============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 8 0.900 13.192 -4.936 -45.575 -99.200 -91.000 TRP 31 1.040 10.492 2.285 -1.151 -99.200 -91.000 TRP6 31 1.020 9.678 2.716 1.006 -99.200 -91.000 TRP 43 1.040 5.562 -6.244 -3.940 -99.200 -91.000 TRP6 43 1.020 6.334 -4.029 -3.723 -99.200 -91.000 TYR 51 0.840 -1.563 -0.684 9.573 -99.200 -91.000 TYR 52 0.840 -5.184 -1.844 2.318 -99.200 -91.000 PHE 57 1.000 2.349 2.774 2.839 -99.200 -91.000 TRP 62 1.040 -2.632 3.539 -0.618 -99.200 -91.000 TRP6 62 1.020 -0.804 2.501 -1.699 -99.200 -91.000 TYR 70 0.840 0.473 6.469 -6.801 -99.200 -91.000 TRP 95 1.040 14.060 4.948 4.525 -99.200 -91.000 TRP6 95 1.020 13.416 3.518 2.767 -99.200 -91.000 TRP 98 1.040 7.739 1.028 5.716 -99.200 -91.000 TRP6 98 1.020 7.585 3.265 4.955 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1xsfA13 ASN 1 HA -0.00 -0.13 0.18 -0.75 4.76 4.05 1xsfA13 ASN 1 HB2 -0.00 0.01 0.03 -0.04 2.88 2.88 1xsfA13 ASN 1 HB3 -0.00 -0.02 -0.07 -0.04 2.79 2.66 1xsfA13 ASN 1 HD21 -0.00 -0.03 0.02 -0.04 7.03 6.98 1xsfA13 ASN 1 HD22 -0.00 0.01 0.01 -0.04 7.74 7.71 1xsfA13 VAL 2 H -0.00 0.04 0.04 -0.55 8.24 7.76 1xsfA13 VAL 2 HA -0.01 -0.06 0.37 -0.75 4.13 3.68 1xsfA13 VAL 2 HB -0.01 0.21 -0.08 -0.04 2.12 2.20 1xsfA13 VAL 2 HG13 -0.01 -0.01 -0.05 -0.04 0.97 0.86 1xsfA13 VAL 2 HG23 -0.01 -0.02 -0.03 -0.04 0.95 0.86 1xsfA13 VAL 3 H -0.01 0.02 0.04 -0.55 8.24 7.74 1xsfA13 VAL 3 HA -0.01 0.10 0.30 -0.75 4.13 3.76 1xsfA13 VAL 3 HB -0.01 -0.05 0.11 -0.04 2.12 2.13 1xsfA13 VAL 3 HG13 -0.01 -0.00 -0.21 -0.04 0.97 0.71 1xsfA13 VAL 3 HG23 -0.01 -0.01 0.01 -0.04 0.95 0.90 1xsfA13 VAL 4 H -0.01 0.22 0.24 -0.55 8.24 8.15 1xsfA13 VAL 4 HA -0.03 0.14 0.83 -0.75 4.13 4.32 1xsfA13 VAL 4 HB -0.01 -0.02 0.04 -0.04 2.12 2.09 1xsfA13 VAL 4 HG13 -0.01 0.01 -0.02 -0.04 0.97 0.90 1xsfA13 VAL 4 HG23 -0.01 0.06 -0.01 -0.04 0.95 0.94 1xsfA13 THR 5 H -0.05 0.13 0.08 -0.55 8.28 7.89 1xsfA13 THR 5 HA -0.01 0.19 0.54 -0.75 4.39 4.35 1xsfA13 THR 5 HB -0.06 0.00 0.00 -0.04 4.32 4.23 1xsfA13 THR 5 HG23 -0.21 -0.02 0.10 -0.04 1.22 1.05 1xsfA13 PRO 6 HA 0.03 0.08 0.71 -0.51 4.44 4.76 1xsfA13 PRO 6 HB2 0.02 0.03 0.00 -0.04 2.28 2.29 1xsfA13 PRO 6 HB3 0.01 0.03 0.12 -0.04 2.02 2.14 1xsfA13 PRO 6 HG2 0.01 0.03 0.07 -0.04 2.03 2.10 1xsfA13 PRO 6 HG3 0.01 0.10 0.08 -0.04 2.03 2.17 1xsfA13 PRO 6 HD2 0.01 0.07 0.23 -0.04 3.68 3.95 1xsfA13 PRO 6 HD3 0.00 0.44 0.46 -0.04 3.65 4.50 1xsfA13 ALA 7 H 0.03 0.16 0.17 -0.55 8.40 8.21 1xsfA13 ALA 7 HA 0.02 -0.01 0.36 -0.75 4.34 3.96 1xsfA13 ALA 7 HB3 0.02 0.06 0.07 -0.04 1.41 1.52 1xsfA13 HIS 8 H 0.12 0.07 -0.73 -0.55 8.41 7.32 1xsfA13 HIS 8 HA -0.00 0.18 0.63 -0.75 4.63 4.68 1xsfA13 HIS 8 HB2 -0.00 0.05 -0.08 -0.04 3.26 3.19 1xsfA13 HIS 8 HB3 -0.00 0.00 -0.03 -0.04 3.20 3.13 1xsfA13 HIS 8 HD2 -0.00 0.03 0.03 -0.04 6.97 6.99 1xsfA13 HIS 8 HE1 0.00 -0.02 -0.00 -0.04 7.75 7.69 1xsfA13 GLU 9 H 0.02 -0.13 -0.38 -0.55 8.60 7.57 1xsfA13 GLU 9 HA -0.05 0.07 0.26 -0.75 4.29 3.82 1xsfA13 GLU 9 HB2 -0.01 0.03 -0.03 -0.04 2.09 2.03 1xsfA13 GLU 9 HB3 0.01 0.01 0.06 -0.04 1.99 2.03 1xsfA13 GLU 9 HG2 0.00 -0.11 0.03 -0.04 2.34 2.22 1xsfA13 GLU 9 HG3 -0.01 -0.04 -0.11 -0.04 2.34 2.13 1xsfA13 ALA 10 H -0.06 0.16 0.05 -0.55 8.40 8.00 1xsfA13 ALA 10 HA -0.06 0.20 0.84 -0.75 4.34 4.57 1xsfA13 ALA 10 HB3 -0.07 0.03 0.12 -0.04 1.41 1.45 1xsfA13 VAL 11 H -0.03 0.33 -0.41 -0.55 8.24 7.58 1xsfA13 VAL 11 HA -0.01 0.07 0.33 -0.75 4.13 3.76 1xsfA13 VAL 11 HB -0.01 -0.03 0.00 -0.04 2.12 2.04 1xsfA13 VAL 11 HG13 -0.01 0.01 -0.07 -0.04 0.97 0.86 1xsfA13 VAL 11 HG23 -0.01 0.01 -0.09 -0.04 0.95 0.82 1xsfA13 VAL 12 H -0.02 -0.01 -0.45 -0.55 8.24 7.21 1xsfA13 VAL 12 HA -0.02 -0.02 0.26 -0.75 4.13 3.59 1xsfA13 VAL 12 HB -0.01 0.15 -0.21 -0.04 2.12 2.01 1xsfA13 VAL 12 HG13 -0.01 -0.02 -0.10 -0.04 0.97 