============================================================================= 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 11 0.840 6.349 -0.986 5.209 -99.200 -91.000 TYR 20 0.840 -1.061 -9.364 -7.897 -99.200 -91.000 TYR 31 0.840 2.499 1.454 -4.278 -99.200 -91.000 PHE 37 1.000 -0.300 2.216 0.118 -99.200 -91.000 HIS 52 0.900 -8.581 2.660 -6.993 -99.200 -91.000 PHE 53 1.000 -7.703 -2.623 -0.328 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m8bA12 LEU 1 HA 0.01 -0.07 0.11 -0.75 4.35 3.65 1m8bA12 LEU 1 HB3 0.01 -0.02 -0.03 -0.04 1.64 1.55 1m8bA12 LEU 1 HG 0.01 0.00 0.01 -0.04 1.64 1.62 1m8bA12 LEU 1 HD13 0.01 -0.03 0.05 -0.04 0.93 0.91 1m8bA12 LEU 1 HD23 0.01 0.01 0.01 -0.04 0.89 0.88 1m8bA12 LEU 1 HB2 0.01 0.01 0.02 -0.04 1.64 1.63 1m8bA12 ALA 2 H 0.01 0.02 0.04 -0.55 8.40 7.93 1m8bA12 ALA 2 HA 0.01 -0.08 0.34 -0.75 4.34 3.85 1m8bA12 ALA 2 HB3 0.01 0.05 0.01 -0.04 1.41 1.43 1m8bA12 ALA 3 H 0.01 -0.02 -0.17 -0.55 8.40 7.68 1m8bA12 ALA 3 HA 0.01 0.02 0.43 -0.75 4.34 4.04 1m8bA12 ALA 3 HB3 0.01 0.08 -0.11 -0.04 1.41 1.35 1m8bA12 VAL 4 H 0.01 0.07 0.08 -0.55 8.24 7.85 1m8bA12 VAL 4 HA 0.02 0.02 0.37 -0.75 4.13 3.78 1m8bA12 VAL 4 HB 0.07 -0.02 0.11 -0.04 2.12 2.24 1m8bA12 VAL 4 HG13 -0.02 0.01 -0.12 -0.04 0.97 0.80 1m8bA12 VAL 4 HG23 0.14 0.00 0.01 -0.04 0.95 1.06 1m8bA12 SER 5 H 0.00 0.22 0.20 -0.55 8.46 8.34 1m8bA12 SER 5 HA -0.13 0.06 0.53 -0.75 4.49 4.19 1m8bA12 SER 5 HB3 -0.01 0.27 -0.25 -0.04 3.93 3.90 1m8bA12 SER 5 HB2 0.01 -0.09 0.15 -0.04 3.95 3.98 1m8bA12 VAL 6 H -0.10 0.09 0.14 -0.55 8.24 7.82 1m8bA12 VAL 6 HA 0.03 0.18 0.77 -0.75 4.13 4.35 1m8bA12 VAL 6 HB -0.06 -0.01 -0.01 -0.04 2.12 2.00 1m8bA12 VAL 6 HG13 0.05 -0.01 0.01 -0.04 0.97 0.98 1m8bA12 VAL 6 HG23 -0.28 -0.01 -0.12 -0.04 0.95 0.50 1m8bA12 ASP 7 H 0.06 0.15 0.13 -0.55 8.40 8.19 1m8bA12 ASP 7 HA 0.05 0.15 0.68 -0.75 4.63 4.76 1m8bA12 ASP 7 HB3 0.06 -0.01 0.18 -0.04 2.70 2.88 1m8bA12 ASP 7 HB2 0.04 0.06 0.09 -0.04 2.71 2.86 