============================================================================= 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 -0.972 -1.721 5.715 -99.200 -91.000 TYR 14 0.840 -1.718 -1.076 -5.105 -99.200 -91.000 TYR 21 0.840 4.383 -7.168 -5.606 -99.200 -91.000 TYR 35 0.840 7.923 -3.046 6.346 -99.200 -91.000 TYR 37 0.840 2.981 -5.055 9.615 -99.200 -91.000 TRP 38 1.040 2.159 -11.925 2.876 -99.200 -91.000 TRP6 38 1.020 -0.121 -12.448 2.352 -99.200 -91.000 TYR 44 0.840 3.521 0.284 6.524 -99.200 -91.000 TYR 46 0.840 7.946 2.149 5.777 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1nrbA4 LYS 1 HA -0.03 0.27 0.13 -0.75 4.32 3.94 1nrbA4 LYS 1 HB2 -0.02 -0.04 -0.11 -0.04 1.87 1.67 1nrbA4 LYS 1 HB3 -0.01 -0.04 -0.01 -0.04 1.79 1.69 1nrbA4 LYS 1 HG2 -0.01 -0.04 0.05 -0.04 1.46 1.42 1nrbA4 LYS 1 HG3 -0.00 -0.03 -0.16 -0.04 1.46 1.23 1nrbA4 LYS 1 HD2 0.00 -0.03 -0.03 -0.04 1.69 1.59 1nrbA4 LYS 1 HD3 -0.00 0.03 -0.03 -0.04 1.68 1.63 1nrbA4 LYS 1 HE2 -0.00 -0.00 0.00 -0.04 2.99 2.94 1nrbA4 LYS 1 HE3 -0.01 0.02 0.01 -0.04 2.99 2.97 1nrbA4 LYS 2 H -0.05 0.52 0.07 -0.55 8.42 8.41 1nrbA4 LYS 2 HA -0.02 0.00 0.46 -0.75 4.32 4.00 1nrbA4 LYS 2 HB2 -0.05 -0.01 0.07 -0.04 1.87 1.84 1nrbA4 LYS 2 HB3 -0.03 0.16 -0.01 -0.04 1.79 1.88 1nrbA4 LYS 2 HG2 -0.04 0.02 -0.17 -0.04 1.46 1.23 1nrbA4 LYS 2 HG3 -0.05 -0.01 -0.40 -0.04 1.46 0.96 1nrbA4 LYS 2 HD2 -0.11 -0.16 -0.36 -0.04 1.69 1.01 1nrbA4 LYS 2 HD3 -0.12 0.23 -0.46 -0.04 1.68 1.30 1nrbA4 LYS 2 HE2 -0.09 -0.14 -0.21 -0.04 2.99 2.51 1nrbA4 LYS 2 HE3 -0.05 -0.04 -0.11 -0.04 2.99 2.75 1nrbA4 ASP 3 H -0.06 0.14 0.18 -0.55 8.40 8.11 1nrbA4 ASP 3 HA -0.43 -0.02 0.71 -0.75 4.63 4.14 1nrbA4 ASP 3 HB2 -0.20 -0.00 0.05 -0.04 2.71 2.52 1nrbA4 ASP 3 HB3 -1.01 0.20 0.29 -0.04 2.70 2.14 1nrbA4 GLY 4 H -1.08 0.38 0.29 -0.55 8.43 7.46 1nrbA4 GLY 4 HA2 -0.57 0.04 0.31 -0.51 4.01 3.28 1nrbA4 GLY 4 HA3 -0.34 0.14 0.39 -0.51 4.01 3.69 1nrbA4 TYR 5 H -0.13 0.20 0.06 -0.55 8.29 7.88 1nrbA4 TYR 5 HA -0.15 0.23 0.82 -0.75 4.56 4.70 1nrbA4 TYR 5 HB2 -0.05 -0.05 0.22 -0.04 3.06 3.13 1nrbA4 TYR 5 HB3 -0.07 -0.03 0.00 -0.04 2.98 2.85 1nrbA4 TYR 5 HD2 0.02 0.08 0.00 -0.04 7.15 7.22 1nrbA4 TYR 5 HE2 0.14 0.08 -0.03 -0.04 6.85 7.00 1nrbA4 PRO 6 HA 0.01 0.20 0.29 -0.51 4.44 4.42 1nrbA4 PRO 6 HB2 0.37 -0.04 0.07 -0.04 2.28 2.65 1nrbA4 PRO 6 HB3 0.05 0.11 0.01 -0.04 2.02 