============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 9 rings ring int. center anis. iso. TYR 5 0.840 6.346 3.338 -3.576 -99.200 -91.000 TYR 14 0.840 -3.966 -0.422 -3.023 -99.200 -91.000 PHE 15 1.000 3.657 -8.251 -2.231 -99.200 -91.000 TYR 21 0.840 -2.092 -5.705 -8.181 -99.200 -91.000 TYR 35 0.840 6.618 2.776 -11.990 -99.200 -91.000 TRP 38 1.040 9.050 -7.199 -8.593 -99.200 -91.000 TRP6 38 1.020 7.953 -6.390 -10.512 -99.200 -91.000 TYR 42 0.840 6.939 2.408 2.190 -99.200 -91.000 TYR 47 0.840 6.149 6.140 -8.016 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1snbA1 GLY 1 HA2 -0.03 -0.10 0.03 -0.51 4.01 3.40 1snbA1 GLY 1 HA3 -0.03 0.07 -0.23 -0.51 4.01 3.31 1snbA1 ARG 2 H -0.05 0.77 -0.00 -0.55 8.46 8.62 1snbA1 ARG 2 HA -0.04 0.15 0.81 -0.75 4.34 4.50 1snbA1 ARG 2 HB2 -0.05 0.06 -0.03 -0.04 1.90 1.84 1snbA1 ARG 2 HB3 -0.08 -0.01 -0.15 -0.04 1.80 1.51 1snbA1 ARG 2 HG2 -0.05 -0.05 -0.04 -0.04 1.67 1.49 1snbA1 ARG 2 HG3 -0.03 0.00 -0.06 -0.04 1.67 1.54 1snbA1 ARG 2 HD2 -0.04 0.08 -0.12 -0.04 3.22 3.10 1snbA1 ARG 2 HD3 -0.05 -0.03 -0.14 -0.04 3.22 2.95 1snbA1 ASP 3 H -0.06 0.21 0.15 -0.55 8.40 8.15 1snbA1 ASP 3 HA -0.20 0.31 1.07 -0.75 4.63 5.05 1snbA1 ASP 3 HB2 0.00 0.00 0.21 -0.04 2.71 2.89 1snbA1 ASP 3 HB3 0.06 -0.01 0.04 -0.04 2.70 2.76 1snbA1 ALA 4 H -0.49 0.51 0.25 -0.55 8.40 8.13 1snbA1 ALA 4 HA -0.41 0.06 0.48 -0.75 4.34 3.72 1snbA1 ALA 4 HB3 -0.11 0.04 -0.07 -0.04 1.41 1.23 1snbA1 TYR 5 H -0.02 0.15 0.16 -0.55 8.29 8.02 1snbA1 TYR 5 HA -0.17 0.14 0.84 -0.75 4.56 4.61 1snbA1 TYR 5 HB2 0.04 -0.06 0.19 -0.04 3.06 3.19 1snbA1 TYR 5 HB3 0.02 0.10 0.03 -0.04 2.98 3.08 1snbA1 TYR 5 HD2 0.19 0.17 -0.22 -0.04 7.15 7.25 1snbA1 TYR 5 HE2 0.14 0.03 -0.05 -0.04 6.85 6.93 1snbA1 ILE 6 H -0.08 0.11 0.26 -0.55 8.25 7.98 1snbA1 ILE 6 HA -0.11 0.24 0.40 -0.75 4.18 3.96 1snbA1 ILE 6 HB -0.35 -0.09 -0.39 -0.04 1.89 1.01 1snbA1 ILE 6 HG12 -0.27 0.05 -0.02 -0.04 1.49 1.21 1snbA1 ILE 6 HG13 -0.18 -0.01 0.11 -0.04 1.21 1.08 1snbA1 ILE 6 HG23 -0.32 0.04 -0.05 -0.04 0.93 0.55 1snbA1 ILE 6 HD13 -0.54 -0.03 -0.13 -0.04 0.88 0.14 1snbA1 ALA 7 H -0.01 0.53 -0.01 -0.55 8.40 8.37 1snbA1 ALA 7 HA 0.14 