============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 6 rings ring int. center anis. iso. TYR 6 0.840 21.455 21.073 35.213 -99.200 -91.000 TYR 15 0.840 5.775 15.150 30.721 -99.200 -91.000 TYR 26 0.840 13.069 13.727 39.429 -99.200 -91.000 PHE 32 1.000 17.914 12.899 36.642 -99.200 -91.000 HIS 47 0.900 12.664 4.011 32.746 -99.200 -91.000 PHE 48 1.000 17.797 8.655 28.563 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sgpI1 VAL 6 HA 0.08 -0.09 0.19 -0.75 4.13 3.57 1sgpI1 VAL 6 HB 0.06 -0.05 -0.06 -0.04 2.12 2.03 1sgpI1 VAL 6 HG13 0.08 0.00 -0.02 -0.04 0.97 0.99 1sgpI1 VAL 6 HG23 0.08 -0.02 -0.38 -0.04 0.95 0.59 1sgpI1 ASP 7 H 0.07 0.17 0.07 -0.55 8.40 8.17 1sgpI1 ASP 7 HA 0.05 0.10 0.70 -0.75 4.63 4.73 1sgpI1 ASP 7 HB2 0.05 0.09 -0.07 -0.04 2.71 2.74 1sgpI1 ASP 7 HB3 0.07 -0.02 0.19 -0.04 2.70 2.90 1sgpI1 CYS 8 H 0.03 0.25 0.07 -0.55 8.50 8.30 1sgpI1 CYS 8 HA 0.02 0.20 0.88 -0.75 4.58 4.92 1sgpI1 CYS 8 HB2 -0.07 0.07 0.09 -0.04 2.97 3.02 1sgpI1 CYS 8 HB3 -0.20 0.03 0.17 -0.04 2.97 2.93 1sgpI1 SER 9 H 0.10 0.06 -0.37 -0.55 8.46 7.71 1sgpI1 SER 9 HA 0.07 0.17 0.50 -0.75 4.49 4.47 1sgpI1 SER 9 HB2 0.05 -0.05 0.01 -0.04 3.95 3.92 1sgpI1 SER 9 HB3 0.04 0.05 -0.12 -0.04 3.93 3.86 1sgpI1 GLU 10 H 0.13 0.07 -0.16 -0.55 8.60 8.10 1sgpI1 GLU 10 HA -0.01 0.27 0.74 -0.75 4.29 4.54 1sgpI1 GLU 10 HB2 -0.25 -0.01 0.12 -0.04 2.09 1.92 1sgpI1 GLU 10 HB3 -0.08 0.03 0.13 -0.04 1.99 2.03 1sgpI1 GLU 10 HG2 -0.01 0.01 0.01 -0.04 2.34 2.31 1sgpI1 GLU 10 HG3 0.04 -0.08 0.04 -0.04 2.34 2.30 1sgpI1 TYR 11 H 0.22 0.32 -0.78 -0.55 8.29 7.49 1sgpI1 TYR 11 HA -0.01 0.21 0.81 -0.75 4.56 4.82 1sgpI1 TYR 11 HB2 -0.04 0.19 -0.06 -0.04 3.06 3.12 1sgpI1 TYR 11 HB3 -0.04 -0.06 -0.08 -0.04 2.98 2.76 1sgpI1 TYR 11 HD2 -0.01 -0.10 -0.24 -0.04 7.15 6.76 1sgpI1 TYR 11 HE2 0.02 -0.00 -0.02 -0.04 6.85 6.80 1sgpI1 PRO 12 HA 0.25 -0.01 0.34 -0.51 4.44 4.50 1sgpI1 PRO 12 HB2 0.04 0.05 -0.12 -0.04 2.28 2.20 1sgpI1 PRO 12 HB3 0.05 0.02 0.10 -0.04 2.02 2.15 1sgpI1 PRO 12 HG2 0.01 0.01 -0.06 -0.04 2.03 1.95 1sgpI1 PRO 12 