============================================================================= 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 -0.769 -1.755 6.008 -99.200 -91.000 TYR 14 0.840 -2.304 -0.943 -4.445 -99.200 -91.000 TYR 21 0.840 3.689 -6.604 -6.031 -99.200 -91.000 TYR 35 0.840 8.117 -2.880 6.299 -99.200 -91.000 TYR 37 0.840 2.623 -5.432 9.761 -99.200 -91.000 TRP 38 1.040 4.595 -12.273 4.768 -99.200 -91.000 TRP6 38 1.020 3.574 -14.414 4.435 -99.200 -91.000 TYR 44 0.840 3.539 0.262 6.494 -99.200 -91.000 TYR 46 0.840 7.842 2.372 6.266 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA7 LYS 1 HA -0.02 0.12 0.04 -0.75 4.32 3.70 1nrbA7 LYS 1 HB2 -0.00 -0.14 -0.04 -0.04 1.87 1.65 1nrbA7 LYS 1 HB3 -0.01 -0.23 -0.13 -0.04 1.79 1.37 1nrbA7 LYS 1 HG2 -0.01 0.24 0.02 -0.04 1.46 1.66 1nrbA7 LYS 1 HG3 -0.01 -0.13 -0.01 -0.04 1.46 1.26 1nrbA7 LYS 1 HD2 -0.00 -0.07 0.04 -0.04 1.69 1.61 1nrbA7 LYS 1 HD3 -0.00 -0.06 0.02 -0.04 1.68 1.60 1nrbA7 LYS 1 HE2 -0.00 0.04 0.02 -0.04 2.99 3.00 1nrbA7 LYS 1 HE3 -0.00 -0.06 0.03 -0.04 2.99 2.91 1nrbA7 LYS 2 H -0.04 0.36 -0.05 -0.55 8.42 8.13 1nrbA7 LYS 2 HA -0.01 0.02 0.45 -0.75 4.32 4.03 1nrbA7 LYS 2 HB2 -0.03 -0.08 0.13 -0.04 1.87 1.84 1nrbA7 LYS 2 HB3 -0.03 0.18 -0.35 -0.04 1.79 1.55 1nrbA7 LYS 2 HG2 -0.11 0.03 -0.52 -0.04 1.46 0.82 1nrbA7 LYS 2 HG3 -0.06 -0.01 -0.14 -0.04 1.46 1.22 1nrbA7 LYS 2 HD2 -0.04 0.03 -0.26 -0.04 1.69 1.37 1nrbA7 LYS 2 HD3 -0.06 -0.07 -0.29 -0.04 1.68 1.22 1nrbA7 LYS 2 HE2 -0.07 0.12 -0.24 -0.04 2.99 2.76 1nrbA7 LYS 2 HE3 -0.11 -0.15 -0.28 -0.04 2.99 2.42 1nrbA7 ASP 3 H -0.04 0.15 0.17 -0.55 8.40 8.13 1nrbA7 ASP 3 HA -0.42 0.03 0.69 -0.75 4.63 4.18 1nrbA7 ASP 3 HB2 -0.08 0.01 0.01 -0.04 2.71 2.61 1nrbA7 ASP 3 HB3 -0.91 0.16 0.27 -0.04 2.70 2.17 1nrbA7 GLY 4 H -1.37 0.38 0.28 -0.55 8.43 7.18 1nrbA7 GLY 4 HA2 -0.62 0.02 0.29 -0.51 4.01 3.18 1nrbA7 GLY 4 HA3 -0.38 0.20 0.56 -0.51 4.01 3.89 1nrbA7 TYR 5 H -0.15 0.18 0.10 -0.55 8.29 7.87 1nrbA7 TYR 5 HA -0.26 0.21 0.80 -0.75 4.56 4.55 1nrbA7 TYR 5 HB2 -0.11 -0.08 0.22 -0.04 3.06 3.04 1nrbA7 TYR 5 HB3 -0.12 0.01 -0.00 -0.04 2.98 2.83 1nrbA7 TYR 5 HD2 0.00 0.08 0.03 -0.04 7.15 7.21 1nrbA7 TYR 5 HE2 0.15 0.04 -0.03 -0.04 6.85 6.97 1nrbA7 PRO 6 HA -0.11 0.16 0.30 -0.51 4.44 4.29 1nrbA7 PRO 6 HB2 0.22 -0.02 0.06 -0.04 2.28 2.50 1nrbA7 PRO 6 HB3 0.03 0.08 0.03 -0.04 2.02 2.11 