============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 12 rings ring int. center anis. iso. PHE 11 1.000 0.289 21.674 45.404 -99.200 -91.000 TYR 23 0.840 10.040 11.442 33.863 -99.200 -91.000 TYR 25 0.840 6.454 13.872 27.626 -99.200 -91.000 TRP 44 1.040 -1.091 24.714 21.643 -99.200 -91.000 TRP6 44 1.020 -1.534 23.202 23.421 -99.200 -91.000 TYR 45 0.840 -6.215 21.380 16.402 -99.200 -91.000 PHE 78 1.000 -11.563 10.956 30.785 -99.200 -91.000 HIS 82 0.900 -13.465 11.280 44.888 -99.200 -91.000 TYR 97 0.840 -5.594 6.660 23.031 -99.200 -91.000 TYR 99 0.840 -10.767 5.983 32.736 -99.200 -91.000 TYR 120 0.840 -3.069 10.574 18.305 -99.200 -91.000 HIS 125 0.900 0.207 3.241 9.781 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3h5iA1 LYS 4 HA 0.04 -0.08 0.24 -0.75 4.32 3.77 3h5iA1 LYS 4 HB2 0.24 -0.00 0.01 -0.04 1.87 2.08 3h5iA1 LYS 4 HB3 0.19 -0.02 -0.13 -0.04 1.79 1.79 3h5iA1 LYS 4 HG2 0.05 0.01 0.03 -0.04 1.46 1.50 3h5iA1 LYS 4 HG3 0.14 -0.00 -0.02 -0.04 1.46 1.54 3h5iA1 LYS 4 HD2 0.06 -0.01 0.01 -0.04 1.69 1.71 3h5iA1 LYS 4 HD3 0.04 -0.01 0.05 -0.04 1.68 1.72 3h5iA1 LYS 4 HE2 0.05 -0.01 -0.01 -0.04 2.99 2.98 3h5iA1 LYS 4 HE3 0.06 0.04 0.01 -0.04 2.99 3.06 3h5iA1 LYS 5 H -0.01 0.08 0.17 -0.55 8.42 8.11 3h5iA1 LYS 5 HA 0.14 0.31 0.84 -0.75 4.32 4.87 3h5iA1 LYS 5 HB2 -0.24 -0.12 0.19 -0.04 1.87 1.67 3h5iA1 LYS 5 HB3 0.09 -0.00 -0.08 -0.04 1.79 1.75 3h5iA1 LYS 5 HG2 0.18 0.02 -0.10 -0.04 1.46 1.52 3h5iA1 LYS 5 HG3 0.01 0.01 -0.07 -0.04 1.46 1.36 3h5iA1 LYS 5 HD2 -0.18 -0.04 -0.12 -0.04 1.69 1.30 3h5iA1 LYS 5 HD3 0.02 0.00 -0.05 -0.04 1.68 1.61 3h5iA1 LYS 5 HE2 -0.20 -0.02 0.03 -0.04 2.99 2.76 3h5iA1 LYS 5 HE3 -0.53 -0.04 0.06 -0.04 2.99 2.43 3h5iA1 ILE 6 H 0.15 0.62 0.35 -0.55 8.25 8.82 3h5iA1 ILE 6 HA -0.02 0.28 1.06 -0.75 4.18 4.75 3h5iA1 ILE 6 HB -0.00 -0.05 0.02 -0.04 1.89 1.82 3h5iA1 ILE 6 HG12 -0.15 0.04 -0.24 -0.04 1.49 1.10 3h5iA1 ILE 6 HG13 -0.02 0.09 -0.28 -0.04 1.21 0.96 3h5iA1 ILE 6 HG23 -0.09 -0.01 -0.24 -0.04 0.93 0.55 3h5iA1 ILE 6 HD13 -0.56 -0.02 -0.15 -0.04 0.88 0.11 3h5iA1 LEU 7 H 0.04 0.62 0.35 -0.55 8.37 8.84 3h5iA1 LEU 7 HA 0.17 0.22 1.02 -0.75 4.35 5.01 3h5iA1 LEU 7 HB2 0.47 0.04 -0.01 -0.04 1.64 2.10 3h5iA1 LEU 7 HB3 0.10 -0.01 0.15 -0.04 1.64 1.84 3h5iA1 LEU 7 HG 0.06 -0.08 -0.35 -0.04 1.64 1.22 3h5iA1 LEU 7 HD13 0.02 0.03 -0.21 -0.04 0.93 0.72 3h5iA1 LEU 7 HD23 0.16 -0.00 -0.08 -0.04 0.89 0.92 3h5iA1 ILE 8 H 0.02 0.79 0.39 -0.55 8.25 8.90 3h5iA1 ILE 8 HA -0.02 0.20 1.03 -0.75 4.18 4.64 3h5iA1 ILE 8 HB -0.01 -0.02 0.19 -0.04 1.89 2.01 3h5iA1 ILE 8 HG12 -0.03 -0.02 -0.07 -0.04 1.49 1.32 3h5iA1 ILE 8 HG13 -0.01 0.03 -0.24 -0.04 1.21 0.94 3h5iA1 ILE 8 HG23 -0.02 -0.03 -0.17 -0.04 0.93 0.67 3h5iA1 ILE 8 HD13 -0.02 0.02 -0.11 -0.04 0.88 0.73 3h5iA1 VAL 9 H -0.02 0.80 0.35 -0.55 8.24 8.82 3h5iA1 VAL 9 HA -0.00 0.36 1.00 -0.75 4.13 4.73 3h5iA1 VAL 9 HB 0.00 -0.06 0.15 -0.04 2.12 2.17 3h5iA1 VAL 9 HG13 0.01 -0.02 -0.28 -0.04 0.97 0.64 3h5iA1 VAL 9 HG23 -0.00 0.03 -0.24 -0.04 0.95 0.70 3h5iA1 GLU 10 H 0.00 0.68 0.19 -0.55 8.60 8.92 3h5iA1 GLU 10 HA 0.02 -0.06 0.79 -0.75 4.29 4.29 3h5iA1 GLU 10 HB2 0.00 0.11 -0.38 -0.04 2.09 1.78 3h5iA1 GLU 10 HB3 -0.00 0.07 -0.15 -0.04 1.99 1.87 3h5iA1 GLU 10 HG2 0.01 0.04 -0.15 -0.04 2.34 2.20 3h5iA1 GLU 10 HG3 0.02 0.14 -0.10 -0.04 2.34 2.35 3h5iA1 ASP 11 H 0.02 0.07 0.14 -0.55 8.40 8.09 3h5iA1 ASP 11 HA 0.01 0.32 0.63 -0.75 4.63 4.84 3h5iA1 ASP 11 HB2 0.02 -0.13 -0.02 -0.04 2.71 2.55 3h5iA1 ASP 11 HB3 0.02 -0.02 0.04 -0.04 2.70 2.71 3h5iA1 SER 12 H 0.03 0.03 -0.11 -0.55 8.46 7.86 3h5iA1 SER 12 HA 0.04 0.21 0.77 -0.75 4.49 4.76 3h5iA1 SER 12 HB2 0.05 0.13 0.07 -0.04 3.95 4.17 3h5iA1 SER 12 HB3 0.06 -0.02 0.17 -0.04 3.93 4.09 3h5iA1 LYS 13 H 0.04 0.30 0.14 -0.55 8.42 8.35 3h5iA1 LYS 13 HA 0.01 0.11 0.45 -0.75 4.32 4.13 3h5iA1 LYS 13 HB2 0.02 0.07 0.12 -0.04 1.87 2.05 3h5iA1 LYS 13 HB3 0.05 0.00 0.08 -0.04 1.79 1.89 3h5iA1 LYS 13 HG2 0.02 0.01 -0.11 -0.04 1.46 1.34 3h5iA1 LYS 13 HG3 0.00 -0.00 0.04 -0.04 1.46 1.46 3h5iA1 LYS 13 HD2 0.00 0.01 0.01 -0.04 1.69 1.67 3h5iA1 LYS 13 HD3 0.02 0.01 -0.00 -0.04 1.68 1.67 3h5iA1 LYS 13 HE2 0.01 0.01 -0.03 -0.04 2.99 2.93 3h5iA1 LYS 13 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3h5iA1 PHE 14 H 0.18 0.08 -0.18 -0.55 8.34 7.87 3h5iA1 PHE 14 HA -0.00 0.14 0.32 -0.75 4.62 4.33 3h5iA1 PHE 14 HB2 -0.00 0.05 0.08 -0.04 3.15 3.23 3h5iA1 PHE 14 HB3 -0.00 -0.08 0.06 -0.04 3.06 3.00 3h5iA1 PHE 14 HD2 0.00 -0.02 -0.11 -0.04 7.28 7.11 3h5iA1 PHE 14 HE2 0.00 0.04 -0.04 -0.04 7.38 7.33 3h5iA1 PHE 14 HZ 0.00 0.04 -0.03 -0.04 7.32 