============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 22 rings ring int. center anis. iso. PHE 8 1.000 -41.385 -0.988 -5.202 -99.200 -91.000 TRP 12 1.040 -45.042 -4.442 -0.462 -99.200 -91.000 TRP6 12 1.020 -43.361 -5.017 -2.014 -99.200 -91.000 PHE 26 1.000 -39.682 -9.697 -3.006 -99.200 -91.000 TYR 27 0.840 -31.492 -5.291 -3.614 -99.200 -91.000 TYR 33 0.840 -25.859 -17.584 -7.192 -99.200 -91.000 TYR 39 0.840 -28.524 -9.956 -18.544 -99.200 -91.000 PHE 40 1.000 -35.824 -5.617 -11.779 -99.200 -91.000 TYR 43 0.840 -34.785 -8.166 -19.979 -99.200 -91.000 TYR 47 0.840 -40.952 -5.277 -21.866 -99.200 -91.000 PHE 53 1.000 -39.932 -3.367 -15.041 -99.200 -91.000 TRP 63 1.040 -41.337 -6.893 9.863 -99.200 -91.000 TRP6 63 1.020 -41.676 -4.733 10.827 -99.200 -91.000 TYR 68 0.840 -45.898 -9.995 -1.159 -99.200 -91.000 PHE 76 1.000 -35.369 -11.647 -11.122 -99.200 -91.000 PHE 78 1.000 -46.456 -8.399 -14.213 -99.200 -91.000 PHE 79 1.000 -46.130 -8.146 -5.829 -99.200 -91.000 HIS 81 0.900 -56.012 -3.737 -11.066 -99.200 -91.000 TRP 86 1.040 -43.839 -15.594 -13.428 -99.200 -91.000 TRP6 86 1.020 -41.945 -14.183 -13.236 -99.200 -91.000 TYR 93 0.840 -30.059 -20.064 -19.923 -99.200 -91.000 HIS 106 0.900 -51.515 -14.433 -21.495 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hz4A1 ASN 2 HA -0.03 -0.09 0.17 -0.75 4.76 4.06 3hz4A1 ASN 2 HB2 -0.04 -0.01 -0.00 -0.04 2.88 2.79 3hz4A1 ASN 2 HB3 -0.04 -0.01 -0.01 -0.04 2.79 2.69 3hz4A1 ASN 2 HD21 -0.06 -0.00 -0.14 -0.04 7.03 6.79 3hz4A1 ASN 2 HD22 -0.06 0.00 -0.13 -0.04 7.74 7.51 3hz4A1 GLY 3 H -0.03 0.14 0.07 -0.55 8.43 8.06 3hz4A1 GLY 3 HA2 -0.05 0.03 0.93 -0.51 4.01 4.41 3hz4A1 GLY 3 HA3 -0.04 0.05 0.42 -0.51 4.01 3.94 3hz4A1 SER 4 H -0.06 0.11 -0.01 -0.55 8.46 7.95 3hz4A1 SER 4 HA -0.10 0.08 0.22 -0.75 4.49 3.94 3hz4A1 SER 4 HB2 -0.08 0.00 -0.25 -0.04 3.95 3.58 3hz4A1 SER 4 HB3 -0.11 0.07 -0.02 -0.04 3.93 3.84 3hz4A1 SER 5 H -0.05 -0.07 0.10 -0.55 8.46 7.90 3hz4A1 SER 5 HA -0.03 -0.01 0.29 -0.75 4.49 3.98 3hz4A1 SER 5 HB2 -0.01 0.14 0.32 -0.04 3.95 4.36 3hz4A1 SER 5 HB3 -0.02 -0.03 0.16 -0.04 3.93 4.00 3hz4A1 ILE 6 H -0.04 0.14 -0.18 -0.55 8.25 7.62 3hz4A1 ILE 6 HA 0.02 0.35 0.85 -0.75 4.18 4.65 3hz4A1 ILE 6 HB 0.01 0.18 0.05 -0.04 1.89 2.08 3hz4A1 ILE 6 HG12 0.10 -0.04 -0.20 -0.04 1.49 1.31 3hz4A1 ILE 6 HG13 -0.07 0.07 -0.21 -0.04 1.21 0.96 3hz4A1 ILE 6 HG23 0.12 -0.04 -0.29 -0.04 0.93 0.67 3hz4A1 ILE 6 HD13 -0.04 0.00 -0.10 -0.04 0.88 0.70 3hz4A1 ILE 7 H -0.13 0.64 0.36 -0.55 8.25 8.58 3hz4A1 ILE 7 HA -0.18 0.02 0.62 -0.75 4.18 3.88 3hz4A1 ILE 7 HB -0.96 -0.02 0.06 -0.04 1.89 0.93 3hz4A1 ILE 7 HG12 -0.12 -0.07 -0.01 -0.04 1.49 1.25 3hz4A1 ILE 7 HG13 -0.12 0.20 0.09 -0.04 1.21 1.35 3hz4A1 ILE 7 HG23 -0.35 -0.01 -0.19 -0.04 0.93 0.34 3hz4A1 ILE 7 HD13 -0.01 -0.01 -0.00 -0.04 0.88 0.82 3hz4A1 GLU 8 H -0.14 0.15 0.10 -0.55 8.60 8.16 3hz4A1 GLU 8 HA -0.05 0.19 0.99 -0.75 4.29 4.67 3hz4A1 GLU 8 HB2 -0.01 0.03 0.08 -0.04 2.09 2.15 3hz4A1 GLU 8 HB3 -0.01 -0.05 0.20 -0.04 1.99 2.09 3hz4A1 GLU 8 HG2 0.06 -0.07 -0.00 -0.04 2.34 2.28 3hz4A1 GLU 8 HG3 0.08 0.13 -0.08 -0.04 2.34 2.44 3hz4A1 PHE 9 H -0.08 0.44 0.05 -0.55 8.34 8.20 3hz4A1 PHE 9 HA 0.08 0.10 0.61 -0.75 4.62 4.66 3hz4A1 PHE 9 HB2 0.30 -0.02 -0.13 -0.04 3.15 3.26 3hz4A1 PHE 9 HB3 0.36 -0.05 -0.06 -0.04 3.06 3.28 3hz4A1 PHE 9 HD2 -0.00 -0.03 -0.22 -0.04 7.28 6.99 3hz4A1 PHE 9 HE2 -0.11 0.07 -0.18 -0.04 7.38 7.12 3hz4A1 PHE 9 HZ -0.16 0.08 -0.23 -0.04 7.32 6.97 3hz4A1 GLU 10 H 0.36 0.27 0.11 -0.55 8.60 8.79 3hz4A1 GLU 10 HA 0.15 0.09 0.65 -0.75 4.29 4.42 3hz4A1 GLU 10 HB2 0.12 0.05 -0.03 -0.04 2.09 2.18 3hz4A1 GLU 10 HB3 0.08 -0.05 0.04 -0.04 1.99 2.01 3hz4A1 GLU 10 HG2 0.05 -0.06 0.07 -0.04 2.34 2.35 3hz4A1 GLU 10 HG3 0.09 0.20 -0.47 -0.04 2.34 2.12 3hz4A1 ASP 11 H 0.05 0.16 0.10 -0.55 8.40 8.16 3hz4A1 ASP 11 HA 0.14 0.04 0.24 -0.75 4.63 4.30 3hz4A1 ASP 11 HB2 -0.04 0.09 0.16 -0.04 2.71 2.89 3hz4A1 ASP 11 HB3 0.23 0.06 0.14 -0.04 2.70 3.08 3hz4A1 THR 13 HA 0.11 -0.06 0.32 -0.75 4.39 4.01 3hz4A1 THR 13 HB 0.08 -0.01 0.14 -0.04 4.32 4.48 3hz4A1 THR 13 HG23 0.07 0.00 0.07 -0.04 1.22 1.32 3hz4A1 TRP 14 H 0.34 0.48 -1.27 -0.55 7.97 6.96 3hz4A1 TRP 14 HA -0.06 0.00 0.30 -0.75 4.62 4.11 3hz4A1 TRP 14 HB2 0.04 0.05 -0.06 -0.04 3.23 3.22 3hz4A1 TRP 14 HB3 0.06 0.05 0.10 -0.04 3.23 3.40 3hz4A1 TRP 14 HD1 0.04 -0.01 -0.25 -0.04 7.22 6.97 3hz4A1 TRP 14 HE1 0.17 0.11 -0.11 -0.04 10.20 10.32 3hz4A1 TRP 14 HE3 -0.08 -0.06 -0.19 -0.04 7.59 7.22 3hz4A1 TRP 14 HZ2 -0.85 0.09 -0.16 -0.04 