============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 14 rings ring int. center anis. iso. TYR 10 0.840 55.380 -26.211 -13.077 -99.200 -91.000 TRP 35 1.040 67.382 -32.493 -0.785 -99.200 -91.000 TRP6 35 1.020 66.215 -30.697 -1.686 -99.200 -91.000 TYR 36 0.840 61.793 -37.291 2.254 -99.200 -91.000 TYR 49 0.840 71.109 -41.095 5.178 -99.200 -91.000 PHE 62 1.000 67.934 -38.538 -8.365 -99.200 -91.000 PHE 71 1.000 71.173 -28.174 4.400 -99.200 -91.000 PHE 83 1.000 61.852 -34.643 -16.505 -99.200 -91.000 TYR 86 0.840 62.617 -34.487 -7.808 -99.200 -91.000 HIS 91 0.900 67.984 -35.705 9.137 -99.200 -91.000 TYR 94 0.840 61.256 -35.070 17.898 -99.200 -91.000 TRP 96 1.040 61.131 -35.839 12.563 -99.200 -91.000 TRP6 96 1.020 63.072 -35.072 13.564 -99.200 -91.000 PHE 98 1.000 57.902 -33.749 5.888 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhlL1 ASP 1 HA 0.03 0.01 0.18 -0.75 4.63 4.10 1jhlL1 ASP 1 HB2 0.02 -0.05 -0.05 -0.04 2.71 2.60 1jhlL1 ASP 1 HB3 0.04 0.06 -0.03 -0.04 2.70 2.73 1jhlL1 ILE 2 H 0.03 0.15 0.04 -0.55 8.25 7.92 1jhlL1 ILE 2 HA 0.02 -0.04 0.51 -0.75 4.18 3.91 1jhlL1 ILE 2 HB 0.01 0.04 0.09 -0.04 1.89 2.00 1jhlL1 ILE 2 HG12 0.00 -0.05 -0.04 -0.04 1.49 1.37 1jhlL1 ILE 2 HG13 0.01 -0.06 -0.04 -0.04 1.21 1.08 1jhlL1 ILE 2 HG23 -0.02 -0.06 -0.16 -0.04 0.93 0.65 1jhlL1 ILE 2 HD13 0.03 0.04 -0.10 -0.04 0.88 0.81 1jhlL1 GLU 3 H 0.01 0.04 0.28 -0.55 8.60 8.38 1jhlL1 GLU 3 HA 0.02 0.24 0.83 -0.75 4.29 4.62 1jhlL1 GLU 3 HB2 0.02 -0.08 0.12 -0.04 2.09 2.11 1jhlL1 GLU 3 HB3 0.02 0.04 -0.02 -0.04 1.99 1.99 1jhlL1 GLU 3 HG2 0.02 0.03 -0.05 -0.04 2.34 2.30 1jhlL1 GLU 3 HG3 0.02 0.19 -0.08 -0.04 2.34 2.43 1jhlL1 LEU 4 H 0.01 0.35 0.05 -0.55 8.37 8.23 1jhlL1 LEU 4 HA -0.01 0.42 0.91 -0.75 4.35 4.92 1jhlL1 LEU 4 HB2 -0.04 0.05 -0.18 -0.04 1.64 1.44 1jhlL1 LEU 4 HB3 -0.07 -0.04 -0.17 -0.04 1.64 1.32 1jhlL1 LEU 4 HG -0.22 -0.08 -0.32 -0.04 1.64 0.98 1jhlL1 LEU 4 HD13 -0.13 -0.01 -0.26 -0.04 0.93 0.48 1jhlL1 LEU 4 HD23 -0.09 -0.02 -0.42 -0.04 0.89 0.32 1jhlL1 THR 5 H 0.02 0.72 0.27 -0.55 8.28 8.74 1jhlL1 THR 5 HA 0.04 0.13 0.81 -0.75 4.39 4.61 1jhlL1 THR 5 HB 0.04 -0.02 0.16 -0.04 4.32 4.46 1jhlL1 THR 5 HG23 0.05 0.00 -0.09 -0.04 1.22 1.14 1jhlL1 GLN 6 H 0.06 0.15 0.17 -0.55 8.47 8.31 1jhlL1 GLN 6 HA 0.11 0.37 1.12 -0.75 4.36 5.20 1jhlL1 GLN 6 HB2 0.06 -0.18 0.02 -0.04 2.15 2.02 1jhlL1 GLN 6 HB3 0.10 0.02 0.09 -0.04 2.02 2.20 1jhlL1 GLN 6 HG2 0.19 0.15 -0.15 -0.04 2.40 2.55 1jhlL1 GLN 6 HG3 0.24 0.17 0.10 -0.04 2.39 2.86 1jhlL1 GLN 6 HE21 0.36 0.32 -0.16 -0.04 6.97 7.45 1jhlL1 GLN 6 HE22 0.35 0.09 -0.15 -0.04 7.69 7.95 1jhlL1 SER 7 H 0.16 0.46 0.27 -0.55 8.46 8.81 1jhlL1 SER 7 HA 0.09 0.01 0.90 -0.75 4.49 4.74 1jhlL1 SER 7 HB2 0.07 0.01 -0.06 -0.04 3.95 3.93 1jhlL1 SER 7 HB3 0.07 0.06 -0.25 -0.04 3.93 3.76 1jhlL1 PRO 8 HA 0.08 0.07 0.45 -0.51 4.44 4.54 1jhlL1 PRO 8 HB2 0.10 -0.09 0.18 -0.04 2.28 2.43 1jhlL1 PRO 8 HB3 0.07 0.01 0.17 -0.04 2.02 2.23 1jhlL1 PRO 8 HG2 0.08 0.06 -0.22 -0.04 2.03 1.91 1jhlL1 PRO 8 HG3 0.06 0.03 0.16 -0.04 2.03 2.24 1jhlL1 PRO 8 HD2 0.05 0.09 0.42 -0.04 3.68 4.19 1jhlL1 PRO 8 HD3 0.05 0.11 0.23 -0.04 3.65 4.00 1jhlL1 SER 9 H 0.10 0.10 0.21 -0.55 8.46 8.33 1jhlL1 SER 9 HA 0.12 0.35 0.67 -0.75 4.49 4.88 1jhlL1 SER 9 HB2 0.13 0.02 0.10 -0.04 3.95 4.16 1jhlL1 SER 9 HB3 0.09 0.02 0.16 -0.04 3.93 4.16 1jhlL1 TYR 10 H 0.19 0.09 0.02 -0.55 8.29 8.04 1jhlL1 TYR 10 HA 0.07 0.35 1.09 -0.75 4.56 5.31 1jhlL1 TYR 10 HB2 0.04 -0.09 -0.07 -0.04 3.06 2.90 1jhlL1 TYR 10 HB3 0.04 -0.04 0.04 -0.04 2.98 2.98 1jhlL1 TYR 10 HD2 0.04 -0.04 -0.15 -0.04 7.15 6.97 1jhlL1 TYR 10 HE2 0.03 -0.03 -0.05 -0.04 6.85 6.76 1jhlL1 LEU 11 H -0.11 0.66 0.31 -0.55 8.37 8.68 1jhlL1 LEU 11 HA 0.10 0.09 0.61 -0.75 4.35 4.40 1jhlL1 LEU 11 HB2 0.01 -0.00 -0.01 -0.04 1.64 1.59 1jhlL1 LEU 11 HB3 0.01 0.00 -0.06 -0.04 1.64 1.56 1jhlL1 LEU 11 HG 0.05 0.06 0.19 -0.04 1.64 1.90 1jhlL1 LEU 11 HD13 -0.01 -0.01 0.07 -0.04 0.93 0.93 1jhlL1 LEU 11 HD23 0.04 -0.03 0.15 -0.04 0.89 1.01 1jhlL1 VAL 12 H 0.10 0.19 0.17 -0.55 8.24 