============================================================================= 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 -1.036 -1.684 5.261 -99.200 -91.000 TYR 14 0.840 -2.348 -1.068 -5.303 -99.200 -91.000 TYR 21 0.840 4.277 -6.669 -5.410 -99.200 -91.000 TYR 35 0.840 7.440 -2.818 5.722 -99.200 -91.000 TYR 37 0.840 2.295 -5.295 9.064 -99.200 -91.000 TRP 38 1.040 4.204 -12.297 4.439 -99.200 -91.000 TRP6 38 1.020 2.945 -14.310 4.114 -99.200 -91.000 TYR 44 0.840 2.840 0.300 5.733 -99.200 -91.000 TYR 46 0.840 7.100 2.531 5.505 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA19 LYS 1 HA -0.01 0.29 0.15 -0.75 4.32 4.00 1nrbA19 LYS 1 HB2 0.00 0.01 -0.12 -0.04 1.87 1.72 1nrbA19 LYS 1 HB3 0.00 -0.06 -0.00 -0.04 1.79 1.69 1nrbA19 LYS 1 HG2 0.00 -0.03 0.08 -0.04 1.46 1.48 1nrbA19 LYS 1 HG3 0.01 -0.03 -0.15 -0.04 1.46 1.25 1nrbA19 LYS 1 HD2 0.01 -0.00 0.00 -0.04 1.69 1.66 1nrbA19 LYS 1 HD3 0.01 -0.03 0.00 -0.04 1.68 1.62 1nrbA19 LYS 1 HE2 0.01 -0.03 -0.02 -0.04 2.99 2.91 1nrbA19 LYS 1 HE3 0.02 -0.00 -0.06 -0.04 2.99 2.90 1nrbA19 LYS 2 H -0.03 0.59 0.09 -0.55 8.42 8.51 1nrbA19 LYS 2 HA 0.00 -0.00 0.44 -0.75 4.32 4.01 1nrbA19 LYS 2 HB2 -0.02 -0.12 0.17 -0.04 1.87 1.86 1nrbA19 LYS 2 HB3 -0.02 0.15 -0.38 -0.04 1.79 1.50 1nrbA19 LYS 2 HG2 -0.08 0.35 -0.30 -0.04 1.46 1.38 1nrbA19 LYS 2 HG3 -0.05 -0.04 -0.10 -0.04 1.46 1.23 1nrbA19 LYS 2 HD2 -0.04 -0.01 -0.28 -0.04 1.69 1.32 1nrbA19 LYS 2 HD3 -0.06 -0.11 -0.07 -0.04 1.68 1.40 1nrbA19 LYS 2 HE2 -0.10 -0.17 -0.27 -0.04 2.99 2.41 1nrbA19 LYS 2 HE3 -0.09 -0.02 -0.21 -0.04 2.99 2.63 1nrbA19 ASP 3 H -0.04 0.12 0.18 -0.55 8.40 8.11 1nrbA19 ASP 3 HA -0.28 -0.02 0.76 -0.75 4.63 4.33 1nrbA19 ASP 3 HB2 -0.15 0.00 0.05 -0.04 2.71 2.56 1nrbA19 ASP 3 HB3 -1.13 0.20 0.30 -0.04 2.70 2.02 1nrbA19 GLY 4 H -0.84 0.41 0.31 -0.55 8.43 7.76 1nrbA19 GLY 4 HA2 -0.65 0.02 0.31 -0.51 4.01 3.19 1nrbA19 GLY 4 HA3 -0.37 0.20 0.44 -0.51 4.01 3.77 1nrbA19 TYR 5 H -0.27 0.22 0.11 -0.55 8.29 7.80 1nrbA19 TYR 5 HA -0.45 0.20 0.76 -0.75 4.56 4.32 1nrbA19 TYR 5 HB2 -0.21 -0.06 0.23 -0.04 3.06 2.99 1nrbA19 TYR 5 HB3 -0.20 0.01 -0.01 -0.04 2.98 2.74 1nrbA19 TYR 5 HD2 -0.13 0.09 0.02 -0.04 7.15 7.09 1nrbA19 TYR 5 HE2 0.17 0.02 -0.04 -0.04 6.85 6.96 1nrbA19 PRO 6 HA -0.15 0.20 0.35 -0.51 4.44 4.32 1nrbA19 PRO 6 HB2 0.07 -0.04 0.05 -0.04 2.28 2.32 1nrbA19 PRO 6 HB3 0.02 0.09 0.03 -0.04 2.02 2.12 1nrbA19 PRO 