============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 7 0.840 37.991 -6.095 1.168 -99.200 -91.000 PHE 13 1.000 53.885 -8.067 9.553 -99.200 -91.000 PHE 14 1.000 54.098 0.169 5.660 -99.200 -91.000 HIS 17 0.900 65.234 -0.723 12.192 -99.200 -91.000 HIS 25 0.900 62.878 0.786 -9.532 -99.200 -91.000 TRP 57 1.040 65.088 6.245 2.668 -99.200 -91.000 TRP6 57 1.020 64.128 5.359 0.663 -99.200 -91.000 TYR 61 0.840 59.662 8.321 -3.669 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sdfA1 LYS 1 HA 0.03 -0.03 0.17 -0.75 4.32 3.73 1sdfA1 LYS 1 HB2 0.04 -0.05 0.04 -0.04 1.87 1.86 1sdfA1 LYS 1 HB3 0.02 0.01 -0.05 -0.04 1.79 1.73 1sdfA1 LYS 1 HG2 0.02 0.01 0.00 -0.04 1.46 1.45 1sdfA1 LYS 1 HG3 0.02 -0.01 0.02 -0.04 1.46 1.44 1sdfA1 LYS 1 HD2 0.02 -0.01 -0.01 -0.04 1.69 1.65 1sdfA1 LYS 1 HD3 0.02 -0.01 -0.01 -0.04 1.68 1.64 1sdfA1 LYS 1 HE2 0.01 0.02 -0.09 -0.04 2.99 2.89 1sdfA1 LYS 1 HE3 0.01 -0.01 -0.02 -0.04 2.99 2.93 1sdfA1 PRO 2 HA 0.01 0.13 0.53 -0.51 4.44 4.60 1sdfA1 PRO 2 HB2 -0.01 -0.12 0.16 -0.04 2.28 2.26 1sdfA1 PRO 2 HB3 -0.00 0.09 0.12 -0.04 2.02 2.19 1sdfA1 PRO 2 HG2 -0.02 -0.38 0.04 -0.04 2.03 1.63 1sdfA1 PRO 2 HG3 -0.01 0.22 0.07 -0.04 2.03 2.26 1sdfA1 PRO 2 HD2 0.06 0.17 0.05 -0.04 3.68 3.91 1sdfA1 PRO 2 HD3 0.03 0.10 0.12 -0.04 3.65 3.86 1sdfA1 VAL 3 H 0.00 -0.08 0.08 -0.55 8.24 7.69 1sdfA1 VAL 3 HA 0.03 0.14 0.36 -0.75 4.13 3.90 1sdfA1 VAL 3 HB 0.01 0.31 0.02 -0.04 2.12 2.41 1sdfA1 VAL 3 HG13 -0.01 -0.02 -0.15 -0.04 0.97 0.75 1sdfA1 VAL 3 HG23 0.01 -0.01 -0.05 -0.04 0.95 0.87 1sdfA1 SER 4 H -0.03 0.03 0.13 -0.55 8.46 8.04 1sdfA1 SER 4 HA -0.06 0.08 0.38 -0.75 4.49 4.14 1sdfA1 SER 4 HB2 0.01 0.24 0.01 -0.04 3.95 4.17 1sdfA1 SER 4 HB3 -0.02 -0.01 -0.06 -0.04 3.93 3.79 1sdfA1 LEU 5 H -0.12 0.01 0.06 -0.55 8.37 7.77 1sdfA1 LEU 5 HA -0.18 0.18 0.67 -0.75 4.35 4.27 1sdfA1 LEU 5 HB2 -0.05 -0.09 0.09 -0.04 1.64 1.55 1sdfA1 LEU 5 HB3 -0.06 0.09 0.06 -0.04 1.64 1.68 1sdfA1 LEU 5 HG -0.06 0.02 -0.53 -0.04 1.64 1.03 1sdfA1 LEU 5 HD13 -0.02 -0.00 -0.05 -0.04 0.93 0.81 1sdfA1 LEU 5 HD23 -0.08 0.04 0.08 -0.04 0.89 0.89 1sdfA1 SER 6 H -0.35 0.05 -0.11 -0.55 8.46 7.51 1sdfA1 SER 6 HA -0.07 0.15 0.43 -0.75 4.49 4.25 1sdfA1 SER 6 HB2 -0.08 -0.16 -0.18 -0.04 3.95 3.49 1sdfA1 SER 6 HB3 0.03 0.06 0.02 -0.04 3.93 4.00 1sdfA1 TYR 7 H -0.37 0.09 0.09 -0.55 8.29 7.55 1sdfA1 TYR 7 HA 0.00 0.16 0.55 -0.75 4.56 4.52 1sdfA1 TYR 7 HB2 0.00 -0.00 0.07 -0.04 3.06 3.08 1sdfA1 TYR 7 HB3 0.00 0.03 0.10 -0.04 2.98 3.07 1sdfA1 TYR 7 HD2 0.00 0.03 -0.18 -0.04 7.15 6.96 1sdfA1 TYR 7 HE2 -0.00 0.05 -0.05 -0.04 6.85 6.81 1sdfA1 ARG 8 H -0.85 -0.20 -0.16 -0.55 8.46 6.69 1sdfA1 ARG 8 HA 0.06 0.06 0.24 -0.75 4.34 3.95 1sdfA1 ARG 8 HB2 -0.24 0.04 -0.06 -0.04 1.90 1.60 1sdfA1 ARG 8 HB3 -0.09 -0.05 0.13 -0.04 1.80 