============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. HIS 9 0.900 15.612 1.749 -2.495 -99.200 -91.000 TRP 12 1.040 9.459 2.943 -1.521 -99.200 -91.000 TRP6 12 1.020 7.164 3.321 -1.116 -99.200 -91.000 PHE 15 1.000 3.904 1.990 3.400 -99.200 -91.000 TYR 23 0.840 -2.478 -5.646 1.216 -99.200 -91.000 HIS 28 0.900 -5.658 -6.300 4.219 -99.200 -91.000 TRP 92 1.040 -1.813 -7.896 -12.694 -99.200 -91.000 TRP6 92 1.020 -2.101 -6.246 -11.028 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jhgA1 SER 8 HA 0.00 -0.04 0.27 -0.75 4.49 3.97 1jhgA1 SER 8 HB2 0.01 -0.11 0.01 -0.04 3.95 3.81 1jhgA1 SER 8 HB3 0.00 0.12 0.08 -0.04 3.93 4.09 1jhgA1 ALA 9 H 0.00 0.19 0.12 -0.55 8.40 8.17 1jhgA1 ALA 9 HA 0.00 0.13 0.49 -0.75 4.34 4.21 1jhgA1 ALA 9 HB3 0.00 0.03 0.10 -0.04 1.41 1.51 1jhgA1 ALA 10 H 0.01 0.11 -0.12 -0.55 8.40 7.85 1jhgA1 ALA 10 HA 0.02 0.11 0.47 -0.75 4.34 4.19 1jhgA1 ALA 10 HB3 0.01 0.03 0.06 -0.04 1.41 1.47 1jhgA1 MET 11 H 0.01 0.11 -0.24 -0.55 8.47 7.81 1jhgA1 MET 11 HA 0.02 0.07 0.57 -0.75 4.52 4.43 1jhgA1 MET 11 HB2 0.01 -0.01 0.09 -0.04 2.15 2.20 1jhgA1 MET 11 HB3 0.02 0.01 0.04 -0.04 2.03 2.06 1jhgA1 ALA 12 H 0.02 0.53 -0.11 -0.55 8.40 8.29 1jhgA1 ALA 12 HA 0.04 0.03 0.49 -0.75 4.34 4.14 1jhgA1 ALA 12 HB3 0.01 0.04 0.11 -0.04 1.41 1.53 1jhgA1 GLU 13 H 0.03 0.50 -0.25 -0.55 8.60 8.33 1jhgA1 GLU 13 HA 0.09 0.03 0.47 -0.75 4.29 4.12 1jhgA1 GLU 13 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 1jhgA1 GLU 13 HB2 0.03 0.00 0.16 -0.04 2.09 2.24 1jhgA1 GLU 13 HB3 0.04 0.00 0.13 -0.04 1.99 2.12 1jhgA1 GLU 13 HB3 0.04 0.00 0.13 -0.04 1.99 2.12 1jhgA1 GLU 13 HG2 0.06 0.00 -0.06 -0.04 2.34 2.30 1jhgA1 GLU 13 HG2 0.06 0.00 -0.06 -0.04 2.34 2.30 1jhgA1 GLU 13 HG3 0.05 0.00 0.06 -0.04 2.34 2.40 1jhgA1 GLU 13 HG3 0.05 0.00 0.06 -0.04 2.34 2.40 1jhgA1 GLN 14 H 0.05 0.44 -0.20 -0.55 8.47 8.21 1jhgA1 GLN 14 HA 0.06 0.02 0.53 -0.75 4.36 4.21 1jhgA1 GLN 14 HB2 0.04 0.00 0.23 -0.04 2.15 2.38 1jhgA1 GLN 14 HB2 0.04 0.00 0.23 -0.04 2.15 2.38 1jhgA1 GLN 14 HB3 0.04 0.00 0.05 -0.04 2.02 2.07 1jhgA1 GLN 14 HB3 0.04 0.00 0.05 -0.04 2.02 2.07 1jhgA1 GLN 14 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 1jhgA1 GLN 14 HG2 0.03 -0.03 0.05 -0.04 2.40 2.41 1jhgA1 GLN 14 HG3 0.03 0.00 0.10 -0.04 2.39 2.48 1jhgA1 GLN 14 HG3 0.03 0.00 0.10 -0.04 2.39 2.48 1jhgA1 GLN 14 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1jhgA1 GLN 14 HE21 0.02 -0.03 -0.05 -0.04 6.97 6.87 1jhgA1 GLN 14 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 1jhgA1 GLN 14 HE22 0.02 0.00 -0.07 -0.04 7.69 7.60 1jhgA1 ARG 15 H 0.07 0.64 -0.07 -0.55 8.46 8.54 1jhgA1 ARG 15 HA 0.08 0.00 0.41 -0.75 4.34 4.07 1jhgA1 ARG 15 HB2 0.07 0.11 0.18 -0.04 1.90 2.21 1jhgA1 ARG 15 HB3 0.06 -0.04 0.02 -0.04 1.80 1.80 1jhgA1 ARG 15 HG2 0.03 -0.04 0.03 -0.04 1.67 1.66 1jhgA1 ARG 15 HG3 0.04 0.12 0.06 -0.04 1.67 1.84 1jhgA1 ARG 15 HD2 0.01 -0.02 -0.00 -0.04 3.22 3.17 1jhgA1 ARG 15 HD3 0.01 -0.02 -0.02 -0.04 3.22 3.14 1jhgA1 HIS 16 H 0.18 0.60 -0.19 -0.55 8.41 8.46 1jhgA1 HIS 16 HA 0.19 0.01 0.51 -0.75 4.63 4.60 1jhgA1 HIS 16 HB2 0.07 0.06 0.13 -0.04 3.26 3.48 1jhgA1 HIS 16 HB3 0.07 0.09 0.15 -0.04 3.20 3.47 1jhgA1 HIS 16 HD2 0.16 0.00 0.04 -0.04 6.97 7.13 1jhgA1 HIS 16 HE1 0.07 0.00 -0.02 -0.04 7.75 7.76 1jhgA1 GLN 17 H 0.13 0.58 -0.09 -0.55 8.47 8.54 1jhgA1 GLN 17 HA -0.01 0.01 0.49 -0.75 4.36 4.09 1jhgA1 GLN 17 HB2 0.07 0.02 0.14 -0.04 2.15 2.34 1jhgA1 GLN 17 HB3 0.05 0.12 0.20 -0.04 2.02 2.35 1jhgA1 GLN 17 HG2 0.02 -0.02 -0.17 -0.04 2.40 2.18 1jhgA1 GLN 17 HG3 0.02 -0.04 0.05 -0.04 2.39 2.38 1jhgA1 GLN 17 HE21 0.02 -0.01 -0.01 -0.04 6.97 6.93 1jhgA1 GLN 17 HE22 0.02 -0.01 -0.00 -0.04 7.69 7.65 1jhgA1 GLU 18 H 0.07 0.56 -0.14 -0.55 8.60 8.56 1jhgA1 GLU 18 HA 0.05 0.01 0.42 -0.75 4.29 4.01 1jhgA1 GLU 18 HB2 0.10 0.11 0.18 -0.04 2.09 2.43 1jhgA1 GLU 18 HB3 0.09 -0.04 0.04 -0.04 1.99 2.04 1jhgA1 GLU 18 HG2 0.04 -0.05 0.03 -0.04 2.34 2.33 1jhgA1 GLU 18 HG3 0.05 0.15 0.08 -0.04 2.34 2.58 1jhgA1 TRP 19 H 0.21 0.54 -0.18 -0.55 7.97 7.99 1jhgA1 TRP 19 HA 0.03 0.02 0.50 -0.75 4.62 4.42 1jhgA1 TRP 19 HB2 -0.01 0.00 0.13 -0.04 3.23 3.31 1jhgA1 TRP 19 HB3 -0.10 0.12 0.24 -0.04 3.23 3.45 1jhgA1 TRP 19 HD1 -0.10 0.03 -0.01 -0.04 7.22 7.09 1jhgA1 TRP 19 HE1 0.04 0.00 -0.04 -0.04 10.20 10.16 1jhgA1 TRP 19 HE3 -0.02 0.02 0.07 -0.04 7.59 7.62 1jhgA1 TRP 19 HZ2 0.08 0.01 -0.02 -0.04 7.44 7.47 1jhgA1 TRP 19 HZ3 -0.18 0.02 -0.00 -0.04 7.13 6.92 1jhgA1 TRP 19 HH2 0.13 0.01 -0.02 -0.04 7.19 7.27 1jhgA1 LEU 20 H -0.14 0.64 -0.06 -0.55 8.37 8.27 1jhgA1 LEU 20 HA -0.51 -0.02 0.47 -0.75 4.35 3.54 1jhgA1 LEU 20 HB2 -0.17 0.13 0.18 -0.04 1.64 1.74 1jhgA1 LEU 20 HB3 -0.16 -0.05 0.03 -0.04 1.64 1.41 1jhgA1 LEU 20 HG -0.50 0.13 0.08 -0.04 1.64 1.32 1jhgA1 LEU 20 HD13 0.01 -0.01 -0.00 -0.04 0.93 0.88 1jhgA1 LEU 20 HD23 -0.17 -0.02 0.02 -0.04 0.89 0.68 1jhgA1 ARG 21 H -0.09 0.49 -0.33 -0.55 8.46 7.98 1jhgA1 ARG 21 HA -0.09 -0.01 0.47 -0.75 4.34 3.95 1jhgA1 ARG 21 HB2 -0.02 0.09 0.14 -0.04 1.90 2.07 1jhgA1 ARG 21 HB3 0.01 0.14 0.14 -0.04 1.80 2.05 1jhgA1 ARG 21 HG2 -0.01 -0.02 -0.07 -0.04 1.67 1.53 1jhgA1 ARG 21 HG3 -0.03 -0.04 0.06 -0.04 1.67 1.62 1jhgA1 ARG 21 HD2 -0.00 -0.00 0.00 -0.04 3.22 3.18 1jhgA1 ARG 21 HD3 0.01 0.01 0.00 -0.04 3.22 3.20 1jhgA1 PHE 22 H 0.00 0.48 -0.14 -0.55 8.34 8.12 1jhgA1 PHE 22 HA -0.11 0.01 0.53 -0.75 4.62 4.29 1jhgA1 PHE 22 HB2 -0.03 0.01 0.14 -0.04 3.15 3.24 1jhgA1 PHE 22 HB3 -0.30 0.17 0.23 -0.04 3.06 3.12 1jhgA1 PHE 22 HD2 -0.31 0.02 -0.05 -0.04 7.28 6.90 1jhgA1 PHE 22 HE2 0.04 0.01 -0.06 -0.04 7.38 7.33 1jhgA1 PHE 22 HZ 0.06 -0.00 -0.05 -0.04 7.32 7.28 1jhgA1 VAL 23 H -0.54 0.58 -0.04 -0.55 8.24 7.69 1jhgA1 VAL 23 HA -0.51 0.00 0.38 -0.75 4.13 3.24 1jhgA1 VAL 23 HB -0.48 0.09 0.18 -0.04 2.12 1.88 1jhgA1 VAL 23 HG13 -0.21 -0.01 -0.09 -0.04 0.97 0.61 1jhgA1 VAL 23 HG23 -1.13 0.04 0.02 -0.04 0.95 -0.16 1jhgA1 ASP 24 H -0.27 0.64 -0.18 -0.55 8.40 8.05 1jhgA1 ASP 24 HA -0.15 0.02 0.52 -0.75 4.63 4.27 1jhgA1 ASP 24 HB2 -0.13 0.11 0.14 -0.04 2.71 2.78 1jhgA1 ASP 24 HB3 -0.10 -0.05 0.06 -0.04 2.70 2.57 1jhgA1 LEU 25 H -0.22 0.59 -0.10 -0.55 8.37 8.09 1jhgA1 LEU 25 HA -0.11 0.00 0.51 -0.75 4.35 4.00 1jhgA1 LEU 25 HB2 -0.11 0.09 0.16 -0.04 1.64 1.74 1jhgA1 LEU 25 HB3 -0.26 0.09 0.22 -0.04 1.64 1.66 1jhgA1 LEU 25 HG -0.12 -0.05 -0.18 -0.04 1.64 1.25 1jhgA1 LEU 25 HD13 -0.05 -0.01 0.02 -0.04 0.93 0.85 1jhgA1 LEU 25 HD23 -0.02 -0.00 -0.02 -0.04 0.89 0.81 1jhgA1 LEU 26 H -0.46 0.70 -0.10 -0.55 8.37 7.97 1jhgA1 LEU 26 HA -0.22 -0.01 0.45 -0.75 4.35 3.82 1jhgA1 LEU 26 HB2 -0.72 0.03 0.08 -0.04 1.64 0.99 1jhgA1 LEU 26 HB3 -0.43 0.14 0.13 -0.04 1.64 1.43 1jhgA1 LEU 26 HG 0.10 -0.02 -0.14 -0.04 1.64 1.54 1jhgA1 LEU 26 HD13 -0.21 -0.03 0.03 -0.04 0.93 0.68 1jhgA1 LEU 26 HD23 0.03 0.00 -0.03 -0.04 0.89 0.85 1jhgA1 LYS 27 H -0.15 0.52 -0.18 -0.55 8.42 8.05 1jhgA1 LYS 27 HA 0.04 -0.00 0.45 -0.75 4.32 4.06 1jhgA1 LYS 27 HB2 -0.10 0.00 0.19 -0.04 1.87 1.92 1jhgA1 LYS 27 HB2 -0.10 0.00 0.19 -0.04 1.87 1.92 1jhgA1 LYS 27 HB3 -0.08 0.00 0.14 -0.04 1.79 1.82 1jhgA1 LYS 27 HB3 -0.08 0.00 0.14 -0.04 1.79 1.82 1jhgA1 LYS 27 HG2 -0.05 0.00 -0.10 -0.04 1.46 1.27 1jhgA1 LYS 27 HG2 -0.05 0.00 -0.10 -0.04 1.46 1.27 1jhgA1 LYS 27 HG3 -0.06 0.00 0.05 -0.04 1.46 1.41 1jhgA1 LYS 27 HG3 -0.06 0.00 0.05 -0.04 1.46 1.41 1jhgA1 LYS 27 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 1jhgA1 LYS 27 HD2 -0.06 0.00 -0.01 -0.04 1.69 1.58 1jhgA1 LYS 27 HD3 -0.08 0.00 0.00 -0.04 1.68 1.56 1jhgA1 LYS 27 HD3 -0.08 0.00 0.00 -0.04 1.68 1.56 1jhgA1 LYS 27 HE2 -0.09 0.04 0.06 -0.04 2.99 2.96 1jhgA1 LYS 27 HE2 -0.09 0.04 0.06 -0.04 2.99 2.96 1jhgA1 LYS 27 HE3 -0.06 0.00 -0.00 -0.04 2.99 2.89 1jhgA1 LYS 27 HE3 -0.06 0.00 -0.00 -0.04 2.99 2.89 1jhgA1 ASN 28 H -0.07 0.54 -0.21 -0.55 8.53 8.24 1jhgA1 ASN 28 HA -0.01 0.03 0.53 -0.75 4.76 4.55 1jhgA1 ASN 28 HB2 -0.05 0.00 0.16 -0.04 2.88 2.95 1jhgA1 ASN 28 HB2 -0.05 0.00 0.16 -0.04 2.88 2.95 1jhgA1 ASN 28 HB3 -0.05 0.00 0.11 -0.04 2.79 2.81 1jhgA1 ASN 28 HB3 -0.05 0.00 0.11 -0.04 2.79 2.81 1jhgA1 ASN 28 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1jhgA1 ASN 28 HD21 -0.03 -0.03 -0.01 -0.04 7.03 6.92 1jhgA1 ASN 28 HD22 -0.04 0.02 0.00 -0.04 7.74 7.68 1jhgA1 ASN 28 HD22 -0.04 0.02 0.00 -0.04 7.74 7.68 1jhgA1 ALA 29 H -0.06 0.55 -0.20 -0.55 8.40 8.14 1jhgA1 ALA 29 HA -0.02 0.03 0.44 -0.75 4.34 4.04 1jhgA1 ALA 29 HB3 -0.10 0.03 -0.08 -0.04 1.41 1.22 1jhgA1 TYR 30 H 0.05 0.70 -0.10 -0.55 8.29 8.39 1jhgA1 TYR 30 HA -0.05 -0.12 0.55 -0.75 4.56 4.19 1jhgA1 TYR 30 HB2 -0.10 0.21 0.20 -0.04 3.06 3.33 1jhgA1 TYR 30 HB3 -0.15 -0.00 0.01 -0.04 2.98 2.80 1jhgA1 TYR 30 HD2 -0.47 0.07 -0.00 -0.04 7.15 6.71 1jhgA1 TYR 30 HE2 -0.16 -0.00 -0.03 -0.04 6.85 6.61 1jhgA1 GLN 31 H 0.07 0.42 -0.27 -0.55 8.47 8.15 1jhgA1 GLN 31 HA 0.04 0.03 0.42 -0.75 4.36 4.10 1jhgA1 GLN 31 HB2 0.01 0.00 0.12 -0.04 2.15 2.23 1jhgA1 GLN 31 HB2 0.01 0.00 0.12 -0.04 2.15 2.23 1jhgA1 GLN 31 HB3 0.01 