============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. PHE 10 1.000 19.885 74.030 -2.036 -99.200 -91.000 TYR 31 0.840 14.590 64.005 6.878 -99.200 -91.000 HIS 51 0.900 13.914 82.995 -5.939 -99.200 -91.000 PHE 60 1.000 30.268 67.104 7.884 -99.200 -91.000 PHE 106 1.000 18.826 81.438 -4.388 -99.200 -91.000 HIS 118 0.900 27.017 71.047 17.075 -99.200 -91.000 HIS 122 0.900 18.927 75.825 8.688 -99.200 -91.000 PHE 133 1.000 24.415 63.496 1.199 -99.200 -91.000 HIS 137 0.900 36.231 56.376 6.707 -99.200 -91.000 PHE 140 1.000 27.394 64.320 4.449 -99.200 -91.000 PHE 144 1.000 16.996 72.646 0.275 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3hm4A1 SER 3 HA 0.03 0.06 0.20 -0.75 4.49 4.03 3hm4A1 SER 3 HB2 0.02 0.03 0.06 -0.04 3.95 4.02 3hm4A1 SER 3 HB3 0.01 -0.12 0.09 -0.04 3.93 3.87 3hm4A1 SER 4 H 0.01 0.08 0.11 -0.55 8.46 8.11 3hm4A1 SER 4 HA -0.02 0.21 0.59 -0.75 4.49 4.52 3hm4A1 SER 4 HB2 -0.06 0.05 0.10 -0.04 3.95 4.00 3hm4A1 SER 4 HB3 -0.02 0.05 0.13 -0.04 3.93 4.05 3hm4A1 GLY 5 H 0.04 0.11 -0.22 -0.55 8.43 7.82 3hm4A1 GLY 5 HA2 0.14 0.08 0.21 -0.51 4.01 3.93 3hm4A1 GLY 5 HA3 0.08 0.30 0.68 -0.51 4.01 4.55 3hm4A1 ILE 6 H 0.00 0.09 -0.14 -0.55 8.25 7.65 3hm4A1 ILE 6 HA 0.06 0.13 0.25 -0.75 4.18 3.86 3hm4A1 ILE 6 HB -0.04 0.02 -0.02 -0.04 1.89 1.82 3hm4A1 ILE 6 HG12 0.03 0.03 -0.07 -0.04 1.49 1.43 3hm4A1 ILE 6 HG13 -0.01 -0.00 -0.04 -0.04 1.21 1.12 3hm4A1 ILE 6 HG23 0.02 0.00 -0.07 -0.04 0.93 0.84 3hm4A1 ILE 6 HD13 -0.01 0.05 -0.26 -0.04 0.88 0.62 3hm4A1 GLU 7 H 0.07 0.02 -0.29 -0.55 8.60 7.86 3hm4A1 GLU 7 HA 0.06 0.00 0.40 -0.75 4.29 4.00 3hm4A1 GLU 7 HB2 0.05 0.00 0.06 -0.04 2.09 2.16 3hm4A1 GLU 7 HB3 0.05 0.00 0.05 -0.04 1.99 2.05 3hm4A1 GLU 7 HG2 0.09 0.08 -0.31 -0.04 2.34 2.16 3hm4A1 GLU 7 HG3 0.06 0.07 -0.07 -0.04 2.34 2.36 3hm4A1 ILE 8 H 0.18 0.49 -0.46 -0.55 8.25 7.92 3hm4A1 ILE 8 HA 0.09 0.23 0.90 -0.75 4.18 4.64 3hm4A1 ILE 8 HB 0.08 0.03 0.11 -0.04 1.89 2.06 3hm4A1 ILE 8 HG12 0.24 -0.02 -0.04 -0.04 1.49 1.62 3hm4A1 ILE 8 HG13 0.19 0.03 -0.05 -0.04 1.21 1.34 3hm4A1 ILE 8 HG23 0.10 0.00 -0.15 -0.04 0.93 0.84 3hm4A1 ILE 8 HD13 0.29 0.12 -0.02 -0.04 0.88 1.22 3hm4A1 ALA 9 H 0.19 0.41 -0.26 -0.55 8.40 8.19 3hm4A1 ALA 9 HA 0.29 0.05 0.31 -0.75 4.34 4.24 3hm4A1 ALA 9 HB3 0.21 -0.00 0.08 -0.04 1.41 1.66 3hm4A1 LYS 10 H 0.08 0.15 -0.31 -0.55 8.42 7.78 3hm4A1 LYS 10 HA 0.06 -0.02 0.13 -0.75 4.32 3.74 3hm4A1 LYS 10 HB2 0.03 0.00 0.06 -0.04 1.87 1.92 3hm4A1 LYS 10 HB3 0.01 0.10 0.04 -0.04 1.79 1.90 3hm4A1 PRO 11 HA -0.11 0.03 0.40 -0.51 4.44 4.25 3hm4A1 PRO 11 HB2 -0.49 0.10 -0.00 -0.04 2.28 1.85 3hm4A1 PRO 11 HB3 -0.19 0.03 0.00 -0.04 2.02 1.83 3hm4A1 PRO 11 HG2 -0.43 0.13 0.01 -0.04 2.03 1.70 3hm4A1 PRO 11 HG3 -0.17 0.08 -0.02 -0.04 2.03 1.87 3hm4A1 PRO 11 HD2 -0.02 0.08 -0.30 -0.04 3.68 3.41 3hm4A1 PRO 11 HD3 -0.05 0.10 0.00 -0.04 3.65 3.67 3hm4A1 PHE 12 H -0.11 0.34 -0.26 -0.55 8.34 7.76 3hm4A1 PHE 12 HA -0.10 0.07 0.47 -0.75 4.62 4.30 3hm4A1 PHE 12 HB2 -0.20 0.12 0.08 -0.04 3.15 3.11 3hm4A1 PHE 12 HB3 -0.10 -0.05 -0.04 -0.04 3.06 2.83 3hm4A1 PHE 12 HD2 -0.49 0.07 -0.02 -0.04 7.28 6.81 3hm4A1 PHE 12 HE2 -0.51 0.02 -0.12 -0.04 7.38 6.74 3hm4A1 PHE 12 HZ -0.51 0.01 -0.14 -0.04 7.32 6.64 3hm4A1 VAL 13 H 0.15 0.54 -0.06 -0.55 8.24 8.33 3hm4A1 VAL 13 HA 0.32 0.00 0.34 -0.75 4.13 4.04 3hm4A1 VAL 13 HB 0.10 0.04 0.06 -0.04 2.12 2.27 3hm4A1 VAL 13 HG13 0.07 -0.00 -0.12 -0.04 0.97 0.88 3hm4A1 VAL 13 HG23 0.15 0.04 -0.06 -0.04 0.95 1.04 3hm4A1 THR 14 H 0.06 0.77 0.01 -0.55 8.28 8.57 3hm4A1 THR 14 HA 0.08 0.00 0.42 -0.75 4.39 4.14 3hm4A1 THR 14 HB -0.00 0.09 0.08 -0.04 4.32 4.45 3hm4A1 THR 14 HG23 0.02 -0.01 -0.10 -0.04 1.22 1.08 3hm4A1 ALA 15 H 0.01 0.51 -0.26 -0.55 8.40 8.12 3hm4A1 ALA 15 HA 0.01 -0.01 0.40 -0.75 4.34 3.98 3hm4A1 ALA 15 HB3 -0.03 0.04 0.05 -0.04 1.41 1.43 3hm4A1 THR 16 H 0.10 0.54 -0.20 -0.55 8.28 8.18 3hm4A1 THR 16 HA 0.01 0.05 0.46 -0.75 4.39 4.16 3hm4A1 THR 16 HB 0.21 0.08 0.14 -0.04 4.32 4.71 3hm4A1 THR 16 HG23 -0.19 -0.03 -0.14 -0.04 1.22 0.82 3hm4A1 THR 17 H 0.20 0.71 -0.07 -0.55 8.28 8.58 3hm4A1 THR 17 HA 0.23 -0.00 0.35 -0.75 4.39 4.22 3hm4A1 THR 17 HB 0.15 0.05 0.14 -0.04 4.32 4.62 3hm4A1 THR 17 HG23 0.14 0.01 -0.07 -0.04 1.22 1.27 3hm4A1 ASN 18 H 0.07 0.67 -0.12 -0.55 8.53 8.61 3hm4A1 ASN 18 HA 0.05 0.00 0.34 -0.75 4.76 4.40 3hm4A1 ASN 18 HB2 0.03 0.00 0.16 -0.04 2.88 3.03 3hm4A1 ASN 18 HB3 0.02 0.00 0.01 -0.04 2.79 2.78 3hm4A1 ASN 18 HD21 0.02 -0.06 -0.03 -0.04 7.03 6.91 3hm4A1 ASN 18 HD22 0.01 -0.01 -0.05 -0.04 7.74 7.65 3hm4A1 VAL 19 H 0.03 0.70 -0.07 -0.55 8.24 8.34 3hm4A1 VAL 19 HA 0.01 -0.01 0.43 -0.75 4.13 3.81 3hm4A1 VAL 19 HB -0.01 0.03 0.18 -0.04 2.12 2.28 3hm4A1 VAL 19 HG13 -0.01 0.05 -0.06 -0.04 0.97 0.91 3hm4A1 VAL 19 HG23 0.00 0.06 0.09 -0.04 0.95 1.06 3hm4A1 LEU 20 H 0.01 0.60 -0.06 -0.55 8.37 8.37 3hm4A1 LEU 20 HA -0.02 0.11 0.44 -0.75 4.35 4.12 3hm4A1 LEU 20 HB2 0.03 0.14 0.08 -0.04 1.64 1.84 3hm4A1 LEU 20 HB3 0.05 -0.11 -0.08 -0.04 1.64 1.46 3hm4A1 LEU 20 HG -0.46 -0.09 -0.09 -0.04 1.64 0.97 