HG3 0.01 0.03 0.05 -0.04 2.03 2.08 1sgpI1 PRO 12 HD2 0.01 0.10 -0.09 -0.04 3.68 3.65 1sgpI1 PRO 12 HD3 0.03 0.12 0.45 -0.04 3.65 4.21 1sgpI1 LYS 13 H 0.11 0.18 0.16 -0.55 8.42 8.31 1sgpI1 LYS 13 HA -0.08 0.24 0.85 -0.75 4.32 4.57 1sgpI1 LYS 13 HB2 -0.11 -0.09 0.05 -0.04 1.87 1.67 1sgpI1 LYS 13 HB3 -0.02 0.06 -0.01 -0.04 1.79 1.77 1sgpI1 LYS 13 HG2 -0.17 -0.05 0.04 -0.04 1.46 1.23 1sgpI1 LYS 13 HG3 -0.16 0.04 0.11 -0.04 1.46 1.41 1sgpI1 LYS 13 HD2 -0.39 0.24 0.00 -0.04 1.69 1.50 1sgpI1 LYS 13 HD3 -1.14 -0.13 -0.20 -0.04 1.68 0.16 1sgpI1 LYS 13 HE2 -0.27 -0.01 -0.00 -0.04 2.99 2.67 1sgpI1 LYS 13 HE3 -0.72 -0.05 -0.10 -0.04 2.99 2.08 1sgpI1 PRO 14 HA 0.01 0.11 0.43 -0.51 4.44 4.48 1sgpI1 PRO 14 HB2 0.00 0.01 0.03 -0.04 2.28 2.28 1sgpI1 PRO 14 HB3 -0.00 0.03 0.09 -0.04 2.02 2.10 1sgpI1 PRO 14 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1sgpI1 PRO 14 HG3 -0.02 0.05 0.08 -0.04 2.03 2.11 1sgpI1 PRO 14 HD2 -0.04 0.09 0.24 -0.04 3.68 3.93 1sgpI1 PRO 14 HD3 -0.04 0.23 0.25 -0.04 3.65 4.04 1sgpI1 ALA 15 H 0.01 0.21 -0.20 -0.55 8.40 7.87 1sgpI1 ALA 15 HA 0.03 0.20 0.84 -0.75 4.34 4.65 1sgpI1 ALA 15 HB3 0.01 0.01 -0.12 -0.04 1.41 1.27 1sgpI1 CYS 16 H 0.04 0.26 0.12 -0.55 8.50 8.38 1sgpI1 CYS 16 HA 0.06 0.18 0.98 -0.75 4.58 5.05 1sgpI1 CYS 16 HB2 0.07 0.03 -0.01 -0.04 2.97 3.02 1sgpI1 CYS 16 HB3 0.08 0.05 -0.05 -0.04 2.97 3.02 1sgpI1 THR 17 H 0.05 0.07 0.11 -0.55 8.28 7.96 1sgpI1 THR 17 HA 0.04 0.13 0.47 -0.75 4.39 4.28 1sgpI1 THR 17 HB 0.04 -0.04 0.11 -0.04 4.32 4.39 1sgpI1 THR 17 HG23 0.03 0.03 0.03 -0.04 1.22 1.26 1sgpI1 ALA 18 H 0.04 0.13 0.08 -0.55 8.40 8.10 1sgpI1 ALA 18 HA 0.07 0.31 1.13 -0.75 4.34 5.09 1sgpI1 ALA 18 HB3 0.05 0.02 0.08 -0.04 1.41 1.51 1sgpI1 GLU 19 H 0.06 0.03 -0.20 -0.55 8.60 7.94 1sgpI1 GLU 19 HA 0.08 0.14 0.64 -0.75 4.29 4.39 1sgpI1 GLU 19 HB2 0.06 0.06 0.04 -0.04 2.09 2.21 1sgpI1 GLU 19 HB3 0.05 -0.04 0.04 -0.04 1.99 1.99 1sgpI1 GLU 19 HG2 0.05 0.03 -0.41 -0.04 2.34 1.96 1sgpI1 GLU 19 HG3 0.04 0.04 -0.10 -0.04 2.34 2.28 1sgpI1 TYR 20 H 0.17 0.16 0.13 -0.55 8.29 