2.15 1nrbA4 PRO 6 HG2 0.02 0.01 0.03 -0.04 2.03 2.04 1nrbA4 PRO 6 HG3 -0.11 0.03 0.00 -0.04 2.03 1.91 1nrbA4 PRO 6 HD2 -0.01 0.08 0.13 -0.04 3.68 3.85 1nrbA4 PRO 6 HD3 -0.26 0.34 -0.04 -0.04 3.65 3.65 1nrbA4 VAL 7 H -0.03 0.54 0.37 -0.55 8.24 8.57 1nrbA4 VAL 7 HA -0.39 0.12 0.40 -0.75 4.13 3.51 1nrbA4 VAL 7 HB -0.14 -0.26 -0.49 -0.04 2.12 1.19 1nrbA4 VAL 7 HG13 -0.07 0.05 -0.17 -0.04 0.97 0.74 1nrbA4 VAL 7 HG23 -0.05 0.11 -0.34 -0.04 0.95 0.63 1nrbA4 ASP 8 H -0.60 0.39 0.05 -0.55 8.40 7.69 1nrbA4 ASP 8 HA 0.08 0.16 0.29 -0.75 4.63 4.41 1nrbA4 ASP 8 HB2 0.05 -0.04 0.19 -0.04 2.71 2.87 1nrbA4 ASP 8 HB3 -0.03 0.13 0.14 -0.04 2.70 2.91 1nrbA4 SER 9 H 0.02 0.16 0.14 -0.55 8.46 8.23 1nrbA4 SER 9 HA -0.01 0.18 0.41 -0.75 4.49 4.31 1nrbA4 SER 9 HB2 -0.00 0.02 0.10 -0.04 3.95 4.03 1nrbA4 SER 9 HB3 0.00 0.06 0.14 -0.04 3.93 4.09 1nrbA4 GLY 10 H -0.04 -0.06 -0.82 -0.55 8.43 6.96 1nrbA4 GLY 10 HA2 -0.03 0.24 0.70 -0.51 4.01 4.41 1nrbA4 GLY 10 HA3 -0.04 -0.03 0.13 -0.51 4.01 3.56 1nrbA4 ASN 11 H -0.06 0.54 -0.47 -0.55 8.53 8.00 1nrbA4 ASN 11 HA -0.07 0.08 0.06 -0.75 4.76 4.08 1nrbA4 ASN 11 HB2 -0.04 0.01 -0.49 -0.04 2.88 2.32 1nrbA4 ASN 11 HB3 -0.05 0.10 0.02 -0.04 2.79 2.82 1nrbA4 ASN 11 HD21 -0.03 0.09 -0.14 -0.04 7.03 6.91 1nrbA4 ASN 11 HD22 -0.03 -0.20 -0.08 -0.04 7.74 7.39 1nrbA4 CYS 12 H -0.15 0.04 -0.40 -0.55 8.50 7.44 1nrbA4 CYS 12 HA -0.13 0.20 0.81 -0.75 4.58 4.71 1nrbA4 CYS 12 HB2 -0.19 -0.10 0.08 -0.04 2.97 2.72 1nrbA4 CYS 12 HB3 -0.12 0.09 -0.02 -0.04 2.97 2.88 1nrbA4 LYS 13 H -0.17 0.21 -0.07 -0.55 8.42 7.83 1nrbA4 LYS 13 HA -0.29 0.24 0.22 -0.75 4.32 3.73 1nrbA4 LYS 13 HB2 -0.12 -0.01 -0.11 -0.04 1.87 1.60 1nrbA4 LYS 13 HB3 -0.18 -0.00 0.00 -0.04 1.79 1.57 1nrbA4 LYS 13 HG2 -0.14 -0.00 -0.19 -0.04 1.46 1.08 1nrbA4 LYS 13 HG3 -0.10 -0.02 -0.58 -0.04 1.46 0.72 1nrbA4 LYS 13 HD2 -0.03 0.28 -0.16 -0.04 1.69 1.74 1nrbA4 LYS 13 HD3 0.18 -0.26 -0.35 -0.04 1.68 1.21 1nrbA4 LYS 13 HE2 0.21 0.08 -0.22 -0.04 2.99 3.02 1nrbA4 LYS 13 HE3 0.07 -0.07 -0.09 -0.04 2.99 2.85 1nrbA4 TYR 14 H -0.40 0.43 0.26 -0.55 8.29 8.03 1nrbA4 TYR 14 HA -0.03 -0.02 0.48 -0.75 4.56 4.23 1nrbA4 TYR 14 HB2 -0.12 -0.05 0.19 -0.04 3.06 3.05 1nrbA4 TYR 14 HB3 -0.04 -0.00 0.09 -0.04 2.98 2.98 1nrbA4 TYR 14 HD2 -0.03 -0.02 0.10 -0.04 7.15 7.16 1nrbA4 TYR 14 HE2 -0.03 -0.05 -0.12 -0.04 6.85 6.61 1nrbA4 GLU 15 