============================================================================= 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 -0.504 -1.395 5.316 -99.200 -91.000 TYR 14 0.840 -2.391 -0.447 -4.872 -99.200 -91.000 TYR 21 0.840 3.414 -6.362 -5.235 -99.200 -91.000 TYR 35 0.840 7.792 -2.792 6.181 -99.200 -91.000 TYR 37 0.840 2.472 -6.578 9.356 -99.200 -91.000 TRP 38 1.040 2.625 -12.199 3.024 -99.200 -91.000 TRP6 38 1.020 0.597 -12.770 1.881 -99.200 -91.000 TYR 44 0.840 3.457 0.781 6.131 -99.200 -91.000 TYR 46 0.840 8.197 2.339 5.254 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA9 LYS 1 HA -0.03 0.15 0.15 -0.75 4.32 3.84 1nrbA9 LYS 1 HB2 -0.01 -0.10 -0.06 -0.04 1.87 1.66 1nrbA9 LYS 1 HB3 -0.03 -0.09 -0.07 -0.04 1.79 1.56 1nrbA9 LYS 1 HG2 -0.02 0.01 -0.04 -0.04 1.46 1.36 1nrbA9 LYS 1 HG3 -0.01 -0.09 0.02 -0.04 1.46 1.34 1nrbA9 LYS 1 HD2 -0.01 -0.11 0.03 -0.04 1.69 1.56 1nrbA9 LYS 1 HD3 -0.02 0.36 0.08 -0.04 1.68 2.06 1nrbA9 LYS 1 HE2 -0.01 -0.05 0.02 -0.04 2.99 2.91 1nrbA9 LYS 1 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 1nrbA9 LYS 2 H -0.06 0.42 0.09 -0.55 8.42 8.31 1nrbA9 LYS 2 HA -0.04 0.01 0.48 -0.75 4.32 4.01 1nrbA9 LYS 2 HB2 -0.07 -0.02 0.07 -0.04 1.87 1.81 1nrbA9 LYS 2 HB3 -0.04 0.17 -0.10 -0.04 1.79 1.78 1nrbA9 LYS 2 HG2 -0.05 0.05 -0.20 -0.04 1.46 1.22 1nrbA9 LYS 2 HG3 -0.08 0.04 -0.33 -0.04 1.46 1.04 1nrbA9 LYS 2 HD2 -0.17 -0.08 -0.98 -0.04 1.69 0.42 1nrbA9 LYS 2 HD3 -0.09 0.00 -0.22 -0.04 1.68 1.34 1nrbA9 LYS 2 HE2 -0.10 0.04 -0.28 -0.04 2.99 2.61 1nrbA9 LYS 2 HE3 -0.14 -0.17 -0.34 -0.04 2.99 2.29 1nrbA9 ASP 3 H -0.12 0.15 0.20 -0.55 8.40 8.08 1nrbA9 ASP 3 HA -0.56 0.10 0.88 -0.75 4.63 4.30 1nrbA9 ASP 3 HB2 -0.23 -0.02 0.10 -0.04 2.71 2.52 1nrbA9 ASP 3 HB3 -1.46 0.18 0.23 -0.04 2.70 1.62 1nrbA9 GLY 4 H -1.12 0.34 0.30 -0.55 8.43 7.39 1nrbA9 GLY 4 HA2 -0.51 0.05 0.36 -0.51 4.01 3.40 1nrbA9 GLY 4 HA3 -0.33 0.12 0.33 -0.51 4.01 3.61 1nrbA9 TYR 5 H -0.05 0.21 0.08 -0.55 8.29 7.97 1nrbA9 TYR 5 HA -0.13 0.29 0.94 -0.75 4.56 4.90 1nrbA9 TYR 5 HB2 -0.02 -0.00 0.21 -0.04 3.06 3.20 1nrbA9 TYR 5 HB3 -0.04 -0.05 0.03 -0.04 2.98 2.88 1nrbA9 TYR 5 HD2 0.08 0.11 0.02 -0.04 7.15 7.32 1nrbA9 TYR 5 HE2 0.11 0.03 -0.25 -0.04 6.85 6.69 1nrbA9 PRO 6 HA -0.02 0.18 0.34 -0.51 4.44 4.43 1nrbA9 PRO 6 HB2 0.39 -0.02 0.01 -0.04 2.28 2.62 1nrbA9 PRO 6 HB3 0.07 0.10 0.03 -0.04 2.02 