============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 11 rings ring int. center anis. iso. TYR 5 0.840 -3.384 28.391 -1.217 -99.200 -91.000 HIS 10 0.900 12.020 29.309 1.210 -99.200 -91.000 TYR 14 0.840 1.241 25.360 8.197 -99.200 -91.000 TYR 21 0.840 -5.102 21.672 10.253 -99.200 -91.000 TYR 35 0.840 -11.668 29.649 1.988 -99.200 -91.000 TRP 38 1.040 -10.617 20.886 -0.532 -99.200 -91.000 TRP6 38 1.020 -9.503 18.879 0.018 -99.200 -91.000 TYR 42 0.840 0.705 29.462 -4.923 -99.200 -91.000 TRP 47 1.040 -7.817 32.368 0.908 -99.200 -91.000 TRP6 47 1.020 -6.368 32.896 -0.890 -99.200 -91.000 HIS 64 0.900 13.240 24.199 -1.335 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1djtA1 VAL 1 HA -0.04 0.10 0.15 -0.75 4.13 3.59 1djtA1 VAL 1 HB -0.04 -0.09 -0.27 -0.04 2.12 1.68 1djtA1 VAL 1 HG13 -0.03 -0.02 -0.09 -0.04 0.97 0.80 1djtA1 VAL 1 HG23 -0.02 -0.03 -0.12 -0.04 0.95 0.75 1djtA1 ARG 2 H -0.08 0.53 0.14 -0.55 8.46 8.50 1djtA1 ARG 2 HA -0.04 0.09 0.63 -0.75 4.34 4.27 1djtA1 ARG 2 HB2 -0.07 0.00 -0.00 -0.04 1.90 1.79 1djtA1 ARG 2 HB3 -0.04 0.00 -0.14 -0.04 1.80 1.58 1djtA1 ARG 2 HG2 -0.09 0.10 -0.12 -0.04 1.67 1.52 1djtA1 ARG 2 HG3 -0.12 0.00 -0.31 -0.04 1.67 1.20 1djtA1 ARG 2 HD2 -0.04 0.00 -0.12 -0.04 3.22 3.01 1djtA1 ARG 2 HD3 -0.04 -0.01 -0.21 -0.04 3.22 2.92 1djtA1 ASP 3 H -0.07 0.20 0.19 -0.55 8.40 8.17 1djtA1 ASP 3 HA -0.37 0.27 1.06 -0.75 4.63 4.83 1djtA1 ASP 3 HB2 0.11 0.00 0.18 -0.04 2.71 2.96 1djtA1 ASP 3 HB3 -0.06 0.03 0.07 -0.04 2.70 2.70 1djtA1 ALA 4 H -1.09 0.53 0.36 -0.55 8.40 7.65 1djtA1 ALA 4 HA -1.12 0.05 0.59 -0.75 4.34 3.11 1djtA1 ALA 4 HB3 -0.24 0.06 -0.20 -0.04 1.41 0.99 1djtA1 TYR 5 H 0.17 0.17 0.15 -0.55 8.29 8.23 1djtA1 TYR 5 HA -0.07 0.26 0.92 -0.75 4.56 4.92 1djtA1 TYR 5 HB2 -0.01 -0.06 0.13 -0.04 3.06 3.08 1djtA1 TYR 5 HB3 0.02 0.12 -0.03 -0.04 2.98 3.04 1djtA1 TYR 5 HD2 0.33 0.02 -0.12 -0.04 7.15 7.33 1djtA1 TYR 5 HE2 0.20 -0.03 -0.26 -0.04 6.85 6.72 1djtA1 ILE 6 H -0.03 0.20 0.24 -0.55 8.25 8.12 1djtA1 ILE 6 HA -0.05 0.19 0.59 -0.75 4.18 4.15 1djtA1 ILE 6 HB -0.10 -0.03 0.08 -0.04 1.89 1.80 1djtA1 ILE 6 HG12 0.08 0.08 -0.14 -0.04 1.49 1.46 1djtA1 ILE 6 HG13 -0.03 0.15 0.07 -0.04 1.21 1.36 1djtA1 ILE 6 HG23 -0.02 -0.02 0.00 -0.04 0.93 0.85 1djtA1 ILE 6 HD13 -0.11 -0.02 -0.04 -0.04 0.88 0.67 1djtA1 ALA 7 H -0.01 0.63 0.20 -0.55 8.40 8.68 1djtA1 ALA 7 HA -0.04 0.31 0.88 -0.75 4.34 4.74 1djtA1 ALA 7 HB3 -0.11 -0.07 -0.40 -0.04 1.41 0.79 1djtA1 LYS 8 H -0.21 0.72 0.21 -0.55 8.42 8.58 1djtA1 LYS 8 HA -0.06 0.23 0.81 -0.75 4.32 4.55 1djtA1 LYS 8 HB2 -0.26 0.01 0.09 -0.04 1.87 1.68 1djtA1 LYS 8 HB3 -1.02 -0.03 -0.06 -0.04 1.79 0.64 1djtA1 LYS 8 HG2 -0.47 0.03 -0.30 -0.04 1.46 0.68 1djtA1 LYS 8 HG3 -0.27 0.10 -0.34 -0.04 1.46 0.91 1djtA1 LYS 8 HD2 -0.39 -0.01 -0.06 -0.04 1.69 1.18 1djtA1 LYS 8 HD3 -1.01 -0.07 -0.12 -0.04 1.68 0.45 1djtA1 LYS 8 HE2 -0.20 -0.08 -0.01 -0.04 2.99 2.66 1djtA1 LYS 8 HE3 -0.22 0.05 -0.10 -0.04 2.99 2.68 1djtA1 PRO 9 HA -0.03 -0.05 0.32 -0.51 4.44 4.17 1djtA1 PRO 9 HB2 -0.00 0.02 0.05 -0.04 2.28 2.31 1djtA1 PRO 9 HB3 0.03 0.02 0.08 -0.04 2.02 2.11 1djtA1 PRO 9 HG2 0.00 0.04 0.07 -0.04 2.03 2.11 1djtA1 PRO 9 HG3 0.00 0.06 0.06 -0.04 2.03 2.11 1djtA1 PRO 9 HD2 -0.05 0.10 0.16 -0.04 3.68 3.85 1djtA1 PRO 9 HD3 -0.02 0.18 0.19 -0.04 3.65 3.97 1djtA1 HIS 10 H 0.00 -0.05 0.12 -0.55 8.41 7.94 1djtA1 HIS 10 HA -0.09 0.01 0.41 -0.75 4.63 4.21 1djtA1 HIS 10 HB2 -0.04 0.03 0.10 -0.04 3.26 3.31 1djtA1 HIS 10 HB3 -0.15 -0.08 0.20 -0.04 3.20 3.12 1djtA1 HIS 10 HD2 -0.31 0.04 -0.05 -0.04 6.97 6.60 1djtA1 HIS 10 HE1 -0.04 0.01 -0.02 -0.04 7.75 7.66 1djtA1 ASN 11 H -0.35 0.14 0.04 -0.55 8.53 7.82 1djtA1 ASN 11 HA -0.33 0.05 0.22 -0.75 4.76 3.95 1djtA1 ASN 11 HB2 -0.76 -0.08 -0.15 -0.04 2.88 1.84 1djtA1 ASN 11 HB3 -0.41 0.28 0.10 -0.04 2.79 2.73 1djtA1 ASN 11 HD21 -0.17 0.31 -0.37 -0.04 7.03 6.77 1djtA1 ASN 11 HD22 -0.19 -0.01 -0.27 -0.04 7.74 7.23 1djtA1 CYS 12 H -0.21 0.42 -0.06 -0.55 8.50 8.09 1djtA1 CYS 12 HA -0.20 0.18 0.92 -0.75 4.58 4.73 1djtA1 CYS 12 HB2 -0.19 0.08 -0.24 -0.04 2.97 2.58 1djtA1 CYS 12 HB3 -0.15 0.07 -0.06 -0.04 2.97 2.78 1djtA1 VAL 13 H -0.15 0.14 0.12 -0.55 8.24 7.80 1djtA1 VAL 13 HA -0.04 0.29 0.71 -0.75 4.13 4.33 1djtA1 VAL 13 HB 0.11 -0.04 0.04 -0.04 2.12 2.19 1djtA1 VAL 13 HG13 -0.30 0.01 -0.11 -0.04 0.97 0.53 1djtA1 VAL 13 HG23 -0.04 0.04 -0.16 -0.04 0.95 0.75 1djtA1 TYR 14 H 0.25 0.27 0.20 -0.55 8.29 8.45 1djtA1 TYR 14 HA 0.03 0.12 0.78 -0.75 4.56 4.74 1djtA1 TYR 14 HB2 0.05 -0.09 0.20 -0.04 3.06 3.18 1djtA1 TYR 14 HB3 0.12 0.08 0.00 -0.04 2.98 3.14 1djtA1 TYR 14 HD2 0.03 0.07 -0.08 -0.04 7.15 7.13 1djtA1 TYR 14 HE2 -0.01 0.10 -0.22 -0.04 6.85 6.67 1djtA1 GLU 15 H 0.05 0.16 0.06 -0.55 8.60 8.32 1djtA1 GLU 15 HA -0.03 0.12 0.35 -0.75 4.29 3.98 1djtA1 GLU 15 HB2 -0.01 -0.01 0.03 -0.04 2.09 2.06 