============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 4 0.840 15.478 23.140 12.743 -99.200 -91.000 TYR 11 0.840 17.919 29.478 21.763 -99.200 -91.000 TYR 13 0.840 21.148 26.923 15.944 -99.200 -91.000 PHE 30 1.000 17.985 22.015 16.178 -99.200 -91.000 TRP 37 1.040 23.214 23.071 21.671 -99.200 -91.000 TRP6 37 1.020 21.008 23.653 21.067 -99.200 -91.000 PHE 49 1.000 15.634 23.672 20.426 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r0iA1 MET 1 HA 0.06 -0.10 0.21 -0.75 4.52 3.94 1r0iA1 MET 1 HB2 0.04 -0.03 -0.05 -0.04 2.15 2.07 1r0iA1 MET 1 HB3 0.09 0.01 -0.10 -0.04 2.03 1.99 1r0iA1 MET 1 HG2 0.05 -0.05 0.02 -0.04 2.63 2.61 1r0iA1 MET 1 HG3 0.03 0.02 0.00 -0.04 2.56 2.58 1r0iA1 MET 1 HE3 0.01 -0.00 -0.13 -0.04 2.10 1.94 1r0iA1 LYS 2 H 0.13 0.02 0.12 -0.55 8.42 8.13 1r0iA1 LYS 2 HA 0.02 0.11 0.57 -0.75 4.32 4.27 1r0iA1 LYS 2 HB2 0.10 -0.10 0.11 -0.04 1.87 1.93 1r0iA1 LYS 2 HB3 -0.10 0.19 0.16 -0.04 1.79 2.00 1r0iA1 LYS 2 HG2 0.05 -0.06 0.06 -0.04 1.46 1.46 1r0iA1 LYS 2 HG3 -0.02 -0.02 0.03 -0.04 1.46 1.42 1r0iA1 LYS 2 HD2 -0.03 0.10 0.09 -0.04 1.69 1.81 1r0iA1 LYS 2 HD3 0.00 0.03 -0.13 -0.04 1.68 1.54 1r0iA1 LYS 2 HE2 0.00 -0.02 -0.00 -0.04 2.99 2.93 1r0iA1 LYS 2 HE3 -0.02 -0.02 0.02 -0.04 2.99 2.92 1r0iA1 LYS 3 H -0.01 0.12 0.28 -0.55 8.42 8.25 1r0iA1 LYS 3 HA 0.12 0.22 0.90 -0.75 4.32 4.81 1r0iA1 LYS 3 HB2 -0.04 -0.06 0.15 -0.04 1.87 1.88 1r0iA1 LYS 3 HB3 -0.01 0.08 0.11 -0.04 1.79 1.92 1r0iA1 LYS 3 HG2 -0.04 -0.03 0.15 -0.04 1.46 1.50 1r0iA1 LYS 3 HG3 -0.02 0.01 0.14 -0.04 1.46 1.55 1r0iA1 LYS 3 HD2 -0.04 -0.01 0.03 -0.04 1.69 1.63 1r0iA1 LYS 3 HD3 -0.05 0.01 -0.02 -0.04 1.68 1.57 1r0iA1 LYS 3 HE2 -0.05 -0.05 0.02 -0.04 2.99 2.87 1r0iA1 LYS 3 HE3 -0.03 0.03 0.04 -0.04 2.99 2.98 1r0iA1 TYR 4 H 0.28 0.50 0.35 -0.55 8.29 8.87 1r0iA1 TYR 4 HA -0.07 0.18 0.85 -0.75 4.56 4.77 1r0iA1 TYR 4 HB2 -0.36 -0.03 0.04 -0.04 3.06 2.67 1r0iA1 TYR 4 HB3 -0.41 0.01 -0.12 -0.04 