============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 15 rings ring int. center anis. iso. HIS 10 0.900 -8.264 4.963 -4.176 -99.200 -91.000 HIS 12 0.900 -8.750 2.227 3.736 -99.200 -91.000 TYR 14 0.840 -1.245 4.084 -1.635 -99.200 -91.000 HIS 24 0.900 -0.812 7.334 9.534 -99.200 -91.000 TYR 27 0.840 6.228 4.358 6.962 -99.200 -91.000 PHE 38 1.000 -4.720 -6.866 6.248 -99.200 -91.000 TRP 39 1.040 2.317 -7.949 -2.002 -99.200 -91.000 TRP6 39 1.020 2.156 -5.830 -3.110 -99.200 -91.000 TRP 47 1.040 2.930 1.185 -9.937 -99.200 -91.000 TRP6 47 1.020 1.797 2.842 -8.633 -99.200 -91.000 HIS 52 0.900 -7.793 -5.969 3.749 -99.200 -91.000 PHE 55 1.000 -5.745 0.566 0.620 -99.200 -91.000 TRP 65 1.040 2.396 1.940 5.915 -99.200 -91.000 TRP6 65 1.020 1.069 3.562 7.088 -99.200 -91.000 TYR 69 0.840 2.431 -2.810 7.253 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1pijA1 ALA 1 HA -0.02 -0.02 0.12 -0.75 4.34 3.66 1pijA1 ALA 1 HB3 -0.02 -0.02 0.01 -0.04 1.41 1.34 1pijA1 SER 2 H -0.03 0.10 -0.01 -0.55 8.46 7.97 1pijA1 SER 2 HA -0.04 0.11 0.57 -0.75 4.49 4.38 1pijA1 SER 2 HB2 -0.03 -0.02 0.16 -0.04 3.95 4.02 1pijA1 SER 2 HB3 -0.04 0.01 0.09 -0.04 3.93 3.95 1pijA1 GLU 3 H -0.04 0.49 -0.17 -0.55 8.60 8.33 1pijA1 GLU 3 HA -0.05 0.07 0.29 -0.75 4.29 3.85 1pijA1 GLU 3 HB2 -0.04 -0.09 -0.01 -0.04 2.09 1.90 1pijA1 GLU 3 HB3 -0.06 -0.02 -0.13 -0.04 1.99 1.74 1pijA1 GLU 3 HG2 -0.03 0.22 -0.09 -0.04 2.34 2.39 1pijA1 GLU 3 HG3 -0.04 0.06 -0.00 -0.04 2.34 2.32 1pijA1 PRO 4 HA -0.15 0.05 0.43 -0.51 4.44 4.26 1pijA1 PRO 4 HB2 -0.09 0.07 -0.00 -0.04 2.28 2.21 1pijA1 PRO 4 HB3 -0.08 0.01 0.12 -0.04 2.02 2.03 1pijA1 PRO 4 HG2 -0.06 -0.00 0.04 -0.04 2.03 1.96 1pijA1 PRO 4 HG3 -0.04 0.01 0.07 -0.04 2.03 2.03 1pijA1 PRO 4 HD2 -0.06 0.24 0.29 -0.04 3.68 4.12 1pijA1 PRO 4 HD3 -0.05 0.16 0.23 -0.04 3.65 3.95 1pijA1 ARG 5 H -0.35 0.07 0.15 -0.55 8.46 7.78 1pijA1 ARG 5 HA -0.50 0.17 0.49 -0.75 4.34 3.75 1pijA1 ARG 5 HB2 -0.56 -0.05 0.15 -0.04 1.90 1.40 1pijA1 ARG 5 HB3 -1.46 0.03 0.01 -0.04 1.80 0.33 1pijA1 ARG 5 HG2 -2.67 0.01 -0.00 -0.04 1.67 -1.03 1pijA1 ARG 5 HG3 -0.81 -0.01 0.07 -0.04 1.67 0.89 1pijA1 ARG 5 HD2 -0.49 -0.02 0.03 -0.04 3.22 2.70 1pijA1 ARG 5 HD3 -1.00 -0.00 0.00 -0.04 3.22 2.18 1pijA1 ALA 6 H 0.16 0.69 0.29 -0.55 8.40 8.99 1pijA1 ALA 6 HA -0.06 0.02 0.32 -0.75 4.34 3.86 1pijA1 ALA 6 HB3 -0.11 -0.02 -0.07 -0.04 1.41 1.17 1pijA1 GLU 7 H 0.18 0.11 0.14 -0.55 8.60 8.48 1pijA1 GLU 7 HA 0.22 0.09 0.56 -0.75 4.29 4.40 1pijA1 GLU 7 HB2 0.20 -0.02 -0.13 -0.04 2.09 2.10 1pijA1 GLU 