0.00 0.19 -0.04 2.02 2.18 1jhgA1 GLN 31 HB3 0.01 0.00 0.19 -0.04 2.02 2.18 1jhgA1 GLN 31 HG2 0.01 0.04 -0.33 -0.04 2.40 2.08 1jhgA1 GLN 31 HG2 0.01 0.04 -0.33 -0.04 2.40 2.08 1jhgA1 GLN 31 HG3 0.01 0.00 0.08 -0.04 2.39 2.43 1jhgA1 GLN 31 HG3 0.01 0.00 0.08 -0.04 2.39 2.43 1jhgA1 GLN 31 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1jhgA1 GLN 31 HE21 -0.01 -0.03 -0.00 -0.04 6.97 6.89 1jhgA1 GLN 31 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1jhgA1 GLN 31 HE22 -0.00 -0.01 0.01 -0.04 7.69 7.65 1jhgA1 ASN 32 H 0.05 0.29 -0.47 -0.55 8.53 7.85 1jhgA1 ASN 32 HA 0.02 0.17 0.76 -0.75 4.76 4.96 1jhgA1 ASN 32 HB2 0.01 0.03 0.12 -0.04 2.88 3.00 1jhgA1 ASN 32 HB3 0.01 -0.05 0.15 -0.04 2.79 2.85 1jhgA1 ASN 32 HD21 0.00 -0.04 -0.04 -0.04 7.03 6.92 1jhgA1 ASN 32 HD22 0.00 -0.00 0.04 -0.04 7.74 7.74 1jhgA1 ASP 33 H 0.12 0.39 -0.28 -0.55 8.40 8.09 1jhgA1 ASP 33 HA 0.28 -0.03 0.37 -0.75 4.63 4.50 1jhgA1 ASP 33 HB2 0.04 0.13 -0.19 -0.04 2.71 2.65 1jhgA1 ASP 33 HB3 0.02 -0.06 0.30 -0.04 2.70 2.92 1jhgA1 LEU 34 H 0.06 0.60 -0.13 -0.55 8.37 8.36 1jhgA1 LEU 34 HA -0.09 0.18 0.82 -0.75 4.35 4.51 1jhgA1 LEU 34 HB2 -0.03 0.04 0.02 -0.04 1.64 1.63 1jhgA1 LEU 34 HB3 -0.05 -0.08 0.13 -0.04 1.64 1.60 1jhgA1 LEU 34 HG -0.02 0.24 -0.26 -0.04 1.64 1.56 1jhgA1 LEU 34 HD13 -0.02 -0.01 -0.02 -0.04 0.93 0.84 1jhgA1 LEU 34 HD23 -0.04 -0.00 0.03 -0.04 0.89 0.84 1jhgA1 HIS 35 H 0.02 0.18 -0.19 -0.55 8.41 7.88 1jhgA1 HIS 35 HA -0.29 0.07 0.34 -0.75 4.63 3.99 1jhgA1 HIS 35 HB2 -0.81 0.04 -0.05 -0.04 3.26 2.40 1jhgA1 HIS 35 HB3 -0.98 0.03 -0.05 -0.04 3.20 2.15 1jhgA1 HIS 35 HD2 -0.05 0.02 -0.09 -0.04 6.97 6.80 1jhgA1 HIS 35 HE1 0.05 0.08 0.06 -0.04 7.75 7.90 1jhgA1 LEU 36 H -0.67 0.14 -0.20 -0.55 8.37 7.09 1jhgA1 LEU 36 HA -0.09 0.08 0.47 -0.75 4.35 4.06 1jhgA1 LEU 36 HB2 -0.31 0.00 0.08 -0.04 1.64 1.37 1jhgA1 LEU 36 HB2 -0.31 0.00 0.08 -0.04 1.64 1.37 1jhgA1 LEU 36 HB3 -0.14 0.00 0.01 -0.04 1.64 1.46 1jhgA1 LEU 36 HB3 -0.14 0.00 0.01 -0.04 1.64 1.46 1jhgA1 LEU 36 HG -0.05 0.00 -0.05 -0.04 1.64 1.50 1jhgA1 LEU 36 HG -0.05 0.00 -0.05 -0.04 1.64 1.50 1jhgA1 LEU 36 HD13 0.01 0.00 -0.02 -0.04 0.93 0.87 1jhgA1 LEU 36 HD13 0.01 0.00 -0.02 -0.04 0.93 0.87 1jhgA1 LEU 36 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1jhgA1 LEU 36 HD23 -0.03 0.00 -0.01 -0.04 0.89 0.81 1jhgA1 PRO 37 HA -0.04 0.07 0.45 -0.51 4.44 4.40 1jhgA1 PRO 37 HB2 -0.05 0.08 -0.02 -0.04 2.28 2.25 1jhgA1 PRO 37 HB3 -0.04 0.03 0.08 -0.04 2.02 2.05 1jhgA1 PRO 37 HG2 -0.08 0.09 0.08 -0.04 2.03 2.08 1jhgA1 PRO 37 HG3 -0.07 0.05 0.05 -0.04 2.03 2.03 1jhgA1 PRO 37 HD2 -0.19 -0.03 -0.21 -0.04 3.68 3.21 1jhgA1 PRO 37 HD3 -0.14 0.11 0.04 -0.04 3.65 3.62 1jhgA1 LEU 38 H -0.07 0.50 -0.30 -0.55 8.37 7.95 1jhgA1 LEU 38 HA -0.01 0.04 0.48 -0.75 4.35 4.11 1jhgA1 LEU 38 HB2 -0.05 0.06 0.07 -0.04 1.64 1.68 1jhgA1 LEU 38 HB3 -0.07 0.05 0.09 -0.04 1.64 1.68 1jhgA1 LEU 38 HG 0.03 -0.02 -0.20 -0.04 1.64 1.41 1jhgA1 LEU 38 HD13 0.01 -0.01 0.02 -0.04 0.93 0.91 1jhgA1 LEU 38 HD23 -0.12 -0.01 -0.11 -0.04 0.89 0.61 1jhgA1 LEU 39 H -0.03 0.60 -0.10 -0.55 8.37 8.30 1jhgA1 LEU 39 HA 0.09 0.01 0.52 -0.75 4.35 4.22 1jhgA1 LEU 39 HB2 0.02 0.10 0.14 -0.04 1.64 1.85 1jhgA1 LEU 39 HB3 0.06 -0.06 0.02 -0.04 1.64 1.62 1jhgA1 LEU 39 HG -0.00 0.06 0.06 -0.04 1.64 1.71 1jhgA1 LEU 39 HD13 0.05 -0.02 -0.06 -0.04 0.93 0.87 1jhgA1 LEU 39 HD23 0.17 -0.02 -0.02 -0.04 0.89 0.98 1jhgA1 ASN 40 H -0.00 0.47 -0.22 -0.55 8.53 8.23 1jhgA1 ASN 40 HA 0.01 0.03 0.48 -0.75 4.76 4.53 1jhgA1 ASN 40 HB2 -0.01 0.07 0.17 -0.04 2.88 3.07 1jhgA1 ASN 40 HB3 -0.00 -0.03 0.01 -0.04 2.79 2.73 1jhgA1 ASN 40 HD21 -0.01 -0.05 -0.05 -0.04 7.03 6.87 1jhgA1 ASN 40 HD22 -0.02 -0.02 -0.05 -0.04 7.74 7.61 1jhgA1 LEU 41 H 0.01 0.39 -0.26 -0.55 8.37 7.96 1jhgA1 LEU 41 HA 0.01 0.01 0.47 -0.75 4.35 4.09 1jhgA1 LEU 41 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 1jhgA1 LEU 41 HB2 0.01 0.00 0.14 -0.04 1.64 1.75 1jhgA1 LEU 41 HB3 0.02 0.00 0.19 -0.04 1.64 1.82 1jhgA1 LEU 41 HB3 0.02 0.00 0.19 -0.04 1.64 1.82 1jhgA1 LEU 41 HG 0.01 0.00 0.04 -0.04 1.64 1.65 1jhgA1 LEU 41 HG 0.01 0.00 0.04 -0.04 1.64 1.65 1jhgA1 LEU 41 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1jhgA1 LEU 41 HD13 0.00 0.00 -0.01 -0.04 0.93 0.88 1jhgA1 LEU 41 HD23 0.04 0.00 -0.22 -0.04 0.89 0.66 1jhgA1 LEU 41 HD23 0.04 0.00 -0.22 -0.04 0.89 0.66 1jhgA1 MET 42 H 0.05 0.47 -0.07 -0.55 8.47 8.38 1jhgA1 MET 42 HA 0.05 0.04 0.36 -0.75 4.52 4.21 1jhgA1 MET 42 HB2 0.16 