2.18 1nrbA9 PRO 6 HG2 0.15 -0.01 0.04 -0.04 2.03 2.18 1nrbA9 PRO 6 HG3 -0.05 0.04 0.01 -0.04 2.03 1.99 1nrbA9 PRO 6 HD2 0.01 0.15 0.24 -0.04 3.68 4.03 1nrbA9 PRO 6 HD3 -0.24 0.30 -0.01 -0.04 3.65 3.66 1nrbA9 VAL 7 H -0.08 0.52 0.38 -0.55 8.24 8.51 1nrbA9 VAL 7 HA -0.49 0.24 0.52 -0.75 4.13 3.65 1nrbA9 VAL 7 HB -0.14 -0.38 -0.13 -0.04 2.12 1.42 1nrbA9 VAL 7 HG13 -0.10 -0.00 -0.33 -0.04 0.97 0.50 1nrbA9 VAL 7 HG23 -0.06 0.06 -0.17 -0.04 0.95 0.74 1nrbA9 ASP 8 H -0.41 0.33 0.21 -0.55 8.40 7.99 1nrbA9 ASP 8 HA 0.15 0.19 0.41 -0.75 4.63 4.62 1nrbA9 ASP 8 HB2 0.07 -0.12 0.23 -0.04 2.71 2.85 1nrbA9 ASP 8 HB3 0.20 0.11 0.15 -0.04 2.70 3.12 1nrbA9 SER 9 H 0.05 0.16 0.16 -0.55 8.46 8.28 1nrbA9 SER 9 HA 0.01 0.18 0.46 -0.75 4.49 4.38 1nrbA9 SER 9 HB2 0.01 0.05 0.05 -0.04 3.95 4.02 1nrbA9 SER 9 HB3 0.02 0.04 0.14 -0.04 3.93 4.09 1nrbA9 GLY 10 H -0.02 -0.14 -0.72 -0.55 8.43 7.01 1nrbA9 GLY 10 HA2 -0.01 0.27 0.83 -0.51 4.01 4.59 1nrbA9 GLY 10 HA3 -0.01 0.07 0.24 -0.51 4.01 3.79 1nrbA9 ASN 11 H -0.05 0.36 -0.35 -0.55 8.53 7.94 1nrbA9 ASN 11 HA -0.07 0.07 0.15 -0.75 4.76 4.16 1nrbA9 ASN 11 HB2 -0.03 0.02 -0.46 -0.04 2.88 2.37 1nrbA9 ASN 11 HB3 -0.04 0.03 0.44 -0.04 2.79 3.18 1nrbA9 ASN 11 HD21 -0.03 0.11 0.04 -0.04 7.03 7.12 1nrbA9 ASN 11 HD22 -0.03 -0.17 0.02 -0.04 7.74 7.53 1nrbA9 CYS 12 H -0.14 -0.03 -0.04 -0.55 8.50 7.74 1nrbA9 CYS 12 HA -0.10 0.21 0.86 -0.75 4.58 4.81 1nrbA9 CYS 12 HB2 -0.07 -0.11 -0.12 -0.04 2.97 2.64 1nrbA9 CYS 12 HB3 -0.09 0.04 -0.07 -0.04 2.97 2.81 1nrbA9 LYS 13 H -0.13 0.17 0.01 -0.55 8.42 7.92 1nrbA9 LYS 13 HA -0.22 0.20 0.23 -0.75 4.32 3.77 1nrbA9 LYS 13 HB2 -0.13 0.00 -0.01 -0.04 1.87 1.69 1nrbA9 LYS 13 HB3 -0.02 0.09 -0.10 -0.04 1.79 1.72 1nrbA9 LYS 13 HG2 -0.04 0.01 -0.07 -0.04 1.46 1.32 1nrbA9 LYS 13 HG3 -0.12 -0.06 0.02 -0.04 1.46 1.26 1nrbA9 LYS 13 HD2 -0.68 0.03 -0.06 -0.04 1.69 0.95 1nrbA9 LYS 13 HD3 -0.24 0.02 -0.02 -0.04 1.68 1.40 1nrbA9 LYS 13 HE2 -0.17 -0.06 -0.03 -0.04 2.99 2.69 1nrbA9 LYS 13 HE3 -0.33 0.02 -0.19 -0.04 2.99 2.44 1nrbA9 TYR 14 H -0.36 0.46 0.28 -0.55 8.29 8.11 1nrbA9 TYR 14 HA 0.04 -0.07 0.45 -0.75 4.56 4.23 1nrbA9 TYR 14 HB2 0.09 0.00 0.18 -0.04 3.06 3.29 1nrbA9 TYR 14 HB3 0.16 -0.05 0.07 -0.04 2.98 3.12 1nrbA9 TYR 14 HD2 0.03 -0.04 0.05 -0.04 7.15 7.15 1nrbA9 TYR 14 HE2 -0.00 -0.05 -0.12 -0.04 6.85 6.64 1nrbA9 GLU 15 H 0.08 0.04 0.20 -0.55 