============================================================================= 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 2 1.000 35.189 39.193 30.457 -99.200 -91.000 HIS 9 0.900 48.530 45.648 33.179 -99.200 -91.000 PHE 17 1.000 37.213 30.725 50.514 -99.200 -91.000 TYR 22 0.840 45.576 33.985 47.966 -99.200 -91.000 TYR 32 0.840 36.505 26.681 32.133 -99.200 -91.000 PHE 33 1.000 37.173 36.016 36.111 -99.200 -91.000 PHE 43 1.000 49.036 42.041 50.998 -99.200 -91.000 HIS 49 0.900 47.768 36.467 57.878 -99.200 -91.000 PHE 56 1.000 50.436 27.902 37.844 -99.200 -91.000 TYR 64 0.840 37.062 42.467 44.209 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1n9sM1 PRO 17 HA -0.03 -0.00 0.13 -0.51 4.44 4.03 1n9sM1 PRO 17 HB2 0.02 -0.10 -0.01 -0.04 2.28 2.15 1n9sM1 PRO 17 HB3 0.05 -0.16 0.11 -0.04 2.02 1.98 1n9sM1 PRO 17 HG2 0.01 0.03 0.03 -0.04 2.03 2.06 1n9sM1 PRO 17 HG3 0.03 -0.03 0.07 -0.04 2.03 2.06 1n9sM1 PRO 17 HD2 -0.01 0.04 0.02 -0.04 3.68 3.69 1n9sM1 PRO 17 HD3 -0.00 0.03 0.04 -0.04 3.65 3.68 1n9sM1 PHE 18 H 0.16 -0.03 0.08 -0.55 8.34 8.00 1n9sM1 PHE 18 HA -0.02 0.31 0.91 -0.75 4.62 5.07 1n9sM1 PHE 18 HB2 -0.08 -0.11 0.19 -0.04 3.15 3.11 1n9sM1 PHE 18 HB3 -0.08 0.09 -0.01 -0.04 3.06 3.02 1n9sM1 PHE 18 HD2 0.03 -0.03 -0.00 -0.04 7.28 7.24 1n9sM1 PHE 18 HE2 0.06 0.02 -0.00 -0.04 7.38 7.41 1n9sM1 PHE 18 HZ 0.05 0.02 -0.00 -0.04 7.32 7.34 1n9sM1 LEU 19 H 0.09 0.09 0.10 -0.55 8.37 8.10 1n9sM1 LEU 19 HA -0.00 0.20 0.36 -0.75 4.35 4.14 1n9sM1 LEU 19 HB2 -0.12 -0.05 -0.10 -0.04 1.64 1.32 1n9sM1 LEU 19 HB3 -0.11 0.08 -0.06 -0.04 1.64 1.51 1n9sM1 LEU 19 HG -0.35 -0.08 0.01 -0.04 1.64 1.18 1n9sM1 LEU 19 HD13 -0.83 0.01 -0.09 -0.04 0.93 -0.02 1n9sM1 LEU 19 HD23 -0.18 0.04 -0.06 -0.04 0.89 0.64 1n9sM1 LYS 20 H 0.02 -0.02 -0.33 -0.55 8.42 7.53 1n9sM1 LYS 20 HA 0.00 0.05 0.26 -0.75 4.32 3.88 1n9sM1 LYS 20 HB2 0.01 -0.10 -0.00 -0.04 1.87 1.74 1n9sM1 LYS 20 HB3 0.00 0.08 -0.14 -0.04 1.79 1.70 1n9sM1 LYS 20 HG2 0.01 0.08 -0.12 -0.04 1.46 1.40 1n9sM1 LYS 20 HG3 0.01 -0.01 0.01 -0.04 1.46 1.43 1n9sM1 LYS 20 HD2 0.01 -0.05 -0.01 -0.04 1.69 1.59 1n9sM1 LYS 20 HD3 0.00 0.04 -0.06 -0.04 1.68 1.63 1n9sM1 LYS 20 HE2 0.01 0.04 -0.05 -0.04 2.99 2.95 1n9sM1 LYS 20 HE3 0.01 -0.01 -0.01 -0.04 2.99 2.94 1n9sM1 GLY 21 H 0.00 0.19 -0.69 -0.55 8.43 7.39 1n9sM1 GLY 21 HA2 -0.01 0.02 0.27 -0.51 4.01 3.79 1n9sM1 GLY 21 HA3 -0.03 0.05 0.22 -0.51 4.01 3.74 1n9sM1 LEU 22 H -0.04 0.82 -0.19 -0.55 8.37 8.41 1n9sM1 LEU 22 HA -0.43 0.14 0.50 -0.75 4.35 3.81 1n9sM1 LEU 22 HB2 -0.05 -0.01 -0.00 -0.04 1.64 1.54 1n9sM1 LEU 22 HB3 -0.04 -0.06 0.03 -0.04 1.64 1.53 1n9sM1 LEU 22 HG -0.13 -0.04 -0.12 -0.04 1.64 1.32 1n9sM1 LEU 22 HD13 -0.04 -0.02 -0.10 -0.04 0.93 0.73 1n9sM1 LEU 22 HD23 -0.21 0.01 -0.06 -0.04 0.89 0.59 1n9sM1 VAL 23 H 0.05 0.50 -0.30 -0.55 8.24 7.94 1n9sM1 VAL 23 HA 0.05 -0.02 0.28 -0.75 4.13 3.68 1n9sM1 VAL 23 HB 0.05 0.07 0.05 -0.04 2.12 2.25 1n9sM1 VAL 23 HG13 0.01 0.01 -0.16 -0.04 0.97 0.79 1n9sM1 VAL 23 HG23 0.01 -0.05 -0.05 -0.04 0.95 0.82 1n9sM1 ASN 24 H 0.03 0.81 0.40 -0.55 8.53 9.22 1n9sM1 ASN 24 HA -0.02 -0.07 0.32 -0.75 4.76 4.23 1n9sM1 ASN 24 HB2 -0.03 0.31 0.02 -0.04 2.88 3.13 1n9sM1 ASN 24 HB3 -0.13 -0.06 0.25 -0.04 2.79 2.81 1n9sM1 ASN 24 HD21 -0.01 -0.05 -0.01 -0.04 7.03 6.91 1n9sM1 ASN 24 HD22 -0.01 0.05 -0.13 -0.04 7.74 7.62 1n9sM1 HIS 25 H 0.16 0.39 0.01 -0.55 8.41 8.43 1n9sM1 HIS 25 HA -0.01 0.14 0.92 -0.75 4.63 4.93 1n9sM1 HIS 25 HB2 -0.01 0.15 0.08 -0.04 3.26 3.44 1n9sM1 HIS 25 HB3 -0.00 0.01 0.04 -0.04 3.20 3.20 1n9sM1 HIS 25 HD2 -0.00 -0.07 0.01 -0.04 6.97 6.87 1n9sM1 HIS 25 HE1 -0.00 0.05 -0.01 -0.04 7.75 7.75 1n9sM1 ARG 26 H 0.06 0.15 0.15 -0.55 8.46 8.27 1n9sM1 ARG 26 HA 0.03 0.09 0.52 -0.75 4.34 4.22 1n9sM1 ARG 26 HB2 0.02 -0.00 0.09 -0.04 1.90 1.97 1n9sM1 ARG 26 HB3 0.03 0.07 0.13 -0.04 1.80 1.99 1n9sM1 ARG 26 HG2 0.01 -0.04 -0.08 -0.04 1.67 1.51 1n9sM1 ARG 26 HG3 0.02 -0.03 -0.02 -0.04 1.67 1.60 1n9sM1 ARG 26 HD2 0.01 -0.01 -0.03 -0.04 3.22 3.15 1n9sM1 ARG 26 HD3 0.01 0.08 -0.09 -0.04 3.22 3.18 1n9sM1 VAL 27 H 0.03 0.87 0.48 -0.55 8.24 9.07 1n9sM1 VAL 27 HA 0.02 0.07 1.16 -0.75 4.13 4.63 1n9sM1 VAL 27 HB 0.03 0.02 -0.02 -0.04 2.12 2.11 1n9sM1 VAL 27 HG13 0.03 0.00 -0.25 -0.04 0.97 0.72 1n9sM1 VAL 27 HG23 0.02 0.00 -0.17 -0.04 0.95 0.76 1n9sM1 GLY 28 H 0.03 0.84 0.39 -0.55 8.43 9.14 1n9sM1 GLY 28 HA2 -0.01 0.18 0.91 -0.51 4.01 4.59 1n9sM1 GLY 28 HA3 -0.01 -0.02 0.26 -0.51 4.01 3.73 1n9sM1 VAL 29 H 0.02 0.73 0.26 -0.55 8.24 8.70 1n9sM1 VAL 29 HA 0.00 0.23 1.18 -0.75 4.13 4.78 1n9sM1 VAL 29 HB 0.12 -0.08 0.26 -0.04 2.12 2.38 1n9sM1 VAL 29 HG13 0.04 0.00 -0.24 -0.04 0.97 0.73 1n9sM1 VAL 29 HG23 0.06 0.01 -0.17 -0.04 0.95 0.81 1n9sM1 LYS 30 H -0.27 0.60 0.32 -0.55 8.42 8.52 1n9sM1 LYS 30 HA -0.28 0.17 0.85 -0.75 4.32 4.30 1n9sM1 LYS 30 HB2 -0.50 -0.04 -0.06 -0.04 1.87 1.22 1n9sM1 LYS 30 HB3 -1.26 -0.09 0.12 -0.04 1.79 0.53 1n9sM1 LYS 30 HG2 -0.56 -0.05 -0.13 -0.04 1.46 0.69 1n9sM1 LYS 30 HG3 -0.36 0.28 -0.16 -0.04 1.46 1.18 1n9sM1 LYS 30 HD2 -0.21 0.01 -0.14 -0.04 1.69 1.31 1n9sM1 LYS 30 HD3 -0.18 -0.07 -0.10 -0.04 1.68 1.29 1n9sM1 LYS 30 HE2 -0.13 0.02 -0.06 -0.04 2.99 2.77 1n9sM1 LYS 30 HE3 -0.15 0.08 -0.06 -0.04 2.99 2.83 1n9sM1 LEU 31 H -0.32 0.49 0.36 -0.55 8.37 8.35 1n9sM1 LEU 31 HA -0.28 0.19 0.81 -0.75 4.35 4.32 1n9sM1 LEU 31 HB2 -0.50 0.05 0.14 -0.04 1.64 1.28 1n9sM1 LEU 31 