 3.91 2j4mA5 SER 44 HB3 0.04 0.09 0.20 -0.04 3.93 4.22 2j4mA5 TYR 45 H 0.32 0.32 -0.31 -0.55 8.29 8.08 2j4mA5 TYR 45 HA -0.03 0.38 0.30 -0.75 4.56 4.46 2j4mA5 TYR 45 HB2 -0.10 -0.19 -0.10 -0.04 3.06 2.63 2j4mA5 TYR 45 HB3 -0.09 0.13 0.04 -0.04 2.98 3.02 2j4mA5 TYR 45 HD2 -0.04 -0.11 -0.20 -0.04 7.15 6.76 2j4mA5 TYR 45 HE2 -0.02 0.09 -0.23 -0.04 6.85 6.65 2j4mA5 GLY 46 H 0.06 0.13 -0.98 -0.55 8.43 7.09 2j4mA5 GLY 46 HA2 -0.18 0.14 0.44 -0.51 4.01 3.90 2j4mA5 GLY 46 HA3 -0.05 0.05 0.17 -0.51 4.01 3.68 2j4mA5 GLN 47 H 0.04 0.06 -0.07 -0.55 8.47 7.95 2j4mA5 GLN 47 HA 0.00 0.30 0.81 -0.75 4.36 4.72 2j4mA5 GLN 47 HB2 0.23 -0.07 -0.13 -0.04 2.15 2.14 2j4mA5 GLN 47 HB3 0.09 0.07 -0.01 -0.04 2.02 2.12 2j4mA5 GLN 47 HG2 0.23 0.16 -0.03 -0.04 2.40 2.72 2j4mA5 GLN 47 HG3 0.31 -0.02 -0.07 -0.04 2.39 2.56 2j4mA5 GLN 47 HE21 0.08 -0.02 -0.01 -0.04 6.97 6.98 2j4mA5 GLN 47 HE22 0.05 0.03 0.01 -0.04 7.69 7.74 2j4mA5 ASN 48 H 0.04 0.16 0.09 -0.55 8.53 8.27 2j4mA5 ASN 48 HA 0.00 0.07 0.37 -0.75 4.76 4.44 2j4mA5 ASN 48 HB2 0.02 -0.01 0.12 -0.04 2.88 2.97 2j4mA5 ASN 48 HB3 0.01 0.04 0.02 -0.04 2.79 2.82 2j4mA5 ASN 48 HD21 0.00 -0.03 -0.07 -0.04 7.03 6.88 2j4mA5 ASN 48 HD22 0.00 0.07 -0.04 -0.04 7.74 7.73 2j4mA5 GLN 49 H 0.00 0.19 0.12 -0.55 8.47 8.24 2j4mA5 GLN 49 HA 0.00 0.05 0.60 -0.75 4.36 4.26 2j4mA5 GLN 49 HB2 -0.00 0.03 0.13 -0.04 2.15 2.27 2j4mA5 GLN 49 HB3 -0.00 -0.07 0.22 -0.04 2.02 2.12 2j4mA5 GLN 49 HG2 -0.00 0.09 0.21 -0.04 2.40 2.65 2j4mA5 GLN 49 HG3 -0.00 -0.16 0.28 -0.04 2.39 2.47 2j4mA5 GLN 49 HE21 -0.00 -0.26 0.00 -0.04 6.97 6.67 2j4mA5 GLN 49 HE22 -0.00 0.03 -0.08 -0.04 7.69 7.60 2j4mA5 GLY 50 H 0.00 0.16 -0.80 -0.55 8.43 7.25 2j4mA5 GLY 50 HA2 0.00 0.05 0.28 -0.51 4.01 3.83 2j4mA5 GLY 50 HA3 -0.00 0.26 0.67 -0.51 4.01 4.42 2j4mA5 ASN 51 H -0.00 0.02 -0.57 -0.55 8.53 7.44 2j4mA5 ASN 51 HA -0.01 -0.07 0.27 -0.75 4.76 4.20 2j4mA5 ASN 51 HB2 -0.00 0.00 -0.40 -0.04 2.88 2.44 2j4mA5 ASN 51 HB3 -0.01 0.14 