1nrbA7 PRO 6 HG2 0.07 -0.01 0.01 -0.04 2.03 2.06 1nrbA7 PRO 6 HG3 -0.10 0.02 0.02 -0.04 2.03 1.93 1nrbA7 PRO 6 HD2 -0.08 0.08 0.13 -0.04 3.68 3.77 1nrbA7 PRO 6 HD3 -0.34 0.38 0.25 -0.04 3.65 3.90 1nrbA7 VAL 7 H -0.15 0.56 0.39 -0.55 8.24 8.49 1nrbA7 VAL 7 HA -0.51 0.30 0.43 -0.75 4.13 3.60 1nrbA7 VAL 7 HB -0.15 -0.37 -0.21 -0.04 2.12 1.35 1nrbA7 VAL 7 HG13 -0.12 0.05 -0.28 -0.04 0.97 0.58 1nrbA7 VAL 7 HG23 -0.08 -0.00 -0.31 -0.04 0.95 0.51 1nrbA7 ASP 8 H -0.33 0.29 0.21 -0.55 8.40 8.02 1nrbA7 ASP 8 HA 0.15 0.18 0.38 -0.75 4.63 4.58 1nrbA7 ASP 8 HB2 0.10 -0.12 0.22 -0.04 2.71 2.86 1nrbA7 ASP 8 HB3 0.32 0.11 0.16 -0.04 2.70 3.25 1nrbA7 SER 9 H 0.05 0.16 0.15 -0.55 8.46 8.27 1nrbA7 SER 9 HA 0.00 0.18 0.44 -0.75 4.49 4.36 1nrbA7 SER 9 HB2 0.01 0.05 0.14 -0.04 3.95 4.10 1nrbA7 SER 9 HB3 0.02 -0.00 0.14 -0.04 3.93 4.05 1nrbA7 GLY 10 H -0.00 -0.11 -0.68 -0.55 8.43 7.09 1nrbA7 GLY 10 HA2 -0.01 0.26 0.72 -0.51 4.01 4.46 1nrbA7 GLY 10 HA3 -0.01 0.01 0.15 -0.51 4.01 3.65 1nrbA7 ASN 11 H -0.04 0.37 -0.49 -0.55 8.53 7.82 1nrbA7 ASN 11 HA -0.07 0.07 0.07 -0.75 4.76 4.07 1nrbA7 ASN 11 HB2 -0.03 0.07 -0.67 -0.04 2.88 2.21 1nrbA7 ASN 11 HB3 -0.04 -0.03 0.21 -0.04 2.79 2.88 1nrbA7 ASN 11 HD21 -0.03 0.05 -0.18 -0.04 7.03 6.83 1nrbA7 ASN 11 HD22 -0.03 -0.05 -0.10 -0.04 7.74 7.52 1nrbA7 CYS 12 H -0.14 -0.04 -0.06 -0.55 8.50 7.71 1nrbA7 CYS 12 HA -0.11 0.24 0.88 -0.75 4.58 4.84 1nrbA7 CYS 12 HB2 -0.06 -0.14 -0.08 -0.04 2.97 2.65 1nrbA7 CYS 12 HB3 -0.07 0.02 -0.08 -0.04 2.97 2.79 1nrbA7 LYS 13 H -0.15 0.19 0.00 -0.55 8.42 7.91 1nrbA7 LYS 13 HA -0.34 0.27 0.18 -0.75 4.32 3.68 1nrbA7 LYS 13 HB2 -0.01 0.04 -0.08 -0.04 1.87 1.78 1nrbA7 LYS 13 HB3 -0.10 -0.04 -0.03 -0.04 1.79 1.59 1nrbA7 LYS 13 HG2 -0.14 -0.07 0.12 -0.04 1.46 1.32 1nrbA7 LYS 13 HG3 -0.11 0.05 0.00 -0.04 1.46 1.36 1nrbA7 LYS 13 HD2 -0.30 0.03 -0.17 -0.04 1.69 1.20 1nrbA7 LYS 13 HD3 -0.52 -0.02 -0.03 -0.04 1.68 1.06 1nrbA7 LYS 13 HE2 -0.17 0.03 0.03 -0.04 2.99 2.84 1nrbA7 LYS 13 HE3 -0.29 0.01 0.02 -0.04 2.99 2.70 1nrbA7 TYR 14 H -0.89 0.45 0.32 -0.55 8.29 7.62 1nrbA7 TYR 14 HA -0.03 -0.05 0.37 -0.75 4.56 4.10 1nrbA7 TYR 14 HB2 -0.13 -0.07 0.07 -0.04 3.06 2.90 1nrbA7 TYR 14 HB3 -0.10 0.00 0.07 -0.04 2.98 2.91 1nrbA7 TYR 14 HD2 -0.05 -0.06 0.06 -0.04 7.15 7.06 1nrbA7 TYR 14 HE2 -0.03 -0.07 -0.04 -0.04 6.85 6.67 1nrbA7 GLU 15 H 0.09 0.05 