============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 4 0.840 14.733 2.997 12.763 -99.200 -91.000 PHE 10 1.000 10.287 -9.746 13.818 -99.200 -91.000 PHE 32 1.000 -10.744 2.749 -3.287 -99.200 -91.000 TYR 54 0.840 -2.110 3.144 -9.078 -99.200 -91.000 HIS 76 0.900 15.844 2.085 -1.710 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sn6A19 SER 1 HA 0.00 -0.08 0.18 -0.75 4.49 3.84 1sn6A19 SER 1 HB2 0.01 -0.10 0.07 -0.04 3.95 3.89 1sn6A19 SER 1 HB3 0.00 0.04 0.05 -0.04 3.93 3.98 1sn6A19 ASP 2 H 0.02 0.11 0.10 -0.55 8.40 8.08 1sn6A19 ASP 2 HA 0.04 -0.09 0.34 -0.75 4.63 4.16 1sn6A19 ASP 2 HB2 0.02 -0.01 -0.07 -0.04 2.71 2.61 1sn6A19 ASP 2 HB3 0.02 0.29 0.00 -0.04 2.70 2.97 1sn6A19 VAL 3 H 0.06 0.00 -0.18 -0.55 8.24 7.57 1sn6A19 VAL 3 HA 0.07 0.25 0.71 -0.75 4.13 4.42 1sn6A19 VAL 3 HB 0.13 -0.10 0.08 -0.04 2.12 2.19 1sn6A19 VAL 3 HG13 0.16 0.01 -0.06 -0.04 0.97 1.04 1sn6A19 VAL 3 HG23 0.04 0.02 -0.14 -0.04 0.95 0.82 1sn6A19 TYR 4 H 0.24 0.09 0.09 -0.55 8.29 8.16 1sn6A19 TYR 4 HA 0.02 0.15 0.49 -0.75 4.56 4.47 1sn6A19 TYR 4 HB2 0.02 -0.02 0.10 -0.04 3.06 3.12 1sn6A19 TYR 4 HB3 0.02 0.07 -0.11 -0.04 2.98 2.91 1sn6A19 TYR 4 HD2 0.01 -0.06 -0.15 -0.04 7.15 6.92 1sn6A19 TYR 4 HE2 0.01 0.03 -0.04 -0.04 6.85 6.81 1sn6A19 CYS 5 H 0.14 0.03 -0.12 -0.55 8.50 8.00 1sn6A19 CYS 5 HA 0.07 0.09 0.29 -0.75 4.58 4.28 1sn6A19 CYS 5 HB2 0.06 0.01 -0.03 -0.04 2.97 2.97 1sn6A19 CYS 5 HB3 0.05 0.09 0.02 -0.04 2.97 3.09 1sn6A19 GLU 6 H 0.06 0.11 -0.68 -0.55 8.60 7.54 1sn6A19 GLU 6 HA 0.04 0.10 0.52 -0.75 4.29 4.20 1sn6A19 GLU 6 HB2 0.03 0.09 0.13 -0.04 2.09 2.31 1sn6A19 GLU 6 HB3 0.02 -0.00 0.03 -0.04 1.99 1.99 1sn6A19 GLU 6 HG2 0.03 -0.03 -0.01 -0.04 2.34 2.28 1sn6A19 GLU 6 HG3 0.04 -0.06 -0.02 -0.04 2.34 2.26 1sn6A19 VAL 7 H 0.03 0.49 0.05 -0.55 8.24 8.25 1sn6A19 VAL 7 HA 0.04 -0.00 0.39 -0.75 4.13 3.80 1sn6A19 VAL 7 HB -0.14 0.01 0.11 -0.04 2.12 2.06 1sn6A19 VAL 7 HG13 -0.08 -0.01 0.04 -0.04 0.97 0.87 1sn6A19 VAL 7 HG23 -0.01 0.00 0.12 -0.04 0.95 1.01 1sn6A19 CYS 8 H 0.01 0.44 -0.89 -0.55 8.50 7.51 1sn6A19 CYS 8 HA -0.04 0.04 0.58 -0.75 4.58 4.40 1sn6A19 CYS 8 HB2 -0.00 -0.06 -0.05 -0.04 2.97 2.82 1sn6A19 CYS 8 HB3 0.03 0.11 0.04 -0.04 2.97 3.10 1sn6A19 GLU 9 H 0.05 0.52 -0.04 -0.55 8.60 8.58 1sn6A19 GLU 9 HA 0.01 0.07 0.65 -0.75 4.29 4.26 1sn6A19 GLU 9 HB2 0.06 0.07 0.17 -0.04 2.09 2.34 1sn6A19 GLU 9 HB3 0.03 -0.08 0.10 -0.04 1.99 2.00 1sn6A19 GLU 9 HG2 0.01 -0.06 0.08 -0.04 2.34 2.33 1sn6A19 GLU 9 HG3 0.02 0.17 0.11 -0.04 2.34 2.61 1sn6A19 PHE 10 H 0.16 0.46 -0.10 -0.55 8.34 8.30 1sn6A19 PHE 10 HA -0.01 0.10 0.53 -0.75 4.62 4.48 1sn6A19 PHE 10 HB2 -0.01 0.02 0.04 -0.04 3.15 3.16 1sn6A19 PHE 10 HB3 -0.03 0.04 0.07 -0.04 3.06 3.10 1sn6A19 PHE 10 HD2 -0.02 0.02 -0.07 -0.04 7.28 7.17 1sn6A19 PHE 10 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 1sn6A19 PHE 10 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1sn6A19 LEU 11 H 0.06 0.31 -0.25 -0.55 8.37 7.94 1sn6A19 LEU 11 HA -0.16 0.07 0.59 -0.75 4.35 4.11 1sn6A19 LEU 11 HB2 -0.02 0.08 0.16 -0.04 1.64 1.82 1sn6A19 LEU 11 HB3 -0.04 -0.03 0.03 -0.04 1.64 1.56 1sn6A19 LEU 11 HG 0.12 0.08 0.12 -0.04 1.64 1.92 1sn6A19 LEU 11 HD13 -0.04 -0.00 0.03 -0.04 0.93 0.88 1sn6A19 LEU 11 HD23 