H -0.00 0.11 0.24 -0.55 8.60 8.41 1nrbA4 GLU 15 HA -0.26 -0.01 0.45 -0.75 4.29 3.72 1nrbA4 GLU 15 HB2 -0.02 -0.02 0.07 -0.04 2.09 2.08 1nrbA4 GLU 15 HB3 -0.35 -0.01 0.22 -0.04 1.99 1.82 1nrbA4 GLU 15 HG2 -0.13 0.13 0.13 -0.04 2.34 2.43 1nrbA4 GLU 15 HG3 -0.03 -0.04 0.12 -0.04 2.34 2.35 1nrbA4 CYS 16 H -0.54 0.21 0.12 -0.55 8.50 7.73 1nrbA4 CYS 16 HA 0.33 0.19 0.68 -0.75 4.58 5.03 1nrbA4 CYS 16 HB2 0.04 -0.06 0.06 -0.04 2.97 2.97 1nrbA4 CYS 16 HB3 -0.18 0.02 -0.34 -0.04 2.97 2.43 1nrbA4 LEU 17 H 0.38 -0.04 0.18 -0.55 8.37 8.33 1nrbA4 LEU 17 HA 0.57 0.20 0.69 -0.75 4.35 5.06 1nrbA4 LEU 17 HB2 0.17 0.01 -0.01 -0.04 1.64 1.77 1nrbA4 LEU 17 HB3 0.21 0.13 -0.02 -0.04 1.64 1.91 1nrbA4 LEU 17 HG 0.30 -0.23 0.11 -0.04 1.64 1.79 1nrbA4 LEU 17 HD13 0.03 0.01 -0.04 -0.04 0.93 0.88 1nrbA4 LEU 17 HD23 -0.10 0.04 -0.13 -0.04 0.89 0.66 1nrbA4 LYS 18 H 0.30 -0.03 0.24 -0.55 8.42 8.38 1nrbA4 LYS 18 HA 0.20 0.33 0.87 -0.75 4.32 4.97 1nrbA4 LYS 18 HB2 0.13 0.14 -0.07 -0.04 1.87 2.03 1nrbA4 LYS 18 HB3 0.16 -0.18 0.08 -0.04 1.79 1.81 1nrbA4 LYS 18 HG2 0.10 -0.16 0.19 -0.04 1.46 1.55 1nrbA4 LYS 18 HG3 0.11 0.09 0.25 -0.04 1.46 1.88 1nrbA4 LYS 18 HD2 0.08 0.09 0.03 -0.04 1.69 1.84 1nrbA4 LYS 18 HD3 0.07 0.02 0.05 -0.04 1.68 1.77 1nrbA4 LYS 18 HE2 0.06 -0.05 0.09 -0.04 2.99 3.04 1nrbA4 LYS 18 HE3 0.05 0.07 0.06 -0.04 2.99 3.13 1nrbA4 ASP 19 H 0.13 0.24 0.23 -0.55 8.40 8.46 1nrbA4 ASP 19 HA 0.17 0.08 0.70 -0.75 4.63 4.83 1nrbA4 ASP 19 HB2 0.11 0.07 0.17 -0.04 2.71 3.03 1nrbA4 ASP 19 HB3 0.09 0.04 0.15 -0.04 2.70 2.95 1nrbA4 ASP 20 H 0.12 0.07 0.06 -0.55 8.40 8.11 1nrbA4 ASP 20 HA 0.08 0.16 0.51 -0.75 4.63 4.63 1nrbA4 ASP 20 HB2 0.08 0.08 0.04 -0.04 2.71 2.87 1nrbA4 ASP 20 HB3 0.07 0.07 0.13 -0.04 2.70 2.92 1nrbA4 TYR 21 H 0.22 -0.03 -0.41 -0.55 8.29 7.51 1nrbA4 TYR 21 HA 0.03 0.11 0.42 -0.75 4.56 4.37 1nrbA4 TYR 21 HB2 0.05 0.02 0.08 -0.04 3.06 3.17 1nrbA4 TYR 21 HB3 0.06 -0.09 0.11 -0.04 2.98 3.03 1nrbA4 TYR 21 HD2 0.03 -0.18 0.10 -0.04 7.15 7.06 1nrbA4 TYR 21 HE2 0.00 0.08 -0.04 -0.04 6.85 6.84 1nrbA4 CYS 22 H 0.05 0.11 -0.31 -0.55 8.50 7.80 1nrbA4 CYS 22 HA -0.33 0.08 0.28 -0.75 4.58 3.85 1nrbA4 CYS 22 HB2 0.06 -0.01 -0.15 -0.04 2.97 2.83 1nrbA4 CYS 22 HB3 -0.03 0.17 -0.35 -0.04 2.97 2.72 1nrbA4 ASN 23 H 0.03 0.25 -0.14 -0.55 8.53 8.13 1nrbA4 ASN 23 HA 0.00 -0.05 0.53 -0.75 4.76 4.48 1nrbA4 ASN 