============================================================================= 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 21.376 21.114 35.207 -99.200 -91.000 TYR 15 0.840 5.674 15.146 30.501 -99.200 -91.000 TYR 26 0.840 13.000 13.778 39.443 -99.200 -91.000 PHE 32 1.000 17.833 12.865 36.735 -99.200 -91.000 HIS 47 0.900 12.963 3.889 32.975 -99.200 -91.000 PHE 48 1.000 17.897 8.841 28.636 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3sgqI1 VAL 6 HA 0.07 -0.12 0.22 -0.75 4.13 3.55 3sgqI1 VAL 6 HB 0.06 -0.03 -0.02 -0.04 2.12 2.08 3sgqI1 VAL 6 HG13 0.09 -0.00 -0.01 -0.04 0.97 1.00 3sgqI1 VAL 6 HG23 0.06 -0.01 -0.31 -0.04 0.95 0.65 3sgqI1 ASP 7 H 0.06 0.15 0.09 -0.55 8.40 8.15 3sgqI1 ASP 7 HA 0.04 0.15 0.77 -0.75 4.63 4.84 3sgqI1 ASP 7 HB2 0.04 0.08 0.07 -0.04 2.71 2.86 3sgqI1 ASP 7 HB3 0.05 0.03 0.09 -0.04 2.70 2.82 3sgqI1 CYS 8 H 0.02 0.23 0.10 -0.55 8.50 8.30 3sgqI1 CYS 8 HA 0.03 0.25 1.03 -0.75 4.58 5.14 3sgqI1 CYS 8 HB2 -0.08 0.06 0.06 -0.04 2.97 2.97 3sgqI1 CYS 8 HB3 -0.20 0.03 0.18 -0.04 2.97 2.93 3sgqI1 SER 9 H 0.07 0.06 -0.24 -0.55 8.46 7.80 3sgqI1 SER 9 HA 0.05 0.13 0.38 -0.75 4.49 4.30 3sgqI1 SER 9 HB2 0.03 0.07 0.06 -0.04 3.95 4.07 3sgqI1 SER 9 HB3 0.04 -0.05 0.10 -0.04 3.93 3.98 3sgqI1 GLU 10 H 0.13 0.03 -0.24 -0.55 8.60 7.97 3sgqI1 GLU 10 HA 0.01 0.13 0.42 -0.75 4.29 4.09 3sgqI1 GLU 10 HB2 -0.07 -0.00 -0.02 -0.04 2.09 1.95 3sgqI1 GLU 10 HB3 -0.02 0.01 0.08 -0.04 1.99 2.02 3sgqI1 GLU 10 HG2 0.04 0.01 -0.00 -0.04 2.34 2.35 3sgqI1 GLU 10 HG3 0.06 -0.07 -0.00 -0.04 2.34 2.28 3sgqI1 TYR 11 H 0.28 0.40 -0.73 -0.55 8.29 7.68 3sgqI1 TYR 11 HA -0.01 0.08 0.54 -0.75 4.56 4.42 3sgqI1 TYR 11 HB2 -0.03 0.20 0.06 -0.04 3.06 3.25 3sgqI1 TYR 11 HB3 -0.03 -0.09 0.02 -0.04 2.98 2.84 3sgqI1 TYR 11 HD2 -0.01 -0.08 -0.18 -0.04 7.15 6.85 3sgqI1 TYR 11 HE2 0.02 -0.01 -0.03 -0.04 6.85 6.79 3sgqI1 PRO 12 HA 0.19 -0.02 0.36 -0.51 4.44 4.46 3sgqI1 PRO 12 HB2 0.03 0.06 -0.08 -0.04 2.28 2.25 3sgqI1 PRO 12 HB3 0.05 0.01 0.10 -0.04 2.02 2.14 3sgqI1 PRO 12 HG2 -0.00 0.01 -0.06 -0.04 2.03 1.94 3sgqI1 PRO 12 HG3 0.01 0.02 0.03 -0.04 2.03 2.06 3sgqI1 PRO 12 HD2 0.00 0.09 0.11 -0.04 3.68 3.85 3sgqI1 PRO 12 HD3 0.02 0.10 0.34 -0.04 3.65 4.07 3sgqI1 LYS 13 H 0.05 0.16 0.13 -0.55 8.42 8.21 3sgqI1 LYS 13 HA -0.11 0.26 0.90 -0.75 4.32 4.62 3sgqI1 LYS 13 HB2 -0.12 -0.08 0.04 -0.04 1.87 1.67 3sgqI1 LYS 13 HB3 -0.08 0.07 0.03 -0.04 1.79 1.78 3sgqI1 LYS 13 HG2 -0.22 0.02 0.06 -0.04 1.46 1.28 3sgqI1 LYS 13 HG3 -0.51 0.16 -0.22 -0.04 1.46 0.85 3sgqI1 LYS 13 HD2 -0.70 -0.09 -0.06 -0.04 1.69 0.81 3sgqI1 LYS 13 HD3 -0.18 -0.01 0.01 -0.04 1.68 1.45 3sgqI1 LYS 13 HE2 -0.33 0.08 -0.05 -0.04 2.99 2.65 3sgqI1 LYS 13 HE3 -1.00 0.00 -0.17 -0.04 2.99 1.78 3sgqI1 PRO 14 HA 0.00 0.09 0.47 -0.51 4.44 4.49 3sgqI1 PRO 14 HB2 -0.01 0.01 0.02 -0.04 2.28 2.26 3sgqI1 PRO 14 HB3 -0.01 0.04 0.10 -0.04 2.02 2.11 3sgqI1 PRO 14 HG2 -0.02 0.01 0.08 -0.04 2.03 2.06 3sgqI1 PRO 14 HG3 -0.02 0.06 0.10 -0.04 2.03 2.13 3sgqI1 PRO 14 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 3sgqI1 PRO 14 HD3 -0.06 0.23 0.29 -0.04 3.65 4.07 3sgqI1 ALA 15 H -0.01 0.19 -0.13 -0.55 8.40 7.91 3sgqI1 ALA 15 HA 0.03 0.25 0.82 -0.75 4.34 4.68 3sgqI1 ALA 15 HB3 0.01 0.00 -0.08 -0.04 1.41 1.31 3sgqI1 CYS 16 H 0.04 0.23 0.11 -0.55 8.50 8.34 3sgqI1 CYS 16 HA 0.06 0.16 0.97 -0.75 4.58 5.02 3sgqI1 CYS 16 HB2 0.07 0.02 -0.02 -0.04 2.97 3.00 3sgqI1 CYS 16 HB3 0.08 0.08 -0.01 -0.04 2.97 3.08 3sgqI1 THR 17 H 0.05 0.07 0.13 -0.55 8.28 7.98 3sgqI1 THR 17 HA 0.04 0.14 0.56 -0.75 4.39 4.37 3sgqI1 THR 17 HB 0.04 -0.04 0.12 -0.04 4.32 4.40 3sgqI1 THR 17 HG23 0.03 0.03 0.02 -0.04 1.22 1.26 3sgqI1 GLN 18 H 0.04 0.13 0.08 -0.55 8.47 8.18 3sgqI1 GLN 18 HA 0.07 0.21 0.77 -0.75 4.36 4.65 3sgqI1 GLN 18 HB2 0.04 -0.01 0.12 -0.04 2.15 2.26 3sgqI1 GLN 18 HB3 0.05 0.02 0.12 -0.04 2.02 2.17 3sgqI1 GLN 18 HG2 0.04 -0.02 -0.24 -0.04 2.40 2.15 3sgqI1 GLN 18 HG3 0.04 0.01 -0.02 -0.04 2.39 2.37 3sgqI1 GLN 18 HE21 0.05 -0.04 -0.04 -0.04 6.97 6.90 3sgqI1 GLN 18 HE22 0.04 0.01 -0.02 -0.04 7.69 7.67 3sgqI1 GLU 19 H 0.06 0.03 -0.17 -0.55 8.60 7.98 3sgqI1 GLU 19 HA 0.08 0.16 0.68 -0.75 4.29 4.45 3sgqI1 GLU 19 HB2 0.06 0.06 0.07 -0.04 