1.75 1sdfA1 ARG 8 HG2 -0.00 0.04 -0.00 -0.04 1.67 1.66 1sdfA1 ARG 8 HG3 -1.14 -0.20 -0.04 -0.04 1.67 0.25 1sdfA1 ARG 8 HD2 -0.07 -0.02 0.01 -0.04 3.22 3.10 1sdfA1 ARG 8 HD3 -0.20 0.31 -0.01 -0.04 3.22 3.28 1sdfA1 CYS 9 H -0.02 0.06 0.06 -0.55 8.50 8.04 1sdfA1 CYS 9 HA 0.01 0.07 0.37 -0.75 4.58 4.27 1sdfA1 CYS 9 HB2 -0.02 -0.02 0.13 -0.04 2.97 3.02 1sdfA1 CYS 9 HB3 0.02 0.09 -0.01 -0.04 2.97 3.02 1sdfA1 PRO 10 HA -0.02 0.14 0.44 -0.51 4.44 4.49 1sdfA1 PRO 10 HB2 -0.01 -0.04 -0.05 -0.04 2.28 2.14 1sdfA1 PRO 10 HB3 -0.00 0.10 0.05 -0.04 2.02 2.12 1sdfA1 PRO 10 HG2 0.01 -0.03 0.07 -0.04 2.03 2.04 1sdfA1 PRO 10 HG3 0.01 0.08 0.05 -0.04 2.03 2.13 1sdfA1 PRO 10 HD2 0.03 -0.02 0.22 -0.04 3.68 3.87 1sdfA1 PRO 10 HD3 0.02 0.23 0.21 -0.04 3.65 4.06 1sdfA1 CYS 11 H 0.02 0.08 -0.05 -0.55 8.50 8.01 1sdfA1 CYS 11 HA -0.05 0.06 0.54 -0.75 4.58 4.38 1sdfA1 CYS 11 HB2 0.15 -0.01 -0.00 -0.04 2.97 3.07 1sdfA1 CYS 11 HB3 -0.04 -0.00 -0.17 -0.04 2.97 2.72 1sdfA1 ARG 12 H -0.05 0.01 0.15 -0.55 8.46 8.02 1sdfA1 ARG 12 HA -0.18 0.22 0.82 -0.75 4.34 4.45 1sdfA1 ARG 12 HB2 -0.34 -0.06 0.07 -0.04 1.90 1.53 1sdfA1 ARG 12 HB3 -0.68 0.00 0.00 -0.04 1.80 1.09 1sdfA1 ARG 12 HG2 -0.12 0.09 -0.24 -0.04 1.67 1.36 1sdfA1 ARG 12 HG3 -0.06 0.06 -0.47 -0.04 1.67 1.15 1sdfA1 ARG 12 HD2 0.07 -0.06 -0.03 -0.04 3.22 3.16 1sdfA1 ARG 12 HD3 -0.04 -0.02 -0.05 -0.04 3.22 3.06 1sdfA1 PHE 13 H 0.04 0.05 0.20 -0.55 8.34 8.08 1sdfA1 PHE 13 HA 0.17 0.21 0.96 -0.75 4.62 5.20 1sdfA1 PHE 13 HB2 0.02 -0.03 0.09 -0.04 3.15 3.19 1sdfA1 PHE 13 HB3 0.06 0.04 0.01 -0.04 3.06 3.13 1sdfA1 PHE 13 HD2 0.03 -0.01 0.01 -0.04 7.28 7.28 1sdfA1 PHE 13 HE2 0.02 0.02 -0.03 -0.04 7.38 7.35 1sdfA1 PHE 13 HZ 0.02 0.02 -0.04 -0.04 7.32 7.28 1sdfA1 PHE 14 H 0.41 0.21 0.14 -0.55 8.34 8.55 1sdfA1 PHE 14 HA 0.07 0.34 0.98 -0.75 4.62 5.25 1sdfA1 PHE 14 HB2 0.02 -0.02 0.06 -0.04 3.15 3.17 1sdfA1 PHE 14 HB3 0.02 -0.09 -0.18 -0.04 3.06 2.76 1sdfA1 PHE 14 HD2 -0.01 -0.10 -0.76 -0.04 7.28 6.37 1sdfA1 PHE 14 HE2 -0.03 0.08 -0.21 -0.04 7.38 7.18 1sdfA1 PHE 14 HZ -0.02 -0.03 -0.11 -0.04 7.32 7.12 1sdfA1 GLU 15 H 0.06 0.65 0.14 -0.55 8.60 8.90 1sdfA1 GLU 15 HA 0.11 0.17 0.78 -0.75 4.29 4.60 1sdfA1 GLU 15 HB2 0.09 0.00 0.09 -0.04 2.09 2.23 1sdfA1 GLU 15 HB3 0.11 -0.03 0.06 -0.04 1.99 2.08 1sdfA1 GLU 15 HG2 0.07 -0.01 -0.19 -0.04 2.34 2.17 1sdfA1 GLU 15 HG3 0.05 0.01 -0.07 -0.04 2.34 2.29 1sdfA1 SER 16 H 0.08 0.43 -0.12 -0.55 8.46 8.30 1sdfA1 SER 16 HA 0.11 -0.05 0.42 -0.75 4.49 4.22 1sdfA1 SER 16 HB2 -0.01 0.04 0.01 -0.04 3.95 3.96 1sdfA1 SER 16 HB3 0.03 -0.01 0.07 -0.04 3.93 3.97 1sdfA1 HIS 17 H 0.03 0.05 -0.27 -0.55 8.41 7.67 1sdfA1 HIS 17 HA 0.09 0.07 0.34 -0.75 4.63 4.38 1sdfA1 HIS 17 HB2 0.06 -0.05 0.01 -0.04 3.26 3.24 1sdfA1 HIS 17 HB3 0.05 0.02 -0.04 -0.04 3.20 3.19 