0.19 0.66 -0.75 4.34 4.57 1snbA1 ALA 7 HB3 -0.01 -0.04 -0.48 -0.04 1.41 0.83 1snbA1 ASP 8 H 0.07 0.52 0.15 -0.55 8.40 8.60 1snbA1 ASP 8 HA 0.18 0.21 0.73 -0.75 4.63 5.00 1snbA1 ASP 8 HB2 -0.03 -0.13 0.22 -0.04 2.71 2.73 1snbA1 ASP 8 HB3 -0.18 0.08 0.08 -0.04 2.70 2.64 1snbA1 SER 9 H 0.00 0.15 0.15 -0.55 8.46 8.22 1snbA1 SER 9 HA 0.00 0.22 0.31 -0.75 4.49 4.27 1snbA1 SER 9 HB2 -0.00 -0.02 0.14 -0.04 3.95 4.03 1snbA1 SER 9 HB3 -0.00 0.05 0.12 -0.04 3.93 4.05 1snbA1 GLU 10 H -0.03 -0.02 -0.33 -0.55 8.60 7.68 1snbA1 GLU 10 HA -0.02 0.28 0.74 -0.75 4.29 4.54 1snbA1 GLU 10 HB2 -0.04 -0.08 0.05 -0.04 2.09 1.98 1snbA1 GLU 10 HB3 -0.04 0.02 0.12 -0.04 1.99 2.05 1snbA1 GLU 10 HG2 -0.02 0.07 -0.06 -0.04 2.34 2.29 1snbA1 GLU 10 HG3 -0.02 -0.03 -0.02 -0.04 2.34 2.23 1snbA1 ASN 11 H -0.02 0.31 -0.48 -0.55 8.53 7.80 1snbA1 ASN 11 HA -0.04 0.11 0.21 -0.75 4.76 4.28 1snbA1 ASN 11 HB2 -0.03 -0.00 -0.01 -0.04 2.88 2.80 1snbA1 ASN 11 HB3 -0.04 0.16 0.25 -0.04 2.79 3.11 1snbA1 ASN 11 HD21 -0.05 0.20 -0.02 -0.04 7.03 7.13 1snbA1 ASN 11 HD22 -0.03 0.17 0.09 -0.04 7.74 7.92 1snbA1 CYS 12 H -0.05 -0.00 -0.24 -0.55 8.50 7.66 1snbA1 CYS 12 HA -0.11 0.08 0.86 -0.75 4.58 4.66 1snbA1 CYS 12 HB2 -0.08 -0.04 0.03 -0.04 2.97 2.84 1snbA1 CYS 12 HB3 -0.07 -0.08 0.11 -0.04 2.97 2.89 1snbA1 THR 13 H -0.12 0.03 0.06 -0.55 8.28 7.71 1snbA1 THR 13 HA 0.01 0.34 0.44 -0.75 4.39 4.42 1snbA1 THR 13 HB -0.04 -0.08 0.03 -0.04 4.32 4.18 1snbA1 THR 13 HG23 -0.31 0.03 -0.08 -0.04 1.22 0.83 1snbA1 TYR 14 H 0.16 0.21 0.04 -0.55 8.29 8.15 1snbA1 TYR 14 HA 0.04 0.15 0.75 -0.75 4.56 4.75 1snbA1 TYR 14 HB2 -0.05 -0.01 0.14 -0.04 3.06 3.10 1snbA1 TYR 14 HB3 -0.03 -0.00 0.06 -0.04 2.98 2.96 1snbA1 TYR 14 HD2 -0.04 0.01 -0.28 -0.04 7.15 6.80 1snbA1 TYR 14 HE2 -0.02 0.03 -0.32 -0.04 6.85 6.49 1snbA1 PHE 15 H 0.15 0.16 -0.09 -0.55 8.34 8.00 1snbA1 PHE 15 HA -0.02 0.35 0.58 -0.75 4.62 4.78 1snbA1 PHE 15 HB2 -0.04 -0.02 0.11 -0.04 3.15 3.16 1snbA1 PHE 15 HB3 -0.04 -0.03 0.08 -0.04 3.06 3.04 1snbA1 PHE 15 HD2 -0.05 0.01 -0.05 -0.04 7.28 7.15 1snbA1 PHE 15 HE2 -0.04 -0.07 -0.01 -0.04 7.38 7.22 1snbA1 PHE 15 HZ -0.02 -0.01 0.00 -0.04 7.32 7.25 1snbA1 