2.09 2.23 3sgqI1 GLU 19 HB3 0.05 -0.04 0.05 -0.04 1.99 2.00 3sgqI1 GLU 19 HG2 0.05 0.05 -0.43 -0.04 2.34 1.97 3sgqI1 GLU 19 HG3 0.04 0.04 -0.09 -0.04 2.34 2.29 3sgqI1 TYR 20 H 0.18 0.16 0.12 -0.55 8.29 8.20 3sgqI1 TYR 20 HA 0.03 0.34 0.94 -0.75 4.56 5.12 3sgqI1 TYR 20 HB2 0.02 0.01 0.02 -0.04 3.06 3.06 3sgqI1 TYR 20 HB3 0.02 -0.03 0.22 -0.04 2.98 3.15 3sgqI1 TYR 20 HD2 0.02 -0.02 -0.00 -0.04 7.15 7.11 3sgqI1 TYR 20 HE2 0.01 -0.02 -0.04 -0.04 6.85 6.76 3sgqI1 ARG 21 H -0.18 0.70 0.11 -0.55 8.46 8.54 3sgqI1 ARG 21 HA -0.18 0.11 0.52 -0.75 4.34 4.03 3sgqI1 ARG 21 HB2 -0.04 -0.13 0.16 -0.04 1.90 1.84 3sgqI1 ARG 21 HB3 -0.05 0.03 0.10 -0.04 1.80 1.83 3sgqI1 ARG 21 HG2 -0.01 0.07 0.05 -0.04 1.67 1.74 3sgqI1 ARG 21 HG3 0.00 -0.07 -0.62 -0.04 1.67 0.94 3sgqI1 ARG 21 HD2 0.01 -0.02 -0.08 -0.04 3.22 3.09 3sgqI1 ARG 21 HD3 0.00 -0.09 -0.04 -0.04 3.22 3.06 3sgqI1 PRO 22 HA -0.21 0.20 0.32 -0.51 4.44 4.24 3sgqI1 PRO 22 HB2 -0.11 0.06 -0.31 -0.04 2.28 1.88 3sgqI1 PRO 22 HB3 -0.35 0.00 -0.07 -0.04 2.02 1.56 3sgqI1 PRO 22 HG2 -0.12 -0.10 -0.09 -0.04 2.03 1.68 3sgqI1 PRO 22 HG3 -0.23 0.04 -0.04 -0.04 2.03 1.76 3sgqI1 PRO 22 HD2 -0.27 0.08 0.09 -0.04 3.68 3.54 3sgqI1 PRO 22 HD3 -1.26 0.12 -0.07 -0.04 3.65 2.40 3sgqI1 LEU 23 H -0.05 0.58 0.30 -0.55 8.37 8.65 3sgqI1 LEU 23 HA -0.15 0.01 0.94 -0.75 4.35 4.40 3sgqI1 LEU 23 HB2 -0.22 -0.12 -0.03 -0.04 1.64 1.23 3sgqI1 LEU 23 HB3 -0.53 0.08 -0.02 -0.04 1.64 1.13 3sgqI1 LEU 23 HG -0.09 -0.04 -0.25 -0.04 1.64 1.21 3sgqI1 LEU 23 HD13 -0.50 -0.01 -0.09 -0.04 0.93 0.29 3sgqI1 LEU 23 HD23 0.00 0.06 -0.08 -0.04 0.89 0.83 3sgqI1 CYS 24 H -0.41 0.67 0.28 -0.55 8.50 8.50 3sgqI1 CYS 24 HA -0.10 0.10 0.84 -0.75 4.58 4.66 3sgqI1 CYS 24 HB2 -0.30 0.13 -0.44 -0.04 2.97 2.32 3sgqI1 CYS 24 HB3 -1.18 -0.06 0.02 -0.04 2.97 1.71 3sgqI1 GLY 25 H 0.14 0.72 0.29 -0.55 8.43 9.03 3sgqI1 GLY 25 HA2 0.12 0.18 0.69 -0.51 4.01 4.49 3sgqI1 GLY 25 HA3 0.33 -0.02 0.35 -0.51 4.01 4.17 3sgqI1 SER 26 H 0.09 0.51 0.33 -0.55 8.46 8.85 3sgqI1 SER 26 HA 0.02 0.11 0.38 -0.75 4.49 4.25 3sgqI1 SER 26 HB2 0.02 0.06 0.15 -0.04 3.95 4.13 