1m8bA12 CYS 8 H 0.06 0.25 0.21 -0.55 8.50 8.47 1m8bA12 CYS 8 HA 0.13 0.19 0.91 -0.75 4.58 5.06 1m8bA12 CYS 8 HB3 -0.14 -0.05 0.18 -0.04 2.97 2.92 1m8bA12 CYS 8 HB2 -0.03 0.12 0.02 -0.04 2.97 3.04 1m8bA12 SER 9 H 0.05 0.02 0.02 -0.55 8.46 8.00 1m8bA12 SER 9 HA 0.04 0.17 0.44 -0.75 4.49 4.38 1m8bA12 SER 9 HB3 0.03 0.08 0.17 -0.04 3.93 4.16 1m8bA12 SER 9 HB2 0.03 -0.03 0.17 -0.04 3.95 4.08 1m8bA12 GLU 10 H 0.10 0.64 0.02 -0.55 8.60 8.82 1m8bA12 GLU 10 HA 0.04 0.11 0.44 -0.75 4.29 4.13 1m8bA12 GLU 10 HB3 0.05 0.07 -0.40 -0.04 1.99 1.66 1m8bA12 GLU 10 HG3 0.05 -0.02 -0.18 -0.04 2.34 2.15 1m8bA12 GLU 10 HB2 0.02 0.00 -0.03 -0.04 2.09 2.05 1m8bA12 GLU 10 HG2 0.04 0.04 -0.39 -0.04 2.34 1.99 1m8bA12 TYR 11 H 0.26 0.07 0.07 -0.55 8.29 8.14 1m8bA12 TYR 11 HA -0.00 -0.14 0.05 -0.75 4.56 3.71 1m8bA12 TYR 11 HB3 -0.02 0.09 -0.04 -0.04 2.98 2.97 1m8bA12 TYR 11 HD2 -0.01 0.07 0.07 -0.04 7.15 7.24 1m8bA12 TYR 11 HE2 0.00 0.02 0.05 -0.04 6.85 6.88 1m8bA12 TYR 11 HB2 -0.01 0.13 0.23 -0.04 3.06 3.36 1m8bA12 PRO 12 HA -0.19 -0.07 0.42 -0.51 4.44 4.09 1m8bA12 PRO 12 HB3 0.10 0.01 0.08 -0.04 2.02 2.18 1m8bA12 PRO 12 HG3 0.03 0.04 0.07 -0.04 2.03 2.13 1m8bA12 PRO 12 HD3 0.05 0.12 0.29 -0.04 3.65 4.07 1m8bA12 PRO 12 HB2 -0.08 0.05 -0.06 -0.04 2.28 2.15 1m8bA12 PRO 12 HG2 -0.01 0.02 0.08 -0.04 2.03 2.08 1m8bA12 PRO 12 HD2 0.01 0.11 0.27 -0.04 3.68 4.02 1m8bA12 LYS 13 H -1.38 0.09 0.16 -0.55 8.42 6.73 1m8bA12 LYS 13 HA -0.22 0.24 0.78 -0.75 4.32 4.36 1m8bA12 LYS 13 HB3 -0.36 -0.03 -0.01 -0.04 1.79 1.35 1m8bA12 LYS 13 HG3 -0.23 0.04 -0.06 -0.04 1.46 1.16 1m8bA12 LYS 13 HD3 0.10 -0.13 0.05 -0.04 1.68 1.67 1m8bA12 LYS 13 HE3 0.01 -0.02 -0.01 -0.04 2.99 2.93 1m8bA12 LYS 13 HB2 -0.18 0.05 0.04 -0.04 1.87 1.75 1m8bA12 LYS 13 HG2 -0.98 -0.08 0.15 -0.04 1.46 0.51 1m8bA12 LYS 13 HD2 0.07 -0.03 0.03 -0.04 1.69 1.72 1m8bA12 LYS 13 HE2 -0.05 0.15 0.05 -0.04 2.99 3.10 1m8bA12 ASP 14 H -0.11 0.21 0.06 -0.55 8.40 8.00 1m8bA12 ASP 14 HA -0.09 0.19 0.78 -0.75 4.63 4.77 1m8bA12 ASP 14 HB3 -0.04 0.00 0.22 -0.04 2.70 2.84 1m8bA12 ASP 14 HB2 -0.05 0.01 0.16 -0.04 2.71 2.78 1m8bA12 ALA 15 H -0.10 0.26 -0.53 -0.55 8.40 7.49 1m8bA12 ALA 15 HA -0.02 0.05 0.40 -0.75 4.34 4.01 1m8bA12 ALA 15 HB3 -0.02 0.02 -0.16 -0.04 1.41 1.21 1m8bA12 CYS 16 H 0.00 0.26 0.15 -0.55 8.50 8.37 1m8bA12 CYS 16 HA 0.03 0.15 0.86 -0.75 4.58 4.87 1m8bA12 CYS 16 HB3 0.05 -0.05 0.16 -0.04 2.97 3.09 1m8bA12 CYS 16 HB2 0.03 0.07 0.00 -0.04 2.97 3.02 1m8bA12 THR 17 H 0.05 0.04 0.17 -0.55 8.28 7.98 1m8bA12 THR 17 HA 0.03 0.22 0.84 -0.75 4.39 4.73 1m8bA12 THR 17 HB 0.03 -0.08 0.16 -0.04 4.32 4.38 1m8bA12 THR 17 HG23 0.03 0.01 -0.05 -0.04 1.22 1.17 1m8bA12 LEU 18 H 0.03 0.07 0.21 -0.55 8.37 8.12 1m8bA12 LEU 18 HA 0.03 0.21 0.81 -0.75 4.35 4.65 1m8bA12 LEU 18 HB3 0.02 0.03 0.05 -0.04 1.64 1.70 1m8bA12 LEU 18 HG 0.02 -0.01 -0.16 -0.04 1.64 1.45 1m8bA12 LEU 18 HD13 0.01 0.00 0.01 -0.04 0.93 0.92 1m8bA12 LEU 18 HD23 0.01 0.01 0.00 -0.04 0.89 0.88 1m8bA12 LEU 18 HB2 0.02 -0.04 0.12 -0.04 1.64 1.70 1m8bA12 GLU 19 H 0.04 -0.11 0.09 -0.55 8.60 8.07 1m8bA12 GLU 19 HA 0.07 0.10 0.39 -0.75 4.29 4.10 1m8bA12 GLU 19 HB3 0.03 0.02 0.11 -0.04 1.99 2.11 1m8bA12 GLU 19 HG3 0.03 0.05 -0.10 -0.04 2.34 2.28 1m8bA12 GLU 19 HB2 0.03 0.08 0.03 -0.04 2.09 2.20 1m8bA12 GLU 19 HG2 0.05 -0.09 -0.06 -0.04 2.34 2.20 1m8bA12 TYR 20 H 0.15 0.16 0.17 -0.55 8.29 8.22 1m8bA12 TYR 20 HA 0.03 0.16 0.91 -0.75 4.56 4.90 1m8bA12 TYR 20 HB3 0.02 -0.03 0.22 -0.04 2.98 3.15 1m8bA12 TYR 20 HD2 0.03 0.09 0.02 -0.04 7.15 7.25 1m8bA12 TYR 20 HE2 0.03 -0.01 -0.00 -0.04 6.85 6.83 1m8bA12 TYR 20 HB2 0.02 0.05 0.04 -0.04 3.06 3.14 1m8bA12 ARG 21 H 0.29 0.40 0.23 -0.55 8.46 8.83 1m8bA12 ARG 21 HA -0.16 0.23 1.03 -0.75 4.34 4.69 1m8bA12 ARG 21 HB3 0.03 0.02 -0.01 -0.04 1.80 1.80 1m8bA12 ARG 21 HG3 -0.01 -0.05 -0.09 -0.04 1.67 1.47 1m8bA12 ARG 21 HD3 -0.10 0.05 0.07 -0.04 3.22 3.20 1m8bA12 ARG 21 HB2 0.08 -0.18 0.15 -0.04 1.90 1.91 1m8bA12 ARG 