============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 18 rings ring int. center anis. iso. TYR 9 0.840 -11.669 -0.972-106.841 -99.200 -91.000 HIS 12 0.900 -16.145 8.622-112.053 -99.200 -91.000 TYR 25 0.840 -11.084 -3.099-100.331 -99.200 -91.000 PHE 29 1.000 -3.487 -5.270 -94.397 -99.200 -91.000 HIS 30 0.900 -2.777 -10.309 -87.426 -99.200 -91.000 HIS 33 0.900 5.053 -1.902 -90.574 -99.200 -91.000 PHE 54 1.000 -11.241 -4.805 -86.363 -99.200 -91.000 TRP 58 1.040 -12.185 -11.302 -85.077 -99.200 -91.000 TRP6 58 1.020 -12.491 -9.455 -83.634 -99.200 -91.000 PHE 60 1.000 -6.020 -5.324 -88.660 -99.200 -91.000 TYR 61 0.840 -12.128 -2.978 -94.214 -99.200 -91.000 HIS 65 0.900 -8.543 8.286-102.738 -99.200 -91.000 PHE 68 1.000 -6.197 6.027-113.521 -99.200 -91.000 TYR 76 0.840 -1.540 5.223-114.499 -99.200 -91.000 HIS 82 0.900 1.532 -8.012 -94.117 -99.200 -91.000 TYR 92 0.840 2.837 -3.728-113.761 -99.200 -91.000 TRP 93 1.040 -6.686 -0.166-113.932 -99.200 -91.000 TRP6 93 1.020 -6.832 1.426-115.675 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3he7B1 GLN 2 HA 0.23 0.21 0.31 -0.75 4.36 4.36 3he7B1 GLN 2 HB2 0.08 -0.05 0.08 -0.04 2.15 2.22 3he7B1 GLN 2 HB3 0.11 -0.03 -0.06 -0.04 2.02 2.00 3he7B1 GLN 2 HG2 0.09 0.04 0.07 -0.04 2.40 2.56 3he7B1 GLN 2 HG3 0.06 -0.05 0.03 -0.04 2.39 2.39 3he7B1 GLN 2 HE21 -0.02 0.15 -0.13 -0.04 6.97 6.94 3he7B1 GLN 2 HE22 -0.03 -0.07 -0.06 -0.04 7.69 7.49 3he7B1 LYS 3 H 0.28 0.50 0.30 -0.55 8.42 8.95 3he7B1 LYS 3 HA 0.11 0.12 0.98 -0.75 4.32 4.78 3he7B1 LYS 3 HB2 0.19 -0.15 0.05 -0.04 1.87 1.92 3he7B1 LYS 3 HB3 0.12 0.33 0.08 -0.04 1.79 2.27 3he7B1 LYS 3 HG2 0.07 -0.00 0.03 -0.04 1.46 1.51 3he7B1 LYS 3 HG3 0.07 0.00 -0.21 -0.04 1.46 1.29 3he7B1 LYS 3 HD2 0.08 -0.05 -0.17 -0.04 1.69 1.51 3he7B1 LYS 3 HD3 0.06 0.01 -0.03 -0.04 1.68 1.67 3he7B1 LYS 3 HE2 0.02 -0.03 -0.04 -0.04 2.99 2.91 3he7B1 LYS 3 HE3 -0.02 0.01 -0.08 -0.04 2.99 2.86 3he7B1 THR 4 H 0.08 0.11 0.12 -0.55 8.28 8.05 3he7B1 THR 4 HA 0.06 0.02 0.44 -0.75 4.39 4.16 3he7B1 THR 4 HB 0.05 -0.00 -0.00 -0.04 4.32 4.32 3he7B1 THR 4 HG23 0.04 0.01 -0.04 -0.04 1.22 1.19 3he7B1 PRO 5 HA 0.09 0.26 0.40 -0.51 4.44 4.67 3he7B1 PRO 5 HB2 -0.11 -0.04 -0.15 -0.04 2.28 1.94 3he7B1 PRO 5 HB3 -0.26 0.02 -0.03 -0.04 2.02 1.71 3he7B1 PRO 5 HG2 -0.19 -0.02 -0.07 -0.04 2.03 1.72 3he7B1 PRO 5 HG3 -0.59 0.05 -0.01 -0.04 2.03 1.44 3he7B1 PRO 5 HD2 -0.03 0.06 0.12 -0.04 3.68 3.79 3he7B1 PRO 5 HD3 -0.13 0.11 0.20 -0.04 3.65 3.79 3he7B1 GLN 6 H 0.07 0.51 0.20 -0.55 8.47 8.70 3he7B1 GLN 6 HA 0.03 0.12 0.77 -0.75 4.36 4.53 3he7B1 GLN 6 HB2 0.03 -0.11 0.04 -0.04 2.15 2.07 3he7B1 GLN 6 HB3 0.04 0.02 -0.05 -0.04 2.02 1.98 3he7B1 GLN 6 HG2 0.04 0.12 -0.11 -0.04 2.40 2.41 3he7B1 GLN 6 HG3 0.04 -0.05 -0.07 -0.04 2.39 2.27 3he7B1 GLN 6 HE21 0.03 -0.03 -0.01 -0.04 6.97 6.92 3he7B1 GLN 6 HE22 0.04 0.07 -0.07 -0.04 7.69 7.69 3he7B1 ILE 7 H 0.03 0.22 0.09 -0.55 8.25 8.04 3he7B1 ILE 7 HA 0.03 0.25 0.92 -0.75 4.18 4.62 3he7B1 ILE 7 HB 0.03 -0.01 0.00 -0.04 1.89 1.87 3he7B1 ILE 7 HG12 -0.04 0.00 -0.23 -0.04 1.49 1.18 3he7B1 ILE 7 HG13 -0.02 -0.06 -0.69 -0.04 1.21 0.39 3he7B1 ILE 7 HG23 0.02 -0.01 -0.22 -0.04 0.93 0.69 3he7B1 ILE 7 HD13 -0.02 0.01 -0.17 -0.04 0.88 0.66 3he7B1 GLN 8 H 0.13 0.48 0.16 -0.55 8.47 8.70 3he7B1 GLN 8 HA 0.16 0.13 0.88 -0.75 4.36 4.77 3he7B1 GLN 8 HB2 0.30 0.04 0.09 -0.04 2.15 2.54 3he7B1 GLN 8 HB3 0.25 0.01 -0.06 -0.04 2.02 2.18 3he7B1 GLN 8 HG2 0.10 0.03 -0.01 -0.04 2.40 2.49 3he7B1 GLN 8 HG3 0.11 -0.02 -0.49 -0.04 2.39 1.94 3he7B1 GLN 8 HE21 0.04 -0.02 -0.06 -0.04 6.97 6.89 3he7B1 GLN 8 HE22 0.05 0.02 -0.04 -0.04 7.69 7.68 3he7B1 VAL 9 H 0.22 0.22 0.13 -0.55 8.24 8.25 3he7B1 VAL 9 HA 0.05 0.47 1.15 -0.75 4.13 5.06 3he7B1 VAL 9 HB 0.27 -0.04 0.01 -0.04 2.12 2.31 3he7B1 VAL 9 HG13 -0.05 -0.01 -0.17 -0.04 0.97 0.70 3he7B1 VAL 9 HG23 0.08 0.01 -0.20 -0.04 0.95 0.80 3he7B1 TYR 10 H -0.29 0.65 0.34 -0.55 8.29 8.44 3he7B1 TYR 10 HA 0.34 0.05 0.75 -0.75 4.56 4.93 3he7B1 TYR 10 HB2 0.10 0.11 -0.00 -0.04 3.06 3.22 3he7B1 TYR 10 HB3 0.12 0.05 -0.22 -0.04 2.98 2.89 3he7B1 TYR 10 HD2 0.03 0.04 -0.38 -0.04 7.15 6.79 3he7B1 TYR 10 HE2 -0.00 0.00 -0.10 -0.04 6.85 6.71 3he7B1 SER 11 H 0.37 0.13 0.14 -0.55 8.46 8.55 3he7B1 SER 11 HA -0.24 0.08 0.80 -0.75 4.49 4.38 3he7B1 SER 11 HB2 0.12 -0.02 0.14 -0.04 3.95 4.15 3he7B1 SER 11 HB3 -0.00 -0.10 0.09 -0.04 3.93 3.88 3he7B1 ARG 12 H -0.04 0.51 0.39 -0.55 8.46 8.77 3he7B1 ARG 12 HA -0.09 0.09 0.48 -0.75 4.34 4.06 3he7B1 ARG 12 HB2 -0.10 0.07 0.25 -0.04 1.90 2.08 3he7B1 ARG 12 HB3 -0.33 -0.02 0.05 -0.04 1.80 1.45 3he7B1 ARG 12 HG2 -0.15 0.03 0.02 -0.04 1.67 1.52 3he7B1 ARG 12 HG3 -0.15 -0.03 -0.02 -0.04 1.67 1.43 3he7B1 ARG 12 HD2 -0.16 -0.01 -0.03 -0.04 3.22 2.98 3he7B1 ARG 12 HD3 -0.24 -0.02 -0.04 -0.04 3.22 2.87 3he7B1 HIS 13 H 0.08 0.02 0.08 -0.55 8.41 8.06 3he7B1 HIS 13 HA 0.04 0.22 0.84 -0.75 4.63 4.98 3he7B1 HIS 13 HB2 0.02 -0.02 0.02 -0.04 3.26 3.24 3he7B1 HIS 13 HB3 0.02 0.09 0.07 -0.04 3.20 3.34 3he7B1 HIS 13 HD2 0.00 -0.12 0.02 -0.04 6.97 6.83 3he7B1 HIS 13 HE1 -0.00 -0.01 -0.03 -0.04 7.75 7.66 3he7B1 PRO 14 HA 0.13 0.09 0.43 -0.51 4.44 4.57 3he7B1 PRO 14 HB2 0.07 0.01 -0.00 -0.04 2.28 2.32 3he7B1 PRO 14 HB3 0.07 0.04 0.06 -0.04 2.02 2.16 3he7B1 PRO 14 HG2 0.07 0.01 0.07 -0.04 2.03 2.14 3he7B1 PRO 14 HG3 0.08 0.05 0.08 -0.04 2.03 2.19 3he7B1 PRO 14 HD2 0.18 0.07 0.19 -0.04 3.68 4.08 3he7B1 PRO 14 HD3 0.12 0.16 0.16 -0.04 3.65 4.06 3he7B1 PRO 15 HA 0.16 0.04 0.44 -0.51 4.44 4.58 3he7B1 PRO 15 HB2 0.18 -0.01 0.05 -0.04 2.28 2.45 3he7B1 PRO 15 HB3 0.50 -0.03 0.06 -0.04 2.02 2.50 3he7B1 PRO 15 HG2 0.23 0.01 0.10 -0.04 2.03 2.34 3he7B1 PRO 15 HG3 0.60 0.01 0.11 -0.04 2.03 2.71 3he7B1 PRO 15 HD2 0.14 0.08 0.20 -0.04 3.68 4.06 3he7B1 PRO 15 HD3 0.21 0.16 0.22 -0.04 3.65 4.19 3he7B1 GLU 16 H 0.03 0.25 0.08 -0.55 8.60 8.41 3he7B1 GLU 16 HA 0.04 0.09 0.67 -0.75 4.29 4.34 3he7B1 GLU 16 HB2 -0.00 0.04 0.11 -0.04 2.09 2.19 3he7B1 GLU 16 HB3 0.00 0.00 -0.01 -0.04 1.99 1.95 3he7B1 GLU 16 HG2 0.02 0.01 0.00 -0.04 2.34 2.33 3he7B1 GLU 16 HG3 0.03 0.12 -0.38 -0.04 2.34 2.06 3he7B1 ASN 17 H 0.04 0.11 -0.04 -0.55 8.53 8.09 3he7B1 ASN 17 HA 0.03 0.19 0.21 -0.75 4.76 4.44 3he7B1 ASN 17 HB2 0.03 0.01 0.09 -0.04 2.88 2.96 3he7B1 ASN 17 HB3 0.03 -0.03 -0.00 -0.04 2.79 2.75 3he7B1 ASN 17 HD21 0.04 0.03 -0.10 -0.04 7.03 6.96 3he7B1 ASN 17 HD22 0.03 0.02 -0.02 -0.04 7.74 7.73 3he7B1 GLY 18 H -0.01 0.52 0.22 -0.55 8.43 8.61 3he7B1 GLY 18 HA2 -0.01 -0.06 0.37 -0.51 4.01 3.81 3he7B1 GLY 18 HA3 -0.01 0.11 0.75 -0.51 4.01 4.35 3he7B1 LYS 19 H -0.04 0.67 -0.13 -0.55 8.42 8.37 3he7B1 LYS 19 HA -0.05 0.11 0.79 -0.75 4.32 4.42 3he7B1 LYS 19 HB2 -0.03 -0.07 0.03 -0.04 1.87 1.76 3he7B1 LYS 19 HB3 -0.04 0.04 0.16 -0.04 1.79 1.90 3he7B1 LYS 19 HG2 -0.07 0.23 -0.14 -0.04 1.46 1.43 3he7B1 LYS 19 HG3 -0.05 -0.04 0.07 -0.04 1.46 1.39 3he7B1 LYS 19 HD2 -0.04 -0.06 -0.00 -0.04 1.69 1.56 3he7B1 LYS 19 HD3 -0.04 0.00 -0.01 -0.04 1.68 1.59 3he7B1 LYS 19 HE2 -0.11 0.05 0.00 -0.04 2.99 2.89 3he7B1 LYS 19 HE3 -0.07 -0.03 0.01 -0.04 2.99 2.86 3he7B1 PRO 20 HA -0.16 0.09 0.56 -0.51 4.44 4.43 3he7B1 PRO 20 HB2 -0.04 0.01 -0.03 -0.04 2.28 2.18 3he7B1 PRO 20 HB3 -0.04 -0.00 0.07 -0.04 2.02 2.00 3he7B1 PRO 20 HG2 -0.05 0.00 0.10 -0.04 2.03 2.04 3he7B1 PRO 20 HG3 -0.03 0.02 0.09 -0.04 2.03 2.06 3he7B1 PRO 20 HD2 -0.05 0.05 0.29 -0.04 3.68 3.93 3he7B1 PRO 20 HD3 -0.04 0.19 0.23 -0.04 3.65 3.99 3he7B1 ASN 21 H -0.18 0.72 0.47 -0.55 8.53 9.00 3he7B1 ASN 21 HA 0.05 0.10 0.69 -0.75 4.76 4.84 3he7B1 ASN 21 HB2 -0.21 0.15 -0.19 -0.04 2.88 2.58 3he7B1 ASN 21 HB3 -0.32 -0.06 -0.04 -0.04 2.79 2.32 3he7B1 ASN 21 HD21 0.20 -0.07 0.01 -0.04 7.03 7.12 3he7B1 ASN 21 HD22 0.06 0.14 -0.12 -0.04 7.74 7.78 3he7B1 ILE 22 H 0.15 0.12 0.25 -0.55 8.25 8.21 3he7B1 ILE 22 HA 0.09 0.30 1.11 -0.75 4.18 4.93 3he7B1 ILE 22 HB -0.02 -0.09 0.14 -0.04 1.89 1.89 3he7B1 ILE 22 HG12 0.07 0.05 -0.08 -0.04 1.49 1.49 3he7B1 ILE 22 HG13 0.09 -0.07 -0.19 -0.04 1.21 1.00 3he7B1 ILE 22 HG23 -0.01 0.02 -0.17 -0.04 0.93 0.73 3he7B1 ILE 22 HD13 0.02 0.01 -0.06 -0.04 0.88 0.81 3he7B1 LEU 23 H -0.29 0.61 0.29 -0.55 8.37 8.44 3he7B1 LEU 23 HA -0.63 0.11 0.93 -0.75 4.35 4.00 3he7B1 LEU 23 HB2 -2.51 -0.03 -0.07 -0.04 1.64 -1.01 3he7B1 LEU 23 HB3 -0.85 -0.02 0.01 -0.04 1.64 0.75 3he7B1 LEU 23 HG -0.66 0.10 -0.28 -0.04 1.64 0.75 3he7B1 LEU 23 HD13 -1.62 -0.00 -0.22 -0.04 0.93 -0.95 3he7B1 LEU 23 HD23 -0.81 -0.01 -0.18 -0.04 0.89 -0.15 3he7B1 ASN 24 H -0.53 0.62 0.26 -0.55 8.53 8.32 3he7B1 ASN 24 HA -0.24 0.23 1.07 -0.75 4.76 5.06 3he7B1 ASN 24 HB2 -1.44 0.13 0.16 -0.04 2.88 1.69 3he7B1 ASN 24 HB3 -0.60 -0.03 -0.04 -0.04 2.79 2.07 3he7B1 ASN 24 HD21 -0.16 -0.04 -0.12 -0.04 7.03 6.67 3he7B1 ASN 24 HD22 -0.31 0.04 -0.13 -0.04 7.74 7.31 3he7B1 CYS 25 H -0.11 1.07 0.36 -0.55 8.50 9.27 3he7B1 CYS 25 HA -0.03 0.23 0.92 -0.75 4.58 4.96 3he7B1 CYS 25 HB2 -0.09 -0.05 -0.07 -0.04 2.97 2.72 3he7B1 CYS 25 HB3 -0.05 -0.01 0.14 -0.04 2.97 3.01 3he7B1 TYR 26 H 0.25 0.78 0.23 -0.55 8.29 9.01 3he7B1 TYR 26 HA 0.10 0.13 0.87 -0.75 4.56 4.91 3he7B1 TYR 26 HB2 0.30 -0.03 0.00 -0.04 3.06 3.30 3he7B1 TYR 26 HB3 0.26 -0.01 0.17 -0.04 2.98 3.35 3he7B1 TYR 26 HD2 0.10 -0.01 -0.12 -0.04 7.15 7.09 3he7B1 TYR 26 HE2 0.02 -0.03 -0.17 -0.04 6.85 6.63 3he7B1 VAL 27 H 0.04 0.65 0.42 -0.55 8.24 8.79 3he7B1 VAL 27 HA -0.04 0.38 1.08 -0.75 4.13 4.79 3he7B1 VAL 27 HB -0.03 -0.06 0.11 -0.04 2.12 2.10 3he7B1 VAL 27 HG13 -0.23 0.02 -0.11 -0.04 0.97 0.61 3he7B1 VAL 27 HG23 -0.05 0.01 -0.14 -0.04 0.95 0.72 3he7B1 THR 28 H 0.02 0.59 0.36 -0.55 8.28 8.70 3he7B1 THR 28 HA 0.16 0.26 1.13 -0.75 4.39 5.18 3he7B1 THR 28 HB -0.01 -0.07 0.12 -0.04 4.32 4.31 3he7B1 THR 28 HG23 -0.60 -0.01 -0.31 -0.04 1.22 0.26 3he7B1 GLN 29 H 0.09 0.26 0.16 -0.55 8.47 8.43 3he7B1 GLN 29 HA 0.06 -0.06 0.30 -0.75 4.36 3.91 3he7B1 GLN 29 HB2 0.08 0.08 -0.18 -0.04 2.15 2.08 3he7B1 GLN 29 HB3 0.07 0.03 0.14 -0.04 2.02 2.22 3he7B1 GLN 29 HG2 0.04 -0.09 -0.12 -0.04 2.40 2.19 3he7B1 GLN 29 HG3 0.04 0.03 -0.06 -0.04 2.39 2.36 3he7B1 GLN 29 HE21 0.04 -0.06 -0.02 -0.04 6.97 6.88 3he7B1 GLN 29 HE22 0.03 -0.00 -0.03 -0.04 7.69 7.65 3he7B1 PHE 30 H -0.02 0.12 -0.31 -0.55 8.34 7.57 3he7B1 PHE 30 HA 0.01 0.36 0.73 -0.75 4.62 4.96 3he7B1 PHE 30 HB2 -0.58 0.05 -0.02 -0.04 3.15 2.56 3he7B1 PHE 30 HB3 -0.21 -0.03 -0.16 -0.04 3.06 2.62 3he7B1 PHE 30 HD2 -0.00 0.19 -0.34 -0.04 7.28 7.08 3he7B1 PHE 30 HE2 -0.01 0.02 -0.28 -0.04 7.38 7.07 3he7B1 PHE 30 HZ 0.02 -0.01 -0.19 -0.04 7.32 7.10 3he7B1 HIS 31 H 0.33 0.51 0.21 -0.55 8.41 8.92 3he7B1 HIS 31 HA 0.19 -0.04 0.36 -0.75 4.63 4.39 3he7B1 HIS 31 HB2 0.17 0.09 -0.14 -0.04 3.26 3.35 3he7B1 HIS 31 HB3 0.14 -0.04 0.02 -0.04 3.20 3.27 3he7B1 HIS 31 HD2 0.08 0.10 -0.20 -0.04 6.97 6.91 3he7B1 HIS 31 HE1 0.08 -0.02 0.01 -0.04 7.75 7.77 3he7B1 PRO 32 HA -0.70 0.13 0.35 -0.51 4.44 3.71 3he7B1 PRO 32 HB2 -0.11 -0.12 0.04 -0.04 2.28 2.05 3he7B1 PRO 32 HB3 -0.24 0.06 0.13 -0.04 2.02 1.94 3he7B1 PRO 32 HG2 -0.14 0.02 0.13 -0.04 2.03 2.00 3he7B1 PRO 32 HG3 -0.15 0.08 0.10 -0.04 2.03 2.02 3he7B1 PRO 32 HD2 -0.18 -0.02 0.21 -0.04 3.68 3.64 3he7B1 PRO 32 HD3 0.04 0.26 0.69 -0.04 3.65 4.60 3he7B1 PRO 33 HA -0.11 0.14 0.37 -0.51 4.44 4.32 3he7B1 PRO 33 HB2 -0.34 0.02 0.04 -0.04 2.28 1.95 3he7B1 PRO 33 HB3 -1.13 0.04 0.10 -0.04 2.02 1.00 3he7B1 PRO 33 HG2 -0.41 0.04 0.05 -0.04 2.03 1.67 3he7B1 PRO 33 HG3 -1.66 0.08 0.06 -0.04 2.03 0.47 3he7B1 PRO 33 HD2 -0.24 0.11 0.13 -0.04 3.68 3.63 3he7B1 PRO 33 HD3 -0.44 0.11 0.21 -0.04 3.65 3.49 3he7B1 HIS 34 H 0.07 0.03 -0.69 -0.55 8.41 7.28 3he7B1 HIS 34 HA -0.02 0.13 0.81 -0.75 4.63 4.78 3he7B1 HIS 34 HB2 -0.08 -0.02 0.02 -0.04 3.26 3.15 3he7B1 HIS 34 HB3 -0.11 -0.03 0.11 -0.04 3.20 3.13 3he7B1 HIS 34 HD2 -0.05 -0.01 -0.02 -0.04 6.97 6.85 3he7B1 HIS 34 HE1 -0.04 -0.01 -0.13 -0.04 7.75 7.52 3he7B1 ILE 35 H -0.17 0.29 0.16 -0.55 8.25 7.98 3he7B1 