============================================================================= 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 -6.669 6.613 0.213 -99.200 -91.000 TRP6 5 1.020 -7.032 8.566 1.477 -99.200 -91.000 TYR 11 0.840 -4.542 14.482 0.432 -99.200 -91.000 TYR 24 0.840 -10.127 14.502 9.151 -99.200 -91.000 TRP 31 1.040 -7.829 12.277 5.032 -99.200 -91.000 TRP6 31 1.020 -7.771 13.644 3.108 -99.200 -91.000 TRP 38 1.040 -4.517 16.895 5.642 -99.200 -91.000 TRP6 38 1.020 -4.166 15.730 7.664 -99.200 -91.000 TYR 43 0.840 -1.637 1.734 4.915 -99.200 -91.000 TYR 45 0.840 2.325 6.539 -3.762 -99.200 -91.000 TYR 60 0.840 -2.394 -10.176 10.487 -99.200 -91.000 TYR 70 0.840 -3.470 -14.554 3.609 -99.200 -91.000 TRP 77 1.040 -2.641 -10.622 3.252 -99.200 -91.000 TRP6 77 1.020 -2.240 -9.238 5.116 -99.200 -91.000 PHE 79 1.000 2.795 -19.870 9.281 -99.200 -91.000 TRP 84 1.040 -1.760 -16.522 9.414 -99.200 -91.000 TRP6 84 1.020 -1.172 -17.220 7.238 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2j4nA4 ALA 1 HA 0.25 0.15 0.14 -0.75 4.34 4.13 2j4nA4 ALA 1 HB3 0.09 -0.05 0.11 -0.04 1.41 1.53 2j4nA4 MET 2 H 0.12 0.30 0.02 -0.55 8.47 8.37 2j4nA4 MET 2 HA -0.24 -0.14 0.51 -0.75 4.52 3.90 2j4nA4 MET 2 HB2 -0.05 0.09 -0.39 -0.04 2.15 1.75 2j4nA4 MET 2 HB3 -0.05 -0.00 0.17 -0.04 2.03 2.11 2j4nA4 MET 2 HG2 -0.11 -0.03 0.02 -0.04 2.63 2.47 2j4nA4 MET 2 HG3 -0.23 -0.11 0.17 -0.04 2.56 2.35 2j4nA4 MET 2 HE3 -0.14 0.01 0.10 -0.04 2.10 2.03 2j4nA4 ALA 3 H 0.02 -0.06 0.22 -0.55 8.40 8.03 2j4nA4 ALA 3 HA -0.00 0.13 0.60 -0.75 4.34 4.31 2j4nA4 ALA 3 HB3 0.05 -0.05 -0.04 -0.04 1.41 1.33 2j4nA4 CYS 4 H -0.18 0.06 0.18 -0.55 8.50 8.02 2j4nA4 CYS 4 HA -0.08 0.20 0.75 -0.75 4.58 4.69 2j4nA4 CYS 4 HB2 -0.74 -0.12 0.07 -0.04 2.97 2.14 2j4nA4 CYS 4 HB3 -0.28 0.03 0.12 -0.04 2.97 2.79 2j4nA4 TRP 5 H -0.32 0.16 0.14 -0.55 7.97 7.41 2j4nA4 TRP 5 HA -0.03 0.17 0.42 -0.75 4.62 4.42 2j4nA4 TRP 5 HB2 -0.03 0.11 0.09 -0.04 3.23 3.35 2j4nA4 TRP 5 HB3 -0.03 0.04 0.10 -0.04 3.23 3.30 2j4nA4 TRP 5 HD1 -0.07 -0.00 0.07 -0.04 7.22 7.18 2j4nA4 TRP 5 HE1 -0.20 0.27 -0.00 -0.04 10.20 10.23 2j4nA4 TRP 5 HE3 -0.12 -0.03 -0.33 -0.04 7.59 7.06 2j4nA4 TRP 5 HZ2 -0.39 -0.11 0.20 -0.04 7.44 7.09 2j4nA4 TRP 5 HZ3 -0.89 -0.05 -0.15 -0.04 7.13 5.99 2j4nA4 TRP 5 HH2 -1.58 0.12 -0.25 -0.04 7.19 5.44 2j4nA4 ALA 6 H -0.92 -0.11 -0.46 -0.55 8.40 6.35 2j4nA4 ALA 6 HA -0.30 0.13 0.39 -0.75 4.34 3.81 2j4nA4 ALA 6 HB3 -1.10 0.01 -0.16 -0.04 1.41 0.13 2j4nA4 GLN 7 H -0.30 -0.06 -0.11 -0.55 8.47 7.45 2j4nA4 GLN 7 HA -0.05 0.21 0.28 -0.75 4.36 4.05 2j4nA4 GLN 7 HB2 -0.08 0.06 -0.08 -0.04 2.15 2.02 2j4nA4 GLN 7 HB3 -0.18 -0.05 0.04 -0.04 2.02 1.78 2j4nA4 GLN 7 HG2 -0.22 -0.29 0.10 -0.04 2.40 1.94 2j4nA4 GLN 7 HG3 -0.09 0.08 0.03 -0.04 2.39 2.37 2j4nA4 GLN 7 HE21 -0.03 0.07 -0.10 -0.04 6.97 6.87 2j4nA4 GLN 7 HE22 -0.03 0.02 -0.16 -0.04 7.69 7.49 2j4nA4 SER 8 H -0.01 0.14 -0.50 -0.55 8.46 7.54 2j4nA4 SER 8 HA 0.04 0.05 0.30 -0.75 4.49 4.13 2j4nA4 SER 8 HB2 0.07 -0.03 0.04 -0.04 3.95 3.99 2j4nA4 SER 8 HB3 0.13 0.13 -0.04 -0.04 3.93 4.11 2j4nA4 GLN 9 H 0.12 0.29 -0.67 -0.55 8.47 7.66 2j4nA4 GLN 9 HA 0.14 0.09 0.71 -0.75 4.36 4.55 2j4nA4 GLN 9 HB2 0.25 0.12 0.22 -0.04 2.15 2.69 2j4nA4 GLN 9 HB3 0.28 -0.09 0.05 -0.04 2.02 2.22 2j4nA4 GLN 9 HG2 0.30 -0.06 0.02 -0.04 2.40 2.61 2j4nA4 GLN 9 HG3 0.31 0.14 0.01 -0.04 2.39 2.82 2j4nA4 GLN 9 HE21 0.36 -0.05 0.04 -0.04 6.97 7.29 2j4nA4 GLN 9 HE22 0.54 0.22 0.06 -0.04 7.69 8.47 2j4nA4 GLY 10 H 0.12 0.30 0.05 -0.55 8.43 8.36 2j4nA4 GLY 10 HA2 0.09 0.11 0.73 -0.51 4.01 4.44 2j4nA4 GLY 10 HA3 0.07 0.04 0.30 -0.51 4.01 3.91 2j4nA4 TYR 11 H 0.37 0.21 0.07 -0.55 8.29 8.38 2j4nA4 TYR 11 HA -0.03 0.24 0.97 -0.75 4.56 4.98 2j4nA4 TYR 11 HB2 0.01 -0.02 0.15 -0.04 3.06 3.16 2j4nA4 TYR 11 HB3 0.10 0.00 -0.08 -0.04 2.98 2.96 2j4nA4 TYR 11 HD2 -0.03 0.09 0.03 -0.04 7.15 7.21 2j4nA4 TYR 11 HE2 -0.68 -0.09 -0.32 -0.04 6.85 5.72 2j4nA4 ASN 12 H -0.19 0.15 0.12 -0.55 8.53 8.07 2j4nA4 ASN 12 HA -0.39 0.06 0.52 -0.75 4.76 4.20 2j4nA4 ASN 12 HB2 -0.33 0.16 0.05 -0.04 2.88 2.71 2j4nA4 ASN 12 HB3 -0.32 -0.03 0.18 -0.04 2.79 2.58 2j4nA4 ASN 12 HD21 -0.14 0.04 0.03 -0.04 7.03 6.92 2j4nA4 ASN 12 HD22 -0.06 0.03 0.05 -0.04 7.74 7.72 2j4nA4 CYS 13 H -0.58 0.13 0.16 -0.55 8.50 7.66 2j4nA4 CYS 13 HA -0.82 0.10 0.73 -0.75 4.58 3.84 2j4nA4 CYS 13 HB2 -0.40 0.11 -0.05 -0.04 2.97 2.59 2j4nA4 CYS 13 HB3 -0.54 -0.08 0.13 -0.04 2.97 2.44 2j4nA4 CYS 14 H -0.39 0.30 0.15 -0.55 8.50 8.01 2j4nA4 CYS 14 HA -0.20 0.17 0.77 -0.75 4.58 4.56 2j4nA4 CYS 14 HB2 -0.29 0.26 -0.23 -0.04 2.97 2.66 2j4nA4 CYS 14 HB3 -0.15 -0.08 -0.21 -0.04 2.97 2.49 2j4nA4 ASN 15 H -0.08 0.22 0.05 -0.55 8.53 8.17 2j4nA4 ASN 15 HA 0.02 -0.04 0.34 -0.75 4.76 4.33 2j4nA4 ASN 15 HB2 -0.02 0.03 0.08 -0.04 2.88 2.94 2j4nA4 ASN 15 HB3 -0.02 0.02 0.15 -0.04 2.79 2.89 2j4nA4 ASN 15 HD21 -0.01 -0.01 -0.04 -0.04 7.03 6.93 2j4nA4 ASN 15 HD22 -0.01 0.01 -0.10 -0.04 7.74 7.61 2j4nA4 ASN 16 H -0.02 0.10 0.24 -0.55 8.53 8.31 2j4nA4 ASN 16 HA -0.01 0.01 0.41 -0.75 4.76 4.42 2j4nA4 ASN 16 HB2 -0.00 0.08 0.09 -0.04 2.88 3.00 2j4nA4 ASN 16 HB3 -0.01 0.06 -0.43 -0.04 2.79 2.38 2j4nA4 ASN 16 HD21 0.00 0.46 0.24 -0.04 7.03 7.69 2j4nA4 ASN 16 HD22 0.01 -0.10 0.02 -0.04 7.74 7.63 2j4nA4 PRO 17 HA -0.07 0.13 0.39 -0.51 4.44 4.37 2j4nA4 PRO 17 HB2 -0.51 0.09 -0.19 -0.04 2.28 1.63 2j4nA4 PRO 17 HB3 -0.35 -0.13 -0.01 -0.04 2.02 1.49 2j4nA4 PRO 17 HG2 0.18 0.04 -0.03 -0.04 2.03 2.18 2j4nA4 PRO 17 HG3 -0.18 0.18 -0.58 -0.04 2.03 1.41 2j4nA4 PRO 17 HD2 -0.01 0.08 0.23 -0.04 3.68 3.94 2j4nA4 PRO 17 HD3 -0.07 0.23 0.23 -0.04 3.65 4.00 2j4nA4 SER 18 H 0.10 0.09 -0.24 -0.55 8.46 7.86 2j4nA4 SER 18 HA 0.17 0.12 0.33 -0.75 4.49 4.36 2j4nA4 SER 18 HB2 0.05 0.06 -0.05 -0.04 3.95 3.97 2j4nA4 SER 18 HB3 0.06 0.06 0.12 -0.04 3.93 4.12 2j4nA4 SER 19 H 0.05 0.04 -0.75 -0.55 8.46 7.26 2j4nA4 SER 19 HA 0.05 0.22 0.82 -0.75 4.49 4.83 2j4nA4 SER 19 HB2 0.04 -0.01 0.04 -0.04 3.95 3.98 2j4nA4 SER 19 HB3 0.03 -0.06 -0.15 -0.04 3.93 3.72 2j4nA4 THR 20 H 0.03 0.02 -0.05 -0.55 8.28 7.73 2j4nA4 THR 20 HA 0.04 -0.05 0.23 -0.75 4.39 3.86 2j4nA4 THR 20 HB -0.01 0.03 0.07 -0.04 4.32 4.38 2j4nA4 THR 20 HG23 -0.04 -0.01 -0.33 -0.04 1.22 0.81 2j4nA4 LYS 21 H 0.08 0.09 0.15 -0.55 8.42 8.19 2j4nA4 LYS 21 HA 0.10 0.10 0.43 -0.75 4.32 4.20 2j4nA4 LYS 21 HB2 0.09 0.08 0.18 -0.04 1.87 2.18 2j4nA4 LYS 21 HB3 0.13 -0.10 0.23 -0.04 1.79 2.01 2j4nA4 LYS 21 HG2 0.10 0.06 -0.03 -0.04 1.46 1.54 2j4nA4 LYS 21 HG3 0.09 0.01 0.02 -0.04 1.46 1.54 2j4nA4 LYS 21 HD2 0.15 -0.06 -0.01 -0.04 1.69 1.73 2j4nA4 LYS 21 HD3 0.17 -0.05 -0.49 -0.04 1.68 1.27 2j4nA4 LYS 21 HE2 0.10 0.07 -0.11 -0.04 2.99 3.00 2j4nA4 LYS 21 HE3 0.08 0.01 -0.03 -0.04 2.99 3.02 2j4nA4 VAL 22 H 0.12 0.24 0.21 -0.55 8.24 8.26 2j4nA4 VAL 22 HA 0.21 0.17 0.67 -0.75 4.13 4.43 2j4nA4 VAL 22 HB 0.13 0.01 0.21 -0.04 2.12 2.43 2j4nA4 VAL 22 HG13 0.20 -0.02 -0.01 -0.04 0.97 1.09 2j4nA4 VAL 22 HG23 0.12 0.02 -0.14 -0.04 0.95 0.91 2j4nA4 GLU 23 H 0.41 0.28 0.37 -0.55 8.60 9.12 2j4nA4 GLU 23 HA 0.19 0.16 0.70 -0.75 4.29 4.58 2j4nA4 GLU 23 HB2 0.22 -0.00 0.03 -0.04 2.09 2.29 2j4nA4 GLU 23 HB3 0.16 0.00 0.08 -0.04 1.99 2.19 2j4nA4 GLU 23 HG2 0.30 0.05 0.03 -0.04 2.34 2.67 2j4nA4 GLU 23 HG3 0.63 0.01 0.10 -0.04 2.34 3.04 2j4nA4 TYR 24 H 0.52 0.36 0.07 -0.55 8.29 8.69 2j4nA4 TYR 24 HA 0.21 0.20 0.85 -0.75 4.56 5.06 2j4nA4 TYR 24 HB2 0.48 0.02 -0.19 -0.04 3.06 3.33 2j4nA4 TYR 24 HB3 0.82 -0.05 -0.05 -0.04 2.98 3.66 2j4nA4 TYR 24 HD2 0.07 -0.00 -0.21 -0.04 7.15 6.96 2j4nA4 TYR 24 HE2 -0.14 -0.04 -0.13 -0.04 6.85 6.49 2j4nA4 THR 25 H -0.71 0.28 0.17 -0.55 8.28 7.46 2j4nA4 THR 25 HA 0.41 0.13 0.67 -0.75 4.39 4.84 2j4nA4 THR 25 HB 0.00 -0.00 -0.05 -0.04 4.32 4.23 2j4nA4 THR 25 HG23 0.08 0.01 -0.02 -0.04 1.22 1.25 2j4nA4 ASP 26 H 0.21 0.53 0.23 -0.55 8.40 8.83 2j4nA4 ASP 26 HA -0.01 0.19 0.55 -0.75 4.63 4.60 2j4nA4 ASP 26 HB2 0.19 0.06 -0.32 -0.04 2.71 2.59 2j4nA4 ASP 26 HB3 0.18 -0.14 0.12 -0.04 2.70 2.81 2j4nA4 ALA 27 H 0.06 0.21 0.16 -0.55 8.40 8.28 2j4nA4 ALA 27 HA -0.01 0.17 0.62 -0.75 4.34 4.37 2j4nA4 ALA 27 HB3 0.02 0.03 0.12 -0.04 1.41 1.53 2j4nA4 SER 28 H 0.15 0.00 -0.42 -0.55 8.46 7.65 2j4nA4 SER 28 HA -0.01 0.24 0.79 -0.75 4.49 4.75 2j4nA4 SER 28 HB2 0.78 0.01 -0.09 -0.04 3.95 4.61 2j4nA4 SER 28 HB3 0.33 0.07 0.05 -0.04 3.93 4.34 2j4nA4 GLY 29 H -0.09 0.17 -0.29 -0.55 8.43 7.68 2j4nA4 GLY 29 HA2 -1.67 0.19 0.87 -0.51 4.01 2.88 2j4nA4 GLY 29 HA3 -0.46 0.07 0.27 -0.51 4.01 3.38 2j4nA4 GLN 30 H -0.07 0.14 0.22 -0.55 8.47 8.22 2j4nA4 GLN 30 HA 0.34 0.20 0.98 -0.75 4.36 5.13 2j4nA4 GLN 30 HB2 0.14 -0.07 0.20 -0.04 2.15 2.39 2j4nA4 GLN 30 HB3 0.16 0.11 0.07 -0.04 2.02 2.31 2j4nA4 GLN 30 HG2 0.13 0.08 0.05 -0.04 2.40 2.62 2j4nA4 GLN 30 HG3 0.08 -0.08 -0.01 -0.04 2.39 2.34 2j4nA4 GLN 30 HE21 0.20 -0.06 0.05 -0.04 6.97 7.12 2j4nA4 GLN 30 HE22 0.23 0.05 0.01 -0.04 7.69 7.94 2j4nA4 TRP 31 H 0.52 0.75 0.24 -0.55 7.97 8.94 2j4nA4 TRP 31 HA -0.30 0.13 0.82 -0.75 4.62 4.52 2j4nA4 TRP 31 HB2 0.10 -0.05 -0.11 -0.04 3.23 3.13 2j4nA4 TRP 31 HB3 -1.73 0.04 -0.17 -0.04 3.23 1.33 2j4nA4 TRP 31 HD1 0.33 0.02 -0.46 -0.04 7.22 7.07 2j4nA4 TRP 31 HE1 0.17 -0.09 -0.50 -0.04 10.20 9.75 2j4nA4 TRP 31 HE3 -1.04 0.01 -0.25 -0.04 7.59 6.28 2j4nA4 TRP 31 HZ2 0.22 0.02 -0.13 -0.04 7.44 7.50 2j4nA4 TRP 31 HZ3 -1.60 0.04 -0.12 -0.04 7.13 5.41 2j4nA4 TRP 31 HH2 -0.29 0.04 -0.08 -0.04 7.19 6.82 2j4nA4 GLY 32 H -0.50 0.55 0.17 -0.55 8.43 8.10 2j4nA4 GLY 32 HA2 0.09 0.10 0.05 -0.51 4.01 3.74 2j4nA4 GLY 32 HA3 0.40 -0.02 0.98 -0.51 4.01 4.87 2j4nA4 VAL 33 H 0.36 0.36 0.20 -0.55 8.24 8.61 2j4nA4 VAL 33 HA 0.44 0.38 0.94 -0.75 4.13 5.14 2j4nA4 VAL 33 HB 0.23 0.01 0.19 -0.04 2.12 2.50 2j4nA4 VAL 33 HG13 0.15 -0.03 -0.23 -0.04 0.97 0.82 2j4nA4 VAL 33 HG23 0.38 -0.00 -0.16 -0.04 0.95 1.13 2j4nA4 GLN 34 H 0.13 0.65 0.21 -0.55 8.47 8.91 2j4nA4 GLN 34 HA 0.07 0.15 1.02 -0.75 4.36 4.84 2j4nA4 GLN 34 HB2 0.02 -0.04 -0.11 -0.04 2.15 1.98 2j4nA4 GLN 34 HB3 0.00 -0.01 0.04 -0.04 2.02 2.02 2j4nA4 GLN 34 HG2 0.01 0.03 -0.05 -0.04 2.40 2.35 2j4nA4 GLN 34 HG3 0.03 -0.03 0.07 -0.04 2.39 2.43 2j4nA4 GLN 34 HE21 -0.02 -0.12 -0.22 -0.04 6.97 6.57 2j4nA4 GLN 34 HE22 -0.01 0.31 -0.17 -0.04 7.69 7.77 2j4nA4 ASN 35 H 0.05 0.20 0.15 -0.55 8.53 8.38 2j4nA4 ASN 35 HA 0.03 0.05 0.33 -0.75 4.76 4.42 2j4nA4 ASN 35 HB2 0.02 0.13 -0.36 -0.04 2.88 2.63 2j4nA4 ASN 35 HB3 0.02 0.03 0.26 -0.04 2.79 3.05 2j4nA4 ASN 35 HD21 -0.00 0.01 -0.05 -0.04 7.03 6.94 2j4nA4 ASN 35 HD22 0.00 0.01 -0.01 -0.04 7.74 7.71 2j4nA4 GLY 36 H 0.07 0.06 -0.24 -0.55 8.43 7.77 2j4nA4 GLY 36 HA2 0.05 0.08 0.34 -0.51 4.01 3.96 2j4nA4 GLY 36 HA3 0.07 0.00 0.18 -0.51 4.01 3.75 2j4nA4 GLN 37 H 0.11 0.08 -0.70 -0.55 8.47 7.42 2j4nA4 GLN 37 HA 0.14 0.16 0.86 -0.75 4.36 4.76 2j4nA4 GLN 37 HB2 0.04 0.19 0.03 -0.04 2.15 