============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 7 rings ring int. center anis. iso. TYR 9 0.840 38.462 -3.032 12.108 -99.200 -91.000 PHE 11 1.000 33.882 -11.088 16.103 -99.200 -91.000 TYR 24 0.840 21.268 -12.628 10.434 -99.200 -91.000 PHE 39 1.000 23.164 -11.210 16.254 -99.200 -91.000 TRP 55 1.040 26.128 -15.208 21.900 -99.200 -91.000 TRP6 55 1.020 24.912 -13.370 21.061 -99.200 -91.000 HIS 62 0.900 13.806 -16.046 17.988 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 3ifdA1 ILE 5 HA 0.00 0.01 0.22 -0.75 4.18 3.65 3ifdA1 ILE 5 HB 0.00 -0.04 0.00 -0.04 1.89 1.81 3ifdA1 ILE 5 HG12 0.00 0.02 0.03 -0.04 1.49 1.50 3ifdA1 ILE 5 HG13 -0.00 -0.02 0.06 -0.04 1.21 1.21 3ifdA1 ILE 5 HG23 0.00 0.01 -0.03 -0.04 0.93 0.86 3ifdA1 ILE 5 HD13 -0.00 0.00 0.01 -0.04 0.88 0.85 3ifdA1 ASN 6 H 0.00 0.15 0.08 -0.55 8.53 8.22 3ifdA1 ASN 6 HA 0.00 0.16 0.69 -0.75 4.76 4.86 3ifdA1 ASN 6 HB2 0.00 -0.01 0.04 -0.04 2.88 2.87 3ifdA1 ASN 6 HB3 0.00 -0.01 0.14 -0.04 2.79 2.88 3ifdA1 ASN 6 HD21 0.00 -0.01 -0.04 -0.04 7.03 6.94 3ifdA1 ASN 6 HD22 0.00 0.00 -0.01 -0.04 7.74 7.69 3ifdA1 ALA 7 H 0.00 0.17 -0.14 -0.55 8.40 7.89 3ifdA1 ALA 7 HA 0.00 0.08 0.66 -0.75 4.34 4.32 3ifdA1 ALA 7 HB3 0.00 0.00 0.06 -0.04 1.41 1.43 3ifdA1 PRO 8 HA 0.01 0.08 0.49 -0.51 4.44 4.51 3ifdA1 PRO 8 HB2 0.01 -0.00 -0.13 -0.04 2.28 2.12 3ifdA1 PRO 8 HB3 0.01 0.03 0.06 -0.04 2.02 2.08 3ifdA1 PRO 8 HG2 0.00 -0.01 0.03 -0.04 2.03 2.02 3ifdA1 PRO 8 HG3 0.01 0.04 0.06 -0.04 2.03 2.09 3ifdA1 PRO 8 HD2 0.00 0.04 0.23 -0.04 3.68 3.91 3ifdA1 PRO 8 HD3 0.00 0.21 0.21 -0.04 3.65 4.03 3ifdA1 VAL 9 H 0.01 0.16 0.10 -0.55 8.24 7.96 3ifdA1 VAL 9 HA 0.01 0.14 0.85 -0.75 4.13 4.37 3ifdA1 VAL 9 HB 0.01 0.08 -0.02 -0.04 2.12 2.15 3ifdA1 VAL 9 HG13 0.03 -0.01 0.04 -0.04 0.97 0.99 3ifdA1 VAL 9 HG23 0.02 -0.01 -0.15 -0.04 0.95 0.77 3ifdA1 THR 10 H 0.01 0.20 0.04 -0.55 8.28 7.98 3ifdA1 THR 10 HA 0.03 0.17 0.88 -0.75 4.39 4.72 3ifdA1 THR 10 HB 0.00 -0.03 0.05 -0.04 4.32 4.30 3ifdA1 THR 10 HG23 0.02 0.00 -0.15 -0.04 1.22 1.04 3ifdA1 CYS 11 H 0.04 0.26 0.14 -0.55 8.50 8.40 3ifdA1 CYS 11 HA -0.10 0.15 0.73 -0.75 4.58 4.61 3ifdA1 CYS 11 HB2 -0.12 0.01 -0.08 -0.04 2.97 2.74 3ifdA1 CYS 11 HB3 -0.47 0.05 0.04 -0.04 2.97 2.54 3ifdA1 CYS 12 H -0.23 0.27 0.13 -0.55 8.50 8.12 3ifdA1 CYS 12 HA -0.05 0.11 0.85 -0.75 4.58 4.74 3ifdA1 CYS 12 HB2 -0.03 0.03 0.06 -0.04 2.97 2.98 3ifdA1 CYS 12 HB3 -0.05 0.09 -0.04 -0.04 2.97 2.94 3ifdA1 TYR 13 H 0.05 0.09 0.17 -0.55 8.29 8.04 3ifdA1 TYR 13 HA -0.14 0.23 0.88 -0.75 4.56 4.78 3ifdA1 TYR 13 HB2 -0.05 -0.01 0.04 -0.04 3.06 3.00 3ifdA1 TYR 13 HB3 -0.06 