7.30 3h5iA1 GLN 15 H 0.15 0.02 -0.21 -0.55 8.47 7.88 3h5iA1 GLN 15 HA -0.04 0.11 0.41 -0.75 4.36 4.09 3h5iA1 GLN 15 HB2 0.04 0.02 0.09 -0.04 2.15 2.25 3h5iA1 GLN 15 HB3 0.02 0.03 -0.01 -0.04 2.02 2.02 3h5iA1 GLN 15 HG2 0.20 -0.02 0.02 -0.04 2.40 2.55 3h5iA1 GLN 15 HG3 0.08 -0.06 0.05 -0.04 2.39 2.42 3h5iA1 GLN 15 HE21 0.02 0.01 -0.01 -0.04 6.97 6.96 3h5iA1 GLN 15 HE22 0.03 -0.05 0.01 -0.04 7.69 7.65 3h5iA1 ALA 16 H -0.01 0.52 -0.19 -0.55 8.40 8.18 3h5iA1 ALA 16 HA -0.03 0.01 0.33 -0.75 4.34 3.89 3h5iA1 ALA 16 HB3 -0.02 0.02 0.00 -0.04 1.41 1.37 3h5iA1 LYS 17 H -0.08 0.69 -0.10 -0.55 8.42 8.38 3h5iA1 LYS 17 HA -0.07 0.03 0.44 -0.75 4.32 3.97 3h5iA1 LYS 17 HB2 -0.16 0.08 0.12 -0.04 1.87 1.88 3h5iA1 LYS 17 HB3 -0.11 -0.01 -0.02 -0.04 1.79 1.61 3h5iA1 LYS 17 HG2 -0.04 -0.06 0.02 -0.04 1.46 1.33 3h5iA1 LYS 17 HG3 -0.03 -0.04 -0.02 -0.04 1.46 1.33 3h5iA1 LYS 17 HD2 -0.04 0.02 -0.01 -0.04 1.69 1.62 3h5iA1 LYS 17 HD3 -0.04 -0.01 0.01 -0.04 1.68 1.60 3h5iA1 LYS 17 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.86 3h5iA1 LYS 17 HE3 -0.02 -0.01 -0.02 -0.04 2.99 2.90 3h5iA1 THR 18 H -0.26 0.43 -0.29 -0.55 8.28 7.62 3h5iA1 THR 18 HA -0.20 0.03 0.44 -0.75 4.39 3.91 3h5iA1 THR 18 HB -0.21 0.09 0.21 -0.04 4.32 4.37 3h5iA1 THR 18 HG23 -0.08 -0.01 -0.09 -0.04 1.22 1.00 3h5iA1 ILE 19 H -0.08 0.57 -0.05 -0.55 8.25 8.15 3h5iA1 ILE 19 HA -0.02 0.03 0.47 -0.75 4.18 3.90 3h5iA1 ILE 19 HB -0.04 0.06 0.11 -0.04 1.89 1.98 3h5iA1 ILE 19 HG12 -0.02 -0.00 -0.01 -0.04 1.49 1.41 3h5iA1 ILE 19 HG13 -0.03 0.03 0.05 -0.04 1.21 1.21 3h5iA1 ILE 19 HG23 -0.03 -0.01 -0.17 -0.04 0.93 0.67 3h5iA1 ILE 19 HD13 -0.02 -0.04 -0.10 -0.04 0.88 0.68 3h5iA1 ALA 20 H -0.04 0.67 -0.07 -0.55 8.40 8.41 3h5iA1 ALA 20 HA 0.01 0.00 0.37 -0.75 4.34 3.96 3h5iA1 ALA 20 HB3 -0.02 0.01 0.02 -0.04 1.41 1.39 3h5iA1 ASN 21 H -0.03 0.56 -0.25 -0.55 8.53 8.26 3h5iA1 ASN 21 HA 0.01 0.03 0.43 -0.75 4.76 4.48 3h5iA1 ASN 21 HB2 -0.04 0.13 0.17 -0.04 2.88 3.10 3h5iA1 ASN 21 HB3 -0.01 -0.05 0.02 -0.04 2.79 2.71 3h5iA1 ASN 21 HD21 -0.06 -0.08 -0.04 -0.04 7.03 6.81 3h5iA1 ASN 21 HD22 -0.07 -0.04 -0.01 -0.04 7.74 7.57 3h5iA1 ILE 22 H 0.02 0.41 -0.16 -0.55 8.25 7.97 3h5iA1 ILE 22 HA 0.11 0.00 0.40 -0.75 4.18 3.94 3h5iA1 ILE 22 HB 0.04 0.14 0.18 -0.04 1.89 2.21 3h5iA1 ILE 22 HG12 0.07 -0.08 0.05 -0.04 1.49 1.49 3h5iA1 ILE 22 HG13 0.02 0.16 0.11 -0.04 1.21 1.46 3h5iA1 ILE 22 HG23 0.14 -0.03 -0.11 -0.04 0.93 0.89 3h5iA1 ILE 22 HD13 0.01 -0.04 -0.04 -0.04 0.88 0.77 3h5iA1 LEU 23 H 0.07 0.55 -0.12 -0.55 8.37 8.32 3h5iA1 LEU 23 HA 0.24 -0.01 0.34 -0.75 4.35 4.17 3h5iA1 LEU 23 HB2 0.07 0.09 0.05 -0.04 1.64 1.81 3h5iA1 LEU 23 HB3 0.10 -0.01 -0.09 -0.04 1.64 1.60 3h5iA1 LEU 23 HG -0.01 0.09 -0.03 -0.04 1.64 1.64 3h5iA1 LEU 23 HD13 -0.06 -0.03 -0.18 -0.04 0.93 0.62 3h5iA1 LEU 23 HD23 -0.21 -0.01 -0.11 -0.04 0.89 0.52 3h5iA1 ASN 24 H 0.09 0.68 -0.08 -0.55 8.53 8.68 3h5iA1 ASN 24 HA 0.10 0.26 0.52 -0.75 4.76 4.89 3h5iA1 ASN 24 HB2 0.04 0.09 0.15 -0.04 2.88 3.11 3h5iA1 ASN 24 HB3 0.02 -0.07 -0.03 -0.04 2.79 2.68 3h5iA1 ASN 24 HD21 0.02 -0.09 -0.04 -0.04 7.03 6.88 3h5iA1 ASN 24 HD22 0.01 -0.05 -0.05 -0.04 7.74 7.61 3h5iA1 LYS 25 H 0.08 0.41 -0.32 -0.55 8.42 8.03 3h5iA1 LYS 25 HA -0.08 0.00 0.46 -0.75 4.32 3.95 3h5iA1 LYS 25 HB2 -0.06 -0.04 0.13 -0.04 1.87 1.86 3h5iA1 LYS 25 HB3 -0.02 0.28 0.21 -0.04 1.79 2.22 3h5iA1 LYS 25 HG2 -0.78 0.01 -0.19 -0.04 1.46 0.46 3h5iA1 LYS 25 HG3 -0.25 -0.04 0.07 -0.04 1.46 1.20 3h5iA1 LYS 25 HD2 -0.08 -0.03 0.02 -0.04 1.69 1.55 3h5iA1 LYS 25 HD3 -0.07 -0.00 0.03 -0.04 1.68 1.59 3h5iA1 LYS 25 HE2 -0.38 0.00 -0.03 -0.04 2.99 2.54 3h5iA1 LYS 25 HE3 -0.17 0.00 0.00 -0.04 2.99 2.78 3h5iA1 TYR 26 H 0.28 0.33 -0.37 -0.55 8.29 7.97 3h5iA1 TYR 26 HA -0.00 0.14 0.78 -0.75 4.56 4.72 3h5iA1 TYR 26 HB2 0.25 0.05 0.10 -0.04 3.06 3.42 3h5iA1 TYR 26 HB3 0.08 -0.04 0.15 -0.04 2.98 3.14 3h5iA1 TYR 26 HD2 0.06 0.22 0.04 -0.04 7.15 7.42 3h5iA1 TYR 26 HE2 0.03 -0.05 -0.03 -0.04 6.85 6.76 3h5iA1 GLY 27 H 0.03 0.38 -0.32 -0.55 8.43 7.97 3h5iA1 GLY 27 HA2 -0.06 0.01 0.25 -0.51 4.01 3.70 3h5iA1 GLY 27 HA3 -0.16 0.09 0.60 -0.51 4.01 4.03 3h5iA1 TYR 28 H 0.12 0.31 -0.04 -0.55 8.29 8.13 3h5iA1 TYR 28 HA 0.04 0.23 0.67 -0.75 4.56 4.74 3h5iA1 TYR 28 HB2 0.05 -0.11 -0.17 -0.04 3.06 2.79 3h5iA1 TYR 28 HB3 0.04 0.06 -0.10 -0.04 2.98 2.93 3h5iA1 TYR 28 HD2 0.05 0.14 -0.07 -0.04 7.15 7.23 3h5iA1 TYR 28 HE2 0.01 -0.03 -0.08 -0.04 6.85 6.70 3h5iA1 THR 29 H 0.14 0.44 0.27 -0.55 8.28 8.58 3h5iA1 THR 29 HA 0.09 0.11 0.85 -0.75 4.39 4.68 3h5iA1 THR 29 HB 0.09 -0.05 0.09 -0.04 4.32 4.41 3h5iA1 THR 29 HG23 0.06 