============================================================================= 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 -1.147 -1.606 5.702 -99.200 -91.000 TYR 14 0.840 -2.057 -0.785 -5.267 -99.200 -91.000 TYR 21 0.840 3.633 -6.814 -5.389 -99.200 -91.000 TYR 35 0.840 7.319 -3.189 5.985 -99.200 -91.000 TYR 37 0.840 3.003 -5.313 9.262 -99.200 -91.000 TRP 38 1.040 3.573 -12.024 3.578 -99.200 -91.000 TRP6 38 1.020 2.582 -14.080 2.851 -99.200 -91.000 TYR 44 0.840 3.131 0.206 6.517 -99.200 -91.000 TYR 46 0.840 7.740 2.156 5.897 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA10 LYS 1 HA -0.01 0.10 0.06 -0.75 4.32 3.71 1nrbA10 LYS 1 HB2 -0.01 -0.09 -0.15 -0.04 1.87 1.58 1nrbA10 LYS 1 HB3 -0.00 -0.04 -0.07 -0.04 1.79 1.63 1nrbA10 LYS 1 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 1nrbA10 LYS 1 HG3 0.01 -0.09 -0.16 -0.04 1.46 1.19 1nrbA10 LYS 1 HD2 0.00 -0.02 -0.01 -0.04 1.69 1.62 1nrbA10 LYS 1 HD3 0.01 -0.04 -0.03 -0.04 1.68 1.58 1nrbA10 LYS 1 HE2 0.00 0.04 -0.04 -0.04 2.99 2.95 1nrbA10 LYS 1 HE3 0.01 -0.04 -0.02 -0.04 2.99 2.90 1nrbA10 LYS 2 H -0.04 0.45 0.12 -0.55 8.42 8.41 1nrbA10 LYS 2 HA -0.02 0.02 0.57 -0.75 4.32 4.14 1nrbA10 LYS 2 HB2 -0.04 -0.05 0.09 -0.04 1.87 1.84 1nrbA10 LYS 2 HB3 -0.03 0.12 -0.30 -0.04 1.79 1.54 1nrbA10 LYS 2 HG2 -0.09 -0.13 -0.16 -0.04 1.46 1.05 1nrbA10 LYS 2 HG3 -0.08 -0.01 -0.22 -0.04 1.46 1.11 1nrbA10 LYS 2 HD2 -0.03 -0.09 -0.03 -0.04 1.69 1.50 1nrbA10 LYS 2 HD3 -0.03 -0.04 -0.12 -0.04 1.68 1.44 1nrbA10 LYS 2 HE2 -0.03 0.10 -0.04 -0.04 2.99 2.98 1nrbA10 LYS 2 HE3 -0.06 -0.21 -0.14 -0.04 2.99 2.54 1nrbA10 ASP 3 H -0.07 0.15 0.19 -0.55 8.40 8.12 1nrbA10 ASP 3 HA -0.38 -0.01 0.73 -0.75 4.63 4.21 1nrbA10 ASP 3 HB2 -0.28 -0.02 0.10 -0.04 2.71 2.47 1nrbA10 ASP 3 HB3 -1.19 0.27 0.33 -0.04 2.70 2.06 1nrbA10 GLY 4 H -0.88 0.33 0.26 -0.55 8.43 7.58 1nrbA10 GLY 4 HA2 -0.87 0.05 0.34 -0.51 4.01 3.02 1nrbA10 GLY 4 HA3 -0.38 0.10 0.35 -0.51 4.01 3.57 1nrbA10 TYR 5 H -0.13 0.19 0.09 -0.55 8.29 7.89 1nrbA10 TYR 5 HA -0.15 0.27 0.85 -0.75 4.56 4.77 1nrbA10 TYR 5 HB2 -0.07 -0.06 0.25 -0.04 3.06 3.13 1nrbA10 TYR 5 HB3 -0.06 -0.01 0.03 -0.04 2.98 2.91 1nrbA10 TYR 5 HD2 0.03 0.09 0.02 -0.04 7.15 7.25 1nrbA10 TYR 5 HE2 0.15 0.02 -0.03 -0.04 6.85 6.95 1nrbA10 PRO 6 HA 0.02 0.18 0.33 -0.51 4.44 4.46 1nrbA10 PRO 6 HB2 0.43 -0.04 0.09 -0.04 2.28 2.73 1nrbA10 PRO 6 HB3 0.09 0.12 0.02 -0.04 2.02 