CYS 16 H -0.85 0.32 0.04 -0.55 8.50 7.47 1snbA1 CYS 16 HA -0.12 0.24 1.04 -0.75 4.58 4.98 1snbA1 CYS 16 HB2 -0.09 -0.11 -0.12 -0.04 2.97 2.61 1snbA1 CYS 16 HB3 0.03 0.11 -0.20 -0.04 2.97 2.87 1snbA1 GLY 17 H -0.26 0.14 0.15 -0.55 8.43 7.91 1snbA1 GLY 17 HA2 -0.21 0.19 0.62 -0.51 4.01 4.10 1snbA1 GLY 17 HA3 -0.09 0.06 0.28 -0.51 4.01 3.74 1snbA1 SER 18 H -0.11 0.09 0.04 -0.55 8.46 7.93 1snbA1 SER 18 HA 0.28 0.16 0.46 -0.75 4.49 4.64 1snbA1 SER 18 HB2 0.24 -0.01 0.16 -0.04 3.95 4.30 1snbA1 SER 18 HB3 0.18 0.26 -0.22 -0.04 3.93 4.11 1snbA1 ASN 19 H 0.32 0.26 0.18 -0.55 8.53 8.74 1snbA1 ASN 19 HA 0.15 -0.06 0.50 -0.75 4.76 4.59 1snbA1 ASN 19 HB2 0.19 0.08 0.22 -0.04 2.88 3.33 1snbA1 ASN 19 HB3 0.16 0.10 0.09 -0.04 2.79 3.11 1snbA1 ASN 19 HD21 0.23 0.08 0.08 -0.04 7.03 7.38 1snbA1 ASN 19 HD22 0.14 0.06 0.08 -0.04 7.74 7.97 1snbA1 PRO 20 HA 0.07 0.12 0.39 -0.51 4.44 4.51 1snbA1 PRO 20 HB2 0.10 0.00 -0.07 -0.04 2.28 2.28 1snbA1 PRO 20 HB3 0.07 0.11 0.03 -0.04 2.02 2.19 1snbA1 PRO 20 HG2 0.08 0.08 0.05 -0.04 2.03 2.21 1snbA1 PRO 20 HG3 0.07 0.11 0.08 -0.04 2.03 2.25 1snbA1 PRO 20 HD2 0.14 0.02 0.14 -0.04 3.68 3.95 1snbA1 PRO 20 HD3 0.12 0.16 0.16 -0.04 3.65 4.05 1snbA1 TYR 21 H 0.19 0.08 -0.63 -0.55 8.29 7.38 1snbA1 TYR 21 HA 0.01 0.10 0.44 -0.75 4.56 4.36 1snbA1 TYR 21 HB2 -0.00 -0.03 0.04 -0.04 3.06 3.03 1snbA1 TYR 21 HB3 -0.04 0.26 0.15 -0.04 2.98 3.31 1snbA1 TYR 21 HD2 -0.05 -0.07 0.04 -0.04 7.15 7.03 1snbA1 TYR 21 HE2 0.02 0.18 -0.06 -0.04 6.85 6.96 1snbA1 CYS 22 H 0.02 0.33 -0.08 -0.55 8.50 8.23 1snbA1 CYS 22 HA -0.35 0.02 0.25 -0.75 4.58 3.75 1snbA1 CYS 22 HB2 0.00 0.00 -0.15 -0.04 2.97 2.78 1snbA1 CYS 22 HB3 -0.09 0.01 -0.15 -0.04 2.97 2.69 1snbA1 ASN 23 H 0.00 0.34 -0.30 -0.55 8.53 8.03 1snbA1 ASN 23 HA -0.01 -0.00 0.28 -0.75 4.76 4.27 1snbA1 ASN 23 HB2 0.05 0.05 0.08 -0.04 2.88 3.02 1snbA1 ASN 23 HB3 0.03 0.03 0.06 -0.04 2.79 2.86 1snbA1 ASN 23 HD21 0.01 0.09 0.05 -0.04 7.03 7.13 1snbA1 ASN 23 HD22 0.01 0.02 -0.15 -0.04 7.74 7.58 1snbA1 ASP 24 H -0.07 0.39 -0.51 -0.55 8.40 7.66 1snbA1 ASP 24 HA -0.03 0.08 0.42 -0.75 4.63 4.35 1snbA1 ASP 24 HB2 -0.05 0.07 0.24 -0.04 2.71 2.92 1snbA1 ASP 