============================================================================= 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 17.620 19.094 12.627 -99.200 -91.000 HIS 10 0.900 18.240 32.219 24.712 -99.200 -91.000 TYR 14 0.840 14.373 19.859 23.118 -99.200 -91.000 TYR 21 0.840 14.895 12.640 23.996 -99.200 -91.000 TYR 35 0.840 13.233 11.383 11.014 -99.200 -91.000 TRP 38 1.040 25.566 13.605 11.726 -99.200 -91.000 TRP6 38 1.020 26.134 14.128 9.511 -99.200 -91.000 TYR 42 0.840 21.850 23.080 12.640 -99.200 -91.000 TRP 47 1.040 13.042 16.293 10.349 -99.200 -91.000 TRP6 47 1.020 14.041 18.255 9.484 -99.200 -91.000 HIS 64 0.900 22.416 32.538 21.685 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1sn1A1 VAL 1 HA -0.05 0.09 0.10 -0.75 4.13 3.51 1sn1A1 VAL 1 HB -0.05 -0.12 -0.23 -0.04 2.12 1.67 1sn1A1 VAL 1 HG13 -0.03 -0.01 -0.14 -0.04 0.97 0.75 1sn1A1 VAL 1 HG23 -0.02 -0.03 -0.11 -0.04 0.95 0.75 1sn1A1 ARG 2 H -0.08 0.50 0.11 -0.55 8.46 8.43 1sn1A1 ARG 2 HA -0.05 0.04 0.51 -0.75 4.34 4.09 1sn1A1 ARG 2 HB2 -0.07 -0.02 0.06 -0.04 1.90 1.83 1sn1A1 ARG 2 HB3 -0.05 0.13 -0.13 -0.04 1.80 1.71 1sn1A1 ARG 2 HG2 -0.14 -0.03 -0.24 -0.04 1.67 1.22 1sn1A1 ARG 2 HG3 -0.11 -0.02 -0.22 -0.04 1.67 1.28 1sn1A1 ARG 2 HD2 -0.05 0.00 -0.25 -0.04 3.22 2.89 1sn1A1 ARG 2 HD3 -0.07 0.07 -0.29 -0.04 3.22 2.90 1sn1A1 ASP 3 H -0.07 0.19 0.19 -0.55 8.40 8.16 1sn1A1 ASP 3 HA -0.36 0.30 0.94 -0.75 4.63 4.75 1sn1A1 ASP 3 HB2 0.12 -0.00 0.19 -0.04 2.71 2.99 1sn1A1 ASP 3 HB3 0.22 0.03 0.06 -0.04 2.70 2.97 1sn1A1 ALA 4 H -1.18 0.52 0.34 -0.55 8.40 7.54 1sn1A1 ALA 4 HA -1.72 0.04 0.45 -0.75 4.34 2.35 1sn1A1 ALA 4 HB3 -0.31 0.06 -0.16 -0.04 1.41 0.96 1sn1A1 TYR 5 H -0.15 0.18 0.16 -0.55 8.29 7.94 1sn1A1 TYR 5 HA -0.11 0.24 0.86 -0.75 4.56 4.78 1sn1A1 TYR 5 HB2 -0.01 -0.08 0.15 -0.04 3.06 3.09 1sn1A1 TYR 5 HB3 0.03 0.10 0.02 -0.04 2.98 3.08 1sn1A1 TYR 5 HD2 0.28 0.08 -0.23 -0.04 7.15 7.24 1sn1A1 TYR 5 HE2 0.29 0.06 -0.10 -0.04 6.85 7.06 1sn1A1 ILE 6 H -0.03 0.20 0.24 -0.55 8.25 8.11 1sn1A1 ILE 6 HA -0.06 0.24 0.57 -0.75 4.18 4.18 1sn1A1 ILE 6 HB -0.14 -0.02 0.05 -0.04 1.89 1.74 1sn1A1 ILE 6 HG12 0.01 0.01 -0.14 -0.04 1.49 1.33 1sn1A1 ILE 6 HG13 -0.05 0.17 0.09 -0.04 1.21 1.38 1sn1A1 ILE 6 HG23 -0.12 -0.01 -0.04 -0.04 0.93 0.72 1sn1A1 ILE 6 HD13 -0.18 -0.01 -0.04 -0.04 0.88 0.60 1sn1A1 ALA 7 H 0.04 0.57 0.14 -0.55 8.40 8.59 1sn1A1 ALA 7 HA 0.06 0.28 1.05 -0.75 4.34 4.98 