============================================================================= 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 -1.221 -1.197 5.487 -99.200 -91.000 TYR 14 0.840 -1.659 -0.171 -5.274 -99.200 -91.000 TYR 21 0.840 3.636 -5.849 -5.875 -99.200 -91.000 TYR 35 0.840 7.054 -3.505 6.338 -99.200 -91.000 TYR 37 0.840 2.021 -6.531 9.808 -99.200 -91.000 TRP 38 1.040 3.724 -12.699 5.579 -99.200 -91.000 TRP6 38 1.020 2.399 -14.686 5.397 -99.200 -91.000 TYR 44 0.840 3.043 0.522 6.376 -99.200 -91.000 TYR 46 0.840 7.552 2.454 6.138 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA6 LYS 1 HA -0.01 0.11 0.11 -0.75 4.32 3.78 1nrbA6 LYS 1 HB2 0.01 -0.08 -0.07 -0.04 1.87 1.69 1nrbA6 LYS 1 HB3 0.01 -0.08 -0.06 -0.04 1.79 1.61 1nrbA6 LYS 1 HG2 -0.00 0.18 -0.08 -0.04 1.46 1.51 1nrbA6 LYS 1 HG3 0.00 -0.09 0.00 -0.04 1.46 1.34 1nrbA6 LYS 1 HD2 0.01 -0.04 -0.02 -0.04 1.69 1.60 1nrbA6 LYS 1 HD3 0.01 0.02 -0.01 -0.04 1.68 1.65 1nrbA6 LYS 1 HE2 0.01 -0.01 0.01 -0.04 2.99 2.95 1nrbA6 LYS 1 HE3 0.01 -0.03 -0.01 -0.04 2.99 2.92 1nrbA6 LYS 2 H -0.02 0.41 0.10 -0.55 8.42 8.35 1nrbA6 LYS 2 HA 0.01 0.01 0.49 -0.75 4.32 4.08 1nrbA6 LYS 2 HB2 -0.02 -0.03 0.09 -0.04 1.87 1.86 1nrbA6 LYS 2 HB3 -0.01 0.13 -0.12 -0.04 1.79 1.75 1nrbA6 LYS 2 HG2 -0.03 0.07 -0.13 -0.04 1.46 1.34 1nrbA6 LYS 2 HG3 -0.04 0.08 -0.28 -0.04 1.46 1.18 1nrbA6 LYS 2 HD2 -0.12 -0.22 -0.68 -0.04 1.69 0.63 1nrbA6 LYS 2 HD3 -0.08 0.12 -0.26 -0.04 1.68 1.43 1nrbA6 LYS 2 HE2 -0.06 -0.13 -0.20 -0.04 2.99 2.55 1nrbA6 LYS 2 HE3 -0.03 0.12 -0.10 -0.04 2.99 2.93 1nrbA6 ASP 3 H -0.03 0.13 0.18 -0.55 8.40 8.13 1nrbA6 ASP 3 HA -0.37 0.03 0.81 -0.75 4.63 4.35 1nrbA6 ASP 3 HB2 -0.10 -0.01 0.03 -0.04 2.71 2.59 1nrbA6 ASP 3 HB3 -0.96 0.16 0.25 -0.04 2.70 2.10 1nrbA6 GLY 4 H -1.16 0.43 0.28 -0.55 8.43 7.44 1nrbA6 GLY 4 HA2 -0.71 0.01 0.30 -0.51 4.01 3.10 1nrbA6 GLY 4 HA3 -0.33 0.17 0.48 -0.51 4.01 3.81 1nrbA6 TYR 5 H -0.03 0.20 0.11 -0.55 8.29 8.01 1nrbA6 TYR 5 HA -0.15 0.24 0.82 -0.75 4.56 4.71 1nrbA6 TYR 5 HB2 -0.04 -0.15 0.26 -0.04 3.06 3.09 1nrbA6 TYR 5 HB3 -0.03 -0.00 0.01 -0.04 2.98 2.91 1nrbA6 TYR 5 HD2 0.06 0.12 0.04 -0.04 7.15 7.32 1nrbA6 TYR 5 HE2 0.20 0.04 -0.06 -0.04 6.85 6.99 1nrbA6 PRO 6 HA 0.02 0.21 0.35 -0.51 4.44 4.51 1nrbA6 PRO 6 HB2 0.45 -0.03 0.05 -0.04 2.28 2.71 1nrbA6 PRO 6 HB3 0.08 0.13 0.03 -0.04 2.02 2.22 1nrbA6 