============================================================================= 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 -0.918 -1.675 5.570 -99.200 -91.000 TYR 14 0.840 -2.006 -0.612 -4.840 -99.200 -91.000 TYR 21 0.840 4.260 -6.165 -5.241 -99.200 -91.000 TYR 35 0.840 7.389 -2.856 6.222 -99.200 -91.000 TYR 37 0.840 2.355 -5.062 9.370 -99.200 -91.000 TRP 38 1.040 4.857 -12.320 4.416 -99.200 -91.000 TRP6 38 1.020 3.623 -14.374 4.299 -99.200 -91.000 TYR 44 0.840 3.326 1.005 6.053 -99.200 -91.000 TYR 46 0.840 7.441 2.649 5.929 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA16 LYS 1 HA -0.01 0.12 0.10 -0.75 4.32 3.78 1nrbA16 LYS 1 HB2 0.01 -0.06 -0.03 -0.04 1.87 1.75 1nrbA16 LYS 1 HB3 0.01 -0.13 -0.10 -0.04 1.79 1.53 1nrbA16 LYS 1 HG2 0.00 0.20 -0.24 -0.04 1.46 1.38 1nrbA16 LYS 1 HG3 0.00 -0.08 -0.06 -0.04 1.46 1.28 1nrbA16 LYS 1 HD2 0.01 -0.01 -0.00 -0.04 1.69 1.64 1nrbA16 LYS 1 HD3 0.01 -0.06 -0.01 -0.04 1.68 1.58 1nrbA16 LYS 1 HE2 0.02 -0.07 0.03 -0.04 2.99 2.93 1nrbA16 LYS 1 HE3 0.02 0.00 0.08 -0.04 2.99 3.04 1nrbA16 LYS 2 H -0.02 0.33 0.07 -0.55 8.42 8.25 1nrbA16 LYS 2 HA 0.00 -0.00 0.48 -0.75 4.32 4.04 1nrbA16 LYS 2 HB2 -0.04 -0.00 0.04 -0.04 1.87 1.83 1nrbA16 LYS 2 HB3 -0.02 0.19 -0.12 -0.04 1.79 1.80 1nrbA16 LYS 2 HG2 -0.04 0.10 -0.13 -0.04 1.46 1.35 1nrbA16 LYS 2 HG3 -0.04 0.11 -0.40 -0.04 1.46 1.09 1nrbA16 LYS 2 HD2 -0.11 -0.19 -0.29 -0.04 1.69 1.06 1nrbA16 LYS 2 HD3 -0.11 0.13 -0.78 -0.04 1.68 0.88 1nrbA16 LYS 2 HE2 -0.11 -0.15 -0.29 -0.04 2.99 2.40 1nrbA16 LYS 2 HE3 -0.07 -0.01 -0.14 -0.04 2.99 2.73 1nrbA16 ASP 3 H -0.01 0.16 0.19 -0.55 8.40 8.19 1nrbA16 ASP 3 HA -0.28 -0.03 0.78 -0.75 4.63 4.34 1nrbA16 ASP 3 HB2 -0.01 0.01 0.07 -0.04 2.71 2.74 1nrbA16 ASP 3 HB3 -0.71 0.19 0.32 -0.04 2.70 2.46 1nrbA16 GLY 4 H -1.12 0.38 0.27 -0.55 8.43 7.41 1nrbA16 GLY 4 HA2 -0.64 0.03 0.32 -0.51 4.01 3.20 1nrbA16 GLY 4 HA3 -0.38 0.14 0.44 -0.51 4.01 3.69 1nrbA16 TYR 5 H -0.23 0.19 0.10 -0.55 8.29 7.81 1nrbA16 TYR 5 HA -0.26 0.24 0.88 -0.75 4.56 4.67 1nrbA16 TYR 5 HB2 -0.10 -0.03 0.21 -0.04 3.06 3.10 1nrbA16 TYR 5 HB3 -0.10 -0.02 0.04 -0.04 2.98 2.85 1nrbA16 TYR 5 HD2 -0.05 0.09 0.09 -0.04 7.15 7.24 1nrbA16 TYR 5 HE2 0.07 0.04 -0.11 -0.04 6.85 6.81 1nrbA16 PRO 6 HA -0.01 0.21 0.41 -0.51 4.44 4.53 1nrbA16 PRO 6 HB2 0.36 -0.00 -0.06 -0.04 2.28 2.53 1nrbA16 PRO 6 HB3 0.04 0.08 -0.02 -0.04 2.02 2.08 1nrbA16 PRO 