1sn1A1 ALA 7 HB3 -0.03 -0.06 -0.42 -0.04 1.41 0.86 1sn1A1 LYS 8 H -0.16 0.63 0.19 -0.55 8.42 8.53 1sn1A1 LYS 8 HA -0.07 0.18 0.78 -0.75 4.32 4.46 1sn1A1 LYS 8 HB2 -0.26 0.03 0.06 -0.04 1.87 1.66 1sn1A1 LYS 8 HB3 -0.59 -0.03 -0.05 -0.04 1.79 1.08 1sn1A1 LYS 8 HG2 -0.58 0.05 -0.24 -0.04 1.46 0.65 1sn1A1 LYS 8 HG3 -0.31 0.04 -0.25 -0.04 1.46 0.90 1sn1A1 LYS 8 HD2 -0.33 0.01 -0.05 -0.04 1.69 1.28 1sn1A1 LYS 8 HD3 -0.96 -0.05 -0.07 -0.04 1.68 0.55 1sn1A1 LYS 8 HE2 -0.44 -0.09 0.01 -0.04 2.99 2.43 1sn1A1 LYS 8 HE3 -0.28 0.08 -0.08 -0.04 2.99 2.67 1sn1A1 PRO 9 HA -0.31 -0.10 0.46 -0.51 4.44 3.97 1sn1A1 PRO 9 HB2 -0.50 0.02 0.05 -0.04 2.28 1.80 1sn1A1 PRO 9 HB3 -0.93 0.01 0.09 -0.04 2.02 1.15 1sn1A1 PRO 9 HG2 -0.19 0.03 0.09 -0.04 2.03 1.92 1sn1A1 PRO 9 HG3 -0.18 0.05 0.08 -0.04 2.03 1.94 1sn1A1 PRO 9 HD2 -0.17 0.09 0.17 -0.04 3.68 3.73 1sn1A1 PRO 9 HD3 -0.11 0.16 0.22 -0.04 3.65 3.88 1sn1A1 HIS 10 H -0.23 0.42 0.07 -0.55 8.41 8.13 1sn1A1 HIS 10 HA -0.17 -0.05 0.41 -0.75 4.63 4.06 1sn1A1 HIS 10 HB2 -1.02 0.16 0.22 -0.04 3.26 2.58 1sn1A1 HIS 10 HB3 -0.45 0.02 0.05 -0.04 3.20 2.78 1sn1A1 HIS 10 HD2 -0.07 0.02 0.03 -0.04 6.97 6.90 1sn1A1 HIS 10 HE1 -0.05 -0.01 -0.02 -0.04 7.75 7.63 1sn1A1 ASN 11 H -0.07 0.13 0.03 -0.55 8.53 8.07 1sn1A1 ASN 11 HA -0.06 0.03 0.22 -0.75 4.76 4.19 1sn1A1 ASN 11 HB2 0.04 -0.08 -0.25 -0.04 2.88 2.55 1sn1A1 ASN 11 HB3 0.03 0.20 0.00 -0.04 2.79 2.98 1sn1A1 ASN 11 HD21 0.00 0.32 -0.44 -0.04 7.03 6.87 1sn1A1 ASN 11 HD22 0.04 -0.08 -0.34 -0.04 7.74 7.32 1sn1A1 CYS 12 H -0.13 0.45 0.01 -0.55 8.50 8.28 1sn1A1 CYS 12 HA -0.15 0.15 0.89 -0.75 4.58 4.72 1sn1A1 CYS 12 HB2 -0.19 0.03 -0.17 -0.04 2.97 2.61 1sn1A1 CYS 12 HB3 -0.14 0.05 -0.03 -0.04 2.97 2.80 1sn1A1 VAL 13 H -0.18 0.12 0.09 -0.55 8.24 7.73 1sn1A1 VAL 13 HA -0.03 0.31 0.72 -0.75 4.13 4.37 1sn1A1 VAL 13 HB -0.02 -0.08 0.05 -0.04 2.12 2.03 1sn1A1 VAL 13 HG13 -0.43 0.01 -0.09 -0.04 0.97 0.42 1sn1A1 VAL 13 HG23 -0.09 -0.00 -0.23 -0.04 0.95 0.59 1sn1A1 TYR 14 H 0.27 0.20 0.16 -0.55 8.29 8.36 1sn1A1 TYR 14 HA 0.05 0.12 0.69 -0.75 4.56 4.66 1sn1A1 TYR 14 HB2 0.06 -0.09 0.19 -0.04 3.06 3.18 1sn1A1 TYR 14 HB3 0.16 0.04 0.01 -0.04 2.98 3.15 1sn1A1 TYR 14 HD2 0.06 0.06 -0.12 -0.04 7.15 7.10 1sn1A1 TYR 14 HE2 -0.01 0.06 -0.30 -0.04 6.85 6.56 1sn1A1 GLU 15 H 0.07 0.15 0.08 -0.55 8.60 8.36 1sn1A1 GLU 15 HA 0.10 0.36 0.49 -0.75 4.29 4.48 1sn1A1 GLU 15 HB2 0.05 -0.02 0.07 -0.04 