21 HG2 0.02 -0.10 -0.52 -0.04 1.67 1.03 1m8bA12 ARG 21 HD2 -0.10 -0.04 -0.03 -0.04 3.22 3.01 1m8bA12 PRO 22 HA 0.22 0.39 0.66 -0.51 4.44 5.21 1m8bA12 PRO 22 HB3 0.32 0.06 0.07 -0.04 2.02 2.42 1m8bA12 PRO 22 HG3 -0.58 0.07 0.06 -0.04 2.03 1.53 1m8bA12 PRO 22 HD3 -1.12 0.21 -0.10 -0.04 3.65 2.59 1m8bA12 PRO 22 HB2 0.07 -0.08 -0.07 -0.04 2.28 2.16 1m8bA12 PRO 22 HG2 -0.17 -0.06 0.13 -0.04 2.03 1.89 1m8bA12 PRO 22 HD2 -0.29 0.07 0.23 -0.04 3.68 3.65 1m8bA12 LEU 23 H 0.13 0.56 0.22 -0.55 8.37 8.72 1m8bA12 LEU 23 HA -0.01 0.16 0.52 -0.75 4.35 4.27 1m8bA12 LEU 23 HB3 0.07 -0.04 -0.06 -0.04 1.64 1.56 1m8bA12 LEU 23 HG 0.09 0.09 -0.31 -0.04 1.64 1.47 1m8bA12 LEU 23 HD13 -0.06 -0.05 -0.19 -0.04 0.93 0.59 1m8bA12 LEU 23 HD23 -0.04 -0.01 -0.23 -0.04 0.89 0.56 1m8bA12 LEU 23 HB2 -0.26 0.19 -0.01 -0.04 1.64 1.51 1m8bA12 CYS 24 H -0.34 0.57 0.14 -0.55 8.50 8.33 1m8bA12 CYS 24 HA -0.07 0.13 0.78 -0.75 4.58 4.67 1m8bA12 CYS 24 HB3 -0.79 0.08 0.01 -0.04 2.97 2.23 1m8bA12 CYS 24 HB2 -0.17 -0.08 -0.07 -0.04 2.97 2.61 1m8bA12 GLY 25 H 0.03 0.15 0.14 -0.55 8.43 8.20 1m8bA12 GLY 25 HA2 0.21 0.10 0.84 -0.51 4.01 4.64 1m8bA12 GLY 25 HA3 0.30 0.00 0.40 -0.51 4.01 4.20 1m8bA12 SER 26 H 0.12 0.48 0.30 -0.55 8.46 8.82 1m8bA12 SER 26 HA 0.04 0.17 0.55 -0.75 4.49 4.49 1m8bA12 SER 26 HB3 0.05 -0.18 0.23 -0.04 3.93 3.98 1m8bA12 SER 26 HB2 0.04 0.11 0.06 -0.04 3.95 4.13 1m8bA12 ASP 27 H 0.06 -0.05 -0.16 -0.55 8.40 7.70 1m8bA12 ASP 27 HA 0.01 0.27 0.67 -0.75 4.63 4.83 1m8bA12 ASP 27 HB3 0.01 0.03 0.03 -0.04 2.70 2.73 1m8bA12 ASP 27 HB2 0.00 0.08 0.09 -0.04 2.71 2.83 1m8bA12 ASN 28 H 0.02 0.20 -0.63 -0.55 8.53 7.57 1m8bA12 ASN 28 HA -0.00 0.09 0.21 -0.75 4.76 4.31 1m8bA12 ASN 28 HB3 -0.01 0.18 0.40 -0.04 2.79 3.32 1m8bA12 ASN 28 HD21 -0.00 -0.02 0.05 -0.04 7.03 7.02 1m8bA12 ASN 28 HD22 -0.03 -0.03 0.23 -0.04 7.74 7.88 1m8bA12 ASN 28 HB2 0.00 0.03 -0.33 -0.04 2.88 2.54 1m8bA12 LYS 29 H -0.02 -0.09 -0.06 -0.55 8.42 7.69 1m8bA12 LYS 29 HA -0.19 