0.28 -0.04 2.79 3.16 2j4mA5 ASN 51 HD21 -0.01 0.00 -0.08 -0.04 7.03 6.90 2j4mA5 ASN 51 HD22 -0.01 -0.02 -0.06 -0.04 7.74 7.60 2j4mA5 GLU 52 H 0.00 0.01 -0.07 -0.55 8.60 7.98 2j4mA5 GLU 52 HA -0.00 0.19 0.43 -0.75 4.29 4.15 2j4mA5 GLU 52 HB2 0.01 -0.04 0.07 -0.04 2.09 2.08 2j4mA5 GLU 52 HB3 0.00 0.04 0.03 -0.04 1.99 2.02 2j4mA5 GLU 52 HG2 0.00 0.09 -0.13 -0.04 2.34 2.26 2j4mA5 GLU 52 HG3 0.01 0.00 -0.01 -0.04 2.34 2.30 2j4mA5 SER 53 H -0.01 0.01 0.00 -0.55 8.46 7.92 2j4mA5 SER 53 HA -0.04 0.23 0.47 -0.75 4.49 4.40 2j4mA5 SER 53 HB2 -0.04 0.09 -0.28 -0.04 3.95 3.68 2j4mA5 SER 53 HB3 -0.04 -0.03 -0.04 -0.04 3.93 3.78 2j4mA5 CYS 54 H -0.09 0.34 0.18 -0.55 8.50 8.38 2j4mA5 CYS 54 HA -0.06 -0.11 0.70 -0.75 4.58 4.35 2j4mA5 CYS 54 HB2 -0.05 0.03 -0.08 -0.04 2.97 2.83 2j4mA5 CYS 54 HB3 -0.04 0.02 -0.09 -0.04 2.97 2.81 2j4mA5 THR 55 H -0.15 0.26 -0.21 -0.55 8.28 7.63 2j4mA5 THR 55 HA -0.16 0.11 0.75 -0.75 4.39 4.35 2j4mA5 THR 55 HB -0.66 -0.28 0.11 -0.04 4.32 3.45 2j4mA5 THR 55 HG23 -2.00 -0.04 0.01 -0.04 1.22 -0.85 2j4mA5 GLY 56 H 0.13 0.16 0.19 -0.55 8.43 8.36 2j4mA5 GLY 56 HA2 0.57 0.43 0.74 -0.51 4.01 5.24 2j4mA5 GLY 56 HA3 0.89 -0.11 0.39 -0.51 4.01 4.68 2j4mA5 ASN 57 H 0.02 0.09 -0.11 -0.55 8.53 7.99 2j4mA5 ASN 57 HA 0.04 0.17 0.40 -0.75 4.76 4.61 2j4mA5 ASN 57 HB2 -0.05 0.05 0.13 -0.04 2.88 2.97 2j4mA5 ASN 57 HB3 -0.06 -0.02 0.00 -0.04 2.79 2.67 2j4mA5 ASN 57 HD21 -0.23 0.28 0.22 -0.04 7.03 7.26 2j4mA5 ASN 57 HD22 -0.76 -0.06 0.12 -0.04 7.74 6.99 2j4mA5 GLY 58 H 0.14 -0.12 -0.56 -0.55 8.43 7.35 2j4mA5 GLY 58 HA2 0.06 0.01 0.27 -0.51 4.01 3.84 2j4mA5 GLY 58 HA3 0.02 0.27 0.79 -0.51 4.01 4.59 2j4mA5 SER 59 H 0.07 0.27 -0.32 -0.55 8.46 7.93 2j4mA5 SER 59 HA -0.20 0.14 0.55 -0.75 4.49 4.22 2j4mA5 SER 59 HB2 -1.72 0.06 -0.02 -0.04 3.95 2.23 2j4mA5 SER 59 HB3 -0.38 0.10 0.04 -0.04 3.93 3.66 2j4mA5 TYR 60 H 0.23 -0.01 0.24 -0.55 8.29 8.19 2j4mA5 TYR 60 HA 0.12 0.19 0.92 -0.75 4.56 5.04 2j4mA5 TYR 60 HB2 0.26 