============================================================================= 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 -0.667 -1.216 5.908 -99.200 -91.000 TYR 14 0.840 -2.078 -0.951 -5.302 -99.200 -91.000 TYR 21 0.840 3.702 -6.270 -5.433 -99.200 -91.000 TYR 35 0.840 7.945 -1.873 6.186 -99.200 -91.000 TYR 37 0.840 3.453 -6.674 9.576 -99.200 -91.000 TRP 38 1.040 4.293 -12.192 3.579 -99.200 -91.000 TRP6 38 1.020 3.393 -14.325 2.953 -99.200 -91.000 TYR 44 0.840 3.241 1.112 6.291 -99.200 -91.000 TYR 46 0.840 7.836 3.295 5.613 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA12 LYS 1 HA -0.02 0.16 -0.01 -0.75 4.32 3.70 1nrbA12 LYS 1 HB2 -0.00 -0.12 -0.10 -0.04 1.87 1.60 1nrbA12 LYS 1 HB3 -0.02 0.07 -0.20 -0.04 1.79 1.60 1nrbA12 LYS 1 HG2 -0.01 0.12 -0.11 -0.04 1.46 1.42 1nrbA12 LYS 1 HG3 -0.01 -0.18 0.02 -0.04 1.46 1.25 1nrbA12 LYS 1 HD2 -0.01 -0.05 0.02 -0.04 1.69 1.60 1nrbA12 LYS 1 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1nrbA12 LYS 1 HE2 -0.00 -0.03 -0.02 -0.04 2.99 2.90 1nrbA12 LYS 1 HE3 -0.01 0.10 0.01 -0.04 2.99 3.04 1nrbA12 LYS 2 H -0.04 0.41 0.11 -0.55 8.42 8.35 1nrbA12 LYS 2 HA -0.00 0.03 0.45 -0.75 4.32 4.04 1nrbA12 LYS 2 HB2 -0.04 0.02 0.08 -0.04 1.87 1.90 1nrbA12 LYS 2 HB3 -0.01 0.07 0.11 -0.04 1.79 1.93 1nrbA12 LYS 2 HG2 -0.02 -0.01 -0.16 -0.04 1.46 1.23 1nrbA12 LYS 2 HG3 -0.02 -0.05 -0.77 -0.04 1.46 0.57 1nrbA12 LYS 2 HD2 -0.07 -0.18 -0.12 -0.04 1.69 1.27 1nrbA12 LYS 2 HD3 -0.08 0.02 -0.31 -0.04 1.68 1.27 1nrbA12 LYS 2 HE2 -0.03 0.05 -0.01 -0.04 2.99 2.95 1nrbA12 LYS 2 HE3 -0.05 -0.01 -0.21 -0.04 2.99 2.69 1nrbA12 ASP 3 H -0.04 0.14 0.18 -0.55 8.40 8.14 1nrbA12 ASP 3 HA -0.39 0.02 0.78 -0.75 4.63 4.29 1nrbA12 ASP 3 HB2 -0.09 -0.01 0.04 -0.04 2.71 2.61 1nrbA12 ASP 3 HB3 -1.10 0.18 0.27 -0.04 2.70 2.00 1nrbA12 GLY 4 H -1.23 0.36 0.25 -0.55 8.43 7.26 1nrbA12 GLY 4 HA2 -0.98 -0.01 0.34 -0.51 4.01 2.84 1nrbA12 GLY 4 HA3 -0.36 0.22 0.59 -0.51 4.01 3.95 1nrbA12 TYR 5 H -0.10 0.15 0.15 -0.55 8.29 7.94 1nrbA12 TYR 5 HA -0.18 0.21 0.69 -0.75 4.56 4.53 1nrbA12 TYR 5 HB2 -0.01 -0.14 0.21 -0.04 3.06 3.07 1nrbA12 TYR 5 HB3 0.02 0.06 0.05 -0.04 2.98 3.07 1nrbA12 TYR 5 HD2 0.12 0.15 0.03 -0.04 7.15 7.40 1nrbA12 TYR 5 HE2 0.28 0.00 -0.08 -0.04 6.85 7.01 1nrbA12 PRO 6 HA 0.01 0.19 0.40 -0.51 4.44 4.54 1nrbA12 PRO 6 HB2 0.19 -0.03 -0.01 -0.04 2.28 2.39 1nrbA12 PRO 6 HB3 -0.01 0.09 0.05 -0.04 2.02 