8.20 1sgpI1 TYR 20 HA 0.03 0.33 0.96 -0.75 4.56 5.13 1sgpI1 TYR 20 HB2 0.02 0.01 0.03 -0.04 3.06 3.07 1sgpI1 TYR 20 HB3 0.02 -0.03 0.22 -0.04 2.98 3.14 1sgpI1 TYR 20 HD2 0.02 -0.01 -0.01 -0.04 7.15 7.10 1sgpI1 TYR 20 HE2 0.01 -0.03 -0.05 -0.04 6.85 6.74 1sgpI1 ARG 21 H -0.18 0.66 0.16 -0.55 8.46 8.54 1sgpI1 ARG 21 HA -0.17 0.16 0.67 -0.75 4.34 4.25 1sgpI1 ARG 21 HB2 -0.05 -0.07 0.18 -0.04 1.90 1.92 1sgpI1 ARG 21 HB3 -0.05 0.04 0.12 -0.04 1.80 1.88 1sgpI1 ARG 21 HG2 -0.01 -0.09 -0.49 -0.04 1.67 1.03 1sgpI1 ARG 21 HG3 -0.00 -0.11 -0.01 -0.04 1.67 1.51 1sgpI1 ARG 21 HD2 0.00 0.09 -0.02 -0.04 3.22 3.25 1sgpI1 ARG 21 HD3 0.02 -0.05 -0.12 -0.04 3.22 3.03 1sgpI1 PRO 22 HA -0.22 0.23 0.24 -0.51 4.44 4.18 1sgpI1 PRO 22 HB2 -0.15 0.03 -0.28 -0.04 2.28 1.84 1sgpI1 PRO 22 HB3 -0.57 0.02 -0.05 -0.04 2.02 1.38 1sgpI1 PRO 22 HG2 -0.13 -0.09 -0.01 -0.04 2.03 1.76 1sgpI1 PRO 22 HG3 -0.25 0.05 -0.02 -0.04 2.03 1.77 1sgpI1 PRO 22 HD2 -0.23 0.10 0.10 -0.04 3.68 3.60 1sgpI1 PRO 22 HD3 -1.05 0.14 -0.09 -0.04 3.65 2.61 1sgpI1 LEU 23 H -0.07 0.60 0.26 -0.55 8.37 8.62 1sgpI1 LEU 23 HA -0.14 0.08 0.94 -0.75 4.35 4.47 1sgpI1 LEU 23 HB2 -0.26 -0.12 -0.06 -0.04 1.64 1.16 1sgpI1 LEU 23 HB3 -0.53 0.07 -0.01 -0.04 1.64 1.13 1sgpI1 LEU 23 HG -0.09 -0.01 -0.28 -0.04 1.64 1.22 1sgpI1 LEU 23 HD13 -0.40 -0.02 -0.12 -0.04 0.93 0.35 1sgpI1 LEU 23 HD23 -0.03 0.03 0.00 -0.04 0.89 0.85 1sgpI1 CYS 24 H -0.39 0.71 0.27 -0.55 8.50 8.55 1sgpI1 CYS 24 HA -0.12 0.05 0.81 -0.75 4.58 4.57 1sgpI1 CYS 24 HB2 -0.40 0.14 -0.44 -0.04 2.97 2.22 1sgpI1 CYS 24 HB3 -1.17 0.01 0.02 -0.04 2.97 1.78 1sgpI1 GLY 25 H 0.14 0.60 0.23 -0.55 8.43 8.85 1sgpI1 GLY 25 HA2 0.11 0.19 0.77 -0.51 4.01 4.58 1sgpI1 GLY 25 HA3 0.33 -0.02 0.35 -0.51 4.01 4.16 1sgpI1 SER 26 H 0.09 0.49 0.31 -0.55 8.46 8.81 1sgpI1 SER 26 HA 0.02 0.12 0.34 -0.75 4.49 4.22 1sgpI1 SER 26 HB2 0.02 0.08 0.12 -0.04 3.95 4.12 1sgpI1 SER 26 HB3 0.02 0.06 0.02 -0.04 3.93 3.99 1sgpI1 ASP 27 H 0.11 0.00 -0.40 -0.55 8.40 7.56 1sgpI1 ASP 27 HA 0.04 0.19 0.58 -0.75 4.63 4.69 1sgpI1 ASP 27 HB2 