============================================================================= 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 -0.916 -1.967 4.642 -99.200 -91.000 TYR 14 0.840 -2.737 -1.230 -5.643 -99.200 -91.000 TYR 21 0.840 3.959 -6.955 -5.243 -99.200 -91.000 TYR 35 0.840 6.926 -3.479 5.852 -99.200 -91.000 TYR 37 0.840 2.664 -5.385 9.120 -99.200 -91.000 TRP 38 1.040 3.245 -12.211 4.011 -99.200 -91.000 TRP6 38 1.020 1.426 -12.951 2.637 -99.200 -91.000 TYR 44 0.840 3.141 0.594 6.089 -99.200 -91.000 TYR 46 0.840 7.530 2.532 5.711 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA13 LYS 1 HA -0.02 0.07 0.05 -0.75 4.32 3.67 1nrbA13 LYS 1 HB2 -0.00 -0.10 -0.05 -0.04 1.87 1.67 1nrbA13 LYS 1 HB3 -0.02 -0.30 -0.07 -0.04 1.79 1.36 1nrbA13 LYS 1 HG2 -0.01 0.14 0.08 -0.04 1.46 1.63 1nrbA13 LYS 1 HG3 -0.01 -0.03 -0.05 -0.04 1.46 1.33 1nrbA13 LYS 1 HD2 -0.00 -0.01 0.02 -0.04 1.69 1.65 1nrbA13 LYS 1 HD3 -0.00 -0.05 0.02 -0.04 1.68 1.61 1nrbA13 LYS 1 HE2 0.01 -0.01 0.01 -0.04 2.99 2.96 1nrbA13 LYS 1 HE3 0.00 -0.02 0.00 -0.04 2.99 2.94 1nrbA13 LYS 2 H -0.05 0.12 0.02 -0.55 8.42 7.97 1nrbA13 LYS 2 HA -0.03 -0.01 0.48 -0.75 4.32 4.00 1nrbA13 LYS 2 HB2 -0.04 0.14 -0.06 -0.04 1.87 1.87 1nrbA13 LYS 2 HB3 -0.07 0.11 -0.32 -0.04 1.79 1.47 1nrbA13 LYS 2 HG2 -0.08 -0.16 0.08 -0.04 1.46 1.26 1nrbA13 LYS 2 HG3 -0.05 -0.04 -0.00 -0.04 1.46 1.33 1nrbA13 LYS 2 HD2 -0.15 -0.16 -0.67 -0.04 1.69 0.66 1nrbA13 LYS 2 HD3 -0.12 0.08 -0.22 -0.04 1.68 1.37 1nrbA13 LYS 2 HE2 -0.07 -0.06 -0.11 -0.04 2.99 2.72 1nrbA13 LYS 2 HE3 -0.06 0.02 -0.08 -0.04 2.99 2.83 1nrbA13 ASP 3 H -0.09 0.16 0.18 -0.55 8.40 8.10 1nrbA13 ASP 3 HA -0.50 0.14 0.88 -0.75 4.63 4.39 1nrbA13 ASP 3 HB2 -0.19 -0.02 0.12 -0.04 2.71 2.58 1nrbA13 ASP 3 HB3 -1.15 0.13 0.24 -0.04 2.70 1.89 1nrbA13 GLY 4 H -1.01 0.31 0.35 -0.55 8.43 7.53 1nrbA13 GLY 4 HA2 -0.56 0.02 0.34 -0.51 4.01 3.30 1nrbA13 GLY 4 HA3 -0.34 0.17 0.35 -0.51 4.01 3.68 1nrbA13 TYR 5 H -0.20 0.19 0.10 -0.55 8.29 7.83 1nrbA13 TYR 5 HA -0.19 0.29 0.70 -0.75 4.56 4.61 1nrbA13 TYR 5 HB2 -0.08 -0.06 0.15 -0.04 3.06 3.02 1nrbA13 TYR 5 HB3 -0.12 0.02 -0.09 -0.04 2.98 2.75 1nrbA13 TYR 5 HD2 -0.02 0.10 -0.29 -0.04 7.15 6.89 1nrbA13 TYR 5 HE2 0.03 0.06 -0.08 -0.04 6.85 6.81 1nrbA13 PRO 6 HA -0.18 0.12 0.30 -0.51 4.44 4.17 1nrbA13 PRO 6 HB2 -0.31 -0.05 0.01 -0.04 2.28 1.90 1nrbA13 PRO 6 HB3 -0.12 0.10 0.01 -0.04 2.02 1.97 1nrbA13 