2.09 2.15 1sn1A1 GLU 15 HB3 0.03 0.06 0.12 -0.04 1.99 2.15 1sn1A1 GLU 15 HG2 0.03 0.01 0.07 -0.04 2.34 2.41 1sn1A1 GLU 15 HG3 0.03 -0.05 -0.16 -0.04 2.34 2.12 1sn1A1 CYS 16 H 0.12 0.35 0.12 -0.55 8.50 8.55 1sn1A1 CYS 16 HA 0.06 0.07 0.53 -0.75 4.58 4.49 1sn1A1 CYS 16 HB2 0.26 -0.15 -0.06 -0.04 2.97 2.99 1sn1A1 CYS 16 HB3 0.35 0.21 -0.39 -0.04 2.97 3.09 1sn1A1 ALA 17 H 0.07 -0.10 0.19 -0.55 8.40 8.01 1sn1A1 ALA 17 HA 0.10 0.22 0.72 -0.75 4.34 4.62 1sn1A1 ALA 17 HB3 0.04 0.02 0.01 -0.04 1.41 1.44 1sn1A1 ARG 18 H 0.10 -0.08 0.19 -0.55 8.46 8.12 1sn1A1 ARG 18 HA 0.09 0.28 0.99 -0.75 4.34 4.95 1sn1A1 ARG 18 HB2 0.12 -0.05 0.14 -0.04 1.90 2.07 1sn1A1 ARG 18 HB3 0.09 -0.03 0.08 -0.04 1.80 1.90 1sn1A1 ARG 18 HG2 0.04 0.07 -0.20 -0.04 1.67 1.54 1sn1A1 ARG 18 HG3 0.02 0.03 0.02 -0.04 1.67 1.70 1sn1A1 ARG 18 HD2 0.04 0.03 0.02 -0.04 3.22 3.27 1sn1A1 ARG 18 HD3 0.02 0.07 -0.01 -0.04 3.22 3.27 1sn1A1 ASN 19 H 0.10 0.27 0.22 -0.55 8.53 8.57 1sn1A1 ASN 19 HA 0.17 -0.03 0.44 -0.75 4.76 4.59 1sn1A1 ASN 19 HB2 0.09 0.02 0.19 -0.04 2.88 3.14 1sn1A1 ASN 19 HB3 0.13 0.12 0.13 -0.04 2.79 3.13 1sn1A1 ASN 19 HD21 0.05 0.08 0.08 -0.04 7.03 7.19 1sn1A1 ASN 19 HD22 0.05 0.02 0.09 -0.04 7.74 7.86 1sn1A1 GLU 20 H 0.10 0.08 -0.11 -0.55 8.60 8.13 1sn1A1 GLU 20 HA 0.06 0.15 0.37 -0.75 4.29 4.12 1sn1A1 GLU 20 HB2 0.08 -0.01 0.01 -0.04 2.09 2.13 1sn1A1 GLU 20 HB3 0.05 0.08 0.04 -0.04 1.99 2.13 1sn1A1 GLU 20 HG2 0.04 0.09 0.03 -0.04 2.34 2.46 1sn1A1 GLU 20 HG3 0.06 -0.00 0.04 -0.04 2.34 2.39 1sn1A1 TYR 21 H 0.21 0.07 -0.27 -0.55 8.29 7.75 1sn1A1 TYR 21 HA 0.02 0.10 0.42 -0.75 4.56 4.34 1sn1A1 TYR 21 HB2 0.03 -0.01 0.09 -0.04 3.06 3.14 1sn1A1 TYR 21 HB3 0.05 0.07 0.14 -0.04 2.98 3.19 1sn1A1 TYR 21 HD2 0.04 -0.03 -0.03 -0.04 7.15 7.09 1sn1A1 TYR 21 HE2 0.07 0.11 -0.06 -0.04 6.85 6.93 1sn1A1 CYS 22 H 0.13 0.25 -0.27 -0.55 8.50 8.06 1sn1A1 CYS 22 HA -0.30 0.07 0.21 -0.75 4.58 3.80 1sn1A1 CYS 22 HB2 0.09 0.05 -0.22 -0.04 2.97 2.85 1sn1A1 CYS 22 HB3 -0.01 0.03 -0.23 -0.04 2.97 2.72 1sn1A1 ASN 23 H 0.02 0.37 -0.28 -0.55 8.53 8.09 1sn1A1 ASN 23 HA -0.02 -0.06 0.44 -0.75 4.76 4.37 1sn1A1 ASN 23 HB2 0.05 0.17 0.22 -0.04 2.88 3.28 1sn1A1 ASN 23 HB3 0.02 0.03 0.15 -0.04 2.79 2.96 1sn1A1 ASN 23 HD21 0.01 0.05 0.02 -0.04 7.03 7.07 1sn1A1 ASN 23 HD22 0.01 0.01 -0.07 -0.04 7.74 7.64 1sn1A1 ASP 24 H -0.06 0.45 -0.18 -0.55 8.40 8.06 1sn1A1 ASP 24 HA -0.05 0.04 0.38 -0.75 4.63 4.25 