3hm4A1 LEU 20 HD13 -0.07 0.00 -0.04 -0.04 0.93 0.77 3hm4A1 LEU 20 HD23 -0.18 0.01 -0.04 -0.04 0.89 0.64 3hm4A1 SER 21 H 0.06 0.57 -0.18 -0.55 8.46 8.37 3hm4A1 SER 21 HA 0.06 0.00 0.46 -0.75 4.49 4.26 3hm4A1 SER 21 HB2 0.05 0.07 0.19 -0.04 3.95 4.22 3hm4A1 SER 21 HB3 0.05 0.00 0.00 -0.04 3.93 3.94 3hm4A1 THR 22 H 0.03 0.59 -0.08 -0.55 8.28 8.26 3hm4A1 THR 22 HA 0.02 0.00 0.15 -0.75 4.39 3.81 3hm4A1 THR 22 HB 0.01 0.00 0.18 -0.04 4.32 4.47 3hm4A1 THR 22 HG23 0.01 -0.02 0.07 -0.04 1.22 1.23 3hm4A1 ALA 24 HA -0.01 -0.03 0.37 -0.75 4.34 3.91 3hm4A1 ALA 24 HB3 -0.01 -0.01 0.10 -0.04 1.41 1.45 3hm4A1 GLY 25 H 0.03 0.57 -0.10 -0.55 8.43 8.39 3hm4A1 GLY 25 HA2 0.05 0.02 0.39 -0.51 4.01 3.95 3hm4A1 GLY 25 HA3 0.04 0.02 0.35 -0.51 4.01 3.91 3hm4A1 ILE 26 H 0.08 0.25 -0.35 -0.55 8.25 7.69 3hm4A1 ILE 26 HA 0.16 0.14 0.41 -0.75 4.18 4.13 3hm4A1 ILE 26 HB 0.21 -0.23 0.05 -0.04 1.89 1.88 3hm4A1 ILE 26 HG12 0.10 0.19 -0.15 -0.04 1.49 1.59 3hm4A1 ILE 26 HG13 0.18 -0.06 -0.33 -0.04 1.21 0.96 3hm4A1 ILE 26 HG23 0.12 0.06 -0.18 -0.04 0.93 0.89 3hm4A1 ILE 26 HD13 0.16 -0.01 -0.13 -0.04 0.88 0.85 3hm4A1 GLN 27 H 0.09 0.09 -0.40 -0.55 8.47 7.70 3hm4A1 GLN 27 HA 0.08 0.04 0.23 -0.75 4.36 3.96 3hm4A1 GLN 27 HB2 0.06 0.01 -0.20 -0.04 2.15 1.98 3hm4A1 GLN 27 HB3 0.06 -0.01 0.05 -0.04 2.02 2.08 3hm4A1 GLN 27 HG2 0.05 -0.00 -0.02 -0.04 2.40 2.38 3hm4A1 GLN 27 HG3 0.06 0.13 -0.12 -0.04 2.39 2.41 3hm4A1 GLN 27 HE21 0.02 -0.03 -0.02 -0.04 6.97 6.90 3hm4A1 GLN 27 HE22 0.03 -0.00 -0.02 -0.04 7.69 7.66 3hm4A1 PRO 28 HA 0.26 0.26 0.51 -0.51 4.44 4.96 3hm4A1 PRO 28 HB2 0.47 -0.00 -0.12 -0.04 2.28 2.59 3hm4A1 PRO 28 HB3 0.36 -0.00 -0.06 -0.04 2.02 2.28 3hm4A1 PRO 28 HG2 0.20 0.03 0.11 -0.04 2.03 2.33 3hm4A1 PRO 28 HG3 0.16 0.03 0.00 -0.04 2.03 2.18 3hm4A1 PRO 28 HD2 0.12 0.02 0.08 -0.04 3.68 3.86 3hm4A1 PRO 28 HD3 0.14 0.04 -0.24 -0.04 3.65 3.55 3hm4A1 ILE 29 H 0.18 0.66 0.32 -0.55 8.25 8.86 3hm4A1 ILE 29 HA 0.04 0.19 0.87 -0.75 4.18 4.53 3hm4A1 ILE 29 HB 0.00 -0.13 0.17 -0.04 1.89 1.89 3hm4A1 ILE 29 HG12 0.03 0.03 -0.14 -0.04 1.49 1.37 3hm4A1 ILE 29 HG13 0.06 0.25 -0.29 -0.04 1.21 1.19 3hm4A1 ILE 29 HG23 -0.04 0.00 -0.10 -0.04 0.93 0.75 3hm4A1 ILE 29 HD13 0.01 -0.04 -0.06 -0.04 0.88 0.76 3hm4A1 PRO 30 HA -1.21 0.11 0.67 -0.51 4.44 3.50 3hm4A1 PRO 30 HB2 -0.42 0.17 -0.03 -0.04 2.28 1.95 3hm4A1 PRO 30 HB3 -1.14 -0.04 0.02 -0.04 2.02 0.82 3hm4A1 PRO 30 HG2 -0.14 0.02 0.06 -0.04 2.03 1.92 3hm4A1 PRO 30 HG3 -0.08 0.00 -0.00 -0.04 2.03 1.91 3hm4A1 PRO 30 HD2 -0.05 0.09 0.20 -0.04 3.68 3.87 3hm4A1 PRO 30 HD3 0.05 0.15 -0.01 -0.04 3.65 3.80 3hm4A1 GLY 31 H -0.40 0.76 0.34 -0.55 8.43 8.58 3hm4A1 GLY 31 HA2 -0.12 0.12 0.75 -0.51 4.01 4.25 3hm4A1 GLY 31 HA3 -0.12 -0.02 0.38 -0.51 4.01 3.74 3hm4A1 GLN 32 H -0.04 0.06 0.15 -0.55 8.47 8.09 3hm4A1 GLN 32 HA -0.02 0.00 0.48 -0.75 4.36 4.06 3hm4A1 GLN 32 HB2 0.01 0.00 0.12 -0.04 2.15 2.24 3hm4A1 GLN 32 HB3 0.02 0.00 0.04 -0.04 2.02 2.03 3hm4A1 GLN 32 HG2 -0.03 -0.06 0.06 -0.04 2.40 2.34 3hm4A1 GLN 32 HG3 -0.01 -0.02 0.04 -0.04 2.39 2.36 3hm4A1 GLN 32 HE21 -0.00 -0.02 0.02 -0.04 6.97 6.92 3hm4A1 GLN 32 HE22 0.00 0.00 0.05 -0.04 7.69 7.70 3hm4A1 PRO 33 HA -0.02 0.27 0.70 -0.51 4.44 4.87 3hm4A1 PRO 33 HB2 0.01 -0.05 0.03 -0.04 2.28 2.23 3hm4A1 PRO 33 HB3 -0.00 0.01 0.06 -0.04 2.02 2.05 3hm4A1 PRO 33 HG2 0.05 0.01 0.08 -0.04 2.03 2.12 3hm4A1 PRO 33 HG3 0.03 0.06 0.06 -0.04 2.03 2.14 3hm4A1 PRO 33 HD2 0.01 0.05 0.22 -0.04 3.68 3.93 3hm4A1 PRO 33 HD3 -0.01 0.24 0.26 -0.04 3.65 4.10 3hm4A1 TYR 34 H -0.27 0.69 0.46 -0.55 8.29 8.62 3hm4A1 TYR 34 HA -0.04 0.11 0.68 -0.75 4.56 4.55 3hm4A1 TYR 34 HB2 -0.04 -0.00 0.10 -0.04 3.06 3.07 3hm4A1 TYR 34 HB3 -0.04 0.10 -0.08 -0.04 2.98 2.92 3hm4A1 TYR 34 HD2 -0.05 0.22 -0.24 -0.04 7.15 7.04 3hm4A1 TYR 34 HE2 -0.04 -0.07 -0.08 -0.04 6.85 6.62 3hm4A1 VAL 35 H 0.07 0.16 0.15 -0.55 8.24 8.07 3hm4A1 VAL 35 HA -0.14 0.18 0.81 -0.75 4.13 4.22 3hm4A1 VAL 35 HB 0.01 -0.02 0.16 -0.04 2.12 2.22 3hm4A1 VAL 35 HG13 -0.04 0.04 -0.05 -0.04 0.97 0.88 3hm4A1 VAL 35 HG23 -0.05 -0.01 0.00 -0.04 0.95 0.86 3hm4A1 LYS 36 H -0.16 0.67 0.37 -0.55 8.42 8.75 3hm4A1 LYS 36 HA 0.18 0.00 0.49 -0.75 4.32 4.24 3hm4A1 LYS 36 HB2 -0.16 0.00 0.05 -0.04 1.87 1.72 3hm4A1 LYS 36 HB3 -0.06 0.00 0.13 -0.04 1.79 1.82 3hm4A1 LYS 36 HG2 0.04 0.14 -0.01 -0.04 1.46 1.58 3hm4A1 LYS 36 HG3 0.08 -0.09 0.03 -0.04 1.46 1.43 3hm4A1 LYS 36 HD2 -0.04 0.00 -0.15 -0.04 1.69 1.46 3hm4A1 LYS 36 HD3 -0.01 0.03 -0.12 -0.04 1.68 1.54 3hm4A1 LYS 36 HE2 0.04 -0.11 -0.52 -0.04 2.99 2.36 3hm4A1 LYS 36 HE3 0.03 0.04 -0.30 -0.04 2.99 2.73 3hm4A1 LYS 37 H 0.10 0.04 0.25 -0.55 8.42 8.25 3hm4A1 LYS 37 HA 0.02 0.24 0.92 -0.75 4.32 4.74 3hm4A1 LYS 37 HB2 0.02 -0.05 0.04 -0.04 1.87 1.84 3hm4A1 LYS 37 HB3 0.01 0.00 0.08 -0.04 1.79 1.85 3hm4A1 LYS 37 HG2 0.05 0.11 -0.05 -0.04 1.46 1.54 3hm4A1 LYS 37 HG3 0.01 -0.03 0.01 -0.04 1.46 1.41 3hm4A1 LYS 37 HD2 0.01 -0.02 0.01 -0.04 1.69 1.64 3hm4A1 LYS 37 HD3 0.01 0.18 -0.28 -0.04 1.68 1.56 3hm4A1 LYS 37 HE2 0.00 -0.02 -0.04 -0.04 2.99 2.89 