PRO 6 HG2 -0.08 -0.04 0.08 -0.04 2.03 1.95 1nrbA13 PRO 6 HG3 -0.13 0.04 0.03 -0.04 2.03 1.94 1nrbA13 PRO 6 HD2 -0.07 0.15 0.32 -0.04 3.68 4.03 1nrbA13 PRO 6 HD3 -0.22 0.42 0.37 -0.04 3.65 4.18 1nrbA13 VAL 7 H -0.18 0.48 0.33 -0.55 8.24 8.32 1nrbA13 VAL 7 HA -0.43 0.31 0.60 -0.75 4.13 3.85 1nrbA13 VAL 7 HB -0.09 -0.38 -0.38 -0.04 2.12 1.23 1nrbA13 VAL 7 HG13 -0.10 -0.01 -0.48 -0.04 0.97 0.34 1nrbA13 VAL 7 HG23 -0.07 0.04 -0.21 -0.04 0.95 0.67 1nrbA13 ASP 8 H -0.06 0.36 0.15 -0.55 8.40 8.30 1nrbA13 ASP 8 HA 0.14 0.17 0.34 -0.75 4.63 4.53 1nrbA13 ASP 8 HB2 0.12 -0.04 0.21 -0.04 2.71 2.96 1nrbA13 ASP 8 HB3 0.34 0.12 0.15 -0.04 2.70 3.28 1nrbA13 SER 9 H 0.05 0.15 0.13 -0.55 8.46 8.25 1nrbA13 SER 9 HA 0.01 0.21 0.49 -0.75 4.49 4.45 1nrbA13 SER 9 HB2 0.01 0.03 0.14 -0.04 3.95 4.10 1nrbA13 SER 9 HB3 0.02 0.05 0.12 -0.04 3.93 4.08 1nrbA13 GLY 10 H 0.02 -0.09 -0.79 -0.55 8.43 7.03 1nrbA13 GLY 10 HA2 0.01 0.28 0.78 -0.51 4.01 4.57 1nrbA13 GLY 10 HA3 0.01 -0.04 0.14 -0.51 4.01 3.62 1nrbA13 ASN 11 H -0.01 0.31 -0.38 -0.55 8.53 7.91 1nrbA13 ASN 11 HA -0.04 0.11 0.06 -0.75 4.76 4.14 1nrbA13 ASN 11 HB2 -0.01 0.08 -0.64 -0.04 2.88 2.27 1nrbA13 ASN 11 HB3 -0.01 -0.01 0.20 -0.04 2.79 2.92 1nrbA13 ASN 11 HD21 -0.01 0.01 -0.13 -0.04 7.03 6.85 1nrbA13 ASN 11 HD22 -0.01 -0.16 -0.07 -0.04 7.74 7.46 1nrbA13 CYS 12 H -0.02 -0.03 -0.18 -0.55 8.50 7.71 1nrbA13 CYS 12 HA -0.03 0.18 0.87 -0.75 4.58 4.85 1nrbA13 CYS 12 HB2 0.05 -0.14 0.06 -0.04 2.97 2.90 1nrbA13 CYS 12 HB3 0.04 0.11 -0.03 -0.04 2.97 3.05 1nrbA13 LYS 13 H -0.08 0.14 0.01 -0.55 8.42 7.94 1nrbA13 LYS 13 HA -0.31 0.33 0.23 -0.75 4.32 3.81 1nrbA13 LYS 13 HB2 -0.14 0.02 -0.16 -0.04 1.87 1.54 1nrbA13 LYS 13 HB3 -0.08 -0.02 -0.07 -0.04 1.79 1.58 1nrbA13 LYS 13 HG2 -0.11 -0.09 0.04 -0.04 1.46 1.26 1nrbA13 LYS 13 HG3 -0.28 0.16 -0.22 -0.04 1.46 1.08 1nrbA13 LYS 13 HD2 -0.10 0.01 0.00 -0.04 1.69 1.56 1nrbA13 LYS 13 HD3 -0.08 -0.10 0.11 -0.04 1.68 1.56 1nrbA13 LYS 13 HE2 -0.20 0.14 0.02 -0.04 2.99 2.91 1nrbA13 LYS 13 HE3 -0.18 0.02 0.04 -0.04 2.99 2.83 1nrbA13 TYR 14 H -0.47 0.38 0.24 -0.55 8.29 7.90 1nrbA13 TYR 14 HA -0.01 0.01 0.61 -0.75 4.56 4.42 1nrbA13 TYR 14 HB2 -0.05 -0.01 0.18 -0.04 3.06 3.15 1nrbA13 TYR 14 HB3 0.03 -0.04 0.11 -0.04 2.98 3.04 1nrbA13 TYR 14 HD2 -0.03 -0.01 -0.06 -0.04 7.15 7.02 1nrbA13 TYR 14 HE2 -0.02 -0.06 -0.03 -0.04 6.85 6.71 1nrbA13 GLU 15 H 0.12 0.06 0.18 -0.55 8.60 8.42 1nrbA13 GLU 15 HA -0.08 0.19 0.39 -0.75 4.29 4.04 1nrbA13 GLU 15 HB2 -0.06 -0.05 0.12 -0.04 2.09 2.06 1nrbA13 GLU 15 HB3 -0.01 0.08 0.13 -0.04 1.99 2.15 1nrbA13 GLU 15 HG2 0.06 0.03 0.12 -0.04 2.34 2.50 1nrbA13 GLU 15 HG3 0.12 -0.05 -0.09 -0.04 2.34 2.28 1nrbA13 CYS 16 H -0.27 0.27 0.10 -0.55 8.50 8.05 1nrbA13 CYS 16 HA 0.40 0.12 0.47 -0.75 4.58 4.82 1nrbA13 CYS 16 HB2 -0.10 -0.11 -0.10 -0.04 2.97 2.62 1nrbA13 CYS 16 HB3 -0.13 0.14 -0.59 -0.04 2.97 2.35 1nrbA13 LEU 17 H 0.18 0.07 0.03 -0.55 8.37 8.10 1nrbA13 LEU 17 HA -0.19 0.18 0.67 -0.75 4.35 4.26 1nrbA13 LEU 17 HB2 0.02 -0.11 0.06 -0.04 1.64 1.57 1nrbA13 LEU 17 HB3 0.16 0.03 0.01 -0.04 1.64 1.80 1nrbA13 LEU 17 HG -0.09 -0.11 -0.87 -0.04 1.64 0.53 1nrbA13 LEU 17 HD13 -0.02 0.00 -0.07 -0.04 0.93 0.80 1nrbA13 LEU 17 HD23 0.16 0.03 0.12 -0.04 0.89 1.15 1nrbA13 LYS 18 H 0.16 0.10 0.20 -0.55 8.42 8.32 1nrbA13 LYS 18 HA 0.14 0.30 0.97 -0.75 4.32 4.98 1nrbA13 LYS 18 HB2 0.11 0.07 0.14 -0.04 1.87 2.15 1nrbA13 LYS 18 HB3 0.12 -0.22 0.07 -0.04 1.79 1.71 1nrbA13 LYS 18 HG2 0.08 0.02 0.08 -0.04 1.46 1.61 1nrbA13 LYS 18 HG3 0.11 0.06 0.16 -0.04 1.46 1.76 1nrbA13 LYS 18 HD2 0.10 -0.01 -0.08 -0.04 1.69 1.66 1nrbA13 LYS 18 HD3 0.07 0.03 0.01 -0.04 1.68 1.75 1nrbA13 LYS 18 HE2 0.07 0.04 0.00 -0.04 2.99 3.06 1nrbA13 LYS 18 HE3 0.07 -0.00 0.03 -0.04 2.99 3.05 1nrbA13 ASP 19 H 0.12 0.28 0.22 -0.55 8.40 8.48 1nrbA13 ASP 19 HA 0.14 -0.10 0.48 -0.75 4.63 4.40 1nrbA13 ASP 19 HB2 0.13 0.06 0.21 -0.04 2.71 3.06 1nrbA13 ASP 19 HB3 0.09 0.01 0.16 -0.04 2.70 2.93 1nrbA13 ASP 20 H 0.09 0.04 -0.27 -0.55 8.40 7.72 1nrbA13 ASP 20 HA 0.06 0.15 0.48 -0.75 4.63 4.57 1nrbA13 ASP 20 HB2 0.06 0.10 0.05 -0.04 2.71 2.88 1nrbA13 ASP 20 HB3 0.07 -0.01 0.09 -0.04 2.70 2.81 1nrbA13 TYR 21 H 0.18 0.04 -0.21 -0.55 8.29 7.75 1nrbA13 TYR 21 HA 0.01 0.08 0.38 -0.75 4.56 4.27 1nrbA13 TYR 21 HB2 0.00 -0.01 0.15 -0.04 3.06 3.16 1nrbA13 TYR 21 HB3 -0.01 -0.03 0.20 -0.04 2.98 3.10 1nrbA13 TYR 21 HD2 -0.04 -0.22 0.11 -0.04 7.15 6.96 1nrbA13 TYR 21 HE2 -0.04 0.13 -0.14 -0.04 6.85 6.75 1nrbA13 CYS 22 H -0.00 0.22 -0.62 -0.55 8.50 7.55 1nrbA13 CYS 22 HA -0.37 0.07 0.51 -0.75 4.58 4.04 1nrbA13 CYS 22 HB2 -0.00 0.12 -0.12 -0.04 2.97 2.92 1nrbA13 CYS 22 HB3 -0.09 0.18 -0.37 -0.04 2.97 2.65 1nrbA13 ASN 23 H 0.02 0.53 0.18 -0.55 8.53 8.71 1nrbA13 ASN 23 HA 0.02 -0.07 0.31 -0.75 4.76 4.27 1nrbA13 ASN 23 HB2 0.05 