8.14 1jhlL1 VAL 12 HA 0.04 0.27 0.81 -0.75 4.13 4.50 1jhlL1 VAL 12 HB 0.09 -0.04 0.05 -0.04 2.12 2.18 1jhlL1 VAL 12 HG13 0.03 0.01 -0.07 -0.04 0.97 0.90 1jhlL1 VAL 12 HG23 0.25 -0.02 -0.12 -0.04 0.95 1.03 1jhlL1 ALA 13 H 0.06 0.54 0.21 -0.55 8.40 8.66 1jhlL1 ALA 13 HA 0.07 0.07 0.46 -0.75 4.34 4.18 1jhlL1 ALA 13 HB3 0.18 0.04 -0.20 -0.04 1.41 1.39 1jhlL1 SER 14 H 0.07 0.17 0.11 -0.55 8.46 8.26 1jhlL1 SER 14 HA 0.05 0.21 1.03 -0.75 4.49 5.02 1jhlL1 SER 14 HB2 0.03 -0.05 0.09 -0.04 3.95 3.98 1jhlL1 SER 14 HB3 0.03 0.12 0.08 -0.04 3.93 4.12 1jhlL1 PRO 15 HA 0.14 -0.07 0.38 -0.51 4.44 4.39 1jhlL1 PRO 15 HB2 0.09 0.10 0.02 -0.04 2.28 2.44 1jhlL1 PRO 15 HB3 0.25 -0.07 -0.22 -0.04 2.02 1.93 1jhlL1 PRO 15 HG2 0.05 0.02 0.09 -0.04 2.03 2.16 1jhlL1 PRO 15 HG3 0.07 0.03 0.05 -0.04 2.03 2.14 1jhlL1 PRO 15 HD2 0.03 0.11 0.25 -0.04 3.68 4.03 1jhlL1 PRO 15 HD3 0.06 0.13 0.14 -0.04 3.65 3.95 1jhlL1 GLY 16 H 0.00 0.26 0.26 -0.55 8.43 8.41 1jhlL1 GLY 16 HA2 -0.02 -0.04 0.33 -0.51 4.01 3.77 1jhlL1 GLY 16 HA3 0.00 0.14 0.63 -0.51 4.01 4.26 1jhlL1 GLU 17 H 0.02 0.52 -0.12 -0.55 8.60 8.46 1jhlL1 GLU 17 HA -0.02 0.14 0.81 -0.75 4.29 4.45 1jhlL1 GLU 17 HB2 -0.01 -0.01 0.17 -0.04 2.09 2.20 1jhlL1 GLU 17 HB3 0.01 -0.00 0.04 -0.04 1.99 1.99 1jhlL1 GLU 17 HG2 0.05 0.46 0.15 -0.04 2.34 2.96 1jhlL1 GLU 17 HG3 0.01 0.06 -0.12 -0.04 2.34 2.25 1jhlL1 THR 18 H -0.04 0.13 0.21 -0.55 8.28 8.03 1jhlL1 THR 18 HA -0.11 0.29 1.01 -0.75 4.39 4.83 1jhlL1 THR 18 HB -0.06 -0.04 0.10 -0.04 4.32 4.28 1jhlL1 THR 18 HG23 -0.09 0.03 -0.17 -0.04 1.22 0.96 1jhlL1 ILE 19 H -0.14 0.55 0.29 -0.55 8.25 8.40 1jhlL1 ILE 19 HA -0.06 0.12 0.70 -0.75 4.18 4.18 1jhlL1 ILE 19 HB -0.13 0.04 -0.06 -0.04 1.89 1.70 1jhlL1 ILE 19 HG12 -0.03 -0.00 -0.15 -0.04 1.49 1.27 1jhlL1 ILE 19 HG13 -0.04 -0.00 0.07 -0.04 1.21 1.19 1jhlL1 ILE 19 HG23 -0.21 -0.02 -0.14 -0.04 0.93 0.53 1jhlL1 ILE 19 HD13 -0.01 0.09 -0.20 -0.04 0.88 0.73 1jhlL1 THR 20 H -0.08 0.28 0.11 -0.55 8.28 8.04 1jhlL1 THR 20 HA -0.14 0.31 0.87 -0.75 4.39 4.68 1jhlL1 THR 20 HB -0.05 -0.08 -0.07 -0.04 4.32 4.08 1jhlL1 THR 20 HG23 -0.03 -0.01 -0.12 -0.04 1.22 1.02 1jhlL1 ILE 21 H -0.19 0.61 0.42 -0.55 8.25 8.54 1jhlL1 ILE 21 HA 0.02 0.32 0.97 -0.75 4.18 4.75 1jhlL1 ILE 21 HB -0.27 -0.10 0.11 -0.04 1.89 1.58 1jhlL1 ILE 21 HG12 -0.03 0.03 -0.10 -0.04 1.49 1.35 1jhlL1 ILE 21 HG13 -0.10 0.03 -0.34 -0.04 1.21 0.76 1jhlL1 ILE 21 HG23 0.23 0.04 -0.07 -0.04 0.93 1.10 1jhlL1 ILE 21 HD13 -0.38 -0.00 -0.17 -0.04 0.88 0.29 1jhlL1 ASN 22 H 0.13 0.55 0.39 -0.55 8.53 9.06 1jhlL1 ASN 22 HA 0.22 0.34 1.34 -0.75 4.76 5.91 1jhlL1 ASN 22 HB2 0.11 -0.05 0.05 -0.04 2.88 2.95 1jhlL1 ASN 22 HB3 0.13 -0.01 0.10 -0.04 2.79 2.97 1jhlL1 ASN 22 HD21 0.04 -0.01 -0.08 -0.04 7.03 6.94 1jhlL1 ASN 22 HD22 0.07 0.02 -0.00 -0.04 7.74 7.78 1jhlL1 CYS 23 H 0.28 0.61 0.36 -0.55 8.50 9.19 1jhlL1 CYS 23 HA 0.10 0.25 0.89 -0.75 4.58 5.06 1jhlL1 CYS 23 HB2 0.08 -0.01 -0.24 -0.04 2.97 2.77 1jhlL1 CYS 23 HB3 0.04 -0.04 -0.02 -0.04 2.97 2.90 1jhlL1 ARG 24 H 0.05 0.56 0.28 -0.55 8.46 8.80 1jhlL1 ARG 24 HA 0.11 0.37 1.00 -0.75 4.34 5.06 1jhlL1 ARG 24 HB2 0.07 -0.03 -0.04 -0.04 1.90 1.86 1jhlL1 ARG 24 HB3 0.06 -0.02 0.19 -0.04 1.80 1.99 1jhlL1 ARG 24 HG2 0.04 0.02 -0.17 -0.04 1.67 1.51 1jhlL1 ARG 24 HG3 0.05 0.03 -0.03 -0.04 1.67 1.69 1jhlL1 ARG 24 HD2 0.04 0.01 -0.05 -0.04 3.22 3.17 1jhlL1 ARG 24 HD3 0.05 -0.03 -0.05 -0.04 3.22 3.15 1jhlL1 ALA 25 H 0.10 0.41 0.28 -0.55 8.40 8.63 1jhlL1 ALA 25 HA -0.00 0.17 0.84 -0.75 4.34 4.60 1jhlL1 ALA 25 HB3 0.03 -0.03 0.18 -0.04 1.41 1.54 1jhlL1 SER 26 H 0.01 0.13 0.31 -0.55 8.46 8.37 1jhlL1 SER 26 HA 0.02 0.07 0.62 -0.75 4.49 4.45 1jhlL1 SER 26 HB2 0.02 0.00 0.16 -0.04 3.95 4.09 1jhlL1 SER 26 HB3 0.02 0.00 0.25 -0.04 3.93 4.16 1jhlL1 LYS 27 H 0.02 0.15 -0.05 -0.55 8.42 7.99 1jhlL1 LYS 27 HA 0.02 0.10 0.27 -0.75 4.32 3.96 1jhlL1 LYS 27 HB2 0.02 -0.02 0.10 -0.04 1.87 1.92 1jhlL1 LYS 27 HB3 0.02 0.14 0.01 -0.04 1.79 1.91 1jhlL1 LYS 27 HG2 0.02 -0.15 -0.16 -0.04 1.46 1.13 1jhlL1 LYS 27 HG3 0.02 0.04 -0.23 -0.04 1.46 