3hm4A1 LYS 37 HE3 0.03 0.05 -0.04 -0.04 2.99 2.98 3hm4A1 ASN 38 H 0.05 -0.07 0.14 -0.55 8.53 8.10 3hm4A1 ASN 38 HA 0.01 0.15 0.77 -0.75 4.76 4.94 3hm4A1 ASN 38 HB2 0.04 0.02 0.13 -0.04 2.88 3.04 3hm4A1 ASN 38 HB3 0.02 -0.05 0.10 -0.04 2.79 2.82 3hm4A1 ASN 38 HD21 -0.00 0.03 0.01 -0.04 7.03 7.04 3hm4A1 ASN 38 HD22 0.03 -0.04 0.07 -0.04 7.74 7.75 3hm4A1 ASN 39 H 0.01 0.13 0.09 -0.55 8.53 8.21 3hm4A1 ASN 39 HA 0.01 0.21 0.52 -0.75 4.76 4.75 3hm4A1 ASN 39 HB2 0.01 0.03 0.10 -0.04 2.88 2.97 3hm4A1 ASN 39 HB3 0.01 0.04 0.01 -0.04 2.79 2.81 3hm4A1 ASN 39 HD21 0.01 -0.01 -0.04 -0.04 7.03 6.95 3hm4A1 ASN 39 HD22 0.01 0.03 -0.02 -0.04 7.74 7.71 3hm4A1 VAL 40 H 0.02 0.08 -0.25 -0.55 8.24 7.54 3hm4A1 VAL 40 HA 0.02 0.28 0.73 -0.75 4.13 4.40 3hm4A1 VAL 40 HB 0.01 0.07 -0.16 -0.04 2.12 2.00 3hm4A1 VAL 40 HG13 0.01 -0.01 -0.30 -0.04 0.97 0.64 3hm4A1 VAL 40 HG23 0.01 -0.04 -0.17 -0.04 0.95 0.71 3hm4A1 ALA 41 H 0.02 0.69 0.25 -0.55 8.40 8.81 3hm4A1 ALA 41 HA 0.03 0.10 0.61 -0.75 4.34 4.32 3hm4A1 ALA 41 HB3 0.04 -0.00 0.01 -0.04 1.41 1.41 3hm4A1 LYS 42 H -0.00 0.18 0.03 -0.55 8.42 8.07 3hm4A1 LYS 42 HA -0.08 0.41 0.97 -0.75 4.32 4.86 3hm4A1 LYS 42 HB2 -0.02 -0.04 -0.12 -0.04 1.87 1.65 3hm4A1 LYS 42 HB3 -0.02 -0.07 0.05 -0.04 1.79 1.71 3hm4A1 LYS 42 HG2 -0.05 -0.09 -0.19 -0.04 1.46 1.09 3hm4A1 LYS 42 HG3 -0.05 0.26 -0.14 -0.04 1.46 1.49 3hm4A1 LYS 42 HD2 -0.01 -0.02 -0.07 -0.04 1.69 1.55 3hm4A1 LYS 42 HD3 -0.01 -0.07 -0.05 -0.04 1.68 1.50 3hm4A1 LYS 42 HE2 -0.01 -0.06 -0.02 -0.04 2.99 2.86 3hm4A1 LYS 42 HE3 -0.02 -0.09 -0.01 -0.04 2.99 2.84 3hm4A1 GLY 43 H -0.34 0.78 0.17 -0.55 8.43 8.49 3hm4A1 GLY 43 HA2 -0.08 -0.01 0.41 -0.51 4.01 3.83 3hm4A1 GLY 43 HA3 -0.09 0.01 0.25 -0.51 4.01 3.67 3hm4A1 ASP 44 H 0.02 0.51 0.28 -0.55 8.40 8.66 3hm4A1 ASP 44 HA 0.03 0.25 0.67 -0.75 4.63 4.82 3hm4A1 ASP 44 HB2 0.07 0.01 0.02 -0.04 2.71 2.77 3hm4A1 ASP 44 HB3 0.05 0.03 0.05 -0.04 2.70 2.78 3hm4A1 VAL 45 H 0.19 0.29 0.23 -0.55 8.24 8.39 3hm4A1 VAL 45 HA 0.20 0.44 0.86 -0.75 4.13 4.88 3hm4A1 VAL 45 HB 0.07 -0.13 0.08 -0.04 2.12 2.10 3hm4A1 VAL 45 HG13 0.01 0.02 -0.10 -0.04 0.97 0.86 3hm4A1 VAL 45 HG23 0.02 -0.01 -0.17 -0.04 0.95 0.74 3hm4A1 SER 46 H 0.16 0.63 0.21 -0.55 8.46 8.91 3hm4A1 SER 46 HA 0.24 0.24 1.09 -0.75 4.49 5.31 3hm4A1 SER 46 HB2 0.18 -0.04 -0.08 -0.04 3.95 3.97 3hm4A1 SER 46 HB3 0.14 0.05 0.04 -0.04 3.93 4.12 3hm4A1 ALA 47 H 0.11 0.56 0.44 -0.55 8.40 8.96 3hm4A1 ALA 47 HA 0.04 0.29 0.92 -0.75 4.34 4.84 3hm4A1 ALA 47 HB3 0.07 -0.00 0.00 -0.04 1.41 1.45 3hm4A1 VAL 48 H 0.02 0.61 0.40 -0.55 8.24 8.72 3hm4A1 VAL 48 HA 0.05 0.28 1.07 -0.75 4.13 4.78 3hm4A1 VAL 48 HB -0.00 -0.03 -0.23 -0.04 2.12 1.81 3hm4A1 VAL 48 HG13 -0.02 0.00 -0.10 -0.04 0.97 0.82 3hm4A1 VAL 48 HG23 0.02 -0.00 -0.17 -0.04 0.95 0.76 3hm4A1 VAL 49 H 0.07 0.61 0.33 -0.55 8.24 8.70 3hm4A1 VAL 49 HA 0.03 0.12 0.77 -0.75 4.13 4.30 3hm4A1 VAL 49 HB 0.03 -0.02 -0.25 -0.04 2.12 1.84 3hm4A1 VAL 49 HG13 0.05 0.02 -0.03 -0.04 0.97 0.96 3hm4A1 VAL 49 HG23 0.03 0.03 -0.27 -0.04 0.95 0.70 3hm4A1 GLY 50 H 0.04 0.16 0.13 -0.55 8.43 8.20 3hm4A1 GLY 50 HA2 0.06 0.14 0.81 -0.51 4.01 4.51 3hm4A1 GLY 50 HA3 0.04 0.02 0.41 -0.51 4.01 3.97 3hm4A1 ILE 51 H 0.06 0.60 0.28 -0.55 8.25 8.63 3hm4A1 ILE 51 HA 0.09 0.33 0.94 -0.75 4.18 4.78 3hm4A1 ILE 51 HB 0.06 0.08 0.02 -0.04 1.89 2.01 3hm4A1 ILE 51 HG12 0.01 -0.11 -0.33 -0.04 1.49 1.02 3hm4A1 ILE 51 HG13 0.02 -0.04 -0.24 -0.04 1.21 0.90 3hm4A1 ILE 51 HG23 0.02 -0.00 -0.25 -0.04 0.93 0.66 3hm4A1 ILE 51 HD13 -0.32 0.01 -0.17 -0.04 0.88 0.36 3hm4A1 THR 52 H 0.18 0.60 0.35 -0.55 8.28 8.87 3hm4A1 THR 52 HA 0.14 0.12 1.02 -0.75 4.39 4.91 3hm4A1 THR 52 HB 0.05 0.04 0.06 -0.04 4.32 4.43 3hm4A1 THR 52 HG23 0.06 -0.02 -0.22 -0.04 1.22 1.00 3hm4A1 GLY 53 H 0.04 0.26 0.08 -0.55 8.43 8.26 3hm4A1 GLY 53 HA2 -0.11 0.03 0.47 -0.51 4.01 3.89 3hm4A1 GLY 53 HA3 -0.45 0.16 0.59 -0.51 4.01 3.80 3hm4A1 HIS 54 H -0.21 0.27 0.16 -0.55 8.41 8.09 3hm4A1 HIS 54 HA -0.07 0.04 0.39 -0.75 4.63 4.24 3hm4A1 HIS 54 HB2 -0.05 -0.03 0.11 -0.04 3.26 3.25 3hm4A1 HIS 54 HB3 -0.13 0.07 0.14 -0.04 3.20 3.25 3hm4A1 HIS 54 HD2 0.02 -0.04 -0.14 -0.04 6.97 6.77 3hm4A1 HIS 54 HE1 0.22 0.02 -0.10 -0.04 7.75 7.85 3hm4A1 LYS 55 H -0.53 0.13 -0.15 -0.55 8.42 7.31 3hm4A1 LYS 55 HA -0.06 0.20 0.60 -0.75 4.32 4.30 3hm4A1 LYS 55 HB2 -0.23 -0.04 -0.07 -0.04 1.87 1.49 3hm4A1 LYS 55 HB3 -0.03 -0.04 0.00 -0.04 1.79 1.69 3hm4A1 LYS 55 HG2 -0.03 -0.02 0.02 -0.04 1.46 1.40 3hm4A1 LYS 55 HG3 -0.21 -0.01 -0.35 -0.04 1.46 0.85 3hm4A1 LYS 55 HD2 0.02 -0.00 -0.14 -0.04 1.69 1.53 3hm4A1 LYS 55 HD3 0.03 -0.02 -0.22 -0.04 1.68 1.43 3hm4A1 LYS 55 HE2 0.07 -0.03 -0.05 -0.04 2.99 2.93 3hm4A1 LYS 55 HE3 0.18 0.02 -0.08 -0.04 2.99 3.06 3hm4A1 ASN 56 H 0.02 0.54 0.22 -0.55 8.53 8.77 3hm4A1 ASN 56 HA 0.12 0.20 0.96 -0.75 4.76 5.28 3hm4A1 ASN 56 HB2 0.03 -0.04 0.14 -0.04 2.88 2.97 3hm4A1 ASN 56 HB3 0.05 0.05 0.18 -0.04 2.79 3.03 3hm4A1 ASN 56 HD21 0.02 0.03 -0.01 -0.04 7.03 7.02 3hm4A1 ASN 56 HD22 0.02 -0.03 0.03 -0.04 7.74 7.73 3hm4A1 GLY 57 H 