PRO 6 HG2 0.15 -0.01 0.03 -0.04 2.03 2.16 1nrbA6 PRO 6 HG3 -0.04 0.05 0.00 -0.04 2.03 2.01 1nrbA6 PRO 6 HD2 0.02 0.08 0.15 -0.04 3.68 3.89 1nrbA6 PRO 6 HD3 -0.23 0.37 0.17 -0.04 3.65 3.91 1nrbA6 VAL 7 H -0.04 0.55 0.36 -0.55 8.24 8.57 1nrbA6 VAL 7 HA -0.40 0.23 0.56 -0.75 4.13 3.77 1nrbA6 VAL 7 HB -0.13 -0.37 -0.38 -0.04 2.12 1.20 1nrbA6 VAL 7 HG13 -0.07 0.03 -0.39 -0.04 0.97 0.50 1nrbA6 VAL 7 HG23 -0.05 0.15 -0.34 -0.04 0.95 0.67 1nrbA6 ASP 8 H -0.47 0.34 0.14 -0.55 8.40 7.85 1nrbA6 ASP 8 HA 0.02 0.19 0.35 -0.75 4.63 4.43 1nrbA6 ASP 8 HB2 0.01 -0.12 0.21 -0.04 2.71 2.76 1nrbA6 ASP 8 HB3 0.01 0.11 0.14 -0.04 2.70 2.92 1nrbA6 SER 9 H 0.00 0.17 0.11 -0.55 8.46 8.20 1nrbA6 SER 9 HA -0.01 0.19 0.48 -0.75 4.49 4.39 1nrbA6 SER 9 HB2 -0.00 0.04 0.15 -0.04 3.95 4.10 1nrbA6 SER 9 HB3 -0.00 0.05 0.15 -0.04 3.93 4.09 1nrbA6 GLY 10 H -0.06 -0.04 -1.02 -0.55 8.43 6.77 1nrbA6 GLY 10 HA2 -0.03 0.27 0.76 -0.51 4.01 4.50 1nrbA6 GLY 10 HA3 -0.04 0.07 0.21 -0.51 4.01 3.74 1nrbA6 ASN 11 H -0.06 0.40 -0.17 -0.55 8.53 8.15 1nrbA6 ASN 11 HA -0.07 0.14 0.12 -0.75 4.76 4.20 1nrbA6 ASN 11 HB2 -0.04 0.04 -0.53 -0.04 2.88 2.31 1nrbA6 ASN 11 HB3 -0.05 -0.14 0.32 -0.04 2.79 2.88 1nrbA6 ASN 11 HD21 -0.04 -0.13 0.07 -0.04 7.03 6.88 1nrbA6 ASN 11 HD22 -0.03 -0.08 0.02 -0.04 7.74 7.61 1nrbA6 CYS 12 H -0.13 -0.01 -0.27 -0.55 8.50 7.54 1nrbA6 CYS 12 HA -0.11 0.19 0.76 -0.75 4.58 4.67 1nrbA6 CYS 12 HB2 -0.14 -0.14 0.06 -0.04 2.97 2.71 1nrbA6 CYS 12 HB3 -0.12 0.10 -0.06 -0.04 2.97 2.84 1nrbA6 LYS 13 H -0.12 0.21 -0.02 -0.55 8.42 7.94 1nrbA6 LYS 13 HA -0.16 0.13 0.14 -0.75 4.32 3.68 1nrbA6 LYS 13 HB2 0.01 0.07 -0.16 -0.04 1.87 1.75 1nrbA6 LYS 13 HB3 -0.03 -0.03 -0.04 -0.04 1.79 1.65 1nrbA6 LYS 13 HG2 -0.12 -0.01 0.03 -0.04 1.46 1.32 1nrbA6 LYS 13 HG3 -0.10 -0.08 0.11 -0.04 1.46 1.35 1nrbA6 LYS 13 HD2 -0.14 0.04 -0.07 -0.04 1.69 1.48 1nrbA6 LYS 13 HD3 -0.20 0.01 -0.05 -0.04 1.68 1.40 1nrbA6 LYS 13 HE2 -0.08 -0.11 0.02 -0.04 2.99 2.78 1nrbA6 LYS 13 HE3 -0.11 0.24 0.02 -0.04 2.99 3.10 1nrbA6 TYR 14 H -0.27 0.49 0.22 -0.55 8.29 8.18 1nrbA6 TYR 14 HA 0.05 -0.03 0.38 -0.75 4.56 4.22 1nrbA6 TYR 14 HB2 0.09 -0.04 0.18 -0.04 3.06 3.25 1nrbA6 TYR 14 HB3 0.20 -0.01 0.04 -0.04 2.98 3.18 1nrbA6 TYR 14 HD2 0.04 -0.03 0.09 -0.04 7.15 7.21 1nrbA6 TYR 14 HE2 0.01 -0.03 -0.11 -0.04 6.85 6.68 1nrbA6 GLU 15 H 0.05 0.10 0.30 -0.55 