============================================================================= 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 13.372 5.219 10.945 -99.200 -91.000 PHE 10 1.000 9.384 -7.029 14.778 -99.200 -91.000 PHE 32 1.000 -9.945 3.913 -3.247 -99.200 -91.000 TYR 54 0.840 -1.438 2.919 -9.245 -99.200 -91.000 HIS 76 0.900 16.158 4.601 -2.778 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sn6A15 SER 1 HA 0.00 -0.07 0.21 -0.75 4.49 3.88 1sn6A15 SER 1 HB2 0.00 0.00 0.06 -0.04 3.95 3.98 1sn6A15 SER 1 HB3 0.00 0.00 -0.04 -0.04 3.93 3.85 1sn6A15 ASP 2 H 0.01 0.14 0.07 -0.55 8.40 8.08 1sn6A15 ASP 2 HA 0.03 -0.06 0.34 -0.75 4.63 4.19 1sn6A15 ASP 2 HB2 0.02 0.25 0.01 -0.04 2.71 2.95 1sn6A15 ASP 2 HB3 0.02 -0.09 0.13 -0.04 2.70 2.72 1sn6A15 VAL 3 H 0.06 0.07 -0.03 -0.55 8.24 7.78 1sn6A15 VAL 3 HA 0.07 0.26 0.71 -0.75 4.13 4.42 1sn6A15 VAL 3 HB 0.13 -0.10 0.13 -0.04 2.12 2.24 1sn6A15 VAL 3 HG13 0.16 0.01 -0.08 -0.04 0.97 1.02 1sn6A15 VAL 3 HG23 0.04 0.03 -0.14 -0.04 0.95 0.84 1sn6A15 TYR 4 H 0.25 0.16 0.12 -0.55 8.29 8.27 1sn6A15 TYR 4 HA 0.02 0.10 0.47 -0.75 4.56 4.40 1sn6A15 TYR 4 HB2 0.01 0.04 0.13 -0.04 3.06 3.20 1sn6A15 TYR 4 HB3 0.02 0.05 -0.06 -0.04 2.98 2.95 1sn6A15 TYR 4 HD2 0.01 -0.06 -0.08 -0.04 7.15 6.99 1sn6A15 TYR 4 HE2 0.01 0.02 -0.02 -0.04 6.85 6.83 1sn6A15 CYS 5 H 0.12 0.05 -0.27 -0.55 8.50 7.86 1sn6A15 CYS 5 HA 0.06 0.08 0.27 -0.75 4.58 4.24 1sn6A15 CYS 5 HB2 0.04 -0.01 0.04 -0.04 2.97 3.01 1sn6A15 CYS 5 HB3 0.04 0.07 -0.08 -0.04 2.97 2.95 1sn6A15 GLU 6 H 0.06 0.18 -0.56 -0.55 8.60 7.73 1sn6A15 GLU 6 HA 0.04 0.09 0.51 -0.75 4.29 4.17 1sn6A15 GLU 6 HB2 0.02 0.12 0.14 -0.04 2.09 2.32 1sn6A15 GLU 6 HB3 0.01 -0.02 0.03 -0.04 1.99 1.97 1sn6A15 GLU 6 HG2 0.03 -0.10 -0.01 -0.04 2.34 2.21 1sn6A15 GLU 6 HG3 0.01 0.13 0.09 -0.04 2.34 2.54 1sn6A15 VAL 7 H 0.03 0.51 0.01 -0.55 8.24 8.24 1sn6A15 VAL 7 HA 0.06 0.02 0.43 -0.75 4.13 3.88 1sn6A15 VAL 7 HB -0.16 0.01 0.11 -0.04 2.12 2.04 1sn6A15 VAL 7 HG13 -0.08 -0.01 0.02 -0.04 0.97 0.86 1sn6A15 VAL 7 HG23 -0.03 0.03 0.08 -0.04 0.95 0.99 1sn6A15 CYS 8 H 0.02 0.55 -0.54 -0.55 8.50 7.97 1sn6A15 CYS 8 HA -0.02 0.03 0.58 -0.75 4.58 4.41 1sn6A15 CYS 8 HB2 0.02 -0.02 0.04 -0.04 2.97 2.97 1sn6A15 CYS 8 HB3 0.04 0.10 0.08 -0.04 2.97 3.14 1sn6A15 GLU 9 H 0.05 0.36 -0.27 -0.55 8.60 8.19 1sn6A15 GLU 9 HA 0.02 0.13 0.66 -0.75 4.29 4.35 1sn6A15 GLU 9 HB2 0.06 0.07 0.13 -0.04 2.09 2.31 1sn6A15 GLU 9 HB3 0.04 -0.08 0.04 -0.04 1.99 1.95 1sn6A15 GLU 9 HG2 0.02 -0.05 0.04 -0.04 2.34 2.31 1sn6A15 GLU 9 HG3 0.03 0.09 0.05 -0.04 2.34 2.47 1sn6A15 PHE 10 H 0.16 0.46 -0.08 -0.55 8.34 8.32 1sn6A15 PHE 10 HA -0.01 0.09 0.53 -0.75 4.62 4.48 1sn6A15 PHE 10 HB2 -0.01 0.03 0.08 -0.04 3.15 3.21 1sn6A15 PHE 10 HB3 -0.03 0.03 0.14 -0.04 3.06 3.16 1sn6A15 PHE 10 HD2 -0.02 0.01 -0.03 -0.04 7.28 7.21 1sn6A15 PHE 10 HE2 -0.01 0.01 -0.01 -0.04 7.38 7.32 1sn6A15 PHE 10 HZ -0.01 0.01 -0.00 -0.04 7.32 7.28 1sn6A15 LEU 11 H 0.06 0.36 -0.14 -0.55 8.37 8.11 1sn6A15 LEU 11 HA -0.26 0.09 0.62 -0.75 4.35 4.05 1sn6A15 LEU 11 HB2 -0.02 0.06 0.18 -0.04 1.64 1.81 1sn6A15 LEU 11 HB3 -0.04 -0.01 0.04 -0.04 1.64 1.58 1sn6A15 LEU 11 HG 0.18 -0.02 0.10 -0.04 1.64 1.86 1sn6A15 LEU 11 HD13 -0.00 0.02 0.05 -0.04 0.93 