============================================================================= 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 -0.956 -1.739 5.619 -99.200 -91.000 TYR 14 0.840 -2.079 -1.098 -5.376 -99.200 -91.000 TYR 21 0.840 4.023 -6.354 -5.538 -99.200 -91.000 TYR 35 0.840 7.833 -2.128 6.335 -99.200 -91.000 TYR 37 0.840 2.955 -5.862 9.514 -99.200 -91.000 TRP 38 1.040 3.511 -11.889 3.379 -99.200 -91.000 TRP6 38 1.020 1.762 -13.243 2.459 -99.200 -91.000 TYR 44 0.840 2.928 0.590 6.295 -99.200 -91.000 TYR 46 0.840 7.315 3.122 5.994 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA2 LYS 1 HA -0.02 0.08 0.09 -0.75 4.32 3.72 1nrbA2 LYS 1 HB2 -0.00 -0.07 -0.11 -0.04 1.87 1.64 1nrbA2 LYS 1 HB3 -0.02 -0.13 -0.15 -0.04 1.79 1.45 1nrbA2 LYS 1 HG2 -0.02 0.13 -0.16 -0.04 1.46 1.37 1nrbA2 LYS 1 HG3 -0.01 -0.08 -0.03 -0.04 1.46 1.30 1nrbA2 LYS 1 HD2 -0.00 -0.04 -0.01 -0.04 1.69 1.59 1nrbA2 LYS 1 HD3 -0.00 -0.04 -0.03 -0.04 1.68 1.57 1nrbA2 LYS 1 HE2 -0.01 0.03 -0.01 -0.04 2.99 2.96 1nrbA2 LYS 1 HE3 -0.01 -0.05 0.00 -0.04 2.99 2.90 1nrbA2 LYS 2 H -0.05 0.31 0.14 -0.55 8.42 8.27 1nrbA2 LYS 2 HA -0.02 0.03 0.51 -0.75 4.32 4.08 1nrbA2 LYS 2 HB2 -0.05 -0.01 0.06 -0.04 1.87 1.83 1nrbA2 LYS 2 HB3 -0.03 0.14 -0.15 -0.04 1.79 1.71 1nrbA2 LYS 2 HG2 -0.04 0.08 -0.17 -0.04 1.46 1.28 1nrbA2 LYS 2 HG3 -0.06 0.02 -0.22 -0.04 1.46 1.15 1nrbA2 LYS 2 HD2 -0.13 -0.20 -0.51 -0.04 1.69 0.81 1nrbA2 LYS 2 HD3 -0.10 0.10 -0.27 -0.04 1.68 1.38 1nrbA2 LYS 2 HE2 -0.08 -0.10 -0.20 -0.04 2.99 2.57 1nrbA2 LYS 2 HE3 -0.05 0.00 -0.08 -0.04 2.99 2.82 1nrbA2 ASP 3 H -0.08 0.15 0.17 -0.55 8.40 8.09 1nrbA2 ASP 3 HA -0.41 0.01 0.73 -0.75 4.63 4.21 1nrbA2 ASP 3 HB2 -0.20 -0.01 0.03 -0.04 2.71 2.49 1nrbA2 ASP 3 HB3 -1.32 0.22 0.29 -0.04 2.70 1.85 1nrbA2 GLY 4 H -1.08 0.34 0.27 -0.55 8.43 7.41 1nrbA2 GLY 4 HA2 -1.06 0.01 0.31 -0.51 4.01 2.76 1nrbA2 GLY 4 HA3 -0.41 0.21 0.53 -0.51 4.01 3.82 1nrbA2 TYR 5 H -0.16 0.18 0.12 -0.55 8.29 7.88 1nrbA2 TYR 5 HA -0.23 0.21 0.68 -0.75 4.56 4.46 1nrbA2 TYR 5 HB2 -0.07 -0.08 0.18 -0.04 3.06 3.04 1nrbA2 TYR 5 HB3 -0.04 0.00 -0.01 -0.04 2.98 2.89 1nrbA2 TYR 5 HD2 0.04 0.11 0.01 -0.04 7.15 7.28 1nrbA2 TYR 5 HE2 0.29 0.02 -0.02 -0.04 6.85 7.10 1nrbA2 PRO 6 HA 0.00 0.15 0.35 -0.51 4.44 4.43 1nrbA2 PRO 6 HB2 0.29 -0.01 0.00 -0.04 2.28 2.52 1nrbA2 PRO 6 HB3 0.01 0.07 0.02 -0.04 2.02 2.08 