7.44 6.49 3hz4A1 TRP 14 HZ3 -0.24 -0.02 -0.23 -0.04 7.13 6.60 3hz4A1 TRP 14 HH2 -0.32 0.05 -0.19 -0.04 7.19 6.69 3hz4A1 SER 15 H 0.25 0.18 -0.10 -0.55 8.46 8.25 3hz4A1 SER 15 HA 0.07 0.04 0.26 -0.75 4.49 4.12 3hz4A1 SER 15 HB2 0.18 0.04 0.07 -0.04 3.95 4.21 3hz4A1 SER 15 HB3 0.13 -0.01 0.11 -0.04 3.93 4.12 3hz4A1 GLN 16 H 0.02 0.10 -0.29 -0.55 8.47 7.76 3hz4A1 GLN 16 HA -0.03 0.07 0.47 -0.75 4.36 4.12 3hz4A1 GLN 16 HB2 0.02 -0.06 0.06 -0.04 2.15 2.12 3hz4A1 GLN 16 HB3 0.02 0.10 0.10 -0.04 2.02 2.20 3hz4A1 GLN 16 HG2 -0.01 0.07 -0.33 -0.04 2.40 2.08 3hz4A1 GLN 16 HG3 0.00 -0.03 -0.03 -0.04 2.39 2.29 3hz4A1 GLN 16 HE21 0.02 -0.03 -0.04 -0.04 6.97 6.88 3hz4A1 GLN 16 HE22 0.01 0.02 -0.09 -0.04 7.69 7.60 3hz4A1 GLN 17 H -0.13 0.44 -0.14 -0.55 8.47 8.09 3hz4A1 GLN 17 HA -0.08 0.07 0.27 -0.75 4.36 3.87 3hz4A1 GLN 17 HB2 -0.12 -0.00 0.03 -0.04 2.15 2.01 3hz4A1 GLN 17 HB3 0.15 -0.02 -0.03 -0.04 2.02 2.08 3hz4A1 GLN 17 HG2 0.03 -0.02 -0.08 -0.04 2.40 2.30 3hz4A1 GLN 17 HG3 0.06 0.08 -0.01 -0.04 2.39 2.48 3hz4A1 GLN 17 HE21 0.04 -0.03 -0.04 -0.04 6.97 6.90 3hz4A1 GLN 17 HE22 0.05 0.01 -0.04 -0.04 7.69 7.68 3hz4A1 VAL 18 H -0.62 0.55 -0.13 -0.55 8.24 7.48 3hz4A1 VAL 18 HA -0.69 0.24 0.85 -0.75 4.13 3.77 3hz4A1 VAL 18 HB -2.10 -0.03 0.02 -0.04 2.12 -0.03 3hz4A1 VAL 18 HG13 -1.37 0.03 -0.21 -0.04 0.97 -0.62 3hz4A1 VAL 18 HG23 -2.55 -0.03 -0.22 -0.04 0.95 -1.88 3hz4A1 GLU 19 H -0.39 0.12 0.09 -0.55 8.60 7.88 3hz4A1 GLU 19 HA -0.06 0.18 0.34 -0.75 4.29 3.98 3hz4A1 GLU 19 HB2 0.01 0.06 0.11 -0.04 2.09 2.23 3hz4A1 GLU 19 HB3 0.07 -0.03 0.11 -0.04 1.99 2.11 3hz4A1 GLU 19 HG2 0.18 0.16 0.04 -0.04 2.34 2.68 3hz4A1 GLU 19 HG3 -0.01 -0.09 0.04 -0.04 2.34 2.24 3hz4A1 ASP 20 H -0.12 0.26 -0.31 -0.55 8.40 7.69 3hz4A1 ASP 20 HA 0.00 0.15 0.85 -0.75 4.63 4.88 3hz4A1 ASP 20 HB2 -0.04 0.19 0.06 -0.04 2.71 2.88 3hz4A1 ASP 20 HB3 -0.01 -0.09 0.14 -0.04 2.70 2.70 3hz4A1 SER 21 H -0.13 0.38 -0.64 -0.55 8.46 7.52 3hz4A1 SER 21 HA -0.06 -0.08 0.61 -0.75 4.49 4.20 3hz4A1 SER 21 HB2 -0.17 0.12 0.02 -0.04 3.95 3.88 3hz4A1 SER 21 HB3 -0.16 0.21 -0.00 -0.04 3.93 3.94 3hz4A1 LYS 22 H -0.04 0.01 0.16 -0.55 8.42 8.00 3hz4A1 LYS 22 HA 0.00 0.05 0.54 -0.75 4.32 4.16 3hz4A1 LYS 22 HB2 -0.01 -0.05 0.21 -0.04 1.87 1.99 3hz4A1 LYS 22 HB3 -0.01 0.02 0.01 -0.04 1.79 1.77 3hz4A1 LYS 22 HG2 0.03 -0.05 0.03 -0.04 1.46 1.43 3hz4A1 LYS 22 HG3 0.06 0.01 0.06 -0.04 1.46 1.54 3hz4A1 LYS 22 HD2 0.01 -0.01 0.05 -0.04 1.69 1.71 3hz4A1 LYS 22 HD3 0.03 -0.07 0.02 -0.04 1.68 1.62 3hz4A1 LYS 22 HE2 0.05 -0.07 -0.03 -0.04 2.99 2.89 3hz4A1 LYS 22 HE3 0.04 0.06 -0.22 -0.04 2.99 2.83 3hz4A1 LYS 23 H -0.05 -0.06 0.09 -0.55 8.42 7.84 3hz4A1 LYS 23 HA -0.07 0.10 0.54 -0.75 4.32 4.13 3hz4A1 LYS 23 HB2 -0.05 -0.08 0.06 -0.04 1.87 1.76 3hz4A1 LYS 23 HB3 -0.04 0.17 0.05 -0.04 1.79 1.93 3hz4A1 LYS 23 HG2 -0.02 -0.14 0.04 -0.04 1.46 1.30 3hz4A1 LYS 23 HG3 -0.01 -0.05 0.01 -0.04 1.46 1.37 3hz4A1 LYS 23 HD2 0.00 0.23 -0.03 -0.04 1.69 1.85 3hz4A1 LYS 23 HD3 0.01 -0.09 0.02 -0.04 1.68 1.57 3hz4A1 LYS 23 HE2 0.03 0.32 -0.06 -0.04 2.99 3.24 3hz4A1 LYS 23 HE3 0.01 -0.14 -0.02 -0.04 2.99 2.80 3hz4A1 PRO 24 HA -0.12 0.29 0.71 -0.51 4.44 4.81 3hz4A1 PRO 24 HB2 -0.27 -0.05 0.01 -0.04 2.28 1.93 3hz4A1 PRO 24 HB3 -0.16 0.02 0.12 -0.04 2.02 1.96 3hz4A1 PRO 24 HG2 0.07 0.15 0.19 -0.04 2.03 2.40 3hz4A1 PRO 24 HG3 0.10 -0.05 0.16 -0.04 2.03 2.20 3hz4A1 PRO 24 HD2 -0.03 0.23 0.38 -0.04 3.68 4.22 3hz4A1 PRO 24 HD3 -0.05 0.08 0.28 -0.04 3.65 3.92 3hz4A1 VAL 25 H -0.28 0.48 0.34 -0.55 8.24 8.24 3hz4A1 VAL 25 HA -0.25 0.23 1.08 -0.75 4.13 4.43 3hz4A1 VAL 25 HB -0.23 -0.08 0.03 -0.04 2.12 1.81 3hz4A1 VAL 25 HG13 -0.23 -0.04 -0.22 -0.04 0.97 0.45 3hz4A1 VAL 25 HG23 -0.23 0.05 -0.13 -0.04 0.95 0.60 3hz4A1 VAL 26 H -0.43 0.84 0.37 -0.55 8.24 8.47 3hz4A1 VAL 26 HA -0.01 0.31 1.16 -0.75 4.13 4.84 3hz4A1 VAL 26 HB -0.13 0.01 0.12 -0.04 2.12 2.08 3hz4A1 VAL 26 HG13 -1.02 0.01 -0.11 -0.04 0.97 -0.19 3hz4A1 VAL 26 HG23 0.38 -0.03 -0.07 -0.04 0.95 1.19 3hz4A1 VAL 27 H 0.36 0.63 0.28 -0.55 8.24 8.96 3hz4A1 VAL 27 HA 0.37 0.39 0.88 -0.75 4.13 5.01 3hz4A1 VAL 27 HB 0.42 -0.00 -0.03 -0.04 2.12 2.47 3hz4A1 VAL 27 HG13 -0.01 -0.01 -0.17 -0.04 0.97 0.74 3hz4A1 VAL 27 HG23 0.13 0.02 -0.36 -0.04 0.95 0.69 3hz4A1 PHE 29 HA 0.05 0.01 0.44 -0.75 4.62 4.37 3hz4A1 PHE 29 HB2 -0.08 -0.04 0.28 -0.04 3.15 3.28 3hz4A1 PHE 29 HB3 -0.05 -0.08 -0.01 -0.04 3.06 2.88 3hz4A1 PHE 29 HD2 -0.01 0.13 -0.17 -0.04 7.28 7.19 3hz4A1 PHE 29 HE2 0.01 -0.03 -0.27 -0.04 7.38 7.05 3hz4A1 PHE 29 