0.27 0.91 -0.75 4.32 4.55 1m8bA12 LYS 29 HB3 -0.60 -0.05 -0.00 -0.04 1.79 1.10 1m8bA12 LYS 29 HG3 -0.12 0.08 -0.10 -0.04 1.46 1.28 1m8bA12 LYS 29 HD3 -0.66 -0.06 -0.13 -0.04 1.68 0.79 1m8bA12 LYS 29 HE3 0.02 0.00 -0.04 -0.04 2.99 2.92 1m8bA12 LYS 29 HB2 -0.08 -0.05 -0.10 -0.04 1.87 1.60 1m8bA12 LYS 29 HG2 -0.29 0.05 -0.01 -0.04 1.46 1.16 1m8bA12 LYS 29 HD2 0.01 -0.00 -0.06 -0.04 1.69 1.59 1m8bA12 LYS 29 HE2 -0.06 0.04 -0.04 -0.04 2.99 2.89 1m8bA12 THR 30 H -0.19 0.26 0.10 -0.55 8.28 7.90 1m8bA12 THR 30 HA -0.08 0.29 0.86 -0.75 4.39 4.71 1m8bA12 THR 30 HB -0.06 0.04 0.16 -0.04 4.32 4.41 1m8bA12 THR 30 HG23 0.03 0.01 -0.16 -0.04 1.22 1.05 1m8bA12 TYR 31 H 0.16 0.67 0.37 -0.55 8.29 8.94 1m8bA12 TYR 31 HA 0.06 0.16 0.74 -0.75 4.56 4.78 1m8bA12 TYR 31 HB3 0.12 -0.17 0.12 -0.04 2.98 3.00 1m8bA12 TYR 31 HD2 0.14 0.02 -0.16 -0.04 7.15 7.12 1m8bA12 TYR 31 HE2 0.07 -0.02 -0.06 -0.04 6.85 6.80 1m8bA12 TYR 31 HB2 0.12 0.06 0.04 -0.04 3.06 3.24 1m8bA12 GLY 32 H 0.22 0.06 0.20 -0.55 8.43 8.36 1m8bA12 GLY 32 HA2 0.35 0.15 0.57 -0.51 4.01 4.57 1m8bA12 GLY 32 HA3 0.11 0.05 0.29 -0.51 4.01 3.95 1m8bA12 ASN 33 H 0.20 -0.00 0.18 -0.55 8.53 8.36 1m8bA12 ASN 33 HA 0.16 0.42 0.85 -0.75 4.76 5.43 1m8bA12 ASN 33 HB3 0.11 -0.17 0.18 -0.04 2.79 2.87 1m8bA12 ASN 33 HD21 0.09 -0.25 0.03 -0.04 7.03 6.86 1m8bA12 ASN 33 HD22 0.10 0.83 -0.02 -0.04 7.74 8.61 1m8bA12 ASN 33 HB2 0.12 -0.08 0.07 -0.04 2.88 2.95 1m8bA12 LYS 34 H 0.10 0.27 0.17 -0.55 8.42 8.40 1m8bA12 LYS 34 HA 0.03 0.11 0.45 -0.75 4.32 4.16 1m8bA12 LYS 34 HB3 0.07 0.07 0.11 -0.04 1.79 2.00 1m8bA12 LYS 34 HG3 0.11 0.09 -0.05 -0.04 1.46 1.56 1m8bA12 LYS 34 HD3 0.08 -0.09 0.05 -0.04 1.68 1.69 1m8bA12 LYS 34 HE3 0.09 0.05 -0.01 -0.04 2.99 3.08 1m8bA12 LYS 34 HB2 0.02 0.03 0.09 -0.04 1.87 1.97 1m8bA12 LYS 34 HG2 0.14 0.01 -0.39 -0.04 1.46 1.17 1m8bA12 LYS 34 HD2 0.07 0.04 0.04 -0.04 1.69 1.80 1m8bA12 LYS 34 HE2 0.07 0.01 -0.01 -0.04 2.99 3.01 1m8bA12 CYS 35 H 0.12 0.03 -0.28 -0.55 