0.22 -0.55 8.60 8.41 1nrbA7 GLU 15 HA -0.02 0.08 0.76 -0.75 4.29 4.36 1nrbA7 GLU 15 HB2 0.02 -0.07 0.14 -0.04 2.09 2.14 1nrbA7 GLU 15 HB3 -0.04 -0.03 0.01 -0.04 1.99 1.89 1nrbA7 GLU 15 HG2 -0.05 0.19 0.14 -0.04 2.34 2.58 1nrbA7 GLU 15 HG3 -0.03 -0.05 0.06 -0.04 2.34 2.29 1nrbA7 CYS 16 H -0.08 0.30 0.11 -0.55 8.50 8.28 1nrbA7 CYS 16 HA 0.17 0.09 0.45 -0.75 4.58 4.55 1nrbA7 CYS 16 HB2 0.07 0.00 0.01 -0.04 2.97 3.00 1nrbA7 CYS 16 HB3 -0.11 0.05 -0.56 -0.04 2.97 2.30 1nrbA7 LEU 17 H 0.17 -0.01 0.15 -0.55 8.37 8.14 1nrbA7 LEU 17 HA -0.10 0.26 0.90 -0.75 4.35 4.65 1nrbA7 LEU 17 HB2 0.15 -0.05 0.06 -0.04 1.64 1.76 1nrbA7 LEU 17 HB3 0.24 0.04 0.04 -0.04 1.64 1.93 1nrbA7 LEU 17 HG -0.05 0.02 -0.70 -0.04 1.64 0.88 1nrbA7 LEU 17 HD13 0.07 0.00 -0.03 -0.04 0.93 0.93 1nrbA7 LEU 17 HD23 0.01 0.02 -0.06 -0.04 0.89 0.83 1nrbA7 LYS 18 H 0.20 -0.03 0.21 -0.55 8.42 8.25 1nrbA7 LYS 18 HA 0.24 0.28 0.92 -0.75 4.32 5.00 1nrbA7 LYS 18 HB2 0.14 0.06 0.15 -0.04 1.87 2.18 1nrbA7 LYS 18 HB3 0.15 -0.19 0.07 -0.04 1.79 1.77 1nrbA7 LYS 18 HG2 0.09 0.07 0.07 -0.04 1.46 1.65 1nrbA7 LYS 18 HG3 0.12 -0.06 0.16 -0.04 1.46 1.64 1nrbA7 LYS 18 HD2 0.20 0.10 -0.12 -0.04 1.69 1.83 1nrbA7 LYS 18 HD3 0.12 0.03 -0.03 -0.04 1.68 1.76 1nrbA7 LYS 18 HE2 0.07 0.03 0.02 -0.04 2.99 3.07 1nrbA7 LYS 18 HE3 0.08 -0.03 0.07 -0.04 2.99 3.06 1nrbA7 ASP 19 H 0.18 0.27 0.21 -0.55 8.40 8.51 1nrbA7 ASP 19 HA 0.22 0.01 0.46 -0.75 4.63 4.57 1nrbA7 ASP 19 HB2 0.20 0.03 0.20 -0.04 2.71 3.09 1nrbA7 ASP 19 HB3 0.14 0.03 0.18 -0.04 2.70 3.00 1nrbA7 ASP 20 H 0.14 0.05 -0.25 -0.55 8.40 7.79 1nrbA7 ASP 20 HA 0.11 0.14 0.47 -0.75 4.63 4.60 1nrbA7 ASP 20 HB2 0.08 0.08 0.05 -0.04 2.71 2.89 1nrbA7 ASP 20 HB3 0.09 0.03 0.10 -0.04 2.70 2.88 1nrbA7 TYR 21 H 0.23 0.15 -0.26 -0.55 8.29 7.86 1nrbA7 TYR 21 HA 0.03 0.08 0.44 -0.75 4.56 4.36 1nrbA7 TYR 21 HB2 0.05 -0.06 0.13 -0.04 3.06 3.14 1nrbA7 TYR 21 HB3 0.06 0.04 0.07 -0.04 2.98 3.11 1nrbA7 TYR 21 HD2 0.02 -0.12 0.18 -0.04 7.15 7.18 1nrbA7 TYR 21 HE2 -0.02 0.05 0.06 -0.04 6.85 6.91 1nrbA7 CYS 22 H 0.14 0.14 -0.49 -0.55 8.50 7.74 1nrbA7 CYS 22 HA -0.11 0.04 0.29 -0.75 4.58 4.05 1nrbA7 CYS 22 HB2 0.14 0.13 -0.01 -0.04 2.97 3.18 1nrbA7 CYS 22 HB3 0.05 0.09 -0.57 -0.04 2.97 2.50 1nrbA7 ASN 23 H 0.10 0.41 0.01 -0.55 8.53 8.50 1nrbA7 ASN 23 HA 0.05 -0.05 0.41 -0.75 4.76 4.41 1nrbA7 ASN 23 HB2 0.09 0.04 