2.21 1nrbA10 PRO 6 HG2 0.14 -0.01 0.02 -0.04 2.03 2.14 1nrbA10 PRO 6 HG3 -0.04 0.04 0.00 -0.04 2.03 1.99 1nrbA10 PRO 6 HD2 0.02 0.12 0.14 -0.04 3.68 3.92 1nrbA10 PRO 6 HD3 -0.23 0.33 0.02 -0.04 3.65 3.74 1nrbA10 VAL 7 H -0.03 0.46 0.43 -0.55 8.24 8.55 1nrbA10 VAL 7 HA -0.40 0.22 0.62 -0.75 4.13 3.82 1nrbA10 VAL 7 HB -0.13 -0.33 -0.61 -0.04 2.12 1.01 1nrbA10 VAL 7 HG13 -0.07 0.03 -0.32 -0.04 0.97 0.56 1nrbA10 VAL 7 HG23 -0.05 0.14 -0.38 -0.04 0.95 0.62 1nrbA10 ASP 8 H -0.29 0.39 0.17 -0.55 8.40 8.11 1nrbA10 ASP 8 HA 0.06 0.23 0.47 -0.75 4.63 4.63 1nrbA10 ASP 8 HB2 0.04 -0.03 0.23 -0.04 2.71 2.91 1nrbA10 ASP 8 HB3 0.00 0.13 0.16 -0.04 2.70 2.95 1nrbA10 SER 9 H 0.01 0.18 0.16 -0.55 8.46 8.26 1nrbA10 SER 9 HA -0.01 0.19 0.48 -0.75 4.49 4.40 1nrbA10 SER 9 HB2 -0.00 0.06 0.16 -0.04 3.95 4.13 1nrbA10 SER 9 HB3 0.01 -0.01 0.16 -0.04 3.93 4.05 1nrbA10 GLY 10 H -0.04 -0.07 -0.65 -0.55 8.43 7.13 1nrbA10 GLY 10 HA2 -0.03 0.23 0.89 -0.51 4.01 4.59 1nrbA10 GLY 10 HA3 -0.03 0.02 0.27 -0.51 4.01 3.76 1nrbA10 ASN 11 H -0.06 0.36 -0.32 -0.55 8.53 7.96 1nrbA10 ASN 11 HA -0.06 0.13 0.10 -0.75 4.76 4.17 1nrbA10 ASN 11 HB2 -0.04 0.10 -0.55 -0.04 2.88 2.35 1nrbA10 ASN 11 HB3 -0.05 -0.15 0.27 -0.04 2.79 2.81 1nrbA10 ASN 11 HD21 -0.03 0.07 -0.07 -0.04 7.03 6.96 1nrbA10 ASN 11 HD22 -0.03 -0.11 0.06 -0.04 7.74 7.62 1nrbA10 CYS 12 H -0.11 -0.07 -0.20 -0.55 8.50 7.57 1nrbA10 CYS 12 HA -0.12 0.21 0.75 -0.75 4.58 4.68 1nrbA10 CYS 12 HB2 -0.13 -0.12 0.09 -0.04 2.97 2.77 1nrbA10 CYS 12 HB3 -0.11 0.13 -0.04 -0.04 2.97 2.91 1nrbA10 LYS 13 H -0.15 0.21 0.05 -0.55 8.42 7.97 1nrbA10 LYS 13 HA -0.37 0.26 0.49 -0.75 4.32 3.95 1nrbA10 LYS 13 HB2 -0.10 -0.02 -0.02 -0.04 1.87 1.69 1nrbA10 LYS 13 HB3 -0.05 0.03 -0.19 -0.04 1.79 1.54 1nrbA10 LYS 13 HG2 -0.05 0.34 -0.74 -0.04 1.46 0.97 1nrbA10 LYS 13 HG3 0.06 -0.02 -0.39 -0.04 1.46 1.08 1nrbA10 LYS 13 HD2 0.25 -0.11 -0.04 -0.04 1.69 1.75 1nrbA10 LYS 13 HD3 0.32 0.02 -0.10 -0.04 1.68 1.88 1nrbA10 LYS 13 HE2 0.23 -0.27 0.08 -0.04 2.99 2.99 1nrbA10 LYS 13 HE3 0.08 0.04 -0.36 -0.04 2.99 2.70 1nrbA10 TYR 14 H -0.46 0.42 0.22 -0.55 8.29 7.92 1nrbA10 TYR 14 HA 0.05 -0.01 0.48 -0.75 4.56 4.32 1nrbA10 TYR 14 HB2 0.13 -0.04 0.13 -0.04 3.06 3.24 1nrbA10 TYR 14 HB3 0.17 -0.01 0.09 -0.04 2.98 3.19 1nrbA10 TYR 14 HD2 0.04 -0.04 0.08 -0.04 7.15 7.18 1nrbA10 TYR 14 HE2 -0.00 -0.05 -0.11 -0.04 6.85 6.65 1nrbA10 GLU 15 H 0.08 