0.06 0.06 0.11 -0.04 2.71 2.89 1sgpI1 ASP 27 HB3 0.07 0.03 0.03 -0.04 2.70 2.78 1sgpI1 ASN 28 H 0.04 0.37 -0.39 -0.55 8.53 8.01 1sgpI1 ASN 28 HA 0.02 0.06 0.26 -0.75 4.76 4.35 1sgpI1 ASN 28 HB2 0.01 0.15 0.05 -0.04 2.88 3.05 1sgpI1 ASN 28 HB3 0.01 -0.07 0.18 -0.04 2.79 2.86 1sgpI1 ASN 28 HD21 0.02 0.01 -0.10 -0.04 7.03 6.92 1sgpI1 ASN 28 HD22 0.02 0.06 -0.24 -0.04 7.74 7.53 1sgpI1 LYS 29 H 0.06 -0.07 -0.45 -0.55 8.42 7.41 1sgpI1 LYS 29 HA -0.07 0.21 0.90 -0.75 4.32 4.60 1sgpI1 LYS 29 HB2 -0.08 0.10 -0.09 -0.04 1.87 1.76 1sgpI1 LYS 29 HB3 -0.16 -0.12 -0.03 -0.04 1.79 1.44 1sgpI1 LYS 29 HG2 -0.61 0.11 -0.43 -0.04 1.46 0.49 1sgpI1 LYS 29 HG3 -0.21 0.01 0.00 -0.04 1.46 1.23 1sgpI1 LYS 29 HD2 -0.15 0.03 -0.05 -0.04 1.69 1.48 1sgpI1 LYS 29 HD3 -0.41 -0.06 -0.09 -0.04 1.68 1.08 1sgpI1 LYS 29 HE2 -0.50 0.01 -0.06 -0.04 2.99 2.40 1sgpI1 LYS 29 HE3 -0.18 0.02 -0.02 -0.04 2.99 2.77 1sgpI1 THR 30 H -0.09 0.19 0.15 -0.55 8.28 7.98 1sgpI1 THR 30 HA -0.04 0.22 0.75 -0.75 4.39 4.56 1sgpI1 THR 30 HB -0.00 0.02 0.14 -0.04 4.32 4.44 1sgpI1 THR 30 HG23 0.03 0.02 -0.22 -0.04 1.22 1.01 1sgpI1 TYR 31 H 0.13 0.78 0.37 -0.55 8.29 9.02 1sgpI1 TYR 31 HA 0.06 0.12 0.70 -0.75 4.56 4.68 1sgpI1 TYR 31 HB2 0.08 0.03 0.08 -0.04 3.06 3.21 1sgpI1 TYR 31 HB3 0.12 -0.11 -0.03 -0.04 2.98 2.92 1sgpI1 TYR 31 HD2 0.10 -0.01 -0.10 -0.04 7.15 7.10 1sgpI1 TYR 31 HE2 0.04 -0.05 -0.04 -0.04 6.85 6.76 1sgpI1 GLY 32 H 0.13 0.16 0.10 -0.55 8.43 8.27 1sgpI1 GLY 32 HA2 0.00 0.06 0.21 -0.51 4.01 3.77 1sgpI1 GLY 32 HA3 0.16 0.07 0.27 -0.51 4.01 4.00 1sgpI1 ASN 33 H 0.11 0.14 -0.08 -0.55 8.53 8.17 1sgpI1 ASN 33 HA -0.01 0.43 0.39 -0.75 4.76 4.81 1sgpI1 ASN 33 HB2 0.04 -0.09 0.16 -0.04 2.88 2.95 1sgpI1 ASN 33 HB3 0.03 0.39 0.11 -0.04 2.79 3.29 1sgpI1 ASN 33 HD21 0.08 0.36 0.03 -0.04 7.03 7.46 1sgpI1 ASN 33 HD22 0.08 0.37 -0.04 -0.04 7.74 8.10 1sgpI1 LYS 34 H 0.04 0.26 0.13 -0.55 8.42 8.30 1sgpI1 LYS 34 HA 0.07 0.08 0.35 -0.75 4.32 4.07 1sgpI1 LYS 34 HB2 0.04 0.08 0.05 -0.04 1.87 2.01 1sgpI1 LYS 34 HB3 0.05 0.05 0.14 -0.04 1.79 1.99 1sgpI1 