3sgqI1 SER 26 HB3 0.02 0.07 0.00 -0.04 3.93 3.98 3sgqI1 ASP 27 H 0.11 -0.02 -0.50 -0.55 8.40 7.43 3sgqI1 ASP 27 HA 0.04 0.24 0.65 -0.75 4.63 4.81 3sgqI1 ASP 27 HB2 0.05 0.07 0.12 -0.04 2.71 2.91 3sgqI1 ASP 27 HB3 0.06 0.04 0.00 -0.04 2.70 2.76 3sgqI1 ASN 28 H 0.04 0.40 -0.29 -0.55 8.53 8.13 3sgqI1 ASN 28 HA 0.02 0.06 0.26 -0.75 4.76 4.35 3sgqI1 ASN 28 HB2 0.02 0.19 0.18 -0.04 2.88 3.22 3sgqI1 ASN 28 HB3 0.02 -0.06 0.18 -0.04 2.79 2.89 3sgqI1 ASN 28 HD21 0.02 0.03 -0.14 -0.04 7.03 6.90 3sgqI1 ASN 28 HD22 0.02 0.11 -0.29 -0.04 7.74 7.53 3sgqI1 LYS 29 H 0.08 -0.11 -0.56 -0.55 8.42 7.27 3sgqI1 LYS 29 HA -0.06 0.24 0.93 -0.75 4.32 4.67 3sgqI1 LYS 29 HB2 -0.07 0.11 -0.07 -0.04 1.87 1.81 3sgqI1 LYS 29 HB3 -0.05 -0.12 -0.03 -0.04 1.79 1.56 3sgqI1 LYS 29 HG2 -0.82 -0.03 -0.47 -0.04 1.46 0.10 3sgqI1 LYS 29 HG3 -0.24 0.02 -0.01 -0.04 1.46 1.19 3sgqI1 LYS 29 HD2 -0.16 0.03 -0.04 -0.04 1.69 1.49 3sgqI1 LYS 29 HD3 -0.27 -0.03 -0.08 -0.04 1.68 1.27 3sgqI1 LYS 29 HE2 -0.73 -0.05 -0.11 -0.04 2.99 2.06 3sgqI1 LYS 29 HE3 -0.23 0.04 -0.03 -0.04 2.99 2.72 3sgqI1 THR 30 H -0.08 0.21 0.14 -0.55 8.28 8.00 3sgqI1 THR 30 HA -0.02 0.18 0.82 -0.75 4.39 4.61 3sgqI1 THR 30 HB -0.01 0.02 0.14 -0.04 4.32 4.43 3sgqI1 THR 30 HG23 0.02 0.04 -0.33 -0.04 1.22 0.90 3sgqI1 TYR 31 H 0.15 0.69 0.35 -0.55 8.29 8.92 3sgqI1 TYR 31 HA 0.06 0.10 0.65 -0.75 4.56 4.61 3sgqI1 TYR 31 HB2 0.10 0.04 0.09 -0.04 3.06 3.25 3sgqI1 TYR 31 HB3 0.12 -0.09 0.01 -0.04 2.98 2.98 3sgqI1 TYR 31 HD2 0.10 0.02 -0.10 -0.04 7.15 7.13 3sgqI1 TYR 31 HE2 0.04 -0.05 -0.04 -0.04 6.85 6.76 3sgqI1 GLY 32 H 0.12 0.17 0.14 -0.55 8.43 8.32 3sgqI1 GLY 32 HA2 -0.00 0.07 0.32 -0.51 4.01 3.89 3sgqI1 GLY 32 HA3 0.16 0.07 0.29 -0.51 4.01 4.02 3sgqI1 ASN 33 H 0.12 0.11 -0.19 -0.55 8.53 8.02 3sgqI1 ASN 33 HA -0.01 0.43 0.36 -0.75 4.76 4.79 3sgqI1 ASN 33 HB2 0.04 -0.11 0.19 -0.04 2.88 2.96 3sgqI1 ASN 33 HB3 0.03 0.34 0.19 -0.04 2.79 3.31 3sgqI1 ASN 33 HD21 0.08 0.19 0.07 -0.04 7.03 7.33 3sgqI1 ASN 33 HD22 0.08 0.39 0.00 -0.04 7.74 8.17 3sgqI1 LYS 34 H 0.04 0.28 0.12 -0.55 8.42 8.31 3sgqI1 LYS 34 HA 0.05 