0.03 -0.00 -0.04 1.22 1.27 3h5iA1 VAL 30 H 0.08 0.24 0.15 -0.55 8.24 8.16 3h5iA1 VAL 30 HA 0.12 0.27 0.99 -0.75 4.13 4.76 3h5iA1 VAL 30 HB 0.04 -0.03 0.03 -0.04 2.12 2.12 3h5iA1 VAL 30 HG13 0.02 -0.04 -0.18 -0.04 0.97 0.72 3h5iA1 VAL 30 HG23 0.08 0.02 -0.34 -0.04 0.95 0.67 3h5iA1 GLU 31 H 0.13 0.69 0.38 -0.55 8.60 9.26 3h5iA1 GLU 31 HA -0.09 0.15 0.68 -0.75 4.29 4.28 3h5iA1 GLU 31 HB2 -0.30 -0.00 0.05 -0.04 2.09 1.80 3h5iA1 GLU 31 HB3 -0.38 -0.00 0.04 -0.04 1.99 1.60 3h5iA1 GLU 31 HG2 -0.08 -0.01 -0.29 -0.04 2.34 1.92 3h5iA1 GLU 31 HG3 -1.04 0.02 -0.08 -0.04 2.34 1.20 3h5iA1 ILE 32 H -0.10 0.23 0.14 -0.55 8.25 7.98 3h5iA1 ILE 32 HA -0.03 0.29 1.08 -0.75 4.18 4.77 3h5iA1 ILE 32 HB -0.05 -0.01 0.08 -0.04 1.89 1.87 3h5iA1 ILE 32 HG12 -0.03 0.01 -0.10 -0.04 1.49 1.34 3h5iA1 ILE 32 HG13 -0.03 -0.02 -0.42 -0.04 1.21 0.70 3h5iA1 ILE 32 HG23 -0.03 -0.03 -0.22 -0.04 0.93 0.61 3h5iA1 ILE 32 HD13 -0.03 -0.00 -0.20 -0.04 0.88 0.61 3h5iA1 ALA 33 H -0.03 0.81 0.37 -0.55 8.40 9.00 3h5iA1 ALA 33 HA -0.05 0.12 0.77 -0.75 4.34 4.43 3h5iA1 ALA 33 HB3 -0.03 -0.00 -0.02 -0.04 1.41 1.32 3h5iA1 LEU 34 H -0.02 0.16 0.12 -0.55 8.37 8.08 3h5iA1 LEU 34 HA -0.00 0.43 0.72 -0.75 4.35 4.75 3h5iA1 LEU 34 HB2 -0.01 -0.02 0.08 -0.04 1.64 1.65 3h5iA1 LEU 34 HB3 0.00 0.03 0.17 -0.04 1.64 1.80 3h5iA1 LEU 34 HG -0.02 0.00 -0.11 -0.04 1.64 1.47 3h5iA1 LEU 34 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 3h5iA1 LEU 34 HD23 -0.00 0.02 -0.18 -0.04 0.89 0.69 3h5iA1 THR 35 H -0.01 0.14 -0.04 -0.55 8.28 7.82 3h5iA1 THR 35 HA 0.01 0.18 0.58 -0.75 4.39 4.40 3h5iA1 THR 35 HB 0.00 -0.07 0.17 -0.04 4.32 4.38 3h5iA1 THR 35 HG23 0.00 0.04 -0.12 -0.04 1.22 1.10 3h5iA1 GLY 36 H 0.01 0.25 0.08 -0.55 8.43 8.23 3h5iA1 GLY 36 HA2 0.01 0.15 0.42 -0.51 4.01 4.08 3h5iA1 GLY 36 HA3 0.02 0.15 0.23 -0.51 4.01 3.90 3h5iA1 GLU 37 H 0.01 0.03 -0.11 -0.55 8.60 7.98 3h5iA1 GLU 37 HA 0.00 0.16 0.39 -0.75 4.29 4.09 3h5iA1 GLU 37 HB2 0.00 -0.08 0.09 -0.04 2.09 2.06 3h5iA1 GLU 37 HB3 -0.00 0.13 -0.00 -0.04 1.99 2.08 3h5iA1 GLU 37 HG2 0.00 0.12 0.04 -0.04 2.34 2.46 3h5iA1 GLU 37 HG3 0.01 0.07 0.03 -0.04 2.34 2.41 3h5iA1 ALA 38 H -0.01 -0.03 -0.25 -0.55 8.40 7.57 3h5iA1 ALA 38 HA -0.02 0.13 0.44 -0.75 4.34 4.14 3h5iA1 ALA 38 HB3 -0.03 0.02 0.08 -0.04 1.41 1.45 3h5iA1 ALA 39 H -0.01 0.25 -0.34 -0.55 8.40 7.76 3h5iA1 ALA 39 HA 0.00 0.08 0.43 -0.75 4.34 4.09 3h5iA1 ALA 39 HB3 0.01 0.03 0.02 -0.04 1.41 1.43 3h5iA1 VAL 40 H 0.00 0.48 -0.07 -0.55 8.24 8.10 3h5iA1 VAL 40 HA -0.00 0.08 0.47 -0.75 4.13 3.92 3h5iA1 VAL 40 HB 0.00 0.04 0.15 -0.04 2.12 2.27 3h5iA1 VAL 40 HG13 0.00 0.01 -0.11 -0.04 0.97 0.84 3h5iA1 VAL 40 HG23 0.01 0.03 0.03 -0.04 0.95 0.98 3h5iA1 GLU 41 H -0.01 0.44 -0.22 -0.55 8.60 8.26 3h5iA1 GLU 41 HA -0.01 0.04 0.31 -0.75 4.29 3.87 3h5iA1 GLU 41 HB2 -0.01 -0.01 0.08 -0.04 2.09 2.10 3h5iA1 GLU 41 HB3 -0.02 0.06 0.12 -0.04 1.99 2.11 3h5iA1 GLU 41 HG2 -0.02 0.04 -0.14 -0.04 2.34 2.19 3h5iA1 GLU 41 HG3 -0.01 -0.00 0.01 -0.04 2.34 2.30 3h5iA1 LYS 42 H -0.02 0.37 -0.26 -0.55 8.42 7.96 3h5iA1 LYS 42 HA -0.02 0.03 0.35 -0.75 4.32 3.92 3h5iA1 LYS 42 HB2 -0.06 0.03 0.13 -0.04 1.87 1.94 3h5iA1 LYS 42 HB3 0.05 0.08 0.11 -0.04 1.79 1.99 3h5iA1 LYS 42 HG2 -0.00 0.06 -0.11 -0.04 1.46 1.37 3h5iA1 LYS 42 HG3 -0.20 -0.02 0.01 -0.04 1.46 1.21 3h5iA1 LYS 42 HD2 -0.30 -0.02 -0.10 -0.04 1.69 1.22 3h5iA1 LYS 42 HD3 -0.85 -0.01 -0.08 -0.04 1.68 0.70 3h5iA1 LYS 42 HE2 -0.21 0.00 -0.02 -0.04 2.99 2.72 3h5iA1 LYS 42 HE3 -0.14 -0.04 -0.09 -0.04 2.99 2.68 3h5iA1 VAL 43 H 0.01 0.46 -0.08 -0.55 8.24 8.07 3h5iA1 VAL 43 HA -0.16 0.41 0.47 -0.75 4.13 4.09 3h5iA1 VAL 43 HB -0.06 -0.04 0.16 -0.04 2.12 2.13 3h5iA1 VAL 43 HG13 -0.27 0.00 -0.12 -0.04 0.97 0.54 3h5iA1 VAL 43 HG23 0.02 0.03 0.07 -0.04 0.95 1.03 3h5iA1 SER 44 H -0.05 0.63 -0.01 -0.55 8.46 8.48 3h5iA1 SER 44 HA -0.04 0.07 0.42 -0.75 4.49 4.19 3h5iA1 SER 44 HB2 0.01 -0.04 0.04 -0.04 3.95 3.92 3h5iA1 SER 44 HB3 -0.01 -0.05 0.08 -0.04 3.93 3.92 3h5iA1 GLY 45 H -0.03 0.40 -0.40 -0.55 8.43 7.87 3h5iA1 GLY 45 HA2 0.01 -0.03 0.51 -0.51 4.01 3.99 3h5iA1 GLY 45 HA3 0.01 0.02 0.29 -0.51 4.01 3.82 3h5iA1 GLY 46 H -0.11 0.39 -0.48 -0.55 8.43 7.69 3h5iA1 GLY 46 HA2 0.16 0.04 0.15 -0.51 4.01 3.84 3h5iA1 GLY 46 HA3 0.12 0.11 0.70 -0.51 4.01 4.43 3h5iA1 TRP 47 H 0.05 0.39 0.09 -0.55 7.97 7.95 3h5iA1 TRP 47 HA 0.02 0.10 0.77 -0.75 4.62 4.76 3h5iA1 TRP 47 HB2 -0.04 -0.00 -0.06 -0.04 3.23 3.08 3h5iA1 TRP 47 HB3 -0.09 0.02 0.01 -0.04 3.23 3.12 3h5iA1 TRP 47 HD1 0.01 0.03 -0.06 -0.04 7.22 7.15 3h5iA1 TRP 47 HE1 0.01 -0.00 -0.11 -0.04 10.20 10.05 3h5iA1 TRP 47 HE3 -0.08 0.00 -0.24 -0.04 7.59 7.23 3h5iA1 TRP 47 HZ2 -0.00 0.00 -0.20 -0.04 7.44 7.20 3h5iA1 TRP 47 HZ3 -0.05 -0.07 -0.16 -0.04 7.13 6.81 3h5iA1 TRP 47 HH2 -0.03 -0.02 -0.36 -0.04 7.19 6.74 3h5iA1 TYR 48 H -0.20 0.21 0.05 -0.55 8.29 7.80 3h5iA1 TYR 48 HA -0.23 0.17 0.79 -0.75 4.56 4.54 3h5iA1 TYR 48 HB2 -0.20 -0.04 0.08 -0.04 3.06 2.85 3h5iA1 TYR 48 HB3 -0.17 0.09 -0.08 -0.04 2.98 2.78 3h5iA1 TYR 48 HD2 -0.06 0.04 -0.18 -0.04 7.15 6.91 3h5iA1 TYR 48 HE2 -0.00 0.01 -0.16 -0.04 6.85 6.66 3h5iA1 PRO 49 HA -0.66 0.08 0.56 -0.51 4.44 3.91 3h5iA1 PRO 49 HB2 -0.16 0.05 0.01 -0.04 2.28 2.14 3h5iA1 PRO 49 HB3 -0.36 -0.05 -0.15 -0.04 2.02 1.42 3h5iA1 PRO 49 HG2 -0.14 0.03 -0.16 -0.04 2.03 1.72 3h5iA1 PRO 49 HG3 0.02 -0.06 -0.06 -0.04 2.03 1.89 3h5iA1 PRO 49 HD2 -0.15 0.10 0.14 -0.04 3.68 3.74 3h5iA1 PRO 49 HD3 -0.21 0.21 0.05 -0.04 3.65 3.65 3h5iA1 ASP 50 H -0.18 0.39 0.35 -0.55 8.40 8.42 3h5iA1 ASP 50 HA -0.10 0.14 0.68 -0.75 4.63 4.60 3h5iA1 ASP 50 HB2 -0.04 0.05 0.15 -0.04 2.71 2.82 3h5iA1 ASP 50 HB3 -0.01 0.00 0.13 -0.04 2.70 2.78 3h5iA1 LEU 51 H -0.16 0.21 0.03 -0.55 8.37 7.90 3h5iA1 LEU 51 HA -0.29 0.27 0.56 -0.75 4.35 4.14 3h5iA1 LEU 51 HB2 -0.21 0.16 -0.27 -0.04 1.64 1.28 3h5iA1 LEU 51 HB3 -0.17 -0.10 -0.13 -0.04 1.64 1.20 3h5iA1 LEU 51 HG -0.24 0.11 -0.05 -0.04 1.64 1.42 3h5iA1 LEU 51 HD13 -0.24 0.00 -0.14 -0.04 0.93 0.52 3h5iA1 LEU 51 HD23 -0.18 -0.05 -0.32 -0.04 0.89 0.30 3h5iA1 ILE 52 H -0.22 0.72 0.28 -0.55 8.25 8.48 3h5iA1 ILE 52 HA -0.08 0.25 1.07 -0.75 4.18 4.66 3h5iA1 ILE 52 HB -0.17 -0.00 0.08 -0.04 1.89 1.76 3h5iA1 ILE 52 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 3h5iA1 ILE 52 HG13 -0.12 0.02 -0.31 -0.04 1.21 0.77 3h5iA1 ILE 52 HG23 -0.08 -0.04 -0.26 -0.04 0.93 0.50 3h5iA1 ILE 52 HD13 -0.06 0.00 -0.11 -0.04 0.88 0.67 3h5iA1 LEU 53 H -0.08 0.68 0.32 -0.55 8.37 8.74 3h5iA1 LEU 53 HA -0.14 0.30 0.90 -0.75 4.35 4.66 3h5iA1 LEU 53 HB2 -0.06 -0.05 0.19 -0.04 1.64 1.69 3h5iA1 LEU 53 HB3 -0.06 -0.08 -0.03 -0.04 1.64 1.44 3h5iA1 LEU 53 HG -0.12 0.04 -0.19 -0.04 1.64 1.33 3h5iA1 LEU 53 HD13 -0.09 -0.01 -0.13 -0.04 0.93 0.67 3h5iA1 LEU 53 HD23 -0.11 0.01 -0.09 -0.04 0.89 0.66 3h5iA1 MET 54 H -0.15 0.73 0.28 -0.55 8.47 8.79 3h5iA1 MET 54 HA -0.01 0.14 0.89 -0.75 4.52 4.77 3h5iA1 MET 54 HB2 -0.18 0.04 -0.16 -0.04 2.15 1.82 3h5iA1 MET 54 HB3 -0.32 -0.01 0.03 -0.04 2.03 1.68 3h5iA1 MET 54 HG2 0.18 0.08 -0.08 -0.04 2.63 2.76 3h5iA1 MET 54 HG3 0.17 0.14 -0.32 -0.04 2.56 2.51 3h5iA1 MET 54 HE3 -0.04 0.01 -0.17 -0.04 2.10 1.86 3h5iA1 ASP 55 H 0.04 0.77 0.36 -0.55 8.40 9.02 3h5iA1 ASP 55 HA 0.08 0.09 0.65 -0.75 4.63 4.70 3h5iA1 ASP 55 HB2 0.03 0.06 0.30 -0.04 2.71 3.06 3h5iA1 ASP 55 HB3 0.04 0.03 0.24 -0.04 2.70 2.97 3h5iA1 ILE 56 H 0.11 0.54 0.40 -0.55 8.25 8.75 3h5iA1 ILE 56 HA 0.09 0.05 0.50 -0.75 4.18 4.06 3h5iA1 ILE 56 HB 0.04 -0.09 0.27 -0.04 1.89 2.07 3h5iA1 ILE 56 HG12 -0.33 -0.01 0.04 -0.04 1.49 1.15 3h5iA1 ILE 56 HG13 0.12 0.13 0.08 -0.04 1.21 1.51 3h5iA1 ILE 56 HG23 -0.04 -0.01 -0.09 -0.04 0.93 0.75 3h5iA1 ILE 56 HD13 0.08 -0.01 -0.06 -0.04 0.88 0.85 3h5iA1 GLU 57 H 0.05 0.01 0.03 -0.55 8.60 8.14 3h5iA1 GLU 57 HA 0.03 0.13 0.52 -0.75 4.29 4.22 3h5iA1 LEU 58 H 0.04 -0.11 -0.04 -0.55 8.37 7.71 3h5iA1 LEU 58 HA 0.03 -0.13 0.27 -0.75 4.35 3.76 3h5iA1 LEU 58 HB2 0.03 0.31 0.13 -0.04 1.64 2.08 3h5iA1 LEU 58 HB3 0.02 -0.21 0.17 -0.04 1.64 1.58 3h5iA1 LEU 58 HG 0.05 0.13 -0.30 -0.04 1.64 1.49 3h5iA1 LEU 58 HD13 0.04 -0.05 -0.30 -0.04 0.93 0.57 3h5iA1 LEU 58 HD23 0.03 -0.03 -0.24 -0.04 0.89 0.61 3h5iA1 GLY 59 H 0.02 0.02 0.03 -0.55 8.43 7.95 3h5iA1 GLY 59 HA2 0.02 0.24 0.83 -0.51 4.01 4.59 3h5iA1 GLY 59 HA3 0.02 -0.08 0.40 -0.51 4.01 3.84 3h5iA1 GLU 60 H 0.01 0.07 0.19 -0.55 8.60 8.33 3h5iA1 GLU 60 HA 0.01 0.17 0.41 -0.75 4.29 4.13 3h5iA1 GLY 61 H 0.01 -0.15 -0.13 -0.55 8.43 7.61 3h5iA1 GLY 61 HA2 0.01 0.19 0.51 -0.51 4.01 4.21 3h5iA1 GLY 61 HA3 0.01 -0.15 0.38 -0.51 4.01 3.75 3h5iA1 MET 62 H 0.01 -0.00 0.13 -0.55 8.47 8.06 3h5iA1 MET 62 HA 0.02 0.11 0.48 -0.75 4.52 4.38 3h5iA1 MET 62 HB2 0.02 0.03 0.04 -0.04 2.15 2.21 3h5iA1 MET 62 HB3 0.02 0.08 0.09 -0.04 2.03 2.18 3h5iA1 MET 62 HG2 0.01 -0.19 0.08 -0.04 2.63 2.50 3h5iA1 MET 62 HG3 0.02 -0.02 -0.10 -0.04 2.56 2.42 3h5iA1 MET 62 HE3 0.02 0.02 -0.20 -0.04 2.10 1.90 3h5iA1 ASP 63 H 0.02 0.04 0.19 -0.55 8.40 8.10 3h5iA1 ASP 63 HA 0.03 0.34 0.67 -0.75 4.63 4.92 3h5iA1 ASP 63 HB2 0.03 0.21 0.34 -0.04 2.71 3.24 3h5iA1 ASP 63 HB3 0.02 0.14 0.17 -0.04 2.70 2.99 3h5iA1 GLY 64 H 0.06 0.75 0.13 -0.55 8.43 8.81 3h5iA1 GLY 64 HA2 0.11 -0.01 0.22 -0.51 4.01 3.82 3h5iA1 GLY 64 HA3 