============================================================================= 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 3.069 -4.943 -8.775 -99.200 -91.000 PHE 23 1.000 -5.846 3.254 -0.316 -99.200 -91.000 TYR 24 0.840 2.831 2.200 -3.097 -99.200 -91.000 TYR 25 0.840 2.336 -5.875 0.514 -99.200 -91.000 HIS 28 0.900 11.400 -1.896 3.262 -99.200 -91.000 HIS 30 0.900 5.836 -8.694 5.651 -99.200 -91.000 PHE 35 1.000 -0.128 6.206 -5.083 -99.200 -91.000 TYR 37 0.840 -2.182 10.092 -10.407 -99.200 -91.000 PHE 47 1.000 -2.318 -1.984 -6.711 -99.200 -91.000 TYR 61 0.840 -8.277 -12.129 3.177 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1jc6A1 LYS 1 HA 0.00 -0.15 0.22 -0.75 4.32 3.64 1jc6A1 LYS 1 HB2 0.00 -0.01 0.11 -0.04 1.87 1.93 1jc6A1 LYS 1 HB3 0.01 -0.01 -0.01 -0.04 1.79 1.74 1jc6A1 LYS 1 HG2 0.00 -0.03 0.04 -0.04 1.46 1.44 1jc6A1 LYS 1 HG3 0.00 -0.01 0.04 -0.04 1.46 1.45 1jc6A1 LYS 1 HD2 0.00 -0.01 0.01 -0.04 1.69 1.65 1jc6A1 LYS 1 HD3 0.00 0.01 0.00 -0.04 1.68 1.65 1jc6A1 LYS 1 HE2 0.00 -0.01 0.00 -0.04 2.99 2.94 1jc6A1 LYS 1 HE3 0.00 -0.01 -0.01 -0.04 2.99 2.93 1jc6A1 ASN 2 H 0.01 -0.01 0.05 -0.55 8.53 8.03 1jc6A1 ASN 2 HA 0.01 -0.09 0.41 -0.75 4.76 4.33 1jc6A1 ASN 2 HB2 0.01 0.23 0.15 -0.04 2.88 3.24 1jc6A1 ASN 2 HB3 0.01 -0.02 0.09 -0.04 2.79 2.84 1jc6A1 ASN 2 HD21 0.01 0.01 0.02 -0.04 7.03 7.03 1jc6A1 ASN 2 HD22 0.01 -0.03 -0.03 -0.04 7.74 7.64 1jc6A1 ARG 3 H 0.03 0.01 0.14 -0.55 8.46 8.09 1jc6A1 ARG 3 HA 0.04 0.10 0.52 -0.75 4.34 4.24 1jc6A1 ARG 3 HB2 0.05 -0.06 0.16 -0.04 1.90 2.01 1jc6A1 ARG 3 HB3 0.12 0.12 0.10 -0.04 1.80 2.09 1jc6A1 ARG 3 HG2 0.07 0.05 0.08 -0.04 1.67 1.83 1jc6A1 ARG 3 HG3 0.03 -0.00 0.08 -0.04 1.67 1.74 1jc6A1 ARG 3 HD2 0.02 -0.01 0.00 -0.04 3.22 3.19 1jc6A1 ARG 3 HD3 0.02 -0.10 -0.05 -0.04 3.22 3.05 1jc6A1 PRO 4 HA 0.08 0.17 0.48 -0.51 4.44 4.66 1jc6A1 PRO 4 HB2 0.23 -0.27 0.15 -0.04 2.28 2.35 1jc6A1 PRO 4 HB3 0.07 0.11 0.14 -0.04 2.02 2.29 1jc6A1 PRO 4 HG2 0.12 -0.04 0.03 -0.04 2.03 2.10 1jc6A1 PRO 4 HG3 -0.04 0.08 0.08 -0.04 2.03 2.11 1jc6A1 PRO 4 HD2 0.14 0.13 0.20 -0.04 3.68 4.11 1jc6A1 PRO 4 HD3 0.03 0.19 0.22 -0.04 3.65 4.05 1jc6A1 THR 5 H 0.13 0.15 0.14 -0.55 8.28 8.15 1jc6A1 THR 5 HA 0.01 0.30 0.87 -0.75 4.39 4.82 1jc6A1 THR 5 HB 0.00 -0.05 0.20 -0.04 4.32 4.43 1jc6A1 THR 5 HG23 0.02 0.06 -0.12 -0.04 1.22 1.14 1jc6A1 PHE 6 H 0.48 0.17 -0.10 -0.55 8.34 8.34 1jc6A1 PHE 6 HA -0.03 0.02 0.37 -0.75 4.62 4.22 1jc6A1 