0.20 0.03 -0.04 3.06 3.51 2j4mA5 TYR 60 HB3 0.17 -0.07 0.09 -0.04 2.98 3.13 2j4mA5 TYR 60 HD2 0.29 -0.07 0.05 -0.04 7.15 7.37 2j4mA5 TYR 60 HE2 -0.60 -0.06 -0.05 -0.04 6.85 6.10 2j4mA5 PRO 61 HA 0.13 0.01 0.31 -0.51 4.44 4.38 2j4mA5 PRO 61 HB2 0.10 0.12 -0.10 -0.04 2.28 2.36 2j4mA5 PRO 61 HB3 0.09 0.01 0.09 -0.04 2.02 2.17 2j4mA5 PRO 61 HG2 0.16 0.00 -0.07 -0.04 2.03 2.08 2j4mA5 PRO 61 HG3 0.10 0.05 0.03 -0.04 2.03 2.17 2j4mA5 PRO 61 HD2 0.27 0.08 0.20 -0.04 3.68 4.20 2j4mA5 PRO 61 HD3 0.15 0.14 0.14 -0.04 3.65 4.04 2j4mA5 CYS 62 H 0.08 0.08 0.12 -0.55 8.50 8.23 2j4mA5 CYS 62 HA 0.10 0.08 0.76 -0.75 4.58 4.77 2j4mA5 CYS 62 HB2 0.02 0.01 -0.00 -0.04 2.97 2.97 2j4mA5 CYS 62 HB3 0.00 -0.12 -0.04 -0.04 2.97 2.77 2j4mA5 CYS 63 H 0.05 0.80 0.33 -0.55 8.50 9.12 2j4mA5 CYS 63 HA 0.03 0.12 0.40 -0.75 4.58 4.38 2j4mA5 CYS 63 HB2 0.01 -0.04 0.15 -0.04 2.97 3.06 2j4mA5 CYS 63 HB3 0.02 -0.05 -0.07 -0.04 2.97 2.83 2j4mA5 ASN 64 H -0.00 0.05 0.18 -0.55 8.53 8.20 2j4mA5 ASN 64 HA -0.01 -0.02 0.24 -0.75 4.76 4.22 2j4mA5 ASN 64 HB2 -0.01 -0.05 0.19 -0.04 2.88 2.97 2j4mA5 ASN 64 HB3 -0.00 0.27 0.30 -0.04 2.79 3.32 2j4mA5 ASN 64 HD21 -0.02 -0.14 -0.09 -0.04 7.03 6.74 2j4mA5 ASN 64 HD22 -0.01 0.60 0.18 -0.04 7.74 8.47 2j4mA5 THR 65 H -0.01 0.02 0.11 -0.55 8.28 7.85 2j4mA5 THR 65 HA -0.01 0.27 0.92 -0.75 4.39 4.82 2j4mA5 THR 65 HB -0.00 0.12 -0.14 -0.04 4.32 4.25 2j4mA5 THR 65 HG23 0.01 -0.00 -0.09 -0.04 1.22 1.09 2j4mA5 CYS 66 H -0.01 0.25 0.10 -0.55 8.50 8.30 2j4mA5 CYS 66 HA -0.03 0.13 0.57 -0.75 4.58 4.50 2j4mA5 CYS 66 HB2 -0.01 0.01 -0.03 -0.04 2.97 2.89 2j4mA5 CYS 66 HB3 -0.01 0.02 0.07 -0.04 2.97 3.01 2j4mA5 GLN 67 H 0.00 -0.04 -0.49 -0.55 8.47 7.39 2j4mA5 GLN 67 HA 0.02 0.16 0.53 -0.75 4.36 4.31 2j4mA5 GLN 67 HB2 0.02 0.05 0.03 -0.04 2.15 2.21 2j4mA5 GLN 67 HB3 0.02 -0.06 0.09 -0.04 2.02 2.04 2j4mA5 GLN 67 HG2 0.05 0.02 -0.25 -0.04 2.40 2.18 2j4mA5 GLN 67 HG3 0.04 0.05 -0.03 -0.04 2.39 2.41 2j4mA5 GLN 67 HE21 