7 HB3 0.15 0.04 0.02 -0.04 1.99 2.16 1pijA1 GLU 7 HG2 0.10 0.02 0.01 -0.04 2.34 2.43 1pijA1 GLU 7 HG3 0.11 0.08 0.01 -0.04 2.34 2.49 1pijA1 ASP 8 H 0.23 0.15 0.13 -0.55 8.40 8.36 1pijA1 ASP 8 HA 0.32 0.00 0.49 -0.75 4.63 4.69 1pijA1 ASP 8 HB2 0.13 0.04 0.18 -0.04 2.71 3.02 1pijA1 ASP 8 HB3 0.11 0.08 0.11 -0.04 2.70 2.97 1pijA1 GLY 9 H 0.33 0.67 0.22 -0.55 8.43 9.10 1pijA1 GLY 9 HA2 0.22 -0.07 0.25 -0.51 4.01 3.90 1pijA1 GLY 9 HA3 0.15 0.07 0.40 -0.51 4.01 4.11 1pijA1 HIS 10 H 0.37 0.56 -0.30 -0.55 8.41 8.50 1pijA1 HIS 10 HA 0.04 0.03 0.37 -0.75 4.63 4.31 1pijA1 HIS 10 HB2 0.05 -0.04 0.13 -0.04 3.26 3.37 1pijA1 HIS 10 HB3 -0.02 -0.07 0.08 -0.04 3.20 3.16 1pijA1 HIS 10 HD2 -0.27 -0.00 -0.26 -0.04 6.97 6.40 1pijA1 HIS 10 HE1 -0.04 0.02 -0.09 -0.04 7.75 7.59 1pijA1 ALA 11 H 0.19 0.20 -0.08 -0.55 8.40 8.17 1pijA1 ALA 11 HA -0.13 0.14 0.26 -0.75 4.34 3.85 1pijA1 ALA 11 HB3 -0.41 0.06 0.05 -0.04 1.41 1.06 1pijA1 HIS 12 H -0.15 0.23 0.12 -0.55 8.41 8.07 1pijA1 HIS 12 HA 0.09 0.10 0.33 -0.75 4.63 4.40 1pijA1 HIS 12 HB2 0.29 0.10 -0.16 -0.04 3.26 3.45 1pijA1 HIS 12 HB3 0.19 -0.12 0.16 -0.04 3.20 3.39 1pijA1 HIS 12 HD2 -1.30 0.04 -0.12 -0.04 6.97 5.55 1pijA1 HIS 12 HE1 0.00 -0.00 -0.01 -0.04 7.75 7.69 1pijA1 ASP 13 H 0.20 0.12 -0.21 -0.55 8.40 7.95 1pijA1 ASP 13 HA 0.24 0.06 0.26 -0.75 4.63 4.45 1pijA1 ASP 13 HB2 0.33 0.03 0.11 -0.04 2.71 3.14 1pijA1 ASP 13 HB3 0.43 0.04 0.13 -0.04 2.70 3.27 1pijA1 TYR 14 H 0.41 0.38 -0.26 -0.55 8.29 8.28 1pijA1 TYR 14 HA 0.26 0.21 0.69 -0.75 4.56 4.97 1pijA1 TYR 14 HB2 0.53 0.02 0.10 -0.04 3.06 3.66 1pijA1 TYR 14 HB3 0.32 -0.13 0.17 -0.04 2.98 3.30 1pijA1 TYR 14 HD2 0.20 -0.07 -0.22 -0.04 7.15 7.03 1pijA1 TYR 14 HE2 0.19 0.02 -0.29 -0.04 6.85 6.73 1pijA1 VAL 15 H -0.43 0.74 0.42 -0.55 8.24 8.42 1pijA1 VAL 15 HA -0.14 0.01 0.78 -0.75 4.13 4.02 1pijA1 VAL 15 HB -0.12 -0.08 0.06 -0.04 2.12 1.95 1pijA1 VAL 15 HG13 0.04 0.05 -0.18 -0.04 0.97 0.83 1pijA1 VAL 15 HG23 -0.04 -0.02 -0.12 -0.04 0.95 0.73 1pijA1 ASN 16 H -0.10 0.16 0.13 -0.55 8.53 8.17 1pijA1 ASN 16 HA -0.12 0.08 0.60 -0.75 4.76 4.56 1pijA1 ASN 16 HB2 0.09 -0.02 0.13 -0.04 2.88 3.03 1pijA1 ASN 16 HB3 0.03 0.04 0.01 -0.04 2.79 2.82 1pijA1 ASN 16 HD21 0.29 -0.14 0.04 -0.04 7.03 7.17 1pijA1 ASN 16 HD22 0.51 0.66 0.07 -0.04 7.74 8.94 1pijA1 GLU 17 H -0.12 0.08 -0.06 -0.55 8.60 7.96 1pijA1 GLU 17 HA -0.13 0.27 0.78 -0.75 4.29 4.45 1pijA1 GLU 17 HB2 -0.08 0.07 0.05 -0.04 2.09 2.09 1pijA1 GLU 17 HB3 -0.10 -0.05 0.17 -0.04 1.99 1.96 1pijA1 GLU 17 HG2 -0.15 -0.22 -0.11 -0.04 2.34 