0.80 1xsfA13 VAL 12 HG23 -0.02 -0.01 -0.08 -0.04 0.95 0.80 1xsfA13 ARG 13 H -0.01 0.08 -0.02 -0.55 8.46 7.96 1xsfA13 ARG 13 HA -0.01 0.14 0.78 -0.75 4.34 4.50 1xsfA13 ARG 13 HB2 -0.00 0.07 0.03 -0.04 1.90 1.96 1xsfA13 ARG 13 HB3 -0.01 -0.04 -0.00 -0.04 1.80 1.72 1xsfA13 ARG 13 HG2 -0.01 -0.08 0.11 -0.04 1.67 1.65 1xsfA13 ARG 13 HG3 -0.01 0.06 0.02 -0.04 1.67 1.71 1xsfA13 ARG 13 HD2 -0.00 0.01 -0.00 -0.04 3.22 3.18 1xsfA13 ARG 13 HD3 -0.00 0.02 -0.01 -0.04 3.22 3.19 1xsfA13 VAL 14 H -0.00 0.16 0.17 -0.55 8.24 8.02 1xsfA13 VAL 14 HA -0.00 0.10 0.43 -0.75 4.13 3.90 1xsfA13 VAL 14 HB -0.00 0.00 0.01 -0.04 2.12 2.09 1xsfA13 VAL 14 HG13 -0.00 -0.02 0.04 -0.04 0.97 0.94 1xsfA13 VAL 14 HG23 -0.00 0.04 0.04 -0.04 0.95 0.98 1xsfA13 GLY 15 H -0.00 0.08 0.01 -0.55 8.43 7.97 1xsfA13 GLY 15 HA2 -0.00 -0.06 0.37 -0.51 4.01 3.81 1xsfA13 GLY 15 HA3 -0.00 0.22 0.58 -0.51 4.01 4.29 1xsfA13 THR 16 H -0.00 0.11 0.15 -0.55 8.28 7.99 1xsfA13 THR 16 HA -0.00 0.12 0.44 -0.75 4.39 4.20 1xsfA13 THR 16 HB -0.00 -0.01 0.07 -0.04 4.32 4.34 1xsfA13 THR 16 HG23 -0.00 0.01 -0.04 -0.04 1.22 1.15 1xsfA13 LYS 17 H -0.00 -0.08 -0.14 -0.55 8.42 7.65 1xsfA13 LYS 17 HA -0.00 0.01 0.33 -0.75 4.32 3.90 1xsfA13 LYS 17 HB2 -0.00 0.13 -0.22 -0.04 1.87 1.74 1xsfA13 LYS 17 HB3 -0.00 0.03 0.06 -0.04 1.79 1.84 1xsfA13 LYS 17 HG2 -0.00 -0.14 -0.24 -0.04 1.46 1.03 1xsfA13 LYS 17 HG3 -0.00 0.04 -0.05 -0.04 1.46 1.40 1xsfA13 LYS 17 HD2 -0.00 0.04 0.01 -0.04 1.69 1.70 1xsfA13 LYS 17 HD3 -0.00 -0.04 0.06 -0.04 1.68 1.65 1xsfA13 LYS 17 HE2 -0.00 -0.00 0.02 -0.04 2.99 2.96 1xsfA13 LYS 17 HE3 -0.00 -0.05 0.03 -0.04 2.99 2.92 1xsfA13 PRO 18 HA -0.00 0.05 0.48 -0.51 4.44 4.46 1xsfA13 PRO 18 HB2 0.00 0.02 -0.02 -0.04 2.28 2.24 1xsfA13 PRO 18 HB3 0.00 0.11 0.10 -0.04 2.02 2.20 1xsfA13 PRO 18 HG2 0.00 0.03 0.04 -0.04 2.03 2.06 1xsfA13 PRO 18 HG3 0.00 0.02 -0.03 -0.04 2.03 1.98 1xsfA13 PRO 18 HD2 0.00 0.11 0.14 -0.04 3.68 3.90 1xsfA13 PRO 18 HD3 0.00 -0.04 0.04 -0.04 3.65 3.60 1xsfA13 GLY 19 H 0.00 0.55 0.18 -0.55 8.43 8.61 1xsfA13 GLY 19 HA2 0.00 0.01 0.36 -0.51 4.01 3.87 1xsfA13 GLY 19 HA3 -0.00 0.21 0.66 -0.51 4.01 4.37 1xsfA13 THR 20 H -0.00 0.30 -0.04 -0.55 8.28 7.99 1xsfA13 THR 20 HA -0.00 0.11 0.63 -0.75 4.39 4.37 1xsfA13 THR 20 HB -0.00 0.04 0.08 -0.04 4.32 4.39 1xsfA13 THR 20 HG23 -0.00 -0.01 0.01 -0.04 1.22 1.18 1xsfA13 GLU 21 H -0.00 0.03 -0.04 -0.55 8.60 8.05 1xsfA13 GLU 21 HA -0.00 0.18 0.81 -0.75 4.29 4.53 1xsfA13 GLU 21 HB2 -0.00 -0.01 0.01 -0.04 2.09 2.04 1xsfA13 GLU 21 HB3 -0.01 0.03 -0.02 -0.04 1.99 1.96 1xsfA13 GLU 21 HG2 -0.01 0.05 -0.07 -0.04 2.34 2.28 1xsfA13 GLU 21 HG3 -0.00 -0.07 -0.36 -0.04 2.34 1.87 1xsfA13 VAL 22 H -0.00 0.12 0.06 -0.55 8.24 7.87 1xsfA13 VAL 22 HA 0.01 0.15 0.52 -0.75 4.13 4.05 1xsfA13 VAL 22 HB -0.00 -0.10 0.09 -0.04 2.12 2.07 1xsfA13 VAL 22 HG13 0.01 0.05 -0.10 -0.04 0.97 0.89 1xsfA13 VAL 22 HG23 0.02 0.01 -0.04 -0.04 0.95 0.90 1xsfA13 PRO 23 HA 0.01 0.06 0.37 -0.51 4.44 4.37 1xsfA13 PRO 23 HB2 0.01 0.01 -0.00 -0.04 2.28 2.26 1xsfA13 PRO 23 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xsfA13 PRO 23 HG2 0.01 0.04 0.06 -0.04 2.03 2.10 1xsfA13 PRO 23 HG3 0.01 0.03 0.09 -0.04 2.03 2.11 1xsfA13 PRO 23 HD2 0.01 0.07 0.18 -0.04 3.68 3.91 1xsfA13 PRO 23 HD3 0.01 0.22 0.31 -0.04 3.65 4.15 1xsfA13 PRO 24 HA 0.01 -0.01 0.36 -0.51 4.44 4.29 1xsfA13 PRO 24 HB2 0.02 0.03 -0.13 -0.04 2.28 2.16 1xsfA13 PRO 24 HB3 0.01 0.03 0.09 -0.04 2.02 2.11 1xsfA13 PRO 24 HG2 0.01 0.01 0.07 -0.04 2.03 2.08 1xsfA13 PRO 24 HG3 0.01 0.05 0.06 -0.04 2.03 2.11 1xsfA13 PRO 24 HD2 0.01 0.06 0.22 -0.04 3.68 3.93 1xsfA13 PRO 24 HD3 0.00 0.17 0.16 -0.04 3.65 3.94 1xsfA13 VAL 25 H 0.04 0.11 0.16 -0.55 8.24 8.00 1xsfA13 VAL 25 HA 0.07 0.20 0.79 -0.75 4.13 4.43 1xsfA13 VAL 25 HB 0.07 0.16 0.05 -0.04 2.12 2.36 1xsfA13 