============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. TYR 5 0.840 24.965 6.719 -0.545 -99.200 -91.000 TYR 10 0.840 12.144 -6.911 -4.194 -99.200 -91.000 TYR 14 0.840 15.675 2.261 4.083 -99.200 -91.000 HIS 15 0.900 15.722 8.671 -2.730 -99.200 -91.000 TYR 21 0.840 14.375 8.212 7.632 -99.200 -91.000 TYR 38 0.840 20.764 18.289 1.632 -99.200 -91.000 HIS 42 0.900 22.980 5.229 -5.446 -99.200 -91.000 PHE 44 1.000 18.831 16.054 -2.011 -99.200 -91.000 TYR 47 0.840 28.091 6.785 3.248 -99.200 -91.000 HIS 64 0.900 14.795 -4.580 -9.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1omyA1 VAL 2 HA -0.03 0.14 0.18 -0.75 4.13 3.67 1omyA1 VAL 2 HB -0.02 -0.06 -0.05 -0.04 2.12 1.95 1omyA1 VAL 2 HG13 -0.03 0.03 -0.18 -0.04 0.97 0.75 1omyA1 VAL 2 HG23 -0.02 -0.01 -0.02 -0.04 0.95 0.86 1omyA1 ARG 3 H -0.05 0.35 0.18 -0.55 8.46 8.40 1omyA1 ARG 3 HA -0.03 0.05 0.52 -0.75 4.34 4.13 1omyA1 ARG 3 HB2 -0.02 -0.04 0.10 -0.04 1.90 1.90 1omyA1 ARG 3 HB3 -0.02 0.18 -0.25 -0.04 1.80 1.67 1omyA1 ARG 3 HG2 -0.05 -0.01 -0.21 -0.04 1.67 1.35 1omyA1 ARG 3 HG3 -0.05 0.01 -0.38 -0.04 1.67 1.21 1omyA1 ARG 3 HD2 -0.01 -0.03 -0.14 -0.04 3.22 3.01 1omyA1 ARG 3 HD3 -0.02 0.02 -0.23 -0.04 3.22 2.95 1omyA1 ASP 4 H -0.04 0.22 0.22 -0.55 8.40 8.25 1omyA1 ASP 4 HA -0.24 0.19 1.07 -0.75 4.63 4.90 1omyA1 ASP 4 HB2 0.02 -0.01 0.14 -0.04 2.71 2.82 1omyA1 ASP 4 HB3 -0.22 0.09 0.09 -0.04 2.70 2.62 1omyA1 ALA 5 H -0.60 0.54 0.33 -0.55 8.40 8.12 1omyA1 ALA 5 HA -0.26 0.03 0.48 -0.75 4.34 3.84 1omyA1 ALA 5 HB3 -0.05 0.07 -0.14 -0.04 1.41 1.24 1omyA1 TYR 6 H 0.16 0.17 0.16 -0.55 8.29 8.23 1omyA1 TYR 6 HA 0.05 0.25 0.82 -0.75 4.56 4.93 1omyA1 TYR 6 HB2 0.06 -0.04 0.18 -0.04 3.06 3.23 1omyA1 TYR 6 HB3 0.02 0.08 0.02 -0.04 2.98 3.06 1omyA1 TYR 6 HD2 0.23 0.10 -0.15 -0.04 7.15 7.29 1omyA1 TYR 6 HE2 0.14 0.03 -0.07 -0.04 6.85 6.90 1omyA1 ILE 7 H 0.03 0.18 0.25 -0.55 8.25 8.16 1omyA1 ILE 7 HA 0.02 0.18 0.51 -0.75 4.18 4.13 1omyA1 ILE 7 HB -0.08 -0.03 0.07 -0.04 1.89 1.80 1omyA1 ILE 7 HG12 0.10 0.05 -0.10 -0.04 1.49 1.50 1omyA1 ILE 7 HG13 -0.00 0.20 0.09 -0.04 1.21 1.46 1omyA1 ILE 7 HG23 -0.08 -0.01 -0.04 -0.04 0.93 0.76 1omyA1 ILE 7 HD13 -0.16 -0.02 -0.05 -0.04 0.88 0.61 1omyA1 ALA 8 H 0.08 0.68 0.18 -0.55 8.40 8.80 1omyA1 ALA 8 HA 0.07 0.25 1.02 -0.75 4.34 4.93 1omyA1 ALA 8 HB3 -0.01 -0.05 -0.38 -0.04 