HB3 -0.84 -0.07 0.13 -0.04 1.64 0.82 1n9sM1 LEU 31 HG -0.29 -0.01 -0.03 -0.04 1.64 1.27 1n9sM1 LEU 31 HD13 -0.21 -0.04 -0.01 -0.04 0.93 0.63 1n9sM1 LEU 31 HD23 -0.07 -0.01 -0.09 -0.04 0.89 0.68 1n9sM1 LYS 32 H -0.32 0.44 0.20 -0.55 8.42 8.19 1n9sM1 LYS 32 HA -0.14 0.02 0.30 -0.75 4.32 3.75 1n9sM1 LYS 32 HB2 0.06 -0.09 0.09 -0.04 1.87 1.88 1n9sM1 LYS 32 HB3 -0.00 -0.02 0.03 -0.04 1.79 1.76 1n9sM1 LYS 32 HG2 -0.06 0.07 -0.13 -0.04 1.46 1.29 1n9sM1 LYS 32 HG3 -0.11 0.10 -0.10 -0.04 1.46 1.30 1n9sM1 LYS 32 HD2 0.08 0.06 0.07 -0.04 1.69 1.86 1n9sM1 LYS 32 HD3 0.16 -0.11 0.02 -0.04 1.68 1.70 1n9sM1 LYS 32 HE2 0.03 -0.09 0.00 -0.04 2.99 2.89 1n9sM1 LYS 32 HE3 -0.02 0.08 0.02 -0.04 2.99 3.03 1n9sM1 PHE 33 H -0.91 0.02 -0.01 -0.55 8.34 6.89 1n9sM1 PHE 33 HA -0.03 0.17 0.65 -0.75 4.62 4.65 1n9sM1 PHE 33 HB2 -0.02 -0.04 0.03 -0.04 3.15 3.08 1n9sM1 PHE 33 HB3 -0.02 0.01 0.04 -0.04 3.06 3.06 1n9sM1 PHE 33 HD2 -0.02 0.01 -0.14 -0.04 7.28 7.09 1n9sM1 PHE 33 HE2 0.01 -0.01 0.01 -0.04 7.38 7.35 1n9sM1 PHE 33 HZ 0.03 -0.01 0.02 -0.04 7.32 7.32 1n9sM1 ASN 34 H 0.14 0.07 0.17 -0.55 8.53 8.37 1n9sM1 ASN 34 HA 0.05 0.02 0.34 -0.75 4.76 4.42 1n9sM1 ASN 34 HB2 0.05 0.19 0.24 -0.04 2.88 3.33 1n9sM1 ASN 34 HB3 0.03 -0.13 0.22 -0.04 2.79 2.87 1n9sM1 ASN 34 HD21 0.08 0.02 -0.00 -0.04 7.03 7.08 1n9sM1 ASN 34 HD22 0.07 0.02 0.06 -0.04 7.74 7.86 1n9sM1 SER 35 H -0.05 0.09 0.10 -0.55 8.46 8.04 1n9sM1 SER 35 HA -0.10 0.31 0.70 -0.75 4.49 4.65 1n9sM1 SER 35 HB2 -0.05 -0.02 0.20 -0.04 3.95 4.04 1n9sM1 SER 35 HB3 -0.03 0.09 -0.15 -0.04 3.93 3.80 1n9sM1 THR 36 H -0.19 0.32 0.10 -0.55 8.28 7.96 1n9sM1 THR 36 HA -0.19 0.39 0.94 -0.75 4.39 4.78 1n9sM1 THR 36 HB -0.31 0.03 0.19 -0.04 4.32 4.18 1n9sM1 THR 36 HG23 -0.49 0.01 -0.10 -0.04 1.22 0.60 1n9sM1 GLU 37 H -0.18 0.64 0.42 -0.55 8.60 8.94 1n9sM1 GLU 37 HA -0.29 0.29 0.95 -0.75 4.29 4.48 1n9sM1 GLU 37 HB2 -0.16 0.01 -0.13 -0.04 2.09 1.77 1n9sM1 GLU 37 HB3 -0.10 -0.06 -0.02 -0.04 1.99 1.77 1n9sM1 GLU 37 HG2 -0.09 -0.01 -0.51 -0.04 2.34 1.69 1n9sM1 GLU 37 HG3 -0.10 -0.07 -0.39 -0.04 2.34 1.75 1n9sM1 TYR 38 H -0.09 0.73 0.35 -0.55 8.29 8.72 1n9sM1 TYR 38 HA 0.10 0.23 1.00 -0.75 4.56 5.14 1n9sM1 TYR 38 HB2 0.00 -0.01 0.14 -0.04 3.06 3.15 1n9sM1 TYR 38 HB3 0.03 0.01 -0.06 -0.04 2.98 2.92 1n9sM1 TYR 38 HD2 0.02 0.05 -0.08 -0.04 7.15 7.10 1n9sM1 TYR 38 HE2 0.01 0.00 -0.09 -0.04 6.85 6.73 1n9sM1 ARG 39 H 0.26 0.53 0.37 -0.55 8.46 9.07 1n9sM1 ARG 39 HA 0.04 0.33 1.17 -0.75 4.34 5.13 1n9sM1 ARG 39 HB2 0.07 -0.01 0.14 -0.04 1.90 2.07 1n9sM1 ARG 39 HB3 -0.04 0.04 0.05 -0.04 1.80 1.81 1n9sM1 ARG 39 HG2 -0.15 -0.02 -0.08 -0.04 1.67 1.38 1n9sM1 ARG 39 HG3 -0.17 -0.06 -0.27 -0.04 1.67 1.13 1n9sM1 