2.10 1nrbA12 PRO 6 HG2 0.03 -0.01 0.07 -0.04 2.03 2.07 1nrbA12 PRO 6 HG3 -0.12 0.02 0.07 -0.04 2.03 1.97 1nrbA12 PRO 6 HD2 0.06 0.14 0.22 -0.04 3.68 4.05 1nrbA12 PRO 6 HD3 -0.24 0.31 0.50 -0.04 3.65 4.17 1nrbA12 VAL 7 H 0.04 0.58 0.28 -0.55 8.24 8.60 1nrbA12 VAL 7 HA -0.12 0.26 0.58 -0.75 4.13 4.09 1nrbA12 VAL 7 HB -0.07 -0.31 -0.52 -0.04 2.12 1.18 1nrbA12 VAL 7 HG13 0.00 0.02 -0.36 -0.04 0.97 0.59 1nrbA12 VAL 7 HG23 -0.01 0.14 -0.37 -0.04 0.95 0.68 1nrbA12 ASP 8 H -0.32 0.39 0.11 -0.55 8.40 8.03 1nrbA12 ASP 8 HA 0.11 0.17 0.31 -0.75 4.63 4.46 1nrbA12 ASP 8 HB2 0.03 -0.05 0.19 -0.04 2.71 2.84 1nrbA12 ASP 8 HB3 -0.04 0.13 0.14 -0.04 2.70 2.89 1nrbA12 SER 9 H 0.02 0.17 0.14 -0.55 8.46 8.25 1nrbA12 SER 9 HA 0.00 0.19 0.42 -0.75 4.49 4.34 1nrbA12 SER 9 HB2 0.00 0.05 0.15 -0.04 3.95 4.11 1nrbA12 SER 9 HB3 0.01 0.00 0.16 -0.04 3.93 4.06 1nrbA12 GLY 10 H -0.03 -0.05 -0.84 -0.55 8.43 6.96 1nrbA12 GLY 10 HA2 -0.02 0.21 0.67 -0.51 4.01 4.36 1nrbA12 GLY 10 HA3 -0.04 0.00 0.16 -0.51 4.01 3.63 1nrbA12 ASN 11 H -0.04 0.57 -0.47 -0.55 8.53 8.05 1nrbA12 ASN 11 HA -0.04 0.13 0.06 -0.75 4.76 4.16 1nrbA12 ASN 11 HB2 -0.02 0.05 -0.37 -0.04 2.88 2.49 1nrbA12 ASN 11 HB3 -0.03 -0.01 0.21 -0.04 2.79 2.92 1nrbA12 ASN 11 HD21 -0.02 0.08 -0.04 -0.04 7.03 7.01 1nrbA12 ASN 11 HD22 -0.02 -0.24 0.07 -0.04 7.74 7.51 1nrbA12 CYS 12 H -0.11 0.05 -0.35 -0.55 8.50 7.54 1nrbA12 CYS 12 HA -0.11 0.22 0.79 -0.75 4.58 4.72 1nrbA12 CYS 12 HB2 -0.21 -0.14 0.07 -0.04 2.97 2.65 1nrbA12 CYS 12 HB3 -0.17 0.11 -0.04 -0.04 2.97 2.83 1nrbA12 LYS 13 H -0.09 0.20 -0.04 -0.55 8.42 7.93 1nrbA12 LYS 13 HA -0.05 0.26 0.31 -0.75 4.32 4.08 1nrbA12 LYS 13 HB2 0.07 0.08 -0.14 -0.04 1.87 1.84 1nrbA12 LYS 13 HB3 -0.00 -0.04 -0.06 -0.04 1.79 1.64 1nrbA12 LYS 13 HG2 -0.08 0.03 0.00 -0.04 1.46 1.37 1nrbA12 LYS 13 HG3 -0.07 -0.10 0.11 -0.04 1.46 1.35 1nrbA12 LYS 13 HD2 -0.03 -0.08 -0.12 -0.04 1.69 1.42 1nrbA12 LYS 13 HD3 0.00 0.02 -0.20 -0.04 1.68 1.46 1nrbA12 LYS 13 HE2 -0.08 0.21 -0.10 -0.04 2.99 2.97 1nrbA12 LYS 13 HE3 -0.14 -0.01 -0.07 -0.04 2.99 2.72 1nrbA12 TYR 14 H 0.13 0.45 0.28 -0.55 8.29 8.60 1nrbA12 TYR 14 HA 0.07 -0.04 0.48 -0.75 4.56 4.32 1nrbA12 TYR 14 HB2 0.07 0.00 0.21 -0.04 3.06 3.31 1nrbA12 TYR 14 HB3 0.18 -0.02 0.07 -0.04 2.98 3.16 1nrbA12 TYR 14 HD2 0.05 0.11 0.10 -0.04 7.15 7.37 1nrbA12 TYR 14 HE2 0.01 -0.02 -0.14 -0.04 6.85 6.66 1nrbA12 GLU 15 H 0.09 0.08 0.20 -0.55 8.60 8.42 1nrbA12 GLU 15 HA 0.05 0.07 0.41 -0.75 4.29 4.06 1nrbA12 GLU 15 HB2 -0.05 -0.05 0.03 -0.04 2.09 1.98 1nrbA12 GLU 15 HB3 -0.11 -0.04 0.17 -0.04 1.99 1.97 1nrbA12 GLU 15 HG2 -0.02 0.06 0.16 -0.04 2.34 2.50 1nrbA12 GLU 15 HG3 -0.06 -0.02 0.06 -0.04 2.34 2.27 1nrbA12 CYS 16 H -0.10 0.27 0.08 -0.55 8.50 8.20 1nrbA12 CYS 16 HA 0.17 0.05 0.47 -0.75 4.58 4.52 1nrbA12 CYS 16 HB2 0.32 -0.05 -0.07 -0.04 2.97 3.12 1nrbA12 CYS 16 HB3 0.25 0.14 -0.58 -0.04 2.97 2.74 1nrbA12 LEU 17 H 0.13 -0.01 0.13 -0.55 8.37 8.07 1nrbA12 LEU 17 HA 0.42 0.25 0.90 -0.75 4.35 5.17 1nrbA12 LEU 17 HB2 0.11 -0.06 0.03 -0.04 1.64 1.68 1nrbA12 LEU 17 HB3 0.26 0.05 0.05 -0.04 1.64 1.96 1nrbA12 LEU 17 HG -0.14 -0.15 -0.32 -0.04 1.64 0.99 1nrbA12 LEU 17 HD13 -0.10 0.01 -0.05 -0.04 0.93 0.75 1nrbA12 LEU 17 HD23 -0.07 0.03 -0.14 -0.04 0.89 0.68 1nrbA12 LYS 18 H 0.26 -0.05 0.20 -0.55 8.42 8.27 1nrbA12 LYS 18 HA 0.20 0.33 0.90 -0.75 4.32 5.00 1nrbA12 LYS 18 HB2 0.17 -0.21 0.09 -0.04 1.87 1.87 1nrbA12 LYS 18 HB3 0.11 0.04 0.19 -0.04 1.79 2.09 1nrbA12 LYS 18 HG2 0.12 0.20 -0.21 -0.04 1.46 1.53 1nrbA12 LYS 18 HG3 0.15 -0.15 -0.26 -0.04 1.46 1.17 1nrbA12 LYS 18 HD2 0.08 0.03 -0.01 -0.04 1.69 1.75 1nrbA12 LYS 18 HD3 0.09 -0.06 0.03 -0.04 1.68 1.70 1nrbA12 LYS 18 HE2 0.05 0.03 0.01 -0.04 2.99 3.03 1nrbA12 LYS 18 HE3 0.05 0.03 0.00 -0.04 2.99 3.03 1nrbA12 ASP 19 H 0.13 0.25 0.21 -0.55 8.40 8.44 1nrbA12 ASP 19 HA 0.22 -0.03 0.61 -0.75 4.63 4.68 1nrbA12 ASP 19 HB2 0.12 0.06 0.20 -0.04 2.71 3.04 1nrbA12 ASP 19 HB3 0.11 0.05 0.07 -0.04 2.70 2.89 1nrbA12 ASP 20 H 0.12 0.05 -0.07 -0.55 8.40 7.95 1nrbA12 ASP 20 HA 0.07 0.16 0.54 -0.75 4.63 4.65 1nrbA12 ASP 20 HB2 0.09 0.06 0.01 -0.04 2.71 2.82 1nrbA12 ASP 20 HB3 0.06 0.11 0.10 -0.04 2.70 2.93 1nrbA12 TYR 21 H 0.22 0.05 -0.09 -0.55 8.29 7.92 1nrbA12 TYR 21 HA 0.04 0.05 0.32 -0.75 4.56 4.21 1nrbA12 TYR 21 HB2 0.07 0.01 0.12 -0.04 3.06 3.22 1nrbA12 TYR 21 HB3 0.10 -0.08 0.09 -0.04 2.98 3.05 1nrbA12 TYR 21 HD2 0.06 -0.04 -0.05 -0.04 7.15 7.08 1nrbA12 TYR 21 HE2 0.06 0.23 -0.06 -0.04 6.85 7.03 1nrbA12 CYS 22 H 0.19 0.06 -0.82 -0.55 8.50 7.38 1nrbA12 CYS 22 HA -0.08 0.06 0.29 -0.75 4.58 4.10 1nrbA12 CYS 22 HB2 0.20 -0.06 -0.02 -0.04 2.97 3.05 1nrbA12 CYS 22 HB3 0.12 0.35 -0.42 -0.04 2.97 2.98 1nrbA12 ASN 23 H 0.04 0.33 0.06 -0.55 8.53 8.41 1nrbA12 ASN 23 HA -0.01 -0.03 0.50 -0.75 4.76 4.46 1nrbA12 ASN 23 HB2 0.04 0.06 