0.95 1sn6A15 LEU 11 HD23 0.05 -0.00 -0.00 -0.04 0.89 0.90 1sn6A15 VAL 12 H -0.03 0.33 -0.09 -0.55 8.24 7.90 1sn6A15 VAL 12 HA -0.04 0.01 0.38 -0.75 4.13 3.73 1sn6A15 VAL 12 HB -0.01 0.14 0.20 -0.04 2.12 2.41 1sn6A15 VAL 12 HG13 -0.01 -0.05 0.10 -0.04 0.97 0.98 1sn6A15 VAL 12 HG23 -0.01 -0.07 0.16 -0.04 0.95 0.99 1sn6A15 LYS 13 H -0.09 0.11 -0.94 -0.55 8.42 6.95 1sn6A15 LYS 13 HA -0.05 0.07 0.65 -0.75 4.32 4.24 1sn6A15 LYS 13 HB2 -0.03 0.01 0.09 -0.04 1.87 1.90 1sn6A15 LYS 13 HB3 -0.10 0.09 0.17 -0.04 1.79 1.90 1sn6A15 LYS 13 HG2 -0.05 -0.04 -0.02 -0.04 1.46 1.31 1sn6A15 LYS 13 HG3 -0.02 -0.06 0.03 -0.04 1.46 1.36 1sn6A15 LYS 13 HD2 -0.01 -0.04 -0.02 -0.04 1.69 1.57 1sn6A15 LYS 13 HD3 -0.01 0.03 0.00 -0.04 1.68 1.66 1sn6A15 LYS 13 HE2 -0.19 0.10 -0.15 -0.04 2.99 2.70 1sn6A15 LYS 13 HE3 -0.08 -0.05 -0.25 -0.04 2.99 2.56 1sn6A15 GLU 14 H -0.27 0.43 -0.04 -0.55 8.60 8.17 1sn6A15 GLU 14 HA -0.16 0.02 0.46 -0.75 4.29 3.86 1sn6A15 GLU 14 HB2 -0.62 0.13 0.25 -0.04 2.09 1.81 1sn6A15 GLU 14 HB3 -0.33 -0.02 0.21 -0.04 1.99 1.81 1sn6A15 GLU 14 HG2 -0.17 -0.02 0.08 -0.04 2.34 2.20 1sn6A15 GLU 14 HG3 -0.24 -0.02 0.03 -0.04 2.34 2.07 1sn6A15 VAL 15 H -0.14 0.69 -0.03 -0.55 8.24 8.21 1sn6A15 VAL 15 HA -0.06 -0.00 0.39 -0.75 4.13 3.70 1sn6A15 VAL 15 HB -0.07 0.02 0.09 -0.04 2.12 2.12 1sn6A15 VAL 15 HG13 -0.04 -0.01 -0.05 -0.04 0.97 0.83 1sn6A15 VAL 15 HG23 -0.03 -0.02 -0.01 -0.04 0.95 0.84 1sn6A15 THR 16 H -0.06 0.29 -0.45 -0.55 8.28 7.51 1sn6A15 THR 16 HA -0.02 -0.02 0.34 -0.75 4.39 3.93 1sn6A15 THR 16 HB -0.03 -0.02 0.06 -0.04 4.32 4.30 1sn6A15 THR 16 HG23 -0.02 -0.03 0.15 -0.04 1.22 1.28 1sn6A15 LYS 17 H -0.05 0.55 -0.16 -0.55 8.42 8.20 1sn6A15 LYS 17 HA -0.03 -0.02 0.38 -0.75 4.32 3.89 1sn6A15 LYS 17 HB2 -0.06 0.25 0.22 -0.04 1.87 2.24 1sn6A15 LYS 17 HB3 -0.03 -0.07 0.06 -0.04 1.79 1.70 1sn6A15 LYS 17 HG2 -0.04 0.09 0.13 -0.04 1.46 1.59 1sn6A15 LYS 17 HG3 -0.05 -0.07 0.06 -0.04 1.46 1.36 1sn6A15 LYS 17 HD2 -0.02 -0.03 0.05 -0.04 1.69 1.65 1sn6A15 LYS 17 HD3 -0.02 0.00 0.08 -0.04 1.68 1.70 1sn6A15 LYS 17 HE2 -0.02 0.01 0.02 -0.04 2.99 2.96 1sn6A15 LYS 17 HE3 -0.02 -0.03 0.01 -0.04 2.99 2.92 1sn6A15 LEU 18 H -0.04 0.41 -0.40 -0.55 8.37 7.79 1sn6A15 LEU 18 HA -0.02 0.09 0.76 -0.75 4.35 4.43 1sn6A15 LEU 18 HB2 -0.02 -0.06 0.09 -0.04 1.64 1.61 1sn6A15 LEU 18 HB3 -0.03 0.04 0.12 -0.04 1.64 1.73 1sn6A15 LEU 18 HG -0.03 0.12 0.09 -0.04 1.64 1.78 1sn6A15 LEU 18 HD13 -0.01 -0.04 -0.20 -0.04 0.93 0.64 1sn6A15 LEU 18 HD23 -0.03 -0.02 0.01 -0.04 0.89 0.81 1sn6A15 ILE 19 H -0.03 0.93 0.25 -0.55 8.25 8.86 1sn6A15 ILE 19 HA -0.01 -0.10 0.46 -0.75 4.18 3.77 1sn6A15 ILE 19 HB -0.02 0.14 -0.08 -0.04 1.89 1.88 1sn6A15 ILE 19 HG12 -0.01 -0.04 0.03 -0.04 1.49 1.44 1sn6A15 ILE 19 HG13 -0.01 -0.04 0.00 -0.04 1.21 1.12 1sn6A15 ILE 19 HG23 -0.01 0.00 -0.16 -0.04 0.93 0.72 1sn6A15 ILE 19 HD13 -0.01 -0.01 -0.08 -0.04 0.88 0.73 1sn6A15 ASP 20 H -0.02 0.82 -0.39 -0.55 8.40 8.26 1sn6A15 ASP 20 HA -0.01 -0.02 0.32 -0.75 4.63 4.16 1sn6A15 ASP 20 HB2 -0.01 0.09 0.04 -0.04 2.71 2.79 1sn6A15 ASP 20 HB3 -0.01 -0.01 -0.01 -0.04 2.70 2.63 1sn6A15 ASN 21 H -0.01 0.22 -0.47 -0.55 8.53 7.73 1sn6A15 ASN 21 HA -0.00 0.12 0.47 -0.75 4.76 4.60 1sn6A15 ASN 21 HB2 -0.00 -0.02 -0.07 -0.04 2.88 2.75 1sn6A15 ASN 21 HB3 -0.00 -0.09 0.14 -0.04 2.79 2.80 1sn6A15 ASN 21 HD21 0.00 -0.12 0.11 -0.04 7.03 6.98 1sn6A15 ASN 21 HD22 -0.00 -0.07 0.06 -0.04 7.74 7.69 1sn6A15 ASN 22 H -0.00 0.29 0.04 -0.55 8.53 8.31 1sn6A15 ASN 22 HA -0.00 0.10 0.64 -0.75 4.76 4.74 1sn6A15 ASN 22 HB2 -0.01 -0.08 0.06 -0.04 2.88 2.82 1sn6A15 ASN 22 HB3 -0.01 0.26 0.13 -0.04 2.79 3.13 1sn6A15 ASN 22 HD21 -0.01 -0.03 -0.04 -0.04 7.03 6.92 1sn6A15 ASN 22 HD22 -0.01 -0.03 -0.07 -0.04 7.74 7.59 1sn6A15 LYS 23 H 0.00 0.20 0.00 -0.55 8.42 8.07 1sn6A15 LYS 23 HA 0.00 0.09 0.86 -0.75 4.32 4.53 1sn6A15 LYS 23 HB2 0.01 -0.05 0.03 -0.04 1.87 1.82 1sn6A15 LYS 23 HB3 0.00 0.02 -0.10 -0.04 1.79 1.67 1sn6A15 LYS 23 HG2 0.00 -0.00 0.00 -0.04 1.46 1.42 1sn6A15 LYS 23 HG3 0.01 0.02 0.18 -0.04 1.46 1.62 1sn6A15 LYS 23 HD2 0.02 0.21 -0.34 -0.04 1.69 1.53 1sn6A15 LYS 23 HD3 0.02 -0.06 -0.08 -0.04 1.68 1.51 1sn6A15 LYS 23 HE2 0.02 0.02 -0.02 -0.04 2.99 2.96 1sn6A15 LYS 23 HE3 0.02 0.04 -0.01 -0.04 2.99 3.00 1sn6A15 THR 24 H 0.01 0.08 0.09 -0.55 8.28 7.91 1sn6A15 THR 24 HA 0.01 0.29 0.58 -0.75 4.39 4.51 1sn6A15 THR 24 HB 0.01 -0.13 0.21 -0.04 4.32 4.36 1sn6A15 THR 24 HG23 0.01 0.06 -0.03 -0.04 1.22 1.22 1sn6A15 GLU 25 H 0.02 0.24 0.13 -0.55 8.60 8.43 1sn6A15 GLU 25 HA 0.04 0.18 0.60 -0.75 4.29 4.36 1sn6A15 GLU 25 HB2 0.02 0.05 0.06 -0.04 2.09 2.17 1sn6A15 GLU 25 HB3 0.03 -0.03 0.11 -0.04 1.99 2.07 1sn6A15 GLU 25 HG2 0.02 0.02 -0.02 -0.04 2.34 2.31 1sn6A15 GLU 25 HG3 0.03 0.09 -0.12 -0.04 2.34 2.29 1sn6A15 LYS 26 H 0.02 0.07 -0.46 -0.55 8.42 7.50 1sn6A15 LYS 26 HA 0.03 0.19 0.62 -0.75 4.32 4.41 1sn6A15 LYS 26 HB2 0.02 0.03 0.02 -0.04 1.87 1.89 1sn6A15 LYS 26 HB3 0.02 0.09 0.04 -0.04 1.79 1.89 1sn6A15 LYS 26 HG2 0.01 -0.14 0.04 -0.04 1.46 1.34 1sn6A15 LYS 26 HG3 0.01 0.10 0.01 -0.04 1.46 1.55 1sn6A15 LYS 26 HD2 0.01 0.08 -0.05 -0.04 1.69 1.70 1sn6A15 LYS 26 HD3 0.02 -0.13 -0.40 -0.04 1.68 1.13 1sn6A15 LYS 26 HE2 0.01 -0.06 -0.00 -0.04 2.99 2.89 1sn6A15 LYS 26 HE3 0.01 0.06 -0.01 -0.04 2.99 3.01 1sn6A15 GLU 27 H 0.02 0.11 -0.10 -0.55 8.60 8.09 1sn6A15 GLU 27 HA 0.02 0.14 0.44 -0.75 4.29 4.14 1sn6A15 GLU 27 HB2 0.01 0.07 0.01 -0.04 2.09 2.14 1sn6A15 GLU 27 HB3 0.01 0.05 0.08 -0.04 1.99 2.09 1sn6A15 GLU 27 HG2 0.01 -0.14 0.03 -0.04 2.34 2.21 1sn6A15 GLU 27 HG3 0.01 0.08 0.04 -0.04 2.34 2.42 1sn6A15 ILE 28 H 0.05 -0.01 -0.79 -0.55 8.25 6.95 1sn6A15 ILE 28 HA 0.06 0.17 0.58 -0.75 4.18 4.23 1sn6A15 ILE 28 HB 0.10 -0.06 0.12 -0.04 1.89 2.01 1sn6A15 ILE 28 HG12 0.05 0.08 -0.01 -0.04 1.49 1.56 1sn6A15 ILE 28 HG13 0.07 0.05 -0.04 -0.04 1.21 1.25 1sn6A15 ILE 28 HG23 0.28 0.02 -0.09 -0.04 0.93 1.09 1sn6A15 ILE 28 HD13 0.04 0.01 -0.10 -0.04 0.88 0.79 1sn6A15 LEU 29 H 0.12 0.34 0.02 -0.55 8.37 8.30 1sn6A15 LEU 29 HA 0.23 0.03 0.31 -0.75 4.35 4.16 1sn6A15 LEU 29 HB2 0.05 0.12 0.16 -0.04 1.64 1.93 1sn6A15 LEU 29 HB3 0.05 0.03 0.00 -0.04 1.64 1.68 1sn6A15 LEU 29 HG -0.04 0.01 0.04 -0.04 1.64 1.61 1sn6A15 LEU 29 HD13 0.03 0.02 0.07 -0.04 0.93 1.01 1sn6A15 LEU 29 HD23 -0.01 0.01 0.01 -0.04 0.89 0.85 1sn6A15 ASP 30 H 0.08 0.11 -0.96 -0.55 8.40 7.08 1sn6A15 ASP 30 HA 0.06 0.06 0.41 -0.75 4.63 4.41 1sn6A15 ASP 30 HB2 0.03 -0.02 0.04 -0.04 2.71 2.73 