============================================================================= 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 -6.452 6.348 0.398 -99.200 -91.000 TRP6 5 1.020 -7.179 8.230 1.608 -99.200 -91.000 TYR 11 0.840 -5.825 17.183 0.178 -99.200 -91.000 TYR 24 0.840 -10.117 14.819 9.521 -99.200 -91.000 TRP 31 1.040 -7.791 12.255 5.125 -99.200 -91.000 TRP6 31 1.020 -7.442 12.933 2.892 -99.200 -91.000 TRP 38 1.040 -4.863 16.959 5.800 -99.200 -91.000 TRP6 38 1.020 -4.218 15.701 7.691 -99.200 -91.000 TYR 43 0.840 -1.012 1.352 5.725 -99.200 -91.000 TYR 45 0.840 3.066 6.683 -2.877 -99.200 -91.000 TYR 60 0.840 -0.526 -9.183 8.904 -99.200 -91.000 TYR 70 0.840 2.002 -15.571 3.650 -99.200 -91.000 TRP 77 1.040 1.800 -11.540 2.588 -99.200 -91.000 TRP6 77 1.020 1.311 -9.794 4.093 -99.200 -91.000 PHE 79 1.000 6.796 -17.514 11.519 -99.200 -91.000 TRP 84 1.040 2.029 -15.508 10.081 -99.200 -91.000 TRP6 84 1.020 3.282 -16.813 8.566 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4nA6 ALA 1 HA 0.20 0.06 0.21 -0.75 4.34 4.05 2j4nA6 ALA 1 HB3 0.09 -0.04 0.11 -0.04 1.41 1.53 2j4nA6 MET 2 H 0.13 0.34 0.01 -0.55 8.47 8.40 2j4nA6 MET 2 HA 0.04 -0.09 0.56 -0.75 4.52 4.28 2j4nA6 MET 2 HB2 0.01 -0.04 0.09 -0.04 2.15 2.17 2j4nA6 MET 2 HB3 0.02 0.13 0.01 -0.04 2.03 2.15 2j4nA6 MET 2 HG2 0.04 0.06 0.01 -0.04 2.63 2.70 2j4nA6 MET 2 HG3 0.02 -0.02 0.07 -0.04 2.56 2.59 2j4nA6 MET 2 HE3 0.04 0.07 -0.24 -0.04 2.10 1.93 2j4nA6 ALA 3 H 0.15 0.05 0.06 -0.55 8.40 8.11 2j4nA6 ALA 3 HA 0.04 0.24 0.59 -0.75 4.34 4.45 2j4nA6 ALA 3 HB3 0.06 0.04 0.16 -0.04 1.41 1.63 2j4nA6 CYS 4 H -0.07 0.06 0.13 -0.55 8.50 8.07 2j4nA6 CYS 4 HA -0.17 0.16 0.59 -0.75 4.58 4.41 2j4nA6 CYS 4 HB2 -0.36 0.01 0.15 -0.04 2.97 2.72 2j4nA6 CYS 4 HB3 -0.39 -0.08 0.00 -0.04 2.97 2.46 2j4nA6 TRP 5 H -0.75 0.13 0.16 -0.55 7.97 6.96 2j4nA6 TRP 5 HA -0.07 0.25 0.70 -0.75 4.62 4.75 2j4nA6 TRP 5 HB2 -0.12 0.10 0.14 -0.04 3.23 3.30 2j4nA6 TRP 5 HB3 -0.11 0.06 0.08 -0.04 3.23 3.23 2j4nA6 TRP 5 HD1 -0.17 0.02 0.04 -0.04 7.22 7.07 2j4nA6 TRP 5 HE1 -0.32 0.26 -0.10 -0.04 10.20 10.00 2j4nA6 TRP 5 HE3 -0.26 0.01 -0.57 -0.04 7.59 6.73 2j4nA6 TRP 5 HZ2 -0.62 -0.00 0.26 -0.04 7.44 7.04 2j4nA6 TRP 5 HZ3 -0.95 -0.02 -0.26 -0.04 7.13 5.87 2j4nA6 TRP 5 HH2 -2.13 0.11 -0.25 -0.04 7.19 4.88 2j4nA6 ALA 6 H -0.88 -0.05 -0.10 -0.55 8.40 6.83 2j4nA6 ALA 6 HA -0.11 0.20 0.55 -0.75 4.34 4.23 2j4nA6 ALA 6 HB3 -0.86 0.02 -0.01 -0.04 1.41 0.52 2j4nA6 GLN 7 H -0.18 -0.03 -0.26 -0.55 8.47 7.46 2j4nA6 GLN 7 HA 0.04 -0.02 0.38 -0.75 4.36 4.01 2j4nA6 GLN 7 HB2 -0.01 0.05 -0.05 -0.04 2.15 2.10 2j4nA6 GLN 7 HB3 -0.07 -0.00 0.02 -0.04 2.02 1.93 2j4nA6 GLN 7 HG2 -0.08 -0.26 0.01 -0.04 2.40 2.02 2j4nA6 GLN 7 HG3 -0.04 -0.04 -0.14 -0.04 2.39 2.13 2j4nA6 GLN 7 HE21 -0.02 -0.09 -0.11 -0.04 6.97 6.71 2j4nA6 GLN 7 HE22 0.01 0.06 -0.10 -0.04 7.69 7.61 2j4nA6 SER 8 H 0.05 0.13 -0.81 -0.55 8.46 7.28 2j4nA6 SER 8 HA 0.05 0.06 0.27 -0.75 4.49 4.12 2j4nA6 SER 8 HB2 0.10 -0.00 0.06 -0.04 3.95 4.06 2j4nA6 SER 8 HB3 0.13 0.08 0.00 -0.04 3.93 4.10 2j4nA6 GLN 9 H 0.10 0.27 -0.50 -0.55 8.47 7.80 2j4nA6 GLN 9 HA 0.07 0.19 0.84 -0.75 4.36 4.70 2j4nA6 GLN 9 HB2 0.03 -0.01 0.05 -0.04 2.15 2.17 2j4nA6 GLN 9 HB3 0.07 -0.02 -0.02 -0.04 2.02 2.01 2j4nA6 GLN 9 HG2 0.15 0.07 0.11 -0.04 2.40 2.69 2j4nA6 GLN 9 HG3 0.07 -0.05 -0.11 -0.04 2.39 2.25 2j4nA6 GLN 9 HE21 -0.95 -0.04 -0.09 -0.04 6.97 5.85 2j4nA6 GLN 9 HE22 -0.66 0.03 -0.18 -0.04 7.69 6.83 2j4nA6 GLY 10 H 0.13 -0.04 -0.07 -0.55 8.43 7.90 2j4nA6 GLY 10 HA2 0.15 0.20 0.90 -0.51 4.01 4.75 2j4nA6 GLY 10 HA3 0.09 0.06 0.25 -0.51 4.01 3.90 2j4nA6 TYR 11 H 0.25 0.15 0.07 -0.55 8.29 8.20 2j4nA6 TYR 11 HA 0.00 0.21 0.88 -0.75 4.56 4.90 2j4nA6 TYR 11 HB2 0.14 0.01 -0.05 -0.04 3.06 3.11 2j4nA6 TYR 11 HB3 0.04 0.06 -0.05 -0.04 2.98 2.99 2j4nA6 TYR 11 HD2 0.13 -0.04 -0.37 -0.04 7.15 6.82 2j4nA6 TYR 11 HE2 0.09 -0.02 -0.09 -0.04 6.85 6.79 2j4nA6 ASN 12 H -0.08 0.20 0.10 -0.55 8.53 8.21 2j4nA6 ASN 12 HA -0.14 0.05 0.53 -0.75 4.76 4.45 2j4nA6 ASN 12 HB2 -0.12 0.07 -0.01 -0.04 2.88 2.78 2j4nA6 ASN 12 HB3 -0.14 0.01 0.14 -0.04 2.79 2.76 2j4nA6 ASN 12 HD21 -0.08 0.02 0.01 -0.04 7.03 6.94 2j4nA6 ASN 12 HD22 -0.06 0.04 0.02 -0.04 7.74 7.69 2j4nA6 CYS 13 H -0.38 0.14 0.15 -0.55 8.50 7.87 2j4nA6 CYS 13 HA -0.47 -0.00 0.63 -0.75 4.58 3.98 2j4nA6 CYS 13 HB2 -0.85 -0.10 0.11 -0.04 2.97 2.09 2j4nA6 CYS 13 HB3 -1.41 0.13 -0.12 -0.04 2.97 1.53 2j4nA6 CYS 14 H -0.30 0.35 0.20 -0.55 8.50 8.20 2j4nA6 CYS 14 HA -0.10 0.14 0.60 -0.75 4.58 4.47 2j4nA6 CYS 14 HB2 -0.14 0.14 -0.07 -0.04 2.97 2.86 2j4nA6 CYS 14 HB3 -0.03 -0.02 -0.26 -0.04 2.97 2.63 2j4nA6 ASN 15 H -0.02 0.20 0.08 -0.55 8.53 8.24 2j4nA6 ASN 15 HA 0.13 -0.01 0.39 -0.75 4.76 4.52 2j4nA6 ASN 15 HB2 0.04 0.04 0.09 -0.04 2.88 3.01 2j4nA6 ASN 15 HB3 0.03 0.00 0.14 -0.04 2.79 2.92 2j4nA6 ASN 15 HD21 0.05 0.00 -0.02 -0.04 7.03 7.01 2j4nA6 ASN 15 HD22 0.10 -0.02 0.02 -0.04 7.74 7.79 2j4nA6 ASN 16 H 0.13 0.13 0.23 -0.55 8.53 8.47 2j4nA6 ASN 16 HA 0.06 0.05 0.36 -0.75 4.76 4.48 2j4nA6 ASN 16 HB2 0.05 0.16 0.44 -0.04 2.88 3.48 2j4nA6 ASN 16 HB3 0.04 -0.06 0.14 -0.04 2.79 2.87 2j4nA6 ASN 16 HD21 0.03 -0.01 -0.07 -0.04 7.03 6.94 2j4nA6 ASN 16 HD22 0.03 0.13 0.05 -0.04 7.74 7.91 2j4nA6 PRO 17 HA 0.12 0.12 0.32 -0.51 4.44 4.49 2j4nA6 PRO 17 HB2 0.31 -0.04 -0.32 -0.04 2.28 2.19 2j4nA6 PRO 17 HB3 0.07 -0.03 0.09 -0.04 2.02 2.11 2j4nA6 PRO 17 HG2 0.24 -0.00 -0.08 -0.04 2.03 2.14 2j4nA6 PRO 17 HG3 0.23 0.24 -0.05 -0.04 2.03 2.41 2j4nA6 PRO 17 HD2 0.13 0.08 0.22 -0.04 3.68 4.07 2j4nA6 PRO 17 HD3 0.17 0.36 0.28 -0.04 3.65 4.42 2j4nA6 SER 18 H 0.10 0.11 -0.35 -0.55 8.46 7.77 2j4nA6 SER 18 HA -0.24 0.16 0.43 -0.75 4.49 4.09 2j4nA6 SER 18 HB2 -0.03 0.04 -0.02 -0.04 3.95 3.90 2j4nA6 SER 18 HB3 -0.14 0.04 0.15 -0.04 3.93 3.93 2j4nA6 SER 19 H 0.06 0.24 -0.70 -0.55 8.46 7.51 2j4nA6 SER 19 HA 0.02 0.18 0.59 -0.75 4.49 4.53 2j4nA6 SER 19 HB2 0.01 -0.03 -0.23 -0.04 3.95 3.66 2j4nA6 SER 19 HB3 0.03 0.03 0.04 -0.04 3.93 4.00 2j4nA6 THR 20 H 0.10 0.28 -0.21 -0.55 8.28 7.90 2j4nA6 THR 20 HA 0.08 0.14 0.78 -0.75 4.39 4.64 2j4nA6 THR 20 HB 0.10 0.01 0.08 -0.04 4.32 4.47 2j4nA6 THR 20 HG23 0.08 -0.02 -0.39 -0.04 1.22 0.85 2j4nA6 LYS 21 H 0.10 0.20 0.06 -0.55 8.42 8.23 2j4nA6 LYS 21 HA 0.10 0.07 0.37 -0.75 4.32 4.11 2j4nA6 LYS 21 HB2 0.08 0.05 0.09 -0.04 1.87 2.05 2j4nA6 LYS 21 HB3 0.12 -0.05 0.17 -0.04 1.79 1.99 2j4nA6 LYS 21 HG2 0.10 0.05 -0.09 -0.04 1.46 1.47 2j4nA6 LYS 21 HG3 0.08 0.01 -0.03 -0.04 1.46 1.48 2j4nA6 LYS 21 HD2 0.12 -0.04 -0.04 -0.04 1.69 1.68 2j4nA6 LYS 21 HD3 0.15 -0.05 -0.54 -0.04 1.68 1.19 2j4nA6 LYS 21 HE2 0.09 0.07 -0.13 -0.04 2.99 2.98 2j4nA6 LYS 21 HE3 0.07 0.01 -0.05 -0.04 2.99 2.98 2j4nA6 VAL 22 H 0.13 0.20 0.21 -0.55 8.24 8.22 2j4nA6 VAL 22 HA 0.21 0.24 0.73 -0.75 4.13 4.56 2j4nA6 VAL 22 HB 0.13 -0.01 0.24 -0.04 2.12 2.44 2j4nA6 VAL 22 HG13 0.19 -0.04 0.13 -0.04 0.97 1.21 2j4nA6 VAL 22 HG23 0.10 0.03 -0.08 -0.04 0.95 0.97 2j4nA6 GLU 23 H 0.36 0.28 0.34 -0.55 8.60 9.04 2j4nA6 GLU 23 HA 0.18 0.12 0.54 -0.75 4.29 4.37 2j4nA6 GLU 23 HB2 0.20 -0.01 0.11 -0.04 2.09 2.35 2j4nA6 GLU 23 HB3 0.18 0.00 0.07 -0.04 1.99 2.21 2j4nA6 GLU 23 HG2 0.33 0.01 0.13 -0.04 2.34 2.77 2j4nA6 GLU 23 HG3 0.67 0.03 0.08 -0.04 2.34 3.08 2j4nA6 TYR 24 H 0.48 0.27 -0.18 -0.55 8.29 8.31 2j4nA6 TYR 24 HA 0.26 0.18 0.86 -0.75 4.56 5.11 2j4nA6 TYR 24 HB2 0.67 0.00 -0.22 -0.04 3.06 3.47 2j4nA6 TYR 24 HB3 0.69 -0.06 -0.03 -0.04 2.98 3.53 2j4nA6 TYR 24 HD2 0.28 0.00 -0.22 -0.04 7.15 7.17 2j4nA6 TYR 24 HE2 0.06 -0.04 -0.07 -0.04 6.85 6.75 2j4nA6 THR 25 H -0.19 0.21 0.06 -0.55 8.28 7.81 2j4nA6 THR 25 HA 0.40 0.28 0.85 -0.75 4.39 5.16 2j4nA6 THR 25 HB 0.05 -0.02 0.09 -0.04 4.32 4.40 2j4nA6 THR 25 HG23 0.04 0.04 -0.04 -0.04 1.22 1.22 2j4nA6 ASP 26 H 0.40 0.21 0.17 -0.55 8.40 8.64 2j4nA6 ASP 26 HA 0.06 0.30 0.93 -0.75 4.63 5.17 2j4nA6 ASP 26 HB2 0.16 -0.04 0.22 -0.04 2.71 3.01 2j4nA6 ASP 26 HB3 0.32 0.07 -0.03 -0.04 2.70 3.02 2j4nA6 ALA 27 H 0.10 0.18 0.15 -0.55 8.40 8.28 2j4nA6 ALA 27 HA -0.00 0.19 0.53 -0.75 4.34 4.30 2j4nA6 ALA 27 HB3 0.02 0.02 0.12 -0.04 1.41 1.53 2j4nA6 SER 28 H 0.17 -0.11 -0.49 -0.55 8.46 7.49 2j4nA6 SER 28 HA 0.02 0.22 0.73 -0.75 4.49 4.70 2j4nA6 SER 28 HB2 0.40 0.06 0.00 -0.04 3.95 4.36 2j4nA6 SER 28 HB3 0.27 -0.04 -0.01 -0.04 3.93 4.11 2j4nA6 GLY 29 H 0.09 -0.00 -0.09 -0.55 8.43 7.88 2j4nA6 GLY 29 HA2 -1.47 0.12 0.74 -0.51 4.01 2.90 2j4nA6 GLY 29 HA3 -0.48 0.11 0.21 -0.51 4.01 3.34 2j4nA6 GLN 30 H -0.39 0.14 0.20 -0.55 8.47 7.86 2j4nA6 GLN 30 HA 0.08 0.30 1.07 -0.75 4.36 5.06 2j4nA6 GLN 30 HB2 0.03 -0.04 0.24 -0.04 2.15 2.35 2j4nA6 GLN 30 HB3 0.04 0.05 0.08 -0.04 2.02 2.15 2j4nA6 GLN 30 HG2 0.01 0.05 -0.02 -0.04 2.40 2.40 2j4nA6 GLN 30 HG3 -0.06 -0.01 0.04 -0.04 2.39 2.32 2j4nA6 GLN 30 HE21 0.05 -0.03 0.06 -0.04 6.97 7.01 2j4nA6 GLN 30 HE22 0.13 0.04 0.05 -0.04 7.69 7.87 2j4nA6 TRP 31 H 0.27 0.69 0.38 -0.55 7.97 8.76 2j4nA6 TRP 31 HA -0.40 0.22 0.97 -0.75 4.62 4.66 2j4nA6 TRP 31 HB2 -0.45 -0.06 -0.05 -0.04 3.23 2.63 2j4nA6 TRP 31 HB3 -2.04 0.04 -0.07 -0.04 3.23 1.12 2j4nA6 TRP 31 HD1 0.29 0.09 -0.38 -0.04 7.22 7.18 2j4nA6 TRP 31 HE1 0.15 -0.16 -0.28 -0.04 10.20 9.87 2j4nA6 TRP 31 HE3 -0.78 0.08 -0.42 -0.04 7.59 6.43 2j4nA6 TRP 31 HZ2 0.14 -0.01 -0.17 -0.04 7.44 7.37 2j4nA6 TRP 31 HZ3 -0.36 0.03 -0.13 -0.04 7.13 6.62 2j4nA6 TRP 31 HH2 -0.28 0.04 -0.04 -0.04 7.19 6.86 2j4nA6 GLY 32 H -0.37 0.70 0.29 -0.55 8.43 8.50 2j4nA6 GLY 32 HA2 0.16 0.09 0.12 -0.51 4.01 3.87 2j4nA6 GLY 32 HA3 0.50 0.03 0.75 -0.51 4.01 4.78 2j4nA6 VAL 33 H 0.44 0.22 0.13 -0.55 8.24 8.49 2j4nA6 VAL 33 HA 0.44 0.28 0.77 -0.75 4.13 4.86 2j4nA6 VAL 33 HB 0.18 0.03 0.19 -0.04 2.12 2.48 2j4nA6 VAL 33 HG13 0.11 -0.03 -0.19 -0.04 0.97 0.82 2j4nA6 VAL 33 HG23 0.19 0.01 -0.10 -0.04 0.95 1.00 2j4nA6 GLN 34 H 0.15 0.57 0.22 -0.55 8.47 8.87 2j4nA6 GLN 34 HA 0.08 0.16 0.99 -0.75 4.36 4.85 2j4nA6 GLN 34 HB2 0.07 -0.02 -0.17 -0.04 2.15 2.00 2j4nA6 GLN 34 HB3 0.04 -0.04 0.03 -0.04 2.02 2.02 2j4nA6 GLN 34 HG2 0.04 0.02 -0.06 -0.04 2.40 2.35 2j4nA6 GLN 34 HG3 0.06 -0.05 0.07 -0.04 2.39 2.42 2j4nA6 GLN 34 HE21 0.05 0.12 -0.10 -0.04 6.97 7.00 2j4nA6 GLN 34 HE22 0.05 -0.08 -0.01 -0.04 7.69 7.61 2j4nA6 ASN 35 H 0.05 0.21 0.14 -0.55 8.53 8.38 2j4nA6 ASN 35 HA 0.03 0.04 0.32 -0.75 4.76 4.39 2j4nA6 ASN 35 HB2 0.02 -0.01 -0.03 -0.04 2.88 2.82 2j4nA6 ASN 35 HB3 0.02 0.22 -0.14 -0.04 2.79 2.86 2j4nA6 ASN 35 HD21 0.01 0.00 0.02 -0.04 7.03 7.01 2j4nA6 ASN 35 HD22 0.01 -0.01 0.04 -0.04 7.74 7.74 2j4nA6 GLY 36 H 0.06 0.01 -0.40 -0.55 8.43 7.55 2j4nA6 GLY 36 HA2 0.02 0.10 0.39 -0.51 4.01 4.01 2j4nA6 GLY 36 HA3 0.04 -0.02 0.17 -0.51 4.01 3.69 2j4nA6 GLN 37 H 0.11 0.01 -0.28 -0.55 8.47 7.76 2j4nA6 GLN 37 HA 0.07 0.10 0.64 -0.75 4.36 4.42 2j4nA6 GLN 37 HB2 0.04 0.11 -0.01 -0.04 2.15 2.24 2j4nA6 GLN 37 HB3 0.01 -0.03 -0.10 -0.04 2.02 1.86 2j4nA6 GLN 37 HG2 0.02 0.16 -0.72 -0.04 2.40 1.82 2j4nA6 GLN 37 HG3 -0.01 -0.06 -0.10 -0.04 2.39 2.18 2j4nA6 GLN 37 HE21 -0.04 -0.06 0.01 -0.04 6.97 6.84 2j4nA6 GLN 37 HE22 -0.04 -0.03 0.06 -0.04 7.69 7.64 2j4nA6 TRP 38 H 0.23 0.19 0.04 -0.55 7.97 7.88 2j4nA6 TRP 38 HA 0.11 0.13 0.53 -0.75 4.62 4.63 2j4nA6 TRP 38 HB2 0.01 -0.02 0.07 -0.04 3.23 3.25 2j4nA6 TRP 38 HB3 0.06 0.02 0.18 -0.04 3.23 3.45 2j4nA6 TRP 38 HD1 0.08 0.01 -0.06 -0.04 7.22 7.22 2j4nA6 TRP 38 HE1 -0.67 -0.01 -0.11 -0.04 10.20 9.37 2j4nA6 TRP 38 HE3 0.11 0.05 -0.43 -0.04 7.59 7.29 2j4nA6 TRP 38 HZ2 -0.16 -0.01 -0.15 -0.04 7.44 7.08 2j4nA6 TRP 38 HZ3 0.16 -0.18 -0.24 -0.04 7.13 6.83 2j4nA6 TRP 38 HH2 0.27 -0.00 -0.24 -0.04 7.19 7.18 2j4nA6 CYS 39 H 0.09 0.54 0.41 -0.55 8.50 8.99 2j4nA6 CYS 39 HA 0.03 0.21 0.88 -0.75 4.58 4.95 2j4nA6 CYS 39 HB2 -0.19 -0.10 -0.09 -0.04 2.97 2.55 2j4nA6 CYS 39 HB3 -0.13 0.23 -0.30 -0.04 2.97 2.73 2j4nA6 GLY 40 H -0.48 0.22 0.17 -0.55 8.43 7.79 2j4nA6 GLY 40 HA2 -1.66 -0.08 0.35 -0.51 4.01 2.10 2j4nA6 GLY 40 HA3 -0.90 0.36 0.84 -0.51 4.01 3.80 2j4nA6 ILE 41 H -0.18 0.46 0.15 -0.55 8.25 8.12 2j4nA6 ILE 41 HA -0.10 0.13 0.83 -0.75 4.18 4.29 2j4nA6 ILE 41 HB 0.01 -0.04 0.13 -0.04 1.89 1.95 2j4nA6 ILE 41 HG12 0.10 0.17 -0.07 -0.04 1.49 1.65 2j4nA6 ILE 41 HG13 0.05 -0.01 -0.06 -0.04 1.21 1.14 2j4nA6 ILE 41 HG23 0.00 0.00 -0.03 -0.04 0.93 0.86 2j4nA6 ILE 41 HD13 -0.05 0.03 -0.49 -0.04 0.88 0.33 2j4nA6 ASP 42 H -0.13 0.29 0.04 -0.55 8.40 8.06 2j4nA6 ASP 42 HA -0.07 0.24 0.96 -0.75 4.63 5.00 2j4nA6 ASP 42 HB2 -0.32 -0.10 -0.01 -0.04 2.71 2.23 2j4nA6 ASP 42 HB3 0.05 -0.02 0.05 -0.04 2.70 2.74 2j4nA6 TYR 43 H -0.49 0.30 -0.02 -0.55 8.29 7.53 2j4nA6 TYR 43 HA 0.04 0.02 0.28 -0.75 4.56 4.15 2j4nA6 TYR 43 HB2 0.04 0.02 -0.05 -0.04 3.06 3.03 2j4nA6 TYR 43 HB3 0.03 0.01 0.00 -0.04 2.98 2.98 2j4nA6 TYR 43 HD2 0.05 -0.13 -0.25 -0.04 7.15 6.78 2j4nA6 TYR 43 HE2 0.03 0.17 0.01 -0.04 6.85 7.02 2j4nA6 SER 44 H 0.08 -0.01 -0.65 -0.55 8.46 7.33 2j4nA6 SER 44 HA 0.01 0.24 0.78 -0.75 4.49 4.76 2j4nA6 SER 44 HB2 0.05 0.02 0.16 -0.04 3.95 4.14 2j4nA6 SER 44 HB3 0.02 0.07 0.05 -0.04 3.93 4.03 2j4nA6 TYR 45 H 0.06 0.35 -0.28 -0.55 8.29 7.87 2j4nA6 TYR 45 HA -0.03 0.21 0.61 -0.75 4.56 4.59 2j4nA6 TYR 45 HB2 -0.11 -0.15 -0.13 -0.04 3.06 2.63 2j4nA6 TYR 45 HB3 -0.08 0.21 0.10 -0.04 2.98 3.17 2j4nA6 TYR 45 HD2 -0.05 -0.04 -0.26 -0.04 7.15 6.75 2j4nA6 TYR 45 HE2 -0.03 0.00 -0.29 -0.04 6.85 6.48 2j4nA6 GLY 46 H 0.06 0.21 0.09 -0.55 8.43 8.25 2j4nA6 GLY 46 HA2 0.01 -0.00 0.26 -0.51 4.01 3.77 2j4nA6 GLY 46 HA3 -0.07 0.08 0.26 -0.51 4.01 3.76 2j4nA6 GLN 47 H -0.27 0.02 0.06 -0.55 8.47 7.74 2j4nA6 GLN 47 HA -0.29 0.19 0.96 -0.75 4.36 4.46 2j4nA6 GLN 47 HB2 -0.35 -0.02 0.10 -0.04 2.15 1.84 2j4nA6 GLN 47 HB3 -0.25 -0.15 0.20 -0.04 2.02 1.78 2j4nA6 GLN 47 HG2 -1.90 0.07 -0.21 -0.04 2.40 0.32 2j4nA6 GLN 47 HG3 -1.00 -0.04 0.01 -0.04 2.39 1.32 2j4nA6 GLN 47 HE21 0.08 -0.01 0.03 -0.04 6.97 7.03 2j4nA6 GLN 47 HE22 -0.03 -0.02 0.00 -0.04 7.69 7.61 2j4nA6 ASN 48 H -0.11 0.05 0.21 -0.55 8.53 8.13 2j4nA6 ASN 48 HA -0.06 0.30 0.75 -0.75 4.76 4.99 2j4nA6 ASN 48 HB2 -0.04 -0.03 0.07 -0.04 2.88 2.84 2j4nA6 ASN 48 HB3 -0.04 0.16 0.13 -0.04 2.79 3.00 2j4nA6 ASN 48 HD21 -0.02 0.12 0.03 -0.04 7.03 7.12 2j4nA6 ASN 48 HD22 -0.02 -0.01 0.00 -0.04 7.74 7.67 2j4nA6 GLN 49 H -0.04 0.14 0.21 -0.55 8.47 8.23 2j4nA6 GLN 49 HA -0.06 0.29 0.50 -0.75 4.36 4.35 2j4nA6 GLN 49 HB2 -0.04 -0.12 0.23 -0.04 2.15 2.18 2j4nA6 GLN 49 HB3 -0.04 0.03 0.23 -0.04 2.02 2.20 