0.10 0.43 -0.75 4.32 4.15 3sgqI1 LYS 34 HB2 0.04 0.10 0.10 -0.04 1.87 2.07 3sgqI1 LYS 34 HB3 0.06 -0.01 0.11 -0.04 1.79 1.91 3sgqI1 LYS 34 HG2 0.02 -0.05 -0.04 -0.04 1.46 1.35 3sgqI1 LYS 34 HG3 0.05 0.08 -0.03 -0.04 1.46 1.52 3sgqI1 LYS 34 HD2 0.10 0.01 -0.07 -0.04 1.69 1.69 3sgqI1 LYS 34 HD3 0.12 -0.04 -0.44 -0.04 1.68 1.28 3sgqI1 LYS 34 HE2 0.03 0.02 -0.10 -0.04 2.99 2.90 3sgqI1 LYS 34 HE3 0.11 0.02 -0.04 -0.04 2.99 3.04 3sgqI1 CYS 35 H 0.10 0.12 -0.18 -0.55 8.50 7.99 3sgqI1 CYS 35 HA 0.21 0.12 0.43 -0.75 4.58 4.58 3sgqI1 CYS 35 HB2 0.19 0.03 0.09 -0.04 2.97 3.23 3sgqI1 CYS 35 HB3 0.13 0.02 0.08 -0.04 2.97 3.15 3sgqI1 ASN 36 H 0.11 0.07 -0.26 -0.55 8.53 7.91 3sgqI1 ASN 36 HA 0.10 0.12 0.37 -0.75 4.76 4.60 3sgqI1 ASN 36 HB2 0.16 -0.07 0.14 -0.04 2.88 3.07 3sgqI1 ASN 36 HB3 0.24 0.01 0.02 -0.04 2.79 3.02 3sgqI1 ASN 36 HD21 0.08 0.06 -0.00 -0.04 7.03 7.14 3sgqI1 ASN 36 HD22 0.13 -0.00 0.02 -0.04 7.74 7.85 3sgqI1 PHE 37 H 0.16 0.52 -0.14 -0.55 8.34 8.33 3sgqI1 PHE 37 HA -0.57 0.02 0.28 -0.75 4.62 3.60 3sgqI1 PHE 37 HB2 -0.13 -0.05 0.01 -0.04 3.15 2.94 3sgqI1 PHE 37 HB3 -0.16 0.06 0.10 -0.04 3.06 3.01 3sgqI1 PHE 37 HD2 -0.48 0.01 -0.16 -0.04 7.28 6.60 3sgqI1 PHE 37 HE2 -0.22 0.02 -0.21 -0.04 7.38 6.93 3sgqI1 PHE 37 HZ -0.19 -0.09 -0.40 -0.04 7.32 6.60 3sgqI1 CYS 38 H -0.16 0.63 -0.16 -0.55 8.50 8.27 3sgqI1 CYS 38 HA -0.56 0.04 0.41 -0.75 4.58 3.71 3sgqI1 CYS 38 HB2 -1.18 0.10 0.12 -0.04 2.97 1.97 3sgqI1 CYS 38 HB3 -1.57 -0.02 -0.04 -0.04 2.97 1.31 3sgqI1 ASN 39 H -0.13 0.51 -0.28 -0.55 8.53 8.09 3sgqI1 ASN 39 HA 0.04 0.02 0.65 -0.75 4.76 4.71 3sgqI1 ASN 39 HB2 0.04 0.12 0.17 -0.04 2.88 3.17 3sgqI1 ASN 39 HB3 0.03 -0.01 -0.00 -0.04 2.79 2.77 3sgqI1 ASN 39 HD21 0.11 0.10 -0.07 -0.04 7.03 7.14 3sgqI1 ASN 39 HD22 0.10 -0.05 -0.09 -0.04 7.74 7.66 3sgqI1 ALA 40 H -0.22 0.45 -0.17 -0.55 8.40 7.92 3sgqI1 ALA 40 HA -0.09 0.05 0.52 -0.75 4.34 4.07 3sgqI1 ALA 40 HB3 -0.26 0.04 0.07 -0.04 1.41 1.22 3sgqI1 VAL 41 H -0.54 0.42 -0.20 -0.55 8.24 7.37 3sgqI1 VAL 41 HA -0.33 -0.03 0.45 -0.75 4.13 3.46 3sgqI1 VAL 41 HB -0.35 0.16 0.14 -0.04 