ARG 39 HD2 -1.28 0.01 -0.05 -0.04 3.22 1.85 1n9sM1 ARG 39 HD3 -0.41 0.02 -0.07 -0.04 3.22 2.72 1n9sM1 GLY 40 H 0.03 0.66 0.40 -0.55 8.43 8.97 1n9sM1 GLY 40 HA2 0.04 0.08 0.36 -0.51 4.01 3.98 1n9sM1 GLY 40 HA3 0.04 0.09 0.31 -0.51 4.01 3.94 1n9sM1 THR 41 H 0.00 0.81 0.33 -0.55 8.28 8.88 1n9sM1 THR 41 HA 0.01 0.26 0.58 -0.75 4.39 4.49 1n9sM1 THR 41 HB -0.02 -0.15 0.08 -0.04 4.32 4.20 1n9sM1 THR 41 HG23 -0.01 0.01 -0.26 -0.04 1.22 0.92 1n9sM1 LEU 42 H 0.02 0.68 0.31 -0.55 8.37 8.84 1n9sM1 LEU 42 HA -0.02 0.13 0.71 -0.75 4.35 4.41 1n9sM1 LEU 42 HB2 0.01 0.01 0.01 -0.04 1.64 1.63 1n9sM1 LEU 42 HB3 0.04 0.11 0.17 -0.04 1.64 1.92 1n9sM1 LEU 42 HG -0.01 -0.09 -0.45 -0.04 1.64 1.05 1n9sM1 LEU 42 HD13 -0.04 0.08 -0.03 -0.04 0.93 0.91 1n9sM1 LEU 42 HD23 -0.03 -0.02 -0.30 -0.04 0.89 0.51 1n9sM1 VAL 43 H -0.06 0.48 0.38 -0.55 8.24 8.49 1n9sM1 VAL 43 HA -0.03 0.07 0.60 -0.75 4.13 4.02 1n9sM1 VAL 43 HB -0.12 -0.00 -0.06 -0.04 2.12 1.89 1n9sM1 VAL 43 HG13 -0.05 -0.01 -0.33 -0.04 0.97 0.54 1n9sM1 VAL 43 HG23 -0.05 0.00 -0.07 -0.04 0.95 0.79 1n9sM1 SER 44 H -0.07 0.30 0.27 -0.55 8.46 8.41 1n9sM1 SER 44 HA -0.01 0.17 0.55 -0.75 4.49 4.44 1n9sM1 SER 44 HB2 0.01 0.01 0.10 -0.04 3.95 4.02 1n9sM1 SER 44 HB3 -0.01 0.15 -0.12 -0.04 3.93 3.91 1n9sM1 THR 45 H -0.00 0.32 0.22 -0.55 8.28 8.26 1n9sM1 THR 45 HA -0.01 0.34 0.90 -0.75 4.39 4.87 1n9sM1 THR 45 HB -0.03 -0.09 -0.30 -0.04 4.32 3.87 1n9sM1 THR 45 HG23 -0.11 -0.14 -0.04 -0.04 1.22 0.89 1n9sM1 ASP 46 H -0.01 0.31 0.15 -0.55 8.40 8.31 1n9sM1 ASP 46 HA 0.04 0.08 0.57 -0.75 4.63 4.56 1n9sM1 ASP 46 HB2 0.06 0.00 0.11 -0.04 2.71 2.84 1n9sM1 ASP 46 HB3 0.04 0.23 -0.23 -0.04 2.70 2.70 1n9sM1 ASN 47 H 0.10 0.23 0.17 -0.55 8.53 8.48 1n9sM1 ASN 47 HA 0.17 0.01 0.37 -0.75 4.76 4.56 1n9sM1 ASN 47 HB2 0.21 -0.02 0.14 -0.04 2.88 3.16 1n9sM1 ASN 47 HB3 0.17 0.10 0.07 -0.04 2.79 3.08 1n9sM1 ASN 47 HD21 0.07 0.07 0.08 -0.04 7.03 7.20 1n9sM1 ASN 47 HD22 0.10 0.01 0.08 -0.04 7.74 7.90 1n9sM1 TYR 48 H 0.34 -0.01 -0.40 -0.55 8.29 7.68 1n9sM1 TYR 48 HA 0.12 0.08 0.34 -0.75 4.56 4.35 1n9sM1 TYR 48 HB2 0.07 -0.04 0.06 -0.04 3.06 3.11 1n9sM1 TYR 48 HB3 0.08 -0.05 0.06 -0.04 2.98 3.03 1n9sM1 TYR 48 HD2 0.06 -0.06 0.03 -0.04 7.15 7.14 1n9sM1 TYR 48 HE2 0.04 0.01 0.01 -0.04 6.85 6.87 1n9sM1 PHE 49 H 0.15 0.87 -0.17 -0.55 8.34 8.64 1n9sM1 PHE 49 HA 0.03 -0.05 0.24 -0.75 4.62 4.09 1n9sM1 PHE 49 HB2 -0.01 0.24 -0.04 -0.04 3.15 3.30 1n9sM1 PHE 49 HB3 0.01 -0.09 0.22 -0.04 3.06 3.16 1n9sM1 PHE 49 HD2 -0.06 0.05 -0.04 -0.04 7.28 7.20 1n9sM1 PHE 49 HE2 -0.24 -0.03 -0.05 -0.04 7.38 7.02 1n9sM1 PHE 49 HZ -0.21 -0.01 -0.01 -0.04 7.32 7.06 1n9sM1 ASN 50 H 0.18 0.03 -0.19 -0.55 8.53 8.01 1n9sM1 ASN 50 