0.07 0.20 -0.55 8.60 8.40 1nrbA10 GLU 15 HA -0.03 0.08 0.62 -0.75 4.29 4.21 1nrbA10 GLU 15 HB2 -0.14 -0.04 0.02 -0.04 2.09 1.88 1nrbA10 GLU 15 HB3 -0.18 0.03 0.17 -0.04 1.99 1.97 1nrbA10 GLU 15 HG2 -0.05 0.13 0.07 -0.04 2.34 2.45 1nrbA10 GLU 15 HG3 -0.06 -0.05 0.08 -0.04 2.34 2.27 1nrbA10 CYS 16 H -0.28 0.29 0.14 -0.55 8.50 8.11 1nrbA10 CYS 16 HA -0.84 0.11 0.49 -0.75 4.58 3.58 1nrbA10 CYS 16 HB2 0.06 -0.23 0.06 -0.04 2.97 2.82 1nrbA10 CYS 16 HB3 0.09 0.18 -0.19 -0.04 2.97 3.02 1nrbA10 LEU 17 H -0.09 0.01 0.16 -0.55 8.37 7.91 1nrbA10 LEU 17 HA 0.51 0.22 0.72 -0.75 4.35 5.04 1nrbA10 LEU 17 HB2 0.13 -0.03 0.00 -0.04 1.64 1.71 1nrbA10 LEU 17 HB3 0.33 0.05 0.14 -0.04 1.64 2.12 1nrbA10 LEU 17 HG -0.17 -0.16 -0.43 -0.04 1.64 0.84 1nrbA10 LEU 17 HD13 0.01 0.01 -0.07 -0.04 0.93 0.84 1nrbA10 LEU 17 HD23 -0.16 0.02 -0.13 -0.04 0.89 0.58 1nrbA10 LYS 18 H 0.23 0.05 0.20 -0.55 8.42 8.34 1nrbA10 LYS 18 HA 0.20 0.24 0.58 -0.75 4.32 4.59 1nrbA10 LYS 18 HB2 0.16 0.02 -0.21 -0.04 1.87 1.80 1nrbA10 LYS 18 HB3 0.15 -0.30 0.13 -0.04 1.79 1.73 1nrbA10 LYS 18 HG2 0.08 -0.05 0.14 -0.04 1.46 1.60 1nrbA10 LYS 18 HG3 0.09 0.13 0.28 -0.04 1.46 1.92 1nrbA10 LYS 18 HD2 0.11 -0.04 -0.10 -0.04 1.69 1.61 1nrbA10 LYS 18 HD3 0.07 -0.01 0.03 -0.04 1.68 1.73 1nrbA10 LYS 18 HE2 0.03 -0.01 0.12 -0.04 2.99 3.09 1nrbA10 LYS 18 HE3 0.07 0.06 0.07 -0.04 2.99 3.15 1nrbA10 ASP 19 H 0.13 0.25 0.22 -0.55 8.40 8.45 1nrbA10 ASP 19 HA 0.23 0.08 0.77 -0.75 4.63 4.96 1nrbA10 ASP 19 HB2 0.10 0.03 0.17 -0.04 2.71 2.97 1nrbA10 ASP 19 HB3 0.11 0.09 0.03 -0.04 2.70 2.88 1nrbA10 ASP 20 H 0.14 0.04 0.02 -0.55 8.40 8.05 1nrbA10 ASP 20 HA 0.08 0.21 0.67 -0.75 4.63 4.83 1nrbA10 ASP 20 HB2 0.08 0.07 -0.04 -0.04 2.71 2.77 1nrbA10 ASP 20 HB3 0.06 0.10 0.10 -0.04 2.70 2.92 1nrbA10 TYR 21 H 0.24 -0.02 -0.20 -0.55 8.29 7.76 1nrbA10 TYR 21 HA 0.04 0.12 0.39 -0.75 4.56 4.36 1nrbA10 TYR 21 HB2 0.07 0.04 0.07 -0.04 3.06 3.19 1nrbA10 TYR 21 HB3 0.10 -0.12 0.07 -0.04 2.98 2.98 1nrbA10 TYR 21 HD2 0.06 -0.02 -0.27 -0.04 7.15 6.88 1nrbA10 TYR 21 HE2 0.05 0.04 -0.08 -0.04 6.85 6.82 1nrbA10 CYS 22 H 0.28 0.03 -0.51 -0.55 8.50 7.75 1nrbA10 CYS 22 HA 0.14 0.11 0.32 -0.75 4.58 4.39 1nrbA10 CYS 22 HB2 0.22 -0.05 -0.19 -0.04 2.97 2.92 1nrbA10 CYS 22 HB3 0.15 0.08 -0.48 -0.04 2.97 2.68 1nrbA10 ASN 23 H 0.10 0.23 -0.14 -0.55 8.53 8.17 1nrbA10 ASN 23 HA 0.04 -0.01 0.44 -0.75 4.76 4.48 1nrbA10 ASN 23 HB2 