============================================================================= 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 -1.010 -1.206 5.392 -99.200 -91.000 TYR 14 0.840 -1.765 -1.309 -5.648 -99.200 -91.000 TYR 21 0.840 3.683 -6.642 -5.585 -99.200 -91.000 TYR 35 0.840 7.406 -2.423 6.464 -99.200 -91.000 TYR 37 0.840 3.201 -5.182 10.212 -99.200 -91.000 TRP 38 1.040 2.723 -12.309 6.163 -99.200 -91.000 TRP6 38 1.020 0.753 -13.666 6.018 -99.200 -91.000 TYR 44 0.840 3.258 1.246 6.358 -99.200 -91.000 TYR 46 0.840 7.777 2.757 5.745 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA8 LYS 1 HA -0.03 0.12 0.09 -0.75 4.32 3.74 1nrbA8 LYS 1 HB2 -0.02 -0.15 -0.09 -0.04 1.87 1.57 1nrbA8 LYS 1 HB3 -0.01 -0.01 -0.01 -0.04 1.79 1.72 1nrbA8 LYS 1 HG2 -0.00 -0.01 -0.17 -0.04 1.46 1.24 1nrbA8 LYS 1 HG3 0.00 -0.12 -0.19 -0.04 1.46 1.11 1nrbA8 LYS 1 HD2 0.00 0.04 -0.00 -0.04 1.69 1.69 1nrbA8 LYS 1 HD3 -0.00 -0.01 -0.01 -0.04 1.68 1.62 1nrbA8 LYS 1 HE2 0.02 -0.04 -0.08 -0.04 2.99 2.85 1nrbA8 LYS 1 HE3 0.01 0.00 -0.02 -0.04 2.99 2.94 1nrbA8 LYS 2 H -0.06 0.25 -0.03 -0.55 8.42 8.03 1nrbA8 LYS 2 HA -0.05 -0.03 0.49 -0.75 4.32 3.98 1nrbA8 LYS 2 HB2 -0.04 0.11 0.04 -0.04 1.87 1.94 1nrbA8 LYS 2 HB3 -0.07 0.11 -0.27 -0.04 1.79 1.52 1nrbA8 LYS 2 HG2 -0.10 -0.01 -0.03 -0.04 1.46 1.27 1nrbA8 LYS 2 HG3 -0.06 -0.07 -0.00 -0.04 1.46 1.28 1nrbA8 LYS 2 HD2 -0.14 -0.18 -0.43 -0.04 1.69 0.90 1nrbA8 LYS 2 HD3 -0.14 0.06 -0.16 -0.04 1.68 1.40 1nrbA8 LYS 2 HE2 -0.06 -0.10 -0.06 -0.04 2.99 2.73 1nrbA8 LYS 2 HE3 -0.06 0.09 -0.03 -0.04 2.99 2.95 1nrbA8 ASP 3 H -0.11 0.13 0.16 -0.55 8.40 8.02 1nrbA8 ASP 3 HA -0.51 -0.06 0.52 -0.75 4.63 3.83 1nrbA8 ASP 3 HB2 -0.30 -0.02 0.05 -0.04 2.71 2.41 1nrbA8 ASP 3 HB3 -1.34 0.28 0.32 -0.04 2.70 1.92 1nrbA8 GLY 4 H -1.41 0.36 0.28 -0.55 8.43 7.12 1nrbA8 GLY 4 HA2 -0.56 -0.01 0.30 -0.51 4.01 3.23 1nrbA8 GLY 4 HA3 -0.37 0.22 0.58 -0.51 4.01 3.93 1nrbA8 TYR 5 H -0.20 0.16 0.11 -0.55 8.29 7.81 1nrbA8 TYR 5 HA -0.09 0.41 0.92 -0.75 4.56 5.05 1nrbA8 TYR 5 HB2 -0.03 -0.08 0.20 -0.04 3.06 3.11 1nrbA8 TYR 5 HB3 -0.03 0.01 0.01 -0.04 2.98 2.93 1nrbA8 TYR 5 HD2 0.06 0.17 -0.19 -0.04 7.15 7.15 1nrbA8 TYR 5 HE2 0.10 -0.03 -0.16 -0.04 6.85 6.72 1nrbA8 PRO 6 HA -0.09 0.14 0.36 -0.51 4.44 4.34 1nrbA8 PRO 6 HB2 0.04 -0.02 0.00 -0.04 2.28 2.26 1nrbA8 PRO 6 HB3 -0.02 0.07 0.03 -0.04 2.02 