0.27 -0.04 2.88 3.21 1nrbA12 ASN 23 HB3 0.01 -0.12 0.29 -0.04 2.79 2.94 1nrbA12 ASN 23 HD21 -0.00 -0.07 -0.05 -0.04 7.03 6.87 1nrbA12 ASN 23 HD22 -0.00 0.05 -0.02 -0.04 7.74 7.73 1nrbA12 ASP 24 H -0.04 0.38 0.02 -0.55 8.40 8.22 1nrbA12 ASP 24 HA -0.06 0.06 0.36 -0.75 4.63 4.24 1nrbA12 ASP 24 HB2 -0.02 -0.03 0.06 -0.04 2.71 2.68 1nrbA12 ASP 24 HB3 -0.10 -0.07 0.09 -0.04 2.70 2.58 1nrbA12 LEU 25 H -0.30 0.34 -0.08 -0.55 8.37 7.78 1nrbA12 LEU 25 HA -0.27 -0.04 0.34 -0.75 4.35 3.63 1nrbA12 LEU 25 HB2 -0.84 -0.10 0.12 -0.04 1.64 0.78 1nrbA12 LEU 25 HB3 -0.64 0.22 0.13 -0.04 1.64 1.32 1nrbA12 LEU 25 HG -0.43 -0.03 -0.12 -0.04 1.64 1.01 1nrbA12 LEU 25 HD13 -0.42 -0.02 0.01 -0.04 0.93 0.45 1nrbA12 LEU 25 HD23 -0.28 -0.00 -0.10 -0.04 0.89 0.47 1nrbA12 CYS 26 H -0.18 0.37 -0.74 -0.55 8.50 7.40 1nrbA12 CYS 26 HA -0.15 -0.07 0.36 -0.75 4.58 3.97 1nrbA12 CYS 26 HB2 -0.08 0.24 0.25 -0.04 2.97 3.34 1nrbA12 CYS 26 HB3 -0.07 -0.10 -0.31 -0.04 2.97 2.44 1nrbA12 LEU 27 H -0.09 0.62 -0.02 -0.55 8.37 8.34 1nrbA12 LEU 27 HA -0.05 0.37 0.43 -0.75 4.35 4.34 1nrbA12 LEU 27 HB2 -0.04 -0.02 0.11 -0.04 1.64 1.65 1nrbA12 LEU 27 HB3 -0.05 0.04 0.16 -0.04 1.64 1.75 1nrbA12 LEU 27 HG -0.06 0.09 -0.23 -0.04 1.64 1.39 1nrbA12 LEU 27 HD13 -0.03 -0.03 -0.12 -0.04 0.93 0.71 1nrbA12 LEU 27 HD23 -0.04 -0.06 0.01 -0.04 0.89 0.76 1nrbA12 GLU 28 H -0.12 0.40 -0.45 -0.55 8.60 7.89 1nrbA12 GLU 28 HA -0.07 0.03 0.47 -0.75 4.29 3.96 1nrbA12 GLU 28 HB2 -0.12 -0.04 0.07 -0.04 2.09 1.95 1nrbA12 GLU 28 HB3 -0.17 0.12 0.07 -0.04 1.99 1.97 1nrbA12 GLU 28 HG2 -0.08 -0.01 -0.02 -0.04 2.34 2.19 1nrbA12 GLU 28 HG3 -0.06 -0.01 0.07 -0.04 2.34 2.29 1nrbA12 ARG 29 H -0.13 0.39 -0.24 -0.55 8.46 7.93 1nrbA12 ARG 29 HA -0.08 0.04 0.50 -0.75 4.34 4.04 1nrbA12 ARG 29 HB2 -0.15 0.10 0.17 -0.04 1.90 1.97 1nrbA12 ARG 29 HB3 -0.09 -0.05 0.03 -0.04 1.80 1.65 1nrbA12 ARG 29 HG2 -0.05 -0.05 0.01 -0.04 1.67 1.54 1nrbA12 ARG 29 HG3 -0.06 0.00 0.06 -0.04 1.67 1.64 1nrbA12 ARG 29 HD2 -0.33 0.13 -0.02 -0.04 3.22 2.96 1nrbA12 ARG 29 HD3 -0.27 -0.05 -0.07 -0.04 3.22 2.79 1nrbA12 LYS 30 H -0.07 0.26 -0.89 -0.55 8.42 7.17 1nrbA12 LYS 30 HA -0.04 0.02 0.24 -0.75 4.32 3.79 1nrbA12 LYS 30 HB2 -0.03 -0.09 -0.14 -0.04 1.87 1.56 1nrbA12 LYS 30 HB3 -0.04 0.22 0.49 -0.04 1.79 2.41 1nrbA12 LYS 30 HG2 -0.02 -0.03 0.18 -0.04 1.46 1.55 1nrbA12 LYS 30 HG3 -0.02 -0.11 0.07 -0.04 1.46 1.36 1nrbA12 LYS 30 HD2 -0.03 