============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 5 0.840 -1.174 -1.760 5.451 -99.200 -91.000 TYR 14 0.840 -1.899 -0.788 -5.245 -99.200 -91.000 TYR 21 0.840 4.266 -6.556 -5.689 -99.200 -91.000 TYR 35 0.840 6.874 -3.364 6.242 -99.200 -91.000 TYR 37 0.840 2.066 -5.804 9.472 -99.200 -91.000 TRP 38 1.040 3.728 -11.872 3.604 -99.200 -91.000 TRP6 38 1.020 2.471 -13.767 2.847 -99.200 -91.000 TYR 44 0.840 2.835 0.257 6.494 -99.200 -91.000 TYR 46 0.840 7.475 2.500 6.226 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nraA1 LYS 1 HA -0.02 0.11 0.08 -0.75 4.32 3.75 1nraA1 LYS 1 HB2 -0.00 -0.20 -0.13 -0.04 1.87 1.50 1nraA1 LYS 1 HB3 -0.00 0.04 -0.06 -0.04 1.79 1.72 1nraA1 LYS 1 HG2 0.00 -0.06 0.02 -0.04 1.46 1.38 1nraA1 LYS 1 HG3 0.01 -0.06 -0.12 -0.04 1.46 1.25 1nraA1 LYS 1 HD2 0.01 0.08 0.04 -0.04 1.69 1.78 1nraA1 LYS 1 HD3 0.01 -0.02 0.02 -0.04 1.68 1.65 1nraA1 LYS 1 HE2 0.02 -0.03 -0.02 -0.04 2.99 2.91 1nraA1 LYS 1 HE3 0.02 -0.04 -0.02 -0.04 2.99 2.91 1nraA1 LYS 2 H -0.03 0.46 0.02 -0.55 8.42 8.30 1nraA1 LYS 2 HA -0.01 -0.01 0.44 -0.75 4.32 3.98 1nraA1 LYS 2 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 1nraA1 LYS 2 HB3 -0.02 0.16 0.01 -0.04 1.79 1.90 1nraA1 LYS 2 HG2 -0.04 0.01 -0.17 -0.04 1.46 1.22 1nraA1 LYS 2 HG3 -0.04 -0.02 -0.47 -0.04 1.46 0.89 1nraA1 LYS 2 HD2 -0.10 -0.16 -0.24 -0.04 1.69 1.15 1nraA1 LYS 2 HD3 -0.12 0.28 -0.52 -0.04 1.68 1.28 1nraA1 LYS 2 HE2 -0.10 -0.12 -0.23 -0.04 2.99 2.50 1nraA1 LYS 2 HE3 -0.07 -0.06 -0.11 -0.04 2.99 2.71 1nraA1 ASP 3 H -0.07 0.13 0.16 -0.55 8.40 8.07 1nraA1 ASP 3 HA -0.36 -0.04 0.60 -0.75 4.63 4.08 1nraA1 ASP 3 HB2 -0.22 -0.01 0.05 -0.04 2.71 2.50 1nraA1 ASP 3 HB3 -1.10 0.30 0.35 -0.04 2.70 2.21 1nraA1 GLY 4 H -1.20 0.36 0.29 -0.55 8.43 7.34 1nraA1 GLY 4 HA2 -0.90 0.02 0.29 -0.51 4.01 2.91 1nraA1 GLY 4 HA3 -0.41 0.22 0.62 -0.51 4.01 3.93 1nraA1 TYR 5 H -0.16 0.20 0.10 -0.55 8.29 7.88 1nraA1 TYR 5 HA -0.26 0.20 0.77 -0.75 4.56 4.52 1nraA1 TYR 5 HB2 -0.12 -0.09 0.21 -0.04 3.06 3.01 1nraA1 TYR 5 HB3 -0.11 0.01 -0.03 -0.04 2.98 2.81 1nraA1 TYR 5 HD2 -0.05 0.05 -0.01 -0.04 7.15 7.10 1nraA1 TYR 5 HE2 0.10 0.05 0.00 -0.04 6.85 6.96 1nraA1 PRO 6 HA -0.02 0.17 0.31 -0.51 4.44 4.38 1nraA1 PRO 6 HB2 0.36 -0.03 0.03 -0.04 2.28 2.60 1nraA1 PRO 6 HB3 0.04 0.10 0.02 -0.04 2.02 2.14 1nraA1 PRO 6 HG2 0.07 -0.01 0.02 -0.04 2.03 