============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 5 rings ring int. center anis. iso. TYR 7 0.840 1.346 24.146 6.210 -99.200 -91.000 HIS 26 0.900 8.871 16.309 -9.610 -99.200 -91.000 PHE 27 1.000 1.048 18.761 -6.488 -99.200 -91.000 TRP 43 1.040 1.576 13.533 -1.703 -99.200 -91.000 TRP6 43 1.020 1.809 14.129 -3.978 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1uoyA1 ASP 1 HA 0.05 -0.11 0.21 -0.75 4.63 4.02 1uoyA1 ASP 1 HB2 0.02 -0.07 0.02 -0.04 2.71 2.64 1uoyA1 ASP 1 HB3 -0.01 0.10 0.06 -0.04 2.70 2.81 1uoyA1 THR 2 H -0.04 0.03 0.09 -0.55 8.28 7.81 1uoyA1 THR 2 HA -0.21 0.27 0.74 -0.75 4.39 4.43 1uoyA1 THR 2 HB -0.09 -0.01 0.12 -0.04 4.32 4.30 1uoyA1 THR 2 HG23 -0.09 0.03 0.04 -0.04 1.22 1.16 1uoyA1 CYS 3 H -0.16 0.23 -0.02 -0.55 8.50 8.00 1uoyA1 CYS 3 HA -0.26 0.15 0.40 -0.75 4.58 4.11 1uoyA1 CYS 3 HB2 -0.38 0.03 -0.04 -0.04 2.97 2.54 1uoyA1 CYS 3 HB3 -1.37 0.03 -0.02 -0.04 2.97 1.57 1uoyA1 GLY 4 H -0.02 0.01 -0.23 -0.55 8.43 7.65 1uoyA1 GLY 4 HA2 0.03 -0.00 0.21 -0.51 4.01 3.74 1uoyA1 GLY 4 HA3 0.07 0.27 0.87 -0.51 4.01 4.71 1uoyA1 SER 5 H 0.07 0.13 0.12 -0.55 8.46 8.23 1uoyA1 SER 5 HA 0.04 0.02 0.49 -0.75 4.49 4.28 1uoyA1 SER 5 HB2 0.02 -0.00 0.14 -0.04 3.95 4.06 1uoyA1 SER 5 HB3 0.03 0.03 0.11 -0.04 3.93 4.06 1uoyA1 GLY 6 H -0.01 0.13 0.20 -0.55 8.43 8.20 1uoyA1 GLY 6 HA2 -0.11 -0.02 0.36 -0.51 4.01 3.74 1uoyA1 GLY 6 HA3 -0.22 0.16 0.64 -0.51 4.01 4.08 1uoyA1 TYR 7 H 0.11 0.39 -0.24 -0.55 8.29 8.00 1uoyA1 TYR 7 HA -0.02 0.17 0.82 -0.75 4.56 4.77 1uoyA1 TYR 7 HB2 -0.04 0.09 -0.10 -0.04 3.06 2.98 1uoyA1 TYR 7 HB3 -0.04 -0.07 0.03 -0.04 2.98 2.86 1uoyA1 TYR 7 HD2 -0.03 0.03 -0.32 -0.04 7.15 6.79 1uoyA1 TYR 7 HE2 -0.02 0.08 -0.09 -0.04 6.85 6.77 1uoyA1 ASN 8 H 0.13 0.14 0.12 -0.55 8.53 8.38 1uoyA1 ASN 8 HA 0.03 0.20 0.68 -0.75 4.76 4.92 1uoyA1 ASN 8 HB2 0.03 0.11 0.02 -0.04 2.88 3.00 1uoyA1 ASN 8 HB3 0.04 -0.03 0.02 -0.04 2.79 2.78 1uoyA1 ASN 8 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 1uoyA1 ASN 8 HD22 0.03 0.03 -0.01 -0.04 7.74 7.75 1uoyA1 VAL 9 