1sdfA1 HIS 17 HD2 0.05 0.03 0.02 -0.04 6.97 7.03 1sdfA1 HIS 17 HE1 0.03 0.03 0.00 -0.04 7.75 7.77 1sdfA1 VAL 18 H 0.20 0.27 -0.67 -0.55 8.24 7.49 1sdfA1 VAL 18 HA 0.12 -0.03 0.30 -0.75 4.13 3.77 1sdfA1 VAL 18 HB 0.30 0.06 -0.00 -0.04 2.12 2.44 1sdfA1 VAL 18 HG13 0.18 -0.03 -0.16 -0.04 0.97 0.92 1sdfA1 VAL 18 HG23 0.13 -0.06 -0.02 -0.04 0.95 0.96 1sdfA1 ALA 19 H -0.03 0.16 0.15 -0.55 8.40 8.13 1sdfA1 ALA 19 HA -0.27 0.11 0.76 -0.75 4.34 4.19 1sdfA1 ALA 19 HB3 -0.12 0.03 0.04 -0.04 1.41 1.33 1sdfA1 ARG 20 H -2.62 0.16 0.12 -0.55 8.46 5.57 1sdfA1 ARG 20 HA -1.65 0.08 0.29 -0.75 4.34 2.31 1sdfA1 ARG 20 HB2 -1.09 -0.08 0.12 -0.04 1.90 0.81 1sdfA1 ARG 20 HB3 -0.49 0.05 -0.00 -0.04 1.80 1.31 1sdfA1 ARG 20 HG2 -0.36 0.12 0.03 -0.04 1.67 1.42 1sdfA1 ARG 20 HG3 -0.49 -0.02 0.01 -0.04 1.67 1.13 1sdfA1 ARG 20 HD2 0.24 0.00 -0.02 -0.04 3.22 3.40 1sdfA1 ARG 20 HD3 -0.03 -0.02 -0.02 -0.04 3.22 3.12 1sdfA1 ALA 21 H -0.44 -0.07 -0.58 -0.55 8.40 6.76 1sdfA1 ALA 21 HA -0.18 0.14 0.43 -0.75 4.34 3.97 1sdfA1 ALA 21 HB3 -0.13 -0.01 0.07 -0.04 1.41 1.29 1sdfA1 ASN 22 H -0.18 0.08 0.05 -0.55 8.53 7.94 1sdfA1 ASN 22 HA -0.08 0.14 0.55 -0.75 4.76 4.62 1sdfA1 ASN 22 HB2 -0.05 -0.22 0.23 -0.04 2.88 2.80 1sdfA1 ASN 22 HB3 -0.06 0.06 0.14 -0.04 2.79 2.89 1sdfA1 ASN 22 HD21 -0.01 -0.09 -0.03 -0.04 7.03 6.85 1sdfA1 ASN 22 HD22 0.01 -0.13 0.04 -0.04 7.74 7.62 1sdfA1 VAL 23 H -0.27 0.23 -0.67 -0.55 8.24 6.98 1sdfA1 VAL 23 HA -0.06 -0.09 0.61 -0.75 4.13 3.83 1sdfA1 VAL 23 HB -0.40 0.14 -0.00 -0.04 2.12 1.82 1sdfA1 VAL 23 HG13 0.05 -0.02 -0.17 -0.04 0.97 0.79 1sdfA1 VAL 23 HG23 -0.33 -0.09 -0.41 -0.04 0.95 0.08 1sdfA1 LYS 24 H -0.01 0.58 0.45 -0.55 8.42 8.89 1sdfA1 LYS 24 HA -0.01 0.15 0.70 -0.75 4.32 4.40 1sdfA1 LYS 24 HB2 0.00 -0.06 -0.11 -0.04 1.87 1.66 1sdfA1 LYS 24 HB3 0.04 -0.04 0.07 -0.04 1.79 1.82 1sdfA1 LYS 24 HG2 0.01 0.00 -0.03 -0.04 1.46 1.40 1sdfA1 LYS 24 HG3 -0.01 -0.02 0.01 -0.04 1.46 1.40 1sdfA1 LYS 24 HD2 -0.01 0.01 -0.05 -0.04 1.69 1.61 1sdfA1 LYS 24 HD3 0.00 -0.02 -0.08 -0.04 1.68 1.54 1sdfA1 LYS 24 HE2 -0.03 -0.01 -0.04 -0.04 2.99 2.86 1sdfA1 LYS 24 HE3 -0.02 -0.00 -0.02 -0.04 2.99 2.91 1sdfA1 HIS 25 H 0.08 0.26 0.30 -0.55 8.41 8.50 1sdfA1 HIS 25 HA -0.02 0.20 0.68 -0.75 4.63 4.74 1sdfA1 HIS 25 HB2 -0.01 0.02 -0.24 -0.04 3.26 2.99 1sdfA1 HIS 25 HB3 0.00 -0.03 -0.11 -0.04 3.20 3.01 1sdfA1 HIS 25 HD2 0.01 0.02 -0.03 -0.04 6.97 6.92 1sdfA1 HIS 25 HE1 -0.00 -0.00 0.05 -0.04 7.75 7.75 1sdfA1 LEU 26 H -0.87 0.24 0.17 -0.55 8.37 7.36 1sdfA1 LEU 26 HA -0.02 0.16 1.07 -0.75 4.35 4.80 1sdfA1 LEU 26 HB2 -0.30 -0.01 0.06 -0.04 1.64 1.35 1sdfA1 LEU 26 HB3 -0.09 0.06 -0.05 -0.04 1.64 1.53 1sdfA1 LEU 26 HG -0.02 -0.05 -0.30 -0.04 1.64 1.23 1sdfA1 LEU 26 HD13 -0.44 -0.00 -0.07 -0.04 0.93 0.37 1sdfA1 LEU 26 HD23 