2.07 1nraA1 PRO 6 HG3 -0.08 0.03 0.01 -0.04 2.03 1.95 1nraA1 PRO 6 HD2 -0.05 0.08 0.12 -0.04 3.68 3.78 1nraA1 PRO 6 HD3 -0.29 0.36 0.19 -0.04 3.65 3.87 1nraA1 VAL 7 H -0.06 0.52 0.36 -0.55 8.24 8.51 1nraA1 VAL 7 HA -0.42 0.30 0.51 -0.75 4.13 3.77 1nraA1 VAL 7 HB -0.15 -0.34 -0.51 -0.04 2.12 1.08 1nraA1 VAL 7 HG13 -0.09 0.05 -0.32 -0.04 0.97 0.57 1nraA1 VAL 7 HG23 -0.07 0.04 -0.33 -0.04 0.95 0.55 1nraA1 ASP 8 H -0.42 0.28 0.16 -0.55 8.40 7.87 1nraA1 ASP 8 HA 0.05 0.20 0.40 -0.75 4.63 4.53 1nraA1 ASP 8 HB2 0.03 -0.11 0.23 -0.04 2.71 2.82 1nraA1 ASP 8 HB3 0.01 0.12 0.15 -0.04 2.70 2.93 1nraA1 SER 9 H 0.01 0.14 0.15 -0.55 8.46 8.22 1nraA1 SER 9 HA -0.01 0.19 0.44 -0.75 4.49 4.35 1nraA1 SER 9 HB2 -0.01 0.06 0.07 -0.04 3.95 4.03 1nraA1 SER 9 HB3 0.00 0.03 0.13 -0.04 3.93 4.05 1nraA1 GLY 10 H -0.04 -0.05 -0.34 -0.55 8.43 7.46 1nraA1 GLY 10 HA2 -0.03 0.22 0.48 -0.51 4.01 4.17 1nraA1 GLY 10 HA3 -0.04 -0.04 0.15 -0.51 4.01 3.56 1nraA1 ASN 11 H -0.07 0.30 -0.77 -0.55 8.53 7.44 1nraA1 ASN 11 HA -0.08 0.12 0.01 -0.75 4.76 4.06 1nraA1 ASN 11 HB2 -0.05 0.04 -0.50 -0.04 2.88 2.33 1nraA1 ASN 11 HB3 -0.06 0.11 0.26 -0.04 2.79 3.07 1nraA1 ASN 11 HD21 -0.04 0.06 -0.07 -0.04 7.03 6.94 1nraA1 ASN 11 HD22 -0.04 -0.24 -0.03 -0.04 7.74 7.39 1nraA1 CYS 12 H -0.16 -0.04 -0.17 -0.55 8.50 7.58 1nraA1 CYS 12 HA -0.13 0.21 0.80 -0.75 4.58 4.70 1nraA1 CYS 12 HB2 -0.19 -0.11 0.05 -0.04 2.97 2.68 1nraA1 CYS 12 HB3 -0.12 0.09 -0.07 -0.04 2.97 2.82 1nraA1 LYS 13 H -0.16 0.18 -0.02 -0.55 8.42 7.87 1nraA1 LYS 13 HA -0.25 0.30 0.20 -0.75 4.32 3.82 1nraA1 LYS 13 HB2 0.04 0.06 -0.13 -0.04 1.87 1.79 1nraA1 LYS 13 HB3 -0.07 -0.03 -0.07 -0.04 1.79 1.58 1nraA1 LYS 13 HG2 -0.14 -0.11 0.10 -0.04 1.46 1.26 1nraA1 LYS 13 HG3 -0.11 0.04 -0.07 -0.04 1.46 1.27 1nraA1 LYS 13 HD2 -0.43 0.02 -0.13 -0.04 1.69 1.12 1nraA1 LYS 13 HD3 -0.35 -0.02 -0.02 -0.04 1.68 1.25 1nraA1 LYS 13 HE2 -0.22 0.01 0.01 -0.04 2.99 2.76 1nraA1 LYS 13 HE3 -0.16 -0.07 0.03 -0.04 2.99 2.75 1nraA1 TYR 14 H -0.57 0.45 0.29 -0.55 8.29 7.91 1nraA1 TYR 14 HA -0.00 -0.07 0.37 -0.75 4.56 4.11 1nraA1 TYR 14 HB2 -0.08 -0.03 0.09 -0.04 3.06 3.00 1nraA1 TYR 14 HB3 -0.01 -0.02 0.10 -0.04 2.98 3.01 1nraA1 TYR 14 HD2 -0.03 -0.04 0.09 -0.04 7.15 7.13 1nraA1 TYR 14 HE2 -0.02 -0.04 -0.12 -0.04 6.85 6.62 1nraA1 GLU 15 H 0.12 0.03 0.18 -0.55 8.60 8.39 1nraA1 GLU 15 HA -0.02 0.08 