24 HB3 -0.01 -0.04 0.03 -0.04 2.70 2.64 1snbA1 VAL 25 H -0.25 0.43 0.05 -0.55 8.24 7.93 1snbA1 VAL 25 HA -0.13 0.04 0.21 -0.75 4.13 3.50 1snbA1 VAL 25 HB -0.41 -0.02 0.04 -0.04 2.12 1.69 1snbA1 VAL 25 HG13 -0.52 0.00 -0.19 -0.04 0.97 0.22 1snbA1 VAL 25 HG23 -0.11 0.00 -0.00 -0.04 0.95 0.80 1snbA1 CYS 26 H -0.19 0.38 -0.41 -0.55 8.50 7.74 1snbA1 CYS 26 HA -0.19 0.02 0.29 -0.75 4.58 3.95 1snbA1 CYS 26 HB2 -0.10 0.13 -0.12 -0.04 2.97 2.84 1snbA1 CYS 26 HB3 -0.10 0.11 -0.16 -0.04 2.97 2.77 1snbA1 THR 27 H -0.07 0.40 -0.29 -0.55 8.28 7.76 1snbA1 THR 27 HA -0.05 0.15 0.21 -0.75 4.39 3.95 1snbA1 THR 27 HB -0.03 0.26 0.22 -0.04 4.32 4.73 1snbA1 THR 27 HG23 -0.02 -0.02 -0.11 -0.04 1.22 1.02 1snbA1 GLU 28 H -0.06 0.59 -0.17 -0.55 8.60 8.42 1snbA1 GLU 28 HA -0.03 0.05 0.36 -0.75 4.29 3.92 1snbA1 GLU 28 HB2 -0.04 0.05 0.00 -0.04 2.09 2.06 1snbA1 GLU 28 HB3 -0.02 -0.06 0.10 -0.04 1.99 1.97 1snbA1 GLU 28 HG2 -0.02 -0.04 -0.01 -0.04 2.34 2.23 1snbA1 GLU 28 HG3 -0.03 0.32 0.05 -0.04 2.34 2.64 1snbA1 ASN 29 H -0.08 0.35 -0.67 -0.55 8.53 7.58 1snbA1 ASN 29 HA -0.06 0.09 0.70 -0.75 4.76 4.74 1snbA1 ASN 29 HB2 -0.14 0.13 0.15 -0.04 2.88 2.99 1snbA1 ASN 29 HB3 -0.10 -0.07 0.17 -0.04 2.79 2.75 1snbA1 ASN 29 HD21 -0.10 -0.16 -0.06 -0.04 7.03 6.67 1snbA1 ASN 29 HD22 -0.13 0.59 0.06 -0.04 7.74 8.22 1snbA1 GLY 30 H -0.05 0.47 -0.31 -0.55 8.43 8.00 1snbA1 GLY 30 HA2 -0.03 -0.01 0.33 -0.51 4.01 3.79 1snbA1 GLY 30 HA3 -0.04 0.03 0.76 -0.51 4.01 4.26 1snbA1 ALA 31 H -0.07 0.42 -0.05 -0.55 8.40 8.15 1snbA1 ALA 31 HA -0.06 0.17 0.07 -0.75 4.34 3.76 1snbA1 ALA 31 HB3 -0.08 -0.08 -0.32 -0.04 1.41 0.90 1snbA1 LYS 32 H -0.03 0.60 0.26 -0.55 8.42 8.70 1snbA1 LYS 32 HA -0.01 0.13 0.79 -0.75 4.32 4.48 1snbA1 LYS 32 HB2 0.00 -0.03 0.15 -0.04 1.87 1.95 1snbA1 LYS 32 HB3 0.00 -0.10 0.08 -0.04 1.79 1.74 1snbA1 LYS 32 HG2 -0.01 0.18 0.11 -0.04 1.46 1.70 1snbA1 LYS 32 HG3 -0.00 -0.09 0.02 -0.04 1.46 1.35 1snbA1 LYS 32 HD2 -0.00 -0.10 0.05 -0.04 1.69 1.60 1snbA1 LYS 32 HD3 -0.01 0.09 0.07 -0.04 1.68 1.79 1snbA1 LYS 32 HE2 -0.01 0.15 0.03 -0.04 2.99 3.12 1snbA1 LYS 32 HE3 -0.01 -0.06 0.02 -0.04 2.99 2.91 1snbA1 SER 33 H -0.01 0.29 