HA 0.14 0.13 0.54 -0.75 4.76 4.81 1n9sM1 ASN 50 HB2 0.11 -0.07 0.04 -0.04 2.88 2.92 1n9sM1 ASN 50 HB3 0.11 0.10 0.00 -0.04 2.79 2.96 1n9sM1 ASN 50 HD21 0.29 0.04 0.01 -0.04 7.03 7.33 1n9sM1 ASN 50 HD22 0.15 -0.05 -0.01 -0.04 7.74 7.79 1n9sM1 LEU 51 H 0.07 0.42 0.28 -0.55 8.37 8.59 1n9sM1 LEU 51 HA -0.00 0.20 1.00 -0.75 4.35 4.79 1n9sM1 LEU 51 HB2 -0.03 0.04 -0.05 -0.04 1.64 1.56 1n9sM1 LEU 51 HB3 -0.04 -0.05 -0.10 -0.04 1.64 1.42 1n9sM1 LEU 51 HG 0.06 0.18 -0.20 -0.04 1.64 1.64 1n9sM1 LEU 51 HD13 0.03 -0.04 -0.12 -0.04 0.93 0.76 1n9sM1 LEU 51 HD23 0.01 -0.01 -0.17 -0.04 0.89 0.67 1n9sM1 GLN 52 H -0.09 0.68 0.34 -0.55 8.47 8.86 1n9sM1 GLN 52 HA -0.44 0.29 1.08 -0.75 4.36 4.54 1n9sM1 GLN 52 HB2 -0.30 -0.01 0.01 -0.04 2.15 1.81 1n9sM1 GLN 52 HB3 -0.22 -0.18 0.13 -0.04 2.02 1.72 1n9sM1 GLN 52 HG2 -0.59 0.05 -0.08 -0.04 2.40 1.74 1n9sM1 GLN 52 HG3 -2.12 0.04 -0.02 -0.04 2.39 0.25 1n9sM1 GLN 52 HE21 -0.04 0.01 -0.08 -0.04 6.97 6.82 1n9sM1 GLN 52 HE22 -0.26 0.02 -0.10 -0.04 7.69 7.30 1n9sM1 LEU 53 H -0.29 0.65 0.35 -0.55 8.37 8.54 1n9sM1 LEU 53 HA -0.08 0.30 1.08 -0.75 4.35 4.89 1n9sM1 LEU 53 HB2 -0.07 -0.01 -0.20 -0.04 1.64 1.32 1n9sM1 LEU 53 HB3 -0.08 -0.09 -0.05 -0.04 1.64 1.38 1n9sM1 LEU 53 HG -0.01 0.04 -0.31 -0.04 1.64 1.32 1n9sM1 LEU 53 HD13 -0.01 0.04 -0.33 -0.04 0.93 0.59 1n9sM1 LEU 53 HD23 0.04 -0.01 -0.42 -0.04 0.89 0.47 1n9sM1 ASN 54 H -0.05 0.88 0.37 -0.55 8.53 9.19 1n9sM1 ASN 54 HA -0.05 0.12 1.14 -0.75 4.76 5.21 1n9sM1 ASN 54 HB2 -0.05 -0.02 0.01 -0.04 2.88 2.78 1n9sM1 ASN 54 HB3 -0.02 -0.01 0.09 -0.04 2.79 2.80 1n9sM1 ASN 54 HD21 -0.01 0.01 -0.01 -0.04 7.03 6.97 1n9sM1 ASN 54 HD22 -0.02 0.01 -0.03 -0.04 7.74 7.65 1n9sM1 GLU 55 H -0.01 0.17 0.14 -0.55 8.60 8.35 1n9sM1 GLU 55 HA 0.01 0.07 0.34 -0.75 4.29 3.95 1n9sM1 GLU 55 HB2 0.01 0.04 -0.20 -0.04 2.09 1.90 1n9sM1 GLU 55 HB3 0.02 0.02 0.28 -0.04 1.99 2.28 1n9sM1 GLU 55 HG2 0.01 0.04 0.05 -0.04 2.34 2.40 1n9sM1 GLU 55 HG3 0.00 -0.06 -0.01 -0.04 2.34 2.23 1n9sM1 ALA 56 H 0.01 0.30 0.03 -0.55 8.40 8.19 1n9sM1 ALA 56 HA 0.07 0.36 0.37 -0.75 4.34 4.39 1n9sM1 ALA 56 HB3 0.01 -0.03 -0.11 -0.04 1.41 1.23 1n9sM1 GLU 57 H 0.19 0.66 0.48 -0.55 8.60 9.39 1n9sM1 GLU 57 HA 0.08 0.17 1.15 -0.75 4.29 4.94 1n9sM1 GLU 57 HB2 0.17 0.09 0.06 -0.04 2.09 2.37 1n9sM1 GLU 57 HB3 0.54 -0.08 0.16 -0.04 1.99 2.56 1n9sM1 GLU 57 HG2 -0.30 -0.02 -0.00 -0.04 2.34 1.98 1n9sM1 GLU 57 HG3 -0.02 0.01 -0.04 -0.04 2.34 2.25 1n9sM1 GLU 58 H 0.06 0.54 0.19 -0.55 8.60 8.85 1n9sM1 GLU 58 HA 0.31 0.12 0.91 -0.75 4.29 4.87 1n9sM1 GLU 58 HB2 0.26 -0.03 -0.04 -0.04 2.09 2.25 1n9sM1 GLU 58 HB3 0.10 0.04 -0.03 -0.04 1.99 2.06 1n9sM1 GLU 58 HG2 -0.01 -0.02 -0.41 -0.04 2.34 1.86 