1sn6A15 ASP 30 HB3 0.03 -0.02 -0.04 -0.04 2.70 2.62 1sn6A15 ALA 31 H 0.05 0.29 -0.22 -0.55 8.40 7.97 1sn6A15 ALA 31 HA -0.03 -0.02 0.37 -0.75 4.34 3.91 1sn6A15 ALA 31 HB3 -0.12 0.04 0.20 -0.04 1.41 1.49 1sn6A15 PHE 32 H 0.15 0.52 -0.26 -0.55 8.34 8.19 1sn6A15 PHE 32 HA 0.00 -0.13 0.35 -0.75 4.62 4.09 1sn6A15 PHE 32 HB2 0.01 0.16 0.06 -0.04 3.15 3.34 1sn6A15 PHE 32 HB3 0.01 0.02 -0.04 -0.04 3.06 3.00 1sn6A15 PHE 32 HD2 0.01 0.02 -0.16 -0.04 7.28 7.10 1sn6A15 PHE 32 HE2 0.01 -0.02 -0.03 -0.04 7.38 7.30 1sn6A15 PHE 32 HZ 0.01 0.02 -0.01 -0.04 7.32 7.30 1sn6A15 ASP 33 H 0.14 0.41 -0.44 -0.55 8.40 7.96 1sn6A15 ASP 33 HA 0.07 -0.00 0.28 -0.75 4.63 4.22 1sn6A15 ASP 33 HB2 0.04 0.12 0.07 -0.04 2.71 2.90 1sn6A15 ASP 33 HB3 0.04 -0.08 0.11 -0.04 2.70 2.72 1sn6A15 LYS 34 H 0.02 0.68 -0.74 -0.55 8.42 7.82 1sn6A15 LYS 34 HA 0.00 0.11 0.80 -0.75 4.32 4.48 1sn6A15 LYS 34 HB2 -0.03 -0.06 0.26 -0.04 1.87 2.00 1sn6A15 LYS 34 HB3 -0.02 -0.07 0.04 -0.04 1.79 1.70 1sn6A15 LYS 34 HG2 0.00 -0.02 -0.12 -0.04 1.46 1.28 1sn6A15 LYS 34 HG3 0.01 0.25 -0.11 -0.04 1.46 1.57 1sn6A15 LYS 34 HD2 -0.02 -0.05 0.01 -0.04 1.69 1.59 1sn6A15 LYS 34 HD3 -0.01 -0.03 -0.04 -0.04 1.68 1.56 1sn6A15 LYS 34 HE2 0.01 -0.02 -0.61 -0.04 2.99 2.33 1sn6A15 LYS 34 HE3 -0.00 -0.03 -0.10 -0.04 2.99 2.81 1sn6A15 MET 35 H -0.06 0.40 0.17 -0.55 8.47 8.43 1sn6A15 MET 35 HA -0.03 0.06 0.50 -0.75 4.52 4.29 1sn6A15 MET 35 HB2 -0.14 -0.01 0.05 -0.04 2.15 2.01 1sn6A15 MET 35 HB3 -0.07 -0.00 0.06 -0.04 2.03 1.97 1sn6A15 MET 35 HG2 -0.09 0.01 0.03 -0.04 2.63 2.55 1sn6A15 MET 35 HG3 -0.10 0.02 0.11 -0.04 2.56 2.55 1sn6A15 MET 35 HE3 -0.53 0.04 -0.26 -0.04 2.10 1.30 1sn6A15 CYS 36 H 0.00 0.23 0.02 -0.55 8.50 8.20 1sn6A15 CYS 36 HA 0.05 -0.01 0.42 -0.75 4.58 4.28 1sn6A15 CYS 36 HB2 0.25 -0.12 0.12 -0.04 2.97 3.17 1sn6A15 CYS 36 HB3 0.16 0.21 0.02 -0.04 2.97 3.32 1sn6A15 SER 37 H 0.02 0.19 -1.58 -0.55 8.46 6.53 1sn6A15 SER 37 HA 0.03 0.08 0.52 -0.75 4.49 4.36 1sn6A15 SER 37 HB2 0.02 0.19 -0.04 -0.04 3.95 4.08 1sn6A15 SER 37 HB3 0.01 -0.03 0.12 -0.04 3.93 3.98 1sn6A15 LYS 38 H 0.01 0.28 0.05 -0.55 8.42 8.21 1sn6A15 LYS 38 HA 0.01 0.06 0.46 -0.75 4.32 4.10 1sn6A15 LYS 38 HB2 0.00 -0.06 0.07 -0.04 1.87 1.84 1sn6A15 LYS 38 HB3 -0.00 -0.01 0.10 -0.04 1.79 1.84 1sn6A15 LYS 38 HG2 -0.00 0.24 0.19 -0.04 1.46 1.86 1sn6A15 LYS 38 HG3 -0.00 -0.06 -0.19 -0.04 1.46 1.17 1sn6A15 LYS 38 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.61 1sn6A15 LYS 38 HD3 -0.01 0.01 0.08 -0.04 1.68 1.73 1sn6A15 LYS 38 HE2 -0.02 0.05 0.08 -0.04 2.99 3.06 1sn6A15 LYS 38 HE3 -0.01 -0.04 -0.01 -0.04 2.99 2.89 1sn6A15 LEU 39 H 0.02 0.07 -0.58 -0.55 8.37 7.33 1sn6A15 LEU 39 HA 0.01 0.00 0.26 -0.75 4.35 3.87 1sn6A15 LEU 39 HB2 0.03 0.02 -0.07 -0.04 1.64 1.59 1sn6A15 LEU 39 HB3 0.02 -0.02 -0.35 -0.04 1.64 1.26 1sn6A15 LEU 39 HG 0.01 -0.02 -0.02 -0.04 1.64 1.58 1sn6A15 LEU 39 HD13 0.03 0.00 -0.05 -0.04 0.93 0.86 1sn6A15 LEU 39 HD23 0.03 -0.06 -0.19 -0.04 0.89 0.62 1sn6A15 PRO 40 HA 0.01 0.12 0.40 -0.51 4.44 4.46 1sn6A15 PRO 40 HB2 0.01 -0.20 0.07 -0.04 2.28 2.11 1sn6A15 PRO 40 HB3 0.00 0.09 0.14 -0.04 2.02 2.21 1sn6A15 PRO 40 HG2 0.00 -0.03 0.10 -0.04 2.03 2.06 1sn6A15 PRO 40 HG3 0.00 0.09 0.10 -0.04 2.03 2.19 