LYS 34 HG2 0.09 0.01 -0.03 -0.04 1.46 1.49 1sgpI1 LYS 34 HG3 0.09 0.03 -0.67 -0.04 1.46 0.86 1sgpI1 LYS 34 HD2 0.05 -0.02 -0.09 -0.04 1.69 1.59 1sgpI1 LYS 34 HD3 0.08 0.04 -0.03 -0.04 1.68 1.74 1sgpI1 LYS 34 HE2 0.22 -0.01 -0.06 -0.04 2.99 3.10 1sgpI1 LYS 34 HE3 0.28 -0.02 -0.10 -0.04 2.99 3.10 1sgpI1 CYS 35 H 0.09 0.10 -0.15 -0.55 8.50 8.00 1sgpI1 CYS 35 HA 0.13 0.14 0.55 -0.75 4.58 4.65 1sgpI1 CYS 35 HB2 0.19 0.02 0.10 -0.04 2.97 3.24 1sgpI1 CYS 35 HB3 0.12 -0.00 0.07 -0.04 2.97 3.12 1sgpI1 ASN 36 H 0.10 0.09 -0.26 -0.55 8.53 7.92 1sgpI1 ASN 36 HA 0.08 0.14 0.39 -0.75 4.76 4.61 1sgpI1 ASN 36 HB2 0.16 -0.11 0.11 -0.04 2.88 3.00 1sgpI1 ASN 36 HB3 0.23 0.03 -0.01 -0.04 2.79 3.00 1sgpI1 ASN 36 HD21 0.08 0.07 -0.01 -0.04 7.03 7.13 1sgpI1 ASN 36 HD22 0.12 0.00 0.01 -0.04 7.74 7.84 1sgpI1 PHE 37 H 0.15 0.48 -0.14 -0.55 8.34 8.27 1sgpI1 PHE 37 HA -0.68 0.02 0.33 -0.75 4.62 3.53 1sgpI1 PHE 37 HB2 -0.12 -0.02 -0.00 -0.04 3.15 2.96 1sgpI1 PHE 37 HB3 -0.18 0.07 0.10 -0.04 3.06 3.02 1sgpI1 PHE 37 HD2 -0.51 0.00 -0.15 -0.04 7.28 6.58 1sgpI1 PHE 37 HE2 -0.21 0.02 -0.21 -0.04 7.38 6.93 1sgpI1 PHE 37 HZ -0.18 -0.07 -0.45 -0.04 7.32 6.58 1sgpI1 CYS 38 H -0.21 0.66 -0.11 -0.55 8.50 8.30 1sgpI1 CYS 38 HA -0.62 0.02 0.34 -0.75 4.58 3.56 1sgpI1 CYS 38 HB2 -1.37 0.08 0.12 -0.04 2.97 1.75 1sgpI1 CYS 38 HB3 -1.50 -0.00 -0.00 -0.04 2.97 1.42 1sgpI1 ASN 39 H -0.17 0.54 -0.22 -0.55 8.53 8.14 1sgpI1 ASN 39 HA 0.00 -0.01 0.55 -0.75 4.76 4.56 1sgpI1 ASN 39 HB2 0.02 0.12 0.18 -0.04 2.88 3.16 1sgpI1 ASN 39 HB3 0.02 -0.01 0.04 -0.04 2.79 2.80 1sgpI1 ASN 39 HD21 0.13 0.08 -0.01 -0.04 7.03 7.18 1sgpI1 ASN 39 HD22 0.09 -0.05 -0.08 -0.04 7.74 7.66 1sgpI1 ALA 40 H -0.26 0.44 -0.24 -0.55 8.40 7.79 1sgpI1 ALA 40 HA -0.09 0.06 0.42 -0.75 4.34 3.97 1sgpI1 ALA 40 HB3 -0.23 0.02 0.07 -0.04 1.41 1.23 1sgpI1 VAL 41 H -0.59 0.54 -0.10 -0.55 8.24 7.54 1sgpI1 VAL 41 HA -0.34 -0.06 0.38 -0.75 4.13 3.37 1sgpI1 VAL 41 HB -0.41 0.15 0.18 -0.04 2.12 2.00 1sgpI1 VAL 41 HG13 -0.18 0.01 -0.13 -0.04 0.97 0.64 1sgpI1 VAL 41 HG23 -0.94 0.06 -0.09 -0.04 0.95 -0.07 1sgpI1 VAL 42 H -0.18 0.51 -0.21 -0.55 8.24 7.82 1sgpI1 VAL 42 HA -0.06 0.01 0.31 -0.75 4.13 3.63 1sgpI1 VAL 42 HB -0.03 0.06 0.18 -0.04 2.12 2.29 1sgpI1 VAL 42 HG13 -0.01 -0.01 -0.15 -0.04 0.97 0.77 1sgpI1 VAL 42 HG23 0.02 0.01 -0.13 -0.04 0.95 0.82 1sgpI1 GLU 43 H -0.08 0.58 -0.08 -0.55 8.60 8.48 1sgpI1 GLU 43 HA -0.03 0.03 0.44 -0.75 4.29 3.98 1sgpI1 GLU 43 HB2 -0.02 -0.00 0.13 -0.04 2.09 2.16 1sgpI1 GLU 43 HB3 -0.04 0.02 0.15 -0.04 1.99 2.08 1sgpI1 GLU 43 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.16 1sgpI1 GLU 43 HG3 -0.01 -0.01 0.10 -0.04 2.34 2.37 1sgpI1 SER 44 H -0.09 0.48 -0.38 -0.55 8.46 7.92 1sgpI1 SER 44 HA -0.03 0.14 0.72 -0.75 4.49 4.56 1sgpI1 SER 44 HB2 -0.04 -0.04 0.16 -0.04 3.95 3.99 1sgpI1 SER 44 HB3 -0.07 0.09 0.12 -0.04 3.93 4.02 1sgpI1 ASN 45 H -0.04 0.65 -0.52 -0.55 8.53 8.08 1sgpI1 ASN 45 HA -0.03 0.05 0.34 -0.75 4.76 4.37 1sgpI1 ASN 45 HB2 -0.02 0.03 -0.16 -0.04 2.88 2.69 1sgpI1 ASN 45 HB3 -0.02 0.11 -0.11 -0.04 2.79 2.73 1sgpI1 ASN 45 HD21 -0.01 -0.05 0.05 -0.04 7.03 6.98 1sgpI1 ASN 45 HD22 -0.01 -0.00 0.04 -0.04 7.74 7.72 1sgpI1 GLY 46 H -0.07 0.46 -0.12 -0.55 8.43 8.15 1sgpI1 GLY 46 HA2 -0.07 -0.03 0.23 -0.51 4.01 3.64 1sgpI1 GLY 46 HA3 -0.04 0.07 0.43 -0.51 4.01 3.96 1sgpI1 THR 47 H -0.05 0.29 -0.29 -0.55 8.28 7.68 1sgpI1 THR 47 HA -0.03 0.25 0.81 -0.75 4.39 4.68 1sgpI1 THR 47 HB -0.02 -0.08 0.05 -0.04 4.32 4.24 1sgpI1 THR 47 HG23 -0.02 0.05 -0.05 -0.04 1.22 1.16 1sgpI1 LEU 48 H -0.09 0.06 -0.04 -0.55 8.37 7.76 1sgpI1 LEU 48 HA -0.02 0.00 0.52 -0.75 4.35 4.09 1sgpI1 LEU 48 HB2 -0.10 0.04 0.03 -0.04 1.64 1.57 1sgpI1 LEU 48 HB3 -0.23 -0.01 0.03 -0.04 1.64 1.39 1sgpI1 LEU 48 HG -0.16 0.04 -0.24 -0.04 1.64 1.24 1sgpI1 LEU 48 HD13 0.07 -0.03 0.05 -0.04 0.93 0.98 1sgpI1 LEU 48 HD23 -0.48 0.01 -0.19 -0.04 0.89 0.19 1sgpI1 THR 49 H 0.02 0.05 0.21 -0.55 8.28 8.01 1sgpI1 THR 49 HA 0.07 0.26 0.81 -0.75 4.39 4.77 1sgpI1 THR 49 HB 0.02 0.00 0.09 -0.04 4.32 4.39 1sgpI1 THR 49 HG23 -0.00 0.06 -0.24 -0.04 1.22 0.99 1sgpI1 LEU 50 H 0.05 