6 HG2 0.12 -0.02 0.02 -0.04 2.03 2.11 1nrbA16 PRO 6 HG3 -0.08 0.01 -0.00 -0.04 2.03 1.92 1nrbA16 PRO 6 HD2 0.06 0.12 0.18 -0.04 3.68 4.00 1nrbA16 PRO 6 HD3 -0.25 0.37 0.14 -0.04 3.65 3.87 1nrbA16 VAL 7 H -0.06 0.62 0.35 -0.55 8.24 8.60 1nrbA16 VAL 7 HA -0.51 0.20 0.62 -0.75 4.13 3.69 1nrbA16 VAL 7 HB -0.18 -0.30 -0.43 -0.04 2.12 1.18 1nrbA16 VAL 7 HG13 -0.12 -0.02 -0.40 -0.04 0.97 0.39 1nrbA16 VAL 7 HG23 -0.07 0.16 -0.50 -0.04 0.95 0.49 1nrbA16 ASP 8 H -0.51 0.37 0.14 -0.55 8.40 7.85 1nrbA16 ASP 8 HA 0.09 0.18 0.36 -0.75 4.63 4.51 1nrbA16 ASP 8 HB2 0.07 -0.01 0.20 -0.04 2.71 2.93 1nrbA16 ASP 8 HB3 -0.05 0.13 0.15 -0.04 2.70 2.89 1nrbA16 SER 9 H 0.02 0.15 0.16 -0.55 8.46 8.24 1nrbA16 SER 9 HA -0.01 0.19 0.43 -0.75 4.49 4.34 1nrbA16 SER 9 HB2 -0.00 0.03 0.01 -0.04 3.95 3.95 1nrbA16 SER 9 HB3 0.01 0.06 0.13 -0.04 3.93 4.08 1nrbA16 GLY 10 H -0.03 -0.03 -0.36 -0.55 8.43 7.47 1nrbA16 GLY 10 HA2 -0.03 0.14 0.52 -0.51 4.01 4.14 1nrbA16 GLY 10 HA3 -0.03 -0.03 0.19 -0.51 4.01 3.63 1nrbA16 ASN 11 H -0.07 0.29 -0.67 -0.55 8.53 7.54 1nrbA16 ASN 11 HA -0.08 0.10 0.05 -0.75 4.76 4.08 1nrbA16 ASN 11 HB2 -0.04 0.02 -0.33 -0.04 2.88 2.48 1nrbA16 ASN 11 HB3 -0.05 0.12 0.51 -0.04 2.79 3.32 1nrbA16 ASN 11 HD21 -0.03 0.05 0.06 -0.04 7.03 7.06 1nrbA16 ASN 11 HD22 -0.04 -0.20 0.11 -0.04 7.74 7.57 1nrbA16 CYS 12 H -0.17 -0.01 -0.14 -0.55 8.50 7.64 1nrbA16 CYS 12 HA -0.13 0.22 0.83 -0.75 4.58 4.75 1nrbA16 CYS 12 HB2 -0.11 -0.13 -0.10 -0.04 2.97 2.58 1nrbA16 CYS 12 HB3 -0.15 0.05 -0.08 -0.04 2.97 2.75 1nrbA16 LYS 13 H -0.17 0.18 -0.03 -0.55 8.42 7.84 1nrbA16 LYS 13 HA -0.30 0.16 0.29 -0.75 4.32 3.71 1nrbA16 LYS 13 HB2 -0.19 -0.04 0.06 -0.04 1.87 1.66 1nrbA16 LYS 13 HB3 -0.21 0.10 -0.11 -0.04 1.79 1.53 1nrbA16 LYS 13 HG2 -0.11 -0.08 -0.20 -0.04 1.46 1.03 1nrbA16 LYS 13 HG3 -0.33 0.01 -0.07 -0.04 1.46 1.03 1nrbA16 LYS 13 HD2 -0.10 0.27 -0.08 -0.04 1.69 1.74 1nrbA16 LYS 13 HD3 0.11 -0.31 -0.25 -0.04 1.68 1.19 1nrbA16 LYS 13 HE2 -0.15 0.04 -0.02 -0.04 2.99 2.82 1nrbA16 LYS 13 HE3 -0.11 0.14 -0.17 -0.04 2.99 2.81 1nrbA16 TYR 14 H -0.40 0.40 0.29 -0.55 8.29 8.03 1nrbA16 TYR 14 HA 0.00 -0.02 0.44 -0.75 4.56 4.23 1nrbA16 TYR 14 HB2 -0.04 -0.02 0.10 -0.04 3.06 3.06 1nrbA16 TYR 14 HB3 0.04 -0.05 0.09 -0.04 2.98 3.02 1nrbA16 TYR 14 HD2 -0.01 -0.02 0.05 -0.04 7.15 7.13 1nrbA16 TYR 14 HE2 -0.02 -0.04 -0.17 -0.04 6.85 6.59 1nrbA16 GLU 15 H 0.16 0.03 0.15 -0.55 8.60 8.40 1nrbA16 GLU 15 HA -0.00 0.21 0.55 -0.75 4.29 4.29 1nrbA16 GLU 15 HB2 0.08 -0.07 -0.01 -0.04 2.09 2.05 1nrbA16 GLU 15 HB3 -0.03 0.00 0.12 -0.04 1.99 2.05 1nrbA16 GLU 15 HG2 0.04 -0.06 0.11 -0.04 2.34 2.39 1nrbA16 GLU 15 HG3 -0.01 -0.01 0.02 -0.04 2.34 2.30 1nrbA16 CYS 16 H -0.02 0.31 0.03 -0.55 8.50 8.28 1nrbA16 CYS 16 HA 0.42 0.02 0.48 -0.75 4.58 4.75 1nrbA16 CYS 16 HB2 0.16 -0.12 -0.14 -0.04 2.97 2.82 1nrbA16 CYS 16 HB3 0.09 0.13 -0.63 -0.04 2.97 2.53 1nrbA16 LEU 17 H 0.29 0.00 0.11 -0.55 8.37 8.23 1nrbA16 LEU 17 HA 0.03 0.26 0.90 -0.75 4.35 4.78 1nrbA16 LEU 17 HB2 0.10 -0.06 0.07 -0.04 1.64 1.70 1nrbA16 LEU 17 HB3 0.10 0.06 0.05 -0.04 1.64 1.81 1nrbA16 LEU 17 HG -0.00 0.02 -0.67 -0.04 1.64 0.95 1nrbA16 LEU 17 HD13 -0.11 -0.01 -0.04 -0.04 0.93 0.73 1nrbA16 LEU 17 HD23 -0.03 0.03 -0.06 -0.04 0.89 0.78 1nrbA16 LYS 18 H 0.24 0.02 0.23 -0.55 8.42 8.35 1nrbA16 LYS 18 HA 0.26 0.32 0.96 -0.75 4.32 5.10 1nrbA16 LYS 18 HB2 0.16 -0.04 0.11 -0.04 1.87 2.05 1nrbA16 LYS 18 HB3 0.14 -0.05 0.14 -0.04 1.79 1.98 1nrbA16 LYS 18 HG2 0.12 0.06 0.03 -0.04 1.46 1.63 1nrbA16 LYS 18 HG3 0.19 0.13 -0.45 -0.04 1.46 1.30 1nrbA16 LYS 18 HD2 0.10 0.02 -0.08 -0.04 1.69 1.69 1nrbA16 LYS 18 HD3 0.09 -0.05 -0.01 -0.04 1.68 1.67 1nrbA16 LYS 18 HE2 0.07 0.05 -0.01 -0.04 2.99 3.06 1nrbA16 LYS 18 HE3 0.05 0.03 -0.01 -0.04 2.99 3.03 1nrbA16 ASP 19 H 0.17 0.28 0.20 -0.55 8.40 8.51 1nrbA16 ASP 19 HA 0.22 -0.08 0.51 -0.75 4.63 4.52 1nrbA16 ASP 19 HB2 0.14 0.05 0.19 -0.04 2.71 3.05 1nrbA16 ASP 19 HB3 0.11 0.02 0.16 -0.04 2.70 2.95 1nrbA16 ASP 20 H 0.13 0.06 -0.20 -0.55 8.40 7.84 1nrbA16 ASP 20 HA 0.09 0.14 0.44 -0.75 4.63 4.54 1nrbA16 ASP 20 HB2 0.09 0.07 -0.04 -0.04 2.71 2.79 1nrbA16 ASP 20 HB3 0.07 0.08 0.09 -0.04 2.70 2.90 1nrbA16 TYR 21 H 0.23 0.13 -0.36 -0.55 8.29 7.74 1nrbA16 TYR 21 HA 0.03 0.10 0.47 -0.75 4.56 4.40 1nrbA16 TYR 21 HB2 0.05 -0.01 0.13 -0.04 3.06 3.18 1nrbA16 TYR 21 HB3 0.07 -0.02 0.24 -0.04 2.98 3.22 1nrbA16 TYR 21 HD2 0.02 -0.16 0.06 -0.04 7.15 7.04 1nrbA16 TYR 21 HE2 0.00 0.09 -0.13 -0.04 6.85 6.77 1nrbA16 CYS 22 H 0.07 0.21 -0.06 -0.55 8.50 8.17 1nrbA16 CYS 22 HA -0.37 0.03 0.24 -0.75 4.58 3.72 1nrbA16 CYS 22 HB2 0.10 0.02 -0.13 -0.04 2.97 2.92 1nrbA16 CYS 22 HB3 0.00 0.12 -0.46 -0.04 2.97 2.59 1nrbA16 ASN 23 H 0.05 0.39 -0.20 -0.55 8.53 8.23 1nrbA16 ASN 23 HA 0.03 -0.10 0.46 -0.75 4.76 4.40 1nrbA16 ASN 23 HB2 