8.50 7.82 1m8bA12 CYS 35 HA 0.31 0.17 0.48 -0.75 4.58 4.79 1m8bA12 CYS 35 HB3 0.16 0.11 -0.04 -0.04 2.97 3.16 1m8bA12 CYS 35 HB2 0.12 -0.06 0.12 -0.04 2.97 3.10 1m8bA12 ASN 36 H 0.11 0.03 -0.11 -0.55 8.53 8.01 1m8bA12 ASN 36 HA 0.07 0.16 0.38 -0.75 4.76 4.62 1m8bA12 ASN 36 HB3 0.33 0.09 0.00 -0.04 2.79 3.17 1m8bA12 ASN 36 HD21 0.11 -0.16 0.09 -0.04 7.03 7.02 1m8bA12 ASN 36 HD22 0.08 0.13 0.02 -0.04 7.74 7.93 1m8bA12 ASN 36 HB2 0.20 -0.14 0.23 -0.04 2.88 3.12 1m8bA12 PHE 37 H -0.06 0.41 -0.14 -0.55 8.34 7.99 1m8bA12 PHE 37 HA -2.63 0.09 0.35 -0.75 4.62 1.68 1m8bA12 PHE 37 HB3 -0.33 -0.04 0.15 -0.04 3.06 2.79 1m8bA12 PHE 37 HD2 -0.22 0.03 -0.10 -0.04 7.28 6.95 1m8bA12 PHE 37 HE2 -0.10 0.01 -0.29 -0.04 7.38 6.96 1m8bA12 PHE 37 HZ -0.11 -0.11 -0.06 -0.04 7.32 7.00 1m8bA12 PHE 37 HB2 -0.63 0.04 0.02 -0.04 3.15 2.53 1m8bA12 CYS 38 H -0.02 0.66 -0.07 -0.55 8.50 8.52 1m8bA12 CYS 38 HA -0.60 0.02 0.40 -0.75 4.58 3.64 1m8bA12 CYS 38 HB3 -1.13 -0.05 0.09 -0.04 2.97 1.83 1m8bA12 CYS 38 HB2 -0.37 0.20 0.26 -0.04 2.97 3.02 1m8bA12 ASN 39 H -0.37 0.46 -0.52 -0.55 8.53 7.56 1m8bA12 ASN 39 HA -0.24 -0.02 0.38 -0.75 4.76 4.12 1m8bA12 ASN 39 HB3 -0.00 -0.01 -0.03 -0.04 2.79 2.70 1m8bA12 ASN 39 HD21 0.17 -0.00 0.02 -0.04 7.03 7.17 1m8bA12 ASN 39 HD22 0.10 0.01 0.04 -0.04 7.74 7.85 1m8bA12 ASN 39 HB2 -0.03 0.06 0.30 -0.04 2.88 3.17 1m8bA12 ALA 40 H -0.36 0.44 -0.25 -0.55 8.40 7.68 1m8bA12 ALA 40 HA -0.08 0.09 0.59 -0.75 4.34 4.18 1m8bA12 ALA 40 HB3 -0.01 0.00 0.08 -0.04 1.41 1.44 1m8bA12 VAL 41 H -0.58 0.42 -0.10 -0.55 8.24 7.43 1m8bA12 VAL 41 HA -0.32 -0.04 0.52 -0.75 4.13 3.54 1m8bA12 VAL 41 HB -0.54 -0.05 0.25 -0.04 2.12 1.74 1m8bA12 VAL 41 HG13 -0.23 -0.04 -0.09 -0.04 0.97 0.57 1m8bA12 VAL 41 HG23 -1.53 -0.04 -0.25 -0.04 0.95 -0.91 1m8bA12 VAL 42 H -0.36 0.96 0.19 -0.55 8.24 8.47 1m8bA12 VAL 42 HA -0.09 0.05 0.30 -0.75 4.13 3.64 1m8bA12 VAL 42 HB -0.29 0.10 0.15 -0.04 2.12 2.03 1m8bA12 VAL 42 HG13 0.08 0.00 -0.19 -0.04 