============================================================================= 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 -1.178 -1.234 5.300 -99.200 -91.000 TYR 14 0.840 -2.090 -0.276 -5.566 -99.200 -91.000 TYR 21 0.840 3.867 -6.510 -6.410 -99.200 -91.000 TYR 35 0.840 7.155 -2.670 5.810 -99.200 -91.000 TYR 37 0.840 3.070 -5.351 9.138 -99.200 -91.000 TRP 38 1.040 2.378 -11.798 2.851 -99.200 -91.000 TRP6 38 1.020 0.859 -13.628 2.557 -99.200 -91.000 TYR 44 0.840 2.876 0.711 6.028 -99.200 -91.000 TYR 46 0.840 7.456 2.549 5.899 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA11 LYS 1 HA -0.01 0.19 0.13 -0.75 4.32 3.87 1nrbA11 LYS 1 HB2 0.01 -0.11 -0.04 -0.04 1.87 1.69 1nrbA11 LYS 1 HB3 0.00 -0.07 -0.02 -0.04 1.79 1.66 1nrbA11 LYS 1 HG2 0.00 0.08 0.04 -0.04 1.46 1.54 1nrbA11 LYS 1 HG3 -0.00 -0.06 0.01 -0.04 1.46 1.37 1nrbA11 LYS 1 HD2 0.00 -0.05 0.04 -0.04 1.69 1.64 1nrbA11 LYS 1 HD3 0.01 -0.04 0.03 -0.04 1.68 1.63 1nrbA11 LYS 1 HE2 0.01 0.08 0.03 -0.04 2.99 3.06 1nrbA11 LYS 1 HE3 0.00 -0.04 0.02 -0.04 2.99 2.94 1nrbA11 LYS 2 H -0.03 0.46 -0.09 -0.55 8.42 8.21 1nrbA11 LYS 2 HA -0.01 -0.02 0.45 -0.75 4.32 3.99 1nrbA11 LYS 2 HB2 -0.03 -0.04 0.07 -0.04 1.87 1.83 1nrbA11 LYS 2 HB3 -0.02 0.18 -0.13 -0.04 1.79 1.78 1nrbA11 LYS 2 HG2 -0.03 0.01 -0.27 -0.04 1.46 1.13 1nrbA11 LYS 2 HG3 -0.06 -0.04 -0.21 -0.04 1.46 1.11 1nrbA11 LYS 2 HD2 -0.09 0.27 -0.21 -0.04 1.69 1.62 1nrbA11 LYS 2 HD3 -0.04 -0.07 -0.08 -0.04 1.68 1.45 1nrbA11 LYS 2 HE2 -0.07 0.06 -0.21 -0.04 2.99 2.73 1nrbA11 LYS 2 HE3 -0.11 -0.12 -0.24 -0.04 2.99 2.48 1nrbA11 ASP 3 H -0.05 0.13 0.15 -0.55 8.40 8.08 1nrbA11 ASP 3 HA -0.31 -0.08 0.60 -0.75 4.63 4.09 1nrbA11 ASP 3 HB2 -0.21 0.00 0.06 -0.04 2.71 2.52 1nrbA11 ASP 3 HB3 -1.07 0.31 0.40 -0.04 2.70 2.29 1nrbA11 GLY 4 H -1.09 0.40 0.30 -0.55 8.43 7.49 1nrbA11 GLY 4 HA2 -0.80 0.01 0.30 -0.51 4.01 3.00 1nrbA11 GLY 4 HA3 -0.39 0.24 0.61 -0.51 4.01 3.96 1nrbA11 TYR 5 H -0.19 0.18 0.14 -0.55 8.29 7.86 1nrbA11 TYR 5 HA -0.33 0.24 0.74 -0.75 4.56 4.46 1nrbA11 TYR 5 HB2 -0.15 -0.15 0.22 -0.04 3.06 2.94 1nrbA11 TYR 5 HB3 -0.14 0.00 -0.05 -0.04 2.98 2.75 1nrbA11 TYR 5 HD2 -0.04 0.09 0.01 -0.04 7.15 7.17 1nrbA11 TYR 5 HE2 0.19 0.03 -0.03 -0.04 6.85 6.99 1nrbA11 PRO 6 HA -0.03 0.23 0.36 -0.51 4.44 4.48 1nrbA11 PRO 6 HB2 0.46 -0.03 0.12 -0.04 2.28 2.80 1nrbA11 PRO 6 HB3 0.08 0.08 0.04 -0.04 2.02 2.18 1nrbA11 PRO 6 HG2 