0.07 0.73 0.40 -0.55 8.43 9.09 3hm4A1 GLY 57 HA2 0.03 -0.01 0.47 -0.51 4.01 3.99 3hm4A1 GLY 57 HA3 0.02 0.30 0.46 -0.51 4.01 4.28 3hm4A1 SER 58 H -0.00 0.46 0.36 -0.55 8.46 8.73 3hm4A1 SER 58 HA 0.06 0.17 0.86 -0.75 4.49 4.83 3hm4A1 SER 58 HB2 0.13 0.06 -0.32 -0.04 3.95 3.78 3hm4A1 SER 58 HB3 0.22 -0.08 -0.11 -0.04 3.93 3.91 3hm4A1 ILE 59 H 0.08 0.71 0.36 -0.55 8.25 8.85 3hm4A1 ILE 59 HA 0.03 0.27 1.04 -0.75 4.18 4.77 3hm4A1 ILE 59 HB 0.08 0.00 0.13 -0.04 1.89 2.06 3hm4A1 ILE 59 HG12 0.12 0.01 -0.04 -0.04 1.49 1.54 3hm4A1 ILE 59 HG13 0.09 -0.09 -0.25 -0.04 1.21 0.92 3hm4A1 ILE 59 HG23 0.10 -0.00 -0.07 -0.04 0.93 0.92 3hm4A1 ILE 59 HD13 0.15 0.01 -0.10 -0.04 0.88 0.89 3hm4A1 SER 60 H 0.09 0.69 0.36 -0.55 8.46 9.06 3hm4A1 SER 60 HA 0.08 0.31 1.00 -0.75 4.49 5.13 3hm4A1 SER 60 HB2 0.08 0.07 0.09 -0.04 3.95 4.15 3hm4A1 SER 60 HB3 0.14 -0.04 -0.05 -0.04 3.93 3.93 3hm4A1 VAL 61 H 0.05 0.67 0.38 -0.55 8.24 8.79 3hm4A1 VAL 61 HA -0.04 0.00 0.93 -0.75 4.13 4.26 3hm4A1 VAL 61 HB -0.08 0.00 -0.11 -0.04 2.12 1.89 3hm4A1 VAL 61 HG13 0.08 0.01 -0.02 -0.04 0.97 0.99 3hm4A1 VAL 61 HG23 -0.67 0.01 -0.18 -0.04 0.95 0.06 3hm4A1 THR 62 H -0.06 0.65 0.30 -0.55 8.28 8.62 3hm4A1 THR 62 HA 0.09 0.21 1.00 -0.75 4.39 4.94 3hm4A1 THR 62 HB 0.02 -0.03 0.06 -0.04 4.32 4.33 3hm4A1 THR 62 HG23 0.01 -0.01 -0.43 -0.04 1.22 0.74 3hm4A1 PHE 63 H 0.29 0.91 0.38 -0.55 8.34 9.37 3hm4A1 PHE 63 HA 0.17 0.13 1.01 -0.75 4.62 5.17 3hm4A1 PHE 63 HB2 0.04 0.03 0.16 -0.04 3.15 3.33 3hm4A1 PHE 63 HB3 0.05 0.03 0.04 -0.04 3.06 3.14 3hm4A1 PHE 63 HD2 -0.01 0.08 -0.16 -0.04 7.28 7.14 3hm4A1 PHE 63 HE2 -0.36 0.04 -0.16 -0.04 7.38 6.86 3hm4A1 PHE 63 HZ -0.36 0.07 -0.13 -0.04 7.32 6.86 3hm4A1 THR 64 H 0.21 0.61 0.36 -0.55 8.28 8.91 3hm4A1 THR 64 HA 0.09 0.09 0.79 -0.75 4.39 4.60 3hm4A1 THR 64 HB 0.08 -0.07 0.18 -0.04 4.32 4.47 3hm4A1 THR 64 HG23 0.08 0.05 0.12 -0.04 1.22 1.43 3hm4A1 LYS 65 H 0.06 0.18 0.19 -0.55 8.42 8.30 3hm4A1 LYS 65 HA 0.05 0.13 0.25 -0.75 4.32 4.00 3hm4A1 LYS 65 HB2 0.04 0.04 0.16 -0.04 1.87 2.06 3hm4A1 LYS 65 HB3 0.04 -0.04 0.17 -0.04 1.79 1.91 3hm4A1 LYS 65 HG2 0.02 0.00 -0.20 -0.04 1.46 1.24 3hm4A1 LYS 65 HG3 0.02 0.05 0.01 -0.04 1.46 1.50 3hm4A1 LYS 65 HD2 0.02 -0.02 0.02 -0.04 1.69 1.67 3hm4A1 LYS 65 HD3 0.02 0.04 -0.02 -0.04 1.68 1.68 3hm4A1 LYS 65 HE2 0.03 -0.04 0.04 -0.04 2.99 2.98 3hm4A1 LYS 65 HE3 0.02 0.03 0.02 -0.04 2.99 3.02 3hm4A1 GLN 66 H 0.06 0.05 -0.08 -0.55 8.47 7.95 3hm4A1 GLN 66 HA 0.04 0.00 0.33 -0.75 4.36 3.97 3hm4A1 GLN 66 HB2 0.06 0.00 0.07 -0.04 2.15 2.24 3hm4A1 GLN 66 HB3 0.09 0.00 0.01 -0.04 2.02 2.08 3hm4A1 GLN 66 HG2 0.14 0.19 -0.28 -0.04 2.40 2.40 3hm4A1 GLN 66 HG3 0.09 -0.01 -0.01 -0.04 2.39 2.42 3hm4A1 GLN 66 HE21 0.07 0.05 -0.03 -0.04 6.97 7.02 3hm4A1 GLN 66 HE22 0.19 0.04 -0.02 -0.04 7.69 7.86 3hm4A1 CYS 67 H 0.13 -0.00 -0.28 -0.55 8.50 7.80 3hm4A1 CYS 67 HA 0.14 0.25 0.48 -0.75 4.58 4.69 3hm4A1 CYS 67 HB2 0.24 -0.12 -0.19 -0.04 2.97 2.86 3hm4A1 CYS 67 HB3 0.35 -0.01 0.05 -0.04 2.97 3.31 3hm4A1 ALA 68 H 0.05 0.51 -0.09 -0.55 8.40 8.33 3hm4A1 ALA 68 HA -0.52 0.05 0.37 -0.75 4.34 3.49 3hm4A1 ALA 68 HB3 -0.14 0.00 0.02 -0.04 1.41 1.25 3hm4A1 ILE 69 H -0.04 0.51 -0.18 -0.55 8.25 7.99 3hm4A1 ILE 69 HA -0.07 0.01 0.44 -0.75 4.18 3.80 3hm4A1 ILE 69 HB -0.02 0.06 0.14 -0.04 1.89 2.03 3hm4A1 ILE 69 HG12 -0.03 -0.03 0.01 -0.04 1.49 1.39 3hm4A1 ILE 69 HG13 -0.02 0.06 0.04 -0.04 1.21 1.25 3hm4A1 ILE 69 HG23 -0.04 -0.01 -0.10 -0.04 0.93 0.74 3hm4A1 ILE 69 HD13 -0.00 -0.03 -0.06 -0.04 0.88 0.74 3hm4A1 ALA 70 H -0.06 0.52 -0.14 -0.55 8.40 8.18 3hm4A1 ALA 70 HA -0.19 -0.01 0.31 -0.75 4.34 3.70 3hm4A1 ALA 70 HB3 -0.21 0.02 0.10 -0.04 1.41 1.28 3hm4A1 VAL 71 H -0.12 0.48 -0.19 -0.55 8.24 7.86 3hm4A1 VAL 71 HA -0.08 0.08 0.46 -0.75 4.13 3.83 3hm4A1 VAL 71 HB -0.31 0.03 0.12 -0.04 2.12 1.91 3hm4A1 VAL 71 HG13 -0.18 -0.00 -0.17 -0.04 0.97 0.58 3hm4A1 VAL 71 HG23 -0.12 0.04 -0.03 -0.04 0.95 0.79 3hm4A1 VAL 72 H -0.14 0.44 -0.13 -0.55 8.24 7.86 3hm4A1 VAL 72 HA -0.09 0.02 0.32 -0.75 4.13 3.62 3hm4A1 VAL 72 HB -0.09 0.06 0.12 -0.04 2.12 2.17 3hm4A1 VAL 72 HG13 -0.06 -0.02 -0.21 -0.04 0.97 0.64 3hm4A1 VAL 72 HG23 -0.12 0.02 -0.01 -0.04 0.95 0.80 3hm4A1 LYS 73 H -0.09 0.52 -0.19 -0.55 8.42 8.11 3hm4A1 LYS 73 HA -0.05 0.23 0.19 -0.75 4.32 3.94 3hm4A1 LYS 73 HB2 -0.10 0.04 0.03 -0.04 1.87 1.80 3hm4A1 LYS 73 HB3 -0.07 -0.15 -0.21 -0.04 1.79 1.33 3hm4A1 LYS 73 HG2 -0.05 0.07 -0.11 -0.04 1.46 1.34 3hm4A1 LYS 73 HG3 -0.06 0.06 -0.03 -0.04 1.46 1.39 3hm4A1 LYS 73 HD2 -0.08 -0.05 -0.10 -0.04 1.69 1.42 3hm4A1 LYS 73 HD3 -0.05 -0.05 0.02 -0.04 1.68 1.55 3hm4A1 LYS 73 HE2 -0.03 0.10 0.04 -0.04 2.99 3.05 3hm4A1 LYS 73 HE3 -0.04 -0.09 -0.03 -0.04 2.99 2.79 3hm4A1 ALA 74 H -0.08 0.58 -0.20 -0.55 8.40 8.15 3hm4A1 ALA 74 HA -0.04 -0.07 0.35 -0.75 4.34 3.83 3hm4A1 ALA 74 HB3 -0.04 0.00 0.19 -0.04 1.41 1.53 3hm4A1 LEU 76 HA -0.03 -0.12 0.28 -0.75 4.35 3.73 3hm4A1 LEU 76 HB2 -0.04 0.10 0.11 -0.04 1.64 1.77 3hm4A1 LEU 76 HB3 -0.03 -0.15 0.15 -0.04 1.64 1.57 3hm4A1 LEU 76 HG -0.04 