============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 2.600 26.567 28.038 -99.200 -91.000 PHE 13 1.000 7.646 31.006 46.222 -99.200 -91.000 PHE 14 1.000 4.052 24.258 47.432 -99.200 -91.000 HIS 17 0.900 0.406 28.377 59.782 -99.200 -91.000 HIS 25 0.900 -12.715 24.527 44.436 -99.200 -91.000 TRP 57 1.040 -6.563 21.280 57.176 -99.200 -91.000 TRP6 57 1.020 -7.714 21.616 55.133 -99.200 -91.000 TYR 61 0.840 -11.568 18.637 51.938 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1a15A1 LYS 1 HA -0.02 -0.05 0.21 -0.75 4.32 3.71 1a15A1 LYS 1 HB2 -0.01 -0.09 0.04 -0.04 1.87 1.77 1a15A1 LYS 1 HB3 -0.02 -0.06 0.04 -0.04 1.79 1.72 1a15A1 LYS 1 HG2 -0.04 0.33 -0.15 -0.04 1.46 1.56 1a15A1 LYS 1 HG3 -0.02 -0.08 0.00 -0.04 1.46 1.33 1a15A1 LYS 1 HD2 -0.01 -0.08 -0.01 -0.04 1.69 1.54 1a15A1 LYS 1 HD3 -0.01 -0.02 -0.06 -0.04 1.68 1.54 1a15A1 LYS 1 HE2 0.00 -0.06 -0.02 -0.04 2.99 2.87 1a15A1 LYS 1 HE3 -0.03 0.12 -0.03 -0.04 2.99 3.02 1a15A1 PRO 2 HA -0.05 0.00 0.53 -0.51 4.44 4.42 1a15A1 PRO 2 HB2 -0.05 0.09 0.04 -0.04 2.28 2.32 1a15A1 PRO 2 HB3 -0.03 -0.10 0.08 -0.04 2.02 1.93 1a15A1 PRO 2 HG2 -0.05 0.05 0.01 -0.04 2.03 2.00 1a15A1 PRO 2 HG3 -0.03 -0.05 0.04 -0.04 2.03 1.94 1a15A1 PRO 2 HD2 -0.03 0.03 0.17 -0.04 3.68 3.81 1a15A1 PRO 2 HD3 -0.02 0.08 0.08 -0.04 3.65 3.74 1a15A1 VAL 3 HA -0.28 0.25 0.76 -0.75 4.13 4.11 1a15A1 SER 4 HA -0.05 -0.14 0.04 -0.75 4.49 3.59 1a15A1 SER 4 HB2 -0.03 -0.00 0.12 -0.04 3.95 3.99 1a15A1 SER 4 HB3 -0.03 0.04 0.04 -0.04 3.93 3.94 1a15A1 LEU 5 H -0.01 0.08 0.02 -0.55 8.37 7.91 1a15A1 LEU 5 HA 0.01 -0.03 0.25 -0.75 4.35 3.81 1a15A1 LEU 5 HB2 -0.01 0.16 -0.24 -0.04 1.64 1.50 1a15A1 LEU 5 HB3 -0.00 -0.00 0.23 -0.04 1.64 1.83 1a15A1 LEU 5 HG -0.00 0.01 -0.03 -0.04 1.64 1.58 1a15A1 LEU 5 HD13 0.00 -0.01 0.02 -0.04 0.93 0.90 1a15A1 LEU 5 HD23 -0.00 -0.01 -0.01 -0.04 0.89 0.82 1a15A1 SER 6 H -0.01 -0.22 -0.35 -0.55 8.46 7.34 1a15A1 SER 6 HA 0.03 0.10 0.68 -0.75 4.49 4.55 1a15A1 SER 6 HB2 -0.03 -0.12 0.04 -0.04 3.95 3.79 1a15A1 SER 6 HB3 -0.05 0.08 -0.11 -0.04 3.93 3.82 1a15A1 TYR 7 H 0.09 -0.07 -0.12 -0.55 8.29 7.64 1a15A1 TYR 7 HA 0.00 0.22 0.86 -0.75 4.56 4.89 1a15A1 TYR 7 HB2 0.00 -0.06 0.09 -0.04 3.06 3.05 1a15A1 TYR 7 HB3 0.00 0.02 0.09 -0.04 2.98 3.05 1a15A1 TYR 7 HD2 0.00 0.09 -0.19 -0.04 7.15 7.01 1a15A1 TYR 7 HE2 0.00 -0.01 -0.03 -0.04 6.85 6.77 1a15A1 ARG 8 H 0.08 0.19 -0.21 -0.55 8.46 7.97 1a15A1 ARG 8 HA 0.04 -0.03 0.39 -0.75 4.34 3.98 1a15A1 CYS 9 H 0.01 0.07 0.06 -0.55 8.50 8.09 1a15A1 CYS 9 HA 0.00 0.09 0.55 -0.75 4.58 4.47 1a15A1 CYS 9 HB2 -0.01 0.02 0.04 -0.04 2.97 2.98 1a15A1 CYS 9 HB3 0.01 0.01 0.05 -0.04 2.97 2.99 1a15A1 PRO 10 HA -0.02 0.08 