8.60 8.38 1nrbA9 GLU 15 HA -0.13 0.14 0.38 -0.75 4.29 3.92 1nrbA9 GLU 15 HB2 -0.25 -0.07 0.11 -0.04 2.09 1.84 1nrbA9 GLU 15 HB3 -0.08 0.07 0.14 -0.04 1.99 2.09 1nrbA9 GLU 15 HG2 -0.06 0.02 -0.00 -0.04 2.34 2.26 1nrbA9 GLU 15 HG3 -0.21 -0.03 -0.31 -0.04 2.34 1.75 1nrbA9 CYS 16 H -0.54 0.24 0.02 -0.55 8.50 7.66 1nrbA9 CYS 16 HA -0.28 0.04 0.47 -0.75 4.58 4.06 1nrbA9 CYS 16 HB2 0.08 -0.05 -0.15 -0.04 2.97 2.81 1nrbA9 CYS 16 HB3 0.04 0.16 -0.48 -0.04 2.97 2.66 1nrbA9 LEU 17 H -0.20 0.06 0.07 -0.55 8.37 7.75 1nrbA9 LEU 17 HA 0.52 0.23 0.85 -0.75 4.35 5.20 1nrbA9 LEU 17 HB2 0.06 -0.11 0.13 -0.04 1.64 1.69 1nrbA9 LEU 17 HB3 0.19 0.05 0.04 -0.04 1.64 1.88 1nrbA9 LEU 17 HG -0.22 -0.12 -0.19 -0.04 1.64 1.07 1nrbA9 LEU 17 HD13 -0.10 0.01 -0.02 -0.04 0.93 0.78 1nrbA9 LEU 17 HD23 0.19 0.03 -0.08 -0.04 0.89 0.99 1nrbA9 LYS 18 H 0.15 -0.00 0.18 -0.55 8.42 8.19 1nrbA9 LYS 18 HA 0.20 0.34 0.92 -0.75 4.32 5.03 1nrbA9 LYS 18 HB2 0.14 -0.04 0.10 -0.04 1.87 2.03 1nrbA9 LYS 18 HB3 0.12 -0.15 0.17 -0.04 1.79 1.90 1nrbA9 LYS 18 HG2 0.09 0.03 0.06 -0.04 1.46 1.61 1nrbA9 LYS 18 HG3 0.14 0.20 0.04 -0.04 1.46 1.79 1nrbA9 LYS 18 HD2 0.11 0.09 -0.16 -0.04 1.69 1.69 1nrbA9 LYS 18 HD3 0.11 -0.09 -0.06 -0.04 1.68 1.59 1nrbA9 LYS 18 HE2 0.07 -0.02 0.01 -0.04 2.99 3.00 1nrbA9 LYS 18 HE3 0.06 0.05 0.00 -0.04 2.99 3.06 1nrbA9 ASP 19 H 0.14 0.25 0.20 -0.55 8.40 8.44 1nrbA9 ASP 19 HA 0.18 0.01 0.53 -0.75 4.63 4.60 1nrbA9 ASP 19 HB2 0.13 0.05 0.20 -0.04 2.71 3.05 1nrbA9 ASP 19 HB3 0.10 0.02 0.11 -0.04 2.70 2.89 1nrbA9 ASP 20 H 0.11 0.05 -0.14 -0.55 8.40 7.87 1nrbA9 ASP 20 HA 0.06 0.15 0.51 -0.75 4.63 4.59 1nrbA9 ASP 20 HB2 0.07 0.07 -0.01 -0.04 2.71 2.80 1nrbA9 ASP 20 HB3 0.06 0.10 0.11 -0.04 2.70 2.92 1nrbA9 TYR 21 H 0.20 0.04 -0.10 -0.55 8.29 7.87 1nrbA9 TYR 21 HA 0.02 0.05 0.33 -0.75 4.56 4.21 1nrbA9 TYR 21 HB2 0.04 0.02 0.13 -0.04 3.06 3.20 1nrbA9 TYR 21 HB3 0.05 -0.09 0.13 -0.04 2.98 3.03 1nrbA9 TYR 21 HD2 0.01 -0.01 -0.13 -0.04 7.15 6.98 1nrbA9 TYR 21 HE2 0.00 0.22 -0.03 -0.04 6.85 7.00 1nrbA9 CYS 22 H 0.18 0.10 -0.80 -0.55 8.50 7.44 1nrbA9 CYS 22 HA -0.03 0.05 0.30 -0.75 4.58 4.16 1nrbA9 CYS 22 HB2 0.17 -0.09 -0.01 -0.04 2.97 3.01 1nrbA9 CYS 22 HB3 0.10 0.43 -0.37 -0.04 2.97 3.08 1nrbA9 ASN 23 H 0.02 0.36 0.04 -0.55 8.53 8.41 1nrbA9 ASN 23 HA -0.01 -0.03 0.52 -0.75 4.76 4.48 1nrbA9 ASN 23 HB2 0.02 0.04 0.25 -0.04 