============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 11 0.840 12.774 -10.212 -0.561 -99.200 -91.000 TYR 14 0.840 16.772 -2.417 11.207 -99.200 -91.000 PHE 20 1.000 14.482 -1.223 5.059 -99.200 -91.000 PHE 30 1.000 24.685 -2.383 1.829 -99.200 -91.000 TRP 34 1.040 20.974 5.356 10.402 -99.200 -91.000 TRP6 34 1.020 20.178 3.515 11.703 -99.200 -91.000 HIS 58 0.900 27.929 -6.037 -6.810 -99.200 -91.000 PHE 63 1.000 19.418 1.358 -2.164 -99.200 -91.000 PHE 68 1.000 11.168 6.732 -2.960 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1r4qG1 THR 1 HA -0.01 -0.03 0.12 -0.75 4.39 3.72 1r4qG1 THR 1 HB -0.01 -0.05 -0.07 -0.04 4.32 4.15 1r4qG1 THR 1 HG23 -0.01 0.03 -0.37 -0.04 1.22 0.82 1r4qG1 PRO 2 HA -0.02 0.03 0.49 -0.51 4.44 4.43 1r4qG1 PRO 2 HB2 -0.02 0.13 0.04 -0.04 2.28 2.39 1r4qG1 PRO 2 HB3 -0.01 -0.02 0.08 -0.04 2.02 2.03 1r4qG1 PRO 2 HG2 -0.02 0.16 0.02 -0.04 2.03 2.15 1r4qG1 PRO 2 HG3 -0.01 0.01 0.06 -0.04 2.03 2.05 1r4qG1 PRO 2 HD2 -0.01 -0.02 -0.06 -0.04 3.68 3.55 1r4qG1 PRO 2 HD3 -0.01 0.12 0.10 -0.04 3.65 3.81 1r4qG1 ASP 3 H -0.03 0.07 0.14 -0.55 8.40 8.03 1r4qG1 ASP 3 HA -0.06 0.01 0.37 -0.75 4.63 4.20 1r4qG1 ASP 3 HB2 -0.04 -0.01 0.04 -0.04 2.71 2.67 1r4qG1 ASP 3 HB3 -0.05 -0.01 -0.11 -0.04 2.70 2.48 1r4qG1 CYS 4 H -0.09 0.47 0.39 -0.55 8.50 8.72 1r4qG1 CYS 4 HA -0.05 0.24 1.07 -0.75 4.58 5.08 1r4qG1 CYS 4 HB2 -0.08 0.03 -0.02 -0.04 2.97 2.86 1r4qG1 CYS 4 HB3 -0.12 0.10 0.12 -0.04 2.97 3.02 1r4qG1 VAL 5 H -0.12 0.32 0.33 -0.55 8.24 8.21 1r4qG1 VAL 5 HA -0.07 0.11 0.66 -0.75 4.13 4.08 1r4qG1 VAL 5 HB -0.09 0.09 -0.48 -0.04 2.12 1.61 1r4qG1 VAL 5 HG13 -0.16 0.01 -0.18 -0.04 0.97 0.60 1r4qG1 VAL 5 HG23 -0.07 0.02 -0.02 -0.04 0.95 0.83 1r4qG1 THR 6 H -0.07 0.24 0.15 -0.55 8.28 8.06 1r4qG1 THR 6 HA -0.11 0.35 0.98 -0.75 4.39 4.87 1r4qG1 THR 6 HB -0.05 -0.04 0.06 -0.04 4.32 4.24 1r4qG1 THR 6 HG23 -0.05 0.02 -0.24 -0.04 1.22 0.90 1r4qG1 GLY 7 H -0.08 0.66 0.33 -0.55 8.43 8.80 1r4qG1 GLY 7 HA2 -0.04 0.04 0.36 -0.51 4.01 3.86 1r4qG1 GLY 7 HA3 -0.05 0.02 0.59 -0.51 4.01 4.06 1r4qG1 LYS 8 H -0.03 0.10 0.21 -0.55 8.42 8.14 1r4qG1 LYS 8 HA -0.02 0.30 0.74 -0.75 4.32 4.59 1r4qG1 LYS 8 HB2 -0.01 -0.07 0.05 -0.04 1.87 1.80 1r4qG1 LYS 8 HB3 -0.00 0.13 0.05 -0.04 1.79 1.93 1r4qG1 LYS 8 HG2 -0.00 0.15 -0.08 -0.04 1.46 1.48 1r4qG1 LYS 8 HG3 -0.01 -0.15 0.05 -0.04 1.46 1.31 1r4qG1 LYS 8 HD2 0.00 -0.07 0.02 -0.04 1.69 1.61 1r4qG1 LYS 8 HD3 0.01 0.10 0.04 -0.04 1.68 1.78 1r4qG1 LYS 8 HE2 0.00 -0.10 0.01 -0.04 2.99 2.86 1r4qG1 LYS 8 HE3 0.01 -0.00 0.03 -0.04 2.99 2.98 1r4qG1 VAL 9 H -0.01 0.27 0.12 -0.55 8.24 8.08 1r4qG1 VAL 9 HA -0.08 0.14 0.61 -0.75 4.13 4.05 1r4qG1 VAL 9 HB 0.03 0.02 0.12 -0.04 2.12 2.25 1r4qG1 VAL 9 HG13 0.01 -0.02 -0.21 -0.04 0.97 0.71 1r4qG1 VAL 9 HG23 0.00 0.01 -0.09 -0.04 0.95 0.82 1r4qG1 GLU 10 H -0.15 0.63 0.38 -0.55 8.60 8.91 1r4qG1 GLU 10 HA -0.01 0.06 0.41 -0.75 4.29 3.99 1r4qG1 GLU 10 HB2 -0.11 0.03 0.10 -0.04 2.09 2.07 1r4qG1 GLU 10 HB3 -0.32 -0.03 0.09 -0.04 1.99 1.69 1r4qG1 GLU 10 HG2 0.13 -0.01 -0.02 -0.04 2.34 2.40 1r4qG1 GLU 10 HG3 0.02 -0.02 0.03 -0.04 2.34 2.34 1r4qG1 TYR 11 H -0.29 0.22 0.08 -0.55 8.29 7.75 1r4qG1 TYR 11 HA 0.02 0.08 0.38 -0.75 4.56 4.28 1r4qG1 TYR 11 HB2 -0.00 0.02 0.10 -0.04 3.06 3.13 1r4qG1 TYR 11 HB3 0.00 0.22 0.01 -0.04 2.98 3.17 1r4qG1 TYR 11 HD2 -0.02 0.08 -0.43 -0.04 7.15 6.74 1r4qG1 TYR 11 HE2 -0.02 -0.01 -0.16 -0.04 6.85 6.62 1r4qG1 THR 12 H 0.15 0.20 0.17 -0.55 8.28 8.25 1r4qG1 THR 12 HA -0.07 0.27 0.99 -0.75 4.39 4.83 1r4qG1 THR 12 HB -0.53 -0.00 0.05 -0.04 4.32 3.80 1r4qG1 THR 12 HG23 0.19 -0.01 -0.14 -0.04 1.22 1.21 1r4qG1 LYS 13 H -0.46 0.55 0.26 -0.55 8.42 8.22 1r4qG1 LYS 13 HA -0.05 0.12 0.71 -0.75 4.32 4.34 1r4qG1 LYS 13 HB2 0.02 0.08 -0.21 -0.04 1.87 1.72 1r4qG1 LYS 13 HB3 -0.06 -0.06 -0.01 -0.04 1.79 1.62 1r4qG1 LYS 13 HG2 -0.05 -0.04 -0.39 -0.04 1.46 0.94 1r4qG1 LYS 13 HG3 -0.01 0.04 -0.00 -0.04 1.46 1.45 1r4qG1 LYS 13 HD2 -0.02 0.03 -0.08 -0.04 1.69 1.58 1r4qG1 LYS 13 HD3 -0.01 -0.04 -0.11 -0.04 1.68 1.48 1r4qG1 LYS 13 HE2 -0.01 0.03 -0.03 -0.04 2.99 2.94 1r4qG1 LYS 13 HE3 -0.02 -0.01 -0.05 -0.04 2.99 2.87 1r4qG1 TYR 14 H 0.09 0.20 0.12 -0.55 8.29 8.15 1r4qG1 TYR 14 HA 0.03 0.11 0.75 -0.75 4.56 4.70 1r4qG1 TYR 14 HB2 0.23 -0.02 0.05 -0.04 3.06 3.28 1r4qG1 TYR 14 HB3 0.08 -0.01 0.13 -0.04 2.98 3.14 1r4qG1 TYR 14 HD2 0.19 -0.05 -0.20 -0.04 7.15 7.05 1r4qG1 TYR 14 HE2 0.15 0.00 -0.04 -0.04 6.85 6.93 1r4qG1 ASN 15 H -0.38 0.61 0.19 -0.55 8.53 8.40 1r4qG1 ASN 15 HA -0.03 0.21 0.86 -0.75 4.76 5.05 1r4qG1 ASN 15 HB2 -0.21 -0.01 0.03 -0.04 2.88 2.65 1r4qG1 ASN 15 HB3 -0.12 -0.12 0.05 -0.04 2.79 2.55 1r4qG1 ASN 15 HD21 -0.09 -0.01 -0.25 -0.04 7.03 6.63 1r4qG1 ASN 15 HD22 -0.17 -0.05 -0.31 -0.04 7.74 7.17 1r4qG1 ASP 16 H -0.01 0.17 0.15 -0.55 8.40 8.16 1r4qG1 ASP 16 HA 0.09 0.13 0.41 -0.75 4.63 4.51 1r4qG1 ASP 16 HB2 0.02 0.04 0.14 -0.04 2.71 2.87 1r4qG1 ASP 16 HB3 -0.01 -0.03 0.13 -0.04 2.70 2.75 1r4qG1 ASP 17 H -0.08 0.04 -0.24 -0.55 8.40 7.57 1r4qG1 ASP 17 HA -0.00 0.21 0.64 -0.75 4.63 4.73 1r4qG1 ASP 17 HB2 -0.05 0.05 0.17 -0.04 2.71 2.83 1r4qG1 ASP 17 HB3 -0.07 0.00 0.05 -0.04 2.70 2.65 1r4qG1 ASP 18 H -0.08 0.51 -0.64 -0.55 8.40 7.64 1r4qG1 ASP 18 HA -0.39 0.11 0.28 -0.75 4.63 3.88 1r4qG1 ASP 18 HB2 0.00 0.17 0.05 -0.04 2.71 2.89 1r4qG1 ASP 18 HB3 -0.17 -0.07 0.17 -0.04 2.70 2.60 1r4qG1 THR 19 H -0.27 -0.04 -0.46 -0.55 8.28 6.97 1r4qG1 THR 19 HA -0.31 0.17 0.67 -0.75 4.39 4.16 1r4qG1 THR 19 HB 0.14 0.04 -0.13 -0.04 4.32 4.34 1r4qG1 THR 19 HG23 -0.11 0.03 -0.10 -0.04 1.22 1.00 1r4qG1 PHE 20 H 0.01 0.68 0.36 -0.55 8.34 8.83 1r4qG1 PHE 20 HA -0.15 0.19 1.05 -0.75 4.62 4.96 1r4qG1 PHE 20 HB2 -0.16 0.00 0.03 -0.04 3.15 2.98 1r4qG1 PHE 20 HB3 -0.06 -0.06 0.08 -0.04 3.06 2.98 1r4qG1 PHE 20 HD2 0.04 -0.02 -0.12 -0.04 7.28 7.14 1r4qG1 PHE 20 HE2 0.15 -0.02 -0.12 -0.04 7.38 7.36 1r4qG1 PHE 20 HZ 0.11 -0.01 -0.09 -0.04 7.32 7.29 1r4qG1 THR 21 H -0.38 0.73 0.38 -0.55 8.28 8.46 1r4qG1 THR 21 HA 0.11 0.23 1.04 -0.75 4.39 5.02 1r4qG1 THR 21 HB -0.09 -0.01 0.09 -0.04 4.32 4.27 1r4qG1 THR 21 HG23 0.03 -0.00 -0.34 -0.04 1.22 0.87 1r4qG1 VAL 22 H 0.10 0.89 0.39 -0.55 8.24 9.06 1r4qG1 VAL 22 HA -0.07 0.16 0.94 -0.75 4.13 4.41 1r4qG1 VAL 22 HB 0.22 -0.01 -0.11 -0.04 2.12 2.18 1r4qG1 VAL 22 HG13 -0.14 -0.02 -0.27 -0.04 0.97 0.50 1r4qG1 VAL 22 HG23 0.15 0.00 -0.14 -0.04 0.95 0.92 1r4qG1 LYS 23 H -0.29 0.44 0.25 -0.55 8.42 8.26 1r4qG1 LYS 23 HA -0.21 0.32 1.11 -0.75 4.32 4.79 1r4qG1 LYS 23 HB2 -0.91 -0.02 0.01 -0.04 1.87 0.90 1r4qG1 LYS 23 HB3 -1.06 -0.10 0.25 -0.04 1.79 0.84 1r4qG1 LYS 23 HG2 -0.46 -0.04 -0.08 -0.04 1.46 0.84 1r4qG1 LYS 23 HG3 -0.26 0.02 -0.31 -0.04 1.46 0.86 1r4qG1 LYS 23 HD2 -0.12 0.22 -0.28 -0.04 1.69 1.47 1r4qG1 LYS 23 HD3 -0.10 -0.09 -0.16 -0.04 1.68 1.29 1r4qG1 LYS 23 HE2 0.02 -0.03 -0.20 -0.04 2.99 2.73 1r4qG1 LYS 23 HE3 0.07 -0.06 -0.11 -0.04 2.99 2.85 1r4qG1 VAL 24 H -0.15 0.60 0.13 -0.55 8.24 8.27 1r4qG1 VAL 24 HA -0.12 0.23 0.75 -0.75 4.13 4.24 1r4qG1 VAL 24 HB -0.17 -0.04 -0.14 -0.04 2.12 1.73 1r4qG1 VAL 24 HG13 -0.12 0.01 -0.43 -0.04 0.97 0.39 1r4qG1 VAL 24 HG23 -0.15 -0.01 -0.43 -0.04 0.95 0.32 1r4qG1 GLY 25 H -0.08 0.17 0.05 -0.55 8.43 8.03 1r4qG1 GLY 25 HA2 -0.05 0.07 0.34 -0.51 4.01 3.86 1r4qG1 GLY 25 HA3 -0.06 -0.01 0.41 -0.51 4.01 3.85 1r4qG1 ASP 26 H -0.04 0.11 0.17 -0.55 8.40 8.10 1r4qG1 ASP 26 HA -0.02 0.23 0.77 -0.75 4.63 4.86 1r4qG1 ASP 26 HB2 -0.00 0.00 0.19 -0.04 2.71 2.85 1r4qG1 ASP 26 HB3 -0.01 -0.01 0.06 -0.04 2.70 2.70 1r4qG1 LYS 27 H -0.06 0.44 -0.24 -0.55 8.42 8.01 1r4qG1 LYS 27 HA -0.01 0.20 1.05 -0.75 4.32 4.81 1r4qG1 LYS 27 HB2 -0.07 