VAL 25 HG13 0.11 -0.01 0.05 -0.04 0.97 1.08 1xsfA13 VAL 25 HG23 0.20 -0.09 -0.06 -0.04 0.95 0.97 1xsfA13 ILE 26 H 0.08 0.25 0.18 -0.55 8.25 8.21 1xsfA13 ILE 26 HA 0.05 0.21 0.66 -0.75 4.18 4.35 1xsfA13 ILE 26 HB 0.05 -0.00 0.11 -0.04 1.89 2.01 1xsfA13 ILE 26 HG12 0.04 0.03 0.02 -0.04 1.49 1.54 1xsfA13 ILE 26 HG13 0.03 0.05 0.02 -0.04 1.21 1.27 1xsfA13 ILE 26 HG23 0.02 0.02 -0.00 -0.04 0.93 0.93 1xsfA13 ILE 26 HD13 0.03 0.02 -0.12 -0.04 0.88 0.76 1xsfA13 ASP 27 H 0.15 0.12 0.02 -0.55 8.40 8.14 1xsfA13 ASP 27 HA 0.03 0.25 0.54 -0.75 4.63 4.70 1xsfA13 ASP 27 HB2 0.33 0.02 0.04 -0.04 2.71 3.05 1xsfA13 ASP 27 HB3 0.15 0.02 0.10 -0.04 2.70 2.93 1xsfA13 GLY 28 H 0.19 0.16 -0.81 -0.55 8.43 7.42 1xsfA13 GLY 28 HA2 0.59 0.05 0.33 -0.51 4.01 4.46 1xsfA13 GLY 28 HA3 0.26 0.14 0.20 -0.51 4.01 4.10 1xsfA13 SER 29 H 0.09 0.22 -0.76 -0.55 8.46 7.46 1xsfA13 SER 29 HA 0.09 0.11 0.62 -0.75 4.49 4.56 1xsfA13 SER 29 HB2 -0.03 0.09 0.08 -0.04 3.95 4.05 1xsfA13 SER 29 HB3 -0.01 0.06 0.04 -0.04 3.93 3.99 1xsfA13 ILE 30 H -0.09 0.17 -0.17 -0.55 8.25 7.61 1xsfA13 ILE 30 HA -0.26 0.27 0.50 -0.75 4.18 3.93 1xsfA13 ILE 30 HB -0.73 -0.05 -0.06 -0.04 1.89 1.01 1xsfA13 ILE 30 HG12 -0.28 0.06 0.05 -0.04 1.49 1.28 1xsfA13 ILE 30 HG13 -0.20 -0.06 0.23 -0.04 1.21 1.14 1xsfA13 ILE 30 HG23 -1.10 0.06 -0.46 -0.04 0.93 -0.61 1xsfA13 ILE 30 HD13 -0.45 0.09 -0.01 -0.04 0.88 0.47 1xsfA13 TRP 31 H 0.04 0.39 -0.16 -0.55 7.97 7.70 1xsfA13 TRP 31 HA -0.04 0.09 0.31 -0.75 4.62 4.23 1xsfA13 TRP 31 HB2 0.18 -0.06 0.08 -0.04 3.23 3.40 1xsfA13 TRP 31 HB3 0.16 -0.04 -0.04 -0.04 3.23 3.27 1xsfA13 TRP 31 HD1 0.07 -0.17 -0.51 -0.04 7.22 6.57 1xsfA13 TRP 31 HE1 -0.13 0.01 -0.12 -0.04 10.20 9.91 1xsfA13 TRP 31 HE3 -0.43 -0.02 -0.02 -0.04 7.59 7.08 1xsfA13 TRP 31 HZ2 -0.98 0.04 -0.17 -0.04 7.44 6.28 1xsfA13 TRP 31 HZ3 -3.06 0.03 -0.06 -0.04 7.13 3.99 1xsfA13 TRP 31 HH2 -2.22 -0.05 -0.02 -0.04 7.19 4.86 1xsfA13 ASP 32 H 0.30 0.43 -0.42 -0.55 8.40 8.17 1xsfA13 ASP 32 HA 0.34 -0.02 0.50 -0.75 4.63 4.70 1xsfA13 ASP 32 HB2 0.51 -0.03 0.11 -0.04 2.71 3.25 1xsfA13 ASP 32 HB3 0.23 0.12 0.17 -0.04 2.70 3.17 1xsfA13 ALA 33 H 0.05 0.44 -0.38 -0.55 8.40 7.97 1xsfA13 ALA 33 HA 0.02 0.06 0.51 -0.75 4.34 4.17 1xsfA13 ALA 33 HB3 -0.06 0.05 0.11 -0.04 1.41 1.47 1xsfA13 ILE 34 H -0.01 0.50 -0.31 -0.55 8.25 7.87 1xsfA13 ILE 34 HA 0.02 0.05 0.51 -0.75 4.18 4.00 1xsfA13 ILE 34 HB 0.06 0.11 0.10 -0.04 1.89 2.12 1xsfA13 ILE 34 HG12 -0.01 -0.14 -0.40 -0.04 1.49 0.90 1xsfA13 ILE 34 HG13 -0.14 0.39 0.00 -0.04 1.21 1.42 1xsfA13 ILE 34 HG23 0.16 -0.03 -0.16 -0.04 0.93 0.86 1xsfA13 ILE 34 HD13 -0.34 -0.04 -0.12 -0.04 0.88 0.34 1xsfA13 ALA 35 H -0.06 0.49 -0.25 -0.55 8.40 8.03 1xsfA13 ALA 35 HA -0.22 0.33 0.51 -0.75 4.34 4.21 1xsfA13 ALA 35 HB3 -0.69 -0.02 -0.01 -0.04 1.41 0.65 1xsfA13 GLY 36 H -0.02 0.56 -0.44 -0.55 8.43 7.98 1xsfA13 GLY 36 HA2 0.01 -0.05 0.26 -0.51 4.01 3.72 1xsfA13 GLY 36 HA3 0.02 0.12 0.23 -0.51 4.01 3.88 1xsfA13 CYS 37 H -0.01 0.16 -0.98 -0.55 8.50 7.13 1xsfA13 CYS 37 HA 0.01 0.16 0.69 -0.75 4.58 4.68 1xsfA13 CYS 37 HB2 0.01 0.13 0.07 -0.04 2.97 3.13 1xsfA13 CYS 37 HB3 0.03 0.09 0.30 -0.04 2.97 3.35 1xsfA13 GLU 38 H 0.03 0.52 0.17 -0.55 8.60 8.77 1xsfA13 GLU 38 HA 0.03 0.18 0.60 -0.75 4.29 4.34 1xsfA13 GLU 38 HB2 0.09 0.05 0.09 -0.04 2.09 2.28 1xsfA13 GLU 38 HB3 0.06 -0.01 -0.03 -0.04 1.99 1.97 1xsfA13 GLU 38 HG2 0.05 0.04 0.01 -0.04 2.34 2.39 1xsfA13 GLU 38 HG3 0.08 -0.08 -0.04 -0.04 2.34 2.27 1xsfA13 ALA 39 H -0.02 0.22 0.07 -0.55 8.40 8.12 1xsfA13 ALA 39 HA -0.01 0.12 0.56 -0.75 4.34 4.25 1xsfA13 ALA 39 HB3 -0.10 0.05 0.21 -0.04 1.41 1.53 1xsfA13 GLY 40 H -0.01 0.12 -0.56 -0.55 8.43 7.43 1xsfA13 GLY 40 HA2 0.01 0.18 0.14 -0.51 4.01 3.83 1xsfA13 GLY 40 HA3 0.01 0.07 0.37 -0.51 4.01 3.96 1xsfA13 GLY 41 H -0.03 0.45 -0.29 -0.55 