0.09 0.26 -0.04 2.88 3.25 1nrbA13 ASN 23 HB3 0.03 -0.01 0.10 -0.04 2.79 2.87 1nrbA13 ASN 23 HD21 0.02 0.05 0.03 -0.04 7.03 7.09 1nrbA13 ASN 23 HD22 0.03 -0.05 -0.04 -0.04 7.74 7.64 1nrbA13 ASP 24 H -0.01 0.29 -0.92 -0.55 8.40 7.22 1nrbA13 ASP 24 HA 0.01 0.05 0.44 -0.75 4.63 4.37 1nrbA13 ASP 24 HB2 0.05 0.01 0.05 -0.04 2.71 2.78 1nrbA13 ASP 24 HB3 0.05 0.01 0.16 -0.04 2.70 2.87 1nrbA13 LEU 25 H -0.11 0.44 0.13 -0.55 8.37 8.27 1nrbA13 LEU 25 HA -0.03 -0.03 0.38 -0.75 4.35 3.92 1nrbA13 LEU 25 HB2 -0.25 -0.03 0.20 -0.04 1.64 1.52 1nrbA13 LEU 25 HB3 -0.37 0.01 0.28 -0.04 1.64 1.52 1nrbA13 LEU 25 HG 0.03 -0.02 -0.18 -0.04 1.64 1.44 1nrbA13 LEU 25 HD13 0.05 -0.02 0.03 -0.04 0.93 0.95 1nrbA13 LEU 25 HD23 -0.03 -0.00 -0.02 -0.04 0.89 0.80 1nrbA13 CYS 26 H -0.12 0.50 -0.13 -0.55 8.50 8.21 1nrbA13 CYS 26 HA -0.06 -0.00 0.21 -0.75 4.58 3.97 1nrbA13 CYS 26 HB2 -0.04 0.19 -0.37 -0.04 2.97 2.71 1nrbA13 CYS 26 HB3 -0.04 -0.13 -0.29 -0.04 2.97 2.47 1nrbA13 LEU 27 H -0.02 0.42 -0.58 -0.55 8.37 7.64 1nrbA13 LEU 27 HA -0.00 0.08 0.51 -0.75 4.35 4.18 1nrbA13 LEU 27 HB2 -0.00 0.22 0.41 -0.04 1.64 2.23 1nrbA13 LEU 27 HB3 0.00 -0.15 0.05 -0.04 1.64 1.50 1nrbA13 LEU 27 HG 0.01 -0.01 0.09 -0.04 1.64 1.69 1nrbA13 LEU 27 HD13 0.01 -0.07 -0.01 -0.04 0.93 0.82 1nrbA13 LEU 27 HD23 0.01 -0.04 0.12 -0.04 0.89 0.94 1nrbA13 GLU 28 H -0.01 0.58 -0.07 -0.55 8.60 8.56 1nrbA13 GLU 28 HA 0.00 -0.00 0.47 -0.75 4.29 4.01 1nrbA13 GLU 28 HB2 0.00 0.15 0.20 -0.04 2.09 2.40 1nrbA13 GLU 28 HB3 0.01 -0.06 0.02 -0.04 1.99 1.91 1nrbA13 GLU 28 HG2 0.00 -0.00 0.01 -0.04 2.34 2.31 1nrbA13 GLU 28 HG3 0.00 -0.07 0.01 -0.04 2.34 2.24 1nrbA13 ARG 29 H -0.01 0.42 -0.45 -0.55 8.46 7.87 1nrbA13 ARG 29 HA 0.01 0.06 0.57 -0.75 4.34 4.23 1nrbA13 ARG 29 HB2 -0.01 0.04 0.02 -0.04 1.90 1.90 1nrbA13 ARG 29 HB3 -0.04 -0.03 -0.01 -0.04 1.80 1.67 1nrbA13 ARG 29 HG2 -0.01 -0.05 -0.04 -0.04 1.67 1.53 1nrbA13 ARG 29 HG3 0.04 0.02 -0.02 -0.04 1.67 1.67 1nrbA13 ARG 29 HD2 0.08 0.08 -0.17 -0.04 3.22 3.16 1nrbA13 ARG 29 HD3 0.23 -0.05 -0.10 -0.04 3.22 3.26 1nrbA13 LYS 30 H -0.01 0.34 -0.63 -0.55 8.42 7.56 1nrbA13 LYS 30 HA -0.01 0.01 0.26 -0.75 4.32 3.83 1nrbA13 LYS 30 HB2 -0.01 -0.07 -0.30 -0.04 1.87 1.45 1nrbA13 LYS 30 HB3 -0.02 0.08 0.51 -0.04 1.79 2.32 1nrbA13 LYS 30 HG2 -0.01 -0.03 0.05 -0.04 1.46 1.42 1nrbA13 LYS 30 HG3 -0.01 -0.09 0.05 -0.04 1.46 1.37 1nrbA13 LYS 30 HD2 -0.02 0.14 