23 HB2 0.06 0.09 0.26 -0.04 2.88 3.25 1nrbA4 ASN 23 HB3 0.05 -0.06 0.25 -0.04 2.79 2.98 1nrbA4 ASN 23 HD21 0.05 -0.03 0.09 -0.04 7.03 7.09 1nrbA4 ASN 23 HD22 0.02 0.10 0.10 -0.04 7.74 7.92 1nrbA4 ASP 24 H 0.03 0.48 -0.05 -0.55 8.40 8.31 1nrbA4 ASP 24 HA 0.01 0.03 0.39 -0.75 4.63 4.31 1nrbA4 ASP 24 HB2 0.07 0.02 0.17 -0.04 2.71 2.93 1nrbA4 ASP 24 HB3 0.12 -0.05 0.24 -0.04 2.70 2.97 1nrbA4 LEU 25 H -0.03 0.41 0.02 -0.55 8.37 8.22 1nrbA4 LEU 25 HA -0.09 -0.04 0.33 -0.75 4.35 3.80 1nrbA4 LEU 25 HB2 -0.16 -0.08 0.11 -0.04 1.64 1.47 1nrbA4 LEU 25 HB3 -0.48 0.17 0.09 -0.04 1.64 1.39 1nrbA4 LEU 25 HG -0.34 -0.02 -0.05 -0.04 1.64 1.18 1nrbA4 LEU 25 HD13 -0.37 -0.02 0.02 -0.04 0.93 0.52 1nrbA4 LEU 25 HD23 -0.32 0.01 -0.07 -0.04 0.89 0.47 1nrbA4 CYS 26 H -0.11 0.29 -1.06 -0.55 8.50 7.08 1nrbA4 CYS 26 HA -0.13 -0.05 0.43 -0.75 4.58 4.07 1nrbA4 CYS 26 HB2 -0.06 0.23 0.29 -0.04 2.97 3.38 1nrbA4 CYS 26 HB3 -0.06 -0.17 -0.26 -0.04 2.97 2.44 1nrbA4 LEU 27 H -0.05 0.71 0.17 -0.55 8.37 8.66 1nrbA4 LEU 27 HA -0.03 0.49 0.43 -0.75 4.35 4.48 1nrbA4 LEU 27 HB2 -0.02 0.03 0.22 -0.04 1.64 1.83 1nrbA4 LEU 27 HB3 -0.02 -0.08 0.02 -0.04 1.64 1.52 1nrbA4 LEU 27 HG -0.01 -0.05 -0.10 -0.04 1.64 1.45 1nrbA4 LEU 27 HD13 0.00 -0.05 -0.01 -0.04 0.93 0.83 1nrbA4 LEU 27 HD23 -0.01 -0.02 0.14 -0.04 0.89 0.96 1nrbA4 GLU 28 H -0.06 0.41 -0.27 -0.55 8.60 8.14 1nrbA4 GLU 28 HA -0.04 0.04 0.41 -0.75 4.29 3.95 1nrbA4 GLU 28 HB2 -0.08 0.06 0.08 -0.04 2.09 2.11 1nrbA4 GLU 28 HB3 -0.07 -0.01 -0.06 -0.04 1.99 1.81 1nrbA4 GLU 28 HG2 -0.03 -0.01 -0.03 -0.04 2.34 2.23 1nrbA4 GLU 28 HG3 -0.03 -0.06 -0.03 -0.04 2.34 2.19 1nrbA4 ARG 29 H -0.10 0.34 -0.34 -0.55 8.46 7.81 1nrbA4 ARG 29 HA -0.08 -0.03 0.35 -0.75 4.34 3.84 1nrbA4 ARG 29 HB2 -0.13 0.16 0.22 -0.04 1.90 2.10 1nrbA4 ARG 29 HB3 -0.08 -0.04 -0.04 -0.04 1.80 1.59 1nrbA4 ARG 29 HG2 -0.03 -0.07 0.00 -0.04 1.67 1.53 1nrbA4 ARG 29 HG3 -0.04 0.00 0.10 -0.04 1.67 1.69 1nrbA4 ARG 29 HD2 -0.29 0.14 0.04 -0.04 3.22 3.06 1nrbA4 ARG 29 HD3 0.01 -0.06 -0.04 -0.04 3.22 3.09 1nrbA4 LYS 30 H -0.05 0.27 -0.97 -0.55 8.42 7.12 1nrbA4 LYS 30 HA -0.03 0.02 0.24 -0.75 4.32 3.80 1nrbA4 LYS 30 HB2 -0.03 -0.05 0.04 -0.04 1.87 1.79 1nrbA4 LYS 30 HB3 -0.03 0.06 0.42 -0.04 1.79 2.20 1nrbA4 LYS 30 HG2 -0.02 -0.03 0.20 -0.04 1.46 1.58 1nrbA4 LYS 30 HG3 -0.02 -0.11 0.10 -0.04 1.46 1.39 1nrbA4 LYS 