0.29 -0.51 4.44 4.27 1a15A1 PRO 10 HB2 0.00 -0.01 -0.03 -0.04 2.28 2.20 1a15A1 PRO 10 HB3 -0.01 0.01 0.00 -0.04 2.02 1.99 1a15A1 PRO 10 HG2 0.00 0.00 0.01 -0.04 2.03 2.00 1a15A1 PRO 10 HG3 -0.01 0.07 0.02 -0.04 2.03 2.07 1a15A1 PRO 10 HD2 0.01 0.11 0.12 -0.04 3.68 3.88 1a15A1 PRO 10 HD3 -0.00 0.15 0.17 -0.04 3.65 3.93 1a15A1 CYS 11 H -0.02 0.15 -0.33 -0.55 8.50 7.75 1a15A1 CYS 11 HA -0.18 0.14 0.98 -0.75 4.58 4.76 1a15A1 CYS 11 HB2 0.06 0.04 -0.02 -0.04 2.97 3.00 1a15A1 CYS 11 HB3 -0.64 0.06 -0.10 -0.04 2.97 2.25 1a15A1 ARG 12 H -0.35 -0.07 0.24 -0.55 8.46 7.72 1a15A1 ARG 12 HA -0.26 0.19 0.79 -0.75 4.34 4.30 1a15A1 ARG 12 HB2 -0.16 0.01 -0.02 -0.04 1.90 1.70 1a15A1 ARG 12 HB3 -0.68 -0.01 -0.08 -0.04 1.80 1.00 1a15A1 ARG 12 HG2 -0.27 -0.02 0.05 -0.04 1.67 1.39 1a15A1 ARG 12 HG3 -0.13 0.06 -0.03 -0.04 1.67 1.53 1a15A1 ARG 12 HD2 -0.03 -0.02 -0.03 -0.04 3.22 3.11 1a15A1 ARG 12 HD3 -0.04 -0.01 -0.02 -0.04 3.22 3.10 1a15A1 PHE 13 H -0.40 -0.03 0.25 -0.55 8.34 7.61 1a15A1 PHE 13 HA -0.14 0.19 0.84 -0.75 4.62 4.75 1a15A1 PHE 13 HB2 -0.15 -0.02 0.08 -0.04 3.15 3.02 1a15A1 PHE 13 HB3 -0.08 0.03 0.09 -0.04 3.06 3.06 1a15A1 PHE 13 HD2 -0.04 -0.02 0.01 -0.04 7.28 7.19 1a15A1 PHE 13 HE2 -0.01 0.00 -0.02 -0.04 7.38 7.31 1a15A1 PHE 13 HZ -0.01 0.00 -0.02 -0.04 7.32 7.25 1a15A1 PHE 14 H 0.25 0.20 0.14 -0.55 8.34 8.37 1a15A1 PHE 14 HA 0.04 0.30 0.74 -0.75 4.62 4.95 1a15A1 PHE 14 HB2 0.00 -0.04 -0.17 -0.04 3.15 2.90 1a15A1 PHE 14 HB3 -0.02 -0.06 -0.40 -0.04 3.06 2.54 1a15A1 PHE 14 HD2 -0.03 0.05 -0.23 -0.04 7.28 7.03 1a15A1 PHE 14 HE2 -0.08 0.06 -0.18 -0.04 7.38 7.14 1a15A1 PHE 14 HZ -0.07 0.14 -0.24 -0.04 7.32 7.11 1a15A1 GLU 15 H 0.15 0.44 0.31 -0.55 8.60 8.95 1a15A1 GLU 15 HA 0.09 0.14 0.92 -0.75 4.29 4.68 1a15A1 GLU 15 HB2 0.07 0.05 -0.01 -0.04 2.09 2.17 1a15A1 GLU 15 HB3 0.08 0.09 0.09 -0.04 1.99 2.21 1a15A1 GLU 15 HG2 0.09 0.07 -0.05 -0.04 2.34 2.41 1a15A1 GLU 15 HG3 0.10 -0.19 -0.29 -0.04 2.34 1.92 1a15A1 SER 16 H -0.03 0.20 0.16 -0.55 8.46 8.24 1a15A1 SER 16 HA -0.06 0.16 0.97 -0.75 4.49 4.81 1a15A1 SER 16 HB2 -0.18 0.00 0.14 -0.04 3.95 3.87 1a15A1 SER 16 HB3 -0.10 0.02 -0.01 -0.04 3.93 3.80 1a15A1 HIS 17 H 0.05 0.09 -0.07 -0.55 8.41 7.93 1a15A1 HIS 17 HA 0.12 0.18 0.92 -0.75 4.63 5.09 1a15A1 HIS 17 HB2 0.05 0.00 0.18 -0.04 3.26 3.45 1a15A1 HIS 17 HB3 0.05 0.03 0.03 -0.04 3.20 3.27 1a15A1 HIS 17 HD2 0.06 0.02 -0.02 -0.04 6.97 6.99 1a15A1 HIS 17 HE1 0.03 0.03 -0.02 -0.04 7.75 7.76 1a15A1 VAL 18 H 0.29 0.32 -0.02 -0.55 8.24 8.28 1a15A1 VAL 18 HA 0.11 0.12 0.63 -0.75 4.13 4.24 1a15A1 VAL 18 HB 0.49 -0.02 -0.11 -0.04 2.12 2.44 1a15A1 VAL 18 HG13 0.15 0.02 -0.26 -0.04 0.97 0.83 1a15A1 VAL 