1n9sM1 GLU 58 HG3 0.04 -0.01 -0.08 -0.04 2.34 2.25 1n9sM1 PHE 59 H 0.12 0.53 0.36 -0.55 8.34 8.79 1n9sM1 PHE 59 HA -0.01 0.23 0.71 -0.75 4.62 4.80 1n9sM1 PHE 59 HB2 -0.07 0.24 0.18 -0.04 3.15 3.46 1n9sM1 PHE 59 HB3 -0.05 -0.12 -0.16 -0.04 3.06 2.69 1n9sM1 PHE 59 HD2 0.02 0.13 -0.31 -0.04 7.28 7.07 1n9sM1 PHE 59 HE2 0.03 0.03 -0.05 -0.04 7.38 7.35 1n9sM1 PHE 59 HZ 0.02 0.01 -0.05 -0.04 7.32 7.27 1n9sM1 VAL 60 H -0.05 0.81 0.19 -0.55 8.24 8.64 1n9sM1 VAL 60 HA -0.13 0.29 1.14 -0.75 4.13 4.67 1n9sM1 VAL 60 HB -0.61 0.10 0.15 -0.04 2.12 1.71 1n9sM1 VAL 60 HG13 -0.14 -0.02 -0.24 -0.04 0.97 0.53 1n9sM1 VAL 60 HG23 -0.46 -0.02 -0.16 -0.04 0.95 0.27 1n9sM1 ALA 61 H -0.04 0.63 0.25 -0.55 8.40 8.69 1n9sM1 ALA 61 HA -0.01 0.05 0.38 -0.75 4.34 4.01 1n9sM1 ALA 61 HB3 0.01 0.09 0.16 -0.04 1.41 1.62 1n9sM1 GLY 62 H 0.05 0.08 -0.38 -0.55 8.43 7.64 1n9sM1 GLY 62 HA2 0.11 -0.01 0.18 -0.51 4.01 3.78 1n9sM1 GLY 62 HA3 0.07 0.16 0.49 -0.51 4.01 4.22 1n9sM1 VAL 63 H 0.08 0.48 -0.50 -0.55 8.24 7.75 1n9sM1 VAL 63 HA 0.11 0.17 0.82 -0.75 4.13 4.48 1n9sM1 VAL 63 HB 0.13 0.08 0.11 -0.04 2.12 2.40 1n9sM1 VAL 63 HG13 0.07 0.06 -0.08 -0.04 0.97 0.98 1n9sM1 VAL 63 HG23 0.07 0.02 -0.09 -0.04 0.95 0.90 1n9sM1 SER 64 H -0.05 0.13 0.20 -0.55 8.46 8.19 1n9sM1 SER 64 HA -0.86 0.11 0.35 -0.75 4.49 3.33 1n9sM1 SER 64 HB2 -0.49 0.04 0.11 -0.04 3.95 3.58 1n9sM1 SER 64 HB3 -0.15 -0.00 0.16 -0.04 3.93 3.90 1n9sM1 HIS 65 H -0.14 1.02 0.44 -0.55 8.41 9.18 1n9sM1 HIS 65 HA -0.08 0.14 0.79 -0.75 4.63 4.73 1n9sM1 HIS 65 HB2 -0.06 0.07 0.03 -0.04 3.26 3.25 1n9sM1 HIS 65 HB3 -0.02 -0.07 0.21 -0.04 3.20 3.27 1n9sM1 HIS 65 HD2 -0.06 0.18 -0.52 -0.04 6.97 6.53 1n9sM1 HIS 65 HE1 -0.00 -0.04 -0.01 -0.04 7.75 7.66 1n9sM1 GLY 66 H -0.11 0.04 -0.07 -0.55 8.43 7.75 1n9sM1 GLY 66 HA2 -0.04 0.02 0.35 -0.51 4.01 3.82 1n9sM1 GLY 66 HA3 -0.01 0.22 0.79 -0.51 4.01 4.49 1n9sM1 THR 67 H -0.00 0.21 0.21 -0.55 8.28 8.15 1n9sM1 THR 67 HA 0.02 0.23 1.17 -0.75 4.39 5.05 1n9sM1 THR 67 HB 0.01 -0.06 0.08 -0.04 4.32 4.31 1n9sM1 THR 67 HG23 0.02 0.06 -0.11 -0.04 1.22 1.15 1n9sM1 LEU 68 H 0.03 0.56 0.27 -0.55 8.37 8.69 1n9sM1 LEU 68 HA 0.01 0.07 0.75 -0.75 4.35 4.42 1n9sM1 LEU 68 HB2 -0.01 0.03 -0.07 -0.04 1.64 1.55 1n9sM1 LEU 68 HB3 -0.03 -0.03 -0.09 -0.04 1.64 1.45 1n9sM1 LEU 68 HG 0.05 -0.03 -0.22 -0.04 1.64 1.39 1n9sM1 LEU 68 HD13 -0.05 -0.01 -0.13 -0.04 0.93 0.70 1n9sM1 LEU 68 HD23 0.02 0.02 -0.09 -0.04 0.89 0.80 1n9sM1 GLY 69 H 0.01 0.09 0.09 -0.55 8.43 8.07 1n9sM1 GLY 69 HA2 0.01 0.06 0.32 -0.51 4.01 3.89 1n9sM1 GLY 69 HA3 0.01 -0.04 0.46 -0.51 4.01 3.94 1n9sM1 GLU 70 H 0.02 0.11 0.21 -0.55 8.60 8.40 1n9sM1 GLU 70 HA -0.05 0.18 0.86 -0.75 4.29 4.52 1n9sM1 GLU 70 