0.21 0.00 -0.04 1.69 1.83 1nrbA12 LYS 30 HD3 -0.02 -0.06 0.12 -0.04 1.68 1.68 1nrbA12 LYS 30 HE2 -0.02 -0.05 0.05 -0.04 2.99 2.93 1nrbA12 LYS 30 HE3 -0.02 -0.06 -0.12 -0.04 2.99 2.74 1nrbA12 ALA 31 H -0.07 0.27 -0.28 -0.55 8.40 7.77 1nrbA12 ALA 31 HA -0.04 0.14 0.25 -0.75 4.34 3.93 1nrbA12 ALA 31 HB3 -0.08 -0.03 -0.26 -0.04 1.41 1.00 1nrbA12 ASP 32 H 0.00 0.32 0.35 -0.55 8.40 8.52 1nrbA12 ASP 32 HA -0.01 0.04 0.43 -0.75 4.63 4.33 1nrbA12 ASP 32 HB2 0.01 0.03 0.26 -0.04 2.71 2.96 1nrbA12 ASP 32 HB3 0.01 -0.05 0.16 -0.04 2.70 2.78 1nrbA12 LYS 33 H 0.04 0.36 0.12 -0.55 8.42 8.38 1nrbA12 LYS 33 HA -0.00 0.18 0.56 -0.75 4.32 4.30 1nrbA12 LYS 33 HB2 0.01 -0.10 0.10 -0.04 1.87 1.84 1nrbA12 LYS 33 HB3 -0.00 0.11 -0.11 -0.04 1.79 1.74 1nrbA12 LYS 33 HG2 -0.04 0.00 -0.11 -0.04 1.46 1.26 1nrbA12 LYS 33 HG3 0.01 -0.01 -0.02 -0.04 1.46 1.40 1nrbA12 LYS 33 HD2 0.05 0.05 -0.69 -0.04 1.69 1.06 1nrbA12 LYS 33 HD3 -0.08 -0.03 -0.16 -0.04 1.68 1.36 1nrbA12 LYS 33 HE2 -0.25 0.02 -0.07 -0.04 2.99 2.65 1nrbA12 LYS 33 HE3 -1.36 -0.02 -0.14 -0.04 2.99 1.43 1nrbA12 GLY 34 H 0.03 0.19 0.14 -0.55 8.43 8.25 1nrbA12 GLY 34 HA2 0.09 -0.02 0.40 -0.51 4.01 3.97 1nrbA12 GLY 34 HA3 -0.05 0.16 0.50 -0.51 4.01 4.11 1nrbA12 TYR 35 H -0.54 0.28 0.23 -0.55 8.29 7.70 1nrbA12 TYR 35 HA 0.15 0.18 1.05 -0.75 4.56 5.18 1nrbA12 TYR 35 HB2 0.17 -0.01 -0.03 -0.04 3.06 3.15 1nrbA12 TYR 35 HB3 0.13 0.02 -0.02 -0.04 2.98 3.07 1nrbA12 TYR 35 HD2 0.16 -0.03 -0.22 -0.04 7.15 7.02 1nrbA12 TYR 35 HE2 -0.06 0.02 -0.06 -0.04 6.85 6.70 1nrbA12 CYS 36 H 0.35 0.07 0.11 -0.55 8.50 8.48 1nrbA12 CYS 36 HA 0.36 0.13 0.63 -0.75 4.58 4.96 1nrbA12 CYS 36 HB2 0.33 0.09 -0.08 -0.04 2.97 3.26 1nrbA12 CYS 36 HB3 0.33 -0.15 -0.31 -0.04 2.97 2.80 1nrbA12 TYR 37 H 0.49 0.50 0.21 -0.55 8.29 8.94 1nrbA12 TYR 37 HA 0.21 0.03 0.69 -0.75 4.56 4.73 1nrbA12 TYR 37 HB2 0.24 -0.03 -0.03 -0.04 3.06 3.20 1nrbA12 TYR 37 HB3 0.32 0.08 0.17 -0.04 2.98 3.50 1nrbA12 TYR 37 HD2 0.10 -0.03 -0.07 -0.04 7.15 7.11 1nrbA12 TYR 37 HE2 0.05 0.02 -0.11 -0.04 6.85 6.77 1nrbA12 TRP 38 H 0.19 0.16 0.02 -0.55 7.97 7.79 1nrbA12 TRP 38 HA -0.08 0.11 0.38 -0.75 4.62 4.28 1nrbA12 TRP 38 HB2 -0.14 0.04 0.18 -0.04 3.23 3.27 1nrbA12 TRP 38 HB3 -0.12 -0.12 0.21 -0.04 3.23 3.16 1nrbA12 TRP 38 HD1 0.02 0.02 -0.31 -0.04 7.22 6.92 1nrbA12 TRP 38 HE1 0.03 0.06 -0.14 -0.04 10.20 10.11 1nrbA12 TRP 38 HE3 -0.04 -0.06 0.03 -0.04 7.59 