18 HG23 0.14 -0.01 -0.38 -0.04 0.95 0.67 1a15A1 ALA 19 H -0.03 0.18 0.06 -0.55 8.40 8.06 1a15A1 ALA 19 HA -0.32 0.12 0.67 -0.75 4.34 4.06 1a15A1 ALA 19 HB3 -0.11 0.02 0.08 -0.04 1.41 1.36 1a15A1 ARG 20 H -0.82 0.19 0.16 -0.55 8.46 7.44 1a15A1 ARG 20 HA -0.89 0.11 0.30 -0.75 4.34 3.11 1a15A1 ARG 20 HB2 -1.06 -0.00 0.12 -0.04 1.90 0.91 1a15A1 ARG 20 HB3 -0.38 -0.02 0.09 -0.04 1.80 1.44 1a15A1 ARG 20 HG2 -0.05 0.07 -0.06 -0.04 1.67 1.59 1a15A1 ARG 20 HG3 0.01 0.02 0.00 -0.04 1.67 1.66 1a15A1 ARG 20 HD2 -0.04 0.00 -0.07 -0.04 3.22 3.06 1a15A1 ARG 20 HD3 0.11 0.06 -0.04 -0.04 3.22 3.32 1a15A1 ALA 21 H -0.22 0.01 -0.28 -0.55 8.40 7.37 1a15A1 ALA 21 HA -0.07 0.17 0.37 -0.75 4.34 4.06 1a15A1 ALA 21 HB3 -0.08 0.00 0.03 -0.04 1.41 1.33 1a15A1 ASN 22 H -0.13 0.39 -0.47 -0.55 8.53 7.78 1a15A1 ASN 22 HA -0.04 0.17 0.79 -0.75 4.76 4.92 1a15A1 ASN 22 HB2 -0.05 -0.03 0.04 -0.04 2.88 2.80 1a15A1 ASN 22 HB3 -0.04 0.09 0.10 -0.04 2.79 2.89 1a15A1 ASN 22 HD21 -0.01 -0.04 0.08 -0.04 7.03 7.02 1a15A1 ASN 22 HD22 -0.00 0.05 0.07 -0.04 7.74 7.81 1a15A1 VAL 23 H -0.05 0.51 -0.38 -0.55 8.24 7.77 1a15A1 VAL 23 HA -0.01 0.14 0.94 -0.75 4.13 4.45 1a15A1 VAL 23 HB 0.02 0.17 0.11 -0.04 2.12 2.38 1a15A1 VAL 23 HG13 0.09 -0.01 -0.27 -0.04 0.97 0.74 1a15A1 VAL 23 HG23 0.06 0.01 -0.24 -0.04 0.95 0.73 1a15A1 LYS 24 H -0.05 0.66 0.27 -0.55 8.42 8.75 1a15A1 LYS 24 HA 0.05 0.12 0.69 -0.75 4.32 4.43 1a15A1 LYS 24 HB2 -0.09 0.05 0.03 -0.04 1.87 1.82 1a15A1 LYS 24 HB3 0.08 -0.01 -0.01 -0.04 1.79 1.80 1a15A1 LYS 24 HG2 0.02 0.01 -0.08 -0.04 1.46 1.36 1a15A1 LYS 24 HG3 -0.01 -0.07 -0.31 -0.04 1.46 1.02 1a15A1 LYS 24 HD2 0.04 -0.01 -0.04 -0.04 1.69 1.64 1a15A1 LYS 24 HD3 0.01 0.00 -0.03 -0.04 1.68 1.63 1a15A1 LYS 24 HE2 -0.02 0.14 -0.26 -0.04 2.99 2.81 1a15A1 LYS 24 HE3 0.02 -0.02 -0.10 -0.04 2.99 2.84 1a15A1 HIS 25 H -0.15 0.25 0.22 -0.55 8.41 8.18 1a15A1 HIS 25 HA 0.19 0.13 0.36 -0.75 4.63 4.55 1a15A1 HIS 25 HB2 0.09 0.02 0.07 -0.04 3.26 3.41 1a15A1 HIS 25 HB3 0.08 0.18 -0.08 -0.04 3.20 3.34 1a15A1 HIS 25 HD2 0.04 0.04 -0.16 -0.04 6.97 6.84 1a15A1 HIS 25 HE1 0.03 0.01 -0.11 -0.04 7.75 7.64 1a15A1 LEU 26 H 0.29 0.26 0.10 -0.55 8.37 8.47 1a15A1 LEU 26 HA 0.07 0.14 0.91 -0.75 4.35 4.72 1a15A1 LEU 26 HB2 0.11 0.03 0.08 -0.04 1.64 1.82 1a15A1 LEU 26 HB3 -0.01 0.02 -0.13 -0.04 1.64 1.48 1a15A1 LEU 26 HG -0.34 -0.01 -0.18 -0.04 1.64 1.07 1a15A1 LEU 26 HD13 -0.44 0.00 -0.10 -0.04 0.93 0.35 1a15A1 LEU 26 HD23 -0.02 0.01 -0.16 -0.04 0.89 0.68 1a15A1 LYS 27 H 0.12 0.82 0.24 -0.55 8.42 9.05 1a15A1 LYS 27 HA 0.10 0.11 0.77 -0.75 4.32 4.54 1a15A1 LYS 27 HB2 0.20 -0.01 0.05 -0.04 1.87 2.07 1a15A1 LYS 27 HB3 0.09 -0.02 0.22 -0.04 1.79 