1djtA1 GLU 15 HB3 -0.05 -0.03 0.01 -0.04 1.99 1.88 1djtA1 GLU 15 HG2 -0.04 0.15 -0.04 -0.04 2.34 2.37 1djtA1 GLU 15 HG3 -0.02 0.04 -0.00 -0.04 2.34 2.31 1djtA1 CYS 16 H -0.20 0.31 0.13 -0.55 8.50 8.20 1djtA1 CYS 16 HA -0.15 0.10 0.74 -0.75 4.58 4.52 1djtA1 CYS 16 HB2 0.05 -0.09 -0.00 -0.04 2.97 2.89 1djtA1 CYS 16 HB3 0.13 0.16 -0.34 -0.04 2.97 2.88 1djtA1 ALA 17 H -0.07 0.03 0.19 -0.55 8.40 8.00 1djtA1 ALA 17 HA 0.41 0.25 0.85 -0.75 4.34 5.10 1djtA1 ALA 17 HB3 0.10 0.02 0.04 -0.04 1.41 1.53 1djtA1 ARG 18 H 0.10 0.08 0.22 -0.55 8.46 8.30 1djtA1 ARG 18 HA 0.22 0.27 0.74 -0.75 4.34 4.82 1djtA1 ARG 18 HB2 0.12 -0.04 0.18 -0.04 1.90 2.11 1djtA1 ARG 18 HB3 0.11 0.18 -0.08 -0.04 1.80 1.97 1djtA1 ARG 18 HG2 0.10 -0.03 0.05 -0.04 1.67 1.75 1djtA1 ARG 18 HG3 0.15 -0.33 -0.16 -0.04 1.67 1.29 1djtA1 ARG 18 HD2 0.06 0.10 -0.03 -0.04 3.22 3.31 1djtA1 ARG 18 HD3 0.09 0.06 -0.02 -0.04 3.22 3.30 1djtA1 ASN 19 H 0.16 0.26 0.19 -0.55 8.53 8.59 1djtA1 ASN 19 HA 0.18 -0.03 0.42 -0.75 4.76 4.58 1djtA1 ASN 19 HB2 0.12 0.04 0.20 -0.04 2.88 3.19 1djtA1 ASN 19 HB3 0.15 0.12 0.14 -0.04 2.79 3.17 1djtA1 ASN 19 HD21 0.14 0.09 0.06 -0.04 7.03 7.27 1djtA1 ASN 19 HD22 0.10 0.02 0.10 -0.04 7.74 7.93 1djtA1 GLU 20 H 0.11 0.11 -0.01 -0.55 8.60 8.27 1djtA1 GLU 20 HA 0.07 0.13 0.39 -0.75 4.29 4.12 1djtA1 GLU 20 HB2 0.06 0.05 0.12 -0.04 2.09 2.28 1djtA1 GLU 20 HB3 0.09 -0.02 0.08 -0.04 1.99 2.09 1djtA1 GLU 20 HG2 0.04 -0.04 0.02 -0.04 2.34 2.32 1djtA1 GLU 20 HG3 0.04 0.06 0.03 -0.04 2.34 2.43 1djtA1 TYR 21 H 0.21 0.06 -0.34 -0.55 8.29 7.68 1djtA1 TYR 21 HA 0.00 0.10 0.40 -0.75 4.56 4.31 1djtA1 TYR 21 HB2 0.03 -0.02 0.07 -0.04 3.06 3.10 1djtA1 TYR 21 HB3 0.03 0.06 0.09 -0.04 2.98 3.12 1djtA1 TYR 21 HD2 0.00 -0.02 -0.07 -0.04 7.15 7.02 1djtA1 TYR 21 HE2 0.02 0.10 -0.03 -0.04 6.85 6.89 1djtA1 CYS 22 H 0.15 0.20 -0.27 -0.55 8.50 8.04 1djtA1 CYS 22 HA -0.14 0.10 0.51 -0.75 4.58 4.30 1djtA1 CYS 22 HB2 0.07 0.01 -0.23 -0.04 2.97 2.78 1djtA1 CYS 22 HB3 -0.02 0.03 -0.15 -0.04 2.97 2.79 1djtA1 ASN 23 H 0.04 0.53 -0.10 -0.55 8.53 8.45 1djtA1 ASN 23 HA -0.00 -0.09 0.50 -0.75 4.76 4.42 1djtA1 ASN 23 HB2 0.06 0.14 0.17 -0.04 2.88 3.20 1djtA1 ASN 23 HB3 0.02 0.03 0.14 -0.04 2.79 2.93 1djtA1 ASN 23 HD21 0.01 0.06 0.00 -0.04 7.03 7.06 1djtA1 ASN 23 HD22 0.01 -0.00 -0.07 -0.04 7.74 7.64 1djtA1 ASP 24 H -0.06 0.57 -0.16 -0.55 8.40 8.21 1djtA1 ASP 24 HA -0.06 0.05 0.41 -0.75 4.63 4.27 1djtA1 