2.88 3.15 1nrbA9 ASN 23 HB3 0.00 -0.11 0.30 -0.04 2.79 2.94 1nrbA9 ASN 23 HD21 0.01 -0.07 0.05 -0.04 7.03 6.98 1nrbA9 ASN 23 HD22 -0.00 0.04 0.04 -0.04 7.74 7.77 1nrbA9 ASP 24 H -0.05 0.37 0.05 -0.55 8.40 8.22 1nrbA9 ASP 24 HA -0.07 0.04 0.35 -0.75 4.63 4.20 1nrbA9 ASP 24 HB2 -0.05 -0.03 0.09 -0.04 2.71 2.68 1nrbA9 ASP 24 HB3 -0.14 -0.09 0.12 -0.04 2.70 2.56 1nrbA9 LEU 25 H -0.34 0.29 -0.07 -0.55 8.37 7.70 1nrbA9 LEU 25 HA -0.27 -0.05 0.32 -0.75 4.35 3.60 1nrbA9 LEU 25 HB2 -0.94 -0.09 0.12 -0.04 1.64 0.69 1nrbA9 LEU 25 HB3 -0.57 0.15 0.10 -0.04 1.64 1.27 1nrbA9 LEU 25 HG -0.29 -0.02 -0.16 -0.04 1.64 1.13 1nrbA9 LEU 25 HD13 -0.38 -0.03 -0.00 -0.04 0.93 0.49 1nrbA9 LEU 25 HD23 -0.07 0.01 -0.09 -0.04 0.89 0.69 1nrbA9 CYS 26 H -0.16 0.37 -0.68 -0.55 8.50 7.48 1nrbA9 CYS 26 HA -0.10 -0.08 0.32 -0.75 4.58 3.96 1nrbA9 CYS 26 HB2 -0.06 0.26 0.31 -0.04 2.97 3.44 1nrbA9 CYS 26 HB3 -0.05 -0.07 -0.26 -0.04 2.97 2.55 1nrbA9 LEU 27 H -0.08 0.67 0.01 -0.55 8.37 8.42 1nrbA9 LEU 27 HA -0.05 0.24 0.40 -0.75 4.35 4.19 1nrbA9 LEU 27 HB2 -0.06 0.15 0.23 -0.04 1.64 1.91 1nrbA9 LEU 27 HB3 -0.05 -0.10 -0.01 -0.04 1.64 1.44 1nrbA9 LEU 27 HG -0.03 0.18 0.09 -0.04 1.64 1.84 1nrbA9 LEU 27 HD13 -0.04 0.02 -0.06 -0.04 0.93 0.81 1nrbA9 LEU 27 HD23 -0.03 -0.04 0.02 -0.04 0.89 0.81 1nrbA9 GLU 28 H -0.10 0.40 -0.35 -0.55 8.60 8.01 1nrbA9 GLU 28 HA -0.06 0.02 0.47 -0.75 4.29 3.96 1nrbA9 GLU 28 HB2 -0.12 -0.03 0.09 -0.04 2.09 1.99 1nrbA9 GLU 28 HB3 -0.14 0.05 -0.00 -0.04 1.99 1.85 1nrbA9 GLU 28 HG2 -0.07 -0.04 0.03 -0.04 2.34 2.22 1nrbA9 GLU 28 HG3 -0.09 -0.06 0.01 -0.04 2.34 2.16 1nrbA9 ARG 29 H -0.10 0.42 -0.26 -0.55 8.46 7.98 1nrbA9 ARG 29 HA -0.05 0.04 0.50 -0.75 4.34 4.07 1nrbA9 ARG 29 HB2 -0.07 0.03 0.08 -0.04 1.90 1.90 1nrbA9 ARG 29 HB3 -0.03 -0.07 0.11 -0.04 1.80 1.77 1nrbA9 ARG 29 HG2 -0.14 0.38 0.04 -0.04 1.67 1.91 1nrbA9 ARG 29 HG3 -0.04 -0.09 -0.07 -0.04 1.67 1.44 1nrbA9 ARG 29 HD2 0.06 -0.04 -0.06 -0.04 3.22 3.13 1nrbA9 ARG 29 HD3 -0.02 0.04 -0.03 -0.04 3.22 3.17 1nrbA9 LYS 30 H -0.05 0.32 -0.84 -0.55 8.42 7.29 1nrbA9 LYS 30 HA -0.03 -0.00 0.25 -0.75 4.32 3.78 1nrbA9 LYS 30 HB2 -0.03 -0.07 -0.32 -0.04 1.87 1.40 1nrbA9 LYS 30 HB3 -0.04 0.11 0.37 -0.04 1.79 2.19 1nrbA9 LYS 30 HG2 -0.03 -0.04 0.11 -0.04 1.46 1.47 1nrbA9 LYS 30 HG3 -0.02 -0.10 0.06 -0.04 1.46 1.36 1nrbA9 LYS 30 HD2 -0.03 0.15 0.18 -0.04 1.69 