1.41 0.93 1omyA1 GLN 9 H -0.17 0.72 0.25 -0.55 8.47 8.73 1omyA1 GLN 9 HA -0.09 0.14 0.75 -0.75 4.36 4.41 1omyA1 GLN 9 HB2 -0.30 -0.05 0.07 -0.04 2.15 1.84 1omyA1 GLN 9 HB3 -0.80 -0.01 -0.13 -0.04 2.02 1.05 1omyA1 GLN 9 HG2 -0.40 0.12 -0.22 -0.04 2.40 1.86 1omyA1 GLN 9 HG3 -0.28 0.12 -0.40 -0.04 2.39 1.78 1omyA1 GLN 9 HE21 -0.20 -0.06 -0.03 -0.04 6.97 6.64 1omyA1 GLN 9 HE22 -0.24 0.03 -0.04 -0.04 7.69 7.40 1omyA1 ASN 10 H -0.26 0.12 0.12 -0.55 8.53 7.97 1omyA1 ASN 10 HA -0.36 -0.08 0.51 -0.75 4.76 4.08 1omyA1 ASN 10 HB2 -0.67 -0.00 0.13 -0.04 2.88 2.30 1omyA1 ASN 10 HB3 -2.25 0.03 0.05 -0.04 2.79 0.58 1omyA1 ASN 10 HD21 -0.12 0.03 0.04 -0.04 7.03 6.94 1omyA1 ASN 10 HD22 -0.26 -0.00 0.06 -0.04 7.74 7.50 1omyA1 TYR 11 H -0.18 0.64 0.04 -0.55 8.29 8.24 1omyA1 TYR 11 HA -0.16 -0.06 0.47 -0.75 4.56 4.05 1omyA1 TYR 11 HB2 -0.94 -0.00 0.21 -0.04 3.06 2.28 1omyA1 TYR 11 HB3 -0.45 0.04 0.04 -0.04 2.98 2.57 1omyA1 TYR 11 HD2 -0.13 0.03 -0.00 -0.04 7.15 7.01 1omyA1 TYR 11 HE2 -0.03 0.01 -0.01 -0.04 6.85 6.77 1omyA1 ASN 12 H -0.05 0.16 0.09 -0.55 8.53 8.19 1omyA1 ASN 12 HA -0.01 0.03 0.25 -0.75 4.76 4.28 1omyA1 ASN 12 HB2 0.10 -0.08 -0.16 -0.04 2.88 2.70 1omyA1 ASN 12 HB3 0.11 0.22 0.15 -0.04 2.79 3.23 1omyA1 ASN 12 HD21 0.08 0.33 -0.37 -0.04 7.03 7.03 1omyA1 ASN 12 HD22 0.12 -0.05 -0.28 -0.04 7.74 7.49 1omyA1 CYS 13 H -0.11 0.48 0.03 -0.55 8.50 8.35 1omyA1 CYS 13 HA -0.08 0.13 0.83 -0.75 4.58 4.70 1omyA1 CYS 13 HB2 -0.18 0.01 -0.21 -0.04 2.97 2.54 1omyA1 CYS 13 HB3 -0.11 0.03 -0.02 -0.04 2.97 2.82 1omyA1 VAL 14 H -0.19 0.09 0.08 -0.55 8.24 7.68 1omyA1 VAL 14 HA -0.05 0.34 0.65 -0.75 4.13 4.31 1omyA1 VAL 14 HB -0.09 -0.03 0.06 -0.04 2.12 2.02 1omyA1 VAL 14 HG13 -0.36 0.01 -0.09 -0.04 0.97 0.49 1omyA1 VAL 14 HG23 -0.54 -0.01 -0.24 -0.04 0.95 0.12 1omyA1 TYR 15 H 0.19 0.24 0.14 -0.55 8.29 8.31 1omyA1 TYR 15 HA -0.00 0.14 0.76 -0.75 4.56 4.70 1omyA1 TYR 15 HB2 0.07 -0.07 0.18 -0.04 3.06 3.19 1omyA1 TYR 15 HB3 0.21 0.02 -0.02 -0.04 2.98 3.15 1omyA1 TYR 15 HD2 0.08 0.07 -0.16 -0.04 7.15 7.10 1omyA1 TYR 15 HE2 0.00 0.07 -0.30 -0.04 6.85 6.58 1omyA1 HIS 16 H 0.06 0.14 0.06 -0.55 8.41 8.13 1omyA1 HIS 16 HA 0.15 0.34 0.74 -0.75 4.63 5.11 1omyA1 HIS 16 HB2 0.02 -0.08 0.11 -0.04 3.26 3.27 1omyA1 HIS 16 HB3 0.03 0.02 0.07 -0.04 3.20 3.28 1omyA1 HIS 16 HD2 -0.01 -0.02 -0.00 -0.04 