2.04 1a15A1 LYS 27 HG2 0.04 -0.04 -0.21 -0.04 1.46 1.21 1a15A1 LYS 27 HG3 0.04 0.04 -0.02 -0.04 1.46 1.48 1a15A1 LYS 27 HD2 0.03 0.01 -0.06 -0.04 1.69 1.63 1a15A1 LYS 27 HD3 0.08 -0.00 -0.04 -0.04 1.68 1.68 1a15A1 LYS 27 HE2 0.06 -0.02 -0.06 -0.04 2.99 2.93 1a15A1 LYS 27 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 1a15A1 ILE 28 H 0.04 0.23 0.13 -0.55 8.25 8.11 1a15A1 ILE 28 HA 0.02 0.23 1.04 -0.75 4.18 4.71 1a15A1 ILE 28 HB 0.02 -0.01 0.11 -0.04 1.89 1.97 1a15A1 ILE 28 HG12 0.05 0.05 -0.10 -0.04 1.49 1.45 1a15A1 ILE 28 HG13 0.04 0.03 -0.03 -0.04 1.21 1.21 1a15A1 ILE 28 HG23 0.00 0.00 -0.12 -0.04 0.93 0.78 1a15A1 ILE 28 HD13 0.00 -0.01 -0.20 -0.04 0.88 0.64 1a15A1 LEU 29 H 0.02 0.72 0.36 -0.55 8.37 8.92 1a15A1 LEU 29 HA 0.01 0.15 0.89 -0.75 4.35 4.65 1a15A1 LEU 29 HB2 0.02 0.00 0.07 -0.04 1.64 1.69 1a15A1 LEU 29 HB3 0.01 -0.02 0.03 -0.04 1.64 1.61 1a15A1 LEU 29 HG 0.02 -0.01 -0.40 -0.04 1.64 1.21 1a15A1 LEU 29 HD13 0.02 0.02 -0.13 -0.04 0.93 0.80 1a15A1 LEU 29 HD23 0.00 0.00 -0.06 -0.04 0.89 0.80 1a15A1 ASN 30 H 0.00 0.22 -0.01 -0.55 8.53 8.20 1a15A1 ASN 30 HA 0.00 0.31 0.46 -0.75 4.76 4.78 1a15A1 ASN 30 HB2 -0.00 0.03 -0.20 -0.04 2.88 2.67 1a15A1 ASN 30 HB3 0.00 -0.01 0.06 -0.04 2.79 2.81 1a15A1 ASN 30 HD21 -0.01 -0.02 -0.07 -0.04 7.03 6.89 1a15A1 ASN 30 HD22 -0.00 0.01 -0.06 -0.04 7.74 7.64 1a15A1 THR 31 H 0.01 0.35 0.04 -0.55 8.28 8.13 1a15A1 THR 31 HA 0.00 0.28 0.87 -0.75 4.39 4.79 1a15A1 THR 31 HB 0.01 0.03 0.14 -0.04 4.32 4.46 1a15A1 THR 31 HG23 0.00 0.02 -0.11 -0.04 1.22 1.09 1a15A1 PRO 32 HA 0.00 0.10 0.49 -0.51 4.44 4.53 1a15A1 PRO 32 HB2 0.01 0.00 0.12 -0.04 2.28 2.37 1a15A1 PRO 32 HB3 0.00 0.06 0.09 -0.04 2.02 2.13 1a15A1 PRO 32 HG2 0.01 0.07 0.10 -0.04 2.03 2.17 1a15A1 PRO 32 HG3 0.00 0.06 0.08 -0.04 2.03 2.13 1a15A1 PRO 32 HD2 0.01 0.11 0.24 -0.04 3.68 3.99 1a15A1 PRO 32 HD3 0.00 0.20 0.21 -0.04 3.65 4.02 1a15A1 ALA 33 H 0.01 0.10 -0.08 -0.55 8.40 7.89 1a15A1 ALA 33 HA 0.01 0.14 0.46 -0.75 4.34 4.19 1a15A1 ALA 33 HB3 0.02 0.01 0.05 -0.04 1.41 1.45 1a15A1 CYS 34 H 0.01 -0.02 -0.31 -0.55 8.50 7.63 1a15A1 CYS 34 HA 0.01 0.26 1.00 -0.75 4.58 5.10 1a15A1 CYS 34 HB2 0.01 0.00 -0.01 -0.04 2.97 2.94 1a15A1 CYS 34 HB3 0.02 0.00 0.10 -0.04 2.97 3.05 1a15A1 ALA 35 H 0.00 0.35 -0.05 -0.55 8.40 8.15 1a15A1 ALA 35 HA -0.01 0.04 0.32 -0.75 4.34 3.94 1a15A1 ALA 35 HB3 -0.01 0.03 0.04 -0.04 1.41 1.43 1a15A1 LEU 36 H -0.02 0.06 0.17 -0.55 8.37 8.03 1a15A1 LEU 36 HA -0.00 0.22 0.70 -0.75 4.35 4.52 1a15A1 LEU 36 HB2 -0.02 -0.04 0.13 -0.04 1.64 1.67 1a15A1 LEU 36 HB3 -0.04 -0.04 0.15 -0.04 1.64 1.67 1a15A1 LEU 36 HG -0.03 -0.03 -0.02 -0.04 1.64 1.51 1a15A1 LEU 36 HD13 -0.04 -0.00 -0.26 -0.04 0.93 0.58 1a15A1 LEU 36 HD23 -0.01 0.04 -0.02 -0.04 0.89 0.86 1a15A1 GLN 37 H 0.01 0.68 0.42 -0.55 8.47 9.03 1a15A1 GLN 37 HA 0.07 0.10 0.78 -0.75 4.36 4.56 1a15A1 GLN 37 HB2 0.05 -0.06 0.04 -0.04 2.15 2.13 1a15A1 GLN 37 HB3 0.11 -0.06 -0.01 -0.04 2.02 2.02 1a15A1 GLN 37 HG2 0.14 0.09 -0.11 -0.04 2.40 2.48 1a15A1 GLN 37 HG3 0.05 0.18 -0.62 -0.04 2.39 1.97 1a15A1 GLN 37 HE21 0.06 0.14 0.09 -0.04 6.97 7.22 1a15A1 GLN 37 HE22 0.17 0.04 0.00 -0.04 7.69 7.86 1a15A1 ILE 38 H 0.08 0.25 0.19 -0.55 8.25 8.22 1a15A1 ILE 38 HA 0.01 0.36 1.09 -0.75 4.18 4.89 1a15A1 ILE 38 HB -0.03 0.00 0.06 -0.04 1.89 1.88 1a15A1 ILE 38 HG12 -0.04 0.07 -0.17 -0.04 1.49 1.31 1a15A1 ILE 38 HG13 -0.04 -0.07 -0.28 -0.04 1.21 0.78 1a15A1 ILE 38 HG23 -0.07 -0.01 -0.25 -0.04 0.93 0.56 1a15A1 ILE 38 HD13 -0.14 -0.01 -0.10 -0.04 0.88 0.59 1a15A1 VAL 39 H 0.03 0.82 0.28 -0.55 8.24 8.82 1a15A1 VAL 39 HA 0.02 0.22 0.87 -0.75 4.13 4.49 1a15A1 VAL 39 HB 0.04 -0.03 0.11 -0.04 2.12 2.21 1a15A1 VAL 39 HG13 0.02 -0.00 -0.29 -0.04 0.97 0.66 1a15A1 VAL 39 HG23 0.02 0.01 -0.26 -0.04 0.95 0.68 1a15A1 ALA 40 H 0.02 0.71 0.29 -0.55 8.40 8.87 1a15A1 ALA 40 HA -0.01 0.18 0.93 -0.75 4.34 4.69 1a15A1 ALA 40 HB3 0.05 -0.01 0.02 -0.04 1.41 1.42 1a15A1 ARG 41 H -0.28 0.55 0.33 -0.55 8.46 8.51 1a15A1 ARG 41 HA -0.11 0.25 0.78 -0.75 4.34 4.50 1a15A1 ARG 41 HB2 -0.44 0.02 0.03 -0.04 1.90 1.47 1a15A1 ARG 41 HB3 -1.05 -0.12 0.20 -0.04 1.80 0.79 1a15A1 ARG 41 HG2 -0.07 -0.02 -0.07 -0.04 1.67 1.47 1a15A1 ARG 41 HG3 -0.12 0.01 -0.28 -0.04 1.67 1.24 1a15A1 ARG 41 HD2 -0.00 0.06 -0.07 -0.04 3.22 3.17 1a15A1 ARG 41 HD3 -0.04 0.09 -0.26 -0.04 3.22 2.96 1a15A1 LEU 42 H -0.04 0.75 0.19 -0.55 8.37 8.72 1a15A1 LEU 42 HA -0.03 0.29 0.81 -0.75 4.35 4.67 1a15A1 LEU 42 HB2 -0.01 -0.17 0.09 -0.04 1.64 1.52 1a15A1 LEU 42 HB3 -0.01 -0.09 0.13 -0.04 1.64 1.62 1a15A1 LEU 42 HG -0.00 0.19 -0.06 -0.04 1.64 1.72 1a15A1 LEU 42 HD13 0.01 -0.02 -0.06 -0.04 0.93 0.83 1a15A1 LEU 42 HD23 0.02 -0.01 -0.12 -0.04 0.89 0.74 1a15A1 LYS 43 H -0.02 0.66 0.22 -0.55 8.42 8.72 1a15A1 LYS 43 HA -0.01 0.16 0.51 -0.75 4.32 4.22 1a15A1 LYS 43 HB2 -0.01 0.04 -0.20 -0.04 1.87 1.67 1a15A1 LYS 43 HB3 -0.02 -0.07 0.10 -0.04 1.79 1.76 1a15A1 LYS 43 HG2 -0.01 -0.03 -0.16 -0.04 1.46 1.22 1a15A1 LYS 43 HG3 -0.00 -0.00 0.01 -0.04 1.46 1.43 1a15A1 LYS 43 HD2 0.00 0.02 -0.05 -0.04 1.69 1.62 1a15A1 LYS 43 HD3 -0.01 0.23 0.06 -0.04 1.68 1.92 1a15A1 LYS 43 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1a15A1 LYS 43 HE3 -0.01 -0.04 -0.02 -0.04 2.99 2.88 1a15A1 ASN 44 H -0.01 0.06 0.05 -0.55 8.53 8.08 1a15A1 ASN 44 HA -0.01 0.16 0.38 -0.75 4.76 4.54 1a15A1 ASN 44 HB2 -0.01 0.05 