0.02 0.08 -0.04 2.98 2.97 3ifdA1 TYR 13 HD2 -0.04 0.01 -0.06 -0.04 7.15 7.02 3ifdA1 TYR 13 HE2 -0.02 0.02 -0.06 -0.04 6.85 6.75 3ifdA1 ASN 14 H -0.04 0.08 0.17 -0.55 8.53 8.20 3ifdA1 ASN 14 HA -0.18 0.19 0.49 -0.75 4.76 4.50 3ifdA1 ASN 14 HB2 0.01 0.00 -0.11 -0.04 2.88 2.74 3ifdA1 ASN 14 HB3 0.03 -0.03 -0.08 -0.04 2.79 2.68 3ifdA1 ASN 14 HD21 0.05 0.01 0.02 -0.04 7.03 7.07 3ifdA1 ASN 14 HD22 0.07 -0.03 -0.13 -0.04 7.74 7.60 3ifdA1 PHE 15 H 0.04 0.24 0.09 -0.55 8.34 8.15 3ifdA1 PHE 15 HA 0.05 0.19 0.70 -0.75 4.62 4.81 3ifdA1 PHE 15 HB2 0.05 0.01 0.04 -0.04 3.15 3.21 3ifdA1 PHE 15 HB3 0.07 -0.02 -0.00 -0.04 3.06 3.06 3ifdA1 PHE 15 HD2 0.01 0.01 -0.22 -0.04 7.28 7.04 3ifdA1 PHE 15 HE2 -0.04 -0.01 -0.08 -0.04 7.38 7.20 3ifdA1 PHE 15 HZ -0.06 0.29 -0.07 -0.04 7.32 7.45 3ifdA1 THR 16 H 0.28 0.79 0.35 -0.55 8.28 9.16 3ifdA1 THR 16 HA 0.16 0.02 0.54 -0.75 4.39 4.35 3ifdA1 THR 16 HB 0.21 0.06 0.16 -0.04 4.32 4.71 3ifdA1 THR 16 HG23 0.45 0.01 0.03 -0.04 1.22 1.67 3ifdA1 ASN 17 H 0.10 0.11 0.19 -0.55 8.53 8.39 3ifdA1 ASN 17 HA 0.14 0.20 0.84 -0.75 4.76 5.18 3ifdA1 ASN 17 HB2 0.05 -0.01 0.09 -0.04 2.88 2.96 3ifdA1 ASN 17 HB3 0.05 0.00 0.17 -0.04 2.79 2.97 3ifdA1 ASN 17 HD21 0.06 0.03 0.02 -0.04 7.03 7.09 3ifdA1 ASN 17 HD22 0.05 -0.03 0.03 -0.04 7.74 7.76 3ifdA1 ARG 18 H 0.05 0.08 -0.06 -0.55 8.46 7.98 3ifdA1 ARG 18 HA -0.15 0.19 0.89 -0.75 4.34 4.51 3ifdA1 ARG 18 HB2 -0.04 -0.07 -0.05 -0.04 1.90 1.70 3ifdA1 ARG 18 HB3 -0.12 0.02 -0.16 -0.04 1.80 1.50 3ifdA1 ARG 18 HG2 -0.15 0.07 0.01 -0.04 1.67 1.56 3ifdA1 ARG 18 HG3 -0.11 0.04 0.08 -0.04 1.67 1.64 3ifdA1 ARG 18 HD2 -0.05 -0.00 -0.04 -0.04 3.22 3.08 3ifdA1 ARG 18 HD3 -0.06 0.02 -0.01 -0.04 3.22 3.13 3ifdA1 LYS 19 H -0.46 0.17 0.08 -0.55 8.42 7.66 3ifdA1 LYS 19 HA -2.46 0.07 0.59 -0.75 4.32 1.76 3ifdA1 LYS 19 HB2 -0.75 0.00 0.06 -0.04 1.87 1.15 3ifdA1 LYS 19 HB3 -0.51 0.00 0.04 -0.04 1.79 1.28 3ifdA1 LYS 19 HG2 -0.73 0.13 -0.20 -0.04 1.46 0.62 3ifdA1 LYS 19 HG3 -1.09 -0.07 -0.04 -0.04 1.46 0.22 3ifdA1 LYS 19 HD2 -0.23 -0.01 -0.03 -0.04 1.69 1.38 3ifdA1 LYS 19 HD3 -0.24 -0.01 -0.10 -0.04 1.68 1.28 3ifdA1 LYS 19 HE2 -0.04 0.05 -0.07 -0.04 2.99 2.89 3ifdA1 LYS 19 HE3 0.10 -0.06 -0.02 -0.04 2.99 2.97 3ifdA1 ILE 20 H -1.17 0.17 0.06 -0.55 8.25 6.76 3ifdA1 ILE 20 HA -0.22 0.09 0.67 -0.75 4.18 3.97 3ifdA1 ILE 20 HB -0.10 0.01 -0.02 -0.04 1.89 1.74 3ifdA1 ILE 20 HG12 -0.00 0.01 -0.11 -0.04 1.49 1.35 3ifdA1 ILE 20 HG13 -0.02 0.01 -0.04 -0.04 1.21 1.12 3ifdA1 ILE 20 HG23 -0.05 0.04 -0.14 -0.04 0.93 0.74 3ifdA1 ILE 20 HD13 0.23 0.00 -0.09 -0.04 0.88 0.99 3ifdA1 SER 21 H -0.15 0.16 0.10 -0.55 