6 HG2 0.07 -0.02 0.04 -0.04 2.03 2.07 1nrbA19 PRO 6 HG3 -0.08 0.02 0.02 -0.04 2.03 1.95 1nrbA19 PRO 6 HD2 -0.14 0.11 0.15 -0.04 3.68 3.75 1nrbA19 PRO 6 HD3 -0.37 0.40 0.33 -0.04 3.65 3.96 1nrbA19 VAL 7 H -0.19 0.65 0.42 -0.55 8.24 8.57 1nrbA19 VAL 7 HA -0.55 0.27 0.54 -0.75 4.13 3.64 1nrbA19 VAL 7 HB -0.16 -0.31 -0.52 -0.04 2.12 1.08 1nrbA19 VAL 7 HG13 -0.15 0.09 -0.28 -0.04 0.97 0.59 1nrbA19 VAL 7 HG23 -0.10 0.16 -0.46 -0.04 0.95 0.52 1nrbA19 ASP 8 H -0.20 0.30 0.11 -0.55 8.40 8.05 1nrbA19 ASP 8 HA 0.09 0.22 0.45 -0.75 4.63 4.64 1nrbA19 ASP 8 HB2 0.10 -0.04 0.22 -0.04 2.71 2.95 1nrbA19 ASP 8 HB3 0.24 0.13 0.14 -0.04 2.70 3.17 1nrbA19 SER 9 H 0.03 0.17 0.14 -0.55 8.46 8.25 1nrbA19 SER 9 HA -0.00 0.19 0.46 -0.75 4.49 4.39 1nrbA19 SER 9 HB2 0.00 0.06 0.15 -0.04 3.95 4.11 1nrbA19 SER 9 HB3 0.01 -0.02 0.15 -0.04 3.93 4.04 1nrbA19 GLY 10 H -0.01 -0.10 -0.73 -0.55 8.43 7.04 1nrbA19 GLY 10 HA2 -0.02 0.27 0.83 -0.51 4.01 4.59 1nrbA19 GLY 10 HA3 -0.01 -0.02 0.21 -0.51 4.01 3.67 1nrbA19 ASN 11 H -0.05 0.32 -0.33 -0.55 8.53 7.93 1nrbA19 ASN 11 HA -0.07 0.06 0.06 -0.75 4.76 4.06 1nrbA19 ASN 11 HB2 -0.04 -0.07 -0.51 -0.04 2.88 2.22 1nrbA19 ASN 11 HB3 -0.05 0.17 0.30 -0.04 2.79 3.17 1nrbA19 ASN 11 HD21 -0.03 0.05 -0.20 -0.04 7.03 6.81 1nrbA19 ASN 11 HD22 -0.04 -0.25 -0.20 -0.04 7.74 7.22 1nrbA19 CYS 12 H -0.09 -0.09 -0.21 -0.55 8.50 7.56 1nrbA19 CYS 12 HA -0.08 0.23 0.80 -0.75 4.58 4.77 1nrbA19 CYS 12 HB2 -0.03 -0.18 0.02 -0.04 2.97 2.74 1nrbA19 CYS 12 HB3 -0.03 0.07 -0.02 -0.04 2.97 2.95 1nrbA19 LYS 13 H -0.14 0.20 -0.02 -0.55 8.42 7.91 1nrbA19 LYS 13 HA -0.38 0.33 0.25 -0.75 4.32 3.77 1nrbA19 LYS 13 HB2 -0.06 0.06 -0.16 -0.04 1.87 1.67 1nrbA19 LYS 13 HB3 -0.11 -0.04 -0.12 -0.04 1.79 1.48 1nrbA19 LYS 13 HG2 -0.12 -0.10 0.09 -0.04 1.46 1.29 1nrbA19 LYS 13 HG3 -0.16 0.09 -0.12 -0.04 1.46 1.23 1nrbA19 LYS 13 HD2 -0.18 -0.02 -0.00 -0.04 1.69 1.45 1nrbA19 LYS 13 HD3 -0.13 0.03 0.06 -0.04 1.68 1.60 1nrbA19 LYS 13 HE2 -0.14 -0.01 0.03 -0.04 2.99 2.83 1nrbA19 LYS 13 HE3 -0.15 0.03 0.01 -0.04 2.99 2.84 1nrbA19 TYR 14 H -0.65 0.51 0.29 -0.55 8.29 7.89 1nrbA19 TYR 14 HA 0.03 -0.03 0.49 -0.75 4.56 4.29 1nrbA19 TYR 14 HB2 0.04 -0.04 0.16 -0.04 3.06 3.19 1nrbA19 TYR 14 HB3 0.09 -0.05 0.08 -0.04 2.98 3.07 1nrbA19 TYR 14 HD2 -0.01 -0.04 0.02 -0.04 7.15 7.07 1nrbA19 TYR 14 HE2 -0.02 -0.05 -0.07 -0.04 6.85 6.67 1nrbA19 GLU 15 H 0.13 0.06 0.20 -0.55 8.60 8.44 1nrbA19 GLU 15 HA 0.02 0.16 0.42 -0.75 4.29 4.14 1nrbA19 GLU 15 HB2 0.00 -0.05 0.10 -0.04 2.09 2.10 1nrbA19 GLU 15 HB3 -0.07 -0.07 0.16 -0.04 1.99 1.96 1nrbA19 GLU 15 HG2 -0.08 -0.02 0.06 -0.04 2.34 2.27 1nrbA19 GLU 15 HG3 -0.04 0.18 0.10 -0.04 2.34 2.53 1nrbA19 CYS 16 H -0.09 0.29 0.12 -0.55 8.50 8.27 1nrbA19 CYS 16 HA 0.24 0.06 0.44 -0.75 4.58 4.57 1nrbA19 CYS 16 HB2 0.25 -0.15 0.01 -0.04 2.97 3.05 1nrbA19 CYS 16 HB3 0.20 0.16 -0.49 -0.04 2.97 2.80 1nrbA19 LEU 17 H 0.17 -0.04 0.14 -0.55 8.37 8.10 1nrbA19 LEU 17 HA 0.01 0.23 0.78 -0.75 4.35 4.61 1nrbA19 LEU 17 HB2 0.03 -0.09 0.02 -0.04 1.64 1.57 1nrbA19 LEU 17 HB3 0.06 0.06 0.05 -0.04 1.64 1.78 1nrbA19 LEU 17 HG -0.15 0.25 -0.89 -0.04 1.64 0.81 1nrbA19 LEU 17 HD13 -0.44 -0.01 -0.11 -0.04 0.93 0.32 1nrbA19 LEU 17 HD23 -0.11 0.02 -0.08 -0.04 0.89 0.68 1nrbA19 LYS 18 H 0.21 -0.05 0.22 -0.55 8.42 8.25 1nrbA19 LYS 18 HA 0.25 0.36 0.92 -0.75 4.32 5.09 1nrbA19 LYS 18 HB2 0.16 -0.08 0.11 -0.04 1.87 2.02 1nrbA19 LYS 18 HB3 0.14 -0.16 0.27 -0.04 1.79 2.01 1nrbA19 LYS 18 HG2 0.17 0.08 -0.49 -0.04 1.46 1.18 1nrbA19 LYS 18 HG3 0.11 0.04 -0.03 -0.04 1.46 1.54 1nrbA19 LYS 18 HD2 0.11 -0.11 0.15 -0.04 1.69 1.80 1nrbA19 LYS 18 HD3 0.14 0.14 0.08 -0.04 1.68 1.99 1nrbA19 LYS 18 HE2 0.07 0.05 0.02 -0.04 2.99 3.09 1nrbA19 LYS 18 HE3 0.07 -0.03 0.03 -0.04 2.99 3.02 1nrbA19 ASP 19 H 0.16 0.24 0.25 -0.55 8.40 8.49 1nrbA19 ASP 19 HA 0.24 -0.01 0.83 -0.75 4.63 4.94 1nrbA19 ASP 19 HB2 0.16 0.06 0.15 -0.04 2.71 3.03 1nrbA19 ASP 19 HB3 0.11 0.02 0.19 -0.04 2.70 2.98 1nrbA19 ASP 20 H 0.13 0.04 0.09 -0.55 8.40 8.11 1nrbA19 ASP 20 HA 0.08 0.20 0.51 -0.75 4.63 4.67 1nrbA19 ASP 20 HB2 0.07 0.10 0.06 -0.04 2.71 2.91 1nrbA19 ASP 20 HB3 0.08 0.04 0.13 -0.04 2.70 2.91 1nrbA19 TYR 21 H 0.23 -0.04 -0.25 -0.55 8.29 7.68 1nrbA19 TYR 21 HA 0.04 0.13 0.40 -0.75 4.56 4.38 1nrbA19 TYR 21 HB2 0.05 0.05 0.08 -0.04 3.06 3.20 1nrbA19 TYR 21 HB3 0.07 -0.17 0.11 -0.04 2.98 2.95 1nrbA19 TYR 21 HD2 0.03 -0.08 0.01 -0.04 7.15 7.07 1nrbA19 TYR 21 HE2 0.01 0.25 -0.04 -0.04 6.85 7.04 1nrbA19 CYS 22 H 0.16 0.10 -0.29 -0.55 8.50 7.91 1nrbA19 CYS 22 HA -0.25 0.06 0.27 -0.75 4.58 3.91 1nrbA19 CYS 22 HB2 0.13 0.03 -0.09 -0.04 2.97 3.00 1nrbA19 CYS 22 HB3 0.04 0.10 -0.40 -0.04 2.97 2.67 1nrbA19 ASN 23 H 0.06 0.36 -0.17 -0.55 8.53 8.23 1nrbA19 ASN 23 HA 0.04 -0.05 0.43 -0.75 4.76 4.43 1nrbA19 ASN 23 HB2 0.07 0.17 