2.12 2.03 3sgqI1 VAL 41 HG13 -0.17 0.03 -0.09 -0.04 0.97 0.69 3sgqI1 VAL 41 HG23 -0.88 0.07 -0.05 -0.04 0.95 0.05 3sgqI1 VAL 42 H -0.15 0.43 -0.17 -0.55 8.24 7.80 3sgqI1 VAL 42 HA -0.05 0.05 0.41 -0.75 4.13 3.78 3sgqI1 VAL 42 HB -0.02 0.13 0.19 -0.04 2.12 2.38 3sgqI1 VAL 42 HG13 -0.00 -0.00 -0.18 -0.04 0.97 0.75 3sgqI1 VAL 42 HG23 0.03 0.02 -0.07 -0.04 0.95 0.89 3sgqI1 GLU 43 H -0.07 0.53 -0.10 -0.55 8.60 8.41 3sgqI1 GLU 43 HA -0.02 0.04 0.40 -0.75 4.29 3.96 3sgqI1 GLU 43 HB2 -0.02 0.01 0.13 -0.04 2.09 2.17 3sgqI1 GLU 43 HB3 -0.04 0.01 0.16 -0.04 1.99 2.08 3sgqI1 GLU 43 HG2 -0.01 -0.00 -0.12 -0.04 2.34 2.16 3sgqI1 GLU 43 HG3 -0.01 -0.00 0.09 -0.04 2.34 2.37 3sgqI1 SER 44 H -0.09 0.30 -0.67 -0.55 8.46 7.46 3sgqI1 SER 44 HA -0.04 0.11 0.59 -0.75 4.49 4.40 3sgqI1 SER 44 HB2 -0.05 -0.02 0.14 -0.04 3.95 3.97 3sgqI1 SER 44 HB3 -0.09 0.12 0.13 -0.04 3.93 4.05 3sgqI1 ASN 45 H -0.05 0.62 -0.45 -0.55 8.53 8.11 3sgqI1 ASN 45 HA -0.03 0.08 0.37 -0.75 4.76 4.43 3sgqI1 ASN 45 HB2 -0.02 0.01 -0.21 -0.04 2.88 2.62 3sgqI1 ASN 45 HB3 -0.02 0.10 0.18 -0.04 2.79 3.00 3sgqI1 ASN 45 HD21 -0.01 -0.05 0.06 -0.04 7.03 6.99 3sgqI1 ASN 45 HD22 -0.01 -0.00 0.07 -0.04 7.74 7.76 3sgqI1 GLY 46 H -0.07 0.52 -0.03 -0.55 8.43 8.31 3sgqI1 GLY 46 HA2 -0.07 -0.02 0.23 -0.51 4.01 3.63 3sgqI1 GLY 46 HA3 -0.04 0.07 0.43 -0.51 4.01 3.96 3sgqI1 THR 47 H -0.06 0.17 -0.40 -0.55 8.28 7.45 3sgqI1 THR 47 HA -0.03 0.27 0.87 -0.75 4.39 4.75 3sgqI1 THR 47 HB -0.02 -0.07 -0.01 -0.04 4.32 4.18 3sgqI1 THR 47 HG23 -0.02 0.03 -0.08 -0.04 1.22 1.11 3sgqI1 LEU 48 H -0.10 0.04 -0.02 -0.55 8.37 7.74 3sgqI1 LEU 48 HA -0.04 0.04 0.62 -0.75 4.35 4.22 3sgqI1 LEU 48 HB2 -0.13 0.05 0.05 -0.04 1.64 1.57 3sgqI1 LEU 48 HB3 -0.27 -0.04 0.05 -0.04 1.64 1.34 3sgqI1 LEU 48 HG -0.27 0.01 -0.22 -0.04 1.64 1.12 3sgqI1 LEU 48 HD13 0.04 -0.04 0.07 -0.04 0.93 0.95 3sgqI1 LEU 48 HD23 -0.41 -0.00 -0.19 -0.04 0.89 0.25 3sgqI1 THR 49 H 0.01 0.08 0.18 -0.55 8.28 8.01 3sgqI1 THR 49 HA 0.08 0.24 0.67 -0.75 4.39 4.62 3sgqI1 THR 49 HB 0.02 0.01 0.10 -0.04 4.32 4.41 3sgqI1 THR 49 HG23 -0.01 0.05 -0.24 -0.04 