0.22 -0.04 2.88 3.19 1nrbA7 ASN 23 HB3 0.08 -0.02 0.19 -0.04 2.79 3.01 1nrbA7 ASN 23 HD21 0.05 -0.04 -0.04 -0.04 7.03 6.96 1nrbA7 ASN 23 HD22 0.04 0.04 -0.00 -0.04 7.74 7.78 1nrbA7 ASP 24 H 0.10 0.46 -0.20 -0.55 8.40 8.21 1nrbA7 ASP 24 HA 0.05 0.06 0.39 -0.75 4.63 4.37 1nrbA7 ASP 24 HB2 0.09 0.00 0.12 -0.04 2.71 2.88 1nrbA7 ASP 24 HB3 0.21 -0.02 0.21 -0.04 2.70 3.06 1nrbA7 LEU 25 H 0.15 0.32 0.03 -0.55 8.37 8.33 1nrbA7 LEU 25 HA -0.00 -0.03 0.32 -0.75 4.35 3.87 1nrbA7 LEU 25 HB2 -0.11 -0.07 0.13 -0.04 1.64 1.54 1nrbA7 LEU 25 HB3 -0.28 0.22 0.12 -0.04 1.64 1.65 1nrbA7 LEU 25 HG -0.15 -0.01 -0.12 -0.04 1.64 1.31 1nrbA7 LEU 25 HD13 -0.46 -0.02 0.02 -0.04 0.93 0.43 1nrbA7 LEU 25 HD23 -0.11 -0.01 -0.12 -0.04 0.89 0.61 1nrbA7 CYS 26 H -0.02 0.32 -1.11 -0.55 8.50 7.15 1nrbA7 CYS 26 HA -0.04 -0.08 0.37 -0.75 4.58 4.08 1nrbA7 CYS 26 HB2 -0.00 0.25 0.15 -0.04 2.97 3.32 1nrbA7 CYS 26 HB3 -0.02 -0.08 -0.27 -0.04 2.97 2.55 1nrbA7 LEU 27 H 0.01 0.69 0.17 -0.55 8.37 8.69 1nrbA7 LEU 27 HA -0.00 0.24 0.31 -0.75 4.35 4.15 1nrbA7 LEU 27 HB2 0.02 0.03 0.19 -0.04 1.64 1.83 1nrbA7 LEU 27 HB3 0.01 -0.09 0.02 -0.04 1.64 1.53 1nrbA7 LEU 27 HG 0.02 0.14 0.12 -0.04 1.64 1.87 1nrbA7 LEU 27 HD13 0.02 -0.06 -0.00 -0.04 0.93 0.84 1nrbA7 LEU 27 HD23 0.01 0.03 0.08 -0.04 0.89 0.97 1nrbA7 GLU 28 H -0.01 0.40 -0.60 -0.55 8.60 7.85 1nrbA7 GLU 28 HA -0.01 -0.01 0.35 -0.75 4.29 3.87 1nrbA7 GLU 28 HB2 -0.02 -0.10 0.01 -0.04 2.09 1.94 1nrbA7 GLU 28 HB3 -0.04 0.32 0.15 -0.04 1.99 2.37 1nrbA7 GLU 28 HG2 -0.07 -0.07 -0.04 -0.04 2.34 2.13 1nrbA7 GLU 28 HG3 -0.03 0.05 -0.36 -0.04 2.34 1.96 1nrbA7 ARG 29 H -0.02 0.43 -0.09 -0.55 8.46 8.22 1nrbA7 ARG 29 HA -0.00 0.01 0.45 -0.75 4.34 4.05 1nrbA7 ARG 29 HB2 -0.01 0.10 0.19 -0.04 1.90 2.13 1nrbA7 ARG 29 HB3 -0.01 -0.06 0.06 -0.04 1.80 1.74 1nrbA7 ARG 29 HG2 0.06 -0.02 0.02 -0.04 1.67 1.68 1nrbA7 ARG 29 HG3 0.03 -0.02 0.01 -0.04 1.67 1.64 1nrbA7 ARG 29 HD2 0.03 0.06 0.04 -0.04 3.22 3.31 1nrbA7 ARG 29 HD3 0.29 -0.07 -0.03 -0.04 3.22 3.36 1nrbA7 LYS 30 H -0.01 0.28 -0.73 -0.55 8.42 7.40 1nrbA7 LYS 30 HA -0.01 0.07 0.24 -0.75 4.32 3.87 1nrbA7 LYS 30 HB2 -0.01 -0.12 0.17 -0.04 1.87 1.86 1nrbA7 LYS 30 HB3 -0.01 0.06 0.04 -0.04 1.79 1.84 1nrbA7 LYS 30 HG2 -0.02 -0.09 0.16 -0.04 1.46 1.47 1nrbA7 LYS 30 HG3 -0.02 -0.13 -0.49 -0.04 1.46 0.78 1nrbA7 LYS 30 HD2 -0.02 -0.01 -0.30 -0.04 