0.29 -0.04 2.88 3.37 1nrbA19 ASN 23 HB3 0.04 -0.01 0.14 -0.04 2.79 2.92 1nrbA19 ASN 23 HD21 0.03 0.03 0.05 -0.04 7.03 7.11 1nrbA19 ASN 23 HD22 0.04 -0.07 0.04 -0.04 7.74 7.72 1nrbA19 ASP 24 H -0.04 0.40 -0.42 -0.55 8.40 7.80 1nrbA19 ASP 24 HA -0.03 0.06 0.46 -0.75 4.63 4.36 1nrbA19 ASP 24 HB2 0.00 0.04 0.15 -0.04 2.71 2.86 1nrbA19 ASP 24 HB3 -0.09 -0.02 0.28 -0.04 2.70 2.83 1nrbA19 LEU 25 H -0.29 0.43 0.12 -0.55 8.37 8.09 1nrbA19 LEU 25 HA -0.15 -0.01 0.33 -0.75 4.35 3.76 1nrbA19 LEU 25 HB2 -0.44 -0.05 0.10 -0.04 1.64 1.21 1nrbA19 LEU 25 HB3 -0.52 0.05 0.08 -0.04 1.64 1.21 1nrbA19 LEU 25 HG -0.16 0.00 -0.10 -0.04 1.64 1.35 1nrbA19 LEU 25 HD13 -0.34 -0.01 -0.01 -0.04 0.93 0.53 1nrbA19 LEU 25 HD23 -0.02 -0.01 -0.10 -0.04 0.89 0.72 1nrbA19 CYS 26 H -0.13 0.48 -0.75 -0.55 8.50 7.55 1nrbA19 CYS 26 HA -0.04 -0.05 0.32 -0.75 4.58 4.06 1nrbA19 CYS 26 HB2 -0.02 0.20 0.08 -0.04 2.97 3.19 1nrbA19 CYS 26 HB3 0.01 -0.12 -0.28 -0.04 2.97 2.55 1nrbA19 LEU 27 H -0.03 0.60 -0.01 -0.55 8.37 8.39 1nrbA19 LEU 27 HA -0.00 0.32 0.43 -0.75 4.35 4.34 1nrbA19 LEU 27 HB2 0.00 -0.02 0.13 -0.04 1.64 1.71 1nrbA19 LEU 27 HB3 -0.01 0.23 0.29 -0.04 1.64 2.11 1nrbA19 LEU 27 HG -0.02 0.04 -0.17 -0.04 1.64 1.45 1nrbA19 LEU 27 HD13 -0.01 -0.02 -0.14 -0.04 0.93 0.72 1nrbA19 LEU 27 HD23 -0.01 -0.05 0.02 -0.04 0.89 0.81 1nrbA19 GLU 28 H -0.04 0.48 -0.32 -0.55 8.60 8.18 1nrbA19 GLU 28 HA -0.02 0.03 0.43 -0.75 4.29 3.98 1nrbA19 GLU 28 HB2 -0.06 -0.00 0.04 -0.04 2.09 2.03 1nrbA19 GLU 28 HB3 -0.05 0.02 -0.05 -0.04 1.99 1.86 1nrbA19 GLU 28 HG2 -0.04 -0.06 -0.00 -0.04 2.34 2.20 1nrbA19 GLU 28 HG3 -0.03 0.01 0.07 -0.04 2.34 2.35 1nrbA19 ARG 29 H -0.03 0.36 -0.45 -0.55 8.46 7.78 1nrbA19 ARG 29 HA -0.01 0.07 0.61 -0.75 4.34 4.25 1nrbA19 ARG 29 HB2 -0.01 0.01 0.08 -0.04 1.90 1.93 1nrbA19 ARG 29 HB3 0.01 -0.06 0.12 -0.04 1.80 1.83 1nrbA19 ARG 29 HG2 -0.04 0.16 0.07 -0.04 1.67 1.82 1nrbA19 ARG 29 HG3 0.01 -0.11 -0.03 -0.04 1.67 1.51 1nrbA19 ARG 29 HD2 0.10 -0.07 -0.05 -0.04 3.22 3.16 1nrbA19 ARG 29 HD3 0.05 0.00 0.00 -0.04 3.22 3.23 1nrbA19 LYS 30 H -0.01 0.34 -0.52 -0.55 8.42 7.68 1nrbA19 LYS 30 HA -0.00 0.02 0.26 -0.75 4.32 3.84 1nrbA19 LYS 30 HB2 -0.00 -0.12 0.16 -0.04 1.87 1.87 1nrbA19 LYS 30 HB3 -0.01 0.03 -0.07 -0.04 1.79 1.71 1nrbA19 LYS 30 HG2 -0.01 -0.06 0.17 -0.04 1.46 1.52 1nrbA19 LYS 30 HG3 -0.01 -0.11 -0.47 -0.04 1.46 0.83 1nrbA19 LYS 30 HD2 -0.01 0.04 