0.18 0.27 0.31 -0.51 4.01 4.26 3h5iA1 VAL 65 H 0.04 0.13 -0.09 -0.55 8.24 7.78 3h5iA1 VAL 65 HA 0.19 0.17 0.46 -0.75 4.13 4.20 3h5iA1 VAL 65 HB -0.00 -0.07 0.06 -0.04 2.12 2.07 3h5iA1 VAL 65 HG13 0.03 0.02 -0.26 -0.04 0.97 0.71 3h5iA1 VAL 65 HG23 -0.21 0.02 0.05 -0.04 0.95 0.76 3h5iA1 GLN 66 H 0.05 0.03 -0.20 -0.55 8.47 7.80 3h5iA1 GLN 66 HA 0.04 0.11 0.40 -0.75 4.36 4.16 3h5iA1 GLN 66 HB2 0.03 0.03 0.10 -0.04 2.15 2.28 3h5iA1 GLN 66 HB3 0.03 0.05 -0.03 -0.04 2.02 2.03 3h5iA1 GLN 66 HG2 0.02 0.08 0.02 -0.04 2.40 2.49 3h5iA1 GLN 66 HG3 0.02 -0.09 0.05 -0.04 2.39 2.34 3h5iA1 GLN 66 HE21 0.01 0.05 0.01 -0.04 6.97 7.01 3h5iA1 GLN 66 HE22 0.02 0.05 0.01 -0.04 7.69 7.72 3h5iA1 THR 67 H 0.06 0.49 -0.21 -0.55 8.28 8.07 3h5iA1 THR 67 HA 0.03 0.02 0.39 -0.75 4.39 4.07 3h5iA1 THR 67 HB 0.06 0.10 0.02 -0.04 4.32 4.46 3h5iA1 THR 67 HG23 0.02 0.01 -0.06 -0.04 1.22 1.14 3h5iA1 ALA 68 H 0.11 0.55 -0.20 -0.55 8.40 8.32 3h5iA1 ALA 68 HA 0.00 0.03 0.42 -0.75 4.34 4.04 3h5iA1 ALA 68 HB3 0.12 0.03 0.07 -0.04 1.41 1.58 3h5iA1 LEU 69 H 0.08 0.45 -0.23 -0.55 8.37 8.12 3h5iA1 LEU 69 HA 0.05 0.09 0.37 -0.75 4.35 4.11 3h5iA1 LEU 69 HB2 0.06 0.01 0.01 -0.04 1.64 1.68 3h5iA1 LEU 69 HB3 0.04 -0.01 0.10 -0.04 1.64 1.74 3h5iA1 LEU 69 HG 0.03 0.00 -0.17 -0.04 1.64 1.46 3h5iA1 LEU 69 HD13 0.04 0.02 -0.02 -0.04 0.93 0.92 3h5iA1 LEU 69 HD23 0.03 -0.02 -0.06 -0.04 0.89 0.80 3h5iA1 ALA 70 H 0.04 0.49 -0.17 -0.55 8.40 8.20 3h5iA1 ALA 70 HA 0.02 0.05 0.42 -0.75 4.34 4.08 3h5iA1 ALA 70 HB3 0.02 -0.01 0.09 -0.04 1.41 1.48 3h5iA1 ILE 71 H 0.02 0.58 -0.05 -0.55 8.25 8.24 3h5iA1 ILE 71 HA 0.01 0.01 0.37 -0.75 4.18 3.82 3h5iA1 ILE 71 HB -0.01 0.06 0.13 -0.04 1.89 2.03 3h5iA1 ILE 71 HG12 -0.01 0.00 -0.01 -0.04 1.49 1.44 3h5iA1 ILE 71 HG13 0.00 -0.03 0.03 -0.04 1.21 1.18 3h5iA1 ILE 71 HG23 -0.02 0.02 -0.08 -0.04 0.93 0.81 3h5iA1 ILE 71 HD13 -0.01 -0.04 -0.18 -0.04 0.88 0.62 3h5iA1 GLN 72 H 0.02 0.45 -0.26 -0.55 8.47 8.13 3h5iA1 GLN 72 HA 0.02 0.00 0.33 -0.75 4.36 3.96 3h5iA1 GLN 72 HB2 0.03 0.00 0.16 -0.04 2.15 2.30 3h5iA1 GLN 72 HB3 0.03 0.00 0.12 -0.04 2.02 2.13 3h5iA1 GLN 72 HG2 0.00 0.02 0.14 -0.04 2.40 2.52 3h5iA1 GLN 72 HG3 -0.00 0.04 0.12 -0.04 2.39 2.51 3h5iA1 GLN 72 HE21 0.02 0.40 0.20 -0.04 6.97 7.56 3h5iA1 GLN 72 HE22 -0.04 0.11 0.14 -0.04 7.69 7.86 3h5iA1 GLN 73 H 0.03 0.36 -0.49 -0.55 8.47 7.82 3h5iA1 GLN 73 HA 0.03 0.06 0.57 -0.75 4.36 4.27 3h5iA1 GLN 73 HB2 0.03 0.13 0.09 -0.04 2.15 2.36 3h5iA1 GLN 73 HB3 0.03 -0.07 0.07 -0.04 2.02 2.00 3h5iA1 GLN 73 HG2 0.03 0.30 0.16 -0.04 2.40 2.84 3h5iA1 GLN 73 HG3 0.02 -0.13 0.02 -0.04 2.39 2.27 3h5iA1 GLN 73 HE21 0.03 -0.03 -0.06 -0.04 6.97 6.86 3h5iA1 GLN 73 HE22 0.03 0.24 0.01 -0.04 7.69 7.93 3h5iA1 ILE 74 H 0.04 0.33 -0.20 -0.55 8.25 7.87 3h5iA1 ILE 74 HA 0.07 0.04 0.56 -0.75 4.18 4.10 3h5iA1 ILE 74 HB 0.07 0.10 0.14 -0.04 1.89 2.16 3h5iA1 ILE 74 HG12 0.04 -0.03 -0.03 -0.04 1.49 1.43 3h5iA1 ILE 74 HG13 0.03 0.09 0.03 -0.04 1.21 1.32 3h5iA1 ILE 74 HG23 0.15 -0.02 -0.13 -0.04 0.93 0.89 3h5iA1 ILE 74 HD13 0.00 -0.05 -0.04 -0.04 0.88 0.75 3h5iA1 SER 75 H 0.07 0.58 0.10 -0.55 8.46 8.66 3h5iA1 SER 75 HA 0.05 0.08 0.51 -0.75 4.49 4.38 3h5iA1 SER 75 HB2 0.26 0.07 -0.39 -0.04 3.95 3.84 3h5iA1 SER 75 HB3 0.17 -0.06 -0.20 -0.04 3.93 3.79 3h5iA1 GLU 76 H 0.05 0.16 0.04 -0.55 8.60 8.31 3h5iA1 GLU 76 HA 0.04 0.05 0.62 -0.75 4.29 4.25 3h5iA1 LEU 77 H -0.06 0.29 0.15 -0.55 8.37 8.20 3h5iA1 LEU 77 HA -0.51 0.25 0.69 -0.75 4.35 4.02 3h5iA1 LEU 77 HB2 -0.14 -0.12 -0.10 -0.04 1.64 1.23 3h5iA1 LEU 77 HB3 -0.26 0.05 -0.16 -0.04 1.64 1.23 3h5iA1 LEU 77 HG -0.00 -0.06 -0.48 -0.04 1.64 1.05 3h5iA1 LEU 77 HD13 -0.02 -0.03 -0.11 -0.04 0.93 0.72 3h5iA1 LEU 77 HD23 -0.07 0.14 -0.07 -0.04 0.89 0.85 3h5iA1 PRO 78 HA -0.47 0.07 0.54 -0.51 4.44 4.07 3h5iA1 PRO 78 HB2 -0.74 -0.08 -0.10 -0.04 2.28 1.33 3h5iA1 PRO 78 HB3 -1.74 0.05 0.04 -0.04 2.02 0.32 3h5iA1 PRO 78 HG2 -0.56 0.10 0.23 -0.04 2.03 1.76 3h5iA1 PRO 78 HG3 -0.90 0.05 0.10 -0.04 2.03 1.23 3h5iA1 PRO 78 HD2 -0.70 0.17 0.06 -0.04 3.68 3.17 3h5iA1 PRO 78 HD3 -2.01 0.16 0.14 -0.04 3.65 1.90 3h5iA1 VAL 79 H -0.11 0.26 0.26 -0.55 8.24 8.10 3h5iA1 VAL 79 HA -0.29 0.24 0.99 -0.75 4.13 4.32 3h5iA1 VAL 79 HB -0.31 0.08 0.20 -0.04 2.12 2.05 3h5iA1 VAL 79 HG13 -0.80 -0.05 -0.18 -0.04 0.97 -0.10 3h5iA1 VAL 79 HG23 -0.18 0.04 -0.09 -0.04 0.95 0.68 3h5iA1 VAL 80 H -0.28 0.78 0.34 -0.55 8.24 8.53 3h5iA1 VAL 80 HA -0.23 0.13 0.83 -0.75 4.13 4.11 3h5iA1 VAL 80 HB -0.15 0.02 0.08 -0.04 2.12 2.02 3h5iA1 VAL 80 HG13 -0.06 -0.04 -0.35 -0.04 0.97 0.48 3h5iA1 VAL 80 HG23 -0.08 0.01 -0.28 -0.04 0.95 