6.97 6.90 1omyA1 HIS 16 HE1 0.07 0.02 -0.04 -0.04 7.75 7.76 1omyA1 CYS 17 H 0.28 0.53 0.11 -0.55 8.50 8.87 1omyA1 CYS 17 HA 0.07 0.11 0.71 -0.75 4.58 4.71 1omyA1 CYS 17 HB2 0.27 -0.19 -0.03 -0.04 2.97 2.97 1omyA1 CYS 17 HB3 0.38 0.11 -0.35 -0.04 2.97 3.06 1omyA1 ALA 18 H 0.11 -0.15 0.20 -0.55 8.40 8.02 1omyA1 ALA 18 HA 0.11 0.23 0.80 -0.75 4.34 4.73 1omyA1 ALA 18 HB3 0.02 0.02 0.01 -0.04 1.41 1.41 1omyA1 ARG 19 H 0.15 -0.07 0.20 -0.55 8.46 8.20 1omyA1 ARG 19 HA 0.18 0.32 1.10 -0.75 4.34 5.19 1omyA1 ARG 19 HB2 0.13 -0.03 0.11 -0.04 1.90 2.07 1omyA1 ARG 19 HB3 0.11 -0.13 0.06 -0.04 1.80 1.80 1omyA1 ARG 19 HG2 0.10 0.10 -0.02 -0.04 1.67 1.81 1omyA1 ARG 19 HG3 0.09 -0.01 -0.19 -0.04 1.67 1.52 1omyA1 ARG 19 HD2 0.05 0.08 -0.01 -0.04 3.22 3.30 1omyA1 ARG 19 HD3 0.06 0.01 -0.00 -0.04 3.22 3.25 1omyA1 ASP 20 H 0.11 0.26 0.20 -0.55 8.40 8.43 1omyA1 ASP 20 HA 0.11 0.00 0.41 -0.75 4.63 4.40 1omyA1 ASP 20 HB2 0.05 0.03 0.16 -0.04 2.71 2.91 1omyA1 ASP 20 HB3 0.05 0.14 0.13 -0.04 2.70 2.98 1omyA1 ALA 21 H 0.08 0.08 -0.10 -0.55 8.40 7.92 1omyA1 ALA 21 HA 0.03 0.13 0.38 -0.75 4.34 4.12 1omyA1 ALA 21 HB3 0.06 0.03 0.05 -0.04 1.41 1.50 1omyA1 TYR 22 H 0.20 0.08 -0.29 -0.55 8.29 7.73 1omyA1 TYR 22 HA 0.02 0.10 0.41 -0.75 4.56 4.33 1omyA1 TYR 22 HB2 0.04 -0.00 0.08 -0.04 3.06 3.13 1omyA1 TYR 22 HB3 0.05 0.03 0.10 -0.04 2.98 3.12 1omyA1 TYR 22 HD2 0.05 -0.03 -0.07 -0.04 7.15 7.05 1omyA1 TYR 22 HE2 0.08 0.05 -0.11 -0.04 6.85 6.82 1omyA1 CYS 23 H 0.10 0.23 -0.27 -0.55 8.50 8.01 1omyA1 CYS 23 HA -0.35 0.08 0.34 -0.75 4.58 3.89 1omyA1 CYS 23 HB2 0.05 0.01 -0.21 -0.04 2.97 2.78 1omyA1 CYS 23 HB3 -0.01 -0.00 -0.13 -0.04 2.97 2.78 1omyA1 ASN 24 H -0.03 0.57 -0.20 -0.55 8.53 8.32 1omyA1 ASN 24 HA -0.06 -0.06 0.39 -0.75 4.76 4.27 1omyA1 ASN 24 HB2 -0.01 0.15 0.15 -0.04 2.88 3.13 1omyA1 ASN 24 HB3 -0.02 0.03 0.11 -0.04 2.79 2.87 1omyA1 ASN 24 HD21 -0.02 0.05 -0.00 -0.04 7.03 7.01 1omyA1 ASN 24 HD22 -0.02 0.00 -0.08 -0.04 7.74 7.60 1omyA1 GLU 25 H -0.09 0.46 -0.21 -0.55 8.60 8.21 1omyA1 GLU 25 HA -0.07 0.04 0.40 -0.75 4.29 3.91 1omyA1 GLU 25 HB2 -0.04 -0.01 0.11 -0.04 2.09 2.10 1omyA1 GLU 25 HB3 -0.11 0.11 0.15 -0.04 1.99 2.09 1omyA1 GLU 25 HG2 -0.08 0.02 -0.25 -0.04 2.34 2.00 1omyA1 GLU 25 HG3 -0.04 -0.02 0.02 -0.04 2.34 2.26 1omyA1 LEU 26 H -0.32 0.45 -0.18 -0.55 8.37 7.77 1omyA1 