8.46 8.02 3ifdA1 SER 21 HA -0.14 0.07 0.43 -0.75 4.49 4.09 3ifdA1 SER 21 HB2 -0.08 -0.05 0.11 -0.04 3.95 3.89 3ifdA1 SER 21 HB3 -0.08 -0.02 0.08 -0.04 3.93 3.87 3ifdA1 VAL 22 H -0.14 0.17 0.18 -0.55 8.24 7.90 3ifdA1 VAL 22 HA -0.15 0.13 0.42 -0.75 4.13 3.78 3ifdA1 VAL 22 HB -0.64 0.09 0.07 -0.04 2.12 1.60 3ifdA1 VAL 22 HG13 -0.28 0.01 0.06 -0.04 0.97 0.72 3ifdA1 VAL 22 HG23 -0.23 -0.00 0.01 -0.04 0.95 0.69 3ifdA1 GLN 23 H -0.08 -0.07 -0.51 -0.55 8.47 7.27 3ifdA1 GLN 23 HA -0.01 0.18 0.47 -0.75 4.36 4.24 3ifdA1 GLN 23 HB2 -0.04 -0.06 -0.02 -0.04 2.15 1.99 3ifdA1 GLN 23 HB3 -0.01 0.06 0.02 -0.04 2.02 2.05 3ifdA1 GLN 23 HG2 -0.02 0.05 0.00 -0.04 2.40 2.39 3ifdA1 GLN 23 HG3 -0.03 0.04 -0.03 -0.04 2.39 2.33 3ifdA1 GLN 23 HE21 -0.05 -0.01 0.02 -0.04 6.97 6.88 3ifdA1 GLN 23 HE22 -0.04 0.05 -0.00 -0.04 7.69 7.66 3ifdA1 ARG 24 H -0.05 0.39 -0.24 -0.55 8.46 8.02 3ifdA1 ARG 24 HA -0.00 0.14 0.60 -0.75 4.34 4.32 3ifdA1 ARG 24 HB2 -0.04 0.09 0.01 -0.04 1.90 1.92 3ifdA1 ARG 24 HB3 -0.01 -0.09 0.12 -0.04 1.80 1.78 3ifdA1 ARG 24 HG2 -0.02 0.06 -0.07 -0.04 1.67 1.60 3ifdA1 ARG 24 HG3 -0.05 -0.09 0.01 -0.04 1.67 1.51 3ifdA1 ARG 24 HD2 -0.04 -0.03 0.02 -0.04 3.22 3.13 3ifdA1 ARG 24 HD3 -0.02 0.02 0.00 -0.04 3.22 3.18 3ifdA1 LEU 25 H -0.01 0.26 -0.45 -0.55 8.37 7.63 3ifdA1 LEU 25 HA 0.05 0.05 0.73 -0.75 4.35 4.42 3ifdA1 LEU 25 HB2 0.01 0.10 0.03 -0.04 1.64 1.73 3ifdA1 LEU 25 HB3 0.08 0.07 -0.10 -0.04 1.64 1.65 3ifdA1 LEU 25 HG -0.11 0.05 -0.23 -0.04 1.64 1.31 3ifdA1 LEU 25 HD13 -0.31 -0.01 -0.11 -0.04 0.93 0.46 3ifdA1 LEU 25 HD23 -0.10 -0.02 -0.18 -0.04 0.89 0.55 3ifdA1 ALA 26 H 0.10 0.64 0.36 -0.55 8.40 8.96 3ifdA1 ALA 26 HA 0.07 0.19 0.83 -0.75 4.34 4.67 3ifdA1 ALA 26 HB3 0.06 -0.03 -0.09 -0.04 1.41 1.30 3ifdA1 SER 27 H 0.13 0.25 0.29 -0.55 8.46 8.59 3ifdA1 SER 27 HA 0.12 0.22 0.62 -0.75 4.49 4.70 3ifdA1 SER 27 HB2 -0.05 0.02 0.18 -0.04 3.95 4.06 3ifdA1 SER 27 HB3 0.02 0.11 -0.09 -0.04 3.93 3.92 3ifdA1 TYR 28 H -0.19 0.37 0.24 -0.55 8.29 8.16 3ifdA1 TYR 28 HA 0.01 0.23 0.56 -0.75 4.56 4.60 3ifdA1 TYR 28 HB2 -0.39 -0.01 -0.02 -0.04 3.06 2.59 3ifdA1 TYR 28 HB3 0.14 0.01 -0.06 -0.04 2.98 3.03 3ifdA1 TYR 28 HD2 -0.01 -0.02 -0.30 -0.04 7.15 6.79 3ifdA1 TYR 28 HE2 -0.01 0.05 -0.09 -0.04 6.85 6.76 3ifdA1 ARG 29 H 0.02 0.48 0.29 -0.55 8.46 8.71 3ifdA1 ARG 29 HA -0.12 0.13 0.25 -0.75 4.34 3.85 3ifdA1 ARG 29 HB2 -0.04 0.00 0.15 -0.04 1.90 1.96 3ifdA1 ARG 29 HB3 -0.09 0.00 0.16 -0.04 1.80 1.83 3ifdA1 ARG 29 HG2 -0.02 0.00 -0.02 -0.04 1.67 1.59 3ifdA1 ARG 29 HG3 -0.02 0.00 -0.19 -0.04 1.67 1.42 3ifdA1 ARG 29 HD2 -0.02 0.03 -0.03 -0.04 3.22 3.15 3ifdA1 