2j4nA6 GLN 49 HG2 -0.05 -0.12 0.09 -0.04 2.40 2.28 2j4nA6 GLN 49 HG3 -0.06 0.13 0.08 -0.04 2.39 2.50 2j4nA6 GLN 49 HE21 -0.03 0.06 0.23 -0.04 6.97 7.18 2j4nA6 GLN 49 HE22 -0.03 -0.02 0.14 -0.04 7.69 7.74 2j4nA6 GLY 50 H -0.04 0.14 -0.72 -0.55 8.43 7.26 2j4nA6 GLY 50 HA2 -0.03 0.05 0.21 -0.51 4.01 3.73 2j4nA6 GLY 50 HA3 -0.03 0.25 0.73 -0.51 4.01 4.45 2j4nA6 ASN 51 H -0.04 -0.05 -0.02 -0.55 8.53 7.87 2j4nA6 ASN 51 HA -0.04 -0.09 0.14 -0.75 4.76 4.02 2j4nA6 ASN 51 HB2 -0.02 -0.06 0.16 -0.04 2.88 2.92 2j4nA6 ASN 51 HB3 -0.02 0.25 0.48 -0.04 2.79 3.46 2j4nA6 ASN 51 HD21 -0.01 -0.03 0.03 -0.04 7.03 6.98 2j4nA6 ASN 51 HD22 -0.01 -0.03 -0.06 -0.04 7.74 7.60 2j4nA6 GLU 52 H -0.05 0.03 0.15 -0.55 8.60 8.19 2j4nA6 GLU 52 HA -0.01 0.16 0.51 -0.75 4.29 4.20 2j4nA6 GLU 52 HB2 -0.08 0.03 0.22 -0.04 2.09 2.21 2j4nA6 GLU 52 HB3 -0.05 0.03 0.02 -0.04 1.99 1.95 2j4nA6 GLU 52 HG2 -0.01 0.03 0.06 -0.04 2.34 2.38 2j4nA6 GLU 52 HG3 -0.01 0.06 0.04 -0.04 2.34 2.39 2j4nA6 SER 53 H -0.05 0.10 0.05 -0.55 8.46 8.01 2j4nA6 SER 53 HA -0.02 0.15 0.50 -0.75 4.49 4.37 2j4nA6 SER 53 HB2 -0.02 -0.01 -0.08 -0.04 3.95 3.80 2j4nA6 SER 53 HB3 -0.01 0.12 0.06 -0.04 3.93 4.06 2j4nA6 CYS 54 H -0.04 0.21 0.15 -0.55 8.50 8.28 2j4nA6 CYS 54 HA -0.08 -0.20 1.08 -0.75 4.58 4.62 2j4nA6 CYS 54 HB2 -0.06 0.28 0.08 -0.04 2.97 3.23 2j4nA6 CYS 54 HB3 -0.05 -0.10 0.11 -0.04 2.97 2.88 2j4nA6 THR 55 H -0.17 0.20 -0.25 -0.55 8.28 7.51 2j4nA6 THR 55 HA -0.18 0.07 0.54 -0.75 4.39 4.07 2j4nA6 THR 55 HB -0.47 0.15 -0.46 -0.04 4.32 3.50 2j4nA6 THR 55 HG23 -1.23 -0.07 -0.05 -0.04 1.22 -0.18 2j4nA6 GLY 56 H -0.13 0.20 0.14 -0.55 8.43 8.09 2j4nA6 GLY 56 HA2 0.43 0.19 0.54 -0.51 4.01 4.65 2j4nA6 GLY 56 HA3 0.84 0.01 0.31 -0.51 4.01 4.65 2j4nA6 ASN 57 H -0.01 0.14 -0.31 -0.55 8.53 7.82 2j4nA6 ASN 57 HA -0.03 0.38 0.51 -0.75 4.76 4.88 2j4nA6 ASN 57 HB2 -0.21 0.08 0.19 -0.04 2.88 2.90 2j4nA6 ASN 57 HB3 -0.08 -0.03 0.02 -0.04 2.79 2.66 2j4nA6 ASN 57 HD21 -0.07 -0.20 0.13 -0.04 7.03 6.86 2j4nA6 ASN 57 HD22 -0.01 -0.02 0.06 -0.04 7.74 7.74 2j4nA6 GLY 58 H 0.06 -0.08 -0.56 -0.55 8.43 7.30 2j4nA6 GLY 58 HA2 0.16 -0.04 0.25 -0.51 4.01 3.86 2j4nA6 GLY 58 HA3 -0.21 0.16 0.57 -0.51 4.01 4.02 2j4nA6 SER 59 H -0.11 0.14 -0.27 -0.55 8.46 7.69 2j4nA6 SER 59 HA -0.14 0.13 0.52 -0.75 4.49 4.25 2j4nA6 SER 59 HB2 -0.24 0.10 -0.08 -0.04 3.95 3.69 2j4nA6 SER 59 HB3 -0.92 -0.11 -0.09 -0.04 3.93 2.77 2j4nA6 TYR 60 H -0.27 0.00 0.20 -0.55 8.29 7.67 2j4nA6 TYR 60 HA 0.11 0.16 0.89 -0.75 4.56 4.97 2j4nA6 TYR 60 HB2 0.28 0.22 0.16 -0.04 3.06 3.68 2j4nA6 TYR 60 HB3 0.21 -0.06 0.20 -0.04 2.98 3.29 2j4nA6 TYR 60 HD2 0.33 0.02 0.05 -0.04 7.15 7.51 2j4nA6 TYR 60 HE2 0.06 -0.05 -0.05 -0.04 6.85 6.77 2j4nA6 PRO 61 HA 0.09 0.06 0.61 -0.51 4.44 4.69 2j4nA6 PRO 61 HB2 0.07 0.11 -0.01 -0.04 2.28 2.41 2j4nA6 PRO 61 HB3 0.08 0.00 0.05 -0.04 2.02 2.11 2j4nA6 PRO 61 HG2 0.13 0.07 -0.07 -0.04 2.03 2.11 2j4nA6 PRO 61 HG3 0.11 0.01 0.04 -0.04 2.03 2.15 2j4nA6 PRO 61 HD2 0.33 0.21 0.14 -0.04 3.68 4.32 2j4nA6 PRO 61 HD3 0.24 0.09 0.22 -0.04 3.65 4.16 2j4nA6 CYS 62 H 0.05 0.08 0.08 -0.55 8.50 8.16 2j4nA6 CYS 62 HA 0.07 0.05 0.43 -0.75 4.58 4.38 2j4nA6 CYS 62 HB2 0.01 0.05 -0.02 -0.04 2.97 2.97 2j4nA6 CYS 62 HB3 -0.01 -0.16 0.13 -0.04 2.97 2.89 2j4nA6 CYS 63 H 0.01 -0.03 0.09 -0.55 8.50 8.03 2j4nA6 CYS 63 HA 0.01 0.36 0.94 -0.75 4.58 5.12 2j4nA6 CYS 63 HB2 0.00 -0.01 -0.11 -0.04 2.97 2.81 2j4nA6 CYS 63 HB3 0.03 0.16 -0.04 -0.04 2.97 3.08 2j4nA6 ASN 64 H -0.01 -0.09 0.20 -0.55 8.53 8.09 2j4nA6 ASN 64 HA -0.02 -0.00 0.26 -0.75 4.76 4.25 2j4nA6 ASN 64 HB2 -0.01 -0.03 