1.82 1pijA1 GLU 17 HG3 -0.11 0.10 0.07 -0.04 2.34 2.36 1pijA1 ALA 18 H -0.12 0.87 0.21 -0.55 8.40 8.81 1pijA1 ALA 18 HA -0.11 0.01 0.18 -0.75 4.34 3.67 1pijA1 ALA 18 HB3 -0.01 0.07 0.01 -0.04 1.41 1.44 1pijA1 ALA 19 H -0.25 0.09 -0.25 -0.55 8.40 7.45 1pijA1 ALA 19 HA -0.51 0.10 0.26 -0.75 4.34 3.43 1pijA1 ALA 19 HB3 -0.17 0.01 0.02 -0.04 1.41 1.23 1pijA1 ASP 20 H -0.23 0.32 -0.33 -0.55 8.40 7.60 1pijA1 ASP 20 HA -0.13 0.02 0.40 -0.75 4.63 4.15 1pijA1 ASP 20 HB2 -0.10 -0.10 0.17 -0.04 2.71 2.64 1pijA1 ASP 20 HB3 -0.13 0.06 0.11 -0.04 2.70 2.70 1pijA1 ALA 21 H -0.45 0.45 -0.36 -0.55 8.40 7.50 1pijA1 ALA 21 HA -0.10 0.00 0.23 -0.75 4.34 3.72 1pijA1 ALA 21 HB3 -0.32 0.04 0.08 -0.04 1.41 1.17 1pijA1 SER 22 H -0.36 0.57 -0.59 -0.55 8.46 7.53 1pijA1 SER 22 HA -0.04 0.14 0.40 -0.75 4.49 4.23 1pijA1 SER 22 HB2 -0.12 -0.00 0.08 -0.04 3.95 3.86 1pijA1 SER 22 HB3 -0.06 -0.04 0.04 -0.04 3.93 3.82 1pijA1 GLY 23 H -0.07 0.21 -0.36 -0.55 8.43 7.66 1pijA1 GLY 23 HA2 -0.01 0.03 0.42 -0.51 4.01 3.94 1pijA1 GLY 23 HA3 -0.00 -0.03 0.23 -0.51 4.01 3.70 1pijA1 HIS 24 H 0.07 0.52 -0.35 -0.55 8.41 8.10 1pijA1 HIS 24 HA 0.06 0.03 0.47 -0.75 4.63 4.44 1pijA1 HIS 24 HB2 0.05 -0.05 0.12 -0.04 3.26 3.34 1pijA1 HIS 24 HB3 -0.10 0.06 0.15 -0.04 3.20 3.26 1pijA1 HIS 24 HD2 0.27 0.00 0.01 -0.04 6.97 7.21 1pijA1 HIS 24 HE1 0.33 0.02 -0.02 -0.04 7.75 8.03 1pijA1 PRO 25 HA 0.03 0.13 0.23 -0.51 4.44 4.32 1pijA1 PRO 25 HB2 0.05 -0.06 0.06 -0.04 2.28 2.30 1pijA1 PRO 25 HB3 0.03 0.03 0.06 -0.04 2.02 2.09 1pijA1 PRO 25 HG2 -0.02 -0.01 0.10 -0.04 2.03 2.06 1pijA1 PRO 25 HG3 -0.01 0.09 0.10 -0.04 2.03 2.17 1pijA1 PRO 25 HD2 -0.19 -0.00 0.22 -0.04 3.68 3.67 1pijA1 PRO 25 HD3 -0.06 0.37 0.37 -0.04 3.65 4.29 1pijA1 ARG 26 H 0.35 0.06 -0.19 -0.55 8.46 8.12 1pijA1 ARG 26 HA 0.15 0.08 0.44 -0.75 4.34 4.26 1pijA1 ARG 26 HB2 0.66 -0.03 0.01 -0.04 1.90 2.50 1pijA1 ARG 26 HB3 0.42 0.06 0.08 -0.04 1.80 2.32 1pijA1 ARG 26 HG2 0.21 -0.06 -0.01 -0.04 1.67 1.76 1pijA1 ARG 26 HG3 0.30 0.00 0.02 -0.04 1.67 1.95 1pijA1 ARG 26 HD2 0.14 -0.03 0.00 -0.04 3.22 3.30 1pijA1 ARG 26 HD3 0.20 0.06 0.04 -0.04 3.22 3.48 1pijA1 TYR 27 H 0.01 0.63 -0.56 -0.55 8.29 7.82 1pijA1 TYR 27 HA -1.09 0.00 0.57 -0.75 4.56 3.29 1pijA1 TYR 27 HB2 -1.31 -0.13 0.02 -0.04 3.06 1.59 1pijA1 TYR 27 HB3 -0.45 0.25 0.08 -0.04 2.98 2.82 1pijA1 TYR 27 HD2 -1.44 -0.06 -0.15 -0.04 7.15 5.47 1pijA1 TYR 27 HE2 -0.53 -0.06 -0.14 -0.04 6.85 6.09 1pijA1 GLN 28 H -0.48 0.40 0.10 -0.55 8.47 7.94 1pijA1 GLN 28 HA -0.28 0.09 0.66 -0.75 4.36 4.08 1pijA1 