============================================================================= 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 -3.769 3.384 8.984 -99.200 -91.000 TYR 20 0.840 0.120 -9.533 6.837 -99.200 -91.000 TYR 31 0.840 3.638 -2.499 -2.560 -99.200 -91.000 PHE 37 1.000 -0.132 0.587 -2.651 -99.200 -91.000 HIS 52 0.900 -3.926 -8.195 -6.924 -99.200 -91.000 PHE 53 1.000 -7.840 -3.873 -0.146 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1m8cA12 LEU 1 HA 0.01 -0.12 0.16 -0.75 4.35 3.64 1m8cA12 LEU 1 HB3 0.01 -0.06 0.07 -0.04 1.64 1.63 1m8cA12 LEU 1 HG 0.02 0.18 0.06 -0.04 1.64 1.86 1m8cA12 LEU 1 HD13 0.01 -0.02 0.04 -0.04 0.93 0.92 1m8cA12 LEU 1 HD23 0.01 -0.01 0.03 -0.04 0.89 0.88 1m8cA12 LEU 1 HB2 0.01 -0.05 0.10 -0.04 1.64 1.66 1m8cA12 ALA 2 H 0.01 0.03 0.07 -0.55 8.40 7.96 1m8cA12 ALA 2 HA 0.01 -0.04 0.26 -0.75 4.34 3.82 1m8cA12 ALA 2 HB3 0.01 -0.04 -0.03 -0.04 1.41 1.31 1m8cA12 ALA 3 H 0.02 -0.05 0.14 -0.55 8.40 7.96 1m8cA12 ALA 3 HA 0.03 -0.12 0.43 -0.75 4.34 3.93 1m8cA12 ALA 3 HB3 0.03 0.04 0.03 -0.04 1.41 1.46 1m8cA12 VAL 4 H 0.06 -0.05 0.06 -0.55 8.24 7.76 1m8cA12 VAL 4 HA 0.15 -0.07 0.29 -0.75 4.13 3.75 1m8cA12 VAL 4 HB 0.08 -0.10 -0.08 -0.04 2.12 1.98 1m8cA12 VAL 4 HG13 0.07 0.11 -0.36 -0.04 0.97 0.75 1m8cA12 VAL 4 HG23 0.03 0.04 -0.05 -0.04 0.95 0.93 1m8cA12 SER 5 H 0.05 0.11 -0.02 -0.55 8.46 8.06 1m8cA12 SER 5 HA 0.01 0.11 0.37 -0.75 4.49 4.23 1m8cA12 SER 5 HB3 0.04 0.26 -0.38 -0.04 3.93 3.80 1m8cA12 SER 5 HB2 0.03 0.02 -0.00 -0.04 3.95 3.95 1m8cA12 VAL 6 H -0.03 0.29 0.09 -0.55 8.24 8.04 1m8cA12 VAL 6 HA -0.19 0.16 0.94 -0.75 4.13 4.29 1m8cA12 VAL 6 HB -0.10 0.03 0.01 -0.04 2.12 2.02 1m8cA12 VAL 6 HG13 -0.31 -0.01 -0.18 -0.04 0.97 0.43 1m8cA12 VAL 6 HG23 -0.90 0.02 -0.23 -0.04 0.95 -0.20 1m8cA12 ASP 7 H -0.06 0.20 0.10 -0.55 8.40 8.09 1m8cA12 ASP 7 HA 0.03 0.18 0.84 -0.75 4.63 4.92 1m8cA12 ASP 7 HB3 0.10 0.04 0.11 -0.04 2.70 2.91 1m8cA12 ASP 7 HB2 0.05 0.08 0.00 -0.04 2.71 2.80 1m8cA12 