0.08 0.10 0.23 -0.04 2.88 3.24 1nrbA16 ASN 23 HB3 0.05 -0.01 0.15 -0.04 2.79 2.94 1nrbA16 ASN 23 HD21 0.04 -0.05 0.01 -0.04 7.03 6.99 1nrbA16 ASN 23 HD22 0.03 0.04 0.02 -0.04 7.74 7.79 1nrbA16 ASP 24 H 0.03 0.43 -0.19 -0.55 8.40 8.13 1nrbA16 ASP 24 HA 0.02 0.03 0.42 -0.75 4.63 4.34 1nrbA16 ASP 24 HB2 0.08 0.07 0.21 -0.04 2.71 3.02 1nrbA16 ASP 24 HB3 0.11 -0.07 0.30 -0.04 2.70 3.00 1nrbA16 LEU 25 H -0.07 0.41 0.08 -0.55 8.37 8.24 1nrbA16 LEU 25 HA -0.08 -0.02 0.33 -0.75 4.35 3.83 1nrbA16 LEU 25 HB2 -0.17 -0.06 0.08 -0.04 1.64 1.44 1nrbA16 LEU 25 HB3 -0.50 0.07 0.03 -0.04 1.64 1.20 1nrbA16 LEU 25 HG -0.30 -0.01 -0.09 -0.04 1.64 1.20 1nrbA16 LEU 25 HD13 -0.36 -0.01 -0.02 -0.04 0.93 0.49 1nrbA16 LEU 25 HD23 -0.33 0.01 -0.16 -0.04 0.89 0.36 1nrbA16 CYS 26 H -0.14 0.51 -0.56 -0.55 8.50 7.76 1nrbA16 CYS 26 HA -0.10 -0.07 0.31 -0.75 4.58 3.96 1nrbA16 CYS 26 HB2 -0.04 0.23 0.15 -0.04 2.97 3.28 1nrbA16 CYS 26 HB3 -0.02 -0.11 -0.29 -0.04 2.97 2.51 1nrbA16 LEU 27 H -0.03 0.65 -0.08 -0.55 8.37 8.36 1nrbA16 LEU 27 HA -0.01 0.31 0.41 -0.75 4.35 4.31 1nrbA16 LEU 27 HB2 -0.01 0.10 0.26 -0.04 1.64 1.95 1nrbA16 LEU 27 HB3 -0.00 -0.10 0.00 -0.04 1.64 1.51 1nrbA16 LEU 27 HG 0.01 0.07 0.06 -0.04 1.64 1.74 1nrbA16 LEU 27 HD13 0.01 -0.07 -0.03 -0.04 0.93 0.80 1nrbA16 LEU 27 HD23 0.01 0.09 0.07 -0.04 0.89 1.02 1nrbA16 GLU 28 H -0.04 0.42 -0.13 -0.55 8.60 8.31 1nrbA16 GLU 28 HA -0.02 0.02 0.37 -0.75 4.29 3.91 1nrbA16 GLU 28 HB2 -0.04 -0.01 0.09 -0.04 2.09 2.09 1nrbA16 GLU 28 HB3 -0.06 0.04 -0.02 -0.04 1.99 1.91 1nrbA16 GLU 28 HG2 -0.02 0.03 0.09 -0.04 2.34 2.40 1nrbA16 GLU 28 HG3 -0.02 -0.05 0.02 -0.04 2.34 2.25 1nrbA16 ARG 29 H -0.06 0.33 -0.50 -0.55 8.46 7.67 1nrbA16 ARG 29 HA -0.04 0.01 0.45 -0.75 4.34 4.00 1nrbA16 ARG 29 HB2 -0.05 -0.05 -0.04 -0.04 1.90 1.72 1nrbA16 ARG 29 HB3 -0.05 -0.06 0.07 -0.04 1.80 1.72 1nrbA16 ARG 29 HG2 -0.09 0.15 0.28 -0.04 1.67 1.96 1nrbA16 ARG 29 HG3 -0.11 -0.15 -0.03 -0.04 1.67 1.34 1nrbA16 ARG 29 HD2 -0.11 -0.17 -0.07 -0.04 3.22 2.83 1nrbA16 ARG 29 HD3 -0.24 -0.10 -0.05 -0.04 3.22 2.79 1nrbA16 LYS 30 H -0.03 0.33 -0.42 -0.55 8.42 7.74 1nrbA16 LYS 30 HA -0.01 0.03 0.26 -0.75 4.32 3.84 1nrbA16 LYS 30 HB2 -0.01 -0.03 0.15 -0.04 1.87 1.94 1nrbA16 LYS 30 HB3 -0.01 0.05 0.32 -0.04 1.79 2.10 1nrbA16 LYS 30 HG2 -0.00 -0.04 0.20 -0.04 1.46 1.58 1nrbA16 LYS 30 HG3 -0.01 -0.10 0.10 -0.04 1.46 1.41 1nrbA16 LYS 30 HD2 -0.01 0.14 -0.13 -0.04 1.69 1.65 1nrbA16 LYS 30 HD3 -0.00 -0.09 0.11 -0.04 1.68 1.65 1nrbA16 LYS 30 HE2 -0.00 -0.08 0.03 -0.04 2.99 2.90 1nrbA16 LYS 30 HE3 -0.01 -0.04 0.02 -0.04 2.99 2.93 1nrbA16 ALA 31 H -0.02 0.25 -0.01 -0.55 8.40 8.07 1nrbA16 ALA 31 HA 0.00 0.04 0.17 -0.75 4.34 3.81 1nrbA16 ALA 31 HB3 -0.01 -0.06 -0.25 -0.04 1.41 1.04 1nrbA16 ASP 32 H 0.05 0.29 0.42 -0.55 8.40 8.61 1nrbA16 ASP 32 HA 0.02 0.05 0.44 -0.75 4.63 4.39 1nrbA16 ASP 32 HB2 0.04 0.01 0.27 -0.04 2.71 2.99 1nrbA16 ASP 32 HB3 0.05 -0.05 0.14 -0.04 2.70 2.81 1nrbA16 LYS 33 H 0.10 0.36 0.10 -0.55 8.42 8.42 1nrbA16 LYS 33 HA 0.05 0.18 0.50 -0.75 4.32 4.29 1nrbA16 LYS 33 HB2 0.05 -0.09 0.08 -0.04 1.87 1.87 1nrbA16 LYS 33 HB3 0.03 0.14 -0.17 -0.04 1.79 1.74 1nrbA16 LYS 33 HG2 -0.03 0.01 -0.12 -0.04 1.46 1.28 1nrbA16 LYS 33 HG3 0.06 -0.01 -0.03 -0.04 1.46 1.44 1nrbA16 LYS 33 HD2 -0.31 -0.03 -0.28 -0.04 1.69 1.03 1nrbA16 LYS 33 HD3 0.08 0.02 -0.43 -0.04 1.68 1.31 1nrbA16 LYS 33 HE2 -0.01 -0.02 -0.11 -0.04 2.99 2.80 1nrbA16 LYS 33 HE3 -0.11 0.02 -0.09 -0.04 2.99 2.77 1nrbA16 GLY 34 H 0.11 0.20 0.14 -0.55 8.43 8.33 1nrbA16 GLY 34 HA2 0.39 0.01 0.48 -0.51 4.01 4.39 1nrbA16 GLY 34 HA3 0.09 0.09 0.42 -0.51 4.01 4.09 1nrbA16 TYR 35 H -0.23 0.29 0.21 -0.55 8.29 8.00 1nrbA16 TYR 35 HA 0.12 0.18 1.01 -0.75 4.56 5.11 1nrbA16 TYR 35 HB2 0.10 -0.14 0.13 -0.04 3.06 3.12 1nrbA16 TYR 35 HB3 0.09 0.04 -0.06 -0.04 2.98 3.01 1nrbA16 TYR 35 HD2 0.11 -0.04 -0.55 -0.04 7.15 6.63 1nrbA16 TYR 35 HE2 -0.01 0.01 -0.15 -0.04 6.85 6.66 1nrbA16 CYS 36 H 0.42 0.07 0.05 -0.55 8.50 8.50 1nrbA16 CYS 36 HA 0.27 0.15 0.67 -0.75 4.58 4.92 1nrbA16 CYS 36 HB2 0.23 -0.08 -0.27 -0.04 2.97 2.81 1nrbA16 CYS 36 HB3 0.34 -0.09 -0.18 -0.04 2.97 3.01 1nrbA16 TYR 37 H 0.48 0.38 0.09 -0.55 8.29 8.69 1nrbA16 TYR 37 HA 0.44 -0.05 0.42 -0.75 4.56 4.61 1nrbA16 TYR 37 HB2 0.46 -0.02 0.03 -0.04 3.06 3.49 1nrbA16 TYR 37 HB3 0.37 0.03 0.24 -0.04 2.98 3.58 1nrbA16 TYR 37 HD2 0.17 0.12 -0.21 -0.04 7.15 7.18 1nrbA16 TYR 37 HE2 0.10 -0.02 -0.07 -0.04 6.85 6.82 1nrbA16 TRP 38 H 0.44 0.23 0.25 -0.55 7.97 8.35 1nrbA16 TRP 38 HA 0.16 0.05 0.17 -0.75 4.62 4.25 1nrbA16 TRP 38 HB2 0.07 0.06 0.18 -0.04 3.23 3.50 1nrbA16 TRP 38 HB3 0.09 -0.14 0.21 -0.04 3.23 3.35 1nrbA16 TRP 38 HD1 0.09 0.02 -0.02 -0.04 7.22 7.27 1nrbA16 TRP 38 HE1 0.07 0.27 0.10 -0.04 10.20 10.60 1nrbA16 TRP 38 HE3 0.06 -0.23 0.16 -0.04 7.59 7.53 