0.24 -0.55 8.46 8.43 1snbA1 SER 33 HA 0.01 0.18 0.59 -0.75 4.49 4.51 1snbA1 SER 33 HB2 0.08 -0.10 0.15 -0.04 3.95 4.04 1snbA1 SER 33 HB3 0.04 0.13 -0.09 -0.04 3.93 3.96 1snbA1 GLY 34 H 0.08 0.39 0.24 -0.55 8.43 8.60 1snbA1 GLY 34 HA2 -0.01 0.14 0.63 -0.51 4.01 4.25 1snbA1 GLY 34 HA3 -0.06 0.09 0.29 -0.51 4.01 3.82 1snbA1 TYR 35 H -0.19 0.54 0.30 -0.55 8.29 8.39 1snbA1 TYR 35 HA 0.04 0.09 0.58 -0.75 4.56 4.51 1snbA1 TYR 35 HB2 0.10 -0.07 0.14 -0.04 3.06 3.20 1snbA1 TYR 35 HB3 0.07 0.13 -0.09 -0.04 2.98 3.04 1snbA1 TYR 35 HD2 0.08 0.07 -0.33 -0.04 7.15 6.93 1snbA1 TYR 35 HE2 -0.02 0.01 -0.12 -0.04 6.85 6.67 1snbA1 CYS 36 H 0.26 0.14 0.11 -0.55 8.50 8.46 1snbA1 CYS 36 HA -0.07 0.16 0.62 -0.75 4.58 4.54 1snbA1 CYS 36 HB2 -0.20 0.07 -0.25 -0.04 2.97 2.55 1snbA1 CYS 36 HB3 -0.33 -0.06 -0.14 -0.04 2.97 2.40 1snbA1 GLN 37 H 0.05 0.76 0.18 -0.55 8.47 8.91 1snbA1 GLN 37 HA 0.33 0.18 0.93 -0.75 4.36 5.04 1snbA1 GLN 37 HB2 0.24 -0.01 0.03 -0.04 2.15 2.37 1snbA1 GLN 37 HB3 0.39 -0.00 0.25 -0.04 2.02 2.61 1snbA1 GLN 37 HG2 0.20 -0.05 0.00 -0.04 2.40 2.51 1snbA1 GLN 37 HG3 0.22 0.06 -0.10 -0.04 2.39 2.52 1snbA1 GLN 37 HE21 0.15 -0.05 0.01 -0.04 6.97 7.04 1snbA1 GLN 37 HE22 0.18 0.25 -0.07 -0.04 7.69 8.01 1snbA1 TRP 38 H 0.65 0.18 -0.12 -0.55 7.97 8.12 1snbA1 TRP 38 HA 0.01 -0.03 0.45 -0.75 4.62 4.29 1snbA1 TRP 38 HB2 0.03 0.03 0.03 -0.04 3.23 3.28 1snbA1 TRP 38 HB3 0.03 0.04 -0.06 -0.04 3.23 3.20 1snbA1 TRP 38 HD1 0.02 -0.00 0.03 -0.04 7.22 7.23 1snbA1 TRP 38 HE1 0.01 0.06 0.01 -0.04 10.20 10.24 1snbA1 TRP 38 HE3 0.05 0.06 -0.05 -0.04 7.59 7.61 1snbA1 TRP 38 HZ2 0.01 0.23 -0.03 -0.04 7.44 7.62 1snbA1 TRP 38 HZ3 0.06 0.02 0.02 -0.04 7.13 7.19 1snbA1 TRP 38 HH2 0.04 -0.19 0.07 -0.04 7.19 7.06 1snbA1 ALA 39 H 0.21 0.04 -0.01 -0.55 8.40 8.09 1snbA1 ALA 39 HA 0.11 -0.02 0.28 -0.75 4.34 3.95 1snbA1 ALA 39 HB3 0.12 0.02 0.01 -0.04 1.41 1.52 1snbA1 GLY 40 H 0.07 0.28 -0.30 -0.55 8.43 7.94 1snbA1 GLY 40 HA2 0.06 0.24 0.83 -0.51 4.01 4.63 1snbA1 GLY 40 HA3 0.10 0.01 0.28 -0.51 4.01 3.88 1snbA1 ARG 41 H -0.02 0.15 0.12 -0.55 8.46 8.15 1snbA1 ARG 41 HA -0.22 0.08 0.27 -0.75 4.34 3.73 1snbA1 ARG 41 HB2 -0.14 -0.01 