1sn1A1 ASP 24 HB2 -0.02 -0.00 0.12 -0.04 2.71 2.77 1sn1A1 ASP 24 HB3 -0.10 0.10 0.18 -0.04 2.70 2.84 1sn1A1 LEU 25 H -0.31 0.56 -0.04 -0.55 8.37 8.04 1sn1A1 LEU 25 HA -0.23 0.04 0.42 -0.75 4.35 3.83 1sn1A1 LEU 25 HB2 -0.59 -0.03 0.05 -0.04 1.64 1.03 1sn1A1 LEU 25 HB3 -0.49 0.02 0.08 -0.04 1.64 1.20 1sn1A1 LEU 25 HG -0.47 0.04 -0.32 -0.04 1.64 0.85 1sn1A1 LEU 25 HD13 -0.56 -0.00 -0.03 -0.04 0.93 0.30 1sn1A1 LEU 25 HD23 -0.82 -0.01 -0.08 -0.04 0.89 -0.06 1sn1A1 CYS 26 H -0.19 0.61 -0.26 -0.55 8.50 8.11 1sn1A1 CYS 26 HA -0.17 0.06 0.38 -0.75 4.58 4.08 1sn1A1 CYS 26 HB2 -0.10 0.03 -0.07 -0.04 2.97 2.79 1sn1A1 CYS 26 HB3 -0.12 -0.01 -0.19 -0.04 2.97 2.61 1sn1A1 THR 27 H -0.08 0.67 -0.09 -0.55 8.28 8.22 1sn1A1 THR 27 HA -0.06 0.30 0.41 -0.75 4.39 4.29 1sn1A1 THR 27 HB -0.03 -0.02 0.06 -0.04 4.32 4.28 1sn1A1 THR 27 HG23 -0.03 0.05 -0.11 -0.04 1.22 1.09 1sn1A1 LYS 28 H -0.10 0.43 -0.43 -0.55 8.42 7.78 1sn1A1 LYS 28 HA -0.05 0.00 0.43 -0.75 4.32 3.94 1sn1A1 LYS 28 HB2 -0.06 -0.09 0.10 -0.04 1.87 1.78 1sn1A1 LYS 28 HB3 -0.10 0.13 0.19 -0.04 1.79 1.96 1sn1A1 LYS 28 HG2 -0.08 0.06 -0.26 -0.04 1.46 1.13 1sn1A1 LYS 28 HG3 -0.05 -0.04 0.03 -0.04 1.46 1.36 1sn1A1 LYS 28 HD2 -0.04 -0.04 -0.02 -0.04 1.69 1.55 1sn1A1 LYS 28 HD3 -0.04 -0.05 0.00 -0.04 1.68 1.56 1sn1A1 LYS 28 HE2 -0.09 0.10 -0.05 -0.04 2.99 2.91 1sn1A1 LYS 28 HE3 -0.10 0.00 -0.01 -0.04 2.99 2.84 1sn1A1 ASN 29 H -0.10 0.37 -0.51 -0.55 8.53 7.74 1sn1A1 ASN 29 HA -0.06 0.13 0.85 -0.75 4.76 4.92 1sn1A1 ASN 29 HB2 -0.12 0.07 0.14 -0.04 2.88 2.93 1sn1A1 ASN 29 HB3 -0.08 -0.06 0.21 -0.04 2.79 2.81 1sn1A1 ASN 29 HD21 -0.14 -0.12 -0.04 -0.04 7.03 6.69 1sn1A1 ASN 29 HD22 -0.17 0.57 0.09 -0.04 7.74 8.19 1sn1A1 GLY 30 H -0.06 0.45 -0.45 -0.55 8.43 7.82 1sn1A1 GLY 30 HA2 -0.04 -0.00 0.30 -0.51 4.01 3.76 1sn1A1 GLY 30 HA3 -0.05 0.05 0.55 -0.51 4.01 4.05 1sn1A1 ALA 31 H -0.08 0.40 -0.09 -0.55 8.40 8.09 1sn1A1 ALA 31 HA -0.07 0.37 0.56 -0.75 4.34 4.45 1sn1A1 ALA 31 HB3 -0.10 -0.01 -0.19 -0.04 1.41 1.07 1sn1A1 LYS 32 H -0.04 0.49 0.27 -0.55 8.42 8.58 1sn1A1 LYS 32 HA -0.02 0.06 0.39 -0.75 4.32 4.00 1sn1A1 LYS 32 HB2 -0.01 0.02 0.09 -0.04 1.87 1.92 1sn1A1 LYS 32 HB3 -0.00 0.00 0.04 -0.04 1.79 1.79 1sn1A1 LYS 32 HG2 0.02 -0.08 -0.13 -0.04 1.46 1.23 1sn1A1 LYS 32 HG3 0.01 0.00 -0.06 -0.04 1.46 1.37 1sn1A1 LYS 32 HD2 -0.00 0.05 0.01 -0.04 1.69 1.71 1sn1A1 LYS 32 HD3 0.01 -0.02 -0.03 -0.04 1.68 1.59 1sn1A1 