0.24 -0.04 1.69 2.01 1nrbA13 LYS 30 HD3 -0.01 -0.05 0.04 -0.04 1.68 1.62 1nrbA13 LYS 30 HE2 -0.01 -0.06 0.02 -0.04 2.99 2.90 1nrbA13 LYS 30 HE3 -0.01 -0.07 0.04 -0.04 2.99 2.92 1nrbA13 ALA 31 H -0.01 0.26 0.09 -0.55 8.40 8.19 1nrbA13 ALA 31 HA -0.01 0.12 0.62 -0.75 4.34 4.32 1nrbA13 ALA 31 HB3 -0.03 -0.07 -0.37 -0.04 1.41 0.90 1nrbA13 ASP 32 H 0.03 0.46 0.32 -0.55 8.40 8.67 1nrbA13 ASP 32 HA 0.01 0.11 0.61 -0.75 4.63 4.61 1nrbA13 ASP 32 HB2 0.02 0.04 0.20 -0.04 2.71 2.92 1nrbA13 ASP 32 HB3 0.02 -0.02 0.07 -0.04 2.70 2.74 1nrbA13 LYS 33 H 0.08 0.38 0.17 -0.55 8.42 8.50 1nrbA13 LYS 33 HA 0.06 0.14 0.67 -0.75 4.32 4.43 1nrbA13 LYS 33 HB2 -0.00 -0.05 -0.08 -0.04 1.87 1.70 1nrbA13 LYS 33 HB3 0.00 0.07 0.01 -0.04 1.79 1.83 1nrbA13 LYS 33 HG2 -0.02 0.04 -0.16 -0.04 1.46 1.28 1nrbA13 LYS 33 HG3 0.05 0.00 0.07 -0.04 1.46 1.55 1nrbA13 LYS 33 HD2 -0.13 -0.03 -0.01 -0.04 1.69 1.48 1nrbA13 LYS 33 HD3 -0.28 -0.02 -0.10 -0.04 1.68 1.23 1nrbA13 LYS 33 HE2 -0.16 -0.01 -0.05 -0.04 2.99 2.73 1nrbA13 LYS 33 HE3 -0.07 0.02 -0.05 -0.04 2.99 2.86 1nrbA13 GLY 34 H 0.12 0.23 0.14 -0.55 8.43 8.38 1nrbA13 GLY 34 HA2 0.48 0.02 0.50 -0.51 4.01 4.50 1nrbA13 GLY 34 HA3 0.09 0.07 0.36 -0.51 4.01 4.02 1nrbA13 TYR 35 H 0.34 0.21 0.11 -0.55 8.29 8.40 1nrbA13 TYR 35 HA 0.06 0.22 1.04 -0.75 4.56 5.13 1nrbA13 TYR 35 HB2 0.06 -0.15 0.17 -0.04 3.06 3.10 1nrbA13 TYR 35 HB3 0.08 0.04 -0.06 -0.04 2.98 3.00 1nrbA13 TYR 35 HD2 0.24 0.01 -0.17 -0.04 7.15 7.19 1nrbA13 TYR 35 HE2 0.06 0.02 -0.14 -0.04 6.85 6.75 1nrbA13 CYS 36 H 0.24 0.10 0.05 -0.55 8.50 8.34 1nrbA13 CYS 36 HA -0.15 0.16 0.74 -0.75 4.58 4.58 1nrbA13 CYS 36 HB2 -0.03 -0.04 -0.34 -0.04 2.97 2.52 1nrbA13 CYS 36 HB3 0.05 -0.02 -0.17 -0.04 2.97 2.79 1nrbA13 TYR 37 H -0.10 0.34 0.22 -0.55 8.29 8.20 1nrbA13 TYR 37 HA 0.21 0.04 0.64 -0.75 4.56 4.69 1nrbA13 TYR 37 HB2 -0.29 -0.05 0.06 -0.04 3.06 2.74 1nrbA13 TYR 37 HB3 0.19 0.04 0.17 -0.04 2.98 3.33 1nrbA13 TYR 37 HD2 0.01 -0.03 -0.09 -0.04 7.15 7.00 1nrbA13 TYR 37 HE2 0.06 -0.01 -0.07 -0.04 6.85 6.79 1nrbA13 TRP 38 H 0.55 0.20 0.09 -0.55 7.97 8.27 1nrbA13 TRP 38 HA 0.08 0.08 0.31 -0.75 4.62 4.33 1nrbA13 TRP 38 HB2 0.18 0.05 0.21 -0.04 3.23 3.62 1nrbA13 TRP 38 HB3 0.08 -0.10 0.21 -0.04 3.23 3.39 1nrbA13 TRP 38 HD1 0.12 0.02 0.06 -0.04 7.22 7.37 1nrbA13 TRP 38 HE1 0.08 0.05 0.07 -0.04 10.20 10.36 1nrbA13 TRP 38 HE3 0.02 -0.15 -0.02 -0.04 7.59 7.40 1nrbA13 