0.16 -0.04 1.90 1.87 1snbA1 ARG 41 HB3 -1.03 0.00 0.07 -0.04 1.80 0.81 1snbA1 ARG 41 HG2 -0.51 0.02 0.03 -0.04 1.67 1.17 1snbA1 ARG 41 HG3 -0.18 0.01 0.06 -0.04 1.67 1.52 1snbA1 ARG 41 HD2 -0.09 -0.00 -0.02 -0.04 3.22 3.07 1snbA1 ARG 41 HD3 -0.06 -0.01 -0.04 -0.04 3.22 3.07 1snbA1 TYR 42 H -0.27 0.03 -0.34 -0.55 8.29 7.16 1snbA1 TYR 42 HA -0.02 0.27 0.78 -0.75 4.56 4.84 1snbA1 TYR 42 HB2 -0.21 -0.05 -0.04 -0.04 3.06 2.72 1snbA1 TYR 42 HB3 -0.06 0.08 0.12 -0.04 2.98 3.07 1snbA1 TYR 42 HD2 -0.28 0.09 -0.09 -0.04 7.15 6.84 1snbA1 TYR 42 HE2 0.08 -0.01 -0.06 -0.04 6.85 6.81 1snbA1 GLY 43 H 0.00 0.63 -0.24 -0.55 8.43 8.27 1snbA1 GLY 43 HA2 0.08 0.00 0.30 -0.51 4.01 3.88 1snbA1 GLY 43 HA3 0.13 0.16 0.73 -0.51 4.01 4.52 1snbA1 ASN 44 H 0.07 0.14 0.17 -0.55 8.53 8.36 1snbA1 ASN 44 HA -0.20 0.18 0.56 -0.75 4.76 4.54 1snbA1 ASN 44 HB2 -1.05 -0.06 0.26 -0.04 2.88 1.98 1snbA1 ASN 44 HB3 -0.84 0.09 0.05 -0.04 2.79 2.05 1snbA1 ASN 44 HD21 -0.02 -0.03 0.07 -0.04 7.03 7.01 1snbA1 ASN 44 HD22 -0.64 0.34 0.15 -0.04 7.74 7.56 1snbA1 ALA 45 H -0.10 0.47 0.21 -0.55 8.40 8.43 1snbA1 ALA 45 HA -0.12 0.25 0.91 -0.75 4.34 4.62 1snbA1 ALA 45 HB3 -0.28 0.02 -0.18 -0.04 1.41 0.94 1snbA1 CYS 46 H 0.01 0.39 0.21 -0.55 8.50 8.56 1snbA1 CYS 46 HA -0.02 0.19 0.72 -0.75 4.58 4.71 1snbA1 CYS 46 HB2 -0.06 -0.01 0.16 -0.04 2.97 3.03 1snbA1 CYS 46 HB3 -0.14 0.03 -0.04 -0.04 2.97 2.78 1snbA1 TYR 47 H -0.08 0.81 0.44 -0.55 8.29 8.90 1snbA1 TYR 47 HA -0.12 0.15 0.87 -0.75 4.56 4.70 1snbA1 TYR 47 HB2 -0.32 0.02 -0.03 -0.04 3.06 2.70 1snbA1 TYR 47 HB3 -1.18 -0.09 0.11 -0.04 2.98 1.78 1snbA1 TYR 47 HD2 -0.95 -0.06 -0.25 -0.04 7.15 5.85 1snbA1 TYR 47 HE2 -0.29 -0.01 -0.15 -0.04 6.85 6.36 1snbA1 CYS 48 H -0.44 0.52 0.35 -0.55 8.50 8.38 1snbA1 CYS 48 HA -0.18 0.07 0.96 -0.75 4.58 4.68 1snbA1 CYS 48 HB2 -0.23 0.09 0.18 -0.04 2.97 2.96 1snbA1 CYS 48 HB3 -0.16 0.08 -0.02 -0.04 2.97 2.82 1snbA1 ILE 49 H -0.06 0.52 0.21 -0.55 8.25 8.37 1snbA1 ILE 49 HA -0.02 0.07 0.62 -0.75 4.18 4.09 1snbA1 ILE 49 HB 0.04 -0.11 0.01 -0.04 1.89 1.79 1snbA1 ILE 49 HG12 0.18 -0.03 -0.17 -0.04 1.49 1.43 1snbA1 ILE 49 HG13 0.20 0.01 -0.11 -0.04 1.21 1.27 1snbA1 