1sn6A15 PRO 40 HD2 0.01 0.05 0.15 -0.04 3.68 3.84 1sn6A15 PRO 40 HD3 0.01 0.23 0.18 -0.04 3.65 4.03 1sn6A15 LYS 41 H 0.01 0.20 0.19 -0.55 8.42 8.26 1sn6A15 LYS 41 HA 0.01 0.16 0.33 -0.75 4.32 4.07 1sn6A15 LYS 41 HB2 0.01 0.08 0.17 -0.04 1.87 2.09 1sn6A15 LYS 41 HB3 0.01 -0.08 0.09 -0.04 1.79 1.77 1sn6A15 LYS 41 HG2 0.01 -0.03 -0.15 -0.04 1.46 1.24 1sn6A15 LYS 41 HG3 0.01 0.05 0.06 -0.04 1.46 1.54 1sn6A15 LYS 41 HD2 0.01 0.04 0.02 -0.04 1.69 1.72 1sn6A15 LYS 41 HD3 0.00 -0.02 0.01 -0.04 1.68 1.64 1sn6A15 LYS 41 HE2 0.00 -0.02 -0.03 -0.04 2.99 2.89 1sn6A15 LYS 41 HE3 0.00 0.01 -0.01 -0.04 2.99 2.95 1sn6A15 SER 42 H 0.01 0.06 -0.40 -0.55 8.46 7.58 1sn6A15 SER 42 HA 0.00 0.08 0.40 -0.75 4.49 4.21 1sn6A15 SER 42 HB2 0.00 -0.07 0.11 -0.04 3.95 3.95 1sn6A15 SER 42 HB3 0.00 0.05 0.01 -0.04 3.93 3.95 1sn6A15 LEU 43 H 0.01 0.17 -0.04 -0.55 8.37 7.95 1sn6A15 LEU 43 HA 0.01 0.04 0.52 -0.75 4.35 4.16 1sn6A15 LEU 43 HB2 0.01 0.08 0.05 -0.04 1.64 1.73 1sn6A15 LEU 43 HB3 0.01 0.00 0.11 -0.04 1.64 1.72 1sn6A15 LEU 43 HG 0.00 0.04 0.03 -0.04 1.64 1.67 1sn6A15 LEU 43 HD13 0.00 0.00 -0.03 -0.04 0.93 0.87 1sn6A15 LEU 43 HD23 0.00 -0.01 -0.00 -0.04 0.89 0.84 1sn6A15 SER 44 H 0.01 0.34 -0.88 -0.55 8.46 7.39 1sn6A15 SER 44 HA 0.03 0.07 0.58 -0.75 4.49 4.42 1sn6A15 SER 44 HB2 0.03 0.22 -0.03 -0.04 3.95 4.12 1sn6A15 SER 44 HB3 0.02 0.13 -0.58 -0.04 3.93 3.46 1sn6A15 GLU 45 H 0.01 0.54 -0.04 -0.55 8.60 8.56 1sn6A15 GLU 45 HA 0.00 0.11 0.59 -0.75 4.29 4.24 1sn6A15 GLU 45 HB2 0.00 -0.04 0.11 -0.04 2.09 2.12 1sn6A15 GLU 45 HB3 0.00 0.14 0.18 -0.04 1.99 2.27 1sn6A15 GLU 45 HG2 0.00 0.15 0.14 -0.04 2.34 2.59 1sn6A15 GLU 45 HG3 0.00 -0.08 -0.20 -0.04 2.34 2.02 1sn6A15 GLU 46 H 0.00 0.29 -0.21 -0.55 8.60 8.13 1sn6A15 GLU 46 HA -0.00 0.10 0.58 -0.75 4.29 4.21 1sn6A15 GLU 46 HB2 0.00 0.04 0.11 -0.04 2.09 2.20 1sn6A15 GLU 46 HB3 -0.01 -0.01 0.03 -0.04 1.99 1.97 1sn6A15 GLU 46 HG2 -0.00 -0.01 0.01 -0.04 2.34 2.31 1sn6A15 GLU 46 HG3 0.00 0.08 0.03 -0.04 2.34 2.41 1sn6A15 CYS 47 H 0.01 0.25 -0.50 -0.55 8.50 7.72 1sn6A15 CYS 47 HA 0.00 0.07 0.56 -0.75 4.58 4.45 1sn6A15 CYS 47 HB2 0.06 -0.03 0.12 -0.04 2.97 3.07 1sn6A15 CYS 47 HB3 0.04 0.23 0.27 -0.04 2.97 3.48 1sn6A15 GLN 48 H -0.01 0.27 -0.40 -0.55 8.47 7.79 1sn6A15 GLN 48 HA -0.13 0.09 0.65 -0.75 4.36 4.22 1sn6A15 GLN 48 HB2 -0.01 0.14 0.13 -0.04 2.15 2.37 1sn6A15 GLN 48 HB3 -0.03 -0.05 0.02 -0.04 2.02 1.92 1sn6A15 GLN 48 HG2 0.04 -0.01 -0.10 -0.04 2.40 2.29 1sn6A15 GLN 48 HG3 0.02 0.05 -0.02 -0.04 2.39 2.41 1sn6A15 GLN 48 HE21 0.02 -0.02 -0.03 -0.04 6.97 6.90 1sn6A15 GLN 48 HE22 0.01 0.02 -0.03 -0.04 7.69 7.65 1sn6A15 GLU 49 H -0.02 0.13 -0.44 -0.55 8.60 7.72 1sn6A15 GLU 49 HA -0.02 0.07 0.47 -0.75 4.29 4.06 1sn6A15 GLU 49 HB2 -0.01 0.21 0.19 -0.04 2.09 2.44 1sn6A15 GLU 49 HB3 -0.01 0.01 0.17 -0.04 1.99 2.13 1sn6A15 GLU 49 HG2 0.01 -0.02 -0.18 -0.04 2.34 2.11 1sn6A15 GLU 49 HG3 -0.00 -0.02 0.05 -0.04 2.34 2.33 1sn6A15 VAL 50 H -0.03 0.40 -0.25 -0.55 8.24 7.81 1sn6A15 VAL 50 HA 0.08 0.07 0.42 -0.75 4.13 3.95 1sn6A15 VAL 50 HB -0.04 0.09 0.11 -0.04 2.12 2.24 1sn6A15 VAL 50 HG13 -0.08 0.01 -0.01 -0.04 0.97 0.84 1sn6A15 VAL 50 HG23 -0.16 -0.01 -0.06 -0.04 0.95 0.68 1sn6A15 VAL 51 H -0.13 0.32 -0.36 -0.55 