0.05 -0.04 1.69 1.73 1nrbA19 LYS 30 HD3 -0.00 -0.04 -0.07 -0.04 1.68 1.52 1nrbA19 LYS 30 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.94 1nrbA19 LYS 30 HE3 -0.00 -0.00 0.06 -0.04 2.99 3.00 1nrbA19 ALA 31 H -0.01 0.29 -0.18 -0.55 8.40 7.96 1nrbA19 ALA 31 HA 0.01 0.04 0.10 -0.75 4.34 3.74 1nrbA19 ALA 31 HB3 0.01 -0.04 -0.23 -0.04 1.41 1.11 1nrbA19 ASP 32 H 0.05 0.37 0.26 -0.55 8.40 8.53 1nrbA19 ASP 32 HA 0.03 0.13 0.62 -0.75 4.63 4.65 1nrbA19 ASP 32 HB2 0.04 0.04 0.23 -0.04 2.71 2.98 1nrbA19 ASP 32 HB3 0.05 -0.04 0.13 -0.04 2.70 2.80 1nrbA19 LYS 33 H 0.12 0.35 0.23 -0.55 8.42 8.57 1nrbA19 LYS 33 HA 0.07 0.19 0.82 -0.75 4.32 4.64 1nrbA19 LYS 33 HB2 0.02 0.07 -0.11 -0.04 1.87 1.81 1nrbA19 LYS 33 HB3 0.02 -0.02 0.04 -0.04 1.79 1.79 1nrbA19 LYS 33 HG2 0.08 0.02 -0.18 -0.04 1.46 1.33 1nrbA19 LYS 33 HG3 0.01 0.00 0.01 -0.04 1.46 1.44 1nrbA19 LYS 33 HD2 -0.21 0.01 -0.09 -0.04 1.69 1.36 1nrbA19 LYS 33 HD3 -0.23 -0.04 -0.16 -0.04 1.68 1.21 1nrbA19 LYS 33 HE2 -0.13 -0.01 -0.05 -0.04 2.99 2.76 1nrbA19 LYS 33 HE3 -0.06 -0.03 -0.06 -0.04 2.99 2.81 1nrbA19 GLY 34 H 0.13 0.22 0.14 -0.55 8.43 8.37 1nrbA19 GLY 34 HA2 0.43 0.05 0.59 -0.51 4.01 4.56 1nrbA19 GLY 34 HA3 0.13 0.01 0.40 -0.51 4.01 4.03 1nrbA19 TYR 35 H -0.20 0.33 0.25 -0.55 8.29 8.13 1nrbA19 TYR 35 HA 0.14 0.15 1.01 -0.75 4.56 5.10 1nrbA19 TYR 35 HB2 0.15 -0.12 0.13 -0.04 3.06 3.17 1nrbA19 TYR 35 HB3 0.10 0.04 -0.05 -0.04 2.98 3.02 1nrbA19 TYR 35 HD2 0.15 0.01 -0.41 -0.04 7.15 6.86 1nrbA19 TYR 35 HE2 0.18 0.01 -0.16 -0.04 6.85 6.83 1nrbA19 CYS 36 H 0.42 0.09 0.06 -0.55 8.50 8.53 1nrbA19 CYS 36 HA 0.23 0.12 0.75 -0.75 4.58 4.93 1nrbA19 CYS 36 HB2 0.26 -0.06 0.04 -0.04 2.97 3.17 1nrbA19 CYS 36 HB3 0.34 -0.09 -0.13 -0.04 2.97 3.04 1nrbA19 TYR 37 H 0.36 0.43 0.10 -0.55 8.29 8.63 1nrbA19 TYR 37 HA 0.43 -0.02 0.52 -0.75 4.56 4.74 1nrbA19 TYR 37 HB2 0.26 -0.02 -0.04 -0.04 3.06 3.21 1nrbA19 TYR 37 HB3 0.48 0.09 0.15 -0.04 2.98 3.65 1nrbA19 TYR 37 HD2 0.36 -0.01 -0.10 -0.04 7.15 7.36 1nrbA19 TYR 37 HE2 0.15 0.01 -0.10 -0.04 6.85 6.87 1nrbA19 TRP 38 H 0.28 0.21 0.09 -0.55 7.97 8.00 1nrbA19 TRP 38 HA 0.02 0.07 0.28 -0.75 4.62 4.23 1nrbA19 TRP 38 HB2 -0.08 0.06 0.19 -0.04 3.23 3.36 1nrbA19 TRP 38 HB3 -0.07 -0.18 0.23 -0.04 3.23 3.16 1nrbA19 TRP 38 HD1 0.06 0.07 -0.05 -0.04 7.22 7.27 1nrbA19 TRP 38 HE1 0.04 0.24 0.06 -0.04 10.20 10.51 1nrbA19 TRP 38 HE3 -0.02 -0.09 0.01 -0.04 