0.56 3h5iA1 PHE 81 H -0.27 0.58 0.27 -0.55 8.34 8.37 3h5iA1 PHE 81 HA -0.09 0.22 0.94 -0.75 4.62 4.93 3h5iA1 PHE 81 HB2 -0.50 0.02 0.20 -0.04 3.15 2.83 3h5iA1 PHE 81 HB3 -0.01 -0.03 -0.01 -0.04 3.06 2.97 3h5iA1 PHE 81 HD2 -0.41 0.11 -0.03 -0.04 7.28 6.91 3h5iA1 PHE 81 HE2 -0.04 0.05 -0.22 -0.04 7.38 7.13 3h5iA1 PHE 81 HZ -0.00 0.02 -0.08 -0.04 7.32 7.21 3h5iA1 LEU 82 H 0.13 0.57 0.10 -0.55 8.37 8.62 3h5iA1 LEU 82 HA 0.07 0.34 0.83 -0.75 4.35 4.84 3h5iA1 LEU 82 HB2 0.05 -0.16 -0.04 -0.04 1.64 1.45 3h5iA1 LEU 82 HB3 0.03 -0.01 -0.05 -0.04 1.64 1.58 3h5iA1 LEU 82 HG -0.00 -0.01 -0.30 -0.04 1.64 1.28 3h5iA1 LEU 82 HD13 -0.00 -0.00 -0.21 -0.04 0.93 0.67 3h5iA1 LEU 82 HD23 -0.00 0.04 -0.18 -0.04 0.89 0.71 3h5iA1 THR 83 H 0.07 0.59 0.37 -0.55 8.28 8.75 3h5iA1 THR 83 HA 0.05 0.09 1.09 -0.75 4.39 4.87 3h5iA1 THR 83 HB 0.06 -0.02 0.11 -0.04 4.32 4.43 3h5iA1 THR 83 HG23 0.18 0.04 -0.25 -0.04 1.22 1.15 3h5iA1 ALA 84 H -0.09 0.13 0.23 -0.55 8.40 8.13 3h5iA1 ALA 84 HA -0.10 0.12 0.95 -0.75 4.34 4.56 3h5iA1 ALA 84 HB3 -0.31 0.02 0.10 -0.04 1.41 1.17 3h5iA1 HIS 85 H -0.03 0.05 0.07 -0.55 8.41 7.95 3h5iA1 HIS 85 HA 0.01 0.24 0.85 -0.75 4.63 4.98 3h5iA1 HIS 85 HB2 0.00 -0.05 -0.17 -0.04 3.26 3.00 3h5iA1 HIS 85 HB3 -0.00 0.04 -0.09 -0.04 3.20 3.11 3h5iA1 HIS 85 HD2 0.00 -0.07 0.02 -0.04 6.97 6.88 3h5iA1 HIS 85 HE1 0.01 0.05 -0.03 -0.04 7.75 7.74 3h5iA1 THR 86 H 0.10 0.18 0.09 -0.55 8.28 8.10 3h5iA1 THR 86 HA 0.04 0.07 0.41 -0.75 4.39 4.14 3h5iA1 THR 86 HB 0.04 -0.01 0.11 -0.04 4.32 4.42 3h5iA1 THR 86 HG23 0.02 0.01 -0.04 -0.04 1.22 1.17 3h5iA1 GLU 87 H 0.04 0.04 -0.19 -0.55 8.60 7.94 3h5iA1 GLU 87 HA -0.01 0.28 0.77 -0.75 4.29 4.57 3h5iA1 GLU 87 HB2 -0.03 0.06 0.03 -0.04 2.09 2.12 3h5iA1 GLU 87 HB3 -0.02 0.07 -0.02 -0.04 1.99 1.98 3h5iA1 GLU 87 HG2 -0.01 -0.08 -0.01 -0.04 2.34 2.20 3h5iA1 GLU 87 HG3 -0.02 -0.03 0.10 -0.04 2.34 2.34 3h5iA1 PRO 88 HA 0.10 -0.07 0.31 -0.51 4.44 4.26 3h5iA1 PRO 88 HB2 0.01 0.09 -0.23 -0.04 2.28 2.10 3h5iA1 PRO 88 HB3 0.06 -0.12 0.05 -0.04 2.02 1.97 3h5iA1 PRO 88 HG2 -0.07 0.05 -0.05 -0.04 2.03 1.92 3h5iA1 PRO 88 HG3 -0.02 0.03 -0.04 -0.04 2.03 1.97 3h5iA1 PRO 88 HD2 -0.04 0.16 0.08 -0.04 3.68 3.84 3h5iA1 PRO 88 HD3 0.02 0.28 -0.18 -0.04 3.65 3.73 3h5iA1 ALA 89 H 0.03 0.06 0.13 -0.55 8.40 8.07 3h5iA1 ALA 89 HA -0.03 0.14 0.65 -0.75 4.34 4.35 3h5iA1 ALA 89 HB3 -0.01 0.00 0.11 -0.04 1.41 1.47 3h5iA1 VAL 90 H -0.04 0.34 0.13 -0.55 8.24 8.12 3h5iA1 VAL 90 HA -0.06 0.06 0.84 -0.75 4.13 4.21 3h5iA1 VAL 90 HB -0.06 0.04 0.10 -0.04 2.12 2.15 3h5iA1 VAL 90 HG13 -0.07 0.04 -0.07 -0.04 0.97 0.83 3h5iA1 VAL 90 HG23 -0.10 0.05 -0.15 -0.04 0.95 0.71 3h5iA1 VAL 91 H -0.04 0.09 0.08 -0.55 8.24 7.82 3h5iA1 VAL 91 HA -0.02 0.15 0.49 -0.75 4.13 4.00 3h5iA1 VAL 91 HB -0.01 -0.01 0.11 -0.04 2.12 2.17 3h5iA1 VAL 91 HG13 -0.01 0.04 0.01 -0.04 0.97 0.97 3h5iA1 VAL 91 HG23 -0.01 -0.03 -0.01 -0.04 0.95 0.85 3h5iA1 GLU 92 H -0.01 0.18 0.17 -0.55 8.60 8.39 3h5iA1 GLU 92 HA -0.01 0.15 0.37 -0.75 4.29 4.06 3h5iA1 GLU 92 HB2 -0.00 -0.01 0.17 -0.04 2.09 2.20 3h5iA1 GLU 92 HB3 0.00 0.04 -0.03 -0.04 1.99 1.96 3h5iA1 GLU 92 HG2 -0.00 0.02 0.10 -0.04 2.34 2.42 3h5iA1 GLU 92 HG3 -0.01 0.03 0.07 -0.04 2.34 2.39 3h5iA1 LYS 93 H 0.00 0.00 -0.36 -0.55 8.42 7.51 3h5iA1 LYS 93 HA 0.01 0.13 0.37 -0.75 4.32 4.09 3h5iA1 LYS 93 HB2 0.01 -0.00 0.02 -0.04 1.87 1.86 3h5iA1 LYS 93 HB3 0.01 -0.07 -0.12 -0.04 1.79 1.57 3h5iA1 LYS 93 HG2 0.03 0.04 -0.16 -0.04 1.46 1.33 3h5iA1 LYS 93 HG3 0.02 0.07 0.01 -0.04 1.46 1.52 3h5iA1 LYS 93 HD2 0.02 -0.11 -0.11 -0.04 1.69 1.45 3h5iA1 LYS 93 HD3 0.03 0.04 -0.10 -0.04 1.68 1.61 3h5iA1 LYS 93 HE2 0.02 0.08 -0.03 -0.04 2.99 3.01 3h5iA1 LYS 93 HE3 0.01 -0.03 -0.03 -0.04 2.99 2.91 3h5iA1 ILE 94 H -0.00 0.49 -0.43 -0.55 8.25 7.76 3h5iA1 ILE 94 HA 0.04 -0.00 0.41 -0.75 4.18 3.87 3h5iA1 ILE 94 HB -0.03 -0.07 0.06 -0.04 1.89 1.80 3h5iA1 ILE 94 HG12 0.04 -0.02 -0.04 -0.04 1.49 1.44 3h5iA1 ILE 94 HG13 0.09 0.10 -0.05 -0.04 1.21 1.31 3h5iA1 ILE 94 HG23 -0.00 0.04 -0.12 -0.04 0.93 0.81 3h5iA1 ILE 94 HD13 -0.01 -0.03 0.02 -0.04 0.88 0.82 3h5iA1 ARG 95 H 0.02 0.37 -0.32 -0.55 8.46 7.98 3h5iA1 ARG 95 HA 0.03 0.06 0.38 -0.75 4.34 4.05 3h5iA1 ARG 95 HB2 0.02 -0.01 0.07 -0.04 1.90 1.94 3h5iA1 ARG 95 HB3 0.01 0.00 0.12 -0.04 1.80 1.90 3h5iA1 ARG 95 HG2 0.01 0.10 0.06 -0.04 1.67 1.81 3h5iA1 ARG 95 HG3 0.02 0.06 -0.31 -0.04 1.67 1.40 3h5iA1 ARG 95 HD2 0.01 -0.05 -0.07 -0.04 3.22 3.07 3h5iA1 ARG 95 HD3 0.01 0.00 -0.06 -0.04 3.22 3.13 3h5iA1 SER 96 H 0.04 0.48 -0.38 -0.55 8.46 8.05 3h5iA1 SER 96 HA 0.03 0.16 0.72 -0.75 4.49 4.65 3h5iA1 SER 96 