0.12 0.01 0.05 -0.04 2.03 2.17 1nrbA11 PRO 6 HG3 -0.05 0.02 0.02 -0.04 2.03 1.98 1nrbA11 PRO 6 HD2 -0.03 0.12 0.04 -0.04 3.68 3.76 1nrbA11 PRO 6 HD3 -0.28 0.27 0.29 -0.04 3.65 3.88 1nrbA11 VAL 7 H -0.09 0.54 0.37 -0.55 8.24 8.52 1nrbA11 VAL 7 HA -0.45 0.14 0.37 -0.75 4.13 3.43 1nrbA11 VAL 7 HB -0.17 -0.26 -0.42 -0.04 2.12 1.24 1nrbA11 VAL 7 HG13 -0.11 0.06 -0.22 -0.04 0.97 0.67 1nrbA11 VAL 7 HG23 -0.08 0.17 -0.46 -0.04 0.95 0.54 1nrbA11 ASP 8 H -0.53 0.35 0.08 -0.55 8.40 7.76 1nrbA11 ASP 8 HA 0.08 0.17 0.31 -0.75 4.63 4.43 1nrbA11 ASP 8 HB2 0.07 -0.08 0.23 -0.04 2.71 2.89 1nrbA11 ASP 8 HB3 0.12 0.13 0.16 -0.04 2.70 3.06 1nrbA11 SER 9 H 0.02 0.15 0.16 -0.55 8.46 8.23 1nrbA11 SER 9 HA -0.02 0.20 0.48 -0.75 4.49 4.40 1nrbA11 SER 9 HB2 -0.00 0.06 0.12 -0.04 3.95 4.08 1nrbA11 SER 9 HB3 0.01 0.00 0.15 -0.04 3.93 4.05 1nrbA11 GLY 10 H -0.03 -0.02 -0.33 -0.55 8.43 7.50 1nrbA11 GLY 10 HA2 -0.03 0.21 0.56 -0.51 4.01 4.24 1nrbA11 GLY 10 HA3 -0.03 0.00 0.22 -0.51 4.01 3.69 1nrbA11 ASN 11 H -0.07 0.37 -0.78 -0.55 8.53 7.51 1nrbA11 ASN 11 HA -0.09 0.09 0.07 -0.75 4.76 4.08 1nrbA11 ASN 11 HB2 -0.05 0.02 -0.45 -0.04 2.88 2.35 1nrbA11 ASN 11 HB3 -0.07 0.08 0.29 -0.04 2.79 3.06 1nrbA11 ASN 11 HD21 -0.06 -0.24 0.04 -0.04 7.03 6.73 1nrbA11 ASN 11 HD22 -0.05 0.07 -0.07 -0.04 7.74 7.64 1nrbA11 CYS 12 H -0.16 0.03 -0.29 -0.55 8.50 7.53 1nrbA11 CYS 12 HA -0.14 0.21 0.85 -0.75 4.58 4.74 1nrbA11 CYS 12 HB2 -0.11 -0.13 -0.04 -0.04 2.97 2.65 1nrbA11 CYS 12 HB3 -0.15 0.02 -0.00 -0.04 2.97 2.80 1nrbA11 LYS 13 H -0.19 0.20 -0.05 -0.55 8.42 7.84 1nrbA11 LYS 13 HA -0.33 0.27 0.17 -0.75 4.32 3.67 1nrbA11 LYS 13 HB2 -0.04 0.04 -0.17 -0.04 1.87 1.65 1nrbA11 LYS 13 HB3 -0.13 -0.03 -0.10 -0.04 1.79 1.49 1nrbA11 LYS 13 HG2 -0.16 -0.11 0.13 -0.04 1.46 1.28 1nrbA11 LYS 13 HG3 -0.16 0.07 -0.11 -0.04 1.46 1.21 1nrbA11 LYS 13 HD2 -0.30 0.01 -0.04 -0.04 1.69 1.32 1nrbA11 LYS 13 HD3 -0.18 0.01 0.05 -0.04 1.68 1.51 1nrbA11 LYS 13 HE2 -0.19 -0.01 0.04 -0.04 2.99 2.79 1nrbA11 LYS 13 HE3 -0.17 -0.01 0.02 -0.04 2.99 2.79 1nrbA11 TYR 14 H -0.70 0.51 0.32 -0.55 8.29 7.87 1nrbA11 TYR 14 HA -0.01 -0.05 0.43 -0.75 4.56 4.17 1nrbA11 TYR 14 HB2 -0.11 -0.05 0.24 -0.04 3.06 3.10 1nrbA11 TYR 14 HB3 -0.05 -0.01 0.12 -0.04 2.98 3.01 1nrbA11 TYR 14 HD2 -0.03 -0.05 0.11 -0.04 7.15 7.13 1nrbA11 TYR 14 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.67 1nrbA11 GLU 15 H 0.04 0.08 