============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 10 rings ring int. center anis. iso. PHE 6 1.000 3.016 -3.963 -8.249 -99.200 -91.000 PHE 23 1.000 -5.808 3.415 -0.426 -99.200 -91.000 TYR 24 0.840 2.579 2.501 -2.782 -99.200 -91.000 TYR 25 0.840 2.474 -5.697 0.401 -99.200 -91.000 HIS 28 0.900 11.183 -1.149 6.698 -99.200 -91.000 HIS 30 0.900 5.948 -8.442 5.482 -99.200 -91.000 PHE 35 1.000 0.130 6.750 -4.986 -99.200 -91.000 TYR 37 0.840 -1.420 9.109 -10.357 -99.200 -91.000 PHE 47 1.000 -2.451 -1.790 -6.694 -99.200 -91.000 TYR 61 0.840 1.097 -23.812 -0.645 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc6A9 LYS 1 HA -0.01 -0.04 0.21 -0.75 4.32 3.73 1jc6A9 LYS 1 HB2 -0.00 -0.08 0.09 -0.04 1.87 1.84 1jc6A9 LYS 1 HB3 -0.00 -0.00 -0.06 -0.04 1.79 1.68 1jc6A9 LYS 1 HG2 -0.00 0.01 0.05 -0.04 1.46 1.47 1jc6A9 LYS 1 HG3 -0.00 -0.02 0.02 -0.04 1.46 1.42 1jc6A9 LYS 1 HD2 -0.00 -0.01 -0.01 -0.04 1.69 1.63 1jc6A9 LYS 1 HD3 -0.00 0.02 0.02 -0.04 1.68 1.67 1jc6A9 LYS 1 HE2 -0.00 0.00 0.01 -0.04 2.99 2.96 1jc6A9 LYS 1 HE3 -0.00 -0.01 0.01 -0.04 2.99 2.95 1jc6A9 ASN 2 H 0.00 0.05 0.06 -0.55 8.53 8.10 1jc6A9 ASN 2 HA 0.00 0.05 0.47 -0.75 4.76 4.53 1jc6A9 ASN 2 HB2 0.01 0.00 0.02 -0.04 2.88 2.87 1jc6A9 ASN 2 HB3 0.01 -0.02 0.13 -0.04 2.79 2.87 1jc6A9 ASN 2 HD21 0.01 0.01 0.04 -0.04 7.03 7.04 1jc6A9 ASN 2 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1jc6A9 ARG 3 H 0.01 0.04 0.15 -0.55 8.46 8.10 1jc6A9 ARG 3 HA 0.01 0.14 0.52 -0.75 4.34 4.26 1jc6A9 ARG 3 HB2 0.02 -0.03 0.15 -0.04 1.90 2.00 1jc6A9 ARG 3 HB3 0.04 -0.06 0.08 -0.04 1.80 1.82 1jc6A9 ARG 3 HG2 0.11 0.10 0.01 -0.04 1.67 1.85 1jc6A9 ARG 3 HG3 0.05 -0.01 0.12 -0.04 1.67 1.78 1jc6A9 ARG 3 HD2 0.03 -0.03 0.04 -0.04 3.22 3.22 1jc6A9 ARG 3 HD3 0.03 -0.07 0.03 -0.04 3.22 3.17 1jc6A9 PRO 4 HA 0.06 0.11 0.50 -0.51 4.44 4.60 1jc6A9 PRO 4 HB2 0.14 -0.25 0.04 -0.04 2.28 2.16 1jc6A9 PRO 4 HB3 0.00 0.10 0.10 -0.04 2.02 2.19 1jc6A9 PRO 4 HG2 -0.29 -0.03 0.05 -0.04 2.03 1.71 1jc6A9 PRO 4 HG3 -0.17 0.09 0.08 -0.04 2.03 1.99 1jc6A9 PRO 4 HD2 0.03 0.11 0.23 -0.04 3.68 4.01 1jc6A9 PRO 4 HD3 -0.03 0.30 0.26 -0.04 3.65 4.14 1jc6A9 THR 5 H 0.11 0.17 0.14 -0.55 8.28 8.16 1jc6A9 THR 5 HA 0.09 0.27 0.74 -0.75 4.39 4.73 1jc6A9 THR 5 HB 0.01 -0.03 0.18 -0.04 4.32 4.44 1jc6A9 THR 5 HG23 0.03 0.04 -0.05 -0.04 1.22 1.19 1jc6A9 PHE 6 H 0.49 0.13 -0.35 -0.55 8.34 8.05 1jc6A9 PHE 6 HA -0.03 0.00 0.33 -0.75 4.62 4.17 1jc6A9 