1.69 1.33 1nrbA7 LYS 30 HD3 -0.01 0.01 -0.12 -0.04 1.68 1.51 1nrbA7 LYS 30 HE2 -0.01 -0.02 0.05 -0.04 2.99 2.98 1nrbA7 LYS 30 HE3 -0.01 -0.07 0.02 -0.04 2.99 2.89 1nrbA7 ALA 31 H -0.02 0.28 -0.20 -0.55 8.40 7.92 1nrbA7 ALA 31 HA -0.02 0.07 -0.16 -0.75 4.34 3.47 1nrbA7 ALA 31 HB3 -0.05 -0.06 -0.26 -0.04 1.41 1.00 1nrbA7 ASP 32 H 0.02 0.28 0.26 -0.55 8.40 8.41 1nrbA7 ASP 32 HA 0.01 0.07 0.46 -0.75 4.63 4.42 1nrbA7 ASP 32 HB2 0.02 0.03 0.24 -0.04 2.71 2.96 1nrbA7 ASP 32 HB3 0.04 -0.05 0.21 -0.04 2.70 2.85 1nrbA7 LYS 33 H 0.07 0.36 0.20 -0.55 8.42 8.49 1nrbA7 LYS 33 HA 0.04 0.20 0.72 -0.75 4.32 4.53 1nrbA7 LYS 33 HB2 0.06 -0.07 -0.00 -0.04 1.87 1.82 1nrbA7 LYS 33 HB3 0.04 0.07 -0.02 -0.04 1.79 1.84 1nrbA7 LYS 33 HG2 0.02 0.03 -0.14 -0.04 1.46 1.33 1nrbA7 LYS 33 HG3 0.07 0.02 0.09 -0.04 1.46 1.60 1nrbA7 LYS 33 HD2 -0.12 -0.03 -0.14 -0.04 1.69 1.36 1nrbA7 LYS 33 HD3 -0.03 -0.01 -0.08 -0.04 1.68 1.52 1nrbA7 LYS 33 HE2 -0.06 0.02 -0.04 -0.04 2.99 2.87 1nrbA7 LYS 33 HE3 -0.20 -0.02 -0.05 -0.04 2.99 2.68 1nrbA7 GLY 34 H 0.07 0.17 0.10 -0.55 8.43 8.22 1nrbA7 GLY 34 HA2 0.02 0.00 0.51 -0.51 4.01 4.04 1nrbA7 GLY 34 HA3 -0.04 0.06 0.38 -0.51 4.01 3.90 1nrbA7 TYR 35 H -0.54 0.23 0.18 -0.55 8.29 7.61 1nrbA7 TYR 35 HA 0.15 0.18 1.00 -0.75 4.56 5.13 1nrbA7 TYR 35 HB2 0.17 -0.10 0.12 -0.04 3.06 3.21 1nrbA7 TYR 35 HB3 0.15 0.02 0.02 -0.04 2.98 3.12 1nrbA7 TYR 35 HD2 0.20 -0.02 -0.43 -0.04 7.15 6.85 1nrbA7 TYR 35 HE2 0.04 0.02 -0.11 -0.04 6.85 6.76 1nrbA7 CYS 36 H 0.39 0.08 0.06 -0.55 8.50 8.49 1nrbA7 CYS 36 HA 0.29 0.10 0.85 -0.75 4.58 5.07 1nrbA7 CYS 36 HB2 0.23 -0.10 -0.37 -0.04 2.97 2.69 1nrbA7 CYS 36 HB3 0.28 0.04 -0.19 -0.04 2.97 3.05 1nrbA7 TYR 37 H 0.51 0.30 -0.02 -0.55 8.29 8.53 1nrbA7 TYR 37 HA 0.22 -0.06 0.42 -0.75 4.56 4.39 1nrbA7 TYR 37 HB2 0.35 -0.02 -0.02 -0.04 3.06 3.33 1nrbA7 TYR 37 HB3 0.44 0.08 0.15 -0.04 2.98 3.61 1nrbA7 TYR 37 HD2 0.13 0.00 -0.11 -0.04 7.15 7.13 1nrbA7 TYR 37 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1nrbA7 TRP 38 H 0.19 0.21 0.24 -0.55 7.97 8.06 1nrbA7 TRP 38 HA -0.00 0.08 0.33 -0.75 4.62 4.28 1nrbA7 TRP 38 HB2 -0.14 0.04 0.25 -0.04 3.23 3.34 1nrbA7 TRP 38 HB3 -0.10 -0.14 0.24 -0.04 3.23 3.19 1nrbA7 TRP 38 HD1 0.01 0.13 0.06 -0.04 7.22 7.38 1nrbA7 TRP 38 HE1 0.04 0.32 0.15 -0.04 10.20 10.67 1nrbA7 TRP 38 HE3 -0.03 -0.08 0.03 -0.04 7.59 7.47 