0.97 0.83 1m8bA12 VAL 42 HG23 0.05 0.03 -0.05 -0.04 0.95 0.93 1m8bA12 GLU 43 H -0.14 0.24 -0.64 -0.55 8.60 7.52 1m8bA12 GLU 43 HA -0.03 0.06 0.45 -0.75 4.29 4.02 1m8bA12 GLU 43 HB3 -0.03 -0.06 0.04 -0.04 1.99 1.89 1m8bA12 GLU 43 HG3 -0.01 0.05 0.10 -0.04 2.34 2.43 1m8bA12 GLU 43 HB2 -0.07 0.05 0.27 -0.04 2.09 2.30 1m8bA12 GLU 43 HG2 -0.00 -0.09 0.06 -0.04 2.34 2.27 1m8bA12 SER 44 H -0.10 0.34 -0.42 -0.55 8.46 7.73 1m8bA12 SER 44 HA -0.04 0.19 0.77 -0.75 4.49 4.65 1m8bA12 SER 44 HB3 -0.08 -0.36 0.31 -0.04 3.93 3.76 1m8bA12 SER 44 HB2 -0.08 0.31 0.25 -0.04 3.95 4.39 1m8bA12 ASN 45 H -0.04 0.38 -0.75 -0.55 8.53 7.57 1m8bA12 ASN 45 HA -0.03 0.09 0.27 -0.75 4.76 4.35 1m8bA12 ASN 45 HB3 -0.02 0.13 0.15 -0.04 2.79 3.00 1m8bA12 ASN 45 HD21 -0.01 0.01 0.00 -0.04 7.03 6.99 1m8bA12 ASN 45 HD22 -0.01 -0.03 0.02 -0.04 7.74 7.68 1m8bA12 ASN 45 HB2 -0.02 -0.04 -0.24 -0.04 2.88 2.54 1m8bA12 GLY 46 H -0.08 0.53 -0.42 -0.55 8.43 7.91 1m8bA12 GLY 46 HA2 -0.12 -0.13 -0.10 -0.51 4.01 3.15 1m8bA12 GLY 46 HA3 -0.05 0.06 0.38 -0.51 4.01 3.88 1m8bA12 THR 47 H -0.07 0.27 -0.17 -0.55 8.28 7.76 1m8bA12 THR 47 HA -0.03 0.14 0.57 -0.75 4.39 4.32 1m8bA12 THR 47 HB -0.02 -0.08 0.03 -0.04 4.32 4.21 1m8bA12 THR 47 HG23 -0.03 -0.03 -0.03 -0.04 1.22 1.09 1m8bA12 LEU 48 H -0.10 0.06 0.04 -0.55 8.37 7.82 1m8bA12 LEU 48 HA -0.03 0.04 0.50 -0.75 4.35 4.11 1m8bA12 LEU 48 HB3 -0.23 -0.02 0.03 -0.04 1.64 1.38 1m8bA12 LEU 48 HG 0.02 0.02 -0.06 -0.04 1.64 1.58 1m8bA12 LEU 48 HD13 -0.33 -0.00 -0.31 -0.04 0.93 0.24 1m8bA12 LEU 48 HD23 0.06 -0.04 0.11 -0.04 0.89 0.98 1m8bA12 LEU 48 HB2 -0.07 0.07 0.06 -0.04 1.64 1.65 1m8bA12 THR 49 H 0.03 0.13 0.24 -0.55 8.28 8.13 1m8bA12 THR 49 HA 0.14 0.16 0.86 -0.75 4.39 4.80 1m8bA12 THR 49 HB 0.05 0.08 0.04 -0.04 4.32 4.46 1m8bA12 THR 49 HG23 0.01 0.03 -0.20 -0.04 1.22 1.02 1m8bA12 LEU 50 H 0.24 0.13 0.14 -0.55 8.37 8.33 1m8bA12 LEU 50 HA 0.08 -0.03 0.52 -0.75 4.35 4.16 1m8bA12 LEU 50 HB3 -0.28 -0.02 0.15 -0.04 1.64 