0.28 -0.55 8.60 8.47 1nrbA11 GLU 15 HA -0.04 -0.02 0.43 -0.75 4.29 3.90 1nrbA11 GLU 15 HB2 0.04 -0.05 0.07 -0.04 2.09 2.12 1nrbA11 GLU 15 HB3 -0.08 -0.05 0.20 -0.04 1.99 2.02 1nrbA11 GLU 15 HG2 -0.13 0.09 0.13 -0.04 2.34 2.39 1nrbA11 GLU 15 HG3 -0.07 0.19 0.19 -0.04 2.34 2.62 1nrbA11 CYS 16 H -0.01 0.23 0.12 -0.55 8.50 8.29 1nrbA11 CYS 16 HA 0.46 0.13 0.48 -0.75 4.58 4.89 1nrbA11 CYS 16 HB2 0.26 -0.20 0.06 -0.04 2.97 3.05 1nrbA11 CYS 16 HB3 -0.06 0.17 -0.13 -0.04 2.97 2.91 1nrbA11 LEU 17 H 0.43 -0.07 0.18 -0.55 8.37 8.36 1nrbA11 LEU 17 HA 0.61 0.22 0.79 -0.75 4.35 5.22 1nrbA11 LEU 17 HB2 0.20 -0.09 0.05 -0.04 1.64 1.77 1nrbA11 LEU 17 HB3 0.21 0.04 0.06 -0.04 1.64 1.90 1nrbA11 LEU 17 HG 0.29 -0.17 -0.76 -0.04 1.64 0.95 1nrbA11 LEU 17 HD13 0.07 0.01 -0.07 -0.04 0.93 0.90 1nrbA11 LEU 17 HD23 0.30 0.07 0.02 -0.04 0.89 1.25 1nrbA11 LYS 18 H 0.30 -0.08 0.24 -0.55 8.42 8.33 1nrbA11 LYS 18 HA 0.14 0.35 0.91 -0.75 4.32 4.97 1nrbA11 LYS 18 HB2 0.11 0.11 -0.03 -0.04 1.87 2.02 1nrbA11 LYS 18 HB3 0.13 -0.24 0.14 -0.04 1.79 1.78 1nrbA11 LYS 18 HG2 0.07 -0.18 0.22 -0.04 1.46 1.52 1nrbA11 LYS 18 HG3 0.05 0.17 0.20 -0.04 1.46 1.85 1nrbA11 LYS 18 HD2 0.05 -0.02 0.05 -0.04 1.69 1.74 1nrbA11 LYS 18 HD3 0.03 0.07 0.06 -0.04 1.68 1.80 1nrbA11 LYS 18 HE2 0.02 0.06 0.02 -0.04 2.99 3.04 1nrbA11 LYS 18 HE3 0.05 0.02 -0.06 -0.04 2.99 2.96 1nrbA11 ASP 19 H 0.10 0.26 0.23 -0.55 8.40 8.45 1nrbA11 ASP 19 HA 0.18 0.06 0.70 -0.75 4.63 4.81 1nrbA11 ASP 19 HB2 0.08 0.05 0.19 -0.04 2.71 2.98 1nrbA11 ASP 19 HB3 0.08 0.08 0.06 -0.04 2.70 2.88 1nrbA11 ASP 20 H 0.12 0.04 -0.05 -0.55 8.40 7.96 1nrbA11 ASP 20 HA 0.09 0.22 0.68 -0.75 4.63 4.86 1nrbA11 ASP 20 HB2 0.09 0.07 -0.03 -0.04 2.71 2.80 1nrbA11 ASP 20 HB3 0.07 0.11 0.10 -0.04 2.70 2.93 1nrbA11 TYR 21 H 0.23 -0.00 -0.20 -0.55 8.29 7.77 1nrbA11 TYR 21 HA 0.05 0.14 0.47 -0.75 4.56 4.46 1nrbA11 TYR 21 HB2 0.07 0.01 0.11 -0.04 3.06 3.21 1nrbA11 TYR 21 HB3 0.10 -0.11 0.12 -0.04 2.98 3.05 1nrbA11 TYR 21 HD2 0.07 -0.17 0.14 -0.04 7.15 7.15 1nrbA11 TYR 21 HE2 0.03 0.04 -0.03 -0.04 6.85 6.85 1nrbA11 CYS 22 H 0.11 0.03 -0.49 -0.55 8.50 7.60 1nrbA11 CYS 22 HA -0.19 0.16 0.44 -0.75 4.58 4.24 1nrbA11 CYS 22 HB2 0.11 -0.06 -0.19 -0.04 2.97 2.78 1nrbA11 CYS 22 HB3 0.02 0.12 -0.46 -0.04 2.97 2.61 1nrbA11 ASN 23 H 0.07 0.23 -0.10 -0.55 8.53 8.19 1nrbA11 ASN 23 HA 0.04 0.01 0.48 -0.75 4.76 4.55 1nrbA11 ASN 23 HB2 0.08 