0.08 -0.02 0.01 -0.04 0.89 0.92 1sn6A19 VAL 12 H -0.04 0.36 -0.17 -0.55 8.24 7.83 1sn6A19 VAL 12 HA -0.05 0.05 0.41 -0.75 4.13 3.78 1sn6A19 VAL 12 HB -0.03 0.02 -0.03 -0.04 2.12 2.03 1sn6A19 VAL 12 HG13 -0.03 -0.00 0.05 -0.04 0.97 0.94 1sn6A19 VAL 12 HG23 -0.03 -0.02 0.09 -0.04 0.95 0.95 1sn6A19 LYS 13 H -0.11 0.23 -0.59 -0.55 8.42 7.40 1sn6A19 LYS 13 HA -0.07 0.09 0.57 -0.75 4.32 4.15 1sn6A19 LYS 13 HB2 -0.07 -0.03 0.11 -0.04 1.87 1.84 1sn6A19 LYS 13 HB3 -0.06 0.09 0.13 -0.04 1.79 1.91 1sn6A19 LYS 13 HG2 -0.12 0.04 0.15 -0.04 1.46 1.49 1sn6A19 LYS 13 HG3 -0.33 0.08 0.01 -0.04 1.46 1.17 1sn6A19 LYS 13 HD2 -0.05 -0.03 -0.00 -0.04 1.69 1.56 1sn6A19 LYS 13 HD3 -0.11 -0.02 -0.01 -0.04 1.68 1.50 1sn6A19 LYS 13 HE2 -0.24 0.00 -0.32 -0.04 2.99 2.38 1sn6A19 LYS 13 HE3 -0.11 -0.02 -0.25 -0.04 2.99 2.58 1sn6A19 GLU 14 H -0.27 0.26 -0.32 -0.55 8.60 7.73 1sn6A19 GLU 14 HA -0.19 0.08 0.53 -0.75 4.29 3.95 1sn6A19 GLU 14 HB2 -0.58 0.12 0.19 -0.04 2.09 1.78 1sn6A19 GLU 14 HB3 -0.25 -0.01 0.25 -0.04 1.99 1.94 1sn6A19 GLU 14 HG2 -0.12 -0.03 -0.17 -0.04 2.34 1.98 1sn6A19 GLU 14 HG3 -0.16 -0.01 0.05 -0.04 2.34 2.17 1sn6A19 VAL 15 H -0.12 0.55 0.09 -0.55 8.24 8.21 1sn6A19 VAL 15 HA -0.06 -0.02 0.36 -0.75 4.13 3.65 1sn6A19 VAL 15 HB -0.05 0.04 0.14 -0.04 2.12 2.20 1sn6A19 VAL 15 HG13 -0.05 0.01 -0.02 -0.04 0.97 0.86 1sn6A19 VAL 15 HG23 -0.03 -0.02 0.01 -0.04 0.95 0.87 1sn6A19 THR 16 H -0.07 0.23 -0.80 -0.55 8.28 7.10 1sn6A19 THR 16 HA -0.03 -0.02 0.28 -0.75 4.39 3.87 1sn6A19 THR 16 HB -0.04 0.02 0.01 -0.04 4.32 4.26 1sn6A19 THR 16 HG23 -0.03 -0.02 0.06 -0.04 1.22 1.19 1sn6A19 LYS 17 H -0.07 0.43 -0.13 -0.55 8.42 8.10 1sn6A19 LYS 17 HA -0.04 -0.02 0.37 -0.75 4.32 3.88 1sn6A19 LYS 17 HB2 -0.06 0.09 0.16 -0.04 1.87 2.02 1sn6A19 LYS 17 HB3 -0.04 -0.09 0.08 -0.04 1.79 1.70 1sn6A19 LYS 17 HG2 -0.05 -0.05 0.12 -0.04 1.46 1.44 1sn6A19 LYS 17 HG3 -0.08 0.26 0.31 -0.04 1.46 1.91 1sn6A19 LYS 17 HD2 -0.09 -0.03 0.03 -0.04 1.69 1.56 1sn6A19 LYS 17 HD3 -0.08 -0.04 0.08 -0.04 1.68 1.59 1sn6A19 LYS 17 HE2 -0.03 -0.01 0.03 -0.04 2.99 2.94 1sn6A19 LYS 17 HE3 -0.03 -0.00 0.04 -0.04 2.99 2.96 1sn6A19 LEU 18 H -0.04 0.37 -0.50 -0.55 8.37 7.65 1sn6A19 LEU 18 HA -0.02 0.08 0.81 -0.75 4.35 4.46 1sn6A19 LEU 18 HB2 -0.02 -0.01 0.07 -0.04 1.64 1.64 1sn6A19 LEU 18 HB3 -0.02 -0.05 0.08 -0.04 1.64 1.61 1sn6A19 LEU 18 HG -0.04 0.20 0.14 -0.04 1.64 1.90 1sn6A19 LEU 18 HD13 -0.03 -0.02 0.01 -0.04 0.93 0.85 1sn6A19 LEU 18 HD23 -0.03 -0.01 -0.15 -0.04 0.89 0.65 1sn6A19 ILE 19 H -0.03 0.80 0.26 -0.55 8.25 8.74 1sn6A19 ILE 19 HA -0.02 -0.11 0.31 -0.75 4.18 3.60 1sn6A19 ILE 19 HB -0.03 0.11 -0.10 -0.04 1.89 1.83 1sn6A19 ILE 19 HG12 -0.01 0.00 0.03 -0.04 1.49 1.47 1sn6A19 ILE 19 HG13 -0.02 -0.07 0.03 -0.04 1.21 1.11 1sn6A19 ILE 19 HG23 -0.01 0.02 -0.18 -0.04 0.93 0.71 1sn6A19 ILE 19 HD13 -0.02 -0.01 -0.08 -0.04 0.88 0.73 1sn6A19 ASP 20 H -0.02 0.60 -0.86 -0.55 8.40 7.58 1sn6A19 ASP 20 HA -0.02 -0.03 0.35 -0.75 4.63 4.18 1sn6A19 ASP 20 HB2 -0.02 -0.05 -0.03 -0.04 2.71 2.56 1sn6A19 ASP 20 HB3 -0.02 0.14 -0.02 -0.04 2.70 2.76 1sn6A19 ASN 21 H -0.02 0.80 -0.31 -0.55 8.53 8.46 1sn6A19 ASN 21 HA -0.01 0.15 0.74 -0.75 4.76 4.88 1sn6A19 ASN 21 HB2 -0.01 -0.12 0.18 -0.04 2.88 2.88 1sn6A19 ASN 