0.02 0.06 -0.04 2.15 2.35 1jhgA1 MET 42 HB3 0.10 -0.08 0.05 -0.04 2.03 2.06 1jhgA1 MET 42 HG2 0.10 0.16 0.08 -0.04 2.63 2.94 1jhgA1 MET 42 HG3 0.28 -0.08 -0.01 -0.04 2.56 2.72 1jhgA1 MET 42 HE3 0.13 -0.02 0.02 -0.04 2.10 2.19 1jhgA1 LEU 43 H 0.04 0.39 -0.25 -0.55 8.37 8.01 1jhgA1 LEU 43 HA 0.01 0.07 0.90 -0.75 4.35 4.57 1jhgA1 LEU 43 HB2 0.04 0.18 0.03 -0.04 1.64 1.85 1jhgA1 LEU 43 HB3 0.03 -0.13 0.03 -0.04 1.64 1.53 1jhgA1 LEU 43 HG 0.07 -0.01 -0.15 -0.04 1.64 1.51 1jhgA1 LEU 43 HD13 0.08 -0.01 -0.07 -0.04 0.93 0.89 1jhgA1 LEU 43 HD23 0.01 0.00 -0.03 -0.04 0.89 0.83 1jhgA1 THR 44 H 0.01 0.04 0.16 -0.55 8.28 7.94 1jhgA1 THR 44 HA 0.01 0.31 0.78 -0.75 4.39 4.74 1jhgA1 THR 44 HB 0.00 0.02 0.15 -0.04 4.32 4.45 1jhgA1 THR 44 HG23 0.00 0.05 0.03 -0.04 1.22 1.25 1jhgA1 PRO 45 HA 0.01 0.14 0.41 -0.51 4.44 4.49 1jhgA1 PRO 45 HB2 0.01 -0.01 0.08 -0.04 2.28 2.32 1jhgA1 PRO 45 HB3 0.01 0.07 0.09 -0.04 2.02 2.15 1jhgA1 PRO 45 HG2 0.01 0.06 0.11 -0.04 2.03 2.16 1jhgA1 PRO 45 HG3 0.01 0.11 0.10 -0.04 2.03 2.21 1jhgA1 PRO 45 HD2 0.01 0.06 0.25 -0.04 3.68 3.96 1jhgA1 PRO 45 HD3 0.01 0.29 0.25 -0.04 3.65 4.16 1jhgA1 ASP 46 H 0.01 0.18 -0.12 -0.55 8.40 7.91 1jhgA1 ASP 46 HA 0.01 0.11 0.44 -0.75 4.63 4.44 1jhgA1 ASP 46 HB2 0.00 -0.01 0.08 -0.04 2.71 2.74 1jhgA1 ASP 46 HB3 0.00 0.04 0.01 -0.04 2.70 2.72 1jhgA1 GLU 47 H 0.01 0.11 -0.35 -0.55 8.60 7.82 1jhgA1 GLU 47 HA 0.01 0.07 0.52 -0.75 4.29 4.14 1jhgA1 GLU 47 HB2 0.01 0.00 0.15 -0.04 2.09 2.22 1jhgA1 GLU 47 HB2 0.01 0.00 0.15 -0.04 2.09 2.22 1jhgA1 GLU 47 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1jhgA1 GLU 47 HB3 0.01 0.00 0.07 -0.04 1.99 2.03 1jhgA1 GLU 47 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1jhgA1 GLU 47 HG2 -0.00 0.00 0.02 -0.04 2.34 2.32 1jhgA1 GLU 47 HG3 0.00 -0.13 0.03 -0.04 2.34 2.20 1jhgA1 GLU 47 HG3 0.00 -0.13 0.03 -0.04 2.34 2.20 1jhgA1 ARG 48 H 0.02 0.50 -0.12 -0.55 8.46 8.31 1jhgA1 ARG 48 HA 0.04 0.04 0.49 -0.75 4.34 4.15 1jhgA1 ARG 48 HB2 0.02 0.11 0.14 -0.04 1.90 2.13 1jhgA1 ARG 48 HB3 0.03 -0.02 -0.01 -0.04 1.80 1.76 1jhgA1 ARG 48 HG2 0.04 -0.04 -0.04 -0.04 1.67 1.60 1jhgA1 ARG 48 HG3 0.03 0.12 -0.09 -0.04 1.67 1.69 1jhgA1 ARG 48 HD2 0.03 -0.04 -0.06 -0.04 3.22 3.10 1jhgA1 ARG 48 HD3 0.03 0.06 -0.16 -0.04 3.22 3.11 1jhgA1 GLU 49 H 0.02 0.50 -0.20 -0.55 8.60 8.37 1jhgA1 GLU 49 HA 0.02 0.04 0.42 -0.75 4.29 4.02 1jhgA1 GLU 49 HB2 0.01 0.05 0.12 -0.04 2.09 2.23 1jhgA1 GLU 49 HB3 0.01 0.09 0.14 -0.04 1.99 2.19 1jhgA1 GLU 49 HG2 0.01 -0.02 -0.15 -0.04 2.34 2.13 1jhgA1 GLU 49 HG3 0.01 -0.00 0.04 -0.04 2.34 2.35 1jhgA1 ALA 50 H 0.01 0.50 -0.18 -0.55 8.40 8.19 1jhgA1 ALA 50 HA 0.01 0.00 0.44 -0.75 4.34 4.04 1jhgA1 ALA 50 HB3 0.01 0.02 0.14 -0.04 1.41 1.54 1jhgA1 LEU 51 H 0.03 0.55 -0.22 -0.55 8.37 8.18 1jhgA1 LEU 51 HA 0.04 -0.01 0.30 -0.75 4.35 3.93 1jhgA1 LEU 51 HB2 0.05 0.11 0.16 -0.04 1.64 1.92 1jhgA1 LEU 51 HB3 0.06 -0.03 0.02 -0.04 1.64 1.66 1jhgA1 LEU 51 HG 0.04 0.03 0.05 -0.04 1.64 1.71 1jhgA1 LEU 51 HD13 0.07 -0.01 -0.05 -0.04 0.93 0.90 1jhgA1 LEU 51 HD23 0.06 -0.01 -0.01 -0.04 0.89 0.88 1jhgA1 GLY 52 H 0.03 0.52 -0.16 -0.55 8.43 8.28 1jhgA1 GLY 52 HA2 0.03 0.02 0.48 -0.51 4.01 4.03 1jhgA1 GLY 52 HA3 0.03 0.07 0.33 -0.51 4.01 3.93 1jhgA1 THR 53 H 0.02 0.57 -0.14 -0.55 8.28 8.18 1jhgA1 THR 53 HA 0.01 0.03 0.50 -0.75 4.39 4.18 1jhgA1 THR 53 HB 0.01 0.08 0.15 -0.04 4.32 4.52 1jhgA1 THR 53 HG23 0.01 -0.02 -0.08 -0.04 1.22 1.09 1jhgA1 ARG 54 H 0.02 0.67 -0.08 -0.55 8.46 8.52 1jhgA1 ARG 54 HA 0.02 -0.04 0.47 -0.75 4.34 4.03 1jhgA1 ARG 54 HB2 0.03 0.13 0.14 -0.04 1.90 2.16 1jhgA1 ARG 54 HB3 0.03 -0.05 0.02 -0.04 1.80 1.76 1jhgA1 ARG 54 HG2 0.01 -0.08 0.02 -0.04 1.67 1.58 1jhgA1 ARG 54 HG3 0.02 0.24 0.07 -0.04 1.67 1.95 1jhgA1 ARG 54 HD2 0.02 0.01 -0.10 -0.04 3.22 3.12 1jhgA1 ARG 54 HD3 0.02 -0.02 -0.03 -0.04 3.22 3.14 1jhgA1 VAL 55 H 0.03 0.53 -0.22 -0.55 8.24 8.03 1jhgA1 VAL 55 HA 0.03 0.01 0.50 -0.75 4.13 3.92 1jhgA1 VAL 55 HB 0.03 0.15 0.16 -0.04 2.12 2.41 1jhgA1 VAL 55 HG13 0.01 -0.01 -0.09 -0.04 0.97 0.84 1jhgA1 VAL 55 HG23 0.05 0.03 0.05 -0.04 0.95 1.04 1jhgA1 ARG 56 H 0.01 0.42 -0.17 -0.55 8.46 8.18 1jhgA1 ARG 56 HA 0.00 0.04 0.49 -0.75 4.34 4.12 1jhgA1 ARG 56 HB2 0.01 0.00 0.17 -0.04 1.90 2.04 1jhgA1 ARG 56 HB2 0.01 0.00 0.17 -0.04 1.90 2.04 1jhgA1 ARG 56 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 1jhgA1 ARG 56 HB3 0.00 0.00 -0.01 -0.04 1.80 1.75 1jhgA1 ARG 56 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 1jhgA1 