1nrbA7 TRP 38 HZ2 0.02 -0.03 0.06 -0.04 7.44 7.46 1nrbA7 TRP 38 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1nrbA7 TRP 38 HH2 0.01 -0.00 0.02 -0.04 7.19 7.17 1nrbA7 GLY 39 H 0.15 0.11 0.09 -0.55 8.43 8.23 1nrbA7 GLY 39 HA2 0.05 -0.00 0.30 -0.51 4.01 3.84 1nrbA7 GLY 39 HA3 -0.04 0.06 0.24 -0.51 4.01 3.76 1nrbA7 LYS 40 H 0.14 -0.17 -0.85 -0.55 8.42 6.99 1nrbA7 LYS 40 HA -0.10 -0.07 0.25 -0.75 4.32 3.65 1nrbA7 LYS 40 HB2 0.04 0.08 -0.34 -0.04 1.87 1.60 1nrbA7 LYS 40 HB3 -0.00 0.02 0.23 -0.04 1.79 1.99 1nrbA7 LYS 40 HG2 0.03 -0.01 0.03 -0.04 1.46 1.46 1nrbA7 LYS 40 HG3 0.11 -0.07 -0.08 -0.04 1.46 1.38 1nrbA7 LYS 40 HD2 0.05 -0.03 -0.01 -0.04 1.69 1.66 1nrbA7 LYS 40 HD3 0.02 0.03 0.01 -0.04 1.68 1.71 1nrbA7 LYS 40 HE2 -0.03 0.04 0.01 -0.04 2.99 2.97 1nrbA7 LYS 40 HE3 0.02 -0.03 0.00 -0.04 2.99 2.93 1nrbA7 VAL 41 H -0.08 0.23 0.01 -0.55 8.24 7.86 1nrbA7 VAL 41 HA -0.07 0.11 0.87 -0.75 4.13 4.29 1nrbA7 VAL 41 HB 0.01 0.05 -0.08 -0.04 2.12 2.05 1nrbA7 VAL 41 HG13 0.27 0.06 0.06 -0.04 0.97 1.32 1nrbA7 VAL 41 HG23 -0.28 -0.04 -0.05 -0.04 0.95 0.54 1nrbA7 SER 42 H 0.11 0.47 0.27 -0.55 8.46 8.77 1nrbA7 SER 42 HA -0.03 -0.11 0.50 -0.75 4.49 4.10 1nrbA7 SER 42 HB2 -0.10 -0.11 -0.40 -0.04 3.95 3.29 1nrbA7 SER 42 HB3 0.11 -0.00 0.03 -0.04 3.93 4.03 1nrbA7 CYS 43 H 0.09 0.60 0.18 -0.55 8.50 8.83 1nrbA7 CYS 43 HA 0.16 -0.10 0.47 -0.75 4.58 4.35 1nrbA7 CYS 43 HB2 0.01 0.26 -0.00 -0.04 2.97 3.20 1nrbA7 CYS 43 HB3 0.00 0.01 -0.06 -0.04 2.97 2.88 1nrbA7 TYR 44 H 0.08 0.25 0.15 -0.55 8.29 8.22 1nrbA7 TYR 44 HA -0.37 0.17 0.68 -0.75 4.56 4.29 1nrbA7 TYR 44 HB2 0.07 -0.03 -0.26 -0.04 3.06 2.80 1nrbA7 TYR 44 HB3 -0.41 -0.17 0.05 -0.04 2.98 2.41 1nrbA7 TYR 44 HD2 -1.37 -0.00 -0.11 -0.04 7.15 5.63 1nrbA7 TYR 44 HE2 -1.18 -0.02 -0.02 -0.04 6.85 5.59 1nrbA7 CYS 45 H -0.81 0.49 0.31 -0.55 8.50 7.94 1nrbA7 CYS 45 HA -0.21 0.18 0.93 -0.75 4.58 4.73 1nrbA7 CYS 45 HB2 -0.33 0.05 0.07 -0.04 2.97 2.72 1nrbA7 CYS 45 HB3 -0.17 -0.08 0.03 -0.04 2.97 2.71 1nrbA7 TYR 46 H -0.07 0.33 0.16 -0.55 8.29 8.17 1nrbA7 TYR 46 HA -0.11 0.03 0.75 -0.75 4.56 4.48 1nrbA7 TYR 46 HB2 -0.07 0.15 0.09 -0.04 3.06 3.19 1nrbA7 TYR 46 HB3 -0.03 -0.01 0.04 -0.04 2.98 2.94 1nrbA7 TYR 46 HD2 -0.10 -0.03 -0.15 -0.04 7.15 6.82 1nrbA7 TYR 46 HE2 -0.43 -0.04 -0.06 -0.04 6.85 6.28 1nrbA7 GLY 47 H -0.05 0.32 -0.15 -0.55 8.43 8.01 1nrbA7 