TRP 38 HZ2 0.04 -0.04 0.08 -0.04 7.44 7.48 1nrbA13 TRP 38 HZ3 0.01 0.01 0.01 -0.04 7.13 7.12 1nrbA13 TRP 38 HH2 0.02 -0.01 0.03 -0.04 7.19 7.20 1nrbA13 GLY 39 H 0.39 0.12 0.08 -0.55 8.43 8.47 1nrbA13 GLY 39 HA2 0.08 0.02 0.29 -0.51 4.01 3.88 1nrbA13 GLY 39 HA3 -0.07 0.06 0.23 -0.51 4.01 3.72 1nrbA13 LYS 40 H 0.33 -0.17 -0.84 -0.55 8.42 7.19 1nrbA13 LYS 40 HA 0.18 -0.07 0.24 -0.75 4.32 3.92 1nrbA13 LYS 40 HB2 0.00 0.21 0.20 -0.04 1.87 2.24 1nrbA13 LYS 40 HB3 0.04 -0.02 0.14 -0.04 1.79 1.91 1nrbA13 LYS 40 HG2 0.10 -0.05 -0.08 -0.04 1.46 1.39 1nrbA13 LYS 40 HG3 0.05 -0.08 -0.49 -0.04 1.46 0.89 1nrbA13 LYS 40 HD2 0.01 -0.02 -0.06 -0.04 1.69 1.58 1nrbA13 LYS 40 HD3 0.02 0.05 -0.01 -0.04 1.68 1.69 1nrbA13 LYS 40 HE2 0.03 0.02 -0.00 -0.04 2.99 3.00 1nrbA13 LYS 40 HE3 0.04 -0.03 -0.02 -0.04 2.99 2.94 1nrbA13 VAL 41 H -0.06 0.19 -0.02 -0.55 8.24 7.79 1nrbA13 VAL 41 HA -0.30 0.15 0.87 -0.75 4.13 4.09 1nrbA13 VAL 41 HB -1.03 -0.16 0.14 -0.04 2.12 1.02 1nrbA13 VAL 41 HG13 -0.33 -0.01 0.01 -0.04 0.97 0.60 1nrbA13 VAL 41 HG23 -0.31 0.06 -0.33 -0.04 0.95 0.32 1nrbA13 SER 42 H -0.47 0.35 0.20 -0.55 8.46 7.99 1nrbA13 SER 42 HA -0.21 -0.11 0.31 -0.75 4.49 3.72 1nrbA13 SER 42 HB2 -0.60 -0.15 -0.48 -0.04 3.95 2.67 1nrbA13 SER 42 HB3 -0.07 0.03 0.05 -0.04 3.93 3.90 1nrbA13 CYS 43 H -0.04 0.70 0.07 -0.55 8.50 8.68 1nrbA13 CYS 43 HA -0.12 -0.12 0.59 -0.75 4.58 4.17 1nrbA13 CYS 43 HB2 -0.14 0.20 0.16 -0.04 2.97 3.14 1nrbA13 CYS 43 HB3 -0.17 -0.01 0.03 -0.04 2.97 2.78 1nrbA13 TYR 44 H -0.13 0.03 0.42 -0.55 8.29 8.05 1nrbA13 TYR 44 HA -0.39 0.12 0.41 -0.75 4.56 3.95 1nrbA13 TYR 44 HB2 -0.53 -0.05 0.10 -0.04 3.06 2.53 1nrbA13 TYR 44 HB3 -0.84 -0.19 0.02 -0.04 2.98 1.93 1nrbA13 TYR 44 HD2 -0.87 -0.05 -0.15 -0.04 7.15 6.05 1nrbA13 TYR 44 HE2 -0.61 -0.00 -0.06 -0.04 6.85 6.13 1nrbA13 CYS 45 H -1.00 0.34 0.37 -0.55 8.50 7.66 1nrbA13 CYS 45 HA -0.11 0.07 0.96 -0.75 4.58 4.75 1nrbA13 CYS 45 HB2 -0.31 0.05 0.04 -0.04 2.97 2.70 1nrbA13 CYS 45 HB3 -0.14 -0.04 -0.04 -0.04 2.97 2.71 1nrbA13 TYR 46 H 0.04 0.28 0.13 -0.55 8.29 8.18 1nrbA13 TYR 46 HA -0.13 0.07 0.84 -0.75 4.56 4.58 1nrbA13 TYR 46 HB2 -0.00 0.12 0.28 -0.04 3.06 3.41 1nrbA13 TYR 46 HB3 -0.01 -0.02 0.05 -0.04 2.98 2.96 1nrbA13 TYR 46 HD2 0.07 0.10 -0.13 -0.04 7.15 7.15 1nrbA13 TYR 46 HE2 0.46 -0.07 -0.11 -0.04 6.85 7.09 1nrbA13 GLY 47 H -0.06 0.30 -0.03 -0.55 8.43 8.10 1nrbA13 GLY 47 HA2 0.00 