0.78 -0.75 4.29 4.38 1nraA1 GLU 15 HB2 0.01 -0.05 0.14 -0.04 2.09 2.16 1nraA1 GLU 15 HB3 -0.08 -0.08 0.19 -0.04 1.99 1.98 1nraA1 GLU 15 HG2 -0.14 0.16 0.18 -0.04 2.34 2.50 1nraA1 GLU 15 HG3 -0.06 0.12 0.04 -0.04 2.34 2.40 1nraA1 CYS 16 H -0.12 0.31 0.15 -0.55 8.50 8.29 1nraA1 CYS 16 HA 0.44 0.06 0.40 -0.75 4.58 4.73 1nraA1 CYS 16 HB2 0.30 -0.11 -0.00 -0.04 2.97 3.12 1nraA1 CYS 16 HB3 0.18 0.17 -0.09 -0.04 2.97 3.19 1nraA1 LEU 17 H 0.32 -0.08 0.17 -0.55 8.37 8.24 1nraA1 LEU 17 HA 0.75 0.25 0.90 -0.75 4.35 5.49 1nraA1 LEU 17 HB2 0.19 -0.05 0.02 -0.04 1.64 1.77 1nraA1 LEU 17 HB3 0.34 0.06 0.08 -0.04 1.64 2.07 1nraA1 LEU 17 HG 0.09 -0.15 -0.21 -0.04 1.64 1.33 1nraA1 LEU 17 HD13 0.03 0.02 -0.04 -0.04 0.93 0.89 1nraA1 LEU 17 HD23 0.13 0.11 -0.24 -0.04 0.89 0.84 1nraA1 LYS 18 H 0.30 -0.13 0.19 -0.55 8.42 8.22 1nraA1 LYS 18 HA 0.22 0.35 0.93 -0.75 4.32 5.06 1nraA1 LYS 18 HB2 0.16 -0.05 0.13 -0.04 1.87 2.07 1nraA1 LYS 18 HB3 0.13 -0.22 0.27 -0.04 1.79 1.94 1nraA1 LYS 18 HG2 0.08 0.06 0.06 -0.04 1.46 1.62 1nraA1 LYS 18 HG3 0.13 0.10 -0.32 -0.04 1.46 1.33 1nraA1 LYS 18 HD2 0.07 0.04 -0.04 -0.04 1.69 1.73 1nraA1 LYS 18 HD3 0.08 -0.06 0.02 -0.04 1.68 1.68 1nraA1 LYS 18 HE2 0.04 0.02 0.02 -0.04 2.99 3.03 1nraA1 LYS 18 HE3 0.04 0.00 0.03 -0.04 2.99 3.03 1nraA1 ASP 19 H 0.15 0.19 0.23 -0.55 8.40 8.42 1nraA1 ASP 19 HA 0.22 0.14 0.86 -0.75 4.63 5.09 1nraA1 ASP 19 HB2 0.17 0.07 0.11 -0.04 2.71 3.02 1nraA1 ASP 19 HB3 0.12 0.04 0.14 -0.04 2.70 2.96 1nraA1 ASP 20 H 0.13 0.06 0.14 -0.55 8.40 8.18 1nraA1 ASP 20 HA 0.09 0.18 0.53 -0.75 4.63 4.67 1nraA1 ASP 20 HB2 0.08 0.10 0.11 -0.04 2.71 2.96 1nraA1 ASP 20 HB3 0.08 0.02 0.16 -0.04 2.70 2.92 1nraA1 TYR 21 H 0.23 -0.02 -0.36 -0.55 8.29 7.59 1nraA1 TYR 21 HA 0.03 0.13 0.43 -0.75 4.56 4.39 1nraA1 TYR 21 HB2 0.06 -0.00 0.07 -0.04 3.06 3.15 1nraA1 TYR 21 HB3 0.08 -0.06 0.01 -0.04 2.98 2.97 1nraA1 TYR 21 HD2 0.03 -0.14 0.12 -0.04 7.15 7.12 1nraA1 TYR 21 HE2 0.00 0.15 0.02 -0.04 6.85 6.98 1nraA1 CYS 22 H 0.09 0.04 -0.55 -0.55 8.50 7.53 1nraA1 CYS 22 HA -0.27 0.11 0.36 -0.75 4.58 4.02 1nraA1 CYS 22 HB2 0.08 0.03 -0.12 -0.04 2.97 2.92 1nraA1 CYS 22 HB3 -0.02 0.11 -0.42 -0.04 2.97 2.60 1nraA1 ASN 23 H 0.06 0.35 0.01 -0.55 8.53 8.40 1nraA1 ASN 23 HA 0.05 -0.01 0.43 -0.75 4.76 4.48 1nraA1 ASN 23 HB2 0.08 0.11 0.26 -0.04 2.88 3.29 1nraA1 ASN 23 HB3 0.05 -0.04 0.16 -0.04 2.79 2.92 1nraA1 ASN 23 HD21 0.04 -0.04 -0.01 -0.04 7.03 6.97 1nraA1 ASN 23 HD22 0.03 0.05 0.03 -0.04 7.74 7.81 1nraA1 ASP 24 H 0.03 0.42 -0.26 -0.55 8.40 8.03 1nraA1 ASP 24 HA 0.01 0.07 0.43 -0.75 4.63 4.39 1nraA1 ASP 24 HB2 0.06 0.07 0.15 -0.04 2.71 2.96 1nraA1 ASP 24 HB3 0.06 -0.08 0.18 -0.04 2.70 2.82 1nraA1 LEU 25 H -0.11 0.36 -0.02 -0.55 8.37 8.06 1nraA1 LEU 25 HA -0.13 -0.03 0.32 -0.75 4.35 3.76 1nraA1 LEU 25 HB2 -0.34 -0.07 0.14 -0.04 1.64 1.33 1nraA1 LEU 25 HB3 -0.47 0.19 0.16 -0.04 1.64 1.47 1nraA1 LEU 25 HG -0.33 -0.03 0.01 -0.04 1.64 1.24 1nraA1 LEU 25 HD13 -0.52 -0.02 0.02 -0.04 0.93 0.37 1nraA1 LEU 25 HD23 -0.24 0.01 -0.14 -0.04 0.89 0.49 1nraA1 CYS 26 H -0.10 0.26 -1.15 -0.55 8.50 6.96 1nraA1 CYS 26 HA -0.08 -0.03 0.39 -0.75 4.58 4.10 1nraA1 CYS 26 HB2 -0.02 0.17 0.13 -0.04 2.97 3.21 1nraA1 CYS 26 HB3 0.00 -0.08 -0.30 -0.04 2.97 2.55 1nraA1 LEU 27 H -0.02 0.59 0.10 -0.55 8.37 8.49 1nraA1 LEU 27 HA -0.01 0.28 0.38 -0.75 4.35 4.25 1nraA1 LEU 27 HB2 -0.01 0.07 0.25 -0.04 1.64 1.91 1nraA1 LEU 27 HB3 -0.01 -0.09 0.01 -0.04 1.64 1.52 1nraA1 LEU 27 HG 0.01 0.12 0.10 -0.04 1.64 1.83 1nraA1 LEU 27 HD13 0.01 -0.05 0.01 -0.04 0.93 0.86 1nraA1 LEU 27 HD23 0.01 0.00 0.07 -0.04 0.89 0.93 1nraA1 GLU 28 H -0.05 0.37 -0.39 -0.55 8.60 7.98 1nraA1 GLU 28 HA -0.03 0.03 0.42 -0.75 4.29 3.96 1nraA1 GLU 28 HB2 -0.07 0.03 0.06 -0.04 2.09 2.07 1nraA1 GLU 28 HB3 -0.08 0.01 -0.06 -0.04 1.99 1.81 1nraA1 GLU 28 HG2 -0.03 0.00 0.04 -0.04 2.34 2.31 1nraA1 GLU 28 HG3 -0.03 -0.03 -0.02 -0.04 2.34 2.22 1nraA1 ARG 29 H -0.07 0.32 -0.37 -0.55 8.46 7.79 1nraA1 ARG 29 HA -0.04 0.02 0.45 -0.75 4.34 4.02 1nraA1 ARG 29 HB2 -0.07 0.11 0.23 -0.04 1.90 2.12 1nraA1 ARG 29 HB3 -0.05 -0.09 0.06 -0.04 1.80 1.68 1nraA1 ARG 29 HG2 0.01 -0.07 0.02 -0.04 1.67 1.59 1nraA1 ARG 29 HG3 -0.02 0.00 0.04 -0.04 1.67 1.65 1nraA1 ARG 29 HD2 -0.17 0.33 0.04 -0.04 3.22 3.37 1nraA1 ARG 29 HD3 -0.06 -0.07 -0.03 -0.04 3.22 3.01 1nraA1 LYS 30 H -0.03 0.35 -0.92 -0.55 8.42 7.27 1nraA1 LYS 30 HA -0.01 0.01 0.24 -0.75 4.32 3.81 1nraA1 LYS 30 HB2 -0.01 -0.08 -0.21 -0.04 1.87 1.53 1nraA1 LYS 30 HB3 -0.02 0.18 0.40 -0.04 1.79 2.32 1nraA1 LYS 30 HG2 -0.01 -0.03 0.14 -0.04 1.46 1.52 1nraA1 LYS 30 HG3 -0.01 -0.10 0.06 -0.04 1.46 1.37 1nraA1 LYS 30 HD2 -0.01 0.16 0.04 -0.04 1.69 1.83 1nraA1 LYS 30 HD3 -0.00 -0.06 0.15 -0.04 1.68 1.73 