0.22 -0.04 2.88 3.01 2j4nA6 ASN 64 HB3 -0.01 0.21 0.30 -0.04 2.79 3.25 2j4nA6 ASN 64 HD21 -0.02 -0.04 -0.01 -0.04 7.03 6.93 2j4nA6 ASN 64 HD22 -0.01 -0.01 0.06 -0.04 7.74 7.73 2j4nA6 THR 65 H -0.01 -0.07 0.19 -0.55 8.28 7.84 2j4nA6 THR 65 HA -0.01 0.26 0.83 -0.75 4.39 4.72 2j4nA6 THR 65 HB -0.01 0.12 -0.20 -0.04 4.32 4.19 2j4nA6 THR 65 HG23 0.01 -0.04 -0.09 -0.04 1.22 1.06 2j4nA6 CYS 66 H -0.01 0.25 0.06 -0.55 8.50 8.25 2j4nA6 CYS 66 HA -0.03 0.16 0.73 -0.75 4.58 4.69 2j4nA6 CYS 66 HB2 -0.01 0.04 0.10 -0.04 2.97 3.05 2j4nA6 CYS 66 HB3 -0.02 0.08 0.14 -0.04 2.97 3.13 2j4nA6 GLN 67 H -0.00 0.07 -0.76 -0.55 8.47 7.23 2j4nA6 GLN 67 HA 0.01 0.25 0.87 -0.75 4.36 4.74 2j4nA6 GLN 67 HB2 0.02 0.08 -0.04 -0.04 2.15 2.17 2j4nA6 GLN 67 HB3 0.02 -0.08 0.03 -0.04 2.02 1.95 2j4nA6 GLN 67 HG2 0.05 0.01 -0.26 -0.04 2.40 2.16 2j4nA6 GLN 67 HG3 0.04 0.05 -0.03 -0.04 2.39 2.41 2j4nA6 GLN 67 HE21 0.06 0.05 0.04 -0.04 6.97 7.08 2j4nA6 GLN 67 HE22 0.06 0.05 0.01 -0.04 7.69 7.77 2j4nA6 ALA 68 H 0.00 0.30 -0.09 -0.55 8.40 8.06 2j4nA6 ALA 68 HA 0.01 0.12 0.51 -0.75 4.34 4.23 2j4nA6 ALA 68 HB3 -0.05 -0.03 0.10 -0.04 1.41 1.39 2j4nA6 THR 69 H 0.11 0.23 0.32 -0.55 8.28 8.39 2j4nA6 THR 69 HA 0.11 0.05 0.38 -0.75 4.39 4.17 2j4nA6 THR 69 HB 0.16 -0.00 0.14 -0.04 4.32 4.57 2j4nA6 THR 69 HG23 0.31 0.05 0.22 -0.04 1.22 1.75 2j4nA6 TYR 70 H 0.07 0.52 -0.17 -0.55 8.29 8.16 2j4nA6 TYR 70 HA 0.06 0.14 0.69 -0.75 4.56 4.71 2j4nA6 TYR 70 HB2 -0.03 0.04 0.04 -0.04 3.06 3.07 2j4nA6 TYR 70 HB3 0.04 -0.03 -0.33 -0.04 2.98 2.62 2j4nA6 TYR 70 HD2 -0.01 0.04 -0.42 -0.04 7.15 6.71 2j4nA6 TYR 70 HE2 -0.91 -0.03 -0.22 -0.04 6.85 5.64 2j4nA6 THR 71 H 0.24 0.23 0.17 -0.55 8.28 8.37 2j4nA6 THR 71 HA 0.29 0.10 1.16 -0.75 4.39 5.19 2j4nA6 THR 71 HB 0.10 -0.01 0.10 -0.04 4.32 4.47 2j4nA6 THR 71 HG23 0.08 0.01 -0.24 -0.04 1.22 1.03 2j4nA6 ASP 72 H 0.59 0.67 0.29 -0.55 8.40 9.39 2j4nA6 ASP 72 HA 0.16 0.26 0.92 -0.75 4.63 5.22 2j4nA6 ASP 72 HB2 0.09 0.06 -0.09 -0.04 2.71 2.72 2j4nA6 ASP 72 HB3 0.23 -0.14 0.08 -0.04 2.70 2.82 2j4nA6 GLY 73 H 0.11 0.18 0.13 -0.55 8.43 8.31 2j4nA6 GLY 73 HA2 0.09 0.05 0.36 -0.51 4.01 4.00 2j4nA6 GLY 73 HA3 0.09 0.15 0.46 -0.51 4.01 4.21 2j4nA6 ASP 74 H 0.38 -0.01 -0.68 -0.55 8.40 7.54 2j4nA6 ASP 74 HA 0.16 0.26 0.87 -0.75 4.63 5.17 2j4nA6 ASP 74 HB2 0.61 -0.05 -0.06 -0.04 2.71 3.17 2j4nA6 ASP 74 HB3 0.49 -0.06 0.05 -0.04 2.70 3.14 2j4nA6 GLY 75 H 0.20 0.36 -0.11 -0.55 8.43 8.34 2j4nA6 GLY 75 HA2 -0.22 0.20 0.95 -0.51 4.01 4.43 2j4nA6 GLY 75 HA3 -0.05 0.07 0.26 -0.51 4.01 3.78 2j4nA6 ASP 76 H -0.34 0.19 0.17 -0.55 8.40 7.87 2j4nA6 ASP 76 HA -0.11 0.12 0.89 -0.75 4.63 4.78 2j4nA6 ASP 76 HB2 -0.20 -0.05 0.03 -0.04 2.71 2.45 2j4nA6 ASP 76 HB3 -0.09 0.06 0.12 -0.04 2.70 2.74 2j4nA6 TRP 77 H -0.16 0.49 0.36 -0.55 7.97 8.10 2j4nA6 TRP 77 HA -0.22 -0.11 0.95 -0.75 4.62 4.48 2j4nA6 TRP 77 HB2 -2.63 0.04 -0.02 -0.04 3.23 0.58 2j4nA6 TRP 77 HB3 -0.62 0.15 0.06 -0.04 3.23 2.78 2j4nA6 TRP 77 HD1 -0.38 -0.01 -0.12 -0.04 7.22 6.67 2j4nA6 TRP 77 HE1 0.00 -0.22 -0.22 -0.04 10.20 9.72 2j4nA6 TRP 77 HE3 -0.09 0.25 -0.73 -0.04 7.59 6.99 2j4nA6 TRP 77 HZ2 0.10 -0.07 -0.16 -0.04 7.44 7.27 2j4nA6 TRP 77 HZ3 0.25 0.05 -0.11 -0.04 7.13 7.27 2j4nA6 TRP 77 HH2 0.35 -0.09 -0.03 -0.04 7.19 7.37 2j4nA6 ALA 78 H 0.23 0.71 0.25 -0.55 8.40 9.04 2j4nA6 ALA 78 HA 0.27 0.02 0.91 -0.75 4.34 4.79 2j4nA6 ALA 78 HB3 0.09 0.01 -0.01 -0.04 1.41 1.47 2j4nA6 PHE 79 H 0.39 0.16 0.16 -0.55 8.34 8.50 2j4nA6 PHE 79 HA -0.03 0.20 0.82 -0.75 4.62 4.86 2j4nA6 PHE 79 HB2 -0.10 0.00 0.04 -0.04 3.15 3.05 2j4nA6 PHE 79 HB3 -0.07 0.00 