2.98 2.42 1r0iA1 TYR 4 HD2 -0.22 0.05 -0.44 -0.04 7.15 6.50 1r0iA1 TYR 4 HE2 0.02 0.00 -0.08 -0.04 6.85 6.74 1r0iA1 THR 5 H 0.02 0.67 0.28 -0.55 8.28 8.70 1r0iA1 THR 5 HA 0.06 0.28 1.16 -0.75 4.39 5.13 1r0iA1 THR 5 HB -0.03 -0.04 -0.11 -0.04 4.32 4.10 1r0iA1 THR 5 HG23 -0.06 0.02 -0.12 -0.04 1.22 1.02 1r0iA1 CYS 6 H -0.16 0.69 0.19 -0.55 8.50 8.67 1r0iA1 CYS 6 HA -1.18 0.15 0.63 -0.75 4.58 3.42 1r0iA1 CYS 6 HB2 -0.60 0.09 0.10 -0.04 2.97 2.52 1r0iA1 CYS 6 HB3 -0.12 -0.17 0.25 -0.04 2.97 2.88 1r0iA1 THR 7 H -0.21 0.72 0.28 -0.55 8.28 8.53 1r0iA1 THR 7 HA -0.08 0.12 0.36 -0.75 4.39 4.04 1r0iA1 THR 7 HB -0.03 -0.02 0.13 -0.04 4.32 4.36 1r0iA1 THR 7 HG23 -0.03 0.03 -0.02 -0.04 1.22 1.16 1r0iA1 VAL 8 H -0.12 -0.10 -0.33 -0.55 8.24 7.14 1r0iA1 VAL 8 HA -0.03 0.24 0.82 -0.75 4.13 4.40 1r0iA1 VAL 8 HB -0.05 -0.15 0.09 -0.04 2.12 1.97 1r0iA1 VAL 8 HG13 -0.02 0.02 -0.10 -0.04 0.97 0.83 1r0iA1 VAL 8 HG23 -0.01 0.02 -0.02 -0.04 0.95 0.90 1r0iA1 CYS 9 H -0.06 -0.11 -0.01 -0.55 8.50 7.77 1r0iA1 CYS 9 HA -0.01 0.34 0.90 -0.75 4.58 5.06 1r0iA1 CYS 9 HB2 0.01 0.10 0.05 -0.04 2.97 3.09 1r0iA1 CYS 9 HB3 -0.01 -0.02 -0.04 -0.04 2.97 2.85 1r0iA1 GLY 10 H -0.04 0.21 0.09 -0.55 8.43 8.15 1r0iA1 GLY 10 HA2 -0.02 0.12 0.29 -0.51 4.01 3.89 1r0iA1 GLY 10 HA3 0.01 0.18 0.66 -0.51 4.01 4.35 1r0iA1 TYR 11 H 0.14 -0.08 -0.09 -0.55 8.29 7.71 1r0iA1 TYR 11 HA 0.06 0.11 0.43 -0.75 4.56 4.41 1r0iA1 TYR 11 HB2 0.08 0.02 0.08 -0.04 3.06 3.20 1r0iA1 TYR 11 HB3 0.08 -0.15 0.11 -0.04 2.98 2.97 1r0iA1 TYR 11 HD2 0.36 -0.04 -0.10 -0.04 7.15 7.33 1r0iA1 TYR 11 HE2 0.51 0.02 -0.08 -0.04 6.85 7.25 1r0iA1 ILE 12 H -0.45 0.18 0.20 -0.55 8.25 7.63 1r0iA1 ILE 12 HA -0.10 0.25 1.05 -0.75 4.18 4.62 1r0iA1 ILE 12 HB -0.17 -0.05 0.16 -0.04 1.89 1.80 1r0iA1 ILE 12 HG12 -0.07 0.14 -0.10 -0.04 1.49 1.42 1r0iA1 ILE 12 HG13 -0.06 -0.02 -0.00 -0.04 1.21 1.08 1r0iA1 ILE 12 HG23 -0.08 -0.02 -0.24 -0.04 0.93 0.56 1r0iA1 ILE 12 HD13 -0.04 -0.00 -0.09 -0.04 0.88 0.71 1r0iA1 TYR 13 H 0.21 0.62 0.28 -0.55 8.29 8.85 1r0iA1 TYR 13 HA 0.02 0.13 0.81 -0.75 4.56 4.77 1r0iA1 TYR 13 HB2 0.51 -0.02 0.01 -0.04 3.06 3.52 1r0iA1 TYR 13 HB3 0.22 -0.06 0.17 -0.04 2.98 3.27 1r0iA1 TYR 13 HD2 0.22 -0.03 -0.12 -0.04 7.15 7.18 1r0iA1 TYR 13 HE2 -0.04 -0.00 -0.23 -0.04 6.85 6.54 1r0iA1 ASN 14 H -0.41 0.29 0.13 -0.55 8.53 7.99 1r0iA1 ASN 14 HA -0.19 0.22 0.89 -0.75 4.76 4.92 1r0iA1 ASN 14 HB2 -0.13 0.07 -0.00 -0.04 2.88 2.78 1r0iA1 ASN 14 HB3 -0.17 0.00 0.20 -0.04 2.79 2.79 1r0iA1 ASN 14 HD21 -0.05 0.03 0.00 -0.04 7.03 6.97 1r0iA1 ASN 14 HD22 -0.06 0.04 0.01 -0.04 7.74 7.69 1r0iA1 PRO 15 HA -0.27 0.12 0.33 -0.51 4.44 4.11 1r0iA1 PRO 15 HB2 0.03 0.00 -0.21 -0.04 2.28 2.06 1r0iA1 PRO 15 HB3 0.16 0.00 -0.05 -0.04 2.02 2.09 1r0iA1 PRO 15 HG2 -0.00 0.00 -0.10 -0.04 2.03 1.89 1r0iA1 PRO 15 HG3 0.09 0.00 -0.30 -0.04 2.03 1.78 1r0iA1 PRO 15 HD2 -0.07 0.07 0.12 -0.04 3.68 3.76 1r0iA1 PRO 15 HD3 0.01 0.25 0.08 -0.04 3.65 3.94 1r0iA1 GLU 16 H -0.10 0.13 -0.28 -0.55 8.60 7.82 1r0iA1 GLU 16 HA -0.03 0.08 0.52 -0.75 4.29 4.10 1r0iA1 GLU 16 HB2 -0.05 -0.02 0.01 -0.04 2.09 1.98 1r0iA1 GLU 16 HB3 -0.03 0.04 0.02 -0.04 1.99 1.98 1r0iA1 GLU 16 HG2 -0.02 0.03 0.00 -0.04 2.34 2.31 1r0iA1 GLU 16 HG3 -0.03 0.00 0.02 -0.04 2.34 2.29 1r0iA1 ASP 17 H -0.13 0.26 -0.20 -0.55 8.40 7.78 1r0iA1 ASP 17 HA -0.02 0.14 0.80 -0.75 4.63 4.79 1r0iA1 ASP 17 HB2 -0.08 0.09 0.14 -0.04 2.71 2.82 1r0iA1 ASP 17 HB3 0.00 -0.00 0.06 -0.04 2.70 2.71 1r0iA1 GLY 18 H -0.17 0.18 -0.03 -0.55 8.43 7.86 1r0iA1 GLY 18 HA2 0.09 0.01 0.14 -0.51 4.01 3.74 1r0iA1 GLY 18 HA3 0.06 0.13 0.12 -0.51 4.01 3.81 1r0iA1 ASP 19 H 0.14 0.55 -0.02 -0.55 8.40 8.53 1r0iA1 ASP 19 HA 0.22 0.12 0.52 -0.75 4.63 4.74 1r0iA1 ASP 19 HB2 0.52 0.06 -0.07 -0.04 2.71 3.18 1r0iA1 ASP 19 HB3 0.32 -0.01 0.10 -0.04 2.70 3.07 1r0iA1 PRO 20 HA 0.06 0.04 0.14 -0.51 4.44 4.18 1r0iA1 PRO 20 HB2 0.04 0.02 -0.04 -0.04 2.28 2.26 1r0iA1 PRO 20 HB3 0.04 0.06 0.08 -0.04 2.02 2.15 1r0iA1 PRO 20 HG2 0.06 -0.03 0.07 -0.04 2.03 2.08 1r0iA1 PRO 20 HG3 0.04 0.13 0.09 -0.04 2.03 2.25 1r0iA1 PRO 20 HD2 0.10 0.07 0.02 -0.04 3.68 3.83 1r0iA1 PRO 20 HD3 0.08 0.38 0.01 -0.04 3.65 4.07 1r0iA1 ASP 21 H 0.09 0.15 -0.20 -0.55 8.40 7.88 1r0iA1 ASP 21 HA 0.05 0.10 0.43 -0.75 4.63 4.46 1r0iA1 ASP 21 HB2 0.07 -0.00 0.02 -0.04 2.71 2.75 1r0iA1 ASP 21 HB3 0.04 0.04 0.07 -0.04 2.70 2.81 1r0iA1 ASN 22 H 0.13 0.31 -0.36 -0.55 8.53 8.06 1r0iA1 ASN 22 HA 0.08 0.20 0.82 -0.75 4.76 5.10 1r0iA1 ASN 22 HB2 0.30 0.03 0.09 -0.04 2.88 3.25 1r0iA1 ASN 22 HB3 0.17 -0.01 0.17 -0.04 2.79 3.09 1r0iA1 ASN 22 HD21 0.02 0.03 -0.05 -0.04 7.03 6.98 1r0iA1 ASN 22 HD22 0.15 -0.02 -0.02 -0.04 7.74 7.81 1r0iA1 GLY 23 H 0.07 0.44 -0.31 -0.55 8.43 8.08 1r0iA1 GLY 23 HA2 0.03 0.04 0.25 -0.51 4.01 3.83 1r0iA1 GLY 23 HA3 0.04 0.06 0.33 -0.51 4.01 3.94 1r0iA1 VAL 24 H 0.07 0.36 -0.30 -0.55 8.24 7.82 1r0iA1 VAL 24 HA -0.06 0.18 0.83 -0.75 4.13 4.33 1r0iA1 VAL 24 HB 0.01 -0.15 0.05 -0.04 2.12 2.00 1r0iA1 VAL 24 HG13 -0.18 0.02 -0.16 -0.04 0.97 0.60 1r0iA1 VAL 24 HG23 -0.37 0.04 -0.13 -0.04 0.95 0.45 1r0iA1 ASN 25 H -0.02 0.18 0.02 -0.55 8.53 8.17 1r0iA1 ASN 25 HA 0.02 0.07 0.29 -0.75 4.76 4.39 1r0iA1 ASN 25 HB2 -0.01 -0.02 0.00 -0.04 2.88 2.82 1r0iA1 ASN 25 HB3 0.00 0.11 0.02 -0.04 2.79 2.88 1r0iA1 ASN 25 HD21 0.00 -0.02 -0.02 -0.04 7.03 6.95 1r0iA1 ASN 25 HD22 -0.00 0.02 -0.01 -0.04 7.74 7.71 1r0iA1 PRO 26 HA -0.00 -0.00 0.12 -0.51 4.44 4.05 1r0iA1 PRO 26 HB2 0.00 -0.05 -0.01 -0.04 2.28 2.18 1r0iA1 PRO 26 HB3 -0.00 0.31 0.04 -0.04 2.02 2.32 1r0iA1 PRO 26 HG2 0.01 -0.03 0.08 -0.04 2.03 2.05 1r0iA1 PRO 26 HG3 0.01 0.19 0.05 -0.04 2.03 2.25 1r0iA1 PRO 26 HD2 0.01 0.04 0.18 -0.04 3.68 3.87 1r0iA1 PRO 26 HD3 0.02 0.12 0.18 -0.04 3.65 3.93 1r0iA1 GLY 27 H -0.01 0.73 0.29 -0.55 8.43 8.89 1r0iA1 GLY 27 HA2 0.00 -0.05 0.24 -0.51 4.01 3.69 1r0iA1 