PHE 6 HB2 -0.05 -0.04 0.02 -0.04 3.15 3.04 1jc6A1 PHE 6 HB3 -0.01 0.02 0.10 -0.04 3.06 3.13 1jc6A1 PHE 6 HD2 -0.01 -0.09 -0.28 -0.04 7.28 6.86 1jc6A1 PHE 6 HE2 0.19 0.09 -0.10 -0.04 7.38 7.52 1jc6A1 PHE 6 HZ 0.21 0.06 -0.18 -0.04 7.32 7.36 1jc6A1 CYS 7 H -0.93 0.07 -0.69 -0.55 8.50 6.41 1jc6A1 CYS 7 HA -0.44 -0.03 0.35 -0.75 4.58 3.71 1jc6A1 CYS 7 HB2 -0.10 0.00 -0.04 -0.04 2.97 2.79 1jc6A1 CYS 7 HB3 0.13 0.01 -0.02 -0.04 2.97 3.05 1jc6A1 ASN 8 H -0.12 0.55 -0.24 -0.55 8.53 8.17 1jc6A1 ASN 8 HA -0.01 -0.04 0.63 -0.75 4.76 4.58 1jc6A1 ASN 8 HB2 -0.02 0.08 0.11 -0.04 2.88 3.01 1jc6A1 ASN 8 HB3 0.01 -0.04 0.05 -0.04 2.79 2.76 1jc6A1 ASN 8 HD21 0.03 0.01 0.03 -0.04 7.03 7.06 1jc6A1 ASN 8 HD22 0.00 -0.01 0.02 -0.04 7.74 7.72 1jc6A1 LEU 9 H -0.09 0.04 -0.15 -0.55 8.37 7.62 1jc6A1 LEU 9 HA -0.06 -0.07 0.34 -0.75 4.35 3.80 1jc6A1 LEU 9 HB2 -0.00 -0.13 0.26 -0.04 1.64 1.73 1jc6A1 LEU 9 HB3 -0.11 -0.03 -0.03 -0.04 1.64 1.43 1jc6A1 LEU 9 HG -0.06 -0.05 0.11 -0.04 1.64 1.59 1jc6A1 LEU 9 HD13 0.01 -0.01 0.04 -0.04 0.93 0.92 1jc6A1 LEU 9 HD23 -0.02 -0.02 -0.01 -0.04 0.89 0.80 1jc6A1 LEU 10 H -0.10 0.05 0.16 -0.55 8.37 7.93 1jc6A1 LEU 10 HA -0.22 0.25 0.89 -0.75 4.35 4.52 1jc6A1 LEU 10 HB2 -0.08 -0.05 0.15 -0.04 1.64 1.62 1jc6A1 LEU 10 HB3 -0.08 -0.03 0.16 -0.04 1.64 1.64 1jc6A1 LEU 10 HG -0.09 0.08 0.10 -0.04 1.64 1.69 1jc6A1 LEU 10 HD13 -0.05 -0.02 0.03 -0.04 0.93 0.84 1jc6A1 LEU 10 HD23 -0.06 -0.01 0.01 -0.04 0.89 0.79 1jc6A1 PRO 11 HA -0.18 -0.01 0.45 -0.51 4.44 4.20 1jc6A1 PRO 11 HB2 -0.38 -0.06 0.03 -0.04 2.28 1.82 1jc6A1 PRO 11 HB3 -0.38 0.08 0.07 -0.04 2.02 1.76 1jc6A1 PRO 11 HG2 -0.58 -0.05 -0.05 -0.04 2.03 1.31 1jc6A1 PRO 11 HG3 -1.00 0.18 0.01 -0.04 2.03 1.18 1jc6A1 PRO 11 HD2 -0.33 0.06 0.19 -0.04 3.68 3.55 1jc6A1 PRO 11 HD3 -0.67 0.40 0.13 -0.04 3.65 3.48 1jc6A1 GLU 12 H -0.09 0.10 0.16 -0.55 8.60 8.22 1jc6A1 GLU 12 HA -0.01 0.19 0.82 -0.75 4.29 4.54 1jc6A1 GLU 12 HB2 0.01 -0.06 0.04 -0.04 2.09 2.04 1jc6A1 GLU 12 HB3 0.02 -0.07 0.07 -0.04 1.99 1.97 1jc6A1 GLU 12 HG2 -0.03 0.17 -0.19 -0.04 2.34 2.25 1jc6A1 GLU 12 HG3 -0.05 -0.09 -0.41 -0.04 2.34 1.75 1jc6A1 THR 13 H 0.09 0.23 0.16 -0.55 8.28 8.21 1jc6A1 THR 13 HA 0.46 0.14 0.48 -0.75 4.39 4.72 1jc6A1 THR 13 HB 0.11 -0.06 0.04 -0.04 4.32 4.36 1jc6A1 THR 13 HG23 0.15 0.00 -0.23 -0.04 1.22 1.10 1jc6A1 GLY 14 H 0.08 0.02 -0.07 -0.55 8.43 7.92 1jc6A1 GLY 14 HA2 0.06 0.11 0.18 -0.51 4.01 3.85 1jc6A1 GLY 14 HA3 0.09 