CYS 8 H 0.05 0.18 0.15 -0.55 8.50 8.33 1m8cA12 CYS 8 HA 0.10 0.25 0.73 -0.75 4.58 4.91 1m8cA12 CYS 8 HB3 0.04 0.06 -0.04 -0.04 2.97 2.99 1m8cA12 CYS 8 HB2 0.05 0.01 -0.19 -0.04 2.97 2.80 1m8cA12 SER 9 H 0.06 -0.00 0.06 -0.55 8.46 8.03 1m8cA12 SER 9 HA 0.03 0.22 0.67 -0.75 4.49 4.65 1m8cA12 SER 9 HB3 0.02 -0.01 0.09 -0.04 3.93 3.99 1m8cA12 SER 9 HB2 0.01 0.07 0.08 -0.04 3.95 4.07 1m8cA12 GLU 10 H 0.07 0.00 -0.24 -0.55 8.60 7.88 1m8cA12 GLU 10 HA -0.06 0.27 0.89 -0.75 4.29 4.63 1m8cA12 GLU 10 HB3 -0.17 0.05 0.12 -0.04 1.99 1.95 1m8cA12 GLU 10 HG3 -0.03 0.02 -0.06 -0.04 2.34 2.23 1m8cA12 GLU 10 HB2 -0.09 -0.02 0.11 -0.04 2.09 2.05 1m8cA12 GLU 10 HG2 -0.01 -0.18 -0.41 -0.04 2.34 1.70 1m8cA12 TYR 11 H 0.06 0.18 -0.55 -0.55 8.29 7.44 1m8cA12 TYR 11 HA 0.00 0.25 0.42 -0.75 4.56 4.47 1m8cA12 TYR 11 HB3 -0.00 -0.09 0.12 -0.04 2.98 2.96 1m8cA12 TYR 11 HD2 -0.00 -0.04 -0.01 -0.04 7.15 7.05 1m8cA12 TYR 11 HE2 -0.00 -0.06 0.03 -0.04 6.85 6.78 1m8cA12 TYR 11 HB2 -0.00 -0.14 -0.37 -0.04 3.06 2.50 1m8cA12 PRO 12 HA 0.05 0.15 0.52 -0.51 4.44 4.66 1m8cA12 PRO 12 HB3 0.02 0.11 0.06 -0.04 2.02 2.17 1m8cA12 PRO 12 HG3 0.00 0.10 -0.01 -0.04 2.03 2.08 1m8cA12 PRO 12 HD3 -0.01 0.06 0.00 -0.04 3.65 3.66 1m8cA12 PRO 12 HB2 0.03 -0.16 -0.04 -0.04 2.28 2.06 1m8cA12 PRO 12 HG2 0.01 0.04 -0.10 -0.04 2.03 1.95 1m8cA12 PRO 12 HD2 0.01 0.31 0.13 -0.04 3.68 4.09 1m8cA12 LYS 13 H 0.04 0.22 0.13 -0.55 8.42 8.25 1m8cA12 LYS 13 HA 0.05 0.08 0.29 -0.75 4.32 3.99 1m8cA12 LYS 13 HB3 0.02 0.04 -0.04 -0.04 1.79 1.78 1m8cA12 LYS 13 HG3 0.03 0.04 -0.05 -0.04 1.46 1.44 1m8cA12 LYS 13 HD3 0.02 0.03 -0.03 -0.04 1.68 1.65 1m8cA12 LYS 13 HE3 0.03 -0.02 0.02 -0.04 2.99 2.97 1m8cA12 LYS 13 HB2 0.03 0.03 0.13 -0.04 1.87 2.02 1m8cA12 LYS 13 HG2 0.03 -0.02 0.03 -0.04 1.46 1.46 1m8cA12 LYS 13 HD2 0.02 0.00 -0.03 -0.04 1.69 1.65 1m8cA12 LYS 13 HE2 0.02 0.01 -0.03 -0.04 2.99 2.95 1m8cA12 ASP 14 H 0.03 0.01 -0.66 -0.55 8.40 7.23 1m8cA12 ASP 14 HA 0.02 0.18 0.64 -0.75 