1nrbA2 PRO 6 HG2 0.06 -0.00 0.04 -0.04 2.03 2.08 1nrbA2 PRO 6 HG3 -0.10 0.02 0.02 -0.04 2.03 1.94 1nrbA2 PRO 6 HD2 0.04 0.09 0.14 -0.04 3.68 3.90 1nrbA2 PRO 6 HD3 -0.25 0.36 0.41 -0.04 3.65 4.13 1nrbA2 VAL 7 H 0.00 0.53 0.32 -0.55 8.24 8.55 1nrbA2 VAL 7 HA -0.29 0.37 0.80 -0.75 4.13 4.25 1nrbA2 VAL 7 HB -0.11 -0.34 -0.37 -0.04 2.12 1.25 1nrbA2 VAL 7 HG13 -0.05 0.02 -0.43 -0.04 0.97 0.47 1nrbA2 VAL 7 HG23 -0.04 0.06 -0.27 -0.04 0.95 0.66 1nrbA2 ASP 8 H -0.46 0.34 0.20 -0.55 8.40 7.93 1nrbA2 ASP 8 HA 0.10 0.15 0.34 -0.75 4.63 4.47 1nrbA2 ASP 8 HB2 -0.00 -0.13 0.23 -0.04 2.71 2.76 1nrbA2 ASP 8 HB3 0.03 0.11 0.16 -0.04 2.70 2.96 1nrbA2 SER 9 H 0.01 0.15 0.17 -0.55 8.46 8.25 1nrbA2 SER 9 HA -0.01 0.20 0.46 -0.75 4.49 4.39 1nrbA2 SER 9 HB2 -0.00 0.06 0.09 -0.04 3.95 4.05 1nrbA2 SER 9 HB3 0.00 0.05 0.14 -0.04 3.93 4.09 1nrbA2 GLY 10 H -0.04 -0.10 -0.62 -0.55 8.43 7.12 1nrbA2 GLY 10 HA2 -0.03 0.27 0.72 -0.51 4.01 4.46 1nrbA2 GLY 10 HA3 -0.04 -0.09 0.26 -0.51 4.01 3.64 1nrbA2 ASN 11 H -0.06 0.40 -0.49 -0.55 8.53 7.85 1nrbA2 ASN 11 HA -0.06 0.12 0.05 -0.75 4.76 4.11 1nrbA2 ASN 11 HB2 -0.04 0.05 -0.59 -0.04 2.88 2.26 1nrbA2 ASN 11 HB3 -0.04 -0.06 0.32 -0.04 2.79 2.96 1nrbA2 ASN 11 HD21 -0.03 0.06 -0.15 -0.04 7.03 6.87 1nrbA2 ASN 11 HD22 -0.03 -0.14 -0.07 -0.04 7.74 7.46 1nrbA2 CYS 12 H -0.15 -0.00 -0.12 -0.55 8.50 7.68 1nrbA2 CYS 12 HA -0.12 0.21 0.91 -0.75 4.58 4.82 1nrbA2 CYS 12 HB2 -0.15 -0.14 -0.02 -0.04 2.97 2.62 1nrbA2 CYS 12 HB3 -0.18 0.07 -0.08 -0.04 2.97 2.74 1nrbA2 LYS 13 H -0.12 0.17 0.06 -0.55 8.42 7.98 1nrbA2 LYS 13 HA -0.11 0.21 0.26 -0.75 4.32 3.93 1nrbA2 LYS 13 HB2 -0.09 -0.00 0.00 -0.04 1.87 1.75 1nrbA2 LYS 13 HB3 0.03 0.04 -0.13 -0.04 1.79 1.69 1nrbA2 LYS 13 HG2 -0.04 0.00 -0.11 -0.04 1.46 1.27 1nrbA2 LYS 13 HG3 -0.11 -0.00 0.04 -0.04 1.46 1.35 1nrbA2 LYS 13 HD2 -0.38 0.01 -0.08 -0.04 1.69 1.20 1nrbA2 LYS 13 HD3 -0.31 0.01 0.00 -0.04 1.68 1.34 1nrbA2 LYS 13 HE2 -0.39 0.02 -0.02 -0.04 2.99 2.56 1nrbA2 LYS 13 HE3 -0.18 0.01 0.02 -0.04 2.99 2.80 1nrbA2 TYR 14 H 0.01 0.45 0.23 -0.55 8.29 8.43 1nrbA2 TYR 14 HA 0.05 -0.02 0.53 -0.75 4.56 4.36 1nrbA2 TYR 14 HB2 0.02 -0.02 0.25 -0.04 3.06 3.27 1nrbA2 TYR 14 HB3 0.10 -0.01 0.10 -0.04 2.98 3.14 1nrbA2 TYR 14 HD2 0.02 0.04 0.08 -0.04 7.15 7.24 1nrbA2 TYR 14 HE2 -0.01 -0.02 -0.17 -0.04 6.85 6.61 1nrbA2 GLU 15 H 0.06 0.16 0.25 -0.55 