1nraA1 LYS 30 HE2 -0.01 -0.06 0.05 -0.04 2.99 2.92 1nraA1 LYS 30 HE3 -0.01 -0.09 -0.03 -0.04 2.99 2.82 1nraA1 ALA 31 H -0.02 0.38 -0.36 -0.55 8.40 7.86 1nraA1 ALA 31 HA 0.01 0.09 0.25 -0.75 4.34 3.93 1nraA1 ALA 31 HB3 -0.01 -0.08 -0.34 -0.04 1.41 0.94 1nraA1 ASP 32 H 0.05 0.36 0.28 -0.55 8.40 8.55 1nraA1 ASP 32 HA 0.03 0.05 0.44 -0.75 4.63 4.39 1nraA1 ASP 32 HB2 0.04 0.03 0.23 -0.04 2.71 2.98 1nraA1 ASP 32 HB3 0.06 -0.04 0.18 -0.04 2.70 2.85 1nraA1 LYS 33 H 0.12 0.35 0.16 -0.55 8.42 8.49 1nraA1 LYS 33 HA 0.07 0.20 0.74 -0.75 4.32 4.57 1nraA1 LYS 33 HB2 0.04 -0.07 0.01 -0.04 1.87 1.81 1nraA1 LYS 33 HB3 0.02 0.07 -0.06 -0.04 1.79 1.78 1nraA1 LYS 33 HG2 -0.00 0.02 -0.10 -0.04 1.46 1.34 1nraA1 LYS 33 HG3 0.10 0.01 0.10 -0.04 1.46 1.63 1nraA1 LYS 33 HD2 -0.38 0.00 -0.08 -0.04 1.69 1.19 1nraA1 LYS 33 HD3 -0.27 -0.02 -0.19 -0.04 1.68 1.16 1nraA1 LYS 33 HE2 -0.08 -0.00 -0.06 -0.04 2.99 2.81 1nraA1 LYS 33 HE3 -0.09 0.02 -0.05 -0.04 2.99 2.82 1nraA1 GLY 34 H 0.14 0.17 0.12 -0.55 8.43 8.32 1nraA1 GLY 34 HA2 0.56 0.03 0.49 -0.51 4.01 4.58 1nraA1 GLY 34 HA3 0.15 0.05 0.40 -0.51 4.01 4.10 1nraA1 TYR 35 H 0.36 0.29 0.20 -0.55 8.29 8.58 1nraA1 TYR 35 HA 0.13 0.18 1.00 -0.75 4.56 5.11 1nraA1 TYR 35 HB2 0.14 -0.14 0.15 -0.04 3.06 3.17 1nraA1 TYR 35 HB3 0.12 0.02 -0.03 -0.04 2.98 3.05 1nraA1 TYR 35 HD2 0.29 -0.01 -0.20 -0.04 7.15 7.19 1nraA1 TYR 35 HE2 0.34 0.01 -0.15 -0.04 6.85 7.01 1nraA1 CYS 36 H 0.40 0.10 0.08 -0.55 8.50 8.53 1nraA1 CYS 36 HA 0.02 0.15 0.81 -0.75 4.58 4.81 1nraA1 CYS 36 HB2 0.21 0.09 0.00 -0.04 2.97 3.23 1nraA1 CYS 36 HB3 0.39 -0.08 -0.05 -0.04 2.97 3.19 1nraA1 TYR 37 H 0.01 0.39 -0.03 -0.55 8.29 8.11 1nraA1 TYR 37 HA 0.39 -0.04 0.44 -0.75 4.56 4.60 1nraA1 TYR 37 HB2 -0.14 -0.05 -0.00 -0.04 3.06 2.83 1nraA1 TYR 37 HB3 0.26 0.13 0.20 -0.04 2.98 3.54 1nraA1 TYR 37 HD2 0.25 0.00 -0.12 -0.04 7.15 7.24 1nraA1 TYR 37 HE2 0.09 0.03 -0.11 -0.04 6.85 6.82 1nraA1 TRP 38 H 0.29 0.24 0.14 -0.55 7.97 8.09 1nraA1 TRP 38 HA 0.05 0.06 0.31 -0.75 4.62 4.29 1nraA1 TRP 38 HB2 -0.05 0.05 0.20 -0.04 3.23 3.39 1nraA1 TRP 38 HB3 -0.03 -0.12 0.20 -0.04 3.23 3.24 1nraA1 TRP 38 HD1 0.07 0.14 -0.10 -0.04 7.22 7.28 1nraA1 TRP 38 HE1 0.07 0.04 -0.18 -0.04 10.20 10.09 1nraA1 TRP 38 HE3 0.01 -0.09 0.02 -0.04 7.59 7.49 1nraA1 TRP 38 HZ2 0.04 -0.07 0.18 -0.04 7.44 7.55 1nraA1 TRP 38 HZ3 0.02 0.00 0.02 -0.04 7.13 