1nrbA16 TRP 38 HZ2 0.04 0.01 0.06 -0.04 7.44 7.52 1nrbA16 TRP 38 HZ3 0.04 0.02 0.06 -0.04 7.13 7.20 1nrbA16 TRP 38 HH2 0.03 0.02 0.04 -0.04 7.19 7.24 1nrbA16 GLY 39 H 0.86 0.09 0.13 -0.55 8.43 8.97 1nrbA16 GLY 39 HA2 0.30 0.01 0.33 -0.51 4.01 4.15 1nrbA16 GLY 39 HA3 0.27 0.14 0.44 -0.51 4.01 4.35 1nrbA16 LYS 40 H 0.05 -0.03 -0.03 -0.55 8.42 7.86 1nrbA16 LYS 40 HA -0.24 -0.02 0.23 -0.75 4.32 3.53 1nrbA16 LYS 40 HB2 -0.05 0.04 0.21 -0.04 1.87 2.03 1nrbA16 LYS 40 HB3 -0.02 -0.07 0.06 -0.04 1.79 1.72 1nrbA16 LYS 40 HG2 0.08 -0.27 -0.93 -0.04 1.46 0.29 1nrbA16 LYS 40 HG3 0.01 0.19 -0.17 -0.04 1.46 1.45 1nrbA16 LYS 40 HD2 0.07 -0.06 -0.07 -0.04 1.69 1.58 1nrbA16 LYS 40 HD3 0.03 0.01 -0.07 -0.04 1.68 1.62 1nrbA16 LYS 40 HE2 -0.00 -0.02 0.02 -0.04 2.99 2.95 1nrbA16 LYS 40 HE3 0.02 -0.03 0.00 -0.04 2.99 2.94 1nrbA16 VAL 41 H -0.04 0.01 -1.13 -0.55 8.24 6.53 1nrbA16 VAL 41 HA -0.14 0.09 0.71 -0.75 4.13 4.03 1nrbA16 VAL 41 HB 0.07 0.53 0.30 -0.04 2.12 2.97 1nrbA16 VAL 41 HG13 -0.36 -0.03 -0.01 -0.04 0.97 0.53 1nrbA16 VAL 41 HG23 -0.05 0.02 0.05 -0.04 0.95 0.93 1nrbA16 SER 42 H -0.03 0.45 0.21 -0.55 8.46 8.54 1nrbA16 SER 42 HA -0.08 -0.11 0.37 -0.75 4.49 3.92 1nrbA16 SER 42 HB2 -0.40 0.03 -0.08 -0.04 3.95 3.46 1nrbA16 SER 42 HB3 -0.13 0.31 0.09 -0.04 3.93 4.16 1nrbA16 CYS 43 H 0.05 0.59 0.02 -0.55 8.50 8.60 1nrbA16 CYS 43 HA 0.15 -0.11 0.49 -0.75 4.58 4.35 1nrbA16 CYS 43 HB2 0.04 0.22 -0.06 -0.04 2.97 3.13 1nrbA16 CYS 43 HB3 -0.01 -0.01 -0.07 -0.04 2.97 2.83 1nrbA16 TYR 44 H 0.06 0.28 0.22 -0.55 8.29 8.30 1nrbA16 TYR 44 HA -0.07 0.23 0.81 -0.75 4.56 4.78 1nrbA16 TYR 44 HB2 0.03 0.03 -0.20 -0.04 3.06 2.89 1nrbA16 TYR 44 HB3 -0.74 -0.16 0.09 -0.04 2.98 2.13 1nrbA16 TYR 44 HD2 -1.14 -0.07 -0.22 -0.04 7.15 5.68 1nrbA16 TYR 44 HE2 -1.41 -0.03 -0.02 -0.04 6.85 5.35 1nrbA16 CYS 45 H -0.69 0.47 0.33 -0.55 8.50 8.06 1nrbA16 CYS 45 HA -0.03 0.16 0.98 -0.75 4.58 4.94 1nrbA16 CYS 45 HB2 -0.24 0.02 0.06 -0.04 2.97 2.76 1nrbA16 CYS 45 HB3 -0.10 -0.04 0.05 -0.04 2.97 2.84 1nrbA16 TYR 46 H 0.07 0.34 0.17 -0.55 8.29 8.32 1nrbA16 TYR 46 HA 0.01 0.01 0.80 -0.75 4.56 4.63 1nrbA16 TYR 46 HB2 0.04 0.11 0.15 -0.04 3.06 3.32 1nrbA16 TYR 46 HB3 0.05 -0.02 0.04 -0.04 2.98 3.01 1nrbA16 TYR 46 HD2 0.08 0.02 -0.17 -0.04 7.15 7.04 1nrbA16 TYR 46 HE2 -0.18 -0.06 -0.08 -0.04 6.85 6.49 1nrbA16 GLY 47 H -0.01 0.23 -0.04 -0.55 8.43 8.07 1nrbA16 GLY 47 HA2 0.03 