ILE 49 HG23 0.05 0.01 -0.14 -0.04 0.93 0.81 1snbA1 ILE 49 HD13 0.33 0.01 -0.19 -0.04 0.88 0.99 1snbA1 ASP 50 H -0.06 0.23 0.05 -0.55 8.40 8.07 1snbA1 ASP 50 HA -0.04 0.04 -0.10 -0.75 4.63 3.78 1snbA1 ASP 50 HB2 -0.01 -0.08 -0.20 -0.04 2.71 2.38 1snbA1 ASP 50 HB3 -0.02 0.05 0.08 -0.04 2.70 2.78 1snbA1 LEU 51 H -0.10 0.52 0.03 -0.55 8.37 8.28 1snbA1 LEU 51 HA -0.07 0.18 0.30 -0.75 4.35 4.01 1snbA1 LEU 51 HB2 -0.10 0.07 -0.04 -0.04 1.64 1.53 1snbA1 LEU 51 HB3 -0.13 -0.14 -0.07 -0.04 1.64 1.26 1snbA1 LEU 51 HG -0.09 0.16 -0.18 -0.04 1.64 1.49 1snbA1 LEU 51 HD13 -0.15 -0.01 -0.07 -0.04 0.93 0.66 1snbA1 LEU 51 HD23 -0.13 -0.05 -0.03 -0.04 0.89 0.64 1snbA1 PRO 52 HA -0.03 0.02 0.47 -0.51 4.44 4.39 1snbA1 PRO 52 HB2 -0.03 -0.10 0.06 -0.04 2.28 2.17 1snbA1 PRO 52 HB3 -0.03 0.11 0.16 -0.04 2.02 2.22 1snbA1 PRO 52 HG2 -0.04 -0.05 0.09 -0.04 2.03 1.99 1snbA1 PRO 52 HG3 -0.04 0.06 0.19 -0.04 2.03 2.20 1snbA1 PRO 52 HD2 -0.06 0.08 0.02 -0.04 3.68 3.68 1snbA1 PRO 52 HD3 -0.04 0.45 0.01 -0.04 3.65 4.02 1snbA1 ALA 53 H -0.03 0.13 0.14 -0.55 8.40 8.10 1snbA1 ALA 53 HA -0.03 0.10 0.32 -0.75 4.34 3.97 1snbA1 ALA 53 HB3 -0.02 -0.00 0.02 -0.04 1.41 1.37 1snbA1 SER 54 H -0.02 0.08 -0.09 -0.55 8.46 7.88 1snbA1 SER 54 HA -0.02 0.16 0.80 -0.75 4.49 4.67 1snbA1 SER 54 HB2 -0.02 0.02 0.02 -0.04 3.95 3.93 1snbA1 SER 54 HB3 -0.01 -0.01 0.15 -0.04 3.93 4.02 1snbA1 GLU 55 H -0.04 0.44 -0.25 -0.55 8.60 8.21 1snbA1 GLU 55 HA -0.03 0.01 0.70 -0.75 4.29 4.21 1snbA1 GLU 55 HB2 -0.06 0.04 0.06 -0.04 2.09 2.10 1snbA1 GLU 55 HB3 -0.06 0.14 0.05 -0.04 1.99 2.07 1snbA1 GLU 55 HG2 -0.11 -0.07 -0.04 -0.04 2.34 2.08 1snbA1 GLU 55 HG3 -0.08 0.20 -0.35 -0.04 2.34 2.07 1snbA1 ARG 56 H -0.02 0.07 0.16 -0.55 8.46 8.12 1snbA1 ARG 56 HA -0.02 0.00 0.12 -0.75 4.34 3.69 1snbA1 ARG 56 HB2 0.01 0.24 0.06 -0.04 1.90 2.17 1snbA1 ARG 56 HB3 -0.00 -0.01 0.04 -0.04 1.80 1.79 1snbA1 ARG 56 HG2 -0.01 0.00 0.17 -0.04 1.67 1.79 1snbA1 ARG 56 HG3 0.01 -0.05 -0.00 -0.04 1.67 1.59 1snbA1 ARG 56 HD2 -0.01 0.01 -0.01 -0.04 3.22 3.18 1snbA1 ARG 56 HD3 -0.00 -0.02 0.02 -0.04 3.22 3.18 1snbA1 ILE 57 H -0.02 0.16 0.16 -0.55 8.25 8.01 1snbA1 ILE 57 HA -0.03 