8.60 8.51 1nrbA6 GLU 15 HA 0.00 0.00 0.52 -0.75 4.29 4.06 1nrbA6 GLU 15 HB2 -0.04 -0.06 0.16 -0.04 2.09 2.11 1nrbA6 GLU 15 HB3 -0.09 -0.03 -0.06 -0.04 1.99 1.77 1nrbA6 GLU 15 HG2 -0.09 0.25 0.13 -0.04 2.34 2.60 1nrbA6 GLU 15 HG3 -0.06 0.10 0.09 -0.04 2.34 2.44 1nrbA6 CYS 16 H -0.07 0.29 0.08 -0.55 8.50 8.26 1nrbA6 CYS 16 HA -0.24 0.09 0.45 -0.75 4.58 4.13 1nrbA6 CYS 16 HB2 -0.20 -0.01 0.01 -0.04 2.97 2.74 1nrbA6 CYS 16 HB3 0.17 0.10 -0.47 -0.04 2.97 2.72 1nrbA6 LEU 17 H -0.06 -0.03 0.16 -0.55 8.37 7.89 1nrbA6 LEU 17 HA -0.13 0.27 0.80 -0.75 4.35 4.54 1nrbA6 LEU 17 HB2 0.04 -0.03 -0.04 -0.04 1.64 1.57 1nrbA6 LEU 17 HB3 0.00 0.05 0.08 -0.04 1.64 1.73 1nrbA6 LEU 17 HG -0.16 0.01 -0.86 -0.04 1.64 0.60 1nrbA6 LEU 17 HD13 -0.09 -0.01 -0.05 -0.04 0.93 0.74 1nrbA6 LEU 17 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 1nrbA6 LYS 18 H 0.08 -0.09 0.18 -0.55 8.42 8.03 1nrbA6 LYS 18 HA 0.17 0.33 0.96 -0.75 4.32 5.03 1nrbA6 LYS 18 HB2 0.11 0.01 0.12 -0.04 1.87 2.07 1nrbA6 LYS 18 HB3 0.13 -0.26 0.12 -0.04 1.79 1.73 1nrbA6 LYS 18 HG2 0.09 0.01 0.08 -0.04 1.46 1.60 1nrbA6 LYS 18 HG3 0.13 0.14 0.10 -0.04 1.46 1.79 1nrbA6 LYS 18 HD2 0.10 0.10 -0.09 -0.04 1.69 1.75 1nrbA6 LYS 18 HD3 0.07 -0.08 -0.06 -0.04 1.68 1.57 1nrbA6 LYS 18 HE2 0.07 -0.04 0.01 -0.04 2.99 2.99 1nrbA6 LYS 18 HE3 0.06 0.05 0.00 -0.04 2.99 3.07 1nrbA6 ASP 19 H 0.15 0.24 0.21 -0.55 8.40 8.45 1nrbA6 ASP 19 HA 0.21 0.11 0.71 -0.75 4.63 4.91 1nrbA6 ASP 19 HB2 0.21 0.05 0.14 -0.04 2.71 3.07 1nrbA6 ASP 19 HB3 0.13 0.03 0.15 -0.04 2.70 2.97 1nrbA6 ASP 20 H 0.12 0.05 -0.01 -0.55 8.40 8.02 1nrbA6 ASP 20 HA 0.07 0.18 0.59 -0.75 4.63 4.71 1nrbA6 ASP 20 HB2 0.06 0.09 0.09 -0.04 2.71 2.90 1nrbA6 ASP 20 HB3 0.08 0.02 0.12 -0.04 2.70 2.88 1nrbA6 TYR 21 H 0.20 0.01 -0.26 -0.55 8.29 7.70 1nrbA6 TYR 21 HA 0.01 0.11 0.44 -0.75 4.56 4.36 1nrbA6 TYR 21 HB2 0.03 -0.01 0.07 -0.04 3.06 3.11 1nrbA6 TYR 21 HB3 0.04 -0.02 0.02 -0.04 2.98 2.98 1nrbA6 TYR 21 HD2 0.01 -0.01 -0.19 -0.04 7.15 6.92 1nrbA6 TYR 21 HE2 0.01 0.05 -0.09 -0.04 6.85 6.78 1nrbA6 CYS 22 H 0.17 0.02 -0.59 -0.55 8.50 7.55 1nrbA6 CYS 22 HA 0.02 0.09 0.30 -0.75 4.58 4.23 1nrbA6 CYS 22 HB2 0.15 0.02 -0.00 -0.04 2.97 3.10 1nrbA6 CYS 22 HB3 0.08 0.06 -0.59 -0.04 2.97 2.48 1nrbA6 ASN 23 H 0.07 0.41 0.00 -0.55 8.53 8.46 1nrbA6 ASN 23 HA 0.04 -0.04 0.39 -0.75 4.76 4.41 1nrbA6 ASN 23 