8.60 8.53 1nrbA2 GLU 15 HA -0.07 0.08 0.38 -0.75 4.29 3.93 1nrbA2 GLU 15 HB2 -0.04 -0.05 0.04 -0.04 2.09 2.00 1nrbA2 GLU 15 HB3 -0.20 -0.05 0.12 -0.04 1.99 1.83 1nrbA2 GLU 15 HG2 -0.08 0.12 0.15 -0.04 2.34 2.49 1nrbA2 GLU 15 HG3 -0.05 -0.03 0.09 -0.04 2.34 2.31 1nrbA2 CYS 16 H -0.33 0.26 0.11 -0.55 8.50 7.98 1nrbA2 CYS 16 HA 0.24 0.12 0.64 -0.75 4.58 4.83 1nrbA2 CYS 16 HB2 0.21 -0.10 -0.09 -0.04 2.97 2.94 1nrbA2 CYS 16 HB3 0.14 0.13 -0.44 -0.04 2.97 2.76 1nrbA2 LEU 17 H 0.17 -0.02 0.13 -0.55 8.37 8.11 1nrbA2 LEU 17 HA 0.70 0.22 0.79 -0.75 4.35 5.31 1nrbA2 LEU 17 HB2 0.16 0.02 -0.03 -0.04 1.64 1.74 1nrbA2 LEU 17 HB3 0.23 0.10 -0.04 -0.04 1.64 1.89 1nrbA2 LEU 17 HG -0.04 -0.24 0.14 -0.04 1.64 1.47 1nrbA2 LEU 17 HD13 -0.08 0.03 -0.04 -0.04 0.93 0.79 1nrbA2 LEU 17 HD23 -0.32 0.06 -0.35 -0.04 0.89 0.24 1nrbA2 LYS 18 H 0.20 0.00 0.25 -0.55 8.42 8.32 1nrbA2 LYS 18 HA 0.17 0.32 0.99 -0.75 4.32 5.06 1nrbA2 LYS 18 HB2 0.14 0.02 0.13 -0.04 1.87 2.13 1nrbA2 LYS 18 HB3 0.13 -0.16 0.11 -0.04 1.79 1.83 1nrbA2 LYS 18 HG2 0.08 0.05 0.04 -0.04 1.46 1.59 1nrbA2 LYS 18 HG3 0.10 0.13 0.08 -0.04 1.46 1.72 1nrbA2 LYS 18 HD2 0.07 0.10 -0.09 -0.04 1.69 1.73 1nrbA2 LYS 18 HD3 0.10 -0.18 -0.28 -0.04 1.68 1.28 1nrbA2 LYS 18 HE2 0.06 -0.04 -0.02 -0.04 2.99 2.95 1nrbA2 LYS 18 HE3 0.06 0.01 -0.01 -0.04 2.99 3.02 1nrbA2 ASP 19 H 0.14 0.30 0.22 -0.55 8.40 8.51 1nrbA2 ASP 19 HA 0.20 -0.01 0.53 -0.75 4.63 4.59 1nrbA2 ASP 19 HB2 0.13 0.05 0.22 -0.04 2.71 3.07 1nrbA2 ASP 19 HB3 0.11 0.08 0.05 -0.04 2.70 2.91 1nrbA2 ASP 20 H 0.13 0.03 -0.33 -0.55 8.40 7.68 1nrbA2 ASP 20 HA 0.07 0.18 0.60 -0.75 4.63 4.73 1nrbA2 ASP 20 HB2 0.08 0.07 0.00 -0.04 2.71 2.82 1nrbA2 ASP 20 HB3 0.06 0.08 0.08 -0.04 2.70 2.88 1nrbA2 TYR 21 H 0.22 0.15 -0.27 -0.55 8.29 7.85 1nrbA2 TYR 21 HA 0.03 0.12 0.51 -0.75 4.56 4.47 1nrbA2 TYR 21 HB2 0.06 -0.02 0.14 -0.04 3.06 3.20 1nrbA2 TYR 21 HB3 0.08 -0.04 0.21 -0.04 2.98 3.19 1nrbA2 TYR 21 HD2 0.04 -0.05 0.02 -0.04 7.15 7.11 1nrbA2 TYR 21 HE2 0.03 0.26 -0.03 -0.04 6.85 7.07 1nrbA2 CYS 22 H 0.15 0.16 -0.27 -0.55 8.50 8.00 1nrbA2 CYS 22 HA -0.11 0.14 0.40 -0.75 4.58 4.26 1nrbA2 CYS 22 HB2 0.15 0.04 -0.11 -0.04 2.97 3.00 1nrbA2 CYS 22 HB3 0.08 0.12 -0.45 -0.04 2.97 2.67 1nrbA2 ASN 23 H 0.05 0.34 -0.01 -0.55 8.53 8.37 1nrbA2 ASN 23 HA -0.00 -0.02 0.40 -0.75 4.76 4.38 1nrbA2 ASN 23 HB2 0.05 0.18 