8.43 8.01 1xsfA13 GLY 41 HA2 0.00 -0.09 -0.07 -0.51 4.01 3.34 1xsfA13 GLY 41 HA3 0.08 0.15 0.53 -0.51 4.01 4.26 1xsfA13 ASN 42 H -0.09 0.13 -0.16 -0.55 8.53 7.86 1xsfA13 ASN 42 HA 0.20 0.13 0.77 -0.75 4.76 5.11 1xsfA13 ASN 42 HB2 0.06 0.22 -0.29 -0.04 2.88 2.82 1xsfA13 ASN 42 HB3 0.03 0.07 0.13 -0.04 2.79 2.98 1xsfA13 ASN 42 HD21 0.15 0.01 0.12 -0.04 7.03 7.27 1xsfA13 ASN 42 HD22 0.09 0.08 -0.08 -0.04 7.74 7.79 1xsfA13 TRP 43 H 0.53 0.30 0.11 -0.55 7.97 8.36 1xsfA13 TRP 43 HA 0.06 -0.00 0.53 -0.75 4.62 4.45 1xsfA13 TRP 43 HB2 0.04 0.08 0.06 -0.04 3.23 3.36 1xsfA13 TRP 43 HB3 0.04 0.13 0.04 -0.04 3.23 3.40 1xsfA13 TRP 43 HD1 0.05 0.06 -0.08 -0.04 7.22 7.21 1xsfA13 TRP 43 HE1 0.06 0.11 -0.08 -0.04 10.20 10.25 1xsfA13 TRP 43 HE3 0.08 0.12 -0.14 -0.04 7.59 7.61 1xsfA13 TRP 43 HZ2 0.10 0.06 -0.06 -0.04 7.44 7.50 1xsfA13 TRP 43 HZ3 0.06 0.00 -0.02 -0.04 7.13 7.13 1xsfA13 TRP 43 HH2 0.14 -0.00 -0.16 -0.04 7.19 7.13 1xsfA13 ALA 44 H 0.19 0.01 -0.22 -0.55 8.40 7.84 1xsfA13 ALA 44 HA 0.10 0.30 0.85 -0.75 4.34 4.83 1xsfA13 ALA 44 HB3 0.08 0.02 0.07 -0.04 1.41 1.54 1xsfA13 ILE 45 H 0.07 0.07 -0.44 -0.55 8.25 7.41 1xsfA13 ILE 45 HA 0.03 0.16 0.59 -0.75 4.18 4.21 1xsfA13 ILE 45 HB 0.03 0.03 0.10 -0.04 1.89 2.01 1xsfA13 ILE 45 HG12 0.00 -0.11 -0.04 -0.04 1.49 1.30 1xsfA13 ILE 45 HG13 0.02 0.03 0.03 -0.04 1.21 1.25 1xsfA13 ILE 45 HG23 0.00 -0.04 -0.03 -0.04 0.93 0.82 1xsfA13 ILE 45 HD13 0.00 0.05 0.01 -0.04 0.88 0.90 1xsfA13 ASN 46 H 0.00 0.26 0.01 -0.55 8.53 8.26 1xsfA13 ASN 46 HA -0.04 -0.01 0.62 -0.75 4.76 4.58 1xsfA13 ASN 46 HB2 0.04 0.10 -0.31 -0.04 2.88 2.66 1xsfA13 ASN 46 HB3 0.00 0.09 0.08 -0.04 2.79 2.92 1xsfA13 ASN 46 HD21 0.15 0.04 -0.07 -0.04 7.03 7.11 1xsfA13 ASN 46 HD22 0.08 -0.02 -0.06 -0.04 7.74 7.71 1xsfA13 THR 47 H -0.06 0.17 0.06 -0.55 8.28 7.90 1xsfA13 THR 47 HA -0.04 0.18 0.54 -0.75 4.39 4.32 1xsfA13 THR 47 HB -0.06 0.07 0.03 -0.04 4.32 4.31 1xsfA13 THR 47 HG23 -0.04 0.02 -0.01 -0.04 1.22 1.16 1xsfA13 GLY 48 H -0.13 0.00 -0.10 -0.55 8.43 7.66 1xsfA13 GLY 48 HA2 -0.13 0.01 0.23 -0.51 4.01 3.62 1xsfA13 GLY 48 HA3 -0.07 0.28 0.69 -0.51 4.01 4.40 1xsfA13 ASN 49 H -0.15 0.02 0.02 -0.55 8.53 7.87 1xsfA13 ASN 49 HA -0.10 0.27 0.43 -0.75 4.76 4.60 1xsfA13 ASN 49 HB2 -0.18 0.08 0.11 -0.04 2.88 2.84 1xsfA13 ASN 49 HB3 -0.14 0.03 -0.03 -0.04 2.79 2.61 1xsfA13 ASN 49 HD21 -0.55 0.07 0.02 -0.04 7.03 6.52 1xsfA13 ASN 49 HD22 -1.11 0.01 -0.10 -0.04 7.74 6.49 1xsfA13 GLY 50 H -0.20 0.08 -0.52 -0.55 8.43 7.24 1xsfA13 GLY 50 HA2 -0.12 0.05 0.29 -0.51 4.01 3.73 1xsfA13 GLY 50 HA3 0.07 0.21 0.75 -0.51 4.01 4.53 1xsfA13 TYR 51 H -0.04 0.04 -0.40 -0.55 8.29 7.34 1xsfA13 TYR 51 HA -0.15 0.11 0.75 -0.75 4.56 4.53 1xsfA13 TYR 51 HB2 -0.08 0.03 -0.22 -0.04 3.06 2.75 1xsfA13 TYR 51 HB3 -0.00 0.04 -0.47 -0.04 2.98 2.50 1xsfA13 TYR 51 HD2 -0.03 -0.07 -0.52 -0.04 7.15 6.49 1xsfA13 TYR 51 HE2 -0.02 0.07 -0.00 -0.04 6.85 6.85 1xsfA13 TYR 52 H 0.12 0.51 0.12 -0.55 8.29 8.48 1xsfA13 TYR 52 HA -0.07 0.16 0.93 -0.75 4.56 4.83 1xsfA13 TYR 52 HB2 -0.40 0.04 0.08 -0.04 3.06 2.74 1xsfA13 TYR 52 HB3 -0.23 -0.03 0.11 -0.04 2.98 2.79 1xsfA13 TYR 52 HD2 -0.25 0.12 -0.05 -0.04 7.15 6.93 1xsfA13 TYR 52 HE2 -0.15 0.03 -0.01 -0.04 6.85 6.68 1xsfA13 GLY 53 H 0.08 0.22 0.16 -0.55 8.43 8.34 1xsfA13 GLY 53 HA2 0.01 0.04 0.22 -0.51 4.01 3.78 1xsfA13 GLY 53 HA3 0.03 0.07 0.34 -0.51 4.01 3.95 1xsfA13 GLY 54 H -0.12 0.60 0.31 -0.55 8.43 8.68 1xsfA13 GLY 54 HA2 -1.07 -0.04 0.22 -0.51 4.01 2.61 1xsfA13 GLY 54 HA3 -0.24 0.10 0.54 -0.51 4.01 3.89 1xsfA13 VAL 55 H -0.04 0.22 0.20 -0.55 8.24 8.07 1xsfA13 VAL 55 HA -0.00 0.14 0.44 -0.75 4.13 3.95 1xsfA13 VAL 55 HB 0.31 0.01 0.04 -0.04 2.12 2.43 1xsfA13 VAL 55 HG13 -0.02 0.01 -0.05 -0.04 0.97 0.87 1xsfA13 VAL 55 HG23 0.47 0.00 -0.06 -0.04 0.95 1.33 1xsfA13 GLN 56 H 0.15 0.27 -0.62 -0.55 8.47 7.72 1xsfA13 GLN 56 HA 0.17 0.69 0.33 -0.75 4.36 4.79 1xsfA13 GLN 56 HB2 0.10 -0.00 -0.36 -0.04 2.15 1.85 1xsfA13 GLN 56 HB3 0.25 0.07 -0.26 -0.04 2.02 2.04 1xsfA13 GLN 56 HG2 0.10 -0.02 -0.12 -0.04 2.40 2.32 1xsfA13 GLN 56 HG3 0.17 -0.05 -0.03 -0.04 2.39 2.44 1xsfA13 GLN 56 HE21 -0.00 -0.12 -0.29 -0.04 6.97 6.52 1xsfA13 GLN 56 HE22 0.03 -0.04 -0.21 -0.04 7.69 7.42 1xsfA13 PHE 57 H 0.42 0.09 -0.02 -0.55 8.34 8.28 1xsfA13 PHE 57 HA 0.09 0.29 0.86 -0.75 4.62 5.11 1xsfA13 PHE 57 HB2 -0.15 -0.17 0.15 -0.04 3.15 2.94 1xsfA13 PHE 57 HB3 -0.02 0.18 -0.09 -0.04 3.06 3.09 1xsfA13 PHE 57 HD2 0.17 -0.06 -0.22 -0.04 7.28 7.13 1xsfA13 PHE 57 HE2 0.24 0.03 -0.19 -0.04 7.38 7.42 1xsfA13 PHE 57 HZ 0.14 -0.04 -0.20 -0.04 7.32 7.18 1xsfA13 ASP 58 H -0.27 0.14 0.15 -0.55 8.40 7.88 1xsfA13 ASP 58 HA -0.44 0.14 0.33 -0.75 4.63 3.90 1xsfA13 ASP 58 HB2 -0.54 0.03 0.13 -0.04 2.71 2.29 1xsfA13 ASP 58 HB3 -2.46 0.13 0.07 -0.04 2.70 0.40 1xsfA13 GLN 59 H -0.00 0.73 0.39 -0.55 8.47 9.04 1xsfA13 GLN 59 HA 0.05 0.06 0.50 -0.75 4.36 4.23 1xsfA13 GLN 59 HB2 0.35 0.08 0.22 -0.04 2.15 2.75 1xsfA13 GLN 59 HB3 0.09 -0.02 0.24 -0.04 2.02 2.28 1xsfA13 GLN 59 HG2 0.09 0.04 0.03 -0.04 2.40 2.52 1xsfA13 GLN 59 HG3 0.08 -0.05 -0.19 -0.04 2.39 2.19 1xsfA13 GLN 59 HE21 -0.01 0.20 0.11 -0.04 6.97 7.24 1xsfA13 GLN 59 HE22 0.06 -0.03 0.04 -0.04 7.69 7.71 1xsfA13 GLY 60 H -0.04 0.10 -0.12 -0.55 8.43 7.83 1xsfA13 GLY 60 HA2 0.04 0.14 0.26 -0.51 4.01 3.95 1xsfA13 GLY 60 HA3 0.00 0.10 0.30 -0.51 4.01 3.90 1xsfA13 THR 61 H -0.02 0.05 -0.13 -0.55 8.28 7.64 1xsfA13 THR 61 HA 0.05 0.14 0.45 -0.75 4.39 4.27 1xsfA13 THR 61 HB 0.21 -0.01 0.06 -0.04 4.32 4.54 1xsfA13 THR 61 HG23 0.12 0.03 -0.07 -0.04 1.22 1.25 1xsfA13 TRP 62 H 0.11 0.45 -0.25 -0.55 7.97 7.73 1xsfA13 TRP 62 HA -0.04 0.03 0.35 -0.75 4.62 4.20 1xsfA13 TRP 62 HB2 -0.70 0.05 0.01 -0.04 3.23 2.55 1xsfA13 TRP 62 HB3 -0.24 0.14 0.17 -0.04 3.23 3.26 1xsfA13 TRP 62 HD1 -0.14 0.09 -0.27 -0.04 7.22 6.85 1xsfA13 TRP 62 HE1 -0.09 0.46 -0.50 -0.04 10.20 10.02 1xsfA13 TRP 62 HE3 -0.92 0.00 -0.05 -0.04 7.59 6.58 1xsfA13 TRP 62 HZ2 -0.02 0.18 -0.20 -0.04 7.44 7.36 1xsfA13 TRP 62 HZ3 0.03 -0.03 0.05 -0.04 7.13 7.14 1xsfA13 TRP 62 HH2 -0.06 -0.03 -0.21 -0.04 7.19 6.85 1xsfA13 GLU 63 H 0.19 0.66 -0.16 -0.55 8.60 8.74 1xsfA13 GLU 63 HA 0.06 -0.15 0.43 -0.75 4.29 3.87 1xsfA13 GLU 63 HB2 0.14 0.02 0.15 -0.04 2.09 2.35 1xsfA13 GLU 63 HB3 0.07 0.11 0.21 -0.04 1.99 2.34 1xsfA13 GLU 63 HG2 0.03 0.05 -0.18 -0.04 2.34 2.20 1xsfA13 GLU 63 HG3 0.05 -0.07 0.06 -0.04 2.34 2.34 1xsfA13 ALA 64 H 0.04 0.40 -0.25 -0.55 8.40 8.05 1xsfA13 ALA 64 HA -0.00 0.05 0.39 -0.75 4.34 4.02 1xsfA13 ALA 64 HB3 0.01 0.01 0.12 -0.04 1.41 1.51 1xsfA13 ASN 65 H -0.01 0.52 -0.12 -0.55 8.53 8.37 1xsfA13 ASN 65 HA -0.04 0.10 0.56 -0.75 4.76 4.63 1xsfA13 ASN 65 HB2 -0.09 -0.02 0.07 -0.04 2.88 2.79 1xsfA13 ASN 65 HB3 -0.07 -0.02 0.17 -0.04 2.79 2.83 1xsfA13 ASN 65 HD21 -0.01 0.07 -0.18 -0.04 7.03 6.87 1xsfA13 ASN 65 HD22 0.01 -0.06 -0.09 -0.04 7.74 7.56 1xsfA13 GLY 66 H -0.11 0.11 -0.66 -0.55 8.43 7.22 1xsfA13 GLY 66 HA2 -0.09 0.07 0.29 -0.51 4.01 3.78 1xsfA13 GLY 66 HA3 -0.08 0.15 0.59 -0.51 4.01 4.16 1xsfA13 GLY 67 H -0.44 0.53 0.16 -0.55 8.43 8.13 1xsfA13 GLY 67 HA2 -0.40 0.12 0.33 -0.51 4.01 3.55 1xsfA13 GLY 67 HA3 -2.36 0.02 0.20 -0.51 4.01 1.35 1xsfA13 LEU 68 H -0.06 0.13 -0.29 -0.55 8.37 7.61 1xsfA13 LEU 68 HA 0.32 0.09 -0.66 -0.75 4.35 3.34 1xsfA13 LEU 68 HB2 0.03 0.04 -0.04 -0.04 1.64 1.63 1xsfA13 LEU 68 HB3 0.07 0.05 -0.06 -0.04 1.64 1.66 1xsfA13 LEU 68 HG 0.22 -0.04 0.07 -0.04 1.64 1.84 1xsfA13 LEU 68 HD13 0.14 -0.00 0.02 -0.04 0.93 1.04 1xsfA13 LEU 68 HD23 0.06 0.02 0.03 -0.04 0.89 0.96 1xsfA13 ARG 69 H -0.09 0.20 -0.55 -0.55 8.46 7.47 1xsfA13 ARG 69 HA -0.09 0.09 0.41 -0.75 4.34 3.99 