8.24 7.51 1sn6A15 VAL 51 HA -0.18 0.20 0.29 -0.75 4.13 3.69 1sn6A15 VAL 51 HB -0.30 0.09 0.11 -0.04 2.12 1.98 1sn6A15 VAL 51 HG13 -0.41 -0.01 -0.11 -0.04 0.97 0.39 1sn6A15 VAL 51 HG23 -1.19 -0.00 0.11 -0.04 0.95 -0.17 1sn6A15 ASP 52 H -0.08 0.41 -0.45 -0.55 8.40 7.74 1sn6A15 ASP 52 HA -0.05 -0.08 0.31 -0.75 4.63 4.06 1sn6A15 ASP 52 HB2 -0.04 0.03 0.11 -0.04 2.71 2.77 1sn6A15 ASP 52 HB3 -0.02 0.20 0.07 -0.04 2.70 2.91 1sn6A15 THR 53 H 0.04 0.27 -0.55 -0.55 8.28 7.49 1sn6A15 THR 53 HA -0.05 0.01 0.60 -0.75 4.39 4.19 1sn6A15 THR 53 HB 0.26 0.03 0.18 -0.04 4.32 4.75 1sn6A15 THR 53 HG23 -0.07 -0.04 0.04 -0.04 1.22 1.11 1sn6A15 TYR 54 H 0.14 0.60 -0.16 -0.55 8.29 8.32 1sn6A15 TYR 54 HA -0.02 -0.03 0.85 -0.75 4.56 4.61 1sn6A15 TYR 54 HB2 -0.05 -0.01 -0.02 -0.04 3.06 2.95 1sn6A15 TYR 54 HB3 -0.01 -0.07 0.10 -0.04 2.98 2.96 1sn6A15 TYR 54 HD2 -0.01 0.02 -0.17 -0.04 7.15 6.95 1sn6A15 TYR 54 HE2 -0.00 -0.01 -0.04 -0.04 6.85 6.75 1sn6A15 GLY 55 H -0.03 0.04 -0.14 -0.55 8.43 7.75 1sn6A15 GLY 55 HA2 0.02 0.14 0.70 -0.51 4.01 4.36 1sn6A15 GLY 55 HA3 -0.03 0.10 0.33 -0.51 4.01 3.90 1sn6A15 SER 56 H -0.02 0.29 0.13 -0.55 8.46 8.31 1sn6A15 SER 56 HA 0.00 0.02 0.36 -0.75 4.49 4.11 1sn6A15 SER 56 HB2 -0.01 0.02 0.15 -0.04 3.95 4.08 1sn6A15 SER 56 HB3 -0.02 0.03 0.18 -0.04 3.93 4.08 1sn6A15 SER 57 H -0.03 -0.14 -0.96 -0.55 8.46 6.77 1sn6A15 SER 57 HA -0.03 0.19 0.63 -0.75 4.49 4.53 1sn6A15 SER 57 HB2 -0.11 -0.05 0.14 -0.04 3.95 3.89 1sn6A15 SER 57 HB3 -0.08 0.06 0.02 -0.04 3.93 3.88 1sn6A15 ILE 58 H -0.03 0.12 0.03 -0.55 8.25 7.82 1sn6A15 ILE 58 HA 0.04 0.02 0.31 -0.75 4.18 3.80 1sn6A15 ILE 58 HB 0.16 0.00 0.07 -0.04 1.89 2.08 1sn6A15 ILE 58 HG12 0.09 0.03 -0.20 -0.04 1.49 1.36 1sn6A15 ILE 58 HG13 0.14 -0.00 0.01 -0.04 1.21 1.31 1sn6A15 ILE 58 HG23 0.09 0.09 -0.28 -0.04 0.93 0.78 1sn6A15 ILE 58 HD13 0.15 0.01 -0.06 -0.04 0.88 0.94 1sn6A15 LEU 59 H 0.04 0.29 -0.60 -0.55 8.37 7.54 1sn6A15 LEU 59 HA 0.04 0.08 0.51 -0.75 4.35 4.22 1sn6A15 LEU 59 HB2 0.03 -0.03 -0.04 -0.04 1.64 1.55 1sn6A15 LEU 59 HB3 0.04 0.03 -0.06 -0.04 1.64 1.61 1sn6A15 LEU 59 HG 0.06 0.14 -0.01 -0.04 1.64 1.79 1sn6A15 LEU 59 HD13 0.06 -0.04 -0.12 -0.04 0.93 0.80 1sn6A15 LEU 59 HD23 0.10 0.01 -0.10 -0.04 0.89 0.86 1sn6A15 SER 60 H 0.01 0.19 -0.12 -0.55 8.46 7.99 1sn6A15 SER 60 HA 0.00 0.09 0.52 -0.75 4.49 4.35 1sn6A15 SER 60 HB2 0.00 -0.07 0.23 -0.04 3.95 4.07 1sn6A15 SER 60 HB3 -0.01 0.08 0.22 -0.04 3.93 4.18 1sn6A15 ILE 61 H 0.01 0.54 -0.69 -0.55 8.25 7.56 1sn6A15 ILE 61 HA -0.00 0.04 0.74 -0.75 4.18 4.20 1sn6A15 ILE 61 HB -0.01 -0.04 -0.36 -0.04 1.89 1.43 1sn6A15 ILE 61 HG12 -0.01 -0.01 -0.05 -0.04 1.49 1.38 1sn6A15 ILE 61 HG13 -0.02 -0.02 -0.12 -0.04 1.21 1.00 1sn6A15 ILE 61 HG23 0.01 0.06 -0.14 -0.04 0.93 0.83 1sn6A15 ILE 61 HD13 -0.00 -0.00 -0.29 -0.04 0.88 0.55 1sn6A15 LEU 62 H 0.01 0.34 -0.04 -0.55 8.37 8.14 1sn6A15 LEU 62 HA 0.01 -0.02 0.20 -0.75 4.35 3.79 1sn6A15 LEU 62 HB2 0.02 0.12 0.05 -0.04 1.64 1.79 1sn6A15 LEU 62 HB3 0.01 -0.03 0.11 -0.04 1.64 1.69 1sn6A15 LEU 62 HG 0.03 -0.00 0.10 -0.04 1.64 1.72 1sn6A15 LEU 62 HD13 0.03 0.01 0.02 -0.04 0.93 0.95 1sn6A15 LEU 62 HD23 0.02 -0.02 -0.06 -0.04 0.89 0.79 1sn6A15 LEU 63 H 0.00 -0.10 -1.60 -0.55 8.37 6.13 