ARG 29 HD3 -0.03 0.00 -0.06 -0.04 3.22 3.09 3ifdA1 ARG 30 H 0.02 0.17 0.15 -0.55 8.46 8.25 3ifdA1 ARG 30 HA -0.03 0.25 1.08 -0.75 4.34 4.88 3ifdA1 ARG 30 HB2 0.01 -0.04 0.08 -0.04 1.90 1.90 3ifdA1 ARG 30 HB3 -0.02 0.08 -0.04 -0.04 1.80 1.78 3ifdA1 ARG 30 HG2 -0.03 0.02 -0.02 -0.04 1.67 1.60 3ifdA1 ARG 30 HG3 0.12 -0.04 -0.03 -0.04 1.67 1.68 3ifdA1 ARG 30 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 3ifdA1 ARG 30 HD3 -0.03 0.03 -0.04 -0.04 3.22 3.13 3ifdA1 ILE 31 H -0.03 0.64 0.29 -0.55 8.25 8.60 3ifdA1 ILE 31 HA -0.02 0.11 0.91 -0.75 4.18 4.43 3ifdA1 ILE 31 HB -0.01 -0.09 0.21 -0.04 1.89 1.96 3ifdA1 ILE 31 HG12 -0.02 -0.04 -0.23 -0.04 1.49 1.17 3ifdA1 ILE 31 HG13 -0.02 -0.04 -0.17 -0.04 1.21 0.94 3ifdA1 ILE 31 HG23 -0.04 0.00 0.01 -0.04 0.93 0.87 3ifdA1 ILE 31 HD13 -0.01 0.08 -0.09 -0.04 0.88 0.81 3ifdA1 THR 32 H -0.02 0.10 0.17 -0.55 8.28 7.98 3ifdA1 THR 32 HA -0.02 0.20 0.90 -0.75 4.39 4.71 3ifdA1 THR 32 HB -0.01 0.01 0.08 -0.04 4.32 4.37 3ifdA1 THR 32 HG23 -0.02 -0.00 -0.17 -0.04 1.22 0.99 3ifdA1 SER 33 H -0.02 -0.03 0.13 -0.55 8.46 8.00 3ifdA1 SER 33 HA -0.01 0.06 0.37 -0.75 4.49 4.15 3ifdA1 SER 33 HB2 -0.01 0.07 0.16 -0.04 3.95 4.12 3ifdA1 SER 33 HB3 -0.02 0.05 0.12 -0.04 3.93 4.05 3ifdA1 SER 34 H -0.01 0.13 0.18 -0.55 8.46 8.22 3ifdA1 SER 34 HA -0.01 0.23 0.56 -0.75 4.49 4.51 3ifdA1 SER 34 HB2 -0.00 0.04 0.12 -0.04 3.95 4.06 3ifdA1 SER 34 HB3 -0.00 0.02 0.12 -0.04 3.93 4.02 3ifdA1 LYS 35 H -0.01 -0.06 -0.32 -0.55 8.42 7.49 3ifdA1 LYS 35 HA 0.01 0.12 0.52 -0.75 4.32 4.22 3ifdA1 LYS 35 HB2 0.00 -0.03 -0.08 -0.04 1.87 1.72 3ifdA1 LYS 35 HB3 0.02 0.03 0.02 -0.04 1.79 1.81 3ifdA1 LYS 35 HG2 0.01 0.05 -0.02 -0.04 1.46 1.46 3ifdA1 LYS 35 HG3 0.00 -0.13 -0.00 -0.04 1.46 1.28 3ifdA1 LYS 35 HD2 0.00 -0.04 -0.02 -0.04 1.69 1.60 3ifdA1 LYS 35 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 3ifdA1 LYS 35 HE2 0.00 -0.07 0.00 -0.04 2.99 2.88 3ifdA1 LYS 35 HE3 0.00 0.07 -0.02 -0.04 2.99 3.00 3ifdA1 CYS 36 H -0.02 0.20 -0.46 -0.55 8.50 7.67 3ifdA1 CYS 36 HA -0.07 0.13 0.61 -0.75 4.58 4.50 3ifdA1 CYS 36 HB2 -0.07 0.17 -0.05 -0.04 2.97 2.98 3ifdA1 CYS 36 HB3 -0.18 -0.03 0.10 -0.04 2.97 2.81 3ifdA1 PRO 37 HA -0.02 0.10 0.44 -0.51 4.44 4.45 3ifdA1 PRO 37 HB2 -0.06 0.01 -0.02 -0.04 2.28 2.17 3ifdA1 PRO 37 HB3 0.02 0.00 0.10 -0.04 2.02 2.11 3ifdA1 PRO 37 HG2 -0.32 0.09 0.12 -0.04 2.03 1.89 3ifdA1 PRO 37 HG3 -0.26 0.01 0.08 -0.04 2.03 1.81 3ifdA1 PRO 37 HD2 -0.43 0.02 0.20 -0.04 3.68 3.43 3ifdA1 PRO 37 HD3 -0.08 0.14 0.14 -0.04 3.65 3.81 3ifdA1 LYS 38 H -0.12 0.18 -0.13 -0.55 8.42 7.80 3ifdA1 LYS 38 HA -0.01 0.13 0.28 -0.75 4.32 3.96 3ifdA1 LYS 38 HB2 0.06 -0.06 0.15 -0.04 1.87 1.97 3ifdA1 LYS 38 HB3 0.00 0.16 0.06 -0.04 1.79 1.97 3ifdA1 LYS 38 HG2 -0.12 -0.05 -0.20 -0.04 1.46 1.04 3ifdA1 LYS 38 HG3 0.11 0.07 -0.19 -0.04 1.46 1.40 3ifdA1 LYS 38 HD2 -0.03 0.04 -0.13 -0.04 1.69 1.54 3ifdA1 LYS 38 HD3 -0.12 -0.04 -0.12 -0.04 1.68 1.35 3ifdA1 LYS 38 HE2 0.30 -0.04 -0.03 -0.04 2.99 3.18 3ifdA1 LYS 38 HE3 0.09 0.03 0.01 -0.04 2.99 3.07 3ifdA1 GLU 39 H 0.02 0.09 0.11 -0.55 8.60 8.28 3ifdA1 GLU 39 HA -0.00 0.24 0.68 -0.75 4.29 4.46 3ifdA1 GLU 39 HB2 -0.00 -0.08 0.15 -0.04 2.09 2.12 3ifdA1 GLU 39 HB3 -0.02 0.02 0.09 -0.04 1.99 2.04 3ifdA1 GLU 39 HG2 -0.01 0.06 0.15 -0.04 2.34 2.50 3ifdA1 GLU 39 HG3 -0.01 -0.02 0.05 -0.04 2.34 2.32 3ifdA1 ALA 40 H -0.01 0.49 0.43 -0.55 8.40 8.77 3ifdA1 ALA 40 HA -0.01 0.17 0.93 -0.75 4.34 4.67 3ifdA1 ALA 40 HB3 0.19 0.01 -0.04 -0.04 1.41 1.52 3ifdA1 VAL 41 H -0.18 0.54 0.39 -0.55 8.24 8.44 3ifdA1 VAL 41 HA -0.19 0.24 0.94 -0.75 4.13 4.37 3ifdA1 VAL 41 HB -0.52 -0.04 0.05 -0.04 2.12 1.58 3ifdA1 VAL 41 HG13 -1.03 -0.00 -0.18 -0.04 0.97 -0.29 3ifdA1 VAL 41 HG23 -0.35 -0.00 -0.16 -0.04 0.95 0.40 3ifdA1 ILE 42 H -0.11 0.77 0.27 -0.55 8.25 8.63 3ifdA1 ILE 42 HA -0.02 0.27 0.90 -0.75 4.18 4.58 3ifdA1 ILE 42 HB -0.00 -0.03 0.09 -0.04 1.89 1.90 3ifdA1 ILE 42 HG12 0.03 -0.01 -0.17 -0.04 1.49 1.30 3ifdA1 ILE 42 HG13 -0.01 -0.10 -0.43 -0.04 1.21 0.63 3ifdA1 ILE 42 HG23 0.05 0.01 -0.23 -0.04 0.93 0.72 3ifdA1 ILE 42 HD13 0.01 0.01 -0.21 -0.04 0.88 0.65 3ifdA1 PHE 43 H 0.09 0.49 0.19 -0.55 8.34 8.55 3ifdA1 PHE 43 HA 0.14 0.18 0.91 -0.75 4.62 5.09 3ifdA1 PHE 43 HB2 0.12 -0.05 0.09 -0.04 3.15 3.27 3ifdA1 PHE 43 HB3 0.12 0.06 -0.01 -0.04 3.06 3.19 3ifdA1 PHE 43 HD2 0.12 0.10 -0.05 -0.04 7.28 7.41 3ifdA1 PHE 43 HE2 -0.41 -0.03 -0.15 -0.04 7.38 6.74 3ifdA1 PHE 43 HZ -0.42 0.12 0.03 -0.04 7.32 7.01 3ifdA1 LYS 44 H 0.26 0.75 0.30 -0.55 8.42 9.18 3ifdA1 LYS 44 HA 0.12 0.38 0.93 -0.75 4.32 5.00 3ifdA1 LYS 44 HB2 0.08 -0.00 -0.14 -0.04 1.87 1.78 3ifdA1 LYS 44 HB3 0.09 -0.13 0.07 -0.04 1.79 1.78 3ifdA1 LYS 44 HG2 0.06 0.03 -0.08 -0.04 1.46 1.43 3ifdA1 LYS 44 HG3 0.06 0.05 -0.24 -0.04 1.46 1.29 3ifdA1 LYS 44 HD2 0.04 -0.01 -0.11 -0.04 1.69 1.56 3ifdA1 LYS 44 HD3 0.04 -0.02 -0.08 -0.04 1.68 1.58 3ifdA1 LYS 44 HE2 0.03 -0.03 -0.01 -0.04 2.99 2.94 3ifdA1 LYS 44 HE3 0.03 0.10 -0.05 -0.04 2.99 3.03 3ifdA1 THR 45 H 0.09 0.52 0.25 -0.55 8.28 8.59 3ifdA1 THR 45 HA 0.07 0.25 0.72 -0.75 4.39 4.68 3ifdA1 THR 45 HB 0.04 0.10 0.21 -0.04 4.32 4.63 3ifdA1 THR 45 HG23 0.07 0.05 -0.09 -0.04 1.22 1.21 3ifdA1 ILE 46 H 0.03 0.74 0.26 -0.55 8.25 8.73 3ifdA1 