1xsfA13 ARG 69 HB2 -0.28 0.01 0.01 -0.04 1.90 1.59 1xsfA13 ARG 69 HB3 -0.19 -0.02 0.03 -0.04 1.80 1.58 1xsfA13 ARG 69 HG2 -0.40 0.34 0.06 -0.04 1.67 1.63 1xsfA13 ARG 69 HG3 -1.27 -0.01 -0.19 -0.04 1.67 0.16 1xsfA13 ARG 69 HD2 -0.74 -0.01 -0.01 -0.04 3.22 2.42 1xsfA13 ARG 69 HD3 -0.46 -0.05 -0.04 -0.04 3.22 2.63 1xsfA13 TYR 70 H -0.01 0.27 -0.39 -0.55 8.29 7.61 1xsfA13 TYR 70 HA 0.02 0.07 0.54 -0.75 4.56 4.42 1xsfA13 TYR 70 HB2 0.08 0.32 0.16 -0.04 3.06 3.57 1xsfA13 TYR 70 HB3 0.09 -0.20 0.06 -0.04 2.98 2.89 1xsfA13 TYR 70 HD2 -0.21 -0.05 0.11 -0.04 7.15 6.96 1xsfA13 TYR 70 HE2 -0.17 0.07 -0.08 -0.04 6.85 6.63 1xsfA13 ALA 71 H 0.30 0.27 -0.25 -0.55 8.40 8.17 1xsfA13 ALA 71 HA 0.12 0.16 0.31 -0.75 4.34 4.17 1xsfA13 ALA 71 HB3 0.15 0.05 -0.07 -0.04 1.41 1.50 1xsfA13 PRO 72 HA 0.20 -0.05 0.33 -0.51 4.44 4.42 1xsfA13 PRO 72 HB2 -0.01 0.01 -0.02 -0.04 2.28 2.22 1xsfA13 PRO 72 HB3 0.04 0.01 0.13 -0.04 2.02 2.17 1xsfA13 PRO 72 HG2 0.02 0.04 0.05 -0.04 2.03 2.10 1xsfA13 PRO 72 HG3 0.04 0.08 0.08 -0.04 2.03 2.19 1xsfA13 PRO 72 HD2 0.03 0.09 0.15 -0.04 3.68 3.91 1xsfA13 PRO 72 HD3 0.06 0.36 0.18 -0.04 3.65 4.21 1xsfA13 ARG 73 H -0.12 0.14 -1.04 -0.55 8.46 6.88 1xsfA13 ARG 73 HA -1.34 0.12 0.61 -0.75 4.34 2.97 1xsfA13 ARG 73 HB2 -0.91 -0.06 0.00 -0.04 1.90 0.90 1xsfA13 ARG 73 HB3 -0.40 0.13 -0.20 -0.04 1.80 1.29 1xsfA13 ARG 73 HG2 -0.17 0.02 -0.04 -0.04 1.67 1.43 1xsfA13 ARG 73 HG3 -0.23 -0.24 -0.17 -0.04 1.67 0.99 1xsfA13 ARG 73 HD2 -0.05 0.04 -0.11 -0.04 3.22 3.07 1xsfA13 ARG 73 HD3 -0.04 0.07 -0.09 -0.04 3.22 3.12 1xsfA13 ALA 74 H -1.82 0.19 0.05 -0.55 8.40 6.27 1xsfA13 ALA 74 HA -1.53 0.10 0.30 -0.75 4.34 2.46 1xsfA13 ALA 74 HB3 -0.94 0.01 0.04 -0.04 1.41 0.48 1xsfA13 ASP 75 H -0.36 -0.03 -0.38 -0.55 8.40 7.08 1xsfA13 ASP 75 HA 0.03 0.52 0.57 -0.75 4.63 4.99 1xsfA13 ASP 75 HB2 0.05 0.03 0.07 -0.04 2.71 2.82 1xsfA13 ASP 75 HB3 0.06 -0.15 0.03 -0.04 2.70 2.60 1xsfA13 LEU 76 H -0.17 0.19 -0.48 -0.55 8.37 7.37 1xsfA13 LEU 76 HA 0.00 0.16 0.83 -0.75 4.35 4.60 1xsfA13 LEU 76 HB2 -0.04 -0.07 0.00 -0.04 1.64 1.49 1xsfA13 LEU 76 HB3 -0.05 0.05 0.05 -0.04 1.64 1.65 1xsfA13 LEU 76 HG 0.03 0.06 -0.08 -0.04 1.64 1.61 1xsfA13 LEU 76 HD13 0.01 0.00 0.06 -0.04 0.93 0.96 1xsfA13 LEU 76 HD23 0.01 -0.03 0.00 -0.04 0.89 0.84 1xsfA13 ALA 77 H -0.03 0.08 -0.15 -0.55 8.40 7.76 1xsfA13 ALA 77 HA 0.13 0.14 0.64 -0.75 4.34 4.49 1xsfA13 ALA 77 HB3 0.33 -0.02 -0.02 -0.04 1.41 1.66 1xsfA13 THR 78 H 0.07 0.07 0.14 -0.55 8.28 8.01 1xsfA13 THR 78 HA -0.02 0.31 0.77 -0.75 4.39 4.71 1xsfA13 THR 78 HB -0.18 -0.10 0.19 -0.04 4.32 4.20 1xsfA13 THR 78 HG23 -0.02 0.07 -0.05 -0.04 1.22 1.18 1xsfA13 ARG 79 H -0.54 0.23 0.14 -0.55 8.46 7.74 1xsfA13 ARG 79 HA -1.28 0.06 0.33 -0.75 4.34 2.69 1xsfA13 ARG 79 HB2 -0.49 -0.02 0.17 -0.04 1.90 1.51 1xsfA13 ARG 79 HB3 -0.51 0.04 -0.01 -0.04 1.80 1.27 1xsfA13 ARG 79 HG2 -3.57 -0.01 0.04 -0.04 1.67 -1.90 1xsfA13 ARG 79 HG3 -1.31 0.01 0.10 -0.04 1.67 0.43 1xsfA13 ARG 79 HD2 -0.38 0.04 0.03 -0.04 3.22 2.87 1xsfA13 ARG 79 HD3 -0.29 -0.00 0.00 -0.04 3.22 2.90 1xsfA13 GLU 80 H -0.18 0.12 -0.13 -0.55 8.60 7.86 1xsfA13 GLU 80 HA -0.06 0.07 0.27 -0.75 4.29 3.81 1xsfA13 GLU 80 HB2 -0.02 0.10 -0.00 -0.04 2.09 2.13 1xsfA13 GLU 80 HB3 -0.06 0.05 0.07 -0.04 1.99 2.01 1xsfA13 GLU 80 HG2 -0.07 -0.21 0.03 -0.04 2.34 2.04 1xsfA13 GLU 80 HG3 -0.00 0.09 -0.02 -0.04 2.34 2.37 1xsfA13 GLU 81 H -0.01 0.03 -0.26 -0.55 8.60 7.81 1xsfA13 GLU 81 HA -0.29 0.13 0.53 -0.75 4.29 3.90 1xsfA13 GLU 81 HB2 0.15 -0.01 0.15 -0.04 2.09 2.34 1xsfA13 GLU 81 HB3 0.15 0.05 -0.02 -0.04 1.99 2.12 1xsfA13 GLU 81 HG2 0.25 0.22 0.10 -0.04 2.34 2.87 1xsfA13 GLU 81 HG3 0.37 0.06 0.07 -0.04 2.34 2.79 1xsfA13 GLN 82 H 0.17 0.75 -0.06 -0.55 8.47 8.79 1xsfA13 GLN 82 HA 0.63 0.01 0.31 -0.75 4.36 4.55 1xsfA13 GLN 82 HB2 0.70 0.03 