H 0.03 0.17 0.15 -0.55 8.24 8.04 1uoyA1 VAL 9 HA -0.00 0.15 0.40 -0.75 4.13 3.93 1uoyA1 VAL 9 HB 0.04 0.04 0.14 -0.04 2.12 2.30 1uoyA1 VAL 9 HG13 0.02 0.01 0.08 -0.04 0.97 1.04 1uoyA1 VAL 9 HG23 0.04 -0.01 -0.01 -0.04 0.95 0.93 1uoyA1 ASP 10 H 0.05 0.01 -0.47 -0.55 8.40 7.43 1uoyA1 ASP 10 HA 0.27 0.34 0.55 -0.75 4.63 5.03 1uoyA1 ASP 10 HB2 0.07 -0.07 -0.10 -0.04 2.71 2.57 1uoyA1 ASP 10 HB3 0.06 -0.04 -0.46 -0.04 2.70 2.22 1uoyA1 GLN 11 H -0.03 0.40 -0.32 -0.55 8.47 7.98 1uoyA1 GLN 11 HA -0.08 0.33 0.96 -0.75 4.36 4.82 1uoyA1 GLN 11 HB2 -0.04 0.03 0.05 -0.04 2.15 2.15 1uoyA1 GLN 11 HB3 -0.12 -0.01 -0.18 -0.04 2.02 1.68 1uoyA1 GLN 11 HG2 0.01 0.11 -0.26 -0.04 2.40 2.22 1uoyA1 GLN 11 HG3 0.03 -0.22 -0.25 -0.04 2.39 1.91 1uoyA1 GLN 11 HE21 0.20 0.25 0.08 -0.04 6.97 7.45 1uoyA1 GLN 11 HE22 0.04 0.28 -0.03 -0.04 7.69 7.93 1uoyA1 ARG 12 H -0.32 0.74 0.25 -0.55 8.46 8.58 1uoyA1 ARG 12 HA -0.50 0.18 0.75 -0.75 4.34 4.02 1uoyA1 ARG 12 HB2 -1.35 -0.12 -0.20 -0.04 1.90 0.19 1uoyA1 ARG 12 HB3 -1.94 0.17 -0.08 -0.04 1.80 -0.09 1uoyA1 ARG 12 HG2 -1.13 -0.08 -0.67 -0.04 1.67 -0.25 1uoyA1 ARG 12 HG3 -2.34 -0.05 -0.23 -0.04 1.67 -0.99 1uoyA1 ARG 12 HD2 -0.55 0.10 -0.14 -0.04 3.22 2.59 1uoyA1 ARG 12 HD3 -0.55 0.08 0.06 -0.04 3.22 2.76 1uoyA1 ARG 13 H -0.25 0.76 0.04 -0.55 8.46 8.45 1uoyA1 ARG 13 HA -0.16 -0.15 0.55 -0.75 4.34 3.83 1uoyA1 ARG 13 HB2 -0.15 0.02 -0.17 -0.04 1.90 1.56 1uoyA1 ARG 13 HB3 -0.04 0.09 0.03 -0.04 1.80 1.83 1uoyA1 ARG 13 HG2 -0.02 0.17 -0.22 -0.04 1.67 1.55 1uoyA1 ARG 13 HG3 -0.09 -0.14 0.01 -0.04 1.67 1.41 1uoyA1 ARG 13 HD2 -0.04 0.01 -0.04 -0.04 3.22 3.12 1uoyA1 ARG 13 HD3 -0.04 -0.02 -0.03 -0.04 3.22 3.09 1uoyA1 THR 14 H -0.05 -0.05 0.21 -0.55 8.28 7.84 1uoyA1 THR 14 HA 0.13 0.06 0.26 -0.75 4.39 4.09 1uoyA1 THR 14 HB 0.01 -0.00 0.09 -0.04 4.32 4.38 1uoyA1 THR 14 HG23 0.05 0.02 -0.06 -0.04 1.22 1.18 1uoyA1 ASN 15 H 0.16 0.70 0.33 -0.55 8.53 9.17 1uoyA1 ASN 15 HA 0.07 0.06 0.36 -0.75 4.76 4.49 1uoyA1 ASN 15 HB2 0.03 0.19 0.03 -0.04 2.88 3.09 1uoyA1 ASN 15 HB3 0.03 -0.03 0.14 -0.04 2.79 2.89 1uoyA1 ASN 15 HD21 0.02 -0.05 -0.07 -0.04 7.03 6.89 1uoyA1 ASN 15 HD22 0.02 0.05 -0.13 -0.04 7.74 7.64 1uoyA1 SER 16 H 0.17 0.47 -0.36 -0.55 8.46 8.19 1uoyA1 SER 16 HA 0.06 0.06 0.75 -0.75 4.49 4.60 1uoyA1 SER 16 HB2 0.09 -0.10 0.17 -0.04 3.95 4.07 1uoyA1 SER 16 HB3 0.07 -0.08 0.03 -0.04 3.93 3.90 1uoyA1 GLY 17 H 0.05 0.03 0.17 -0.55 8.43 8.13 1uoyA1 GLY 17 HA2 -0.07 0.31 0.58 -0.51 4.01 4.32 1uoyA1 GLY 17 HA3 -0.02 -0.07 0.36 -0.51 4.01 3.77 1uoyA1 CYS 18 H -0.20 0.47 0.11 -0.55 8.50 8.32 1uoyA1 CYS 18 HA -0.12 0.08 0.62 -0.75 4.58 4.40 1uoyA1 CYS 18 HB2 -1.09 -0.00 -0.13 -0.04 2.97 1.71 1uoyA1 CYS 18 HB3 -1.86 0.16 -0.36 -0.04 2.97 0.87 1uoyA1 LYS 19 H -0.07 0.17 0.07 -0.55 8.42 8.04 1uoyA1 LYS 19 HA -0.07 0.09 0.47 -0.75 4.32 4.06 1uoyA1 LYS 19 HB2 -0.00 0.02 0.06 -0.04 1.87 1.91 1uoyA1 LYS 19 HB3 -0.02 -0.10 0.03 -0.04 1.79 1.67 1uoyA1 LYS 19 HG2 -0.01 0.03 0.02 -0.04 1.46 1.45 1uoyA1 LYS 19 HG3 0.00 0.04 0.03 -0.04 1.46 1.49 1uoyA1 LYS 19 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1uoyA1 LYS 19 HD3 0.01 0.01 0.00 -0.04 1.68 1.66 1uoyA1 LYS 19 HE2 0.03 0.03 -0.01 -0.04 2.99 3.00 1uoyA1 LYS 19 HE3 0.02 0.01 -0.01 -0.04 2.99 2.97 1uoyA1 ALA 20 H -0.05 0.16 0.18 -0.55 8.40 8.15 1uoyA1 ALA 20 HA -0.09 0.14 0.29 -0.75 4.34 3.93 1uoyA1 ALA 20 HB3 -0.04 0.02 0.11 -0.04 1.41 1.46 1uoyA1 GLY 21 H -0.01 0.04 -0.23 -0.55 8.43 7.68 1uoyA1 GLY 21 HA2 0.01 0.08 0.37 -0.51 4.01 3.95 1uoyA1 GLY 21 HA3 0.02 0.03 0.24 -0.51 4.01 3.78 1uoyA1 ASN 22 H -0.01 0.40 -0.51 -0.55 8.53 7.87 1uoyA1 ASN 22 HA 0.16 0.03 0.43 -0.75 4.76 4.62 1uoyA1 ASN 22 HB2 -0.10 0.16 0.03 -0.04 2.88 2.93 1uoyA1 ASN 22 HB3 0.20 -0.01 -0.04 -0.04 2.79 2.89 1uoyA1 ASN 22 HD21 0.14 -0.08 0.01 -0.04 7.03 7.06 1uoyA1 ASN 22 HD22 -0.12 0.35 0.03 -0.04 7.74 7.96 1uoyA1 GLY 23 H 0.00 0.44 -0.25 -0.55 8.43 8.08 1uoyA1 GLY 23 HA2 0.01 0.04 0.32 -0.51 4.01 3.86 1uoyA1 GLY 23 HA3 0.03 -0.00 0.41 -0.51 4.01 3.94 1uoyA1 ASP 24 H 0.02 0.10 0.18 -0.55 8.40 8.15 1uoyA1 ASP 24 HA 0.08 0.24 0.81 -0.75 4.63 5.01 