0.08 0.10 -0.04 1.64 1.74 3hm4A1 LEU 76 HD13 -0.04 -0.04 0.07 -0.04 0.93 0.88 3hm4A1 LEU 76 HD23 -0.02 -0.02 0.05 -0.04 0.89 0.85 3hm4A1 GLY 77 H -0.03 0.59 -0.39 -0.55 8.43 8.05 3hm4A1 GLY 77 HA2 -0.02 -0.05 0.36 -0.51 4.01 3.79 3hm4A1 GLY 77 HA3 -0.02 0.03 0.79 -0.51 4.01 4.30 3hm4A1 ASP 78 H -0.02 0.11 0.11 -0.55 8.40 8.05 3hm4A1 ASP 78 HA -0.04 0.07 0.26 -0.75 4.63 4.17 3hm4A1 ASP 79 H -0.02 0.08 -0.30 -0.55 8.40 7.61 3hm4A1 ASP 79 HA -0.02 0.00 0.62 -0.75 4.63 4.49 3hm4A1 ASP 79 HB2 -0.01 0.00 0.07 -0.04 2.71 2.73 3hm4A1 ASP 79 HB3 -0.01 0.00 -0.03 -0.04 2.70 2.62 3hm4A1 ILE 80 H -0.02 0.16 0.07 -0.55 8.25 7.90 3hm4A1 ILE 80 HA -0.03 0.26 0.58 -0.75 4.18 4.24 3hm4A1 ILE 80 HB -0.02 -0.05 0.05 -0.04 1.89 1.83 3hm4A1 ILE 80 HG12 -0.04 0.17 -0.23 -0.04 1.49 1.35 3hm4A1 ILE 80 HG13 -0.03 0.10 -0.17 -0.04 1.21 1.07 3hm4A1 ILE 80 HG23 -0.03 -0.04 -0.35 -0.04 0.93 0.47 3hm4A1 ILE 80 HD13 -0.04 -0.01 -0.05 -0.04 0.88 0.73 3hm4A1 GLN 81 H -0.02 0.27 0.08 -0.55 8.47 8.25 3hm4A1 GLN 81 HA -0.01 0.08 0.28 -0.75 4.36 3.95 3hm4A1 GLN 81 HB2 -0.02 0.10 0.10 -0.04 2.15 2.29 3hm4A1 GLN 81 HB3 -0.02 -0.04 0.12 -0.04 2.02 2.04 3hm4A1 GLN 81 HG2 -0.01 -0.05 -0.16 -0.04 2.40 2.14 3hm4A1 GLN 81 HG3 -0.01 -0.01 0.02 -0.04 2.39 2.35 3hm4A1 GLN 81 HE21 -0.01 0.01 -0.00 -0.04 6.97 6.93 3hm4A1 GLN 81 HE22 -0.01 -0.02 -0.00 -0.04 7.69 7.61 3hm4A1 ASP 82 H -0.02 0.18 -0.20 -0.55 8.40 7.81 3hm4A1 ASP 82 HA -0.01 0.13 0.65 -0.75 4.63 4.64 3hm4A1 ASP 82 HB2 -0.01 0.21 -0.17 -0.04 2.71 2.69 3hm4A1 ASP 82 HB3 -0.02 -0.01 0.04 -0.04 2.70 2.67 3hm4A1 ILE 83 H -0.02 0.26 0.04 -0.55 8.25 7.99 3hm4A1 ILE 83 HA -0.03 0.10 0.26 -0.75 4.18 3.76 3hm4A1 ILE 83 HB -0.02 0.07 0.07 -0.04 1.89 1.97 3hm4A1 ILE 83 HG12 -0.02 0.03 -0.03 -0.04 1.49 1.43 3hm4A1 ILE 83 HG13 -0.02 0.01 -0.12 -0.04 1.21 1.03 3hm4A1 ILE 83 HG23 -0.01 0.01 -0.01 -0.04 0.93 0.88 3hm4A1 ILE 83 HD13 -0.04 0.01 -0.01 -0.04 0.88 0.80 3hm4A1 ILE 84 H -0.02 0.08 -0.16 -0.55 8.25 7.61 3hm4A1 ILE 84 HA -0.02 0.14 0.43 -0.75 4.18 3.98 3hm4A1 ILE 84 HB -0.01 -0.05 0.10 -0.04 1.89 1.89 3hm4A1 ILE 84 HG12 -0.01 -0.07 0.05 -0.04 1.49 1.42 3hm4A1 ILE 84 HG13 -0.01 0.06 0.03 -0.04 1.21 1.25 3hm4A1 ILE 84 HG23 -0.02 0.03 -0.07 -0.04 0.93 0.83 3hm4A1 ILE 84 HD13 -0.01 0.02 -0.05 -0.04 0.88 0.80 3hm4A1 GLN 85 H -0.02 0.07 -0.09 -0.55 8.47 7.88 3hm4A1 GLN 85 HA -0.02 0.09 0.39 -0.75 4.36 4.07 3hm4A1 GLN 85 HB2 -0.02 -0.02 0.10 -0.04 2.15 2.17 3hm4A1 GLN 85 HB3 -0.02 0.04 0.08 -0.04 2.02 2.08 3hm4A1 GLN 85 HG2 -0.02 0.02 -0.02 -0.04 2.40 2.35 3hm4A1 GLN 85 HG3 -0.02 0.02 -0.15 -0.04 2.39 2.20 3hm4A1 GLN 85 HE21 -0.01 0.03 0.01 -0.04 6.97 6.96 3hm4A1 GLN 85 HE22 -0.02 0.00 0.02 -0.04 7.69 7.66 3hm4A1 ASP 86 H -0.03 0.57 -0.12 -0.55 8.40 8.27 3hm4A1 ASP 86 HA -0.03 0.07 0.45 -0.75 4.63 4.37 3hm4A1 ASP 86 HB2 -0.04 -0.00 -0.01 -0.04 2.71 2.62 3hm4A1 ASP 86 HB3 -0.04 0.13 0.01 -0.04 2.70 2.76 3hm4A1 THR 87 H -0.04 0.46 -0.19 -0.55 8.28 7.96 3hm4A1 THR 87 HA -0.09 0.04 0.53 -0.75 4.39 4.12 3hm4A1 THR 87 HB -0.04 0.06 0.16 -0.04 4.32 4.47 3hm4A1 THR 87 HG23 -0.07 -0.01 -0.10 -0.04 1.22 1.00 3hm4A1 LYS 88 H -0.03 0.56 -0.08 -0.55 8.42 8.31 3hm4A1 LYS 88 HA -0.03 -0.02 0.39 -0.75 4.32 3.91 3hm4A1 LYS 88 HB2 -0.02 0.01 0.14 -0.04 1.87 1.95 3hm4A1 LYS 88 HB3 -0.02 0.12 0.21 -0.04 1.79 2.05 3hm4A1 LYS 88 HG2 -0.02 0.03 -0.24 -0.04 1.46 1.19 3hm4A1 LYS 88 HG3 -0.02 -0.05 0.04 -0.04 1.46 1.39 3hm4A1 LYS 88 HD2 -0.02 -0.02 0.01 -0.04 1.69 1.62 3hm4A1 LYS 88 HD3 -0.02 -0.01 0.01 -0.04 1.68 1.62 3hm4A1 LYS 88 HE2 -0.01 0.01 -0.02 -0.04 2.99 2.93 3hm4A1 LYS 88 HE3 -0.01 0.00 0.01 -0.04 2.99 2.95 3hm4A1 ASP 89 H -0.03 0.57 -0.14 -0.55 8.40 8.25 3hm4A1 ASP 89 HA -0.02 0.02 0.36 -0.75 4.63 4.23 3hm4A1 ASP 89 HB2 -0.03 0.05 0.17 -0.04 2.71 2.86 3hm4A1 ASP 89 HB3 -0.02 -0.01 0.01 -0.04 2.70 2.64 3hm4A1 ALA 90 H -0.05 0.65 -0.05 -0.55 8.40 8.41 3hm4A1 ALA 90 HA -0.05 0.06 0.37 -0.75 4.34 3.97 3hm4A1 ALA 90 HB3 -0.08 0.02 0.08 -0.04 1.41 1.39 3hm4A1 VAL 91 H -0.09 0.56 0.01 -0.55 8.24 8.18 3hm4A1 VAL 91 HA -0.10 0.03 0.40 -0.75 4.13 3.70 3hm4A1 VAL 91 HB -0.08 0.17 0.05 -0.04 2.12 2.22 3hm4A1 VAL 91 HG13 0.04 -0.03 -0.19 -0.04 0.97 0.76 3hm4A1 VAL 91 HG23 -0.32 -0.02 -0.00 -0.04 0.95 0.56 3hm4A1 GLY 92 H -0.03 0.49 -0.31 -0.55 8.43 8.03 3hm4A1 GLY 92 HA2 -0.00 -0.06 0.36 -0.51 4.01 3.80 3hm4A1 GLY 92 HA3 -0.01 0.15 0.29 -0.51 4.01 3.93 3hm4A1 GLU 93 H -0.02 0.53 -0.23 -0.55 8.60 8.32 3hm4A1 GLU 93 HA -0.01 -0.02 0.47 -0.75 4.29 3.98 3hm4A1 GLU 93 HB2 -0.02 0.01 0.12 -0.04 2.09 2.16 3hm4A1 GLU 93 HB3 -0.03 0.12 0.14 -0.04 1.99 2.19 3hm4A1 GLU 93 HG2 -0.02 -0.01 -0.03 -0.04 2.34 2.24 3hm4A1 GLU 93 HG3 -0.01 0.03 -0.23 -0.04 2.34 2.08 3hm4A1 VAL 94 H -0.03 0.57 -0.08 -0.55 8.24 8.15 3hm4A1 VAL 94 HA -0.02 0.02 0.40 -0.75 4.13 3.78 3hm4A1 VAL 94 HB -0.02 0.05 0.12 -0.04 2.12 2.22 3hm4A1 VAL 94 HG13 -0.00 -0.04 -0.19 -0.04 0.97 0.69 3hm4A1 VAL 94 HG23 -0.06 0.04 -0.02 -0.04 0.95 0.88 3hm4A1 THR 95 H 0.01 0.48 -0.35 -0.55 8.28 7.87 3hm4A1 THR 95 HA 0.02 -0.02 