0.08 0.17 0.30 -0.04 2.88 3.38 1nrbA10 ASN 23 HB3 0.04 -0.07 0.20 -0.04 2.79 2.92 1nrbA10 ASN 23 HD21 0.03 -0.05 0.04 -0.04 7.03 7.00 1nrbA10 ASN 23 HD22 0.02 0.05 0.04 -0.04 7.74 7.81 1nrbA10 ASP 24 H -0.02 0.45 -0.17 -0.55 8.40 8.11 1nrbA10 ASP 24 HA -0.05 0.06 0.40 -0.75 4.63 4.29 1nrbA10 ASP 24 HB2 -0.05 0.03 0.14 -0.04 2.71 2.80 1nrbA10 ASP 24 HB3 -0.15 -0.06 0.18 -0.04 2.70 2.62 1nrbA10 LEU 25 H -0.28 0.37 -0.03 -0.55 8.37 7.88 1nrbA10 LEU 25 HA -0.24 -0.03 0.33 -0.75 4.35 3.65 1nrbA10 LEU 25 HB2 -0.62 -0.07 0.14 -0.04 1.64 1.05 1nrbA10 LEU 25 HB3 -0.42 0.19 0.14 -0.04 1.64 1.50 1nrbA10 LEU 25 HG -0.30 -0.01 -0.07 -0.04 1.64 1.22 1nrbA10 LEU 25 HD13 -0.49 -0.02 0.03 -0.04 0.93 0.41 1nrbA10 LEU 25 HD23 0.04 0.00 -0.08 -0.04 0.89 0.81 1nrbA10 CYS 26 H -0.09 0.25 -1.16 -0.55 8.50 6.95 1nrbA10 CYS 26 HA -0.07 -0.02 0.36 -0.75 4.58 4.10 1nrbA10 CYS 26 HB2 -0.01 0.21 0.21 -0.04 2.97 3.34 1nrbA10 CYS 26 HB3 -0.01 -0.13 -0.26 -0.04 2.97 2.52 1nrbA10 LEU 27 H -0.05 0.64 0.15 -0.55 8.37 8.56 1nrbA10 LEU 27 HA -0.03 0.04 0.56 -0.75 4.35 4.17 1nrbA10 LEU 27 HB2 -0.04 0.05 0.25 -0.04 1.64 1.86 1nrbA10 LEU 27 HB3 -0.03 -0.08 0.04 -0.04 1.64 1.53 1nrbA10 LEU 27 HG -0.01 0.30 0.11 -0.04 1.64 2.00 1nrbA10 LEU 27 HD13 -0.01 -0.06 -0.01 -0.04 0.93 0.81 1nrbA10 LEU 27 HD23 -0.01 -0.04 0.08 -0.04 0.89 0.88 1nrbA10 GLU 28 H -0.09 0.46 -0.26 -0.55 8.60 8.17 1nrbA10 GLU 28 HA -0.06 0.03 0.41 -0.75 4.29 3.91 1nrbA10 GLU 28 HB2 -0.11 -0.02 0.03 -0.04 2.09 1.95 1nrbA10 GLU 28 HB3 -0.14 0.09 0.02 -0.04 1.99 1.91 1nrbA10 GLU 28 HG2 -0.06 0.01 0.07 -0.04 2.34 2.32 1nrbA10 GLU 28 HG3 -0.08 -0.06 -0.01 -0.04 2.34 2.16 1nrbA10 ARG 29 H -0.10 0.38 -0.30 -0.55 8.46 7.89 1nrbA10 ARG 29 HA -0.06 0.02 0.46 -0.75 4.34 4.01 1nrbA10 ARG 29 HB2 -0.10 0.15 0.12 -0.04 1.90 2.03 1nrbA10 ARG 29 HB3 -0.04 -0.01 0.02 -0.04 1.80 1.72 1nrbA10 ARG 29 HG2 0.02 -0.02 0.01 -0.04 1.67 1.65 1nrbA10 ARG 29 HG3 -0.07 -0.02 0.01 -0.04 1.67 1.54 1nrbA10 ARG 29 HD2 -0.29 0.16 0.02 -0.04 3.22 3.07 1nrbA10 ARG 29 HD3 -0.04 -0.03 -0.05 -0.04 3.22 3.06 1nrbA10 LYS 30 H -0.05 0.19 -1.13 -0.55 8.42 6.88 1nrbA10 LYS 30 HA -0.02 0.00 0.29 -0.75 4.32 3.83 1nrbA10 LYS 30 HB2 -0.02 -0.08 -0.27 -0.04 1.87 1.46 1nrbA10 LYS 30 HB3 -0.02 0.08 0.59 -0.04 1.79 2.40 1nrbA10 LYS 30 HG2 -0.02 -0.04 0.03 -0.04 1.46 1.39 1nrbA10 LYS 30 HG3 -0.01 -0.11 0.05 -0.04 1.46 1.35 1nrbA10 LYS 30 HD2 -0.02 0.03 0.20 -0.04 1.69 1.86 1nrbA10 LYS 30 HD3 -0.01 0.00 -0.24 -0.04 1.68 1.39 1nrbA10 LYS 30 HE2 -0.01 -0.07 -0.01 -0.04 2.99 2.86 1nrbA10 LYS 30 HE3 -0.01 -0.07 -0.03 -0.04 2.99 2.84 1nrbA10 ALA 31 H -0.02 0.15 0.12 -0.55 8.40 8.10 1nrbA10 ALA 31 HA -0.01 0.15 0.49 -0.75 4.34 4.22 1nrbA10 ALA 31 HB3 -0.02 -0.09 -0.41 -0.04 1.41 0.85 1nrbA10 ASP 32 H 0.03 0.40 0.20 -0.55 8.40 8.48 1nrbA10 ASP 32 HA 0.01 0.05 0.51 -0.75 4.63 4.44 1nrbA10 ASP 32 HB2 0.03 0.02 0.24 -0.04 2.71 2.96 1nrbA10 ASP 32 HB3 0.05 -0.01 0.21 -0.04 2.70 2.90 1nrbA10 LYS 33 H 0.10 0.37 0.19 -0.55 8.42 8.52 1nrbA10 LYS 33 HA 0.05 0.17 0.74 -0.75 4.32 4.53 1nrbA10 LYS 33 HB2 0.01 -0.02 0.07 -0.04 1.87 1.88 1nrbA10 LYS 33 HB3 -0.00 0.00 -0.19 -0.04 1.79 1.56 1nrbA10 LYS 33 HG2 -0.04 -0.02 -0.09 -0.04 1.46 1.27 1nrbA10 LYS 33 HG3 -0.12 -0.04 -0.25 -0.04 1.46 1.01 1nrbA10 LYS 33 HD2 -0.11 0.02 -0.04 -0.04 1.69 1.52 1nrbA10 LYS 33 HD3 -0.45 -0.01 -0.06 -0.04 1.68 1.11 1nrbA10 LYS 33 HE2 -0.07 -0.02 -0.05 -0.04 2.99 2.81 1nrbA10 LYS 33 HE3 -0.05 0.02 -0.05 -0.04 2.99 2.87 1nrbA10 GLY 34 H 0.09 0.18 0.10 -0.55 8.43 8.25 1nrbA10 GLY 34 HA2 0.23 0.19 0.70 -0.51 4.01 4.62 1nrbA10 GLY 34 HA3 0.06 -0.01 0.25 -0.51 4.01 3.80 1nrbA10 TYR 35 H -0.44 0.34 0.20 -0.55 8.29 7.84 1nrbA10 TYR 35 HA 0.16 0.18 0.96 -0.75 4.56 5.10 1nrbA10 TYR 35 HB2 0.12 -0.15 0.13 -0.04 3.06 3.12 1nrbA10 TYR 35 HB3 0.10 0.03 0.02 -0.04 2.98 3.09 1nrbA10 TYR 35 HD2 0.14 -0.05 -0.42 -0.04 7.15 6.78 1nrbA10 TYR 35 HE2 0.21 0.02 -0.11 -0.04 6.85 6.93 1nrbA10 CYS 36 H 0.45 0.10 0.05 -0.55 8.50 8.55 1nrbA10 CYS 36 HA 0.36 0.16 0.83 -0.75 4.58 5.17 1nrbA10 CYS 36 HB2 0.32 0.13 0.02 -0.04 2.97 3.39 1nrbA10 CYS 36 HB3 0.43 -0.10 -0.04 -0.04 2.97 3.22 1nrbA10 TYR 37 H 0.56 0.33 -0.01 -0.55 8.29 8.62 1nrbA10 TYR 37 HA 0.34 -0.06 0.41 -0.75 4.56 4.50 1nrbA10 TYR 37 HB2 0.45 -0.01 -0.00 -0.04 3.06 3.46 1nrbA10 TYR 37 HB3 0.44 0.04 0.15 -0.04 2.98 3.56 1nrbA10 TYR 37 HD2 0.10 0.03 -0.30 -0.04 7.15 6.94 1nrbA10 TYR 37 HE2 0.01 -0.01 -0.10 -0.04 6.85 6.71 1nrbA10 TRP 38 H 0.47 0.16 0.15 -0.55 7.97 8.20 1nrbA10 TRP 38 HA 0.14 0.08 0.30 -0.75 4.62 4.39 1nrbA10 TRP 38 HB2 0.04 0.04 0.19 -0.04 3.23 3.46 1nrbA10 TRP 38 HB3 0.06 -0.12 0.19 -0.04 3.23 3.32 1nrbA10 TRP 38 HD1 0.08 0.26 -0.11 -0.04 7.22 7.41 1nrbA10 TRP 38 HE1 0.04 -0.16 -0.30 -0.04 10.20 9.74 1nrbA10 TRP 38 HE3 0.03 -0.07 0.02 -0.04 7.59 7.53 