21 HB3 -0.01 -0.06 0.00 -0.04 2.79 2.68 1sn6A19 ASN 21 HD21 -0.01 -0.02 -0.06 -0.04 7.03 6.89 1sn6A19 ASN 21 HD22 -0.01 -0.01 -0.00 -0.04 7.74 7.68 1sn6A19 ASN 22 H -0.01 0.16 0.14 -0.55 8.53 8.27 1sn6A19 ASN 22 HA -0.01 -0.04 0.34 -0.75 4.76 4.30 1sn6A19 ASN 22 HB2 -0.01 -0.01 -0.10 -0.04 2.88 2.71 1sn6A19 ASN 22 HB3 -0.01 -0.04 0.04 -0.04 2.79 2.74 1sn6A19 ASN 22 HD21 -0.01 0.02 0.07 -0.04 7.03 7.07 1sn6A19 ASN 22 HD22 -0.01 -0.02 0.04 -0.04 7.74 7.70 1sn6A19 LYS 23 H -0.01 0.10 -0.56 -0.55 8.42 7.39 1sn6A19 LYS 23 HA -0.01 -0.07 0.62 -0.75 4.32 4.10 1sn6A19 LYS 23 HB2 -0.01 -0.08 0.11 -0.04 1.87 1.84 1sn6A19 LYS 23 HB3 -0.01 0.10 0.16 -0.04 1.79 2.00 1sn6A19 LYS 23 HG2 -0.01 -0.06 0.01 -0.04 1.46 1.35 1sn6A19 LYS 23 HG3 -0.00 -0.02 0.01 -0.04 1.46 1.41 1sn6A19 LYS 23 HD2 -0.01 0.18 -0.08 -0.04 1.69 1.74 1sn6A19 LYS 23 HD3 -0.01 -0.09 0.00 -0.04 1.68 1.54 1sn6A19 LYS 23 HE2 0.01 0.04 -0.03 -0.04 2.99 2.97 1sn6A19 LYS 23 HE3 -0.00 -0.02 -0.06 -0.04 2.99 2.87 1sn6A19 THR 24 H -0.02 0.09 0.29 -0.55 8.28 8.09 1sn6A19 THR 24 HA -0.02 0.30 0.71 -0.75 4.39 4.63 1sn6A19 THR 24 HB -0.02 -0.19 0.19 -0.04 4.32 4.26 1sn6A19 THR 24 HG23 -0.02 0.07 -0.09 -0.04 1.22 1.15 1sn6A19 GLU 25 H -0.02 0.22 0.16 -0.55 8.60 8.41 1sn6A19 GLU 25 HA -0.04 0.19 0.76 -0.75 4.29 4.45 1sn6A19 GLU 25 HB2 -0.01 0.02 0.07 -0.04 2.09 2.12 1sn6A19 GLU 25 HB3 -0.01 0.01 0.17 -0.04 1.99 2.12 1sn6A19 GLU 25 HG2 -0.00 0.10 -0.15 -0.04 2.34 2.25 1sn6A19 GLU 25 HG3 -0.01 0.01 0.05 -0.04 2.34 2.35 1sn6A19 LYS 26 H -0.04 0.11 -0.18 -0.55 8.42 7.75 1sn6A19 LYS 26 HA -0.05 0.19 0.63 -0.75 4.32 4.34 1sn6A19 LYS 26 HB2 -0.03 -0.02 0.11 -0.04 1.87 1.88 1sn6A19 LYS 26 HB3 -0.03 0.07 0.00 -0.04 1.79 1.79 1sn6A19 LYS 26 HG2 -0.02 0.07 0.00 -0.04 1.46 1.46 1sn6A19 LYS 26 HG3 -0.02 -0.11 -0.02 -0.04 1.46 1.26 1sn6A19 LYS 26 HD2 -0.02 0.03 0.01 -0.04 1.69 1.67 1sn6A19 LYS 26 HD3 -0.02 0.04 0.01 -0.04 1.68 1.67 1sn6A19 LYS 26 HE2 -0.02 -0.03 0.04 -0.04 2.99 2.95 1sn6A19 LYS 26 HE3 -0.02 -0.04 0.05 -0.04 2.99 2.94 1sn6A19 GLU 27 H -0.06 0.11 -0.05 -0.55 8.60 8.05 1sn6A19 GLU 27 HA -0.07 0.12 0.40 -0.75 4.29 3.99 1sn6A19 GLU 27 HB2 -0.06 0.06 0.04 -0.04 2.09 2.09 1sn6A19 GLU 27 HB3 -0.06 0.04 0.09 -0.04 1.99 2.02 1sn6A19 GLU 27 HG2 -0.04 -0.10 0.05 -0.04 2.34 2.21 1sn6A19 GLU 27 HG3 -0.03 0.07 0.05 -0.04 2.34 2.38 1sn6A19 ILE 28 H -0.14 -0.00 -0.88 -0.55 8.25 6.67 1sn6A19 ILE 28 HA -0.35 0.16 0.63 -0.75 4.18 3.87 1sn6A19 ILE 28 HB -0.18 -0.05 0.16 -0.04 1.89 1.78 1sn6A19 ILE 28 HG12 -0.08 0.03 0.02 -0.04 1.49 1.42 1sn6A19 ILE 28 HG13 -0.03 0.09 0.02 -0.04 1.21 1.25 1sn6A19 ILE 28 HG23 -0.36 0.02 -0.07 -0.04 0.93 0.48 1sn6A19 ILE 28 HD13 -0.06 0.00 -0.08 -0.04 0.88 0.70 1sn6A19 LEU 29 H -0.26 0.37 0.06 -0.55 8.37 7.99 1sn6A19 LEU 29 HA -0.38 0.02 0.30 -0.75 4.35 3.54 1sn6A19 LEU 29 HB2 -0.07 0.09 0.11 -0.04 1.64 1.73 1sn6A19 LEU 29 HB3 0.00 0.00 0.08 -0.04 1.64 1.69 1sn6A19 LEU 29 HG -0.04 -0.04 0.14 -0.04 1.64 1.66 1sn6A19 LEU 29 HD13 0.01 0.03 0.02 -0.04 0.93 0.95 1sn6A19 LEU 29 HD23 0.21 -0.02 -0.02 -0.04 0.89 1.02 1sn6A19 ASP 30 H -0.23 0.04 -1.27 -0.55 8.40 6.39 1sn6A19 ASP 30 HA -0.06 0.09 0.47 -0.75 4.63 4.37 1sn6A19 ASP 30 HB2 -0.11 0.01 0.02 -0.04 2.71 2.59 1sn6A19 ASP 