ARG 56 HG2 0.01 0.01 0.07 -0.04 1.67 1.72 1jhgA1 ARG 56 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1jhgA1 ARG 56 HG3 0.01 0.01 0.05 -0.04 1.67 1.69 1jhgA1 ARG 56 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 1jhgA1 ARG 56 HD2 0.00 0.00 0.03 -0.04 3.22 3.21 1jhgA1 ARG 56 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1jhgA1 ARG 56 HD3 0.00 -0.00 0.01 -0.04 3.22 3.19 1jhgA1 ILE 57 H 0.01 0.59 -0.13 -0.55 8.25 8.17 1jhgA1 ILE 57 HA 0.00 -0.01 0.49 -0.75 4.18 3.91 1jhgA1 ILE 57 HB 0.01 0.13 0.18 -0.04 1.89 2.18 1jhgA1 ILE 57 HG12 0.01 -0.07 -0.02 -0.04 1.49 1.36 1jhgA1 ILE 57 HG13 0.01 0.20 0.03 -0.04 1.21 1.41 1jhgA1 ILE 57 HG23 0.01 -0.02 -0.12 -0.04 0.93 0.75 1jhgA1 ILE 57 HD13 0.01 -0.03 -0.14 -0.04 0.88 0.67 1jhgA1 ILE 58 H 0.01 0.64 -0.11 -0.55 8.25 8.24 1jhgA1 ILE 58 HA 0.01 -0.02 0.40 -0.75 4.18 3.82 1jhgA1 ILE 58 HB 0.02 0.12 0.16 -0.04 1.89 2.15 1jhgA1 ILE 58 HG12 0.02 0.12 0.09 -0.04 1.49 1.68 1jhgA1 ILE 58 HG13 0.04 -0.03 -0.00 -0.04 1.21 1.17 1jhgA1 ILE 58 HG23 0.02 -0.01 -0.13 -0.04 0.93 0.77 1jhgA1 ILE 58 HD13 0.02 -0.02 -0.03 -0.04 0.88 0.81 1jhgA1 GLU 59 H 0.00 0.63 -0.14 -0.55 8.60 8.54 1jhgA1 GLU 59 HA -0.02 0.03 0.39 -0.75 4.29 3.94 1jhgA1 GLU 59 HB2 -0.02 0.04 0.12 -0.04 2.09 2.19 1jhgA1 GLU 59 HB3 -0.01 0.07 0.19 -0.04 1.99 2.20 1jhgA1 GLU 59 HG2 -0.02 -0.08 -0.24 -0.04 2.34 1.96 1jhgA1 GLU 59 HG3 -0.03 0.08 -0.01 -0.04 2.34 2.34 1jhgA1 GLU 60 H -0.00 0.58 -0.20 -0.55 8.60 8.44 1jhgA1 GLU 60 HA -0.01 -0.01 0.49 -0.75 4.29 4.00 1jhgA1 GLU 60 HB2 0.00 0.12 0.15 -0.04 2.09 2.32 1jhgA1 GLU 60 HB3 -0.00 -0.12 0.04 -0.04 1.99 1.86 1jhgA1 GLU 60 HG2 -0.00 0.19 0.08 -0.04 2.34 2.57 1jhgA1 GLU 60 HG3 -0.00 -0.05 0.00 -0.04 2.34 2.25 1jhgA1 LEU 61 H 0.00 0.60 -0.13 -0.55 8.37 8.30 1jhgA1 LEU 61 HA 0.00 0.00 0.49 -0.75 4.35 4.08 1jhgA1 LEU 61 HB2 0.01 0.12 0.14 -0.04 1.64 1.86 1jhgA1 LEU 61 HB3 0.01 -0.03 0.01 -0.04 1.64 1.58 1jhgA1 LEU 61 HG 0.00 0.14 0.01 -0.04 1.64 1.76 1jhgA1 LEU 61 HD13 0.01 -0.02 -0.15 -0.04 0.93 0.73 1jhgA1 LEU 61 HD23 0.00 -0.03 -0.03 -0.04 0.89 0.80 1jhgA1 LEU 62 H -0.00 0.56 -0.19 -0.55 8.37 8.19 1jhgA1 LEU 62 HA 0.00 0.02 0.34 -0.75 4.35 3.95 1jhgA1 LEU 62 HB2 -0.01 0.12 0.11 -0.04 1.64 1.82 1jhgA1 LEU 62 HB3 -0.01 -0.04 -0.02 -0.04 1.64 1.53 1jhgA1 LEU 62 HG 0.01 0.06 0.02 -0.04 1.64 1.69 1jhgA1 LEU 62 HD13 -0.01 -0.02 -0.16 -0.04 0.93 0.69 1jhgA1 LEU 62 HD23 0.01 -0.02 -0.03 -0.04 0.89 0.81 1jhgA1 ARG 63 H -0.01 0.37 -0.23 -0.55 8.46 8.04 1jhgA1 ARG 63 HA -0.01 0.06 0.40 -0.75 4.34 4.03 1jhgA1 ARG 63 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 1jhgA1 ARG 63 HB2 -0.01 0.00 0.12 -0.04 1.90 1.97 1jhgA1 ARG 63 HB3 -0.01 0.00 0.15 -0.04 1.80 1.90 1jhgA1 ARG 63 HB3 -0.01 0.00 0.15 -0.04 1.80 1.90 1jhgA1 ARG 63 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.51 1jhgA1 ARG 63 HG2 -0.01 0.00 -0.11 -0.04 1.67 1.51 1jhgA1 ARG 63 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 1jhgA1 ARG 63 HG3 -0.01 0.03 0.04 -0.04 1.67 1.69 1jhgA1 ARG 63 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1jhgA1 ARG 63 HD2 -0.01 0.00 -0.01 -0.04 3.22 3.16 1jhgA1 ARG 63 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1jhgA1 ARG 63 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1jhgA1 GLY 64 H -0.00 0.46 -0.15 -0.55 8.43 8.19 1jhgA1 GLY 64 HA2 -0.00 0.04 0.24 -0.51 4.01 3.78 1jhgA1 GLY 64 HA3 -0.00 0.13 0.29 -0.51 4.01 3.92 1jhgA1 GLU 65 H -0.00 0.06 -0.15 -0.55 8.60 7.96 1jhgA1 GLU 65 HA -0.00 0.15 0.65 -0.75 4.29 4.34 1jhgA1 GLU 65 HB2 -0.00 0.07 -0.01 -0.04 2.09 2.10 1jhgA1 GLU 65 HB3 -0.00 -0.04 0.07 -0.04 1.99 1.98 1jhgA1 GLU 65 HG2 -0.00 -0.00 -0.05 -0.04 2.34 2.24 1jhgA1 GLU 65 HG3 -0.00 -0.04 -0.31 -0.04 2.34 1.95 1jhgA1 MET 66 H -0.00 0.09 0.04 -0.55 8.47 8.05 1jhgA1 MET 66 HA -0.00 0.04 0.54 -0.75 4.52 4.34 1jhgA1 MET 66 HB2 -0.00 0.00 0.01 -0.04 2.15 2.12 1jhgA1 MET 66 HB2 -0.00 0.00 0.01 -0.04 2.15 2.12 1jhgA1 MET 66 HB3 -0.00 0.00 -0.07 -0.04 2.03 1.92 1jhgA1 MET 66 HB3 -0.00 0.00 -0.07 -0.04 2.03 1.92 1jhgA1 MET 66 HG2 -0.00 0.00 -0.07 -0.04 2.63 2.51 1jhgA1 MET 66 HG2 -0.00 0.00 -0.07 -0.04 2.63 2.51 1jhgA1 MET 66 HG3 -0.00 0.00 -0.09 -0.04 2.56 2.43 1jhgA1 MET 66 HG3 -0.00 0.00 -0.09 -0.04 2.56 2.43 1jhgA1 MET 66 HE3 -0.00 -0.00 -0.06 -0.04 2.10 1.99 1jhgA1 MET 66 HE3 -0.00 -0.00 -0.06 -0.04 2.10 1.99 1jhgA1 SER 67 H -0.00 0.09 0.15 -0.55 8.46 8.16 1jhgA1 SER 67 HA 0.00 0.26 0.58 -0.75 4.49 4.58 1jhgA1 SER 67 HB2 0.00 -0.03 