============================================================================= 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 13 0.840 -0.375 8.807 0.396 -99.200 -91.000 TYR 14 0.840 -7.024 3.214 -1.351 -99.200 -91.000 TRP 43 1.040 1.735 1.297 3.467 -99.200 -91.000 TRP6 43 1.020 3.995 1.146 4.131 -99.200 -91.000 PHE 50 1.000 5.627 -0.695 -2.957 -99.200 -91.000 PHE 60 1.000 -2.971 -7.939 -5.159 -99.200 -91.000 PHE 70 1.000 -7.301 -8.756 5.122 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ksqA16 SER 1 HA -0.05 -0.04 0.13 -0.75 4.49 3.78 1ksqA16 SER 1 HB2 -0.02 0.01 -0.07 -0.04 3.95 3.83 1ksqA16 SER 1 HB3 -0.02 -0.03 0.09 -0.04 3.93 3.93 1ksqA16 ALA 2 H -0.07 0.21 0.10 -0.55 8.40 8.10 1ksqA16 ALA 2 HA -0.04 0.15 0.70 -0.75 4.34 4.40 1ksqA16 ALA 2 HB3 -0.09 0.00 -0.15 -0.04 1.41 1.13 1ksqA16 ASP 3 H -0.04 0.06 0.11 -0.55 8.40 7.99 1ksqA16 ASP 3 HA -0.04 0.24 0.90 -0.75 4.63 4.97 1ksqA16 ASP 3 HB2 -0.03 -0.03 0.07 -0.04 2.71 2.69 1ksqA16 ASP 3 HB3 -0.03 0.03 0.03 -0.04 2.70 2.69 1ksqA16 GLN 4 H -0.04 -0.03 0.04 -0.55 8.47 7.88 1ksqA16 GLN 4 HA -0.06 0.30 0.84 -0.75 4.36 4.69 1ksqA16 GLN 4 HB2 -0.04 -0.07 0.14 -0.04 2.15 2.15 1ksqA16 GLN 4 HB3 -0.04 0.06 -0.00 -0.04 2.02 1.99 1ksqA16 GLN 4 HG2 -0.03 0.12 -0.12 -0.04 2.40 2.32 1ksqA16 GLN 4 HG3 -0.03 -0.16 -0.46 -0.04 2.39 1.70 1ksqA16 GLN 4 HE21 -0.02 0.00 -0.03 -0.04 6.97 6.89 1ksqA16 GLN 4 HE22 -0.02 -0.01 -0.06 -0.04 7.69 7.56 1ksqA16 PRO 5 HA -0.11 -0.04 0.35 -0.51 4.44 4.13 1ksqA16 PRO 5 HB2 -0.15 0.05 0.18 -0.04 2.28 2.32 1ksqA16 PRO 5 HB3 -0.21 -0.02 0.07 -0.04 2.02 1.81 1ksqA16 PRO 5 HG2 -0.13 0.13 -0.00 -0.04 2.03 1.99 1ksqA16 PRO 5 HG3 -0.15 0.00 -0.07 -0.04 2.03 1.78 1ksqA16 PRO 5 HD2 -0.08 0.15 0.09 -0.04 3.68 3.80 1ksqA16 PRO 5 HD3 -0.08 0.19 -0.29 -0.04 3.65 3.43 1ksqA16 LYS 6 H -0.06 0.08 0.30 -0.55 8.42 8.19 1ksqA16 LYS 6 HA -0.05 0.15 0.47 -0.75 4.32 4.15 1ksqA16 LYS 6 HB2 -0.02 0.02 0.15 -0.04 1.87 