30 HB3 -0.06 -0.04 -0.07 -0.04 2.70 2.50 1sn6A19 ALA 31 H -0.24 0.32 -0.10 -0.55 8.40 7.84 1sn6A19 ALA 31 HA -0.04 -0.03 0.42 -0.75 4.34 3.94 1sn6A19 ALA 31 HB3 -0.13 0.05 0.21 -0.04 1.41 1.51 1sn6A19 PHE 32 H -0.52 0.48 -0.27 -0.55 8.34 7.47 1sn6A19 PHE 32 HA 0.00 -0.11 0.37 -0.75 4.62 4.13 1sn6A19 PHE 32 HB2 0.01 0.15 -0.02 -0.04 3.15 3.25 1sn6A19 PHE 32 HB3 0.01 0.03 0.03 -0.04 3.06 3.09 1sn6A19 PHE 32 HD2 0.01 -0.05 -0.06 -0.04 7.28 7.15 1sn6A19 PHE 32 HE2 0.02 -0.01 -0.01 -0.04 7.38 7.34 1sn6A19 PHE 32 HZ 0.03 0.02 -0.02 -0.04 7.32 7.30 1sn6A19 ASP 33 H 0.04 0.32 -0.62 -0.55 8.40 7.60 1sn6A19 ASP 33 HA 0.07 0.06 0.43 -0.75 4.63 4.43 1sn6A19 ASP 33 HB2 0.01 0.09 0.16 -0.04 2.71 2.92 1sn6A19 ASP 33 HB3 0.02 -0.08 0.15 -0.04 2.70 2.75 1sn6A19 LYS 34 H 0.06 0.46 -0.77 -0.55 8.42 7.61 1sn6A19 LYS 34 HA 0.02 0.15 0.84 -0.75 4.32 4.58 1sn6A19 LYS 34 HB2 0.01 -0.10 0.27 -0.04 1.87 2.02 1sn6A19 LYS 34 HB3 0.01 -0.05 0.03 -0.04 1.79 1.74 1sn6A19 LYS 34 HG2 0.00 -0.03 -0.07 -0.04 1.46 1.32 1sn6A19 LYS 34 HG3 0.00 0.07 -0.47 -0.04 1.46 1.02 1sn6A19 LYS 34 HD2 -0.02 -0.04 -0.15 -0.04 1.69 1.44 1sn6A19 LYS 34 HD3 -0.03 -0.00 -0.61 -0.04 1.68 1.00 1sn6A19 LYS 34 HE2 -0.01 -0.05 0.00 -0.04 2.99 2.89 1sn6A19 LYS 34 HE3 -0.00 0.00 -0.03 -0.04 2.99 2.92 1sn6A19 MET 35 H 0.05 0.43 0.30 -0.55 8.47 8.70 1sn6A19 MET 35 HA 0.04 0.04 0.44 -0.75 4.52 4.28 1sn6A19 MET 35 HB2 0.05 -0.01 0.12 -0.04 2.15 2.27 1sn6A19 MET 35 HB3 0.10 0.05 0.09 -0.04 2.03 2.23 1sn6A19 MET 35 HG2 0.08 0.03 -0.32 -0.04 2.63 2.38 1sn6A19 MET 35 HG3 0.04 -0.01 -0.05 -0.04 2.56 2.50 1sn6A19 MET 35 HE3 0.25 -0.01 -0.10 -0.04 2.10 2.21 1sn6A19 CYS 36 H 0.12 0.25 -0.06 -0.55 8.50 8.26 1sn6A19 CYS 36 HA 0.03 0.04 0.61 -0.75 4.58 4.50 1sn6A19 CYS 36 HB2 0.04 -0.09 0.09 -0.04 2.97 2.96 1sn6A19 CYS 36 HB3 0.09 0.25 0.16 -0.04 2.97 3.43 1sn6A19 SER 37 H 0.04 0.29 -1.13 -0.55 8.46 7.11 1sn6A19 SER 37 HA 0.03 0.11 0.59 -0.75 4.49 4.46 1sn6A19 SER 37 HB2 0.03 0.01 -0.53 -0.04 3.95 3.43 1sn6A19 SER 37 HB3 0.02 0.05 0.01 -0.04 3.93 3.97 1sn6A19 LYS 38 H 0.02 0.24 -0.06 -0.55 8.42 8.06 1sn6A19 LYS 38 HA 0.01 0.11 0.61 -0.75 4.32 4.30 1sn6A19 LYS 38 HB2 0.01 -0.07 0.06 -0.04 1.87 1.83 1sn6A19 LYS 38 HB3 0.01 -0.01 0.05 -0.04 1.79 1.80 1sn6A19 LYS 38 HG2 0.02 0.22 0.18 -0.04 1.46 1.83 1sn6A19 LYS 38 HG3 0.01 -0.05 -0.19 -0.04 1.46 1.18 1sn6A19 LYS 38 HD2 0.01 -0.06 -0.00 -0.04 1.69 1.60 1sn6A19 LYS 38 HD3 0.01 0.00 0.04 -0.04 1.68 1.69 1sn6A19 LYS 38 HE2 0.02 0.08 0.10 -0.04 2.99 3.15 1sn6A19 LYS 38 HE3 0.01 -0.04 -0.00 -0.04 2.99 2.91 1sn6A19 LEU 39 H 0.01 0.02 -0.36 -0.55 8.37 7.49 1sn6A19 LEU 39 HA 0.00 -0.02 0.28 -0.75 4.35 3.86 1sn6A19 LEU 39 HB2 0.00 0.03 -0.00 -0.04 1.64 1.63 1sn6A19 LEU 39 HB3 -0.01 0.05 -0.27 -0.04 1.64 1.37 1sn6A19 LEU 39 HG -0.01 -0.03 0.02 -0.04 1.64 1.58 1sn6A19 LEU 39 HD13 -0.01 0.01 0.01 -0.04 0.93 0.91 1sn6A19 LEU 39 HD23 -0.02 -0.06 -0.15 -0.04 0.89 0.62 1sn6A19 PRO 40 HA -0.00 0.14 0.34 -0.51 4.44 4.41 1sn6A19 PRO 40 HB2 -0.01 -0.21 -0.01 -0.04 2.28 2.01 1sn6A19 PRO 40 HB3 -0.00 0.06 0.14 -0.04 2.02 2.18 1sn6A19 PRO 40 HG2 -0.01 -0.03 0.06 -0.04 2.03 2.01 1sn6A19 PRO 40 HG3 -0.00 0.09 0.09 -0.04 2.03 2.16 1sn6A19 PRO 40 HD2 -0.01 0.06 0.13 -0.04 3.68 