HB2 0.07 -0.05 0.19 -0.04 2.09 2.26 1n9sM1 GLU 70 HB3 -0.02 0.05 0.01 -0.04 1.99 1.98 1n9sM1 GLU 70 HG2 0.00 -0.06 0.09 -0.04 2.34 2.32 1n9sM1 GLU 70 HG3 0.04 0.01 0.05 -0.04 2.34 2.39 1n9sM1 ILE 71 H -0.12 0.52 0.29 -0.55 8.25 8.39 1n9sM1 ILE 71 HA 0.09 0.20 0.82 -0.75 4.18 4.53 1n9sM1 ILE 71 HB -0.09 0.01 -0.01 -0.04 1.89 1.75 1n9sM1 ILE 71 HG12 -0.11 0.02 -0.00 -0.04 1.49 1.35 1n9sM1 ILE 71 HG13 -0.12 -0.03 -0.27 -0.04 1.21 0.74 1n9sM1 ILE 71 HG23 -0.08 0.04 -0.47 -0.04 0.93 0.37 1n9sM1 ILE 71 HD13 -0.31 0.01 -0.18 -0.04 0.88 0.36 1n9sM1 PHE 72 H 0.25 0.22 0.12 -0.55 8.34 8.38 1n9sM1 PHE 72 HA -0.01 0.27 1.06 -0.75 4.62 5.18 1n9sM1 PHE 72 HB2 -0.01 -0.03 0.10 -0.04 3.15 3.17 1n9sM1 PHE 72 HB3 -0.00 0.01 -0.04 -0.04 3.06 2.99 1n9sM1 PHE 72 HD2 -0.01 -0.03 -0.22 -0.04 7.28 6.98 1n9sM1 PHE 72 HE2 -0.01 0.00 -0.12 -0.04 7.38 7.21 1n9sM1 PHE 72 HZ -0.01 0.01 -0.08 -0.04 7.32 7.20 1n9sM1 ILE 73 H 0.04 0.77 0.27 -0.55 8.25 8.78 1n9sM1 ILE 73 HA 0.06 0.16 0.96 -0.75 4.18 4.61 1n9sM1 ILE 73 HB 0.05 -0.01 0.05 -0.04 1.89 1.94 1n9sM1 ILE 73 HG12 -0.05 0.02 -0.19 -0.04 1.49 1.23 1n9sM1 ILE 73 HG13 -0.04 -0.08 -0.37 -0.04 1.21 0.67 1n9sM1 ILE 73 HG23 0.09 0.01 -0.28 -0.04 0.93 0.71 1n9sM1 ILE 73 HD13 0.05 0.01 -0.15 -0.04 0.88 0.75 1n9sM1 ARG 74 H 0.08 0.18 0.14 -0.55 8.46 8.31 1n9sM1 ARG 74 HA 0.11 0.09 0.73 -0.75 4.34 4.51 1n9sM1 ARG 74 HB2 0.08 0.03 0.13 -0.04 1.90 2.10 1n9sM1 ARG 74 HB3 0.09 -0.06 -0.07 -0.04 1.80 1.72 1n9sM1 ARG 74 HG2 0.08 0.03 -0.16 -0.04 1.67 1.57 1n9sM1 ARG 74 HG3 0.07 0.04 -0.02 -0.04 1.67 1.71 1n9sM1 ARG 74 HD2 0.11 -0.07 0.05 -0.04 3.22 3.27 1n9sM1 ARG 74 HD3 0.07 0.03 -0.03 -0.04 3.22 3.25 1n9sM1 SER 75 H 0.14 0.11 0.04 -0.55 8.46 8.20 1n9sM1 SER 75 HA 0.15 0.18 0.20 -0.75 4.49 4.27 1n9sM1 ASN 76 H 0.07 0.03 -0.11 -0.55 8.53 7.98 1n9sM1 ASN 76 HA -0.00 0.07 0.25 -0.75 4.76 4.33 1n9sM1 ASN 76 HB2 0.05 -0.02 0.10 -0.04 2.88 2.96 1n9sM1 ASN 76 HB3 0.07 -0.05 0.02 -0.04 2.79 2.78 1n9sM1 ASN 76 HD21 0.04 0.01 -0.03 -0.04 7.03 7.01 1n9sM1 ASN 76 HD22 0.05 -0.03 -0.02 -0.04 7.74 7.70 1n9sM1 ASN 77 H 0.07 0.17 -0.31 -0.55 8.53 7.92 1n9sM1 ASN 77 HA 0.08 0.05 0.52 -0.75 4.76 4.66 1n9sM1 ASN 77 HB2 0.05 0.05 0.01 -0.04 2.88 2.95 1n9sM1 ASN 77 HB3 0.08 -0.09 0.19 -0.04 2.79 2.93 1n9sM1 ASN 77 HD21 0.12 -0.06 0.03 -0.04 7.03 7.08 1n9sM1 ASN 77 HD22 0.11 0.03 0.05 -0.04 7.74 7.90 1n9sM1 VAL 78 H -0.02 1.18 -0.11 -0.55 8.24 8.74 1n9sM1 VAL 78 HA -0.09 0.06 0.77 -0.75 4.13 4.12 1n9sM1 VAL 78 HB -0.02 0.03 0.08 -0.04 2.12 2.17 1n9sM1 VAL 78 HG13 0.04 -0.03 -0.37 -0.04 0.97 0.57 1n9sM1 VAL 78 HG23 0.08 0.03 -0.13 -0.04 0.95 0.89 1n9sM1 LEU 79 H -0.20 0.78 0.47 -0.55 8.37 8.88 1n9sM1 LEU 79 