1.98 1ksqA16 LYS 6 HB3 -0.01 -0.10 0.12 -0.04 1.79 1.76 1ksqA16 LYS 6 HG2 -0.02 -0.01 0.08 -0.04 1.46 1.46 1ksqA16 LYS 6 HG3 -0.03 0.12 0.06 -0.04 1.46 1.57 1ksqA16 LYS 6 HD2 -0.01 -0.00 0.04 -0.04 1.69 1.67 1ksqA16 LYS 6 HD3 -0.01 -0.02 0.04 -0.04 1.68 1.65 1ksqA16 LYS 6 HE2 -0.01 -0.01 0.02 -0.04 2.99 2.95 1ksqA16 LYS 6 HE3 -0.02 0.02 0.03 -0.04 2.99 2.98 1ksqA16 GLU 7 H -0.02 0.15 0.09 -0.55 8.60 8.28 1ksqA16 GLU 7 HA -0.03 0.11 0.39 -0.75 4.29 4.00 1ksqA16 GLU 7 HB2 0.01 0.01 0.17 -0.04 2.09 2.24 1ksqA16 GLU 7 HB3 -0.01 0.03 0.14 -0.04 1.99 2.11 1ksqA16 GLU 7 HG2 0.00 0.01 0.11 -0.04 2.34 2.42 1ksqA16 GLU 7 HG3 0.01 -0.01 0.06 -0.04 2.34 2.36 1ksqA16 GLU 8 H -0.04 0.95 0.03 -0.55 8.60 9.00 1ksqA16 GLU 8 HA 0.16 0.14 0.70 -0.75 4.29 4.53 1ksqA16 GLU 8 HB2 0.03 -0.07 0.15 -0.04 2.09 2.17 1ksqA16 GLU 8 HB3 0.33 0.03 -0.02 -0.04 1.99 2.29 1ksqA16 GLU 8 HG2 0.01 -0.14 -0.43 -0.04 2.34 1.74 1ksqA16 GLU 8 HG3 -0.03 -0.02 -0.02 -0.04 2.34 2.23 1ksqA16 LYS 9 H 0.21 0.31 0.09 -0.55 8.42 8.47 1ksqA16 LYS 9 HA 0.64 0.23 0.97 -0.75 4.32 5.40 1ksqA16 LYS 9 HB2 0.20 -0.10 -0.35 -0.04 1.87 1.58 1ksqA16 LYS 9 HB3 0.14 -0.04 -0.20 -0.04 1.79 1.65 1ksqA16 LYS 9 HG2 0.09 -0.01 -0.05 -0.04 1.46 1.45 1ksqA16 LYS 9 HG3 0.12 -0.01 0.14 -0.04 1.46 1.67 1ksqA16 LYS 9 HD2 0.16 0.16 -0.64 -0.04 1.69 1.33 1ksqA16 LYS 9 HD3 0.10 0.02 -0.22 -0.04 1.68 1.53 1ksqA16 LYS 9 HE2 0.06 -0.01 0.00 -0.04 2.99 3.00 1ksqA16 LYS 9 HE3 0.05 -0.05 -0.14 -0.04 2.99 2.82 1ksqA16 LYS 10 H 0.77 0.33 0.19 -0.55 8.42 9.15 1ksqA16 LYS 10 HA -0.08 0.21 0.84 -0.75 4.32 4.53 1ksqA16 LYS 10 HB2 -1.29 -0.06 -0.16 -0.04 1.87 0.32 1ksqA16 LYS 10 HB3 -0.96 0.27 0.14 -0.04 1.79 1.19 1ksqA16 LYS 10 HG2 -0.39 -0.06 -0.30 -0.04 1.46 0.66 1ksqA16 LYS 10 HG3 -0.26 -0.04 0.01 -0.04 1.46 1.13 1ksqA16 LYS 10 HD2 -0.08 0.02 0.09 -0.04 1.69 1.68 1ksqA16 LYS 10 HD3 -0.06 0.07 -0.28 -0.04 1.68 1.37 1ksqA16 LYS 10 HE2 -0.03 -0.02 -0.08 -0.04 