HZ -0.04 0.04 -0.19 -0.04 7.32 7.10 3hz4A1 TYR 30 H 0.02 0.52 0.37 -0.55 8.29 8.65 3hz4A1 TYR 30 HA -0.03 0.09 0.96 -0.75 4.56 4.83 3hz4A1 TYR 30 HB2 -0.02 -0.01 0.05 -0.04 3.06 3.04 3hz4A1 TYR 30 HB3 -0.08 0.12 -0.10 -0.04 2.98 2.89 3hz4A1 TYR 30 HD2 -0.03 0.02 -0.24 -0.04 7.15 6.85 3hz4A1 TYR 30 HE2 -0.00 -0.01 -0.31 -0.04 6.85 6.48 3hz4A1 SER 31 H 0.10 0.26 0.21 -0.55 8.46 8.49 3hz4A1 SER 31 HA -0.22 0.10 0.80 -0.75 4.49 4.41 3hz4A1 SER 31 HB2 -0.05 0.08 -0.01 -0.04 3.95 3.93 3hz4A1 SER 31 HB3 0.01 -0.00 0.10 -0.04 3.93 3.99 3hz4A1 PRO 32 HA 0.17 0.15 0.38 -0.51 4.44 4.63 3hz4A1 PRO 32 HB2 0.03 0.04 -0.03 -0.04 2.28 2.28 3hz4A1 PRO 32 HB3 0.08 0.09 0.07 -0.04 2.02 2.22 3hz4A1 PRO 32 HG2 -0.00 0.07 0.06 -0.04 2.03 2.12 3hz4A1 PRO 32 HG3 0.09 0.08 0.05 -0.04 2.03 2.21 3hz4A1 PRO 32 HD2 -0.05 0.09 0.20 -0.04 3.68 3.89 3hz4A1 PRO 32 HD3 -0.19 0.05 0.22 -0.04 3.65 3.69 3hz4A1 ALA 33 H 0.01 0.01 -0.32 -0.55 8.40 7.56 3hz4A1 ALA 33 HA 0.00 0.16 0.48 -0.75 4.34 4.23 3hz4A1 ALA 33 HB3 -0.00 -0.00 0.04 -0.04 1.41 1.41 3hz4A1 CYS 34 H 0.04 0.45 -0.36 -0.55 8.50 8.08 3hz4A1 CYS 34 HA -0.01 0.19 0.38 -0.75 4.58 4.39 3hz4A1 CYS 34 HB2 0.05 0.00 0.05 -0.04 2.97 3.03 3hz4A1 CYS 34 HB3 0.07 0.10 0.23 -0.04 2.97 3.34 3hz4A1 PRO 35 HA -0.11 0.12 0.42 -0.51 4.44 4.35 3hz4A1 PRO 35 HB2 -0.40 0.03 0.05 -0.04 2.28 1.92 3hz4A1 PRO 35 HB3 -0.20 0.06 0.14 -0.04 2.02 1.98 3hz4A1 PRO 35 HG2 -1.29 0.00 0.10 -0.04 2.03 0.80 3hz4A1 PRO 35 HG3 -0.37 0.06 0.12 -0.04 2.03 1.80 3hz4A1 PRO 35 HD2 -0.16 0.03 0.28 -0.04 3.68 3.79 3hz4A1 PRO 35 HD3 -0.13 0.31 0.32 -0.04 3.65 4.10 3hz4A1 TYR 36 H -0.14 0.04 -0.37 -0.55 8.29 7.27 3hz4A1 TYR 36 HA 0.06 0.10 0.42 -0.75 4.56 4.39 3hz4A1 TYR 36 HB2 0.03 0.08 0.09 -0.04 3.06 3.22 3hz4A1 TYR 36 HB3 0.05 -0.03 0.11 -0.04 2.98 3.07 3hz4A1 TYR 36 HD2 0.03 0.04 0.06 -0.04 7.15 7.23 3hz4A1 TYR 36 HE2 0.01 0.02 0.03 -0.04 6.85 6.87 3hz4A1 CYS 37 H 0.13 -0.03 -0.11 -0.55 8.50 7.94 3hz4A1 CYS 37 HA 0.12 0.12 0.55 -0.75 4.58 4.62 3hz4A1 CYS 37 HB2 0.10 0.16 0.16 -0.04 2.97 3.35 3hz4A1 CYS 37 HB3 0.11 0.05 -0.00 -0.04 2.97 3.09 3hz4A1 LYS 38 H 0.04 0.29 -0.23 -0.55 8.42 7.97 3hz4A1 LYS 38 HA 0.03 0.03 0.39 -0.75 4.32 4.01 3hz4A1 LYS 38 HB2 0.01 0.02 0.06 -0.04 1.87 1.92 3hz4A1 LYS 38 HB3 -0.00 0.07 0.08 -0.04 1.79 1.90 3hz4A1 LYS 38 HG2 0.01 0.01 -0.05 -0.04 1.46 1.39 3hz4A1 LYS 38 HG3 0.00 -0.02 0.01 -0.04 1.46 1.40 3hz4A1 LYS 38 HD2 -0.01 -0.01 -0.03 -0.04 1.69 1.60 3hz4A1 LYS 38 HD3 -0.01 0.02 -0.04 -0.04 1.68 1.61 3hz4A1 LYS 38 HE2 -0.01 -0.02 -0.03 -0.04 2.99 2.89 3hz4A1 LYS 38 HE3 -0.01 0.00 -0.03 -0.04 2.99 2.92 3hz4A1 ALA 39 H 0.07 0.33 -0.24 -0.55 8.40 8.02 3hz4A1 ALA 39 HA 0.11 -0.01 0.34 -0.75 4.34 4.03 3hz4A1 ALA 39 HB3 0.15 0.00 0.16 -0.04 1.41 1.68 3hz4A1 GLU 41 HA 0.17 -0.12 0.31 -0.75 4.29 3.90 3hz4A1 GLU 41 HB2 0.03 0.05 0.07 -0.04 2.09 2.21 3hz4A1 GLU 41 HB3 0.02 0.13 0.08 -0.04 1.99 2.17 3hz4A1 GLU 41 HG2 -0.03 -0.02 -0.06 -0.04 2.34 2.20 3hz4A1 GLU 41 HG3 0.01 -0.05 -0.26 -0.04 2.34 2.00 3hz4A1 PRO 42 HA -0.15 0.05 0.53 -0.51 4.44 4.36 3hz4A1 PRO 42 HB2 -0.83 -0.01 0.11 -0.04 2.28 1.52 3hz4A1 PRO 42 HB3 -0.33 -0.02 0.11 -0.04 2.02 1.73 3hz4A1 PRO 42 HG2 -0.18 0.04 0.09 -0.04 2.03 1.94 3hz4A1 PRO 42 HG3 -0.12 -0.02 0.07 -0.04 2.03 1.92 3hz4A1 PRO 42 HD2 -0.04 0.30 -0.07 -0.04 3.68 3.83 3hz4A1 PRO 42 HD3 -0.02 0.28 0.00 -0.04 3.65 3.87 3hz4A1 TYR 43 H -0.17 0.32 -0.03 -0.55 8.29 7.85 3hz4A1 TYR 43 HA -0.40 0.04 0.51 -0.75 4.56 3.95 3hz4A1 TYR 43 HB2 -0.01 0.09 0.02 -0.04 3.06 3.12 3hz4A1 TYR 43 HB3 -0.32 -0.04 0.04 -0.04 2.98 2.62 3hz4A1 TYR 43 HD2 -0.03 0.08 0.05 -0.04 7.15 7.20 3hz4A1 TYR 43 HE2 0.04 0.06 0.07 -0.04 6.85 6.98 3hz4A1 PHE 44 H 0.28 0.19 -0.20 -0.55 8.34 8.07 3hz4A1 PHE 44 HA 0.15 0.04 0.42 -0.75 4.62 4.47 3hz4A1 PHE 44 HB2 0.30 0.01 0.06 -0.04 3.15 3.48 3hz4A1 PHE 44 HB3 0.13 0.13 0.07 -0.04 3.06 3.35 3hz4A1 PHE 44 HD2 0.22 -0.01 -0.10 -0.04 7.28 7.35 3hz4A1 PHE 44 HE2 0.32 -0.02 -0.18 -0.04 7.38 7.46 3hz4A1 PHE 44 HZ 0.34 0.15 0.02 -0.04 7.32 7.79 3hz4A1 GLU 45 H 0.05 0.58 -0.21 -0.55 8.60 8.47 3hz4A1 GLU 45 HA -0.21 0.06 0.47 -0.75 4.29 3.86 3hz4A1 GLU 45 HB2 -0.09 0.09 0.15 -0.04 2.09 2.21 3hz4A1 GLU 45 HB3 -0.10 -0.08 -0.00 -0.04 1.99 1.76 3hz4A1 GLU 45 HG2 -0.03 0.05 0.00 -0.04 2.34 2.32 3hz4A1 GLU 45 HG3 0.07 0.02 0.00 -0.04 2.34 2.40 3hz4A1 GLU 46 H -0.24 0.49 -0.03 -0.55 8.60 8.27 3hz4A1 GLU 46 HA -0.15 0.03 0.59 -0.75 4.29 4.00 3hz4A1 GLU 46 HB2 -0.11 -0.06 0.11 -0.04 2.09 2.00 3hz4A1 GLU 46 HB3 -0.21 0.09 0.15 -0.04 1.99 1.98 3hz4A1 GLU 46 HG2 -0.58 -0.00 0.15 -0.04 2.34 1.86 3hz4A1 GLU 46 HG3 -0.34 0.04 -0.17 -0.04 2.34 1.83 3hz4A1 TYR 47 H -0.36 0.64 -0.12 -0.55 8.29 7.91 3hz4A1 TYR 47 HA -0.01 -0.01 0.46 -0.75 4.56 4.24 3hz4A1 TYR 47 HB2 0.03 0.11 0.05 -0.04 3.06 3.21 3hz4A1 TYR 47 HB3 0.20 -0.01 -0.01 -0.04 2.98 3.13 3hz4A1 TYR 47 HD2 0.09 0.00 -0.19 -0.04 7.15 7.02 3hz4A1 TYR 47 HE2 0.08 -0.01 -0.04 -0.04 6.85 6.84 3hz4A1 ALA 48 H -0.49 0.62 -0.11 -0.55 8.40 7.87 3hz4A1 ALA 48 HA -2.55 0.04 0.46 -0.75 4.34 1.53 3hz4A1 ALA 48 HB3 -0.70 0.03 0.03 -0.04 1.41 0.73 3hz4A1 LYS 49 H -0.28 0.43 -0.23 -0.55 8.42 7.78 3hz4A1 LYS 49 HA -0.17 0.08 0.59 -0.75 4.32 4.06 3hz4A1 LYS 49 HB2 -0.14 0.02 0.16 -0.04 1.87 1.88 3hz4A1 LYS 49 HB3 -0.13 0.04 0.15 -0.04 1.79 1.81 3hz4A1 LYS 49 HG2 -0.10 0.01 -0.01 -0.04 1.46 1.31 3hz4A1 LYS 49 HG3 -0.09 -0.08 0.06 -0.04 1.46 1.30 3hz4A1 LYS 49 HD2 -0.08 -0.00 -0.04 -0.04 1.69 1.53 3hz4A1 LYS 49 HD3 -0.07 -0.05 -0.00 -0.04 1.68 1.52 3hz4A1 LYS 49 HE2 -0.08 0.02 0.02 -0.04 2.99 2.91 3hz4A1 LYS 49 HE3 -0.06 -0.05 0.00 -0.04 2.99 2.84 3hz4A1 GLU 50 H -0.14 0.67 0.06 -0.55 8.60 8.64 3hz4A1 GLU 50 HA -0.20 -0.05 0.35 -0.75 4.29 3.63 3hz4A1 GLU 50 HB2 -0.11 0.02 0.13 -0.04 2.09 2.09 3hz4A1 GLU 50 HB3 -0.32 0.08 0.10 -0.04 1.99 1.81 3hz4A1 GLU 50 HG2 -0.86 0.02 -0.12 -0.04 2.34 1.34 3hz4A1 GLU 50 HG3 -0.28 -0.06 0.05 -0.04 2.34 2.01 3hz4A1 TYR 51 H -0.10 0.62 -0.31 -0.55 8.29 7.95 3hz4A1 TYR 51 HA 0.02 0.15 0.96 -0.75 4.56 4.94 3hz4A1 TYR 51 HB2 0.23 0.13 0.02 -0.04 3.06 3.41 3hz4A1 TYR 51 HB3 0.20 -0.06 0.12 -0.04 2.98 3.20 3hz4A1 TYR 51 HD2 0.05 0.11 0.01 -0.04 7.15 7.27 3hz4A1 TYR 51 HE2 -0.09 -0.06 -0.03 -0.04 6.85 6.63 3hz4A1 GLY 52 H -0.06 0.41 -0.28 -0.55 8.43 7.95 3hz4A1 GLY 52 HA2 0.12 0.13 0.35 -0.51 4.01 4.10 3hz4A1 GLY 52 HA3 -0.01 0.00 0.37 -0.51 4.01 3.87 3hz4A1 SER 53 H 0.04 0.09 -0.31 -0.55 8.46 7.74 3hz4A1 SER 53 HA 0.04 0.09 0.47 -0.75 4.49 4.34 3hz4A1 SER 53 HB2 0.02 -0.03 0.10 -0.04 3.95 4.00 3hz4A1 SER 53 HB3 0.01 -0.05 0.06 -0.04 3.93 3.92 3hz4A1 SER 54 H 0.15 0.46 -0.17 -0.55 8.46 8.35 3hz4A1 SER 54 HA 0.07 0.08 0.65 -0.75 4.49 4.53 3hz4A1 SER 54 HB2 0.20 0.12 0.04 -0.04 3.95 4.27 3hz4A1 SER 54 HB3 0.11 -0.02 0.07 -0.04 3.93 4.05 3hz4A1 ALA 55 H 0.18 0.34 0.00 -0.55 8.40 8.37 3hz4A1 ALA 55 HA -0.04 0.17 0.79 -0.75 4.34 4.51 3hz4A1 ALA 55 HB3 -0.18 -0.01 -0.16 -0.04 1.41 1.02 3hz4A1 VAL 56 H -0.10 0.71 0.32 -0.55 8.24 8.61 3hz4A1 VAL 56 HA 0.10 0.14 0.92 -0.75 4.13 4.54 3hz4A1 VAL 56 HB -0.03 0.01 0.15 -0.04 2.12 2.21 3hz4A1 VAL 56 HG13 0.13 -0.01 -0.04 -0.04 0.97 1.01 3hz4A1 VAL 56 HG23 -0.00 0.00 0.03 -0.04 0.95 0.93 3hz4A1 PHE 57 H 0.26 0.27 0.25 -0.55 8.34 8.57 3hz4A1 PHE 57 HA 0.14 0.29 0.98 -0.75 4.62 5.27 3hz4A1 PHE 57 HB2 -0.08 0.07 0.12 -0.04 3.15 3.22 3hz4A1 PHE 57 HB3 -0.19 -0.04 0.00 -0.04 3.06 2.80 3hz4A1 PHE 57 HD2 -0.37 0.04 -0.20 -0.04 7.28 6.71 3hz4A1 PHE 57 HE2 0.02 -0.01 -0.23 -0.04 7.38 7.12 3hz4A1 PHE 57 HZ 0.06 -0.02 -0.18 -0.04 7.32 7.14 3hz4A1 GLY 58 H 0.49 0.63 0.40 -0.55 8.43 9.40 3hz4A1 GLY 58 HA2 -0.05 0.14 0.77 -0.51 4.01 4.36 3hz4A1 GLY 58 HA3 -0.33 -0.05 0.28 -0.51 4.01 3.40 3hz4A1 ARG 59 H -0.02 0.64 0.38 -0.55 8.46 8.91 3hz4A1 ARG 59 HA 0.09 0.14 0.83 -0.75 4.34 4.65 3hz4A1 ARG 59 HB2 0.03 0.00 0.04 -0.04 1.90 1.94 3hz4A1 ARG 59 HB3 -0.05 -0.07 -0.02 -0.04 1.80 1.62 3hz4A1 ARG 59 HG2 -0.07 0.08 -0.12 -0.04 1.67 1.52 3hz4A1 ARG 59 HG3 0.15 0.03 -0.23 -0.04 1.67 1.57 3hz4A1 ARG 59 HD2 -0.59 -0.05 -0.08 -0.04 3.22 2.47 3hz4A1 ARG 59 HD3 -0.09 0.05 -0.09 -0.04 3.22 3.05 3hz4A1 ILE 60 H 0.13 0.32 0.20 -0.55 8.25 8.35 3hz4A1 ILE 60 HA 0.17 0.26 0.75 -0.75 4.18 4.61 3hz4A1 ILE 60 HB 0.30 0.03 -0.20 -0.04 1.89 1.98 3hz4A1 ILE 60 HG12 -0.03 -0.02 -0.22 -0.04 1.49 1.18 3hz4A1 ILE 60 HG13 0.08 0.11 -0.01 -0.04 1.21 1.35 3hz4A1 ILE 60 HG23 -0.54 0.00 -0.08 -0.04 0.93 0.27 3hz4A1 ILE 60 HD13 0.06 -0.05 -0.29 -0.04 0.88 0.55 3hz4A1 ASN 61 H -0.05 0.25 0.10 -0.55 8.53 8.28 3hz4A1 ASN 61 HA -1.08 0.22 0.69 -0.75 4.76 3.84 3hz4A1 ASN 61 HB2 -0.31 0.09 0.08 -0.04 2.88 2.70 3hz4A1 ASN 61 HB3 -0.15 0.01 0.18 -0.04 2.79 2.78 3hz4A1 ASN 61 HD21 -0.10 -0.01 0.03 -0.04 7.03 6.91 3hz4A1 ASN 61 HD22 -0.07 0.09 0.02 -0.04 7.74 7.74 3hz4A1 ILE 62 H -0.26 0.76 0.37 -0.55 8.25 8.58 3hz4A1 ILE 62 HA -0.06 0.14 0.45 -0.75 4.18 3.96 3hz4A1 ILE 62 HB -0.02 0.03 -0.04 -0.04 1.89 1.83 3hz4A1 ILE 62 HG12 -0.01 0.04 -0.25 -0.04 1.49 1.23 3hz4A1 ILE 62 HG13 -0.09 0.25 -0.06 -0.04 1.21 1.27 3hz4A1 ILE 62 HG23 0.17 0.03 -0.10 -0.04 0.93 0.99 3hz4A1 ILE 62 HD13 -0.05 -0.01 -0.31 -0.04 0.88 0.47 3hz4A1 ALA 63 H -0.15 0.09 -0.05 -0.55 8.40 7.75 3hz4A1 ALA 63 HA -0.07 0.12 0.47 -0.75 4.34 4.10 3hz4A1 ALA 63 HB3 -0.08 -0.00 0.09 -0.04 1.41 1.38 3hz4A1 THR 64 H -0.12 0.09 -0.48 -0.55 8.28 7.22 3hz4A1 THR 64 HA -0.12 0.16 0.49 -0.75 4.39 4.17 3hz4A1 THR 64 HB -0.10 -0.10 0.01 -0.04 4.32 4.09 3hz4A1 THR 64 HG23 -0.07 0.02 -0.06 -0.04 1.22 1.07 3hz4A1 ASN 65 H -0.11 0.12 -0.17 -0.55 8.53 7.82 3hz4A1 ASN 65 HA -0.19 0.16 0.99 -0.75 4.76 4.97 3hz4A1 ASN 65 HB2 -0.06 0.27 0.12 -0.04 2.88 3.17 3hz4A1 ASN 65 HB3 -0.05 -0.16 0.14 -0.04 2.79 2.68 3hz4A1 ASN 65 HD21 -0.02 0.05 -0.01 -0.04 7.03 7.01 3hz4A1 ASN 65 HD22 -0.07 0.19 0.03 -0.04 7.74 7.85 3hz4A1 PRO 66 HA -0.04 0.15 0.36 -0.51 4.44 4.40 3hz4A1 PRO 66 HB2 0.01 0.03 -0.03 -0.04 2.28 2.25 3hz4A1 PRO 66 HB3 -0.07 0.11 0.05 -0.04 2.02 2.06 3hz4A1 PRO 66 HG2 -0.64 -0.04 0.05 -0.04 2.03 1.35 3hz4A1 PRO 66 HG3 -0.26 0.09 0.01 -0.04 2.03 1.82 3hz4A1 PRO 66 HD2 -0.39 0.19 -0.08 -0.04 3.68 3.36 3hz4A1 PRO 66 HD3 -0.20 0.20 -0.29 -0.04 3.65 3.32 3hz4A1 TRP 67 H -0.16 0.11 -0.19 -0.55 7.97 7.18 3hz4A1 TRP 67 HA -0.08 0.12 0.34 -0.75 4.62 4.26 3hz4A1 TRP 67 HB2 -0.05 -0.04 0.09 -0.04 3.23 3.19 3hz4A1 TRP 67 HB3 -0.07 0.07 0.04 -0.04 3.23 3.23 3hz4A1 TRP 67 HD1 -0.04 0.01 -0.14 -0.04 7.22 7.01 3hz4A1 TRP 67 HE1 -0.02 0.02 -0.02 -0.04 10.20 10.14 3hz4A1 TRP 67 HE3 -0.01 -0.00 0.04 -0.04 7.59 7.58 3hz4A1 TRP 67 HZ2 -0.01 0.01 0.01 -0.04 7.44 7.40 3hz4A1 TRP 67 HZ3 0.01 0.01 0.01 -0.04 7.13 7.12 3hz4A1 TRP 67 HH2 -0.00 0.01 0.01 -0.04 7.19 7.16 3hz4A1 THR 68 H -0.01 0.10 -0.16 -0.55 8.28 7.66 3hz4A1 THR 68 HA -0.23 0.15 0.60 -0.75 4.39 4.16 3hz4A1 THR 68 HB -1.09 0.07 0.00 -0.04 4.32 3.25 3hz4A1 THR 68 HG23 -0.21 0.00 -0.08 -0.04 1.22 0.89 3hz4A1 ALA 69 H 0.01 0.29 -0.12 -0.55 8.40 8.04 3hz4A1 ALA 69 HA -0.09 0.04 0.42 -0.75 4.34 3.96 3hz4A1 ALA 69 HB3 -0.00 0.05 0.06 -0.04 1.41 1.48 3hz4A1 GLU 70 H -0.00 0.36 -0.35 -0.55 8.60 8.06 3hz4A1 GLU 70 HA -0.05 0.05 0.32 -0.75 4.29 3.86 3hz4A1 GLU 70 HB2 0.05 0.08 0.17 -0.04 2.09 2.34 3hz4A1 GLU 70 HB3 -0.02 -0.02 -0.07 -0.04 1.99 1.84 3hz4A1 GLU 70 HG2 0.01 -0.03 -0.00 -0.04 2.34 2.28 3hz4A1 GLU 70 HG3 0.03 0.04 0.02 -0.04 2.34 2.38 3hz4A1 LYS 71 H -0.13 0.48 -0.01 -0.55 8.42 8.21 3hz4A1 LYS 71 HA -0.23 0.00 0.48 -0.75 4.32 3.82 3hz4A1 LYS 71 HB2 -0.25 0.07 0.21 -0.04 1.87 1.85 3hz4A1 LYS 71 HB3 -0.63 0.15 0.11 -0.04 1.79 1.38 3hz4A1 LYS 71 HG2 -0.72 0.05 -0.06 -0.04 1.46 0.69 3hz4A1 LYS 71 HG3 -0.27 -0.05 0.06 -0.04 1.46 1.16 3hz4A1 LYS 71 HD2 -0.26 -0.08 -0.01 -0.04 1.69 1.30 3hz4A1 LYS 71 HD3 -0.50 0.04 -0.06 -0.04 1.68 1.12 3hz4A1 LYS 71 HE2 -0.03 -0.05 -0.01 -0.04 2.99 2.86 3hz4A1 LYS 71 HE3 0.16 -0.03 -0.03 -0.04 2.99 3.05 3hz4A1 TYR 72 H -0.17 0.28 -0.48 -0.55 8.29 7.37 3hz4A1 TYR 72 HA -0.03 0.16 0.68 -0.75 4.56 4.62 3hz4A1 TYR 72 HB2 -0.25 0.00 -0.03 -0.04 3.06 2.73 3hz4A1 TYR 72 HB3 -0.12 -0.02 0.03 -0.04 2.98 2.82 3hz4A1 TYR 72 HD2 0.01 0.07 -0.06 -0.04 7.15 7.12 3hz4A1 TYR 72 HE2 0.02 -0.04 -0.06 -0.04 6.85 6.73 3hz4A1 GLY 73 H -0.10 0.30 -0.26 -0.55 8.43 7.83 3hz4A1 GLY 73 HA2 -0.08 0.01 0.29 -0.51 4.01 3.73 3hz4A1 GLY 73 HA3 -0.07 -0.01 0.34 -0.51 4.01 3.76 3hz4A1 VAL 74 H -0.16 0.54 0.00 -0.55 8.24 8.07 3hz4A1 VAL 74 HA -0.21 0.06 0.56 -0.75 4.13 3.78 3hz4A1 VAL 74 HB -0.30 -0.09 0.13 -0.04 2.12 1.83 3hz4A1 VAL 74 HG13 -0.23 -0.01 -0.10 -0.04 0.97 0.59 3hz4A1 VAL 74 HG23 -0.98 0.02 -0.15 -0.04 0.95 -0.21 3hz4A1 GLN 75 H -0.11 0.16 0.18 -0.55 8.47 8.15 3hz4A1 GLN 75 HA -0.06 0.17 0.75 -0.75 4.36 4.47 3hz4A1 GLN 75 HB2 -0.07 0.01 0.02 -0.04 2.15 2.08 3hz4A1 GLN 75 HB3 -0.05 -0.05 0.08 -0.04 2.02 1.96 3hz4A1 GLN 75 HG2 -0.05 0.00 -0.18 -0.04 2.40 2.13 3hz4A1 GLN 75 HG3 -0.07 0.21 -0.26 -0.04 2.39 2.24 3hz4A1 GLN 75 HE21 -0.04 -0.05 -0.03 -0.04 6.97 6.82 3hz4A1 GLN 75 HE22 -0.04 0.04 -0.06 -0.04 7.69 7.59 3hz4A1 GLY 76 H -0.09 0.23 0.04 -0.55 8.43 8.07 3hz4A1 GLY 76 HA2 -0.03 0.07 0.45 -0.51 4.01 3.99 3hz4A1 GLY 76 HA3 -0.04 0.04 0.22 -0.51 4.01 3.72 3hz4A1 THR 77 H 0.00 0.26 0.13 -0.55 8.28 8.12 3hz4A1 THR 77 HA -0.02 0.20 0.52 -0.75 4.39 4.33 3hz4A1 THR 77 HB 0.01 -0.05 -0.11 -0.04 4.32 4.14 3hz4A1 THR 77 HG23 0.06 -0.02 -0.01 -0.04 1.22 1.20 3hz4A1 PRO 78 HA -0.09 0.33 0.60 -0.51 4.44 4.77 3hz4A1 PRO 78 HB2 -0.72 0.15 -0.07 -0.04 2.28 1.61 3hz4A1 PRO 78 HB3 -0.09 -0.07 0.08 -0.04 2.02 1.91 3hz4A1 PRO 78 HG2 0.04 0.20 -0.23 -0.04 2.03 2.01 3hz4A1 PRO 78 HG3 0.16 0.14 -0.23 -0.04 2.03 