0.07 -0.04 2.15 2.90 1xsfA13 GLN 82 HB3 0.50 -0.13 0.01 -0.04 2.02 2.36 1xsfA13 GLN 82 HG2 0.37 -0.08 0.03 -0.04 2.40 2.68 1xsfA13 GLN 82 HG3 0.42 0.22 -0.22 -0.04 2.39 2.77 1xsfA13 GLN 82 HE21 0.38 0.41 -0.05 -0.04 6.97 7.67 1xsfA13 GLN 82 HE22 0.35 -0.09 -0.18 -0.04 7.69 7.73 1xsfA13 ILE 83 H 0.05 0.76 -0.12 -0.55 8.25 8.40 1xsfA13 ILE 83 HA -0.79 -0.02 0.36 -0.75 4.18 2.98 1xsfA13 ILE 83 HB -0.06 0.18 0.08 -0.04 1.89 2.05 1xsfA13 ILE 83 HG12 0.22 -0.09 -0.04 -0.04 1.49 1.54 1xsfA13 ILE 83 HG13 0.33 -0.02 -0.00 -0.04 1.21 1.48 1xsfA13 ILE 83 HG23 -0.07 -0.02 -0.20 -0.04 0.93 0.60 1xsfA13 ILE 83 HD13 0.22 -0.02 -0.11 -0.04 0.88 0.92 1xsfA13 ALA 84 H -0.28 0.39 -0.39 -0.55 8.40 7.57 1xsfA13 ALA 84 HA -0.20 0.00 0.31 -0.75 4.34 3.70 1xsfA13 ALA 84 HB3 -0.39 0.06 0.14 -0.04 1.41 1.18 1xsfA13 VAL 85 H -0.55 0.49 -0.15 -0.55 8.24 7.48 1xsfA13 VAL 85 HA -0.32 0.15 0.42 -0.75 4.13 3.63 1xsfA13 VAL 85 HB -0.35 0.03 0.12 -0.04 2.12 1.89 1xsfA13 VAL 85 HG13 -0.45 -0.03 -0.09 -0.04 0.97 0.36 1xsfA13 VAL 85 HG23 -1.51 0.10 -0.02 -0.04 0.95 -0.52 1xsfA13 ALA 86 H -0.26 0.72 -0.01 -0.55 8.40 8.31 1xsfA13 ALA 86 HA -0.39 -0.04 0.43 -0.75 4.34 3.59 1xsfA13 ALA 86 HB3 -1.61 0.01 0.06 -0.04 1.41 -0.16 1xsfA13 GLU 87 H -0.45 0.41 -0.61 -0.55 8.60 7.40 1xsfA13 GLU 87 HA -0.04 -0.06 0.40 -0.75 4.29 3.83 1xsfA13 GLU 87 HB2 -0.16 0.38 0.22 -0.04 2.09 2.49 1xsfA13 GLU 87 HB3 -0.04 -0.04 -0.02 -0.04 1.99 1.85 1xsfA13 GLU 87 HG2 -0.19 0.29 -0.06 -0.04 2.34 2.33 1xsfA13 GLU 87 HG3 -0.03 -0.05 -0.06 -0.04 2.34 2.16 1xsfA13 VAL 88 H -0.13 0.43 -0.19 -0.55 8.24 7.80 1xsfA13 VAL 88 HA -0.03 0.07 0.56 -0.75 4.13 3.97 1xsfA13 VAL 88 HB -0.05 0.09 0.20 -0.04 2.12 2.32 1xsfA13 VAL 88 HG13 -0.02 -0.01 -0.03 -0.04 0.97 0.87 1xsfA13 VAL 88 HG23 -0.06 0.08 0.14 -0.04 0.95 1.07 1xsfA13 THR 89 H -0.04 0.40 -0.16 -0.55 8.28 7.92 1xsfA13 THR 89 HA 0.01 0.06 0.28 -0.75 4.39 3.98 1xsfA13 THR 89 HB 0.40 -0.00 0.04 -0.04 4.32 4.72 1xsfA13 THR 89 HG23 -0.16 -0.02 -0.01 -0.04 1.22 0.99 1xsfA13 ARG 90 H 0.07 0.95 -0.01 -0.55 8.46 8.91 1xsfA13 ARG 90 HA 0.11 -0.24 0.40 -0.75 4.34 3.86 1xsfA13 ARG 90 HB2 -1.59 -0.09 0.07 -0.04 1.90 0.25 1xsfA13 ARG 90 HB3 -0.33 0.05 0.10 -0.04 1.80 1.58 1xsfA13 ARG 90 HG2 0.05 0.04 0.09 -0.04 1.67 1.81 1xsfA13 ARG 90 HG3 -0.15 0.17 -0.05 -0.04 1.67 1.61 1xsfA13 ARG 90 HD2 -0.34 -0.03 -0.11 -0.04 3.22 2.70 1xsfA13 ARG 90 HD3 -1.04 -0.06 -0.05 -0.04 3.22 2.04 1xsfA13 LEU 91 H -0.03 0.33 -0.60 -0.55 8.37 7.51 1xsfA13 LEU 91 HA -0.02 -0.01 0.25 -0.75 4.35 3.82 1xsfA13 LEU 91 HB2 -0.01 0.09 0.17 -0.04 1.64 1.85 1xsfA13 LEU 91 HB3 -0.01 0.27 0.19 -0.04 1.64 2.05 1xsfA13 LEU 91 HG 0.01 0.01 -0.15 -0.04 1.64 1.46 1xsfA13 LEU 91 HD13 0.02 -0.02 0.07 -0.04 0.93 0.95 1xsfA13 LEU 91 HD23 0.00 -0.01 0.02 -0.04 0.89 0.86 1xsfA13 ARG 92 H 0.00 0.28 -0.31 -0.55 8.46 7.89 1xsfA13 ARG 92 HA 0.01 0.11 0.51 -0.75 4.34 4.22 1xsfA13 ARG 92 HB2 0.00 -0.03 0.11 -0.04 1.90 1.94 1xsfA13 ARG 92 HB3 0.00 -0.03 0.06 -0.04 1.80 1.80 1xsfA13 ARG 92 HG2 -0.00 -0.03 0.01 -0.04 1.67 1.61 1xsfA13 ARG 92 HG3 -0.00 0.29 0.17 -0.04 1.67 2.08 1xsfA13 ARG 92 HD2 -0.00 -0.04 -0.03 -0.04 3.22 3.11 1xsfA13 ARG 92 HD3 -0.01 -0.02 -0.19 -0.04 3.22 2.96 1xsfA13 GLN 93 H 0.03 0.26 0.04 -0.55 8.47 8.24 1xsfA13 GLN 93 HA 0.03 0.24 0.56 -0.75 4.36 4.44 1xsfA13 GLN 93 HB2 0.03 0.01 0.03 -0.04 2.15 2.18 1xsfA13 GLN 93 HB3 -0.00 0.05 0.02 -0.04 2.02 2.04 1xsfA13 GLN 93 HG2 0.09 0.04 0.14 -0.04 2.40 2.64 1xsfA13 GLN 93 HG3 0.10 -0.35 -0.12 -0.04 2.39 1.98 1xsfA13 GLN 93 HE21 0.29 -0.06 -0.43 -0.04 6.97 6.73 1xsfA13 GLN 93 HE22 -0.49 -0.00 -0.12 -0.04 7.69 7.04 1xsfA13 GLY 94 H 0.04 0.35 0.17 -0.55 8.43 8.44 1xsfA13 GLY 94 HA2 0.14 0.12 0.33 -0.51 4.01 4.10 1xsfA13 GLY 94 HA3 0.17 0.22 0.58 -0.51 4.01 4.46 1xsfA13 TRP 95 H 0.07 0.10 