0.21 0.34 -0.04 2.88 3.47 1nrbA11 ASN 23 HB3 0.06 -0.06 0.19 -0.04 2.79 2.93 1nrbA11 ASN 23 HD21 0.04 -0.04 0.01 -0.04 7.03 7.00 1nrbA11 ASN 23 HD22 0.03 0.05 0.04 -0.04 7.74 7.83 1nrbA11 ASP 24 H 0.07 0.40 -0.22 -0.55 8.40 8.10 1nrbA11 ASP 24 HA 0.03 0.07 0.43 -0.75 4.63 4.41 1nrbA11 ASP 24 HB2 0.08 0.05 0.15 -0.04 2.71 2.95 1nrbA11 ASP 24 HB3 0.13 -0.07 0.17 -0.04 2.70 2.89 1nrbA11 LEU 25 H 0.04 0.33 -0.08 -0.55 8.37 8.11 1nrbA11 LEU 25 HA -0.04 -0.02 0.32 -0.75 4.35 3.86 1nrbA11 LEU 25 HB2 -0.15 -0.04 0.17 -0.04 1.64 1.58 1nrbA11 LEU 25 HB3 -0.26 0.13 0.18 -0.04 1.64 1.65 1nrbA11 LEU 25 HG -0.21 -0.02 -0.07 -0.04 1.64 1.31 1nrbA11 LEU 25 HD13 -0.37 -0.02 0.05 -0.04 0.93 0.56 1nrbA11 LEU 25 HD23 -0.17 -0.00 -0.02 -0.04 0.89 0.66 1nrbA11 CYS 26 H -0.04 0.22 -1.16 -0.55 8.50 6.97 1nrbA11 CYS 26 HA -0.05 -0.04 0.40 -0.75 4.58 4.14 1nrbA11 CYS 26 HB2 -0.00 0.20 0.20 -0.04 2.97 3.33 1nrbA11 CYS 26 HB3 -0.00 -0.12 -0.21 -0.04 2.97 2.60 1nrbA11 LEU 27 H -0.00 0.59 0.12 -0.55 8.37 8.52 1nrbA11 LEU 27 HA 0.00 0.21 0.38 -0.75 4.35 4.19 1nrbA11 LEU 27 HB2 0.01 0.01 0.23 -0.04 1.64 1.85 1nrbA11 LEU 27 HB3 0.00 -0.05 -0.01 -0.04 1.64 1.55 1nrbA11 LEU 27 HG 0.02 0.14 0.09 -0.04 1.64 1.84 1nrbA11 LEU 27 HD13 0.02 -0.05 0.00 -0.04 0.93 0.86 1nrbA11 LEU 27 HD23 0.01 0.05 0.05 -0.04 0.89 0.96 1nrbA11 GLU 28 H -0.02 0.44 -0.23 -0.55 8.60 8.24 1nrbA11 GLU 28 HA -0.02 -0.01 0.29 -0.75 4.29 3.80 1nrbA11 GLU 28 HB2 -0.03 -0.07 0.03 -0.04 2.09 1.99 1nrbA11 GLU 28 HB3 -0.06 0.14 0.04 -0.04 1.99 2.06 1nrbA11 GLU 28 HG2 -0.05 -0.01 -0.08 -0.04 2.34 2.16 1nrbA11 GLU 28 HG3 -0.03 0.02 0.05 -0.04 2.34 2.34 1nrbA11 ARG 29 H -0.04 0.28 -0.47 -0.55 8.46 7.67 1nrbA11 ARG 29 HA -0.03 -0.03 0.39 -0.75 4.34 3.91 1nrbA11 ARG 29 HB2 -0.04 0.13 0.25 -0.04 1.90 2.19 1nrbA11 ARG 29 HB3 -0.03 -0.10 -0.04 -0.04 1.80 1.59 1nrbA11 ARG 29 HG2 -0.00 -0.06 0.01 -0.04 1.67 1.57 1nrbA11 ARG 29 HG3 -0.01 -0.00 0.07 -0.04 1.67 1.68 1nrbA11 ARG 29 HD2 -0.10 0.20 0.08 -0.04 3.22 3.37 1nrbA11 ARG 29 HD3 -0.00 -0.08 0.00 -0.04 3.22 3.10 1nrbA11 LYS 30 H -0.02 0.34 -0.18 -0.55 8.42 8.01 1nrbA11 LYS 30 HA -0.01 0.05 0.26 -0.75 4.32 3.87 1nrbA11 LYS 30 HB2 -0.01 -0.13 0.21 -0.04 1.87 1.90 1nrbA11 LYS 30 HB3 -0.01 0.15 0.38 -0.04 1.79 2.27 1nrbA11 LYS 30 HG2 -0.01 -0.01 0.08 -0.04 1.46 1.48 1nrbA11 LYS 30 HG3 -0.02 -0.19 -0.66 -0.04 1.46 0.55 1nrbA11 LYS 30 HD2 -0.01 -0.03 -0.27 -0.04 1.69 1.34 1nrbA11 LYS 30 HD3 -0.01 -0.00 -0.15 -0.04 1.68 1.48 1nrbA11 LYS 30 HE2 -0.01 -0.06 -0.00 -0.04 2.99 2.88 1nrbA11 LYS 30 HE3 -0.00 -0.03 0.05 -0.04 2.99 2.96 1nrbA11 ALA 31 H -0.01 0.24 -0.01 -0.55 8.40 8.07 1nrbA11 ALA 31 HA 0.00 0.08 0.08 -0.75 4.34 3.75 1nrbA11 ALA 31 HB3 -0.01 -0.04 -0.24 -0.04 1.41 1.08 1nrbA11 ASP 32 H 0.04 0.38 0.26 -0.55 8.40 8.54 1nrbA11 ASP 32 HA 0.02 0.11 0.54 -0.75 4.63 4.54 1nrbA11 ASP 32 HB2 0.04 0.04 0.23 -0.04 2.71 2.97 1nrbA11 ASP 32 HB3 0.05 -0.04 0.16 -0.04 2.70 2.82 1nrbA11 LYS 33 H 0.10 0.35 0.20 -0.55 8.42 8.52 1nrbA11 LYS 33 HA 0.05 0.19 0.80 -0.75 4.32 4.60 1nrbA11 LYS 33 HB2 0.01 0.07 -0.11 -0.04 1.87 1.80 1nrbA11 LYS 33 HB3 -0.01 -0.02 0.03 -0.04 1.79 1.75 1nrbA11 LYS 33 HG2 0.05 -0.06 -0.04 -0.04 1.46 1.37 1nrbA11 LYS 33 HG3 0.01 0.00 -0.01 -0.04 1.46 1.42 1nrbA11 LYS 33 HD2 -0.16 0.01 -0.08 -0.04 1.69 1.43 1nrbA11 LYS 33 HD3 -0.32 -0.01 -0.24 -0.04 1.68 1.07 1nrbA11 LYS 33 HE2 0.11 -0.03 -0.13 -0.04 2.99 2.89 1nrbA11 LYS 33 HE3 0.07 -0.01 -0.12 -0.04 2.99 2.89 1nrbA11 GLY 34 H 0.08 0.21 0.14 -0.55 8.43 8.31 1nrbA11 GLY 34 HA2 0.22 0.13 0.71 -0.51 4.01 4.56 1nrbA11 GLY 34 HA3 0.04 -0.01 0.33 -0.51 4.01 3.86 1nrbA11 TYR 35 H -0.45 0.37 0.24 -0.55 8.29 7.90 1nrbA11 TYR 35 HA 0.09 0.18 1.01 -0.75 4.56 5.09 1nrbA11 TYR 35 HB2 0.05 -0.13 0.12 -0.04 3.06 3.06 1nrbA11 TYR 35 HB3 0.03 0.03 -0.02 -0.04 2.98 2.98 1nrbA11 TYR 35 HD2 0.03 -0.04 -0.45 -0.04 7.15 6.64 1nrbA11 TYR 35 HE2 -0.08 0.01 -0.12 -0.04 6.85 6.62 1nrbA11 CYS 36 H 0.36 0.10 0.07 -0.55 8.50 8.48 1nrbA11 CYS 36 HA 0.27 0.17 0.78 -0.75 4.58 5.05 1nrbA11 CYS 36 HB2 0.25 0.06 -0.05 -0.04 2.97 3.18 1nrbA11 CYS 36 HB3 0.33 -0.08 -0.09 -0.04 2.97 3.09 1nrbA11 TYR 37 H 0.50 0.39 -0.00 -0.55 8.29 8.63 1nrbA11 TYR 37 HA 0.31 -0.01 0.51 -0.75 4.56 4.62 1nrbA11 TYR 37 HB2 0.47 -0.02 -0.02 -0.04 3.06 3.45 1nrbA11 TYR 37 HB3 0.43 0.05 0.13 -0.04 2.98 3.54 1nrbA11 TYR 37 HD2 0.12 -0.01 -0.23 -0.04 7.15 6.99 1nrbA11 TYR 37 HE2 0.06 -0.02 -0.09 -0.04 6.85 6.75 1nrbA11 TRP 38 H 0.59 0.21 0.08 -0.55 7.97 8.30 1nrbA11 TRP 38 HA 0.17 0.07 0.33 -0.75 4.62 4.44 1nrbA11 TRP 38 HB2 0.13 0.07 0.16 -0.04 3.23 3.56 1nrbA11 TRP 38 HB3 0.11 -0.14 0.19 -0.04 3.23 3.35 1nrbA11 TRP 38 HD1 0.13 0.03 -0.23 -0.04 7.22 7.11 1nrbA11 TRP 38 HE1 0.10 0.01 -0.16 -0.04 10.20 10.12 1nrbA11 TRP 38 HE3 0.06 -0.09 -0.00 -0.04 7.59 7.51 1nrbA11 TRP 