1nrbA10 TRP 38 HZ2 0.00 -0.02 0.12 -0.04 7.44 7.50 1nrbA10 TRP 38 HZ3 0.01 0.01 0.02 -0.04 7.13 7.12 1nrbA10 TRP 38 HH2 0.00 0.00 0.04 -0.04 7.19 7.19 1nrbA10 GLY 39 H 0.43 0.10 0.07 -0.55 8.43 8.49 1nrbA10 GLY 39 HA2 0.20 0.00 0.29 -0.51 4.01 3.99 1nrbA10 GLY 39 HA3 0.25 0.07 0.25 -0.51 4.01 4.07 1nrbA10 LYS 40 H 0.19 -0.09 -0.44 -0.55 8.42 7.53 1nrbA10 LYS 40 HA -0.03 -0.05 0.26 -0.75 4.32 3.75 1nrbA10 LYS 40 HB2 0.02 0.20 0.08 -0.04 1.87 2.13 1nrbA10 LYS 40 HB3 -0.01 -0.01 0.15 -0.04 1.79 1.88 1nrbA10 LYS 40 HG2 0.11 -0.16 -0.15 -0.04 1.46 1.22 1nrbA10 LYS 40 HG3 0.06 0.02 -0.16 -0.04 1.46 1.33 1nrbA10 LYS 40 HD2 0.01 0.04 0.01 -0.04 1.69 1.72 1nrbA10 LYS 40 HD3 0.05 -0.03 0.00 -0.04 1.68 1.67 1nrbA10 LYS 40 HE2 0.06 -0.02 -0.03 -0.04 2.99 2.95 1nrbA10 LYS 40 HE3 0.03 0.02 -0.01 -0.04 2.99 2.98 1nrbA10 VAL 41 H -0.03 -0.02 -0.20 -0.55 8.24 7.43 1nrbA10 VAL 41 HA -0.12 0.11 0.83 -0.75 4.13 4.20 1nrbA10 VAL 41 HB 0.17 0.42 0.21 -0.04 2.12 2.88 1nrbA10 VAL 41 HG13 -0.26 -0.02 0.03 -0.04 0.97 0.67 1nrbA10 VAL 41 HG23 -0.01 -0.01 -0.42 -0.04 0.95 0.47 1nrbA10 SER 42 H 0.18 0.39 0.24 -0.55 8.46 8.72 1nrbA10 SER 42 HA -0.05 -0.10 0.43 -0.75 4.49 4.02 1nrbA10 SER 42 HB2 0.16 0.06 -0.08 -0.04 3.95 4.05 1nrbA10 SER 42 HB3 0.05 0.11 -0.05 -0.04 3.93 3.99 1nrbA10 CYS 43 H 0.19 0.48 0.17 -0.55 8.50 8.79 1nrbA10 CYS 43 HA 0.26 -0.07 0.51 -0.75 4.58 4.53 1nrbA10 CYS 43 HB2 0.26 0.20 0.09 -0.04 2.97 3.48 1nrbA10 CYS 43 HB3 0.16 -0.01 -0.02 -0.04 2.97 3.05 1nrbA10 TYR 44 H 0.09 0.40 0.16 -0.55 8.29 8.39 1nrbA10 TYR 44 HA -0.36 0.31 0.78 -0.75 4.56 4.54 1nrbA10 TYR 44 HB2 -0.02 -0.02 -0.23 -0.04 3.06 2.74 1nrbA10 TYR 44 HB3 -0.96 -0.20 0.11 -0.04 2.98 1.89 1nrbA10 TYR 44 HD2 -1.20 -0.01 -0.11 -0.04 7.15 5.80 1nrbA10 TYR 44 HE2 -0.79 -0.02 -0.08 -0.04 6.85 5.92 1nrbA10 CYS 45 H -0.50 0.41 0.26 -0.55 8.50 8.12 1nrbA10 CYS 45 HA -0.06 0.10 0.80 -0.75 4.58 4.66 1nrbA10 CYS 45 HB2 -0.21 0.02 0.02 -0.04 2.97 2.75 1nrbA10 CYS 45 HB3 -0.09 -0.03 -0.05 -0.04 2.97 2.76 1nrbA10 TYR 46 H 0.06 0.23 0.10 -0.55 8.29 8.13 1nrbA10 TYR 46 HA -0.07 0.04 0.82 -0.75 4.56 4.59 1nrbA10 TYR 46 HB2 -0.00 0.06 0.29 -0.04 3.06 3.37 1nrbA10 TYR 46 HB3 0.01 -0.02 0.09 -0.04 2.98 3.02 1nrbA10 TYR 46 HD2 0.01 0.09 -0.12 -0.04 7.15 7.08 1nrbA10 TYR 46 HE2 -0.14 -0.06 -0.06 -0.04 6.85 6.55 1nrbA10 GLY 47 H -0.05 0.19 -0.10 -0.55 8.43 7.93 1nrbA10 GLY 47 HA2 0.01 