ILE 46 HA 0.03 0.13 0.52 -0.75 4.18 4.11 3ifdA1 ILE 46 HB 0.02 -0.00 0.15 -0.04 1.89 2.02 3ifdA1 ILE 46 HG12 0.01 0.00 0.13 -0.04 1.49 1.60 3ifdA1 ILE 46 HG13 0.01 -0.06 -0.13 -0.04 1.21 0.99 3ifdA1 ILE 46 HG23 0.03 0.03 -0.26 -0.04 0.93 0.68 3ifdA1 ILE 46 HD13 0.01 0.05 0.02 -0.04 0.88 0.91 3ifdA1 VAL 47 H 0.03 -0.08 -0.63 -0.55 8.24 7.02 3ifdA1 VAL 47 HA 0.02 0.23 0.67 -0.75 4.13 4.30 3ifdA1 VAL 47 HB 0.02 -0.09 0.01 -0.04 2.12 2.02 3ifdA1 VAL 47 HG13 0.02 0.01 0.08 -0.04 0.97 1.04 3ifdA1 VAL 47 HG23 0.01 0.01 -0.12 -0.04 0.95 0.81 3ifdA1 ALA 48 H 0.04 0.53 -0.16 -0.55 8.40 8.26 3ifdA1 ALA 48 HA 0.04 0.10 0.29 -0.75 4.34 4.01 3ifdA1 ALA 48 HB3 0.03 0.05 -0.04 -0.04 1.41 1.40 3ifdA1 LYS 49 H 0.05 -0.11 -0.33 -0.55 8.42 7.47 3ifdA1 LYS 49 HA 0.05 0.18 0.72 -0.75 4.32 4.51 3ifdA1 LYS 49 HB2 0.04 0.07 -0.02 -0.04 1.87 1.91 3ifdA1 LYS 49 HB3 0.05 -0.11 0.00 -0.04 1.79 1.69 3ifdA1 LYS 49 HG2 0.06 0.07 -0.15 -0.04 1.46 1.39 3ifdA1 LYS 49 HG3 0.04 0.04 0.02 -0.04 1.46 1.53 3ifdA1 LYS 49 HD2 0.03 0.00 -0.05 -0.04 1.69 1.64 3ifdA1 LYS 49 HD3 0.05 -0.05 -0.12 -0.04 1.68 1.51 3ifdA1 LYS 49 HE2 0.05 0.02 -0.07 -0.04 2.99 2.95 3ifdA1 LYS 49 HE3 0.04 0.03 -0.02 -0.04 2.99 3.00 3ifdA1 GLU 50 H 0.06 0.19 0.16 -0.55 8.60 8.47 3ifdA1 GLU 50 HA 0.10 0.39 1.02 -0.75 4.29 5.05 3ifdA1 GLU 50 HB2 0.06 -0.03 0.12 -0.04 2.09 2.20 3ifdA1 GLU 50 HB3 0.06 -0.01 -0.06 -0.04 1.99 1.94 3ifdA1 GLU 50 HG2 0.06 0.04 -0.24 -0.04 2.34 2.16 3ifdA1 GLU 50 HG3 0.05 0.06 -0.12 -0.04 2.34 2.29 3ifdA1 ILE 51 H 0.15 0.64 0.25 -0.55 8.25 8.74 3ifdA1 ILE 51 HA 0.13 0.13 0.95 -0.75 4.18 4.63 3ifdA1 ILE 51 HB 0.25 -0.03 0.05 -0.04 1.89 2.12 3ifdA1 ILE 51 HG12 0.11 0.03 -0.14 -0.04 1.49 1.45 3ifdA1 ILE 51 HG13 0.11 -0.08 -0.69 -0.04 1.21 0.51 3ifdA1 ILE 51 HG23 0.20 0.01 -0.08 -0.04 0.93 1.02 3ifdA1 ILE 51 HD13 0.10 -0.01 -0.14 -0.04 0.88 0.80 3ifdA1 CYS 52 H 0.13 0.15 0.20 -0.55 8.50 8.43 3ifdA1 CYS 52 HA 0.11 0.31 0.91 -0.75 4.58 5.16 3ifdA1 CYS 52 HB2 0.16 0.01 0.30 -0.04 2.97 3.39 3ifdA1 CYS 52 HB3 0.28 0.05 0.14 -0.04 2.97 3.40 3ifdA1 ALA 53 H 0.01 0.72 0.48 -0.55 8.40 9.06 3ifdA1 ALA 53 HA 0.06 0.05 0.95 -0.75 4.34 4.64 3ifdA1 ALA 53 HB3 -0.03 0.01 -0.05 -0.04 1.41 1.30 3ifdA1 ASP 54 H -0.41 0.17 0.15 -0.55 8.40 7.77 3ifdA1 ASP 54 HA -1.67 0.22 0.52 -0.75 4.63 2.94 3ifdA1 ASP 54 HB2 -0.44 0.08 0.13 -0.04 2.71 2.43 3ifdA1 ASP 54 HB3 -0.30 -0.07 0.20 -0.04 2.70 2.49 3ifdA1 PRO 55 HA -0.32 0.06 0.29 -0.51 4.44 3.96 3ifdA1 PRO 55 HB2 -0.15 0.05 -0.11 -0.04 2.28 2.03 3ifdA1 PRO 55 HB3 -0.19 0.04 -0.03 -0.04 2.02 1.80 3ifdA1 PRO 55 HG2 -0.11 0.11 -0.19 -0.04 2.03 