ASP 24 HB2 -0.13 0.07 0.13 -0.04 2.71 2.75 1djtA1 ASP 24 HB3 -0.09 -0.01 -0.00 -0.04 2.70 2.55 1djtA1 LEU 25 H -0.26 0.45 -0.15 -0.55 8.37 7.86 1djtA1 LEU 25 HA -0.26 0.04 0.40 -0.75 4.35 3.78 1djtA1 LEU 25 HB2 -0.57 0.03 0.12 -0.04 1.64 1.18 1djtA1 LEU 25 HB3 -0.32 -0.01 0.14 -0.04 1.64 1.41 1djtA1 LEU 25 HG -0.38 0.03 -0.25 -0.04 1.64 1.01 1djtA1 LEU 25 HD13 -0.51 -0.00 0.00 -0.04 0.93 0.39 1djtA1 LEU 25 HD23 -0.76 -0.01 -0.04 -0.04 0.89 0.04 1djtA1 CYS 26 H -0.15 0.62 -0.23 -0.55 8.50 8.20 1djtA1 CYS 26 HA -0.13 0.03 0.44 -0.75 4.58 4.16 1djtA1 CYS 26 HB2 -0.08 0.08 -0.06 -0.04 2.97 2.87 1djtA1 CYS 26 HB3 -0.09 -0.01 -0.17 -0.04 2.97 2.66 1djtA1 THR 27 H -0.08 0.57 -0.17 -0.55 8.28 8.06 1djtA1 THR 27 HA -0.05 0.29 0.40 -0.75 4.39 4.28 1djtA1 THR 27 HB -0.03 -0.02 0.04 -0.04 4.32 4.27 1djtA1 THR 27 HG23 -0.02 0.05 -0.13 -0.04 1.22 1.08 1djtA1 LYS 28 H -0.09 0.47 -0.29 -0.55 8.42 7.96 1djtA1 LYS 28 HA -0.05 -0.01 0.39 -0.75 4.32 3.90 1djtA1 LYS 28 HB2 -0.08 -0.02 0.12 -0.04 1.87 1.84 1djtA1 LYS 28 HB3 -0.11 0.16 0.13 -0.04 1.79 1.93 1djtA1 LYS 28 HG2 -0.07 0.02 -0.15 -0.04 1.46 1.22 1djtA1 LYS 28 HG3 -0.05 -0.05 0.07 -0.04 1.46 1.39 1djtA1 LYS 28 HD2 -0.08 -0.02 -0.01 -0.04 1.69 1.54 1djtA1 LYS 28 HD3 -0.09 -0.01 -0.02 -0.04 1.68 1.52 1djtA1 LYS 28 HE2 -0.04 0.01 0.00 -0.04 2.99 2.92 1djtA1 LYS 28 HE3 -0.04 -0.02 0.01 -0.04 2.99 2.89 1djtA1 ASN 29 H -0.09 0.30 -0.60 -0.55 8.53 7.59 1djtA1 ASN 29 HA -0.06 0.12 0.75 -0.75 4.76 4.81 1djtA1 ASN 29 HB2 -0.10 0.12 0.18 -0.04 2.88 3.04 1djtA1 ASN 29 HB3 -0.07 -0.06 0.20 -0.04 2.79 2.82 1djtA1 ASN 29 HD21 -0.13 -0.11 -0.03 -0.04 7.03 6.72 1djtA1 ASN 29 HD22 -0.15 0.53 0.09 -0.04 7.74 8.17 1djtA1 GLY 30 H -0.05 0.52 -0.37 -0.55 8.43 7.98 1djtA1 GLY 30 HA2 -0.04 -0.02 0.35 -0.51 4.01 3.80 1djtA1 GLY 30 HA3 -0.04 0.05 0.72 -0.51 4.01 4.23 1djtA1 ALA 31 H -0.07 0.37 -0.16 -0.55 8.40 7.99 1djtA1 ALA 31 HA -0.06 0.37 0.48 -0.75 4.34 4.37 1djtA1 ALA 31 HB3 -0.09 -0.01 -0.16 -0.04 1.41 1.12 1djtA1 LYS 32 H -0.03 0.46 0.25 -0.55 8.42 8.54 1djtA1 LYS 32 HA -0.01 0.08 0.55 -0.75 4.32 4.19 1djtA1 LYS 32 HB2 -0.01 0.04 0.10 -0.04 1.87 1.96 1djtA1 LYS 32 HB3 0.00 -0.02 0.05 -0.04 1.79 1.78 1djtA1 LYS 32 HG2 0.02 -0.06 -0.20 -0.04 1.46 1.18 1djtA1 LYS 32 HG3 0.01 0.01 0.03 -0.04 1.46 1.46 1djtA1 LYS 32 HD2 0.02 -0.04 -0.04 -0.04 1.69 1.59 1djtA1 LYS 32 HD3 0.01 0.03 -0.02 -0.04 1.68 1.66 1djtA1 LYS 