3.82 1sn6A19 PRO 40 HD3 -0.00 0.20 0.17 -0.04 3.65 3.97 1sn6A19 LYS 41 H -0.00 0.13 0.15 -0.55 8.42 8.14 1sn6A19 LYS 41 HA -0.00 0.21 0.38 -0.75 4.32 4.16 1sn6A19 LYS 41 HB2 0.00 0.08 0.15 -0.04 1.87 2.06 1sn6A19 LYS 41 HB3 -0.00 -0.13 0.17 -0.04 1.79 1.79 1sn6A19 LYS 41 HG2 -0.00 -0.03 -0.24 -0.04 1.46 1.15 1sn6A19 LYS 41 HG3 0.00 0.06 0.02 -0.04 1.46 1.50 1sn6A19 LYS 41 HD2 0.00 0.05 0.01 -0.04 1.69 1.71 1sn6A19 LYS 41 HD3 -0.00 -0.02 0.02 -0.04 1.68 1.64 1sn6A19 LYS 41 HE2 -0.00 -0.03 -0.03 -0.04 2.99 2.89 1sn6A19 LYS 41 HE3 0.00 0.02 -0.03 -0.04 2.99 2.94 1sn6A19 SER 42 H -0.00 0.11 -0.02 -0.55 8.46 8.00 1sn6A19 SER 42 HA -0.01 0.09 0.38 -0.75 4.49 4.20 1sn6A19 SER 42 HB2 -0.01 -0.10 0.10 -0.04 3.95 3.90 1sn6A19 SER 42 HB3 -0.01 0.07 0.02 -0.04 3.93 3.97 1sn6A19 LEU 43 H -0.01 0.12 -0.21 -0.55 8.37 7.72 1sn6A19 LEU 43 HA -0.02 0.04 0.47 -0.75 4.35 4.09 1sn6A19 LEU 43 HB2 -0.01 0.05 0.01 -0.04 1.64 1.64 1sn6A19 LEU 43 HB3 -0.02 0.03 0.10 -0.04 1.64 1.71 1sn6A19 LEU 43 HG -0.01 -0.09 -0.03 -0.04 1.64 1.46 1sn6A19 LEU 43 HD13 -0.01 0.01 0.01 -0.04 0.93 0.90 1sn6A19 LEU 43 HD23 -0.02 0.01 -0.00 -0.04 0.89 0.84 1sn6A19 SER 44 H -0.01 0.32 -0.94 -0.55 8.46 7.29 1sn6A19 SER 44 HA -0.01 0.07 0.63 -0.75 4.49 4.42 1sn6A19 SER 44 HB2 -0.00 0.18 -0.15 -0.04 3.95 3.94 1sn6A19 SER 44 HB3 -0.00 0.02 0.18 -0.04 3.93 4.08 1sn6A19 GLU 45 H -0.01 0.44 -0.06 -0.55 8.60 8.42 1sn6A19 GLU 45 HA -0.01 0.13 0.62 -0.75 4.29 4.28 1sn6A19 GLU 45 HB2 -0.01 0.14 0.22 -0.04 2.09 2.40 1sn6A19 GLU 45 HB3 -0.00 -0.04 0.06 -0.04 1.99 1.96 1sn6A19 GLU 45 HG2 -0.00 -0.01 0.02 -0.04 2.34 2.31 1sn6A19 GLU 45 HG3 -0.00 0.19 0.05 -0.04 2.34 2.54 1sn6A19 GLU 46 H -0.02 0.30 -0.07 -0.55 8.60 8.26 1sn6A19 GLU 46 HA -0.02 0.10 0.56 -0.75 4.29 4.18 1sn6A19 GLU 46 HB2 -0.03 0.04 0.06 -0.04 2.09 2.12 1sn6A19 GLU 46 HB3 -0.04 0.00 0.07 -0.04 1.99 1.98 1sn6A19 GLU 46 HG2 -0.02 0.01 -0.00 -0.04 2.34 2.28 1sn6A19 GLU 46 HG3 -0.02 0.13 0.08 -0.04 2.34 2.50 1sn6A19 CYS 47 H -0.04 0.23 -0.49 -0.55 8.50 7.65 1sn6A19 CYS 47 HA -0.10 0.07 0.57 -0.75 4.58 4.36 1sn6A19 CYS 47 HB2 -0.06 -0.02 0.13 -0.04 2.97 2.97 1sn6A19 CYS 47 HB3 -0.04 0.17 0.25 -0.04 2.97 3.30 1sn6A19 GLN 48 H -0.03 0.21 -0.44 -0.55 8.47 7.66 1sn6A19 GLN 48 HA -0.04 0.10 0.66 -0.75 4.36 4.33 1sn6A19 GLN 48 HB2 -0.00 0.12 0.19 -0.04 2.15 2.42 1sn6A19 GLN 48 HB3 0.01 -0.07 0.03 -0.04 2.02 1.95 1sn6A19 GLN 48 HG2 -0.00 -0.00 -0.02 -0.04 2.40 2.34 1sn6A19 GLN 48 HG3 0.01 0.03 0.04 -0.04 2.39 2.43 1sn6A19 GLN 48 HE21 0.10 -0.08 -0.21 -0.04 6.97 6.74 1sn6A19 GLN 48 HE22 0.06 0.17 -0.11 -0.04 7.69 7.76 1sn6A19 GLU 49 H -0.02 0.23 -0.30 -0.55 8.60 7.96 1sn6A19 GLU 49 HA 0.01 0.06 0.44 -0.75 4.29 4.04 1sn6A19 GLU 49 HB2 -0.00 0.13 0.17 -0.04 2.09 2.35 1sn6A19 GLU 49 HB3 -0.01 -0.04 0.20 -0.04 1.99 2.10 1sn6A19 GLU 49 HG2 0.01 -0.01 -0.24 -0.04 2.34 2.06 1sn6A19 GLU 49 HG3 0.01 -0.02 0.03 -0.04 2.34 2.31 1sn6A19 VAL 50 H -0.04 0.41 -0.24 -0.55 8.24 7.82 1sn6A19 VAL 50 HA 0.07 0.04 0.37 -0.75 4.13 3.86 1sn6A19 VAL 50 HB -0.09 0.08 0.13 -0.04 2.12 2.20 1sn6A19 VAL 50 HG13 -0.15 -0.02 -0.03 -0.04 0.97 0.73 1sn6A19 VAL 50 HG23 -0.24 -0.01 -0.07 -0.04 0.95 0.59 1sn6A19 VAL 51 H -0.09 0.28 -0.49 -0.55 8.24 7.40 1sn6A19 VAL 