30 HD2 -0.03 0.15 0.01 -0.04 1.69 1.78 1nrbA4 LYS 30 HD3 -0.02 -0.05 0.11 -0.04 1.68 1.67 1nrbA4 LYS 30 HE2 -0.02 -0.03 0.06 -0.04 2.99 2.96 1nrbA4 LYS 30 HE3 -0.02 -0.12 -0.04 -0.04 2.99 2.77 1nrbA4 ALA 31 H -0.05 0.31 -0.09 -0.55 8.40 8.03 1nrbA4 ALA 31 HA -0.03 0.17 0.42 -0.75 4.34 4.14 1nrbA4 ALA 31 HB3 -0.07 -0.06 -0.40 -0.04 1.41 0.85 1nrbA4 ASP 32 H 0.01 0.40 0.37 -0.55 8.40 8.63 1nrbA4 ASP 32 HA -0.00 0.09 0.54 -0.75 4.63 4.51 1nrbA4 ASP 32 HB2 0.01 0.03 0.22 -0.04 2.71 2.93 1nrbA4 ASP 32 HB3 0.01 -0.04 0.11 -0.04 2.70 2.74 1nrbA4 LYS 33 H 0.05 0.37 0.18 -0.55 8.42 8.47 1nrbA4 LYS 33 HA 0.02 0.16 0.62 -0.75 4.32 4.36 1nrbA4 LYS 33 HB2 0.01 -0.07 0.07 -0.04 1.87 1.85 1nrbA4 LYS 33 HB3 -0.00 0.08 -0.24 -0.04 1.79 1.59 1nrbA4 LYS 33 HG2 -0.02 -0.01 -0.30 -0.04 1.46 1.08 1nrbA4 LYS 33 HG3 -0.11 -0.02 -0.10 -0.04 1.46 1.19 1nrbA4 LYS 33 HD2 -0.01 0.02 -0.13 -0.04 1.69 1.52 1nrbA4 LYS 33 HD3 0.05 0.08 0.13 -0.04 1.68 1.91 1nrbA4 LYS 33 HE2 -0.11 -0.00 -0.05 -0.04 2.99 2.79 1nrbA4 LYS 33 HE3 -0.04 0.02 -0.03 -0.04 2.99 2.90 1nrbA4 GLY 34 H 0.06 0.17 0.15 -0.55 8.43 8.26 1nrbA4 GLY 34 HA2 0.23 0.03 0.56 -0.51 4.01 4.31 1nrbA4 GLY 34 HA3 -0.03 0.05 0.42 -0.51 4.01 3.94 1nrbA4 TYR 35 H -0.45 0.25 0.18 -0.55 8.29 7.71 1nrbA4 TYR 35 HA 0.07 0.21 0.98 -0.75 4.56 5.07 1nrbA4 TYR 35 HB2 0.05 -0.16 0.22 -0.04 3.06 3.13 1nrbA4 TYR 35 HB3 0.06 0.02 0.03 -0.04 2.98 3.04 1nrbA4 TYR 35 HD2 0.04 -0.02 -0.42 -0.04 7.15 6.71 1nrbA4 TYR 35 HE2 -0.18 0.01 -0.16 -0.04 6.85 6.47 1nrbA4 CYS 36 H 0.35 0.10 0.19 -0.55 8.50 8.58 1nrbA4 CYS 36 HA 0.18 0.12 0.92 -0.75 4.58 5.05 1nrbA4 CYS 36 HB2 0.15 0.07 -0.02 -0.04 2.97 3.13 1nrbA4 CYS 36 HB3 0.24 -0.05 -0.01 -0.04 2.97 3.11 1nrbA4 TYR 37 H 0.33 0.49 0.12 -0.55 8.29 8.68 1nrbA4 TYR 37 HA 0.23 0.10 0.81 -0.75 4.56 4.94 1nrbA4 TYR 37 HB2 0.29 0.03 -0.06 -0.04 3.06 3.28 1nrbA4 TYR 37 HB3 0.37 -0.00 0.23 -0.04 2.98 3.54 1nrbA4 TYR 37 HD2 -0.08 -0.03 -0.08 -0.04 7.15 6.91 1nrbA4 TYR 37 HE2 -0.02 0.01 -0.05 -0.04 6.85 6.74 1nrbA4 TRP 38 H 0.45 0.24 -0.27 -0.55 7.97 7.85 1nrbA4 TRP 38 HA 0.13 0.11 0.22 -0.75 4.62 4.33 1nrbA4 TRP 38 HB2 0.12 0.00 0.04 -0.04 3.23 3.36 1nrbA4 TRP 38 HB3 0.09 0.03 0.01 -0.04 3.23 3.31 1nrbA4 TRP 38 HD1 0.10 -0.03 -0.19 -0.04 7.22 7.06 1nrbA4 TRP 38 HE1 0.10 0.00 -0.29 -0.04 10.20 9.97 1nrbA4 TRP 38 HE3 0.05 0.02 -0.26 -0.04 