GLN 28 HB2 -0.16 0.08 0.09 -0.04 2.15 2.12 1pijA1 GLN 28 HB3 -0.27 -0.02 -0.03 -0.04 2.02 1.66 1pijA1 GLN 28 HG2 -0.09 -0.02 0.01 -0.04 2.40 2.26 1pijA1 GLN 28 HG3 -0.15 -0.05 0.06 -0.04 2.39 2.21 1pijA1 GLN 28 HE21 -0.03 -0.01 0.01 -0.04 6.97 6.90 1pijA1 GLN 28 HE22 -0.03 -0.01 -0.00 -0.04 7.69 7.61 1pijA1 GLU 29 H -0.21 0.11 0.10 -0.55 8.60 8.06 1pijA1 GLU 29 HA -0.10 0.02 0.26 -0.75 4.29 3.71 1pijA1 GLU 29 HB2 -0.10 -0.00 0.10 -0.04 2.09 2.05 1pijA1 GLU 29 HB3 -0.06 -0.00 -0.01 -0.04 1.99 1.88 1pijA1 GLU 29 HG2 -0.04 0.03 0.04 -0.04 2.34 2.32 1pijA1 GLU 29 HG3 -0.09 0.03 0.11 -0.04 2.34 2.35 1pijA1 GLY 30 H -0.01 0.13 0.10 -0.55 8.43 8.11 1pijA1 GLY 30 HA2 -0.03 -0.03 0.22 -0.51 4.01 3.66 1pijA1 GLY 30 HA3 -0.07 0.05 0.23 -0.51 4.01 3.71 1pijA1 GLN 31 H -0.43 0.37 -0.52 -0.55 8.47 7.34 1pijA1 GLN 31 HA -0.19 0.05 0.58 -0.75 4.36 4.04 1pijA1 GLN 31 HB2 -0.94 0.06 0.07 -0.04 2.15 1.30 1pijA1 GLN 31 HB3 -1.11 -0.07 -0.08 -0.04 2.02 0.73 1pijA1 GLN 31 HG2 -0.44 -0.03 -0.07 -0.04 2.40 1.81 1pijA1 GLN 31 HG3 -0.45 0.09 -0.22 -0.04 2.39 1.77 1pijA1 GLN 31 HE21 0.09 0.07 0.01 -0.04 6.97 7.10 1pijA1 GLN 31 HE22 0.06 -0.05 -0.05 -0.04 7.69 7.61 1pijA1 LEU 32 H 0.07 0.24 0.17 -0.55 8.37 8.30 1pijA1 LEU 32 HA 0.13 0.32 0.70 -0.75 4.35 4.75 1pijA1 LEU 32 HB2 -0.07 0.02 0.06 -0.04 1.64 1.61 1pijA1 LEU 32 HB3 -0.13 0.03 0.08 -0.04 1.64 1.58 1pijA1 LEU 32 HG -0.05 0.07 0.10 -0.04 1.64 1.72 1pijA1 LEU 32 HD13 -0.02 0.06 -0.26 -0.04 0.93 0.67 1pijA1 LEU 32 HD23 -0.11 -0.02 -0.00 -0.04 0.89 0.72 1pijA1 CYS 33 H 0.08 0.75 0.09 -0.55 8.50 8.86 1pijA1 CYS 33 HA 0.10 -0.05 0.34 -0.75 4.58 4.22 1pijA1 CYS 33 HB2 0.03 0.14 0.07 -0.04 2.97 3.17 1pijA1 CYS 33 HB3 0.35 -0.02 -0.16 -0.04 2.97 3.10 1pijA1 GLU 34 H -0.51 0.63 -0.06 -0.55 8.60 8.11 1pijA1 GLU 34 HA -2.55 0.01 0.28 -0.75 4.29 1.27 1pijA1 GLU 34 HB2 -0.75 -0.03 0.04 -0.04 2.09 1.31 1pijA1 GLU 34 HB3 -0.61 0.00 0.05 -0.04 1.99 1.39 1pijA1 GLU 34 HG2 -0.27 -0.02 -0.06 -0.04 2.34 1.95 1pijA1 GLU 34 HG3 -0.31 0.06 -0.30 -0.04 2.34 1.74 1pijA1 ASN 35 H -0.20 0.42 -0.47 -0.55 8.53 7.74 1pijA1 ASN 35 HA -0.14 0.17 0.75 -0.75 4.76 4.79 1pijA1 ASN 35 HB2 -0.02 -0.03 0.19 -0.04 2.88 2.98 1pijA1 ASN 35 HB3 -0.10 -0.04 0.01 -0.04 2.79 2.62 1pijA1 ASN 35 HD21 -0.06 -0.07 0.06 -0.04 7.03 6.91 1pijA1 ASN 35 HD22 -0.03 0.59 0.29 -0.04 7.74 8.55 1pijA1 CYS 36 H -0.10 0.55 -0.19 -0.55 8.50 8.22 1pijA1 CYS 36 HA -0.67 0.13 0.74 -0.75 4.58 4.02 1pijA1 CYS 36 HB2 0.04 0.00 0.04 -0.04 2.97 3.01 1pijA1 CYS 36 HB3 0.02 0.12 0.14 -0.04 2.97 