PHE 6 HB2 -0.05 -0.01 -0.01 -0.04 3.15 3.03 1jc6A9 PHE 6 HB3 -0.01 0.01 0.05 -0.04 3.06 3.06 1jc6A9 PHE 6 HD2 -0.01 -0.05 -0.29 -0.04 7.28 6.88 1jc6A9 PHE 6 HE2 0.14 0.09 -0.09 -0.04 7.38 7.48 1jc6A9 PHE 6 HZ 0.37 0.01 -0.13 -0.04 7.32 7.52 1jc6A9 CYS 7 H -0.80 0.09 -0.67 -0.55 8.50 6.57 1jc6A9 CYS 7 HA -0.51 -0.01 0.34 -0.75 4.58 3.64 1jc6A9 CYS 7 HB2 -0.17 0.02 -0.02 -0.04 2.97 2.76 1jc6A9 CYS 7 HB3 0.10 -0.02 -0.07 -0.04 2.97 2.93 1jc6A9 ASN 8 H -0.12 0.52 -0.33 -0.55 8.53 8.06 1jc6A9 ASN 8 HA -0.04 0.00 0.73 -0.75 4.76 4.70 1jc6A9 ASN 8 HB2 -0.03 0.01 0.04 -0.04 2.88 2.86 1jc6A9 ASN 8 HB3 -0.03 -0.06 0.07 -0.04 2.79 2.73 1jc6A9 ASN 8 HD21 -0.02 0.11 0.12 -0.04 7.03 7.20 1jc6A9 ASN 8 HD22 -0.02 -0.02 0.02 -0.04 7.74 7.68 1jc6A9 LEU 9 H -0.07 -0.03 -0.07 -0.55 8.37 7.65 1jc6A9 LEU 9 HA -0.05 -0.06 0.40 -0.75 4.35 3.89 1jc6A9 LEU 9 HB2 0.01 -0.10 0.09 -0.04 1.64 1.60 1jc6A9 LEU 9 HB3 0.01 0.06 0.18 -0.04 1.64 1.84 1jc6A9 LEU 9 HG -0.06 0.13 -0.01 -0.04 1.64 1.66 1jc6A9 LEU 9 HD13 -0.01 -0.02 0.03 -0.04 0.93 0.89 1jc6A9 LEU 9 HD23 0.00 -0.04 -0.10 -0.04 0.89 0.72 1jc6A9 LEU 10 H -0.08 0.02 0.19 -0.55 8.37 7.96 1jc6A9 LEU 10 HA -0.24 0.19 0.67 -0.75 4.35 4.22 1jc6A9 LEU 10 HB2 -0.08 -0.06 0.18 -0.04 1.64 1.64 1jc6A9 LEU 10 HB3 -0.10 0.01 0.07 -0.04 1.64 1.59 1jc6A9 LEU 10 HG -0.15 0.06 0.07 -0.04 1.64 1.59 1jc6A9 LEU 10 HD13 -0.07 0.02 -0.01 -0.04 0.93 0.82 1jc6A9 LEU 10 HD23 -0.05 -0.02 0.02 -0.04 0.89 0.80 1jc6A9 PRO 11 HA -0.18 -0.03 0.44 -0.51 4.44 4.16 1jc6A9 PRO 11 HB2 -0.42 0.05 0.01 -0.04 2.28 1.87 1jc6A9 PRO 11 HB3 -0.38 0.07 0.08 -0.04 2.02 1.76 1jc6A9 PRO 11 HG2 -0.73 -0.03 -0.09 -0.04 2.03 1.14 1jc6A9 PRO 11 HG3 -1.09 0.09 -0.03 -0.04 2.03 0.97 1jc6A9 PRO 11 HD2 -0.37 0.03 0.15 -0.04 3.68 3.45 1jc6A9 PRO 11 HD3 -0.65 0.32 0.22 -0.04 3.65 3.49 1jc6A9 GLU 12 H -0.10 0.07 0.19 -0.55 8.60 8.22 1jc6A9 GLU 12 HA -0.03 0.16 0.83 -0.75 4.29 4.50 1jc6A9 GLU 12 HB2 0.01 -0.16 0.05 -0.04 2.09 1.95 1jc6A9 GLU 12 HB3 0.05 0.06 -0.13 -0.04 1.99 1.92 1jc6A9 GLU 12 HG2 -0.00 -0.02 -0.00 -0.04 2.34 2.28 1jc6A9 GLU 12 HG3 -0.03 0.19 -0.23 -0.04 2.34 2.22 1jc6A9 THR 13 H 0.05 0.08 0.11 -0.55 8.28 7.97 1jc6A9 THR 13 HA 0.44 0.14 0.67 -0.75 4.39 4.89 1jc6A9 THR 13 HB 0.08 -0.01 -0.08 -0.04 4.32 4.27 1jc6A9 THR 13 HG23 0.20 0.03 0.04 -0.04 1.22 1.46 1jc6A9 GLY 14 H 0.04 -0.05 0.06 -0.55 8.43 7.93 1jc6A9 GLY 14 HA2 0.00 -0.13 0.41 -0.51 4.01 3.78 1jc6A9 GLY 14 HA3 -0.01 0.59 0.72 -0.51 4.01 4.80 1jc6A9 ARG 15 H -0.02 0.02 0.13 -0.55 8.46 8.04 1jc6A9 ARG 15 HA -0.04 -0.04 0.32 -0.75 4.34 3.82 1jc6A9 ARG 15 HB2 -0.02 -0.00 0.13 -0.04 1.90 1.97 1jc6A9 ARG 15 HB3 -0.02 0.06 -0.03 -0.04 1.80 1.77 1jc6A9 ARG 15 HG2 -0.01 -0.02 0.03 -0.04 1.67 1.63 1jc6A9 ARG 15 HG3 -0.00 -0.02 0.07 -0.04 1.67 1.67 1jc6A9 ARG 15 HD2 -0.01 0.03 -0.00 -0.04 3.22 3.20 1jc6A9 ARG 15 HD3 -0.01 0.00 -0.00 -0.04 3.22 3.17 1jc6A9 CYS 16 H -0.05 0.03 0.01 -0.55 8.50 7.94 1jc6A9 CYS 16 HA -0.04 0.02 0.39 -0.75 4.58 4.19 1jc6A9 CYS 16 HB2 -0.12 0.06 -0.48 -0.04 2.97 2.39 1jc6A9 CYS 16 HB3 -0.08 0.16 -0.12 -0.04 2.97 2.88 1jc6A9 ASN 17 H -0.09 0.21 0.13 -0.55 8.53 8.23 1jc6A9 ASN 17 HA -0.02 -0.04 0.70 -0.75 4.76 4.64 1jc6A9 ASN 17 HB2 -0.04 0.15 0.17 -0.04 2.88 3.11 1jc6A9 ASN 17 HB3 -0.02 0.06 0.12 -0.04 2.79 2.91 1jc6A9 ASN 17 HD21 -0.03 -0.07 -0.29 -0.04 7.03 6.60 1jc6A9 ASN 17 HD22 -0.02 -0.05 -0.08 -0.04 7.74 7.55 1jc6A9 ALA 18 H -0.02 0.01 0.10 -0.55 8.40 7.95 1jc6A9 ALA 18 HA -0.00 0.17 0.33 -0.75 4.34 4.08 1jc6A9 ALA 18 HB3 0.01 -0.03 0.07 -0.04 1.41 1.42 1jc6A9 LEU 19 H 0.02 -0.01 0.11 -0.55 8.37 7.93 1jc6A9 LEU 19 HA 0.01 -0.08 0.39 -0.75 4.35 3.92 1jc6A9 LEU 19 HB2 0.01 -0.10 -0.33 -0.04 1.64 1.18 1jc6A9 LEU 19 HB3 0.01 0.13 0.33 -0.04 1.64 2.07 1jc6A9 LEU 19 HG 0.01 0.00 -0.03 -0.04 1.64 1.59 1jc6A9 LEU 19 HD13 0.01 -0.02 0.00 -0.04 0.93 0.88 1jc6A9 LEU 19 HD23 0.01 -0.00 -0.01 -0.04 0.89 0.85 1jc6A9 ILE 20 H 0.00 0.11 0.19 -0.55 8.25 8.01 1jc6A9 ILE 20 HA 0.03 0.15 0.59 -0.75 4.18 4.19 1jc6A9 ILE 20 HB 0.05 -0.18 0.02 -0.04 1.89 1.74 1jc6A9 ILE 20 HG12 0.03 0.03 0.03 -0.04 1.49 1.54 1jc6A9 ILE 20 HG13 0.02 -0.01 -0.94 -0.04 1.21 0.24 1jc6A9 ILE 20 HG23 0.07 -0.01 -0.16 -0.04 0.93 0.79 1jc6A9 ILE 20 HD13 0.05 0.01 -0.22 -0.04 0.88 0.67 1jc6A9 PRO 21 HA 0.29 0.04 0.43 -0.51 4.44 4.69 1jc6A9 PRO 21 HB2 -0.07 0.28 0.29 -0.04 2.28 2.74 1jc6A9 PRO 21 HB3 0.13 -0.05 0.14 -0.04 2.02 2.20 1jc6A9 PRO 21 HG2 -0.01 0.03 0.19 -0.04 2.03 2.21 1jc6A9 PRO 21 HG3 0.01 0.00 0.13 -0.04 2.03 2.13 1jc6A9 PRO 21 HD2 0.03 0.15 0.16 -0.04 3.68 3.98 1jc6A9 PRO 21 HD3 0.03 0.12 0.15 -0.04 3.65 3.91 1jc6A9 ALA 22 H -0.17 0.71 0.33 -0.55 8.40 8.72 1jc6A9 ALA 22 HA -0.07 0.47 0.84 -0.75 4.34 4.82 1jc6A9 ALA 22 HB3 -1.24 -0.02 -0.02 -0.04 1.41 0.09 1jc6A9 PHE 23 H 0.34 0.33 -0.08 -0.55 8.34 8.37 1jc6A9 PHE 23 HA -0.02 0.31 0.95 -0.75 4.62 5.11 1jc6A9 PHE 23 HB2 0.19 -0.14 -0.26 -0.04 3.15 2.89 1jc6A9 PHE 23 HB3 0.14 0.02 -0.28 -0.04 3.06 2.90 1jc6A9 PHE 23 HD2 -0.03 -0.03 -0.82 -0.04 7.28 6.36 1jc6A9 PHE 23 HE2 -0.03 -0.01 -0.10 -0.04 7.38 7.20 1jc6A9 PHE 23 HZ -0.02 0.04 -0.05 -0.04 7.32 7.25 1jc6A9 TYR 24 H -0.11 0.68 0.30 -0.55 8.29 8.61 1jc6A9 TYR 24 HA 0.61 0.05 0.42 -0.75 4.56 4.89 1jc6A9 TYR 24 HB2 0.04 -0.06 0.05 -0.04 3.06 3.04 1jc6A9 TYR 24 HB3 -0.06 0.06 -0.45 -0.04 2.98 2.49 1jc6A9 TYR 24 HD2 0.15 0.13 -0.45 -0.04 7.15 6.93 1jc6A9 TYR 24 HE2 -0.24 -0.03 -0.20 -0.04 6.85 6.34 1jc6A9 TYR 25 H 0.52 0.14 0.11 -0.55 8.29 8.51 1jc6A9 TYR 25 HA 0.11 0.15 0.84 -0.75 4.56 4.91 1jc6A9 TYR 25 HB2 0.11 -0.06 -0.01 -0.04 3.06 3.06 1jc6A9 TYR 25 HB3 -0.05 -0.03 0.06 -0.04 2.98 2.93 1jc6A9 TYR 25 HD2 -0.01 -0.09 -0.41 -0.04 7.15 6.60 1jc6A9 TYR 25 HE2 -0.08 -0.03 -0.26 -0.04 6.85 6.44 1jc6A9 ASN 26 H -0.64 0.71 0.32 -0.55 8.53 8.37 1jc6A9 ASN 26 HA 0.03 0.29 0.88 -0.75 4.76 5.21 1jc6A9 ASN 26 HB2 -0.19 0.08 0.03 -0.04 2.88 2.76 1jc6A9 ASN 26 HB3 -0.08 -0.25 -0.04 -0.04 2.79 2.38 1jc6A9 ASN 26 HD21 -0.12 -0.02 -0.11 -0.04 7.03 6.73 1jc6A9 ASN 26 HD22 -0.03 0.04 -0.10 -0.04 7.74 7.60 1jc6A9 SER 27 H 0.00 0.31 0.15 -0.55 8.46 8.37 1jc6A9 SER 27 HA 0.00 0.13 0.43 -0.75 4.49 4.30 1jc6A9 SER 27 HB2 0.00 0.09 0.13 -0.04 3.95 4.13 1jc6A9 SER 27 HB3 -0.03 -0.00 0.05 -0.04 3.93 3.91 1jc6A9 HIS 28 H 0.08 0.11 0.03 -0.55 8.41 8.09 1jc6A9 HIS 28 HA 0.07 0.10 0.36 -0.75 4.63 4.40 1jc6A9 HIS 28 HB2 0.00 -0.03 0.12 -0.04 3.26 3.32 1jc6A9 HIS 28 HB3 -0.00 0.04 -0.08 -0.04 3.20 3.11 1jc6A9 HIS 28 HD2 0.04 0.05 0.10 -0.04 6.97 7.11 1jc6A9 HIS 28 HE1 0.01 -0.00 0.00 -0.04 7.75 7.72 1jc6A9 LEU 29 H 0.02 -0.06 -0.62 -0.55 8.37 7.16 1jc6A9 LEU 29 HA 0.02 0.13 0.52 -0.75 4.35 4.26 1jc6A9 LEU 29 HB2 -0.06 -0.05 -0.05 -0.04 1.64 1.45 1jc6A9 LEU 29 HB3 -0.16 0.02 -0.05 -0.04 1.64 1.41 1jc6A9 LEU 29 HG -0.04 0.05 -0.04 -0.04 1.64 1.57 1jc6A9 LEU 29 HD13 -0.05 -0.00 -0.03 -0.04 0.93 0.81 1jc6A9 LEU 29 HD23 -0.11 -0.05 -0.25 -0.04 0.89 0.43 1jc6A9 HIS 30 H -0.09 0.22 -0.26 -0.55 8.41 7.74 1jc6A9 HIS 30 HA 0.12 -0.00 0.34 -0.75 4.63 4.33 1jc6A9 HIS 30 HB2 0.03 0.10 -0.56 -0.04 3.26 2.79 1jc6A9 HIS 30 HB3 0.07 -0.07 0.25 -0.04 3.20 3.40 1jc6A9 HIS 30 HD2 0.06 0.14 -0.03 -0.04 6.97 7.10 1jc6A9 HIS 30 HE1 0.06 -0.05 0.01 -0.04 7.75 7.72 1jc6A9 LYS 31 H -0.53 0.20 -0.17 -0.55 8.42 7.38 1jc6A9 LYS 31 HA 0.12 0.09 0.45 -0.75 4.32 4.23 1jc6A9 LYS 31 HB2 -0.04 