7.59 7.36 1nrbA4 TRP 38 HZ2 0.07 0.12 0.07 -0.04 7.44 7.65 1nrbA4 TRP 38 HZ3 0.02 0.04 -0.05 -0.04 7.13 7.11 1nrbA4 TRP 38 HH2 0.04 0.00 0.01 -0.04 7.19 7.21 1nrbA4 GLY 39 H 0.42 0.09 -0.01 -0.55 8.43 8.38 1nrbA4 GLY 39 HA2 0.19 0.05 0.26 -0.51 4.01 4.01 1nrbA4 GLY 39 HA3 0.18 -0.00 0.24 -0.51 4.01 3.92 1nrbA4 LYS 40 H 0.17 -0.16 -1.10 -0.55 8.42 6.78 1nrbA4 LYS 40 HA -0.14 0.05 0.50 -0.75 4.32 3.97 1nrbA4 LYS 40 HB2 -0.76 -0.11 0.00 -0.04 1.87 0.97 1nrbA4 LYS 40 HB3 -0.33 0.03 -0.01 -0.04 1.79 1.43 1nrbA4 LYS 40 HG2 -0.65 -0.06 -0.06 -0.04 1.46 0.65 1nrbA4 LYS 40 HG3 -1.05 -0.02 -0.02 -0.04 1.46 0.33 1nrbA4 LYS 40 HD2 -0.21 0.02 -0.01 -0.04 1.69 1.45 1nrbA4 LYS 40 HD3 -0.17 0.05 0.07 -0.04 1.68 1.58 1nrbA4 LYS 40 HE2 -0.07 0.01 0.00 -0.04 2.99 2.89 1nrbA4 LYS 40 HE3 -0.13 -0.03 -0.02 -0.04 2.99 2.77 1nrbA4 VAL 41 H -0.03 0.43 0.23 -0.55 8.24 8.31 1nrbA4 VAL 41 HA -0.06 0.03 0.42 -0.75 4.13 3.76 1nrbA4 VAL 41 HB -0.21 0.25 0.17 -0.04 2.12 2.28 1nrbA4 VAL 41 HG13 -0.70 -0.05 -0.19 -0.04 0.97 -0.01 1nrbA4 VAL 41 HG23 -0.25 -0.04 -0.06 -0.04 0.95 0.56 1nrbA4 SER 42 H -0.16 0.25 0.23 -0.55 8.46 8.23 1nrbA4 SER 42 HA -0.52 -0.05 0.43 -0.75 4.49 3.59 1nrbA4 SER 42 HB2 -0.15 0.03 -0.19 -0.04 3.95 3.59 1nrbA4 SER 42 HB3 -0.17 0.03 -0.23 -0.04 3.93 3.53 1nrbA4 CYS 43 H -0.07 0.46 0.06 -0.55 8.50 8.40 1nrbA4 CYS 43 HA 0.04 -0.15 0.47 -0.75 4.58 4.19 1nrbA4 CYS 43 HB2 -0.03 0.31 0.13 -0.04 2.97 3.33 1nrbA4 CYS 43 HB3 -0.06 -0.03 0.05 -0.04 2.97 2.89 1nrbA4 TYR 44 H -0.01 0.34 0.18 -0.55 8.29 8.25 1nrbA4 TYR 44 HA -0.32 0.23 0.71 -0.75 4.56 4.42 1nrbA4 TYR 44 HB2 0.00 -0.01 -0.30 -0.04 3.06 2.71 1nrbA4 TYR 44 HB3 -0.74 -0.15 0.01 -0.04 2.98 2.06 1nrbA4 TYR 44 HD2 -1.22 -0.02 -0.09 -0.04 7.15 5.77 1nrbA4 TYR 44 HE2 -0.77 -0.03 -0.07 -0.04 6.85 5.94 1nrbA4 CYS 45 H -0.71 0.44 0.30 -0.55 8.50 7.99 1nrbA4 CYS 45 HA -0.22 0.14 0.91 -0.75 4.58 4.66 1nrbA4 CYS 45 HB2 -0.31 0.01 0.03 -0.04 2.97 2.66 1nrbA4 CYS 45 HB3 -0.18 -0.03 -0.01 -0.04 2.97 2.72 1nrbA4 TYR 46 H -0.04 0.32 0.13 -0.55 8.29 8.15 1nrbA4 TYR 46 HA -0.15 0.03 0.79 -0.75 4.56 4.48 1nrbA4 TYR 46 HB2 -0.07 0.10 0.25 -0.04 3.06 3.30 1nrbA4 TYR 46 HB3 -0.04 -0.02 0.07 -0.04 2.98 2.95 1nrbA4 TYR 46 HD2 -0.07 0.07 -0.12 -0.04 7.15 7.00 1nrbA4 TYR 46 HE2 -0.29 -0.08 -0.07 -0.04 6.85 6.38 1nrbA4 GLY 47 H -0.09 0.24 -0.08 -0.55 8.43 