0.11 0.03 0.08 -0.04 0.89 1.08 1sdfA1 LYS 27 H 0.02 0.63 0.21 -0.55 8.42 8.73 1sdfA1 LYS 27 HA 0.03 0.15 0.70 -0.75 4.32 4.45 1sdfA1 LYS 27 HB2 0.05 -0.07 -0.24 -0.04 1.87 1.56 1sdfA1 LYS 27 HB3 0.04 0.05 -0.08 -0.04 1.79 1.76 1sdfA1 LYS 27 HG2 0.07 0.02 0.08 -0.04 1.46 1.59 1sdfA1 LYS 27 HG3 0.13 0.14 -0.29 -0.04 1.46 1.40 1sdfA1 LYS 27 HD2 0.09 -0.04 -0.18 -0.04 1.69 1.52 1sdfA1 LYS 27 HD3 0.05 -0.00 -0.10 -0.04 1.68 1.58 1sdfA1 LYS 27 HE2 0.06 0.02 -0.02 -0.04 2.99 3.01 1sdfA1 LYS 27 HE3 0.10 0.02 -0.04 -0.04 2.99 3.02 1sdfA1 ILE 28 H 0.04 0.25 0.18 -0.55 8.25 8.17 1sdfA1 ILE 28 HA 0.03 0.11 0.98 -0.75 4.18 4.55 1sdfA1 ILE 28 HB 0.04 0.02 -0.05 -0.04 1.89 1.85 1sdfA1 ILE 28 HG12 0.07 0.03 -0.16 -0.04 1.49 1.38 1sdfA1 ILE 28 HG13 0.08 -0.12 -0.52 -0.04 1.21 0.61 1sdfA1 ILE 28 HG23 0.03 0.02 -0.26 -0.04 0.93 0.67 1sdfA1 ILE 28 HD13 0.05 0.02 -0.12 -0.04 0.88 0.79 1sdfA1 LEU 29 H 0.03 0.39 0.11 -0.55 8.37 8.35 1sdfA1 LEU 29 HA 0.02 0.16 0.96 -0.75 4.35 4.73 1sdfA1 LEU 29 HB2 0.02 -0.00 0.19 -0.04 1.64 1.81 1sdfA1 LEU 29 HB3 0.02 0.07 -0.02 -0.04 1.64 1.66 1sdfA1 LEU 29 HG 0.01 -0.10 -0.36 -0.04 1.64 1.15 1sdfA1 LEU 29 HD13 0.00 -0.00 -0.07 -0.04 0.93 0.82 1sdfA1 LEU 29 HD23 0.02 0.06 -0.04 -0.04 0.89 0.88 1sdfA1 ASN 30 H 0.02 0.18 0.06 -0.55 8.53 8.25 1sdfA1 ASN 30 HA 0.02 0.07 0.58 -0.75 4.76 4.67 1sdfA1 ASN 30 HB2 0.02 -0.02 0.05 -0.04 2.88 2.89 1sdfA1 ASN 30 HB3 0.02 0.00 0.17 -0.04 2.79 2.93 1sdfA1 ASN 30 HD21 0.01 -0.02 -0.02 -0.04 7.03 6.96 1sdfA1 ASN 30 HD22 0.01 0.01 -0.05 -0.04 7.74 7.67 1sdfA1 THR 31 H 0.02 0.29 0.18 -0.55 8.28 8.22 1sdfA1 THR 31 HA 0.03 0.20 0.92 -0.75 4.39 4.78 1sdfA1 THR 31 HB 0.03 -0.07 -0.08 -0.04 4.32 4.17 1sdfA1 THR 31 HG23 0.05 -0.01 0.06 -0.04 1.22 1.28 1sdfA1 PRO 32 HA 0.01 0.15 0.56 -0.51 4.44 4.65 1sdfA1 PRO 32 HB2 0.01 0.03 0.01 -0.04 2.28 2.29 1sdfA1 PRO 32 HB3 0.01 0.03 0.07 -0.04 2.02 2.09 1sdfA1 PRO 32 HG2 0.03 -0.01 0.15 -0.04 2.03 2.16 1sdfA1 PRO 32 HG3 0.02 0.06 0.10 -0.04 2.03 2.17 1sdfA1 PRO 32 HD2 0.05 0.14 0.27 -0.04 3.68 4.10 1sdfA1 PRO 32 HD3 0.03 0.21 0.25 -0.04 3.65 4.10 1sdfA1 ASN 33 H 0.05 0.15 0.10 -0.55 8.53 8.29 1sdfA1 ASN 33 HA 0.03 0.04 0.37 -0.75 4.76 4.45 1sdfA1 ASN 33 HB2 0.16 0.21 -0.02 -0.04 2.88 3.20 1sdfA1 ASN 33 HB3 0.16 -0.06 -0.05 -0.04 2.79 2.80 1sdfA1 ASN 33 HD21 0.06 -0.01 -0.01 -0.04 7.03 7.03 1sdfA1 ASN 33 HD22 -0.19 -0.00 -0.02 -0.04 7.74 7.49 1sdfA1 CYS 34 H 0.04 0.00 -0.67 -0.55 8.50 7.33 1sdfA1 CYS 34 HA 0.02 0.16 0.81 -0.75 4.58 4.82 1sdfA1 CYS 34 HB2 0.03 0.04 -0.10 -0.04 2.97 2.90 1sdfA1 CYS 34 HB3 0.02 -0.04 0.10 -0.04 2.97 3.01 1sdfA1 ALA 35 H 0.01 0.01 0.08 -0.55 8.40 7.96 1sdfA1 ALA 35 HA 0.01 0.25 0.67 -0.75 4.34 4.52 1sdfA1 ALA 35 HB3 -0.00 -0.01 0.08 -0.04 1.41 1.44 1sdfA1 LEU 36 H 0.00 0.13 