2.36 2j4nA4 GLN 37 HB3 0.05 -0.03 -0.10 -0.04 2.02 1.90 2j4nA4 GLN 37 HG2 0.04 -0.04 -0.05 -0.04 2.40 2.32 2j4nA4 GLN 37 HG3 0.04 0.19 -0.48 -0.04 2.39 2.11 2j4nA4 GLN 37 HE21 -0.03 -0.02 -0.04 -0.04 6.97 6.84 2j4nA4 GLN 37 HE22 -0.04 -0.05 -0.00 -0.04 7.69 7.56 2j4nA4 TRP 38 H 0.36 0.19 0.06 -0.55 7.97 8.03 2j4nA4 TRP 38 HA 0.16 0.25 0.74 -0.75 4.62 5.02 2j4nA4 TRP 38 HB2 0.12 -0.01 0.02 -0.04 3.23 3.32 2j4nA4 TRP 38 HB3 0.23 -0.00 0.16 -0.04 3.23 3.58 2j4nA4 TRP 38 HD1 0.09 0.01 -0.08 -0.04 7.22 7.19 2j4nA4 TRP 38 HE1 -0.46 -0.00 -0.14 -0.04 10.20 9.55 2j4nA4 TRP 38 HE3 0.15 0.06 -0.42 -0.04 7.59 7.33 2j4nA4 TRP 38 HZ2 -0.18 -0.02 -0.18 -0.04 7.44 7.02 2j4nA4 TRP 38 HZ3 0.17 -0.12 -0.31 -0.04 7.13 6.84 2j4nA4 TRP 38 HH2 0.30 0.01 -0.25 -0.04 7.19 7.21 2j4nA4 CYS 39 H -0.09 0.62 0.31 -0.55 8.50 8.79 2j4nA4 CYS 39 HA -0.78 0.23 0.82 -0.75 4.58 4.09 2j4nA4 CYS 39 HB2 -0.43 -0.09 -0.67 -0.04 2.97 1.74 2j4nA4 CYS 39 HB3 -0.41 0.14 -0.47 -0.04 2.97 2.18 2j4nA4 GLY 40 H -1.25 0.26 0.15 -0.55 8.43 7.04 2j4nA4 GLY 40 HA2 -1.48 -0.01 0.34 -0.51 4.01 2.35 2j4nA4 GLY 40 HA3 -0.63 0.26 0.65 -0.51 4.01 3.79 2j4nA4 ILE 41 H 0.08 0.60 0.22 -0.55 8.25 8.60 2j4nA4 ILE 41 HA -0.27 0.10 0.70 -0.75 4.18 3.96 2j4nA4 ILE 41 HB -0.04 -0.06 0.23 -0.04 1.89 1.97 2j4nA4 ILE 41 HG12 0.06 0.06 -0.21 -0.04 1.49 1.36 2j4nA4 ILE 41 HG13 0.08 0.07 -0.07 -0.04 1.21 1.25 2j4nA4 ILE 41 HG23 -0.29 -0.00 -0.02 -0.04 0.93 0.58 2j4nA4 ILE 41 HD13 -0.06 0.03 -0.37 -0.04 0.88 0.45 2j4nA4 ASP 42 H -0.34 0.31 0.15 -0.55 8.40 7.98 2j4nA4 ASP 42 HA -0.11 0.23 0.98 -0.75 4.63 4.98 2j4nA4 ASP 42 HB2 -0.31 0.03 0.14 -0.04 2.71 2.52 2j4nA4 ASP 42 HB3 -0.05 -0.10 0.04 -0.04 2.70 2.54 2j4nA4 TYR 43 H -0.24 0.30 0.06 -0.55 8.29 7.86 2j4nA4 TYR 43 HA -0.05 0.11 0.60 -0.75 4.56 4.46 2j4nA4 TYR 43 HB2 -0.02 0.07 0.04 -0.04 3.06 3.11 2j4nA4 TYR 43 HB3 -0.04 0.03 0.13 -0.04 2.98 3.06 2j4nA4 TYR 43 HD2 0.03 -0.03 -0.05 -0.04 7.15 7.05 2j4nA4 TYR 43 HE2 0.05 0.11 -0.14 -0.04 6.85 6.83 2j4nA4 SER 44 H 0.01 -0.01 -0.59 -0.55 8.46 7.32 2j4nA4 SER 44 HA -0.09 0.10 0.49 -0.75 4.49 4.24 2j4nA4 SER 44 HB2 0.03 0.06 0.13 -0.04 3.95 4.13 2j4nA4 SER 44 HB3 -0.02 0.05 0.12 -0.04 3.93 4.04 2j4nA4 TYR 45 H -0.20 0.22 -0.10 -0.55 8.29 7.67 2j4nA4 TYR 45 HA -0.07 0.43 0.24 -0.75 4.56 4.40 2j4nA4 TYR 45 HB2 -0.18 -0.19 -0.05 -0.04 3.06 2.60 2j4nA4 TYR 45 HB3 -0.21 -0.04 0.01 -0.04 2.98 2.71 2j4nA4 TYR 45 HD2 -0.16 0.01 -0.28 -0.04 7.15 6.68 2j4nA4 TYR 45 HE2 -0.12 0.04 -0.30 -0.04 6.85 6.42 2j4nA4 GLY 46 H -0.19 -0.07 -0.60 -0.55 8.43 7.03 2j4nA4 GLY 46 HA2 0.02 0.20 0.70 -0.51 4.01 4.42 2j4nA4 GLY 46 HA3 -0.07 0.08 0.22 -0.51 4.01 3.74 2j4nA4 GLN 47 H -0.28 0.01 0.06 -0.55 8.47 7.71 2j4nA4 GLN 47 HA -0.14 0.25 0.81 -0.75 4.36 4.53 2j4nA4 GLN 47 HB2 -0.30 -0.02 0.04 -0.04 2.15 1.83 2j4nA4 GLN 47 HB3 -0.20 0.00 0.09 -0.04 2.02 1.87 2j4nA4 GLN 47 HG2 -0.45 0.09 -0.07 -0.04 2.40 1.92 2j4nA4 GLN 47 HG3 -1.59 -0.11 -0.36 -0.04 2.39 0.29 2j4nA4 GLN 47 HE21 -0.31 0.05 -0.06 -0.04 6.97 6.62 2j4nA4 GLN 47 HE22 -0.44 -0.04 -0.06 -0.04 7.69 7.11 2j4nA4 ASN 48 H -0.07 0.11 0.12 -0.55 8.53 8.15 2j4nA4 ASN 48 HA -0.04 0.12 0.31 -0.75 4.76 4.39 2j4nA4 ASN 48 HB2 -0.03 0.06 0.15 -0.04 2.88 3.01 2j4nA4 ASN 48 HB3 -0.04 -0.18 0.03 -0.04 2.79 2.56 2j4nA4 ASN 48 HD21 -0.03 -0.16 0.08 -0.04 7.03 6.88 2j4nA4 ASN 48 HD22 -0.02 0.16 0.11 -0.04 7.74 7.95 2j4nA4 GLN 49 H -0.04 0.27 0.21 -0.55 8.47 8.37 2j4nA4 GLN 49 HA -0.05 0.18 0.66 -0.75 4.36 4.39 2j4nA4 GLN 49 HB2 -0.04 0.07 0.31 -0.04 2.15 2.45 2j4nA4 GLN 49 HB3 -0.03 0.17 0.32 -0.04 2.02 2.44 2j4nA4 GLN 49 