0.08 -0.04 2.88 2.96 1a15A1 ASN 44 HB3 -0.01 -0.03 0.12 -0.04 2.79 2.83 1a15A1 ASN 44 HD21 -0.00 -0.00 -0.08 -0.04 7.03 6.91 1a15A1 ASN 44 HD22 -0.01 0.03 -0.08 -0.04 7.74 7.64 1a15A1 ASN 45 H -0.01 -0.07 -0.25 -0.55 8.53 7.65 1a15A1 ASN 45 HA -0.00 0.30 0.88 -0.75 4.76 5.18 1a15A1 ASN 45 HB2 -0.00 0.05 0.11 -0.04 2.88 3.00 1a15A1 ASN 45 HB3 -0.00 0.05 -0.12 -0.04 2.79 2.68 1a15A1 ASN 45 HD21 0.00 0.00 -0.05 -0.04 7.03 6.94 1a15A1 ASN 45 HD22 -0.00 0.05 -0.05 -0.04 7.74 7.70 1a15A1 ASN 46 H -0.01 0.19 -0.18 -0.55 8.53 7.98 1a15A1 ASN 46 HA -0.01 0.26 0.35 -0.75 4.76 4.60 1a15A1 ASN 46 HB2 0.00 -0.00 -0.12 -0.04 2.88 2.72 1a15A1 ASN 46 HB3 0.00 0.13 -0.02 -0.04 2.79 2.86 1a15A1 ASN 46 HD21 0.02 -0.03 0.03 -0.04 7.03 7.01 1a15A1 ASN 46 HD22 0.01 0.01 0.03 -0.04 7.74 7.75 1a15A1 ARG 47 H -0.01 -0.14 -0.45 -0.55 8.46 7.31 1a15A1 ARG 47 HA -0.00 0.19 0.64 -0.75 4.34 4.41 1a15A1 ARG 47 HB2 -0.00 -0.10 -0.06 -0.04 1.90 1.69 1a15A1 ARG 47 HB3 -0.00 0.03 0.06 -0.04 1.80 1.85 1a15A1 ARG 47 HG2 -0.00 0.19 -0.13 -0.04 1.67 1.69 1a15A1 ARG 47 HG3 -0.00 -0.08 -0.05 -0.04 1.67 1.49 1a15A1 ARG 47 HD2 -0.00 0.02 0.02 -0.04 3.22 3.22 1a15A1 ARG 47 HD3 -0.00 0.01 -0.00 -0.04 3.22 3.18 1a15A1 GLN 48 H -0.00 0.19 0.17 -0.55 8.47 8.28 1a15A1 GLN 48 HA -0.01 0.37 1.00 -0.75 4.36 4.96 1a15A1 GLN 48 HB2 0.00 -0.01 0.12 -0.04 2.15 2.22 1a15A1 GLN 48 HB3 0.01 -0.00 -0.09 -0.04 2.02 1.90 1a15A1 GLN 48 HG2 0.01 0.03 -0.17 -0.04 2.40 2.24 1a15A1 GLN 48 HG3 0.01 -0.00 -0.06 -0.04 2.39 2.30 1a15A1 GLN 48 HE21 0.02 0.00 -0.03 -0.04 6.97 6.93 1a15A1 GLN 48 HE22 0.02 0.00 -0.00 -0.04 7.69 7.67 1a15A1 VAL 49 H 0.00 0.64 0.26 -0.55 8.24 8.59 1a15A1 VAL 49 HA 0.00 0.19 1.02 -0.75 4.13 4.59 1a15A1 VAL 49 HB 0.03 0.05 -0.01 -0.04 2.12 2.15 1a15A1 VAL 49 HG13 0.01 -0.00 -0.25 -0.04 0.97 0.69 1a15A1 VAL 49 HG23 0.04 0.01 -0.03 -0.04 0.95 0.93 1a15A1 CYS 50 H -0.02 0.17 0.18 -0.55 8.50 8.28 1a15A1 CYS 50 HA 0.03 0.25 0.83 -0.75 4.58 4.94 1a15A1 CYS 50 HB2 -0.20 0.16 0.33 -0.04 2.97 3.22 1a15A1 CYS 50 HB3 -0.13 0.02 0.12 -0.04 2.97 2.94 1a15A1 ILE 51 H 0.10 0.67 0.41 -0.55 8.25 8.87 1a15A1 ILE 51 HA 0.11 0.00 1.15 -0.75 4.18 4.69 1a15A1 ILE 51 HB -0.01 0.03 0.09 -0.04 1.89 1.96 1a15A1 ILE 51 HG12 -0.02 0.05 -0.08 -0.04 1.49 1.40 1a15A1 ILE 51 HG13 -0.10 0.01 -0.41 -0.04 1.21 0.67 1a15A1 ILE 51 HG23 0.07 0.02 -0.20 -0.04 0.93 0.78 1a15A1 ILE 51 HD13 -0.22 -0.02 -0.14 -0.04 0.88 0.46 1a15A1 ASP 52 H 0.01 0.52 0.19 -0.55 8.40 8.56 1a15A1 ASP 52 HA -0.17 0.16 0.52 -0.75 4.63 4.38 1a15A1 ASP 52 HB2 -0.04 0.00 -0.09 -0.04 2.71 2.54 1a15A1 ASP 52 HB3 -0.11 -0.04 0.11 -0.04 2.70 2.63 1a15A1 PRO 53 HA -0.19 0.08 0.47 -0.51 4.44 