0.34 -0.75 4.39 3.97 3hm4A1 THR 95 HB 0.02 0.11 0.08 -0.04 4.32 4.49 3hm4A1 THR 95 HG23 0.03 -0.05 -0.20 -0.04 1.22 0.96 3hm4A1 ASN 96 H 0.00 0.56 -0.09 -0.55 8.53 8.46 3hm4A1 ASN 96 HA 0.01 -0.01 0.35 -0.75 4.76 4.36 3hm4A1 ASN 96 HB2 -0.00 0.16 0.21 -0.04 2.88 3.21 3hm4A1 ASN 96 HB3 0.00 -0.07 0.14 -0.04 2.79 2.82 3hm4A1 ASN 96 HD21 0.00 -0.07 0.04 -0.04 7.03 6.96 3hm4A1 ASN 96 HD22 -0.00 0.03 -0.02 -0.04 7.74 7.71 3hm4A1 ILE 98 HA 0.00 -0.11 0.23 -0.75 4.18 3.54 3hm4A1 ILE 98 HB 0.02 0.09 0.05 -0.04 1.89 2.00 3hm4A1 ILE 98 HG12 0.00 -0.07 -0.12 -0.04 1.49 1.26 3hm4A1 ILE 98 HG13 -0.01 0.23 0.08 -0.04 1.21 1.47 3hm4A1 ILE 98 HG23 0.05 -0.04 -0.18 -0.04 0.93 0.72 3hm4A1 ILE 98 HD13 -0.03 -0.03 -0.10 -0.04 0.88 0.68 3hm4A1 SER 99 H 0.01 0.78 -0.58 -0.55 8.46 8.13 3hm4A1 SER 99 HA 0.01 -0.06 0.38 -0.75 4.49 4.07 3hm4A1 SER 99 HB2 0.03 -0.01 0.05 -0.04 3.95 3.98 3hm4A1 SER 99 HB3 0.01 0.16 0.16 -0.04 3.93 4.23 3hm4A1 GLY 100 H -0.00 0.71 0.29 -0.55 8.43 8.88 3hm4A1 GLY 100 HA2 -0.00 0.02 0.39 -0.51 4.01 3.91 3hm4A1 GLY 100 HA3 -0.00 0.08 0.33 -0.51 4.01 3.90 3hm4A1 GLN 101 H -0.02 0.22 -0.22 -0.55 8.47 7.90 3hm4A1 GLN 101 HA -0.03 0.04 0.40 -0.75 4.36 4.02 3hm4A1 GLN 101 HB2 -0.02 0.10 0.12 -0.04 2.15 2.30 3hm4A1 GLN 101 HB3 -0.02 -0.04 0.04 -0.04 2.02 1.95 3hm4A1 GLN 101 HG2 -0.01 -0.02 -0.03 -0.04 2.40 2.29 3hm4A1 GLN 101 HG3 -0.01 0.01 -0.04 -0.04 2.39 2.31 3hm4A1 GLN 101 HE21 0.00 -0.01 -0.05 -0.04 6.97 6.87 3hm4A1 GLN 101 HE22 -0.00 0.01 -0.06 -0.04 7.69 7.60 3hm4A1 ALA 102 H -0.07 0.74 -0.04 -0.55 8.40 8.48 3hm4A1 ALA 102 HA -0.24 0.06 0.38 -0.75 4.34 3.79 3hm4A1 ALA 102 HB3 -0.35 -0.00 0.00 -0.04 1.41 1.02 3hm4A1 ARG 103 H -0.09 0.65 -0.14 -0.55 8.46 8.33 3hm4A1 ARG 103 HA -0.07 -0.01 0.47 -0.75 4.34 3.98 3hm4A1 ARG 103 HB2 0.00 0.13 0.14 -0.04 1.90 2.13 3hm4A1 ARG 103 HB3 0.07 0.01 0.09 -0.04 1.80 1.94 3hm4A1 ARG 103 HG2 -0.04 -0.10 -0.05 -0.04 1.67 1.44 3hm4A1 ARG 103 HG3 -0.06 0.08 0.03 -0.04 1.67 1.68 3hm4A1 ARG 103 HD2 0.12 0.12 -0.46 -0.04 3.22 2.96 3hm4A1 ARG 103 HD3 0.05 -0.04 -0.26 -0.04 3.22 2.93 3hm4A1 ALA 104 H -0.04 0.54 -0.15 -0.55 8.40 8.21 3hm4A1 ALA 104 HA -0.00 0.01 0.45 -0.75 4.34 4.04 3hm4A1 ALA 104 HB3 -0.02 0.02 0.12 -0.04 1.41 1.49 3hm4A1 ALA 105 H -0.07 0.53 -0.15 -0.55 8.40 8.16 3hm4A1 ALA 105 HA -0.04 -0.01 0.44 -0.75 4.34 3.98 3hm4A1 ALA 105 HB3 -0.10 0.01 0.13 -0.04 1.41 1.40 3hm4A1 LEU 106 H -0.11 0.57 -0.08 -0.55 8.37 8.20 3hm4A1 LEU 106 HA -0.02 0.01 0.49 -0.75 4.35 4.08 3hm4A1 LEU 106 HB2 0.04 0.06 0.16 -0.04 1.64 1.85 3hm4A1 LEU 106 HB3 0.25 -0.01 -0.00 -0.04 1.64 1.83 3hm4A1 LEU 106 HG -0.35 0.02 0.01 -0.04 1.64 1.28 3hm4A1 LEU 106 HD13 -0.62 -0.03 -0.16 -0.04 0.93 0.08 3hm4A1 LEU 106 HD23 -0.05 -0.01 -0.02 -0.04 0.89 0.76 3hm4A1 SER 107 H 0.03 0.51 -0.15 -0.55 8.46 8.30 3hm4A1 SER 107 HA 0.03 0.00 0.51 -0.75 4.49 4.27 3hm4A1 SER 107 HB2 0.03 0.00 0.18 -0.04 3.95 4.12 3hm4A1 SER 107 HB3 0.01 0.00 0.19 -0.04 3.93 4.08 3hm4A1 GLU 108 H -0.01 0.36 -0.28 -0.55 8.60 8.12 3hm4A1 GLU 108 HA -0.01 0.02 0.33 -0.75 4.29 3.88 3hm4A1 GLU 108 HB2 -0.01 0.13 0.18 -0.04 2.09 2.35 3hm4A1 GLU 108 HB3 -0.01 -0.09 0.12 -0.04 1.99 1.97 3hm4A1 GLU 108 HG2 -0.01 -0.05 -0.01 -0.04 2.34 2.23 3hm4A1 GLU 108 HG3 -0.01 0.18 0.04 -0.04 2.34 2.52 3hm4A1 GLY 110 HA2 -0.02 0.00 0.13 -0.51 4.01 3.60 3hm4A1 GLY 110 HA3 -0.03 -0.12 0.19 -0.51 4.01 3.55 3hm4A1 THR 112 HA 0.02 -0.08 0.29 -0.75 4.39 3.87 3hm4A1 THR 112 HB -0.08 -0.05 0.09 -0.04 4.32 4.25 3hm4A1 THR 112 HG23 -0.01 -0.01 -0.19 -0.04 1.22 0.97 3hm4A1 PHE 113 H 0.18 0.18 0.17 -0.55 8.34 8.32 3hm4A1 PHE 113 HA 0.03 0.34 1.15 -0.75 4.62 5.38 3hm4A1 PHE 113 HB2 0.01 -0.07 0.06 -0.04 3.15 3.10 3hm4A1 PHE 113 HB3 0.02 0.03 -0.01 -0.04 3.06 3.07 3hm4A1 PHE 113 HD2 0.02 -0.01 -0.25 -0.04 7.28 6.99 3hm4A1 PHE 113 HE2 0.01 0.06 -0.18 -0.04 7.38 7.24 3hm4A1 PHE 113 HZ 0.05 -0.05 -0.14 -0.04 7.32 7.14 3hm4A1 GLN 114 H 0.13 0.52 0.36 -0.55 8.47 8.93 3hm4A1 GLN 114 HA 0.07 0.14 0.86 -0.75 4.36 4.68 3hm4A1 GLN 114 HB2 0.06 -0.06 0.03 -0.04 2.15 2.14 3hm4A1 GLN 114 HB3 0.04 0.02 0.05 -0.04 2.02 2.09 3hm4A1 GLN 114 HG2 0.03 0.03 -0.04 -0.04 2.40 2.38 3hm4A1 GLN 114 HG3 0.03 -0.02 -0.02 -0.04 2.39 2.33 3hm4A1 GLN 114 HE21 0.01 0.00 -0.08 -0.04 6.97 6.86 3hm4A1 GLN 114 HE22 0.01 0.01 -0.15 -0.04 7.69 7.52 3hm4A1 GLY 115 H 0.05 0.20 0.18 -0.55 8.43 8.31 3hm4A1 GLY 115 HA2 0.06 0.23 1.03 -0.51 4.01 4.81 3hm4A1 GLY 115 HA3 0.04 0.04 0.30 -0.51 4.01 3.88 3hm4A1 ALA 116 H 0.04 0.63 0.23 -0.55 8.40 8.76 3hm4A1 ALA 116 HA 0.02 0.07 0.64 -0.75 4.34 4.33 3hm4A1 ALA 116 HB3 0.03 -0.06 0.14 -0.04 1.41 1.48 3hm4A1 THR 117 H 0.02 0.06 0.18 -0.55 8.28 7.98 3hm4A1 THR 117 HA 0.01 0.18 0.74 -0.75 4.39 4.57 3hm4A1 THR 117 HB 0.01 0.11 0.09 -0.04 4.32 4.49 3hm4A1 THR 117 HG23 0.01 -0.01 0.04 -0.04 1.22 1.22 3hm4A1 PRO 118 HA 0.02 0.21 0.74 -0.51 4.44 4.89 3hm4A1 PRO 118 HB2 0.01 -0.03 -0.08 -0.04 2.28 2.14 3hm4A1 PRO 118 HB3 0.02 -0.00 -0.01 -0.04 2.02 1.99 3hm4A1 PRO 118 HG2 0.01 0.12 0.05 -0.04 2.03 2.16 