0.16 -0.04 3.95 4.03 1jhgA1 SER 67 HB3 -0.00 0.17 0.12 -0.04 3.93 4.18 1jhgA1 GLN 68 H 0.00 0.22 0.14 -0.55 8.47 8.28 1jhgA1 GLN 68 HA 0.00 0.16 0.38 -0.75 4.36 4.15 1jhgA1 GLN 68 HB2 0.00 -0.01 0.13 -0.04 2.15 2.23 1jhgA1 GLN 68 HB3 0.00 -0.00 0.04 -0.04 2.02 2.02 1jhgA1 GLN 68 HG2 0.00 0.06 -0.02 -0.04 2.40 2.40 1jhgA1 GLN 68 HG3 0.00 0.03 0.05 -0.04 2.39 2.43 1jhgA1 GLN 68 HE21 0.00 0.01 -0.03 -0.04 6.97 6.91 1jhgA1 GLN 68 HE22 0.00 0.08 -0.02 -0.04 7.69 7.71 1jhgA1 ARG 69 H 0.00 0.11 -0.13 -0.55 8.46 7.88 1jhgA1 ARG 69 HA 0.00 0.10 0.39 -0.75 4.34 4.08 1jhgA1 ARG 69 HB2 0.00 0.06 0.08 -0.04 1.90 2.00 1jhgA1 ARG 69 HB3 0.00 0.01 0.07 -0.04 1.80 1.84 1jhgA1 ARG 69 HG2 0.00 -0.15 0.03 -0.04 1.67 1.51 1jhgA1 ARG 69 HG3 0.00 0.07 -0.14 -0.04 1.67 1.56 1jhgA1 ARG 69 HD2 0.00 0.04 -0.00 -0.04 3.22 3.21 1jhgA1 ARG 69 HD3 0.00 -0.01 0.02 -0.04 3.22 3.19 1jhgA1 GLU 70 H 0.00 0.02 -0.39 -0.55 8.60 7.68 1jhgA1 GLU 70 HA 0.00 0.10 0.50 -0.75 4.29 4.13 1jhgA1 GLU 70 HB2 -0.00 -0.05 0.11 -0.04 2.09 2.11 1jhgA1 GLU 70 HB3 -0.00 0.08 0.10 -0.04 1.99 2.13 1jhgA1 GLU 70 HG2 -0.00 0.02 -0.05 -0.04 2.34 2.27 1jhgA1 GLU 70 HG3 -0.00 0.02 0.05 -0.04 2.34 2.37 1jhgA1 LEU 71 H 0.00 0.48 -0.26 -0.55 8.37 8.05 1jhgA1 LEU 71 HA 0.00 0.04 0.36 -0.75 4.35 3.99 1jhgA1 LEU 71 HB2 0.00 0.08 0.13 -0.04 1.64 1.81 1jhgA1 LEU 71 HB3 0.00 -0.03 -0.14 -0.04 1.64 1.43 1jhgA1 LEU 71 HG 0.00 0.08 -0.15 -0.04 1.64 1.53 1jhgA1 LEU 71 HD13 0.00 -0.02 -0.08 -0.04 0.93 0.79 1jhgA1 LEU 71 HD23 0.00 -0.01 -0.03 -0.04 0.89 0.81 1jhgA1 LYS 72 H 0.00 0.45 -0.22 -0.55 8.42 8.09 1jhgA1 LYS 72 HA 0.00 0.19 0.49 -0.75 4.32 4.25 1jhgA1 LYS 72 HB2 0.00 -0.08 0.05 -0.04 1.87 1.80 1jhgA1 LYS 72 HB3 0.00 0.11 0.16 -0.04 1.79 2.02 1jhgA1 LYS 72 HG2 0.00 0.04 -0.44 -0.04 1.46 1.02 1jhgA1 LYS 72 HG3 0.00 0.09 -0.08 -0.04 1.46 1.43 1jhgA1 LYS 72 HD2 0.00 -0.20 0.03 -0.04 1.69 1.47 1jhgA1 LYS 72 HD3 0.00 0.00 0.01 -0.04 1.68 1.65 1jhgA1 LYS 72 HE2 0.00 0.02 -0.03 -0.04 2.99 2.94 1jhgA1 LYS 72 HE3 0.00 0.06 -0.10 -0.04 2.99 2.91 1jhgA1 ASN 73 H 0.00 0.40 -0.23 -0.55 8.53 8.16 1jhgA1 ASN 73 HA 0.00 0.07 0.50 -0.75 4.76 4.57 1jhgA1 ASN 73 HB2 0.00 0.07 0.15 -0.04 2.88 3.06 1jhgA1 ASN 73 HB3 0.00 -0.00 0.04 -0.04 2.79 2.79 1jhgA1 ASN 73 HD21 0.00 -0.09 -0.00 -0.04 7.03 6.90 1jhgA1 ASN 73 HD22 0.00 0.12 -0.00 -0.04 7.74 7.82 1jhgA1 GLU 74 H 0.00 0.41 -0.17 -0.55 8.60 8.29 1jhgA1 GLU 74 HA 0.00 0.07 0.55 -0.75 4.29 4.16 1jhgA1 GLU 74 HB2 0.00 -0.01 0.06 -0.04 2.09 2.11 1jhgA1 GLU 74 HB3 0.00 -0.02 -0.00 -0.04 1.99 1.92 1jhgA1 LEU 75 H 0.00 0.51 -0.03 -0.55 8.37 8.30 1jhgA1 LEU 75 HA 0.00 0.17 0.79 -0.75 4.35 4.55 1jhgA1 LEU 75 HB2 0.00 -0.01 0.07 -0.04 1.64 1.66 1jhgA1 LEU 75 HB3 0.00 -0.04 0.08 -0.04 1.64 1.64 1jhgA1 LEU 75 HG 0.00 0.05 0.03 -0.04 1.64 1.68 1jhgA1 LEU 75 HD13 0.00 -0.01 -0.10 -0.04 0.93 0.79 1jhgA1 LEU 75 HD23 0.00 0.01 -0.11 -0.04 0.89 0.75 1jhgA1 GLY 76 H 0.00 0.33 -0.15 -0.55 8.43 8.07 1jhgA1 GLY 76 HA2 0.00 0.07 0.27 -0.51 4.01 3.84 1jhgA1 GLY 76 HA3 0.00 0.05 0.45 -0.51 4.01 4.01 1jhgA1 ALA 77 H 0.00 0.07 -0.26 -0.55 8.40 7.67 1jhgA1 ALA 77 HA 0.00 0.09 0.56 -0.75 4.34 4.23 1jhgA1 ALA 77 HB3 0.00 0.00 -0.04 -0.04 1.41 1.34 1jhgA1 GLY 78 H 0.00 0.12 0.16 -0.55 8.43 8.16 1jhgA1 GLY 78 HA2 0.00 0.17 0.50 -0.51 4.01 4.17 1jhgA1 GLY 78 HA3 0.00 -0.01 0.35 -0.51 4.01 3.84 1jhgA1 ILE 79 H 0.00 0.22 0.16 -0.55 8.25 8.08 1jhgA1 ILE 79 HA 0.00 0.11 0.39 -0.75 4.18 3.92 1jhgA1 ILE 79 HB -0.00 -0.00 0.15 -0.04 1.89 2.00 1jhgA1 ILE 79 HG12 0.00 0.02 0.09 -0.04 1.49 1.56 1jhgA1 ILE 79 HG13 -0.00 0.05 0.03 -0.04 1.21 1.25 1jhgA1 ILE 79 HG23 -0.00 0.02 -0.10 -0.04 0.93 0.81 1jhgA1 ILE 79 HD13 0.00 0.01 -0.08 -0.04 0.88 0.77 1jhgA1 ALA 80 H -0.00 0.10 -0.16 -0.55 8.40 7.79 1jhgA1 ALA 80 HA -0.00 0.10 0.30 -0.75 4.34 3.99 1jhgA1 ALA 80 HB3 -0.00 0.03 0.04 -0.04 1.41 1.44 1jhgA1 THR 81 H -0.00 0.09 -0.35 -0.55 8.28 7.47 1jhgA1 THR 81 HA -0.00 0.08 0.40 -0.75 4.39 4.12 1jhgA1 THR 81 HB 0.00 0.12 0.07 -0.04 4.32 4.48 1jhgA1 THR 81 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 1jhgA1 ILE 82 H 0.00 0.46 -0.16 -0.55 8.25 8.00 1jhgA1 ILE 82 HA 0.00 0.07 0.39 -0.75 4.18 3.89 1jhgA1 ILE 82 HB 0.00 0.04 0.10 -0.04 1.89 1.99 1jhgA1 ILE 82 HG12 0.00 0.01 -0.08 -0.04 1.49 1.38 1jhgA1 ILE 82 HG13 0.00 -0.00 -0.12 -0.04 1.21 1.04 1jhgA1 ILE 82 HG23 0.00 -0.01 -0.09 -0.04 0.93 0.79 1jhgA1 ILE 82 HD13 0.00 0.00 -0.22 -0.04 0.88 0.63 1jhgA1 THR 83 H 0.00 0.57 -0.17 -0.55 