0.08 0.72 -0.51 4.01 4.39 1jc6A1 ARG 15 H 0.04 -0.02 0.11 -0.55 8.46 8.04 1jc6A1 ARG 15 HA 0.01 0.03 0.31 -0.75 4.34 3.94 1jc6A1 ARG 15 HB2 0.01 0.25 -0.12 -0.04 1.90 2.00 1jc6A1 ARG 15 HB3 0.01 0.02 0.20 -0.04 1.80 1.98 1jc6A1 ARG 15 HG2 0.01 0.01 0.03 -0.04 1.67 1.68 1jc6A1 ARG 15 HG3 0.02 -0.12 -0.18 -0.04 1.67 1.35 1jc6A1 ARG 15 HD2 0.01 0.04 -0.08 -0.04 3.22 3.14 1jc6A1 ARG 15 HD3 0.01 0.02 -0.00 -0.04 3.22 3.20 1jc6A1 CYS 16 H 0.02 -0.12 -0.57 -0.55 8.50 7.29 1jc6A1 CYS 16 HA -0.02 0.25 0.67 -0.75 4.58 4.73 1jc6A1 CYS 16 HB2 -0.09 -0.13 -0.20 -0.04 2.97 2.52 1jc6A1 CYS 16 HB3 -0.07 -0.05 0.01 -0.04 2.97 2.83 1jc6A1 ASN 17 H -0.05 0.21 -0.07 -0.55 8.53 8.08 1jc6A1 ASN 17 HA 0.01 -0.03 0.16 -0.75 4.76 4.15 1jc6A1 ASN 17 HB2 0.00 -0.03 -0.45 -0.04 2.88 2.36 1jc6A1 ASN 17 HB3 0.00 -0.00 -0.14 -0.04 2.79 2.61 1jc6A1 ASN 17 HD21 0.02 -0.03 -0.07 -0.04 7.03 6.90 1jc6A1 ASN 17 HD22 0.04 -0.07 0.03 -0.04 7.74 7.70 1jc6A1 ALA 18 H -0.02 0.20 -0.12 -0.55 8.40 7.91 1jc6A1 ALA 18 HA -0.02 0.05 0.53 -0.75 4.34 4.14 1jc6A1 ALA 18 HB3 -0.06 0.02 -0.03 -0.04 1.41 1.30 1jc6A1 LEU 19 H -0.02 0.11 0.13 -0.55 8.37 8.04 1jc6A1 LEU 19 HA -0.02 -0.03 0.44 -0.75 4.35 3.99 1jc6A1 LEU 19 HB2 -0.01 -0.02 0.15 -0.04 1.64 1.72 1jc6A1 LEU 19 HB3 -0.00 0.01 0.19 -0.04 1.64 1.80 1jc6A1 LEU 19 HG -0.00 0.00 -0.04 -0.04 1.64 1.56 1jc6A1 LEU 19 HD13 0.00 -0.00 -0.00 -0.04 0.93 0.89 1jc6A1 LEU 19 HD23 0.01 0.00 -0.21 -0.04 0.89 0.65 1jc6A1 ILE 20 H -0.03 0.18 0.36 -0.55 8.25 8.21 1jc6A1 ILE 20 HA 0.02 0.12 0.64 -0.75 4.18 4.20 1jc6A1 ILE 20 HB 0.03 -0.14 0.13 -0.04 1.89 1.86 1jc6A1 ILE 20 HG12 0.01 0.01 0.07 -0.04 1.49 1.54 1jc6A1 ILE 20 HG13 -0.01 -0.00 -0.82 -0.04 1.21 0.33 1jc6A1 ILE 20 HG23 0.08 -0.01 -0.16 -0.04 0.93 0.80 1jc6A1 ILE 20 HD13 0.01 -0.10 -0.21 -0.04 0.88 0.53 1jc6A1 PRO 21 HA 0.28 0.04 0.42 -0.51 4.44 4.67 1jc6A1 PRO 21 HB2 0.06 0.36 0.32 -0.04 2.28 2.98 1jc6A1 PRO 21 HB3 0.15 -0.06 0.14 -0.04 2.02 2.21 1jc6A1 PRO 21 HG2 0.03 0.04 0.18 -0.04 2.03 2.24 1jc6A1 PRO 21 HG3 0.03 -0.01 0.12 -0.04 2.03 2.14 1jc6A1 PRO 21 HD2 0.04 0.12 0.17 -0.04 3.68 3.98 1jc6A1 PRO 21 HD3 0.04 0.11 0.15 -0.04 3.65 3.91 1jc6A1 ALA 22 H -0.17 0.66 0.42 -0.55 8.40 8.77 1jc6A1 ALA 22 HA -0.04 0.41 0.82 -0.75 4.34 4.77 1jc6A1 ALA 22 HB3 -1.53 -0.04 -0.04 -0.04 1.41 -0.24 1jc6A1 PHE 23 H 0.37 0.34 0.02 -0.55 8.34 8.51 1jc6A1 PHE 23 HA 0.10 0.32 0.95 -0.75 4.62 5.23 1jc6A1 PHE 23 HB2 0.21 -0.11 -0.31 -0.04 3.15 2.89 1jc6A1 PHE 23 HB3 0.19 0.00 -0.35 -0.04 3.06 2.86 1jc6A1 PHE 23 HD2 0.00 0.01 -0.97 -0.04 7.28 6.28 1jc6A1 PHE 23 HE2 -0.02 -0.01 -0.13 -0.04 7.38 7.18 1jc6A1 PHE 23 HZ -0.01 0.02 -0.06 -0.04 7.32 7.23 1jc6A1 TYR 24 H 0.01 0.77 0.33 -0.55 8.29 8.86 1jc6A1 TYR 24 HA 0.55 0.05 0.50 -0.75 4.56 4.91 1jc6A1 TYR 24 HB2 -0.07 -0.03 0.08 -0.04 3.06 2.99 1jc6A1 TYR 24 HB3 -0.19 -0.01 -0.39 -0.04 2.98 2.35 1jc6A1 TYR 24 HD2 -0.24 0.08 -0.41 -0.04 7.15 6.54 1jc6A1 TYR 24 HE2 -0.40 -0.04 -0.14 -0.04 6.85 6.24 1jc6A1 TYR 25 H 0.57 0.12 0.16 -0.55 8.29 8.59 1jc6A1 TYR 25 HA 0.13 0.14 0.84 -0.75 4.56 4.91 1jc6A1 TYR 25 HB2 0.14 0.01 0.01 -0.04 3.06 3.18 1jc6A1 TYR 25 HB3 0.03 -0.05 0.07 -0.04 2.98 2.99 1jc6A1 TYR 25 HD2 -0.01 -0.11 -0.42 -0.04 7.15 6.57 1jc6A1 TYR 25 HE2 -0.08 -0.03 -0.31 -0.04 6.85 6.40 1jc6A1 ASN 26 H -0.62 0.71 0.29 -0.55 8.53 8.37 1jc6A1 ASN 26 HA -0.00 0.29 0.88 -0.75 4.76 5.17 1jc6A1 ASN 26 HB2 -0.14 0.08 -0.03 -0.04 2.88 2.75 1jc6A1 ASN 26 HB3 -0.14 -0.24 0.04 -0.04 2.79 2.41 1jc6A1 ASN 26 HD21 -0.06 0.00 -0.07 -0.04 7.03 6.86 1jc6A1 ASN 26 HD22 0.00 0.03 -0.02 -0.04 7.74 7.71 1jc6A1 SER 27 H 0.00 0.29 0.09 -0.55 8.46 8.31 1jc6A1 SER 27 HA -0.09 0.13 0.42 -0.75 4.49 4.20 1jc6A1 SER 27 HB2 0.04 0.02 0.14 -0.04 3.95 4.10 1jc6A1 SER 27 HB3 -0.09 0.04 -0.04 -0.04 3.93 3.80 1jc6A1 HIS 28 H 0.23 0.09 -0.04 -0.55 8.41 8.14 1jc6A1 HIS 28 HA 0.05 0.10 0.37 -0.75 4.63 4.40 1jc6A1 HIS 28 HB2 -0.02 -0.05 0.06 -0.04 3.26 3.21 1jc6A1 HIS 28 HB3 -0.00 0.05 -0.02 -0.04 3.20 3.19 1jc6A1 HIS 28 HD2 0.01 0.02 0.01 -0.04 6.97 6.96 1jc6A1 HIS 28 HE1 -0.01 0.02 0.02 -0.04 7.75 7.74 1jc6A1 LEU 29 H -0.00 -0.04 -0.46 -0.55 8.37 7.33 1jc6A1 LEU 29 HA 0.03 0.11 0.49 -0.75 4.35 4.22 1jc6A1 LEU 29 HB2 -0.05 -0.05 -0.01 -0.04 1.64 1.49 1jc6A1 LEU 29 HB3 -0.16 0.03 -0.02 -0.04 1.64 1.45 1jc6A1 LEU 29 HG -0.02 0.04 -0.01 -0.04 1.64 1.61 1jc6A1 LEU 29 HD13 -0.02 -0.00 -0.01 -0.04 0.93 0.86 1jc6A1 LEU 29 HD23 -0.08 -0.04 -0.18 -0.04 0.89 0.55 1jc6A1 HIS 30 H -0.14 0.20 -0.34 -0.55 8.41 7.58 1jc6A1 HIS 30 HA 0.08 -0.00 0.33 -0.75 4.63 4.28 1jc6A1 HIS 30 HB2 0.00 0.10 -0.54 -0.04 3.26 2.79 1jc6A1 HIS 30 HB3 0.06 -0.08 0.25 -0.04 3.20 3.39 1jc6A1 HIS 30 HD2 -0.02 0.16 -0.01 -0.04 6.97 7.05 1jc6A1 HIS 30 HE1 0.04 -0.05 0.02 -0.04 7.75 7.72 1jc6A1 LYS 31 H -0.45 0.19 -0.21 -0.55 8.42 7.40 1jc6A1 LYS 31 HA 0.26 0.09 0.50 -0.75 4.32 4.42 1jc6A1 LYS 31 HB2 -0.02 0.02 -0.16 -0.04 1.87 1.67 1jc6A1 LYS 31 HB3 0.04 -0.17 0.16 -0.04 1.79 1.78 1jc6A1 LYS 31 HG2 0.12 0.10 0.16 -0.04 1.46 1.80 1jc6A1 LYS 31 HG3 0.08 0.18 -0.47 -0.04 1.46 1.20 1jc6A1 LYS 31 HD2 0.03 -0.03 -0.01 -0.04 1.69 1.64 1jc6A1 LYS 31 HD3 0.05 -0.08 0.03 -0.04 1.68 1.64 1jc6A1 LYS 31 HE2 0.04 -0.07 0.01 -0.04 2.99 2.92 1jc6A1 LYS 31 HE3 0.06 0.04 0.01 -0.04 2.99 3.07 1jc6A1 CYS 32 H 0.09 0.11 0.12 -0.55 8.50 8.28 1jc6A1 CYS 32 HA 0.13 0.17 0.75 -0.75 4.58 4.88 1jc6A1 CYS 32 HB2 0.21 0.01 -0.05 -0.04 2.97 3.10 1jc6A1 CYS 32 HB3 0.18 -0.04 -0.04 -0.04 2.97 3.02 1jc6A1 GLN 33 H -0.05 0.79 0.38 -0.55 8.47 9.05 1jc6A1 GLN 33 HA -0.17 0.10 0.76 -0.75 4.36 4.30 1jc6A1 GLN 33 HB2 -0.25 0.04 -0.02 -0.04 2.15 1.87 1jc6A1 GLN 33 HB3 -0.19 0.01 -0.19 -0.04 2.02 1.61 1jc6A1 GLN 33 HG2 -0.40 -0.02 -0.21 -0.04 2.40 1.73 1jc6A1 GLN 33 HG3 -0.75 0.04 0.11 -0.04 2.39 1.74 1jc6A1 GLN 33 HE21 -0.38 -0.01 -0.34 -0.04 6.97 6.20 1jc6A1 GLN 33 HE22 -0.66 -0.12 -0.59 -0.04 7.69 6.28 1jc6A1 LYS 34 H -0.38 0.15 0.14 -0.55 8.42 7.77 1jc6A1 LYS 34 HA -0.96 0.21 1.01 -0.75 4.32 3.83 1jc6A1 LYS 34 HB2 -1.10 0.11 0.03 -0.04 1.87 0.87 1jc6A1 LYS 34 HB3 -2.11 -0.11 -0.01 -0.04 1.79 -0.47 1jc6A1 LYS 34 HG2 -0.34 -0.07 0.15 -0.04 1.46 1.16 1jc6A1 LYS 34 HG3 -0.30 0.03 -0.03 -0.04 1.46 1.12 1jc6A1 LYS 34 HD2 -0.14 -0.03 -0.02 -0.04 1.69 1.46 1jc6A1 LYS 34 HD3 -0.11 -0.01 -0.00 -0.04 1.68 1.52 1jc6A1 LYS 34 HE2 -0.14 0.00 -0.09 -0.04 2.99 2.72 1jc6A1 LYS 34 HE3 -0.13 0.04 -0.06 -0.04 2.99 2.79 1jc6A1 PHE 35 H -0.36 0.84 0.31 -0.55 8.34 8.57 1jc6A1 PHE 35 HA -0.13 0.15 0.88 -0.75 4.62 4.77 1jc6A1 PHE 35 HB2 0.01 -0.04 0.07 -0.04 3.15 3.14 1jc6A1 PHE 35 HB3 -0.15 0.01 -0.20 -0.04 3.06 2.68 1jc6A1 PHE 35 HD2 -0.02 0.07 -0.25 -0.04 7.28 7.04 1jc6A1 PHE 35 HE2 0.08 -0.09 -0.22 -0.04 7.38 7.11 1jc6A1 PHE 35 HZ -0.09 0.02 -0.05 -0.04 7.32 7.16 1jc6A1 ASN 36 H 0.16 0.10 0.16 -0.55 8.53 8.40 1jc6A1 ASN 36 HA -0.09 0.21 0.86 -0.75 4.76 4.99 1jc6A1 ASN 36 HB2 0.02 -0.00 0.08 -0.04 2.88 2.94 1jc6A1 ASN 36 HB3 0.06 -0.05 0.03 -0.04 2.79 2.79 1jc6A1 ASN 36 HD21 0.01 -0.02 -0.19 -0.04 7.03 6.79 1jc6A1 ASN 36 HD22 -0.01 -0.10 -0.43 -0.04 7.74 7.17 1jc6A1 TYR 37 H 0.01 0.47 0.35 -0.55 8.29 8.57 1jc6A1 TYR 37 HA 0.07 0.04 0.69 -0.75 4.56 4.61 1jc6A1 TYR 37 HB2 -0.04 0.05 -0.23 -0.04 3.06 2.79 1jc6A1 TYR 37 HB3 -0.10 0.07 -0.09 -0.04 2.98 2.82 1jc6A1 TYR 37 HD2 0.09 0.03 -0.06 -0.04 7.15 7.17 1jc6A1 TYR 37 HE2 