1uoyA1 ASP 24 HB2 -0.01 0.01 0.17 -0.04 2.71 2.83 1uoyA1 ASP 24 HB3 0.01 -0.01 0.04 -0.04 2.70 2.70 1uoyA1 ARG 25 H 0.12 0.49 -0.28 -0.55 8.46 8.23 1uoyA1 ARG 25 HA -0.05 -0.07 0.49 -0.75 4.34 3.96 1uoyA1 ARG 25 HB2 0.37 0.03 0.04 -0.04 1.90 2.30 1uoyA1 ARG 25 HB3 -0.10 -0.05 -0.11 -0.04 1.80 1.50 1uoyA1 ARG 25 HG2 -0.01 0.01 0.14 -0.04 1.67 1.77 1uoyA1 ARG 25 HG3 0.09 0.08 0.13 -0.04 1.67 1.93 1uoyA1 ARG 25 HD2 0.36 -0.05 0.02 -0.04 3.22 3.51 1uoyA1 ARG 25 HD3 0.21 -0.02 -0.19 -0.04 3.22 3.17 1uoyA1 HIS 26 H -0.08 -0.07 0.33 -0.55 8.41 8.04 1uoyA1 HIS 26 HA 0.11 0.42 1.01 -0.75 4.63 5.41 1uoyA1 HIS 26 HB2 -0.07 -0.16 0.24 -0.04 3.26 3.23 1uoyA1 HIS 26 HB3 -0.03 0.05 0.02 -0.04 3.20 3.20 1uoyA1 HIS 26 HD2 0.10 0.18 -0.47 -0.04 6.97 6.73 1uoyA1 HIS 26 HE1 0.02 -0.03 -0.05 -0.04 7.75 7.65 1uoyA1 PHE 27 H 0.18 0.66 0.30 -0.55 8.34 8.92 1uoyA1 PHE 27 HA -0.06 0.13 0.81 -0.75 4.62 4.75 1uoyA1 PHE 27 HB2 -0.55 -0.03 -0.12 -0.04 3.15 2.41 1uoyA1 PHE 27 HB3 -0.34 0.09 -0.05 -0.04 3.06 2.71 1uoyA1 PHE 27 HD2 -0.10 0.04 -0.24 -0.04 7.28 6.94 1uoyA1 PHE 27 HE2 0.13 0.05 -0.13 -0.04 7.38 7.38 1uoyA1 PHE 27 HZ 0.06 0.05 -0.19 -0.04 7.32 7.20 1uoyA1 CYS 28 H 0.07 0.73 0.31 -0.55 8.50 9.06 1uoyA1 CYS 28 HA -0.01 0.17 1.00 -0.75 4.58 4.97 1uoyA1 CYS 28 HB2 0.01 0.02 -0.02 -0.04 2.97 2.93 1uoyA1 CYS 28 HB3 -0.00 0.04 -0.00 -0.04 2.97 2.96 1uoyA1 GLY 29 H -0.03 0.50 0.22 -0.55 8.43 8.56 1uoyA1 GLY 29 HA2 -0.12 0.47 0.67 -0.51 4.01 4.52 1uoyA1 GLY 29 HA3 -0.05 -0.09 0.36 -0.51 4.01 3.71 1uoyA1 CYS 30 H -0.13 0.12 0.17 -0.55 8.50 8.10 1uoyA1 CYS 30 HA -0.16 0.12 0.30 -0.75 4.58 4.08 1uoyA1 CYS 30 HB2 -0.19 -0.02 0.06 -0.04 2.97 2.78 1uoyA1 CYS 30 HB3 -0.74 0.08 0.01 -0.04 2.97 2.28 1uoyA1 ASP 31 H -0.02 0.01 -0.12 -0.55 8.40 7.73 1uoyA1 ASP 31 HA 0.09 0.33 0.82 -0.75 4.63 5.11 1uoyA1 ASP 31 HB2 0.03 0.07 0.16 -0.04 2.71 2.93 1uoyA1 ASP 31 HB3 0.04 0.03 0.05 -0.04 2.70 2.77 1uoyA1 ARG 32 H 0.01 0.34 -0.68 -0.55 8.46 7.57 1uoyA1 ARG 32 HA 0.00 0.04 0.20 -0.75 4.34 3.84 1uoyA1 ARG 32 HB2 0.02 0.19 -0.04 -0.04 1.90 2.03 1uoyA1 ARG 32 HB3 0.01 -0.04 -0.02 -0.04 1.80 1.72 1uoyA1 ARG 32 HG2 0.02 -0.03 -0.07 -0.04 1.67 1.56 1uoyA1 ARG 32 HG3 0.05 0.04 -0.24 -0.04 1.67 1.48 1uoyA1 ARG 32 HD2 0.02 0.01 -0.04 -0.04 3.22 3.18 1uoyA1 ARG 32 HD3 0.02 0.38 0.01 -0.04 3.22 3.59 1uoyA1 THR 33 H 0.00 -0.03 -0.53 -0.55 8.28 7.18 1uoyA1 THR 33 HA 0.00 0.45 0.45 -0.75 4.39 4.54 1uoyA1 THR 33 HB 0.00 0.05 -0.00 -0.04 4.32 4.33 1uoyA1 THR 33 HG23 0.01 0.01 -0.27 -0.04 1.22 0.93 1uoyA1 GLY 34 H -0.01 0.09 -0.25 -0.55 8.43 7.71 1uoyA1 GLY 34 HA2 -0.01 0.10 0.85 -0.51 4.01 4.44 1uoyA1 GLY 34 HA3 -0.01 0.04 0.30 -0.51 4.01 3.84 1uoyA1 VAL 35 H -0.03 0.53 0.29 -0.55 8.24 8.48 1uoyA1 VAL 35 HA -0.03 0.27 0.85 -0.75 4.13 4.46 1uoyA1 VAL 35 HB -0.10 -0.11 0.11 -0.04 2.12 1.98 1uoyA1 VAL 35 HG13 -0.20 0.04 -0.17 -0.04 0.97 0.60 1uoyA1 VAL 35 HG23 -0.02 -0.00 -0.26 -0.04 0.95 0.62 1uoyA1 VAL 36 H 0.00 0.74 0.20 -0.55 8.24 8.64 1uoyA1 VAL 36 HA 0.06 0.26 0.98 -0.75 4.13 4.68 1uoyA1 VAL 36 HB 0.36 -0.03 -0.33 -0.04 2.12 2.08 1uoyA1 VAL 36 HG13 0.05 -0.04 -0.49 -0.04 0.97 0.45 1uoyA1 VAL 36 HG23 -0.10 0.01 -0.43 -0.04 0.95 0.39 1uoyA1 GLU 37 H 0.23 0.58 0.32 -0.55 8.60 9.18 1uoyA1 GLU 37 HA 0.53 0.36 0.82 -0.75 4.29 5.25 1uoyA1 GLU 37 HB2 0.11 -0.04 -0.21 -0.04 2.09 1.91 1uoyA1 GLU 37 HB3 0.12 -0.03 -0.07 -0.04 1.99 1.97 1uoyA1 GLU 37 HG2 0.13 0.11 -0.21 -0.04 2.34 2.32 1uoyA1 GLU 37 HG3 0.32 0.16 -0.12 -0.04 2.34 2.65 1uoyA1 CYS 38 H 0.04 0.31 0.05 -0.55 8.50 8.36 1uoyA1 CYS 38 HA -0.55 0.13 0.40 -0.75 4.58 3.80 1uoyA1 CYS 38 HB2 -1.29 -0.02 -0.07 -0.04 2.97 1.54 1uoyA1 CYS 38 HB3 -0.30 0.14 0.08 -0.04 2.97 2.84 1uoyA1 LYS 39 H -0.15 0.73 0.30 -0.55 8.42 8.75 1uoyA1 LYS 39 HA -0.06 0.11 0.82 -0.75 4.32 4.43 1uoyA1 LYS 39 HB2 -0.02 0.04 0.07 -0.04 1.87 1.92 1uoyA1 LYS 39 HB3 -0.02 -0.03 -0.02 -0.04 1.79 1.68 1uoyA1 LYS 39 HG2 0.01 0.04 -0.16 -0.04 1.46 1.31 1uoyA1 LYS 39 HG3 0.02 -0.00 -0.63 -0.04 1.46 0.80 1uoyA1 LYS 39 HD2 0.03 0.02 -0.11 -0.04 1.69 1.58 1uoyA1 LYS 39 HD3 0.01 -0.03 -0.07 -0.04 1.68 1.55 1uoyA1 