HG2 -0.03 -0.12 0.23 -0.04 2.40 2.44 2j4nA4 GLN 49 HG3 -0.03 -0.02 0.00 -0.04 2.39 2.30 2j4nA4 GLN 49 HE21 -0.02 -0.03 -0.01 -0.04 6.97 6.86 2j4nA4 GLN 49 HE22 -0.02 0.01 -0.08 -0.04 7.69 7.57 2j4nA4 GLY 50 H -0.04 0.08 -0.72 -0.55 8.43 7.20 2j4nA4 GLY 50 HA2 -0.03 0.03 0.21 -0.51 4.01 3.71 2j4nA4 GLY 50 HA3 -0.03 0.13 0.36 -0.51 4.01 3.96 2j4nA4 ASN 51 H -0.04 0.01 -0.73 -0.55 8.53 7.22 2j4nA4 ASN 51 HA -0.04 -0.10 0.21 -0.75 4.76 4.08 2j4nA4 ASN 51 HB2 -0.03 0.08 -0.42 -0.04 2.88 2.47 2j4nA4 ASN 51 HB3 -0.02 0.09 0.40 -0.04 2.79 3.22 2j4nA4 ASN 51 HD21 -0.03 0.01 -0.21 -0.04 7.03 6.76 2j4nA4 ASN 51 HD22 -0.03 -0.05 -0.09 -0.04 7.74 7.53 2j4nA4 GLU 52 H -0.06 0.06 0.02 -0.55 8.60 8.08 2j4nA4 GLU 52 HA -0.03 0.24 0.62 -0.75 4.29 4.37 2j4nA4 GLU 52 HB2 -0.08 -0.02 0.06 -0.04 2.09 2.01 2j4nA4 GLU 52 HB3 -0.06 -0.03 -0.02 -0.04 1.99 1.84 2j4nA4 GLU 52 HG2 -0.04 -0.00 -0.20 -0.04 2.34 2.06 2j4nA4 GLU 52 HG3 -0.05 -0.02 -0.04 -0.04 2.34 2.18 2j4nA4 SER 53 H -0.05 0.05 0.08 -0.55 8.46 7.99 2j4nA4 SER 53 HA -0.02 0.20 0.56 -0.75 4.49 4.47 2j4nA4 SER 53 HB2 -0.03 -0.02 -0.26 -0.04 3.95 3.60 2j4nA4 SER 53 HB3 -0.03 0.06 -0.02 -0.04 3.93 3.90 2j4nA4 CYS 54 H -0.03 0.25 0.19 -0.55 8.50 8.36 2j4nA4 CYS 54 HA -0.08 -0.05 1.01 -0.75 4.58 4.70 2j4nA4 CYS 54 HB2 -0.05 -0.08 0.02 -0.04 2.97 2.81 2j4nA4 CYS 54 HB3 -0.03 0.01 -0.09 -0.04 2.97 2.81 2j4nA4 THR 55 H -0.18 0.45 -0.02 -0.55 8.28 7.99 2j4nA4 THR 55 HA -0.27 0.12 0.76 -0.75 4.39 4.24 2j4nA4 THR 55 HB -0.52 -0.12 0.14 -0.04 4.32 3.78 2j4nA4 THR 55 HG23 -1.35 0.07 0.04 -0.04 1.22 -0.07 2j4nA4 GLY 56 H -0.37 0.22 0.17 -0.55 8.43 7.91 2j4nA4 GLY 56 HA2 0.39 0.16 0.48 -0.51 4.01 4.53 2j4nA4 GLY 56 HA3 0.62 0.01 0.32 -0.51 4.01 4.45 2j4nA4 ASN 57 H -0.09 0.07 -0.30 -0.55 8.53 7.66 2j4nA4 ASN 57 HA 0.02 0.30 0.44 -0.75 4.76 4.76 2j4nA4 ASN 57 HB2 -0.03 0.06 0.12 -0.04 2.88 2.98 2j4nA4 ASN 57 HB3 -0.02 -0.02 -0.02 -0.04 2.79 2.69 2j4nA4 ASN 57 HD21 -0.06 -0.08 0.12 -0.04 7.03 6.97 2j4nA4 ASN 57 HD22 -0.02 -0.17 0.11 -0.04 7.74 7.62 2j4nA4 GLY 58 H -0.02 -0.09 -0.60 -0.55 8.43 7.18 2j4nA4 GLY 58 HA2 -0.09 -0.05 0.25 -0.51 4.01 3.61 2j4nA4 GLY 58 HA3 -0.08 0.23 0.70 -0.51 4.01 4.35 2j4nA4 SER 59 H -0.08 0.27 -0.32 -0.55 8.46 7.78 2j4nA4 SER 59 HA -0.14 0.12 0.54 -0.75 4.49 4.25 2j4nA4 SER 59 HB2 -1.27 -0.09 0.07 -0.04 3.95 2.61 2j4nA4 SER 59 HB3 -0.39 0.01 0.06 -0.04 3.93 3.56 2j4nA4 TYR 60 H -0.57 -0.03 0.18 -0.55 8.29 7.31 2j4nA4 TYR 60 HA 0.11 0.11 0.73 -0.75 4.56 4.76 2j4nA4 TYR 60 HB2 0.25 0.17 0.28 -0.04 3.06 3.73 2j4nA4 TYR 60 HB3 0.19 -0.09 0.23 -0.04 2.98 3.27 2j4nA4 TYR 60 HD2 0.31 -0.02 0.05 -0.04 7.15 7.45 2j4nA4 TYR 60 HE2 -0.29 -0.05 -0.02 -0.04 6.85 6.44 2j4nA4 PRO 61 HA 0.11 0.11 0.57 -0.51 4.44 4.71 2j4nA4 PRO 61 HB2 0.08 0.07 0.07 -0.04 2.28 2.46 2j4nA4 PRO 61 HB3 0.09 0.02 0.07 -0.04 2.02 2.16 2j4nA4 PRO 61 HG2 0.12 0.08 -0.10 -0.04 2.03 2.09 2j4nA4 PRO 61 HG3 0.11 0.02 0.03 -0.04 2.03 2.15 2j4nA4 PRO 61 HD2 0.31 0.17 0.08 -0.04 3.68 4.20 2j4nA4 PRO 61 HD3 0.24 0.10 0.20 -0.04 3.65 4.15 2j4nA4 CYS 62 H 0.06 0.08 0.10 -0.55 8.50 8.19 2j4nA4 CYS 62 HA 0.05 0.13 0.47 -0.75 4.58 4.48 2j4nA4 CYS 62 HB2 0.02 0.04 0.02 -0.04 2.97 3.01 2j4nA4 CYS 62 HB3 0.01 -0.09 -0.05 -0.04 2.97 2.79 2j4nA4 CYS 63 H 0.01 0.18 0.16 -0.55 8.50 8.30 2j4nA4 CYS 63 HA 0.03 0.25 0.77 -0.75 4.58 4.88 2j4nA4 CYS 63 HB2 0.03 0.37 0.06 -0.04 2.97 3.39 2j4nA4 CYS 63 HB3 0.01 -0.28 0.05 -0.04 2.97 2.72 2j4nA4 ASN 64 H -0.01 0.12 0.15 -0.55 8.53 8.24 2j4nA4 ASN 64 HA -0.02 -0.01 0.29 -0.75 4.76 4.27 2j4nA4 ASN 64 HB2 -0.01 0.06 -0.04 -0.04 2.88 