2.06 1nrbA8 PRO 6 HG2 0.15 -0.01 0.10 -0.04 2.03 2.23 1nrbA8 PRO 6 HG3 -0.03 0.01 0.06 -0.04 2.03 2.03 1nrbA8 PRO 6 HD2 0.08 0.24 0.40 -0.04 3.68 4.36 1nrbA8 PRO 6 HD3 -0.14 0.39 0.41 -0.04 3.65 4.27 1nrbA8 VAL 7 H -0.13 0.52 0.34 -0.55 8.24 8.42 1nrbA8 VAL 7 HA -0.43 0.25 0.60 -0.75 4.13 3.79 1nrbA8 VAL 7 HB -0.13 -0.34 -0.37 -0.04 2.12 1.24 1nrbA8 VAL 7 HG13 -0.08 -0.02 -0.29 -0.04 0.97 0.53 1nrbA8 VAL 7 HG23 -0.08 -0.01 -0.27 -0.04 0.95 0.56 1nrbA8 ASP 8 H -0.39 0.32 0.16 -0.55 8.40 7.93 1nrbA8 ASP 8 HA 0.01 0.19 0.37 -0.75 4.63 4.44 1nrbA8 ASP 8 HB2 0.12 -0.00 0.20 -0.04 2.71 2.99 1nrbA8 ASP 8 HB3 0.14 0.13 0.17 -0.04 2.70 3.10 1nrbA8 SER 9 H 0.03 0.15 0.16 -0.55 8.46 8.24 1nrbA8 SER 9 HA -0.01 0.18 0.44 -0.75 4.49 4.34 1nrbA8 SER 9 HB2 0.00 0.05 0.08 -0.04 3.95 4.04 1nrbA8 SER 9 HB3 0.01 0.02 0.14 -0.04 3.93 4.06 1nrbA8 GLY 10 H -0.01 -0.03 -0.34 -0.55 8.43 7.51 1nrbA8 GLY 10 HA2 -0.01 0.26 0.52 -0.51 4.01 4.26 1nrbA8 GLY 10 HA3 -0.01 0.01 0.13 -0.51 4.01 3.63 1nrbA8 ASN 11 H -0.05 0.39 -0.76 -0.55 8.53 7.56 1nrbA8 ASN 11 HA -0.07 0.13 0.07 -0.75 4.76 4.15 1nrbA8 ASN 11 HB2 -0.03 0.07 -0.53 -0.04 2.88 2.36 1nrbA8 ASN 11 HB3 -0.03 -0.14 0.40 -0.04 2.79 2.97 1nrbA8 ASN 11 HD21 -0.02 0.00 0.01 -0.04 7.03 6.98 1nrbA8 ASN 11 HD22 -0.02 -0.12 0.07 -0.04 7.74 7.63 1nrbA8 CYS 12 H -0.11 0.00 -0.17 -0.55 8.50 7.68 1nrbA8 CYS 12 HA -0.07 0.23 0.80 -0.75 4.58 4.79 1nrbA8 CYS 12 HB2 -0.03 -0.15 -0.02 -0.04 2.97 2.72 1nrbA8 CYS 12 HB3 -0.02 0.05 -0.07 -0.04 2.97 2.88 1nrbA8 LYS 13 H -0.10 0.20 -0.01 -0.55 8.42 7.95 1nrbA8 LYS 13 HA -0.20 0.20 0.24 -0.75 4.32 3.80 1nrbA8 LYS 13 HB2 -0.09 0.03 -0.08 -0.04 1.87 1.69 1nrbA8 LYS 13 HB3 -0.09 -0.02 0.00 -0.04 1.79 1.64 1nrbA8 LYS 13 HG2 -0.10 -0.07 0.10 -0.04 1.46 1.36 1nrbA8 LYS 13 HG3 -0.11 0.00 0.00 -0.04 1.46 1.32 1nrbA8 LYS 13 HD2 -0.19 0.11 -0.06 -0.04 1.69 1.50 1nrbA8 LYS 13 HD3 -0.29 -0.01 -0.06 -0.04 1.68 1.29 1nrbA8 LYS 13 HE2 -0.10 -0.03 0.01 -0.04 2.99 2.83 1nrbA8 LYS 13 HE3 -0.10 0.01 -0.01 -0.04 2.99 2.84 1nrbA8 TYR 14 H -0.36 0.50 0.32 -0.55 8.29 8.20 1nrbA8 TYR 14 HA 0.03 -0.04 0.41 -0.75 4.56 4.21 1nrbA8 TYR 14 HB2 0.11 -0.00 0.20 -0.04 3.06 3.33 1nrbA8 TYR 14 HB3 0.21 -0.01 0.02 -0.04 2.98 3.16 1nrbA8 TYR 14 HD2 0.04 -0.01 0.03 -0.04 7.15 7.17 1nrbA8 TYR 14 HE2 0.01 -0.03 -0.04 -0.04 6.85 6.75 1nrbA8 GLU 15 H 0.07 0.08 0.26 -0.55 8.60 8.47 1nrbA8 GLU 15 HA -0.05 0.04 0.56 -0.75 4.29 4.08 1nrbA8 GLU 15 HB2 -0.06 0.07 0.14 -0.04 2.09 2.20 1nrbA8 GLU 15 HB3 -0.10 -0.09 -0.03 -0.04 1.99 1.73 1nrbA8 GLU 15 HG2 -0.21 -0.12 -0.12 -0.04 2.34 1.85 1nrbA8 GLU 15 HG3 -0.16 0.41 0.04 -0.04 2.34 2.59 1nrbA8 CYS 16 H -0.13 0.29 -0.00 -0.55 8.50 8.11 1nrbA8 CYS 16 HA -0.29 0.09 0.48 -0.75 4.58 4.11 1nrbA8 CYS 16 HB2 -0.34 0.01 -0.06 -0.04 2.97 2.54 1nrbA8 CYS 16 HB3 0.10 0.11 -0.56 -0.04 2.97 2.57 1nrbA8 LEU 17 H -0.07 0.10 0.11 -0.55 8.37 7.95 1nrbA8 LEU 17 HA 0.01 0.26 0.78 -0.75 4.35 4.64 1nrbA8 LEU 17 HB2 0.07 -0.01 -0.00 -0.04 1.64 1.66 1nrbA8 LEU 17 HB3 0.24 0.03 0.12 -0.04 1.64 2.00 1nrbA8 LEU 17 HG -0.10 -0.16 -0.48 -0.04 1.64 0.86 1nrbA8 LEU 17 HD13 0.05 0.01 -0.07 -0.04 0.93 0.88 1nrbA8 LEU 17 HD23 -0.26 0.11 -0.14 -0.04 0.89 0.56 1nrbA8 LYS 18 H 0.07 0.06 0.01 -0.55 8.42 8.01 1nrbA8 LYS 18 HA 0.11 0.27 0.97 -0.75 4.32 4.91 1nrbA8 LYS 18 HB2 0.11 -0.07 0.19 -0.04 1.87 2.06 1nrbA8 LYS 18 HB3 0.10 -0.02 0.11 -0.04 1.79 1.93 1nrbA8 LYS 18 HG2 0.07 0.09 -0.00 -0.04 1.46 1.58 1nrbA8 LYS 18 HG3 0.07 0.02 -0.63 -0.04 1.46 0.88 1nrbA8 LYS 18 HD2 0.06 -0.01 0.02 -0.04 1.69 1.72 1nrbA8 LYS 18 HD3 0.04 0.09 -0.03 -0.04 1.68 1.74 1nrbA8 LYS 18 HE2 0.00 -0.25 0.02 -0.04 2.99 2.72 1nrbA8 LYS 18 HE3 0.00 0.07 0.02 -0.04 2.99 3.04 1nrbA8 ASP 19 H 0.13 0.30 0.12 -0.55 8.40 8.40 1nrbA8 ASP 19 HA 0.19 0.01 0.36 -0.75 4.63 4.44 1nrbA8 ASP 19 HB2 0.12 0.04 0.19 -0.04 2.71 3.01 1nrbA8 ASP 19 HB3 0.12 0.08 -0.01 -0.04 2.70 2.85 1nrbA8 ASP 20 H 0.11 -0.02 -0.66 -0.55 8.40 7.28 1nrbA8 ASP 20 HA 0.07 0.14 0.54 -0.75 4.63 4.62 1nrbA8 ASP 20 HB2 0.06 0.08 0.08 -0.04 2.71 2.89 1nrbA8 ASP 20 HB3 0.08 -0.04 0.10 -0.04 2.70 2.80 1nrbA8 TYR 21 H 0.20 0.10 0.04 -0.55 8.29 8.07 1nrbA8 TYR 21 HA 0.01 0.02 0.35 -0.75 4.56 4.19 1nrbA8 TYR 21 HB2 0.02 -0.00 0.14 -0.04 3.06 3.17 1nrbA8 TYR 21 HB3 0.03 -0.03 0.11 -0.04 2.98 3.05 1nrbA8 TYR 21 HD2 0.01 -0.00 -0.31 -0.04 7.15 6.81 1nrbA8 TYR 21 HE2 -0.02 0.04 -0.11 -0.04 6.85 6.72 1nrbA8 CYS 22 H 0.21 0.18 -0.89 -0.55 8.50 7.45 1nrbA8 CYS 22 HA 0.16 0.05 0.27 -0.75 4.58 4.31 1nrbA8 CYS 22 HB2 0.20 -0.13 -0.16 -0.04 2.97 2.84 1nrbA8 CYS 22 HB3 0.16 0.35 -0.33 -0.04 2.97 3.11 1nrbA8 ASN 23 H 0.07 0.38 0.04 -0.55 8.53 8.48 1nrbA8 ASN 23 HA 0.03 -0.02 0.51 -0.75 4.76 4.52 1nrbA8 ASN 23 HB2 0.06 