2.06 3hz4A1 PRO 78 HD2 0.05 -0.07 0.16 -0.04 3.68 3.79 3hz4A1 PRO 78 HD3 0.16 -0.13 -0.07 -0.04 3.65 3.58 3hz4A1 THR 79 H -0.15 0.67 0.40 -0.55 8.28 8.66 3hz4A1 THR 79 HA -0.16 0.14 0.92 -0.75 4.39 4.53 3hz4A1 THR 79 HB -0.09 -0.03 0.21 -0.04 4.32 4.37 3hz4A1 THR 79 HG23 -0.18 -0.01 -0.16 -0.04 1.22 0.83 3hz4A1 PHE 80 H 0.03 0.58 0.32 -0.55 8.34 8.72 3hz4A1 PHE 80 HA 0.22 0.44 1.01 -0.75 4.62 5.54 3hz4A1 PHE 80 HB2 0.22 -0.08 0.11 -0.04 3.15 3.35 3hz4A1 PHE 80 HB3 0.46 0.01 0.01 -0.04 3.06 3.50 3hz4A1 PHE 80 HD2 0.12 0.07 -0.09 -0.04 7.28 7.35 3hz4A1 PHE 80 HE2 0.03 0.07 -0.09 -0.04 7.38 7.35 3hz4A1 PHE 80 HZ 0.15 0.01 -0.08 -0.04 7.32 7.35 3hz4A1 LYS 81 H 0.44 0.62 0.33 -0.55 8.42 9.26 3hz4A1 LYS 81 HA 0.06 0.22 0.99 -0.75 4.32 4.84 3hz4A1 LYS 81 HB2 0.50 0.00 -0.06 -0.04 1.87 2.27 3hz4A1 LYS 81 HB3 -0.08 0.00 -0.12 -0.04 1.79 1.55 3hz4A1 LYS 81 HG2 -0.17 0.11 0.16 -0.04 1.46 1.52 3hz4A1 LYS 81 HG3 -0.08 -0.04 -0.18 -0.04 1.46 1.11 3hz4A1 LYS 81 HD2 -0.17 -0.04 -0.11 -0.04 1.69 1.33 3hz4A1 LYS 81 HD3 -0.23 -0.02 -0.10 -0.04 1.68 1.28 3hz4A1 LYS 81 HE2 -0.03 0.01 -0.03 -0.04 2.99 2.90 3hz4A1 LYS 81 HE3 -0.23 -0.02 -0.05 -0.04 2.99 2.65 3hz4A1 PHE 82 H 0.29 0.47 0.32 -0.55 8.34 8.87 3hz4A1 PHE 82 HA 0.19 0.31 1.05 -0.75 4.62 5.41 3hz4A1 PHE 82 HB2 0.38 -0.05 -0.10 -0.04 3.15 3.34 3hz4A1 PHE 82 HB3 0.27 -0.12 0.10 -0.04 3.06 3.27 3hz4A1 PHE 82 HD2 -0.02 -0.08 -0.31 -0.04 7.28 6.83 3hz4A1 PHE 82 HE2 -0.09 0.01 -0.06 -0.04 7.38 7.19 3hz4A1 PHE 82 HZ -0.08 0.02 0.02 -0.04 7.32 7.24 3hz4A1 PHE 83 H -0.04 0.75 0.38 -0.55 8.34 8.87 3hz4A1 PHE 83 HA 0.14 0.20 0.90 -0.75 4.62 5.10 3hz4A1 PHE 83 HB2 -0.16 -0.05 0.02 -0.04 3.15 2.93 3hz4A1 PHE 83 HB3 -0.04 0.17 -0.38 -0.04 3.06 2.76 3hz4A1 PHE 83 HD2 0.01 0.14 -0.35 -0.04 7.28 7.04 3hz4A1 PHE 83 HE2 -0.04 -0.01 -0.16 -0.04 7.38 7.13 3hz4A1 PHE 83 HZ -0.64 -0.04 -0.15 -0.04 7.32 6.45 3hz4A1 CYS 84 H 0.22 0.81 0.17 -0.55 8.50 9.15 3hz4A1 CYS 84 HA 0.10 0.14 0.91 -0.75 4.58 4.97 3hz4A1 CYS 84 HB2 0.19 0.05 -0.03 -0.04 2.97 3.14 3hz4A1 CYS 84 HB3 0.17 -0.03 -0.18 -0.04 2.97 2.89 3hz4A1 HIS 85 H -0.28 0.15 0.05 -0.55 8.41 7.78 3hz4A1 HIS 85 HA 0.04 0.26 0.28 -0.75 4.63 4.44 3hz4A1 HIS 85 HB2 0.06 0.02 0.10 -0.04 3.26 3.40 3hz4A1 HIS 85 HB3 0.05 -0.06 0.24 -0.04 3.20 3.38 3hz4A1 HIS 85 HD2 0.02 0.06 0.08 -0.04 6.97 7.09 3hz4A1 HIS 85 HE1 0.04 -0.07 0.03 -0.04 7.75 7.70 3hz4A1 GLY 86 H 0.18 -0.00 0.17 -0.55 8.43 8.22 3hz4A1 GLY 86 HA2 0.06 0.31 0.51 -0.51 4.01 4.37 3hz4A1 GLY 86 HA3 0.11 -0.04 0.43 -0.51 4.01 4.00 3hz4A1 ARG 87 H 0.22 0.65 -0.33 -0.55 8.46 8.44 3hz4A1 ARG 87 HA 0.33 0.12 0.41 -0.75 4.34 4.45 3hz4A1 ARG 87 HB2 0.16 0.06 0.06 -0.04 1.90 2.14 3hz4A1 ARG 87 HB3 0.15 0.12 -0.09 -0.04 1.80 1.94 3hz4A1 ARG 87 HG2 0.17 0.02 -0.09 -0.04 1.67 1.73 3hz4A1 ARG 87 HG3 0.15 -0.12 -0.11 -0.04 1.67 1.55 3hz4A1 ARG 87 HD2 0.09 -0.06 -0.03 -0.04 3.22 3.18 3hz4A1 ARG 87 HD3 0.10 -0.02 -0.03 -0.04 3.22 3.23 3hz4A1 PRO 88 HA -0.54 0.16 0.48 -0.51 4.44 4.04 3hz4A1 PRO 88 HB2 -0.07 0.01 -0.07 -0.04 2.28 2.11 3hz4A1 PRO 88 HB3 -0.43 0.01 0.04 -0.04 2.02 1.60 3hz4A1 PRO 88 HG2 0.21 0.03 0.05 -0.04 2.03 2.28 3hz4A1 PRO 88 HG3 0.29 0.03 0.05 -0.04 2.03 2.36 3hz4A1 PRO 88 HD2 0.18 0.10 0.16 -0.04 3.68 4.07 3hz4A1 PRO 88 HD3 0.40 0.16 0.24 -0.04 3.65 4.42 3hz4A1 VAL 89 H 0.01 0.50 0.46 -0.55 8.24 8.66 3hz4A1 VAL 89 HA 0.07 0.17 0.84 -0.75 4.13 4.46 3hz4A1 VAL 89 HB 0.13 0.07 -0.12 -0.04 2.12 2.15 3hz4A1 VAL 89 HG13 0.16 0.03 -0.15 -0.04 0.97 0.97 3hz4A1 VAL 89 HG23 0.05 -0.02 0.00 -0.04 0.95 0.95 3hz4A1 TRP 90 H 0.13 0.21 0.32 -0.55 7.97 8.09 3hz4A1 TRP 90 HA -0.02 0.11 0.77 -0.75 4.62 4.73 3hz4A1 TRP 90 HB2 -0.06 0.11 -0.21 -0.04 3.23 3.02 3hz4A1 TRP 90 HB3 -0.02 -0.04 -0.06 -0.04 3.23 3.07 3hz4A1 TRP 90 HD1 -0.02 0.01 0.04 -0.04 7.22 7.21 3hz4A1 TRP 90 HE1 0.01 -0.05 -0.06 -0.04 10.20 10.06 3hz4A1 TRP 90 HE3 0.18 -0.09 -0.29 -0.04 7.59 7.34 3hz4A1 TRP 90 HZ2 0.06 -0.05 -0.17 -0.04 7.44 7.24 3hz4A1 TRP 90 HZ3 0.25 -0.02 -0.32 -0.04 7.13 7.00 3hz4A1 TRP 90 HH2 0.11 -0.04 -0.14 -0.04 7.19 7.08 3hz4A1 GLU 91 H -0.87 0.28 0.23 -0.55 8.60 7.69 3hz4A1 GLU 91 HA -0.91 0.29 0.60 -0.75 4.29 3.52 3hz4A1 GLU 91 HB2 -0.29 0.08 0.19 -0.04 2.09 2.03 3hz4A1 GLU 91 HB3 -0.31 -0.06 -0.05 -0.04 1.99 1.54 3hz4A1 GLU 91 HG2 -0.33 -0.09 -0.49 -0.04 2.34 1.39 3hz4A1 GLU 91 HG3 -0.28 0.03 -0.12 -0.04 2.34 1.94 3hz4A1 GLN 92 H -0.66 0.63 0.31 -0.55 8.47 8.21 3hz4A1 GLN 92 HA -0.26 0.09 0.57 -0.75 4.36 4.00 3hz4A1 GLN 92 HB2 0.02 0.04 -0.01 -0.04 2.15 