LEU 26 HA -0.24 0.03 0.36 -0.75 4.35 3.75 1omyA1 LEU 26 HB2 -0.68 -0.01 0.05 -0.04 1.64 0.96 1omyA1 LEU 26 HB3 -0.49 0.03 0.12 -0.04 1.64 1.26 1omyA1 LEU 26 HG -0.44 0.03 -0.37 -0.04 1.64 0.81 1omyA1 LEU 26 HD13 -0.46 -0.00 -0.03 -0.04 0.93 0.40 1omyA1 LEU 26 HD23 -0.84 -0.02 -0.08 -0.04 0.89 -0.09 1omyA1 CYS 27 H -0.19 0.64 -0.18 -0.55 8.50 8.22 1omyA1 CYS 27 HA -0.16 0.06 0.41 -0.75 4.58 4.14 1omyA1 CYS 27 HB2 -0.11 0.02 -0.11 -0.04 2.97 2.73 1omyA1 CYS 27 HB3 -0.11 -0.00 -0.13 -0.04 2.97 2.69 1omyA1 THR 28 H -0.10 0.58 -0.17 -0.55 8.28 8.05 1omyA1 THR 28 HA -0.06 0.24 0.40 -0.75 4.39 4.21 1omyA1 THR 28 HB -0.04 -0.03 0.02 -0.04 4.32 4.22 1omyA1 THR 28 HG23 -0.05 0.04 -0.10 -0.04 1.22 1.08 1omyA1 LYS 29 H -0.09 0.47 -0.28 -0.55 8.42 7.97 1omyA1 LYS 29 HA -0.05 0.02 0.46 -0.75 4.32 4.00 1omyA1 LYS 29 HB2 -0.09 0.12 0.09 -0.04 1.87 1.95 1omyA1 LYS 29 HB3 -0.05 -0.07 0.09 -0.04 1.79 1.71 1omyA1 LYS 29 HG2 -0.04 -0.07 0.04 -0.04 1.46 1.35 1omyA1 LYS 29 HG3 -0.06 0.27 0.11 -0.04 1.46 1.73 1omyA1 LYS 29 HD2 -0.06 -0.01 -0.07 -0.04 1.69 1.51 1omyA1 LYS 29 HD3 -0.03 -0.03 0.00 -0.04 1.68 1.58 1omyA1 LYS 29 HE2 -0.03 -0.03 -0.03 -0.04 2.99 2.85 1omyA1 LYS 29 HE3 -0.01 -0.05 -0.02 -0.04 2.99 2.86 1omyA1 ASN 30 H -0.09 0.25 -0.75 -0.55 8.53 7.40 1omyA1 ASN 30 HA -0.05 0.12 0.80 -0.75 4.76 4.87 1omyA1 ASN 30 HB2 -0.11 0.11 0.16 -0.04 2.88 3.00 1omyA1 ASN 30 HB3 -0.07 -0.07 0.19 -0.04 2.79 2.80 1omyA1 ASN 30 HD21 -0.13 -0.12 -0.04 -0.04 7.03 6.70 1omyA1 ASN 30 HD22 -0.17 0.59 0.07 -0.04 7.74 8.19 1omyA1 GLY 31 H -0.05 0.46 -0.36 -0.55 8.43 7.93 1omyA1 GLY 31 HA2 -0.04 0.00 0.33 -0.51 4.01 3.80 1omyA1 GLY 31 HA3 -0.04 0.03 0.58 -0.51 4.01 4.07 1omyA1 ALA 32 H -0.07 0.40 -0.09 -0.55 8.40 8.09 1omyA1 ALA 32 HA -0.06 0.38 0.54 -0.75 4.34 4.45 1omyA1 ALA 32 HB3 -0.09 -0.04 -0.16 -0.04 1.41 1.08 1omyA1 LYS 33 H -0.05 0.55 0.32 -0.55 8.42 8.68 1omyA1 LYS 33 HA -0.03 0.08 0.55 -0.75 4.32 4.16 1omyA1 LYS 33 HB2 -0.03 0.02 0.13 -0.04 1.87 1.95 1omyA1 LYS 33 HB3 -0.04 -0.02 0.08 -0.04 1.79 1.78 1omyA1 LYS 33 HG2 -0.02 -0.04 -0.19 -0.04 1.46 1.16 1omyA1 LYS 33 HG3 -0.02 0.01 0.04 -0.04 1.46 1.44 1omyA1 LYS 33 HD2 -0.02 0.02 -0.02 -0.04 1.69 1.63 1omyA1 LYS 33 HD3 -0.02 -0.05 -0.08 -0.04 1.68 1.49 1omyA1 LYS 33 HE2 -0.01 -0.03 -0.05 -0.04 2.99 2.86 1omyA1 LYS 33 HE3 -0.01 0.01 -0.02 -0.04 2.99 2.93 1omyA1 SER 34 H -0.05 0.28 0.18 -0.55 8.46 8.32 1omyA1 SER 34 HA -0.04 0.17 0.53 -0.75 4.49 4.40 1omyA1 SER 34 HB2 -0.02 -0.05 0.15 -0.04 3.95 3.99 1omyA1 SER 34 HB3 -0.02 0.13 -0.19 -0.04 3.93 3.81 1omyA1 GLY 35 H -0.02 0.28 0.23 -0.55 8.43 8.37 1omyA1 GLY 35 HA2 -0.03 0.30 0.81 -0.51 4.01 4.57 1omyA1 GLY 35 HA3 -0.06 0.08 0.15 -0.51 4.01 3.67 1omyA1 SER 36 H 0.06 0.61 0.35 -0.55 8.46 8.93 1omyA1 SER 36 HA 0.06 0.09 0.72 -0.75 4.49 4.59 1omyA1 SER 36 HB2 0.05 -0.10 0.08 -0.04 3.95 3.95 1omyA1 SER 36 HB3 0.04 0.07 -0.17 -0.04 3.93 3.83 1omyA1 CYS 37 H 0.11 0.08 -0.02 -0.55 8.50 8.13 1omyA1 CYS 37 HA 0.20 0.38 0.78 -0.75 4.58 5.18 1omyA1 CYS 37 HB2 0.21 0.04 -0.42 -0.04 2.97 2.76 1omyA1 CYS 37 HB3 0.24 -0.11 -0.33 -0.04 2.97 2.73 1omyA1 PRO 38 HA 0.05 -0.03 0.51 -0.51 4.44 4.46 1omyA1 PRO 38 HB2 0.00 0.20 -0.02 -0.04 2.28 2.42 1omyA1 PRO 38 HB3 -0.04 -0.03 0.05 -0.04 2.02 1.97 1omyA1 PRO 38 HG2 0.24 0.11 0.04 -0.04 2.03 2.37 1omyA1 PRO 38 HG3 -0.08 -0.00 -0.00 -0.04 2.03 1.91 1omyA1 PRO 38 HD2 0.21 0.41 0.18 -0.04 3.68 4.44 1omyA1 PRO 38 HD3 0.10 -0.02 -0.24 -0.04 3.65 3.45 1omyA1 TYR 39 H 0.09 0.08 0.22 -0.55 8.29 8.12 1omyA1 TYR 39 HA -0.87 0.07 0.59 -0.75 4.56 3.59 1omyA1 TYR 39 HB2 -0.18 -0.05 0.21 -0.04 3.06 2.99 1omyA1 TYR 39 HB3 -0.46 0.02 0.04 -0.04 2.98 2.54 1omyA1 TYR 39 HD2 0.02 0.01 -0.04 -0.04 7.15 7.10 1omyA1 TYR 39 HE2 0.16 0.03 0.04 -0.04 6.85 7.04 1omyA1 LEU 40 H -0.04 0.06 0.08 -0.55 8.37 7.92 1omyA1 LEU 40 HA -0.09 0.21 0.86 -0.75 4.35 4.57 1omyA1 LEU 40 HB2 -0.03 -0.03 0.05 -0.04 1.64 1.59 1omyA1 LEU 40 HB3 -0.03 0.04 0.03 -0.04 1.64 1.64 1omyA1 LEU 40 HG -0.02 -0.10 -0.10 -0.04 1.64 1.38 1omyA1 LEU 40 HD13 0.00 0.01 -0.01 -0.04 0.93 0.89 1omyA1 LEU 40 HD23 -0.02 0.05 -0.06 -0.04 0.89 0.81 1omyA1 GLY 41 H -0.03 0.35 0.08 -0.55 8.43 8.29 1omyA1 GLY 41 HA2 0.00 0.03 0.22 -0.51 4.01 3.75 1omyA1 GLY 41 HA3 0.08 0.15 0.42 -0.51 4.01 4.15 1omyA1 GLU 42 H 0.09 0.16 0.07 -0.55 8.60 8.38 1omyA1 GLU 42 HA -0.11 0.05 0.34 -0.75 4.29 3.82 1omyA1 GLU 42 HB2 0.06 -0.02 0.12 -0.04 2.09 2.20 1omyA1 GLU 42 HB3 0.03 0.03 0.00 -0.04 1.99 2.02 1omyA1 GLU 42 HG2 -0.33 0.04 -0.05 -0.04 2.34 1.95 1omyA1 GLU 42 HG3 -0.11 -0.02 0.08 -0.04 2.34 2.25 1omyA1 HIS 43 H -0.25 0.10 -0.45 -0.55 8.41 7.26 1omyA1 HIS 43 HA -0.14 0.13 0.69 -0.75 4.63 