3hm4A1 PRO 118 HG3 0.02 0.06 -0.09 -0.04 2.03 1.98 3hm4A1 PRO 118 HD2 0.01 0.06 0.20 -0.04 3.68 3.90 3hm4A1 PRO 118 HD3 0.01 0.20 0.27 -0.04 3.65 4.09 3hm4A1 SER 119 H 0.01 0.56 0.43 -0.55 8.46 8.91 3hm4A1 SER 119 HA -0.01 0.16 0.76 -0.75 4.49 4.65 3hm4A1 SER 119 HB2 -0.01 -0.04 0.06 -0.04 3.95 3.92 3hm4A1 SER 119 HB3 -0.02 0.01 0.01 -0.04 3.93 3.89 3hm4A1 VAL 120 H -0.02 0.22 0.17 -0.55 8.24 8.06 3hm4A1 VAL 120 HA 0.00 0.25 1.08 -0.75 4.13 4.70 3hm4A1 VAL 120 HB -0.02 -0.05 0.13 -0.04 2.12 2.14 3hm4A1 VAL 120 HG13 -0.01 0.01 -0.14 -0.04 0.97 0.79 3hm4A1 VAL 120 HG23 -0.00 0.02 -0.13 -0.04 0.95 0.79 3hm4A1 ILE 121 H -0.03 0.85 0.24 -0.55 8.25 8.77 3hm4A1 ILE 121 HA -0.12 0.22 0.73 -0.75 4.18 4.25 3hm4A1 ILE 121 HB -0.22 -0.09 -0.01 -0.04 1.89 1.53 3hm4A1 ILE 121 HG12 -0.13 0.02 -0.13 -0.04 1.49 1.21 3hm4A1 ILE 121 HG13 -0.10 0.07 -0.28 -0.04 1.21 0.86 3hm4A1 ILE 121 HG23 -0.64 0.03 -0.07 -0.04 0.93 0.22 3hm4A1 ILE 121 HD13 -0.04 -0.02 -0.33 -0.04 0.88 0.45 3hm4A1 GLY 123 HA2 0.06 -0.12 0.31 -0.51 4.01 3.75 3hm4A1 GLY 123 HA3 0.09 -0.04 0.21 -0.51 4.01 3.76 3hm4A1 ASP 124 H 0.05 0.03 0.14 -0.55 8.40 8.08 3hm4A1 ASP 124 HA 0.04 -0.03 0.42 -0.75 4.63 4.31 3hm4A1 ASP 124 HB2 0.03 0.00 0.16 -0.04 2.71 2.86 3hm4A1 ASP 124 HB3 0.02 -0.00 0.03 -0.04 2.70 2.71 3hm4A1 GLY 125 H -0.05 0.07 0.07 -0.55 8.43 7.97 3hm4A1 GLY 125 HA2 -0.07 -0.08 0.30 -0.51 4.01 3.66 3hm4A1 GLY 125 HA3 -0.01 -0.02 0.25 -0.51 4.01 3.72 3hm4A1 HIS 126 H -0.02 0.47 -0.19 -0.55 8.41 8.13 3hm4A1 HIS 126 HA 0.01 0.03 0.59 -0.75 4.63 4.50 3hm4A1 HIS 126 HB2 0.01 -0.05 0.06 -0.04 3.26 3.23 3hm4A1 HIS 126 HB3 0.01 0.06 0.00 -0.04 3.20 3.23 3hm4A1 HIS 126 HD2 0.01 -0.01 -0.63 -0.04 6.97 6.29 3hm4A1 HIS 126 HE1 0.05 -0.12 -0.84 -0.04 7.75 6.80 3hm4A1 THR 127 H 0.13 0.17 0.17 -0.55 8.28 8.20 3hm4A1 THR 127 HA 0.02 0.38 1.10 -0.75 4.39 5.13 3hm4A1 THR 127 HB 0.02 -0.04 -0.06 -0.04 4.32 4.21 3hm4A1 THR 127 HG23 0.01 0.00 -0.22 -0.04 1.22 0.97 3hm4A1 ILE 128 H 0.05 0.56 0.27 -0.55 8.25 8.58 3hm4A1 ILE 128 HA 0.01 0.15 0.76 -0.75 4.18 4.35 3hm4A1 ILE 128 HB 0.08 0.05 -0.18 -0.04 1.89 1.79 3hm4A1 ILE 128 HG12 -0.21 -0.05 -0.35 -0.04 1.49 0.85 3hm4A1 ILE 128 HG13 -0.11 0.02 -0.06 -0.04 1.21 1.02 3hm4A1 ILE 128 HG23 0.05 -0.00 -0.12 -0.04 0.93 0.82 3hm4A1 ILE 128 HD13 -0.06 0.00 -0.19 -0.04 0.88 0.58 3hm4A1 SER 129 H -0.06 0.26 0.07 -0.55 8.46 8.18 3hm4A1 SER 129 HA -0.01 0.12 0.84 -0.75 4.49 4.69 3hm4A1 SER 129 HB2 -0.02 -0.06 0.02 -0.04 3.95 3.84 3hm4A1 SER 129 HB3 0.00 0.13 -0.05 -0.04 3.93 3.96 3hm4A1 HIS 130 H 0.09 0.15 0.00 -0.55 8.41 8.11 3hm4A1 HIS 130 HA -0.01 0.06 0.50 -0.75 4.63 4.42 3hm4A1 HIS 130 HB2 -0.04 0.02 -0.02 -0.04 3.26 3.18 3hm4A1 HIS 130 HB3 -0.03 0.04 -0.21 -0.04 3.20 2.96 3hm4A1 HIS 130 HD2 -0.05 0.01 -0.18 -0.04 6.97 6.70 3hm4A1 HIS 130 HE1 -0.01 -0.01 -0.41 -0.04 7.75 7.27 3hm4A1 VAL 131 H 0.05 0.16 0.06 -0.55 8.24 7.96 3hm4A1 VAL 131 HA 0.02 0.15 0.66 -0.75 4.13 4.21 3hm4A1 VAL 131 HB 0.02 -0.03 0.17 -0.04 2.12 2.24 3hm4A1 VAL 131 HG13 0.01 -0.00 -0.10 -0.04 0.97 0.84 3hm4A1 VAL 131 HG23 -0.00 0.03 -0.07 -0.04 0.95 0.87 3hm4A1 THR 132 H 0.02 0.42 0.11 -0.55 8.28 8.28 3hm4A1 THR 132 HA 0.02 0.07 0.64 -0.75 4.39 4.36 3hm4A1 THR 132 HB 0.02 0.07 -0.38 -0.04 4.32 4.00 3hm4A1 THR 132 HG23 -0.01 0.09 -0.31 -0.04 1.22 0.94 3hm4A1 LYS 133 H 0.01 0.13 0.13 -0.55 8.42 8.12 3hm4A1 LYS 133 HA 0.00 0.12 0.61 -0.75 4.32 4.29 3hm4A1 SER 134 H -0.01 -0.06 -0.25 -0.55 8.46 7.59 3hm4A1 SER 134 HA -0.02 0.13 0.57 -0.75 4.49 4.42 3hm4A1 SER 134 HB2 -0.04 -0.13 -0.06 -0.04 3.95 3.69 3hm4A1 SER 134 HB3 -0.04 0.17 0.16 -0.04 3.93 4.18 3hm4A1 PRO 135 HA -0.06 0.09 0.51 -0.51 4.44 4.47 3hm4A1 PRO 135 HB2 -0.11 0.05 0.05 -0.04 2.28 2.23 3hm4A1 PRO 135 HB3 -0.07 -0.01 0.14 -0.04 2.02 2.03 3hm4A1 PRO 135 HG2 -0.04 -0.09 0.15 -0.04 2.03 2.01 3hm4A1 PRO 135 HG3 -0.03 0.05 0.10 -0.04 2.03 2.10 3hm4A1 PRO 135 HD2 -0.04 0.22 0.31 -0.04 3.68 4.13 3hm4A1 PRO 135 HD3 -0.02 0.12 0.26 -0.04 3.65 3.97 3hm4A1 VAL 136 H -0.12 0.18 0.23 -0.55 8.24 7.98 3hm4A1 VAL 136 HA -0.33 0.28 0.93 -0.75 4.13 4.26 3hm4A1 VAL 136 HB -0.13 -0.04 0.13 -0.04 2.12 2.04 3hm4A1 VAL 136 HG13 -0.27 -0.01 -0.20 -0.04 0.97 0.44 3hm4A1 VAL 136 HG23 -0.09 0.02 -0.12 -0.04 0.95 0.71 3hm4A1 ILE 137 H -0.69 0.73 0.32 -0.55 8.25 8.05 3hm4A1 ILE 137 HA -0.41 0.15 0.82 -0.75 4.18 3.98 3hm4A1 ILE 137 HB -1.78 0.01 0.04 -0.04 1.89 0.12 3hm4A1 ILE 137 HG12 -0.63 0.19 -0.21 -0.04 1.49 0.79 3hm4A1 ILE 137 HG13 -0.42 -0.09 -0.56 -0.04 1.21 0.09 3hm4A1 ILE 137 HG23 -0.25 -0.01 -0.18 -0.04 0.93 0.45 3hm4A1 ILE 137 HD13 -0.21 -0.02 -0.35 -0.04 0.88 0.26 3hm4A1 ALA 138 H -0.59 0.74 0.44 -0.55 8.40 8.45 3hm4A1 ALA 138 HA -0.28 0.31 1.12 -0.75 4.34 4.73 3hm4A1 ALA 138 HB3 -0.80 -0.02 -0.02 -0.04 1.41 0.52 3hm4A1 ILE 139 H -0.05 0.68 0.30 -0.55 8.25 8.63 3hm4A1 ILE 139 HA -0.04 0.24 0.87 -0.75 4.18 4.49 3hm4A1 ILE 139 HB 0.21 -0.09 0.11 -0.04 1.89 2.08 3hm4A1 ILE 139 HG12 0.09 0.01 -0.09 -0.04 1.49 1.47 3hm4A1 ILE 139 HG13 -0.01 0.04 -0.38 -0.04 