3.21 1pijA1 ALA 37 H -0.68 0.74 0.26 -0.55 8.40 8.17 1pijA1 ALA 37 HA -0.22 0.09 0.37 -0.75 4.34 3.82 1pijA1 ALA 37 HB3 -0.59 0.00 -0.14 -0.04 1.41 0.65 1pijA1 PHE 38 H -0.46 -0.04 -0.49 -0.55 8.34 6.80 1pijA1 PHE 38 HA -0.16 0.24 0.68 -0.75 4.62 4.63 1pijA1 PHE 38 HB2 -0.43 -0.06 -0.10 -0.04 3.15 2.51 1pijA1 PHE 38 HB3 -0.76 -0.03 -0.05 -0.04 3.06 2.18 1pijA1 PHE 38 HD2 -0.19 0.06 -0.16 -0.04 7.28 6.95 1pijA1 PHE 38 HE2 0.02 0.15 -0.05 -0.04 7.38 7.46 1pijA1 PHE 38 HZ 0.05 -0.00 -0.04 -0.04 7.32 7.29 1pijA1 TRP 39 H 0.13 0.54 -0.30 -0.55 7.97 7.79 1pijA1 TRP 39 HA -0.07 -0.05 0.50 -0.75 4.62 4.25 1pijA1 TRP 39 HB2 -0.07 0.10 0.15 -0.04 3.23 3.36 1pijA1 TRP 39 HB3 -0.06 0.06 0.06 -0.04 3.23 3.24 1pijA1 TRP 39 HD1 -0.02 0.04 -0.09 -0.04 7.22 7.11 1pijA1 TRP 39 HE1 -0.00 -0.13 -0.10 -0.04 10.20 9.93 1pijA1 TRP 39 HE3 -0.04 -0.00 -0.24 -0.04 7.59 7.27 1pijA1 TRP 39 HZ2 0.02 -0.09 -0.29 -0.04 7.44 7.03 1pijA1 TRP 39 HZ3 0.01 -0.00 -0.45 -0.04 7.13 6.65 1pijA1 TRP 39 HH2 0.03 -0.10 -0.25 -0.04 7.19 6.82 1pijA1 GLY 40 H -0.91 0.58 0.19 -0.55 8.43 7.74 1pijA1 GLY 40 HA2 -0.25 0.15 0.71 -0.51 4.01 4.11 1pijA1 GLY 40 HA3 -0.46 -0.11 0.36 -0.51 4.01 3.29 1pijA1 GLU 41 H -0.67 0.17 0.25 -0.55 8.60 7.80 1pijA1 GLU 41 HA -0.11 0.17 0.64 -0.75 4.29 4.24 1pijA1 GLU 41 HB2 -0.13 -0.02 -0.00 -0.04 2.09 1.90 1pijA1 GLU 41 HB3 -0.01 0.04 0.12 -0.04 1.99 2.10 1pijA1 GLU 41 HG2 0.00 0.08 0.03 -0.04 2.34 2.41 1pijA1 GLU 41 HG3 -0.11 -0.04 -0.44 -0.04 2.34 1.71 1pijA1 ALA 42 H 0.23 0.17 0.15 -0.55 8.40 8.40 1pijA1 ALA 42 HA 0.28 0.03 0.69 -0.75 4.34 4.58 1pijA1 ALA 42 HB3 0.28 0.00 0.02 -0.04 1.41 1.68 1pijA1 VAL 43 H 0.16 0.65 0.53 -0.55 8.24 9.02 1pijA1 VAL 43 HA 0.03 0.16 0.83 -0.75 4.13 4.40 1pijA1 VAL 43 HB 0.09 -0.00 0.06 -0.04 2.12 2.22 1pijA1 VAL 43 HG13 0.01 0.01 -0.08 -0.04 0.97 0.87 1pijA1 VAL 43 HG23 -0.05 0.01 -0.08 -0.04 0.95 0.79 1pijA1 GLN 44 H 0.20 0.41 0.29 -0.55 8.47 8.83 1pijA1 GLN 44 HA 0.11 0.10 0.60 -0.75 4.36 4.41 1pijA1 GLN 44 HB2 0.09 -0.03 0.08 -0.04 2.15 2.25 1pijA1 GLN 44 HB3 0.06 0.18 -0.15 -0.04 2.02 2.07 1pijA1 GLN 44 HG2 0.07 -0.02 -0.13 -0.04 2.40 2.29 1pijA1 GLN 44 HG3 0.14 -0.02 -0.15 -0.04 2.39 2.31 1pijA1 GLN 44 HE21 0.05 -0.03 -0.09 -0.04 6.97 6.85 1pijA1 GLN 44 HE22 -0.01 0.02 -0.04 -0.04 7.69 7.61 1pijA1 ASP 45 H 0.13 0.20 0.14 -0.55 8.40 8.33 1pijA1 ASP 45 HA 0.13 0.05 0.35 -0.75 4.63 4.40 1pijA1 ASP 45 HB2 0.18 0.04 0.15 -0.04 2.71 3.04 1pijA1 ASP 45 HB3 0.13 0.03 0.12 -0.04 2.70 2.94 1pijA1 GLY 46 H 0.13 0.08 -0.16 -0.55 8.43 