0.03 -0.12 -0.04 1.87 1.67 1r4qG1 LYS 27 HB3 -0.03 -0.01 -0.26 -0.04 1.79 1.46 1r4qG1 LYS 27 HG2 -0.03 -0.10 -0.24 -0.04 1.46 1.05 1r4qG1 LYS 27 HG3 -0.05 0.05 -0.24 -0.04 1.46 1.18 1r4qG1 LYS 27 HD2 0.02 -0.16 -0.22 -0.04 1.69 1.28 1r4qG1 LYS 27 HD3 0.01 0.08 -0.21 -0.04 1.68 1.52 1r4qG1 LYS 27 HE2 -0.01 0.08 -0.32 -0.04 2.99 2.70 1r4qG1 LYS 27 HE3 0.04 0.00 -0.02 -0.04 2.99 2.97 1r4qG1 GLU 28 H 0.02 0.12 0.13 -0.55 8.60 8.32 1r4qG1 GLU 28 HA -0.04 0.32 0.95 -0.75 4.29 4.78 1r4qG1 GLU 28 HB2 0.05 -0.05 0.15 -0.04 2.09 2.20 1r4qG1 GLU 28 HB3 0.06 -0.04 0.07 -0.04 1.99 2.03 1r4qG1 GLU 28 HG2 0.05 0.05 -0.12 -0.04 2.34 2.27 1r4qG1 GLU 28 HG3 0.05 0.03 -0.10 -0.04 2.34 2.27 1r4qG1 LEU 29 H 0.01 0.57 0.23 -0.55 8.37 8.62 1r4qG1 LEU 29 HA 0.13 0.22 0.93 -0.75 4.35 4.87 1r4qG1 LEU 29 HB2 -0.05 -0.05 -0.07 -0.04 1.64 1.43 1r4qG1 LEU 29 HB3 0.17 0.08 -0.06 -0.04 1.64 1.79 1r4qG1 LEU 29 HG -0.06 -0.15 -0.47 -0.04 1.64 0.92 1r4qG1 LEU 29 HD13 -0.18 -0.01 -0.21 -0.04 0.93 0.49 1r4qG1 LEU 29 HD23 -0.06 0.01 -0.11 -0.04 0.89 0.69 1r4qG1 PHE 30 H 0.04 0.61 0.29 -0.55 8.34 8.74 1r4qG1 PHE 30 HA 0.10 0.28 1.21 -0.75 4.62 5.47 1r4qG1 PHE 30 HB2 -0.08 0.01 -0.21 -0.04 3.15 2.83 1r4qG1 PHE 30 HB3 -0.02 -0.05 -0.26 -0.04 3.06 2.69 1r4qG1 PHE 30 HD2 -0.08 0.05 -0.33 -0.04 7.28 6.87 1r4qG1 PHE 30 HE2 -0.07 0.06 -0.16 -0.04 7.38 7.17 1r4qG1 PHE 30 HZ -0.05 -0.02 -0.05 -0.04 7.32 7.16 1r4qG1 THR 31 H -0.06 0.65 0.40 -0.55 8.28 8.73 1r4qG1 THR 31 HA -0.81 0.20 1.19 -0.75 4.39 4.21 1r4qG1 THR 31 HB -1.80 0.07 -0.08 -0.04 4.32 2.47 1r4qG1 THR 31 HG23 -0.17 0.02 -0.05 -0.04 1.22 0.98 1r4qG1 ASN 32 H -0.29 0.21 0.22 -0.55 8.53 8.12 1r4qG1 ASN 32 HA -0.27 0.22 0.93 -0.75 4.76 4.88 1r4qG1 ASN 32 HB2 -0.12 0.06 0.16 -0.04 2.88 2.94 1r4qG1 ASN 32 HB3 0.03 0.01 0.01 -0.04 2.79 2.80 1r4qG1 ASN 32 HD21 -0.02 0.01 -0.01 -0.04 7.03 6.97 1r4qG1 ASN 32 HD22 0.01 0.03 0.01 -0.04 7.74 7.75 1r4qG1 ARG 33 H -0.24 0.09 0.01 -0.55 8.46 7.77 1r4qG1 ARG 33 HA -0.03 0.13 0.70 -0.75 4.34 4.39 1r4qG1 ARG 33 HB2 -0.07 -0.05 0.14 -0.04 1.90 1.88 1r4qG1 ARG 33 HB3 -0.01 0.02 0.09 -0.04 1.80 1.86 1r4qG1 ARG 33 HG2 -0.19 -0.05 0.20 -0.04 1.67 1.59 1r4qG1 ARG 33 HG3 -0.08 0.12 0.13 -0.04 1.67 1.81 1r4qG1 ARG 33 HD2 -0.03 0.04 -0.03 -0.04 3.22 3.16 1r4qG1 ARG 33 HD3 -0.10 -0.03 -0.03 -0.04 3.22 3.03 1r4qG1 TRP 34 H 0.24 0.23 0.22 -0.55 7.97 8.11 1r4qG1 TRP 34 HA -0.01 0.13 0.29 -0.75 4.62 4.27 1r4qG1 TRP 34 HB2 -0.00 -0.03 0.17 -0.04 3.23 3.33 1r4qG1 TRP 34 HB3 0.00 0.01 0.04 -0.04 3.23 3.25 1r4qG1 