LYS 32 HE2 0.01 -0.01 -0.02 -0.04 2.99 2.93 1sn1A1 LYS 32 HE3 0.01 0.00 -0.00 -0.04 2.99 2.95 1sn1A1 SER 33 H -0.03 0.36 0.11 -0.55 8.46 8.35 1sn1A1 SER 33 HA -0.00 0.15 0.49 -0.75 4.49 4.37 1sn1A1 SER 33 HB2 0.06 -0.07 0.16 -0.04 3.95 4.07 1sn1A1 SER 33 HB3 0.03 0.19 -0.20 -0.04 3.93 3.91 1sn1A1 GLY 34 H 0.07 0.28 0.24 -0.55 8.43 8.47 1sn1A1 GLY 34 HA2 -0.02 0.12 0.64 -0.51 4.01 4.24 1sn1A1 GLY 34 HA3 -0.05 0.10 0.28 -0.51 4.01 3.83 1sn1A1 TYR 35 H -0.24 0.65 0.34 -0.55 8.29 8.49 1sn1A1 TYR 35 HA 0.08 0.14 0.76 -0.75 4.56 4.79 1sn1A1 TYR 35 HB2 0.08 -0.05 0.14 -0.04 3.06 3.19 1sn1A1 TYR 35 HB3 0.07 0.07 -0.08 -0.04 2.98 3.00 1sn1A1 TYR 35 HD2 0.10 0.07 -0.36 -0.04 7.15 6.91 1sn1A1 TYR 35 HE2 0.00 0.00 -0.14 -0.04 6.85 6.68 1sn1A1 CYS 36 H 0.30 0.08 0.10 -0.55 8.50 8.43 1sn1A1 CYS 36 HA 0.23 0.22 0.72 -0.75 4.58 4.99 1sn1A1 CYS 36 HB2 0.21 -0.03 -0.36 -0.04 2.97 2.75 1sn1A1 CYS 36 HB3 0.20 -0.00 -0.17 -0.04 2.97 2.96 1sn1A1 GLN 37 H 0.30 0.77 0.28 -0.55 8.47 9.28 1sn1A1 GLN 37 HA 0.28 0.08 0.93 -0.75 4.36 4.90 1sn1A1 GLN 37 HB2 0.17 -0.03 -0.18 -0.04 2.15 2.07 1sn1A1 GLN 37 HB3 0.24 0.06 0.03 -0.04 2.02 2.31 1sn1A1 GLN 37 HG2 -0.36 -0.04 -0.13 -0.04 2.40 1.83 1sn1A1 GLN 37 HG3 0.18 0.10 -0.46 -0.04 2.39 2.16 1sn1A1 GLN 37 HE21 0.13 -0.09 0.05 -0.04 6.97 7.02 1sn1A1 GLN 37 HE22 0.18 0.67 0.09 -0.04 7.69 8.58 1sn1A1 TRP 38 H 0.39 0.12 0.13 -0.55 7.97 8.06 1sn1A1 TRP 38 HA 0.11 0.20 0.52 -0.75 4.62 4.69 1sn1A1 TRP 38 HB2 0.06 -0.01 0.01 -0.04 3.23 3.26 1sn1A1 TRP 38 HB3 0.05 -0.02 0.10 -0.04 3.23 3.32 1sn1A1 TRP 38 HD1 0.04 -0.03 -0.15 -0.04 7.22 7.04 1sn1A1 TRP 38 HE1 0.01 0.03 -0.07 -0.04 10.20 10.14 1sn1A1 TRP 38 HE3 0.01 0.02 -0.14 -0.04 7.59 7.44 1sn1A1 TRP 38 HZ2 -0.00 0.05 -0.03 -0.04 7.44 7.42 1sn1A1 TRP 38 HZ3 -0.01 0.03 -0.03 -0.04 7.13 7.08 1sn1A1 TRP 38 HH2 -0.01 0.02 0.00 -0.04 7.19 7.16 1sn1A1 VAL 39 H -0.74 0.90 0.28 -0.55 8.24 8.13 1sn1A1 VAL 39 HA -0.68 0.13 0.76 -0.75 4.13 3.59 1sn1A1 VAL 39 HB 0.03 0.10 -0.08 -0.04 2.12 2.12 1sn1A1 VAL 39 HG13 -0.22 -0.00 0.01 -0.04 0.97 0.72 1sn1A1 VAL 39 HG23 -0.60 -0.07 -0.17 -0.04 0.95 0.07 1sn1A1 GLY 40 H -1.23 0.20 0.09 -0.55 8.43 6.94 1sn1A1 GLY 40 HA2 -0.56 0.07 0.41 -0.51 4.01 3.43 1sn1A1 GLY 40 HA3 -0.38 0.07 0.37 -0.51 4.01 3.56 1sn1A1 LYS 41 H -0.43 0.07 -0.07 -0.55 8.42 7.43 1sn1A1 LYS 41 HA -0.20 0.08 0.33 -0.75 4.32 3.77 1sn1A1 LYS 41 HB2 -0.32 0.06 0.09 -0.04 1.87 