HB2 0.07 0.10 0.26 -0.04 2.88 3.28 1nrbA6 ASN 23 HB3 0.03 -0.07 0.21 -0.04 2.79 2.91 1nrbA6 ASN 23 HD21 0.01 -0.04 -0.07 -0.04 7.03 6.89 1nrbA6 ASN 23 HD22 0.01 0.04 -0.00 -0.04 7.74 7.75 1nrbA6 ASP 24 H -0.04 0.43 -0.19 -0.55 8.40 8.06 1nrbA6 ASP 24 HA -0.07 0.04 0.40 -0.75 4.63 4.24 1nrbA6 ASP 24 HB2 -0.05 0.03 0.15 -0.04 2.71 2.80 1nrbA6 ASP 24 HB3 -0.18 -0.08 0.19 -0.04 2.70 2.58 1nrbA6 LEU 25 H -0.39 0.36 -0.04 -0.55 8.37 7.75 1nrbA6 LEU 25 HA -0.33 -0.05 0.32 -0.75 4.35 3.53 1nrbA6 LEU 25 HB2 -1.10 -0.09 0.14 -0.04 1.64 0.56 1nrbA6 LEU 25 HB3 -0.51 0.17 0.11 -0.04 1.64 1.36 1nrbA6 LEU 25 HG -0.42 -0.02 0.02 -0.04 1.64 1.17 1nrbA6 LEU 25 HD13 -0.48 -0.02 0.02 -0.04 0.93 0.41 1nrbA6 LEU 25 HD23 -0.14 -0.01 -0.09 -0.04 0.89 0.61 1nrbA6 CYS 26 H -0.14 0.29 -1.19 -0.55 8.50 6.92 1nrbA6 CYS 26 HA -0.09 -0.02 0.35 -0.75 4.58 4.06 1nrbA6 CYS 26 HB2 -0.03 0.22 0.17 -0.04 2.97 3.30 1nrbA6 CYS 26 HB3 -0.01 -0.13 -0.29 -0.04 2.97 2.49 1nrbA6 LEU 27 H -0.07 0.66 0.15 -0.55 8.37 8.57 1nrbA6 LEU 27 HA -0.03 0.09 0.49 -0.75 4.35 4.15 1nrbA6 LEU 27 HB2 -0.05 0.10 0.28 -0.04 1.64 1.93 1nrbA6 LEU 27 HB3 -0.04 -0.07 -0.00 -0.04 1.64 1.49 1nrbA6 LEU 27 HG -0.01 0.12 0.11 -0.04 1.64 1.81 1nrbA6 LEU 27 HD13 -0.02 -0.04 0.03 -0.04 0.93 0.87 1nrbA6 LEU 27 HD23 -0.01 0.00 0.11 -0.04 0.89 0.94 1nrbA6 GLU 28 H -0.10 0.40 -0.26 -0.55 8.60 8.09 1nrbA6 GLU 28 HA -0.06 0.03 0.42 -0.75 4.29 3.92 1nrbA6 GLU 28 HB2 -0.11 -0.05 0.04 -0.04 2.09 1.93 1nrbA6 GLU 28 HB3 -0.15 0.10 0.02 -0.04 1.99 1.92 1nrbA6 GLU 28 HG2 -0.09 -0.01 -0.06 -0.04 2.34 2.14 1nrbA6 GLU 28 HG3 -0.06 0.01 0.08 -0.04 2.34 2.33 1nrbA6 ARG 29 H -0.12 0.38 -0.35 -0.55 8.46 7.82 1nrbA6 ARG 29 HA -0.06 0.00 0.46 -0.75 4.34 3.99 1nrbA6 ARG 29 HB2 -0.08 0.05 0.04 -0.04 1.90 1.86 1nrbA6 ARG 29 HB3 -0.02 -0.08 0.09 -0.04 1.80 1.75 1nrbA6 ARG 29 HG2 -0.24 0.20 0.11 -0.04 1.67 1.69 1nrbA6 ARG 29 HG3 -0.23 -0.10 -0.01 -0.04 1.67 1.29 1nrbA6 ARG 29 HD2 -0.39 -0.07 -0.05 -0.04 3.22 2.66 1nrbA6 ARG 29 HD3 0.01 0.01 -0.01 -0.04 3.22 3.19 1nrbA6 LYS 30 H -0.05 0.21 -1.00 -0.55 8.42 7.02 1nrbA6 LYS 30 HA -0.02 -0.00 0.30 -0.75 4.32 3.84 1nrbA6 LYS 30 HB2 -0.02 -0.07 -0.28 -0.04 1.87 1.46 1nrbA6 LYS 30 HB3 -0.02 0.09 0.55 -0.04 1.79 2.38 1nrbA6 LYS 30 HG2 -0.01 -0.04 0.04 -0.04 1.46 1.40 1nrbA6 LYS 30 HG3 -0.01 -0.10 0.06 -0.04 1.46 1.36 1nrbA6 LYS 