ILE 35 HA 0.03 0.28 0.93 -0.75 4.18 4.67 3he7B1 ILE 35 HB -0.19 0.01 -0.35 -0.04 1.89 1.32 3he7B1 ILE 35 HG12 -0.41 -0.07 -0.18 -0.04 1.49 0.79 3he7B1 ILE 35 HG13 -0.17 0.10 0.03 -0.04 1.21 1.13 3he7B1 ILE 35 HG23 -0.12 -0.00 -0.12 -0.04 0.93 0.64 3he7B1 ILE 35 HD13 -0.76 -0.01 -0.12 -0.04 0.88 -0.06 3he7B1 GLU 36 H -0.04 0.51 0.27 -0.55 8.60 8.79 3he7B1 GLU 36 HA -0.09 0.17 0.88 -0.75 4.29 4.49 3he7B1 GLU 36 HB2 -0.05 0.03 0.00 -0.04 2.09 2.04 3he7B1 GLU 36 HB3 -0.02 -0.05 0.14 -0.04 1.99 2.02 3he7B1 GLU 36 HG2 -0.02 -0.02 -0.07 -0.04 2.34 2.19 3he7B1 GLU 36 HG3 -0.04 -0.01 -0.34 -0.04 2.34 1.91 3he7B1 ILE 37 H -0.06 0.23 0.12 -0.55 8.25 7.98 3he7B1 ILE 37 HA -0.07 0.26 1.06 -0.75 4.18 4.68 3he7B1 ILE 37 HB -0.05 -0.01 0.05 -0.04 1.89 1.84 3he7B1 ILE 37 HG12 -0.11 0.03 -0.14 -0.04 1.49 1.23 3he7B1 ILE 37 HG13 -0.12 -0.11 -0.43 -0.04 1.21 0.51 3he7B1 ILE 37 HG23 -0.05 -0.00 -0.17 -0.04 0.93 0.66 3he7B1 ILE 37 HD13 -0.06 0.01 -0.11 -0.04 0.88 0.68 3he7B1 GLN 38 H -0.05 0.80 0.39 -0.55 8.47 9.07 3he7B1 GLN 38 HA -0.05 0.16 0.93 -0.75 4.36 4.65 3he7B1 GLN 38 HB2 -0.04 0.06 0.01 -0.04 2.15 2.14 3he7B1 GLN 38 HB3 -0.04 -0.02 -0.12 -0.04 2.02 1.80 3he7B1 GLN 38 HG2 -0.03 -0.00 0.03 -0.04 2.40 2.35 3he7B1 GLN 38 HG3 -0.04 0.02 -0.32 -0.04 2.39 2.01 3he7B1 GLN 38 HE21 -0.02 0.00 -0.07 -0.04 6.97 6.84 3he7B1 GLN 38 HE22 -0.02 0.02 -0.06 -0.04 7.69 7.59 3he7B1 MET 39 H -0.04 0.17 0.18 -0.55 8.47 8.24 3he7B1 MET 39 HA -0.05 0.28 0.97 -0.75 4.52 4.97 3he7B1 MET 39 HB2 -0.05 -0.04 0.04 -0.04 2.15 2.06 3he7B1 MET 39 HB3 -0.06 0.02 -0.04 -0.04 2.03 1.91 3he7B1 MET 39 HG2 -0.07 0.09 -0.36 -0.04 2.63 2.25 3he7B1 MET 39 HG3 -0.07 0.00 -0.22 -0.04 2.56 2.23 3he7B1 MET 39 HE3 -0.19 -0.01 -0.27 -0.04 2.10 1.60 3he7B1 LEU 40 H -0.02 0.65 0.28 -0.55 8.37 8.74 3he7B1 LEU 40 HA -0.01 0.43 0.93 -0.75 4.35 4.94 3he7B1 LEU 40 HB2 -0.07 -0.10 -0.08 -0.04 1.64 1.34 3he7B1 LEU 40 HB3 -0.04 -0.09 -0.31 -0.04 1.64 1.16 3he7B1 LEU 40 HG -0.06 -0.05 -0.52 -0.04 1.64 0.98 3he7B1 LEU 40 HD13 -0.09 -0.00 -0.30 -0.04 0.93 0.49 3he7B1 LEU 40 HD23 -0.03 0.04 -0.53 -0.04 0.89 0.33 3he7B1 LYS 41 H -0.02 0.67 0.15 -0.55 8.42 8.67 3he7B1 LYS 41 HA -0.41 0.27 0.99 -0.75 4.32 4.41 3he7B1 LYS 41 HB2 0.04 -0.02 0.02 -0.04 1.87 1.87 3he7B1 LYS 41 HB3 -0.03 0.08 0.15 -0.04 1.79 1.95 3he7B1 LYS 41 HG2 -0.20 -0.01 -0.19 -0.04 1.46 1.02 3he7B1 LYS 41 HG3 -0.52 -0.02 -0.01 -0.04 1.46 0.86 3he7B1 LYS 41 HD2 0.10 0.01 -0.00 -0.04 1.69 1.76 3he7B1 LYS 41 HD3 0.00 0.03 -0.01 -0.04 1.68 1.66 3he7B1 LYS 41 HE2 0.04 0.01 -0.01 -0.04 2.99 2.99 3he7B1 LYS 41 HE3 -0.02 -0.04 -0.04 -0.04 2.99 2.86 3he7B1 ASN 42 H -0.16 0.66 0.16 -0.55 8.53 8.64 3he7B1 ASN 42 HA -0.01 -0.02 0.32 -0.75 4.76 4.30 3he7B1 ASN 42 HB2 -0.04 0.20 0.14 -0.04 2.88 3.14 3he7B1 ASN 42 HB3 -0.01 0.01 0.20 -0.04 2.79 2.95 3he7B1 ASN 42 HD21 -0.04 -0.04 -0.03 -0.04 7.03 6.87 3he7B1 ASN 42 HD22 -0.04 0.09 -0.09 -0.04 7.74 7.66 3he7B1 GLY 43 H -0.00 0.05 -0.35 -0.55 8.43 7.58 3he7B1 GLY 43 HA2 0.00 -0.02 0.10 -0.51 4.01 3.58 3he7B1 GLY 43 HA3 0.03 0.11 0.33 -0.51 4.01 3.96 3he7B1 LYS 44 H -0.02 0.19 -0.58 -0.55 8.42 7.45 3he7B1 LYS 44 HA -0.01 0.15 0.89 -0.75 4.32 4.60 3he7B1 LYS 44 HB2 -0.01 0.16 0.02 -0.04 1.87 1.99 3he7B1 LYS 44 HB3 -0.01 0.05 0.01 -0.04 1.79 1.80 3he7B1 LYS 44 HG2 -0.00 -0.02 -0.02 -0.04 1.46 1.38 3he7B1 LYS 44 HG3 -0.00 0.07 -0.32 -0.04 1.46 1.17 3he7B1 LYS 44 HD2 -0.00 0.02 -0.02 -0.04 1.69 1.64 3he7B1 LYS 44 HD3 -0.00 -0.01 -0.00 -0.04 1.68 1.62 3he7B1 LYS 44 HE2 -0.00 -0.02 -0.01 -0.04 2.99 2.92 3he7B1 LYS 44 HE3 0.00 0.02 -0.02 -0.04 2.99 2.95 3he7B1 LYS 45 H -0.01 0.11 0.10 -0.55 8.42 8.07 3he7B1 LYS 45 HA -0.02 0.06 0.40 -0.75 4.32 4.02 3he7B1 LYS 45 HB2 -0.01 -0.00 0.12 -0.04 1.87 1.94 3he7B1 LYS 45 HB3 -0.01 0.04 -0.02 -0.04 1.79 1.75 3he7B1 LYS 45 HG2 -0.02 -0.02 0.01 -0.04 1.46 1.39 3he7B1 LYS 45 HG3 -0.01 -0.01 0.04 -0.04 1.46 1.44 3he7B1 LYS 45 HD2 -0.01 -0.00 -0.01 -0.04 1.69 