7.93 1pijA1 GLY 46 HA2 0.01 -0.00 0.31 -0.51 4.01 3.82 1pijA1 GLY 46 HA3 -0.10 0.09 0.53 -0.51 4.01 4.03 1pijA1 TRP 47 H 0.33 0.64 0.04 -0.55 7.97 8.44 1pijA1 TRP 47 HA 0.20 0.04 1.04 -0.75 4.62 5.14 1pijA1 TRP 47 HB2 0.07 0.02 0.07 -0.04 3.23 3.35 1pijA1 TRP 47 HB3 0.09 0.08 -0.10 -0.04 3.23 3.26 1pijA1 TRP 47 HD1 0.06 0.07 -0.19 -0.04 7.22 7.12 1pijA1 TRP 47 HE1 0.06 0.01 -0.01 -0.04 10.20 10.21 1pijA1 TRP 47 HE3 0.10 0.11 -0.62 -0.04 7.59 7.14 1pijA1 TRP 47 HZ2 0.07 -0.01 -0.00 -0.04 7.44 7.46 1pijA1 TRP 47 HZ3 0.17 0.00 0.10 -0.04 7.13 7.36 1pijA1 TRP 47 HH2 0.13 0.04 0.00 -0.04 7.19 7.32 1pijA1 GLY 48 H 0.43 0.91 0.33 -0.55 8.43 9.55 1pijA1 GLY 48 HA2 0.03 0.02 0.68 -0.51 4.01 4.23 1pijA1 GLY 48 HA3 -0.10 0.06 0.36 -0.51 4.01 3.82 1pijA1 ARG 49 H -0.56 0.53 0.30 -0.55 8.46 8.17 1pijA1 ARG 49 HA -0.16 0.14 0.66 -0.75 4.34 4.23 1pijA1 ARG 49 HB2 -0.37 -0.13 0.21 -0.04 1.90 1.56 1pijA1 ARG 49 HB3 -0.19 0.06 -0.00 -0.04 1.80 1.62 1pijA1 ARG 49 HG2 -0.10 0.07 -0.05 -0.04 1.67 1.55 1pijA1 ARG 49 HG3 -0.17 -0.01 0.04 -0.04 1.67 1.49 1pijA1 ARG 49 HD2 -0.09 0.03 -0.01 -0.04 3.22 3.12 1pijA1 ARG 49 HD3 -0.13 -0.05 0.01 -0.04 3.22 3.00 1pijA1 CYS 50 H -0.10 0.30 0.14 -0.55 8.50 8.29 1pijA1 CYS 50 HA -0.12 0.21 0.76 -0.75 4.58 4.68 1pijA1 CYS 50 HB2 -0.12 -0.00 -0.11 -0.04 2.97 2.70 1pijA1 CYS 50 HB3 -0.08 0.03 0.04 -0.04 2.97 2.93 1pijA1 THR 51 H -0.11 0.82 0.09 -0.55 8.28 8.53 1pijA1 THR 51 HA -0.03 0.03 0.13 -0.75 4.39 3.77 1pijA1 THR 51 HB 0.01 -0.04 0.11 -0.04 4.32 4.36 1pijA1 THR 51 HG23 -0.11 -0.00 -0.14 -0.04 1.22 0.93 1pijA1 HIS 52 H 0.10 0.60 0.11 -0.55 8.41 8.68 1pijA1 HIS 52 HA -0.06 0.23 0.71 -0.75 4.63 4.75 1pijA1 HIS 52 HB2 0.06 -0.05 -0.16 -0.04 3.26 3.08 1pijA1 HIS 52 HB3 -0.01 -0.06 -0.10 -0.04 3.20 2.98 1pijA1 HIS 52 HD2 -0.34 -0.04 -0.11 -0.04 6.97 6.43 1pijA1 HIS 52 HE1 -0.87 0.03 -0.04 -0.04 7.75 6.83 1pijA1 PRO 53 HA 0.03 0.10 0.33 -0.51 4.44 4.39 1pijA1 PRO 53 HB2 -0.00 -0.03 0.13 -0.04 2.28 2.34 1pijA1 PRO 53 HB3 -0.00 0.07 0.08 -0.04 2.02 2.12 1pijA1 PRO 53 HG2 -0.05 0.06 0.08 -0.04 2.03 2.08 1pijA1 PRO 53 HG3 -0.02 0.08 0.07 -0.04 2.03 2.12 1pijA1 PRO 53 HD2 -0.09 0.10 0.17 -0.04 3.68 3.81 1pijA1 PRO 53 HD3 -0.03 0.23 0.16 -0.04 3.65 3.96 1pijA1 ASP 54 H 0.07 0.15 -0.13 -0.55 8.40 7.94 1pijA1 ASP 54 HA 0.02 0.12 0.43 -0.75 4.63 4.44 1pijA1 ASP 54 HB2 -0.06 0.01 0.16 -0.04 2.71 2.78 1pijA1 ASP 54 HB3 -0.00 0.02 0.08 -0.04 2.70 2.76 1pijA1 PHE 55 H 0.10 0.55 -0.46 -0.55 8.34 7.98 1pijA1 PHE 55 HA 0.06 0.04 0.52 -0.75 4.62 4.49 1pijA1 