0.12 -0.55 8.37 8.07 1sdfA1 LEU 36 HA 0.02 0.20 0.63 -0.75 4.35 4.44 1sdfA1 LEU 36 HB2 -0.01 -0.01 0.20 -0.04 1.64 1.78 1sdfA1 LEU 36 HB3 0.01 -0.02 0.00 -0.04 1.64 1.58 1sdfA1 LEU 36 HG 0.01 0.03 -0.03 -0.04 1.64 1.61 1sdfA1 LEU 36 HD13 -0.01 0.01 0.00 -0.04 0.93 0.89 1sdfA1 LEU 36 HD23 0.01 0.01 -0.15 -0.04 0.89 0.72 1sdfA1 GLN 37 H 0.04 0.45 0.27 -0.55 8.47 8.68 1sdfA1 GLN 37 HA 0.13 0.08 0.62 -0.75 4.36 4.43 1sdfA1 GLN 37 HB2 0.04 0.00 0.23 -0.04 2.15 2.38 1sdfA1 GLN 37 HB3 0.10 -0.02 0.00 -0.04 2.02 2.06 1sdfA1 GLN 37 HG2 0.09 -0.09 0.04 -0.04 2.40 2.40 1sdfA1 GLN 37 HG3 0.09 -0.03 -0.15 -0.04 2.39 2.26 1sdfA1 GLN 37 HE21 0.03 -0.15 0.07 -0.04 6.97 6.88 1sdfA1 GLN 37 HE22 0.03 0.05 0.00 -0.04 7.69 7.73 1sdfA1 ILE 38 H 0.11 0.23 0.19 -0.55 8.25 8.23 1sdfA1 ILE 38 HA 0.05 0.03 0.67 -0.75 4.18 4.17 1sdfA1 ILE 38 HB 0.07 -0.01 0.14 -0.04 1.89 2.05 1sdfA1 ILE 38 HG12 0.04 0.00 -0.04 -0.04 1.49 1.45 1sdfA1 ILE 38 HG13 0.04 0.09 0.06 -0.04 1.21 1.36 1sdfA1 ILE 38 HG23 0.12 0.05 -0.05 -0.04 0.93 1.00 1sdfA1 ILE 38 HD13 -0.02 -0.01 -0.02 -0.04 0.88 0.80 1sdfA1 VAL 39 H 0.02 0.49 0.50 -0.55 8.24 8.70 1sdfA1 VAL 39 HA -0.07 0.06 0.85 -0.75 4.13 4.21 1sdfA1 VAL 39 HB -0.02 -0.04 0.05 -0.04 2.12 2.08 1sdfA1 VAL 39 HG13 -0.03 0.03 -0.14 -0.04 0.97 0.78 1sdfA1 VAL 39 HG23 0.02 -0.03 -0.33 -0.04 0.95 0.56 1sdfA1 ALA 40 H -0.01 0.30 0.34 -0.55 8.40 8.48 1sdfA1 ALA 40 HA 0.05 0.10 0.70 -0.75 4.34 4.42 1sdfA1 ALA 40 HB3 0.09 0.00 -0.02 -0.04 1.41 1.45 1sdfA1 ARG 41 H 0.06 0.44 0.26 -0.55 8.46 8.67 1sdfA1 ARG 41 HA 0.03 0.26 1.04 -0.75 4.34 4.92 1sdfA1 ARG 41 HB2 0.05 0.02 -0.19 -0.04 1.90 1.74 1sdfA1 ARG 41 HB3 0.06 -0.11 0.13 -0.04 1.80 1.84 1sdfA1 ARG 41 HG2 0.02 -0.02 -0.11 -0.04 1.67 1.52 1sdfA1 ARG 41 HG3 0.02 0.20 -0.12 -0.04 1.67 1.72 1sdfA1 ARG 41 HD2 0.01 -0.10 -0.58 -0.04 3.22 2.51 1sdfA1 ARG 41 HD3 0.02 -0.02 -0.15 -0.04 3.22 3.04 1sdfA1 LEU 42 H 0.02 0.53 0.30 -0.55 8.37 8.67 1sdfA1 LEU 42 HA -0.00 0.09 0.73 -0.75 4.35 4.42 1sdfA1 LEU 42 HB2 0.01 -0.06 0.02 -0.04 1.64 1.57 1sdfA1 LEU 42 HB3 0.00 -0.03 0.08 -0.04 1.64 1.66 1sdfA1 LEU 42 HG 0.03 0.05 -0.03 -0.04 1.64 1.65 1sdfA1 LEU 42 HD13 0.04 0.01 -0.10 -0.04 0.93 0.85 1sdfA1 LEU 42 HD23 0.05 -0.01 -0.14 -0.04 0.89 0.75 1sdfA1 LYS 43 H -0.02 0.77 0.43 -0.55 8.42 9.04 1sdfA1 LYS 43 HA -0.01 0.19 0.78 -0.75 4.32 4.52 1sdfA1 LYS 43 HB2 -0.04 0.25 0.17 -0.04 1.87 2.21 1sdfA1 LYS 43 HB3 -0.03 0.00 0.02 -0.04 1.79 1.74 1sdfA1 LYS 43 HG2 -0.02 -0.04 -0.06 -0.04 1.46 1.30 1sdfA1 LYS 43 HG3 -0.03 0.11 -0.06 -0.04 1.46 1.44 1sdfA1 LYS 43 HD2 -0.02 -0.01 -0.03 -0.04 1.69 1.58 1sdfA1 LYS 43 HD3 -0.02 -0.01 0.03 -0.04 1.68 1.65 1sdfA1 LYS 43 HE2 -0.02 -0.00 -0.00 -0.04 2.99 2.92 1sdfA1 LYS 43 HE3 -0.02 0.05 -0.00 -0.04 2.99 2.98 1sdfA1 ASN 44 H -0.03 0.16 0.22 -0.55 8.53 8.34 1sdfA1 ASN 44 HA -0.02 0.11 0.35 -0.75 4.76 4.45 1sdfA1 ASN 44 HB2 -0.03 -0.03 0.18 -0.04 2.88 2.96 1sdfA1 ASN 44 HB3 -0.01 -0.02 -0.02 -0.04 2.79 2.70 1sdfA1 ASN 44 HD21 -0.02 -0.04 0.03 -0.04 7.03 6.95 1sdfA1 ASN 44 HD22 -0.02 0.03 0.02 -0.04 7.74 7.72 1sdfA1 ASN 45 H -0.01 -0.17 -0.71 -0.55 8.53 7.09 1sdfA1 ASN 45 HA -0.01 0.22 0.75 -0.75 4.76 4.97 1sdfA1 ASN 45 HB2 0.00 -0.08 -0.16 -0.04 2.88 2.60 1sdfA1 ASN 45 HB3 -0.00 0.06 -0.07 -0.04 2.79 2.74 1sdfA1 ASN 45 HD21 0.02 0.01 -0.11 -0.04 7.03 6.90 1sdfA1 ASN 45 HD22 0.02 -0.01 -0.10 -0.04 7.74 7.61 1sdfA1 ASN 46 H -0.00 -0.17 -0.47 -0.55 8.53 7.34 1sdfA1 ASN 46 HA -0.00 0.14 0.44 -0.75 4.76 4.58 1sdfA1 ASN 46 HB2 -0.01 0.14 -0.38 -0.04 2.88 2.59 1sdfA1 ASN 46 HB3 -0.00 -0.07 0.28 -0.04 2.79 2.96 1sdfA1 ASN 46 HD21 -0.01 -0.03 0.02 -0.04 7.03 6.97 1sdfA1 ASN 46 HD22 -0.01 -0.04 0.01 -0.04 7.74 7.65 1sdfA1 ARG 47 H 0.00 0.18 0.10 -0.55 8.46 8.19 1sdfA1 ARG 47 HA 0.00 0.15 0.58 -0.75 4.34 4.32 1sdfA1 ARG 47 HB2 0.00 -0.12 -0.27 -0.04 1.90 1.47 1sdfA1 ARG 47 HB3 0.00 0.03 0.02 -0.04 1.80 1.82 1sdfA1 ARG 47 HG2 0.00 -0.01 0.17 -0.04 1.67 1.79 1sdfA1 ARG 47 HG3 -0.00 0.28 -0.39 -0.04 1.67 1.52 1sdfA1 ARG 47 HD2 -0.00 0.03 -0.03 -0.04 3.22 3.18 1sdfA1 ARG 47 HD3 -0.00 -0.07 -0.08 -0.04 3.22 3.02 1sdfA1 GLN 48 H 0.01 0.18 0.18 -0.55 8.47 8.29 1sdfA1 GLN 48 HA 0.01 0.23 1.10 -0.75 4.36 4.95 1sdfA1 GLN 48 HB2 0.01 -0.02 0.10 -0.04 2.15 2.20 1sdfA1 GLN 48 HB3 0.00 -0.03 0.14 -0.04 2.02 2.09 1sdfA1 GLN 48 HG2 -0.01 -0.04 0.02 -0.04 2.40 2.33 1sdfA1 GLN 48 HG3 0.01 0.05 0.08 -0.04 2.39 2.49 1sdfA1 GLN 48 HE21 -0.02 -0.07 -0.11 -0.04 6.97 6.72 1sdfA1 GLN 48 HE22 -0.01 0.03 -0.09 -0.04 7.69 7.58 1sdfA1 VAL 49 H 0.00 0.60 0.22 -0.55 8.24 8.52 1sdfA1 VAL 49 HA -0.03 0.18 0.75 -0.75 4.13 4.27 1sdfA1 VAL 49 HB -0.00 -0.02 -0.04 -0.04 2.12 2.01 1sdfA1 VAL 49 HG13 0.02 0.01 -0.33 -0.04 0.97 0.63 1sdfA1 VAL 49 HG23 0.04 -0.03 -0.22 -0.04 0.95 0.71 1sdfA1 CYS 50 H -0.18 0.25 0.20 -0.55 8.50 8.22 1sdfA1 CYS 50 HA -0.26 0.20 0.86 -0.75 4.58 4.62 1sdfA1 CYS 50 HB2 -1.25 0.06 0.15 -0.04 2.97 1.88 1sdfA1 CYS 50 HB3 -1.51 0.12 -0.03 -0.04 2.97 1.51 1sdfA1 ILE 51 H -0.07 0.39 0.14 -0.55 8.25 8.16 1sdfA1 ILE 51 HA 0.10 0.02 0.52 -0.75 4.18 4.06 1sdfA1 ILE 51 HB 0.03 0.07 -0.09 -0.04 1.89 1.86 1sdfA1 ILE 51 HG12 0.19 -0.04 -0.19 -0.04 1.49 1.41 1sdfA1 ILE 51 HG13 0.08 0.09 -0.18 -0.04 1.21 1.16 1sdfA1 ILE 51 HG23 0.06 0.04 -0.05 -0.04 0.93 0.94 1sdfA1 ILE 51 HD13 0.38 -0.01 -0.11 -0.04 0.88 1.10 1sdfA1 ASP 52 H 0.14 0.09 0.00 -0.55 8.40 8.09 1sdfA1 ASP 52 HA 0.24 0.21 0.51 -0.75 4.63 4.84 1sdfA1 ASP 52 HB2 0.10 -0.05 0.07 -0.04 2.71 2.79 1sdfA1 ASP 52 HB3 -0.00 -0.09 -0.05 -0.04 2.70 2.52 1sdfA1 PRO 53 HA -0.09 0.13 0.42 -0.51 