7.59 7.46 1nrbA19 TRP 38 HZ2 0.01 0.01 0.06 -0.04 7.44 7.47 1nrbA19 TRP 38 HZ3 -0.00 0.01 0.01 -0.04 7.13 7.11 1nrbA19 TRP 38 HH2 0.00 0.01 0.02 -0.04 7.19 7.18 1nrbA19 GLY 39 H 0.22 0.12 0.08 -0.55 8.43 8.29 1nrbA19 GLY 39 HA2 0.07 0.01 0.28 -0.51 4.01 3.86 1nrbA19 GLY 39 HA3 -0.05 0.07 0.23 -0.51 4.01 3.74 1nrbA19 LYS 40 H 0.15 -0.17 -0.83 -0.55 8.42 7.01 1nrbA19 LYS 40 HA -0.10 -0.06 0.23 -0.75 4.32 3.64 1nrbA19 LYS 40 HB2 0.04 0.20 -0.10 -0.04 1.87 1.96 1nrbA19 LYS 40 HB3 -0.00 -0.00 0.19 -0.04 1.79 1.93 1nrbA19 LYS 40 HG2 0.05 0.00 -0.00 -0.04 1.46 1.47 1nrbA19 LYS 40 HG3 0.15 -0.13 -0.12 -0.04 1.46 1.32 1nrbA19 LYS 40 HD2 0.07 -0.01 -0.14 -0.04 1.69 1.58 1nrbA19 LYS 40 HD3 0.04 0.03 -0.03 -0.04 1.68 1.69 1nrbA19 LYS 40 HE2 0.07 0.01 -0.02 -0.04 2.99 3.01 1nrbA19 LYS 40 HE3 0.14 -0.04 -0.03 -0.04 2.99 3.02 1nrbA19 VAL 41 H -0.07 0.19 -0.03 -0.55 8.24 7.79 1nrbA19 VAL 41 HA -0.08 0.14 0.92 -0.75 4.13 4.36 1nrbA19 VAL 41 HB 0.23 -0.08 0.21 -0.04 2.12 2.44 1nrbA19 VAL 41 HG13 -0.33 -0.03 -0.00 -0.04 0.97 0.56 1nrbA19 VAL 41 HG23 0.18 0.04 -0.49 -0.04 0.95 0.64 1nrbA19 SER 42 H 0.18 0.47 0.25 -0.55 8.46 8.81 1nrbA19 SER 42 HA 0.01 -0.15 0.36 -0.75 4.49 3.95 1nrbA19 SER 42 HB2 0.16 0.06 -0.01 -0.04 3.95 4.12 1nrbA19 SER 42 HB3 0.02 0.06 -0.25 -0.04 3.93 3.72 1nrbA19 CYS 43 H 0.16 0.70 0.12 -0.55 8.50 8.93 1nrbA19 CYS 43 HA 0.17 -0.13 0.53 -0.75 4.58 4.40 1nrbA19 CYS 43 HB2 0.16 0.33 0.12 -0.04 2.97 3.54 1nrbA19 CYS 43 HB3 0.03 -0.03 0.02 -0.04 2.97 2.95 1nrbA19 TYR 44 H -0.00 0.17 0.18 -0.55 8.29 8.09 1nrbA19 TYR 44 HA -0.43 0.19 0.74 -0.75 4.56 4.30 1nrbA19 TYR 44 HB2 -0.42 -0.04 -0.27 -0.04 3.06 2.28 1nrbA19 TYR 44 HB3 -0.97 -0.24 0.09 -0.04 2.98 1.82 1nrbA19 TYR 44 HD2 -0.98 0.04 -0.13 -0.04 7.15 6.04 1nrbA19 TYR 44 HE2 -1.06 -0.02 -0.01 -0.04 6.85 5.72 1nrbA19 CYS 45 H -0.58 0.48 0.32 -0.55 8.50 8.17 1nrbA19 CYS 45 HA 0.06 0.14 0.98 -0.75 4.58 5.02 1nrbA19 CYS 45 HB2 -0.19 0.06 0.05 -0.04 2.97 2.85 1nrbA19 CYS 45 HB3 -0.04 -0.05 0.01 -0.04 2.97 2.85 1nrbA19 TYR 46 H 0.14 0.22 0.13 -0.55 8.29 8.24 1nrbA19 TYR 46 HA 0.02 0.03 0.83 -0.75 4.56 4.68 1nrbA19 TYR 46 HB2 0.05 0.11 0.24 -0.04 3.06 3.42 1nrbA19 TYR 46 HB3 0.04 -0.02 0.05 -0.04 2.98 3.01 1nrbA19 TYR 46 HD2 0.08 0.06 -0.18 -0.04 7.15 7.07 1nrbA19 TYR 46 HE2 -0.13 -0.06 -0.10 -0.04 6.85 6.53 1nrbA19 GLY 47 H -0.01 0.33 -0.06 -0.55 8.43 8.14 1nrbA19 GLY 47 