0.07 0.04 0.04 -0.04 6.97 7.07 2j4mA5 GLN 67 HE22 0.06 0.04 0.01 -0.04 7.69 7.76 2j4mA5 ALA 68 H 0.01 0.38 0.13 -0.55 8.40 8.37 2j4mA5 ALA 68 HA 0.01 0.17 0.61 -0.75 4.34 4.38 2j4mA5 ALA 68 HB3 -0.05 -0.02 0.10 -0.04 1.41 1.40 2j4mA5 THR 69 H 0.11 0.20 0.24 -0.55 8.28 8.29 2j4mA5 THR 69 HA 0.11 0.04 0.38 -0.75 4.39 4.17 2j4mA5 THR 69 HB 0.16 -0.01 0.12 -0.04 4.32 4.55 2j4mA5 THR 69 HG23 0.31 0.03 0.16 -0.04 1.22 1.68 2j4mA5 TYR 70 H 0.05 0.50 -0.21 -0.55 8.29 8.08 2j4mA5 TYR 70 HA 0.05 0.14 0.67 -0.75 4.56 4.67 2j4mA5 TYR 70 HB2 -0.05 0.04 0.03 -0.04 3.06 3.03 2j4mA5 TYR 70 HB3 0.01 -0.02 -0.35 -0.04 2.98 2.57 2j4mA5 TYR 70 HD2 0.01 0.03 -0.45 -0.04 7.15 6.70 2j4mA5 TYR 70 HE2 -0.48 -0.03 -0.23 -0.04 6.85 6.08 2j4mA5 THR 71 H 0.22 0.24 0.17 -0.55 8.28 8.36 2j4mA5 THR 71 HA 0.28 0.10 1.15 -0.75 4.39 5.17 2j4mA5 THR 71 HB 0.06 -0.00 0.10 -0.04 4.32 4.44 2j4mA5 THR 71 HG23 0.02 -0.00 -0.21 -0.04 1.22 0.98 2j4mA5 ASP 72 H 0.60 0.61 0.28 -0.55 8.40 9.34 2j4mA5 ASP 72 HA 0.11 0.28 0.93 -0.75 4.63 5.20 2j4mA5 ASP 72 HB2 0.14 0.06 -0.09 -0.04 2.71 2.78 2j4mA5 ASP 72 HB3 0.27 -0.15 0.07 -0.04 2.70 2.85 2j4mA5 GLY 73 H 0.06 0.21 0.13 -0.55 8.43 8.28 2j4mA5 GLY 73 HA2 -0.02 0.07 0.35 -0.51 4.01 3.90 2j4mA5 GLY 73 HA3 -0.13 0.15 0.47 -0.51 4.01 3.99 2j4mA5 ASP 74 H 0.34 0.01 -0.66 -0.55 8.40 7.54 2j4mA5 ASP 74 HA -0.05 0.28 0.94 -0.75 4.63 5.04 2j4mA5 ASP 74 HB2 0.65 -0.03 -0.03 -0.04 2.71 3.26 2j4mA5 ASP 74 HB3 0.69 -0.08 0.10 -0.04 2.70 3.37 2j4mA5 GLY 75 H 0.11 0.40 -0.07 -0.55 8.43 8.33 2j4mA5 GLY 75 HA2 -0.21 0.15 0.99 -0.51 4.01 4.43 2j4mA5 GLY 75 HA3 -0.08 0.04 0.30 -0.51 4.01 3.76 2j4mA5 ASP 76 H -0.32 0.11 0.19 -0.55 8.40 7.83 2j4mA5 ASP 76 HA -0.12 0.16 0.87 -0.75 4.63 4.78 2j4mA5 ASP 76 HB2 -0.19 -0.05 0.03 -0.04 2.71 2.46 2j4mA5 ASP 76 HB3 -0.10 0.09 0.14 -0.04 2.70 2.79 2j4mA5 TRP 77 H -0.17 0.41 0.34 -0.55 7.97 8.00 2j4mA5 TRP 77 HA -0.19 -0.11 0.77 -0.75 4.62 4.34 2j4mA5 TRP 77 HB2 -2.51 0.03 -0.07 -0.04 3.23 0.64 2j4mA5 TRP 77 HB3 -0.56 0.22 0.07 -0.04 3.23 2.91 2j4mA5 TRP 77 HD1 -0.31 -0.02 -0.19 -0.04 7.22 6.66 2j4mA5 TRP 77 HE1 0.06 -0.24 -0.20 -0.04 10.20 9.78 2j4mA5 TRP 77 HE3 -0.02 0.30 -0.74 -0.04 7.59 7.08 2j4mA5 TRP 77 HZ2 0.22 -0.07 -0.13 -0.04 7.44 7.41 2j4mA5 TRP 77 HZ3 0.42 0.09 -0.14 -0.04 7.13 7.46 2j4mA5 TRP 77 HH2 0.33 -0.15 0.02 -0.04 7.19 7.35 2j4mA5 ALA 78 H 0.22 0.61 0.21 -0.55 8.40 8.89 2j4mA5 ALA 78 HA 0.25 0.01 0.82 -0.75 4.34 4.68 2j4mA5 ALA 78 HB3 0.09 -0.00 -0.03 -0.04 1.41 1.43 2j4mA5 PHE 79 H 0.32 0.16 0.15 -0.55 8.34 8.41 2j4mA5 PHE 79 HA -0.04 0.27 0.94 -0.75 4.62 5.03 2j4mA5 PHE 79 HB2 -0.13 0.01 0.01 -0.04 3.15 3.00 2j4mA5 PHE 79 HB3 -0.04 -0.01 0.19 -0.04 3.06 3.16 2j4mA5 PHE 79 HD2 -0.44 0.07 -0.15 -0.04 7.28 6.73 2j4mA5 PHE 79 HE2 -0.34 0.05 -0.34 -0.04 7.38 6.70 2j4mA5 PHE 79 HZ -0.25 0.07 -0.11 -0.04 7.32 7.00 2j4mA5 GLU 80 H -0.14 0.54 0.29 -0.55 8.60 8.75 2j4mA5 GLU 80 HA -0.33 0.12 0.83 -0.75 4.29 4.15 2j4mA5 GLU 80 HB2 -0.07 0.04 -0.08 -0.04 2.09 1.93 2j4mA5 GLU 80 HB3 -0.04 -0.02 -0.08 -0.04 1.99 1.81 2j4mA5 GLU 80 HG2 -0.04 0.10 -0.07 -0.04 2.34 2.29 2j4mA5 GLU 80 HG3 -0.08 0.07 -0.33 -0.04 2.34 1.96 2j4mA5 ASN 81 H -0.24 0.18 0.15 -0.55 8.53 8.08 2j4mA5 ASN 81 HA -0.14 0.04 0.33 -0.75 4.76 4.24 2j4mA5 ASN 81 HB2 -0.08 0.08 -0.47 -0.04 2.88 2.36 2j4mA5 ASN 81 HB3 -0.07 0.04 0.17 -0.04 2.79 2.88 2j4mA5 ASN 81 HD21 -0.07 -0.07 -0.04 -0.04 7.03 6.81 2j4mA5 ASN 81 HD22 -0.04 0.01 0.01 -0.04 7.74 7.68 2j4mA5 GLY 82 H -0.67 -0.04 -0.54 -0.55 8.43 6.64 2j4mA5 GLY 82 HA2 -0.15 0.12 0.46 -0.51 4.01 3.93 2j4mA5 GLY 82 HA3 -0.53 -0.02 0.18 -0.51 4.01 3.14 2j4mA5 ASN 83 H -0.35 0.22 -0.18 -0.55 8.53 7.67 2j4mA5 ASN 83 HA 0.01 0.11 0.64 -0.75 4.76 4.76 2j4mA5 ASN 83 HB2 0.05 0.04 -0.15 -0.04 2.88 2.78 2j4mA5 ASN 83 HB3 0.10 -0.02 0.01 -0.04 2.79 2.83 2j4mA5 ASN 83 HD21 0.01 -0.02 -0.08 -0.04 7.03 6.90 2j4mA5 ASN 83 HD22 0.04 -0.06 0.03 -0.04 7.74 7.71 2j4mA5 