4.44 4.39 1sdfA1 PRO 53 HB2 -0.07 0.07 -0.00 -0.04 2.28 2.23 1sdfA1 PRO 53 HB3 -0.04 0.08 0.11 -0.04 2.02 2.12 1sdfA1 PRO 53 HG2 -0.10 0.04 0.04 -0.04 2.03 1.97 1sdfA1 PRO 53 HG3 -0.09 0.09 0.08 -0.04 2.03 2.07 1sdfA1 PRO 53 HD2 -0.11 0.04 0.20 -0.04 3.68 3.76 1sdfA1 PRO 53 HD3 -0.04 0.25 0.24 -0.04 3.65 4.06 1sdfA1 LYS 54 H -0.07 0.07 -0.23 -0.55 8.42 7.64 1sdfA1 LYS 54 HA -0.07 0.23 0.63 -0.75 4.32 4.36 1sdfA1 LYS 54 HB2 -0.06 -0.05 0.02 -0.04 1.87 1.74 1sdfA1 LYS 54 HB3 -0.05 0.03 0.13 -0.04 1.79 1.87 1sdfA1 LYS 54 HG2 -0.06 0.07 -0.03 -0.04 1.46 1.40 1sdfA1 LYS 54 HG3 -0.07 -0.07 -0.09 -0.04 1.46 1.18 1sdfA1 LYS 54 HD2 -0.07 0.02 -0.01 -0.04 1.69 1.59 1sdfA1 LYS 54 HD3 -0.06 -0.03 -0.00 -0.04 1.68 1.55 1sdfA1 LYS 54 HE2 -0.04 -0.00 0.01 -0.04 2.99 2.92 1sdfA1 LYS 54 HE3 -0.04 0.03 -0.01 -0.04 2.99 2.93 1sdfA1 LEU 55 H -0.14 0.19 -0.67 -0.55 8.37 7.21 1sdfA1 LEU 55 HA -0.04 0.13 0.42 -0.75 4.35 4.10 1sdfA1 LEU 55 HB2 -0.38 0.27 0.09 -0.04 1.64 1.59 1sdfA1 LEU 55 HB3 -0.55 -0.33 0.08 -0.04 1.64 0.80 1sdfA1 LEU 55 HG -0.01 -0.10 0.08 -0.04 1.64 1.57 1sdfA1 LEU 55 HD13 0.12 0.02 0.04 -0.04 0.93 1.06 1sdfA1 LEU 55 HD23 0.16 0.04 0.18 -0.04 0.89 1.23 1sdfA1 LYS 56 H 0.06 0.20 0.21 -0.55 8.42 8.34 1sdfA1 LYS 56 HA 0.02 0.22 0.53 -0.75 4.32 4.34 1sdfA1 LYS 56 HB2 0.16 -0.03 0.20 -0.04 1.87 2.16 1sdfA1 LYS 56 HB3 0.12 0.04 0.02 -0.04 1.79 1.93 1sdfA1 LYS 56 HG2 0.04 0.06 0.07 -0.04 1.46 1.58 1sdfA1 LYS 56 HG3 0.06 0.02 0.07 -0.04 1.46 1.57 1sdfA1 LYS 56 HD2 0.08 -0.01 0.05 -0.04 1.69 1.76 1sdfA1 LYS 56 HD3 0.06 0.01 0.03 -0.04 1.68 1.74 1sdfA1 LYS 56 HE2 0.03 0.02 0.02 -0.04 2.99 3.03 1sdfA1 LYS 56 HE3 0.05 0.00 0.03 -0.04 2.99 3.03 1sdfA1 TRP 57 H 0.19 0.09 0.05 -0.55 7.97 7.75 1sdfA1 TRP 57 HA 0.04 0.25 0.73 -0.75 4.62 4.89 1sdfA1 TRP 57 HB2 0.03 0.09 0.11 -0.04 3.23 3.41 1sdfA1 TRP 57 HB3 0.03 0.04 0.12 -0.04 3.23 3.38 1sdfA1 TRP 57 HD1 0.04 0.07 0.18 -0.04 7.22 7.47 1sdfA1 TRP 57 HE1 0.04 0.39 -0.16 -0.04 10.20 10.42 1sdfA1 TRP 57 HE3 -0.00 0.04 -0.18 -0.04 7.59 7.41 1sdfA1 TRP 57 HZ2 0.02 0.02 -0.24 -0.04 7.44 7.20 1sdfA1 TRP 57 HZ3 -0.18 0.08 -0.10 -0.04 7.13 6.89 1sdfA1 TRP 57 HH2 -0.05 0.07 -0.14 -0.04 7.19 7.03 1sdfA1 ILE 58 H -0.85 0.01 -0.27 -0.55 8.25 6.59 1sdfA1 ILE 58 HA -0.33 0.13 0.58 -0.75 4.18 3.81 1sdfA1 ILE 58 HB -0.65 0.01 0.02 -0.04 1.89 1.23 1sdfA1 ILE 58 HG12 -2.29 0.00 -0.11 -0.04 1.49 -0.95 1sdfA1 ILE 58 HG13 -2.76 -0.08 -0.05 -0.04 1.21 -1.72 1sdfA1 ILE 58 HG23 -0.17 0.05 -0.05 -0.04 0.93 0.71 1sdfA1 ILE 58 HD13 -0.42 0.04 -0.11 -0.04 0.88 0.36 1sdfA1 GLN 59 H -0.15 0.20 -0.56 -0.55 8.47 7.42 1sdfA1 GLN 59 HA -0.10 0.15 0.45 -0.75 4.36 4.10 1sdfA1 GLN 59 HB2 -0.04 -0.03 0.03 -0.04 2.15 2.07 1sdfA1 GLN 59 HB3 -0.07 0.16 0.05 -0.04 2.02 2.12 1sdfA1 GLN 59 HG2 -0.02 -0.02 0.25 -0.04 2.40 2.57 1sdfA1 GLN 59 HG3 -0.00 -0.14 -0.01 -0.04 2.39 2.21 1sdfA1 GLN 59 HE21 0.03 -0.02 0.13 -0.04 6.97 7.06 1sdfA1 GLN 59 HE22 0.02 -0.04 0.02 -0.04 7.69 7.64 1sdfA1 GLU 60 H 0.02 0.15 -0.48 -0.55 8.60 7.74 1sdfA1 GLU 60 HA 0.02 0.14 0.53 -0.75 4.29 4.22 1sdfA1 GLU 60 HB2 0.11 0.07 0.12 -0.04 2.09 2.35 1sdfA1 GLU 60 HB3 0.09 0.01 -0.02 -0.04 1.99 2.03 1sdfA1 GLU 60 HG2 0.04 0.01 0.03 -0.04 2.34 2.39 1sdfA1 GLU 60 HG3 0.04 0.01 -0.01 -0.04 2.34 2.35 1sdfA1 TYR 61 H 0.12 0.18 -0.23 -0.55 8.29 7.81 1sdfA1 TYR 61 HA 0.03 0.09 0.47 -0.75 4.56 4.39 1sdfA1 TYR 61 HB2 0.10 0.02 0.09 -0.04 3.06 3.23 1sdfA1 TYR 61 HB3 -0.11 -0.05 0.23 -0.04 2.98 3.01 1sdfA1 TYR 61 HD2 -0.10 -0.03 0.00 -0.04 7.15 6.99 1sdfA1 TYR 61 HE2 -0.03 0.02 -0.07 -0.04 6.85 6.73 1sdfA1 LEU 62 H -0.19 0.83 -0.01 -0.55 8.37 8.46 1sdfA1 LEU 62 HA -0.59 0.02 0.38 -0.75 4.35 3.40 1sdfA1 LEU 62 HB2 -0.23 0.21 0.17 -0.04 1.64 1.75 1sdfA1 LEU 62 HB3 -0.17 0.05 -0.02 -0.04 1.64 1.46 1sdfA1 LEU 62 HG -0.31 -0.04 0.06 -0.04 1.64 1.31 1sdfA1 LEU 62 HD13 -0.13 0.01 0.03 -0.04 0.93 0.80 1sdfA1 LEU 62 HD23 -0.13 -0.01 0.01 -0.04 0.89 0.72 1sdfA1 GLU 63 H -0.10 0.15 -0.75 -0.55 8.60 7.35 1sdfA1 GLU 63 HA -0.07 0.02 0.44 -0.75 4.29 3.92 1sdfA1 GLU 63 HB2 -0.04 0.24 0.20 -0.04 2.09 2.46 1sdfA1 GLU 63 HB3 -0.02 0.10 0.15 -0.04 1.99 2.18 1sdfA1 GLU 63 HG2 -0.02 0.02 -0.15 -0.04 2.34 2.15 1sdfA1 GLU 63 HG3 -0.03 -0.05 0.07 -0.04 2.34 2.29 1sdfA1 LYS 64 H -0.03 0.38 -0.11 -0.55 8.42 8.10 1sdfA1 LYS 64 HA -0.01 0.25 0.59 -0.75 4.32 4.39 1sdfA1 LYS 64 HB2 0.03 -0.03 0.03 -0.04 1.87 1.87 1sdfA1 LYS 64 HB3 0.03 -0.05 0.08 -0.04 1.79 1.81 1sdfA1 LYS 64 HG2 0.10 -0.07 0.05 -0.04 1.46 1.50 1sdfA1 LYS 64 HG3 0.05 0.11 0.26 -0.04 1.46 1.84 1sdfA1 LYS 64 HD2 0.22 -0.07 -0.04 -0.04 1.69 1.75 1sdfA1 LYS 64 HD3 0.07 0.07 -0.48 -0.04 1.68 1.30 1sdfA1 LYS 64 HE2 0.06 0.01 -0.06 -0.04 2.99 2.95 1sdfA1 LYS 64 HE3 0.08 -0.03 -0.03 -0.04 2.99 2.97 1sdfA1 ALA 65 H -0.14 0.62 -0.05 -0.55 8.40 8.29 1sdfA1 ALA 65 HA -0.01 0.02 0.40 -0.75 4.34 4.00 1sdfA1 ALA 65 HB3 -0.39 -0.04 0.01 -0.04 1.41 0.95 1sdfA1 LEU 66 H -0.15 0.35 -0.34 -0.55 8.37 7.67 1sdfA1 LEU 66 HA -0.08 0.00 0.49 -0.75 4.35 4.01 1sdfA1 LEU 66 HB2 -0.12 0.06 0.17 -0.04 1.64 1.70 1sdfA1 LEU 66 HB3 -0.08 -0.04 0.17 -0.04 1.64 1.65 1sdfA1 LEU 66 HG -0.06 -0.03 0.03 -0.04 1.64 1.54 1sdfA1 LEU 66 HD13 -0.07 -0.03 0.00 -0.04 0.93 0.80 1sdfA1 LEU 66 HD23 -0.04 0.00 -0.20 -0.04 0.89 0.60 1sdfA1 ASN 67 H -0.05 0.34 -0.10 -0.55 8.53 8.17 1sdfA1 ASN 67 HA -0.02 0.14 0.52 -0.75 4.76 4.64 1sdfA1 ASN 67 HB2 -0.03 0.16 0.14 -0.04 2.88 3.11 1sdfA1 ASN 67 HB3 -0.02 -0.05 0.07 -0.04 2.79 2.76 1sdfA1 ASN 67 HD21 -0.02 0.04 -0.04 -0.04 7.03 6.97 1sdfA1 ASN 67 HD22 -0.02 -0.04 -0.06 -0.04 7.74 7.57