2.16 3hz4A1 GLN 92 HB3 0.07 -0.03 -0.00 -0.04 2.02 2.02 3hz4A1 GLN 92 HG2 0.24 -0.08 -0.16 -0.04 2.40 2.36 3hz4A1 GLN 92 HG3 0.13 0.13 -0.42 -0.04 2.39 2.19 3hz4A1 GLN 92 HE21 0.02 -0.07 0.05 -0.04 6.97 6.93 3hz4A1 GLN 92 HE22 0.03 0.40 0.06 -0.04 7.69 8.14 3hz4A1 VAL 93 H -0.07 0.15 0.14 -0.55 8.24 7.91 3hz4A1 VAL 93 HA -0.05 0.26 1.02 -0.75 4.13 4.61 3hz4A1 VAL 93 HB -0.07 -0.04 0.05 -0.04 2.12 2.02 3hz4A1 VAL 93 HG13 -0.07 0.02 -0.18 -0.04 0.97 0.69 3hz4A1 VAL 93 HG23 -0.12 0.00 -0.08 -0.04 0.95 0.71 3hz4A1 GLY 94 H -0.02 0.65 0.14 -0.55 8.43 8.65 3hz4A1 GLY 94 HA2 -0.05 -0.07 0.29 -0.51 4.01 3.67 3hz4A1 GLY 94 HA3 -0.02 0.20 0.75 -0.51 4.01 4.43 3hz4A1 GLN 95 H -0.04 0.06 0.13 -0.55 8.47 8.07 3hz4A1 GLN 95 HA 0.19 0.14 0.69 -0.75 4.36 4.63 3hz4A1 GLN 95 HB2 0.20 -0.06 0.20 -0.04 2.15 2.46 3hz4A1 GLN 95 HB3 0.02 -0.04 0.18 -0.04 2.02 2.13 3hz4A1 GLN 95 HG2 0.07 0.01 -0.14 -0.04 2.40 2.30 3hz4A1 GLN 95 HG3 0.18 0.10 0.11 -0.04 2.39 2.75 3hz4A1 GLN 95 HE21 0.13 -0.02 0.01 -0.04 6.97 7.05 3hz4A1 GLN 95 HE22 0.09 0.01 -0.04 -0.04 7.69 7.71 3hz4A1 ILE 96 H 0.13 0.26 0.06 -0.55 8.25 8.16 3hz4A1 ILE 96 HA -0.10 0.14 0.74 -0.75 4.18 4.21 3hz4A1 ILE 96 HB 0.07 -0.06 -0.02 -0.04 1.89 1.85 3hz4A1 ILE 96 HG12 0.22 0.15 -0.09 -0.04 1.49 1.73 3hz4A1 ILE 96 HG13 0.08 -0.06 -0.27 -0.04 1.21 0.92 3hz4A1 ILE 96 HG23 0.09 0.02 -0.29 -0.04 0.93 0.71 3hz4A1 ILE 96 HD13 0.14 -0.02 -0.17 -0.04 0.88 0.78 3hz4A1 TYR 97 H -0.26 0.12 0.09 -0.55 8.29 7.69 3hz4A1 TYR 97 HA -0.04 0.16 0.57 -0.75 4.56 4.50 3hz4A1 TYR 97 HB2 0.00 -0.07 0.11 -0.04 3.06 3.06 3hz4A1 TYR 97 HB3 -0.03 -0.04 0.05 -0.04 2.98 2.92 3hz4A1 TYR 97 HD2 -0.00 0.02 0.05 -0.04 7.15 7.18 3hz4A1 TYR 97 HE2 0.01 0.02 0.01 -0.04 6.85 6.86 3hz4A1 PRO 98 HA 0.03 0.12 0.31 -0.51 4.44 4.39 3hz4A1 PRO 98 HB2 -0.07 0.00 0.06 -0.04 2.28 2.24 3hz4A1 PRO 98 HB3 -0.32 0.05 0.09 -0.04 2.02 1.80 3hz4A1 PRO 98 HG2 -0.77 0.05 0.11 -0.04 2.03 1.38 3hz4A1 PRO 98 HG3 -1.47 0.13 0.14 -0.04 2.03 0.79 3hz4A1 PRO 98 HD2 -0.02 0.05 0.23 -0.04 3.68 3.90 3hz4A1 PRO 98 HD3 -0.11 0.24 0.29 -0.04 3.65 4.03 3hz4A1 SER 99 H 0.05 0.12 -0.26 -0.55 8.46 7.82 3hz4A1 SER 99 HA -0.02 0.07 0.27 -0.75 4.49 4.06 3hz4A1 SER 99 HB2 -0.02 0.05 0.02 -0.04 3.95 3.95 3hz4A1 SER 99 HB3 -0.00 0.02 0.05 -0.04 3.93 3.96 3hz4A1 ILE 100 H 0.09 0.29 -0.34 -0.55 8.25 7.74 3hz4A1 ILE 100 HA 0.03 0.05 0.43 -0.75 4.18 3.93 3hz4A1 ILE 100 HB 0.12 0.24 0.09 -0.04 1.89 2.29 3hz4A1 ILE 100 HG12 0.18 -0.06 0.05 -0.04 1.49 1.61 3hz4A1 ILE 100 HG13 0.12 0.05 0.01 -0.04 1.21 1.35 3hz4A1 ILE 100 HG23 0.15 0.02 -0.15 -0.04 0.93 0.91 3hz4A1 ILE 100 HD13 0.09 -0.02 -0.07 -0.04 0.88 0.84 3hz4A1 LEU 101 H 0.06 0.27 -0.19 -0.55 8.37 7.97 3hz4A1 LEU 101 HA 0.04 0.05 0.33 -0.75 4.35 4.02 3hz4A1 LEU 101 HB2 -0.06 -0.01 -0.01 -0.04 1.64 1.53 3hz4A1 LEU 101 HB3 0.17 0.12 0.09 -0.04 1.64 1.98 3hz4A1 LEU 101 HG 0.23 0.01 -0.28 -0.04 1.64 1.56 3hz4A1 LEU 101 HD13 -0.04 0.00 -0.06 -0.04 0.93 0.79 3hz4A1 LEU 101 HD23 0.00 -0.00 -0.14 -0.04 0.89 0.70 3hz4A1 LYS 102 H -0.13 0.52 -0.12 -0.55 8.42 8.14 3hz4A1 LYS 102 HA -0.56 0.06 0.27 -0.75 4.32 3.33 3hz4A1 LYS 102 HB2 -0.96 0.00 0.01 -0.04 1.87 0.88 3hz4A1 LYS 102 HB3 -0.27 0.02 0.09 -0.04 1.79 1.59 3hz4A1 LYS 102 HG2 -0.21 0.00 -0.13 -0.04 1.46 1.09 3hz4A1 LYS 102 HG3 -0.68 0.01 -0.00 -0.04 1.46 0.75 3hz4A1 LYS 102 HD2 -0.13 -0.03 -0.05 -0.04 1.69 1.44 3hz4A1 LYS 102 HD3 -0.12 -0.03 -0.05 -0.04 1.68 1.45 3hz4A1 LYS 102 HE2 -0.01 -0.02 -0.05 -0.04 2.99 2.87 3hz4A1 LYS 102 HE3 0.05 0.03 -0.06 -0.04 2.99 2.97 3hz4A1 ASN 103 H -0.15 0.59 -0.18 -0.55 8.53 8.25 3hz4A1 ASN 103 HA -0.18 -0.00 0.36 -0.75 4.76 4.18 3hz4A1 ASN 103 HB2 -0.10 0.08 0.11 -0.04 2.88 2.94 3hz4A1 ASN 103 HB3 -0.12 -0.06 0.01 -0.04 2.79 2.59 3hz4A1 ASN 103 HD21 -0.04 -0.09 -0.04 -0.04 7.03 6.81 3hz4A1 ASN 103 HD22 -0.04 -0.03 -0.06 -0.04 7.74 7.57 3hz4A1 ALA 104 H -0.27 0.49 -0.22 -0.55 8.40 7.86 3hz4A1 ALA 104 HA -0.53 -0.01 0.47 -0.75 4.34 3.51 3hz4A1 ALA 104 HB3 -1.07 0.00 0.02 -0.04 1.41 0.32 3hz4A1 VAL 105 H -0.35 0.52 -0.19 -0.55 8.24 7.67 3hz4A1 VAL 105 HA -0.21 0.06 0.47 -0.75 4.13 3.70 3hz4A1 VAL 105 HB -0.26 0.06 0.11 -0.04 2.12 1.99 3hz4A1 VAL 105 HG13 -0.18 -0.00 -0.18 -0.04 0.97 0.56 3hz4A1 VAL 105 HG23 0.12 -0.01 -0.06 -0.04 0.95 0.96 3hz4A1 ARG 106 H -0.38 0.44 -0.05 -0.55 8.46 7.92 3hz4A1 ARG 106 HA -0.35 0.04 0.40 -0.75 4.34 3.68 3hz4A1 ARG 106 HB2 -0.20 0.01 0.10 -0.04 1.90 1.77 3hz4A1 ARG 106 HB3 -0.14 -0.07 0.01 -0.04 1.80 1.56 3hz4A1 ARG 106 HG2 -0.12 -0.03 