GLY 27 HA3 0.00 0.09 0.59 -0.51 4.01 4.18 1r0iA1 THR 28 H 0.04 0.28 -0.08 -0.55 8.28 7.98 1r0iA1 THR 28 HA -0.01 0.07 0.66 -0.75 4.39 4.35 1r0iA1 THR 28 HB 0.02 -0.06 -0.00 -0.04 4.32 4.24 1r0iA1 THR 28 HG23 -0.15 0.03 -0.24 -0.04 1.22 0.83 1r0iA1 ASP 29 H -0.01 0.16 0.13 -0.55 8.40 8.13 1r0iA1 ASP 29 HA 0.09 0.09 0.46 -0.75 4.63 4.52 1r0iA1 ASP 29 HB2 0.01 0.12 0.13 -0.04 2.71 2.93 1r0iA1 ASP 29 HB3 -0.03 -0.10 0.04 -0.04 2.70 2.57 1r0iA1 PHE 30 H 0.10 0.19 0.13 -0.55 8.34 8.20 1r0iA1 PHE 30 HA -0.63 0.10 0.25 -0.75 4.62 3.58 1r0iA1 PHE 30 HB2 -0.58 0.07 0.07 -0.04 3.15 2.67 1r0iA1 PHE 30 HB3 -1.06 -0.03 0.02 -0.04 3.06 1.96 1r0iA1 PHE 30 HD2 -0.84 -0.00 -0.15 -0.04 7.28 6.25 1r0iA1 PHE 30 HE2 -0.51 0.03 -0.11 -0.04 7.38 6.74 1r0iA1 PHE 30 HZ -0.63 -0.01 -0.05 -0.04 7.32 6.59 1r0iA1 LYS 31 H -0.09 0.03 -0.24 -0.55 8.42 7.56 1r0iA1 LYS 31 HA -0.19 0.10 0.27 -0.75 4.32 3.74 1r0iA1 LYS 31 HB2 -0.04 0.04 0.05 -0.04 1.87 1.87 1r0iA1 LYS 31 HB3 -0.01 -0.05 0.05 -0.04 1.79 1.74 1r0iA1 LYS 31 HG2 -0.02 -0.08 -0.04 -0.04 1.46 1.27 1r0iA1 LYS 31 HG3 -0.07 0.11 -0.31 -0.04 1.46 1.15 1r0iA1 LYS 31 HD2 -0.01 0.02 -0.05 -0.04 1.69 1.60 1r0iA1 LYS 31 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.60 1r0iA1 LYS 31 HE2 -0.01 -0.00 -0.03 -0.04 2.99 2.90 1r0iA1 LYS 31 HE3 -0.02 -0.01 -0.07 -0.04 2.99 2.85 1r0iA1 ASP 32 H -0.18 0.18 -0.46 -0.55 8.40 7.40 1r0iA1 ASP 32 HA -0.14 0.10 0.48 -0.75 4.63 4.33 1r0iA1 ASP 32 HB2 -0.12 0.05 0.01 -0.04 2.71 2.62 1r0iA1 ASP 32 HB3 -0.10 -0.01 0.07 -0.04 2.70 2.62 1r0iA1 ILE 33 H -0.46 0.29 -0.34 -0.55 8.25 7.19 1r0iA1 ILE 33 HA -0.38 0.02 0.48 -0.75 4.18 3.55 1r0iA1 ILE 33 HB -0.97 0.13 0.04 -0.04 1.89 1.05 1r0iA1 ILE 33 HG12 -0.73 -0.04 -0.09 -0.04 1.49 0.59 1r0iA1 ILE 33 HG13 -0.72 0.08 -0.12 -0.04 1.21 0.41 1r0iA1 ILE 33 HG23 -0.99 0.02 -0.15 -0.04 0.93 -0.23 1r0iA1 ILE 33 HD13 -1.98 -0.03 -0.11 -0.04 0.88 -1.27 1r0iA1 PRO 34 HA -0.10 0.05 