7.48 1nrbA12 TRP 38 HZ2 -0.00 -0.03 0.12 -0.04 7.44 7.48 1nrbA12 TRP 38 HZ3 -0.02 0.00 0.02 -0.04 7.13 7.09 1nrbA12 TRP 38 HH2 -0.01 -0.01 0.03 -0.04 7.19 7.16 1nrbA12 GLY 39 H 0.11 0.12 0.09 -0.55 8.43 8.21 1nrbA12 GLY 39 HA2 -0.01 0.01 0.29 -0.51 4.01 3.79 1nrbA12 GLY 39 HA3 -0.22 0.06 0.24 -0.51 4.01 3.59 1nrbA12 LYS 40 H -0.00 -0.15 -0.73 -0.55 8.42 6.98 1nrbA12 LYS 40 HA -0.12 -0.06 0.25 -0.75 4.32 3.64 1nrbA12 LYS 40 HB2 -0.00 -0.07 -0.51 -0.04 1.87 1.25 1nrbA12 LYS 40 HB3 -0.02 0.06 0.34 -0.04 1.79 2.12 1nrbA12 LYS 40 HG2 -0.06 -0.05 0.03 -0.04 1.46 1.35 1nrbA12 LYS 40 HG3 -0.01 -0.04 -0.02 -0.04 1.46 1.35 1nrbA12 LYS 40 HD2 -0.02 -0.02 0.03 -0.04 1.69 1.63 1nrbA12 LYS 40 HD3 -0.05 0.07 0.07 -0.04 1.68 1.73 1nrbA12 LYS 40 HE2 -0.09 -0.00 0.00 -0.04 2.99 2.86 1nrbA12 LYS 40 HE3 -0.04 -0.04 0.01 -0.04 2.99 2.88 1nrbA12 VAL 41 H -0.14 -0.00 -0.06 -0.55 8.24 7.49 1nrbA12 VAL 41 HA -0.02 0.14 0.86 -0.75 4.13 4.36 1nrbA12 VAL 41 HB 0.23 0.35 0.22 -0.04 2.12 2.88 1nrbA12 VAL 41 HG13 0.26 -0.02 -0.01 -0.04 0.97 1.16 1nrbA12 VAL 41 HG23 0.13 0.01 -0.45 -0.04 0.95 0.60 1nrbA12 SER 42 H 0.27 0.36 0.24 -0.55 8.46 8.79 1nrbA12 SER 42 HA 0.02 -0.09 0.39 -0.75 4.49 4.06 1nrbA12 SER 42 HB2 0.26 0.13 -0.02 -0.04 3.95 4.28 1nrbA12 SER 42 HB3 0.05 -0.01 0.02 -0.04 3.93 3.95 1nrbA12 CYS 43 H 0.24 0.46 0.10 -0.55 8.50 8.76 1nrbA12 CYS 43 HA 0.29 -0.08 0.60 -0.75 4.58 4.64 1nrbA12 CYS 43 HB2 0.27 0.57 0.09 -0.04 2.97 3.85 1nrbA12 CYS 43 HB3 0.14 -0.03 -0.09 -0.04 2.97 2.96 1nrbA12 TYR 44 H 0.20 0.44 0.24 -0.55 8.29 8.62 1nrbA12 TYR 44 HA -0.37 0.16 0.83 -0.75 4.56 4.43 1nrbA12 TYR 44 HB2 -0.01 -0.00 -0.06 -0.04 3.06 2.94 1nrbA12 TYR 44 HB3 -0.51 -0.14 0.16 -0.04 2.98 2.44 1nrbA12 TYR 44 HD2 -1.58 0.01 -0.10 -0.04 7.15 5.44 1nrbA12 TYR 44 HE2 -0.85 -0.00 -0.00 -0.04 6.85 5.96 1nrbA12 CYS 45 H -0.77 0.46 0.23 -0.55 8.50 7.88 1nrbA12 CYS 45 HA -0.19 0.19 0.99 -0.75 4.58 4.82 1nrbA12 CYS 45 HB2 -0.30 0.11 0.15 -0.04 2.97 2.89 1nrbA12 CYS 45 HB3 -0.18 -0.10 0.09 -0.04 2.97 2.74 1nrbA12 TYR 46 H -0.06 0.29 0.15 -0.55 8.29 8.12 1nrbA12 TYR 46 HA -0.11 0.03 0.73 -0.75 4.56 4.47 1nrbA12 TYR 46 HB2 -0.09 0.15 0.04 -0.04 3.06 3.12 1nrbA12 TYR 46 HB3 -0.05 -0.03 0.07 -0.04 2.98 2.93 1nrbA12 TYR 46 HD2 -0.12 -0.02 -0.19 -0.04 7.15 6.78 1nrbA12 TYR 46 HE2 -0.51 -0.05 -0.05 -0.04 6.85 6.20 1nrbA12 GLY 47 H -0.07 0.37 0.11 -0.55 8.43 8.29 1nrbA12 