0.32 -0.04 2.88 3.39 1nrbA2 ASN 23 HB3 0.02 -0.05 0.14 -0.04 2.79 2.86 1nrbA2 ASN 23 HD21 0.02 -0.05 0.04 -0.04 7.03 7.00 1nrbA2 ASN 23 HD22 0.01 0.04 0.05 -0.04 7.74 7.80 1nrbA2 ASP 24 H -0.03 0.33 -0.36 -0.55 8.40 7.79 1nrbA2 ASP 24 HA -0.05 0.07 0.45 -0.75 4.63 4.35 1nrbA2 ASP 24 HB2 -0.01 0.11 0.19 -0.04 2.71 2.95 1nrbA2 ASP 24 HB3 -0.10 -0.12 0.21 -0.04 2.70 2.66 1nrbA2 LEU 25 H -0.28 0.33 -0.00 -0.55 8.37 7.87 1nrbA2 LEU 25 HA -0.25 -0.03 0.32 -0.75 4.35 3.64 1nrbA2 LEU 25 HB2 -0.68 -0.08 0.16 -0.04 1.64 1.01 1nrbA2 LEU 25 HB3 -0.56 0.23 0.19 -0.04 1.64 1.46 1nrbA2 LEU 25 HG -0.38 -0.01 -0.10 -0.04 1.64 1.11 1nrbA2 LEU 25 HD13 -0.56 -0.02 0.03 -0.04 0.93 0.35 1nrbA2 LEU 25 HD23 -0.26 -0.00 -0.03 -0.04 0.89 0.56 1nrbA2 CYS 26 H -0.15 0.28 -1.14 -0.55 8.50 6.95 1nrbA2 CYS 26 HA -0.13 -0.05 0.38 -0.75 4.58 4.03 1nrbA2 CYS 26 HB2 -0.07 0.17 0.09 -0.04 2.97 3.12 1nrbA2 CYS 26 HB3 -0.06 -0.09 -0.32 -0.04 2.97 2.46 1nrbA2 LEU 27 H -0.07 0.60 0.10 -0.55 8.37 8.46 1nrbA2 LEU 27 HA -0.04 0.29 0.40 -0.75 4.35 4.24 1nrbA2 LEU 27 HB2 -0.05 0.02 0.23 -0.04 1.64 1.80 1nrbA2 LEU 27 HB3 -0.04 -0.08 0.02 -0.04 1.64 1.51 1nrbA2 LEU 27 HG -0.03 0.09 0.07 -0.04 1.64 1.73 1nrbA2 LEU 27 HD13 -0.02 -0.06 0.02 -0.04 0.93 0.83 1nrbA2 LEU 27 HD23 -0.02 -0.00 0.09 -0.04 0.89 0.91 1nrbA2 GLU 28 H -0.10 0.46 -0.36 -0.55 8.60 8.06 1nrbA2 GLU 28 HA -0.06 -0.00 0.33 -0.75 4.29 3.80 1nrbA2 GLU 28 HB2 -0.14 0.04 0.06 -0.04 2.09 2.01 1nrbA2 GLU 28 HB3 -0.12 -0.00 -0.07 -0.04 1.99 1.76 1nrbA2 GLU 28 HG2 -0.07 -0.03 -0.05 -0.04 2.34 2.16 1nrbA2 GLU 28 HG3 -0.08 -0.06 -0.03 -0.04 2.34 2.12 1nrbA2 ARG 29 H -0.11 0.37 -0.28 -0.55 8.46 7.89 1nrbA2 ARG 29 HA -0.07 -0.01 0.44 -0.75 4.34 3.94 1nrbA2 ARG 29 HB2 -0.08 -0.03 0.04 -0.04 1.90 1.79 1nrbA2 ARG 29 HB3 -0.06 -0.06 0.08 -0.04 1.80 1.71 1nrbA2 ARG 29 HG2 -0.17 -0.08 0.09 -0.04 1.67 1.46 1nrbA2 ARG 29 HG3 -0.15 0.16 0.25 -0.04 1.67 1.88 1nrbA2 ARG 29 HD2 -0.09 -0.06 -0.02 -0.04 3.22 3.00 1nrbA2 ARG 29 HD3 -0.05 -0.02 -0.02 -0.04 3.22 3.09 1nrbA2 LYS 30 H -0.06 0.28 -0.36 -0.55 8.42 7.73 1nrbA2 LYS 30 HA -0.03 0.05 0.27 -0.75 4.32 3.85 1nrbA2 LYS 30 HB2 -0.03 -0.13 0.24 -0.04 1.87 1.91 1nrbA2 LYS 30 HB3 -0.03 0.11 0.37 -0.04 1.79 2.20 1nrbA2 LYS 30 HG2 -0.03 -0.00 0.11 -0.04 1.46 1.50 1nrbA2 LYS 30 HG3 -0.04 -0.12 -0.57 -0.04 1.46 0.68 1nrbA2 LYS 30 HD2 -0.03 -0.15 -0.05 -0.04 1.69 1.42 1nrbA2 LYS 30 HD3 -0.03 0.02 0.04 -0.04 1.68 1.67 1nrbA2 LYS 30 HE2 -0.02 0.03 0.08 -0.04 2.99 3.04 1nrbA2 LYS 30 HE3 -0.02 -0.12 0.03 -0.04 2.99 2.84 1nrbA2 ALA 31 H -0.06 0.26 0.03 -0.55 8.40 8.09 1nrbA2 ALA 31 HA -0.03 0.21 0.34 -0.75 4.34 4.11 1nrbA2 ALA 31 HB3 -0.06 -0.02 -0.25 -0.04 1.41 1.04 1nrbA2 ASP 32 H 0.01 0.30 0.19 -0.55 8.40 8.35 1nrbA2 ASP 32 HA -0.01 0.08 0.52 -0.75 4.63 4.47 1nrbA2 ASP 32 HB2 0.01 0.01 0.26 -0.04 2.71 2.96 1nrbA2 ASP 32 HB3 0.02 -0.03 0.26 -0.04 2.70 2.91 1nrbA2 LYS 33 H 0.05 0.32 0.19 -0.55 8.42 8.43 1nrbA2 LYS 33 HA 0.00 0.22 0.74 -0.75 4.32 4.53 1nrbA2 LYS 33 HB2 -0.02 -0.08 0.08 -0.04 1.87 1.81 1nrbA2 LYS 33 HB3 -0.02 0.08 -0.13 -0.04 1.79 1.68 1nrbA2 LYS 33 HG2 -0.09 0.02 -0.06 -0.04 1.46 1.28 1nrbA2 LYS 33 HG3 0.02 0.00 0.07 -0.04 1.46 1.51 1nrbA2 LYS 33 HD2 -0.77 -0.01 -0.18 -0.04 1.69 0.70 1nrbA2 LYS 33 HD3 -0.12 0.01 -0.46 -0.04 1.68 1.07 1nrbA2 LYS 33 HE2 -0.10 0.02 -0.06 -0.04 2.99 2.81 1nrbA2 LYS 33 HE3 -0.28 0.01 -0.08 -0.04 2.99 2.60 1nrbA2 GLY 34 H 0.02 0.19 0.14 -0.55 8.43 8.24 1nrbA2 GLY 34 HA2 0.09 0.00 0.42 -0.51 4.01 4.01 1nrbA2 GLY 34 HA3 -0.01 0.11 0.44 -0.51 4.01 4.04 1nrbA2 TYR 35 H -0.40 0.27 0.21 -0.55 8.29 7.81 1nrbA2 TYR 35 HA 0.13 0.16 1.03 -0.75 4.56 5.13 1nrbA2 TYR 35 HB2 0.14 -0.05 0.07 -0.04 3.06 3.19 1nrbA2 TYR 35 HB3 0.10 0.04 -0.01 -0.04 2.98 3.07 1nrbA2 TYR 35 HD2 0.12 -0.02 -0.33 -0.04 7.15 6.88 1nrbA2 TYR 35 HE2 -0.19 0.02 -0.10 -0.04 6.85 6.54 1nrbA2 CYS 36 H 0.34 0.10 0.08 -0.55 8.50 8.48 1nrbA2 CYS 36 HA 0.28 0.14 0.64 -0.75 4.58 4.89 1nrbA2 CYS 36 HB2 0.25 -0.03 -0.22 -0.04 2.97 2.92 1nrbA2 CYS 36 HB3 0.28 -0.05 -0.10 -0.04 2.97 3.07 1nrbA2 TYR 37 H 0.41 0.49 0.11 -0.55 8.29 8.75 1nrbA2 TYR 37 HA 0.13 0.04 0.69 -0.75 4.56 4.68 1nrbA2 TYR 37 HB2 0.27 -0.04 -0.05 -0.04 3.06 3.20 1nrbA2 TYR 37 HB3 0.37 0.10 0.16 -0.04 2.98 3.57 1nrbA2 TYR 37 HD2 0.10 -0.00 -0.08 -0.04 7.15 7.13 1nrbA2 TYR 37 HE2 0.04 0.01 -0.08 -0.04 6.85 6.78 1nrbA2 TRP 38 H 0.15 0.19 -0.01 -0.55 7.97 7.75 1nrbA2 TRP 38 HA -0.01 0.09 0.38 -0.75 4.62 4.33 1nrbA2 TRP 38 HB2 -0.10 0.07 0.16 -0.04 3.23 3.32 1nrbA2 TRP 38 HB3 -0.08 -0.14 0.20 -0.04 3.23 3.17 1nrbA2 TRP 38 HD1 0.03 0.03 -0.14 -0.04 7.22 7.09 1nrbA2 TRP 38 HE1 0.03 -0.03 -0.05 -0.04 10.20 10.11 1nrbA2 TRP 38 HE3 -0.02 -0.15 0.01 -0.04 7.59 7.38 