0.05 0.05 -0.13 -0.04 6.85 6.79 1jc6A1 GLY 38 H -1.28 0.03 0.08 -0.55 8.43 6.72 1jc6A1 GLY 38 HA2 -0.23 0.26 0.79 -0.51 4.01 4.32 1jc6A1 GLY 38 HA3 -0.29 -0.05 0.17 -0.51 4.01 3.33 1jc6A1 GLY 39 H -0.80 -0.09 0.14 -0.55 8.43 7.14 1jc6A1 GLY 39 HA2 -0.10 0.08 0.26 -0.51 4.01 3.74 1jc6A1 GLY 39 HA3 -0.13 0.18 0.69 -0.51 4.01 4.25 1jc6A1 CYS 40 H -0.17 -0.05 0.24 -0.55 8.50 7.98 1jc6A1 CYS 40 HA 0.01 0.22 0.96 -0.75 4.58 5.02 1jc6A1 CYS 40 HB2 0.01 -0.08 0.28 -0.04 2.97 3.14 1jc6A1 CYS 40 HB3 0.01 0.08 0.12 -0.04 2.97 3.14 1jc6A1 GLY 41 H 0.26 0.24 0.24 -0.55 8.43 8.62 1jc6A1 GLY 41 HA2 0.10 0.24 0.80 -0.51 4.01 4.64 1jc6A1 GLY 41 HA3 0.13 -0.15 0.19 -0.51 4.01 3.67 1jc6A1 GLY 42 H 0.06 0.05 0.01 -0.55 8.43 8.01 1jc6A1 GLY 42 HA2 -0.12 -0.04 0.37 -0.51 4.01 3.71 1jc6A1 GLY 42 HA3 -0.09 0.22 0.79 -0.51 4.01 4.43 1jc6A1 ASN 43 H -0.10 0.07 0.10 -0.55 8.53 8.05 1jc6A1 ASN 43 HA -0.05 0.22 0.71 -0.75 4.76 4.88 1jc6A1 ASN 43 HB2 -0.15 -0.01 0.11 -0.04 2.88 2.79 1jc6A1 ASN 43 HB3 -0.09 -0.11 0.14 -0.04 2.79 2.69 1jc6A1 ASN 43 HD21 -0.06 0.02 0.03 -0.04 7.03 6.97 1jc6A1 ASN 43 HD22 -0.04 0.03 0.00 -0.04 7.74 7.68 1jc6A1 ALA 44 H -0.06 0.09 0.09 -0.55 8.40 7.97 1jc6A1 ALA 44 HA -0.07 0.14 0.38 -0.75 4.34 4.03 1jc6A1 ALA 44 HB3 -0.07 -0.01 0.07 -0.04 1.41 1.36 1jc6A1 ASN 45 H -0.08 -0.01 -0.20 -0.55 8.53 7.69 1jc6A1 ASN 45 HA -0.07 0.02 0.38 -0.75 4.76 4.34 1jc6A1 ASN 45 HB2 -0.29 -0.09 -0.03 -0.04 2.88 2.43 1jc6A1 ASN 45 HB3 -0.82 0.00 0.02 -0.04 2.79 1.95 1jc6A1 ASN 45 HD21 -1.45 -0.04 -0.02 -0.04 7.03 5.48 1jc6A1 ASN 45 HD22 -0.29 0.25 0.21 -0.04 7.74 7.87 1jc6A1 ASN 46 H -0.68 0.26 0.12 -0.55 8.53 7.69 1jc6A1 ASN 46 HA 0.25 -0.05 0.30 -0.75 4.76 4.51 1jc6A1 ASN 46 HB2 0.19 -0.03 -0.03 -0.04 2.88 2.97 1jc6A1 ASN 46 HB3 0.00 0.09 -0.09 -0.04 2.79 2.75 1jc6A1 ASN 46 HD21 -0.12 -0.07 -0.09 -0.04 7.03 6.71 1jc6A1 ASN 46 HD22 -0.06 0.01 -0.08 -0.04 7.74 7.57 1jc6A1 PHE 47 H 0.18 0.34 0.27 -0.55 8.34 8.59 1jc6A1 PHE 47 HA 0.12 0.24 0.90 -0.75 4.62 5.13 1jc6A1 PHE 47 HB2 0.21 0.06 0.11 -0.04 3.15 3.50 1jc6A1 PHE 47 HB3 0.10 -0.25 0.17 -0.04 3.06 3.04 1jc6A1 PHE 47 HD2 0.20 0.03 -0.11 -0.04 7.28 7.36 1jc6A1 PHE 47 HE2 0.22 -0.04 0.03 -0.04 7.38 7.55 1jc6A1 PHE 47 HZ 0.50 0.01 -0.04 -0.04 7.32 7.74 1jc6A1 LYS 48 H 0.23 -0.01 0.22 -0.55 8.42 8.31 1jc6A1 LYS 48 HA 0.09 0.44 0.98 -0.75 4.32 5.08 1jc6A1 LYS 48 HB2 0.05 -0.10 0.13 -0.04 1.87 1.91 1jc6A1 LYS 48 HB3 -0.01 -0.02 0.05 -0.04 1.79 1.77 1jc6A1 LYS 48 HG2 0.04 0.03 0.05 -0.04 1.46 1.53 1jc6A1 LYS 48 HG3 0.07 0.06 -0.15 -0.04 1.46 1.41 1jc6A1 LYS 48 HD2 0.03 -0.04 0.01 -0.04 1.69 1.64 1jc6A1 LYS 48 HD3 0.04 0.03 -0.01 -0.04 1.68 1.69 1jc6A1 LYS 48 HE2 0.05 0.03 -0.02 -0.04 2.99 3.01 1jc6A1 LYS 48 HE3 0.09 0.04 -0.09 -0.04 2.99 2.98 1jc6A1 THR 49 H -0.00 0.00 0.17 -0.55 8.28 7.90 1jc6A1 THR 49 HA -1.59 0.23 0.38 -0.75 4.39 2.66 1jc6A1 THR 49 HB -0.35 -0.20 0.16 -0.04 4.32 3.89 1jc6A1 THR 49 HG23 -0.34 0.06 0.05 -0.04 1.22 0.95 1jc6A1 ILE 50 H -0.48 0.25 0.09 -0.55 8.25 7.57 1jc6A1 ILE 50 HA 0.10 0.11 0.36 -0.75 4.18 4.00 1jc6A1 ILE 50 HB 0.02 0.06 0.01 -0.04 1.89 1.95 1jc6A1 ILE 50 HG12 -0.14 -0.01 0.08 -0.04 1.49 1.39 1jc6A1 ILE 50 HG13 -0.09 -0.01 -0.09 -0.04 1.21 0.97 1jc6A1 ILE 50 HG23 0.17 0.02 -0.05 -0.04 0.93 1.03 1jc6A1 ILE 50 HD13 -0.02 0.03 -0.04 -0.04 0.88 0.81 1jc6A1 ASP 51 H -0.14 0.06 -0.21 -0.55 8.40 7.56 1jc6A1 ASP 51 HA -0.09 0.16 0.38 -0.75 4.63 4.33 1jc6A1 ASP 51 HB2 -0.09 -0.10 0.12 -0.04 2.71 2.59 1jc6A1 ASP 51 HB3 -0.06 0.12 -0.01 -0.04 2.70 2.71 1jc6A1 GLU 52 H -0.10 0.10 -0.04 -0.55 8.60 8.02 1jc6A1 GLU 52 HA -0.14 0.13 0.36 -0.75 4.29 3.88 1jc6A1 GLU 52 HB2 -0.06 -0.07 0.14 -0.04 2.09 2.06 1jc6A1 GLU 52 HB3 -0.15 0.03 -0.02 -0.04 1.99 1.81 1jc6A1 GLU 52 HG2 -0.02 0.05 0.04 -0.04 2.34 2.38 1jc6A1 GLU 52 HG3 -0.11 0.05 0.09 -0.04 2.34 2.32 1jc6A1 CYS 53 H -0.13 0.08 -0.75 -0.55 8.50 7.16 1jc6A1 CYS 53 HA -0.85 0.06 0.40 -0.75 4.58 3.44 1jc6A1 CYS 53 HB2 0.45 0.06 -0.10 -0.04 2.97 3.33 1jc6A1 CYS 53 HB3 0.12 -0.04 0.07 -0.04 2.97 3.08 1jc6A1 GLN 54 H -0.10 0.46 -0.26 -0.55 8.47 8.02 1jc6A1 GLN 54 HA -0.04 -0.01 0.58 -0.75 4.36 4.13 1jc6A1 GLN 54 HB2 -0.08 0.11 0.15 -0.04 2.15 2.29 1jc6A1 GLN 54 HB3 -0.11 0.03 0.10 -0.04 2.02 1.99 1jc6A1 GLN 54 HG2 -0.15 0.10 -0.14 -0.04 2.40 2.17 1jc6A1 GLN 54 HG3 -0.08 -0.07 0.06 -0.04 2.39 2.26 1jc6A1 GLN 54 HE21 -0.07 -0.03 -0.01 -0.04 6.97 6.82 1jc6A1 GLN 54 HE22 -0.18 -0.03 -0.03 -0.04 7.69 7.41 1jc6A1 ARG 55 H -0.12 0.31 -0.06 -0.55 8.46 8.04 1jc6A1 ARG 55 HA -0.03 0.32 0.47 -0.75 4.34 4.34 1jc6A1 ARG 55 HB2 -0.08 -0.04 0.06 -0.04 1.90 1.79 1jc6A1 ARG 55 HB3 -0.04 0.00 0.01 -0.04 1.80 1.74 1jc6A1 ARG 55 HG2 0.01 -0.04 0.05 -0.04 1.67 1.65 1jc6A1 ARG 55 HG3 -0.04 0.00 -0.02 -0.04 1.67 1.57 1jc6A1 ARG 55 HD2 -0.00 0.03 0.02 -0.04 3.22 3.23 1jc6A1 ARG 55 HD3 0.01 -0.00 -0.01 -0.04 3.22 3.18 1jc6A1 THR 56 H -0.19 0.10 -0.34 -0.55 8.28 7.30 1jc6A1 THR 56 HA -0.01 0.13 0.66 -0.75 4.39 4.42 1jc6A1 THR 56 HB -0.19 -0.01 0.07 -0.04 4.32 4.15 1jc6A1 THR 56 HG23 -0.73 -0.06 0.07 -0.04 1.22 0.46 1jc6A1 CYS 57 H -0.09 0.16 -0.06 -0.55 8.50 7.97 1jc6A1 CYS 57 HA -0.08 0.12 0.71 -0.75 4.58 4.58 1jc6A1 CYS 57 HB2 0.05 0.14 0.16 -0.04 2.97 3.27 1jc6A1 CYS 57 HB3 -0.39 -0.03 -0.05 -0.04 2.97 2.45 1jc6A1 ALA 58 H -0.18 0.01 -0.06 -0.55 8.40 7.62 1jc6A1 ALA 58 HA -0.35 0.06 0.60 -0.75 4.34 3.89 1jc6A1 ALA 58 HB3 -0.11 -0.00 0.17 -0.04 1.41 1.43 1jc6A1 ALA 59 H -0.03 -0.04 0.10 -0.55 8.40 7.89 1jc6A1 ALA 59 HA -0.00 0.11 0.42 -0.75 4.34 4.11 1jc6A1 ALA 59 HB3 0.08 0.00 0.09 -0.04 1.41 1.54 1jc6A1 LYS 60 H 0.05 0.08 0.14 -0.55 8.42 8.14 1jc6A1 LYS 60 HA 0.07 0.16 0.78 -0.75 4.32 4.57 1jc6A1 LYS 60 HB2 0.02 -0.06 0.11 -0.04 1.87 1.90 1jc6A1 LYS 60 HB3 0.03 0.03 0.01 -0.04 1.79 1.82 1jc6A1 LYS 60 HG2 0.01 0.13 -0.01 -0.04 1.46 1.55 1jc6A1 LYS 60 HG3 0.01 -0.01 -0.03 -0.04 1.46 1.39 1jc6A1 LYS 60 HD2 0.00 -0.04 0.01 -0.04 1.69 1.62 1jc6A1 LYS 60 HD3 0.00 0.02 0.01 -0.04 1.68 1.68 1jc6A1 LYS 60 HE2 0.00 0.05 0.00 -0.04 2.99 3.01 1jc6A1 LYS 60 HE3 0.00 -0.03 0.01 -0.04 2.99 2.93 1jc6A1 TYR 61 H 0.16 0.16 0.10 -0.55 8.29 8.16 1jc6A1 TYR 61 HA -0.01 0.19 0.81 -0.75 4.56 4.79 1jc6A1 TYR 61 HB2 -0.02 0.00 -0.06 -0.04 3.06 2.94 1jc6A1 TYR 61 HB3 -0.01 0.04 -0.05 -0.04 2.98 2.92 1jc6A1 TYR 61 HD2 -0.01 -0.00 -0.37 -0.04 7.15 6.73 1jc6A1 TYR 61 HE2 0.00 -0.01 -0.06 -0.04 6.85 6.75 1jc6A1 GLY 62 H -0.02 0.13 0.09 -0.55 8.43 8.08 1jc6A1 GLY 62 HA2 0.00 0.05 0.45 -0.51 4.01 4.00 1jc6A1 GLY 62 HA3 -0.00 0.01 0.33 -0.51 4.01 3.84 1jc6A1 ARG 63 H 0.02 0.23 0.10 -0.55 8.46 8.26 1jc6A1 ARG 63 HA 0.02 0.09 0.60 -0.75 4.34 4.29 1jc6A1 ARG 63 HB2 0.04 0.02 -0.31 -0.04 1.90 1.60 1jc6A1 ARG 63 HB3 0.02 0.03 0.10 -0.04 1.80 1.90 1jc6A1 ARG 63 HG2 -0.00 -0.01 -0.07 -0.04 1.67 1.55 1jc6A1 ARG 63 HG3 0.00 0.04 -0.10 -0.04 1.67 1.57 1jc6A1 ARG 63 HD2 0.01 0.05 -0.03 -0.04 3.22 3.21 1jc6A1 ARG 63 HD3 -0.00 -0.05 -0.08 -0.04 3.22 3.05 1jc6A1 SER 64 H 0.01 0.15 -0.03 -0.55 8.46 8.04 1jc6A1 SER 64 HA 0.00 0.18 0.70 -0.75 4.49 4.61 1jc6A1 SER 64 HB2 0.00 -0.09 -0.02 -0.04 3.95 3.79 1jc6A1 SER 64 HB3 -0.00 0.02 -0.02 -0.04 3.93 3.89 1jc6A1 SER 65 H 0.00 0.06 0.04 -0.55 8.46 8.02 1jc6A1 SER 65 HA -0.00 0.17 0.32 -0.75 4.49 4.23 1jc6A1 SER 65 HB2 0.00 0.05 0.07 -0.04 3.95 4.03 1jc6A1 SER 65 HB3 -0.00 0.04 0.05 -0.04 3.93 3.98