0.19 -0.55 7.97 7.77 1xsfA13 TRP 95 HA 0.62 -0.05 0.31 -0.75 4.62 4.75 1xsfA13 TRP 95 HB2 0.03 0.31 0.22 -0.04 3.23 3.75 1xsfA13 TRP 95 HB3 0.02 -0.02 0.19 -0.04 3.23 3.38 1xsfA13 TRP 95 HD1 -0.02 0.24 -0.41 -0.04 7.22 6.99 1xsfA13 TRP 95 HE1 -0.11 0.04 -0.02 -0.04 10.20 10.08 1xsfA13 TRP 95 HE3 -0.79 -0.01 -0.03 -0.04 7.59 6.73 1xsfA13 TRP 95 HZ2 -0.36 0.02 -0.03 -0.04 7.44 7.02 1xsfA13 TRP 95 HZ3 -2.31 -0.01 -0.24 -0.04 7.13 4.53 1xsfA13 TRP 95 HH2 -1.59 -0.01 -0.05 -0.04 7.19 5.50 1xsfA13 GLY 96 H 0.24 0.05 -0.96 -0.55 8.43 7.22 1xsfA13 GLY 96 HA2 0.16 0.15 0.21 -0.51 4.01 4.02 1xsfA13 GLY 96 HA3 0.10 0.11 0.12 -0.51 4.01 3.83 1xsfA13 ALA 97 H 0.02 -0.01 -0.31 -0.55 8.40 7.55 1xsfA13 ALA 97 HA -0.13 0.12 0.41 -0.75 4.34 3.97 1xsfA13 ALA 97 HB3 -0.65 -0.01 -0.00 -0.04 1.41 0.70 1xsfA13 TRP 98 H 0.37 0.12 -0.62 -0.55 7.97 7.29 1xsfA13 TRP 98 HA 0.11 0.19 0.85 -0.75 4.62 5.02 1xsfA13 TRP 98 HB2 0.25 0.06 0.16 -0.04 3.23 3.65 1xsfA13 TRP 98 HB3 0.17 -0.11 -0.03 -0.04 3.23 3.21 1xsfA13 TRP 98 HD1 0.17 0.03 -0.04 -0.04 7.22 7.33 1xsfA13 TRP 98 HE1 0.11 0.35 -0.06 -0.04 10.20 10.56 1xsfA13 TRP 98 HE3 0.10 -0.11 -0.06 -0.04 7.59 7.48 1xsfA13 TRP 98 HZ2 -1.09 -0.03 -0.06 -0.04 7.44 6.22 1xsfA13 TRP 98 HZ3 -0.12 -0.09 -0.19 -0.04 7.13 6.69 1xsfA13 TRP 98 HH2 -0.43 -0.01 0.05 -0.04 7.19 6.77 1xsfA13 PRO 99 HA 0.11 0.22 0.23 -0.51 4.44 4.49 1xsfA13 PRO 99 HB2 0.07 -0.21 0.25 -0.04 2.28 2.34 1xsfA13 PRO 99 HB3 0.06 0.10 0.09 -0.04 2.02 2.22 1xsfA13 PRO 99 HG2 0.06 0.02 0.11 -0.04 2.03 2.18 1xsfA13 PRO 99 HG3 0.05 0.16 0.01 -0.04 2.03 2.21 1xsfA13 PRO 99 HD2 0.15 -0.04 0.18 -0.04 3.68 3.93 1xsfA13 PRO 99 HD3 0.08 0.50 0.32 -0.04 3.65 4.52 1xsfA13 VAL 100 H 0.08 0.19 0.15 -0.55 8.24 8.11 1xsfA13 VAL 100 HA 0.03 0.14 0.34 -0.75 4.13 3.88 1xsfA13 VAL 100 HB 0.04 0.01 0.08 -0.04 2.12 2.21 1xsfA13 VAL 100 HG13 0.01 0.02 -0.01 -0.04 0.97 0.95 1xsfA13 VAL 100 HG23 0.03 0.01 0.06 -0.04 0.95 1.01 1xsfA13 CYS 101 H 0.12 0.05 -0.33 -0.55 8.50 7.79 1xsfA13 CYS 101 HA 0.03 0.16 0.14 -0.75 4.58 4.15 1xsfA13 CYS 101 HB2 0.20 0.01 -0.02 -0.04 2.97 3.11 1xsfA13 CYS 101 HB3 0.07 0.02 0.10 -0.04 2.97 3.12 1xsfA13 ALA 102 H 0.13 0.24 -0.52 -0.55 8.40 7.70 1xsfA13 ALA 102 HA -0.15 0.05 0.39 -0.75 4.34 3.88 1xsfA13 ALA 102 HB3 0.16 0.04 0.14 -0.04 1.41 1.70 1xsfA13 ALA 103 H -0.02 0.35 -0.12 -0.55 8.40 8.05 1xsfA13 ALA 103 HA -0.15 -0.01 0.47 -0.75 4.34 3.90 1xsfA13 ALA 103 HB3 -0.04 0.05 0.09 -0.04 1.41 1.47 1xsfA13 ARG 104 H -0.06 0.30 -0.33 -0.55 8.46 7.82 1xsfA13 ARG 104 HA -0.06 0.07 0.47 -0.75 4.34 4.06 1xsfA13 ARG 104 HB2 -0.03 0.03 0.07 -0.04 1.90 1.92 1xsfA13 ARG 104 HB3 -0.04 0.01 -0.05 -0.04 1.80 1.68 1xsfA13 ARG 104 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1xsfA13 ARG 104 HG3 -0.02 -0.02 0.02 -0.04 1.67 1.61 1xsfA13 ARG 104 HD2 -0.02 0.16 0.04 -0.04 3.22 3.35 1xsfA13 ARG 104 HD3 -0.01 -0.06 -0.01 -0.04 3.22 3.10 1xsfA13 ALA 105 H -0.17 0.14 -0.60 -0.55 8.40 7.22 1xsfA13 ALA 105 HA -0.14 0.09 0.58 -0.75 4.34 4.12 1xsfA13 ALA 105 HB3 -0.25 -0.05 0.09 -0.04 1.41 1.15 1xsfA13 GLY 106 H -0.29 0.22 -0.14 -0.55 8.43 7.67 1xsfA13 GLY 106 HA2 -0.26 0.05 0.28 -0.51 4.01 3.57 1xsfA13 GLY 106 HA3 -0.30 0.12 0.89 -0.51 4.01 4.21 1xsfA13 ALA 107 H -0.42 0.12 0.14 -0.55 8.40 7.69 1xsfA13 ALA 107 HA -1.78 -0.07 0.25 -0.75 4.34 1.99 1xsfA13 ALA 107 HB3 -0.37 -0.01 -0.11 -0.04 1.41 0.87 1xsfA13 ARG 108 H -1.23 0.02 0.01 -0.55 8.46 6.71 1xsfA13 ARG 108 HA -0.13 0.26 0.72 -0.75 4.34 4.45 1xsfA13 ARG 108 HB2 0.26 -0.05 0.03 -0.04 1.90 2.10 1xsfA13 ARG 108 HB3 0.03 0.01 0.03 -0.04 1.80 1.83 1xsfA13 ARG 108 HG2 -0.18 0.08 -0.20 -0.04 1.67 1.33 1xsfA13 ARG 108 HG3 -0.49 0.12 -0.26 -0.04 1.67 1.00 1xsfA13 ARG 108 HD2 -0.12 0.03 -0.04 -0.04 3.22 3.05 1xsfA13 ARG 108 HD3 0.09 -0.09 -0.03 -0.04 3.22 3.15