1.22 0.98 3sgqI1 LEU 50 H 0.08 0.21 0.09 -0.55 8.37 8.20 3sgqI1 LEU 50 HA -0.24 0.04 0.61 -0.75 4.35 4.01 3sgqI1 LEU 50 HB2 -0.34 -0.01 0.04 -0.04 1.64 1.29 3sgqI1 LEU 50 HB3 -0.22 0.04 0.07 -0.04 1.64 1.49 3sgqI1 LEU 50 HG -0.51 0.05 -0.37 -0.04 1.64 0.76 3sgqI1 LEU 50 HD13 -0.90 0.00 -0.07 -0.04 0.93 -0.08 3sgqI1 LEU 50 HD23 -0.96 0.00 -0.19 -0.04 0.89 -0.30 3sgqI1 SER 51 H -0.23 0.54 0.32 -0.55 8.46 8.55 3sgqI1 SER 51 HA -0.05 0.10 0.65 -0.75 4.49 4.43 3sgqI1 SER 51 HB2 -0.03 -0.04 -0.12 -0.04 3.95 3.72 3sgqI1 SER 51 HB3 -0.19 0.09 -0.12 -0.04 3.93 3.67 3sgqI1 HIS 52 H -0.59 0.35 0.25 -0.55 8.41 7.88 3sgqI1 HIS 52 HA -0.25 0.12 0.40 -0.75 4.63 4.15 3sgqI1 HIS 52 HB2 -0.02 -0.01 0.14 -0.04 3.26 3.34 3sgqI1 HIS 52 HB3 -0.05 0.15 -0.05 -0.04 3.20 3.21 3sgqI1 HIS 52 HD2 -0.01 0.36 -0.42 -0.04 6.97 6.85 3sgqI1 HIS 52 HE1 -0.01 -0.09 -0.09 -0.04 7.75 7.52 3sgqI1 PHE 53 H 0.20 0.14 0.14 -0.55 8.34 8.27 3sgqI1 PHE 53 HA -0.11 0.04 0.91 -0.75 4.62 4.71 3sgqI1 PHE 53 HB2 -0.01 -0.01 0.11 -0.04 3.15 3.21 3sgqI1 PHE 53 HB3 -0.05 0.04 0.09 -0.04 3.06 3.10 3sgqI1 PHE 53 HD2 -0.06 -0.01 0.04 -0.04 7.28 7.22 3sgqI1 PHE 53 HE2 -0.07 0.01 -0.02 -0.04 7.38 7.26 3sgqI1 PHE 53 HZ -0.06 0.11 -0.02 -0.04 7.32 7.31 3sgqI1 GLY 54 H 0.04 0.51 0.27 -0.55 8.43 8.71 3sgqI1 GLY 54 HA2 0.03 0.00 0.29 -0.51 4.01 3.83 3sgqI1 GLY 54 HA3 0.11 0.20 0.85 -0.51 4.01 4.66 3sgqI1 LYS 55 H 0.06 0.09 0.05 -0.55 8.42 8.06 3sgqI1 LYS 55 HA 0.03 -0.01 0.23 -0.75 4.32 3.81 3sgqI1 LYS 55 HB2 0.07 0.01 0.03 -0.04 1.87 1.94 3sgqI1 LYS 55 HB3 0.06 0.09 -0.00 -0.04 1.79 1.90 3sgqI1 LYS 55 HG2 0.12 -0.01 -0.02 -0.04 1.46 1.51 3sgqI1 LYS 55 HG3 0.07 -0.07 0.01 -0.04 1.46 1.43 3sgqI1 LYS 55 HD2 0.09 -0.00 0.01 -0.04 1.69 1.74 3sgqI1 LYS 55 HD3 0.08 0.05 -0.01 -0.04 1.68 1.75 3sgqI1 LYS 55 HE2 0.27 -0.01 -0.02 -0.04 2.99 3.19 3sgqI1 LYS 55 HE3 0.21 -0.01 -0.01 -0.04 2.99 3.15 3sgqI1 CYS 56 H 0.03 0.04 -0.04 -0.55 8.50 7.98 3sgqI1 CYS 56 HA 0.14 0.17 0.24 -0.75 4.58 4.38 3sgqI1 CYS 56 HB2 0.02 -0.02 -0.03 -0.04 2.97 2.90 3sgqI1 CYS 56 HB3 0.04 0.07 -0.02 -0.04 2.97 3.03