1.95 1nrbA9 LYS 30 HD3 -0.02 -0.04 0.21 -0.04 1.68 1.79 1nrbA9 LYS 30 HE2 -0.02 -0.09 0.05 -0.04 2.99 2.88 1nrbA9 LYS 30 HE3 -0.02 -0.01 0.03 -0.04 2.99 2.95 1nrbA9 ALA 31 H -0.05 0.44 -0.29 -0.55 8.40 7.95 1nrbA9 ALA 31 HA -0.03 0.09 0.61 -0.75 4.34 4.25 1nrbA9 ALA 31 HB3 -0.06 -0.02 -0.29 -0.04 1.41 0.99 1nrbA9 ASP 32 H 0.00 0.33 0.41 -0.55 8.40 8.60 1nrbA9 ASP 32 HA -0.01 0.04 0.43 -0.75 4.63 4.34 1nrbA9 ASP 32 HB2 0.00 0.02 0.21 -0.04 2.71 2.90 1nrbA9 ASP 32 HB3 0.00 -0.04 0.08 -0.04 2.70 2.70 1nrbA9 LYS 33 H 0.04 0.37 0.11 -0.55 8.42 8.38 1nrbA9 LYS 33 HA -0.00 0.15 0.52 -0.75 4.32 4.23 1nrbA9 LYS 33 HB2 -0.01 -0.08 0.12 -0.04 1.87 1.86 1nrbA9 LYS 33 HB3 -0.01 0.11 -0.23 -0.04 1.79 1.61 1nrbA9 LYS 33 HG2 -0.09 0.00 -0.31 -0.04 1.46 1.02 1nrbA9 LYS 33 HG3 -0.09 -0.03 -0.13 -0.04 1.46 1.17 1nrbA9 LYS 33 HD2 -0.01 -0.09 -0.30 -0.04 1.69 1.24 1nrbA9 LYS 33 HD3 -0.04 0.00 -0.05 -0.04 1.68 1.55 1nrbA9 LYS 33 HE2 -0.08 -0.01 -0.07 -0.04 2.99 2.79 1nrbA9 LYS 33 HE3 -0.04 0.00 -0.09 -0.04 2.99 2.83 1nrbA9 GLY 34 H 0.03 0.20 0.15 -0.55 8.43 8.26 1nrbA9 GLY 34 HA2 0.20 -0.00 0.50 -0.51 4.01 4.19 1nrbA9 GLY 34 HA3 0.02 0.20 0.52 -0.51 4.01 4.24 1nrbA9 TYR 35 H -0.43 0.30 0.25 -0.55 8.29 7.86 1nrbA9 TYR 35 HA 0.12 0.15 1.02 -0.75 4.56 5.10 1nrbA9 TYR 35 HB2 0.14 -0.02 0.03 -0.04 3.06 3.16 1nrbA9 TYR 35 HB3 0.10 0.01 -0.03 -0.04 2.98 3.02 1nrbA9 TYR 35 HD2 0.14 -0.02 -0.40 -0.04 7.15 6.82 1nrbA9 TYR 35 HE2 0.06 0.02 -0.09 -0.04 6.85 6.80 1nrbA9 CYS 36 H 0.31 0.06 0.05 -0.55 8.50 8.37 1nrbA9 CYS 36 HA 0.20 0.12 0.59 -0.75 4.58 4.74 1nrbA9 CYS 36 HB2 0.15 0.04 -0.29 -0.04 2.97 2.82 1nrbA9 CYS 36 HB3 0.19 -0.11 -0.22 -0.04 2.97 2.79 1nrbA9 TYR 37 H 0.34 0.52 0.16 -0.55 8.29 8.76 1nrbA9 TYR 37 HA 0.17 0.05 0.75 -0.75 4.56 4.78 1nrbA9 TYR 37 HB2 0.35 -0.03 -0.06 -0.04 3.06 3.28 1nrbA9 TYR 37 HB3 0.31 0.11 0.17 -0.04 2.98 3.53 1nrbA9 TYR 37 HD2 0.08 -0.01 -0.09 -0.04 7.15 7.08 1nrbA9 TYR 37 HE2 0.04 0.03 -0.11 -0.04 6.85 6.77 1nrbA9 TRP 38 H 0.06 0.18 -0.05 -0.55 7.97 7.62 1nrbA9 TRP 38 HA -0.01 0.09 0.34 -0.75 4.62 4.28 1nrbA9 TRP 38 HB2 -0.12 0.05 0.17 -0.04 3.23 3.29 1nrbA9 TRP 38 HB3 -0.09 -0.13 0.20 -0.04 3.23 3.17 1nrbA9 TRP 38 HD1 -0.01 0.00 -0.03 -0.04 7.22 7.15 1nrbA9 TRP 38 HE1 0.01 0.19 0.15 -0.04 10.20 10.50 1nrbA9 TRP 38 HE3 -0.02 -0.16 -0.01 -0.04 7.59 7.36 1nrbA9 TRP 38 HZ2 -0.03 -0.10 0.06 -0.04 7.44 7.33 1nrbA9 TRP 38 HZ3 -0.01 0.01 -0.01 -0.04 7.13 7.07 1nrbA9 TRP 38 HH2 -0.02 -0.03 -0.02 -0.04 7.19 7.08 1nrbA9 GLY 39 H 0.13 0.11 0.08 -0.55 8.43 8.21 1nrbA9 GLY 39 HA2 0.02 0.00 0.29 -0.51 4.01 3.82 1nrbA9 GLY 39 HA3 -0.07 0.08 0.25 -0.51 4.01 3.76 1nrbA9 LYS 40 H 0.31 -0.12 -0.54 -0.55 8.42 7.52 1nrbA9 LYS 40 HA 0.23 -0.06 0.24 -0.75 4.32 3.98 1nrbA9 LYS 40 HB2 0.09 -0.11 -0.41 -0.04 1.87 1.39 1nrbA9 LYS 40 HB3 0.07 0.10 0.31 -0.04 1.79 2.23 1nrbA9 LYS 40 HG2 0.06 0.02 0.06 -0.04 1.46 1.56 1nrbA9 LYS 40 HG3 0.13 -0.03 0.05 -0.04 1.46 1.56 1nrbA9 LYS 40 HD2 0.05 0.02 -0.03 -0.04 1.69 1.69 1nrbA9 LYS 40 HD3 0.05 -0.01 -0.00 -0.04 1.68 1.68 1nrbA9 LYS 40 HE2 0.10 -0.05 -0.03 -0.04 2.99 2.97 1nrbA9 LYS 40 HE3 0.03 -0.01 -0.05 -0.04 2.99 2.92 1nrbA9 VAL 41 H 0.08 -0.05 -0.16 -0.55 8.24 7.56 1nrbA9 VAL 41 HA -0.04 0.12 0.84 -0.75 4.13 4.29 1nrbA9 VAL 41 HB 0.29 0.46 0.27 -0.04 2.12 3.10 1nrbA9 VAL 41 HG13 -0.18 -0.02 -0.00 -0.04 0.97 0.73 1nrbA9 VAL 41 HG23 0.24 0.01 -0.37 -0.04 0.95 0.78 1nrbA9 SER 42 H 0.09 0.43 0.23 -0.55 8.46 8.66 1nrbA9 SER 42 HA -0.20 -0.13 0.33 -0.75 4.49 3.74 1nrbA9 SER 42 HB2 -0.16 -0.09 -0.47 -0.04 3.95 3.19 1nrbA9 SER 42 HB3 0.11 0.13 -0.07 -0.04 3.93 4.06 1nrbA9 CYS 43 H 0.14 0.66 0.06 -0.55 8.50 8.82 1nrbA9 CYS 43 HA 0.19 -0.12 0.51 -0.75 4.58 4.40 1nrbA9 CYS 43 HB2 0.27 0.44 0.06 -0.04 2.97 3.70 1nrbA9 CYS 43 HB3 0.15 -0.00 -0.14 -0.04 2.97 2.94 1nrbA9 TYR 44 H 0.12 0.39 0.23 -0.55 8.29 8.48 1nrbA9 TYR 44 HA -0.47 0.28 0.98 -0.75 4.56 4.59 1nrbA9 TYR 44 HB2 -0.15 -0.01 -0.06 -0.04 3.06 2.79 1nrbA9 TYR 44 HB3 -0.74 -0.18 0.17 -0.04 2.98 2.18 1nrbA9 TYR 44 HD2 -1.66 -0.02 -0.11 -0.04 7.15 5.31 1nrbA9 TYR 44 HE2 -0.78 -0.03 -0.09 -0.04 6.85 5.91 1nrbA9 CYS 45 H -0.81 0.51 0.34 -0.55 8.50 7.98 1nrbA9 CYS 45 HA -0.11 0.18 0.99 -0.75 4.58 4.88 1nrbA9 CYS 45 HB2 -0.29 0.04 0.06 -0.04 2.97 2.75 1nrbA9 CYS 45 HB3 -0.16 -0.05 -0.01 -0.04 2.97 2.71 1nrbA9 TYR 46 H 0.01 0.35 0.19 -0.55 8.29 8.29 1nrbA9 TYR 46 HA -0.16 0.06 0.77 -0.75 4.56 4.48 1nrbA9 TYR 46 HB2 -0.07 0.06 0.19 -0.04 3.06 3.19 1nrbA9 TYR 46 HB3 -0.05 -0.02 0.02 -0.04 2.98 2.89 1nrbA9 TYR 46 HD2 -0.09 0.07 -0.09 -0.04 7.15 7.00 1nrbA9 TYR 46 HE2 -0.30 -0.06 -0.07 -0.04 6.85 6.38 1nrbA9 GLY 47 H -0.08 0.32 0.02 -0.55 8.43 8.15 1nrbA9 GLY 47 HA2 -0.01 0.03 0.33 -0.51 4.01 3.84 