0.19 0.77 -0.75 4.18 4.36 1snbA1 ILE 57 HB -0.03 -0.07 0.04 -0.04 1.89 1.78 1snbA1 ILE 57 HG12 -0.02 -0.00 -0.07 -0.04 1.49 1.36 1snbA1 ILE 57 HG13 -0.01 -0.00 -0.34 -0.04 1.21 0.82 1snbA1 ILE 57 HG23 -0.06 0.05 -0.24 -0.04 0.93 0.63 1snbA1 ILE 57 HD13 -0.02 -0.01 -0.10 -0.04 0.88 0.71 1snbA1 LYS 58 H 0.03 0.45 0.10 -0.55 8.42 8.45 1snbA1 LYS 58 HA -0.06 0.05 0.50 -0.75 4.32 4.05 1snbA1 LYS 58 HB2 -0.06 0.05 -0.11 -0.04 1.87 1.72 1snbA1 LYS 58 HB3 0.12 -0.09 0.08 -0.04 1.79 1.85 1snbA1 LYS 58 HG2 -0.86 -0.10 -0.13 -0.04 1.46 0.33 1snbA1 LYS 58 HG3 -0.27 0.16 -0.23 -0.04 1.46 1.09 1snbA1 LYS 58 HD2 -0.26 0.10 -0.23 -0.04 1.69 1.26 1snbA1 LYS 58 HD3 -0.41 -0.09 -0.30 -0.04 1.68 0.84 1snbA1 LYS 58 HE2 -0.61 -0.18 -0.17 -0.04 2.99 1.99 1snbA1 LYS 58 HE3 -1.86 0.01 -0.08 -0.04 2.99 1.01 1snbA1 GLU 59 H -0.03 0.22 0.13 -0.55 8.60 8.36 1snbA1 GLU 59 HA 0.05 0.15 0.85 -0.75 4.29 4.58 1snbA1 GLU 59 HB2 0.01 0.14 -0.07 -0.04 2.09 2.12 1snbA1 GLU 59 HB3 0.02 -0.11 0.11 -0.04 1.99 1.97 1snbA1 GLU 59 HG2 0.01 -0.02 -0.05 -0.04 2.34 2.23 1snbA1 GLU 59 HG3 0.01 0.02 -0.39 -0.04 2.34 1.94 1snbA1 GLY 60 H 0.05 0.09 0.09 -0.55 8.43 8.11 1snbA1 GLY 60 HA2 0.09 -0.04 0.29 -0.51 4.01 3.84 1snbA1 GLY 60 HA3 0.05 0.01 0.27 -0.51 4.01 3.83 1snbA1 GLY 61 H 0.07 -0.02 0.12 -0.55 8.43 8.05 1snbA1 GLY 61 HA2 0.04 -0.04 0.42 -0.51 4.01 3.92 1snbA1 GLY 61 HA3 0.02 0.17 0.84 -0.51 4.01 4.53 1snbA1 ARG 62 H 0.10 -0.05 0.17 -0.55 8.46 8.12 1snbA1 ARG 62 HA -0.04 0.12 0.61 -0.75 4.34 4.27 1snbA1 ARG 62 HB2 0.42 0.10 0.00 -0.04 1.90 2.38 1snbA1 ARG 62 HB3 0.39 -0.08 0.11 -0.04 1.80 2.18 1snbA1 ARG 62 HG2 0.09 -0.11 0.15 -0.04 1.67 1.76 1snbA1 ARG 62 HG3 0.10 0.07 -0.01 -0.04 1.67 1.78 1snbA1 ARG 62 HD2 0.11 -0.03 0.03 -0.04 3.22 3.30 1snbA1 ARG 62 HD3 0.07 -0.04 0.04 -0.04 3.22 3.24 1snbA1 CYS 63 H -0.20 0.05 0.08 -0.55 8.50 7.88 1snbA1 CYS 63 HA -0.01 0.19 0.82 -0.75 4.58 4.82 1snbA1 CYS 63 HB2 -0.05 0.14 -0.04 -0.04 2.97 2.99 1snbA1 CYS 63 HB3 -0.09 0.30 0.24 -0.04 2.97 3.37 1snbA1 GLY 64 H -0.06 0.07 0.15 -0.55 8.43 8.04 1snbA1 GLY 64 HA2 -0.03 -0.19 0.27 -0.51 4.01 3.55 1snbA1 GLY 64 HA3 0.03 0.39 0.76 -0.51 4.01 4.68