8.28 8.13 1jhgA1 THR 83 HA 0.00 0.01 0.37 -0.75 4.39 4.02 1jhgA1 THR 83 HB -0.00 0.10 0.13 -0.04 4.32 4.51 1jhgA1 THR 83 HG23 -0.00 -0.01 -0.07 -0.04 1.22 1.10 1jhgA1 ARG 84 H -0.00 0.44 -0.22 -0.55 8.46 8.13 1jhgA1 ARG 84 HA -0.00 0.01 0.42 -0.75 4.34 4.01 1jhgA1 ARG 84 HB2 -0.00 0.14 0.18 -0.04 1.90 2.17 1jhgA1 ARG 84 HB3 -0.00 -0.02 -0.04 -0.04 1.80 1.69 1jhgA1 ARG 84 HG2 -0.01 -0.03 0.04 -0.04 1.67 1.63 1jhgA1 ARG 84 HG3 -0.00 0.11 0.07 -0.04 1.67 1.80 1jhgA1 ARG 84 HD2 -0.01 -0.05 -0.04 -0.04 3.22 3.08 1jhgA1 ARG 84 HD3 -0.01 0.01 -0.01 -0.04 3.22 3.17 1jhgA1 GLY 85 H 0.00 0.46 -0.20 -0.55 8.43 8.15 1jhgA1 GLY 85 HA2 0.01 0.02 0.43 -0.51 4.01 3.96 1jhgA1 GLY 85 HA3 0.01 0.07 0.30 -0.51 4.01 3.88 1jhgA1 SER 86 H 0.01 0.59 -0.08 -0.55 8.46 8.43 1jhgA1 SER 86 HA 0.01 0.05 0.44 -0.75 4.49 4.24 1jhgA1 SER 86 HB2 0.00 0.01 0.08 -0.04 3.95 4.00 1jhgA1 SER 86 HB3 0.00 0.04 0.15 -0.04 3.93 4.08 1jhgA1 ASN 87 H 0.00 0.66 -0.08 -0.55 8.53 8.57 1jhgA1 ASN 87 HA 0.00 0.01 0.44 -0.75 4.76 4.46 1jhgA1 ASN 87 HB2 0.00 0.10 0.15 -0.04 2.88 3.08 1jhgA1 ASN 87 HB3 0.00 -0.04 -0.00 -0.04 2.79 2.71 1jhgA1 ASN 87 HD21 -0.00 -0.07 -0.04 -0.04 7.03 6.88 1jhgA1 ASN 87 HD22 -0.00 -0.02 -0.06 -0.04 7.74 7.62 1jhgA1 SER 88 H 0.01 0.52 -0.26 -0.55 8.46 8.18 1jhgA1 SER 88 HA 0.01 0.02 0.41 -0.75 4.49 4.17 1jhgA1 SER 88 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 1jhgA1 SER 88 HB2 0.00 0.00 0.13 -0.04 3.95 4.04 1jhgA1 SER 88 HB3 0.01 0.00 0.11 -0.04 3.93 4.02 1jhgA1 SER 88 HB3 0.01 0.00 0.11 -0.04 3.93 4.02 1jhgA1 LEU 89 H 0.02 0.53 -0.17 -0.55 8.37 8.20 1jhgA1 LEU 89 HA 0.03 0.01 0.46 -0.75 4.35 4.09 1jhgA1 LEU 89 HB2 0.02 0.07 0.13 -0.04 1.64 1.82 1jhgA1 LEU 89 HB3 0.02 0.08 0.15 -0.04 1.64 1.84 1jhgA1 LEU 89 HG 0.02 0.01 -0.09 -0.04 1.64 1.54 1jhgA1 LEU 89 HD13 0.04 -0.02 0.02 -0.04 0.93 0.93 1jhgA1 LEU 89 HD23 0.02 -0.01 -0.05 -0.04 0.89 0.81 1jhgA1 LYS 90 H 0.01 0.42 -0.23 -0.55 8.42 8.06 1jhgA1 LYS 90 HA 0.01 0.05 0.41 -0.75 4.32 4.04 1jhgA1 LYS 90 HB2 0.01 0.08 0.16 -0.04 1.87 2.08 1jhgA1 LYS 90 HB3 0.01 -0.05 -0.02 -0.04 1.79 1.69 1jhgA1 LYS 90 HG2 0.01 -0.02 0.04 -0.04 1.46 1.45 1jhgA1 LYS 90 HG3 0.01 0.03 0.02 -0.04 1.46 1.48 1jhgA1 LYS 90 HD2 0.01 -0.02 -0.01 -0.04 1.69 1.63 1jhgA1 LYS 90 HD3 0.01 -0.04 -0.01 -0.04 1.68 1.60 1jhgA1 LYS 90 HE2 0.01 -0.02 -0.03 -0.04 2.99 2.91 1jhgA1 LYS 90 HE3 0.01 0.12 -0.11 -0.04 2.99 2.97 1jhgA1 ALA 91 H 0.01 0.28 -0.45 -0.55 8.40 7.69 1jhgA1 ALA 91 HA 0.01 0.06 0.63 -0.75 4.34 4.29 1jhgA1 ALA 91 HB3 0.01 -0.02 0.09 -0.04 1.41 1.45 1jhgA1 ALA 92 H 0.02 0.25 -0.41 -0.55 8.40 7.71 1jhgA1 ALA 92 HA 0.03 0.00 0.36 -0.75 4.34 3.98 1jhgA1 ALA 92 HB3 0.04 0.01 0.07 -0.04 1.41 1.50 1jhgA1 PRO 93 HA 0.02 0.10 0.52 -0.51 4.44 4.56 1jhgA1 PRO 93 HB2 0.02 -0.22 0.08 -0.04 2.28 2.12 1jhgA1 PRO 93 HB3 0.01 0.05 0.15 -0.04 2.02 2.19 1jhgA1 PRO 93 HG2 0.02 0.02 0.11 -0.04 2.03 2.14 1jhgA1 PRO 93 HG3 0.02 0.10 0.12 -0.04 2.03 2.23 1jhgA1 PRO 93 HD2 0.03 0.06 0.22 -0.04 3.68 3.95 1jhgA1 PRO 93 HD3 0.03 0.22 0.22 -0.04 3.65 4.08 1jhgA1 VAL 94 H 0.02 0.19 0.22 -0.55 8.24 8.12 1jhgA1 VAL 94 HA 0.03 0.16 0.42 -0.75 4.13 3.99 1jhgA1 VAL 94 HB 0.02 -0.05 0.15 -0.04 2.12 2.20 1jhgA1 VAL 94 HG13 0.03 0.01 -0.08 -0.04 0.97 0.88 1jhgA1 VAL 94 HG23 0.02 0.04 0.10 -0.04 0.95 1.07 1jhgA1 GLU 95 H 0.03 0.09 -0.20 -0.55 8.60 7.97 1jhgA1 GLU 95 HA 0.05 0.09 0.40 -0.75 4.29 4.08 1jhgA1 GLU 95 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1jhgA1 GLU 95 HB2 0.02 0.00 0.07 -0.04 2.09 2.14 1jhgA1 GLU 95 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 1jhgA1 GLU 95 HB3 0.01 0.00 0.08 -0.04 1.99 2.05 1jhgA1 GLU 95 HG2 -0.00 0.00 -0.09 -0.04 2.34 2.20 1jhgA1 GLU 95 HG2 -0.00 0.00 -0.09 -0.04 2.34 2.20 1jhgA1 GLU 95 HG3 -0.03 0.04 -0.18 -0.04 2.34 2.13 1jhgA1 GLU 95 HG3 -0.03 0.04 -0.18 -0.04 2.34 2.13 1jhgA1 LEU 96 H 0.05 0.14 -0.31 -0.55 8.37 7.70 1jhgA1 LEU 96 HA 0.14 0.06 0.67 -0.75 4.35 4.48 1jhgA1 LEU 96 HB2 0.04 -0.05 0.09 -0.04 1.64 1.68 1jhgA1 LEU 96 HB3 0.07 0.18 0.10 -0.04 1.64 1.95 1jhgA1 LEU 96 HG 0.17 0.01 -0.25 -0.04 1.64 1.52 1jhgA1 LEU 96 HD13 0.16 -0.01 0.03 -0.04 0.93 1.07 1jhgA1 LEU 96 HD23 0.08 0.01 -0.02 -0.04 0.89 0.92 1jhgA1 ARG 97 H 0.08 0.46 -0.12 -0.55 8.46 8.32 1jhgA1 ARG 97 HA 0.08 0.03 0.38 -0.75 4.34 4.08 1jhgA1 ARG 97 HB2 0.05 0.00 0.05 -0.04 1.90 1.96 1jhgA1 ARG 97 HB2 0.05 0.00 0.05 -0.04 1.90 1.96 1jhgA1 ARG 97 HB3 0.05 0.00 0.07 -0.04 1.80 1.87 1jhgA1 ARG 97 HB3 0.05 0.00 