32 HE2 0.02 0.03 -0.11 -0.04 2.99 2.89 1djtA1 LYS 32 HE3 0.04 -0.04 -0.10 -0.04 2.99 2.85 1djtA1 SER 33 H -0.01 0.31 0.12 -0.55 8.46 8.33 1djtA1 SER 33 HA 0.01 0.15 0.47 -0.75 4.49 4.37 1djtA1 SER 33 HB2 0.07 -0.04 0.15 -0.04 3.95 4.08 1djtA1 SER 33 HB3 0.04 0.18 -0.21 -0.04 3.93 3.90 1djtA1 GLY 34 H 0.07 0.28 0.26 -0.55 8.43 8.49 1djtA1 GLY 34 HA2 0.06 0.09 0.39 -0.51 4.01 4.04 1djtA1 GLY 34 HA3 -0.02 0.12 0.46 -0.51 4.01 4.06 1djtA1 TYR 35 H -0.18 0.64 0.35 -0.55 8.29 8.56 1djtA1 TYR 35 HA 0.07 0.10 0.68 -0.75 4.56 4.66 1djtA1 TYR 35 HB2 0.07 -0.08 0.14 -0.04 3.06 3.14 1djtA1 TYR 35 HB3 0.07 0.10 -0.10 -0.04 2.98 3.01 1djtA1 TYR 35 HD2 0.08 0.07 -0.35 -0.04 7.15 6.90 1djtA1 TYR 35 HE2 -0.01 -0.01 -0.15 -0.04 6.85 6.63 1djtA1 CYS 36 H 0.27 0.07 0.07 -0.55 8.50 8.37 1djtA1 CYS 36 HA -0.05 0.18 0.74 -0.75 4.58 4.70 1djtA1 CYS 36 HB2 0.10 0.04 -0.24 -0.04 2.97 2.82 1djtA1 CYS 36 HB3 0.22 -0.07 -0.14 -0.04 2.97 2.95 1djtA1 GLN 37 H -0.15 0.65 0.32 -0.55 8.47 8.75 1djtA1 GLN 37 HA 0.09 0.04 0.76 -0.75 4.36 4.50 1djtA1 GLN 37 HB2 -0.08 0.25 0.16 -0.04 2.15 2.44 1djtA1 GLN 37 HB3 -0.00 -0.15 -0.01 -0.04 2.02 1.82 1djtA1 GLN 37 HG2 -0.43 -0.02 -0.05 -0.04 2.40 1.86 1djtA1 GLN 37 HG3 -0.62 0.03 -0.07 -0.04 2.39 1.69 1djtA1 GLN 37 HE21 -0.86 0.02 -0.04 -0.04 6.97 6.05 1djtA1 GLN 37 HE22 -1.85 0.03 -0.08 -0.04 7.69 5.75 1djtA1 TRP 38 H 0.25 0.02 0.13 -0.55 7.97 7.83 1djtA1 TRP 38 HA 0.08 0.21 0.87 -0.75 4.62 5.02 1djtA1 TRP 38 HB2 0.03 -0.02 0.05 -0.04 3.23 3.25 1djtA1 TRP 38 HB3 0.03 0.04 -0.01 -0.04 3.23 3.25 1djtA1 TRP 38 HD1 0.06 0.03 -0.14 -0.04 7.22 7.12 1djtA1 TRP 38 HE1 0.06 -0.06 -0.18 -0.04 10.20 9.98 1djtA1 TRP 38 HE3 0.04 -0.02 0.06 -0.04 7.59 7.63 1djtA1 TRP 38 HZ2 0.03 0.01 -0.05 -0.04 7.44 7.40 1djtA1 TRP 38 HZ3 0.03 -0.01 0.06 -0.04 7.13 7.16 1djtA1 TRP 38 HH2 0.02 -0.03 0.12 -0.04 7.19 7.26 1djtA1 VAL 39 H 0.18 -0.05 0.09 -0.55 8.24 7.91 1djtA1 VAL 39 HA 0.11 0.26 0.79 -0.75 4.13 4.55 1djtA1 VAL 39 HB 0.06 0.06 0.17 -0.04 2.12 2.37 1djtA1 VAL 39 HG13 0.14 -0.00 -0.20 -0.04 0.97 0.86 1djtA1 VAL 39 HG23 0.08 -0.02 -0.02 -0.04 0.95 0.96 1djtA1 GLY 40 H 0.11 0.07 -0.15 -0.55 8.43 7.92 1djtA1 GLY 40 HA2 -0.02 0.15 0.56 -0.51 4.01 4.19 1djtA1 GLY 40 HA3 0.07 -0.01 0.29 -0.51 4.01 3.85 1djtA1 LYS 41 H 0.12 0.12 0.09 -0.55 8.42 8.20 1djtA1 LYS 41 HA -0.13 0.11 0.14 -0.75 4.32 3.69 1djtA1 LYS 41 HB2 -0.05 -0.01 0.10 -0.04 1.87 1.87 