0.08 -0.29 -0.04 1.87 1.57 1jc6A9 LYS 31 HB3 -0.02 -0.07 0.11 -0.04 1.79 1.77 1jc6A9 LYS 31 HG2 0.10 -0.06 0.18 -0.04 1.46 1.64 1jc6A9 LYS 31 HG3 0.08 0.22 -0.10 -0.04 1.46 1.62 1jc6A9 LYS 31 HD2 0.02 -0.00 -0.00 -0.04 1.69 1.66 1jc6A9 LYS 31 HD3 0.05 -0.08 0.04 -0.04 1.68 1.65 1jc6A9 LYS 31 HE2 0.05 0.09 0.00 -0.04 2.99 3.09 1jc6A9 LYS 31 HE3 0.03 -0.04 0.00 -0.04 2.99 2.94 1jc6A9 CYS 32 H 0.04 0.12 0.13 -0.55 8.50 8.24 1jc6A9 CYS 32 HA 0.01 0.24 0.86 -0.75 4.58 4.94 1jc6A9 CYS 32 HB2 0.19 -0.01 0.01 -0.04 2.97 3.11 1jc6A9 CYS 32 HB3 0.15 -0.06 0.03 -0.04 2.97 3.05 1jc6A9 GLN 33 H -0.16 0.75 0.38 -0.55 8.47 8.89 1jc6A9 GLN 33 HA -0.22 0.12 0.77 -0.75 4.36 4.27 1jc6A9 GLN 33 HB2 -0.21 0.00 -0.18 -0.04 2.15 1.73 1jc6A9 GLN 33 HB3 -0.45 0.01 -0.08 -0.04 2.02 1.46 1jc6A9 GLN 33 HG2 -0.27 0.23 -0.11 -0.04 2.40 2.22 1jc6A9 GLN 33 HG3 -0.20 -0.07 0.12 -0.04 2.39 2.20 1jc6A9 GLN 33 HE21 -0.10 0.01 -0.01 -0.04 6.97 6.83 1jc6A9 GLN 33 HE22 -0.06 -0.02 -0.03 -0.04 7.69 7.53 1jc6A9 LYS 34 H -0.46 0.14 0.14 -0.55 8.42 7.69 1jc6A9 LYS 34 HA -1.12 0.15 0.80 -0.75 4.32 3.40 1jc6A9 LYS 34 HB2 -1.14 0.06 -0.04 -0.04 1.87 0.71 1jc6A9 LYS 34 HB3 -2.12 -0.08 -0.05 -0.04 1.79 -0.51 1jc6A9 LYS 34 HG2 -0.36 -0.06 0.11 -0.04 1.46 1.11 1jc6A9 LYS 34 HG3 -0.28 0.04 -0.22 -0.04 1.46 0.96 1jc6A9 LYS 34 HD2 -0.17 -0.03 -0.03 -0.04 1.69 1.41 1jc6A9 LYS 34 HD3 -0.12 0.00 -0.02 -0.04 1.68 1.51 1jc6A9 LYS 34 HE2 -0.02 -0.00 -0.05 -0.04 2.99 2.88 1jc6A9 LYS 34 HE3 -0.09 0.03 -0.11 -0.04 2.99 2.78 1jc6A9 PHE 35 H -0.39 0.80 0.35 -0.55 8.34 8.54 1jc6A9 PHE 35 HA -0.08 0.09 0.76 -0.75 4.62 4.63 1jc6A9 PHE 35 HB2 0.08 -0.07 0.07 -0.04 3.15 3.19 1jc6A9 PHE 35 HB3 -0.03 -0.01 -0.29 -0.04 3.06 2.68 1jc6A9 PHE 35 HD2 0.15 0.01 -0.31 -0.04 7.28 7.08 1jc6A9 PHE 35 HE2 0.22 -0.02 -0.25 -0.04 7.38 7.29 1jc6A9 PHE 35 HZ -0.23 0.05 -0.10 -0.04 7.32 6.99 1jc6A9 ASN 36 H 0.34 0.13 0.14 -0.55 8.53 8.59 1jc6A9 ASN 36 HA -0.00 0.12 0.87 -0.75 4.76 5.00 1jc6A9 ASN 36 HB2 0.09 0.00 0.13 -0.04 2.88 3.06 1jc6A9 ASN 36 HB3 0.14 0.00 0.10 -0.04 2.79 2.99 1jc6A9 ASN 36 HD21 0.02 0.08 0.03 -0.04 7.03 7.12 1jc6A9 ASN 36 HD22 0.02 -0.05 0.14 -0.04 7.74 7.81 1jc6A9 TYR 37 H 0.04 0.22 0.21 -0.55 8.29 8.21 1jc6A9 TYR 37 HA 0.29 0.13 0.85 -0.75 4.56 5.08 1jc6A9 TYR 37 HB2 -0.18 -0.00 -0.10 -0.04 3.06 2.73 1jc6A9 TYR 37 HB3 -0.05 0.02 -0.06 -0.04 2.98 2.84 1jc6A9 TYR 37 HD2 0.20 -0.03 0.01 -0.04 7.15 7.28 1jc6A9 TYR 37 