4.63 4.72 1m8cA12 ASP 14 HB3 0.01 0.04 0.04 -0.04 2.70 2.76 1m8cA12 ASP 14 HB2 0.02 -0.06 0.00 -0.04 2.71 2.63 1m8cA12 ALA 15 H 0.05 0.52 -0.70 -0.55 8.40 7.72 1m8cA12 ALA 15 HA 0.04 -0.01 0.36 -0.75 4.34 3.98 1m8cA12 ALA 15 HB3 0.01 0.04 0.01 -0.04 1.41 1.43 1m8cA12 CYS 16 H 0.07 0.09 -0.08 -0.55 8.50 8.03 1m8cA12 CYS 16 HA 0.19 0.09 0.38 -0.75 4.58 4.48 1m8cA12 CYS 16 HB3 0.28 0.29 -0.00 -0.04 2.97 3.50 1m8cA12 CYS 16 HB2 0.08 -0.09 0.15 -0.04 2.97 3.07 1m8cA12 THR 17 H 0.07 0.19 0.15 -0.55 8.28 8.15 1m8cA12 THR 17 HA 0.05 0.23 0.91 -0.75 4.39 4.83 1m8cA12 THR 17 HB 0.03 0.02 0.06 -0.04 4.32 4.39 1m8cA12 THR 17 HG23 0.04 -0.04 -0.19 -0.04 1.22 0.99 1m8cA12 LEU 18 H 0.04 0.18 0.03 -0.55 8.37 8.07 1m8cA12 LEU 18 HA 0.04 0.03 0.38 -0.75 4.35 4.05 1m8cA12 LEU 18 HB3 0.05 0.07 0.28 -0.04 1.64 1.99 1m8cA12 LEU 18 HG 0.03 -0.02 0.07 -0.04 1.64 1.68 1m8cA12 LEU 18 HD13 0.02 -0.00 -0.03 -0.04 0.93 0.88 1m8cA12 LEU 18 HD23 0.03 0.01 -0.01 -0.04 0.89 0.88 1m8cA12 LEU 18 HB2 0.04 -0.03 -0.44 -0.04 1.64 1.17 1m8cA12 GLU 19 H 0.06 0.43 -0.60 -0.55 8.60 7.95 1m8cA12 GLU 19 HA 0.06 0.06 0.43 -0.75 4.29 4.08 1m8cA12 GLU 19 HB3 -0.02 -0.01 -0.03 -0.04 1.99 1.90 1m8cA12 GLU 19 HG3 0.04 0.03 0.01 -0.04 2.34 2.37 1m8cA12 GLU 19 HB2 0.05 -0.01 0.03 -0.04 2.09 2.12 1m8cA12 GLU 19 HG2 0.07 0.01 0.00 -0.04 2.34 2.37 1m8cA12 TYR 20 H 0.15 0.23 0.30 -0.55 8.29 8.42 1m8cA12 TYR 20 HA -0.01 0.12 0.80 -0.75 4.56 4.71 1m8cA12 TYR 20 HB3 0.00 0.01 0.25 -0.04 2.98 3.20 1m8cA12 TYR 20 HD2 0.00 0.10 0.06 -0.04 7.15 7.28 1m8cA12 TYR 20 HE2 0.01 -0.04 -0.00 -0.04 6.85 6.78 1m8cA12 TYR 20 HB2 0.00 -0.03 0.06 -0.04 3.06 3.06 1m8cA12 ARG 21 H -0.08 0.40 0.28 -0.55 8.46 8.51 1m8cA12 ARG 21 HA -0.46 0.22 0.96 -0.75 4.34 4.31 1m8cA12 ARG 21 HB3 -0.21 0.02 -0.07 -0.04 1.80 1.51 1m8cA12 ARG 21 HG3 -0.17 0.20 -0.09 -0.04 1.67 1.57 1m8cA12 ARG 21 HD3 -0.18 -0.07 -0.09 -0.04 3.22 2.84 1m8cA12 ARG 21 HB2 -0.19 -0.14 0.05 -0.04 1.90 1.58 1m8cA12 ARG 21 