1.62 3he7B1 LYS 45 HD3 -0.01 0.01 0.00 -0.04 1.68 1.64 3he7B1 LYS 45 HE2 -0.02 0.03 -0.02 -0.04 2.99 2.94 3he7B1 LYS 45 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.91 3he7B1 ILE 46 H -0.01 0.24 0.26 -0.55 8.25 8.19 3he7B1 ILE 46 HA 0.01 0.21 0.73 -0.75 4.18 4.37 3he7B1 ILE 46 HB -0.00 -0.02 0.05 -0.04 1.89 1.88 3he7B1 ILE 46 HG12 0.07 0.03 -0.08 -0.04 1.49 1.47 3he7B1 ILE 46 HG13 0.03 0.02 -0.16 -0.04 1.21 1.06 3he7B1 ILE 46 HG23 0.02 0.02 -0.07 -0.04 0.93 0.86 3he7B1 ILE 46 HD13 0.14 -0.03 -0.36 -0.04 0.88 0.58 3he7B1 LYS 48 HA -0.03 -0.10 0.33 -0.75 4.32 3.76 3he7B1 LYS 48 HB2 -0.02 0.01 0.16 -0.04 1.87 1.98 3he7B1 LYS 48 HB3 -0.02 -0.03 0.16 -0.04 1.79 1.86 3he7B1 LYS 48 HG2 -0.04 0.01 -0.03 -0.04 1.46 1.36 3he7B1 LYS 48 HG3 -0.02 -0.01 0.01 -0.04 1.46 1.40 3he7B1 LYS 48 HD2 -0.07 -0.02 -0.47 -0.04 1.69 1.09 3he7B1 LYS 48 HD3 -0.04 -0.01 -0.12 -0.04 1.68 1.46 3he7B1 LYS 48 HE2 -0.02 0.01 0.03 -0.04 2.99 2.96 3he7B1 LYS 48 HE3 -0.03 -0.03 -0.02 -0.04 2.99 2.87 3he7B1 VAL 49 H -0.06 0.17 0.17 -0.55 8.24 7.97 3he7B1 VAL 49 HA -0.12 0.17 1.02 -0.75 4.13 4.45 3he7B1 VAL 49 HB -0.07 -0.01 0.16 -0.04 2.12 2.15 3he7B1 VAL 49 HG13 -0.11 0.02 -0.22 -0.04 0.97 0.62 3he7B1 VAL 49 HG23 -0.06 -0.04 -0.04 -0.04 0.95 0.77 3he7B1 GLU 50 H -0.32 0.38 0.32 -0.55 8.60 8.43 3he7B1 GLU 50 HA -0.13 0.08 0.62 -0.75 4.29 4.11 3he7B1 GLU 50 HB2 -0.72 0.05 0.16 -0.04 2.09 1.54 3he7B1 GLU 50 HB3 -0.21 0.02 0.02 -0.04 1.99 1.77 3he7B1 GLU 50 HG2 -0.05 0.01 0.05 -0.04 2.34 2.30 3he7B1 GLU 50 HG3 -0.10 -0.01 -0.05 -0.04 2.34 2.13 3he7B1 MET 51 H -0.04 0.19 0.26 -0.55 8.47 8.33 3he7B1 MET 51 HA 0.02 0.22 1.02 -0.75 4.52 5.02 3he7B1 MET 51 HB2 0.00 -0.05 0.08 -0.04 2.15 2.14 3he7B1 MET 51 HB3 0.02 0.08 0.05 -0.04 2.03 2.14 3he7B1 MET 51 HG2 -0.05 0.04 -0.22 -0.04 2.63 2.36 3he7B1 MET 51 HG3 -0.03 -0.02 0.01 -0.04 2.56 2.49 3he7B1 MET 51 HE3 -0.05 0.01 0.02 -0.04 2.10 2.03 3he7B1 SER 52 H 0.11 0.48 0.29 -0.55 8.46 8.79 3he7B1 SER 52 HA 0.08 0.09 0.82 -0.75 4.49 4.72 3he7B1 SER 52 HB2 0.10 -0.01 0.17 -0.04 3.95 4.17 3he7B1 SER 52 HB3 0.12 0.03 0.16 -0.04 3.93 4.20 3he7B1 ASP 53 H 0.06 0.07 0.16 -0.55 8.40 8.14 3he7B1 ASP 53 HA 0.04 0.03 0.54 -0.75 4.63 4.48 3he7B1 ASP 53 HB2 0.04 -0.04 0.12 -0.04 2.71 2.79 3he7B1 ASP 53 HB3 0.03 0.12 0.06 -0.04 2.70 2.86 3he7B1 MET 54 H 0.05 0.06 0.22 -0.55 8.47 8.25 3he7B1 MET 54 HA 0.07 0.15 0.69 -0.75 4.52 4.67 3he7B1 MET 54 HB2 0.07 -0.00 0.17 -0.04 2.15 2.35 3he7B1 MET 54 HB3 0.07 -0.05 0.11 -0.04 2.03 2.13 3he7B1 MET 54 HG2 0.21 0.08 0.00 -0.04 2.63 2.88 3he7B1 MET 54 HG3 0.16 0.04 0.05 -0.04 2.56 2.77 3he7B1 MET 54 HE3 0.13 0.00 0.04 -0.04 2.10 2.23 3he7B1 SER 55 H -0.16 0.50 0.41 -0.55 8.46 8.66 3he7B1 SER 55 HA -0.12 0.12 0.73 -0.75 4.49 4.46 3he7B1 SER 55 HB2 -0.17 0.06 -0.17 -0.04 3.95 3.63 3he7B1 SER 55 HB3 -0.90 0.01 0.03 -0.04 3.93 3.02 3he7B1 PHE 56 H -0.67 0.26 0.22 -0.55 8.34 7.60 3he7B1 PHE 56 HA -0.40 0.16 0.61 -0.75 4.62 4.24 3he7B1 PHE 56 HB2 -0.50 0.05 -0.30 -0.04 3.15 2.35 3he7B1 PHE 56 HB3 -1.00 0.02 -0.19 -0.04 3.06 1.85 3he7B1 PHE 56 HD2 -0.21 0.07 -0.23 -0.04 7.28 6.86 3he7B1 PHE 56 HE2 -0.17 -0.01 -0.07 -0.04 7.38 7.09 3he7B1 PHE 56 HZ 0.13 -0.02 -0.04 -0.04 7.32 7.35 3he7B1 SER 57 H 0.11 0.48 0.14 -0.55 8.46 8.65 3he7B1 SER 57 HA 0.00 0.24 0.84 -0.75 4.49 4.82 3he7B1 SER 57 HB2 0.01 -0.12 0.15 -0.04 3.95 3.95 3he7B1 SER 57 HB3 0.20 0.08 -0.04 -0.04 3.93 4.14 3he7B1 LYS 58 H -0.10 0.18 0.15 -0.55 8.42 8.10 3he7B1 LYS 58 HA -0.37 0.12 0.28 -0.75 4.32 3.60 3he7B1 LYS 58 HB2 -0.10 -0.01 0.08 -0.04 1.87 1.80 3he7B1 LYS 58 HB3 -0.15 0.05 0.09 -0.04 1.79 1.74 3he7B1 LYS 58 HG2 -0.12 0.04 0.06 -0.04 1.46 1.40 3he7B1 LYS 58 HG3 -0.13 -0.04 0.12 -0.04 1.46 1.36 3he7B1 LYS 58 HD2 -0.07 -0.01 0.06 -0.04 1.69 1.62 3he7B1 LYS 58 HD3 -0.07 0.03 0.03 -0.04 1.68 1.64 3he7B1 LYS 58 HE2 -0.07 0.03 0.04 -0.04 2.99 2.95 3he7B1 LYS 58 HE3 -0.06 -0.05 0.07 -0.04 2.99 2.91 3he7B1 ASP 59 H -0.08 0.02 -0.30 -0.55 8.40 7.49 3he7B1 ASP 59 HA -0.02 0.21 0.74 -0.75 4.63 4.81 3he7B1 ASP 59 HB2 0.04 0.07 0.16 -0.04 2.71 2.94 3he7B1 ASP 59 HB3 -0.00 0.01 0.05 -0.04 2.70 2.72 3he7B1 TRP 60 H -0.28 0.57 -0.33 -0.55 7.97 7.38 3he7B1 TRP 60 HA -0.10 0.07 0.24 -0.75 4.62 4.08 3he7B1 TRP 60 HB2 -0.14 0.21 0.06 -0.04 3.23 3.32 3he7B1 TRP 60 HB3 -0.28 -0.04 0.13 -0.04 3.23 3.00 3he7B1 TRP 60 HD1 -0.05 0.03 -0.23 -0.04 7.22 6.93 3he7B1 TRP 60 HE1 -0.02 -0.03 -0.02 -0.04 10.20 10.09 3he7B1 TRP 60 HE3 -0.64 -0.01 -0.01 -0.04 7.59 6.89 3he7B1 TRP 60 HZ2 0.00 -0.02 -0.01 -0.04 7.44 7.37 3he7B1 TRP 60 HZ3 -0.08 -0.02 -0.03 -0.04 7.13 6.96 3he7B1 TRP 60 HH2 0.04 -0.03 -0.02 -0.04 7.19 7.14 3he7B1 SER 61 H 0.03 -0.09 -0.51 -0.55 8.46 7.34 3he7B1 SER 61 HA -0.02 0.21 0.50 -0.75 4.49 4.43 3he7B1 SER 61 HB2 0.04 -0.03 0.02 -0.04 3.95 3.94 3he7B1 SER 61 HB3 0.04 0.10 -0.04 -0.04 3.93 4.00 3he7B1 PHE 62 H -0.03 0.38 0.20 -0.55 8.34 8.34 3he7B1 PHE 62 HA -0.11 0.19 0.80 -0.75 4.62 4.74 3he7B1 PHE 62 HB2 -1.09 0.18 0.11 -0.04 3.15 2.30 3he7B1 PHE 62 HB3 -0.70 -0.01 0.05 -0.04 3.06 2.36 3he7B1 PHE 62 HD2 -0.07 0.19 0.06 -0.04 7.28 7.42 3he7B1 PHE 62 HE2 0.12 -0.03 -0.04 -0.04 7.38 7.40 3he7B1 PHE 62 HZ -0.07 -0.04 -0.02 -0.04 7.32 7.15 3he7B1 TYR 63 H -0.13 0.65 0.34 -0.55 8.29 8.59 3he7B1 TYR 63 HA 0.17 0.25 0.70 -0.75 4.56 4.92 3he7B1 TYR 63 HB2 -0.12 0.06 0.04 -0.04 3.06 2.99 3he7B1 TYR 63 HB3 -0.03 -0.05 -0.08 -0.04 2.98 2.79 3he7B1 TYR 63 HD2 0.12 0.02 -0.34 -0.04 7.15 6.91 3he7B1 TYR 63 HE2 0.02 0.00 -0.31 -0.04 6.85 6.52 3he7B1 ILE 64 H 0.25 0.75 0.37 -0.55 8.25 9.07 3he7B1 ILE 64 HA 0.26 0.13 0.72 -0.75 4.18 4.55 3he7B1 ILE 64 HB 0.21 0.02 -0.13 -0.04 1.89 1.95 3he7B1 ILE 64 HG12 0.10 -0.05 -0.18 -0.04 1.49 1.32 3he7B1 ILE 64 HG13 0.13 0.06 -0.00 -0.04 1.21 1.36 3he7B1 ILE 64 HG23 0.19 -0.01 -0.06 -0.04 0.93 1.01 3he7B1 ILE 64 HD13 0.07 -0.02 -0.01 -0.04 0.88 0.88 3he7B1 LEU 65 H 0.22 0.19 0.15 -0.55 8.37 8.38 3he7B1 LEU 65 HA 0.28 0.22 1.11 -0.75 4.35 5.21 3he7B1 LEU 65 HB2 0.31 0.00 -0.05 -0.04 1.64 1.85 3he7B1 LEU 65 HB3 0.17 -0.05 0.12 -0.04 1.64 1.85 3he7B1 LEU 65 HG 0.10 0.06 -0.37 -0.04 1.64 1.38 3he7B1 LEU 65 HD13 0.07 0.01 -0.15 -0.04 0.93 0.82 3he7B1 LEU 65 HD23 -0.02 -0.01 -0.11 -0.04 0.89 0.71 3he7B1 ALA 66 H 0.09 0.71 0.33 -0.55 8.40 8.98 3he7B1 ALA 66 HA 0.03 0.32 1.10 -0.75 4.34 5.03 3he7B1 ALA 66 HB3 -0.02 -0.00 0.04 -0.04 1.41 1.38 3he7B1 HIS 67 H -0.21 0.66 0.31 -0.55 8.41 8.62 3he7B1 HIS 67 HA -0.16 0.29 0.98 -0.75 4.63 4.99 3he7B1 HIS 67 HB2 -0.13 0.02 0.00 -0.04 3.26 3.12 3he7B1 HIS 67 HB3 -0.12 -0.04 -0.21 -0.04 3.20 2.79 3he7B1 HIS 67 HD2 -0.02 0.05 -0.23 -0.04 6.97 6.73 3he7B1 HIS 67 HE1 -0.02 -0.00 -0.08 -0.04 7.75 7.61 3he7B1 THR 68 H -0.11 0.51 0.36 -0.55 8.28 8.50 3he7B1 THR 68 HA -0.10 0.14 0.83 -0.75 4.39 4.50 3he7B1 THR 68 HB -0.10 0.00 -0.04 -0.04 4.32 4.14 3he7B1 THR 68 HG23 -0.16 -0.03 -0.17 -0.04 1.22 0.83 3he7B1 GLU 69 H 0.01 0.23 0.21 -0.55 8.60 8.50 3he7B1 GLU 69 HA 0.09 0.22 1.13 -0.75 4.29 4.98 3he7B1 GLU 69 HB2 0.03 -0.00 0.20 -0.04 2.09 2.28 3he7B1 GLU 69 HB3 0.04 0.04 0.07 -0.04 1.99 2.10 3he7B1 GLU 69 HG2 0.06 0.05 -0.00 -0.04 2.34 2.40 3he7B1 GLU 69 HG3 0.06 -0.09 -0.04 -0.04 2.34 2.23 3he7B1 PHE 70 H 0.33 0.59 0.31 -0.55 8.34 9.02 3he7B1 PHE 70 HA -0.04 0.18 0.77 -0.75 4.62 4.77 3he7B1 PHE 70 HB2 -0.44 0.00 -0.04 -0.04 3.15 2.63 3he7B1 PHE 70 HB3 -0.30 -0.00 -0.31 -0.04 3.06 2.41 3he7B1 PHE 70 HD2 -1.25 0.06 -0.25 -0.04 7.28 5.81 3he7B1 PHE 70 HE2 -0.84 -0.01 -0.31 -0.04 7.38 6.17 3he7B1 PHE 70 HZ -1.15 0.00 -0.11 -0.04 7.32 6.02 3he7B1 THR 71 H 0.02 0.19 0.04 -0.55 8.28 7.99 3he7B1 THR 71 HA -0.42 0.30 0.87 -0.75 4.39 4.39 3he7B1 THR 71 HB -0.09 0.01 -0.13 -0.04 4.32 4.07 3he7B1 THR 71 HG23 0.03 -0.02 0.03 -0.04 1.22 1.22 3he7B1 PRO 72 HA 0.16 0.03 0.40 -0.51 4.44 4.53 3he7B1 PRO 72 HB2 0.05 -0.06 -0.19 -0.04 2.28 2.04 3he7B1 PRO 72 HB3 0.35 0.04 0.00 -0.04 2.02 2.37 3he7B1 