LYS 39 HE2 0.07 0.00 -0.13 -0.04 2.99 2.90 1uoyA1 LYS 39 HE3 0.04 -0.00 -0.07 -0.04 2.99 2.92 1uoyA1 GLY 40 H -0.06 0.17 0.10 -0.55 8.43 8.10 1uoyA1 GLY 40 HA2 -0.05 0.02 0.34 -0.51 4.01 3.81 1uoyA1 GLY 40 HA3 -0.04 0.09 0.37 -0.51 4.01 3.92 1uoyA1 GLY 41 H -0.13 0.04 -0.40 -0.55 8.43 7.39 1uoyA1 GLY 41 HA2 -0.16 0.11 0.26 -0.51 4.01 3.71 1uoyA1 GLY 41 HA3 -0.09 0.07 0.38 -0.51 4.01 3.85 1uoyA1 LYS 42 H -0.15 0.43 -0.40 -0.55 8.42 7.75 1uoyA1 LYS 42 HA -0.16 0.31 0.80 -0.75 4.32 4.51 1uoyA1 LYS 42 HB2 -0.04 -0.01 -0.09 -0.04 1.87 1.69 1uoyA1 LYS 42 HB3 -0.01 0.01 -0.13 -0.04 1.79 1.62 1uoyA1 LYS 42 HG2 -0.06 0.02 -0.45 -0.04 1.46 0.94 1uoyA1 LYS 42 HG3 -0.02 -0.05 -0.11 -0.04 1.46 1.24 1uoyA1 LYS 42 HD2 -0.01 0.23 -0.20 -0.04 1.69 1.68 1uoyA1 LYS 42 HD3 -0.05 0.11 -0.19 -0.04 1.68 1.51 1uoyA1 LYS 42 HE2 -0.03 -0.01 -0.08 -0.04 2.99 2.82 1uoyA1 LYS 42 HE3 -0.01 -0.03 -0.04 -0.04 2.99 2.87 1uoyA1 TRP 43 H -0.01 0.74 0.04 -0.55 7.97 8.20 1uoyA1 TRP 43 HA 0.01 0.07 0.35 -0.75 4.62 4.30 1uoyA1 TRP 43 HB2 -0.02 0.09 0.03 -0.04 3.23 3.28 1uoyA1 TRP 43 HB3 -0.01 -0.12 -0.32 -0.04 3.23 2.75 1uoyA1 TRP 43 HD1 -0.05 0.16 -0.19 -0.04 7.22 7.09 1uoyA1 TRP 43 HE1 -0.10 0.11 -0.08 -0.04 10.20 10.10 1uoyA1 TRP 43 HE3 0.08 -0.08 -0.57 -0.04 7.59 6.97 1uoyA1 TRP 43 HZ2 -0.16 -0.03 -0.11 -0.04 7.44 7.10 1uoyA1 TRP 43 HZ3 0.30 0.17 -0.14 -0.04 7.13 7.41 1uoyA1 TRP 43 HH2 0.22 0.01 -0.14 -0.04 7.19 7.25 1uoyA1 THR 44 H 0.20 0.63 0.33 -0.55 8.28 8.90 1uoyA1 THR 44 HA 0.08 0.05 0.76 -0.75 4.39 4.52 1uoyA1 THR 44 HB 0.05 0.05 0.14 -0.04 4.32 4.51 1uoyA1 THR 44 HG23 0.02 0.02 -0.12 -0.04 1.22 1.09 1uoyA1 GLU 45 H 0.05 0.13 0.13 -0.55 8.60 8.36 1uoyA1 GLU 45 HA 0.03 0.17 0.54 -0.75 4.29 4.27 1uoyA1 GLU 45 HB2 0.02 -0.05 0.05 -0.04 2.09 2.07 1uoyA1 GLU 45 HB3 0.02 0.01 0.11 -0.04 1.99 2.09 1uoyA1 GLU 45 HG2 -0.00 -0.05 -0.35 -0.04 2.34 1.89 1uoyA1 GLU 45 HG3 -0.00 0.06 0.02 -0.04 2.34 2.38 1uoyA1 VAL 46 H -0.04 0.64 0.44 -0.55 8.24 8.73 1uoyA1 VAL 46 HA -0.01 0.19 0.89 -0.75 4.13 4.45 1uoyA1 VAL 46 HB -0.03 -0.03 0.08 -0.04 2.12 2.10 1uoyA1 VAL 46 HG13 0.02 0.04 -0.11 -0.04 0.97 0.88 1uoyA1 VAL 46 HG23 -0.34 0.01 -0.18 -0.04 0.95 0.40 1uoyA1 GLN 47 H -0.04 0.30 0.19 -0.55 8.47 8.37 1uoyA1 GLN 47 HA -0.01 0.17 0.56 -0.75 4.36 4.32 1uoyA1 GLN 47 HB2 -0.02 0.13 -0.11 -0.04 2.15 2.12 1uoyA1 GLN 47 HB3 -0.03 -0.13 0.02 -0.04 2.02 1.84 1uoyA1 GLN 47 HG2 -0.00 0.02 -0.37 -0.04 2.40 2.01 1uoyA1 GLN 47 HG3 0.00 0.05 0.05 -0.04 2.39 2.45 1uoyA1 GLN 47 HE21 0.01 -0.03 -0.02 -0.04 6.97 6.89 1uoyA1 GLN 47 HE22 0.00 0.11 -0.07 -0.04 7.69 7.69 1uoyA1 ASP 48 H -0.00 0.24 0.08 -0.55 8.40 8.17 1uoyA1 ASP 48 HA -0.00 0.14 0.99 -0.75 4.63 5.00 1uoyA1 ASP 48 HB2 0.00 0.01 0.09 -0.04 2.71 2.76 1uoyA1 ASP 48 HB3 0.00 0.03 0.20 -0.04 2.70 2.88 1uoyA1 CYS 49 H -0.00 0.47 0.21 -0.55 8.50 8.63 1uoyA1 CYS 49 HA 0.00 0.04 0.53 -0.75 4.58 4.40 1uoyA1 CYS 49 HB2 0.00 0.17 -0.04 -0.04 2.97 3.06 1uoyA1 CYS 49 HB3 0.00 -0.02 0.08 -0.04 2.97 2.99 1uoyA1 GLY 50 H 0.00 0.13 -0.17 -0.55 8.43 7.85 1uoyA1 GLY 50 HA2 0.00 -0.03 0.34 -0.51 4.01 3.81 1uoyA1 GLY 50 HA3 0.00 0.08 0.57 -0.51 4.01 4.15 1uoyA1 SER 51 H 0.00 0.35 0.13 -0.55 8.46 8.40 1uoyA1 SER 51 HA 0.00 0.11 0.62 -0.75 4.49 4.48 1uoyA1 SER 51 HB2 0.00 -0.04 0.08 -0.04 3.95 3.95 1uoyA1 SER 51 HB3 0.00 0.00 0.09 -0.04 3.93 3.99 1uoyA1 SER 52 H 0.01 0.12 0.04 -0.55 8.46 8.08 1uoyA1 SER 52 HA 0.01 0.06 -0.03 -0.75 4.49 3.78 1uoyA1 SER 52 HB2 0.01 0.07 0.21 -0.04 3.95 4.20 1uoyA1 SER 52 HB3 0.01 0.02 0.12 -0.04 3.93 4.04 1uoyA1 SER 53 H 0.00 0.45 -0.18 -0.55 8.46 8.19 1uoyA1 SER 53 HA 0.00 0.17 0.73 -0.75 4.49 4.64 1uoyA1 SER 53 HB2 0.00 0.01 0.07 -0.04 3.95 3.99 1uoyA1 SER 53 HB3 0.00 -0.14 -0.11 -0.04 3.93 3.65 1uoyA1 CYS 54 H 0.00 0.49 0.06 -0.55 8.50 8.51 1uoyA1 CYS 54 HA 0.00 0.16 0.51 -0.75 4.58 4.50 1uoyA1 CYS 54 HB2 -0.00 -0.07 -0.13 -0.04 2.97 2.72 1uoyA1 CYS 54 HB3 0.00 -0.11 0.05 -0.04 2.97 2.87 1uoyA1 LYS 55 H 0.00 0.56 0.42 -0.55 8.42 8.85 1uoyA1 LYS 55 HA 0.01 0.09 0.59 -0.75 4.32 4.25 1uoyA1 LYS 55 HB2 0.00 -0.03 0.12 -0.04 1.87 1.92 1uoyA1 LYS 55 