2.99 2.82 1ksqA16 LYS 10 HE3 -0.10 -0.03 -0.05 -0.04 2.99 2.76 1ksqA16 GLU 11 H -0.27 0.30 0.29 -0.55 8.60 8.37 1ksqA16 GLU 11 HA 0.01 0.21 1.11 -0.75 4.29 4.86 1ksqA16 GLU 11 HB2 0.20 -0.15 0.21 -0.04 2.09 2.31 1ksqA16 GLU 11 HB3 -0.02 0.21 0.13 -0.04 1.99 2.27 1ksqA16 GLU 11 HG2 -0.01 0.04 0.02 -0.04 2.34 2.36 1ksqA16 GLU 11 HG3 -0.03 -0.10 -0.02 -0.04 2.34 2.16 1ksqA16 CYS 12 H 0.11 0.64 0.09 -0.55 8.50 8.80 1ksqA16 CYS 12 HA 0.33 -0.01 0.53 -0.75 4.58 4.68 1ksqA16 CYS 12 HB2 0.32 -0.09 -0.08 -0.04 2.97 3.08 1ksqA16 CYS 12 HB3 0.30 -0.02 -0.07 -0.04 2.97 3.14 1ksqA16 TYR 13 H 0.28 0.27 0.27 -0.55 8.29 8.57 1ksqA16 TYR 13 HA 0.18 0.13 0.65 -0.75 4.56 4.77 1ksqA16 TYR 13 HB2 0.04 0.11 -0.19 -0.04 3.06 2.98 1ksqA16 TYR 13 HB3 0.05 -0.13 -0.12 -0.04 2.98 2.74 1ksqA16 TYR 13 HD2 -0.01 0.04 -0.50 -0.04 7.15 6.64 1ksqA16 TYR 13 HE2 -0.05 -0.01 -0.13 -0.04 6.85 6.62 1ksqA16 TYR 14 H 0.28 0.24 0.12 -0.55 8.29 8.38 1ksqA16 TYR 14 HA 0.06 0.16 0.94 -0.75 4.56 4.98 1ksqA16 TYR 14 HB2 0.01 0.33 0.34 -0.04 3.06 3.70 1ksqA16 TYR 14 HB3 0.02 -0.02 0.07 -0.04 2.98 3.01 1ksqA16 TYR 14 HD2 0.03 -0.10 -0.13 -0.04 7.15 6.90 1ksqA16 TYR 14 HE2 0.06 -0.11 -0.26 -0.04 6.85 6.50 1ksqA16 ASN 15 H 0.15 0.32 0.12 -0.55 8.53 8.58 1ksqA16 ASN 15 HA 0.08 0.16 0.91 -0.75 4.76 5.16 1ksqA16 ASN 15 HB2 0.06 -0.01 0.20 -0.04 2.88 3.09 1ksqA16 ASN 15 HB3 0.05 0.09 0.31 -0.04 2.79 3.20 1ksqA16 ASN 15 HD21 0.07 0.06 -0.11 -0.04 7.03 7.02 1ksqA16 ASN 15 HD22 0.04 -0.05 0.01 -0.04 7.74 7.70 1ksqA16 LEU 16 H 0.15 -0.03 -0.70 -0.55 8.37 7.24 1ksqA16 LEU 16 HA 0.19 0.07 0.64 -0.75 4.35 4.50 1ksqA16 LEU 16 HB2 0.20 -0.35 0.04 -0.04 1.64 1.48 1ksqA16 LEU 16 HB3 0.52 0.07 -0.08 -0.04 1.64 2.10 1ksqA16 LEU 16 HG 0.18 0.09 -0.49 -0.04 1.64 1.39 1ksqA16 LEU 16 HD13 0.04 0.05 -0.33 -0.04 0.93 0.64 1ksqA16 LEU 16 HD23 -0.00 -0.01 -0.36 -0.04 0.89 0.48 1ksqA16 ASN 17 H 0.02 0.03 -0.04 -0.55 8.53 8.00 1ksqA16 ASN 17 HA -0.01 