PHE 55 HB2 0.06 -0.10 -0.40 -0.04 3.15 2.66 1pijA1 PHE 55 HB3 -0.01 0.10 -0.01 -0.04 3.06 3.10 1pijA1 PHE 55 HD2 -0.18 0.01 -0.10 -0.04 7.28 6.97 1pijA1 PHE 55 HE2 -0.36 -0.08 -0.08 -0.04 7.38 6.82 1pijA1 PHE 55 HZ 0.19 -0.01 -0.08 -0.04 7.32 7.38 1pijA1 ASP 56 H 0.16 0.70 0.31 -0.55 8.40 9.02 1pijA1 ASP 56 HA 0.03 0.02 0.41 -0.75 4.63 4.33 1pijA1 ASP 56 HB2 0.03 0.07 0.18 -0.04 2.71 2.96 1pijA1 ASP 56 HB3 0.03 -0.02 0.06 -0.04 2.70 2.72 1pijA1 GLU 57 H 0.03 0.05 -0.36 -0.55 8.60 7.78 1pijA1 GLU 57 HA -0.01 -0.01 0.41 -0.75 4.29 3.92 1pijA1 GLU 57 HB2 -0.04 0.03 -0.11 -0.04 2.09 1.93 1pijA1 GLU 57 HB3 0.03 -0.02 -0.08 -0.04 1.99 1.87 1pijA1 GLU 57 HG2 0.03 -0.00 0.05 -0.04 2.34 2.37 1pijA1 GLU 57 HG3 0.04 0.02 0.13 -0.04 2.34 2.48 1pijA1 VAL 58 H -0.11 0.63 -0.19 -0.55 8.24 8.03 1pijA1 VAL 58 HA -0.11 0.18 0.73 -0.75 4.13 4.18 1pijA1 VAL 58 HB -0.20 0.04 -0.09 -0.04 2.12 1.83 1pijA1 VAL 58 HG13 -0.24 -0.03 -0.18 -0.04 0.97 0.47 1pijA1 VAL 58 HG23 -0.67 -0.05 -0.07 -0.04 0.95 0.11 1pijA1 LEU 59 H -0.07 0.75 0.01 -0.55 8.37 8.52 1pijA1 LEU 59 HA 0.04 0.09 0.68 -0.75 4.35 4.40 1pijA1 LEU 59 HB2 -0.03 0.13 -0.11 -0.04 1.64 1.59 1pijA1 LEU 59 HB3 -0.05 -0.08 -0.17 -0.04 1.64 1.30 1pijA1 LEU 59 HG 0.29 -0.00 -0.21 -0.04 1.64 1.68 1pijA1 LEU 59 HD13 0.01 -0.02 -0.25 -0.04 0.93 0.64 1pijA1 LEU 59 HD23 0.03 -0.02 -0.13 -0.04 0.89 0.73 1pijA1 VAL 60 H 0.17 0.53 0.30 -0.55 8.24 8.69 1pijA1 VAL 60 HA 0.34 0.04 0.67 -0.75 4.13 4.43 1pijA1 VAL 60 HB 0.32 -0.01 -0.02 -0.04 2.12 2.37 1pijA1 VAL 60 HG13 -0.12 0.03 -0.12 -0.04 0.97 0.71 1pijA1 VAL 60 HG23 0.25 -0.04 -0.21 -0.04 0.95 0.91 1pijA1 LYS 61 H 0.36 0.13 0.20 -0.55 8.42 8.55 1pijA1 LYS 61 HA -0.68 0.16 0.90 -0.75 4.32 3.94 1pijA1 LYS 61 HB2 -1.01 0.01 0.24 -0.04 1.87 1.07 1pijA1 LYS 61 HB3 -0.29 0.03 0.21 -0.04 1.79 1.70 1pijA1 LYS 61 HG2 -0.52 -0.17 0.13 -0.04 1.46 0.85 1pijA1 LYS 61 HG3 -1.50 0.16 0.16 -0.04 1.46 0.24 1pijA1 LYS 61 HD2 -1.09 -0.02 0.06 -0.04 1.69 0.60 1pijA1 LYS 61 HD3 -0.37 0.11 0.02 -0.04 1.68 1.40 1pijA1 LYS 61 HE2 -0.49 0.07 0.04 -0.04 2.99 2.57 1pijA1 LYS 61 HE3 -0.09 -0.03 0.01 -0.04 2.99 2.83 1pijA1 ALA 62 H -0.11 0.74 0.39 -0.55 8.40 8.87 1pijA1 ALA 62 HA -0.23 0.04 0.33 -0.75 4.34 3.73 1pijA1 ALA 62 HB3 -0.13 0.00 -0.03 -0.04 1.41 1.21 1pijA1 GLU 63 H -0.22 0.19 -0.11 -0.55 8.60 7.92 1pijA1 GLU 63 HA -0.13 0.09 0.61 -0.75 4.29 4.12 1pijA1 GLU 63 HB2 -0.19 0.09 0.11 -0.04 2.09 2.07 1pijA1 GLU 63 HB3 -0.13 -0.07 0.22 -0.04 1.99 1.98 1pijA1 GLU 63 HG2 -0.12 0.02 0.06 -0.04 2.34 2.26 