38 HZ2 0.07 0.04 0.07 -0.04 7.44 7.57 1nrbA11 TRP 38 HZ3 0.04 0.02 0.00 -0.04 7.13 7.15 1nrbA11 TRP 38 HH2 0.04 0.01 0.02 -0.04 7.19 7.22 1nrbA11 GLY 39 H 0.49 0.12 0.07 -0.55 8.43 8.56 1nrbA11 GLY 39 HA2 0.21 0.01 0.29 -0.51 4.01 4.01 1nrbA11 GLY 39 HA3 0.16 0.07 0.23 -0.51 4.01 3.96 1nrbA11 LYS 40 H 0.23 -0.17 -0.80 -0.55 8.42 7.13 1nrbA11 LYS 40 HA -0.13 -0.06 0.25 -0.75 4.32 3.62 1nrbA11 LYS 40 HB2 0.05 -0.13 -0.30 -0.04 1.87 1.45 1nrbA11 LYS 40 HB3 -0.02 0.19 0.37 -0.04 1.79 2.28 1nrbA11 LYS 40 HG2 -0.07 -0.01 0.06 -0.04 1.46 1.39 1nrbA11 LYS 40 HG3 0.00 -0.05 0.02 -0.04 1.46 1.39 1nrbA11 LYS 40 HD2 -0.04 -0.00 0.09 -0.04 1.69 1.69 1nrbA11 LYS 40 HD3 -0.08 0.05 0.14 -0.04 1.68 1.75 1nrbA11 LYS 40 HE2 -0.06 0.00 0.02 -0.04 2.99 2.90 1nrbA11 LYS 40 HE3 -0.03 -0.03 0.02 -0.04 2.99 2.91 1nrbA11 VAL 41 H -0.21 -0.06 -0.04 -0.55 8.24 7.38 1nrbA11 VAL 41 HA -0.20 0.10 0.79 -0.75 4.13 4.07 1nrbA11 VAL 41 HB 0.03 0.40 0.24 -0.04 2.12 2.74 1nrbA11 VAL 41 HG13 -0.35 -0.04 0.02 -0.04 0.97 0.56 1nrbA11 VAL 41 HG23 -0.15 0.03 -0.35 -0.04 0.95 0.43 1nrbA11 SER 42 H 0.11 0.43 0.23 -0.55 8.46 8.68 1nrbA11 SER 42 HA -0.10 -0.10 0.36 -0.75 4.49 3.90 1nrbA11 SER 42 HB2 -0.09 -0.07 -0.39 -0.04 3.95 3.36 1nrbA11 SER 42 HB3 0.04 -0.06 -0.17 -0.04 3.93 3.70 1nrbA11 CYS 43 H 0.07 0.41 -0.02 -0.55 8.50 8.41 1nrbA11 CYS 43 HA 0.13 -0.08 0.48 -0.75 4.58 4.35 1nrbA11 CYS 43 HB2 0.03 0.28 0.15 -0.04 2.97 3.39 1nrbA11 CYS 43 HB3 -0.02 -0.05 0.01 -0.04 2.97 2.87 1nrbA11 TYR 44 H -0.01 0.31 0.18 -0.55 8.29 8.21 1nrbA11 TYR 44 HA -0.42 0.21 0.70 -0.75 4.56 4.30 1nrbA11 TYR 44 HB2 -0.21 -0.00 -0.28 -0.04 3.06 2.53 1nrbA11 TYR 44 HB3 -1.01 -0.19 0.09 -0.04 2.98 1.84 1nrbA11 TYR 44 HD2 -1.20 0.03 -0.14 -0.04 7.15 5.80 1nrbA11 TYR 44 HE2 -0.87 -0.01 -0.02 -0.04 6.85 5.91 1nrbA11 CYS 45 H -0.55 0.47 0.30 -0.55 8.50 8.18 1nrbA11 CYS 45 HA -0.03 0.11 0.87 -0.75 4.58 4.78 1nrbA11 CYS 45 HB2 -0.21 0.05 0.06 -0.04 2.97 2.83 1nrbA11 CYS 45 HB3 -0.08 -0.08 0.03 -0.04 2.97 2.79 1nrbA11 TYR 46 H 0.08 0.22 0.10 -0.55 8.29 8.14 1nrbA11 TYR 46 HA -0.01 0.03 0.81 -0.75 4.56 4.63 1nrbA11 TYR 46 HB2 0.01 0.14 0.27 -0.04 3.06 3.43 1nrbA11 TYR 46 HB3 0.02 -0.02 0.10 -0.04 2.98 3.04 1nrbA11 TYR 46 HD2 0.01 0.04 -0.16 -0.04 7.15 7.00 1nrbA11 TYR 46 HE2 -0.33 -0.05 -0.07 -0.04 6.85 6.36 1nrbA11 GLY 47 H -0.04 0.28 -0.26 -0.55 8.43 7.87 1nrbA11 GLY 47 HA2 0.02 0.06 0.21 -0.51 4.01 3.79 1nrbA11 GLY 47 HA3 0.03 0.00 0.91 -0.51 4.01 4.45 1nrbA11 LEU 48 H -0.07 -0.08 0.05 -0.55 8.37 7.72 1nrbA11 LEU 48 HA -0.04 0.04 0.15 -0.75 4.35 3.76 1nrbA11 LEU 48 HB2 -0.10 0.21 -0.02 -0.04 1.64 1.69 1nrbA11 LEU 48 HB3 -0.06 0.08 -0.03 -0.04 1.64 1.59 1nrbA11 LEU 48 HG -0.14 -0.21 -0.05 -0.04 1.64 1.20 1nrbA11 LEU 48 HD13 -0.15 0.02 -0.19 -0.04 0.93 0.56 1nrbA11 LEU 48 HD23 -0.05 0.00 -0.08 -0.04 0.89 0.72 1nrbA11 PRO 49 HA -0.01 0.11 0.41 -0.51 4.44 4.44 1nrbA11 PRO 49 HB2 -0.01 -0.13 -0.08 -0.04 2.28 2.02 1nrbA11 PRO 49 HB3 -0.01 0.05 0.11 -0.04 2.02 2.14 1nrbA11 PRO 49 HG2 -0.01 -0.02 0.05 -0.04 2.03 2.01 1nrbA11 PRO 49 HG3 -0.01 0.18 0.10 -0.04 2.03 2.27 1nrbA11 PRO 49 HD2 -0.03 0.05 0.12 -0.04 3.68 3.78 1nrbA11 PRO 49 HD3 -0.02 0.23 0.05 -0.04 3.65 3.86 1nrbA11 ASP 50 H -0.01 0.15 0.15 -0.55 8.40 8.14 1nrbA11 ASP 50 HA -0.02 0.15 0.29 -0.75 4.63 4.30 1nrbA11 ASP 50 HB2 -0.01 -0.07 0.19 -0.04 2.71 2.78 1nrbA11 ASP 50 HB3 -0.01 -0.01 -0.04 -0.04 2.70 2.60 1nrbA11 ASN 51 H -0.01 0.04 -0.10 -0.55 8.53 7.91 1nrbA11 ASN 51 HA -0.01 0.10 0.34 -0.75 4.76 4.43 1nrbA11 ASN 51 HB2 -0.01 0.00 0.08 -0.04 2.88 2.91 1nrbA11 ASN 51 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1nrbA11 ASN 51 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1nrbA11 ASN 51 HD22 -0.01 0.00 -0.06 -0.04 7.74 7.64 1nrbA11 SER 52 H -0.02 0.14 -1.20 -0.55 8.46 6.84 1nrbA11 SER 52 HA -0.01 -0.03 0.29 -0.75 4.49 3.99 1nrbA11 SER 52 HB2 -0.03 -0.08 0.04 -0.04 3.95 3.84 1nrbA11 SER 52 HB3 -0.04 0.03 -0.09 -0.04 3.93 3.79 1nrbA11 PRO 53 HA -0.03 0.03 0.42 -0.51 4.44 4.35 1nrbA11 PRO 53 HB2 -0.03 0.18 0.05 -0.04 2.28 2.44 1nrbA11 PRO 53 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.03 1nrbA11 PRO 53 HG2 0.00 -0.02 0.06 -0.04 2.03 2.02 1nrbA11 PRO 53 HG3 -0.01 -0.02 0.09 -0.04 2.03 2.05 1nrbA11 PRO 53 HD2 0.00 0.00 0.18 -0.04 3.68 3.82 1nrbA11 PRO 53 HD3 -0.01 0.23 0.24 -0.04 3.65 4.07 1nrbA11 THR 54 H -0.04 0.18 0.20 -0.55 8.28 8.07 1nrbA11 THR 54 HA -0.06 0.02 1.03 -0.75 4.39 4.63 1nrbA11 THR 54 HB -0.07 -0.16 0.12 -0.04 4.32 4.17 1nrbA11 THR 54 HG23 -0.09 0.09 -0.43 -0.04 1.22 0.75 1nrbA11 LYS 55 H -0.01 0.27 0.19 -0.55 8.42 8.31 1nrbA11 LYS 55 HA -0.07 -0.06 0.33 -0.75 4.32 3.76 1nrbA11 LYS 55 HB2 0.02 -0.06 0.17 -0.04 1.87 1.96 1nrbA11 LYS 55 HB3 -0.08 0.05 -0.08 -0.04 1.79 1.64 1nrbA11 LYS 55 HG2 -0.16 -0.06 -0.00 -0.04 