4.29 1a15A1 PRO 53 HB2 -0.14 0.02 0.00 -0.04 2.28 2.12 1a15A1 PRO 53 HB3 -0.12 0.04 0.03 -0.04 2.02 1.93 1a15A1 PRO 53 HG2 -0.16 0.15 0.06 -0.04 2.03 2.05 1a15A1 PRO 53 HG3 -0.10 0.02 0.05 -0.04 2.03 1.96 1a15A1 PRO 53 HD2 -0.27 0.05 0.22 -0.04 3.68 3.64 1a15A1 PRO 53 HD3 -0.26 0.29 0.37 -0.04 3.65 4.01 1a15A1 LYS 54 H -0.16 0.10 -0.21 -0.55 8.42 7.59 1a15A1 LYS 54 HA -0.11 0.13 0.33 -0.75 4.32 3.91 1a15A1 LYS 54 HB2 -0.10 -0.02 -0.05 -0.04 1.87 1.66 1a15A1 LYS 54 HB3 -0.09 0.03 0.10 -0.04 1.79 1.80 1a15A1 LYS 54 HG2 -0.15 -0.05 0.03 -0.04 1.46 1.25 1a15A1 LYS 54 HG3 -0.10 0.03 0.01 -0.04 1.46 1.35 1a15A1 LYS 54 HD2 -0.09 0.03 -0.01 -0.04 1.69 1.57 1a15A1 LYS 54 HD3 -0.12 -0.05 -0.07 -0.04 1.68 1.39 1a15A1 LYS 54 HE2 -0.11 0.01 -0.00 -0.04 2.99 2.85 1a15A1 LYS 54 HE3 -0.12 0.04 -0.01 -0.04 2.99 2.86 1a15A1 LEU 55 H -0.22 0.24 -0.86 -0.55 8.37 6.99 1a15A1 LEU 55 HA -0.14 0.04 0.47 -0.75 4.35 3.97 1a15A1 LEU 55 HB2 -0.55 0.07 0.06 -0.04 1.64 1.17 1a15A1 LEU 55 HB3 -0.47 -0.15 0.05 -0.04 1.64 1.03 1a15A1 LEU 55 HG -0.19 0.15 0.10 -0.04 1.64 1.66 1a15A1 LEU 55 HD13 -0.11 -0.02 0.01 -0.04 0.93 0.76 1a15A1 LEU 55 HD23 -0.07 -0.03 0.12 -0.04 0.89 0.87 1a15A1 LYS 56 H -0.04 0.13 0.21 -0.55 8.42 8.16 1a15A1 LYS 56 HA -0.03 0.16 0.46 -0.75 4.32 4.16 1a15A1 LYS 56 HB2 0.03 0.07 0.17 -0.04 1.87 2.10 1a15A1 LYS 56 HB3 0.11 -0.07 0.18 -0.04 1.79 1.97 1a15A1 LYS 56 HG2 0.07 0.01 -0.00 -0.04 1.46 1.50 1a15A1 LYS 56 HG3 0.08 -0.02 -0.16 -0.04 1.46 1.32 1a15A1 LYS 56 HD2 0.02 0.02 0.04 -0.04 1.69 1.74 1a15A1 LYS 56 HD3 0.03 0.01 0.01 -0.04 1.68 1.70 1a15A1 LYS 56 HE2 0.02 -0.06 0.07 -0.04 2.99 2.98 1a15A1 LYS 56 HE3 -0.01 0.04 0.08 -0.04 2.99 3.06 1a15A1 TRP 57 H 0.18 0.11 0.00 -0.55 7.97 7.71 1a15A1 TRP 57 HA 0.03 0.09 0.39 -0.75 4.62 4.38 1a15A1 TRP 57 HB2 0.05 0.03 0.10 -0.04 3.23 3.37 1a15A1 TRP 57 HB3 0.02 0.01 0.12 -0.04 3.23 3.34 1a15A1 TRP 57 HD1 0.00 -0.04 0.09 -0.04 7.22 7.23 1a15A1 TRP 57 HE1 -0.01 0.07 0.07 -0.04 10.20 10.28 1a15A1 TRP 57 HE3 0.03 -0.02 -0.24 -0.04 7.59 7.31 1a15A1 TRP 57 HZ2 -0.06 -0.02 -0.21 -0.04 7.44 7.11 1a15A1 TRP 57 HZ3 -0.61 0.05 -0.13 -0.04 7.13 6.41 1a15A1 TRP 57 HH2 -0.19 0.02 -0.19 -0.04 7.19 6.80 1a15A1 ILE 58 H -0.58 0.16 -0.60 -0.55 8.25 6.68 1a15A1 ILE 58 HA -0.51 0.03 0.29 -0.75 4.18 3.24 1a15A1 ILE 58 HB -0.36 0.29 0.09 -0.04 1.89 1.88 1a15A1 ILE 58 HG12 -1.15 -0.15 -0.05 -0.04 1.49 0.11 1a15A1 ILE 58 HG13 -0.56 0.11 0.01 -0.04 1.21 0.72 1a15A1 ILE 58 HG23 -0.24 -0.00 -0.15 -0.04 0.93 0.50 1a15A1 ILE 58 HD13 -1.29 -0.01 -0.11 -0.04 0.88 -0.57 1a15A1 GLN 59 H -0.10 0.35 -0.08 -0.55 8.47 8.10 1a15A1 GLN 59 HA -0.01 0.05 0.36 -0.75 4.36 4.00 1a15A1 GLN 