30 HD2 -0.01 0.12 0.22 -0.04 1.69 1.97 1nrbA6 LYS 30 HD3 -0.01 -0.02 -0.25 -0.04 1.68 1.36 1nrbA6 LYS 30 HE2 -0.01 -0.08 0.02 -0.04 2.99 2.88 1nrbA6 LYS 30 HE3 -0.00 -0.00 -0.00 -0.04 2.99 2.94 1nrbA6 ALA 31 H -0.02 0.23 0.03 -0.55 8.40 8.09 1nrbA6 ALA 31 HA -0.00 0.12 0.55 -0.75 4.34 4.25 1nrbA6 ALA 31 HB3 -0.02 -0.03 -0.36 -0.04 1.41 0.96 1nrbA6 ASP 32 H 0.04 0.43 0.23 -0.55 8.40 8.55 1nrbA6 ASP 32 HA 0.02 0.06 0.54 -0.75 4.63 4.50 1nrbA6 ASP 32 HB2 0.04 0.03 0.24 -0.04 2.71 2.97 1nrbA6 ASP 32 HB3 0.05 -0.02 0.20 -0.04 2.70 2.89 1nrbA6 LYS 33 H 0.12 0.36 0.20 -0.55 8.42 8.54 1nrbA6 LYS 33 HA 0.08 0.17 0.70 -0.75 4.32 4.51 1nrbA6 LYS 33 HB2 0.07 -0.05 -0.01 -0.04 1.87 1.84 1nrbA6 LYS 33 HB3 0.03 0.08 -0.05 -0.04 1.79 1.81 1nrbA6 LYS 33 HG2 0.01 0.02 -0.11 -0.04 1.46 1.34 1nrbA6 LYS 33 HG3 0.11 0.01 0.11 -0.04 1.46 1.65 1nrbA6 LYS 33 HD2 -0.42 -0.01 -0.08 -0.04 1.69 1.14 1nrbA6 LYS 33 HD3 -0.12 -0.02 -0.10 -0.04 1.68 1.40 1nrbA6 LYS 33 HE2 -0.06 0.02 -0.05 -0.04 2.99 2.86 1nrbA6 LYS 33 HE3 -0.15 0.00 -0.04 -0.04 2.99 2.77 1nrbA6 GLY 34 H 0.16 0.17 0.08 -0.55 8.43 8.30 1nrbA6 GLY 34 HA2 0.50 0.10 0.60 -0.51 4.01 4.70 1nrbA6 GLY 34 HA3 0.13 -0.00 0.30 -0.51 4.01 3.93 1nrbA6 TYR 35 H 0.35 0.29 0.20 -0.55 8.29 8.58 1nrbA6 TYR 35 HA 0.15 0.15 1.00 -0.75 4.56 5.11 1nrbA6 TYR 35 HB2 0.16 -0.12 0.14 -0.04 3.06 3.20 1nrbA6 TYR 35 HB3 0.14 0.01 -0.02 -0.04 2.98 3.07 1nrbA6 TYR 35 HD2 0.30 0.04 -0.21 -0.04 7.15 7.24 1nrbA6 TYR 35 HE2 0.30 -0.02 -0.15 -0.04 6.85 6.94 1nrbA6 CYS 36 H 0.42 0.09 0.02 -0.55 8.50 8.49 1nrbA6 CYS 36 HA 0.04 0.24 0.94 -0.75 4.58 5.05 1nrbA6 CYS 36 HB2 0.19 0.12 -0.26 -0.04 2.97 2.98 1nrbA6 CYS 36 HB3 0.19 0.00 -0.32 -0.04 2.97 2.80 1nrbA6 TYR 37 H 0.10 0.46 0.09 -0.55 8.29 8.38 1nrbA6 TYR 37 HA 0.40 -0.01 0.53 -0.75 4.56 4.73 1nrbA6 TYR 37 HB2 0.01 0.00 -0.02 -0.04 3.06 3.01 1nrbA6 TYR 37 HB3 0.14 0.22 0.04 -0.04 2.98 3.34 1nrbA6 TYR 37 HD2 0.24 0.10 -0.01 -0.04 7.15 7.43 1nrbA6 TYR 37 HE2 0.12 0.09 -0.06 -0.04 6.85 6.95 1nrbA6 TRP 38 H 0.24 0.09 0.13 -0.55 7.97 7.88 1nrbA6 TRP 38 HA -0.15 0.19 0.56 -0.75 4.62 4.46 1nrbA6 TRP 38 HB2 -0.04 -0.03 0.16 -0.04 3.23 3.28 1nrbA6 TRP 38 HB3 -0.13 0.03 -0.03 -0.04 3.23 3.06 1nrbA6 TRP 38 HD1 0.06 0.05 -0.07 -0.04 7.22 7.22 1nrbA6 TRP 38 HE1 0.03 0.08 0.04 -0.04 10.20 10.31 1nrbA6 TRP 38 HE3 -0.06 -0.00 -0.06 -0.04 