0.05 0.26 -0.51 4.01 3.84 1nrbA16 GLY 47 HA3 0.04 -0.03 1.03 -0.51 4.01 4.54 1nrbA16 LEU 48 H -0.06 0.10 0.17 -0.55 8.37 8.03 1nrbA16 LEU 48 HA -0.03 0.17 0.42 -0.75 4.35 4.15 1nrbA16 LEU 48 HB2 -0.09 0.15 0.01 -0.04 1.64 1.67 1nrbA16 LEU 48 HB3 -0.06 0.05 0.00 -0.04 1.64 1.60 1nrbA16 LEU 48 HG -0.13 -0.19 -0.07 -0.04 1.64 1.20 1nrbA16 LEU 48 HD13 -0.12 -0.00 -0.13 -0.04 0.93 0.64 1nrbA16 LEU 48 HD23 -0.05 0.03 -0.22 -0.04 0.89 0.61 1nrbA16 PRO 49 HA -0.01 0.10 0.36 -0.51 4.44 4.37 1nrbA16 PRO 49 HB2 -0.01 -0.09 -0.11 -0.04 2.28 2.02 1nrbA16 PRO 49 HB3 -0.01 0.04 0.09 -0.04 2.02 2.11 1nrbA16 PRO 49 HG2 -0.01 0.01 0.04 -0.04 2.03 2.03 1nrbA16 PRO 49 HG3 -0.01 0.11 0.09 -0.04 2.03 2.18 1nrbA16 PRO 49 HD2 -0.03 0.06 0.15 -0.04 3.68 3.82 1nrbA16 PRO 49 HD3 -0.02 0.28 0.17 -0.04 3.65 4.04 1nrbA16 ASP 50 H -0.01 0.15 0.14 -0.55 8.40 8.13 1nrbA16 ASP 50 HA -0.02 0.16 0.28 -0.75 4.63 4.30 1nrbA16 ASP 50 HB2 -0.01 -0.07 0.18 -0.04 2.71 2.77 1nrbA16 ASP 50 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.60 1nrbA16 ASN 51 H -0.01 0.03 -0.13 -0.55 8.53 7.88 1nrbA16 ASN 51 HA -0.01 0.14 0.42 -0.75 4.76 4.55 1nrbA16 ASN 51 HB2 -0.01 0.01 0.10 -0.04 2.88 2.94 1nrbA16 ASN 51 HB3 -0.01 -0.03 0.04 -0.04 2.79 2.75 1nrbA16 ASN 51 HD21 -0.01 -0.00 -0.01 -0.04 7.03 6.97 1nrbA16 ASN 51 HD22 -0.01 -0.00 -0.04 -0.04 7.74 7.65 1nrbA16 SER 52 H -0.02 0.28 -1.23 -0.55 8.46 6.94 1nrbA16 SER 52 HA -0.01 -0.01 0.28 -0.75 4.49 4.00 1nrbA16 SER 52 HB2 -0.02 -0.09 0.02 -0.04 3.95 3.82 1nrbA16 SER 52 HB3 -0.04 0.38 -0.08 -0.04 3.93 4.16 1nrbA16 PRO 53 HA -0.02 0.05 0.40 -0.51 4.44 4.36 1nrbA16 PRO 53 HB2 -0.02 0.15 0.10 -0.04 2.28 2.47 1nrbA16 PRO 53 HB3 -0.02 -0.01 0.10 -0.04 2.02 2.05 1nrbA16 PRO 53 HG2 0.01 -0.00 0.09 -0.04 2.03 2.09 1nrbA16 PRO 53 HG3 -0.00 -0.01 0.09 -0.04 2.03 2.07 1nrbA16 PRO 53 HD2 -0.00 0.04 0.17 -0.04 3.68 3.84 1nrbA16 PRO 53 HD3 -0.01 0.17 0.20 -0.04 3.65 3.98 1nrbA16 THR 54 H -0.03 0.20 0.23 -0.55 8.28 8.13 1nrbA16 THR 54 HA -0.04 -0.08 1.05 -0.75 4.39 4.56 1nrbA16 THR 54 HB -0.04 0.01 0.13 -0.04 4.32 4.38 1nrbA16 THR 54 HG23 -0.07 -0.03 -0.54 -0.04 1.22 0.53 1nrbA16 LYS 55 H -0.01 0.47 0.19 -0.55 8.42 8.52 1nrbA16 LYS 55 HA -0.05 -0.04 0.27 -0.75 4.32 3.74 1nrbA16 LYS 55 HB2 -0.03 0.03 0.06 -0.04 1.87 1.88 1nrbA16 LYS 55 HB3 0.03 0.04 0.03 -0.04 1.79 1.85 1nrbA16 LYS 55 HG2 -0.05 0.07 -0.07 -0.04 1.46 1.37 1nrbA16 