TRP 34 HD1 0.00 -0.04 0.15 -0.04 7.22 7.29 1r4qG1 TRP 34 HE1 0.01 0.01 0.06 -0.04 10.20 10.24 1r4qG1 TRP 34 HE3 0.07 -0.08 0.05 -0.04 7.59 7.58 1r4qG1 TRP 34 HZ2 0.04 0.00 0.02 -0.04 7.44 7.46 1r4qG1 TRP 34 HZ3 0.22 -0.03 0.03 -0.04 7.13 7.31 1r4qG1 TRP 34 HH2 0.12 -0.01 0.04 -0.04 7.19 7.30 1r4qG1 ASN 35 H 0.15 0.12 -0.10 -0.55 8.53 8.15 1r4qG1 ASN 35 HA 0.09 0.10 0.38 -0.75 4.76 4.58 1r4qG1 ASN 35 HB2 0.05 0.04 -0.02 -0.04 2.88 2.91 1r4qG1 ASN 35 HB3 0.04 0.04 0.13 -0.04 2.79 2.95 1r4qG1 ASN 35 HD21 0.07 0.04 0.04 -0.04 7.03 7.14 1r4qG1 ASN 35 HD22 0.06 0.02 0.03 -0.04 7.74 7.81 1r4qG1 LEU 36 H 0.01 0.37 -0.53 -0.55 8.37 7.66 1r4qG1 LEU 36 HA 0.05 0.11 0.65 -0.75 4.35 4.41 1r4qG1 LEU 36 HB2 -0.03 0.17 0.04 -0.04 1.64 1.77 1r4qG1 LEU 36 HB3 0.07 -0.00 -0.10 -0.04 1.64 1.56 1r4qG1 LEU 36 HG 0.07 -0.03 -0.09 -0.04 1.64 1.55 1r4qG1 LEU 36 HD13 0.06 0.02 -0.09 -0.04 0.93 0.88 1r4qG1 LEU 36 HD23 0.24 0.00 -0.06 -0.04 0.89 1.03 1r4qG1 GLN 37 H -0.12 0.43 -0.10 -0.55 8.47 8.14 1r4qG1 GLN 37 HA -0.93 0.05 0.33 -0.75 4.36 3.06 1r4qG1 GLN 37 HB2 -0.14 0.05 0.15 -0.04 2.15 2.17 1r4qG1 GLN 37 HB3 -0.59 -0.01 -0.02 -0.04 2.02 1.36 1r4qG1 GLN 37 HG2 -0.53 -0.05 0.00 -0.04 2.40 1.78 1r4qG1 GLN 37 HG3 -0.25 0.03 0.05 -0.04 2.39 2.18 1r4qG1 GLN 37 HE21 -0.35 0.07 0.01 -0.04 6.97 6.66 1r4qG1 GLN 37 HE22 -0.40 -0.03 -0.07 -0.04 7.69 7.15 1r4qG1 SER 38 H -0.08 0.20 -0.19 -0.55 8.46 7.85 1r4qG1 SER 38 HA -0.06 0.05 0.33 -0.75 4.49 4.07 1r4qG1 SER 38 HB2 -0.01 0.02 0.07 -0.04 3.95 3.99 1r4qG1 SER 38 HB3 -0.02 0.07 0.04 -0.04 3.93 3.98 1r4qG1 LEU 39 H -0.03 0.24 -0.21 -0.55 8.37 7.82 1r4qG1 LEU 39 HA -0.09 0.04 0.41 -0.75 4.35 3.96 1r4qG1 LEU 39 HB2 0.09 0.04 0.08 -0.04 1.64 1.80 1r4qG1 LEU 39 HB3 -0.32 -0.01 0.03 -0.04 1.64 1.30 1r4qG1 LEU 39 HG -0.03 0.17 0.14 -0.04 1.64 1.88 1r4qG1 LEU 39 HD13 -0.03 -0.02 -0.02 -0.04 0.93 0.82 1r4qG1 LEU 39 HD23 -0.13 -0.01 -0.01 -0.04 0.89 0.70 1r4qG1 LEU 40 H 0.04 0.64 -0.30 -0.55 8.37 8.20 1r4qG1 LEU 40 HA 0.29 0.03 0.38 -0.75 4.35 4.29 1r4qG1 LEU 40 HB2 0.13 0.13 0.08 -0.04 1.64 1.94 1r4qG1 LEU 40 HB3 0.29 -0.04 -0.06 -0.04 1.64 1.78 1r4qG1 LEU 40 HG 0.30 -0.05 -0.12 -0.04 1.64 1.73 1r4qG1 LEU 40 HD13 0.33 -0.00 -0.19 -0.04 0.93 1.03 1r4qG1 LEU 40 HD23 0.10 -0.01 -0.15 -0.04 0.89 0.79 1r4qG1 LEU 41 H 0.03 0.54 -0.04 -0.55 8.37 8.35 1r4qG1 LEU 41 HA 0.19 0.02 0.40 -0.75 4.35 4.20 1r4qG1 LEU 41 HB2 0.11 0.04 0.10 -0.04 1.64 1.85 1r4qG1 LEU 41 HB3 0.05 0.07 0.09 -0.04 1.64 1.81 1r4qG1 LEU 41 HG 0.09 -0.02 -0.06 -0.04 1.64 1.62 