1sn6A15 LEU 63 HA -0.00 0.12 0.73 -0.75 4.35 4.44 1sn6A15 LEU 63 HB2 -0.00 -0.06 -0.00 -0.04 1.64 1.54 1sn6A15 LEU 63 HB3 -0.00 0.08 0.06 -0.04 1.64 1.73 1sn6A15 LEU 63 HG 0.00 -0.18 -0.16 -0.04 1.64 1.26 1sn6A15 LEU 63 HD13 0.00 0.02 -0.00 -0.04 0.93 0.91 1sn6A15 LEU 63 HD23 0.01 -0.08 -0.24 -0.04 0.89 0.54 1sn6A15 GLU 64 H -0.00 0.13 0.09 -0.55 8.60 8.28 1sn6A15 GLU 64 HA -0.00 0.21 0.86 -0.75 4.29 4.60 1sn6A15 GLU 64 HB2 -0.00 -0.03 0.19 -0.04 2.09 2.21 1sn6A15 GLU 64 HB3 -0.00 -0.03 0.01 -0.04 1.99 1.92 1sn6A15 GLU 64 HG2 -0.00 0.05 -0.05 -0.04 2.34 2.30 1sn6A15 GLU 64 HG3 -0.00 -0.01 -0.33 -0.04 2.34 1.96 1sn6A15 GLU 65 H -0.00 0.20 0.26 -0.55 8.60 8.50 1sn6A15 GLU 65 HA -0.00 0.02 0.36 -0.75 4.29 3.91 1sn6A15 GLU 65 HB2 -0.01 0.00 0.05 -0.04 2.09 2.09 1sn6A15 GLU 65 HB3 -0.01 -0.03 0.15 -0.04 1.99 2.06 1sn6A15 GLU 65 HG2 -0.01 -0.01 0.11 -0.04 2.34 2.39 1sn6A15 GLU 65 HG3 -0.01 0.11 0.25 -0.04 2.34 2.65 1sn6A15 VAL 66 H -0.00 0.02 -1.47 -0.55 8.24 6.24 1sn6A15 VAL 66 HA 0.00 0.03 0.70 -0.75 4.13 4.10 1sn6A15 VAL 66 HB 0.00 0.17 -0.37 -0.04 2.12 1.89 1sn6A15 VAL 66 HG13 0.01 0.00 -0.30 -0.04 0.97 0.64 1sn6A15 VAL 66 HG23 0.01 -0.00 -0.27 -0.04 0.95 0.65 1sn6A15 SER 67 H 0.00 0.05 0.08 -0.55 8.46 8.04 1sn6A15 SER 67 HA -0.00 0.33 0.57 -0.75 4.49 4.64 1sn6A15 SER 67 HB2 0.00 -0.14 0.17 -0.04 3.95 3.94 1sn6A15 SER 67 HB3 0.00 -0.05 0.11 -0.04 3.93 3.95 1sn6A15 PRO 68 HA -0.00 0.13 0.30 -0.51 4.44 4.35 1sn6A15 PRO 68 HB2 -0.02 -0.03 -0.17 -0.04 2.28 2.02 1sn6A15 PRO 68 HB3 -0.02 0.32 0.01 -0.04 2.02 2.29 1sn6A15 PRO 68 HG2 -0.01 -0.02 0.11 -0.04 2.03 2.06 1sn6A15 PRO 68 HG3 -0.02 0.13 0.19 -0.04 2.03 2.29 1sn6A15 PRO 68 HD2 -0.01 0.02 0.26 -0.04 3.68 3.91 1sn6A15 PRO 68 HD3 -0.01 0.38 0.27 -0.04 3.65 4.25 1sn6A15 GLU 69 H 0.00 0.04 -0.66 -0.55 8.60 7.44 1sn6A15 GLU 69 HA 0.01 0.13 0.51 -0.75 4.29 4.18 1sn6A15 GLU 69 HB2 0.01 0.00 -0.01 -0.04 2.09 2.04 1sn6A15 GLU 69 HB3 0.01 0.04 0.02 -0.04 1.99 2.01 1sn6A15 GLU 69 HG2 0.01 0.01 -0.04 -0.04 2.34 2.28 1sn6A15 GLU 69 HG3 0.00 -0.02 0.02 -0.04 2.34 2.30 1sn6A15 LEU 70 H 0.00 0.12 -0.06 -0.55 8.37 7.88 1sn6A15 LEU 70 HA 0.00 0.04 0.35 -0.75 4.35 3.99 1sn6A15 LEU 70 HB2 0.00 0.01 0.13 -0.04 1.64 1.74 1sn6A15 LEU 70 HB3 0.01 0.08 0.17 -0.04 1.64 1.86 1sn6A15 LEU 70 HG 0.01 0.03 -0.30 -0.04 1.64 1.34 1sn6A15 LEU 70 HD13 0.01 -0.04 0.05 -0.04 0.93 0.91 1sn6A15 LEU 70 HD23 0.01 -0.00 0.04 -0.04 0.89 0.89 1sn6A15 VAL 71 H 0.01 0.43 -0.53 -0.55 8.24 7.60 1sn6A15 VAL 71 HA 0.02 0.00 0.29 -0.75 4.13 3.69 1sn6A15 VAL 71 HB 0.01 0.21 0.13 -0.04 2.12 2.43 1sn6A15 VAL 71 HG13 0.02 -0.01 -0.07 -0.04 0.97 0.86 1sn6A15 VAL 71 HG23 0.01 0.07 -0.10 -0.04 0.95 0.89 1sn6A15 CYS 72 H 0.01 0.42 -0.09 -0.55 8.50 8.29 1sn6A15 CYS 72 HA 0.03 -0.03 0.30 -0.75 4.58 4.12 1sn6A15 CYS 72 HB2 0.02 0.13 0.01 -0.04 2.97 3.09 1sn6A15 CYS 72 HB3 0.03 -0.13 0.06 -0.04 2.97 2.89 1sn6A15 SER 73 H 0.01 0.25 -1.35 -0.55 8.46 6.82 1sn6A15 SER 73 HA -0.03 -0.02 0.66 -0.75 4.49 4.34 1sn6A15 SER 73 HB2 -0.00 0.02 0.06 -0.04 3.95 3.99 1sn6A15 SER 73 HB3 0.00 0.03 0.20 -0.04 3.93 4.12 1sn6A15 MET 74 H 0.02 0.71 0.28 -0.55 8.47 8.94 1sn6A15 MET 74 HA 0.06 0.02 0.42 -0.75 4.52 4.27 1sn6A15 MET 74 HB2 0.05 -0.02 0.06 -0.04 2.15 2.19 1sn6A15 MET 74 HB3 0.03 -0.02 0.10 -0.04 2.03 2.10 1sn6A15 MET 74 HG2 0.03 0.07 0.11 -0.04 2.63 2.80 1sn6A15 MET 74 HG3 0.05 0.04 -0.30 -0.04 2.56 2.30 1sn6A15 MET 74 HE3 0.02 -0.01 -0.11 -0.04 2.10 1.96 1sn6A15 LEU 75 H 0.04 0.58 -0.24 -0.55 8.37 8.21 1sn6A15 LEU 75 HA 0.07 0.03 0.32 -0.75 4.35 4.01 1sn6A15 LEU 75 HB2 0.05 -0.04 -0.06 -0.04 1.64 1.55 1sn6A15 LEU 75 HB3 0.06 -0.03 -0.02 -0.04 1.64 1.61 1sn6A15 LEU 75 HG 0.04 0.16 -0.04 -0.04 1.64 1.75 1sn6A15 LEU 75 HD13 0.03 -0.03 -0.15 -0.04 0.93 0.74 1sn6A15 LEU 75 HD23 0.04 -0.01 -0.05 -0.04 0.89 0.83 1sn6A15 HIS 76 H 0.06 0.35 -0.72 -0.55 8.41 7.56 1sn6A15 HIS 76 HA 0.02 0.00 0.28 -0.75 4.63 4.18 1sn6A15 HIS 76 HB2 0.02 0.13 -0.49 -0.04 3.26 2.87 1sn6A15 HIS 76 HB3 0.02 0.01 0.29 -0.04 3.20 3.47 1sn6A15 HIS 76 HD2 0.01 0.06 -0.00 -0.04 6.97 7.00 1sn6A15 HIS 76 HE1 0.01 -0.08 -0.01 -0.04 7.75 7.63 1sn6A15 LEU 77 H 0.04 0.32 -0.08 -0.55 8.37 8.11 1sn6A15 LEU 77 HA 0.09 0.19 0.61 -0.75 4.35 4.49 1sn6A15 LEU 77 HB2 0.07 0.03 0.01 -0.04 1.64 1.71 1sn6A15 LEU 77 HB3 0.09 -0.04 -0.08 -0.04 1.64 1.57 1sn6A15 LEU 77 HG 0.15 -0.02 0.08 -0.04 1.64 1.81 1sn6A15 LEU 77 HD13 0.09 0.03 -0.06 -0.04 0.93 0.95 1sn6A15 LEU 77 HD23 0.17 -0.02 -0.04 -0.04 0.89 0.96 1sn6A15 CYS 78 H -0.01 0.21 -0.07 -0.55 8.50 8.08 1sn6A15 CYS 78 HA 0.03 -0.00 0.44 -0.75 4.58 4.29 1sn6A15 CYS 78 HB2 -0.05 0.05 0.06 -0.04 2.97 2.99 1sn6A15 CYS 78 HB3 -0.01 -0.02 0.13 -0.04 2.97 3.02 1sn6A15 SER 79 H 0.03 0.34 -1.16 -0.55 8.46 7.12 1sn6A15 SER 79 HA 0.01 -0.08 0.29 -0.75 4.49 3.95 1sn6A15 SER 79 HB2 0.10 0.12 0.11 -0.04 3.95 4.24 1sn6A15 SER 79 HB3 0.03 -0.02 0.14 -0.04 3.93 4.04 1sn6A15 GLY 80 H -0.01 0.08 0.25 -0.55 8.43 8.20 1sn6A15 GLY 80 HA2 -0.00 0.05 0.54 -0.51 4.01 4.09 1sn6A15 GLY 80 HA3 -0.00 -0.04 0.36 -0.51 4.01 3.82 1sn6A15 LEU 81 H 0.03 -0.01 -0.18 -0.55 8.37 7.65 1sn6A15 LEU 81 HA 0.01 0.19 0.75 -0.75 4.35 4.55 1sn6A15 LEU 81 HB2 0.02 -0.03 0.09 -0.04 1.64 1.67 1sn6A15 LEU 81 HB3 0.01 0.02 -0.04 -0.04 1.64 1.60 1sn6A15 LEU 81 HG 0.03 0.02 -0.07 -0.04 1.64 1.58 1sn6A15 LEU 81 HD13 0.03 -0.03 -0.07 -0.04 0.93 0.82 1sn6A15 LEU 81 HD23 0.06 0.05 -0.42 -0.04 0.89 0.53 1sn6A15 VAL 82 H 0.01 0.09 0.07 -0.55 8.24 7.86 1sn6A15 VAL 82 HA 0.01 0.18 0.59 -0.75 4.13 4.15 1sn6A15 VAL 82 HB 0.00 0.10 -0.02 -0.04 2.12 2.16 1sn6A15 VAL 82 HG13 -0.00 -0.00 0.00 -0.04 0.97 0.92 1sn6A15 VAL 82 HG23 0.00 -0.02 0.07 -0.04 0.95 0.96 1sn6A15 PRO 83 HA 0.02 -0.05 0.31 -0.51 4.44 4.21 1sn6A15 PRO 83 HB2 -0.01 0.03 0.07 -0.04 2.28 2.34 1sn6A15 PRO 83 HB3 -0.01 0.05 0.11 -0.04 2.02 2.12 1sn6A15 PRO 83 HG2 0.01 -0.00 0.12 -0.04 2.03 2.12 1sn6A15 PRO 83 HG3 0.04 0.08 0.14 -0.04 2.03 2.26 1sn6A15 PRO 83 HD2 0.01 0.03 0.23 -0.04 3.68 3.91 1sn6A15 PRO 83 HD3 0.02 0.27 0.29 -0.04 3.65 4.19 1sn6A15 ARG 84 H -0.01 0.01 0.11 -0.55 8.46 8.01 1sn6A15 ARG 84 HA -0.01 0.19 0.49 -0.75 4.34 4.25 1sn6A15 ARG 84 HB2 -0.01 -0.02 0.11 -0.04 1.90 1.94 1sn6A15 ARG 84 HB3 -0.00 -0.00 0.08 -0.04 1.80 1.83 1sn6A15 ARG 84 HG2 0.01 0.06 0.03 -0.04 1.67 1.73 1sn6A15 ARG 84 HG3 0.01 -0.04 0.02 -0.04 1.67 1.61 1sn6A15 ARG 84 HD2 0.00 0.16 -0.17 -0.04 3.22 3.17 1sn6A15 ARG 84 HD3 0.01 -0.06 -0.02 -0.04 3.22 3.11