0.07 -0.04 1.80 1.87 1jhgA1 ARG 97 HG2 0.03 0.00 -0.08 -0.04 1.67 1.58 1jhgA1 ARG 97 HG2 0.03 0.00 -0.08 -0.04 1.67 1.58 1jhgA1 ARG 97 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 1jhgA1 ARG 97 HG3 0.04 -0.01 0.02 -0.04 1.67 1.67 1jhgA1 ARG 97 HD2 0.02 0.00 -0.06 -0.04 3.22 3.15 1jhgA1 ARG 97 HD2 0.02 0.00 -0.06 -0.04 3.22 3.15 1jhgA1 ARG 97 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 1jhgA1 ARG 97 HD3 0.03 0.00 -0.03 -0.04 3.22 3.18 1jhgA1 GLN 98 H 0.09 0.60 -0.12 -0.55 8.47 8.49 1jhgA1 GLN 98 HA 0.05 0.06 0.44 -0.75 4.36 4.16 1jhgA1 GLN 98 HB2 0.09 0.04 0.13 -0.04 2.15 2.36 1jhgA1 GLN 98 HB3 0.07 -0.02 0.01 -0.04 2.02 2.04 1jhgA1 GLN 98 HG2 0.04 -0.01 0.02 -0.04 2.40 2.41 1jhgA1 GLN 98 HG3 0.05 0.07 0.06 -0.04 2.39 2.53 1jhgA1 GLN 98 HE21 0.03 -0.05 -0.06 -0.04 6.97 6.85 1jhgA1 GLN 98 HE22 0.06 0.04 -0.02 -0.04 7.69 7.72 1jhgA1 TRP 99 H 0.27 0.41 -0.26 -0.55 7.97 7.85 1jhgA1 TRP 99 HA -0.00 0.02 0.48 -0.75 4.62 4.36 1jhgA1 TRP 99 HB2 -0.00 0.03 0.16 -0.04 3.23 3.38 1jhgA1 TRP 99 HB3 0.00 0.09 0.20 -0.04 3.23 3.48 1jhgA1 TRP 99 HD1 -0.01 -0.01 0.02 -0.04 7.22 7.19 1jhgA1 TRP 99 HE1 -0.02 -0.00 -0.02 -0.04 10.20 10.12 1jhgA1 TRP 99 HE3 0.00 0.08 -0.05 -0.04 7.59 7.58 1jhgA1 TRP 99 HZ2 -0.03 -0.00 -0.03 -0.04 7.44 7.34 1jhgA1 TRP 99 HZ3 0.00 -0.01 -0.04 -0.04 7.13 7.04 1jhgA1 TRP 99 HH2 -0.02 -0.01 -0.04 -0.04 7.19 7.08 1jhgA1 LEU 100 H 0.22 0.66 -0.11 -0.55 8.37 8.60 1jhgA1 LEU 100 HA -0.34 -0.02 0.43 -0.75 4.35 3.66 1jhgA1 LEU 100 HB2 0.06 0.14 0.16 -0.04 1.64 1.96 1jhgA1 LEU 100 HB3 -0.01 -0.04 -0.01 -0.04 1.64 1.54 1jhgA1 LEU 100 HG 0.33 0.11 0.05 -0.04 1.64 2.08 1jhgA1 LEU 100 HD13 0.11 -0.02 -0.08 -0.04 0.93 0.90 1jhgA1 LEU 100 HD23 0.08 -0.02 -0.01 -0.04 0.89 0.89 1jhgA1 GLU 101 H -0.01 0.56 -0.20 -0.55 8.60 8.40 1jhgA1 GLU 101 HA -0.06 0.01 0.45 -0.75 4.29 3.93 1jhgA1 GLU 101 HB2 -0.01 0.12 0.15 -0.04 2.09 2.31 1jhgA1 GLU 101 HB3 -0.02 -0.04 0.02 -0.04 1.99 1.90 1jhgA1 GLU 101 HG2 -0.01 -0.00 0.02 -0.04 2.34 2.30 1jhgA1 GLU 101 HG3 0.00 0.12 0.08 -0.04 2.34 2.50 1jhgA1 GLU 102 H -0.12 0.38 -0.28 -0.55 8.60 8.03 1jhgA1 GLU 102 HA -0.09 0.03 0.44 -0.75 4.29 3.91 1jhgA1 GLU 102 HB2 -0.22 0.14 0.17 -0.04 2.09 2.14 1jhgA1 GLU 102 HB3 -0.11 -0.07 0.00 -0.04 1.99 1.77 1jhgA1 GLU 102 HG2 -0.02 -0.06 0.03 -0.04 2.34 2.25 1jhgA1 GLU 102 HG3 -0.02 0.15 0.08 -0.04 2.34 2.50 1jhgA1 VAL 103 H -0.41 0.36 -0.15 -0.55 8.24 7.49 1jhgA1 VAL 103 HA -0.26 0.16 0.79 -0.75 4.13 4.06 1jhgA1 VAL 103 HB -0.86 0.00 0.11 -0.04 2.12 1.33 1jhgA1 VAL 103 HB -0.86 0.00 0.11 -0.04 2.12 1.33 1jhgA1 VAL 103 HG13 -0.58 0.00 -0.05 -0.04 0.97 0.30 1jhgA1 VAL 103 HG13 -0.58 0.00 -0.05 -0.04 0.97 0.30 1jhgA1 VAL 103 HG23 -0.47 0.00 -0.04 -0.04 0.95 0.40 1jhgA1 VAL 103 HG23 -0.47 0.00 -0.04 -0.04 0.95 0.40 1jhgA1 LEU 104 H -0.22 0.60 0.06 -0.55 8.37 8.27 1jhgA1 LEU 104 HA -0.11 0.06 0.60 -0.75 4.35 4.15 1jhgA1 LEU 104 HB2 -0.09 0.14 0.03 -0.04 1.64 1.68 1jhgA1 LEU 104 HB3 -0.06 -0.09 0.04 -0.04 1.64 1.49 1jhgA1 LEU 104 HG -0.18 -0.02 0.02 -0.04 1.64 1.42 1jhgA1 LEU 104 HD13 -0.04 -0.02 -0.04 -0.04 0.93 0.79 1jhgA1 LEU 104 HD23 -0.07 -0.00 -0.03 -0.04 0.89 0.74 1jhgA1 LEU 105 H -0.10 0.27 -0.18 -0.55 8.37 7.82 1jhgA1 LEU 105 HA -0.04 0.06 0.87 -0.75 4.35 4.48 1jhgA1 LEU 105 HB2 -0.05 0.20 0.07 -0.04 1.64 1.82 1jhgA1 LEU 105 HB3 -0.03 -0.02 0.07 -0.04 1.64 1.62 1jhgA1 LEU 105 HG -0.05 -0.03 -0.03 -0.04 1.64 1.49 1jhgA1 LEU 105 HD13 -0.03 -0.00 -0.07 -0.04 0.93 0.79 1jhgA1 LEU 105 HD23 -0.03 0.02 -0.10 -0.04 0.89 0.73 1jhgA1 LYS 106 H -0.03 0.06 0.09 -0.55 8.42 7.99 1jhgA1 LYS 106 HA -0.04 0.12 0.67 -0.75 4.32 4.32 1jhgA1 LYS 106 HB2 -0.02 -0.02 0.05 -0.04 1.87 1.84 1jhgA1 LYS 106 HB3 -0.02 0.02 0.09 -0.04 1.79 1.84 1jhgA1 LYS 106 HG2 -0.03 -0.01 0.02 -0.04 1.46 1.41 1jhgA1 LYS 106 HG3 -0.02 -0.03 0.03 -0.04 1.46 1.39 1jhgA1 LYS 106 HD2 -0.02 -0.02 0.02 -0.04 1.69 1.63 1jhgA1 LYS 106 HD3 -0.03 0.09 -0.11 -0.04 1.68 1.59 1jhgA1 LYS 106 HE2 -0.02 -0.04 -0.01 -0.04 2.99 2.89 1jhgA1 LYS 106 HE3 -0.02 -0.03 -0.01 -0.04 2.99 2.89 1jhgA1 SER 107 H -0.03 0.08 0.14 -0.55 8.46 8.11 1jhgA1 SER 107 HA -0.02 0.04 0.48 -0.75 4.49 4.23 1jhgA1 SER 107 HB2 -0.02 -0.06 0.09 -0.04 3.95 3.93 1jhgA1 SER 107 HB3 -0.01 0.07 0.01 -0.04 3.93 3.95 1jhgA1 ASP 108 H -0.01 0.09 0.08 -0.55 8.40 8.00 1jhgA1 ASP 108 HA -0.01 0.21 0.64 -0.75 4.63 4.72 1jhgA1 ASP 108 HB2 -0.01 0.01 0.07 -0.04 2.71 2.73 1jhgA1 ASP 108 HB3 -0.01 -0.02 0.05 -0.04 2.70 2.69