7.13 1nraA1 TRP 38 HH2 0.02 -0.02 0.04 -0.04 7.19 7.20 1nraA1 GLY 39 H 0.22 0.11 0.08 -0.55 8.43 8.30 1nraA1 GLY 39 HA2 0.09 -0.00 0.29 -0.51 4.01 3.88 1nraA1 GLY 39 HA3 0.02 0.07 0.24 -0.51 4.01 3.82 1nraA1 LYS 40 H 0.21 -0.17 -0.79 -0.55 8.42 7.12 1nraA1 LYS 40 HA 0.01 -0.07 0.26 -0.75 4.32 3.77 1nraA1 LYS 40 HB2 0.08 -0.14 -0.22 -0.04 1.87 1.56 1nraA1 LYS 40 HB3 0.06 0.26 0.34 -0.04 1.79 2.42 1nraA1 LYS 40 HG2 -0.00 0.03 0.08 -0.04 1.46 1.52 1nraA1 LYS 40 HG3 0.04 -0.07 0.04 -0.04 1.46 1.42 1nraA1 LYS 40 HD2 0.03 -0.03 0.07 -0.04 1.69 1.71 1nraA1 LYS 40 HD3 0.01 0.06 0.18 -0.04 1.68 1.88 1nraA1 LYS 40 HE2 -0.02 0.02 0.04 -0.04 2.99 2.99 1nraA1 LYS 40 HE3 0.00 -0.04 0.03 -0.04 2.99 2.95 1nraA1 VAL 41 H -0.06 -0.01 -0.02 -0.55 8.24 7.60 1nraA1 VAL 41 HA -0.07 0.11 0.83 -0.75 4.13 4.24 1nraA1 VAL 41 HB 0.36 0.39 0.28 -0.04 2.12 3.10 1nraA1 VAL 41 HG13 -0.25 -0.03 0.02 -0.04 0.97 0.67 1nraA1 VAL 41 HG23 0.23 0.02 -0.33 -0.04 0.95 0.83 1nraA1 SER 42 H 0.17 0.48 0.29 -0.55 8.46 8.85 1nraA1 SER 42 HA -0.11 -0.14 0.42 -0.75 4.49 3.90 1nraA1 SER 42 HB2 -0.04 -0.08 -0.23 -0.04 3.95 3.56 1nraA1 SER 42 HB3 0.05 0.23 0.07 -0.04 3.93 4.24 1nraA1 CYS 43 H 0.06 0.53 0.19 -0.55 8.50 8.73 1nraA1 CYS 43 HA 0.00 -0.10 0.43 -0.75 4.58 4.15 1nraA1 CYS 43 HB2 0.01 0.27 0.01 -0.04 2.97 3.22 1nraA1 CYS 43 HB3 -0.07 -0.02 -0.01 -0.04 2.97 2.82 1nraA1 TYR 44 H -0.12 0.28 0.18 -0.55 8.29 8.09 1nraA1 TYR 44 HA -0.51 0.22 0.65 -0.75 4.56 4.16 1nraA1 TYR 44 HB2 -0.70 -0.03 -0.28 -0.04 3.06 2.01 1nraA1 TYR 44 HB3 -0.96 -0.23 0.06 -0.04 2.98 1.81 1nraA1 TYR 44 HD2 -1.11 0.05 -0.06 -0.04 7.15 5.98 1nraA1 TYR 44 HE2 -0.81 -0.01 -0.02 -0.04 6.85 5.96 1nraA1 CYS 45 H -0.65 0.56 0.33 -0.55 8.50 8.19 1nraA1 CYS 45 HA 0.01 0.16 0.94 -0.75 4.58 4.93 1nraA1 CYS 45 HB2 -0.24 0.06 0.07 -0.04 2.97 2.82 1nraA1 CYS 45 HB3 -0.09 -0.08 0.03 -0.04 2.97 2.79 1nraA1 TYR 46 H 0.09 0.27 0.10 -0.55 8.29 8.20 1nraA1 TYR 46 HA -0.01 0.03 0.73 -0.75 4.56 4.55 1nraA1 TYR 46 HB2 0.06 0.10 0.15 -0.04 3.06 3.33 1nraA1 TYR 46 HB3 0.05 -0.02 0.08 -0.04 2.98 3.04 1nraA1 TYR 46 HD2 0.14 0.02 -0.23 -0.04 7.15 7.04 1nraA1 TYR 46 HE2 0.45 -0.06 -0.08 -0.04 6.85 7.12 1nraA1 GLY 47 H -0.04 0.28 -0.15 -0.55 8.43 7.99 1nraA1 GLY 47 HA2 0.02 0.05 0.24 -0.51 4.01 3.81 1nraA1 GLY 47 HA3 0.03 -0.06 0.96 -0.51 4.01 4.44 1nraA1 LEU 48 H -0.07 -0.02 