HA2 0.03 0.04 0.22 -0.51 4.01 3.78 1nrbA19 GLY 47 HA3 0.04 0.05 0.94 -0.51 4.01 4.53 1nrbA19 LEU 48 H -0.06 0.03 0.13 -0.55 8.37 7.93 1nrbA19 LEU 48 HA -0.03 0.14 0.35 -0.75 4.35 4.05 1nrbA19 LEU 48 HB2 -0.09 0.11 -0.04 -0.04 1.64 1.58 1nrbA19 LEU 48 HB3 -0.06 0.05 -0.01 -0.04 1.64 1.58 1nrbA19 LEU 48 HG -0.12 -0.19 -0.08 -0.04 1.64 1.21 1nrbA19 LEU 48 HD13 -0.17 0.02 -0.17 -0.04 0.93 0.57 1nrbA19 LEU 48 HD23 -0.04 0.01 -0.17 -0.04 0.89 0.65 1nrbA19 PRO 49 HA -0.01 0.10 0.39 -0.51 4.44 4.41 1nrbA19 PRO 49 HB2 -0.02 -0.15 -0.05 -0.04 2.28 2.02 1nrbA19 PRO 49 HB3 -0.01 0.04 0.13 -0.04 2.02 2.14 1nrbA19 PRO 49 HG2 -0.02 0.01 0.07 -0.04 2.03 2.05 1nrbA19 PRO 49 HG3 -0.01 0.10 0.11 -0.04 2.03 2.18 1nrbA19 PRO 49 HD2 -0.03 0.07 0.18 -0.04 3.68 3.86 1nrbA19 PRO 49 HD3 -0.02 0.27 0.21 -0.04 3.65 4.07 1nrbA19 ASP 50 H -0.01 0.15 0.16 -0.55 8.40 8.15 1nrbA19 ASP 50 HA -0.02 0.15 0.32 -0.75 4.63 4.32 1nrbA19 ASP 50 HB2 -0.01 -0.08 0.19 -0.04 2.71 2.77 1nrbA19 ASP 50 HB3 -0.01 -0.02 -0.04 -0.04 2.70 2.59 1nrbA19 ASN 51 H -0.02 0.03 -0.11 -0.55 8.53 7.89 1nrbA19 ASN 51 HA -0.02 0.09 0.32 -0.75 4.76 4.39 1nrbA19 ASN 51 HB2 -0.01 0.01 0.02 -0.04 2.88 2.86 1nrbA19 ASN 51 HB3 -0.01 -0.02 0.05 -0.04 2.79 2.76 1nrbA19 ASN 51 HD21 -0.01 -0.00 -0.02 -0.04 7.03 6.96 1nrbA19 ASN 51 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1nrbA19 SER 52 H -0.03 -0.01 -1.15 -0.55 8.46 6.72 1nrbA19 SER 52 HA -0.02 -0.05 0.24 -0.75 4.49 3.91 1nrbA19 SER 52 HB2 -0.03 -0.11 0.03 -0.04 3.95 3.80 1nrbA19 SER 52 HB3 -0.06 0.08 -0.09 -0.04 3.93 3.82 1nrbA19 PRO 53 HA -0.04 0.03 0.42 -0.51 4.44 4.34 1nrbA19 PRO 53 HB2 -0.04 0.13 0.12 -0.04 2.28 2.45 1nrbA19 PRO 53 HB3 -0.03 -0.03 0.10 -0.04 2.02 2.01 1nrbA19 PRO 53 HG2 -0.01 -0.01 0.10 -0.04 2.03 2.06 1nrbA19 PRO 53 HG3 -0.01 -0.02 0.08 -0.04 2.03 2.04 1nrbA19 PRO 53 HD2 -0.02 0.01 0.16 -0.04 3.68 3.80 1nrbA19 PRO 53 HD3 -0.02 0.16 0.07 -0.04 3.65 3.82 1nrbA19 THR 54 H -0.06 0.23 0.24 -0.55 8.28 8.14 1nrbA19 THR 54 HA -0.12 0.01 0.95 -0.75 4.39 4.48 1nrbA19 THR 54 HB -0.14 -0.08 -0.13 -0.04 4.32 3.93 1nrbA19 THR 54 HG23 -0.12 0.02 -0.68 -0.04 1.22 0.41 1nrbA19 LYS 55 H -0.06 0.39 0.16 -0.55 8.42 8.35 1nrbA19 LYS 55 HA -0.06 0.02 0.34 -0.75 4.32 3.87 1nrbA19 LYS 55 HB2 -0.10 -0.01 0.09 -0.04 1.87 1.80 1nrbA19 LYS 55 HB3 -0.01 -0.07 0.19 -0.04 1.79 1.86 1nrbA19 LYS 55 HG2 -0.13 -0.04 -0.01 -0.04 1.46 1.24 