1.21 0.82 3hm4A1 ILE 139 HG23 -0.18 0.03 -0.16 -0.04 0.93 0.58 3hm4A1 ILE 139 HD13 0.19 0.02 -0.21 -0.04 0.88 0.84 3hm4A1 PRO 140 HA 0.04 0.12 0.78 -0.51 4.44 4.87 3hm4A1 PRO 140 HB2 -0.01 0.05 -0.01 -0.04 2.28 2.27 3hm4A1 PRO 140 HB3 0.11 -0.01 0.05 -0.04 2.02 2.14 3hm4A1 PRO 140 HG2 -0.03 -0.06 0.06 -0.04 2.03 1.95 3hm4A1 PRO 140 HG3 0.09 0.06 0.04 -0.04 2.03 2.17 3hm4A1 PRO 140 HD2 -0.01 0.11 -0.06 -0.04 3.68 3.68 3hm4A1 PRO 140 HD3 0.25 0.20 0.04 -0.04 3.65 4.10 3hm4A1 PHE 141 H -0.09 0.54 0.44 -0.55 8.34 8.68 3hm4A1 PHE 141 HA -0.21 0.27 1.07 -0.75 4.62 4.99 3hm4A1 PHE 141 HB2 -1.57 -0.02 0.03 -0.04 3.15 1.55 3hm4A1 PHE 141 HB3 -0.57 0.10 -0.19 -0.04 3.06 2.37 3hm4A1 PHE 141 HD2 -0.23 0.00 -0.28 -0.04 7.28 6.72 3hm4A1 PHE 141 HE2 0.05 -0.01 -0.14 -0.04 7.38 7.25 3hm4A1 PHE 141 HZ 0.09 0.03 -0.03 -0.04 7.32 7.37 3hm4A1 LYS 142 H -0.03 0.57 0.31 -0.55 8.42 8.72 3hm4A1 LYS 142 HA 0.03 0.05 0.80 -0.75 4.32 4.44 3hm4A1 LYS 142 HB2 0.00 0.05 0.14 -0.04 1.87 2.03 3hm4A1 LYS 142 HB3 0.02 0.07 0.08 -0.04 1.79 1.92 3hm4A1 LYS 142 HG2 -0.01 -0.04 0.01 -0.04 1.46 1.39 3hm4A1 LYS 142 HG3 -0.03 -0.01 -0.04 -0.04 1.46 1.33 3hm4A1 LYS 142 HD2 -0.00 0.02 0.00 -0.04 1.69 1.66 3hm4A1 LYS 142 HD3 -0.02 -0.04 -0.01 -0.04 1.68 1.57 3hm4A1 LYS 142 HE2 -0.01 0.04 -0.01 -0.04 2.99 2.97 3hm4A1 LYS 142 HE3 -0.01 -0.02 -0.02 -0.04 2.99 2.90 3hm4A1 THR 143 H 0.09 0.18 0.12 -0.55 8.28 8.12 3hm4A1 THR 143 HA 0.13 0.35 0.43 -0.75 4.39 4.55 3hm4A1 THR 143 HB 0.20 0.15 0.03 -0.04 4.32 4.66 3hm4A1 THR 143 HG23 0.38 -0.02 -0.32 -0.04 1.22 1.22 3hm4A1 ASN 144 H 0.08 0.77 0.21 -0.55 8.53 9.04 3hm4A1 ASN 144 HA -0.08 0.06 0.49 -0.75 4.76 4.48 3hm4A1 ASN 144 HB2 -0.05 0.02 0.06 -0.04 2.88 2.88 3hm4A1 ASN 144 HB3 -0.31 -0.04 0.09 -0.04 2.79 2.49 3hm4A1 ASN 144 HD21 0.04 -0.02 -0.08 -0.04 7.03 6.93 3hm4A1 ASN 144 HD22 0.07 0.07 0.01 -0.04 7.74 7.84 3hm4A1 HIS 145 H 0.12 0.11 -0.48 -0.55 8.41 7.62 3hm4A1 HIS 145 HA 0.05 0.17 0.78 -0.75 4.63 4.87 3hm4A1 HIS 145 HB2 0.06 0.02 0.03 -0.04 3.26 3.34 3hm4A1 HIS 145 HB3 0.05 -0.03 0.06 -0.04 3.20 3.24 3hm4A1 HIS 145 HD2 0.04 0.02 -0.13 -0.04 6.97 6.86 3hm4A1 HIS 145 HE1 0.02 -0.02 -0.04 -0.04 7.75 7.66 3hm4A1 GLY 146 H 0.07 0.27 -0.14 -0.55 8.43 8.09 3hm4A1 GLY 146 HA2 0.08 0.04 0.35 -0.51 4.01 3.97 3hm4A1 GLY 146 HA3 0.12 -0.02 0.51 -0.51 4.01 4.11 3hm4A1 GLU 147 H 0.11 0.02 0.24 -0.55 8.60 8.42 3hm4A1 GLU 147 HA 0.10 0.31 0.59 -0.75 4.29 4.53 3hm4A1 GLU 147 HB2 0.06 -0.12 0.14 -0.04 2.09 2.13 3hm4A1 GLU 147 HB3 0.02 0.13 0.19 -0.04 1.99 2.29 3hm4A1 GLU 147 HG2 0.02 0.16 0.08 -0.04 2.34 2.56 3hm4A1 GLU 147 HG3 0.05 -0.18 0.02 -0.04 2.34 2.18 3hm4A1 PHE 148 H -0.18 0.52 0.36 -0.55 8.34 8.49 3hm4A1 PHE 148 HA -0.06 0.13 0.61 -0.75 4.62 4.54 3hm4A1 PHE 148 HB2 -0.71 0.03 -0.02 -0.04 3.15 2.41 3hm4A1 PHE 148 HB3 -0.13 -0.01 0.02 -0.04 3.06 2.91 3hm4A1 PHE 148 HD2 -0.19 -0.02 -0.35 -0.04 7.28 6.68 3hm4A1 PHE 148 HE2 -0.48 0.02 -0.20 -0.04 7.38 6.68 3hm4A1 PHE 148 HZ -0.99 0.04 -0.20 -0.04 7.32 6.13 3hm4A1 THR 149 H 0.04 0.56 0.34 -0.55 8.28 8.67 3hm4A1 THR 149 HA 0.04 0.30 1.08 -0.75 4.39 5.05 3hm4A1 THR 149 HB 0.04 -0.04 0.06 -0.04 4.32 4.34 3hm4A1 THR 149 HG23 0.02 0.00 -0.30 -0.04 1.22 0.90 3hm4A1 VAL 150 H 0.17 0.56 0.32 -0.55 8.24 8.74 3hm4A1 VAL 150 HA 0.06 0.00 1.05 -0.75 4.13 4.49 3hm4A1 VAL 150 HB 0.26 0.00 0.14 -0.04 2.12 2.48 3hm4A1 VAL 150 HG13 0.15 -0.02 -0.16 -0.04 0.97 0.90 3hm4A1 VAL 150 HG23 0.10 -0.00 -0.04 -0.04 0.95 0.97 3hm4A1 GLU 151 H 0.04 0.69 0.38 -0.55 8.60 9.17 3hm4A1 GLU 151 HA -0.16 0.41 1.09 -0.75 4.29 4.88 3hm4A1 GLU 151 HB2 0.06 -0.09 -0.03 -0.04 2.09 2.00 3hm4A1 GLU 151 HB3 -0.20 0.05 -0.02 -0.04 1.99 1.79 3hm4A1 GLU 151 HG2 -0.12 0.04 -0.14 -0.04 2.34 2.07 3hm4A1 GLU 151 HG3 -0.00 -0.11 -0.52 -0.04 2.34 1.68 3hm4A1 PHE 152 H -0.57 0.60 0.39 -0.55 8.34 8.21 3hm4A1 PHE 152 HA -0.39 0.26 0.71 -0.75 4.62 4.45 3hm4A1 PHE 152 HB2 -0.68 0.11 0.22 -0.04 3.15 2.76 3hm4A1 PHE 152 HB3 -0.63 -0.01 -0.02 -0.04 3.06 2.35 3hm4A1 PHE 152 HD2 -0.48 0.00 -0.27 -0.04 7.28 6.49 3hm4A1 PHE 152 HE2 -0.15 -0.03 -0.16 -0.04 7.38 7.01 3hm4A1 PHE 152 HZ -0.07 0.04 -0.32 -0.04 7.32 6.93 3hm4A1 CYS 153 H -0.12 0.50 0.38 -0.55 8.50 8.71 3hm4A1 CYS 153 HA -0.24 0.20 0.63 -0.75 4.58 4.42 3hm4A1 CYS 153 HB2 -0.12 0.09 0.03 -0.04 2.97 2.93 3hm4A1 CYS 153 HB3 -0.28 0.03 -0.00 -0.04 2.97 2.67 3hm4A1 LEU 154 H -0.02 0.38 0.18 -0.55 8.37 8.36 3hm4A1 LEU 154 HA 0.03 0.23 0.60 -0.75 4.35 4.46 3hm4A1 LEU 154 HB2 0.09 -0.02 -0.02 -0.04 1.64 1.65 3hm4A1 LEU 154 HB3 0.06 0.00 -0.13 -0.04 1.64 1.53 3hm4A1 LEU 154 HG 0.08 -0.03 -0.38 -0.04 1.64 1.27 3hm4A1 LEU 154 HD13 0.16 -0.00 -0.14 -0.04 0.93 0.90 3hm4A1 LEU 154 HD23 -0.01 0.01 -0.25 -0.04 0.89 0.61 3hm4A1 GLU 155 H 0.02 0.72 0.21 -0.55 8.60 9.00 3hm4A1 GLU 155 HA 0.01 0.25 0.66 -0.75 4.29 4.47 3hm4A1 GLU 155 HB2 0.01 0.01 0.11 -0.04 2.09 2.18 3hm4A1 GLU 155 HB3 0.01 -0.04 -0.07 -0.04 1.99 1.84 3hm4A1 GLU 155 HG2 0.02 0.17 0.06 -0.04 2.34 2.55 3hm4A1 GLU 155 HG3 0.02 -0.01 0.12 -0.04 2.34 2.42