0.11 -0.55 8.37 7.85 1nraA1 LEU 48 HA -0.04 0.21 0.23 -0.75 4.35 3.99 1nraA1 LEU 48 HB2 -0.09 0.12 -0.03 -0.04 1.64 1.59 1nraA1 LEU 48 HB3 -0.06 0.05 0.02 -0.04 1.64 1.61 1nraA1 LEU 48 HG -0.15 -0.20 -0.01 -0.04 1.64 1.24 1nraA1 LEU 48 HD13 -0.18 -0.00 -0.23 -0.04 0.93 0.48 1nraA1 LEU 48 HD23 -0.07 0.01 -0.12 -0.04 0.89 0.67 1nraA1 PRO 49 HA -0.01 0.10 0.42 -0.51 4.44 4.44 1nraA1 PRO 49 HB2 -0.01 -0.16 -0.07 -0.04 2.28 2.00 1nraA1 PRO 49 HB3 -0.01 0.03 0.12 -0.04 2.02 2.12 1nraA1 PRO 49 HG2 -0.01 -0.03 0.07 -0.04 2.03 2.02 1nraA1 PRO 49 HG3 -0.01 0.09 0.10 -0.04 2.03 2.16 1nraA1 PRO 49 HD2 -0.03 0.03 0.21 -0.04 3.68 3.84 1nraA1 PRO 49 HD3 -0.02 0.46 0.29 -0.04 3.65 4.34 1nraA1 ASP 50 H -0.01 0.13 0.16 -0.55 8.40 8.14 1nraA1 ASP 50 HA -0.02 0.16 0.31 -0.75 4.63 4.33 1nraA1 ASP 50 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.81 1nraA1 ASP 50 HB3 -0.01 -0.02 0.01 -0.04 2.70 2.64 1nraA1 ASN 51 H -0.01 0.04 -0.07 -0.55 8.53 7.95 1nraA1 ASN 51 HA -0.01 0.09 0.30 -0.75 4.76 4.38 1nraA1 ASN 51 HB2 -0.01 0.01 0.03 -0.04 2.88 2.87 1nraA1 ASN 51 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.77 1nraA1 ASN 51 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 1nraA1 ASN 51 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1nraA1 SER 52 H -0.02 -0.01 -1.33 -0.55 8.46 6.55 1nraA1 SER 52 HA -0.01 -0.05 0.23 -0.75 4.49 3.91 1nraA1 SER 52 HB2 -0.03 -0.11 0.07 -0.04 3.95 3.84 1nraA1 SER 52 HB3 -0.04 0.08 -0.05 -0.04 3.93 3.87 1nraA1 PRO 53 HA -0.02 0.03 0.41 -0.51 4.44 4.34 1nraA1 PRO 53 HB2 -0.03 0.08 0.10 -0.04 2.28 2.39 1nraA1 PRO 53 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1nraA1 PRO 53 HG2 -0.00 -0.01 0.07 -0.04 2.03 2.05 1nraA1 PRO 53 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.03 1nraA1 PRO 53 HD2 -0.00 0.00 0.15 -0.04 3.68 3.79 1nraA1 PRO 53 HD3 -0.01 0.18 0.07 -0.04 3.65 3.84 1nraA1 THR 54 H -0.03 0.19 0.22 -0.55 8.28 8.11 1nraA1 THR 54 HA -0.05 0.02 0.96 -0.75 4.39 4.58 1nraA1 THR 54 HB -0.05 -0.11 0.00 -0.04 4.32 4.12 1nraA1 THR 54 HG23 -0.08 0.09 -0.36 -0.04 1.22 0.83 1nraA1 LYS 55 H -0.01 0.36 0.15 -0.55 8.42 8.36 1nraA1 LYS 55 HA -0.05 -0.05 0.27 -0.75 4.32 3.73 1nraA1 LYS 55 HB2 -0.06 -0.03 0.12 -0.04 1.87 1.86 1nraA1 LYS 55 HB3 -0.01 0.00 0.13 -0.04 1.79 1.88 1nraA1 LYS 55 HG2 -0.14 -0.01 -0.01 -0.04 1.46 1.26 1nraA1 LYS 55 HG3 -0.06 0.06 -0.21 -0.04 1.46 1.21 1nraA1 LYS 55 HD2 -0.07 -0.07 -0.06 -0.04 1.69 1.45 1nraA1 LYS 55 HD3 -0.10 -0.08 -0.05 -0.04 1.68 1.41 1nraA1 LYS 55 HE2 -0.12 -0.06 0.03 -0.04 2.99 2.80 1nraA1 LYS 55 HE3 -0.08 0.11 0.03 -0.04 2.99 3.01 1nraA1 THR 56 H -0.04 0.00 0.12 -0.55 8.28 7.81 1nraA1 THR 56 HA -0.02 0.21 0.81 -0.75 4.39 4.64 1nraA1 THR 56 HB -0.03 -0.14 0.20 -0.04 4.32 4.32 1nraA1 THR 56 HG23 -0.02 0.02 -0.04 -0.04 1.22 1.15 1nraA1 SER 57 H -0.02 0.12 0.03 -0.55 8.46 8.04 1nraA1 SER 57 HA -0.02 0.21 0.76 -0.75 4.49 4.69 1nraA1 SER 57 HB2 -0.02 -0.01 0.19 -0.04 3.95 4.07 1nraA1 SER 57 HB3 -0.01 0.08 -0.06 -0.04 3.93 3.89 1nraA1 GLY 58 H -0.04 0.21 -0.03 -0.55 8.43 8.03 1nraA1 GLY 58 HA2 -0.03 0.12 0.54 -0.51 4.01 4.14 1nraA1 GLY 58 HA3 -0.03 0.03 0.36 -0.51 4.01 3.86 1nraA1 LYS 59 H -0.03 0.18 0.19 -0.55 8.42 8.20 1nraA1 LYS 59 HA -0.05 0.21 0.92 -0.75 4.32 4.64 1nraA1 LYS 59 HB2 -0.03 0.01 -0.09 -0.04 1.87 1.72 1nraA1 LYS 59 HB3 -0.04 -0.00 0.06 -0.04 1.79 1.77 1nraA1 LYS 59 HG2 -0.03 0.10 -0.23 -0.04 1.46 1.26 1nraA1 LYS 59 HG3 -0.03 -0.14 -0.28 -0.04 1.46 0.97 1nraA1 LYS 59 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.57 1nraA1 LYS 59 HD3 -0.03 0.01 -0.05 -0.04 1.68 1.58 1nraA1 LYS 59 HE2 -0.02 0.03 -0.07 -0.04 2.99 2.89 1nraA1 LYS 59 HE3 -0.02 -0.00 -0.05 -0.04 2.99 2.87 1nraA1 CYS 60 H -0.06 0.11 0.09 -0.55 8.50 8.09 1nraA1 CYS 60 HA -0.06 0.26 0.26 -0.75 4.58 4.29 1nraA1 CYS 60 HB2 -0.08 -0.02 0.07 -0.04 2.97 2.90 1nraA1 CYS 60 HB3 -0.06 -0.03 0.18 -0.04 2.97 3.03 1nraA1 ASN 61 H -0.04 0.46 0.28 -0.55 8.53 8.68 1nraA1 ASN 61 HA -0.03 0.11 0.73 -0.75 4.76 4.83 1nraA1 ASN 61 HB2 -0.03 -0.00 0.07 -0.04 2.88 2.89 1nraA1 ASN 61 HB3 -0.02 -0.01 0.15 -0.04 2.79 2.86 1nraA1 ASN 61 HD21 -0.02 -0.02 0.01 -0.04 7.03 6.96 1nraA1 ASN 61 HD22 -0.01 -0.04 -0.00 -0.04 7.74 7.65 1nraA1 PRO 62 HA -0.02 -0.00 0.31 -0.51 4.44 4.22 1nraA1 PRO 62 HB2 -0.01 0.02 -0.06 -0.04 2.28 2.19 1nraA1 PRO 62 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1nraA1 PRO 62 HG2 -0.01 0.01 0.06 -0.04 2.03 2.05 1nraA1 PRO 62 HG3 -0.02 0.04 0.07 -0.04 2.03 2.08 1nraA1 PRO 62 HD2 -0.02 0.06 0.24 -0.04 3.68 3.92 1nraA1 PRO 62 HD3 -0.02 0.47 0.28 -0.04 3.65 4.34 1nraA1 ALA 63 H -0.01 0.08 0.06 -0.55 8.40 7.99 1nraA1 ALA 63 HA -0.01 -0.00 0.20 -0.75 4.34 3.77 1nraA1 ALA 63 HB3 -0.01 0.01 -0.08 -0.04 1.41 1.29