7.59 7.43 1nrbA6 TRP 38 HZ2 -0.00 -0.01 0.02 -0.04 7.44 7.41 1nrbA6 TRP 38 HZ3 -0.03 0.01 -0.01 -0.04 7.13 7.06 1nrbA6 TRP 38 HH2 -0.01 -0.01 0.00 -0.04 7.19 7.14 1nrbA6 GLY 39 H -0.78 0.06 0.05 -0.55 8.43 7.21 1nrbA6 GLY 39 HA2 -0.08 0.04 0.32 -0.51 4.01 3.78 1nrbA6 GLY 39 HA3 -0.28 0.02 0.28 -0.51 4.01 3.52 1nrbA6 LYS 40 H -1.06 -0.09 -1.28 -0.55 8.42 5.43 1nrbA6 LYS 40 HA -0.11 0.16 0.77 -0.75 4.32 4.38 1nrbA6 LYS 40 HB2 0.32 -0.11 -0.18 -0.04 1.87 1.85 1nrbA6 LYS 40 HB3 0.12 0.02 0.06 -0.04 1.79 1.95 1nrbA6 LYS 40 HG2 -0.06 0.07 0.03 -0.04 1.46 1.45 1nrbA6 LYS 40 HG3 0.02 -0.03 -0.07 -0.04 1.46 1.34 1nrbA6 LYS 40 HD2 -0.46 -0.03 -0.06 -0.04 1.69 1.10 1nrbA6 LYS 40 HD3 -0.24 0.05 -0.14 -0.04 1.68 1.30 1nrbA6 LYS 40 HE2 -0.25 -0.03 -0.06 -0.04 2.99 2.60 1nrbA6 LYS 40 HE3 -0.12 0.01 -0.04 -0.04 2.99 2.81 1nrbA6 VAL 41 H -0.24 0.22 -0.05 -0.55 8.24 7.61 1nrbA6 VAL 41 HA -0.42 0.08 0.48 -0.75 4.13 3.52 1nrbA6 VAL 41 HB -0.38 -0.03 0.12 -0.04 2.12 1.78 1nrbA6 VAL 41 HG13 -0.65 0.03 0.12 -0.04 0.97 0.43 1nrbA6 VAL 41 HG23 -0.19 -0.03 0.10 -0.04 0.95 0.78 1nrbA6 SER 42 H -0.06 0.44 0.44 -0.55 8.46 8.73 1nrbA6 SER 42 HA -0.00 -0.17 0.56 -0.75 4.49 4.12 1nrbA6 SER 42 HB2 0.19 0.03 -0.06 -0.04 3.95 4.07 1nrbA6 SER 42 HB3 0.04 -0.10 0.00 -0.04 3.93 3.84 1nrbA6 CYS 43 H 0.16 0.46 0.16 -0.55 8.50 8.74 1nrbA6 CYS 43 HA 0.11 -0.02 0.53 -0.75 4.58 4.44 1nrbA6 CYS 43 HB2 0.23 0.43 0.11 -0.04 2.97 3.70 1nrbA6 CYS 43 HB3 0.11 -0.02 -0.06 -0.04 2.97 2.96 1nrbA6 TYR 44 H -0.01 0.29 0.14 -0.55 8.29 8.15 1nrbA6 TYR 44 HA -0.44 0.21 0.73 -0.75 4.56 4.30 1nrbA6 TYR 44 HB2 -0.51 0.00 -0.27 -0.04 3.06 2.24 1nrbA6 TYR 44 HB3 -0.87 -0.18 0.09 -0.04 2.98 1.97 1nrbA6 TYR 44 HD2 -1.23 -0.00 -0.12 -0.04 7.15 5.76 1nrbA6 TYR 44 HE2 -0.83 -0.02 -0.06 -0.04 6.85 5.90 1nrbA6 CYS 45 H -0.56 0.45 0.28 -0.55 8.50 8.12 1nrbA6 CYS 45 HA -0.05 0.11 0.80 -0.75 4.58 4.68 1nrbA6 CYS 45 HB2 -0.23 0.05 0.04 -0.04 2.97 2.79 1nrbA6 CYS 45 HB3 -0.10 -0.07 -0.04 -0.04 2.97 2.72 1nrbA6 TYR 46 H 0.05 0.22 0.09 -0.55 8.29 8.10 1nrbA6 TYR 46 HA -0.05 0.06 0.78 -0.75 4.56 4.59 1nrbA6 TYR 46 HB2 0.04 0.11 0.25 -0.04 3.06 3.42 1nrbA6 TYR 46 HB3 0.03 -0.03 0.11 -0.04 2.98 3.05 1nrbA6 TYR 46 HD2 0.13 0.03 -0.19 -0.04 7.15 7.08 1nrbA6 TYR 46 HE2 0.43 -0.06 -0.06 -0.04 6.85 7.11 1nrbA6 GLY 47 H -0.05 0.27 0.13 -0.55 8.43 8.24 1nrbA6 