1nrbA9 GLY 47 HA3 -0.01 -0.08 1.09 -0.51 4.01 4.49 1nrbA9 LEU 48 H -0.12 0.01 0.12 -0.55 8.37 7.83 1nrbA9 LEU 48 HA -0.06 0.27 0.32 -0.75 4.35 4.12 1nrbA9 LEU 48 HB2 -0.14 0.08 -0.03 -0.04 1.64 1.51 1nrbA9 LEU 48 HB3 -0.08 0.05 0.02 -0.04 1.64 1.58 1nrbA9 LEU 48 HG -0.19 -0.21 -0.10 -0.04 1.64 1.10 1nrbA9 LEU 48 HD13 -0.23 -0.01 -0.14 -0.04 0.93 0.50 1nrbA9 LEU 48 HD23 -0.08 0.01 -0.16 -0.04 0.89 0.62 1nrbA9 PRO 49 HA -0.03 0.10 0.42 -0.51 4.44 4.42 1nrbA9 PRO 49 HB2 -0.02 -0.15 -0.05 -0.04 2.28 2.01 1nrbA9 PRO 49 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1nrbA9 PRO 49 HG2 -0.02 -0.01 0.07 -0.04 2.03 2.02 1nrbA9 PRO 49 HG3 -0.02 0.07 0.09 -0.04 2.03 2.13 1nrbA9 PRO 49 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1nrbA9 PRO 49 HD3 -0.04 0.36 0.28 -0.04 3.65 4.21 1nrbA9 ASP 50 H -0.02 0.15 0.16 -0.55 8.40 8.14 1nrbA9 ASP 50 HA -0.03 0.15 0.29 -0.75 4.63 4.28 1nrbA9 ASP 50 HB2 -0.02 -0.07 0.19 -0.04 2.71 2.77 1nrbA9 ASP 50 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1nrbA9 ASN 51 H -0.02 0.03 -0.11 -0.55 8.53 7.89 1nrbA9 ASN 51 HA -0.02 0.10 0.35 -0.75 4.76 4.44 1nrbA9 ASN 51 HB2 -0.01 0.01 0.05 -0.04 2.88 2.89 1nrbA9 ASN 51 HB3 -0.01 -0.03 0.05 -0.04 2.79 2.76 1nrbA9 ASN 51 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.95 1nrbA9 ASN 51 HD22 -0.01 0.00 -0.03 -0.04 7.74 7.66 1nrbA9 SER 52 H -0.03 0.07 -1.16 -0.55 8.46 6.80 1nrbA9 SER 52 HA -0.02 -0.03 0.25 -0.75 4.49 3.94 1nrbA9 SER 52 HB2 -0.04 -0.10 0.07 -0.04 3.95 3.84 1nrbA9 SER 52 HB3 -0.05 0.22 -0.05 -0.04 3.93 4.00 1nrbA9 PRO 53 HA -0.02 0.05 0.42 -0.51 4.44 4.39 1nrbA9 PRO 53 HB2 -0.02 -0.01 0.08 -0.04 2.28 2.30 1nrbA9 PRO 53 HB3 -0.01 -0.00 0.10 -0.04 2.02 2.06 1nrbA9 PRO 53 HG2 -0.00 0.01 0.11 -0.04 2.03 2.11 1nrbA9 PRO 53 HG3 -0.01 -0.00 0.09 -0.04 2.03 2.07 1nrbA9 PRO 53 HD2 -0.01 0.03 0.17 -0.04 3.68 3.83 1nrbA9 PRO 53 HD3 -0.01 0.18 0.13 -0.04 3.65 3.91 1nrbA9 THR 54 H -0.02 0.21 0.21 -0.55 8.28 8.13 1nrbA9 THR 54 HA -0.03 0.02 1.01 -0.75 4.39 4.64 1nrbA9 THR 54 HB 0.00 -0.06 0.00 -0.04 4.32 4.22 1nrbA9 THR 54 HG23 -0.07 0.02 -0.57 -0.04 1.22 0.56 1nrbA9 LYS 55 H 0.01 0.41 0.15 -0.55 8.42 8.44 1nrbA9 LYS 55 HA -0.03 -0.06 0.29 -0.75 4.32 3.76 1nrbA9 LYS 55 HB2 -0.06 -0.07 0.04 -0.04 1.87 1.74 1nrbA9 LYS 55 HB3 0.02 -0.00 0.13 -0.04 1.79 1.89 1nrbA9 LYS 55 HG2 -0.09 -0.01 -0.09 -0.04 1.46 