0.04 0.24 -0.51 4.01 3.79 1nrbA10 GLY 47 HA3 0.02 -0.06 0.97 -0.51 4.01 4.43 1nrbA10 LEU 48 H -0.07 0.06 0.19 -0.55 8.37 8.01 1nrbA10 LEU 48 HA -0.04 0.45 0.65 -0.75 4.35 4.66 1nrbA10 LEU 48 HB2 -0.09 0.12 0.08 -0.04 1.64 1.71 1nrbA10 LEU 48 HB3 -0.05 0.03 0.07 -0.04 1.64 1.64 1nrbA10 LEU 48 HG -0.11 -0.26 -0.10 -0.04 1.64 1.12 1nrbA10 LEU 48 HD13 -0.19 -0.04 -0.12 -0.04 0.93 0.53 1nrbA10 LEU 48 HD23 -0.05 0.04 -0.22 -0.04 0.89 0.62 1nrbA10 PRO 49 HA -0.02 0.06 0.39 -0.51 4.44 4.37 1nrbA10 PRO 49 HB2 -0.01 -0.11 -0.06 -0.04 2.28 2.06 1nrbA10 PRO 49 HB3 -0.01 0.01 0.13 -0.04 2.02 2.10 1nrbA10 PRO 49 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.07 1nrbA10 PRO 49 HG3 -0.01 0.08 0.14 -0.04 2.03 2.19 1nrbA10 PRO 49 HD2 -0.03 0.05 0.23 -0.04 3.68 3.89 1nrbA10 PRO 49 HD3 -0.02 0.41 0.36 -0.04 3.65 4.36 1nrbA10 ASP 50 H -0.01 0.11 0.16 -0.55 8.40 8.11 1nrbA10 ASP 50 HA -0.02 0.17 0.34 -0.75 4.63 4.37 1nrbA10 ASP 50 HB2 -0.01 -0.06 0.21 -0.04 2.71 2.81 1nrbA10 ASP 50 HB3 -0.01 -0.01 0.02 -0.04 2.70 2.66 1nrbA10 ASN 51 H -0.01 0.05 -0.04 -0.55 8.53 7.98 1nrbA10 ASN 51 HA -0.01 0.16 0.45 -0.75 4.76 4.60 1nrbA10 ASN 51 HB2 -0.01 0.01 0.08 -0.04 2.88 2.93 1nrbA10 ASN 51 HB3 -0.01 -0.05 0.07 -0.04 2.79 2.75 1nrbA10 ASN 51 HD21 -0.01 -0.01 -0.01 -0.04 7.03 6.97 1nrbA10 ASN 51 HD22 -0.00 -0.01 -0.05 -0.04 7.74 7.64 1nrbA10 SER 52 H -0.02 0.13 -1.27 -0.55 8.46 6.75 1nrbA10 SER 52 HA -0.01 -0.02 0.26 -0.75 4.49 3.97 1nrbA10 SER 52 HB2 -0.02 -0.09 0.05 -0.04 3.95 3.85 1nrbA10 SER 52 HB3 -0.03 0.24 -0.06 -0.04 3.93 4.03 1nrbA10 PRO 53 HA -0.01 0.02 0.41 -0.51 4.44 4.35 1nrbA10 PRO 53 HB2 -0.01 0.11 0.07 -0.04 2.28 2.41 1nrbA10 PRO 53 HB3 -0.01 -0.03 0.10 -0.04 2.02 2.03 1nrbA10 PRO 53 HG2 0.01 0.00 0.08 -0.04 2.03 2.08 1nrbA10 PRO 53 HG3 -0.00 -0.01 0.08 -0.04 2.03 2.06 1nrbA10 PRO 53 HD2 0.00 0.05 0.18 -0.04 3.68 3.87 1nrbA10 PRO 53 HD3 -0.00 0.16 0.17 -0.04 3.65 3.94 1nrbA10 THR 54 H -0.02 0.18 0.21 -0.55 8.28 8.11 1nrbA10 THR 54 HA -0.02 0.00 1.01 -0.75 4.39 4.63 1nrbA10 THR 54 HB -0.01 -0.09 0.01 -0.04 4.32 4.19 1nrbA10 THR 54 HG23 -0.06 0.08 -0.42 -0.04 1.22 0.78 1nrbA10 LYS 55 H 0.03 0.46 0.20 -0.55 8.42 8.56 1nrbA10 LYS 55 HA -0.04 -0.07 0.35 -0.75 4.32 3.81 1nrbA10 LYS 55 HB2 0.03 -0.03 0.22 -0.04 1.87 2.04 1nrbA10 LYS 55 HB3 -0.06 0.05 0.07 -0.04 1.79 1.81 1nrbA10 LYS 55 HG2 -0.08 -0.00 0.04 -0.04 1.46 1.37 1nrbA10 LYS 