1.65 1sn1A1 LYS 41 HB3 -0.30 -0.03 0.09 -0.04 1.79 1.51 1sn1A1 LYS 41 HG2 -1.16 -0.11 -0.11 -0.04 1.46 0.04 1sn1A1 LYS 41 HG3 -1.90 0.08 -0.15 -0.04 1.46 -0.55 1sn1A1 LYS 41 HD2 -0.30 -0.01 0.02 -0.04 1.69 1.35 1sn1A1 LYS 41 HD3 -0.40 -0.04 -0.01 -0.04 1.68 1.18 1sn1A1 LYS 41 HE2 -0.21 0.02 -0.04 -0.04 2.99 2.71 1sn1A1 LYS 41 HE3 -0.11 -0.00 -0.02 -0.04 2.99 2.82 1sn1A1 TYR 42 H -0.45 0.06 -0.62 -0.55 8.29 6.74 1sn1A1 TYR 42 HA -0.13 0.22 0.88 -0.75 4.56 4.77 1sn1A1 TYR 42 HB2 -0.36 0.03 -0.14 -0.04 3.06 2.55 1sn1A1 TYR 42 HB3 -0.21 -0.03 0.05 -0.04 2.98 2.75 1sn1A1 TYR 42 HD2 -0.36 0.13 -0.17 -0.04 7.15 6.71 1sn1A1 TYR 42 HE2 0.02 0.01 -0.10 -0.04 6.85 6.73 1sn1A1 GLY 43 H -0.36 0.93 0.32 -0.55 8.43 8.77 1sn1A1 GLY 43 HA2 -0.08 -0.04 0.34 -0.51 4.01 3.72 1sn1A1 GLY 43 HA3 0.02 0.09 0.64 -0.51 4.01 4.25 1sn1A1 ASN 44 H 0.14 0.12 0.19 -0.55 8.53 8.44 1sn1A1 ASN 44 HA 0.18 0.21 0.84 -0.75 4.76 5.24 1sn1A1 ASN 44 HB2 0.16 -0.04 0.22 -0.04 2.88 3.17 1sn1A1 ASN 44 HB3 0.20 -0.00 -0.13 -0.04 2.79 2.81 1sn1A1 ASN 44 HD21 0.16 -0.06 0.03 -0.04 7.03 7.12 1sn1A1 ASN 44 HD22 0.15 0.29 0.17 -0.04 7.74 8.31 1sn1A1 GLY 45 H 0.25 0.64 0.26 -0.55 8.43 9.03 1sn1A1 GLY 45 HA2 0.16 0.34 0.74 -0.51 4.01 4.74 1sn1A1 GLY 45 HA3 0.08 0.01 0.16 -0.51 4.01 3.74 1sn1A1 CYS 46 H 0.25 0.31 0.22 -0.55 8.50 8.73 1sn1A1 CYS 46 HA 0.18 0.09 0.71 -0.75 4.58 4.80 1sn1A1 CYS 46 HB2 0.06 -0.00 0.18 -0.04 2.97 3.16 1sn1A1 CYS 46 HB3 -0.04 0.04 -0.05 -0.04 2.97 2.89 1sn1A1 TRP 47 H 0.07 0.70 0.42 -0.55 7.97 8.61 1sn1A1 TRP 47 HA -0.29 0.17 0.76 -0.75 4.62 4.51 1sn1A1 TRP 47 HB2 -0.45 0.02 -0.06 -0.04 3.23 2.70 1sn1A1 TRP 47 HB3 -0.82 -0.05 0.11 -0.04 3.23 2.42 1sn1A1 TRP 47 HD1 -0.65 -0.09 -0.30 -0.04 7.22 6.14 1sn1A1 TRP 47 HE1 -0.08 -0.04 -0.15 -0.04 10.20 9.89 1sn1A1 TRP 47 HE3 -2.01 0.02 -0.20 -0.04 7.59 5.35 1sn1A1 TRP 47 HZ2 -0.09 -0.00 -0.16 -0.04 7.44 7.15 1sn1A1 TRP 47 HZ3 -0.42 0.01 -0.06 -0.04 7.13 6.61 1sn1A1 TRP 47 HH2 -0.10 0.05 -0.07 -0.04 7.19 7.03 1sn1A1 CYS 48 H -0.72 0.83 0.40 -0.55 8.50 8.46 1sn1A1 CYS 48 HA -0.23 0.17 1.14 -0.75 4.58 4.91 1sn1A1 CYS 48 HB2 -0.32 0.03 0.07 -0.04 2.97 2.71 1sn1A1 CYS 48 HB3 -0.20 0.07 -0.01 -0.04 2.97 2.79 1sn1A1 ILE 49 H -0.10 0.66 0.32 -0.55 8.25 8.58 1sn1A1 ILE 49 HA -0.09 0.07 0.86 -0.75 4.18 4.26 1sn1A1 ILE 49 HB 0.04 -0.00 0.05 -0.04 1.89 1.94 1sn1A1 ILE 49 HG12 0.23 0.02 -0.10 -0.04 1.49 1.60 1sn1A1 ILE 49 