1.24 1jhlL1 LYS 27 HD2 0.02 0.04 -0.11 -0.04 1.69 1.59 1jhlL1 LYS 27 HD3 0.02 0.03 -0.15 -0.04 1.68 1.54 1jhlL1 LYS 27 HE2 0.02 0.01 -0.08 -0.04 2.99 2.90 1jhlL1 LYS 27 HE3 0.02 0.05 -0.07 -0.04 2.99 2.95 1jhlL1 SER 28 H 0.03 0.13 0.05 -0.55 8.46 8.12 1jhlL1 SER 28 HA 0.06 0.07 0.21 -0.75 4.49 4.08 1jhlL1 SER 28 HB2 0.02 0.01 0.09 -0.04 3.95 4.04 1jhlL1 SER 28 HB3 0.02 0.06 0.15 -0.04 3.93 4.12 1jhlL1 ILE 29 H 0.12 0.59 0.25 -0.55 8.25 8.66 1jhlL1 ILE 29 HA 0.01 0.21 0.80 -0.75 4.18 4.44 1jhlL1 ILE 29 HB -0.12 -0.05 0.18 -0.04 1.89 1.86 1jhlL1 ILE 29 HG12 0.10 0.28 0.07 -0.04 1.49 1.90 1jhlL1 ILE 29 HG13 -0.05 -0.15 -0.15 -0.04 1.21 0.82 1jhlL1 ILE 29 HG23 -0.02 0.05 -0.11 -0.04 0.93 0.80 1jhlL1 ILE 29 HD13 -0.40 0.01 -0.14 -0.04 0.88 0.31 1jhlL1 SER 30 H 0.05 0.08 -0.27 -0.55 8.46 7.78 1jhlL1 SER 30 HA 0.04 0.09 0.32 -0.75 4.49 4.19 1jhlL1 SER 30 HB2 0.02 0.02 -0.17 -0.04 3.95 3.78 1jhlL1 SER 30 HB3 0.02 0.04 0.17 -0.04 3.93 4.13 1jhlL1 LYS 31 H 0.26 0.27 -0.03 -0.55 8.42 8.36 1jhlL1 LYS 31 HA 0.44 -0.02 0.25 -0.75 4.32 4.23 1jhlL1 LYS 31 HB2 0.05 0.29 0.57 -0.04 1.87 2.73 1jhlL1 LYS 31 HB3 0.07 -0.06 0.11 -0.04 1.79 1.87 1jhlL1 LYS 31 HG2 0.09 0.17 0.23 -0.04 1.46 1.90 1jhlL1 LYS 31 HG3 0.01 -0.06 0.15 -0.04 1.46 1.51 1jhlL1 LYS 31 HD2 0.02 0.01 0.07 -0.04 1.69 1.75 1jhlL1 LYS 31 HD3 0.07 -0.09 -0.06 -0.04 1.68 1.55 1jhlL1 LYS 31 HE2 -0.01 -0.02 0.08 -0.04 2.99 3.00 1jhlL1 LYS 31 HE3 0.00 -0.01 0.09 -0.04 2.99 3.03 1jhlL1 SER 32 H -0.04 0.50 0.05 -0.55 8.46 8.43 1jhlL1 SER 32 HA -0.43 0.09 0.73 -0.75 4.49 4.12 1jhlL1 SER 32 HB2 -0.15 0.14 0.08 -0.04 3.95 3.97 1jhlL1 SER 32 HB3 -0.46 -0.30 0.13 -0.04 3.93 3.27 1jhlL1 LEU 33 H -0.36 0.28 -0.09 -0.55 8.37 7.66 1jhlL1 LEU 33 HA -0.60 0.26 0.91 -0.75 4.35 4.17 1jhlL1 LEU 33 HB2 -1.51 -0.06 -0.16 -0.04 1.64 -0.13 1jhlL1 LEU 33 HB3 -0.58 0.05 -0.26 -0.04 1.64 0.81 1jhlL1 LEU 33 HG -1.29 -0.01 -0.24 -0.04 1.64 0.06 1jhlL1 LEU 33 HD13 -0.73 0.01 -0.23 -0.04 0.93 -0.06 1jhlL1 LEU 33 HD23 -0.62 -0.03 -0.20 -0.04 0.89 0.00 1jhlL1 ALA 34 H -0.45 0.44 0.34 -0.55 8.40 8.18 1jhlL1 ALA 34 HA -0.08 0.16 0.84 -0.75 4.34 4.50 1jhlL1 ALA 34 HB3 -0.17 0.00 0.03 -0.04 1.41 1.23 1jhlL1 TRP 35 H -0.10 0.65 0.31 -0.55 7.97 8.28 1jhlL1 TRP 35 HA -0.29 0.28 1.18 -0.75 4.62 5.04 1jhlL1 TRP 35 HB2 -0.10 -0.07 0.02 -0.04 3.23 3.05 1jhlL1 TRP 35 HB3 -0.03 0.04 -0.05 -0.04 3.23 3.14 1jhlL1 TRP 35 HD1 -0.06 0.04 -0.33 -0.04 7.22 6.83 1jhlL1 TRP 35 HE1 0.02 0.05 -0.28 -0.04 10.20 9.95 1jhlL1 TRP 35 HE3 0.08 0.02 -0.30 -0.04 7.59 7.35 1jhlL1 TRP 35 HZ2 0.06 0.01 -0.52 -0.04 7.44 6.95 1jhlL1 TRP 35 HZ3 0.07 -0.01 -0.27 -0.04 7.13 6.88 1jhlL1 TRP 35 HH2 0.04 0.03 -0.54 -0.04 7.19 6.68 1jhlL1 TYR 36 H 0.19 0.51 0.35 -0.55 8.29 8.79 1jhlL1 TYR 36 HA 0.05 0.25 1.11 -0.75 4.56 5.21 1jhlL1 TYR 36 HB2 0.07 -0.08 0.02 -0.04 3.06 3.03 1jhlL1 TYR 36 HB3 0.01 0.03 -0.06 -0.04 2.98 2.93 1jhlL1 TYR 36 HD2 0.09 0.08 -0.20 -0.04 7.15 7.07 1jhlL1 TYR 36 HE2 0.03 -0.02 -0.20 -0.04 6.85 6.63 1jhlL1 GLN 37 H 0.02 0.53 0.30 -0.55 8.47 8.78 1jhlL1 GLN 37 HA -0.48 0.36 0.85 -0.75 4.36 4.33 1jhlL1 GLN 37 HB2 -0.36 0.00 0.01 -0.04 2.15 1.77 1jhlL1 GLN 37 HB3 -0.17 -0.02 0.14 -0.04 2.02 1.93 1jhlL1 GLN 37 HG2 -0.19 -0.04 -0.30 -0.04 2.40 1.82 1jhlL1 GLN 37 HG3 -0.50 0.03 -0.14 -0.04 2.39 1.74 1jhlL1 GLN 37 HE21 0.17 -0.03 -0.09 -0.04 6.97 6.98 1jhlL1 GLN 37 HE22 0.10 0.02 -0.16 -0.04 7.69 7.61 1jhlL1 GLU 38 H -0.22 0.74 0.18 -0.55 8.60 8.75 1jhlL1 GLU 38 HA -0.07 0.16 0.82 -0.75 4.29 4.46 1jhlL1 GLU 38 HB2 -0.04 -0.03 -0.10 -0.04 2.09 1.88 1jhlL1 GLU 38 HB3 -0.04 -0.06 0.14 -0.04 1.99 1.99 1jhlL1 GLU 38 HG2 -0.03 0.04 -0.28 -0.04 2.34 2.02 1jhlL1 GLU 38 HG3 -0.05 0.02 -0.06 -0.04 2.34 2.22 1jhlL1 LYS 39 H -0.05 0.28 0.03 -0.55 8.42 8.12 1jhlL1 LYS 39 HA -0.01 0.17 0.88 -0.75 4.32 4.61 1jhlL1 LYS 39 HB2 -0.01 -0.04 -0.04 -0.04 1.87 1.74 1jhlL1 LYS 39 HB3 0.01 0.11 0.01 -0.04 1.79 1.88 1jhlL1 LYS 39 HG2 0.03 0.18 -0.04 -0.04 1.46 1.59 1jhlL1 LYS 39 HG3 -0.05 -0.14 -0.21 -0.04 1.46 1.02 1jhlL1 LYS 39 HD2 -0.01 -0.04 -0.09 -0.04 1.69 1.51 1jhlL1 LYS 39 HD3 -0.00 -0.02 -0.08 -0.04 1.68 1.54 1jhlL1 LYS 39 HE2 0.02 -0.06 -0.05 -0.04 2.99 2.87 1jhlL1 LYS 39 HE3 0.04 0.05 0.00 -0.04 2.99 3.04 1jhlL1 PRO 40 HA -0.01 -0.04 0.49 -0.51 4.44 4.37 1jhlL1 PRO 40 HB2 0.01 0.03 0.09 -0.04 2.28 2.37 1jhlL1 PRO 40 HB3 0.01 -0.00 0.08 -0.04 2.02 2.06 1jhlL1 PRO 40 HG2 0.02 0.05 0.11 -0.04 2.03 2.16 1jhlL1 PRO 40 HG3 0.01 0.03 0.08 -0.04 2.03 2.11 1jhlL1 PRO 40 HD2 0.02 0.14 0.23 -0.04 3.68 4.03 1jhlL1 PRO 40 HD3 0.01 0.18 0.37 -0.04 3.65 4.17 1jhlL1 GLY 41 H -0.01 0.07 0.23 -0.55 8.43 8.17 1jhlL1 GLY 41 HA2 -0.00 -0.04 0.30 -0.51 4.01 3.76 1jhlL1 GLY 41 HA3 0.00 0.13 0.74 -0.51 4.01 4.37 1jhlL1 LYS 42 H -0.01 0.13 0.16 -0.55 8.42 8.14 1jhlL1 LYS 42 HA -0.01 0.02 0.79 -0.75 4.32 4.37 1jhlL1 LYS 42 HB2 -0.02 0.21 -0.06 -0.04 1.87 1.96 1jhlL1 LYS 42 HB3 -0.02 0.09 -0.09 -0.04 1.79 1.73 1jhlL1 LYS 42 HG2 -0.00 0.08 -0.55 -0.04 1.46 0.95 1jhlL1 LYS 42 HG3 -0.00 -0.04 -0.22 -0.04 1.46 1.16 1jhlL1 LYS 42 HD2 0.01 -0.03 -0.07 -0.04 1.69 1.56 1jhlL1 LYS 42 HD3 -0.00 -0.00 -0.04 -0.04 1.68 1.60 1jhlL1 LYS 42 HE2 0.00 0.18 0.05 -0.04 2.99 3.18 1jhlL1 LYS 42 HE3 0.01 -0.04 -0.01 -0.04 2.99 2.90 1jhlL1 THR 43 H -0.02 0.11 0.13 -0.55 8.28 7.95 1jhlL1 THR 43 HA -0.04 0.01 0.46 -0.75 4.39 4.06 1jhlL1 THR 43 HB -0.03 0.10 -0.03 -0.04 4.32 4.32 1jhlL1 THR 43 HG23 -0.02 -0.00 0.05 -0.04 1.22 1.20 1jhlL1 ASN 44 H -0.06 0.05 0.14 -0.55 8.53 8.11 1jhlL1 ASN 44 HA -0.06 0.16 0.45 -0.75 4.76 4.56 1jhlL1 ASN 44 HB2 -0.11 -0.06 0.15 -0.04 2.88 2.82 1jhlL1 ASN 44 HB3 -0.18 -0.00 -0.05 -0.04 2.79 2.52 1jhlL1 ASN 44 HD21 -0.10 0.00 -0.08 -0.04 7.03 6.81 1jhlL1 ASN 44 HD22 -0.12 -0.03 -0.02 -0.04 7.74 7.54 1jhlL1 ASN 45 H -0.02 0.63 0.33 -0.55 8.53 8.93 1jhlL1 ASN 45 HA 0.01 0.12 0.69 -0.75 4.76 4.82 1jhlL1 ASN 45 HB2 -0.03 0.09 0.08 -0.04 2.88 2.98 1jhlL1 ASN 45 HB3 -0.05 -0.13 0.20 -0.04 2.79 2.77 1jhlL1 ASN 45 HD21 -0.07 0.02 -0.09 -0.04 7.03 6.84 1jhlL1 ASN 45 HD22 -0.12 -0.06 -0.08 -0.04 7.74 7.44 1jhlL1 LEU 46 H 0.08 0.19 0.12 -0.55 8.37 8.21 1jhlL1 LEU 46 HA 0.36 0.15 0.80 -0.75 4.35 4.91 1jhlL1 LEU 46 HB2 0.18 -0.01 0.07 -0.04 1.64 1.84 1jhlL1 LEU 46 HB3 0.08 -0.01 0.13 -0.04 1.64 1.80 1jhlL1 LEU 46 HG 0.30 -0.02 -0.07 -0.04 1.64 1.81 1jhlL1 LEU 46 HD13 -0.05 -0.01 -0.09 -0.04 0.93 0.73 1jhlL1 LEU 46 HD23 0.04 0.02 -0.22 -0.04 0.89 0.68 1jhlL1 LEU 47 H 0.03 0.44 0.23 -0.55 8.37 8.52 1jhlL1 LEU 47 HA -0.11 0.10 0.59 -0.75 4.35 4.17 1jhlL1 LEU 47 HB2 -0.02 -0.01 -0.01 -0.04 1.64 1.57 1jhlL1 LEU 47 HB3 -0.16 0.02 -0.15 -0.04 1.64 1.31 1jhlL1 LEU 47 HG -0.91 0.01 -0.11 -0.04 1.64 0.59 1jhlL1 LEU 47 HD13 -0.38 -0.00 -0.15 -0.04 0.93 0.35 1jhlL1 LEU 47 HD23 -0.03 -0.02 -0.30 -0.04 0.89 0.50 1jhlL1 ILE 48 H 0.06 0.28 0.23 -0.55 8.25 8.27 1jhlL1 ILE 48 HA 0.08 0.31 0.85 -0.75 4.18 4.67 1jhlL1 ILE 48 HB 0.12 -0.15 -0.17 -0.04 1.89 1.65 1jhlL1 ILE 48 HG12 0.04 0.10 -0.31 -0.04 1.49 1.28 1jhlL1 ILE 48 HG13 0.03 0.12 -0.13 -0.04 1.21 1.19 1jhlL1 ILE 48 HG23 0.28 -0.03 -0.43 -0.04 0.93 0.71 1jhlL1 ILE 48 HD13 0.02 -0.01 -0.33 -0.04 0.88 0.53 1jhlL1 TYR 49 H -0.03 0.84 0.12 -0.55 8.29 8.67 1jhlL1 TYR 49 HA 0.02 0.01 0.70 -0.75 4.56 4.54 1jhlL1 TYR 49 HB2 -0.06 -0.02 0.00 -0.04 3.06 2.94 1jhlL1 TYR 49 HB3 -0.03 -0.01 -0.45 -0.04 2.98 2.45 1jhlL1 TYR 49 HD2 -0.02 -0.01 -0.30 -0.04 7.15 6.78 1jhlL1 TYR 49 HE2 -0.01 0.04 -0.15 -0.04 6.85 6.69 1jhlL1 SER 50 H 0.34 0.17 0.04 -0.55 8.46 8.47 1jhlL1 SER 50 HA 0.05 0.01 0.51 -0.75 4.49 4.30 1jhlL1 SER 50 HB2 -0.00 -0.04 0.29 -0.04 3.95 4.16 1jhlL1 SER 50 HB3 0.15 0.00 0.06 -0.04 3.93 4.09 1jhlL1 GLY 51 H 0.01 0.18 0.15 -0.55 8.43 8.22 1jhlL1 GLY 51 HA2 0.38 -0.09 0.21 -0.51 4.01 4.00 1jhlL1 GLY 51 HA3 0.21 0.04 0.18 -0.51 4.01 3.93 1jhlL1 SER 52 H 0.02 0.31 0.54 -0.55 8.46 8.79 1jhlL1 SER 52 HA 0.03 0.15 0.87 -0.75 4.49 4.79 1jhlL1 SER 52 HB2 -0.01 -0.05 0.17 -0.04 3.95 4.02 1jhlL1 SER 52 HB3 0.01 -0.05 0.11 -0.04 3.93 3.96 1jhlL1 THR 53 H -0.21 0.61 0.22 -0.55 8.28 8.36 1jhlL1 THR 53 HA -0.15 -0.03 