59 HB2 -0.04 0.06 0.11 -0.04 2.15 2.24 1a15A1 GLN 59 HB3 -0.01 0.10 0.15 -0.04 2.02 2.22 1a15A1 GLN 59 HG2 0.02 -0.02 -0.35 -0.04 2.40 2.01 1a15A1 GLN 59 HG3 -0.00 0.00 -0.01 -0.04 2.39 2.33 1a15A1 GLN 59 HE21 0.01 -0.01 -0.03 -0.04 6.97 6.91 1a15A1 GLN 59 HE22 0.02 -0.02 -0.10 -0.04 7.69 7.56 1a15A1 GLU 60 H 0.08 0.23 -0.18 -0.55 8.60 8.19 1a15A1 GLU 60 HA 0.07 0.05 0.43 -0.75 4.29 4.09 1a15A1 GLU 60 HB2 0.13 0.03 -0.05 -0.04 2.09 2.16 1a15A1 GLU 60 HB3 0.08 0.00 0.07 -0.04 1.99 2.10 1a15A1 GLU 60 HG2 0.09 0.04 0.09 -0.04 2.34 2.51 1a15A1 GLU 60 HG3 0.20 0.14 0.10 -0.04 2.34 2.74 1a15A1 TYR 61 H 0.29 0.43 -0.17 -0.55 8.29 8.30 1a15A1 TYR 61 HA 0.12 0.00 0.37 -0.75 4.56 4.29 1a15A1 TYR 61 HB2 0.37 0.03 0.12 -0.04 3.06 3.55 1a15A1 TYR 61 HB3 0.12 0.17 0.21 -0.04 2.98 3.44 1a15A1 TYR 61 HD2 0.20 0.01 -0.21 -0.04 7.15 7.11 1a15A1 TYR 61 HE2 0.13 0.03 -0.07 -0.04 6.85 6.89 1a15A1 LEU 62 H 0.22 0.66 -0.05 -0.55 8.37 8.65 1a15A1 LEU 62 HA 0.18 0.05 0.40 -0.75 4.35 4.22 1a15A1 LEU 62 HB2 0.06 0.05 0.11 -0.04 1.64 1.82 1a15A1 LEU 62 HB3 0.06 0.01 -0.00 -0.04 1.64 1.66 1a15A1 LEU 62 HG 0.06 0.09 0.01 -0.04 1.64 1.77 1a15A1 LEU 62 HD13 -0.02 -0.02 -0.08 -0.04 0.93 0.76 1a15A1 LEU 62 HD23 0.14 -0.01 -0.04 -0.04 0.89 0.94 1a15A1 GLU 63 H 0.07 0.58 -0.16 -0.55 8.60 8.54 1a15A1 GLU 63 HA 0.02 -0.06 0.35 -0.75 4.29 3.85 1a15A1 GLU 63 HB2 0.03 0.07 0.13 -0.04 2.09 2.28 1a15A1 GLU 63 HB3 0.04 0.07 0.23 -0.04 1.99 2.28 1a15A1 GLU 63 HG2 0.02 -0.00 -0.13 -0.04 2.34 2.19 1a15A1 GLU 63 HG3 0.02 -0.04 0.02 -0.04 2.34 2.29 1a15A1 LYS 64 H 0.03 0.69 -0.12 -0.55 8.42 8.46 1a15A1 LYS 64 HA -0.00 0.00 0.43 -0.75 4.32 4.00 1a15A1 LYS 64 HB2 -0.04 0.13 0.12 -0.04 1.87 2.05 1a15A1 LYS 64 HB3 -0.03 -0.06 0.12 -0.04 1.79 1.78 1a15A1 LYS 64 HG2 0.01 -0.05 0.03 -0.04 1.46 1.40 1a15A1 LYS 64 HG3 0.02 0.12 0.06 -0.04 1.46 1.62 1a15A1 LYS 64 HD2 0.01 -0.01 -0.03 -0.04 1.69 1.62 1a15A1 LYS 64 HD3 -0.01 -0.02 0.02 -0.04 1.68 1.63 1a15A1 LYS 64 HE2 0.01 -0.00 -0.00 -0.04 2.99 2.96 1a15A1 LYS 64 HE3 0.03 -0.03 -0.02 -0.04 2.99 2.93 1a15A1 ALA 65 H -0.00 0.43 -0.61 -0.55 8.40 7.66 1a15A1 ALA 65 HA -0.04 0.05 0.53 -0.75 4.34 4.12 1a15A1 ALA 65 HB3 -0.00 0.07 0.16 -0.04 1.41 1.60 1a15A1 LEU 66 H -0.00 0.19 -0.82 -0.55 8.37 7.19 1a15A1 LEU 66 HA 0.00 -0.00 0.26 -0.75 4.35 3.86 1a15A1 LEU 66 HB2 -0.00 0.20 -0.03 -0.04 1.64 1.76 1a15A1 LEU 66 HB3 -0.00 -0.07 0.20 -0.04 1.64 1.73 1a15A1 LEU 66 HG -0.00 -0.05 0.00 -0.04 1.64 1.54 1a15A1 LEU 66 HD13 -0.00 -0.01 0.05 -0.04 0.93 0.92 1a15A1 LEU 66 HD23 -0.01 0.05 -0.09 -0.04 0.89 0.80 1a15A1 ASN 67 H 0.01 0.24 -0.66 -0.55 8.53 7.58 1a15A1 ASN 67 HA 0.01 0.06 0.27 -0.75 4.76 4.35