PRO 72 HG2 -0.19 -0.00 -0.01 -0.04 2.03 1.79 3he7B1 PRO 72 HG3 -0.87 -0.00 -0.05 -0.04 2.03 1.06 3he7B1 PRO 72 HD2 -0.33 0.48 0.14 -0.04 3.68 3.93 3he7B1 PRO 72 HD3 -1.11 0.17 -0.01 -0.04 3.65 2.66 3he7B1 THR 73 H 0.28 0.31 0.26 -0.55 8.28 8.58 3he7B1 THR 73 HA 0.08 0.13 0.69 -0.75 4.39 4.53 3he7B1 THR 73 HB 0.13 -0.23 0.14 -0.04 4.32 4.31 3he7B1 THR 73 HG23 0.05 -0.02 0.15 -0.04 1.22 1.36 3he7B1 GLU 74 H 0.06 0.18 0.16 -0.55 8.60 8.44 3he7B1 GLU 74 HA 0.06 0.23 0.85 -0.75 4.29 4.68 3he7B1 GLU 74 HB2 0.02 0.05 0.12 -0.04 2.09 2.24 3he7B1 GLU 74 HB3 0.03 0.03 0.10 -0.04 1.99 2.11 3he7B1 GLU 74 HG2 0.03 -0.05 0.10 -0.04 2.34 2.37 3he7B1 GLU 74 HG3 0.03 0.00 0.04 -0.04 2.34 2.37 3he7B1 THR 75 H 0.07 -0.14 -0.12 -0.55 8.28 7.54 3he7B1 THR 75 HA 0.03 0.28 0.92 -0.75 4.39 4.87 3he7B1 THR 75 HB 0.02 0.03 -0.03 -0.04 4.32 4.30 3he7B1 THR 75 HG23 0.02 0.01 -0.09 -0.04 1.22 1.11 3he7B1 ASP 76 H 0.09 -0.14 -0.01 -0.55 8.40 7.79 3he7B1 ASP 76 HA 0.00 0.07 0.49 -0.75 4.63 4.44 3he7B1 ASP 76 HB2 0.17 -0.09 0.13 -0.04 2.71 2.88 3he7B1 ASP 76 HB3 -0.05 0.08 -0.05 -0.04 2.70 2.64 3he7B1 THR 77 H -0.03 0.10 0.24 -0.55 8.28 8.05 3he7B1 THR 77 HA 0.20 0.20 0.77 -0.75 4.39 4.81 3he7B1 THR 77 HB 0.27 0.03 0.03 -0.04 4.32 4.61 3he7B1 THR 77 HG23 0.04 0.06 -0.00 -0.04 1.22 1.27 3he7B1 TYR 78 H 0.45 0.27 0.25 -0.55 8.29 8.71 3he7B1 TYR 78 HA 0.11 0.43 0.99 -0.75 4.56 5.34 3he7B1 TYR 78 HB2 0.39 -0.04 0.07 -0.04 3.06 3.45 3he7B1 TYR 78 HB3 -0.01 0.01 -0.02 -0.04 2.98 2.92 3he7B1 TYR 78 HD2 0.23 0.05 -0.16 -0.04 7.15 7.22 3he7B1 TYR 78 HE2 0.19 0.02 -0.14 -0.04 6.85 6.89 3he7B1 ALA 79 H 0.07 0.51 0.31 -0.55 8.40 8.74 3he7B1 ALA 79 HA 0.00 0.12 0.80 -0.75 4.34 4.50 3he7B1 ALA 79 HB3 -0.65 0.01 -0.27 -0.04 1.41 0.46 3he7B1 CYS 80 H -0.06 0.77 0.27 -0.55 8.50 8.93 3he7B1 CYS 80 HA -0.06 0.28 1.09 -0.75 4.58 5.13 3he7B1 CYS 80 HB2 -0.03 -0.06 0.01 -0.04 2.97 2.85 3he7B1 CYS 80 HB3 -0.02 -0.03 0.05 -0.04 2.97 2.92 3he7B1 ARG 81 H -0.06 0.66 0.26 -0.55 8.46 8.77 3he7B1 ARG 81 HA -0.06 0.39 0.98 -0.75 4.34 4.90 3he7B1 ARG 81 HB2 -0.07 -0.05 -0.23 -0.04 1.90 1.50 3he7B1 ARG 81 HB3 -0.05 -0.08 -0.05 -0.04 1.80 1.58 3he7B1 ARG 81 HG2 -0.03 -0.01 -0.34 -0.04 1.67 1.25 3he7B1 ARG 81 HG3 -0.04 0.07 -0.28 -0.04 1.67 1.39 3he7B1 ARG 81 HD2 -0.03 -0.05 -0.19 -0.04 3.22 2.92 3he7B1 ARG 81 HD3 -0.02 0.02 -0.17 -0.04 3.22 3.01 3he7B1 VAL 82 H -0.04 0.55 0.21 -0.55 8.24 8.42 3he7B1 VAL 82 HA -0.06 0.31 1.11 -0.75 4.13 4.74 3he7B1 VAL 82 HB -0.05 0.01 0.03 -0.04 2.12 2.06 3he7B1 VAL 82 HG13 -0.13 -0.01 -0.24 -0.04 0.97 0.56 3he7B1 VAL 82 HG23 -0.08 -0.02 -0.30 -0.04 0.95 0.51 3he7B1 LYS 83 H -0.03 0.65 0.34 -0.55 8.42 8.83 3he7B1 LYS 83 HA 0.01 0.15 0.98 -0.75 4.32 4.70 3he7B1 LYS 83 HB2 -0.00 -0.00 0.10 -0.04 1.87 1.92 3he7B1 LYS 83 HB3 0.02 -0.00 -0.04 -0.04 1.79 1.72 3he7B1 LYS 83 HG2 0.01 0.08 -0.01 -0.04 1.46 1.50 3he7B1 LYS 83 HG3 -0.00 -0.02 -0.06 -0.04 1.46 1.33 3he7B1 LYS 83 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 3he7B1 LYS 83 HD3 0.00 0.04 -0.05 -0.04 1.68 1.63 3he7B1 LYS 83 HE2 -0.01 0.00 -0.08 -0.04 2.99 2.86 3he7B1 LYS 83 HE3 -0.01 -0.02 -0.09 -0.04 2.99 2.83 3he7B1 HIS 84 H 0.07 0.35 0.14 -0.55 8.41 8.43 3he7B1 HIS 84 HA 0.01 0.22 0.67 -0.75 4.63 4.78 3he7B1 HIS 84 HB2 -0.09 0.05 -0.28 -0.04 3.26 2.90 3he7B1 HIS 84 HB3 -0.01 -0.05 -0.03 -0.04 3.20 3.06 3he7B1 HIS 84 HD2 -0.03 0.09 -0.04 -0.04 6.97 6.95 3he7B1 HIS 84 HE1 0.14 0.25 -0.27 -0.04 7.75 7.83 3he7B1 ALA 85 H -0.65 0.25 0.15 -0.55 8.40 7.61 3he7B1 ALA 85 HA -0.11 0.10 0.34 -0.75 4.34 3.93 3he7B1 ALA 85 HB3 -0.22 0.01 0.11 -0.04 1.41 1.28 3he7B1 SER 86 H 0.19 0.02 -0.43 -0.55 8.46 7.70 3he7B1 SER 86 HA 0.08 0.09 0.31 -0.75 4.49 4.22 3he7B1 SER 86 HB2 0.14 -0.01 -0.11 -0.04 3.95 3.93 3he7B1 SER 86 HB3 0.29 0.06 -0.18 -0.04 3.93 4.06 3he7B1 MET 87 H 0.07 0.46 -0.33 -0.55 8.47 8.12 3he7B1 MET 87 HA 0.04 0.10 0.86 -0.75 4.52 4.77 3he7B1 MET 87 HB2 0.05 -0.01 0.01 -0.04 2.15 2.16 