1pijA1 GLU 63 HG3 -0.15 -0.07 0.02 -0.04 2.34 2.09 1pijA1 GLY 64 H -0.05 0.41 -0.56 -0.55 8.43 7.68 1pijA1 GLY 64 HA2 -0.12 -0.04 0.26 -0.51 4.01 3.60 1pijA1 GLY 64 HA3 -0.02 0.03 0.42 -0.51 4.01 3.93 1pijA1 TRP 65 H -0.13 0.60 0.30 -0.55 7.97 8.19 1pijA1 TRP 65 HA 0.08 0.02 0.35 -0.75 4.62 4.31 1pijA1 TRP 65 HB2 0.07 0.19 -0.11 -0.04 3.23 3.33 1pijA1 TRP 65 HB3 -0.01 -0.03 -0.06 -0.04 3.23 3.09 1pijA1 TRP 65 HD1 -0.29 -0.05 -0.34 -0.04 7.22 6.50 1pijA1 TRP 65 HE1 -0.84 -0.01 -0.07 -0.04 10.20 9.25 1pijA1 TRP 65 HE3 -0.03 -0.05 -0.35 -0.04 7.59 7.12 1pijA1 TRP 65 HZ2 -0.11 0.17 -0.31 -0.04 7.44 7.16 1pijA1 TRP 65 HZ3 -0.67 -0.01 -0.19 -0.04 7.13 6.23 1pijA1 TRP 65 HH2 -0.47 -0.09 -0.25 -0.04 7.19 6.34 1pijA1 CYS 66 H -1.18 0.27 0.11 -0.55 8.50 7.15 1pijA1 CYS 66 HA -0.10 0.24 0.45 -0.75 4.58 4.43 1pijA1 CYS 66 HB2 0.34 0.15 0.11 -0.04 2.97 3.53 1pijA1 CYS 66 HB3 0.25 0.01 -0.20 -0.04 2.97 2.98 1pijA1 SER 67 H -0.15 0.75 0.22 -0.55 8.46 8.73 1pijA1 SER 67 HA -0.53 0.11 0.38 -0.75 4.49 3.70 1pijA1 SER 67 HB2 0.18 0.01 0.02 -0.04 3.95 4.12 1pijA1 SER 67 HB3 0.17 0.01 0.01 -0.04 3.93 4.08 1pijA1 VAL 68 H -0.09 0.04 -0.19 -0.55 8.24 7.45 1pijA1 VAL 68 HA 0.04 0.15 0.41 -0.75 4.13 3.98 1pijA1 VAL 68 HB 0.06 0.04 0.07 -0.04 2.12 2.24 1pijA1 VAL 68 HG13 -0.16 -0.01 -0.03 -0.04 0.97 0.73 1pijA1 VAL 68 HG23 0.03 -0.02 -0.17 -0.04 0.95 0.76 1pijA1 TYR 69 H -0.38 0.25 -0.73 -0.55 8.29 6.87 1pijA1 TYR 69 HA -0.20 -0.13 0.34 -0.75 4.56 3.81 1pijA1 TYR 69 HB2 -0.93 -0.09 0.06 -0.04 3.06 2.06 1pijA1 TYR 69 HB3 -0.32 0.11 0.01 -0.04 2.98 2.74 1pijA1 TYR 69 HD2 -0.01 -0.02 -0.31 -0.04 7.15 6.77 1pijA1 TYR 69 HE2 0.01 0.06 -0.29 -0.04 6.85 6.58 1pijA1 ALA 70 H -0.87 0.06 0.23 -0.55 8.40 7.27 1pijA1 ALA 70 HA -0.13 0.23 0.70 -0.75 4.34 4.38 1pijA1 ALA 70 HB3 -0.45 0.01 0.07 -0.04 1.41 1.00 1pijA1 PRO 71 HA -0.14 0.17 0.57 -0.51 4.44 4.53 1pijA1 PRO 71 HB2 0.01 0.01 -0.09 -0.04 2.28 2.17 1pijA1 PRO 71 HB3 0.16 0.09 0.07 -0.04 2.02 2.30 1pijA1 PRO 71 HG2 -0.02 -0.06 0.10 -0.04 2.03 2.01 1pijA1 PRO 71 HG3 0.05 0.08 0.07 -0.04 2.03 2.20 1pijA1 PRO 71 HD2 -0.05 0.11 0.24 -0.04 3.68 3.94 1pijA1 PRO 71 HD3 0.13 0.20 0.13 -0.04 3.65 4.07 1pijA1 ALA 72 H -0.10 0.32 0.11 -0.55 8.40 8.18 1pijA1 ALA 72 HA -0.14 0.12 0.69 -0.75 4.34 4.25 1pijA1 ALA 72 HB3 -0.09 0.03 0.04 -0.04 1.41 1.34 1pijA1 SER 73 H -0.08 0.49 -0.50 -0.55 8.46 7.83 1pijA1 SER 73 HA -0.03 0.15 0.25 -0.75 4.49 4.12 1pijA1 SER 73 HB2 -0.01 -0.00 -0.07 -0.04 3.95 3.82 1pijA1 SER 73 HB3 -0.01 0.00 0.04 -0.04 3.93 3.92