GLY 47 HA2 0.01 0.06 0.23 -0.51 4.01 3.80 1nrbA7 GLY 47 HA3 0.01 0.03 0.97 -0.51 4.01 4.52 1nrbA7 LEU 48 H -0.10 0.05 0.09 -0.55 8.37 7.86 1nrbA7 LEU 48 HA -0.06 0.04 0.14 -0.75 4.35 3.72 1nrbA7 LEU 48 HB2 -0.13 0.16 -0.01 -0.04 1.64 1.61 1nrbA7 LEU 48 HB3 -0.09 0.10 -0.05 -0.04 1.64 1.56 1nrbA7 LEU 48 HG -0.18 -0.21 -0.06 -0.04 1.64 1.15 1nrbA7 LEU 48 HD13 -0.27 -0.00 -0.24 -0.04 0.93 0.38 1nrbA7 LEU 48 HD23 -0.07 0.01 -0.05 -0.04 0.89 0.74 1nrbA7 PRO 49 HA -0.02 0.11 0.41 -0.51 4.44 4.43 1nrbA7 PRO 49 HB2 -0.02 -0.13 -0.09 -0.04 2.28 2.00 1nrbA7 PRO 49 HB3 -0.01 0.05 0.12 -0.04 2.02 2.14 1nrbA7 PRO 49 HG2 -0.02 -0.06 0.07 -0.04 2.03 1.98 1nrbA7 PRO 49 HG3 -0.01 0.36 0.19 -0.04 2.03 2.52 1nrbA7 PRO 49 HD2 -0.04 0.01 0.13 -0.04 3.68 3.73 1nrbA7 PRO 49 HD3 -0.03 0.24 0.02 -0.04 3.65 3.85 1nrbA7 ASP 50 H -0.02 0.14 0.17 -0.55 8.40 8.15 1nrbA7 ASP 50 HA -0.02 0.15 0.34 -0.75 4.63 4.35 1nrbA7 ASP 50 HB2 -0.01 -0.08 0.18 -0.04 2.71 2.76 1nrbA7 ASP 50 HB3 -0.01 -0.01 -0.05 -0.04 2.70 2.59 1nrbA7 ASN 51 H -0.01 0.04 -0.14 -0.55 8.53 7.87 1nrbA7 ASN 51 HA -0.02 0.13 0.43 -0.75 4.76 4.55 1nrbA7 ASN 51 HB2 -0.01 0.01 0.11 -0.04 2.88 2.95 1nrbA7 ASN 51 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.76 1nrbA7 ASN 51 HD21 -0.01 -0.01 -0.00 -0.04 7.03 6.97 1nrbA7 ASN 51 HD22 -0.01 0.01 -0.02 -0.04 7.74 7.69 1nrbA7 SER 52 H -0.03 0.31 -1.16 -0.55 8.46 7.04 1nrbA7 SER 52 HA -0.02 0.04 0.38 -0.75 4.49 4.14 1nrbA7 SER 52 HB2 -0.03 -0.08 0.04 -0.04 3.95 3.83 1nrbA7 SER 52 HB3 -0.05 0.06 -0.07 -0.04 3.93 3.83 1nrbA7 PRO 53 HA -0.03 0.03 0.38 -0.51 4.44 4.31 1nrbA7 PRO 53 HB2 -0.04 0.04 0.02 -0.04 2.28 2.25 1nrbA7 PRO 53 HB3 -0.02 -0.01 0.07 -0.04 2.02 2.01 1nrbA7 PRO 53 HG2 -0.01 0.07 0.08 -0.04 2.03 2.14 1nrbA7 PRO 53 HG3 -0.01 -0.00 0.09 -0.04 2.03 2.06 1nrbA7 PRO 53 HD2 -0.01 0.02 0.20 -0.04 3.68 3.85 1nrbA7 PRO 53 HD3 -0.01 0.33 0.33 -0.04 3.65 4.25 1nrbA7 THR 54 H -0.04 0.17 0.17 -0.55 8.28 8.03 1nrbA7 THR 54 HA -0.08 0.13 0.99 -0.75 4.39 4.68 1nrbA7 THR 54 HB -0.06 -0.13 0.02 -0.04 4.32 4.11 1nrbA7 THR 54 HG23 -0.11 0.05 -0.42 -0.04 1.22 0.70 1nrbA7 LYS 55 H -0.02 0.33 0.15 -0.55 8.42 8.33 1nrbA7 LYS 55 HA -0.05 -0.03 0.32 -0.75 4.32 3.81 1nrbA7 LYS 55 HB2 -0.07 -0.06 0.11 -0.04 1.87 1.81 1nrbA7 LYS 55 HB3 0.02 -0.07 0.21 -0.04 1.79 1.91 1nrbA7 LYS 55 HG2 -0.10 -0.05 0.04 -0.04 