GLY 47 HA2 0.02 0.02 0.29 -0.51 4.01 3.83 1nrbA6 GLY 47 HA3 0.02 -0.15 0.88 -0.51 4.01 4.25 1nrbA6 LEU 48 H -0.07 -0.00 0.26 -0.55 8.37 8.01 1nrbA6 LEU 48 HA -0.03 0.40 0.62 -0.75 4.35 4.58 1nrbA6 LEU 48 HB2 -0.09 0.04 -0.03 -0.04 1.64 1.52 1nrbA6 LEU 48 HB3 -0.05 0.04 0.05 -0.04 1.64 1.64 1nrbA6 LEU 48 HG -0.13 -0.25 -0.04 -0.04 1.64 1.18 1nrbA6 LEU 48 HD13 -0.14 -0.01 -0.16 -0.04 0.93 0.58 1nrbA6 LEU 48 HD23 -0.05 0.07 -0.24 -0.04 0.89 0.63 1nrbA6 PRO 49 HA -0.01 0.08 0.40 -0.51 4.44 4.39 1nrbA6 PRO 49 HB2 -0.01 -0.14 -0.04 -0.04 2.28 2.05 1nrbA6 PRO 49 HB3 -0.01 0.03 0.13 -0.04 2.02 2.13 1nrbA6 PRO 49 HG2 -0.01 -0.01 0.09 -0.04 2.03 2.07 1nrbA6 PRO 49 HG3 -0.01 0.07 0.13 -0.04 2.03 2.18 1nrbA6 PRO 49 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 1nrbA6 PRO 49 HD3 -0.02 0.37 0.34 -0.04 3.65 4.30 1nrbA6 ASP 50 H -0.01 0.14 0.16 -0.55 8.40 8.15 1nrbA6 ASP 50 HA -0.01 0.15 0.29 -0.75 4.63 4.30 1nrbA6 ASP 50 HB2 -0.00 -0.09 0.18 -0.04 2.71 2.76 1nrbA6 ASP 50 HB3 -0.00 -0.01 -0.05 -0.04 2.70 2.59 1nrbA6 ASN 51 H -0.01 0.03 -0.13 -0.55 8.53 7.88 1nrbA6 ASN 51 HA -0.01 0.13 0.42 -0.75 4.76 4.54 1nrbA6 ASN 51 HB2 -0.00 0.00 0.08 -0.04 2.88 2.92 1nrbA6 ASN 51 HB3 -0.00 -0.04 0.04 -0.04 2.79 2.75 1nrbA6 ASN 51 HD21 -0.00 -0.01 -0.02 -0.04 7.03 6.95 1nrbA6 ASN 51 HD22 -0.00 0.00 -0.05 -0.04 7.74 7.64 1nrbA6 SER 52 H -0.01 0.17 -1.02 -0.55 8.46 7.05 1nrbA6 SER 52 HA -0.01 -0.01 0.33 -0.75 4.49 4.05 1nrbA6 SER 52 HB2 -0.01 -0.03 0.06 -0.04 3.95 3.93 1nrbA6 SER 52 HB3 -0.02 0.23 0.03 -0.04 3.93 4.13 1nrbA6 PRO 53 HA -0.01 0.02 0.39 -0.51 4.44 4.33 1nrbA6 PRO 53 HB2 -0.02 0.01 0.03 -0.04 2.28 2.26 1nrbA6 PRO 53 HB3 -0.01 -0.02 0.10 -0.04 2.02 2.05 1nrbA6 PRO 53 HG2 -0.01 0.02 0.10 -0.04 2.03 2.10 1nrbA6 PRO 53 HG3 -0.01 0.00 0.10 -0.04 2.03 2.09 1nrbA6 PRO 53 HD2 0.00 0.03 0.21 -0.04 3.68 3.88 1nrbA6 PRO 53 HD3 -0.00 0.26 0.27 -0.04 3.65 4.13 1nrbA6 THR 54 H -0.01 0.15 0.19 -0.55 8.28 8.06 1nrbA6 THR 54 HA -0.01 0.06 1.00 -0.75 4.39 4.69 1nrbA6 THR 54 HB 0.04 -0.11 0.11 -0.04 4.32 4.31 1nrbA6 THR 54 HG23 -0.05 0.06 -0.48 -0.04 1.22 0.71 1nrbA6 LYS 55 H 0.06 0.41 0.19 -0.55 8.42 8.52 1nrbA6 LYS 55 HA -0.04 -0.05 0.38 -0.75 4.32 3.86 1nrbA6 LYS 55 HB2 -0.07 -0.07 0.04 -0.04 1.87 1.73 1nrbA6 LYS 55 HB3 -0.12 0.02 0.10 -0.04 1.79 1.75 1nrbA6 LYS 55 HG2 -0.18 0.04 -0.05 -0.04 1.46 