2.85 2j4nA4 ASN 64 HB3 -0.02 0.08 0.27 -0.04 2.79 3.08 2j4nA4 ASN 64 HD21 -0.01 0.00 0.01 -0.04 7.03 6.99 2j4nA4 ASN 64 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 2j4nA4 THR 65 H -0.01 0.04 -0.15 -0.55 8.28 7.62 2j4nA4 THR 65 HA -0.01 0.23 0.78 -0.75 4.39 4.63 2j4nA4 THR 65 HB -0.02 0.08 -0.05 -0.04 4.32 4.30 2j4nA4 THR 65 HG23 0.01 -0.02 -0.11 -0.04 1.22 1.07 2j4nA4 CYS 66 H -0.01 0.23 0.10 -0.55 8.50 8.27 2j4nA4 CYS 66 HA -0.02 0.16 0.73 -0.75 4.58 4.70 2j4nA4 CYS 66 HB2 -0.01 0.03 0.10 -0.04 2.97 3.06 2j4nA4 CYS 66 HB3 -0.02 0.08 0.16 -0.04 2.97 3.15 2j4nA4 GLN 67 H 0.01 0.05 -0.73 -0.55 8.47 7.25 2j4nA4 GLN 67 HA 0.02 0.24 0.86 -0.75 4.36 4.72 2j4nA4 GLN 67 HB2 0.02 0.06 -0.02 -0.04 2.15 2.18 2j4nA4 GLN 67 HB3 0.02 -0.07 0.07 -0.04 2.02 2.00 2j4nA4 GLN 67 HG2 0.07 0.02 -0.28 -0.04 2.40 2.17 2j4nA4 GLN 67 HG3 0.05 0.05 -0.03 -0.04 2.39 2.42 2j4nA4 GLN 67 HE21 0.08 0.07 0.08 -0.04 6.97 7.16 2j4nA4 GLN 67 HE22 0.07 0.04 0.03 -0.04 7.69 7.79 2j4nA4 ALA 68 H 0.02 0.30 -0.05 -0.55 8.40 8.11 2j4nA4 ALA 68 HA 0.04 0.24 0.66 -0.75 4.34 4.52 2j4nA4 ALA 68 HB3 -0.02 -0.01 0.08 -0.04 1.41 1.42 2j4nA4 THR 69 H 0.15 0.28 0.40 -0.55 8.28 8.56 2j4nA4 THR 69 HA 0.13 0.08 0.46 -0.75 4.39 4.30 2j4nA4 THR 69 HB 0.18 0.00 0.11 -0.04 4.32 4.57 2j4nA4 THR 69 HG23 0.38 0.04 0.16 -0.04 1.22 1.75 2j4nA4 TYR 70 H 0.10 0.41 -0.09 -0.55 8.29 8.16 2j4nA4 TYR 70 HA 0.08 0.14 0.61 -0.75 4.56 4.63 2j4nA4 TYR 70 HB2 -0.03 0.05 0.03 -0.04 3.06 3.06 2j4nA4 TYR 70 HB3 0.05 -0.01 -0.40 -0.04 2.98 2.58 2j4nA4 TYR 70 HD2 -0.08 0.03 -0.42 -0.04 7.15 6.63 2j4nA4 TYR 70 HE2 -1.17 -0.02 -0.19 -0.04 6.85 5.44 2j4nA4 THR 71 H 0.24 0.25 0.13 -0.55 8.28 8.36 2j4nA4 THR 71 HA 0.30 0.15 1.05 -0.75 4.39 5.14 2j4nA4 THR 71 HB 0.11 0.02 0.06 -0.04 4.32 4.46 2j4nA4 THR 71 HG23 0.07 0.01 -0.35 -0.04 1.22 0.91 2j4nA4 ASP 72 H 0.61 0.70 0.23 -0.55 8.40 9.40 2j4nA4 ASP 72 HA 0.17 0.27 0.91 -0.75 4.63 5.23 2j4nA4 ASP 72 HB2 0.18 0.07 -0.05 -0.04 2.71 2.87 2j4nA4 ASP 72 HB3 0.24 -0.14 0.11 -0.04 2.70 2.88 2j4nA4 GLY 73 H 0.12 0.19 0.14 -0.55 8.43 8.34 2j4nA4 GLY 73 HA2 0.09 0.06 0.36 -0.51 4.01 4.02 2j4nA4 GLY 73 HA3 0.10 0.14 0.44 -0.51 4.01 4.17 2j4nA4 ASP 74 H 0.37 0.01 -0.66 -0.55 8.40 7.57 2j4nA4 ASP 74 HA 0.14 0.24 0.89 -0.75 4.63 5.14 2j4nA4 ASP 74 HB2 0.57 -0.03 -0.01 -0.04 2.71 3.19 2j4nA4 ASP 74 HB3 0.37 -0.07 0.11 -0.04 2.70 3.07 2j4nA4 GLY 75 H 0.17 0.38 -0.13 -0.55 8.43 8.30 2j4nA4 GLY 75 HA2 -0.24 0.19 0.94 -0.51 4.01 4.40 2j4nA4 GLY 75 HA3 -0.06 0.06 0.29 -0.51 4.01 3.79 2j4nA4 ASP 76 H -0.26 0.11 0.16 -0.55 8.40 7.86 2j4nA4 ASP 76 HA -0.09 0.07 0.62 -0.75 4.63 4.48 2j4nA4 ASP 76 HB2 -0.20 -0.05 0.02 -0.04 2.71 2.45 2j4nA4 ASP 76 HB3 -0.09 0.04 0.12 -0.04 2.70 2.73 2j4nA4 TRP 77 H -0.14 0.33 0.32 -0.55 7.97 7.93 2j4nA4 TRP 77 HA -0.20 -0.06 0.75 -0.75 4.62 4.36 2j4nA4 TRP 77 HB2 -2.56 0.07 -0.00 -0.04 3.23 0.70 2j4nA4 TRP 77 HB3 -0.68 0.09 0.09 -0.04 3.23 2.69 2j4nA4 TRP 77 HD1 -0.40 -0.10 -0.07 -0.04 7.22 6.61 2j4nA4 TRP 77 HE1 0.01 -0.25 -0.09 -0.04 10.20 9.83 2j4nA4 TRP 77 HE3 0.01 0.25 -0.39 -0.04 7.59 7.42 2j4nA4 TRP 77 HZ2 0.05 -0.07 -0.09 -0.04 7.44 7.28 2j4nA4 TRP 77 HZ3 0.43 0.04 -0.07 -0.04 7.13 7.50 2j4nA4 TRP 77 HH2 0.12 -0.09 0.01 -0.04 7.19 7.19 2j4nA4 ALA 78 H 0.32 0.72 0.28 -0.55 8.40 9.17 2j4nA4 ALA 78 HA 0.34 -0.03 0.80 -0.75 4.34 4.70 2j4nA4 ALA 78 HB3 0.11 0.01 -0.08 -0.04 1.41 1.42 2j4nA4 PHE 79 H 0.33 0.16 0.17 -0.55 8.34 8.45 2j4nA4 PHE 79 HA -0.20 0.29 1.00 -0.75 4.62 4.95 2j4nA4 PHE 79 HB2 -0.82 0.00 0.02 -0.04 3.15 2.31 2j4nA4 PHE 79 HB3 -0.19 -0.01 0.20 -0.04 3.06 