HG13 0.24 -0.02 -0.20 -0.04 1.21 1.19 1sn1A1 ILE 49 HG23 0.04 -0.00 -0.16 -0.04 0.93 0.77 1sn1A1 ILE 49 HD13 0.22 0.00 -0.09 -0.04 0.88 0.97 1sn1A1 GLU 50 H -0.07 0.12 -0.02 -0.55 8.60 8.08 1sn1A1 GLU 50 HA -0.05 0.03 0.19 -0.75 4.29 3.71 1sn1A1 GLU 50 HB2 -0.03 -0.01 0.01 -0.04 2.09 2.02 1sn1A1 GLU 50 HB3 -0.03 0.09 0.21 -0.04 1.99 2.22 1sn1A1 GLU 50 HG2 -0.01 0.05 -0.03 -0.04 2.34 2.31 1sn1A1 GLU 50 HG3 -0.00 -0.10 -0.19 -0.04 2.34 2.01 1sn1A1 LEU 51 H -0.15 0.52 -0.04 -0.55 8.37 8.15 1sn1A1 LEU 51 HA -0.10 0.13 0.42 -0.75 4.35 4.04 1sn1A1 LEU 51 HB2 -0.21 -0.00 0.03 -0.04 1.64 1.41 1sn1A1 LEU 51 HB3 -0.14 0.07 -0.11 -0.04 1.64 1.42 1sn1A1 LEU 51 HG -0.20 -0.15 -0.08 -0.04 1.64 1.17 1sn1A1 LEU 51 HD13 -0.14 0.02 -0.19 -0.04 0.93 0.57 1sn1A1 LEU 51 HD23 -0.11 0.01 -0.05 -0.04 0.89 0.69 1sn1A1 PRO 52 HA -0.05 0.03 0.44 -0.51 4.44 4.36 1sn1A1 PRO 52 HB2 -0.04 -0.05 0.04 -0.04 2.28 2.19 1sn1A1 PRO 52 HB3 -0.04 -0.04 0.12 -0.04 2.02 2.03 1sn1A1 PRO 52 HG2 -0.05 0.09 0.14 -0.04 2.03 2.18 1sn1A1 PRO 52 HG3 -0.04 0.08 0.12 -0.04 2.03 2.15 1sn1A1 PRO 52 HD2 -0.07 0.18 0.14 -0.04 3.68 3.88 1sn1A1 PRO 52 HD3 -0.07 0.23 -0.07 -0.04 3.65 3.71 1sn1A1 ASP 53 H -0.03 0.14 0.17 -0.55 8.40 8.13 1sn1A1 ASP 53 HA -0.04 0.13 0.29 -0.75 4.63 4.26 1sn1A1 ASP 53 HB2 -0.02 -0.08 0.10 -0.04 2.71 2.66 1sn1A1 ASP 53 HB3 -0.02 -0.01 -0.02 -0.04 2.70 2.61 1sn1A1 ASN 54 H -0.03 0.01 -0.30 -0.55 8.53 7.66 1sn1A1 ASN 54 HA -0.02 0.12 0.43 -0.75 4.76 4.54 1sn1A1 ASN 54 HB2 -0.02 0.01 0.06 -0.04 2.88 2.88 1sn1A1 ASN 54 HB3 -0.02 -0.04 0.03 -0.04 2.79 2.73 1sn1A1 ASN 54 HD21 -0.03 0.02 -0.07 -0.04 7.03 6.92 1sn1A1 ASN 54 HD22 -0.03 0.06 -0.29 -0.04 7.74 7.45 1sn1A1 VAL 55 H -0.04 0.41 -0.47 -0.55 8.24 7.59 1sn1A1 VAL 55 HA -0.03 0.08 0.67 -0.75 4.13 4.10 1sn1A1 VAL 55 HB -0.07 0.10 0.02 -0.04 2.12 2.13 1sn1A1 VAL 55 HG13 -0.06 0.02 -0.04 -0.04 0.97 0.84 1sn1A1 VAL 55 HG23 -0.05 -0.01 0.01 -0.04 0.95 0.86 1sn1A1 PRO 56 HA -0.02 0.03 0.41 -0.51 4.44 4.34 1sn1A1 PRO 56 HB2 -0.01 0.04 -0.01 -0.04 2.28 2.27 1sn1A1 PRO 56 HB3 -0.01 -0.03 0.03 -0.04 2.02 1.97 1sn1A1 PRO 56 HG2 -0.01 0.01 0.09 -0.04 2.03 2.08 1sn1A1 PRO 56 HG3 -0.01 0.03 0.08 -0.04 2.03 2.09 1sn1A1 PRO 56 HD2 -0.02 0.07 0.24 -0.04 3.68 3.93 1sn1A1 PRO 56 HD3 -0.02 0.28 0.34 -0.04 3.65 4.21 1sn1A1 ILE 57 H -0.03 0.15 0.15 -0.55 8.25 7.98 1sn1A1 ILE 57 HA -0.03 0.21 0.96 -0.75 4.18 4.55 1sn1A1 ILE 57 HB -0.06 -0.03 0.04 -0.04 1.89 1.80 1sn1A1 ILE 57 HG12 -0.03 0.00 -0.04 -0.04 1.49 1.37 1sn1A1 ILE 57 HG13 -0.02 -0.03 -0.42 -0.04 1.21 0.71 1sn1A1 ILE 57 HG23 -0.10 0.04 -0.30 -0.04 0.93 0.53 1sn1A1 ILE 57 HD13 -0.03 -0.01 -0.10 -0.04 0.88 0.69 1sn1A1 ARG 58 H 0.01 0.44 0.08 -0.55 8.46 8.44 1sn1A1 ARG 58 HA -0.09 0.02 0.36 -0.75 4.34 3.87 1sn1A1 ARG 58 HB2 -0.13 0.03 -0.15 -0.04 1.90 1.61 1sn1A1 ARG 58 HB3 0.02 -0.10 0.06 -0.04 1.80 1.73 1sn1A1 ARG 58 HG2 -1.13 -0.10 -0.15 -0.04 1.67 0.24 1sn1A1 ARG 58 HG3 -0.54 0.09 -0.30 -0.04 1.67 0.89 1sn1A1 ARG 58 HD2 -0.26 0.05 -0.21 -0.04 3.22 2.77 1sn1A1 ARG 58 HD3 -0.31 -0.12 -0.48 -0.04 3.22 2.27 1sn1A1 VAL 59 H -0.04 0.21 0.13 -0.55 8.24 7.99 1sn1A1 VAL 59 HA 0.06 0.15 0.76 -0.75 4.13 4.35 1sn1A1 VAL 59 HB 0.04 0.02 0.10 -0.04 2.12 2.23 1sn1A1 VAL 59 HG13 0.02 0.01 -0.16 -0.04 0.97 0.80 1sn1A1 VAL 59 HG23 0.01 0.03 -0.08 -0.04 0.95 0.87 1sn1A1 PRO 60 HA 0.17 0.05 0.44 -0.51 4.44 4.58 1sn1A1 PRO 60 HB2 0.06 0.01 0.03 -0.04 2.28 2.33 1sn1A1 PRO 60 HB3 0.08 -0.01 0.08 -0.04 2.02 2.13 1sn1A1 PRO 60 HG2 0.06 0.02 0.07 -0.04 2.03 2.14 1sn1A1 PRO 60 HG3 0.12 0.02 0.05 -0.04 2.03 2.18 1sn1A1 PRO 60 HD2 0.05 0.10 0.17 -0.04 3.68 3.96 1sn1A1 PRO 60 HD3 0.08 0.12 0.19 -0.04 3.65 4.00 1sn1A1 GLY 61 H 0.11 0.12 0.22 -0.55 8.43 8.33 1sn1A1 GLY 61 HA2 0.04 -0.06 0.34 -0.51 4.01 3.82 1sn1A1 GLY 61 HA3 0.04 0.24 0.88 -0.51 4.01 4.66 1sn1A1 LYS 62 H 0.03 0.10 0.15 -0.55 8.42 8.14 1sn1A1 LYS 62 HA 0.05 0.10 0.67 -0.75 4.32 4.38 1sn1A1 LYS 62 HB2 0.01 -0.04 0.05 -0.04 1.87 1.86 1sn1A1 LYS 62 HB3 -0.02 -0.05 0.14 -0.04 1.79 1.83 1sn1A1 LYS 62 HG2 -0.01 -0.08 -0.16 -0.04 1.46 1.17 1sn1A1 LYS 62 HG3 0.08 0.32 -0.36 -0.04 1.46 1.46 1sn1A1 LYS 62 HD2 0.02 -0.03 0.02 -0.04 1.69 1.66 1sn1A1 LYS 62 HD3 -0.00 -0.07 -0.00 -0.04 1.68 1.56 1sn1A1 LYS 62 HE2 0.03 -0.06 -0.00 -0.04 2.99 2.92 1sn1A1 LYS 62 HE3 0.04 0.21 0.06 -0.04 2.99 3.26 1sn1A1 CYS 63 H 0.04 0.07 0.27 -0.55 8.50 8.33 1sn1A1 CYS 63 HA 0.02 0.38 0.49 -0.75 4.58 4.71 1sn1A1 CYS 63 HB2 -0.07 0.18 0.22 -0.04 2.97 3.26 1sn1A1 CYS 63 HB3 -0.01 -0.10 0.24 -0.04 2.97 3.06 1sn1A1 HIS 64 H -0.18 0.51 0.19 -0.55 8.41 8.39 1sn1A1 HIS 64 HA 0.01 0.13 0.46 -0.75 4.63 4.48 1sn1A1 HIS 64 HB2 0.01 -0.04 0.04 -0.04 3.26 3.22 1sn1A1 HIS 64 HB3 0.00 0.10 -0.32 -0.04 3.20 2.94 1sn1A1 HIS 64 HD2 -0.04 -0.03 0.02 -0.04 6.97 6.86 1sn1A1 HIS 64 HE1 -0.01 -0.02 -0.02 -0.04 7.75 7.65