1djtA1 LYS 41 HB3 -0.07 -0.02 0.05 -0.04 1.79 1.71 1djtA1 LYS 41 HG2 -1.01 0.05 -0.21 -0.04 1.46 0.24 1djtA1 LYS 41 HG3 -0.27 0.00 0.04 -0.04 1.46 1.18 1djtA1 LYS 41 HD2 -0.03 -0.02 -0.00 -0.04 1.69 1.60 1djtA1 LYS 41 HD3 -0.27 0.04 -0.08 -0.04 1.68 1.34 1djtA1 LYS 41 HE2 -0.16 0.00 -0.02 -0.04 2.99 2.77 1djtA1 LYS 41 HE3 -0.05 -0.01 -0.00 -0.04 2.99 2.88 1djtA1 TYR 42 H 0.01 0.00 -0.34 -0.55 8.29 7.41 1djtA1 TYR 42 HA -0.12 0.27 0.92 -0.75 4.56 4.86 1djtA1 TYR 42 HB2 -1.13 -0.04 -0.10 -0.04 3.06 1.75 1djtA1 TYR 42 HB3 -0.36 0.03 0.07 -0.04 2.98 2.68 1djtA1 TYR 42 HD2 -0.17 -0.03 -0.08 -0.04 7.15 6.83 1djtA1 TYR 42 HE2 0.02 0.00 -0.13 -0.04 6.85 6.70 1djtA1 GLY 43 H 0.04 0.49 -0.46 -0.55 8.43 7.95 1djtA1 GLY 43 HA2 0.07 0.08 0.14 -0.51 4.01 3.78 1djtA1 GLY 43 HA3 0.04 0.06 0.40 -0.51 4.01 3.99 1djtA1 ASN 44 H 0.02 0.08 0.14 -0.55 8.53 8.23 1djtA1 ASN 44 HA -0.22 0.24 0.57 -0.75 4.76 4.60 1djtA1 ASN 44 HB2 -0.15 0.01 0.20 -0.04 2.88 2.90 1djtA1 ASN 44 HB3 -0.09 -0.03 0.19 -0.04 2.79 2.82 1djtA1 ASN 44 HD21 -1.34 0.30 0.15 -0.04 7.03 6.10 1djtA1 ASN 44 HD22 -2.11 -0.05 0.13 -0.04 7.74 5.67 1djtA1 GLY 45 H -0.12 0.48 0.29 -0.55 8.43 8.53 1djtA1 GLY 45 HA2 0.04 0.12 0.29 -0.51 4.01 3.94 1djtA1 GLY 45 HA3 0.26 0.12 0.50 -0.51 4.01 4.38 1djtA1 CYS 46 H 0.16 0.53 0.27 -0.55 8.50 8.90 1djtA1 CYS 46 HA -0.02 0.05 0.66 -0.75 4.58 4.51 1djtA1 CYS 46 HB2 0.05 0.03 0.18 -0.04 2.97 3.18 1djtA1 CYS 46 HB3 -0.05 0.03 -0.06 -0.04 2.97 2.85 1djtA1 TRP 47 H -0.14 0.61 0.44 -0.55 7.97 8.33 1djtA1 TRP 47 HA -0.37 0.18 0.77 -0.75 4.62 4.45 1djtA1 TRP 47 HB2 -0.78 -0.02 -0.07 -0.04 3.23 2.32 1djtA1 TRP 47 HB3 -1.01 -0.04 0.12 -0.04 3.23 2.26 1djtA1 TRP 47 HD1 -0.41 -0.09 -0.33 -0.04 7.22 6.34 1djtA1 TRP 47 HE1 0.00 -0.02 -0.16 -0.04 10.20 9.98 1djtA1 TRP 47 HE3 -0.99 0.01 -0.20 -0.04 7.59 6.38 1djtA1 TRP 47 HZ2 0.00 0.01 -0.13 -0.04 7.44 7.29 1djtA1 TRP 47 HZ3 0.17 -0.02 -0.03 -0.04 7.13 7.21 1djtA1 TRP 47 HH2 0.05 0.07 -0.06 -0.04 7.19 7.21 1djtA1 CYS 48 H -0.67 0.78 0.41 -0.55 8.50 8.48 1djtA1 CYS 48 HA -0.17 0.20 1.22 -0.75 4.58 5.07 1djtA1 CYS 48 HB2 -0.28 0.02 0.09 -0.04 2.97 2.76 1djtA1 CYS 48 HB3 -0.17 0.09 0.02 -0.04 2.97 2.87 1djtA1 ILE 49 H -0.06 0.69 0.27 -0.55 8.25 8.60 1djtA1 ILE 49 HA -0.09 0.08 0.85 -0.75 4.18 4.26 1djtA1 ILE 49 HB 0.05 -0.05 0.10 -0.04 1.89 1.95 1djtA1 ILE 49 HG12 0.29 0.02 -0.16 -0.04 1.49 1.60 1djtA1 ILE 49 HG13 0.26 -0.02 -0.22 -0.04 1.21 1.19 1djtA1 ILE 49 HG23 0.06 0.01 -0.11 -0.04 0.93 0.85 1djtA1 ILE 49 HD13 0.22 0.01 -0.10 -0.04 0.88 0.97 1djtA1 GLU 50 H -0.07 0.13 -0.06 -0.55 8.60 8.05 1djtA1 GLU 50 HA -0.05 0.04 0.17 -0.75 4.29 3.69 1djtA1 GLU 50 HB2 -0.02 -0.03 -0.04 -0.04 2.09 1.96 1djtA1 GLU 50 HB3 -0.02 0.08 0.12 -0.04 1.99 2.13 1djtA1 GLU 50 HG2 -0.01 0.06 -0.06 -0.04 2.34 2.29 1djtA1 GLU 50 HG3 0.01 -0.13 -0.16 -0.04 2.34 2.02 1djtA1 LEU 51 H -0.14 0.45 -0.02 -0.55 8.37 8.11 1djtA1 LEU 51 HA -0.09 0.13 0.46 -0.75 4.35 4.09 1djtA1 LEU 51 HB2 -0.18 -0.12 -0.02 -0.04 1.64 1.28 1djtA1 LEU 51 HB3 -0.14 0.01 -0.00 -0.04 1.64 1.47 1djtA1 LEU 51 HG -0.09 0.15 -0.06 -0.04 1.64 1.60 1djtA1 LEU 51 HD13 -0.11 -0.02 -0.03 -0.04 0.93 0.74 1djtA1 LEU 51 HD23 -0.14 -0.02 -0.15 -0.04 0.89 0.54 1djtA1 PRO 52 HA -0.04 0.06 0.50 -0.51 4.44 4.45 1djtA1 PRO 52 HB2 -0.04 -0.10 0.02 -0.04 2.28 2.12 1djtA1 PRO 52 HB3 -0.03 -0.01 0.13 -0.04 2.02 2.06 1djtA1 PRO 52 HG2 -0.04 0.13 0.16 -0.04 2.03 2.24 1djtA1 PRO 52 HG3 -0.04 0.10 0.12 -0.04 2.03 2.17 1djtA1 PRO 52 HD2 -0.06 0.15 0.16 -0.04 3.68 3.88 1djtA1 PRO 52 HD3 -0.06 0.26 -0.10 -0.04 3.65 3.70 1djtA1 ASP 53 H -0.03 0.15 0.17 -0.55 8.40 8.13 1djtA1 ASP 53 HA -0.04 0.13 0.18 -0.75 4.63 4.14 1djtA1 ASP 53 HB2 -0.02 -0.07 0.05 -0.04 2.71 2.63 1djtA1 ASP 53 HB3 -0.02 -0.01 -0.04 -0.04 2.70 2.59 1djtA1 ASN 54 H -0.03 0.03 -0.30 -0.55 8.53 7.69 1djtA1 ASN 54 HA -0.02 0.14 0.55 -0.75 4.76 4.67 1djtA1 ASN 54 HB2 -0.02 -0.00 0.03 -0.04 2.88 2.85 1djtA1 ASN 54 HB3 -0.02 -0.01 0.12 -0.04 2.79 2.85 1djtA1 ASN 54 HD21 -0.01 -0.01 -0.02 -0.04 7.03 6.95 1djtA1 ASN 54 HD22 -0.02 0.02 -0.00 -0.04 7.74 7.70 1djtA1 VAL 55 H -0.04 0.43 -0.34 -0.55 8.24 7.73 1djtA1 VAL 55 HA -0.03 0.10 0.66 -0.75 4.13 4.10 1djtA1 VAL 55 HB -0.06 0.08 0.06 -0.04 2.12 2.16 1djtA1 VAL 55 HG13 -0.05 0.01 -0.07 -0.04 0.97 0.82 1djtA1 VAL 55 HG23 -0.04 -0.00 0.01 -0.04 0.95 0.88 1djtA1 PRO 56 HA -0.05 0.05 0.38 -0.51 4.44 4.31 1djtA1 PRO 56 HB2 -0.04 -0.02 -0.02 -0.04 2.28 2.15 1djtA1 PRO 56 HB3 -0.05 -0.00 0.05 -0.04 2.02 1.97 1djtA1 PRO 56 HG2 -0.01 -0.02 0.06 -0.04 2.03 2.02 1djtA1 PRO 56 HG3 -0.02 0.06 0.05 -0.04 2.03 2.07 1djtA1 PRO 56 HD2 -0.02 0.06 0.22 -0.04 3.68 3.90 1djtA1 PRO 56 HD3 -0.02 0.30 0.33 -0.04 3.65 4.21 1djtA1 ILE 57 H -0.07 0.16 0.15 -0.55 8.25 7.94 1djtA1 ILE 57 HA -0.07 0.13 0.96 -0.75 4.18 4.45 1djtA1 ILE 57 HB -0.09 -0.01 -0.03 -0.04 1.89 1.72 1djtA1 ILE 57 HG12 -0.06 0.00 -0.06 -0.04 1.49 1.33 1djtA1 ILE 57 HG13 -0.07 -0.03 -0.43 -0.04 1.21 0.64 1djtA1 ILE 57 HG23 -0.11 0.04 -0.30 -0.04 0.93 0.53 1djtA1 ILE 57 HD13 -0.05 -0.01 -0.12 -0.04 0.88 0.67 1djtA1 ARG 58 H -0.10 0.55 0.09 -0.55 8.46 8.45 1djtA1 ARG 58 HA -0.29 0.01 0.39 -0.75 4.34 3.70 1djtA1 ARG 58 HB2 -0.27 0.02 -0.20 -0.04 1.90 1.41 1djtA1 ARG 58 HB3 -0.33 -0.12 0.06 -0.04 1.80 1.36 1djtA1 ARG 58 HG2 -1.12 -0.09 -0.15 -0.04 1.67 0.28 1djtA1 ARG 58 HG3 -1.47 0.07 -0.31 -0.04 1.67 -0.09 1djtA1 ARG 58 HD2 -0.44 0.08 -0.15 -0.04 3.22 2.67 1djtA1 ARG 58 HD3 -0.36 -0.17 -0.44 -0.04 3.22 2.21 1djtA1 VAL 59 H -0.26 0.20 0.15 -0.55 8.24 7.77 1djtA1 VAL 59 HA -0.02 0.13 0.73 -0.75 4.13 4.21 1djtA1 VAL 59 HB -0.01 -0.01 0.12 -0.04 2.12 2.17 1djtA1 VAL 59 HG13 -0.06 0.04 -0.23 -0.04 0.97 0.68 1djtA1 VAL 59 HG23 -0.09 0.05 -0.10 -0.04 0.95 0.76 1djtA1 PRO 60 HA 0.16 0.02 0.52 -0.51 4.44 4.62 1djtA1 PRO 60 HB2 0.04 0.00 0.06 -0.04 2.28 2.34 1djtA1 PRO 60 HB3 0.07 0.00 0.08 -0.04 2.02 2.13 1djtA1 PRO 60 HG2 0.07 0.02 0.08 -0.04 2.03 2.16 1djtA1 PRO 60 HG3 0.14 0.03 0.07 -0.04 2.03 2.24 1djtA1 PRO 60 HD2 0.05 0.10 0.19 -0.04 3.68 3.98 1djtA1 PRO 60 HD3 0.14 0.13 0.17 -0.04 3.65 4.04 1djtA1 GLY 61 H 0.06 0.13 0.24 -0.55 8.43 8.31 1djtA1 GLY 61 HA2 0.02 -0.06 0.32 -0.51 4.01 3.78 1djtA1 GLY 61 HA3 -0.01 0.20 0.85 -0.51 4.01 4.54 1djtA1 LYS 62 H 0.02 0.08 0.16 -0.55 8.42 8.12 1djtA1 LYS 62 HA -0.00 0.07 0.56 -0.75 4.32 4.19 1djtA1 LYS 62 HB2 0.12 -0.03 0.07 -0.04 1.87 1.99 1djtA1 LYS 62 HB3 0.12 0.10 0.01 -0.04 1.79 1.98 1djtA1 LYS 62 HG2 0.05 0.02 0.02 -0.04 1.46 1.51 1djtA1 LYS 62 HG3 0.05 -0.08 0.04 -0.04 1.46 1.43 1djtA1 LYS 62 HD2 0.10 -0.01 0.02 -0.04 1.69 1.75 1djtA1 LYS 62 HD3 0.11 0.04 -0.00 -0.04 1.68 1.78 1djtA1 LYS 62 HE2 0.04 -0.01 0.00 -0.04 2.99 2.98 1djtA1 LYS 62 HE3 0.04 0.01 0.01 -0.04 2.99 3.00 1djtA1 CYS 63 H -0.06 0.08 0.24 -0.55 8.50 8.22 1djtA1 CYS 63 HA -0.27 0.38 0.82 -0.75 4.58 4.75 1djtA1 CYS 63 HB2 -0.16 0.27 0.15 -0.04 2.97 3.20 1djtA1 CYS 63 HB3 -0.08 -0.09 0.20 -0.04 2.97 2.96 1djtA1 HIS 64 H -0.31 0.31 0.11 -0.55 8.41 7.97 1djtA1 HIS 64 HA -0.01 0.11 0.17 -0.75 4.63 4.15 1djtA1 HIS 64 HB2 0.00 -0.03 0.07 -0.04 3.26 3.26 1djtA1 HIS 64 HB3 0.00 0.14 0.13 -0.04 3.20 3.42 1djtA1 HIS 64 HD2 0.02 0.01 -0.29 -0.04 6.97 6.66 1djtA1 HIS 64 HE1 -0.04 -0.02 -0.03 -0.04 7.75 7.61