3.01 2j4nA4 PHE 79 HD2 -0.68 0.05 -0.16 -0.04 7.28 6.46 2j4nA4 PHE 79 HE2 -0.36 0.04 -0.31 -0.04 7.38 6.71 2j4nA4 PHE 79 HZ -0.25 0.07 -0.12 -0.04 7.32 6.98 2j4nA4 GLU 80 H -0.21 0.59 0.32 -0.55 8.60 8.75 2j4nA4 GLU 80 HA -0.33 0.13 0.89 -0.75 4.29 4.22 2j4nA4 GLU 80 HB2 -0.07 -0.01 -0.15 -0.04 2.09 1.81 2j4nA4 GLU 80 HB3 -0.06 0.04 -0.00 -0.04 1.99 1.92 2j4nA4 GLU 80 HG2 -0.05 0.06 -0.09 -0.04 2.34 2.21 2j4nA4 GLU 80 HG3 -0.10 0.10 -0.21 -0.04 2.34 2.09 2j4nA4 ASN 81 H -0.24 0.17 0.16 -0.55 8.53 8.07 2j4nA4 ASN 81 HA -0.16 0.04 0.33 -0.75 4.76 4.22 2j4nA4 ASN 81 HB2 -0.10 0.22 -0.09 -0.04 2.88 2.87 2j4nA4 ASN 81 HB3 -0.08 0.02 0.20 -0.04 2.79 2.88 2j4nA4 ASN 81 HD21 -0.08 -0.00 0.08 -0.04 7.03 6.98 2j4nA4 ASN 81 HD22 -0.06 0.02 0.02 -0.04 7.74 7.68 2j4nA4 GLY 82 H -0.63 -0.01 -0.39 -0.55 8.43 6.85 2j4nA4 GLY 82 HA2 -0.17 0.07 0.36 -0.51 4.01 3.76 2j4nA4 GLY 82 HA3 -0.60 -0.02 0.19 -0.51 4.01 3.07 2j4nA4 ASN 83 H -0.54 0.28 -0.31 -0.55 8.53 7.42 2j4nA4 ASN 83 HA 0.05 0.11 0.73 -0.75 4.76 4.89 2j4nA4 ASN 83 HB2 0.09 -0.04 0.01 -0.04 2.88 2.90 2j4nA4 ASN 83 HB3 -0.00 0.10 -0.18 -0.04 2.79 2.67 2j4nA4 ASN 83 HD21 -0.02 0.01 -0.05 -0.04 7.03 6.93 2j4nA4 ASN 83 HD22 -0.02 -0.05 -0.04 -0.04 7.74 7.59 2j4nA4 TRP 84 H 0.20 0.17 0.11 -0.55 7.97 7.90 2j4nA4 TRP 84 HA 0.18 0.10 0.74 -0.75 4.62 4.89 2j4nA4 TRP 84 HB2 -0.24 -0.01 0.21 -0.04 3.23 3.15 2j4nA4 TRP 84 HB3 -0.57 0.01 0.09 -0.04 3.23 2.71 2j4nA4 TRP 84 HD1 -0.13 0.01 -0.00 -0.04 7.22 7.06 2j4nA4 TRP 84 HE1 -0.22 0.01 -0.05 -0.04 10.20 9.90 2j4nA4 TRP 84 HE3 0.24 0.23 -0.07 -0.04 7.59 7.95 2j4nA4 TRP 84 HZ2 -0.24 0.01 -0.07 -0.04 7.44 7.10 2j4nA4 TRP 84 HZ3 0.35 -0.14 -0.34 -0.04 7.13 6.96 2j4nA4 TRP 84 HH2 0.08 -0.00 -0.10 -0.04 7.19 7.12 2j4nA4 CYS 85 H 0.38 0.35 0.37 -0.55 8.50 9.05 2j4nA4 CYS 85 HA 0.36 0.34 0.89 -0.75 4.58 5.42 2j4nA4 CYS 85 HB2 0.13 -0.21 -0.38 -0.04 2.97 2.47 2j4nA4 CYS 85 HB3 0.15 0.20 -0.45 -0.04 2.97 2.83 2j4nA4 GLY 86 H 0.19 0.38 0.15 -0.55 8.43 8.61 2j4nA4 GLY 86 HA2 -0.41 -0.06 -0.28 -0.51 4.01 2.74 2j4nA4 GLY 86 HA3 -0.09 0.13 0.82 -0.51 4.01 4.37 2j4nA4 ILE 87 H -0.51 0.42 -0.00 -0.55 8.25 7.61 2j4nA4 ILE 87 HA -0.10 0.10 0.58 -0.75 4.18 4.01 2j4nA4 ILE 87 HB -0.26 -0.03 -0.08 -0.04 1.89 1.48 2j4nA4 ILE 87 HG12 -0.14 -0.07 -0.37 -0.04 1.49 0.87 2j4nA4 ILE 87 HG13 -0.07 0.07 -0.17 -0.04 1.21 0.99 2j4nA4 ILE 87 HG23 -0.10 0.01 -0.12 -0.04 0.93 0.67 2j4nA4 ILE 87 HD13 -0.02 0.03 -0.37 -0.04 0.88 0.48 2j4nA4 LYS 88 H -0.08 0.21 0.18 -0.55 8.42 8.17 2j4nA4 LYS 88 HA -0.09 0.04 0.74 -0.75 4.32 4.26 2j4nA4 LYS 88 HB2 -0.05 -0.16 0.10 -0.04 1.87 1.71 2j4nA4 LYS 88 HB3 -0.05 0.09 0.12 -0.04 1.79 1.91 2j4nA4 LYS 88 HG2 -0.05 -0.05 0.14 -0.04 1.46 1.46 2j4nA4 LYS 88 HG3 -0.03 0.12 -0.03 -0.04 1.46 1.47 2j4nA4 LYS 88 HD2 -0.02 0.11 -0.01 -0.04 1.69 1.72 2j4nA4 LYS 88 HD3 -0.04 0.05 -0.01 -0.04 1.68 1.64 2j4nA4 LYS 88 HE2 -0.01 -0.17 0.05 -0.04 2.99 2.81 2j4nA4 LYS 88 HE3 -0.02 0.10 -0.03 -0.04 2.99 3.00 2j4nA4 ASN 89 H -0.08 0.50 0.37 -0.55 8.53 8.77 2j4nA4 ASN 89 HA -0.09 0.11 0.32 -0.75 4.76 4.35 2j4nA4 ASN 89 HB2 -0.09 0.02 0.12 -0.04 2.88 2.89 2j4nA4 ASN 89 HB3 -0.08 0.07 0.09 -0.04 2.79 2.82 2j4nA4 ASN 89 HD21 -0.09 -0.19 0.03 -0.04 7.03 6.74 2j4nA4 ASN 89 HD22 -0.12 0.05 -0.02 -0.04 7.74 7.61 2j4nA4 SER 90 H -0.06 -0.08 -0.61 -0.55 8.46 7.16 2j4nA4 SER 90 HA -0.05 0.11 0.74 -0.75 4.49 4.54 2j4nA4 SER 90 HB2 -0.04 -0.09 0.02 -0.04 3.95 3.80 2j4nA4 SER 90 HB3 -0.03 0.12 -0.01 -0.04 3.93 3.96 2j4nA4 CYS 91 H -0.05 -0.01 -0.18 -0.55 8.50 7.72 2j4nA4 CYS 91 HA -0.03 0.09 0.40 -0.75 4.58 4.29 