7.96 1nrbA4 GLY 47 HA2 -0.01 0.05 0.24 -0.51 4.01 3.78 1nrbA4 GLY 47 HA3 -0.01 -0.05 1.00 -0.51 4.01 4.44 1nrbA4 LEU 48 H -0.11 0.06 0.13 -0.55 8.37 7.90 1nrbA4 LEU 48 HA -0.06 0.17 0.28 -0.75 4.35 3.99 1nrbA4 LEU 48 HB2 -0.12 0.13 -0.02 -0.04 1.64 1.59 1nrbA4 LEU 48 HB3 -0.08 0.06 -0.01 -0.04 1.64 1.57 1nrbA4 LEU 48 HG -0.18 -0.23 -0.10 -0.04 1.64 1.09 1nrbA4 LEU 48 HD13 -0.21 -0.01 -0.18 -0.04 0.93 0.49 1nrbA4 LEU 48 HD23 -0.09 0.02 -0.16 -0.04 0.89 0.62 1nrbA4 PRO 49 HA -0.02 0.10 0.38 -0.51 4.44 4.39 1nrbA4 PRO 49 HB2 -0.02 -0.13 -0.08 -0.04 2.28 2.01 1nrbA4 PRO 49 HB3 -0.02 0.04 0.12 -0.04 2.02 2.12 1nrbA4 PRO 49 HG2 -0.02 -0.01 0.06 -0.04 2.03 2.02 1nrbA4 PRO 49 HG3 -0.02 0.12 0.11 -0.04 2.03 2.20 1nrbA4 PRO 49 HD2 -0.04 0.04 0.16 -0.04 3.68 3.80 1nrbA4 PRO 49 HD3 -0.04 0.33 0.20 -0.04 3.65 4.10 1nrbA4 ASP 50 H -0.02 0.13 0.16 -0.55 8.40 8.12 1nrbA4 ASP 50 HA -0.02 0.16 0.32 -0.75 4.63 4.33 1nrbA4 ASP 50 HB2 -0.01 -0.07 0.20 -0.04 2.71 2.78 1nrbA4 ASP 50 HB3 -0.01 -0.03 -0.02 -0.04 2.70 2.60 1nrbA4 ASN 51 H -0.02 0.04 -0.08 -0.55 8.53 7.93 1nrbA4 ASN 51 HA -0.01 0.12 0.35 -0.75 4.76 4.46 1nrbA4 ASN 51 HB2 -0.01 0.01 0.06 -0.04 2.88 2.90 1nrbA4 ASN 51 HB3 -0.01 -0.02 0.04 -0.04 2.79 2.77 1nrbA4 ASN 51 HD21 -0.01 0.00 -0.01 -0.04 7.03 6.97 1nrbA4 ASN 51 HD22 -0.01 0.00 -0.02 -0.04 7.74 7.67 1nrbA4 SER 52 H -0.02 0.09 -1.34 -0.55 8.46 6.64 1nrbA4 SER 52 HA -0.02 -0.03 0.24 -0.75 4.49 3.93 1nrbA4 SER 52 HB2 -0.04 -0.07 0.03 -0.04 3.95 3.84 1nrbA4 SER 52 HB3 -0.05 0.03 -0.10 -0.04 3.93 3.78 1nrbA4 PRO 53 HA -0.02 0.03 0.41 -0.51 4.44 4.35 1nrbA4 PRO 53 HB2 -0.02 0.12 0.06 -0.04 2.28 2.40 1nrbA4 PRO 53 HB3 -0.01 -0.02 0.11 -0.04 2.02 2.05 1nrbA4 PRO 53 HG2 0.00 -0.02 0.06 -0.04 2.03 2.03 1nrbA4 PRO 53 HG3 -0.01 -0.01 0.09 -0.04 2.03 2.06 1nrbA4 PRO 53 HD2 -0.00 0.01 0.16 -0.04 3.68 3.81 1nrbA4 PRO 53 HD3 -0.01 0.20 0.15 -0.04 3.65 3.95 1nrbA4 THR 54 H -0.02 0.17 0.20 -0.55 8.28 8.08 1nrbA4 THR 54 HA -0.02 0.01 0.97 -0.75 4.39 4.60 1nrbA4 THR 54 HB -0.00 -0.09 0.05 -0.04 4.32 4.23 1nrbA4 THR 54 HG23 -0.06 -0.00 -0.57 -0.04 1.22 0.55 1nrbA4 LYS 55 H 0.03 0.34 0.16 -0.55 8.42 8.40 1nrbA4 LYS 55 HA -0.04 -0.06 0.29 -0.75 4.32 3.76 1nrbA4 LYS 55 HB2 -0.05 -0.04 0.11 -0.04 1.87 1.85 1nrbA4 LYS 55 HB3 0.07 -0.02 0.19 -0.04 1.79 1.99 1nrbA4 LYS 55 HG2 -0.09 -0.01 -0.01 -0.04 1.46 