0.19 -0.04 3.06 3.14 2j4nA6 PHE 79 HD2 -0.67 0.02 -0.16 -0.04 7.28 6.42 2j4nA6 PHE 79 HE2 -0.53 0.03 -0.25 -0.04 7.38 6.60 2j4nA6 PHE 79 HZ -0.34 0.08 -0.12 -0.04 7.32 6.90 2j4nA6 GLU 80 H -0.18 0.62 0.31 -0.55 8.60 8.81 2j4nA6 GLU 80 HA -0.26 0.14 0.87 -0.75 4.29 4.28 2j4nA6 GLU 80 HB2 -0.04 -0.01 -0.22 -0.04 2.09 1.78 2j4nA6 GLU 80 HB3 -0.05 0.05 -0.02 -0.04 1.99 1.93 2j4nA6 GLU 80 HG2 -0.04 -0.00 -0.15 -0.04 2.34 2.10 2j4nA6 GLU 80 HG3 -0.09 0.10 -0.15 -0.04 2.34 2.17 2j4nA6 ASN 81 H -0.20 0.17 0.14 -0.55 8.53 8.10 2j4nA6 ASN 81 HA -0.15 0.04 0.33 -0.75 4.76 4.22 2j4nA6 ASN 81 HB2 -0.10 0.07 -0.37 -0.04 2.88 2.44 2j4nA6 ASN 81 HB3 -0.09 0.05 0.21 -0.04 2.79 2.92 2j4nA6 ASN 81 HD21 -0.04 0.08 -0.02 -0.04 7.03 7.01 2j4nA6 ASN 81 HD22 -0.04 -0.01 0.01 -0.04 7.74 7.66 2j4nA6 GLY 82 H -0.60 -0.03 -0.54 -0.55 8.43 6.72 2j4nA6 GLY 82 HA2 -0.24 0.07 0.36 -0.51 4.01 3.69 2j4nA6 GLY 82 HA3 -0.80 -0.03 0.17 -0.51 4.01 2.84 2j4nA6 ASN 83 H -0.51 0.46 -0.28 -0.55 8.53 7.65 2j4nA6 ASN 83 HA -0.01 0.09 0.83 -0.75 4.76 4.92 2j4nA6 ASN 83 HB2 0.08 0.01 -0.02 -0.04 2.88 2.91 2j4nA6 ASN 83 HB3 -0.01 0.06 -0.13 -0.04 2.79 2.67 2j4nA6 ASN 83 HD21 -0.02 -0.11 -0.04 -0.04 7.03 6.82 2j4nA6 ASN 83 HD22 0.04 -0.17 -0.19 -0.04 7.74 7.39 2j4nA6 TRP 84 H 0.22 0.15 0.10 -0.55 7.97 7.90 2j4nA6 TRP 84 HA 0.31 -0.01 0.50 -0.75 4.62 4.67 2j4nA6 TRP 84 HB2 -0.06 0.00 0.19 -0.04 3.23 3.33 2j4nA6 TRP 84 HB3 -0.23 0.01 0.02 -0.04 3.23 2.98 2j4nA6 TRP 84 HD1 -0.04 0.02 0.01 -0.04 7.22 7.16 2j4nA6 TRP 84 HE1 -0.18 0.01 -0.04 -0.04 10.20 9.95 2j4nA6 TRP 84 HE3 0.34 0.11 -0.16 -0.04 7.59 7.84 2j4nA6 TRP 84 HZ2 -0.35 0.01 -0.06 -0.04 7.44 7.00 2j4nA6 TRP 84 HZ3 0.33 -0.08 -0.18 -0.04 7.13 7.16 2j4nA6 TRP 84 HH2 -0.17 0.01 -0.07 -0.04 7.19 6.92 2j4nA6 CYS 85 H 0.43 0.39 0.50 -0.55 8.50 9.27 2j4nA6 CYS 85 HA 0.29 0.53 0.73 -0.75 4.58 5.39 2j4nA6 CYS 85 HB2 0.11 0.23 -0.45 -0.04 2.97 2.83 2j4nA6 CYS 85 HB3 0.16 0.11 0.12 -0.04 2.97 3.31 2j4nA6 GLY 86 H 0.13 0.31 0.07 -0.55 8.43 8.39 2j4nA6 GLY 86 HA2 -0.74 -0.14 -0.47 -0.51 4.01 2.15 2j4nA6 GLY 86 HA3 -0.55 0.17 0.93 -0.51 4.01 4.05 2j4nA6 ILE 87 H -0.36 0.22 -0.16 -0.55 8.25 7.40 2j4nA6 ILE 87 HA -0.11 -0.09 0.35 -0.75 4.18 3.58 2j4nA6 ILE 87 HB -0.21 -0.10 -0.19 -0.04 1.89 1.34 2j4nA6 ILE 87 HG12 -0.06 -0.05 -0.32 -0.04 1.49 1.03 2j4nA6 ILE 87 HG13 -0.06 0.11 0.08 -0.04 1.21 1.29 2j4nA6 ILE 87 HG23 -0.14 0.02 -0.12 -0.04 0.93 0.65 2j4nA6 ILE 87 HD13 -0.02 -0.05 -0.29 -0.04 0.88 0.48 2j4nA6 LYS 88 H -0.08 0.05 0.24 -0.55 8.42 8.07 2j4nA6 LYS 88 HA -0.09 -0.09 0.56 -0.75 4.32 3.93 2j4nA6 LYS 88 HB2 -0.06 -0.14 -0.03 -0.04 1.87 1.60 2j4nA6 LYS 88 HB3 -0.05 0.07 0.07 -0.04 1.79 1.83 2j4nA6 LYS 88 HG2 -0.05 0.04 0.07 -0.04 1.46 1.49 2j4nA6 LYS 88 HG3 -0.04 0.11 -0.03 -0.04 1.46 1.47 2j4nA6 LYS 88 HD2 -0.06 0.06 0.20 -0.04 1.69 1.85 2j4nA6 LYS 88 HD3 -0.03 -0.25 0.15 -0.04 1.68 1.51 2j4nA6 LYS 88 HE2 -0.03 0.04 -0.02 -0.04 2.99 2.93 2j4nA6 LYS 88 HE3 -0.02 0.02 -0.01 -0.04 2.99 2.94 2j4nA6 ASN 89 H -0.08 0.43 0.42 -0.55 8.53 8.75 2j4nA6 ASN 89 HA -0.10 0.17 0.41 -0.75 4.76 4.48 2j4nA6 ASN 89 HB2 -0.09 0.03 0.08 -0.04 2.88 2.87 2j4nA6 ASN 89 HB3 -0.08 0.12 0.14 -0.04 2.79 2.93 2j4nA6 ASN 89 HD21 -0.08 -0.25 0.18 -0.04 7.03 6.84 2j4nA6 ASN 89 HD22 -0.11 0.05 -0.04 -0.04 7.74 7.60 2j4nA6 SER 90 H -0.06 -0.06 -0.56 -0.55 8.46 7.23 2j4nA6 SER 90 HA -0.05 0.12 0.46 -0.75 4.49 4.27 2j4nA6 SER 90 HB2 -0.04 -0.19 -0.91 -0.04 3.95 2.77 2j4nA6 SER 90 HB3 -0.04 -0.10 -0.21 -0.04 3.93 3.55 2j4nA6 CYS 91 H -0.06 0.07 -0.45 -0.55 8.50 7.51 2j4nA6 CYS 91 HA -0.04 0.18 0.54 -0.75 4.58 4.51 2j4nA6 CYS 91 HB2 -0.06 0.03 0.06 -0.04 2.97 2.96 2j4nA6 CYS 91 HB3 -0.04 -0.01 0.16 -0.04 2.97 3.04 2j4nA6 LYS 92 H -0.04 0.30 -0.50 -0.55 8.42 7.63 2j4nA6 LYS 92 HA -0.05 0.19 0.90 -0.75 4.32 4.60 2j4nA6 LYS 92 HB2 -0.05 -0.04 0.01 -0.04 1.87 1.76 2j4nA6 LYS 92 HB3 -0.05 -0.02 -0.02 -0.04 1.79 1.66 2j4nA6 LYS 92 HG2 -0.09 -0.02 -0.14 -0.04 1.46 1.17 2j4nA6 LYS 92 HG3 -0.08 -0.08 -0.61 -0.04 1.46 0.65 2j4nA6 LYS 92 HD2 -0.09 -0.10 0.02 -0.04 1.69 1.48 2j4nA6 LYS 92 HD3 -0.06 0.23 0.05 -0.04 1.68 1.85 2j4nA6 LYS 92 HE2 -0.05 -0.01 -0.01 -0.04 2.99 2.88 2j4nA6 LYS 92 HE3 -0.06 -0.03 -0.03 -0.04 2.99 2.84 2j4nA6 GLN 93 H -0.03 0.09 -0.01 -0.55 8.47 7.97 2j4nA6 GLN 93 HA -0.02 0.14 0.56 -0.75 4.36 4.28 2j4nA6 GLN 93 HB2 -0.02 0.01 0.08 -0.04 2.15 2.18 2j4nA6 GLN 93 HB3 -0.02 0.13 0.07 -0.04 2.02 2.16 2j4nA6 GLN 93 HG2 -0.03 -0.03 0.03 -0.04 2.40 2.32 2j4nA6 GLN 93 HG3 -0.02 0.03 0.05 -0.04 2.39 2.41 2j4nA6 GLN 93 HE21 -0.01 -0.00 -0.04 -0.04 6.97 6.87 2j4nA6 GLN 93 HE22 -0.02 -0.00 -0.05 -0.04 7.69 7.58 2j4nA6 GLN 94 H -0.02 0.19 0.20 -0.55 8.47 8.29 2j4nA6 GLN 94 HA -0.02 0.24 0.79 -0.75 4.36 4.62 2j4nA6 GLN 94 HB2 -0.01 -0.06 -0.05 -0.04 2.15 1.99 2j4nA6 GLN 94 HB3 -0.01 0.06 0.01 -0.04 2.02 2.04 2j4nA6 GLN 94 HG2 -0.01 0.00 0.02 -0.04 2.40 2.37 2j4nA6 GLN 94 HG3 -0.01 0.29 -0.26 -0.04 2.39 2.36 2j4nA6 GLN 94 HE21 -0.01 0.01 -0.06 -0.04 6.97 6.87 2j4nA6 GLN 94 HE22 -0.01 -0.01 -0.05 -0.04 7.69 7.59 2j4nA6 PRO 95 HA -0.02 -0.04 0.21 -0.51 4.44 4.08 2j4nA6 PRO 95 HB2 -0.02 0.04 0.10 -0.04 2.28 2.37 2j4nA6 PRO 95 HB3 -0.02 0.03 0.04 -0.04 2.02 2.03 2j4nA6 PRO 95 HG2 -0.01 0.03 0.11 -0.04 2.03 2.11 2j4nA6 PRO 95 HG3 -0.01 0.06 0.09 -0.04 2.03 2.13 2j4nA6 PRO 95 HD2 -0.01 0.10 0.23 -0.04 3.68 3.95 2j4nA6 PRO 95 HD3 -0.02 0.19 0.17 -0.04 3.65 3.96 2j4nA6 GLN 96 H -0.03 0.07 0.44 -0.55 8.47 8.40 2j4nA6 GLN 96 HA -0.02 0.04 0.44 -0.75 4.36 4.07 2j4nA6 GLN 96 HB2 -0.03 -0.12 0.33 -0.04 2.15 2.29 2j4nA6 GLN 96 HB3 -0.03 0.05 0.12 -0.04 2.02 2.12 2j4nA6 GLN 96 HG2 -0.02 0.04 0.08 -0.04 2.40 2.45 2j4nA6 GLN 96 HG3 -0.03 0.01 0.08 -0.04 2.39 2.41 2j4nA6 GLN 96 HE21 -0.02 -0.01 0.00 -0.04 6.97 6.91 2j4nA6 GLN 96 HE22 -0.01 0.00 -0.02 -0.04 7.69 7.62 2j4nA6 ASN 97 H -0.01 0.25 0.20 -0.55 8.53 8.42 2j4nA6 ASN 97 HA -0.01 0.01 0.42 -0.75 4.76 4.43 2j4nA6 ASN 97 HB2 -0.01 0.04 -0.09 -0.04 2.88 2.78 2j4nA6 ASN 97 HB3 -0.02 0.12 0.05 -0.04 2.79 2.90 2j4nA6 ASN 97 HD21 -0.01 -0.01 -0.16 -0.04 7.03 6.80 2j4nA6 ASN 97 HD22 -0.01 -0.02 -0.15 -0.04 7.74 7.51 2j4nA6 ASN 98 H -0.01 0.14 0.10 -0.55 8.53 8.21 2j4nA6 ASN 98 HA -0.00 0.00 0.54 -0.75 4.76 4.54 2j4nA6 ASN 98 HB2 -0.00 -0.04 0.15 -0.04 2.88 2.95 2j4nA6 ASN 98 HB3 -0.00 0.11 0.03 -0.04 2.79 2.89 2j4nA6 ASN 98 HD21 -0.00 0.13 0.04 -0.04 7.03 7.16 2j4nA6 ASN 98 HD22 -0.00 -0.03 0.03 -0.04 7.74 7.70 2j4nA6 ASN 99 H -0.00 0.07 0.22 -0.55 8.53 8.26 2j4nA6 ASN 99 HA -0.00 0.08 0.36 -0.75 4.76 4.44 2j4nA6 ASN 99 HB2 -0.00 0.06 0.15 -0.04 2.88 3.05 2j4nA6 ASN 99 HB3 -0.00 -0.01 0.05 -0.04 2.79 2.79 2j4nA6 ASN 99 HD21 -0.00 0.08 0.07 -0.04 7.03 7.13 2j4nA6 ASN 99 HD22 -0.00 0.02 0.05 -0.04 7.74 7.76 2j4nA6 GLN 100 H -0.00 0.11 0.07 -0.55 8.47 8.10 2j4nA6 GLN 100 HA -0.00 0.15 0.22 -0.75 4.36 3.98 2j4nA6 GLN 100 HB2 -0.00 0.03 0.07 -0.04 2.15 2.21 2j4nA6 GLN 100 HB3 -0.00 0.03 0.08 -0.04 2.02 2.09 2j4nA6 GLN 100 HG2 -0.00 -0.03 0.08 -0.04 2.40 2.41 2j4nA6 GLN 100 HG3 -0.00 0.01 0.03 -0.04 2.39 2.38 2j4nA6 GLN 100 HE21 -0.00 0.00 0.01 -0.04 6.97 6.94 2j4nA6 GLN 100 HE22 -0.00 0.00 0.01 -0.04 7.69 7.66