HB2 0.04 0.03 -0.01 -0.04 3.95 3.97 3h5iA1 SER 96 HB3 0.03 -0.01 0.10 -0.04 3.93 4.01 3h5iA1 VAL 97 H 0.07 0.44 -0.20 -0.55 8.24 8.00 3h5iA1 VAL 97 HA 0.08 0.11 0.69 -0.75 4.13 4.25 3h5iA1 VAL 97 HB 0.16 0.04 0.10 -0.04 2.12 2.38 3h5iA1 VAL 97 HG13 0.25 -0.02 -0.28 -0.04 0.97 0.87 3h5iA1 VAL 97 HG23 0.11 -0.01 -0.13 -0.04 0.95 0.88 3h5iA1 THR 98 H 0.07 0.17 0.09 -0.55 8.28 8.06 3h5iA1 THR 98 HA 0.04 0.13 0.76 -0.75 4.39 4.57 3h5iA1 THR 98 HB 0.10 -0.02 0.16 -0.04 4.32 4.52 3h5iA1 THR 98 HG23 -0.02 0.01 -0.06 -0.04 1.22 1.11 3h5iA1 ALA 99 H 0.07 0.24 0.14 -0.55 8.40 8.31 3h5iA1 ALA 99 HA 0.02 0.19 0.93 -0.75 4.34 4.73 3h5iA1 ALA 99 HB3 0.13 -0.02 0.05 -0.04 1.41 1.53 3h5iA1 TYR 100 H 0.12 0.75 0.38 -0.55 8.29 8.98 3h5iA1 TYR 100 HA -0.01 0.21 0.92 -0.75 4.56 4.92 3h5iA1 TYR 100 HB2 -0.11 0.04 -0.05 -0.04 3.06 2.90 3h5iA1 TYR 100 HB3 -0.05 -0.04 0.06 -0.04 2.98 2.91 3h5iA1 TYR 100 HD2 -0.04 -0.05 -0.07 -0.04 7.15 6.94 3h5iA1 TYR 100 HE2 0.03 0.01 -0.23 -0.04 6.85 6.62 3h5iA1 GLY 101 H -0.08 0.19 0.20 -0.55 8.43 8.20 3h5iA1 GLY 101 HA2 0.11 0.08 0.33 -0.51 4.01 4.03 3h5iA1 GLY 101 HA3 0.04 0.11 0.43 -0.51 4.01 4.08 3h5iA1 TYR 102 H 0.22 0.32 0.18 -0.55 8.29 8.45 3h5iA1 TYR 102 HA 0.13 0.24 0.79 -0.75 4.56 4.97 3h5iA1 TYR 102 HB2 0.05 0.01 0.06 -0.04 3.06 3.14 3h5iA1 TYR 102 HB3 0.07 -0.03 -0.07 -0.04 2.98 2.90 3h5iA1 TYR 102 HD2 0.07 -0.05 -0.15 -0.04 7.15 6.98 3h5iA1 TYR 102 HE2 -0.10 0.01 -0.08 -0.04 6.85 6.64 3h5iA1 VAL 103 H 0.12 0.73 0.30 -0.55 8.24 8.84 3h5iA1 VAL 103 HA 0.08 0.14 0.90 -0.75 4.13 4.50 3h5iA1 VAL 103 HB 0.03 0.08 -0.23 -0.04 2.12 1.96 3h5iA1 VAL 103 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 3h5iA1 VAL 103 HG23 0.02 0.04 -0.10 -0.04 0.95 0.87 3h5iA1 MET 104 H 0.05 0.17 0.12 -0.55 8.47 8.26 3h5iA1 MET 104 HA 0.04 0.00 0.68 -0.75 4.52 4.49 3h5iA1 MET 104 HB2 0.03 0.00 0.07 -0.04 2.15 2.21 3h5iA1 MET 104 HB3 0.02 0.00 -0.03 -0.04 2.03 1.98 3h5iA1 MET 104 HG2 0.03 0.00 -0.11 -0.04 2.63 2.51 3h5iA1 MET 104 HG3 0.04 0.03 0.01 -0.04 2.56 2.59 3h5iA1 MET 104 HE3 0.02 0.00 -0.06 -0.04 2.10 2.02 3h5iA1 LYS 105 H 0.01 0.71 0.36 -0.55 8.42 8.95 3h5iA1 LYS 105 HA 0.01 0.13 0.47 -0.75 4.32 4.18 3h5iA1 LYS 105 HB2 -0.00 0.03 0.15 -0.04 1.87 2.01 3h5iA1 LYS 105 HB3 0.02 0.02 0.05 -0.04 1.79 1.84 3h5iA1 LYS 105 HG2 0.01 0.06 -0.01 -0.04 1.46 1.48 3h5iA1 LYS 105 HG3 0.02 -0.05 -0.04 -0.04 1.46 1.35 3h5iA1 LYS 105 HD2 0.01 0.00 -0.02 -0.04 1.69 1.64 3h5iA1 LYS 105 HD3 0.01 -0.03 -0.06 -0.04 1.68 1.55 3h5iA1 LYS 105 HE2 0.00 -0.05 -0.36 -0.04 2.99 2.54 3h5iA1 LYS 105 HE3 -0.02 0.07 -0.12 -0.04 2.99 2.87 3h5iA1 SER 106 H 0.01 -0.00 -0.28 -0.55 8.46 7.64 3h5iA1 SER 106 HA 0.02 0.20 0.64 -0.75 4.49 4.60 3h5iA1 SER 106 HB2 0.02 0.04 0.10 -0.04 3.95 4.08 3h5iA1 SER 106 HB3 0.02 -0.01 0.03 -0.04 3.93 3.93 3h5iA1 ALA 107 H 0.02 0.44 -0.49 -0.55 8.40 7.82 3h5iA1 ALA 107 HA 0.02 0.02 0.49 -0.75 4.34 4.11 3h5iA1 ALA 107 HB3 0.01 -0.04 0.07 -0.04 1.41 1.41 3h5iA1 THR 108 H 0.01 0.05 0.17 -0.55 8.28 7.97 3h5iA1 THR 108 HA 0.02 0.18 0.43 -0.75 4.39 4.26 3h5iA1 THR 108 HB 0.02 -0.01 0.16 -0.04 4.32 4.46 3h5iA1 THR 108 HG23 0.02 0.05 0.11 -0.04 1.22 1.35 3h5iA1 GLU 109 H 0.03 0.21 0.17 -0.55 8.60 8.47 3h5iA1 GLU 109 HA 0.01 0.13 0.48 -0.75 4.29 4.16 3h5iA1 GLU 109 HB2 0.07 -0.04 0.13 -0.04 2.09 2.21 3h5iA1 GLU 109 HB3 0.11 0.07 -0.04 -0.04 1.99 2.10 3h5iA1 GLU 109 HG2 0.09 0.03 0.08 -0.04 2.34 2.49 3h5iA1 GLU 109 HG3 0.06 -0.01 0.09 -0.04 2.34 2.45 3h5iA1 GLN 110 H 0.01 0.06 -0.20 -0.55 8.47 7.80 3h5iA1 GLN 110 HA -0.03 0.14 0.27 -0.75 4.36 3.99 3h5iA1 GLN 110 HB2 0.01 -0.07 0.05 -0.04 2.15 2.10 3h5iA1 GLN 110 HB3 0.00 0.08 -0.05 -0.04 2.02 2.02 3h5iA1 GLN 110 HG2 0.03 0.07 0.01 -0.04 2.40 2.47 3h5iA1 GLN 110 HG3 0.04 0.05 -0.01 -0.04 2.39 2.44 3h5iA1 GLN 110 HE21 0.04 0.02 0.02 -0.04 6.97 7.00 3h5iA1 GLN 110 HE22 0.04 0.07 0.00 -0.04 7.69 7.76 3h5iA1 VAL 111 H -0.00 0.04 -0.23 -0.55 8.24 7.49 3h5iA1 VAL 111 HA -0.01 0.11 0.48 -0.75 4.13 3.96 3h5iA1 VAL 111 HB 0.00 -0.00 0.09 -0.04 2.12 2.16 3h5iA1 VAL 111 HG13 0.01 0.01 -0.11 -0.04 0.97 0.84 3h5iA1 VAL 111 HG23 0.01 0.00 0.03 -0.04 0.95 0.96 3h5iA1 LEU 112 H -0.03 0.44 -0.28 -0.55 8.37 7.96 3h5iA1 LEU 112 HA -0.04 0.01 0.29 -0.75 4.35 3.86 3h5iA1 LEU 112 HB2 -0.02 0.03 -0.03 -0.04 1.64 1.57 3h5iA1 LEU 112 HB3 -0.05 0.06 0.09 -0.04 1.64 1.71 3h5iA1 LEU 112 HG -0.09 0.03 -0.36 -0.04 1.64 1.18 3h5iA1 LEU 112 HD13 -0.05 -0.02 -0.09 -0.04 0.93 0.73 3h5iA1 LEU 112 HD23 -0.03 0.01 -0.07 -0.04 0.89 0.75 3h5iA1 ILE 113 H -0.13 0.67 -0.04 -0.55 8.25 8.20 3h5iA1 ILE 113 HA -0.19 