HE2 0.08 0.15 0.06 -0.04 6.85 7.09 1jc6A9 GLY 38 H -0.55 0.31 0.06 -0.55 8.43 7.70 1jc6A9 GLY 38 HA2 -0.15 0.02 0.25 -0.51 4.01 3.63 1jc6A9 GLY 38 HA3 -0.27 0.35 0.25 -0.51 4.01 3.83 1jc6A9 GLY 39 H -1.43 0.27 -0.03 -0.55 8.43 6.69 1jc6A9 GLY 39 HA2 -0.01 -0.01 0.22 -0.51 4.01 3.69 1jc6A9 GLY 39 HA3 -0.10 0.18 0.75 -0.51 4.01 4.33 1jc6A9 CYS 40 H -0.22 0.17 -0.13 -0.55 8.50 7.77 1jc6A9 CYS 40 HA 0.02 0.09 0.84 -0.75 4.58 4.78 1jc6A9 CYS 40 HB2 -0.04 0.07 0.02 -0.04 2.97 2.98 1jc6A9 CYS 40 HB3 -0.01 -0.05 0.03 -0.04 2.97 2.91 1jc6A9 GLY 41 H 0.08 0.09 0.07 -0.55 8.43 8.12 1jc6A9 GLY 41 HA2 0.08 -0.05 0.37 -0.51 4.01 3.90 1jc6A9 GLY 41 HA3 0.06 0.01 0.34 -0.51 4.01 3.90 1jc6A9 GLY 42 H 0.12 0.15 0.06 -0.55 8.43 8.22 1jc6A9 GLY 42 HA2 0.20 -0.00 0.32 -0.51 4.01 4.02 1jc6A9 GLY 42 HA3 0.30 0.14 0.26 -0.51 4.01 4.20 1jc6A9 ASN 43 H -0.00 -0.02 0.17 -0.55 8.53 8.13 1jc6A9 ASN 43 HA -0.02 0.09 0.39 -0.75 4.76 4.46 1jc6A9 ASN 43 HB2 -0.09 -0.17 0.20 -0.04 2.88 2.78 1jc6A9 ASN 43 HB3 -0.06 -0.16 0.15 -0.04 2.79 2.68 1jc6A9 ASN 43 HD21 -0.04 -0.03 0.02 -0.04 7.03 6.94 1jc6A9 ASN 43 HD22 -0.03 0.02 0.01 -0.04 7.74 7.70 1jc6A9 ALA 44 H -0.05 0.07 0.12 -0.55 8.40 8.00 1jc6A9 ALA 44 HA -0.08 0.20 0.49 -0.75 4.34 4.19 1jc6A9 ALA 44 HB3 -0.14 -0.00 0.05 -0.04 1.41 1.28 1jc6A9 ASN 45 H -0.03 -0.05 -0.19 -0.55 8.53 7.72 1jc6A9 ASN 45 HA 0.14 -0.00 0.28 -0.75 4.76 4.43 1jc6A9 ASN 45 HB2 -0.20 -0.13 -0.01 -0.04 2.88 2.50 1jc6A9 ASN 45 HB3 -0.55 0.03 0.01 -0.04 2.79 2.24 1jc6A9 ASN 45 HD21 -0.50 -0.12 -0.08 -0.04 7.03 6.29 1jc6A9 ASN 45 HD22 -0.41 0.05 -0.22 -0.04 7.74 7.12 1jc6A9 ASN 46 H -0.56 0.30 0.24 -0.55 8.53 7.97 1jc6A9 ASN 46 HA 0.23 -0.04 0.23 -0.75 4.76 4.42 1jc6A9 ASN 46 HB2 -0.08 -0.04 -0.07 -0.04 2.88 2.64 1jc6A9 ASN 46 HB3 0.11 0.16 -0.14 -0.04 2.79 2.88 1jc6A9 ASN 46 HD21 -0.14 -0.03 -0.16 -0.04 7.03 6.66 1jc6A9 ASN 46 HD22 -0.11 -0.03 -0.06 -0.04 7.74 7.51 1jc6A9 PHE 47 H 0.09 0.27 0.26 -0.55 8.34 8.40 1jc6A9 PHE 47 HA 0.07 0.23 0.87 -0.75 4.62 5.04 1jc6A9 PHE 47 HB2 0.16 -0.03 0.05 -0.04 3.15 3.29 1jc6A9 PHE 47 HB3 0.06 -0.22 0.21 -0.04 3.06 3.07 1jc6A9 PHE 47 HD2 0.18 -0.00 -0.18 -0.04 7.28 7.23 1jc6A9 PHE 47 HE2 0.22 -0.05 -0.03 -0.04 7.38 7.48 1jc6A9 PHE 47 HZ 0.64 0.00 -0.07 -0.04 7.32 7.85 1jc6A9 LYS 48 H 0.16 -0.02 0.25 -0.55 8.42 8.26 1jc6A9 LYS 48 HA -0.02 0.54 1.05 -0.75 4.32 5.14 1jc6A9 LYS 48 HB2 0.02 0.00 0.04 -0.04 1.87 1.89 1jc6A9 LYS 48 HB3 -0.06 -0.08 0.04 -0.04 1.79 1.64 1jc6A9 LYS 48 HG2 -0.03 -0.04 0.05 -0.04 1.46 1.40 1jc6A9 LYS 48 HG3 -0.06 0.01 0.20 -0.04 1.46 1.57 1jc6A9 LYS 48 HD2 0.02 0.17 0.03 -0.04 1.69 1.87 1jc6A9 LYS 48 HD3 0.02 -0.03 -0.02 -0.04 1.68 1.61 1jc6A9 LYS 48 HE2 -0.00 -0.05 0.05 -0.04 2.99 2.95 1jc6A9 LYS 48 HE3 0.02 0.02 0.02 -0.04 2.99 3.01 1jc6A9 THR 49 H -0.11 0.03 0.24 -0.55 8.28 7.88 1jc6A9 THR 49 HA -1.66 0.19 0.42 -0.75 4.39 2.58 1jc6A9 THR 49 HB -0.26 -0.18 0.11 -0.04 4.32 3.96 1jc6A9 THR 49 HG23 -0.39 0.06 0.12 -0.04 1.22 0.97 1jc6A9 ILE 50 H -0.23 0.27 0.11 -0.55 8.25 7.84 1jc6A9 ILE 50 HA 0.18 0.08 0.33 -0.75 4.18 4.02 1jc6A9 ILE 50 HB 0.09 0.06 0.03 -0.04 1.89 2.03 1jc6A9 ILE 50 HG12 -0.00 -0.02 0.11 -0.04 1.49 1.53 1jc6A9 ILE 50 HG13 -0.00 -0.00 -0.08 -0.04 1.21 1.08 1jc6A9 ILE 50 HG23 0.29 0.03 -0.03 -0.04 0.93 1.18 1jc6A9 ILE 50 HD13 0.05 0.03 -0.01 -0.04 0.88 0.91 1jc6A9 ASP 51 H -0.08 0.06 -0.33 -0.55 8.40 7.51 1jc6A9 ASP 51 HA -0.03 0.13 0.41 -0.75 4.63 4.39 1jc6A9 ASP 51 HB2 -0.05 0.09 -0.02 -0.04 2.71 2.69 1jc6A9 ASP 51 HB3 -0.04 0.06 0.07 -0.04 2.70 2.74 1jc6A9 GLU 52 H -0.09 0.09 -0.11 -0.55 8.60 7.94 1jc6A9 GLU 52 HA -0.14 0.11 0.40 -0.75 4.29 3.91 1jc6A9 GLU 52 HB2 -0.07 -0.09 0.17 -0.04 2.09 2.06 1jc6A9 GLU 52 HB3 -0.24 0.03 0.02 -0.04 1.99 1.76 1jc6A9 GLU 52 HG2 -0.15 0.04 0.10 -0.04 2.34 2.28 1jc6A9 GLU 52 HG3 -0.05 0.02 0.06 -0.04 2.34 2.32 1jc6A9 CYS 53 H -0.10 0.18 -0.50 -0.55 8.50 7.53 1jc6A9 CYS 53 HA -0.34 0.01 0.28 -0.75 4.58 3.77 1jc6A9 CYS 53 HB2 0.11 -0.03 0.14 -0.04 2.97 3.15 1jc6A9 CYS 53 HB3 0.16 0.03 -0.11 -0.04 2.97 3.00 1jc6A9 GLN 54 H -0.02 0.48 -0.14 -0.55 8.47 8.24 1jc6A9 GLN 54 HA 0.01 -0.03 0.44 -0.75 4.36 4.03 1jc6A9 GLN 54 HB2 0.02 -0.04 0.13 -0.04 2.15 2.22 1jc6A9 GLN 54 HB3 -0.02 0.09 0.15 -0.04 2.02 2.19 1jc6A9 GLN 54 HG2 -0.01 0.12 -0.17 -0.04 2.40 2.30 1jc6A9 GLN 54 HG3 0.01 -0.05 0.04 -0.04 2.39 2.35 1jc6A9 GLN 54 HE21 -0.02 0.05 -0.06 -0.04 6.97 6.90 1jc6A9 GLN 54 HE22 -0.01 -0.04 -0.02 -0.04 7.69 7.58 1jc6A9 ARG 55 H -0.08 0.30 -0.15 -0.55 8.46 7.97 1jc6A9 ARG 55 HA -0.05 0.07 0.41 -0.75 4.34 4.02 1jc6A9 ARG 55 HB2 -0.10 -0.00 0.13 -0.04 1.90 1.89 1jc6A9 ARG 55 HB3 -0.06 -0.01 0.00 -0.04 1.80 1.70 1jc6A9 ARG 55 HG2 -0.05 -0.01 0.04 -0.04 1.67 1.61 1jc6A9 ARG 55 HG3 -0.05 -0.08 -0.01 -0.04 1.67 1.49 1jc6A9 ARG 55 HD2 -0.03 -0.05 -0.00 -0.04 3.22 3.10 1jc6A9 ARG 55 HD3 -0.03 0.02 0.03 -0.04 3.22 3.20 1jc6A9 THR 56 