1.80 3ifdA1 PRO 55 HG3 -0.18 -0.06 -0.22 -0.04 2.03 1.53 3ifdA1 PRO 55 HD2 -0.35 0.10 0.23 -0.04 3.68 3.62 3ifdA1 PRO 55 HD3 -0.57 0.21 0.44 -0.04 3.65 3.68 3ifdA1 LYS 56 H -0.22 0.05 -0.39 -0.55 8.42 7.31 3ifdA1 LYS 56 HA -0.11 0.16 0.47 -0.75 4.32 4.09 3ifdA1 LYS 56 HB2 -0.08 -0.03 -0.03 -0.04 1.87 1.69 3ifdA1 LYS 56 HB3 -0.05 0.02 0.06 -0.04 1.79 1.78 3ifdA1 LYS 56 HG2 -0.06 0.04 -0.05 -0.04 1.46 1.36 3ifdA1 LYS 56 HG3 -0.08 -0.02 -0.01 -0.04 1.46 1.30 3ifdA1 LYS 56 HD2 -0.00 -0.00 -0.01 -0.04 1.69 1.64 3ifdA1 LYS 56 HD3 -0.02 0.00 -0.00 -0.04 1.68 1.62 3ifdA1 LYS 56 HE2 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ifdA1 LYS 56 HE3 -0.01 0.01 -0.01 -0.04 2.99 2.94 3ifdA1 GLN 57 H -0.25 0.36 -0.27 -0.55 8.47 7.77 3ifdA1 GLN 57 HA -0.07 0.13 0.67 -0.75 4.36 4.33 3ifdA1 GLN 57 HB2 -0.37 0.16 0.15 -0.04 2.15 2.05 3ifdA1 GLN 57 HB3 -0.14 -0.17 0.01 -0.04 2.02 1.68 3ifdA1 GLN 57 HG2 0.03 0.04 0.02 -0.04 2.40 2.45 3ifdA1 GLN 57 HG3 -0.07 -0.02 -0.00 -0.04 2.39 2.26 3ifdA1 GLN 57 HE21 0.31 0.07 -0.03 -0.04 6.97 7.28 3ifdA1 GLN 57 HE22 0.19 -0.00 -0.00 -0.04 7.69 7.83 3ifdA1 LYS 58 H -0.01 0.19 0.18 -0.55 8.42 8.23 3ifdA1 LYS 58 HA -0.05 0.14 0.36 -0.75 4.32 4.03 3ifdA1 LYS 58 HB2 0.01 0.09 0.13 -0.04 1.87 2.05 3ifdA1 LYS 58 HB3 0.06 -0.03 0.12 -0.04 1.79 1.89 3ifdA1 LYS 58 HG2 0.05 -0.02 -0.21 -0.04 1.46 1.24 3ifdA1 LYS 58 HG3 0.01 -0.00 0.04 -0.04 1.46 1.47 3ifdA1 LYS 58 HD2 0.01 0.04 0.01 -0.04 1.69 1.71 3ifdA1 LYS 58 HD3 0.03 0.00 -0.00 -0.04 1.68 1.67 3ifdA1 LYS 58 HE2 0.02 0.01 -0.02 -0.04 2.99 2.96 3ifdA1 LYS 58 HE3 0.02 0.03 -0.01 -0.04 2.99 2.98 3ifdA1 TRP 59 H 0.18 0.10 -0.13 -0.55 7.97 7.57 3ifdA1 TRP 59 HA -0.03 0.11 0.44 -0.75 4.62 4.39 3ifdA1 TRP 59 HB2 -0.05 0.05 0.03 -0.04 3.23 3.22 3ifdA1 TRP 59 HB3 -0.03 0.01 0.06 -0.04 3.23 3.23 3ifdA1 TRP 59 HD1 -0.02 0.00 -0.05 -0.04 7.22 7.11 3ifdA1 TRP 59 HE1 -0.00 0.09 -0.15 -0.04 10.20 10.09 3ifdA1 TRP 59 HE3 -0.13 0.01 -0.24 -0.04 7.59 7.18 3ifdA1 TRP 59 HZ2 0.05 0.08 -0.04 -0.04 7.44 7.49 3ifdA1 TRP 59 HZ3 -0.49 0.12 -0.03 -0.04 7.13 6.68 3ifdA1 TRP 59 HH2 -0.06 0.05 -0.01 -0.04 7.19 7.13 3ifdA1 VAL 60 H -0.96 0.09 -0.31 -0.55 8.24 6.51 3ifdA1 VAL 60 HA -0.84 0.04 0.42 -0.75 4.13 3.00 3ifdA1 VAL 60 HB -0.55 0.26 0.07 -0.04 2.12 1.86 3ifdA1 VAL 60 HG13 -0.42 -0.01 -0.33 -0.04 0.97 0.18 3ifdA1 VAL 60 HG23 -1.39 -0.03 -0.03 -0.04 0.95 -0.54 3ifdA1 GLN 61 H -0.24 0.55 -0.09 -0.55 8.47 8.14 3ifdA1 GLN 61 HA -0.16 0.03 0.42 -0.75 4.36 3.90 3ifdA1 GLN 61 HB2 -0.08 0.03 0.07 -0.04 2.15 2.12 3ifdA1 GLN 61 HB3 -0.08 -0.03 0.01 -0.04 2.02 1.88 3ifdA1 GLN 61 HG2 -0.15 -0.00 0.03 -0.04 2.40 2.23 3ifdA1 GLN 61 HG3 -0.18 0.18 -0.02 -0.04 2.39 2.32 3ifdA1 GLN 61 HE21 -0.07 -0.07 -0.05 -0.04 6.97 6.73 3ifdA1 GLN 61 HE22 -0.12 0.44 0.12 -0.04 7.69 8.09 3ifdA1 ASP 62 H -0.03 0.57 -0.20 -0.55 8.40 8.19 3ifdA1 ASP 62 HA 0.02 0.03 0.44 -0.75 4.63 4.37 3ifdA1 ASP 62 HB2 0.08 0.06 0.16 -0.04 2.71 2.97 3ifdA1 ASP 62 HB3 0.06 -0.05 -0.02 -0.04 2.70 2.66 3ifdA1 SER 63 H 0.01 0.46 -0.24 -0.55 8.46 8.14 3ifdA1 SER 63 HA 0.05 0.01 0.49 -0.75 4.49 4.29 3ifdA1 SER 63 HB2 -0.09 0.08 0.11 -0.04 3.95 4.02 3ifdA1 SER 63 HB3 -0.19 -0.03 0.01 -0.04 3.93 3.68 3ifdA1 MET 64 H -0.02 0.52 -0.12 -0.55 8.47 8.30 3ifdA1 MET 64 HA -0.11 0.04 0.45 -0.75 4.52 4.15 3ifdA1 MET 64 HB2 -0.22 0.13 0.11 -0.04 2.15 2.13 3ifdA1 MET 64 HB3 -0.47 -0.02 -0.05 -0.04 2.03 1.45 3ifdA1 MET 64 HG2 -1.31 -0.05 -0.06 -0.04 2.63 1.16 3ifdA1 MET 64 HG3 -0.32 0.21 -0.01 -0.04 2.56 2.39 3ifdA1 MET 64 HE3 -0.28 0.02 -0.22 -0.04 2.10 1.57 3ifdA1 ASP 65 H -0.00 0.52 -0.16 -0.55 8.40 8.21 3ifdA1 ASP 65 HA 0.04 0.04 0.47 -0.75 4.63 4.43 3ifdA1 ASP 65 HB2 0.04 0.10 0.18 -0.04 2.71 2.98 3ifdA1 ASP 65 HB3 0.04 -0.04 -0.04 -0.04 2.70 2.62 3ifdA1 HIS 66 H 0.16 0.45 -0.23 -0.55 8.41 8.25 3ifdA1 HIS 66 HA 0.03 -0.03 0.48 -0.75 4.63 4.37 3ifdA1 HIS 66 HB2 0.03 0.06 0.16 -0.04 3.26 3.47 3ifdA1 HIS 66 HB3 0.04 0.16 0.17 -0.04 3.20 3.52 3ifdA1 HIS 66 HD2 0.04 0.12 -0.24 -0.04 6.97 6.84 3ifdA1 HIS 66 HE1 0.01 -0.01 -0.00 -0.04 7.75 7.70 3ifdA1 LEU 67 H 0.22 0.52 -0.15 -0.55 8.37 8.40 3ifdA1 LEU 67 HA 0.14 0.02 0.39 -0.75 4.35 4.16 3ifdA1 LEU 67 HB2 0.39 0.01 0.08 -0.04 1.64 2.07 3ifdA1 LEU 67 HB3 0.26 0.00 -0.05 -0.04 1.64 1.82 3ifdA1 LEU 67 HG 0.24 0.10 -0.02 -0.04 1.64 1.92 3ifdA1 LEU 67 HD13 0.42 -0.07 -0.31 -0.04 0.93 0.93 3ifdA1 LEU 67 HD23 0.19 0.03 -0.20 -0.04 0.89 0.87 3ifdA1 ASP 68 H 0.15 0.48 -0.25 -0.55 8.40 8.23 3ifdA1 ASP 68 HA 0.08 0.01 0.50 -0.75 4.63 4.47 3ifdA1 ASP 68 HB2 0.07 0.09 0.15 -0.04 2.71 2.97 3ifdA1 ASP 68 HB3 0.05 -0.07 0.01 -0.04 2.70 2.64 3ifdA1 LYS 69 H -0.00 0.23 -0.42 -0.55 8.42 7.67 3ifdA1 LYS 69 HA -0.02 0.09 0.74 -0.75 4.32 4.37 3ifdA1 LYS 69 HB2 -0.11 -0.12 0.25 -0.04 1.87 1.85 3ifdA1 LYS 69 HB3 -0.06 -0.06 0.06 -0.04 1.79 1.70 3ifdA1 LYS 69 HG2 -0.01 -0.04 -0.02 -0.04 1.46 1.34 3ifdA1 LYS 69 HG3 -0.00 0.04 -0.07 -0.04 1.46 1.39 3ifdA1 LYS 69 HD2 -0.02 0.00 -0.01 -0.04 1.69 1.61 3ifdA1 LYS 69 HD3 -0.02 -0.07 -0.00 -0.04 1.68 1.55 3ifdA1 LYS 69 HE2 0.00 -0.04 -0.02 -0.04 2.99 2.89 3ifdA1 LYS 69 HE3 0.01 0.07 -0.01 -0.04 2.99 3.02 3ifdA1 GLN 70 H -0.25 0.06 0.14 -0.55 8.47 7.87 3ifdA1 GLN 70 HA -0.10 0.03 0.36 -0.75 4.36 3.90