HB3 0.00 0.12 0.02 -0.04 1.79 1.90 1uoyA1 LYS 55 HG2 -0.00 -0.06 -0.00 -0.04 1.46 1.35 1uoyA1 LYS 55 HG3 -0.00 -0.03 -0.02 -0.04 1.46 1.37 1uoyA1 LYS 55 HD2 0.00 0.15 -0.05 -0.04 1.69 1.76 1uoyA1 LYS 55 HD3 0.00 0.02 0.11 -0.04 1.68 1.77 1uoyA1 LYS 55 HE2 0.00 -0.09 -0.03 -0.04 2.99 2.83 1uoyA1 LYS 55 HE3 0.00 -0.03 -0.01 -0.04 2.99 2.90 1uoyA1 GLY 56 H 0.01 0.21 0.13 -0.55 8.43 8.23 1uoyA1 GLY 56 HA2 -0.03 0.22 0.35 -0.51 4.01 4.04 1uoyA1 GLY 56 HA3 -0.04 0.00 0.29 -0.51 4.01 3.75 1uoyA1 THR 57 H -0.08 0.51 0.23 -0.55 8.28 8.40 1uoyA1 THR 57 HA 0.02 0.21 1.00 -0.75 4.39 4.86 1uoyA1 THR 57 HB 0.00 -0.08 0.17 -0.04 4.32 4.37 1uoyA1 THR 57 HG23 -0.02 0.05 -0.14 -0.04 1.22 1.07 1uoyA1 SER 58 H 0.05 0.16 0.12 -0.55 8.46 8.25 1uoyA1 SER 58 HA 0.20 0.35 0.32 -0.75 4.49 4.62 1uoyA1 SER 58 HB2 0.08 0.06 0.13 -0.04 3.95 4.19 1uoyA1 SER 58 HB3 0.06 -0.07 0.10 -0.04 3.93 3.97 1uoyA1 ASN 59 H 0.02 -0.01 -0.45 -0.55 8.53 7.54 1uoyA1 ASN 59 HA 0.13 0.23 0.79 -0.75 4.76 5.15 1uoyA1 ASN 59 HB2 -0.00 -0.03 -0.02 -0.04 2.88 2.80 1uoyA1 ASN 59 HB3 0.01 0.02 0.10 -0.04 2.79 2.87 1uoyA1 ASN 59 HD21 0.03 0.02 -0.06 -0.04 7.03 6.98 1uoyA1 ASN 59 HD22 0.02 -0.03 -0.04 -0.04 7.74 7.65 1uoyA1 GLY 60 H -0.26 0.44 -0.20 -0.55 8.43 7.87 1uoyA1 GLY 60 HA2 -1.12 0.24 0.33 -0.51 4.01 2.95 1uoyA1 GLY 60 HA3 -0.42 0.08 0.93 -0.51 4.01 4.10 1uoyA1 GLY 61 H -0.18 0.03 0.30 -0.55 8.43 8.04 1uoyA1 GLY 61 HA2 -0.08 0.03 0.38 -0.51 4.01 3.83 1uoyA1 GLY 61 HA3 -0.08 0.06 0.56 -0.51 4.01 4.04 1uoyA1 ALA 62 H -0.11 0.43 -0.08 -0.55 8.40 8.10 1uoyA1 ALA 62 HA -0.02 0.30 0.64 -0.75 4.34 4.50 1uoyA1 ALA 62 HB3 -0.02 -0.04 -0.36 -0.04 1.41 0.95 1uoyA1 THR 63 H 0.00 0.65 0.41 -0.55 8.28 8.80 1uoyA1 THR 63 HA 0.03 0.14 0.69 -0.75 4.39 4.49 1uoyA1 THR 63 HB 0.01 -0.09 0.10 -0.04 4.32 4.30 1uoyA1 THR 63 HG23 0.02 0.06 -0.14 -0.04 1.22 1.12 1uoyA1 CYS 64 H 0.01 0.17 -0.00 -0.55 8.50 8.12 1uoyA1 CYS 64 HA 0.00 0.10 0.32 -0.75 4.58 4.25 1uoyA1 CYS 64 HB2 0.00 0.02 0.05 -0.04 2.97 3.00 1uoyA1 CYS 64 HB3 0.00 0.08 0.02 -0.04 2.97 3.03