1r4qG1 LEU 41 HD13 0.21 -0.01 0.02 -0.04 0.93 1.11 1r4qG1 LEU 41 HD23 0.09 -0.00 -0.03 -0.04 0.89 0.91 1r4qG1 SER 42 H 0.04 0.50 -0.22 -0.55 8.46 8.23 1r4qG1 SER 42 HA 0.03 0.01 0.44 -0.75 4.49 4.21 1r4qG1 SER 42 HB2 -0.03 0.14 0.11 -0.04 3.95 4.13 1r4qG1 SER 42 HB3 -0.02 -0.05 0.02 -0.04 3.93 3.84 1r4qG1 ALA 43 H 0.12 0.48 -0.17 -0.55 8.40 8.29 1r4qG1 ALA 43 HA 0.10 0.01 0.44 -0.75 4.34 4.14 1r4qG1 ALA 43 HB3 0.32 0.01 0.01 -0.04 1.41 1.70 1r4qG1 GLN 44 H 0.11 0.39 -0.38 -0.55 8.47 8.04 1r4qG1 GLN 44 HA 0.06 0.02 0.50 -0.75 4.36 4.19 1r4qG1 GLN 44 HB2 0.11 -0.02 0.08 -0.04 2.15 2.29 1r4qG1 GLN 44 HB3 0.10 0.08 0.20 -0.04 2.02 2.36 1r4qG1 GLN 44 HG2 0.07 0.04 -0.16 -0.04 2.40 2.30 1r4qG1 GLN 44 HG3 0.06 0.14 -0.07 -0.04 2.39 2.47 1r4qG1 GLN 44 HE21 0.11 -0.12 0.03 -0.04 6.97 6.96 1r4qG1 GLN 44 HE22 0.09 0.18 -0.10 -0.04 7.69 7.82 1r4qG1 ILE 45 H 0.07 0.54 0.05 -0.55 8.25 8.36 1r4qG1 ILE 45 HA 0.05 0.05 0.40 -0.75 4.18 3.92 1r4qG1 ILE 45 HB 0.04 0.04 0.20 -0.04 1.89 2.13 1r4qG1 ILE 45 HG12 0.05 -0.03 0.05 -0.04 1.49 1.52 1r4qG1 ILE 45 HG13 0.06 0.05 0.12 -0.04 1.21 1.40 1r4qG1 ILE 45 HG23 0.03 -0.01 -0.14 -0.04 0.93 0.76 1r4qG1 ILE 45 HD13 0.05 -0.03 -0.03 -0.04 0.88 0.83 1r4qG1 THR 46 H 0.04 0.54 -0.05 -0.55 8.28 8.26 1r4qG1 THR 46 HA 0.02 0.11 0.55 -0.75 4.39 4.32 1r4qG1 THR 46 HB 0.02 -0.04 0.15 -0.04 4.32 4.41 1r4qG1 THR 46 HG23 0.02 0.00 0.04 -0.04 1.22 1.24 1r4qG1 GLY 47 H 0.04 0.30 -0.91 -0.55 8.43 7.31 1r4qG1 GLY 47 HA2 0.03 0.09 0.33 -0.51 4.01 3.95 1r4qG1 GLY 47 HA3 0.02 -0.05 0.36 -0.51 4.01 3.83 1r4qG1 MET 48 H 0.06 0.24 -0.09 -0.55 8.47 8.13 1r4qG1 MET 48 HA 0.04 0.07 0.40 -0.75 4.52 4.27 1r4qG1 MET 48 HB2 0.14 -0.09 0.00 -0.04 2.15 2.16 1r4qG1 MET 48 HB3 0.12 0.13 0.02 -0.04 2.03 2.26 1r4qG1 MET 48 HG2 0.06 0.05 -0.06 -0.04 2.63 2.63 1r4qG1 MET 48 HG3 0.07 -0.02 -0.03 -0.04 2.56 2.54 1r4qG1 MET 48 HE3 -0.01 -0.01 -0.08 -0.04 2.10 1.95 1r4qG1 THR 49 H 0.03 0.35 0.18 -0.55 8.28 8.29 1r4qG1 THR 49 HA -0.02 0.17 0.71 -0.75 4.39 4.50 1r4qG1 THR 49 HB -0.00 -0.08 0.18 -0.04 4.32 4.38 1r4qG1 THR 49 HG23 -0.03 -0.03 -0.21 -0.04 1.22 0.90 1r4qG1 VAL 50 H -0.07 0.61 0.29 -0.55 8.24 8.52 1r4qG1 VAL 50 HA -0.16 0.39 1.31 -0.75 4.13 4.91 1r4qG1 VAL 50 HB -0.45 -0.00 -0.02 -0.04 2.12 1.61 1r4qG1 VAL 50 HG13 -0.05 0.02 -0.28 -0.04 0.97 0.62 1r4qG1 VAL 50 HG23 -0.19 -0.00 -0.23 -0.04 0.95 0.48 1r4qG1 THR 51 H -0.22 0.45 0.38 -0.55 8.28 8.33 1r4qG1 THR 51 HA -0.14 0.29 1.15 -0.75 4.39 4.93 1r4qG1 THR 51 HB -0.11 -0.08 0.12 -0.04 4.32 4.22 1r4qG1 THR 51 