1.24 1nrbA9 LYS 55 HG3 -0.02 0.11 -0.51 -0.04 1.46 0.99 1nrbA9 LYS 55 HD2 -0.04 -0.10 -0.07 -0.04 1.69 1.44 1nrbA9 LYS 55 HD3 -0.03 -0.11 0.02 -0.04 1.68 1.51 1nrbA9 LYS 55 HE2 -0.07 -0.12 -0.04 -0.04 2.99 2.71 1nrbA9 LYS 55 HE3 -0.07 -0.03 -0.01 -0.04 2.99 2.84 1nrbA9 THR 56 H -0.02 0.02 0.17 -0.55 8.28 7.91 1nrbA9 THR 56 HA 0.00 0.15 0.58 -0.75 4.39 4.38 1nrbA9 THR 56 HB -0.01 -0.13 0.22 -0.04 4.32 4.36 1nrbA9 THR 56 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.11 1nrbA9 SER 57 H -0.01 0.07 0.05 -0.55 8.46 8.02 1nrbA9 SER 57 HA -0.01 0.13 0.42 -0.75 4.49 4.28 1nrbA9 SER 57 HB2 -0.00 -0.03 0.18 -0.04 3.95 4.06 1nrbA9 SER 57 HB3 0.00 0.19 -0.05 -0.04 3.93 4.03 1nrbA9 GLY 58 H -0.02 0.22 0.12 -0.55 8.43 8.20 1nrbA9 GLY 58 HA2 -0.01 0.12 0.66 -0.51 4.01 4.27 1nrbA9 GLY 58 HA3 -0.01 0.04 0.33 -0.51 4.01 3.85 1nrbA9 LYS 59 H -0.01 0.07 0.14 -0.55 8.42 8.07 1nrbA9 LYS 59 HA -0.02 0.07 0.48 -0.75 4.32 4.10 1nrbA9 LYS 59 HB2 -0.01 0.03 0.14 -0.04 1.87 1.98 1nrbA9 LYS 59 HB3 -0.01 -0.02 0.13 -0.04 1.79 1.85 1nrbA9 LYS 59 HG2 -0.01 -0.05 -0.03 -0.04 1.46 1.33 1nrbA9 LYS 59 HG3 -0.01 0.07 -0.14 -0.04 1.46 1.35 1nrbA9 LYS 59 HD2 -0.01 0.00 0.05 -0.04 1.69 1.69 1nrbA9 LYS 59 HD3 -0.01 -0.03 0.07 -0.04 1.68 1.67 1nrbA9 LYS 59 HE2 -0.01 0.03 -0.04 -0.04 2.99 2.93 1nrbA9 LYS 59 HE3 -0.00 -0.01 0.00 -0.04 2.99 2.94 1nrbA9 CYS 60 H -0.02 0.05 0.20 -0.55 8.50 8.18 1nrbA9 CYS 60 HA -0.03 0.27 0.80 -0.75 4.58 4.86 1nrbA9 CYS 60 HB2 -0.05 0.04 0.17 -0.04 2.97 3.09 1nrbA9 CYS 60 HB3 -0.03 -0.10 0.10 -0.04 2.97 2.90 1nrbA9 ASN 61 H -0.02 0.41 0.08 -0.55 8.53 8.45 1nrbA9 ASN 61 HA -0.01 0.14 0.89 -0.75 4.76 5.02 1nrbA9 ASN 61 HB2 -0.01 -0.01 -0.11 -0.04 2.88 2.71 1nrbA9 ASN 61 HB3 -0.01 0.09 0.13 -0.04 2.79 2.96 1nrbA9 ASN 61 HD21 -0.01 0.01 -0.05 -0.04 7.03 6.94 1nrbA9 ASN 61 HD22 -0.00 -0.06 -0.07 -0.04 7.74 7.57 1nrbA9 PRO 62 HA -0.00 0.04 0.31 -0.51 4.44 4.27 1nrbA9 PRO 62 HB2 0.00 -0.07 0.11 -0.04 2.28 2.28 1nrbA9 PRO 62 HB3 0.00 0.03 0.05 -0.04 2.02 2.07 1nrbA9 PRO 62 HG2 0.00 -0.00 0.08 -0.04 2.03 2.07 1nrbA9 PRO 62 HG3 -0.00 0.06 0.04 -0.04 2.03 2.08 1nrbA9 PRO 62 HD2 -0.00 0.11 0.18 -0.04 3.68 3.92 1nrbA9 PRO 62 HD3 -0.01 0.24 -0.10 -0.04 3.65 3.74 1nrbA9 ALA 63 H 0.00 0.07 -0.05 -0.55 8.40 7.87 1nrbA9 ALA 63 HA 0.00 0.27 0.65 -0.75 4.34 4.51 1nrbA9 ALA 63 HB3 0.00 0.00 0.02 -0.04 1.41 1.39