1nrbA19 LYS 55 HG3 -0.03 -0.01 -0.25 -0.04 1.46 1.13 1nrbA19 LYS 55 HD2 -0.05 -0.07 -0.07 -0.04 1.69 1.46 1nrbA19 LYS 55 HD3 -0.05 -0.05 0.06 -0.04 1.68 1.60 1nrbA19 LYS 55 HE2 -0.10 -0.10 0.05 -0.04 2.99 2.79 1nrbA19 LYS 55 HE3 -0.07 -0.14 0.09 -0.04 2.99 2.83 1nrbA19 THR 56 H -0.04 0.12 0.19 -0.55 8.28 8.01 1nrbA19 THR 56 HA -0.01 0.05 0.59 -0.75 4.39 4.27 1nrbA19 THR 56 HB -0.03 0.03 0.03 -0.04 4.32 4.31 1nrbA19 THR 56 HG23 -0.02 -0.03 -0.10 -0.04 1.22 1.03 1nrbA19 SER 57 H -0.03 0.21 0.15 -0.55 8.46 8.25 1nrbA19 SER 57 HA -0.02 0.10 0.57 -0.75 4.49 4.39 1nrbA19 SER 57 HB2 -0.02 -0.01 0.17 -0.04 3.95 4.06 1nrbA19 SER 57 HB3 -0.02 0.01 0.16 -0.04 3.93 4.04 1nrbA19 GLY 58 H -0.02 0.42 -0.56 -0.55 8.43 7.73 1nrbA19 GLY 58 HA2 -0.02 -0.02 0.27 -0.51 4.01 3.73 1nrbA19 GLY 58 HA3 -0.02 0.20 0.92 -0.51 4.01 4.60 1nrbA19 LYS 59 H -0.02 0.06 0.06 -0.55 8.42 7.95 1nrbA19 LYS 59 HA -0.05 0.17 0.70 -0.75 4.32 4.40 1nrbA19 LYS 59 HB2 -0.04 -0.06 0.20 -0.04 1.87 1.94 1nrbA19 LYS 59 HB3 -0.03 -0.00 0.06 -0.04 1.79 1.78 1nrbA19 LYS 59 HG2 -0.02 -0.01 0.00 -0.04 1.46 1.39 1nrbA19 LYS 59 HG3 -0.02 -0.01 -0.20 -0.04 1.46 1.19 1nrbA19 LYS 59 HD2 -0.02 0.13 -0.37 -0.04 1.69 1.38 1nrbA19 LYS 59 HD3 -0.03 -0.08 0.06 -0.04 1.68 1.59 1nrbA19 LYS 59 HE2 -0.02 -0.01 0.01 -0.04 2.99 2.93 1nrbA19 LYS 59 HE3 -0.02 -0.03 -0.03 -0.04 2.99 2.87 1nrbA19 CYS 60 H -0.04 0.09 0.10 -0.55 8.50 8.10 1nrbA19 CYS 60 HA -0.04 0.36 0.93 -0.75 4.58 5.08 1nrbA19 CYS 60 HB2 -0.05 0.02 0.02 -0.04 2.97 2.92 1nrbA19 CYS 60 HB3 -0.03 -0.09 0.09 -0.04 2.97 2.90 1nrbA19 ASN 61 H -0.02 0.25 0.07 -0.55 8.53 8.28 1nrbA19 ASN 61 HA -0.02 0.07 0.46 -0.75 4.76 4.53 1nrbA19 ASN 61 HB2 -0.01 -0.02 -0.09 -0.04 2.88 2.71 1nrbA19 ASN 61 HB3 -0.01 0.02 0.02 -0.04 2.79 2.77 1nrbA19 ASN 61 HD21 -0.01 -0.02 -0.02 -0.04 7.03 6.94 1nrbA19 ASN 61 HD22 -0.02 0.05 -0.02 -0.04 7.74 7.71 1nrbA19 PRO 62 HA -0.01 0.03 0.38 -0.51 4.44 4.33 1nrbA19 PRO 62 HB2 -0.01 0.02 0.15 -0.04 2.28 2.41 1nrbA19 PRO 62 HB3 -0.01 0.02 0.11 -0.04 2.02 2.09 1nrbA19 PRO 62 HG2 -0.01 0.02 0.12 -0.04 2.03 2.12 1nrbA19 PRO 62 HG3 -0.01 0.04 0.11 -0.04 2.03 2.12 1nrbA19 PRO 62 HD2 -0.01 0.08 0.17 -0.04 3.68 3.87 1nrbA19 PRO 62 HD3 -0.01 0.19 0.24 -0.04 3.65 4.02 1nrbA19 ALA 63 H -0.01 0.18 0.17 -0.55 8.40 8.20 1nrbA19 ALA 63 HA -0.00 0.15 0.44 -0.75 4.34 4.17 1nrbA19 ALA 63 HB3 -0.01 0.01 -0.16 -0.04 1.41 1.21