0.18 -0.75 4.39 3.63 1jhlL1 THR 53 HB -1.25 0.09 0.12 -0.04 4.32 3.25 1jhlL1 THR 53 HG23 -0.25 0.01 -0.02 -0.04 1.22 0.92 1jhlL1 LEU 54 H -0.07 0.07 0.21 -0.55 8.37 8.04 1jhlL1 LEU 54 HA 0.02 0.17 0.85 -0.75 4.35 4.64 1jhlL1 LEU 54 HB2 0.01 -0.03 0.16 -0.04 1.64 1.74 1jhlL1 LEU 54 HB3 0.03 -0.08 0.03 -0.04 1.64 1.58 1jhlL1 LEU 54 HG 0.05 0.13 0.13 -0.04 1.64 1.90 1jhlL1 LEU 54 HD13 0.06 -0.01 -0.02 -0.04 0.93 0.92 1jhlL1 LEU 54 HD23 0.06 -0.03 -0.04 -0.04 0.89 0.83 1jhlL1 GLN 55 H 0.10 0.62 0.30 -0.55 8.47 8.94 1jhlL1 GLN 55 HA 0.22 -0.02 0.57 -0.75 4.36 4.38 1jhlL1 GLN 55 HB2 0.15 -0.12 -0.24 -0.04 2.15 1.91 1jhlL1 GLN 55 HB3 0.06 0.15 0.05 -0.04 2.02 2.25 1jhlL1 GLN 55 HG2 0.03 0.14 0.03 -0.04 2.40 2.56 1jhlL1 GLN 55 HG3 0.03 0.16 -0.09 -0.04 2.39 2.45 1jhlL1 GLN 55 HE21 -0.05 -0.05 0.02 -0.04 6.97 6.84 1jhlL1 GLN 55 HE22 -0.01 0.01 0.03 -0.04 7.69 7.68 1jhlL1 SER 56 H 0.07 0.08 0.13 -0.55 8.46 8.20 1jhlL1 SER 56 HA 0.05 -0.02 0.59 -0.75 4.49 4.35 1jhlL1 SER 56 HB2 0.03 -0.00 0.12 -0.04 3.95 4.05 1jhlL1 SER 56 HB3 0.03 -0.01 0.11 -0.04 3.93 4.02 1jhlL1 GLY 57 H 0.03 0.14 0.19 -0.55 8.43 8.25 1jhlL1 GLY 57 HA2 0.03 -0.03 0.27 -0.51 4.01 3.77 1jhlL1 GLY 57 HA3 0.02 0.15 0.42 -0.51 4.01 4.09 1jhlL1 ILE 58 H 0.04 0.32 -0.10 -0.55 8.25 7.96 1jhlL1 ILE 58 HA 0.06 0.15 0.54 -0.75 4.18 4.18 1jhlL1 ILE 58 HB 0.03 0.18 0.07 -0.04 1.89 2.13 1jhlL1 ILE 58 HG12 -0.13 -0.06 -0.03 -0.04 1.49 1.23 1jhlL1 ILE 58 HG13 -0.01 -0.00 -0.16 -0.04 1.21 0.99 1jhlL1 ILE 58 HG23 0.04 -0.01 -0.13 -0.04 0.93 0.79 1jhlL1 ILE 58 HD13 -0.01 0.03 -0.11 -0.04 0.88 0.75 1jhlL1 PRO 59 HA 0.07 -0.01 0.52 -0.51 4.44 4.51 1jhlL1 PRO 59 HB2 0.10 -0.02 0.12 -0.04 2.28 2.44 1jhlL1 PRO 59 HB3 0.04 0.02 0.10 -0.04 2.02 2.15 1jhlL1 PRO 59 HG2 0.13 0.03 0.08 -0.04 2.03 2.23 1jhlL1 PRO 59 HG3 0.08 0.08 0.08 -0.04 2.03 2.23 1jhlL1 PRO 59 HD2 0.40 0.08 0.19 -0.04 3.68 4.30 1jhlL1 PRO 59 HD3 0.12 0.18 0.24 -0.04 3.65 4.15 1jhlL1 SER 60 H 0.04 0.15 0.25 -0.55 8.46 8.35 1jhlL1 SER 60 HA 0.05 0.16 0.37 -0.75 4.49 4.31 1jhlL1 SER 60 HB2 -0.01 -0.04 0.02 -0.04 3.95 3.88 1jhlL1 SER 60 HB3 -0.00 0.03 0.09 -0.04 3.93 4.00 1jhlL1 ARG 61 H -0.07 0.02 -0.64 -0.55 8.46 7.21 1jhlL1 ARG 61 HA -0.13 0.02 0.33 -0.75 4.34 3.80 1jhlL1 ARG 61 HB2 -0.27 -0.10 -0.02 -0.04 1.90 1.47 1jhlL1 ARG 61 HB3 -0.16 -0.05 -0.02 -0.04 1.80 1.52 1jhlL1 ARG 61 HG2 -0.25 -0.06 -0.10 -0.04 1.67 1.22 1jhlL1 ARG 61 HG3 -0.90 0.06 -0.21 -0.04 1.67 0.58 1jhlL1 ARG 61 HD2 -0.28 0.06 -0.23 -0.04 3.22 2.73 1jhlL1 ARG 61 HD3 -0.17 -0.07 -0.06 -0.04 3.22 2.88 1jhlL1 PHE 62 H 0.08 0.42 -0.34 -0.55 8.34 7.95 1jhlL1 PHE 62 HA -0.10 0.14 0.75 -0.75 4.62 4.65 1jhlL1 PHE 62 HB2 -0.02 0.12 0.04 -0.04 3.15 3.24 1jhlL1 PHE 62 HB3 -0.04 -0.07 -0.09 -0.04 3.06 2.82 1jhlL1 PHE 62 HD2 -0.04 0.13 0.01 -0.04 7.28 7.34 1jhlL1 PHE 62 HE2 0.05 -0.03 -0.05 -0.04 7.38 7.31 1jhlL1 PHE 62 HZ 0.06 -0.02 -0.05 -0.04 7.32 7.26 1jhlL1 SER 63 H -0.03 0.52 0.35 -0.55 8.46 8.76 1jhlL1 SER 63 HA 0.00 0.19 0.91 -0.75 4.49 4.84 1jhlL1 SER 63 HB2 -0.06 -0.09 -0.00 -0.04 3.95 3.75 1jhlL1 SER 63 HB3 -0.03 -0.03 -0.07 -0.04 3.93 3.75 1jhlL1 GLY 64 H -0.00 0.31 0.22 -0.55 8.43 8.41 1jhlL1 GLY 64 HA2 -0.03 0.30 1.13 -0.51 4.01 4.89 1jhlL1 GLY 64 HA3 0.07 0.14 0.36 -0.51 4.01 4.06 1jhlL1 SER 65 H 0.08 0.34 0.30 -0.55 8.46 8.64 1jhlL1 SER 65 HA 0.02 0.17 0.73 -0.75 4.49 4.66 1jhlL1 SER 65 HB2 -0.02 -0.03 0.02 -0.04 3.95 3.88 1jhlL1 SER 65 HB3 -0.01 0.08 -0.18 -0.04 3.93 3.77 1jhlL1 GLY 66 H -0.10 0.16 0.15 -0.55 8.43 8.10 1jhlL1 GLY 66 HA2 -0.34 0.02 0.47 -0.51 4.01 3.65 1jhlL1 GLY 66 HA3 -0.70 0.15 0.90 -0.51 4.01 3.84 1jhlL1 SER 67 H -0.72 0.13 0.15 -0.55 8.46 7.48 1jhlL1 SER 67 HA -0.20 0.20 0.82 -0.75 4.49 4.56 1jhlL1 SER 67 HB2 -0.17 0.00 -0.35 -0.04 3.95 3.39 1jhlL1 SER 67 HB3 -0.17 -0.07 0.09 -0.04 3.93 3.74 1jhlL1 GLY 68 H -0.23 0.01 0.15 -0.55 8.43 7.82 1jhlL1 GLY 68 HA2 0.06 0.13 1.08 -0.51 4.01 4.77 1jhlL1 GLY 68 HA3 -0.01 0.07 0.34 -0.51 4.01 3.90 1jhlL1 THR 69 H -0.03 -0.02 0.21 -0.55 8.28 7.89 1jhlL1 THR 69 HA 