TRP 84 H 0.12 0.17 0.07 -0.55 7.97 7.78 2j4mA5 TRP 84 HA 0.17 0.09 0.57 -0.75 4.62 4.69 2j4mA5 TRP 84 HB2 -0.23 -0.00 0.19 -0.04 3.23 3.14 2j4mA5 TRP 84 HB3 -0.44 0.02 0.07 -0.04 3.23 2.84 2j4mA5 TRP 84 HD1 -0.05 0.02 0.01 -0.04 7.22 7.16 2j4mA5 TRP 84 HE1 -0.14 0.01 -0.04 -0.04 10.20 9.99 2j4mA5 TRP 84 HE3 0.30 0.12 -0.16 -0.04 7.59 7.80 2j4mA5 TRP 84 HZ2 -0.26 0.01 -0.06 -0.04 7.44 7.09 2j4mA5 TRP 84 HZ3 0.22 -0.06 -0.18 -0.04 7.13 7.08 2j4mA5 TRP 84 HH2 -0.16 0.01 -0.08 -0.04 7.19 6.92 2j4mA5 CYS 85 H 0.28 0.37 0.41 -0.55 8.50 9.01 2j4mA5 CYS 85 HA 0.34 0.33 0.64 -0.75 4.58 5.13 2j4mA5 CYS 85 HB2 0.15 -0.21 -0.21 -0.04 2.97 2.67 2j4mA5 CYS 85 HB3 0.14 0.01 -0.25 -0.04 2.97 2.83 2j4mA5 GLY 86 H 0.26 0.42 0.31 -0.55 8.43 8.87 2j4mA5 GLY 86 HA2 -0.41 -0.02 0.08 -0.51 4.01 3.15 2j4mA5 GLY 86 HA3 0.03 0.18 1.01 -0.51 4.01 4.72 2j4mA5 ILE 87 H -0.48 0.45 0.01 -0.55 8.25 7.68 2j4mA5 ILE 87 HA -0.08 0.09 0.63 -0.75 4.18 4.06 2j4mA5 ILE 87 HB -0.24 -0.08 -0.09 -0.04 1.89 1.44 2j4mA5 ILE 87 HG12 -0.07 0.01 -0.28 -0.04 1.49 1.10 2j4mA5 ILE 87 HG13 -0.05 0.15 0.01 -0.04 1.21 1.28 2j4mA5 ILE 87 HG23 -0.09 0.01 -0.22 -0.04 0.93 0.59 2j4mA5 ILE 87 HD13 -0.03 -0.04 -0.52 -0.04 0.88 0.24 2j4mA5 LYS 88 H -0.05 0.13 0.12 -0.55 8.42 8.06 2j4mA5 LYS 88 HA -0.06 -0.04 0.58 -0.75 4.32 4.05 2j4mA5 LYS 88 HB2 -0.02 -0.01 -0.05 -0.04 1.87 1.74 2j4mA5 LYS 88 HB3 -0.02 0.10 0.09 -0.04 1.79 1.92 2j4mA5 LYS 88 HG2 -0.03 -0.17 0.10 -0.04 1.46 1.32 2j4mA5 LYS 88 HG3 -0.02 0.09 -0.04 -0.04 1.46 1.45 2j4mA5 LYS 88 HD2 -0.02 0.07 -0.08 -0.04 1.69 1.62 2j4mA5 LYS 88 HD3 -0.02 -0.04 -0.10 -0.04 1.68 1.48 2j4mA5 LYS 88 HE2 -0.00 0.07 -0.13 -0.04 2.99 2.89 2j4mA5 LYS 88 HE3 -0.00 0.03 -0.27 -0.04 2.99 2.70 2j4mA5 ASN 89 H -0.03 0.51 0.28 -0.55 8.53 8.74 2j4mA5 ASN 89 HA -0.00 0.10 0.22 -0.75 4.76 4.33 2j4mA5 ASN 89 HB2 0.03 0.06 0.03 -0.04 2.88 2.96 2j4mA5 ASN 89 HB3 0.00 0.04 0.01 -0.04 2.79 2.80 2j4mA5 ASN 89 HD21 -0.01 0.82 0.28 -0.04 7.03 8.08 2j4mA5 ASN 89 HD22 -0.00 -0.26 0.16 -0.04 7.74 7.60 2j4mA5 SER 90 H -0.01 0.06 -0.30 -0.55 8.46 7.65 2j4mA5 SER 90 HA -0.00 -0.07 0.35 -0.75 4.49 4.01 2j4mA5 SER 90 HB2 -0.01 0.09 0.08 -0.04 3.95 4.07 2j4mA5 SER 90 HB3 -0.01 -0.06 -0.09 -0.04 3.93 3.73 2j4mA5 CYS 91 H -0.02 0.50 -0.80 -0.55 8.50 7.63 2j4mA5 CYS 91 HA -0.01 0.11 0.58 -0.75 4.58 4.50 2j4mA5 CYS 91 HB2 -0.03 -0.17 0.07 -0.04 2.97 2.81 2j4mA5 CYS 91 HB3 -0.04 0.01 0.11 -0.04 2.97 3.01 2j4mA5 LYS 92 H -0.00 0.20 -0.60 -0.55 8.42 7.46 2j4mA5 LYS 92 HA 0.01 0.18 0.90 -0.75 4.32 4.65 2j4mA5 LYS 92 HB2 0.00 -0.06 0.02 -0.04 1.87 1.80 2j4mA5 LYS 92 HB3 0.01 -0.08 0.01 -0.04 1.79 1.69 2j4mA5 LYS 92 HG2 0.05 -0.27 0.00 -0.04 1.46 1.20 2j4mA5 LYS 92 HG3 0.01 0.29 -0.10 -0.04 1.46 1.62 2j4mA5 LYS 92 HD2 0.04 -0.18 -0.20 -0.04 1.69 1.30 2j4mA5 LYS 92 HD3 0.03 -0.19 -0.22 -0.04 1.68 1.26 2j4mA5 LYS 92 HE2 0.01 -0.22 -0.66 -0.04 2.99 2.07 2j4mA5 LYS 92 HE3 0.00 0.15 -0.31 -0.04 2.99 2.79 2j4mA5 GLN 93 H -0.00 0.05 0.02 -0.55 8.47 7.98 2j4mA5 GLN 93 HA -0.00 0.28 0.85 -0.75 4.36 4.73 2j4mA5 GLN 93 HB2 -0.01 -0.04 0.19 -0.04 2.15 2.25 2j4mA5 GLN 93 HB3 -0.01 0.12 -0.05 -0.04 2.02 2.03 2j4mA5 GLN 93 HG2 -0.01 0.07 0.08 -0.04 2.40 2.49 2j4mA5 GLN 93 HG3 -0.01 -0.21 0.06 -0.04 2.39 2.18 2j4mA5 GLN 93 HE21 -0.03 0.08 -0.25 -0.04 6.97 6.73 2j4mA5 GLN 93 HE22 -0.02 -0.14 -0.09 -0.04 7.69 7.41 2j4mA5 GLN 94 H -0.01 -0.01 0.12 -0.55 8.47 8.02 2j4mA5 GLN 94 HA -0.00 0.17 0.61 -0.75 4.36 4.38 2j4mA5 GLN 94 HB2 -0.00 -0.03 0.02 -0.04 2.15 2.10 2j4mA5 GLN 94 HB3 -0.00 -0.00 0.01 -0.04 2.02 1.98 2j4mA5 GLN 94 HG2 -0.00 0.15 0.22 -0.04 2.40 2.72 2j4mA5 GLN 94 HG3 -0.00 -0.03 -0.37 -0.04 2.39 1.95 2j4mA5 GLN 94 HE21 -0.00 0.01 0.03 -0.04 6.97 6.97 2j4mA5 GLN 94 HE22 0.00 -0.02 -0.00 -0.04 7.69 7.62 2j4mA5 PRO 95 HA -0.00 0.12 0.30 -0.51 4.44 4.34 2j4mA5 PRO 95 HB2 -0.01 -0.06 -0.06 -0.04 2.28 2.11 2j4mA5 PRO 95 HB3 -0.01 0.10 0.09 -0.04 2.02 2.16 2j4mA5 