HG2 -0.09 -0.01 -0.02 -0.04 1.67 1.51 1m8cA12 ARG 21 HD2 -0.10 -0.04 -0.42 -0.04 3.22 2.62 1m8cA12 PRO 22 HA 0.01 0.33 0.58 -0.51 4.44 4.85 1m8cA12 PRO 22 HB3 0.14 0.04 0.07 -0.04 2.02 2.23 1m8cA12 PRO 22 HG3 -0.14 0.06 0.07 -0.04 2.03 1.98 1m8cA12 PRO 22 HD3 -1.23 0.22 0.03 -0.04 3.65 2.63 1m8cA12 PRO 22 HB2 0.02 -0.11 -0.19 -0.04 2.28 1.96 1m8cA12 PRO 22 HG2 -0.09 -0.04 0.13 -0.04 2.03 1.98 1m8cA12 PRO 22 HD2 -0.33 0.08 0.23 -0.04 3.68 3.62 1m8cA12 LEU 23 H 0.04 0.48 0.16 -0.55 8.37 8.51 1m8cA12 LEU 23 HA -0.14 0.23 0.39 -0.75 4.35 4.08 1m8cA12 LEU 23 HB3 -0.45 0.06 -0.22 -0.04 1.64 0.99 1m8cA12 LEU 23 HG 0.02 -0.06 -0.22 -0.04 1.64 1.33 1m8cA12 LEU 23 HD13 -1.13 -0.02 -0.16 -0.04 0.93 -0.42 1m8cA12 LEU 23 HD23 -0.14 -0.06 -0.54 -0.04 0.89 0.11 1m8cA12 LEU 23 HB2 -0.46 0.10 0.06 -0.04 1.64 1.30 1m8cA12 CYS 24 H -0.24 0.73 0.24 -0.55 8.50 8.68 1m8cA12 CYS 24 HA 0.07 0.34 1.07 -0.75 4.58 5.30 1m8cA12 CYS 24 HB3 -1.07 0.11 -0.02 -0.04 2.97 1.95 1m8cA12 CYS 24 HB2 -0.19 -0.08 -0.23 -0.04 2.97 2.44 1m8cA12 GLY 25 H 0.20 0.35 0.31 -0.55 8.43 8.74 1m8cA12 GLY 25 HA2 0.32 0.29 1.05 -0.51 4.01 5.16 1m8cA12 GLY 25 HA3 0.33 0.02 0.43 -0.51 4.01 4.29 1m8cA12 SER 26 H 0.10 0.49 0.04 -0.55 8.46 8.54 1m8cA12 SER 26 HA 0.08 0.14 0.31 -0.75 4.49 4.27 1m8cA12 SER 26 HB3 0.04 -0.18 0.08 -0.04 3.93 3.83 1m8cA12 SER 26 HB2 0.06 0.08 -0.06 -0.04 3.95 3.99 1m8cA12 ASP 27 H 0.06 -0.07 -0.53 -0.55 8.40 7.32 1m8cA12 ASP 27 HA 0.02 0.24 0.64 -0.75 4.63 4.79 1m8cA12 ASP 27 HB3 0.01 0.03 0.02 -0.04 2.70 2.72 1m8cA12 ASP 27 HB2 0.01 0.07 0.07 -0.04 2.71 2.81 1m8cA12 ASN 28 H 0.06 0.62 -0.28 -0.55 8.53 8.38 1m8cA12 ASN 28 HA 0.05 0.09 0.29 -0.75 4.76 4.43 1m8cA12 ASN 28 HB3 0.01 0.07 0.36 -0.04 2.79 3.18 1m8cA12 ASN 28 HD21 0.01 -0.00 0.13 -0.04 7.03 7.12 1m8cA12 ASN 28 HD22 0.03 -0.03 0.05 -0.04 7.74 7.74 1m8cA12 ASN 28 HB2 0.03 0.03 -0.40 -0.04 2.88 2.51 1m8cA12 LYS 29 H 0.03 -0.11 -0.03 -0.55 8.42 7.75 1m8cA12 LYS 29 HA -0.18 0.19 