0.02 0.23 -0.04 2.88 3.16 1nrbA8 ASN 23 HB3 0.03 -0.05 0.33 -0.04 2.79 3.06 1nrbA8 ASN 23 HD21 0.00 -0.07 -0.01 -0.04 7.03 6.91 1nrbA8 ASN 23 HD22 0.00 0.03 -0.06 -0.04 7.74 7.67 1nrbA8 ASP 24 H -0.03 0.42 0.03 -0.55 8.40 8.27 1nrbA8 ASP 24 HA -0.06 0.05 0.34 -0.75 4.63 4.20 1nrbA8 ASP 24 HB2 -0.06 -0.01 0.07 -0.04 2.71 2.67 1nrbA8 ASP 24 HB3 -0.19 -0.06 0.10 -0.04 2.70 2.50 1nrbA8 LEU 25 H -0.36 0.37 -0.12 -0.55 8.37 7.71 1nrbA8 LEU 25 HA -0.29 -0.05 0.33 -0.75 4.35 3.59 1nrbA8 LEU 25 HB2 -1.06 -0.09 0.12 -0.04 1.64 0.57 1nrbA8 LEU 25 HB3 -0.39 0.20 0.12 -0.04 1.64 1.54 1nrbA8 LEU 25 HG -0.12 -0.01 -0.22 -0.04 1.64 1.25 1nrbA8 LEU 25 HD13 -0.50 -0.02 0.00 -0.04 0.93 0.37 1nrbA8 LEU 25 HD23 0.22 -0.01 -0.10 -0.04 0.89 0.96 1nrbA8 CYS 26 H -0.09 0.37 -0.75 -0.55 8.50 7.49 1nrbA8 CYS 26 HA -0.03 -0.07 0.34 -0.75 4.58 4.07 1nrbA8 CYS 26 HB2 -0.01 0.28 0.28 -0.04 2.97 3.48 1nrbA8 CYS 26 HB3 -0.02 -0.15 -0.29 -0.04 2.97 2.48 1nrbA8 LEU 27 H -0.05 0.63 -0.03 -0.55 8.37 8.37 1nrbA8 LEU 27 HA -0.02 0.31 0.41 -0.75 4.35 4.29 1nrbA8 LEU 27 HB2 -0.04 0.00 0.12 -0.04 1.64 1.68 1nrbA8 LEU 27 HB3 -0.03 -0.07 0.04 -0.04 1.64 1.54 1nrbA8 LEU 27 HG -0.03 0.24 -0.05 -0.04 1.64 1.76 1nrbA8 LEU 27 HD13 -0.01 -0.05 -0.03 -0.04 0.93 0.80 1nrbA8 LEU 27 HD23 -0.01 -0.01 -0.14 -0.04 0.89 0.69 1nrbA8 GLU 28 H -0.07 0.48 -0.22 -0.55 8.60 8.24 1nrbA8 GLU 28 HA -0.04 0.02 0.41 -0.75 4.29 3.92 1nrbA8 GLU 28 HB2 -0.11 0.04 0.11 -0.04 2.09 2.08 1nrbA8 GLU 28 HB3 -0.08 0.01 -0.05 -0.04 1.99 1.83 1nrbA8 GLU 28 HG2 -0.05 0.01 0.06 -0.04 2.34 2.32 1nrbA8 GLU 28 HG3 -0.08 -0.05 -0.01 -0.04 2.34 2.15 1nrbA8 ARG 29 H -0.04 0.37 -0.37 -0.55 8.46 7.88 1nrbA8 ARG 29 HA 0.01 0.03 0.47 -0.75 4.34 4.10 1nrbA8 ARG 29 HB2 0.01 0.12 0.13 -0.04 1.90 2.12 1nrbA8 ARG 29 HB3 -0.01 -0.05 -0.03 -0.04 1.80 1.66 1nrbA8 ARG 29 HG2 0.03 -0.04 0.01 -0.04 1.67 1.63 1nrbA8 ARG 29 HG3 0.04 0.01 0.09 -0.04 1.67 1.77 1nrbA8 ARG 29 HD2 0.23 0.01 -0.03 -0.04 3.22 3.39 1nrbA8 ARG 29 HD3 0.32 -0.04 -0.08 -0.04 3.22 3.37 1nrbA8 LYS 30 H -0.02 0.30 -0.71 -0.55 8.42 7.44 1nrbA8 LYS 30 HA -0.02 0.03 0.26 -0.75 4.32 3.83 1nrbA8 LYS 30 HB2 -0.01 -0.13 0.16 -0.04 1.87 1.84 1nrbA8 LYS 30 HB3 -0.01 0.03 -0.12 -0.04 1.79 1.65 1nrbA8 LYS 30 HG2 -0.02 -0.09 0.17 -0.04 1.46 1.48 1nrbA8 LYS 30 HG3 -0.03 -0.07 -0.41 -0.04 1.46 0.92 1nrbA8 LYS 30 HD2 -0.02 -0.04 -0.19 -0.04 1.69 1.39 1nrbA8 LYS 30 HD3 -0.02 -0.00 0.03 -0.04 1.68 1.65 1nrbA8 LYS 30 HE2 -0.01 -0.01 0.05 -0.04 2.99 2.97 1nrbA8 LYS 30 HE3 -0.01 -0.09 0.00 -0.04 2.99 2.85 1nrbA8 ALA 31 H -0.03 0.25 -0.16 -0.55 8.40 7.92 1nrbA8 ALA 31 HA -0.03 0.06 0.06 -0.75 4.34 3.68 1nrbA8 ALA 31 HB3 -0.05 -0.09 -0.27 -0.04 1.41 0.96 1nrbA8 ASP 32 H 0.01 0.30 0.32 -0.55 8.40 8.48 1nrbA8 ASP 32 HA 0.00 0.06 0.47 -0.75 4.63 4.41 1nrbA8 ASP 32 HB2 0.02 0.01 0.27 -0.04 2.71 2.97 1nrbA8 ASP 32 HB3 0.03 -0.03 0.18 -0.04 2.70 2.84 1nrbA8 LYS 33 H 0.06 0.38 0.16 -0.55 8.42 8.47 1nrbA8 LYS 33 HA 0.04 0.15 0.50 -0.75 4.32 4.25 1nrbA8 LYS 33 HB2 0.05 -0.07 0.03 -0.04 1.87 1.83 1nrbA8 LYS 33 HB3 0.03 0.12 -0.04 -0.04 1.79 1.85 1nrbA8 LYS 33 HG2 0.00 0.02 -0.14 -0.04 1.46 1.30 1nrbA8 LYS 33 HG3 0.05 -0.01 0.01 -0.04 1.46 1.46 1nrbA8 LYS 33 HD2 -0.14 -0.03 -0.14 -0.04 1.69 1.35 1nrbA8 LYS 33 HD3 -0.01 -0.02 -0.23 -0.04 1.68 1.39 1nrbA8 LYS 33 HE2 -0.04 0.01 -0.07 -0.04 2.99 2.85 1nrbA8 LYS 33 HE3 -0.14 0.01 -0.06 -0.04 2.99 2.76 1nrbA8 GLY 34 H 0.09 0.19 0.11 -0.55 8.43 8.27 1nrbA8 GLY 34 HA2 0.24 0.03 0.54 -0.51 4.01 4.31 1nrbA8 GLY 34 HA3 0.02 0.06 0.35 -0.51 4.01 3.92 1nrbA8 TYR 35 H -0.35 0.29 0.21 -0.55 8.29 7.90 1nrbA8 TYR 35 HA 0.16 0.17 0.93 -0.75 4.56 5.06 1nrbA8 TYR 35 HB2 0.17 -0.09 0.12 -0.04 3.06 3.22 1nrbA8 TYR 35 HB3 0.16 0.01 0.00 -0.04 2.98 3.12 1nrbA8 TYR 35 HD2 0.25 -0.03 -0.55 -0.04 7.15 6.78 1nrbA8 TYR 35 HE2 0.38 -0.02 -0.10 -0.04 6.85 7.07 1nrbA8 CYS 36 H 0.40 0.09 0.11 -0.55 8.50 8.55 1nrbA8 CYS 36 HA 0.32 0.17 1.03 -0.75 4.58 5.35 1nrbA8 CYS 36 HB2 0.21 -0.17 -0.29 -0.04 2.97 2.67 1nrbA8 CYS 36 HB3 0.16 0.02 -0.21 -0.04 2.97 2.90 1nrbA8 TYR 37 H 0.47 0.38 0.24 -0.55 8.29 8.83 1nrbA8 TYR 37 HA 0.23 0.08 0.74 -0.75 4.56 4.86 1nrbA8 TYR 37 HB2 0.48 0.03 0.00 -0.04 3.06 3.53 1nrbA8 TYR 37 HB3 0.27 0.11 -0.03 -0.04 2.98 3.29 1nrbA8 TYR 37 HD2 0.13 -0.11 -0.18 -0.04 7.15 6.95 1nrbA8 TYR 37 HE2 0.03 0.03 0.02 -0.04 6.85 6.88 1nrbA8 TRP 38 H -0.26 0.11 0.14 -0.55 7.97 7.41 1nrbA8 TRP 38 HA 0.03 0.21 0.69 -0.75 4.62 4.80 1nrbA8 TRP 38 HB2 -0.15 -0.01 0.11 -0.04 3.23 3.14 1nrbA8 TRP 38 HB3 -0.07 0.04 -0.05 -0.04 3.23 3.12 1nrbA8 TRP 38 HD1 -0.03 0.01 -0.07 -0.04 7.22 7.08 1nrbA8 TRP 38 HE1 -0.00 0.01 0.03 -0.04 10.20 10.19 1nrbA8 TRP 38 HE3 -0.00 -0.00 -0.05 -0.04 7.59 7.50 1nrbA8 TRP 