55 HG3 -0.14 -0.03 0.02 -0.04 1.46 1.28 1nrbA10 LYS 55 HD2 -0.18 -0.00 0.01 -0.04 1.69 1.48 1nrbA10 LYS 55 HD3 -0.09 0.02 0.04 -0.04 1.68 1.61 1nrbA10 LYS 55 HE2 -0.15 -0.06 0.03 -0.04 2.99 2.77 1nrbA10 LYS 55 HE3 -0.12 0.01 0.06 -0.04 2.99 2.90 1nrbA10 THR 56 H -0.03 -0.02 0.27 -0.55 8.28 7.96 1nrbA10 THR 56 HA -0.01 0.17 0.76 -0.75 4.39 4.56 1nrbA10 THR 56 HB -0.02 -0.16 0.23 -0.04 4.32 4.33 1nrbA10 THR 56 HG23 -0.01 -0.00 -0.06 -0.04 1.22 1.10 1nrbA10 SER 57 H -0.02 0.06 0.08 -0.55 8.46 8.03 1nrbA10 SER 57 HA -0.03 0.18 0.55 -0.75 4.49 4.45 1nrbA10 SER 57 HB2 -0.02 0.00 0.16 -0.04 3.95 4.05 1nrbA10 SER 57 HB3 -0.01 0.08 -0.23 -0.04 3.93 3.72 1nrbA10 GLY 58 H -0.04 0.22 0.10 -0.55 8.43 8.17 1nrbA10 GLY 58 HA2 -0.03 0.20 0.76 -0.51 4.01 4.43 1nrbA10 GLY 58 HA3 -0.03 0.01 0.29 -0.51 4.01 3.77 1nrbA10 LYS 59 H -0.04 0.17 -0.00 -0.55 8.42 8.00 1nrbA10 LYS 59 HA -0.06 0.21 0.82 -0.75 4.32 4.54 1nrbA10 LYS 59 HB2 -0.03 -0.03 0.11 -0.04 1.87 1.87 1nrbA10 LYS 59 HB3 -0.04 0.04 0.22 -0.04 1.79 1.97 1nrbA10 LYS 59 HG2 -0.05 0.05 0.00 -0.04 1.46 1.42 1nrbA10 LYS 59 HG3 -0.04 -0.05 -0.21 -0.04 1.46 1.12 1nrbA10 LYS 59 HD2 -0.03 -0.02 -0.03 -0.04 1.69 1.58 1nrbA10 LYS 59 HD3 -0.03 0.00 0.02 -0.04 1.68 1.63 1nrbA10 LYS 59 HE2 -0.04 0.02 -0.02 -0.04 2.99 2.90 1nrbA10 LYS 59 HE3 -0.03 -0.02 -0.01 -0.04 2.99 2.89 1nrbA10 CYS 60 H -0.06 0.18 -0.48 -0.55 8.50 7.60 1nrbA10 CYS 60 HA -0.06 0.04 -0.04 -0.75 4.58 3.76 1nrbA10 CYS 60 HB2 -0.07 -0.05 -0.12 -0.04 2.97 2.69 1nrbA10 CYS 60 HB3 -0.05 0.27 0.05 -0.04 2.97 3.19 1nrbA10 ASN 61 H -0.04 0.40 0.09 -0.55 8.53 8.44 1nrbA10 ASN 61 HA -0.03 0.28 0.88 -0.75 4.76 5.14 1nrbA10 ASN 61 HB2 -0.03 -0.06 0.01 -0.04 2.88 2.76 1nrbA10 ASN 61 HB3 -0.02 0.00 -0.17 -0.04 2.79 2.56 1nrbA10 ASN 61 HD21 -0.02 -0.00 -0.04 -0.04 7.03 6.93 1nrbA10 ASN 61 HD22 -0.02 -0.01 -0.07 -0.04 7.74 7.60 1nrbA10 PRO 62 HA -0.02 0.01 0.35 -0.51 4.44 4.27 1nrbA10 PRO 62 HB2 -0.01 0.03 0.19 -0.04 2.28 2.45 1nrbA10 PRO 62 HB3 -0.01 0.02 0.09 -0.04 2.02 2.07 1nrbA10 PRO 62 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1nrbA10 PRO 62 HG3 -0.01 0.05 0.08 -0.04 2.03 2.11 1nrbA10 PRO 62 HD2 -0.02 0.09 0.15 -0.04 3.68 3.87 1nrbA10 PRO 62 HD3 -0.02 0.28 0.20 -0.04 3.65 4.06 1nrbA10 ALA 63 H -0.02 0.25 0.28 -0.55 8.40 8.36 1nrbA10 ALA 63 HA -0.01 0.07 0.25 -0.75 4.34 3.89 1nrbA10 ALA 63 HB3 -0.01 -0.00 -0.21 -0.04 1.41 1.14