0.01 -0.04 1.67 1.49 3hz4A1 ARG 106 HG3 -0.25 0.41 0.07 -0.04 1.67 1.87 3hz4A1 ARG 106 HD2 0.04 -0.05 -0.08 -0.04 3.22 3.09 3hz4A1 ARG 106 HD3 -0.08 -0.06 -0.08 -0.04 3.22 2.96 3hz4A1 ASP 107 H -0.31 0.71 -0.12 -0.55 8.40 8.13 3hz4A1 ASP 107 HA -0.39 -0.06 0.26 -0.75 4.63 3.69 3hz4A1 ASP 107 HB2 -0.34 0.10 0.15 -0.04 2.71 2.58 3hz4A1 ASP 107 HB3 -0.24 -0.10 0.11 -0.04 2.70 2.43 3hz4A1 LEU 109 HA 0.08 -0.07 0.33 -0.75 4.35 3.93 3hz4A1 LEU 109 HB2 -0.15 0.22 0.20 -0.04 1.64 1.87 3hz4A1 LEU 109 HB3 -0.05 -0.09 -0.06 -0.04 1.64 1.40 3hz4A1 LEU 109 HG 0.06 -0.07 -0.00 -0.04 1.64 1.58 3hz4A1 LEU 109 HD13 0.21 -0.00 -0.02 -0.04 0.93 1.07 3hz4A1 LEU 109 HD23 -0.13 0.00 -0.11 -0.04 0.89 0.60 3hz4A1 GLN 110 H -0.24 0.52 -0.86 -0.55 8.47 7.35 3hz4A1 GLN 110 HA -0.07 0.07 0.74 -0.75 4.36 4.35 3hz4A1 GLN 110 HB2 -0.46 -0.01 0.06 -0.04 2.15 1.70 3hz4A1 GLN 110 HB3 -0.13 -0.10 0.09 -0.04 2.02 1.84 3hz4A1 GLN 110 HG2 -0.26 0.31 -0.05 -0.04 2.40 2.36 3hz4A1 GLN 110 HG3 -0.17 -0.14 -0.04 -0.04 2.39 2.00 3hz4A1 GLN 110 HE21 -0.02 -0.03 -0.09 -0.04 6.97 6.80 3hz4A1 GLN 110 HE22 -0.05 -0.03 -0.03 -0.04 7.69 7.54 3hz4A1 HIS 111 H -0.21 0.74 0.43 -0.55 8.41 8.83 3hz4A1 HIS 111 HA -0.05 0.13 0.76 -0.75 4.63 4.72 3hz4A1 HIS 111 HB2 -0.14 0.12 0.05 -0.04 3.26 3.26 3hz4A1 HIS 111 HB3 -0.07 -0.09 0.02 -0.04 3.20 3.02 3hz4A1 HIS 111 HD2 -0.09 -0.01 0.02 -0.04 6.97 6.85 3hz4A1 HIS 111 HE1 -0.04 -0.03 -0.03 -0.04 7.75 7.60 3hz4A1 GLY 112 H -0.11 0.28 -0.16 -0.55 8.43 7.89 3hz4A1 GLY 112 HA2 -0.06 0.04 0.14 -0.51 4.01 3.62 3hz4A1 GLY 112 HA3 -0.09 0.16 0.16 -0.51 4.01 3.73 3hz4A1 GLU 113 H 0.05 0.18 -0.27 -0.55 8.60 8.01 3hz4A1 GLU 113 HA 0.12 0.09 0.45 -0.75 4.29 4.20 3hz4A1 GLU 113 HB2 0.07 0.02 0.04 -0.04 2.09 2.18 3hz4A1 GLU 113 HB3 0.10 -0.01 -0.06 -0.04 1.99 1.98 3hz4A1 GLU 113 HG2 0.08 0.05 0.02 -0.04 2.34 2.46 3hz4A1 GLU 113 HG3 0.10 0.01 0.02 -0.04 2.34 2.44 3hz4A1 GLU 114 H 0.05 0.17 -0.12 -0.55 8.60 8.16 3hz4A1 GLU 114 HA 0.03 0.02 0.57 -0.75 4.29 4.15 3hz4A1 GLU 114 HB2 0.03 -0.01 0.14 -0.04 2.09 2.20 3hz4A1 GLU 114 HB3 -0.00 0.10 0.10 -0.04 1.99 2.15 3hz4A1 GLU 114 HG2 -0.02 -0.02 0.02 -0.04 2.34 2.28 3hz4A1 GLU 114 HG3 -0.01 0.01 -0.05 -0.04 2.34 2.24 3hz4A1 CYS 115 H 0.03 0.51 -0.14 -0.55 8.50 8.35 3hz4A1 CYS 115 HA 0.01 0.00 0.37 -0.75 4.58 4.20 3hz4A1 CYS 115 HB2 0.03 0.11 0.05 -0.04 2.97 3.13 3hz4A1 CYS 115 HB3 0.03 0.03 -0.03 -0.04 2.97 2.95 3hz4A1 ILE 116 H 0.07 0.44 -0.23 -0.55 8.25 7.98 3hz4A1 ILE 116 HA 0.06 0.05 0.38 -0.75 4.18 3.92 3hz4A1 ILE 116 HB 0.11 0.10 0.12 -0.04 1.89 2.19 3hz4A1 ILE 116 HG12 0.14 0.07 -0.04 -0.04 1.49 1.62 3hz4A1 ILE 116 HG13 0.11 -0.06 -0.02 -0.04 1.21 1.19 3hz4A1 ILE 116 HG23 0.11 -0.02 -0.17 -0.04 0.93 0.82 3hz4A1 ILE 116 HD13 0.09 0.03 -0.17 -0.04 0.88 0.79 3hz4A1 ARG 117 H 0.05 0.46 -0.13 -0.55 8.46 8.28 3hz4A1 ARG 117 HA 0.02 -0.01 0.45 -0.75 4.34 4.05 3hz4A1 ARG 117 HB2 0.02 0.07 0.18 -0.04 1.90 2.13 3hz4A1 ARG 117 HB3 0.01 -0.09 0.00 -0.04 1.80 1.68 3hz4A1 ARG 117 HG2 0.01 -0.05 0.06 -0.04 1.67 1.65 3hz4A1 ARG 117 HG3 0.04 0.18 0.04 -0.04 1.67 1.90 3hz4A1 ARG 117 HD2 0.01 -0.03 0.00 -0.04 3.22 3.16 3hz4A1 ARG 117 HD3 0.02 -0.05 -0.01 -0.04 3.22 3.14 3hz4A1 LYS 118 H 0.02 0.54 -0.37 -0.55 8.42 8.05 3hz4A1 LYS 118 HA 0.01 0.04 0.70 -0.75 4.32 4.31 3hz4A1 LYS 118 HB2 0.00 0.10 0.14 -0.04 1.87 2.07 3hz4A1 LYS 118 HB3 -0.00 -0.11 0.17 -0.04 1.79 1.81 3hz4A1 LYS 118 HG2 0.00 -0.01 -0.15 -0.04 1.46 1.27 3hz4A1 LYS 118 HG3 -0.00 0.06 -0.01 -0.04 1.46 1.46 3hz4A1 LYS 118 HD2 -0.01 -0.03 0.00 -0.04 1.69 1.61 3hz4A1 LYS 118 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 3hz4A1 LYS 118 HE2 -0.01 -0.04 -0.01 -0.04 2.99 2.89 3hz4A1 LYS 118 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.93 3hz4A1 SER 119 H 0.02 0.51 -0.49 -0.55 8.46 7.96 3hz4A1 SER 119 HA 0.02 -0.02 0.41 -0.75 4.49 4.14 3hz4A1 SER 119 HB2 0.03 -0.06 0.09 -0.04 3.95 3.97 3hz4A1 SER 119 HB3 0.03 0.09 0.04 -0.04 3.93 4.04 3hz4A1 THR 120 H 0.02 0.11 0.11 -0.55 8.28 7.96 3hz4A1 THR 120 HA 0.02 0.26 0.85 -0.75 4.39 4.76 3hz4A1 THR 120 HB 0.01 -0.02 0.13 -0.04 4.32 4.40 3hz4A1 THR 120 HG23 0.01 -0.04 -0.05 -0.04 1.22 1.10 3hz4A1 PRO 121 HA 0.04 0.15 0.37 -0.51 4.44 4.49 3hz4A1 PRO 121 HB2 0.02 -0.03 0.05 -0.04 2.28 2.29 3hz4A1 PRO 121 HB3 0.04 0.04 0.06 -0.04 2.02 2.12 3hz4A1 PRO 121 HG2 0.02 -0.00 0.06 -0.04 2.03 2.08 3hz4A1 PRO 121 HG3 0.03 0.10 0.03 -0.04 2.03 2.15 3hz4A1 PRO 121 HD2 0.02 0.04 0.18 -0.04 3.68 3.88 3hz4A1 PRO 121 HD3 0.02 0.33 0.07 -0.04 3.65 4.03