HG23 -0.09 0.00 -0.16 -0.04 1.22 0.94 1r4qG1 ILE 52 H -0.20 0.62 0.29 -0.55 8.25 8.41 1r4qG1 ILE 52 HA -0.28 0.24 1.01 -0.75 4.18 4.40 1r4qG1 ILE 52 HB -0.33 -0.04 0.10 -0.04 1.89 1.57 1r4qG1 ILE 52 HG12 -0.50 0.04 -0.27 -0.04 1.49 0.73 1r4qG1 ILE 52 HG13 -0.36 0.01 -0.28 -0.04 1.21 0.54 1r4qG1 ILE 52 HG23 -0.69 0.01 -0.24 -0.04 0.93 -0.03 1r4qG1 ILE 52 HD13 -0.96 0.00 -0.20 -0.04 0.88 -0.33 1r4qG1 LYS 53 H -0.09 0.48 0.17 -0.55 8.42 8.43 1r4qG1 LYS 53 HA -0.07 0.10 0.92 -0.75 4.32 4.51 1r4qG1 LYS 53 HB2 -0.03 -0.12 -0.02 -0.04 1.87 1.66 1r4qG1 LYS 53 HB3 -0.03 0.25 -0.41 -0.04 1.79 1.56 1r4qG1 LYS 53 HG2 -0.05 -0.06 -0.26 -0.04 1.46 1.05 1r4qG1 LYS 53 HG3 -0.07 -0.09 -0.28 -0.04 1.46 0.98 1r4qG1 LYS 53 HD2 -0.03 -0.07 -0.14 -0.04 1.69 1.40 1r4qG1 LYS 53 HD3 -0.02 -0.05 -0.11 -0.04 1.68 1.46 1r4qG1 LYS 53 HE2 -0.02 -0.02 -0.02 -0.04 2.99 2.89 1r4qG1 LYS 53 HE3 -0.03 0.51 0.00 -0.04 2.99 3.44 1r4qG1 THR 54 H -0.05 0.60 0.11 -0.55 8.28 8.39 1r4qG1 THR 54 HA -0.01 0.02 0.46 -0.75 4.39 4.11 1r4qG1 THR 54 HB 0.03 0.01 0.08 -0.04 4.32 4.40 1r4qG1 THR 54 HG23 -0.07 -0.00 -0.40 -0.04 1.22 0.70 1r4qG1 ASN 55 H -0.02 0.12 0.15 -0.55 8.53 8.22 1r4qG1 ASN 55 HA -0.01 0.18 0.60 -0.75 4.76 4.77 1r4qG1 ASN 55 HB2 -0.01 -0.04 0.11 -0.04 2.88 2.91 1r4qG1 ASN 55 HB3 0.00 0.02 0.05 -0.04 2.79 2.82 1r4qG1 ASN 55 HD21 -0.01 0.04 0.02 -0.04 7.03 7.04 1r4qG1 ASN 55 HD22 -0.01 -0.03 0.04 -0.04 7.74 7.71 1r4qG1 ALA 56 H -0.06 0.10 -0.13 -0.55 8.40 7.77 1r4qG1 ALA 56 HA -0.01 0.21 0.82 -0.75 4.34 4.60 1r4qG1 ALA 56 HB3 -0.10 0.01 0.15 -0.04 1.41 1.42 1r4qG1 CYS 57 H -0.04 0.31 -0.20 -0.55 8.50 8.02 1r4qG1 CYS 57 HA -0.15 0.09 0.52 -0.75 4.58 4.29 1r4qG1 CYS 57 HB2 -0.05 0.13 -0.04 -0.04 2.97 2.96 1r4qG1 CYS 57 HB3 -0.01 0.00 0.18 -0.04 2.97 3.10 1r4qG1 HIS 58 H -0.37 0.52 0.15 -0.55 8.41 8.16 1r4qG1 HIS 58 HA 0.00 0.08 0.51 -0.75 4.63 4.47 1r4qG1 HIS 58 HB2 0.01 0.01 0.06 -0.04 3.26 3.30 1r4qG1 HIS 58 HB3 0.01 0.08 -0.06 -0.04 3.20 3.19 1r4qG1 HIS 58 HD2 0.01 0.03 -0.34 -0.04 6.97 6.63 1r4qG1 HIS 58 HE1 0.04 -0.01 -0.11 -0.04 7.75 7.63 1r4qG1 ASN 59 H 0.12 0.13 0.15 -0.55 8.53 8.38 1r4qG1 ASN 59 HA 0.06 0.01 0.56 -0.75 4.76 4.64 1r4qG1 ASN 59 HB2 0.08 -0.00 0.18 -0.04 2.88 3.09 1r4qG1 ASN 59 HB3 0.07 0.05 0.10 -0.04 2.79 2.96 1r4qG1 ASN 59 HD21 0.03 0.11 0.10 -0.04 7.03 7.23 1r4qG1 ASN 59 HD22 0.04 -0.02 0.10 -0.04 7.74 7.82 1r4qG1 GLY 60 H 0.11 0.80 0.47 -0.55 8.43 9.26 1r4qG1 GLY 60 HA2 0.16 -0.06 0.37 -0.51 4.01 3.98 1r4qG1 GLY 60 HA3 0.15 0.06 0.51 -0.51 4.01 4.22 