38 HZ2 -0.01 -0.01 0.01 -0.04 7.44 7.39 1nrbA8 TRP 38 HZ3 -0.00 0.02 0.01 -0.04 7.13 7.11 1nrbA8 TRP 38 HH2 -0.01 0.01 0.00 -0.04 7.19 7.15 1nrbA8 GLY 39 H 0.06 0.05 0.05 -0.55 8.43 8.04 1nrbA8 GLY 39 HA2 0.25 0.05 0.32 -0.51 4.01 4.13 1nrbA8 GLY 39 HA3 0.47 0.02 0.28 -0.51 4.01 4.28 1nrbA8 LYS 40 H 0.42 -0.09 -1.25 -0.55 8.42 6.95 1nrbA8 LYS 40 HA -0.01 0.17 0.70 -0.75 4.32 4.42 1nrbA8 LYS 40 HB2 -0.22 -0.03 0.02 -0.04 1.87 1.60 1nrbA8 LYS 40 HB3 -0.15 0.05 -0.02 -0.04 1.79 1.63 1nrbA8 LYS 40 HG2 0.10 -0.07 -0.90 -0.04 1.46 0.55 1nrbA8 LYS 40 HG3 0.03 -0.06 -0.19 -0.04 1.46 1.19 1nrbA8 LYS 40 HD2 -0.01 0.02 -0.08 -0.04 1.69 1.57 1nrbA8 LYS 40 HD3 0.01 0.06 -0.12 -0.04 1.68 1.59 1nrbA8 LYS 40 HE2 -0.05 -0.05 -0.11 -0.04 2.99 2.75 1nrbA8 LYS 40 HE3 0.03 -0.01 -0.08 -0.04 2.99 2.89 1nrbA8 VAL 41 H -0.13 0.25 -0.04 -0.55 8.24 7.77 1nrbA8 VAL 41 HA -0.56 0.09 0.51 -0.75 4.13 3.42 1nrbA8 VAL 41 HB -0.70 -0.03 0.10 -0.04 2.12 1.45 1nrbA8 VAL 41 HG13 -1.01 0.03 0.12 -0.04 0.97 0.08 1nrbA8 VAL 41 HG23 -0.23 -0.02 0.08 -0.04 0.95 0.73 1nrbA8 SER 42 H -0.12 0.45 0.49 -0.55 8.46 8.73 1nrbA8 SER 42 HA -0.10 -0.02 0.53 -0.75 4.49 4.14 1nrbA8 SER 42 HB2 -0.49 0.20 -0.24 -0.04 3.95 3.38 1nrbA8 SER 42 HB3 -0.25 -0.05 -0.05 -0.04 3.93 3.53 1nrbA8 CYS 43 H 0.13 0.44 0.15 -0.55 8.50 8.68 1nrbA8 CYS 43 HA 0.23 0.01 0.90 -0.75 4.58 4.97 1nrbA8 CYS 43 HB2 0.25 0.33 0.10 -0.04 2.97 3.61 1nrbA8 CYS 43 HB3 0.19 0.01 -0.05 -0.04 2.97 3.08 1nrbA8 TYR 44 H 0.26 0.40 0.35 -0.55 8.29 8.75 1nrbA8 TYR 44 HA -0.24 0.22 0.78 -0.75 4.56 4.57 1nrbA8 TYR 44 HB2 0.11 -0.08 0.02 -0.04 3.06 3.06 1nrbA8 TYR 44 HB3 -0.74 -0.09 0.15 -0.04 2.98 2.26 1nrbA8 TYR 44 HD2 -1.27 -0.04 -0.14 -0.04 7.15 5.66 1nrbA8 TYR 44 HE2 -0.73 -0.02 -0.04 -0.04 6.85 6.01 1nrbA8 CYS 45 H -0.59 0.58 0.36 -0.55 8.50 8.30 1nrbA8 CYS 45 HA -0.18 0.11 0.76 -0.75 4.58 4.52 1nrbA8 CYS 45 HB2 -0.28 0.06 0.10 -0.04 2.97 2.82 1nrbA8 CYS 45 HB3 -0.16 -0.10 0.03 -0.04 2.97 2.70 1nrbA8 TYR 46 H -0.06 0.31 0.13 -0.55 8.29 8.13 1nrbA8 TYR 46 HA -0.18 0.02 0.78 -0.75 4.56 4.42 1nrbA8 TYR 46 HB2 -0.06 0.19 0.18 -0.04 3.06 3.33 1nrbA8 TYR 46 HB3 -0.04 -0.03 0.08 -0.04 2.98 2.96 1nrbA8 TYR 46 HD2 -0.07 -0.00 -0.10 -0.04 7.15 6.94 1nrbA8 TYR 46 HE2 -0.23 -0.06 -0.04 -0.04 6.85 6.49 1nrbA8 GLY 47 H -0.10 0.15 -0.14 -0.55 8.43 7.79 1nrbA8 GLY 47 HA2 -0.01 0.06 