0.02 0.32 -0.51 4.01 3.85 1nrbA13 GLY 47 HA3 0.01 -0.04 1.01 -0.51 4.01 4.48 1nrbA13 LEU 48 H -0.10 0.04 0.15 -0.55 8.37 7.91 1nrbA13 LEU 48 HA -0.05 0.30 0.40 -0.75 4.35 4.25 1nrbA13 LEU 48 HB2 -0.13 0.08 -0.02 -0.04 1.64 1.54 1nrbA13 LEU 48 HB3 -0.09 0.05 -0.01 -0.04 1.64 1.55 1nrbA13 LEU 48 HG -0.17 -0.21 -0.08 -0.04 1.64 1.14 1nrbA13 LEU 48 HD13 -0.20 -0.00 -0.13 -0.04 0.93 0.55 1nrbA13 LEU 48 HD23 -0.08 0.05 -0.36 -0.04 0.89 0.46 1nrbA13 PRO 49 HA -0.02 0.07 0.40 -0.51 4.44 4.38 1nrbA13 PRO 49 HB2 -0.02 -0.14 -0.07 -0.04 2.28 2.00 1nrbA13 PRO 49 HB3 -0.02 0.02 0.11 -0.04 2.02 2.10 1nrbA13 PRO 49 HG2 -0.03 -0.02 0.07 -0.04 2.03 2.02 1nrbA13 PRO 49 HG3 -0.02 0.06 0.11 -0.04 2.03 2.14 1nrbA13 PRO 49 HD2 -0.05 0.07 0.21 -0.04 3.68 3.87 1nrbA13 PRO 49 HD3 -0.03 0.36 0.33 -0.04 3.65 4.27 1nrbA13 ASP 50 H -0.02 0.14 0.14 -0.55 8.40 8.11 1nrbA13 ASP 50 HA -0.03 0.17 0.27 -0.75 4.63 4.28 1nrbA13 ASP 50 HB2 -0.02 -0.08 0.19 -0.04 2.71 2.76 1nrbA13 ASP 50 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.62 1nrbA13 ASN 51 H -0.02 0.04 -0.08 -0.55 8.53 7.93 1nrbA13 ASN 51 HA -0.02 0.09 0.32 -0.75 4.76 4.40 1nrbA13 ASN 51 HB2 -0.01 0.00 0.07 -0.04 2.88 2.90 1nrbA13 ASN 51 HB3 -0.01 -0.04 0.06 -0.04 2.79 2.76 1nrbA13 ASN 51 HD21 -0.01 -0.02 -0.03 -0.04 7.03 6.93 1nrbA13 ASN 51 HD22 -0.01 0.00 -0.07 -0.04 7.74 7.62 1nrbA13 SER 52 H -0.03 0.08 -1.25 -0.55 8.46 6.71 1nrbA13 SER 52 HA -0.03 -0.02 0.27 -0.75 4.49 3.96 1nrbA13 SER 52 HB2 -0.04 -0.01 0.04 -0.04 3.95 3.90 1nrbA13 SER 52 HB3 -0.06 -0.03 -0.11 -0.04 3.93 3.69 1nrbA13 PRO 53 HA -0.03 0.04 0.34 -0.51 4.44 4.28 1nrbA13 PRO 53 HB2 -0.03 0.12 0.19 -0.04 2.28 2.52 1nrbA13 PRO 53 HB3 -0.02 -0.03 0.10 -0.04 2.02 2.02 1nrbA13 PRO 53 HG2 -0.01 -0.01 0.08 -0.04 2.03 2.04 1nrbA13 PRO 53 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1nrbA13 PRO 53 HD2 -0.02 0.02 0.16 -0.04 3.68 3.79 1nrbA13 PRO 53 HD3 -0.02 0.24 0.22 -0.04 3.65 4.05 1nrbA13 THR 54 H -0.05 0.28 0.27 -0.55 8.28 8.22 1nrbA13 THR 54 HA -0.09 -0.00 0.90 -0.75 4.39 4.44 1nrbA13 THR 54 HB -0.11 -0.14 -0.20 -0.04 4.32 3.82 1nrbA13 THR 54 HG23 -0.11 0.07 -0.40 -0.04 1.22 0.74 1nrbA13 LYS 55 H -0.02 0.53 0.13 -0.55 8.42 8.51 1nrbA13 LYS 55 HA -0.00 -0.05 0.24 -0.75 4.32 3.75 1nrbA13 LYS 55 HB2 0.16 -0.12 0.21 -0.04 1.87 2.08 1nrbA13 LYS 55 HB3 0.11 0.06 0.05 -0.04 1.79 1.97 1nrbA13 LYS 55 HG2 0.00 -0.03 -0.03 -0.04 1.46 1.37 1nrbA13 LYS 55 HG3 0.06 -0.02 0.01 -0.04 1.46 1.47 1nrbA13 LYS 55 HD2 -0.01 0.06 0.02 -0.04 1.69 1.73 1nrbA13 LYS 55 HD3 0.01 -0.03 -0.09 -0.04 1.68 1.54 1nrbA13 LYS 55 HE2 -0.02 -0.03 -0.17 -0.04 2.99 2.73 1nrbA13 LYS 55 HE3 -0.04 -0.20 -0.16 -0.04 2.99 2.55 1nrbA13 THR 56 H -0.01 0.01 0.16 -0.55 8.28 7.89 1nrbA13 THR 56 HA -0.00 0.15 0.61 -0.75 4.39 4.39 1nrbA13 THR 56 HB -0.01 -0.16 0.19 -0.04 4.32 4.30 1nrbA13 THR 56 HG23 -0.00 0.00 -0.06 -0.04 1.22 1.12 1nrbA13 SER 57 H -0.00 0.11 -0.01 -0.55 8.46 8.01 1nrbA13 SER 57 HA 0.01 0.19 0.69 -0.75 4.49 4.63 1nrbA13 SER 57 HB2 0.00 -0.01 0.13 -0.04 3.95 4.03 1nrbA13 SER 57 HB3 0.00 0.06 -0.16 -0.04 3.93 3.79 1nrbA13 GLY 58 H 0.00 0.28 0.00 -0.55 8.43 8.17 1nrbA13 GLY 58 HA2 -0.00 0.07 0.39 -0.51 4.01 3.96 1nrbA13 GLY 58 HA3 -0.00 0.06 0.37 -0.51 4.01 3.93 1nrbA13 LYS 59 H -0.01 0.19 0.16 -0.55 8.42 8.21 1nrbA13 LYS 59 HA -0.02 0.18 0.93 -0.75 4.32 4.66 1nrbA13 LYS 59 HB2 -0.01 0.08 -0.03 -0.04 1.87 1.87 1nrbA13 LYS 59 HB3 -0.02 0.03 0.01 -0.04 1.79 1.78 1nrbA13 LYS 59 HG2 -0.01 -0.01 0.07 -0.04 1.46 1.47 1nrbA13 LYS 59 HG3 -0.01 0.03 -0.04 -0.04 1.46 1.40 1nrbA13 LYS 59 HD2 -0.01 0.07 -0.23 -0.04 1.69 1.48 1nrbA13 LYS 59 HD3 -0.01 -0.11 -0.05 -0.04 1.68 1.47 1nrbA13 LYS 59 HE2 -0.00 0.00 -0.04 -0.04 2.99 2.91 1nrbA13 LYS 59 HE3 -0.00 0.01 -0.02 -0.04 2.99 2.94 1nrbA13 CYS 60 H -0.02 0.08 0.15 -0.55 8.50 8.16 1nrbA13 CYS 60 HA -0.01 0.20 0.27 -0.75 4.58 4.29 1nrbA13 CYS 60 HB2 -0.02 -0.07 0.20 -0.04 2.97 3.04 1nrbA13 CYS 60 HB3 -0.01 -0.01 0.21 -0.04 2.97 3.11 1nrbA13 ASN 61 H -0.00 0.25 0.16 -0.55 8.53 8.39 1nrbA13 ASN 61 HA -0.00 0.15 0.93 -0.75 4.76 5.09 1nrbA13 ASN 61 HB2 -0.00 0.06 0.10 -0.04 2.88 3.00 1nrbA13 ASN 61 HB3 -0.00 -0.04 0.27 -0.04 2.79 2.98 1nrbA13 ASN 61 HD21 -0.00 -0.04 0.04 -0.04 7.03 6.99 1nrbA13 ASN 61 HD22 -0.00 -0.04 0.02 -0.04 7.74 7.67 1nrbA13 PRO 62 HA 0.01 0.01 0.31 -0.51 4.44 4.26 1nrbA13 PRO 62 HB2 0.01 -0.00 -0.05 -0.04 2.28 2.19 1nrbA13 PRO 62 HB3 0.01 -0.03 0.06 -0.04 2.02 2.02 1nrbA13 PRO 62 HG2 0.01 0.03 0.00 -0.04 2.03 2.03 1nrbA13 PRO 62 HG3 0.01 -0.00 -0.02 -0.04 2.03 1.97 1nrbA13 PRO 62 HD2 0.00 0.14 0.17 -0.04 3.68 3.95 1nrbA13 PRO 62 HD3 0.00 0.18 -0.52 -0.04 3.65 3.27 1nrbA13 ALA 63 H 0.01 0.04 0.05 -0.55 8.40 7.95 1nrbA13 ALA 63 HA 0.00 0.20 0.34 -0.75 4.34 4.13 1nrbA13 ALA 63 HB3 0.00 0.00 0.08 -0.04 1.41 1.46