3he7B1 MET 87 HB3 0.03 0.08 0.03 -0.04 2.03 2.14 3he7B1 MET 87 HG2 0.05 0.04 -0.13 -0.04 2.63 2.55 3he7B1 MET 87 HG3 0.09 -0.12 -0.19 -0.04 2.56 2.30 3he7B1 MET 87 HE3 0.03 -0.02 -0.04 -0.04 2.10 2.03 3he7B1 ALA 88 H 0.02 0.10 0.16 -0.55 8.40 8.13 3he7B1 ALA 88 HA 0.01 0.13 0.55 -0.75 4.34 4.27 3he7B1 ALA 88 HB3 0.01 -0.01 0.09 -0.04 1.41 1.46 3he7B1 GLU 89 H 0.02 0.08 0.02 -0.55 8.60 8.17 3he7B1 GLU 89 HA 0.01 0.22 0.85 -0.75 4.29 4.62 3he7B1 GLU 89 HB2 0.01 -0.03 -0.01 -0.04 2.09 2.02 3he7B1 GLU 89 HB3 0.01 0.06 0.04 -0.04 1.99 2.06 3he7B1 GLU 89 HG2 0.01 -0.13 -0.21 -0.04 2.34 1.97 3he7B1 GLU 89 HG3 0.01 -0.01 -0.04 -0.04 2.34 2.26 3he7B1 PRO 90 HA 0.01 0.15 0.50 -0.51 4.44 4.59 3he7B1 PRO 90 HB2 -0.01 -0.04 -0.12 -0.04 2.28 2.07 3he7B1 PRO 90 HB3 -0.01 0.03 -0.15 -0.04 2.02 1.84 3he7B1 PRO 90 HG2 -0.00 0.01 0.00 -0.04 2.03 1.99 3he7B1 PRO 90 HG3 -0.00 0.04 0.01 -0.04 2.03 2.04 3he7B1 PRO 90 HD2 0.00 0.07 0.15 -0.04 3.68 3.85 3he7B1 PRO 90 HD3 0.00 0.18 0.20 -0.04 3.65 4.00 3he7B1 LYS 91 H -0.00 0.35 0.32 -0.55 8.42 8.53 3he7B1 LYS 91 HA 0.01 0.12 0.79 -0.75 4.32 4.48 3he7B1 LYS 91 HB2 0.01 0.03 0.10 -0.04 1.87 1.98 3he7B1 LYS 91 HB3 -0.00 -0.03 0.07 -0.04 1.79 1.79 3he7B1 LYS 91 HG2 0.02 0.05 -0.18 -0.04 1.46 1.31 3he7B1 LYS 91 HG3 0.02 -0.01 0.05 -0.04 1.46 1.48 3he7B1 LYS 91 HD2 0.01 0.01 -0.05 -0.04 1.69 1.61 3he7B1 LYS 91 HD3 0.03 -0.01 -0.04 -0.04 1.68 1.62 3he7B1 LYS 91 HE2 0.03 -0.03 0.00 -0.04 2.99 2.96 3he7B1 LYS 91 HE3 0.02 -0.00 0.00 -0.04 2.99 2.98 3he7B1 THR 92 H 0.01 0.20 0.19 -0.55 8.28 8.13 3he7B1 THR 92 HA -0.07 0.36 1.00 -0.75 4.39 4.93 3he7B1 THR 92 HB -0.00 -0.03 0.05 -0.04 4.32 4.30 3he7B1 THR 92 HG23 -0.33 -0.03 -0.26 -0.04 1.22 0.56 3he7B1 VAL 93 H -0.06 0.74 0.24 -0.55 8.24 8.61 3he7B1 VAL 93 HA 0.09 0.14 0.86 -0.75 4.13 4.46 3he7B1 VAL 93 HB 0.03 -0.04 0.06 -0.04 2.12 2.13 3he7B1 VAL 93 HG13 0.10 0.01 -0.12 -0.04 0.97 0.92 3he7B1 VAL 93 HG23 0.05 0.01 -0.13 -0.04 0.95 0.83 3he7B1 TYR 94 H 0.31 0.16 0.08 -0.55 8.29 8.29 3he7B1 TYR 94 HA 0.13 0.05 0.77 -0.75 4.56 4.75 3he7B1 TYR 94 HB2 0.06 -0.03 0.07 -0.04 3.06 3.13 3he7B1 TYR 94 HB3 0.11 0.13 0.04 -0.04 2.98 3.22 3he7B1 TYR 94 HD2 0.07 0.03 -0.07 -0.04 7.15 7.14 3he7B1 TYR 94 HE2 0.03 -0.01 -0.12 -0.04 6.85 6.70 3he7B1 TRP 95 H 0.44 0.66 0.31 -0.55 7.97 8.83 3he7B1 TRP 95 HA 0.08 0.08 0.55 -0.75 4.62 4.58 3he7B1 TRP 95 HB2 0.03 -0.02 -0.03 -0.04 3.23 3.17 3he7B1 TRP 95 HB3 0.17 -0.02 0.14 -0.04 3.23 3.48 3he7B1 TRP 95 HD1 0.05 0.18 -0.25 -0.04 7.22 7.15 3he7B1 TRP 95 HE1 0.09 -0.03 -0.04 -0.04 10.20 10.17 3he7B1 TRP 95 HE3 0.30 0.01 -0.03 -0.04 7.59 7.83 3he7B1 TRP 95 HZ2 0.15 0.07 0.03 -0.04 7.44 7.65 3he7B1 TRP 95 HZ3 0.26 -0.00 -0.01 -0.04 7.13 7.34 3he7B1 TRP 95 HH2 0.14 0.00 -0.01 -0.04 7.19 7.28 3he7B1 ASP 96 H -0.01 0.28 0.14 -0.55 8.40 8.27 3he7B1 ASP 96 HA -0.35 0.16 0.79 -0.75 4.63 4.48 3he7B1 ASP 96 HB2 -0.04 0.11 -0.01 -0.04 2.71 2.73 3he7B1 ASP 96 HB3 -0.04 0.03 0.21 -0.04 2.70 2.85 3he7B1 ARG 97 H -1.04 0.23 -0.00 -0.55 8.46 7.10 3he7B1 ARG 97 HA -0.37 0.07 0.34 -0.75 4.34 3.63 3he7B1 ARG 97 HB2 -0.18 0.07 0.09 -0.04 1.90 1.84 3he7B1 ARG 97 HB3 -1.34 -0.01 0.10 -0.04 1.80 0.51 3he7B1 ARG 97 HG2 -0.40 -0.11 0.07 -0.04 1.67 1.20 3he7B1 ARG 97 HG3 -0.19 0.06 -0.13 -0.04 1.67 1.37 3he7B1 ARG 97 HD2 -0.13 0.02 -0.02 -0.04 3.22 3.05 3he7B1 ARG 97 HD3 -0.11 0.01 -0.02 -0.04 3.22 3.06 3he7B1 ASP 98 H -0.21 0.01 -0.31 -0.55 8.40 7.34 3he7B1 ASP 98 HA -0.05 0.16 0.55 -0.75 4.63 4.53 3he7B1 ASP 98 HB2 -0.07 -0.02 -0.02 -0.04 2.71 2.56 3he7B1 ASP 98 HB3 -0.05 0.04 0.08 -0.04 2.70 2.74 3he7B1 MET 99 H -0.09 0.32 -0.30 -0.55 8.47 7.85 3he7B1 MET 99 HA -0.01 0.13 0.55 -0.75 4.52 4.45 3he7B1 MET 99 HB2 -0.01 0.15 0.19 -0.04 2.15 2.44 3he7B1 MET 99 HB3 0.02 0.00 0.11 -0.04 2.03 2.13 3he7B1 MET 99 HG2 -0.02 -0.08 -0.07 -0.04 2.63 2.42 3he7B1 MET 99 HG3 0.00 -0.01 0.04 -0.04 2.56 2.56 3he7B1 MET 99 HE3 -0.00 -0.01 -0.01 -0.04 2.10 2.03