H -0.17 0.35 -0.22 -0.55 8.28 7.70 1jc6A9 THR 56 HA -0.02 0.15 0.71 -0.75 4.39 4.48 1jc6A9 THR 56 HB -0.14 -0.04 0.03 -0.04 4.32 4.13 1jc6A9 THR 56 HG23 -0.50 0.00 0.05 -0.04 1.22 0.73 1jc6A9 CYS 57 H -0.04 0.35 0.11 -0.55 8.50 8.38 1jc6A9 CYS 57 HA 0.02 0.14 0.68 -0.75 4.58 4.66 1jc6A9 CYS 57 HB2 0.13 -0.10 0.05 -0.04 2.97 3.01 1jc6A9 CYS 57 HB3 -0.10 0.03 0.00 -0.04 2.97 2.86 1jc6A9 ALA 58 H -0.08 0.25 0.03 -0.55 8.40 8.05 1jc6A9 ALA 58 HA -0.19 0.00 0.61 -0.75 4.34 4.00 1jc6A9 ALA 58 HB3 -0.01 -0.00 0.13 -0.04 1.41 1.49 1jc6A9 ALA 59 H -0.08 0.20 0.05 -0.55 8.40 8.02 1jc6A9 ALA 59 HA -0.02 0.01 0.48 -0.75 4.34 4.06 1jc6A9 ALA 59 HB3 -0.02 0.01 -0.18 -0.04 1.41 1.18 1jc6A9 LYS 60 H -0.00 0.21 0.12 -0.55 8.42 8.19 1jc6A9 LYS 60 HA 0.04 0.19 0.73 -0.75 4.32 4.53 1jc6A9 LYS 60 HB2 0.06 -0.19 0.15 -0.04 1.87 1.85 1jc6A9 LYS 60 HB3 0.02 0.09 -0.11 -0.04 1.79 1.75 1jc6A9 LYS 60 HG2 0.01 -0.02 -0.07 -0.04 1.46 1.34 1jc6A9 LYS 60 HG3 0.02 -0.00 -0.27 -0.04 1.46 1.18 1jc6A9 LYS 60 HD2 0.04 0.01 -0.08 -0.04 1.69 1.61 1jc6A9 LYS 60 HD3 0.05 0.02 -0.07 -0.04 1.68 1.63 1jc6A9 LYS 60 HE2 0.01 0.00 -0.13 -0.04 2.99 2.82 1jc6A9 LYS 60 HE3 0.04 0.03 -0.08 -0.04 2.99 2.94 1jc6A9 TYR 61 H 0.14 0.03 0.18 -0.55 8.29 8.09 1jc6A9 TYR 61 HA 0.00 0.20 0.87 -0.75 4.56 4.88 1jc6A9 TYR 61 HB2 0.00 -0.02 0.02 -0.04 3.06 3.02 1jc6A9 TYR 61 HB3 0.00 0.02 0.14 -0.04 2.98 3.10 1jc6A9 TYR 61 HD2 0.00 0.17 -0.20 -0.04 7.15 7.08 1jc6A9 TYR 61 HE2 0.00 -0.02 -0.09 -0.04 6.85 6.70 1jc6A9 GLY 62 H 0.17 -0.08 0.18 -0.55 8.43 8.16 1jc6A9 GLY 62 HA2 0.08 -0.02 0.31 -0.51 4.01 3.87 1jc6A9 GLY 62 HA3 0.04 0.17 0.61 -0.51 4.01 4.32 1jc6A9 ARG 63 H 0.06 0.08 0.10 -0.55 8.46 8.15 1jc6A9 ARG 63 HA 0.11 0.18 0.77 -0.75 4.34 4.64 1jc6A9 ARG 63 HB2 0.04 -0.04 0.09 -0.04 1.90 1.96 1jc6A9 ARG 63 HB3 0.04 0.09 0.15 -0.04 1.80 2.04 1jc6A9 ARG 63 HG2 0.04 -0.03 0.10 -0.04 1.67 1.73 1jc6A9 ARG 63 HG3 0.05 0.06 0.03 -0.04 1.67 1.77 1jc6A9 ARG 63 HD2 0.03 -0.00 0.01 -0.04 3.22 3.22 1jc6A9 ARG 63 HD3 0.02 0.01 0.02 -0.04 3.22 3.23 1jc6A9 SER 64 H 0.05 0.06 0.13 -0.55 8.46 8.16 1jc6A9 SER 64 HA 0.07 0.08 0.46 -0.75 4.49 4.34 1jc6A9 SER 64 HB2 0.03 0.00 0.05 -0.04 3.95 3.99 1jc6A9 SER 64 HB3 0.04 0.04 0.07 -0.04 3.93 4.03 1jc6A9 SER 65 H 0.02 0.09 0.08 -0.55 8.46 8.11 1jc6A9 SER 65 HA 0.00 0.14 0.24 -0.75 4.49 4.12 1jc6A9 SER 65 HB2 0.00 -0.01 0.09 -0.04 3.95 3.99 1jc6A9 SER 65 HB3 -0.01 0.02 0.07 -0.04 3.93 3.98