0.22 0.10 -0.55 8.37 8.19 1sgpI1 LEU 50 HA -0.20 0.06 0.65 -0.75 4.35 4.10 1sgpI1 LEU 50 HB2 -0.31 -0.02 0.02 -0.04 1.64 1.28 1sgpI1 LEU 50 HB3 -0.19 0.04 0.11 -0.04 1.64 1.56 1sgpI1 LEU 50 HG -0.48 0.04 -0.55 -0.04 1.64 0.61 1sgpI1 LEU 50 HD13 -0.83 0.02 -0.09 -0.04 0.93 -0.02 1sgpI1 LEU 50 HD23 -0.90 -0.00 -0.14 -0.04 0.89 -0.19 1sgpI1 SER 51 H -0.19 0.55 0.31 -0.55 8.46 8.59 1sgpI1 SER 51 HA -0.04 0.07 0.53 -0.75 4.49 4.29 1sgpI1 SER 51 HB2 -0.04 -0.07 -0.27 -0.04 3.95 3.52 1sgpI1 SER 51 HB3 -0.23 0.07 -0.06 -0.04 3.93 3.67 1sgpI1 HIS 52 H -0.49 0.36 0.23 -0.55 8.41 7.97 1sgpI1 HIS 52 HA -0.27 0.13 0.38 -0.75 4.63 4.13 1sgpI1 HIS 52 HB2 -0.02 -0.04 0.14 -0.04 3.26 3.30 1sgpI1 HIS 52 HB3 -0.05 0.12 0.02 -0.04 3.20 3.24 1sgpI1 HIS 52 HD2 -0.04 -0.01 -0.27 -0.04 6.97 6.61 1sgpI1 HIS 52 HE1 -0.01 0.38 -0.21 -0.04 7.75 7.87 1sgpI1 PHE 53 H 0.19 0.12 0.14 -0.55 8.34 8.24 1sgpI1 PHE 53 HA -0.10 0.06 0.73 -0.75 4.62 4.55 1sgpI1 PHE 53 HB2 0.00 -0.01 0.09 -0.04 3.15 3.20 1sgpI1 PHE 53 HB3 -0.04 0.03 0.10 -0.04 3.06 3.11 1sgpI1 PHE 53 HD2 -0.05 0.00 0.04 -0.04 7.28 7.24 1sgpI1 PHE 53 HE2 -0.06 0.01 -0.02 -0.04 7.38 7.27 1sgpI1 PHE 53 HZ -0.05 0.12 -0.02 -0.04 7.32 7.33 1sgpI1 GLY 54 H 0.07 0.46 0.27 -0.55 8.43 8.69 1sgpI1 GLY 54 HA2 0.03 0.01 0.29 -0.51 4.01 3.83 1sgpI1 GLY 54 HA3 0.11 0.15 0.64 -0.51 4.01 4.40 1sgpI1 LYS 55 H 0.06 0.08 0.04 -0.55 8.42 8.05 1sgpI1 LYS 55 HA 0.01 -0.01 0.20 -0.75 4.32 3.76 1sgpI1 LYS 55 HB2 0.08 -0.00 0.01 -0.04 1.87 1.91 1sgpI1 LYS 55 HB3 0.06 0.14 -0.10 -0.04 1.79 1.86 1sgpI1 LYS 55 HG2 0.10 -0.03 -0.03 -0.04 1.46 1.46 1sgpI1 LYS 55 HG3 0.09 -0.03 0.04 -0.04 1.46 1.52 1sgpI1 LYS 55 HD2 0.10 0.02 -0.02 -0.04 1.69 1.75 1sgpI1 LYS 55 HD3 0.20 -0.02 -0.01 -0.04 1.68 1.80 1sgpI1 LYS 55 HE2 0.06 0.02 -0.02 -0.04 2.99 3.00 1sgpI1 LYS 55 HE3 0.08 -0.02 -0.01 -0.04 2.99 3.00 1sgpI1 CYS 56 H 0.01 0.03 -0.03 -0.55 8.50 7.95 1sgpI1 CYS 56 HA 0.08 0.17 0.14 -0.75 4.58 4.21 1sgpI1 CYS 56 HB2 0.01 -0.02 -0.00 -0.04 2.97 2.92 1sgpI1 CYS 56 HB3 0.03 0.07 -0.01 -0.04 2.97 3.02