0.26 -0.51 4.01 3.82 1nrbA8 GLY 47 HA3 -0.00 -0.06 1.00 -0.51 4.01 4.44 1nrbA8 LEU 48 H -0.12 0.00 0.05 -0.55 8.37 7.76 1nrbA8 LEU 48 HA -0.06 0.13 0.28 -0.75 4.35 3.94 1nrbA8 LEU 48 HB2 -0.13 0.33 0.06 -0.04 1.64 1.85 1nrbA8 LEU 48 HB3 -0.08 0.04 0.01 -0.04 1.64 1.56 1nrbA8 LEU 48 HG -0.16 -0.26 -0.06 -0.04 1.64 1.12 1nrbA8 LEU 48 HD13 -0.27 -0.00 -0.18 -0.04 0.93 0.44 1nrbA8 LEU 48 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1nrbA8 PRO 49 HA -0.03 0.09 0.38 -0.51 4.44 4.38 1nrbA8 PRO 49 HB2 -0.02 -0.12 -0.08 -0.04 2.28 2.01 1nrbA8 PRO 49 HB3 -0.02 0.04 0.10 -0.04 2.02 2.10 1nrbA8 PRO 49 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.02 1nrbA8 PRO 49 HG3 -0.02 0.14 0.12 -0.04 2.03 2.23 1nrbA8 PRO 49 HD2 -0.05 0.05 0.15 -0.04 3.68 3.80 1nrbA8 PRO 49 HD3 -0.03 0.33 0.19 -0.04 3.65 4.09 1nrbA8 ASP 50 H -0.02 0.13 0.13 -0.55 8.40 8.09 1nrbA8 ASP 50 HA -0.03 0.19 0.25 -0.75 4.63 4.29 1nrbA8 ASP 50 HB2 -0.02 -0.06 0.19 -0.04 2.71 2.79 1nrbA8 ASP 50 HB3 -0.02 -0.01 0.02 -0.04 2.70 2.65 1nrbA8 ASN 51 H -0.02 0.04 -0.08 -0.55 8.53 7.92 1nrbA8 ASN 51 HA -0.02 0.13 0.39 -0.75 4.76 4.50 1nrbA8 ASN 51 HB2 -0.02 0.01 0.08 -0.04 2.88 2.91 1nrbA8 ASN 51 HB3 -0.01 -0.04 0.05 -0.04 2.79 2.75 1nrbA8 ASN 51 HD21 -0.01 -0.01 -0.03 -0.04 7.03 6.94 1nrbA8 ASN 51 HD22 -0.01 -0.00 -0.06 -0.04 7.74 7.62 1nrbA8 SER 52 H -0.03 0.14 -1.30 -0.55 8.46 6.72 1nrbA8 SER 52 HA -0.03 -0.04 0.24 -0.75 4.49 3.91 1nrbA8 SER 52 HB2 -0.04 -0.03 0.06 -0.04 3.95 3.89 1nrbA8 SER 52 HB3 -0.06 0.03 -0.10 -0.04 3.93 3.76 1nrbA8 PRO 53 HA -0.03 0.06 0.44 -0.51 4.44 4.39 1nrbA8 PRO 53 HB2 -0.04 0.09 0.16 -0.04 2.28 2.45 1nrbA8 PRO 53 HB3 -0.03 -0.02 0.12 -0.04 2.02 2.06 1nrbA8 PRO 53 HG2 -0.02 0.01 0.10 -0.04 2.03 2.08 1nrbA8 PRO 53 HG3 -0.02 -0.01 0.09 -0.04 2.03 2.05 1nrbA8 PRO 53 HD2 -0.02 0.05 0.16 -0.04 3.68 3.82 1nrbA8 PRO 53 HD3 -0.02 0.12 0.11 -0.04 3.65 3.82 1nrbA8 THR 54 H -0.04 0.23 0.25 -0.55 8.28 8.17 1nrbA8 THR 54 HA -0.06 -0.00 0.97 -0.75 4.39 4.55 1nrbA8 THR 54 HB -0.03 -0.05 0.05 -0.04 4.32 4.25 1nrbA8 THR 54 HG23 -0.09 0.07 -0.35 -0.04 1.22 0.81 1nrbA8 LYS 55 H 0.01 0.41 0.16 -0.55 8.42 8.44 1nrbA8 LYS 55 HA -0.02 -0.09 0.30 -0.75 4.32 3.75 1nrbA8 LYS 55 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 1nrbA8 LYS 55 HB3 0.09 0.00 0.14 -0.04 1.79 1.98 1nrbA8 LYS 55 HG2 -0.02 0.01 -0.06 -0.04 1.46 1.34 1nrbA8 LYS 55 HG3 0.01 0.07 -0.39 -0.04 1.46 1.11 1nrbA8 LYS 55 HD2 -0.02 -0.21 -0.06 -0.04 1.69 1.36 1nrbA8 LYS 55 HD3 -0.04 0.01 -0.01 -0.04 1.68 1.60 1nrbA8 LYS 55 HE2 -0.06 -0.02 -0.00 -0.04 2.99 2.87 1nrbA8 LYS 55 HE3 -0.03 0.06 0.03 -0.04 2.99 3.00 1nrbA8 THR 56 H -0.02 -0.01 0.20 -0.55 8.28 7.90 1nrbA8 THR 56 HA -0.00 0.18 0.67 -0.75 4.39 4.48 1nrbA8 THR 56 HB -0.01 -0.18 0.20 -0.04 4.32 4.29 1nrbA8 THR 56 HG23 -0.01 0.00 -0.07 -0.04 1.22 1.10 1nrbA8 SER 57 H -0.01 0.03 0.04 -0.55 8.46 7.97 1nrbA8 SER 57 HA -0.01 0.09 0.35 -0.75 4.49 4.18 1nrbA8 SER 57 HB2 -0.00 -0.04 0.21 -0.04 3.95 4.08 1nrbA8 SER 57 HB3 -0.00 0.11 0.21 -0.04 3.93 4.21 1nrbA8 GLY 58 H -0.02 0.18 0.15 -0.55 8.43 8.20 1nrbA8 GLY 58 HA2 -0.01 0.22 0.68 -0.51 4.01 4.38 1nrbA8 GLY 58 HA3 -0.01 -0.01 0.36 -0.51 4.01 3.83 1nrbA8 LYS 59 H -0.01 0.17 0.06 -0.55 8.42 8.08 1nrbA8 LYS 59 HA -0.02 0.22 0.89 -0.75 4.32 4.65 1nrbA8 LYS 59 HB2 -0.01 -0.06 0.06 -0.04 1.87 1.82 1nrbA8 LYS 59 HB3 -0.01 0.08 0.19 -0.04 1.79 2.01 1nrbA8 LYS 59 HG2 -0.02 0.06 0.06 -0.04 1.46 1.53 1nrbA8 LYS 59 HG3 -0.01 -0.03 -0.04 -0.04 1.46 1.34 1nrbA8 LYS 59 HD2 -0.01 -0.02 0.04 -0.04 1.69 1.66 1nrbA8 LYS 59 HD3 -0.01 0.03 0.08 -0.04 1.68 1.74 1nrbA8 LYS 59 HE2 -0.01 0.01 0.01 -0.04 2.99 2.96 1nrbA8 LYS 59 HE3 -0.01 -0.02 0.01 -0.04 2.99 2.93 1nrbA8 CYS 60 H -0.02 -0.04 -0.30 -0.55 8.50 7.59 1nrbA8 CYS 60 HA -0.03 0.21 0.40 -0.75 4.58 4.41 1nrbA8 CYS 60 HB2 -0.04 -0.00 -0.20 -0.04 2.97 2.69 1nrbA8 CYS 60 HB3 -0.02 0.16 0.13 -0.04 2.97 3.20 1nrbA8 ASN 61 H -0.02 0.16 0.12 -0.55 8.53 8.25 1nrbA8 ASN 61 HA -0.01 0.10 0.57 -0.75 4.76 4.66 1nrbA8 ASN 61 HB2 -0.01 -0.06 0.18 -0.04 2.88 2.94 1nrbA8 ASN 61 HB3 -0.01 0.07 0.07 -0.04 2.79 2.88 1nrbA8 ASN 61 HD21 -0.01 0.04 0.00 -0.04 7.03 7.02 1nrbA8 ASN 61 HD22 -0.01 -0.05 0.00 -0.04 7.74 7.65 1nrbA8 PRO 62 HA -0.00 0.01 0.33 -0.51 4.44 4.26 1nrbA8 PRO 62 HB2 -0.00 0.07 -0.00 -0.04 2.28 2.31 1nrbA8 PRO 62 HB3 -0.00 -0.01 0.10 -0.04 2.02 2.07 1nrbA8 PRO 62 HG2 -0.00 -0.02 0.05 -0.04 2.03 2.02 1nrbA8 PRO 62 HG3 -0.00 0.06 0.10 -0.04 2.03 2.15 1nrbA8 PRO 62 HD2 -0.01 -0.00 0.23 -0.04 3.68 3.86 1nrbA8 PRO 62 HD3 -0.01 0.63 0.45 -0.04 3.65 4.68 1nrbA8 ALA 63 H 0.00 0.11 0.05 -0.55 8.40 8.01 1nrbA8 ALA 63 HA 0.00 0.29 0.69 -0.75 4.34 4.56 1nrbA8 ALA 63 HB3 0.00 0.01 0.02 -0.04 1.41 1.41