GLY 47 HA2 -0.00 0.06 0.27 -0.51 4.01 3.82 1nrbA12 GLY 47 HA3 -0.00 -0.10 1.03 -0.51 4.01 4.43 1nrbA12 LEU 48 H -0.10 0.11 0.23 -0.55 8.37 8.07 1nrbA12 LEU 48 HA -0.06 0.20 0.32 -0.75 4.35 4.05 1nrbA12 LEU 48 HB2 -0.10 0.06 -0.02 -0.04 1.64 1.54 1nrbA12 LEU 48 HB3 -0.07 0.06 0.04 -0.04 1.64 1.62 1nrbA12 LEU 48 HG -0.17 -0.21 0.02 -0.04 1.64 1.24 1nrbA12 LEU 48 HD13 -0.18 0.00 -0.13 -0.04 0.93 0.58 1nrbA12 LEU 48 HD23 -0.10 0.01 -0.10 -0.04 0.89 0.66 1nrbA12 PRO 49 HA -0.02 0.08 0.39 -0.51 4.44 4.38 1nrbA12 PRO 49 HB2 -0.02 -0.14 -0.06 -0.04 2.28 2.02 1nrbA12 PRO 49 HB3 -0.02 0.02 0.12 -0.04 2.02 2.11 1nrbA12 PRO 49 HG2 -0.02 -0.02 0.08 -0.04 2.03 2.03 1nrbA12 PRO 49 HG3 -0.02 0.09 0.12 -0.04 2.03 2.18 1nrbA12 PRO 49 HD2 -0.04 0.04 0.21 -0.04 3.68 3.85 1nrbA12 PRO 49 HD3 -0.04 0.41 0.28 -0.04 3.65 4.26 1nrbA12 ASP 50 H -0.01 0.11 0.17 -0.55 8.40 8.12 1nrbA12 ASP 50 HA -0.02 0.18 0.35 -0.75 4.63 4.39 1nrbA12 ASP 50 HB2 -0.01 -0.07 0.21 -0.04 2.71 2.80 1nrbA12 ASP 50 HB3 -0.01 -0.03 0.02 -0.04 2.70 2.64 1nrbA12 ASN 51 H -0.01 0.04 -0.05 -0.55 8.53 7.97 1nrbA12 ASN 51 HA -0.01 0.10 0.33 -0.75 4.76 4.43 1nrbA12 ASN 51 HB2 -0.00 0.01 0.06 -0.04 2.88 2.90 1nrbA12 ASN 51 HB3 -0.01 -0.02 0.06 -0.04 2.79 2.78 1nrbA12 ASN 51 HD21 -0.00 -0.00 -0.01 -0.04 7.03 6.98 1nrbA12 ASN 51 HD22 -0.01 -0.00 -0.02 -0.04 7.74 7.67 1nrbA12 SER 52 H -0.02 0.01 -1.31 -0.55 8.46 6.60 1nrbA12 SER 52 HA -0.01 -0.05 0.26 -0.75 4.49 3.94 1nrbA12 SER 52 HB2 -0.03 -0.16 0.06 -0.04 3.95 3.78 1nrbA12 SER 52 HB3 -0.03 0.13 -0.05 -0.04 3.93 3.94 1nrbA12 PRO 53 HA -0.00 0.02 0.40 -0.51 4.44 4.35 1nrbA12 PRO 53 HB2 -0.00 0.03 -0.01 -0.04 2.28 2.26 1nrbA12 PRO 53 HB3 -0.00 -0.03 0.11 -0.04 2.02 2.05 1nrbA12 PRO 53 HG2 0.01 -0.01 0.05 -0.04 2.03 2.04 1nrbA12 PRO 53 HG3 0.00 -0.01 0.10 -0.04 2.03 2.07 1nrbA12 PRO 53 HD2 0.00 0.00 0.18 -0.04 3.68 3.82 1nrbA12 PRO 53 HD3 -0.00 0.23 0.17 -0.04 3.65 4.01 1nrbA12 THR 54 H 0.00 0.15 0.16 -0.55 8.28 8.04 1nrbA12 THR 54 HA 0.02 0.01 0.96 -0.75 4.39 4.62 1nrbA12 THR 54 HB 0.02 0.09 0.06 -0.04 4.32 4.44 1nrbA12 THR 54 HG23 -0.05 0.05 -0.42 -0.04 1.22 0.77 1nrbA12 LYS 55 H 0.07 0.39 0.13 -0.55 8.42 8.45 1nrbA12 LYS 55 HA -0.01 -0.09 0.30 -0.75 4.32 3.76 1nrbA12 LYS 55 HB2 -0.03 -0.03 0.08 -0.04 1.87 1.85 1nrbA12 LYS 55 HB3 0.03 -0.02 0.16 -0.04 1.79 1.92 1nrbA12 LYS 55 HG2 -0.13 -0.00 -0.03 -0.04 1.46 1.26 1nrbA12 LYS 55 HG3 -0.04 0.10 -0.28 -0.04 1.46 1.21 1nrbA12 LYS 55 HD2 -0.05 0.08 -0.08 -0.04 1.69 1.60 1nrbA12 LYS 55 HD3 -0.03 -0.23 0.03 -0.04 1.68 1.41 1nrbA12 LYS 55 HE2 -0.05 -0.09 -0.03 -0.04 2.99 2.78 1nrbA12 LYS 55 HE3 -0.08 0.03 -0.00 -0.04 2.99 2.89 1nrbA12 THR 56 H -0.01 -0.04 0.14 -0.55 8.28 7.82 1nrbA12 THR 56 HA 0.01 0.24 0.95 -0.75 4.39 4.84 1nrbA12 THR 56 HB -0.01 -0.15 0.22 -0.04 4.32 4.34 1nrbA12 THR 56 HG23 0.00 0.00 -0.02 -0.04 1.22 1.16 1nrbA12 SER 57 H -0.01 0.12 0.08 -0.55 8.46 8.10 1nrbA12 SER 57 HA -0.01 0.24 0.80 -0.75 4.49 4.76 1nrbA12 SER 57 HB2 -0.01 -0.00 0.23 -0.04 3.95 4.13 1nrbA12 SER 57 HB3 -0.00 0.08 0.00 -0.04 3.93 3.96 1nrbA12 GLY 58 H -0.02 0.15 0.03 -0.55 8.43 8.04 1nrbA12 GLY 58 HA2 -0.02 0.24 0.83 -0.51 4.01 4.55 1nrbA12 GLY 58 HA3 -0.02 -0.01 0.32 -0.51 4.01 3.79 1nrbA12 LYS 59 H -0.03 0.17 0.03 -0.55 8.42 8.04 1nrbA12 LYS 59 HA -0.04 0.22 0.88 -0.75 4.32 4.63 1nrbA12 LYS 59 HB2 -0.03 0.04 0.19 -0.04 1.87 2.02 1nrbA12 LYS 59 HB3 -0.03 0.01 -0.03 -0.04 1.79 1.71 1nrbA12 LYS 59 HG2 -0.02 -0.02 -0.02 -0.04 1.46 1.36 1nrbA12 LYS 59 HG3 -0.02 0.00 -0.14 -0.04 1.46 1.26 1nrbA12 LYS 59 HD2 -0.02 -0.01 -0.04 -0.04 1.69 1.58 1nrbA12 LYS 59 HD3 -0.02 0.06 0.01 -0.04 1.68 1.69 1nrbA12 LYS 59 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.92 1nrbA12 LYS 59 HE3 -0.02 0.01 0.01 -0.04 2.99 2.94 1nrbA12 CYS 60 H -0.04 0.08 -0.22 -0.55 8.50 7.77 1nrbA12 CYS 60 HA -0.05 0.17 0.07 -0.75 4.58 4.02 1nrbA12 CYS 60 HB2 -0.07 -0.07 -0.01 -0.04 2.97 2.78 1nrbA12 CYS 60 HB3 -0.05 0.24 -0.05 -0.04 2.97 3.07 1nrbA12 ASN 61 H -0.03 0.22 -0.08 -0.55 8.53 8.09 1nrbA12 ASN 61 HA -0.03 0.16 0.66 -0.75 4.76 4.81 1nrbA12 ASN 61 HB2 -0.02 -0.02 -0.39 -0.04 2.88 2.41 1nrbA12 ASN 61 HB3 -0.02 -0.07 0.10 -0.04 2.79 2.77 1nrbA12 ASN 61 HD21 -0.01 -0.06 -0.04 -0.04 7.03 6.87 1nrbA12 ASN 61 HD22 -0.01 -0.03 -0.03 -0.04 7.74 7.63 1nrbA12 PRO 62 HA -0.02 0.04 0.40 -0.51 4.44 4.35 1nrbA12 PRO 62 HB2 -0.01 0.10 -0.08 -0.04 2.28 2.25 1nrbA12 PRO 62 HB3 -0.02 -0.03 0.03 -0.04 2.02 1.97 1nrbA12 PRO 62 HG2 -0.02 0.06 0.01 -0.04 2.03 2.04 1nrbA12 PRO 62 HG3 -0.03 -0.04 -0.01 -0.04 2.03 1.91 1nrbA12 PRO 62 HD2 -0.02 0.16 0.09 -0.04 3.68 3.86 1nrbA12 PRO 62 HD3 -0.03 0.11 -0.17 -0.04 3.65 3.51 1nrbA12 ALA 63 H -0.01 0.09 0.08 -0.55 8.40 8.02 1nrbA12 ALA 63 HA -0.01 0.12 0.18 -0.75 4.34 3.88 1nrbA12 ALA 63 HB3 -0.01 0.01 0.09 -0.04 1.41 1.46