1.44 1m8bA12 LEU 50 HG -0.49 0.12 -0.24 -0.04 1.64 0.99 1m8bA12 LEU 50 HD13 -0.98 -0.02 -0.17 -0.04 0.93 -0.28 1m8bA12 LEU 50 HD23 -0.71 -0.00 -0.45 -0.04 0.89 -0.30 1m8bA12 LEU 50 HB2 -1.08 -0.08 0.04 -0.04 1.64 0.48 1m8bA12 SER 51 H -0.07 0.29 0.36 -0.55 8.46 8.50 1m8bA12 SER 51 HA 0.01 0.16 0.53 -0.75 4.49 4.43 1m8bA12 SER 51 HB3 0.04 -0.02 -0.16 -0.04 3.93 3.75 1m8bA12 SER 51 HB2 -0.04 -0.05 -0.46 -0.04 3.95 3.36 1m8bA12 HIS 52 H -0.35 0.47 0.22 -0.55 8.41 8.20 1m8bA12 HIS 52 HA -0.22 0.05 0.33 -0.75 4.63 4.03 1m8bA12 HIS 52 HB3 -0.04 0.23 0.00 -0.04 3.20 3.35 1m8bA12 HIS 52 HD2 0.02 0.43 -0.23 -0.04 6.97 7.14 1m8bA12 HIS 52 HE1 -0.00 -0.05 -0.08 -0.04 7.75 7.58 1m8bA12 HIS 52 HB2 -0.01 -0.03 0.14 -0.04 3.26 3.32 1m8bA12 PHE 53 H 0.18 0.12 0.13 -0.55 8.34 8.22 1m8bA12 PHE 53 HA -0.06 0.06 0.78 -0.75 4.62 4.64 1m8bA12 PHE 53 HB3 -0.02 0.05 0.03 -0.04 3.06 3.07 1m8bA12 PHE 53 HD2 -0.04 0.04 -0.05 -0.04 7.28 7.19 1m8bA12 PHE 53 HE2 -0.07 -0.03 -0.10 -0.04 7.38 7.14 1m8bA12 PHE 53 HZ -0.07 -0.01 -0.13 -0.04 7.32 7.07 1m8bA12 PHE 53 HB2 0.01 -0.00 0.10 -0.04 3.15 3.21 1m8bA12 GLY 54 H 0.15 0.68 0.38 -0.55 8.43 9.10 1m8bA12 GLY 54 HA2 0.04 -0.03 0.37 -0.51 4.01 3.87 1m8bA12 GLY 54 HA3 0.09 0.11 0.49 -0.51 4.01 4.20 1m8bA12 LYS 55 H 0.04 0.06 0.03 -0.55 8.42 7.99 1m8bA12 LYS 55 HA 0.05 -0.09 0.17 -0.75 4.32 3.69 1m8bA12 LYS 55 HB3 0.05 0.07 -0.04 -0.04 1.79 1.83 1m8bA12 LYS 55 HG3 0.08 0.02 0.03 -0.04 1.46 1.54 1m8bA12 LYS 55 HD3 0.10 -0.01 -0.05 -0.04 1.68 1.68 1m8bA12 LYS 55 HE3 0.15 -0.01 -0.01 -0.04 2.99 3.07 1m8bA12 LYS 55 HB2 0.05 0.02 0.05 -0.04 1.87 1.94 1m8bA12 LYS 55 HG2 0.08 -0.08 0.04 -0.04 1.46 1.45 1m8bA12 LYS 55 HD2 0.05 0.02 -0.02 -0.04 1.69 1.71 1m8bA12 LYS 55 HE2 0.07 0.00 -0.03 -0.04 2.99 3.00 1m8bA12 CYS 56 H 0.02 -0.03 -0.04 -0.55 8.50 7.91 1m8bA12 CYS 56 HA 0.19 0.14 0.09 -0.75 4.58 4.24 1m8bA12 CYS 56 HB3 0.05 0.05 0.01 -0.04 2.97 3.04 1m8bA12 CYS 56 HB2 0.01 -0.06 0.03 -0.04 2.97 2.92