51 HA -0.12 0.16 0.22 -0.75 4.13 3.64 1sn6A19 VAL 51 HB -0.06 0.13 0.12 -0.04 2.12 2.27 1sn6A19 VAL 51 HG13 0.15 -0.02 -0.12 -0.04 0.97 0.93 1sn6A19 VAL 51 HG23 -0.65 -0.01 0.11 -0.04 0.95 0.35 1sn6A19 ASP 52 H 0.02 0.46 -0.27 -0.55 8.40 8.07 1sn6A19 ASP 52 HA 0.05 -0.07 0.31 -0.75 4.63 4.16 1sn6A19 ASP 52 HB2 0.03 0.19 0.09 -0.04 2.71 2.98 1sn6A19 ASP 52 HB3 0.02 -0.06 0.05 -0.04 2.70 2.67 1sn6A19 THR 53 H 0.08 0.31 -0.63 -0.55 8.28 7.49 1sn6A19 THR 53 HA -0.02 -0.00 0.63 -0.75 4.39 4.25 1sn6A19 THR 53 HB 0.27 0.05 0.18 -0.04 4.32 4.78 1sn6A19 THR 53 HG23 -0.02 -0.04 0.04 -0.04 1.22 1.16 1sn6A19 TYR 54 H 0.19 0.70 -0.03 -0.55 8.29 8.59 1sn6A19 TYR 54 HA 0.00 -0.08 0.86 -0.75 4.56 4.59 1sn6A19 TYR 54 HB2 -0.07 0.01 -0.03 -0.04 3.06 2.92 1sn6A19 TYR 54 HB3 -0.03 -0.07 0.13 -0.04 2.98 2.97 1sn6A19 TYR 54 HD2 -0.02 0.02 -0.17 -0.04 7.15 6.93 1sn6A19 TYR 54 HE2 -0.01 -0.01 -0.04 -0.04 6.85 6.74 1sn6A19 GLY 55 H 0.04 -0.02 -0.06 -0.55 8.43 7.85 1sn6A19 GLY 55 HA2 0.26 0.16 0.82 -0.51 4.01 4.74 1sn6A19 GLY 55 HA3 0.16 0.08 0.24 -0.51 4.01 3.98 1sn6A19 SER 56 H 0.04 0.24 0.16 -0.55 8.46 8.35 1sn6A19 SER 56 HA 0.03 0.18 0.71 -0.75 4.49 4.66 1sn6A19 SER 56 HB2 0.02 0.03 0.09 -0.04 3.95 4.05 1sn6A19 SER 56 HB3 0.01 0.04 0.14 -0.04 3.93 4.08 1sn6A19 SER 57 H -0.01 -0.02 -0.06 -0.55 8.46 7.82 1sn6A19 SER 57 HA -0.03 0.21 0.63 -0.75 4.49 4.55 1sn6A19 SER 57 HB2 -0.14 -0.02 0.21 -0.04 3.95 3.96 1sn6A19 SER 57 HB3 -0.09 0.05 0.01 -0.04 3.93 3.86 1sn6A19 ILE 58 H -0.04 0.13 -0.00 -0.55 8.25 7.78 1sn6A19 ILE 58 HA 0.04 0.05 0.29 -0.75 4.18 3.81 1sn6A19 ILE 58 HB 0.16 0.01 0.04 -0.04 1.89 2.06 1sn6A19 ILE 58 HG12 0.10 0.03 -0.24 -0.04 1.49 1.34 1sn6A19 ILE 58 HG13 0.15 -0.00 -0.00 -0.04 1.21 1.31 1sn6A19 ILE 58 HG23 0.13 0.04 -0.42 -0.04 0.93 0.64 1sn6A19 ILE 58 HD13 0.15 0.02 -0.06 -0.04 0.88 0.95 1sn6A19 LEU 59 H 0.05 0.04 -0.81 -0.55 8.37 7.11 1sn6A19 LEU 59 HA 0.03 0.10 0.52 -0.75 4.35 4.25 1sn6A19 LEU 59 HB2 0.02 0.03 -0.09 -0.04 1.64 1.57 1sn6A19 LEU 59 HB3 0.02 0.06 -0.03 -0.04 1.64 1.65 1sn6A19 LEU 59 HG 0.09 0.00 -0.06 -0.04 1.64 1.62 1sn6A19 LEU 59 HD13 0.04 -0.04 0.06 -0.04 0.93 0.94 1sn6A19 LEU 59 HD23 0.09 -0.00 -0.11 -0.04 0.89 0.83 1sn6A19 SER 60 H 0.01 0.15 -0.26 -0.55 8.46 7.82 1sn6A19 SER 60 HA -0.00 0.16 0.69 -0.75 4.49 4.58 1sn6A19 SER 60 HB2 -0.01 0.01 0.24 -0.04 3.95 4.15 1sn6A19 SER 60 HB3 -0.01 -0.10 0.21 -0.04 3.93 4.00 1sn6A19 ILE 61 H -0.00 0.55 -0.40 -0.55 8.25 7.85 1sn6A19 ILE 61 HA -0.02 0.01 0.59 -0.75 4.18 4.01 1sn6A19 ILE 61 HB -0.02 -0.01 -0.38 -0.04 1.89 1.44 1sn6A19 ILE 61 HG12 -0.03 -0.03 -0.06 -0.04 1.49 1.33 1sn6A19 ILE 61 HG13 -0.04 -0.00 -0.11 -0.04 1.21 1.02 1sn6A19 ILE 61 HG23 0.01 0.05 -0.06 -0.04 0.93 0.89 1sn6A19 ILE 61 HD13 -0.01 0.00 -0.25 -0.04 0.88 0.57 1sn6A19 LEU 62 H 0.00 0.27 -0.06 -0.55 8.37 8.03 1sn6A19 LEU 62 HA -0.01 0.02 0.21 -0.75 4.35 3.82 1sn6A19 LEU 62 HB2 0.00 0.08 -0.03 -0.04 1.64 1.65 1sn6A19 LEU 62 HB3 -0.01 -0.01 0.04 -0.04 1.64 1.62 1sn6A19 LEU 62 HG 0.01 -0.03 0.05 -0.04 1.64 1.63 1sn6A19 LEU 62 HD13 0.01 0.00 -0.01 -0.04 0.93 0.90 1sn6A19 LEU 62 HD23 -0.00 -0.01 -0.06 -0.04 0.89 0.77 1sn6A19 LEU 63 H -0.01 -0.14 -1.50 -0.55 8.37 6.19 1sn6A19 LEU 63 HA -0.01 0.08 0.55 -0.75 4.35 4.21 1sn6A19 LEU 63 HB2 -0.01 -0.02 0.02 -0.04 1.64 1.59 1sn6A19 LEU 63 HB3 -0.01 -0.01 -0.01 -0.04 1.64 1.57 1sn6A19 LEU 63 HG -0.00 0.09 0.12 -0.04 1.64 1.81 1sn6A19 LEU 63 HD13 -0.01 0.04 -0.06 -0.04 0.93 0.86 1sn6A19 LEU 63 HD23 -0.00 -0.07 -0.30 -0.04 0.89 0.48 1sn6A19 GLU 64 H -0.01 0.25 0.06 -0.55 8.60 8.35 1sn6A19 GLU 64 HA -0.01 0.18 0.83 -0.75 4.29 4.54 1sn6A19 GLU 64 HB2 -0.01 -0.02 0.18 -0.04 2.09 2.20 1sn6A19 GLU 64 HB3 -0.01 -0.05 -0.00 -0.04 1.99 1.89 1sn6A19 GLU 64 HG2 -0.01 0.04 -0.04 -0.04 2.34 2.29 1sn6A19 GLU 64 HG3 -0.01 -0.03 -0.42 -0.04 2.34 1.84 1sn6A19 GLU 65 H -0.01 0.23 0.28 -0.55 8.60 8.55 1sn6A19 GLU 65 HA -0.01 0.00 0.36 -0.75 4.29 3.88 1sn6A19 GLU 65 HB2 -0.02 -0.01 0.08 -0.04 2.09 2.10 1sn6A19 GLU 65 HB3 -0.02 -0.03 0.13 -0.04 1.99 2.03 1sn6A19 GLU 65 HG2 -0.02 -0.01 0.09 -0.04 2.34 2.37 1sn6A19 GLU 65 HG3 -0.02 0.08 0.19 -0.04 2.34 2.56 1sn6A19 VAL 66 H -0.01 0.11 -1.33 -0.55 8.24 6.45 1sn6A19 VAL 66 HA -0.01 0.01 0.68 -0.75 4.13 4.05 1sn6A19 VAL 66 HB -0.01 0.12 -0.39 -0.04 2.12 1.80 1sn6A19 VAL 66 HG13 -0.01 -0.02 -0.22 -0.04 0.97 0.68 1sn6A19 VAL 66 HG23 -0.01 -0.01 -0.28 -0.04 0.95 0.61 1sn6A19 SER 67 H -0.01 0.01 0.07 -0.55 8.46 7.99 1sn6A19 SER 67 HA -0.01 0.33 0.55 -0.75 4.49 4.60 1sn6A19 SER 67 HB2 -0.01 0.01 0.12 -0.04 3.95 4.03 1sn6A19 SER 67 HB3 -0.01 -0.24 0.02 -0.04 3.93 3.66 1sn6A19 PRO 68 HA -0.03 0.19 0.38 -0.51 4.44 4.47 1sn6A19 PRO 68 HB2 -0.04 -0.06 -0.27 -0.04 2.28 1.88 1sn6A19 PRO 68 HB3 -0.04 0.29 -0.05 -0.04 2.02 2.18 1sn6A19 PRO 68 HG2 -0.03 -0.04 0.14 -0.04 2.03 2.06 1sn6A19 PRO 68 HG3 -0.04 0.16 0.16 -0.04 2.03 2.27 1sn6A19 PRO 68 HD2 -0.02 0.02 0.25 -0.04 3.68 3.89 1sn6A19 PRO 68 HD3 -0.02 0.36 0.25 -0.04 3.65 4.19 1sn6A19 GLU 69 H -0.02 0.20 -0.04 -0.55 8.60 8.19 1sn6A19 GLU 69 HA -0.01 0.07 0.39 -0.75 4.29 3.99 1sn6A19 GLU 69 HB2 -0.00 0.02 0.05 -0.04 2.09 2.12 1sn6A19 GLU 69 HB3 -0.00 0.05 0.12 -0.04 1.99 2.12 1sn6A19 GLU 69 HG2 -0.01 -0.09 0.01 -0.04 2.34 2.21 1sn6A19 GLU 69 HG3 -0.01 0.04 -0.23 -0.04 2.34 2.10 1sn6A19 LEU 70 H -0.02 0.09 -0.63 -0.55 8.37 7.26 1sn6A19 LEU 70 HA -0.03 0.06 0.39 -0.75 4.35 4.00 1sn6A19 LEU 70 HB2 -0.02 -0.02 0.08 -0.04 1.64 1.64 1sn6A19 LEU 70 HB3 -0.02 0.26 0.10 -0.04 1.64 1.93 1sn6A19 LEU 70 HG -0.03 0.02 -0.30 -0.04 1.64 1.29 1sn6A19 LEU 70 HD13 -0.03 -0.03 0.04 -0.04 0.93 0.87 1sn6A19 LEU 70 HD23 -0.01 -0.01 0.04 -0.04 0.89 0.87 1sn6A19 VAL 71 H -0.03 0.47 -0.16 -0.55 8.24 7.98 1sn6A19 VAL 71 HA -0.04 -0.01 0.33 -0.75 4.13 3.66 1sn6A19 VAL 71 HB -0.02 0.05 0.08 -0.04 2.12 2.18 1sn6A19 VAL 71 HG13 -0.01 -0.02 -0.02 -0.04 0.97 0.88 1sn6A19 VAL 71 HG23 -0.02 0.03 0.10 -0.04 0.95 1.02 1sn6A19 CYS 72 H -0.03 0.36 -0.34 -0.55 8.50 7.94 1sn6A19 CYS 72 HA -0.03 -0.02 0.30 -0.75 4.58 4.08 1sn6A19 CYS 72 HB2 -0.02 0.06 0.01 -0.04 2.97 2.98 1sn6A19 CYS 72 HB3 -0.02 0.16 0.02 -0.04 2.97 3.08 1sn6A19 SER 73 H -0.09 0.44 -0.58 -0.55 8.46 7.68 1sn6A19 SER 73 HA -0.30 -0.03 0.57 -0.75 4.49 3.97 1sn6A19 SER 73 HB2 -0.09 0.05 0.26 -0.04 3.95 4.13 1sn6A19 SER 73 HB3 -0.17 -0.02 0.07 -0.04 3.93 3.76 1sn6A19 MET 74 H -0.15 0.51 0.11 -0.55 8.47 8.38 1sn6A19 MET 74 HA -0.10 -0.00 0.33 -0.75 4.52 4.00 1sn6A19 MET 74 HB2 -0.04 0.01 0.13 -0.04 2.15 2.21 1sn6A19 MET 74 HB3 -0.01 -0.02 -0.02 -0.04 2.03 1.95 1sn6A19 MET 74 HG2 -0.02 -0.01 0.01 -0.04 2.63 2.56 1sn6A19 MET 74 HG3 -0.04 0.00 -0.11 -0.04 2.56 2.37 1sn6A19 MET 74 HE3 -0.01 -0.01 -0.10 -0.04 2.10 1.94 1sn6A19 LEU 75 H -0.09 0.82 -0.18 -0.55 8.37 8.37 1sn6A19 LEU 75 HA 0.02 -0.01 0.32 -0.75 4.35 3.93 1sn6A19 LEU 75 HB2 -0.02 0.01 -0.01 -0.04 1.64 1.58 1sn6A19 LEU 75 HB3 0.02 -0.06 -0.02 -0.04 1.64 1.53 1sn6A19 LEU 75 HG -0.02 0.06 -0.01 -0.04 1.64 1.63 1sn6A19 LEU 75 HD13 -0.01 -0.05 -0.27 -0.04 0.93 0.56 1sn6A19 LEU 75 HD23 0.01 -0.01 -0.05 -0.04 0.89 0.80 1sn6A19 HIS 76 H -0.23 0.25 -0.66 -0.55 8.41 7.23 1sn6A19 HIS 76 HA 0.02 -0.15 0.39 -0.75 4.63 4.14 1sn6A19 HIS 76 HB2 0.02 0.10 -0.30 -0.04 3.26 3.04 1sn6A19 HIS 76 HB3 0.02 0.02 0.15 -0.04 3.20 3.35 1sn6A19 HIS 76 HD2 0.01 0.02 -0.01 -0.04 6.97 6.95 1sn6A19 HIS 76 HE1 0.01 -0.13 -0.00 -0.04 7.75 7.58 1sn6A19 LEU 77 H 0.06 0.11 -0.09 -0.55 8.37 7.90 1sn6A19 LEU 77 HA 0.07 0.25 0.61 -0.75 4.35 4.52 1sn6A19 LEU 77 HB2 0.10 -0.02 0.04 -0.04 1.64 1.73 1sn6A19 LEU 77 HB3 0.07 0.03 -0.05 -0.04 1.64 1.65 1sn6A19 LEU 77 HG 0.16 -0.06 -0.38 -0.04 1.64 1.32 1sn6A19 LEU 77 HD13 0.15 -0.01 -0.08 -0.04 0.93 0.95 1sn6A19 LEU 77 HD23 0.06 -0.07 -0.00 -0.04 0.89 0.85 1sn6A19 CYS 78 H 0.09 0.02 -0.14 -0.55 8.50 7.92 1sn6A19 CYS 78 HA 0.06 -0.04 0.41 -0.75 4.58 4.26 1sn6A19 CYS 78 HB2 0.09 0.02 0.19 -0.04 2.97 3.22 1sn6A19 CYS 78 HB3 0.06 -0.01 0.08 -0.04 2.97 3.06 1sn6A19 SER 79 H 0.08 0.03 0.04 -0.55 8.46 8.06 1sn6A19 SER 79 HA 0.02 0.02 0.54 -0.75 4.49 4.31 1sn6A19 SER 79 HB2 0.02 0.14 0.09 -0.04 3.95 4.16 1sn6A19 SER 79 HB3 0.00 -0.04 0.05 -0.04 3.93 3.89 1sn6A19 GLY 80 H -0.00 0.02 0.16 -0.55 8.43 8.07 1sn6A19 GLY 80 HA2 0.01 0.26 0.58 -0.51 4.01 4.35 1sn6A19 GLY 80 HA3 -0.00 -0.05 0.32 -0.51 4.01 3.76 1sn6A19 LEU 81 H -0.02 -0.08 -0.08 -0.55 8.37 7.64 1sn6A19 LEU 81 HA -0.06 0.24 0.76 -0.75 4.35 4.54 1sn6A19 LEU 81 HB2 -0.03 -0.02 0.08 -0.04 1.64 1.63 1sn6A19 LEU 81 HB3 -0.02 0.05 -0.04 -0.04 1.64 1.58 1sn6A19 LEU 81 HG -0.02 -0.10 -0.04 -0.04 1.64 1.44 1sn6A19 LEU 81 HD13 -0.02 0.04 -0.40 -0.04 0.93 0.51 1sn6A19 LEU 81 HD23 -0.01 0.01 -0.04 -0.04 0.89 0.81 1sn6A19 VAL 82 H -0.05 0.11 0.07 -0.55 8.24 7.82 1sn6A19 VAL 82 HA -0.08 0.17 0.57 -0.75 4.13 4.04 1sn6A19 VAL 82 HB -0.03 0.08 -0.03 -0.04 2.12 2.09 1sn6A19 VAL 82 HG13 -0.08 0.01 -0.01 -0.04 0.97 0.84 1sn6A19 VAL 82 HG23 -0.03 -0.01 0.06 -0.04 0.95 0.93 1sn6A19 PRO 83 HA -0.00 -0.04 0.29 -0.51 4.44 4.18 1sn6A19 PRO 83 HB2 0.01 0.02 0.06 -0.04 2.28 2.33 1sn6A19 PRO 83 HB3 0.01 -0.00 0.08 -0.04 2.02 2.07 1sn6A19 PRO 83 HG2 0.02 0.04 0.09 -0.04 2.03 2.14 1sn6A19 PRO 83 HG3 0.02 0.01 0.11 -0.04 2.03 2.13 1sn6A19 PRO 83 HD2 -0.01 0.09 0.21 -0.04 3.68 3.92 1sn6A19 PRO 83 HD3 -0.02 0.27 0.26 -0.04 3.65 4.12 1sn6A19 ARG 84 H -0.00 0.07 0.10 -0.55 8.46 8.08 1sn6A19 ARG 84 HA -0.01 0.17 0.34 -0.75 4.34 4.10 1sn6A19 ARG 84 HB2 -0.00 -0.03 0.10 -0.04 1.90 1.93 1sn6A19 ARG 84 HB3 -0.00 0.01 0.08 -0.04 1.80 1.85 1sn6A19 ARG 84 HG2 -0.01 0.07 0.04 -0.04 1.67 1.73 1sn6A19 ARG 84 HG3 -0.01 -0.03 0.03 -0.04 1.67 1.62 1sn6A19 ARG 84 HD2 -0.01 0.06 -0.03 -0.04 3.22 3.21 1sn6A19 ARG 84 HD3 -0.01 -0.02 -0.00 -0.04 3.22 3.14