PRO 95 HG2 -0.01 -0.05 0.09 -0.04 2.03 2.01 2j4mA5 PRO 95 HG3 -0.01 0.13 0.08 -0.04 2.03 2.19 2j4mA5 PRO 95 HD2 -0.01 -0.03 0.26 -0.04 3.68 3.86 2j4mA5 PRO 95 HD3 -0.00 0.21 0.15 -0.04 3.65 3.96 2j4mA5 GLN 96 H -0.01 -0.10 -0.61 -0.55 8.47 7.21 2j4mA5 GLN 96 HA -0.00 -0.14 0.28 -0.75 4.36 3.74 2j4mA5 GLN 96 HB2 -0.00 -0.13 0.13 -0.04 2.15 2.11 2j4mA5 GLN 96 HB3 -0.00 0.10 0.00 -0.04 2.02 2.08 2j4mA5 GLN 96 HG2 -0.00 0.07 -0.43 -0.04 2.40 2.00 2j4mA5 GLN 96 HG3 -0.00 0.09 0.06 -0.04 2.39 2.50 2j4mA5 GLN 96 HE21 -0.00 -0.07 -0.01 -0.04 6.97 6.84 2j4mA5 GLN 96 HE22 -0.00 0.15 0.01 -0.04 7.69 7.81 2j4mA5 ASN 97 H -0.01 -0.05 -0.67 -0.55 8.53 7.25 2j4mA5 ASN 97 HA -0.01 -0.01 0.26 -0.75 4.76 4.25 2j4mA5 ASN 97 HB2 -0.00 -0.13 -0.25 -0.04 2.88 2.45 2j4mA5 ASN 97 HB3 -0.00 0.11 0.28 -0.04 2.79 3.14 2j4mA5 ASN 97 HD21 -0.01 -0.04 -0.03 -0.04 7.03 6.90 2j4mA5 ASN 97 HD22 -0.01 0.02 -0.03 -0.04 7.74 7.69 2j4mA5 ASN 98 H -0.00 0.61 0.30 -0.55 8.53 8.89 2j4mA5 ASN 98 HA -0.00 0.00 0.59 -0.75 4.76 4.60 2j4mA5 ASN 98 HB2 -0.00 0.02 0.17 -0.04 2.88 3.03 2j4mA5 ASN 98 HB3 -0.00 0.07 -0.04 -0.04 2.79 2.77 2j4mA5 ASN 98 HD21 -0.00 -0.10 -0.00 -0.04 7.03 6.88 2j4mA5 ASN 98 HD22 -0.00 -0.01 -0.01 -0.04 7.74 7.68 2j4mA5 ASN 99 H -0.00 0.11 0.21 -0.55 8.53 8.30 2j4mA5 ASN 99 HA -0.00 0.18 0.81 -0.75 4.76 4.99 2j4mA5 ASN 99 HB2 -0.00 0.00 0.12 -0.04 2.88 2.96 2j4mA5 ASN 99 HB3 -0.00 -0.03 -0.02 -0.04 2.79 2.70 2j4mA5 ASN 99 HD21 -0.00 -0.01 0.01 -0.04 7.03 6.99 2j4mA5 ASN 99 HD22 -0.00 -0.05 -0.01 -0.04 7.74 7.64 2j4mA5 GLN 100 H -0.00 0.12 0.05 -0.55 8.47 8.09 2j4mA5 GLN 100 HA -0.00 0.04 0.19 -0.75 4.36 3.83 2j4mA5 GLN 100 HB2 -0.00 -0.05 -0.22 -0.04 2.15 1.83 2j4mA5 GLN 100 HB3 -0.00 0.19 0.10 -0.04 2.02 2.27 2j4mA5 GLN 100 HG2 -0.00 -0.02 0.03 -0.04 2.40 2.37 2j4mA5 GLN 100 HG3 -0.00 -0.01 0.00 -0.04 2.39 2.34 2j4mA5 GLN 100 HE21 -0.00 -0.01 0.03 -0.04 6.97 6.94 2j4mA5 GLN 100 HE22 -0.00 -0.00 0.02 -0.04 7.69 7.66