1.31 1nrbA4 LYS 55 HG3 -0.02 0.10 -0.19 -0.04 1.46 1.31 1nrbA4 LYS 55 HD2 -0.06 0.10 -0.03 -0.04 1.69 1.66 1nrbA4 LYS 55 HD3 -0.04 -0.10 -0.13 -0.04 1.68 1.36 1nrbA4 LYS 55 HE2 -0.08 -0.09 -0.04 -0.04 2.99 2.74 1nrbA4 LYS 55 HE3 -0.12 -0.02 0.01 -0.04 2.99 2.82 1nrbA4 THR 56 H -0.02 0.03 0.25 -0.55 8.28 7.99 1nrbA4 THR 56 HA -0.00 0.11 0.54 -0.75 4.39 4.29 1nrbA4 THR 56 HB -0.02 -0.18 0.21 -0.04 4.32 4.30 1nrbA4 THR 56 HG23 -0.01 0.02 -0.06 -0.04 1.22 1.13 1nrbA4 SER 57 H -0.02 0.08 0.01 -0.55 8.46 7.99 1nrbA4 SER 57 HA -0.01 0.17 0.55 -0.75 4.49 4.45 1nrbA4 SER 57 HB2 -0.01 -0.01 0.15 -0.04 3.95 4.05 1nrbA4 SER 57 HB3 -0.01 0.08 -0.22 -0.04 3.93 3.75 1nrbA4 GLY 58 H -0.03 0.22 0.03 -0.55 8.43 8.11 1nrbA4 GLY 58 HA2 -0.02 0.12 0.49 -0.51 4.01 4.08 1nrbA4 GLY 58 HA3 -0.02 0.03 0.34 -0.51 4.01 3.85 1nrbA4 LYS 59 H -0.03 0.17 0.16 -0.55 8.42 8.17 1nrbA4 LYS 59 HA -0.04 0.20 0.96 -0.75 4.32 4.68 1nrbA4 LYS 59 HB2 -0.02 -0.05 0.01 -0.04 1.87 1.77 1nrbA4 LYS 59 HB3 -0.03 0.08 -0.13 -0.04 1.79 1.67 1nrbA4 LYS 59 HG2 -0.04 0.08 -0.00 -0.04 1.46 1.47 1nrbA4 LYS 59 HG3 -0.02 -0.01 -0.03 -0.04 1.46 1.35 1nrbA4 LYS 59 HD2 -0.03 0.05 0.04 -0.04 1.69 1.71 1nrbA4 LYS 59 HD3 -0.04 0.00 0.10 -0.04 1.68 1.70 1nrbA4 LYS 59 HE2 -0.02 -0.01 0.00 -0.04 2.99 2.93 1nrbA4 LYS 59 HE3 -0.02 0.00 0.01 -0.04 2.99 2.94 1nrbA4 CYS 60 H -0.05 0.08 0.14 -0.55 8.50 8.12 1nrbA4 CYS 60 HA -0.05 0.29 0.22 -0.75 4.58 4.28 1nrbA4 CYS 60 HB2 -0.08 -0.02 0.07 -0.04 2.97 2.90 1nrbA4 CYS 60 HB3 -0.05 -0.05 0.18 -0.04 2.97 3.01 1nrbA4 ASN 61 H -0.03 0.32 0.32 -0.55 8.53 8.59 1nrbA4 ASN 61 HA -0.02 0.19 0.94 -0.75 4.76 5.11 1nrbA4 ASN 61 HB2 -0.02 -0.00 -0.08 -0.04 2.88 2.74 1nrbA4 ASN 61 HB3 -0.02 -0.05 0.12 -0.04 2.79 2.80 1nrbA4 ASN 61 HD21 -0.01 -0.04 -0.04 -0.04 7.03 6.90 1nrbA4 ASN 61 HD22 -0.01 -0.01 -0.06 -0.04 7.74 7.62 1nrbA4 PRO 62 HA -0.01 -0.03 0.35 -0.51 4.44 4.24 1nrbA4 PRO 62 HB2 -0.01 0.04 0.13 -0.04 2.28 2.40 1nrbA4 PRO 62 HB3 -0.01 -0.01 0.07 -0.04 2.02 2.04 1nrbA4 PRO 62 HG2 -0.01 0.03 0.10 -0.04 2.03 2.11 1nrbA4 PRO 62 HG3 -0.01 0.02 0.06 -0.04 2.03 2.07 1nrbA4 PRO 62 HD2 -0.01 0.10 0.20 -0.04 3.68 3.93 1nrbA4 PRO 62 HD3 -0.01 0.24 0.08 -0.04 3.65 3.92 1nrbA4 ALA 63 H -0.01 0.14 0.22 -0.55 8.40 8.20 1nrbA4 ALA 63 HA -0.01 0.21 0.70 -0.75 4.34 4.49 1nrbA4 ALA 63 HB3 -0.01 0.04 -0.00 -0.04 1.41 1.40