2j4nA4 CYS 91 HB2 -0.05 -0.04 0.18 -0.04 2.97 3.02 2j4nA4 CYS 91 HB3 -0.03 0.00 0.22 -0.04 2.97 3.12 2j4nA4 LYS 92 H -0.03 0.70 -0.15 -0.55 8.42 8.38 2j4nA4 LYS 92 HA -0.03 0.14 0.75 -0.75 4.32 4.42 2j4nA4 LYS 92 HB2 -0.04 0.00 -0.06 -0.04 1.87 1.73 2j4nA4 LYS 92 HB3 -0.05 0.00 -0.11 -0.04 1.79 1.59 2j4nA4 LYS 92 HG2 -0.06 -0.04 -0.43 -0.04 1.46 0.88 2j4nA4 LYS 92 HG3 -0.04 0.02 -0.24 -0.04 1.46 1.16 2j4nA4 LYS 92 HD2 -0.05 0.13 0.11 -0.04 1.69 1.84 2j4nA4 LYS 92 HD3 -0.04 -0.06 0.02 -0.04 1.68 1.56 2j4nA4 LYS 92 HE2 -0.05 -0.06 -0.01 -0.04 2.99 2.83 2j4nA4 LYS 92 HE3 -0.06 -0.07 -0.04 -0.04 2.99 2.78 2j4nA4 GLN 93 H -0.03 0.27 0.08 -0.55 8.47 8.25 2j4nA4 GLN 93 HA -0.02 0.08 0.66 -0.75 4.36 4.34 2j4nA4 GLN 93 HB2 -0.02 -0.03 -0.09 -0.04 2.15 1.96 2j4nA4 GLN 93 HB3 -0.02 0.02 -0.16 -0.04 2.02 1.82 2j4nA4 GLN 93 HG2 -0.02 0.11 -0.45 -0.04 2.40 2.00 2j4nA4 GLN 93 HG3 -0.01 -0.02 -0.10 -0.04 2.39 2.21 2j4nA4 GLN 93 HE21 -0.01 0.69 0.49 -0.04 6.97 8.09 2j4nA4 GLN 93 HE22 -0.01 -0.09 0.10 -0.04 7.69 7.65 2j4nA4 GLN 94 H -0.02 0.15 0.11 -0.55 8.47 8.17 2j4nA4 GLN 94 HA -0.02 0.06 0.49 -0.75 4.36 4.14 2j4nA4 GLN 94 HB2 -0.01 0.06 0.12 -0.04 2.15 2.27 2j4nA4 GLN 94 HB3 -0.01 0.00 0.08 -0.04 2.02 2.05 2j4nA4 GLN 94 HG2 -0.01 0.02 0.05 -0.04 2.40 2.41 2j4nA4 GLN 94 HG3 -0.02 -0.05 0.09 -0.04 2.39 2.37 2j4nA4 GLN 94 HE21 -0.01 -0.00 0.02 -0.04 6.97 6.94 2j4nA4 GLN 94 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 2j4nA4 PRO 95 HA -0.01 0.11 0.34 -0.51 4.44 4.37 2j4nA4 PRO 95 HB2 -0.01 0.03 0.15 -0.04 2.28 2.41 2j4nA4 PRO 95 HB3 -0.01 0.02 0.08 -0.04 2.02 2.08 2j4nA4 PRO 95 HG2 -0.01 0.04 -0.06 -0.04 2.03 1.96 2j4nA4 PRO 95 HG3 -0.01 0.05 0.04 -0.04 2.03 2.07 2j4nA4 PRO 95 HD2 -0.01 -0.10 0.04 -0.04 3.68 3.57 2j4nA4 PRO 95 HD3 -0.01 0.12 0.13 -0.04 3.65 3.85 2j4nA4 GLN 96 H -0.02 0.72 0.18 -0.55 8.47 8.81 2j4nA4 GLN 96 HA -0.02 0.06 0.50 -0.75 4.36 4.15 2j4nA4 GLN 96 HB2 -0.03 -0.20 0.24 -0.04 2.15 2.11 2j4nA4 GLN 96 HB3 -0.04 0.02 -0.04 -0.04 2.02 1.92 2j4nA4 GLN 96 HG2 -0.03 0.05 -0.08 -0.04 2.40 2.30 2j4nA4 GLN 96 HG3 -0.04 -0.01 0.11 -0.04 2.39 2.41 2j4nA4 GLN 96 HE21 -0.03 0.00 -0.06 -0.04 6.97 6.85 2j4nA4 GLN 96 HE22 -0.03 -0.04 -0.02 -0.04 7.69 7.55 2j4nA4 ASN 97 H -0.02 0.10 0.05 -0.55 8.53 8.11 2j4nA4 ASN 97 HA -0.01 0.07 0.34 -0.75 4.76 4.41 2j4nA4 ASN 97 HB2 -0.01 -0.09 -0.14 -0.04 2.88 2.60 2j4nA4 ASN 97 HB3 -0.01 0.18 0.13 -0.04 2.79 3.05 2j4nA4 ASN 97 HD21 -0.01 0.01 0.16 -0.04 7.03 7.15 2j4nA4 ASN 97 HD22 -0.00 -0.02 -0.01 -0.04 7.74 7.66 2j4nA4 ASN 98 H -0.01 0.02 0.03 -0.55 8.53 8.03 2j4nA4 ASN 98 HA -0.01 0.22 0.72 -0.75 4.76 4.94 2j4nA4 ASN 98 HB2 -0.00 -0.00 -0.01 -0.04 2.88 2.82 2j4nA4 ASN 98 HB3 -0.01 0.13 -0.09 -0.04 2.79 2.78 2j4nA4 ASN 98 HD21 -0.01 0.16 -0.02 -0.04 7.03 7.12 2j4nA4 ASN 98 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 2j4nA4 ASN 99 H -0.00 0.16 0.06 -0.55 8.53 8.20 2j4nA4 ASN 99 HA -0.00 0.09 0.49 -0.75 4.76 4.58 2j4nA4 ASN 99 HB2 -0.00 -0.01 0.15 -0.04 2.88 2.97 2j4nA4 ASN 99 HB3 -0.00 0.03 0.22 -0.04 2.79 3.00 2j4nA4 ASN 99 HD21 -0.00 0.05 -0.25 -0.04 7.03 6.79 2j4nA4 ASN 99 HD22 -0.00 -0.02 -0.05 -0.04 7.74 7.63 2j4nA4 GLN 100 H -0.00 0.37 0.16 -0.55 8.47 8.45 2j4nA4 GLN 100 HA -0.00 0.06 0.17 -0.75 4.36 3.84 2j4nA4 GLN 100 HB2 -0.00 0.20 0.02 -0.04 2.15 2.33 2j4nA4 GLN 100 HB3 -0.00 -0.01 0.05 -0.04 2.02 2.02 2j4nA4 GLN 100 HG2 -0.00 0.03 -0.03 -0.04 2.40 2.36 2j4nA4 GLN 100 HG3 -0.00 -0.08 -0.34 -0.04 2.39 1.93 2j4nA4 GLN 100 HE21 -0.00 0.05 -0.10 -0.04 6.97 6.87 2j4nA4 GLN 100 HE22 -0.00 -0.02 -0.04 -0.04 7.69 7.60