HA -0.11 0.05 0.52 -0.75 4.35 4.06 1n9sM1 LEU 79 HB2 -0.19 -0.02 -0.28 -0.04 1.64 1.10 1n9sM1 LEU 79 HB3 -0.40 -0.02 -0.01 -0.04 1.64 1.16 1n9sM1 LEU 79 HG 0.08 -0.03 -0.28 -0.04 1.64 1.37 1n9sM1 LEU 79 HD13 -0.02 -0.00 0.02 -0.04 0.93 0.88 1n9sM1 LEU 79 HD23 -0.04 0.00 -0.08 -0.04 0.89 0.73 1n9sM1 TYR 80 H -0.40 0.29 0.29 -0.55 8.29 7.91 1n9sM1 TYR 80 HA -0.00 0.20 0.68 -0.75 4.56 4.69 1n9sM1 TYR 80 HB2 -0.01 -0.06 0.12 -0.04 3.06 3.07 1n9sM1 TYR 80 HB3 -0.04 0.11 -0.22 -0.04 2.98 2.79 1n9sM1 TYR 80 HD2 -0.03 0.03 -0.42 -0.04 7.15 6.70 1n9sM1 TYR 80 HE2 -0.04 0.00 -0.13 -0.04 6.85 6.65 1n9sM1 ILE 81 H 0.30 0.25 0.17 -0.55 8.25 8.42 1n9sM1 ILE 81 HA 0.17 0.33 1.20 -0.75 4.18 5.12 1n9sM1 ILE 81 HB 0.10 -0.05 0.05 -0.04 1.89 1.95 1n9sM1 ILE 81 HG12 0.14 0.07 -0.22 -0.04 1.49 1.44 1n9sM1 ILE 81 HG13 0.31 -0.10 -0.38 -0.04 1.21 0.99 1n9sM1 ILE 81 HG23 0.04 0.01 -0.20 -0.04 0.93 0.74 1n9sM1 ILE 81 HD13 -0.00 -0.00 -0.11 -0.04 0.88 0.72 1n9sM1 ARG 82 H 0.13 0.59 0.37 -0.55 8.46 9.00 1n9sM1 ARG 82 HA 0.02 0.20 0.96 -0.75 4.34 4.77 1n9sM1 ARG 82 HB2 -0.00 0.06 -0.04 -0.04 1.90 1.87 1n9sM1 ARG 82 HB3 -0.01 0.00 -0.14 -0.04 1.80 1.61 1n9sM1 ARG 82 HG2 0.27 0.00 -0.04 -0.04 1.67 1.86 1n9sM1 ARG 82 HG3 0.07 -0.10 -0.06 -0.04 1.67 1.53 1n9sM1 ARG 82 HD2 0.01 0.07 -0.19 -0.04 3.22 3.07 1n9sM1 ARG 82 HD3 0.08 0.01 -0.12 -0.04 3.22 3.15 1n9sM1 GLU 83 H -0.01 0.16 0.15 -0.55 8.60 8.35 1n9sM1 GLU 83 HA 0.01 0.18 0.73 -0.75 4.29 4.45 1n9sM1 GLU 83 HB2 -0.05 -0.01 0.07 -0.04 2.09 2.06 1n9sM1 GLU 83 HB3 -0.02 -0.06 0.16 -0.04 1.99 2.03 1n9sM1 GLU 83 HG2 0.01 0.00 -0.26 -0.04 2.34 2.06 1n9sM1 GLU 83 HG3 0.03 0.14 0.03 -0.04 2.34 2.50 1n9sM1 LEU 84 H 0.01 0.36 0.10 -0.55 8.37 8.30 1n9sM1 LEU 84 HA -0.02 0.04 0.30 -0.75 4.35 3.92 1n9sM1 LEU 84 HB2 -0.00 -0.02 -0.10 -0.04 1.64 1.48 1n9sM1 LEU 84 HB3 -0.03 0.07 -0.13 -0.04 1.64 1.51 1n9sM1 LEU 84 HG -0.01 -0.09 -0.28 -0.04 1.64 1.22 1n9sM1 LEU 84 HD13 -0.04 0.00 -0.18 -0.04 0.93 0.66 1n9sM1 LEU 84 HD23 -0.06 -0.01 -0.16 -0.04 0.89 0.62 1n9sM1 PRO 85 HA 0.00 -0.05 0.37 -0.51 4.44 4.25 1n9sM1 PRO 85 HB2 -0.01 0.00 0.04 -0.04 2.28 2.28 1n9sM1 PRO 85 HB3 -0.01 0.02 0.12 -0.04 2.02 2.11 1n9sM1 PRO 85 HG2 -0.02 0.03 0.11 -0.04 2.03 2.11 1n9sM1 PRO 85 HG3 -0.02 0.03 0.08 -0.04 2.03 2.08 1n9sM1 PRO 85 HD2 -0.03 0.03 0.16 -0.04 3.68 3.81 1n9sM1 PRO 85 HD3 -0.02 0.18 0.19 -0.04 3.65 3.96 1n9sM1 ASN 86 H 0.01 0.12 0.14 -0.55 8.53 8.25 1n9sM1 ASN 86 HA 0.01 0.10 0.26 -0.75 4.76 4.38 1n9sM1 ASN 86 HB2 0.01 0.02 0.05 -0.04 2.88 2.92 1n9sM1 ASN 86 HB3 0.02 0.04 0.10 -0.04 2.79 2.90 1n9sM1 ASN 86 HD21 0.00 0.02 -0.09 -0.04 7.03 6.92 1n9sM1 ASN 86 HD22 0.00 0.08 -0.29 -0.04 7.74 7.49