1nrbA2 TRP 38 HZ2 -0.00 -0.04 0.11 -0.04 7.44 7.47 1nrbA2 TRP 38 HZ3 -0.01 0.01 0.01 -0.04 7.13 7.10 1nrbA2 TRP 38 HH2 -0.01 -0.00 0.02 -0.04 7.19 7.16 1nrbA2 GLY 39 H 0.17 0.13 0.09 -0.55 8.43 8.27 1nrbA2 GLY 39 HA2 0.02 0.01 0.30 -0.51 4.01 3.83 1nrbA2 GLY 39 HA3 -0.12 0.08 0.26 -0.51 4.01 3.72 1nrbA2 LYS 40 H 0.29 -0.14 -0.63 -0.55 8.42 7.39 1nrbA2 LYS 40 HA 0.11 -0.05 0.24 -0.75 4.32 3.87 1nrbA2 LYS 40 HB2 0.06 0.11 -0.41 -0.04 1.87 1.59 1nrbA2 LYS 40 HB3 0.03 0.02 0.30 -0.04 1.79 2.10 1nrbA2 LYS 40 HG2 0.13 -0.09 -0.06 -0.04 1.46 1.40 1nrbA2 LYS 40 HG3 0.06 0.00 -0.00 -0.04 1.46 1.48 1nrbA2 LYS 40 HD2 0.05 0.07 0.04 -0.04 1.69 1.81 1nrbA2 LYS 40 HD3 0.19 -0.05 0.03 -0.04 1.68 1.81 1nrbA2 LYS 40 HE2 0.10 -0.01 0.01 -0.04 2.99 3.04 1nrbA2 LYS 40 HE3 0.09 -0.03 0.00 -0.04 2.99 3.02 1nrbA2 VAL 41 H -0.10 -0.06 -0.12 -0.55 8.24 7.41 1nrbA2 VAL 41 HA -0.09 0.14 0.87 -0.75 4.13 4.30 1nrbA2 VAL 41 HB 0.14 0.41 0.27 -0.04 2.12 2.90 1nrbA2 VAL 41 HG13 -0.06 -0.02 0.02 -0.04 0.97 0.87 1nrbA2 VAL 41 HG23 0.10 0.02 -0.28 -0.04 0.95 0.75 1nrbA2 SER 42 H 0.16 0.44 0.26 -0.55 8.46 8.78 1nrbA2 SER 42 HA -0.15 -0.14 0.38 -0.75 4.49 3.82 1nrbA2 SER 42 HB2 -0.00 -0.05 -0.38 -0.04 3.95 3.47 1nrbA2 SER 42 HB3 0.14 0.04 -0.17 -0.04 3.93 3.90 1nrbA2 CYS 43 H 0.16 0.57 -0.01 -0.55 8.50 8.67 1nrbA2 CYS 43 HA 0.21 -0.13 0.46 -0.75 4.58 4.37 1nrbA2 CYS 43 HB2 0.18 0.48 0.16 -0.04 2.97 3.75 1nrbA2 CYS 43 HB3 0.07 -0.02 -0.06 -0.04 2.97 2.92 1nrbA2 TYR 44 H 0.16 0.27 0.20 -0.55 8.29 8.37 1nrbA2 TYR 44 HA -0.34 0.19 0.76 -0.75 4.56 4.41 1nrbA2 TYR 44 HB2 0.05 -0.01 -0.15 -0.04 3.06 2.91 1nrbA2 TYR 44 HB3 -0.38 -0.22 0.11 -0.04 2.98 2.46 1nrbA2 TYR 44 HD2 -1.22 0.04 -0.11 -0.04 7.15 5.81 1nrbA2 TYR 44 HE2 -0.90 -0.00 -0.03 -0.04 6.85 5.88 1nrbA2 CYS 45 H -0.70 0.55 0.30 -0.55 8.50 8.10 1nrbA2 CYS 45 HA -0.12 0.19 1.00 -0.75 4.58 4.89 1nrbA2 CYS 45 HB2 -0.28 0.09 0.11 -0.04 2.97 2.85 1nrbA2 CYS 45 HB3 -0.15 -0.11 0.06 -0.04 2.97 2.73 1nrbA2 TYR 46 H -0.03 0.24 0.11 -0.55 8.29 8.07 1nrbA2 TYR 46 HA -0.09 0.06 0.70 -0.75 4.56 4.47 1nrbA2 TYR 46 HB2 -0.09 0.11 0.10 -0.04 3.06 3.14 1nrbA2 TYR 46 HB3 -0.05 -0.02 0.13 -0.04 2.98 3.00 1nrbA2 TYR 46 HD2 -0.13 -0.01 -0.25 -0.04 7.15 6.73 1nrbA2 TYR 46 HE2 -0.55 -0.05 -0.08 -0.04 6.85 6.13 1nrbA2 GLY 47 H -0.08 0.25 0.09 -0.55 8.43 8.13 1nrbA2 GLY 47 HA2 -0.01 