0.65 -0.75 4.32 4.23 1m8cA12 LYS 29 HB3 -0.90 0.04 -0.11 -0.04 1.79 0.78 1m8cA12 LYS 29 HG3 -0.08 0.05 -0.12 -0.04 1.46 1.27 1m8cA12 LYS 29 HD3 -0.19 0.01 -0.06 -0.04 1.68 1.39 1m8cA12 LYS 29 HE3 -0.02 0.02 -0.03 -0.04 2.99 2.91 1m8cA12 LYS 29 HB2 -0.02 -0.12 0.03 -0.04 1.87 1.72 1m8cA12 LYS 29 HG2 -0.20 0.03 0.02 -0.04 1.46 1.27 1m8cA12 LYS 29 HD2 0.01 -0.03 -0.06 -0.04 1.69 1.57 1m8cA12 LYS 29 HE2 -0.05 0.03 -0.03 -0.04 2.99 2.89 1m8cA12 THR 30 H -0.27 0.19 0.17 -0.55 8.28 7.83 1m8cA12 THR 30 HA -0.11 0.22 0.89 -0.75 4.39 4.63 1m8cA12 THR 30 HB -0.10 0.02 0.19 -0.04 4.32 4.39 1m8cA12 THR 30 HG23 -0.01 -0.02 -0.13 -0.04 1.22 1.02 1m8cA12 TYR 31 H 0.12 0.81 0.36 -0.55 8.29 9.03 1m8cA12 TYR 31 HA 0.04 0.15 0.93 -0.75 4.56 4.92 1m8cA12 TYR 31 HB3 0.08 -0.06 0.06 -0.04 2.98 3.03 1m8cA12 TYR 31 HD2 0.10 0.13 -0.24 -0.04 7.15 7.09 1m8cA12 TYR 31 HE2 -0.03 -0.06 -0.06 -0.04 6.85 6.67 1m8cA12 TYR 31 HB2 0.06 0.11 0.04 -0.04 3.06 3.23 1m8cA12 GLY 32 H 0.17 0.09 0.19 -0.55 8.43 8.33 1m8cA12 GLY 32 HA2 0.26 0.15 0.69 -0.51 4.01 4.60 1m8cA12 GLY 32 HA3 0.19 0.04 0.26 -0.51 4.01 3.99 1m8cA12 ASN 33 H 0.13 0.05 0.15 -0.55 8.53 8.31 1m8cA12 ASN 33 HA -0.02 0.26 0.85 -0.75 4.76 5.08 1m8cA12 ASN 33 HB3 -0.00 -0.15 0.14 -0.04 2.79 2.74 1m8cA12 ASN 33 HD21 0.05 -0.05 0.02 -0.04 7.03 7.01 1m8cA12 ASN 33 HD22 0.06 -0.01 -0.05 -0.04 7.74 7.69 1m8cA12 ASN 33 HB2 0.06 -0.09 0.05 -0.04 2.88 2.85 1m8cA12 LYS 34 H -0.15 0.29 0.20 -0.55 8.42 8.20 1m8cA12 LYS 34 HA -0.17 0.11 0.53 -0.75 4.32 4.04 1m8cA12 LYS 34 HB3 -0.19 0.15 0.03 -0.04 1.79 1.73 1m8cA12 LYS 34 HG3 -0.48 -0.02 -0.01 -0.04 1.46 0.91 1m8cA12 LYS 34 HD3 -0.27 -0.07 -0.09 -0.04 1.68 1.21 1m8cA12 LYS 34 HE3 -0.32 0.01 0.04 -0.04 2.99 2.67 1m8cA12 LYS 34 HB2 -0.29 0.05 0.16 -0.04 1.87 1.74 1m8cA12 LYS 34 HG2 -0.32 -0.00 0.05 -0.04 1.46 1.14 1m8cA12 LYS 34 HD2 -0.44 0.06 -0.12 -0.04 1.69 1.16 1m8cA12 LYS 34 HE2 -0.22 0.02 -0.02 -0.04 2.99 2.73 1m8cA12 CYS 35 H -0.05 0.12 -0.06 -0.55 8.50 7.96 1m8cA12 CYS 35 HA 0.02 0.21 0.42 -0.75 4.58 4.49 1m8cA12 CYS 35 HB3 0.04 -0.03 -0.08 -0.04 2.97 2.86 1m8cA12 CYS 35 HB2 0.02 -0.02 0.04 -0.04 2.97 2.97 1m8cA12 ASN 36 H 0.04 0.04 -0.34 -0.55 8.53 7.72 1m8cA12 ASN 36 HA 0.06 0.14 0.42 -0.75 4.76 4.63 1m8cA12 ASN 36 HB3 0.23 0.03 -0.03 -0.04 2.79 2.98 1m8cA12 ASN 36 HD21 0.06 -0.03 -0.00 -0.04 7.03 7.02 1m8cA12 ASN 36 HD22 0.05 0.06 -0.00 -0.04 7.74 7.81 1m8cA12 ASN 36 HB2 0.10 -0.07 0.11 -0.04 2.88 2.98 1m8cA12 PHE 37 H 0.06 0.34 -0.23 -0.55 8.34 7.96 1m8cA12 PHE 37 HA -1.06 0.05 0.34 -0.75 4.62 3.20 1m8cA12 PHE 37 HB3 -0.33 0.03 0.19 -0.04 3.06 2.91 1m8cA12 PHE 37 HD2 -0.69 0.02 -0.26 -0.04 7.28 6.31 1m8cA12 PHE 37 HE2 -0.17 0.03 -0.17 -0.04 7.38 7.03 1m8cA12 PHE 37 HZ -0.14 -0.13 -0.81 -0.04 7.32 6.19 1m8cA12 PHE 37 HB2 -0.61 0.05 0.03 -0.04 3.15 2.58 1m8cA12 CYS 38 H 0.13 0.76 -0.06 -0.55 8.50 8.78 1m8cA12 CYS 38 HA -0.08 0.06 0.34 -0.75 4.58 4.14 1m8cA12 CYS 38 HB3 0.06 0.18 0.10 -0.04 2.97 3.28 1m8cA12 CYS 38 HB2 0.12 -0.02 -0.03 -0.04 2.97 2.99 1m8cA12 ASN 39 H -0.02 0.26 -0.64 -0.55 8.53 7.58 1m8cA12 ASN 39 HA -0.01 0.02 0.37 -0.75 4.76 4.38 1m8cA12 ASN 39 HB3 0.02 0.07 0.25 -0.04 2.79 3.08 1m8cA12 ASN 39 HD21 0.01 -0.02 0.02 -0.04 7.03 7.00 1m8cA12 ASN 39 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 1m8cA12 ASN 39 HB2 0.01 0.09 0.17 -0.04 2.88 3.11 1m8cA12 ALA 40 H -0.08 0.53 -0.21 -0.55 8.40 8.10 1m8cA12 ALA 40 HA -0.02 0.05 0.49 -0.75 4.34 4.11 1m8cA12 ALA 40 HB3 0.08 0.02 0.07 -0.04 1.41 1.53 1m8cA12 VAL 41 H -0.27 0.46 -0.29 -0.55 8.24 7.59 1m8cA12 VAL 41 HA -0.21 -0.05 0.36 -0.75 4.13 3.47 1m8cA12 VAL 41 HB -0.20 0.11 0.19 -0.04 2.12 2.17 1m8cA12 VAL 41 HG13 -0.09 -0.03 -0.16 -0.04 0.97 0.65 1m8cA12 VAL 41 HG23 -0.76 0.00 -0.21 -0.04 0.95 -0.06 1m8cA12 VAL 42 H -0.08 0.62 -0.19 -0.55 8.24 8.04 1m8cA12 VAL 42 HA -0.03 0.03 0.34 -0.75 4.13 3.71 1m8cA12 VAL 42 HB -0.02 0.14 0.07 -0.04 2.12 2.27 1m8cA12 VAL 42 HG13 -0.01 -0.01 -0.01 -0.04 0.97 0.89 1m8cA12 VAL 42 HG23 -0.02 0.01 0.04 -0.04 0.95 0.94 1m8cA12 GLU 43 H -0.04 0.26 -0.57 -0.55 8.60 7.69 1m8cA12 GLU 43 HA -0.02 0.06 0.51 -0.75 4.29 4.09 1m8cA12 GLU 43 HB3 -0.02 0.04 0.05 -0.04 1.99 2.03 1m8cA12 GLU 43 HG3 -0.01 -0.02 0.14 -0.04 2.34 2.41 1m8cA12 GLU 43 HB2 -0.02 0.07 0.18 -0.04 2.09 2.28 1m8cA12 GLU 43 HG2 -0.01 -0.04 0.05 -0.04 2.34 2.30 1m8cA12 SER 44 H -0.05 0.41 -0.42 -0.55 8.46 7.85 1m8cA12 SER 44 HA -0.02 0.20 0.80 -0.75 4.49 4.71 1m8cA12 SER 44 HB3 -0.04 -0.28 0.32 -0.04 3.93 3.89 1m8cA12 SER 44 HB2 -0.07 0.13 0.24 -0.04 3.95 4.21 1m8cA12 ASN 45 H -0.02 0.35 -0.64 -0.55 8.53 7.66 1m8cA12 ASN 45 HA -0.02 0.08 0.30 -0.75 4.76 4.37 1m8cA12 ASN 45 HB3 -0.01 -0.00 0.18 -0.04 2.79 2.91 1m8cA12 ASN 45 HD21 -0.01 0.01 0.05 -0.04 7.03 7.04 1m8cA12 ASN 45 HD22 -0.01 -0.03 0.03 -0.04 7.74 7.70 1m8cA12 ASN 45 HB2 -0.01 0.02 -0.46 -0.04 2.88 2.39 1m8cA12 GLY 46 H -0.04 0.36 -0.48 -0.55 8.43 7.73 1m8cA12 GLY 46 HA2 -0.04 -0.04 -0.02 -0.51 4.01 3.39 1m8cA12 GLY 46 HA3 -0.02 0.07 0.44 -0.51 4.01 3.99 1m8cA12 THR 47 H -0.03 0.43 -0.31 -0.55 8.28 7.82 1m8cA12 THR 47 HA -0.01 0.12 0.55 -0.75 4.39 4.30 1m8cA12 THR 47 HB -0.02 0.32 0.19 -0.04 4.32 4.78 1m8cA12 THR 47 HG23 -0.01 -0.04 -0.11 -0.04 1.22 1.02 1m8cA12 LEU 48 H -0.06 0.07 0.06 -0.55 8.37 7.90 1m8cA12 LEU 48 HA -0.04 -0.07 0.36 -0.75 4.35 3.84 1m8cA12 LEU 48 HB3 -0.23 -0.01 0.00 -0.04 1.64 1.36 1m8cA12 LEU 48 HG -0.12 0.01 0.02 -0.04 1.64 1.51 1m8cA12 LEU 48 HD13 -0.01 -0.04 0.01 -0.04 0.93 0.86 1m8cA12 LEU 48 HD23 -0.04 0.01 -0.10 -0.04 0.89 0.72 1m8cA12 LEU 48 HB2 -0.09 0.03 0.14 -0.04 1.64 1.69 1m8cA12 THR 49 H 0.00 -0.08 0.20 -0.55 8.28 7.85 1m8cA12 THR 49 HA 0.09 0.28 0.84 -0.75 4.39 4.84 1m8cA12 THR 49 HB 0.07 0.04 0.13 -0.04 4.32 4.52 1m8cA12 THR 49 HG23 0.02 0.04 -0.05 -0.04 1.22 1.19 1m8cA12 LEU 50 H 0.15 0.30 0.09 -0.55 8.37 8.37 1m8cA12 LEU 50 HA 0.31 0.16 1.07 -0.75 4.35 5.14 1m8cA12 LEU 50 HB3 -0.05 -0.01 0.04 -0.04 1.64 1.58 1m8cA12 LEU 50 HG -0.11 0.00 -0.32 -0.04 1.64 1.17 1m8cA12 LEU 50 HD13 -0.56 0.07 -0.05 -0.04 0.93 0.35 1m8cA12 LEU 50 HD23 -0.32 -0.05 -0.17 -0.04 0.89 0.31 1m8cA12 LEU 50 HB2 -0.32 -0.02 -0.11 -0.04 1.64 1.15 1m8cA12 SER 51 H 0.08 0.28 0.03 -0.55 8.46 8.30 1m8cA12 SER 51 HA 0.12 0.10 0.41 -0.75 4.49 4.36 1m8cA12 SER 51 HB3 0.11 0.05 -0.22 -0.04 3.93 3.83 1m8cA12 SER 51 HB2 0.08 -0.04 -0.71 -0.04 3.95 3.25 1m8cA12 HIS 52 H -0.14 0.42 0.11 -0.55 8.41 8.25 1m8cA12 HIS 52 HA 0.12 0.01 0.32 -0.75 4.63 4.32 1m8cA12 HIS 52 HB3 0.07 0.23 0.13 -0.04 3.20 3.58 1m8cA12 HIS 52 HD2 0.06 0.35 -0.08 -0.04 6.97 7.26 1m8cA12 HIS 52 HE1 0.04 -0.05 -0.08 -0.04 7.75 7.62 1m8cA12 HIS 52 HB2 0.09 -0.07 0.16 -0.04 3.26 3.41 1m8cA12 PHE 53 H 0.42 0.07 0.15 -0.55 8.34 8.43 1m8cA12 PHE 53 HA -0.08 0.09 0.69 -0.75 4.62 4.56 1m8cA12 PHE 53 HB3 -0.03 0.03 0.10 -0.04 3.06 3.11 1m8cA12 PHE 53 HD2 -0.06 -0.03 0.03 -0.04 7.28 7.18 1m8cA12 PHE 53 HE2 -0.09 -0.03 0.01 -0.04 7.38 7.23 1m8cA12 PHE 53 HZ -0.09 0.05 0.03 -0.04 7.32 7.27 1m8cA12 PHE 53 HB2 0.01 -0.03 0.14 -0.04 3.15 3.23 1m8cA12 GLY 54 H 0.05 0.32 0.21 -0.55 8.43 8.47 1m8cA12 GLY 54 HA2 0.02 -0.02 0.23 -0.51 4.01 3.73 1m8cA12 GLY 54 HA3 0.09 0.03 0.31 -0.51 4.01 3.93 1m8cA12 LYS 55 H 0.07 0.03 0.05 -0.55 8.42 8.02 1m8cA12 LYS 55 HA 0.05 0.01 0.21 -0.75 4.32 3.83 1m8cA12 LYS 55 HB3 0.08 0.00 0.09 -0.04 1.79 1.92 1m8cA12 LYS 55 HG3 0.08 0.00 -0.06 -0.04 1.46 1.45 1m8cA12 LYS 55 HD3 0.07 -0.12 -0.31 -0.04 1.68 1.28 1m8cA12 LYS 55 HE3 0.05 -0.01 -0.03 -0.04 2.99 2.95 1m8cA12 LYS 55 HB2 0.06 -0.08 0.08 -0.04 1.87 1.89 1m8cA12 LYS 55 HG2 0.07 0.00 -0.01 -0.04 1.46 1.48 1m8cA12 LYS 55 HD2 0.07 0.08 -0.18 -0.04 1.69 1.62 1m8cA12 LYS 55 HE2 0.04 -0.03 -0.05 -0.04 2.99 2.91 1m8cA12 CYS 56 H 0.04 0.04 -0.02 -0.55 8.50 8.01 1m8cA12 CYS 56 HA 0.19 0.29 0.48 -0.75 4.58 4.78 1m8cA12 CYS 56 HB3 0.03 0.03 -0.03 -0.04 2.97 2.96 1m8cA12 CYS 56 HB2 -0.01 -0.01 -0.18 -0.04 2.97 2.72