0.44 -0.51 4.44 4.33 1r0iA1 PRO 34 HB2 -0.01 -0.06 0.05 -0.04 2.28 2.22 1r0iA1 PRO 34 HB3 -0.03 -0.00 0.10 -0.04 2.02 2.04 1r0iA1 PRO 34 HG2 -0.04 0.07 0.09 -0.04 2.03 2.10 1r0iA1 PRO 34 HG3 -0.07 0.06 0.12 -0.04 2.03 2.11 1r0iA1 PRO 34 HD2 -0.19 0.05 0.18 -0.04 3.68 3.68 1r0iA1 PRO 34 HD3 -0.17 0.22 0.27 -0.04 3.65 3.93 1r0iA1 ASP 35 H -0.05 0.13 0.17 -0.55 8.40 8.09 1r0iA1 ASP 35 HA -0.07 0.18 0.14 -0.75 4.63 4.12 1r0iA1 ASP 35 HB2 -0.03 -0.03 0.13 -0.04 2.71 2.73 1r0iA1 ASP 35 HB3 -0.02 -0.03 0.15 -0.04 2.70 2.76 1r0iA1 ASP 36 H 0.01 0.03 -0.48 -0.55 8.40 7.41 1r0iA1 ASP 36 HA 0.01 0.18 0.85 -0.75 4.63 4.92 1r0iA1 ASP 36 HB2 0.00 0.01 0.11 -0.04 2.71 2.80 1r0iA1 ASP 36 HB3 0.00 -0.03 0.01 -0.04 2.70 2.64 1r0iA1 TRP 37 H 0.16 0.45 -0.11 -0.55 7.97 7.92 1r0iA1 TRP 37 HA -0.08 0.03 0.47 -0.75 4.62 4.29 1r0iA1 TRP 37 HB2 -0.15 0.01 0.06 -0.04 3.23 3.11 1r0iA1 TRP 37 HB3 -0.24 0.05 0.00 -0.04 3.23 3.00 1r0iA1 TRP 37 HD1 -0.08 0.09 0.01 -0.04 7.22 7.20 1r0iA1 TRP 37 HE1 -0.02 -0.06 -0.01 -0.04 10.20 10.06 1r0iA1 TRP 37 HE3 -0.37 -0.03 -0.35 -0.04 7.59 6.79 1r0iA1 TRP 37 HZ2 0.14 -0.04 -0.07 -0.04 7.44 7.43 1r0iA1 TRP 37 HZ3 -0.89 -0.06 -0.24 -0.04 7.13 5.90 1r0iA1 TRP 37 HH2 0.19 -0.09 -0.16 -0.04 7.19 7.08 1r0iA1 VAL 38 H -0.80 0.18 0.12 -0.55 8.24 7.19 1r0iA1 VAL 38 HA -0.37 0.15 0.75 -0.75 4.13 3.91 1r0iA1 VAL 38 HB -0.23 -0.00 -0.30 -0.04 2.12 1.54 1r0iA1 VAL 38 HG13 -0.12 0.01 -0.27 -0.04 0.97 0.56 1r0iA1 VAL 38 HG23 -0.30 0.00 -0.15 -0.04 0.95 0.46 1r0iA1 CYS 39 H -0.25 0.65 0.07 -0.55 8.50 8.43 1r0iA1 CYS 39 HA -0.52 0.14 0.37 -0.75 4.58 3.82 1r0iA1 CYS 39 HB2 0.30 0.13 0.08 -0.04 2.97 3.44 1r0iA1 CYS 39 HB3 -0.06 -0.22 0.19 -0.04 2.97 2.84 1r0iA1 PRO 40 HA -0.25 0.17 0.41 -0.51 4.44 4.26 1r0iA1 PRO 40 HB2 -0.12 0.04 0.01 -0.04 2.28 2.16 1r0iA1 PRO 40 HB3 -0.07 0.05 0.11 -0.04 2.02 2.07 1r0iA1 PRO 40 HG2 -0.84 -0.01 0.04 -0.04 2.03 1.18 1r0iA1 PRO 40 HG3 0.05 0.08 0.07 -0.04 2.03 2.18 1r0iA1 PRO 40 HD2 -0.73 -0.03 0.18 -0.04 3.68 3.05 1r0iA1 PRO 40 HD3 -0.37 0.27 0.18 -0.04 3.65 3.70 1r0iA1 LEU 41 H -0.30 -0.10 -0.33 -0.55 8.37 7.09 1r0iA1 LEU 41 HA -0.08 0.27 0.83 -0.75 4.35 4.62 1r0iA1 LEU 41 HB2 -0.04 0.00 0.07 -0.04 1.64 1.63 1r0iA1 LEU 41 HB3 -0.01 0.00 -0.01 -0.04 1.64 1.59 1r0iA1 LEU 41 HG -0.16 -0.07 -0.05 -0.04 1.64 1.32 1r0iA1 LEU 41 HD13 0.18 -0.00 -0.02 -0.04 0.93 1.05 1r0iA1 LEU 41 HD23 0.01 0.05 -0.14 -0.04 0.89 0.76 1r0iA1 CYS 42 H -0.10 -0.14 0.00 -0.55 8.50 7.72 1r0iA1 CYS 42 HA -0.05 0.33 0.88 -0.75 4.58 4.99 1r0iA1 CYS 42 HB2 -0.03 0.10 0.07 -0.04 2.97 3.07 1r0iA1 CYS 42 HB3 -0.02 -0.02 -0.06 -0.04 2.97 2.82 1r0iA1 GLY 43 H -0.13 0.15 0.03 -0.55 8.43 7.93 1r0iA1 GLY 43 HA2 -0.16 0.16 0.22 -0.51 4.01 3.72 1r0iA1 GLY 43 HA3 -0.09 0.13 0.28 -0.51 4.01 3.82 1r0iA1 VAL 44 H -0.04 -0.08 -0.19 -0.55 8.24 7.39 1r0iA1 VAL 44 HA -0.01 0.19 0.59 -0.75 4.13 4.15 1r0iA1 VAL 44 HB 0.05 0.00 0.11 -0.04 2.12 2.24 1r0iA1 VAL 44 HG13 -0.01 0.03 -0.03 -0.04 0.97 0.92 1r0iA1 VAL 44 HG23 0.05 -0.01 -0.07 -0.04 0.95 0.88 1r0iA1 GLY 45 H 0.05 0.09 0.15 -0.55 8.43 8.18 1r0iA1 GLY 45 HA2 0.03 0.29 0.47 -0.51 4.01 4.29 1r0iA1 GLY 45 HA3 0.07 0.04 0.36 -0.51 4.01 3.97 1r0iA1 LYS 46 H 0.12 0.38 0.15 -0.55 8.42 8.52 1r0iA1 LYS 46 HA 0.31 0.03 0.30 -0.75 4.32 4.21 1r0iA1 LYS 46 HB2 0.06 0.03 0.10 -0.04 1.87 2.02 1r0iA1 LYS 46 HB3 0.08 0.00 -0.04 -0.04 1.79 1.79 1r0iA1 LYS 46 HG2 -0.20 -0.07 -0.06 -0.04 1.46 1.08 1r0iA1 LYS 46 HG3 0.16 0.18 -0.02 -0.04 1.46 1.74 1r0iA1 LYS 46 HD2 -0.23 0.14 -0.19 -0.04 1.69 1.36 1r0iA1 LYS 46 HD3 -0.16 -0.05 -0.05 -0.04 1.68 1.38 1r0iA1 LYS 46 HE2 -0.78 -0.15 -0.09 -0.04 2.99 1.94 1r0iA1 LYS 46 HE3 -1.46 -0.05 -0.06 -0.04 2.99 1.37 1r0iA1 ASP 47 H 0.16 0.06 -0.31 -0.55 8.40 7.76 1r0iA1 ASP 47 HA 0.18 0.14 0.38 -0.75 4.63 4.58 1r0iA1 ASP 47 HB2 0.09 0.04 0.12 -0.04 2.71 2.91 1r0iA1 ASP 47 HB3 0.09 0.02 0.08 -0.04 