1r4qG1 GLY 61 H 0.02 0.52 -0.11 -0.55 8.43 8.31 1r4qG1 GLY 61 HA2 0.12 0.03 0.64 -0.51 4.01 4.29 1r4qG1 GLY 61 HA3 -0.26 0.21 0.42 -0.51 4.01 3.87 1r4qG1 GLY 62 H -0.10 0.05 0.23 -0.55 8.43 8.07 1r4qG1 GLY 62 HA2 -1.04 0.34 0.96 -0.51 4.01 3.76 1r4qG1 GLY 62 HA3 -0.67 -0.05 0.39 -0.51 4.01 3.18 1r4qG1 PHE 63 H -0.71 0.50 0.40 -0.55 8.34 7.97 1r4qG1 PHE 63 HA -0.16 0.09 0.74 -0.75 4.62 4.54 1r4qG1 PHE 63 HB2 -0.13 0.09 0.05 -0.04 3.15 3.12 1r4qG1 PHE 63 HB3 -0.17 0.06 -0.33 -0.04 3.06 2.59 1r4qG1 PHE 63 HD2 -0.15 -0.00 -0.35 -0.04 7.28 6.74 1r4qG1 PHE 63 HE2 -0.05 0.03 -0.38 -0.04 7.38 6.94 1r4qG1 PHE 63 HZ 0.01 0.00 -0.23 -0.04 7.32 7.07 1r4qG1 SER 64 H 0.08 0.10 0.29 -0.55 8.46 8.38 1r4qG1 SER 64 HA -0.16 0.12 0.79 -0.75 4.49 4.48 1r4qG1 SER 64 HB2 -0.05 -0.01 0.15 -0.04 3.95 4.00 1r4qG1 SER 64 HB3 -0.12 0.00 -0.05 -0.04 3.93 3.72 1r4qG1 GLU 65 H 0.12 0.08 0.27 -0.55 8.60 8.53 1r4qG1 GLU 65 HA 0.05 0.20 0.99 -0.75 4.29 4.78 1r4qG1 GLU 65 HB2 0.01 0.05 0.17 -0.04 2.09 2.28 1r4qG1 GLU 65 HB3 0.01 0.06 0.02 -0.04 1.99 2.04 1r4qG1 GLU 65 HG2 0.02 0.05 -0.06 -0.04 2.34 2.31 1r4qG1 GLU 65 HG3 0.02 -0.15 -0.06 -0.04 2.34 2.10 1r4qG1 VAL 66 H 0.02 0.29 0.22 -0.55 8.24 8.22 1r4qG1 VAL 66 HA -0.17 0.30 1.07 -0.75 4.13 4.58 1r4qG1 VAL 66 HB -0.08 -0.04 -0.07 -0.04 2.12 1.88 1r4qG1 VAL 66 HG13 -0.78 -0.00 -0.25 -0.04 0.97 -0.10 1r4qG1 VAL 66 HG23 0.02 -0.02 -0.34 -0.04 0.95 0.57 1r4qG1 ILE 67 H -0.28 0.54 0.34 -0.55 8.25 8.30 1r4qG1 ILE 67 HA -0.04 0.20 1.04 -0.75 4.18 4.62 1r4qG1 ILE 67 HB -0.10 -0.07 0.14 -0.04 1.89 1.82 1r4qG1 ILE 67 HG12 -0.02 0.07 -0.07 -0.04 1.49 1.43 1r4qG1 ILE 67 HG13 -0.06 -0.04 -0.30 -0.04 1.21 0.76 1r4qG1 ILE 67 HG23 -0.01 0.01 -0.23 -0.04 0.93 0.66 1r4qG1 ILE 67 HD13 -0.03 0.00 -0.08 -0.04 0.88 0.74 1r4qG1 PHE 68 H 0.22 0.20 0.09 -0.55 8.34 8.30 1r4qG1 PHE 68 HA -0.01 0.18 0.82 -0.75 4.62 4.86 1r4qG1 PHE 68 HB2 0.00 -0.02 0.15 -0.04 3.15 3.24 1r4qG1 PHE 68 HB3 0.00 0.07 -0.02 -0.04 3.06 3.07 1r4qG1 PHE 68 HD2 0.01 0.03 -0.07 -0.04 7.28 7.20 1r4qG1 PHE 68 HE2 0.02 0.03 -0.17 -0.04 7.38 7.22 1r4qG1 PHE 68 HZ 0.03 -0.04 -0.20 -0.04 7.32 7.07 1r4qG1 ARG 69 H 0.04 0.67 0.19 -0.55 8.46 8.81 1r4qG1 ARG 69 HA 0.05 0.16 0.58 -0.75 4.34 4.37 1r4qG1 ARG 69 HB2 -0.00 0.21 0.10 -0.04 1.90 2.17 1r4qG1 ARG 69 HB3 0.01 -0.02 0.10 -0.04 1.80 1.84 1r4qG1 ARG 69 HG2 0.00 -0.01 -0.01 -0.04 1.67 1.62 1r4qG1 ARG 69 HG3 0.01 0.02 -0.06 -0.04 1.67 1.60 1r4qG1 ARG 69 HD2 -0.03 0.01 -0.15 -0.04 3.22 3.02 1r4qG1 ARG 69 HD3 -0.02 -0.01 -0.08 -0.04 3.22 3.08