1.22 1nrbA6 LYS 55 HG3 -0.11 0.08 -0.24 -0.04 1.46 1.15 1nrbA6 LYS 55 HD2 -0.07 -0.22 0.01 -0.04 1.69 1.37 1nrbA6 LYS 55 HD3 -0.08 0.03 0.01 -0.04 1.68 1.59 1nrbA6 LYS 55 HE2 -0.10 -0.05 -0.01 -0.04 2.99 2.79 1nrbA6 LYS 55 HE3 -0.09 0.08 -0.06 -0.04 2.99 2.87 1nrbA6 THR 56 H -0.03 -0.01 0.10 -0.55 8.28 7.79 1nrbA6 THR 56 HA 0.00 0.17 0.74 -0.75 4.39 4.56 1nrbA6 THR 56 HB -0.01 -0.14 0.14 -0.04 4.32 4.27 1nrbA6 THR 56 HG23 0.01 0.00 -0.08 -0.04 1.22 1.10 1nrbA6 SER 57 H -0.02 0.16 0.08 -0.55 8.46 8.13 1nrbA6 SER 57 HA -0.02 0.25 0.90 -0.75 4.49 4.86 1nrbA6 SER 57 HB2 -0.01 0.02 0.17 -0.04 3.95 4.08 1nrbA6 SER 57 HB3 -0.01 0.03 -0.07 -0.04 3.93 3.85 1nrbA6 GLY 58 H -0.04 0.16 -0.01 -0.55 8.43 7.99 1nrbA6 GLY 58 HA2 -0.03 0.24 0.86 -0.51 4.01 4.58 1nrbA6 GLY 58 HA3 -0.04 -0.01 0.36 -0.51 4.01 3.81 1nrbA6 LYS 59 H -0.03 0.14 0.11 -0.55 8.42 8.09 1nrbA6 LYS 59 HA -0.04 0.21 0.86 -0.75 4.32 4.59 1nrbA6 LYS 59 HB2 -0.03 -0.06 -0.02 -0.04 1.87 1.73 1nrbA6 LYS 59 HB3 -0.03 0.07 0.14 -0.04 1.79 1.94 1nrbA6 LYS 59 HG2 -0.03 0.06 0.09 -0.04 1.46 1.53 1nrbA6 LYS 59 HG3 -0.03 -0.02 -0.16 -0.04 1.46 1.22 1nrbA6 LYS 59 HD2 -0.02 -0.01 0.01 -0.04 1.69 1.62 1nrbA6 LYS 59 HD3 -0.03 0.00 0.05 -0.04 1.68 1.66 1nrbA6 LYS 59 HE2 -0.02 -0.02 0.00 -0.04 2.99 2.92 1nrbA6 LYS 59 HE3 -0.02 0.02 -0.02 -0.04 2.99 2.92 1nrbA6 CYS 60 H -0.05 0.01 -0.01 -0.55 8.50 7.90 1nrbA6 CYS 60 HA -0.06 0.04 0.08 -0.75 4.58 3.89 1nrbA6 CYS 60 HB2 -0.07 -0.06 -0.07 -0.04 2.97 2.73 1nrbA6 CYS 60 HB3 -0.05 0.25 -0.04 -0.04 2.97 3.09 1nrbA6 ASN 61 H -0.04 0.24 0.03 -0.55 8.53 8.21 1nrbA6 ASN 61 HA -0.03 0.24 0.83 -0.75 4.76 5.05 1nrbA6 ASN 61 HB2 -0.02 -0.04 -0.00 -0.04 2.88 2.77 1nrbA6 ASN 61 HB3 -0.03 -0.06 0.10 -0.04 2.79 2.77 1nrbA6 ASN 61 HD21 -0.02 -0.05 -0.00 -0.04 7.03 6.92 1nrbA6 ASN 61 HD22 -0.01 -0.01 0.01 -0.04 7.74 7.68 1nrbA6 PRO 62 HA -0.02 0.03 0.36 -0.51 4.44 4.30 1nrbA6 PRO 62 HB2 -0.01 0.03 -0.06 -0.04 2.28 2.20 1nrbA6 PRO 62 HB3 -0.01 0.02 0.08 -0.04 2.02 2.07 1nrbA6 PRO 62 HG2 -0.01 0.02 0.07 -0.04 2.03 2.07 1nrbA6 PRO 62 HG3 -0.02 0.07 0.08 -0.04 2.03 2.12 1nrbA6 PRO 62 HD2 -0.02 0.08 0.22 -0.04 3.68 3.92 1nrbA6 PRO 62 HD3 -0.02 0.32 0.26 -0.04 3.65 4.17 1nrbA6 ALA 63 H -0.01 0.11 0.06 -0.55 8.40 8.02 1nrbA6 ALA 63 HA 0.00 0.01 0.19 -0.75 4.34 3.79 1nrbA6 ALA 63 HB3 -0.00 0.04 -0.06 -0.04 1.41 1.34