4.57 1omyA1 HIS 43 HB2 -1.32 -0.06 -0.02 -0.04 3.26 1.82 1omyA1 HIS 43 HB3 -0.36 0.06 -0.11 -0.04 3.20 2.75 1omyA1 HIS 43 HD2 -0.20 -0.07 -0.16 -0.04 6.97 6.50 1omyA1 HIS 43 HE1 -0.02 0.04 -0.04 -0.04 7.75 7.68 1omyA1 LYS 44 H 0.03 0.12 -0.01 -0.55 8.42 8.01 1omyA1 LYS 44 HA -0.05 0.11 0.40 -0.75 4.32 4.02 1omyA1 LYS 44 HB2 0.14 -0.06 0.08 -0.04 1.87 2.00 1omyA1 LYS 44 HB3 -0.03 0.12 0.13 -0.04 1.79 1.96 1omyA1 LYS 44 HG2 -0.05 -0.12 0.14 -0.04 1.46 1.39 1omyA1 LYS 44 HG3 -0.01 0.03 0.02 -0.04 1.46 1.46 1omyA1 LYS 44 HD2 0.07 0.01 0.03 -0.04 1.69 1.76 1omyA1 LYS 44 HD3 0.02 -0.04 0.03 -0.04 1.68 1.64 1omyA1 LYS 44 HE2 0.04 0.02 0.03 -0.04 2.99 3.03 1omyA1 LYS 44 HE3 0.11 0.01 0.02 -0.04 2.99 3.10 1omyA1 PHE 45 H -0.35 0.38 0.28 -0.55 8.34 8.09 1omyA1 PHE 45 HA 0.08 0.04 0.27 -0.75 4.62 4.26 1omyA1 PHE 45 HB2 0.05 0.07 -0.06 -0.04 3.15 3.16 1omyA1 PHE 45 HB3 0.01 0.08 0.27 -0.04 3.06 3.38 1omyA1 PHE 45 HD2 -0.24 0.04 -0.03 -0.04 7.28 7.01 1omyA1 PHE 45 HE2 -0.83 -0.03 0.03 -0.04 7.38 6.51 1omyA1 PHE 45 HZ -0.17 -0.04 0.02 -0.04 7.32 7.09 1omyA1 ALA 46 H 0.23 0.37 -0.09 -0.55 8.40 8.36 1omyA1 ALA 46 HA 0.18 0.21 0.77 -0.75 4.34 4.75 1omyA1 ALA 46 HB3 0.05 0.02 -0.24 -0.04 1.41 1.20 1omyA1 CYS 47 H 0.23 0.46 0.22 -0.55 8.50 8.86 1omyA1 CYS 47 HA 0.18 0.15 0.62 -0.75 4.58 4.78 1omyA1 CYS 47 HB2 0.09 -0.00 0.19 -0.04 2.97 3.21 1omyA1 CYS 47 HB3 -0.02 -0.00 -0.01 -0.04 2.97 2.90 1omyA1 TYR 48 H 0.16 0.59 0.43 -0.55 8.29 8.91 1omyA1 TYR 48 HA -0.23 0.17 0.87 -0.75 4.56 4.62 1omyA1 TYR 48 HB2 -0.24 0.09 -0.02 -0.04 3.06 2.85 1omyA1 TYR 48 HB3 -0.11 -0.11 0.12 -0.04 2.98 2.83 1omyA1 TYR 48 HD2 -0.96 -0.03 -0.21 -0.04 7.15 5.91 1omyA1 TYR 48 HE2 -0.24 -0.03 -0.12 -0.04 6.85 6.42 1omyA1 CYS 49 H -0.48 0.71 0.35 -0.55 8.50 8.53 1omyA1 CYS 49 HA -0.16 0.21 1.12 -0.75 4.58 5.01 1omyA1 CYS 49 HB2 -0.22 0.02 0.11 -0.04 2.97 2.84 1omyA1 CYS 49 HB3 -0.15 0.06 0.04 -0.04 2.97 2.88 1omyA1 LYS 50 H -0.11 0.59 0.28 -0.55 8.42 8.62 1omyA1 LYS 50 HA -0.15 0.09 0.97 -0.75 4.32 4.47 1omyA1 LYS 50 HB2 -0.04 -0.04 0.06 -0.04 1.87 1.81 1omyA1 LYS 50 HB3 -0.03 0.03 -0.02 -0.04 1.79 1.73 1omyA1 LYS 50 HG2 0.03 0.03 -0.11 -0.04 1.46 1.37 1omyA1 LYS 50 HG3 0.03 -0.01 -0.29 -0.04 1.46 1.15 1omyA1 LYS 50 HD2 0.02 -0.01 -0.11 -0.04 1.69 1.55 1omyA1 LYS 50 HD3 0.02 0.02 -0.07 -0.04 1.68 