0.08 0.26 -0.51 4.01 3.84 1nrbA2 GLY 47 HA3 -0.01 -0.13 0.90 -0.51 4.01 4.27 1nrbA2 LEU 48 H -0.09 0.24 0.26 -0.55 8.37 8.23 1nrbA2 LEU 48 HA -0.06 0.20 0.53 -0.75 4.35 4.27 1nrbA2 LEU 48 HB2 -0.10 0.11 -0.03 -0.04 1.64 1.58 1nrbA2 LEU 48 HB3 -0.07 0.05 -0.00 -0.04 1.64 1.58 1nrbA2 LEU 48 HG -0.15 -0.22 -0.03 -0.04 1.64 1.20 1nrbA2 LEU 48 HD13 -0.16 0.02 -0.15 -0.04 0.93 0.60 1nrbA2 LEU 48 HD23 -0.08 0.03 -0.17 -0.04 0.89 0.63 1nrbA2 PRO 49 HA -0.02 0.10 0.35 -0.51 4.44 4.36 1nrbA2 PRO 49 HB2 -0.02 -0.11 -0.08 -0.04 2.28 2.03 1nrbA2 PRO 49 HB3 -0.02 0.05 0.10 -0.04 2.02 2.11 1nrbA2 PRO 49 HG2 -0.02 0.02 0.04 -0.04 2.03 2.03 1nrbA2 PRO 49 HG3 -0.02 0.12 0.09 -0.04 2.03 2.17 1nrbA2 PRO 49 HD2 -0.04 0.07 0.14 -0.04 3.68 3.81 1nrbA2 PRO 49 HD3 -0.04 0.29 0.15 -0.04 3.65 4.01 1nrbA2 ASP 50 H -0.02 0.15 0.15 -0.55 8.40 8.13 1nrbA2 ASP 50 HA -0.02 0.16 0.31 -0.75 4.63 4.32 1nrbA2 ASP 50 HB2 -0.01 -0.09 0.16 -0.04 2.71 2.73 1nrbA2 ASP 50 HB3 -0.01 0.00 -0.05 -0.04 2.70 2.60 1nrbA2 ASN 51 H -0.02 0.02 -0.16 -0.55 8.53 7.82 1nrbA2 ASN 51 HA -0.01 0.16 0.46 -0.75 4.76 4.61 1nrbA2 ASN 51 HB2 -0.01 0.02 0.07 -0.04 2.88 2.92 1nrbA2 ASN 51 HB3 -0.01 -0.01 0.03 -0.04 2.79 2.75 1nrbA2 ASN 51 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.98 1nrbA2 ASN 51 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1nrbA2 SER 52 H -0.03 0.22 -1.04 -0.55 8.46 7.06 1nrbA2 SER 52 HA -0.02 0.01 0.32 -0.75 4.49 4.05 1nrbA2 SER 52 HB2 -0.03 -0.07 0.03 -0.04 3.95 3.83 1nrbA2 SER 52 HB3 -0.04 0.38 -0.05 -0.04 3.93 4.17 1nrbA2 PRO 53 HA -0.02 0.04 0.36 -0.51 4.44 4.31 1nrbA2 PRO 53 HB2 -0.01 0.11 0.09 -0.04 2.28 2.42 1nrbA2 PRO 53 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.03 1nrbA2 PRO 53 HG2 0.00 0.01 0.08 -0.04 2.03 2.07 1nrbA2 PRO 53 HG3 -0.01 0.00 0.09 -0.04 2.03 2.08 1nrbA2 PRO 53 HD2 -0.00 0.02 0.17 -0.04 3.68 3.83 1nrbA2 PRO 53 HD3 -0.01 0.22 0.25 -0.04 3.65 4.07 1nrbA2 THR 54 H -0.02 0.20 0.19 -0.55 8.28 8.11 1nrbA2 THR 54 HA -0.02 0.03 0.96 -0.75 4.39 4.61 1nrbA2 THR 54 HB -0.03 -0.04 -0.03 -0.04 4.32 4.17 1nrbA2 THR 54 HG23 -0.07 0.07 -0.39 -0.04 1.22 0.79 1nrbA2 LYS 55 H 0.02 0.35 0.11 -0.55 8.42 8.35 1nrbA2 LYS 55 HA -0.03 -0.02 0.29 -0.75 4.32 3.81 1nrbA2 LYS 55 HB2 0.01 -0.04 0.13 -0.04 1.87 1.94 1nrbA2 LYS 55 HB3 -0.03 0.02 0.01 -0.04 1.79 1.75 1nrbA2 LYS 55 HG2 -0.07 -0.02 -0.02 -0.04 1.46 1.30 1nrbA2 LYS 55 HG3 -0.12 -0.06 0.03 -0.04 1.46 1.27 1nrbA2 LYS 55 HD2 -0.06 0.01 0.03 -0.04 1.69 1.63 1nrbA2 LYS 55 HD3 -0.04 -0.07 0.13 -0.04 1.68 1.65 1nrbA2 LYS 55 HE2 -0.08 -0.13 0.10 -0.04 2.99 2.83 1nrbA2 LYS 55 HE3 -0.06 0.10 0.18 -0.04 2.99 3.18 1nrbA2 THR 56 H -0.02 0.08 0.14 -0.55 8.28 7.94 1nrbA2 THR 56 HA 0.00 0.21 0.88 -0.75 4.39 4.72 1nrbA2 THR 56 HB -0.01 0.00 -0.03 -0.04 4.32 4.24 1nrbA2 THR 56 HG23 -0.00 0.00 0.09 -0.04 1.22 1.27 1nrbA2 SER 57 H -0.00 0.13 0.09 -0.55 8.46 8.14 1nrbA2 SER 57 HA -0.01 0.08 0.50 -0.75 4.49 4.32 1nrbA2 SER 57 HB2 -0.00 0.00 0.12 -0.04 3.95 4.03 1nrbA2 SER 57 HB3 0.00 -0.01 0.15 -0.04 3.93 4.04 1nrbA2 GLY 58 H -0.02 0.55 0.29 -0.55 8.43 8.71 1nrbA2 GLY 58 HA2 -0.01 -0.03 0.35 -0.51 4.01 3.81 1nrbA2 GLY 58 HA3 -0.02 0.08 0.32 -0.51 4.01 3.88 1nrbA2 LYS 59 H -0.02 0.09 0.13 -0.55 8.42 8.07 1nrbA2 LYS 59 HA -0.03 0.10 0.72 -0.75 4.32 4.36 1nrbA2 LYS 59 HB2 -0.02 -0.06 0.13 -0.04 1.87 1.88 1nrbA2 LYS 59 HB3 -0.02 0.14 -0.04 -0.04 1.79 1.83 1nrbA2 LYS 59 HG2 -0.03 0.00 0.10 -0.04 1.46 1.50 1nrbA2 LYS 59 HG3 -0.02 0.01 0.04 -0.04 1.46 1.44 1nrbA2 LYS 59 HD2 -0.01 -0.03 0.02 -0.04 1.69 1.63 1nrbA2 LYS 59 HD3 -0.02 0.01 0.03 -0.04 1.68 1.66 1nrbA2 LYS 59 HE2 -0.01 -0.02 0.02 -0.04 2.99 2.94 1nrbA2 LYS 59 HE3 -0.02 0.01 0.04 -0.04 2.99 2.98 1nrbA2 CYS 60 H -0.04 0.04 0.19 -0.55 8.50 8.13 1nrbA2 CYS 60 HA -0.04 0.17 0.46 -0.75 4.58 4.41 1nrbA2 CYS 60 HB2 -0.06 0.02 0.21 -0.04 2.97 3.09 1nrbA2 CYS 60 HB3 -0.05 -0.10 0.04 -0.04 2.97 2.82 1nrbA2 ASN 61 H -0.03 0.39 0.19 -0.55 8.53 8.53 1nrbA2 ASN 61 HA -0.02 0.20 0.90 -0.75 4.76 5.08 1nrbA2 ASN 61 HB2 -0.02 0.03 -0.05 -0.04 2.88 2.80 1nrbA2 ASN 61 HB3 -0.02 0.03 0.09 -0.04 2.79 2.85 1nrbA2 ASN 61 HD21 -0.01 0.02 -0.08 -0.04 7.03 6.91 1nrbA2 ASN 61 HD22 -0.01 0.00 -0.12 -0.04 7.74 7.57 1nrbA2 PRO 62 HA -0.02 -0.00 0.31 -0.51 4.44 4.22 1nrbA2 PRO 62 HB2 -0.01 0.02 0.16 -0.04 2.28 2.42 1nrbA2 PRO 62 HB3 -0.01 0.01 0.08 -0.04 2.02 2.06 1nrbA2 PRO 62 HG2 -0.01 0.03 0.09 -0.04 2.03 2.10 1nrbA2 PRO 62 HG3 -0.01 0.04 0.07 -0.04 2.03 2.08 1nrbA2 PRO 62 HD2 -0.02 0.10 0.18 -0.04 3.68 3.91 1nrbA2 PRO 62 HD3 -0.02 0.24 0.13 -0.04 3.65 3.97 1nrbA2 ALA 63 H -0.02 0.17 0.26 -0.55 8.40 8.27 1nrbA2 ALA 63 HA -0.01 -0.02 0.19 -0.75 4.34 3.74 1nrbA2 ALA 63 HB3 -0.01 -0.02 -0.09 -0.04 1.41 1.26