1.46 1.20 1nrbA11 LYS 55 HG3 -0.31 0.02 -0.00 -0.04 1.46 1.13 1nrbA11 LYS 55 HD2 -0.11 -0.10 0.03 -0.04 1.69 1.48 1nrbA11 LYS 55 HD3 -0.11 -0.01 0.04 -0.04 1.68 1.56 1nrbA11 LYS 55 HE2 -0.20 -0.04 0.02 -0.04 2.99 2.73 1nrbA11 LYS 55 HE3 -0.13 0.13 0.05 -0.04 2.99 2.99 1nrbA11 THR 56 H -0.05 0.02 0.19 -0.55 8.28 7.89 1nrbA11 THR 56 HA -0.02 0.19 0.70 -0.75 4.39 4.50 1nrbA11 THR 56 HB -0.04 -0.13 0.19 -0.04 4.32 4.30 1nrbA11 THR 56 HG23 -0.02 0.01 -0.12 -0.04 1.22 1.05 1nrbA11 SER 57 H -0.04 0.06 0.06 -0.55 8.46 7.99 1nrbA11 SER 57 HA -0.04 0.07 0.31 -0.75 4.49 4.07 1nrbA11 SER 57 HB2 -0.02 -0.04 0.19 -0.04 3.95 4.03 1nrbA11 SER 57 HB3 -0.02 0.26 0.13 -0.04 3.93 4.26 1nrbA11 GLY 58 H -0.07 0.20 0.14 -0.55 8.43 8.16 1nrbA11 GLY 58 HA2 -0.05 0.06 0.45 -0.51 4.01 3.97 1nrbA11 GLY 58 HA3 -0.05 0.09 0.31 -0.51 4.01 3.86 1nrbA11 LYS 59 H -0.05 0.12 0.14 -0.55 8.42 8.07 1nrbA11 LYS 59 HA -0.09 0.03 0.62 -0.75 4.32 4.12 1nrbA11 LYS 59 HB2 -0.07 0.03 0.09 -0.04 1.87 1.89 1nrbA11 LYS 59 HB3 -0.06 -0.04 0.13 -0.04 1.79 1.78 1nrbA11 LYS 59 HG2 -0.04 -0.10 0.17 -0.04 1.46 1.44 1nrbA11 LYS 59 HG3 -0.04 0.22 -0.07 -0.04 1.46 1.53 1nrbA11 LYS 59 HD2 -0.04 0.00 0.04 -0.04 1.69 1.65 1nrbA11 LYS 59 HD3 -0.04 -0.04 0.06 -0.04 1.68 1.63 1nrbA11 LYS 59 HE2 -0.03 -0.02 0.04 -0.04 2.99 2.94 1nrbA11 LYS 59 HE3 -0.03 0.06 0.03 -0.04 2.99 3.01 1nrbA11 CYS 60 H -0.09 0.02 0.22 -0.55 8.50 8.11 1nrbA11 CYS 60 HA -0.07 0.13 0.36 -0.75 4.58 4.24 1nrbA11 CYS 60 HB2 -0.09 -0.06 0.25 -0.04 2.97 3.03 1nrbA11 CYS 60 HB3 -0.07 -0.08 -0.09 -0.04 2.97 2.69 1nrbA11 ASN 61 H -0.04 0.17 0.13 -0.55 8.53 8.24 1nrbA11 ASN 61 HA -0.03 0.12 0.52 -0.75 4.76 4.62 1nrbA11 ASN 61 HB2 -0.03 -0.01 0.17 -0.04 2.88 2.97 1nrbA11 ASN 61 HB3 -0.02 0.01 -0.04 -0.04 2.79 2.70 1nrbA11 ASN 61 HD21 -0.02 -0.01 0.02 -0.04 7.03 6.98 1nrbA11 ASN 61 HD22 -0.02 -0.03 0.01 -0.04 7.74 7.65 1nrbA11 PRO 62 HA -0.02 -0.02 0.32 -0.51 4.44 4.21 1nrbA11 PRO 62 HB2 -0.02 -0.01 0.00 -0.04 2.28 2.22 1nrbA11 PRO 62 HB3 -0.02 -0.00 0.08 -0.04 2.02 2.04 1nrbA11 PRO 62 HG2 -0.02 0.00 0.10 -0.04 2.03 2.07 1nrbA11 PRO 62 HG3 -0.02 0.04 0.10 -0.04 2.03 2.10 1nrbA11 PRO 62 HD2 -0.02 0.04 0.24 -0.04 3.68 3.89 1nrbA11 PRO 62 HD3 -0.03 0.45 0.34 -0.04 3.65 4.36 1nrbA11 ALA 63 H -0.01 0.09 0.09 -0.55 8.40 8.02 1nrbA11 ALA 63 HA -0.01 0.18 0.38 -0.75 4.34 4.14 1nrbA11 ALA 63 HB3 -0.01 0.00 0.07 -0.04 1.41 1.44