LYS 55 HG3 -0.04 -0.31 -0.11 -0.04 1.46 0.97 1nrbA16 LYS 55 HD2 -0.11 -0.03 -0.08 -0.04 1.69 1.43 1nrbA16 LYS 55 HD3 -0.11 0.12 -0.03 -0.04 1.68 1.62 1nrbA16 LYS 55 HE2 -0.06 -0.27 -0.23 -0.04 2.99 2.39 1nrbA16 LYS 55 HE3 -0.07 0.04 -0.11 -0.04 2.99 2.81 1nrbA16 THR 56 H -0.04 0.05 0.14 -0.55 8.28 7.88 1nrbA16 THR 56 HA -0.02 0.25 0.80 -0.75 4.39 4.67 1nrbA16 THR 56 HB -0.03 -0.12 0.27 -0.04 4.32 4.40 1nrbA16 THR 56 HG23 -0.02 0.02 -0.06 -0.04 1.22 1.13 1nrbA16 SER 57 H -0.03 0.16 0.17 -0.55 8.46 8.21 1nrbA16 SER 57 HA -0.01 0.31 0.89 -0.75 4.49 4.92 1nrbA16 SER 57 HB2 -0.02 0.01 0.23 -0.04 3.95 4.13 1nrbA16 SER 57 HB3 -0.01 0.07 0.09 -0.04 3.93 4.03 1nrbA16 GLY 58 H -0.03 0.06 -0.34 -0.55 8.43 7.57 1nrbA16 GLY 58 HA2 -0.07 -0.00 0.25 -0.51 4.01 3.68 1nrbA16 GLY 58 HA3 -0.05 0.14 0.40 -0.51 4.01 3.99 1nrbA16 LYS 59 H -0.04 -0.09 -0.76 -0.55 8.42 6.97 1nrbA16 LYS 59 HA -0.04 0.15 0.76 -0.75 4.32 4.43 1nrbA16 LYS 59 HB2 -0.03 -0.04 0.03 -0.04 1.87 1.79 1nrbA16 LYS 59 HB3 -0.03 0.01 -0.11 -0.04 1.79 1.62 1nrbA16 LYS 59 HG2 -0.03 0.02 0.02 -0.04 1.46 1.44 1nrbA16 LYS 59 HG3 -0.03 0.04 -0.05 -0.04 1.46 1.38 1nrbA16 LYS 59 HD2 -0.02 -0.01 -0.05 -0.04 1.69 1.56 1nrbA16 LYS 59 HD3 -0.02 -0.00 -0.02 -0.04 1.68 1.60 1nrbA16 LYS 59 HE2 -0.02 0.01 -0.00 -0.04 2.99 2.94 1nrbA16 LYS 59 HE3 -0.02 -0.01 0.00 -0.04 2.99 2.92 1nrbA16 CYS 60 H -0.05 0.18 0.16 -0.55 8.50 8.24 1nrbA16 CYS 60 HA -0.05 0.27 0.91 -0.75 4.58 4.95 1nrbA16 CYS 60 HB2 -0.07 -0.03 0.06 -0.04 2.97 2.88 1nrbA16 CYS 60 HB3 -0.05 -0.05 0.11 -0.04 2.97 2.94 1nrbA16 ASN 61 H -0.04 0.31 0.15 -0.55 8.53 8.41 1nrbA16 ASN 61 HA -0.03 0.17 0.82 -0.75 4.76 4.97 1nrbA16 ASN 61 HB2 -0.02 -0.06 -0.24 -0.04 2.88 2.51 1nrbA16 ASN 61 HB3 -0.02 0.03 -0.18 -0.04 2.79 2.57 1nrbA16 ASN 61 HD21 -0.02 -0.01 -0.06 -0.04 7.03 6.90 1nrbA16 ASN 61 HD22 -0.02 -0.04 -0.01 -0.04 7.74 7.63 1nrbA16 PRO 62 HA -0.02 -0.01 0.41 -0.51 4.44 4.31 1nrbA16 PRO 62 HB2 -0.01 0.06 0.08 -0.04 2.28 2.36 1nrbA16 PRO 62 HB3 -0.01 -0.01 0.08 -0.04 2.02 2.04 1nrbA16 PRO 62 HG2 -0.01 0.04 0.11 -0.04 2.03 2.13 1nrbA16 PRO 62 HG3 -0.01 0.02 0.08 -0.04 2.03 2.08 1nrbA16 PRO 62 HD2 -0.02 0.12 0.19 -0.04 3.68 3.93 1nrbA16 PRO 62 HD3 -0.02 0.16 0.17 -0.04 3.65 3.93 1nrbA16 ALA 63 H -0.02 0.12 0.18 -0.55 8.40 8.14 1nrbA16 ALA 63 HA -0.01 0.06 0.22 -0.75 4.34 3.84 1nrbA16 ALA 63 HB3 -0.01 0.02 -0.05 -0.04 1.41 1.33