2.70 2.84 1r0iA1 GLN 48 H 0.30 0.37 -0.47 -0.55 8.47 8.12 1r0iA1 GLN 48 HA 0.10 0.22 0.80 -0.75 4.36 4.72 1r0iA1 GLN 48 HB2 0.12 0.05 0.01 -0.04 2.15 2.28 1r0iA1 GLN 48 HB3 0.02 -0.11 0.13 -0.04 2.02 2.01 1r0iA1 GLN 48 HG2 0.10 -0.05 -0.08 -0.04 2.40 2.32 1r0iA1 GLN 48 HG3 0.04 -0.04 -0.01 -0.04 2.39 2.34 1r0iA1 GLN 48 HE21 0.05 0.05 -0.10 -0.04 6.97 6.92 1r0iA1 GLN 48 HE22 0.07 -0.09 -0.21 -0.04 7.69 7.42 1r0iA1 PHE 49 H 0.50 0.49 -0.16 -0.55 8.34 8.62 1r0iA1 PHE 49 HA 0.10 0.17 0.89 -0.75 4.62 5.02 1r0iA1 PHE 49 HB2 0.28 0.23 0.09 -0.04 3.15 3.72 1r0iA1 PHE 49 HB3 -0.12 -0.06 -0.12 -0.04 3.06 2.72 1r0iA1 PHE 49 HD2 0.18 0.02 -0.30 -0.04 7.28 7.14 1r0iA1 PHE 49 HE2 0.41 0.02 -0.22 -0.04 7.38 7.55 1r0iA1 PHE 49 HZ 0.39 -0.10 -0.10 -0.04 7.32 7.47 1r0iA1 GLU 50 H 0.09 0.52 0.33 -0.55 8.60 8.99 1r0iA1 GLU 50 HA 0.10 0.13 0.73 -0.75 4.29 4.50 1r0iA1 GLU 50 HB2 -0.02 0.00 0.01 -0.04 2.09 2.05 1r0iA1 GLU 50 HB3 -0.02 0.00 0.06 -0.04 1.99 1.99 1r0iA1 GLU 50 HG2 0.07 0.11 -0.02 -0.04 2.34 2.46 1r0iA1 GLU 50 HG3 0.04 -0.01 -0.50 -0.04 2.34 1.83 1r0iA1 GLU 51 H -0.14 0.13 0.13 -0.55 8.60 8.17 1r0iA1 GLU 51 HA -1.36 0.10 0.53 -0.75 4.29 2.81 1r0iA1 GLU 51 HB2 -0.31 -0.02 0.11 -0.04 2.09 1.84 1r0iA1 GLU 51 HB3 -0.21 -0.02 0.02 -0.04 1.99 1.74 1r0iA1 GLU 51 HG2 -0.30 0.12 -0.21 -0.04 2.34 1.90 1r0iA1 GLU 51 HG3 -0.69 -0.00 0.01 -0.04 2.34 1.62 1r0iA1 VAL 52 H -0.39 0.70 0.34 -0.55 8.24 8.34 1r0iA1 VAL 52 HA -0.12 0.11 0.78 -0.75 4.13 4.14 1r0iA1 VAL 52 HB -0.11 0.00 0.16 -0.04 2.12 2.13 1r0iA1 VAL 52 HG13 -0.06 -0.01 -0.09 -0.04 0.97 0.76 1r0iA1 VAL 52 HG23 -0.08 -0.00 -0.17 -0.04 0.95 0.65 1r0iA1 GLU 53 H -0.08 0.23 -0.02 -0.55 8.60 8.18 1r0iA1 GLU 53 HA -0.07 0.20 0.59 -0.75 4.29 4.26 1r0iA1 GLU 53 HB2 -0.05 0.03 0.06 -0.04 2.09 2.08 1r0iA1 GLU 53 HB3 -0.04 0.01 0.05 -0.04 1.99 1.98 1r0iA1 GLU 53 HG2 -0.03 0.00 -0.00 -0.04 2.34 2.26 1r0iA1 GLU 53 HG3 -0.05 0.03 -0.01 -0.04 2.34 2.27