1.61 1omyA1 LYS 50 HE2 0.12 0.01 -0.08 -0.04 2.99 3.00 1omyA1 LYS 50 HE3 0.13 -0.01 -0.13 -0.04 2.99 2.94 1omyA1 ASP 51 H -0.08 0.15 -0.00 -0.55 8.40 7.92 1omyA1 ASP 51 HA -0.05 0.03 0.28 -0.75 4.63 4.14 1omyA1 ASP 51 HB2 -0.04 0.02 0.17 -0.04 2.71 2.82 1omyA1 ASP 51 HB3 -0.04 0.08 0.23 -0.04 2.70 2.94 1omyA1 LEU 52 H -0.09 0.56 0.11 -0.55 8.37 8.41 1omyA1 LEU 52 HA -0.07 0.17 0.47 -0.75 4.35 4.17 1omyA1 LEU 52 HB2 -0.13 -0.14 -0.10 -0.04 1.64 1.23 1omyA1 LEU 52 HB3 -0.09 0.00 -0.05 -0.04 1.64 1.46 1omyA1 LEU 52 HG -0.06 0.18 -0.12 -0.04 1.64 1.60 1omyA1 LEU 52 HD13 -0.09 -0.01 -0.04 -0.04 0.93 0.74 1omyA1 LEU 52 HD23 -0.08 -0.01 -0.19 -0.04 0.89 0.56 1omyA1 PRO 53 HA -0.03 0.03 0.47 -0.51 4.44 4.40 1omyA1 PRO 53 HB2 -0.03 -0.05 0.09 -0.04 2.28 2.25 1omyA1 PRO 53 HB3 -0.02 -0.02 0.11 -0.04 2.02 2.04 1omyA1 PRO 53 HG2 -0.03 0.12 0.16 -0.04 2.03 2.24 1omyA1 PRO 53 HG3 -0.03 0.09 0.10 -0.04 2.03 2.15 1omyA1 PRO 53 HD2 -0.05 0.16 0.17 -0.04 3.68 3.92 1omyA1 PRO 53 HD3 -0.05 0.22 -0.07 -0.04 3.65 3.71 1omyA1 ASP 54 H -0.02 0.15 0.18 -0.55 8.40 8.16 1omyA1 ASP 54 HA -0.02 0.12 0.27 -0.75 4.63 4.25 1omyA1 ASP 54 HB2 -0.01 -0.00 0.06 -0.04 2.71 2.72 1omyA1 ASP 54 HB3 -0.01 0.11 0.13 -0.04 2.70 2.89 1omyA1 ASN 55 H -0.01 -0.01 -0.44 -0.55 8.53 7.52 1omyA1 ASN 55 HA -0.00 0.15 0.58 -0.75 4.76 4.74 1omyA1 ASN 55 HB2 -0.00 -0.01 0.08 -0.04 2.88 2.91 1omyA1 ASN 55 HB3 -0.00 -0.05 0.01 -0.04 2.79 2.70 1omyA1 ASN 55 HD21 -0.01 0.02 -0.07 -0.04 7.03 6.93 1omyA1 ASN 55 HD22 -0.01 -0.02 -0.07 -0.04 7.74 7.60 1omyA1 VAL 56 H -0.02 0.48 -0.26 -0.55 8.24 7.90 1omyA1 VAL 56 HA -0.01 0.07 0.57 -0.75 4.13 4.00 1omyA1 VAL 56 HB -0.03 0.05 0.02 -0.04 2.12 2.11 1omyA1 VAL 56 HG13 -0.03 0.01 -0.07 -0.04 0.97 0.84 1omyA1 VAL 56 HG23 -0.03 -0.01 0.07 -0.04 0.95 0.93 1omyA1 PRO 57 HA 0.01 0.04 0.46 -0.51 4.44 4.44 1omyA1 PRO 57 HB2 0.02 -0.02 -0.08 -0.04 2.28 2.16 1omyA1 PRO 57 HB3 0.02 -0.01 0.07 -0.04 2.02 2.06 1omyA1 PRO 57 HG2 0.04 0.14 0.18 -0.04 2.03 2.35 1omyA1 PRO 57 HG3 0.01 -0.04 0.09 -0.04 2.03 2.06 1omyA1 PRO 57 HD2 0.00 0.05 0.26 -0.04 3.68 3.95 1omyA1 PRO 57 HD3 0.01 0.17 0.24 -0.04 3.65 4.03 1omyA1 ILE 58 H 0.02 0.17 0.16 -0.55 8.25 8.04 1omyA1 ILE 58 HA 0.03 0.12 0.92 -0.75 4.18 4.49 1omyA1 ILE 58 HB 0.04 0.01 -0.02 -0.04 1.89 1.87 1omyA1 ILE 58 HG12 0.02 -0.00 -0.01 -0.04 1.49 1.46 1omyA1 ILE 58 HG13 0.04 -0.01 -0.35 -0.04 1.21 0.84 1omyA1 ILE 58 HG23 -0.01 0.06 -0.32 -0.04 0.93 0.61 1omyA1 ILE 58 HD13 0.02 -0.01 -0.11 -0.04 0.88 0.74 1omyA1 ARG 59 H 0.06 0.57 0.09 -0.55 8.46 8.63 1omyA1 ARG 59 HA -0.01 0.01 0.38 -0.75 4.34 3.96 1omyA1 ARG 59 HB2 -0.10 0.03 -0.17 -0.04 1.90 1.62 1omyA1 ARG 59 HB3 -0.03 -0.08 0.05 -0.04 1.80 1.71 1omyA1 ARG 59 HG2 -1.03 -0.09 -0.15 -0.04 1.67 0.36 1omyA1 ARG 59 HG3 -0.13 0.14 -0.29 -0.04 1.67 1.36 1omyA1 ARG 59 HD2 -0.09 0.03 -0.30 -0.04 3.22 2.83 1omyA1 ARG 59 HD3 -0.20 -0.13 -0.45 -0.04 3.22 2.39 1omyA1 VAL 60 H 0.04 0.16 0.14 -0.55 8.24 8.03 1omyA1 VAL 60 HA 0.09 0.16 0.84 -0.75 4.13 4.46 1omyA1 VAL 60 HB 0.05 0.01 0.12 -0.04 2.12 2.26 1omyA1 VAL 60 HG13 0.05 0.01 -0.18 -0.04 0.97 0.82 1omyA1 VAL 60 HG23 0.05 0.03 -0.05 -0.04 0.95 0.94 1omyA1 PRO 61 HA 0.09 0.01 0.44 -0.51 4.44 4.47 1omyA1 PRO 61 HB2 0.04 0.00 0.06 -0.04 2.28 2.35 1omyA1 PRO 61 HB3 0.04 -0.01 0.09 -0.04 2.02 2.11 1omyA1 PRO 61 HG2 0.04 0.02 0.08 -0.04 2.03 2.14 1omyA1 PRO 61 HG3 0.06 0.03 0.08 -0.04 2.03 2.17 1omyA1 PRO 61 HD2 0.05 0.09 0.18 -0.04 3.68 3.96 1omyA1 PRO 61 HD3 0.07 0.13 0.21 -0.04 3.65 4.02 1omyA1 GLY 62 H 0.07 0.08 0.19 -0.55 8.43 8.22 1omyA1 GLY 62 HA2 0.04 -0.08 0.34 -0.51 4.01 3.80 1omyA1 GLY 62 HA3 0.06 0.25 0.87 -0.51 4.01 4.69 1omyA1 LYS 63 H 0.03 0.07 0.15 -0.55 8.42 8.12 1omyA1 LYS 63 HA 0.08 0.06 0.66 -0.75 4.32 4.37 1omyA1 LYS 63 HB2 0.03 -0.07 0.10 -0.04 1.87 1.89 1omyA1 LYS 63 HB3 0.01 -0.02 0.08 -0.04 1.79 1.82 1omyA1 LYS 63 HG2 0.08 0.32 -0.11 -0.04 1.46 1.70 1omyA1 LYS 63 HG3 0.05 -0.06 0.08 -0.04 1.46 1.49 1omyA1 LYS 63 HD2 0.01 -0.06 0.01 -0.04 1.69 1.62 1omyA1 LYS 63 HD3 0.01 -0.03 -0.04 -0.04 1.68 1.59 1omyA1 LYS 63 HE2 0.02 -0.05 0.01 -0.04 2.99 2.93 1omyA1 LYS 63 HE3 0.04 0.11 0.02 -0.04 2.99 3.13 1omyA1 CYS 64 H 0.09 0.03 0.22 -0.55 8.50 8.30 1omyA1 CYS 64 HA 0.10 0.35 0.47 -0.75 4.58 4.75 1omyA1 CYS 64 HB2 0.02 0.09 0.21 -0.04 2.97 3.25 1omyA1 CYS 64 HB3 0.06 -0.11 0.21 -0.04 2.97 3.09 1omyA1 HIS 65 H -0.08 0.58 0.17 -0.55 8.41 8.54 1omyA1 HIS 65 HA 0.05 0.15 0.51 -0.75 4.63 4.59 1omyA1 HIS 65 HB2 0.04 -0.05 0.05 -0.04 3.26 3.26 1omyA1 HIS 65 HB3 0.03 0.07 -0.23 -0.04 3.20 3.03 1omyA1 HIS 65 HD2 -0.08 -0.05 0.02 -0.04 6.97 6.82 1omyA1 HIS 65 HE1 0.05 -0.02 -0.05 -0.04 7.75 7.69