0.15 0.17 0.78 -0.75 4.39 4.74 1jhlL1 THR 69 HB 0.02 -0.00 0.10 -0.04 4.32 4.39 1jhlL1 THR 69 HG23 0.04 0.04 -0.06 -0.04 1.22 1.20 1jhlL1 ASP 70 H -0.05 -0.02 0.23 -0.55 8.40 8.00 1jhlL1 ASP 70 HA 0.15 0.48 1.23 -0.75 4.63 5.74 1jhlL1 ASP 70 HB2 0.04 0.02 0.07 -0.04 2.71 2.80 1jhlL1 ASP 70 HB3 -0.02 -0.11 0.16 -0.04 2.70 2.69 1jhlL1 PHE 71 H 0.31 0.59 0.42 -0.55 8.34 9.11 1jhlL1 PHE 71 HA 0.09 0.24 0.94 -0.75 4.62 5.13 1jhlL1 PHE 71 HB2 0.16 -0.06 -0.08 -0.04 3.15 3.13 1jhlL1 PHE 71 HB3 0.25 0.13 0.02 -0.04 3.06 3.42 1jhlL1 PHE 71 HD2 0.03 0.12 -0.46 -0.04 7.28 6.94 1jhlL1 PHE 71 HE2 -0.04 0.12 -0.47 -0.04 7.38 6.94 1jhlL1 PHE 71 HZ -0.06 -0.06 -0.47 -0.04 7.32 6.69 1jhlL1 THR 72 H 0.28 0.50 0.40 -0.55 8.28 8.91 1jhlL1 THR 72 HA 0.18 0.37 1.06 -0.75 4.39 5.24 1jhlL1 THR 72 HB 0.02 -0.10 -0.01 -0.04 4.32 4.19 1jhlL1 THR 72 HG23 -0.05 0.03 -0.14 -0.04 1.22 1.02 1jhlL1 LEU 73 H -0.31 0.60 0.37 -0.55 8.37 8.48 1jhlL1 LEU 73 HA -0.55 0.31 0.83 -0.75 4.35 4.18 1jhlL1 LEU 73 HB2 -2.51 -0.04 -0.06 -0.04 1.64 -1.01 1jhlL1 LEU 73 HB3 -0.81 -0.10 0.08 -0.04 1.64 0.77 1jhlL1 LEU 73 HG -0.34 0.05 -0.18 -0.04 1.64 1.14 1jhlL1 LEU 73 HD13 -0.45 0.01 -0.14 -0.04 0.93 0.32 1jhlL1 LEU 73 HD23 -0.51 -0.02 -0.14 -0.04 0.89 0.18 1jhlL1 THR 74 H -0.21 0.80 0.33 -0.55 8.28 8.66 1jhlL1 THR 74 HA -0.16 0.22 0.77 -0.75 4.39 4.46 1jhlL1 THR 74 HB -0.10 0.00 0.14 -0.04 4.32 4.31 1jhlL1 THR 74 HG23 -0.10 0.01 -0.13 -0.04 1.22 0.96 1jhlL1 ILE 75 H -0.19 0.44 0.07 -0.55 8.25 8.01 1jhlL1 ILE 75 HA -0.34 0.34 0.99 -0.75 4.18 4.42 1jhlL1 ILE 75 HB -0.28 -0.10 0.06 -0.04 1.89 1.53 1jhlL1 ILE 75 HG12 0.02 0.06 -0.20 -0.04 1.49 1.32 1jhlL1 ILE 75 HG13 -0.25 -0.14 -0.50 -0.04 1.21 0.27 1jhlL1 ILE 75 HG23 -0.52 0.08 -0.10 -0.04 0.93 0.35 1jhlL1 ILE 75 HD13 -0.49 0.00 -0.14 -0.04 0.88 0.22 1jhlL1 SER 76 H -0.24 0.35 0.10 -0.55 8.46 8.13 1jhlL1 SER 76 HA -0.13 0.06 0.78 -0.75 4.49 4.44 1jhlL1 SER 76 HB2 -0.10 -0.12 0.15 -0.04 3.95 3.85 1jhlL1 SER 76 HB3 -0.11 0.02 0.08 -0.04 3.93 3.88 1jhlL1 SER 77 H -0.10 0.11 -0.02 -0.55 8.46 7.91 1jhlL1 SER 77 HA -0.08 -0.05 0.20 -0.75 4.49 3.80 1jhlL1 SER 77 HB2 -0.07 0.01 0.08 -0.04 3.95 3.93 1jhlL1 SER 77 HB3 -0.10 -0.03 -0.02 -0.04 3.93 3.74 1jhlL1 LEU 78 H -0.10 0.37 -0.16 -0.55 8.37 7.93 1jhlL1 LEU 78 HA -0.26 0.04 0.42 -0.75 4.35 3.79 1jhlL1 LEU 78 HB2 -0.01 -0.10 0.14 -0.04 1.64 1.62 1jhlL1 LEU 78 HB3 -0.16 0.03 -0.13 -0.04 1.64 1.34 1jhlL1 LEU 78 HG -0.16 0.32 -0.10 -0.04 1.64 1.67 1jhlL1 LEU 78 HD13 -0.06 -0.04 -0.25 -0.04 0.93 0.54 1jhlL1 LEU 78 HD23 -0.43 0.01 -0.11 -0.04 0.89 0.32 1jhlL1 GLU 79 H -0.18 0.20 0.31 -0.55 8.60 8.38 1jhlL1 GLU 79 HA 0.02 0.16 0.69 -0.75 4.29 4.40 1jhlL1 GLU 79 HB2 -0.01 -0.23 0.00 -0.04 2.09 1.81 1jhlL1 GLU 79 HB3 0.03 0.02 0.08 -0.04 1.99 2.07 1jhlL1 GLU 79 HG2 -0.08 0.22 0.14 -0.04 2.34 2.58 1jhlL1 GLU 79 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.31 1jhlL1 PRO 80 HA 0.55 0.11 0.17 -0.51 4.44 4.76 1jhlL1 PRO 80 HB2 0.10 0.06 0.07 -0.04 2.28 2.47 1jhlL1 PRO 80 HB3 0.11 0.05 0.09 -0.04 2.02 2.23 1jhlL1 PRO 80 HG2 0.08 0.04 0.05 -0.04 2.03 2.16 1jhlL1 PRO 80 HG3 0.06 0.06 0.07 -0.04 2.03 2.19 1jhlL1 PRO 80 HD2 0.06 0.09 0.21 -0.04 3.68 4.01 1jhlL1 PRO 80 HD3 0.09 0.18 0.16 -0.04 3.65 4.04 1jhlL1 GLU 81 H 0.11 -0.00 -0.53 -0.55 8.60 7.63 1jhlL1 GLU 81 HA 0.16 0.28 0.73 -0.75 4.29 4.70 1jhlL1 GLU 81 HB2 0.07 0.01 -0.04 -0.04 2.09 2.09 1jhlL1 GLU 81 HB3 0.07 0.05 0.11 -0.04 1.99 2.18 1jhlL1 GLU 81 HG2 0.05 0.04 -0.02 -0.04 2.34 2.37 1jhlL1 GLU 81 HG3 0.08 -0.05 -0.14 -0.04 2.34 2.18 1jhlL1 ASP 82 H -0.02 0.32 -0.21 -0.55 8.40 7.95 1jhlL1 ASP 82 HA 0.12 0.16 0.56 -0.75 4.63 4.71 1jhlL1 ASP 82 HB2 0.27 0.02 0.05 -0.04 2.71 3.01 1jhlL1 ASP 82 HB3 0.06 -0.08 -0.01 -0.04 2.70 2.64 1jhlL1 PHE 83 H 0.22 0.48 -0.79 -0.55 8.34 7.71 1jhlL1 PHE 83 HA 0.13 0.04 0.61 -0.75 4.62 4.64 1jhlL1 PHE 83 HB2 0.05 0.12 -0.05 -0.04 3.15 3.23 1jhlL1 PHE 83 HB3 0.04 -0.05 0.05 -0.04 3.06 3.06 1jhlL1 PHE 83 HD2 0.02 0.06 -0.41 -0.04 7.28 6.90 1jhlL1 PHE 83 HE2 -0.01 -0.09 -0.39 -0.04 7.38 6.85 1jhlL1 PHE 83 HZ -0.01 -0.09 -0.50 -0.04 7.32 6.68 1jhlL1 ALA 84 H 0.34 0.23 0.19 -0.55 8.40 8.62 1jhlL1 ALA 84 HA 0.06 0.13 0.74 -0.75 4.34 4.51 1jhlL1 ALA 84 HB3 -0.12 0.02 -0.36 -0.04 1.41 0.91 1jhlL1 MET 85 H -0.05 0.64 0.34 -0.55 8.47 8.85 1jhlL1 MET 85 HA 0.12 0.35 1.02 -0.75 4.52 5.26 1jhlL1 MET 85 HB2 -0.00 0.09 0.25 -0.04 2.15 2.45 1jhlL1 MET 85 HB3 0.03 -0.05 -0.03 -0.04 2.03 1.93 1jhlL1 MET 85 HG2 0.04 -0.03 0.05 -0.04 2.63 2.65 1jhlL1 MET 85 HG3 0.03 -0.03 0.02 -0.04 2.56 2.54 1jhlL1 MET 85 HE3 0.06 0.02 0.03 -0.04 2.10 2.17 1jhlL1 TYR 86 H 0.31 0.38 0.36 -0.55 8.29 8.78 1jhlL1 TYR 86 HA 0.18 0.52 1.09 -0.75 4.56 5.59 1jhlL1 TYR 86 HB2 0.16 -0.07 0.06 -0.04 3.06 3.17 1jhlL1 TYR 86 HB3 0.25 -0.03 0.02 -0.04 2.98 3.18 1jhlL1 TYR 86 HD2 0.05 0.01 -0.26 -0.04 7.15 6.91 1jhlL1 TYR 86 HE2 0.09 -0.05 -0.15 -0.04 6.85 6.70 1jhlL1 ILE 87 H 0.34 0.42 0.27 -0.55 8.25 8.73 1jhlL1 ILE 87 HA 0.19 0.04 0.82 -0.75 4.18 4.47 1jhlL1 ILE 87 HB 0.38 -0.04 -0.03 -0.04 1.89 2.16 1jhlL1 ILE 87 HG12 0.11 0.09 -0.25 -0.04 1.49 1.40 1jhlL1 ILE 87 HG13 0.14 -0.12 -0.70 -0.04 1.21 0.50 1jhlL1 ILE 87 HG23 0.25 0.07 -0.12 -0.04 0.93 1.08 1jhlL1 ILE 87 HD13 0.02 0.00 -0.18 -0.04 0.88 0.68 1jhlL1 CYS 88 H -0.15 0.01 0.11 -0.55 8.50 7.93 1jhlL1 CYS 88 HA -0.87 0.38 0.97 -0.75 4.58 4.30 1jhlL1 CYS 88 HB2 -1.05 0.01 0.01 -0.04 2.97 1.90 1jhlL1 CYS 88 HB3 -2.39 0.03 -0.04 -0.04 2.97 0.53 1jhlL1 GLN 89 H -0.56 0.32 0.24 -0.55 8.47 7.93 1jhlL1 GLN 89 HA -0.32 0.26 0.84 -0.75 4.36 4.38 1jhlL1 GLN 89 HB2 -0.03 0.00 -0.29 -0.04 2.15 1.79 1jhlL1 GLN 89 HB3 -0.18 -0.08 -0.06 -0.04 2.02 1.65 1jhlL1 GLN 89 HG2 -0.62 0.26 -0.08 -0.04 2.40 1.91 1jhlL1 GLN 89 HG3 -1.96 -0.07 -0.24 -0.04 2.39 0.09 1jhlL1 GLN 89 HE21 -0.79 -0.09 -0.13 -0.04 6.97 5.91 1jhlL1 GLN 89 HE22 -0.43 0.31 -0.04 -0.04 7.69 7.49 1jhlL1 GLN 90 H -0.27 0.57 0.30 -0.55 8.47 8.52 1jhlL1 GLN 90 HA -0.39 0.21 0.90 -0.75 4.36 4.33 1jhlL1 GLN 90 HB2 -0.16 -0.02 0.17 -0.04 2.15 2.10 1jhlL1 GLN 90 HB3 -0.19 -0.03 0.09 -0.04 2.02 1.85 1jhlL1 GLN 90 HG2 -0.03 -0.03 0.05 -0.04 2.40 2.35 1jhlL1 GLN 90 HG3 -0.02 -0.11 0.25 -0.04 2.39 2.47 1jhlL1 GLN 90 HE21 0.20 0.56 0.02 -0.04 6.97 7.70 1jhlL1 GLN 90 HE22 0.11 -0.05 0.12 -0.04 7.69 7.83 1jhlL1 HIS 91 H -0.50 0.69 0.33 -0.55 8.41 8.38 1jhlL1 HIS 91 HA -0.98 0.17 0.71 -0.75 4.63 3.78 1jhlL1 HIS 91 HB2 -1.05 -0.02 0.12 -0.04 3.26 2.27 1jhlL1 HIS 91 HB3 -0.73 0.03 -0.19 -0.04 3.20 2.27 1jhlL1 HIS 91 HD2 -0.27 0.04 -0.27 -0.04 6.97 6.42 1jhlL1 HIS 91 HE1 -0.03 0.02 -0.05 -0.04 7.75 7.65 1jhlL1 ASN 92 H -0.00 0.10 0.07 -0.55 8.53 8.15 1jhlL1 ASN 92 HA 0.04 0.11 0.52 -0.75 4.76 4.68 1jhlL1 ASN 92 HB2 -0.08 0.00 0.14 -0.04 2.88 2.91 1jhlL1 ASN 92 HB3 0.02 0.04 0.02 -0.04 2.79 2.83 1jhlL1 ASN 92 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.97 1jhlL1 ASN 92 HD22 0.02 0.06 -0.04 -0.04 7.74 7.74 1jhlL1 GLU 93 H 0.35 0.26 0.01 -0.55 8.60 8.67 1jhlL1 GLU 93 HA -0.00 0.06 0.35 -0.75 4.29 3.94 1jhlL1 GLU 93 HB2 0.01 -0.00 0.09 -0.04 2.09 2.14 1jhlL1 GLU 93 HB3 0.03 0.14 -0.04 -0.04 1.99 2.08 1jhlL1 GLU 93 HG2 0.08 -0.17 -0.16 -0.04 2.34 2.05 1jhlL1 GLU 93 HG3 0.05 0.20 -0.22 -0.04 2.34 2.34 1jhlL1 TYR 94 H -0.20 0.10 0.06 -0.55 8.29 7.69 1jhlL1 TYR 94 HA -0.51 -0.04 0.28 -0.75 4.56 3.54 1jhlL1 TYR 94 HB2 -0.21 0.01 0.09 -0.04 3.06 2.91 1jhlL1 TYR 94 HB3 -0.27 0.05 0.01 -0.04 2.98 2.74 1jhlL1 TYR 94 HD2 -0.95 -0.02 -0.04 -0.04 7.15 6.10 1jhlL1 TYR 94 HE2 -0.64 0.01 -0.03 -0.04 6.85 6.15 1jhlL1 PRO 95 HA -0.16 -0.05 0.40 -0.51 4.44 4.12 1jhlL1 PRO 95 HB2 0.02 0.17 -0.03 -0.04 2.28 2.40 1jhlL1 PRO 95 HB3 -0.08 -0.02 0.11 -0.04 2.02 1.99 1jhlL1 PRO 95 HG2 0.03 0.03 0.07 -0.04 2.03 2.12 1jhlL1 PRO 95 HG3 -0.00 0.02 0.07 -0.04 2.03 2.08 1jhlL1 PRO 95 HD2 0.01 0.18 0.51 -0.04 3.68 4.34 1jhlL1 PRO 95 HD3 -0.03 0.03 -0.11 -0.04 3.65 3.50 1jhlL1 TRP 96 H -0.08 0.05 0.11 -0.55 7.97 7.50 1jhlL1 TRP 96 HA -0.04 0.21 0.69 -0.75 4.62 4.72 1jhlL1 TRP 96 HB2 0.04 -0.06 0.15 -0.04 3.23 3.31 1jhlL1 TRP 96 HB3 -0.15 0.07 0.05 -0.04 3.23 3.15 1jhlL1 TRP 96 HD1 0.08 -0.01 0.00 -0.04 7.22 7.25 1jhlL1 TRP 96 HE1 0.14 -0.01 -0.03 -0.04 10.20 10.26 1jhlL1 TRP 96 HE3 0.01 0.23 -0.21 -0.04 7.59 7.58 1jhlL1 TRP 96 HZ2 -0.02 -0.01 -0.07 -0.04 7.44 7.30 1jhlL1 TRP 96 HZ3 -0.10 -0.14 -0.70 -0.04 7.13 6.15 1jhlL1 TRP 96 HH2 -0.23 0.05 -0.23 -0.04 7.19 6.73 1jhlL1 THR 97 H 0.05 0.21 0.30 -0.55 8.28 8.29 1jhlL1 THR 97 HA 0.12 0.17 0.85 -0.75 4.39 4.78 1jhlL1 THR 97 HB 0.04 0.05 0.05 -0.04 4.32 4.42 1jhlL1 THR 97 HG23 0.09 0.02 -0.05 -0.04 1.22 1.24 1jhlL1 PHE 98 H 0.28 0.21 0.20 -0.55 8.34 8.48 1jhlL1 PHE 98 HA -0.02 0.22 0.94 -0.75 4.62 5.00 1jhlL1 PHE 98 HB2 0.03 0.03 0.08 -0.04 3.15 3.25 1jhlL1 PHE 98 HB3 0.03 0.03 0.08 -0.04 3.06 3.16 1jhlL1 PHE 98 HD2 0.09 0.02 -0.10 -0.04 7.28 7.25 1jhlL1 PHE 98 HE2 0.02 0.01 -0.14 -0.04 7.38 7.23 1jhlL1 PHE 98 HZ 0.02 -0.02 -0.11 -0.04 7.32 7.17 1jhlL1 GLY 99 H 0.09 0.35 0.20 -0.55 8.43 8.52 1jhlL1 GLY 99 HA2 0.03 0.25 0.61 -0.51 4.01 4.40 1jhlL1 GLY 99 HA3 0.02 -0.18 0.32 -0.51 4.01 3.66 1jhlL1 GLY 100 H 0.07 0.01 0.17 -0.55 8.43 8.13 1jhlL1 GLY 100 HA2 0.06 0.18 0.65 -0.51 4.01 4.39 1jhlL1 GLY 100 HA3 0.07 0.02 0.38 -0.51 4.01 3.97 1jhlL1 GLY 101 H 0.12 -0.11 -0.03 -0.55 8.43 7.86 1jhlL1 GLY 101 HA2 0.16 0.31 0.51 -0.51 4.01 4.48 1jhlL1 GLY 101 HA3 0.10 0.19 0.92 -0.51 4.01 4.71 1jhlL1 THR 102 H 0.22 0.27 0.32 -0.55 8.28 8.54 1jhlL1 THR 102 HA 0.12 0.30 0.71 -0.75 4.39 4.76 1jhlL1 THR 102 HB 0.18 -0.14 0.09 -0.04 4.32 4.40 1jhlL1 THR 102 HG23 0.04 0.02 -0.30 -0.04 1.22 0.94 1jhlL1 LYS 103 H 0.03 0.69 0.28 -0.55 8.42 8.86 1jhlL1 LYS 103 HA 0.04 0.09 0.81 -0.75 4.32 4.51 1jhlL1 LYS 103 HB2 -0.27 -0.04 0.19 -0.04 1.87 1.71 1jhlL1 LYS 103 HB3 -0.14 -0.00 -0.01 -0.04 1.79 1.60 1jhlL1 LYS 103 HG2 0.05 -0.01 0.01 -0.04 1.46 1.47 1jhlL1 LYS 103 HG3 0.06 -0.00 -0.04 -0.04 1.46 1.43 1jhlL1 LYS 103 HD2 0.15 0.08 -0.02 -0.04 1.69 1.86 1jhlL1 LYS 103 HD3 0.25 -0.05 -0.00 -0.04 1.68 1.84 1jhlL1 LYS 103 HE2 0.08 -0.01 -0.01 -0.04 2.99 3.01 1jhlL1 LYS 103 HE3 0.09 0.05 -0.02 -0.04 2.99 3.06 1jhlL1 LEU 104 H 0.11 0.85 0.23 -0.55 8.37 9.01 1jhlL1 LEU 104 HA -0.04 0.30 0.94 -0.75 4.35 4.79 1jhlL1 LEU 104 HB2 0.13 -0.01 -0.05 -0.04 1.64 1.67 1jhlL1 LEU 104 HB3 0.29 -0.21 0.22 -0.04 1.64 1.89 1jhlL1 LEU 104 HG 0.16 0.05 -0.18 -0.04 1.64 1.63 1jhlL1 LEU 104 HD13 -0.15 -0.02 -0.13 -0.04 0.93 0.58 1jhlL1 LEU 104 HD23 -0.13 -0.02 -0.07 -0.04 0.89 0.62 1jhlL1 GLU 105 H -0.13 0.47 0.21 -0.55 8.60 8.59 1jhlL1 GLU 105 HA -0.04 0.11 0.76 -0.75 4.29 4.37 1jhlL1 GLU 105 HB2 -0.19 -0.02 -0.02 -0.04 2.09 1.82 1jhlL1 GLU 105 HB3 -0.03 -0.07 0.11 -0.04 1.99 1.97 1jhlL1 GLU 105 HG2 -0.07 0.13 0.04 -0.04 2.34 2.40 1jhlL1 GLU 105 HG3 0.02 -0.03 -0.00 -0.04 2.34 2.29 1jhlL1 ILE 106 H -0.40 0.15 0.13 -0.55 8.25 7.58 1jhlL1 ILE 106 HA -1.39 0.13 0.71 -0.75 4.18 2.87 1jhlL1 ILE 106 HB -1.34 0.07 0.11 -0.04 1.89 0.69 1jhlL1 ILE 106 HG12 -0.25 0.01 -0.13 -0.04 1.49 1.07 1jhlL1 ILE 106 HG13 -0.47 0.01 0.13 -0.04 1.21 0.84 1jhlL1 ILE 106 HG23 -0.22 -0.01 0.06 -0.04 0.93 0.71 1jhlL1 ILE 106 HD13 -0.08 -0.02 0.01 -0.04 0.88 0.75 1jhlL1 LYS 107 H -0.23 0.53 0.34 -0.55 8.42 8.51 1jhlL1 LYS 107 HA -0.07 0.03 0.70 -0.75 4.32 4.22 1jhlL1 LYS 107 HB2 -0.02 -0.08 -0.06 -0.04 1.87 1.67 1jhlL1 LYS 107 HB3 -0.03 0.14 -0.17 -0.04 1.79 1.69 1jhlL1 LYS 107 HG2 -0.01 -0.01 -0.21 -0.04 1.46 1.19 1jhlL1 LYS 107 HG3 -0.01 -0.00 -0.12 -0.04 1.46 1.28 1jhlL1 LYS 107 HD2 0.01 0.01 -0.07 -0.04 1.69 1.60 1jhlL1 LYS 107 HD3 0.02 -0.03 -0.14 -0.04 1.68 1.48 1jhlL1 LYS 107 HE2 0.01 0.02 -0.11 -0.04 2.99 2.87 1jhlL1 LYS 107 HE3 0.02 0.00 -0.09 -0.04 2.99 2.88 1jhlL1 ARG 108 H -0.03 0.08 0.05 -0.55 8.46 8.01 1jhlL1 ARG 108 HA -0.02 0.13 0.22 -0.75 4.34 3.92 1jhlL1 ARG 108 HB2 -0.04 0.09 -0.19 -0.04 1.90 1.72 1jhlL1 ARG 108 HB3 -0.02 0.00 0.02 -0.04 1.80 1.76 1jhlL1 ARG 108 HG2 -0.02 0.00 0.07 -0.04 1.67 1.69 1jhlL1 ARG 108 HG3 -0.02 0.03 0.02 -0.04 1.67 1.65 1jhlL1 ARG 108 HD2 -0.01 -0.00 0.01 -0.04 3.22 3.18 1jhlL1 ARG 108 HD3 -0.01 0.00 0.01 -0.04 3.22 3.18