0.04 0.32 -0.75 4.18 3.60 3h5iA1 ILE 113 HB -0.34 0.04 0.07 -0.04 1.89 1.62 3h5iA1 ILE 113 HG12 -0.30 -0.03 0.03 -0.04 1.49 1.16 3h5iA1 ILE 113 HG13 -1.32 0.01 -0.02 -0.04 1.21 -0.17 3h5iA1 ILE 113 HG23 -0.37 0.00 -0.06 -0.04 0.93 0.47 3h5iA1 ILE 113 HD13 -0.22 0.01 -0.10 -0.04 0.88 0.53 3h5iA1 THR 114 H -0.07 0.42 -0.33 -0.55 8.28 7.75 3h5iA1 THR 114 HA -0.04 0.03 0.40 -0.75 4.39 4.03 3h5iA1 THR 114 HB -0.02 0.05 0.15 -0.04 4.32 4.46 3h5iA1 THR 114 HG23 -0.00 -0.02 -0.06 -0.04 1.22 1.10 3h5iA1 ILE 115 H -0.04 0.48 -0.19 -0.55 8.25 7.95 3h5iA1 ILE 115 HA -0.00 0.04 0.42 -0.75 4.18 3.88 3h5iA1 ILE 115 HB -0.03 0.07 0.06 -0.04 1.89 1.95 3h5iA1 ILE 115 HG12 -0.00 0.29 0.09 -0.04 1.49 1.82 3h5iA1 ILE 115 HG13 0.02 -0.07 -0.04 -0.04 1.21 1.07 3h5iA1 ILE 115 HG23 -0.00 -0.01 -0.19 -0.04 0.93 0.69 3h5iA1 ILE 115 HD13 0.02 -0.01 -0.02 -0.04 0.88 0.83 3h5iA1 VAL 116 H -0.09 0.50 -0.16 -0.55 8.24 7.95 3h5iA1 VAL 116 HA -0.12 0.00 0.40 -0.75 4.13 3.66 3h5iA1 VAL 116 HB -0.18 0.10 0.12 -0.04 2.12 2.12 3h5iA1 VAL 116 HG13 -0.40 0.00 -0.17 -0.04 0.97 0.37 3h5iA1 VAL 116 HG23 -0.16 0.02 -0.07 -0.04 0.95 0.69 3h5iA1 GLU 117 H -0.05 0.58 -0.15 -0.55 8.60 8.44 3h5iA1 GLU 117 HA 0.04 0.03 0.21 -0.75 4.29 3.81 3h5iA1 GLU 117 HB2 0.00 0.05 0.15 -0.04 2.09 2.25 3h5iA1 GLU 117 HB3 0.03 -0.04 0.00 -0.04 1.99 1.94 3h5iA1 GLU 117 HG2 0.01 0.13 0.08 -0.04 2.34 2.52 3h5iA1 GLU 117 HG3 0.01 -0.07 -0.03 -0.04 2.34 2.22 3h5iA1 MET 118 H 0.00 0.62 -0.10 -0.55 8.47 8.44 3h5iA1 MET 118 HA 0.03 -0.00 0.50 -0.75 4.52 4.30 3h5iA1 MET 118 HB2 0.02 0.09 0.17 -0.04 2.15 2.39 3h5iA1 MET 118 HB3 0.04 -0.04 0.05 -0.04 2.03 2.04 3h5iA1 MET 118 HG2 0.02 -0.05 0.04 -0.04 2.63 2.60 3h5iA1 MET 118 HG3 0.01 0.15 0.09 -0.04 2.56 2.77 3h5iA1 MET 118 HE3 0.01 -0.01 -0.00 -0.04 2.10 2.06 3h5iA1 ALA 119 H 0.01 0.65 -0.12 -0.55 8.40 8.40 3h5iA1 ALA 119 HA 0.19 -0.02 0.37 -0.75 4.34 4.14 3h5iA1 ALA 119 HB3 -0.09 0.01 0.03 -0.04 1.41 1.32 3h5iA1 LEU 120 H -0.02 0.55 -0.22 -0.55 8.37 8.13 3h5iA1 LEU 120 HA 0.01 0.06 0.41 -0.75 4.35 4.07 3h5iA1 LEU 120 HB2 0.03 0.14 0.15 -0.04 1.64 1.93 3h5iA1 LEU 120 HB3 0.05 -0.04 0.03 -0.04 1.64 1.63 3h5iA1 LEU 120 HG -0.07 0.10 -0.01 -0.04 1.64 1.62 3h5iA1 LEU 120 HD13 0.06 -0.03 -0.15 -0.04 0.93 0.78 3h5iA1 LEU 120 HD23 -0.03 -0.01 -0.10 -0.04 0.89 0.70 3h5iA1 ARG 121 H 0.04 0.44 -0.10 -0.55 8.46 8.29 3h5iA1 ARG 121 HA 0.03 0.03 0.50 -0.75 4.34 4.15 3h5iA1 ARG 121 HB2 0.04 0.03 0.09 -0.04 1.90 2.01 3h5iA1 ARG 121 HB3 0.02 -0.06 0.08 -0.04 1.80 1.80 3h5iA1 ARG 121 HG2 0.03 -0.02 0.11 -0.04 1.67 1.75 3h5iA1 ARG 121 HG3 0.03 0.07 0.10 -0.04 1.67 1.83 3h5iA1 ARG 121 HD2 0.02 -0.04 -0.00 -0.04 3.22 3.15 3h5iA1 ARG 121 HD3 0.02 -0.03 0.01 -0.04 3.22 3.18 3h5iA1 LEU 122 H 0.10 0.77 0.07 -0.55 8.37 8.76 3h5iA1 LEU 122 HA 0.09 -0.02 0.48 -0.75 4.35 4.16 3h5iA1 LEU 122 HB2 0.32 0.09 0.11 -0.04 1.64 2.12 3h5iA1 LEU 122 HB3 0.22 -0.04 0.02 -0.04 1.64 1.80 3h5iA1 LEU 122 HG 0.09 0.07 0.05 -0.04 1.64 1.80 3h5iA1 LEU 122 HD13 0.08 -0.02 -0.05 -0.04 0.93 0.90 3h5iA1 LEU 122 HD23 0.04 -0.02 0.03 -0.04 0.89 0.90 3h5iA1 TYR 123 H 0.19 0.48 -0.38 -0.55 8.29 8.03 3h5iA1 TYR 123 HA 0.16 -0.01 0.43 -0.75 4.56 4.39 3h5iA1 TYR 123 HB2 -0.33 -0.00 0.13 -0.04 3.06 2.82 3h5iA1 TYR 123 HB3 -0.10 0.17 0.24 -0.04 2.98 3.26 3h5iA1 TYR 123 HD2 -0.03 -0.03 0.04 -0.04 7.15 7.09 3h5iA1 TYR 123 HE2 -0.04 -0.01 -0.01 -0.04 6.85 6.74 3h5iA1 GLU 124 H 0.01 0.44 0.03 -0.55 8.60 8.54 3h5iA1 GLU 124 HA -0.27 0.01 0.45 -0.75 4.29 3.73 3h5iA1 GLU 124 HB2 -0.03 0.11 0.18 -0.04 2.09 2.32 3h5iA1 GLU 124 HB3 -0.06 -0.05 0.02 -0.04 1.99 1.85 3h5iA1 GLU 124 HG2 -0.07 -0.05 0.06 -0.04 2.34 2.25 3h5iA1 GLU 124 HG3 -0.03 0.07 0.15 -0.04 2.34 2.49 3h5iA1 ALA 125 H 0.00 0.50 -0.19 -0.55 8.40 8.17 3h5iA1 ALA 125 HA -0.05 -0.00 0.46 -0.75 4.34 3.99 3h5iA1 ALA 125 HB3 0.01 0.01 0.09 -0.04 1.41 1.47 3h5iA1 ASN 126 H 0.06 0.46 -0.12 -0.55 8.53 8.38 3h5iA1 ASN 126 HA 0.05 0.06 0.63 -0.75 4.76 4.75 3h5iA1 ASN 126 HB2 0.15 0.06 0.13 -0.04 2.88 3.19 3h5iA1 ASN 126 HB3 0.08 -0.06 0.03 -0.04 2.79 2.79 3h5iA1 ASN 126 HD21 0.01 -0.11 -0.01 -0.04 7.03 6.88 3h5iA1 ASN 126 HD22 0.21 -0.01 -0.03 -0.04 7.74 7.88 3h5iA1 VAL 127 H -0.11 0.80 0.09 -0.55 8.24 8.48 3h5iA1 VAL 127 HA -0.06 -0.01 0.39 -0.75 4.13 3.71 3h5iA1 HIS 128 H 0.02 0.51 -0.32 -0.55 8.41 8.08 3h5iA1 HIS 128 HA -0.07 -0.03 0.29 -0.75 4.63 4.06 3h5iA1 HIS 128 HB2 -0.05 0.14 0.11 -0.04 3.26 3.42 3h5iA1 HIS 128 HB3 -0.04 0.23 -0.05 -0.04 3.20 3.30 3h5iA1 HIS 128 HD2 -0.02 0.01 0.03 -0.04 6.97 6.95 3h5iA1 HIS 128 HE1 -0.02 -0.06 0.02 -0.04 7.75 7.64