1.46 1.31 1nrbA7 LYS 55 HG3 -0.03 0.03 -0.13 -0.04 1.46 1.29 1nrbA7 LYS 55 HD2 -0.05 0.10 0.07 -0.04 1.69 1.77 1nrbA7 LYS 55 HD3 -0.04 -0.09 0.06 -0.04 1.68 1.57 1nrbA7 LYS 55 HE2 -0.09 -0.14 0.03 -0.04 2.99 2.76 1nrbA7 LYS 55 HE3 -0.08 -0.05 0.09 -0.04 2.99 2.92 1nrbA7 THR 56 H -0.03 0.02 0.20 -0.55 8.28 7.92 1nrbA7 THR 56 HA -0.01 0.19 0.78 -0.75 4.39 4.60 1nrbA7 THR 56 HB -0.02 -0.09 0.12 -0.04 4.32 4.29 1nrbA7 THR 56 HG23 -0.01 0.01 0.07 -0.04 1.22 1.25 1nrbA7 SER 57 H -0.01 0.14 0.08 -0.55 8.46 8.12 1nrbA7 SER 57 HA -0.01 0.18 0.62 -0.75 4.49 4.52 1nrbA7 SER 57 HB2 -0.01 0.00 0.22 -0.04 3.95 4.12 1nrbA7 SER 57 HB3 -0.01 0.01 0.11 -0.04 3.93 4.00 1nrbA7 GLY 58 H -0.02 0.47 -0.49 -0.55 8.43 7.84 1nrbA7 GLY 58 HA2 -0.02 0.15 0.79 -0.51 4.01 4.42 1nrbA7 GLY 58 HA3 -0.02 0.01 0.18 -0.51 4.01 3.67 1nrbA7 LYS 59 H -0.02 0.14 0.13 -0.55 8.42 8.12 1nrbA7 LYS 59 HA -0.03 0.16 0.87 -0.75 4.32 4.57 1nrbA7 LYS 59 HB2 -0.02 -0.00 0.02 -0.04 1.87 1.83 1nrbA7 LYS 59 HB3 -0.02 0.03 0.02 -0.04 1.79 1.77 1nrbA7 LYS 59 HG2 -0.02 0.00 -0.24 -0.04 1.46 1.16 1nrbA7 LYS 59 HG3 -0.01 -0.01 0.05 -0.04 1.46 1.45 1nrbA7 LYS 59 HD2 -0.01 0.01 -0.02 -0.04 1.69 1.62 1nrbA7 LYS 59 HD3 -0.01 0.02 -0.05 -0.04 1.68 1.59 1nrbA7 LYS 59 HE2 -0.01 -0.01 -0.00 -0.04 2.99 2.93 1nrbA7 LYS 59 HE3 -0.01 -0.01 -0.01 -0.04 2.99 2.92 1nrbA7 CYS 60 H -0.04 0.12 0.14 -0.55 8.50 8.18 1nrbA7 CYS 60 HA -0.03 0.26 0.46 -0.75 4.58 4.51 1nrbA7 CYS 60 HB2 -0.05 0.23 0.25 -0.04 2.97 3.35 1nrbA7 CYS 60 HB3 -0.04 -0.12 0.21 -0.04 2.97 2.98 1nrbA7 ASN 61 H -0.02 0.30 0.43 -0.55 8.53 8.70 1nrbA7 ASN 61 HA -0.01 0.07 0.74 -0.75 4.76 4.81 1nrbA7 ASN 61 HB2 -0.01 -0.06 0.06 -0.04 2.88 2.84 1nrbA7 ASN 61 HB3 -0.01 -0.06 0.04 -0.04 2.79 2.72 1nrbA7 ASN 61 HD21 -0.01 0.00 -0.14 -0.04 7.03 6.84 1nrbA7 ASN 61 HD22 -0.01 -0.09 0.02 -0.04 7.74 7.62 1nrbA7 PRO 62 HA -0.00 0.07 0.29 -0.51 4.44 4.28 1nrbA7 PRO 62 HB2 -0.00 -0.01 0.10 -0.04 2.28 2.32 1nrbA7 PRO 62 HB3 -0.00 0.03 0.13 -0.04 2.02 2.13 1nrbA7 PRO 62 HG2 -0.00 0.02 0.04 -0.04 2.03 2.04 1nrbA7 PRO 62 HG3 -0.00 0.04 0.08 -0.04 2.03 2.10 1nrbA7 PRO 62 HD2 -0.01 0.08 0.16 -0.04 3.68 3.88 1nrbA7 PRO 62 HD3 -0.01 0.20 0.22 -0.04 3.65 4.02 1nrbA7 ALA 63 H -0.00 0.13 0.04 -0.55 8.40 8.02 1nrbA7 ALA 63 HA -0.00 0.32 0.72 -0.75 4.34 4.63 1nrbA7 ALA 63 HB3 0.00 0.01 0.02 -0.04 1.41 1.40