0.12 0.16 -0.75 4.76 4.28 1ksqA16 ASN 17 HB2 0.02 0.03 -0.02 -0.04 2.88 2.87 1ksqA16 ASN 17 HB3 0.00 0.05 -0.03 -0.04 2.79 2.77 1ksqA16 ASN 17 HD21 0.01 -0.02 -0.04 -0.04 7.03 6.94 1ksqA16 ASN 17 HD22 0.01 -0.04 -0.02 -0.04 7.74 7.64 1ksqA16 ASP 18 H -0.03 -0.10 -0.04 -0.55 8.40 7.68 1ksqA16 ASP 18 HA -0.08 -0.19 0.43 -0.75 4.63 4.03 1ksqA16 ASP 18 HB2 -0.20 0.23 -0.15 -0.04 2.71 2.56 1ksqA16 ASP 18 HB3 -0.23 -0.26 0.13 -0.04 2.70 2.31 1ksqA16 ALA 19 H -0.10 -0.36 -0.28 -0.55 8.40 7.11 1ksqA16 ALA 19 HA -0.03 0.05 0.24 -0.75 4.34 3.84 1ksqA16 ALA 19 HB3 -0.02 0.05 -0.02 -0.04 1.41 1.38 1ksqA16 SER 20 H -0.05 -0.48 -0.53 -0.55 8.46 6.85 1ksqA16 SER 20 HA -0.02 -0.05 0.34 -0.75 4.49 4.00 1ksqA16 SER 20 HB2 -0.01 -0.09 0.16 -0.04 3.95 3.98 1ksqA16 SER 20 HB3 -0.02 0.03 -0.12 -0.04 3.93 3.79 1ksqA16 LEU 21 H -0.02 -0.19 0.02 -0.55 8.37 7.64 1ksqA16 LEU 21 HA 0.00 0.07 0.31 -0.75 4.35 3.98 1ksqA16 LEU 21 HB2 0.00 -0.02 0.05 -0.04 1.64 1.63 1ksqA16 LEU 21 HB3 -0.01 0.44 -0.21 -0.04 1.64 1.82 1ksqA16 LEU 21 HG -0.01 -0.40 -0.47 -0.04 1.64 0.71 1ksqA16 LEU 21 HD13 0.01 -0.03 -0.37 -0.04 0.93 0.49 1ksqA16 LEU 21 HD23 -0.01 0.16 -0.25 -0.04 0.89 0.75 1ksqA16 CYS 22 H -0.02 0.01 0.01 -0.55 8.50 7.95 1ksqA16 CYS 22 HA 0.01 -0.48 0.34 -0.75 4.58 3.69 1ksqA16 CYS 22 HB2 0.14 0.08 -0.08 -0.04 2.97 3.06 1ksqA16 CYS 22 HB3 -0.08 -0.35 0.20 -0.04 2.97 2.70 1ksqA16 ASP 23 H 0.12 -0.27 -0.16 -0.55 8.40 7.54 1ksqA16 ASP 23 HA 0.07 0.13 1.05 -0.75 4.63 5.13 1ksqA16 ASP 23 HB2 0.04 -0.08 -0.01 -0.04 2.71 2.62 1ksqA16 ASP 23 HB3 0.07 0.34 0.54 -0.04 2.70 3.60 1ksqA16 ASN 24 H 0.07 0.14 0.02 -0.55 8.53 8.21 1ksqA16 ASN 24 HA -0.12 0.00 0.22 -0.75 4.76 4.11 1ksqA16 ASN 24 HB2 -0.15 -0.01 0.11 -0.04 2.88 2.80 1ksqA16 ASN 24 HB3 -0.02 0.02 0.09 -0.04 2.79 2.85 1ksqA16 ASN 24 HD21 0.01 -0.02 -0.00 -0.04 7.03 6.98 1ksqA16 ASN 24 HD22 -0.01 0.02 -0.08 -0.04 7.74 7.63 1ksqA16 VAL 25 H -0.10 0.04 -0.01 -0.55 8.24 7.62 1ksqA16 VAL 25 HA -0.06 -0.07 0.37 -0.75 4.13 3.62 1ksqA16 VAL 25 HB 0.01 0.17 0.57 -0.04 2.12 2.84 1ksqA16 VAL 25 HG13 -0.02 -0.01 -0.02 -0.04 0.97 0.88 1ksqA16 VAL 25 HG23 -0.00 -0.03 -0.34 -0.04 0.95 0.53 1ksqA16 LEU 26 H -0.12 0.06 0.08 -0.55 8.37 7.84 1ksqA16 LEU 26 HA -0.26 -0.03 0.39 -0.75 4.35 3.71 1ksqA16 LEU 26 HB2 -0.36 0.17 0.38 -0.04 1.64 1.79 1ksqA16 LEU 26 HB3 -0.65 0.03 0.09 -0.04 1.64 1.07 1ksqA16 LEU 26 HG -0.09 -0.05 -0.58 -0.04 1.64 0.88 1ksqA16 LEU 26 HD13 -0.08 0.02 -0.03 -0.04 0.93 0.80 1ksqA16 LEU 26 HD23 -0.12 -0.02 0.00 -0.04 0.89 0.72 1ksqA16 ALA 27 H -0.17 0.07 -0.03 -0.55 8.40 7.72 1ksqA16 ALA 27 HA 0.11 0.02 0.18 -0.75 4.34 3.90 1ksqA16 ALA 27 HB3 -0.12 -0.04 -0.54 -0.04 1.41 0.67 1ksqA16 PRO 28 HA -0.01 0.14 0.55 -0.51 4.44 4.62 1ksqA16 PRO 28 HB2 0.05 -0.13 0.24 -0.04 2.28 2.40 1ksqA16 PRO 28 HB3 0.01 0.05 0.14 -0.04 2.02 2.18 1ksqA16 PRO 28 HG2 0.13 -0.07 -0.09 -0.04 2.03 1.96 1ksqA16 PRO 28 HG3 0.07 0.25 0.14 -0.04 2.03 2.45 1ksqA16 PRO 28 HD2 0.20 -0.01 0.02 -0.04 3.68 3.85 1ksqA16 PRO 28 HD3 0.01 0.26 0.16 -0.04 3.65 4.03 1ksqA16 ASN 29 H 0.07 0.20 0.14 -0.55 8.53 8.39 1ksqA16 ASN 29 HA 0.10 0.22 1.18 -0.75 4.76 5.50 1ksqA16 ASN 29 HB2 0.06 -0.02 0.06 -0.04 2.88 2.94 1ksqA16 ASN 29 HB3 0.05 0.06 -0.18 -0.04 2.79 2.67 1ksqA16 ASN 29 HD21 0.01 0.02 -0.03 -0.04 7.03 6.99 1ksqA16 ASN 29 HD22 0.03 0.02 0.03 -0.04 7.74 7.78 1ksqA16 VAL 30 H 0.34 0.34 0.17 -0.55 8.24 8.53 1ksqA16 VAL 30 HA 0.16 0.20 0.65 -0.75 4.13 4.39 1ksqA16 VAL 30 HB 0.09 -0.06 0.21 -0.04 2.12 2.32 1ksqA16 VAL 30 HG13 0.13 0.07 -0.24 -0.04 0.97 0.88 1ksqA16 VAL 30 HG23 0.22 -0.02 -0.22 -0.04 0.95 0.89 1ksqA16 THR 31 H 0.05 0.16 0.16 -0.55 8.28 8.10 1ksqA16 THR 31 HA -0.04 0.38 0.89 -0.75 4.39 4.87 1ksqA16 THR 31 HB -0.22 -0.10 0.07 -0.04 4.32 4.03 1ksqA16 THR 31 HG23 -0.08 0.06 -0.16 -0.04 1.22 0.99 1ksqA16 LYS 32 H -1.80 0.48 0.25 -0.55 8.42 6.80 1ksqA16 LYS 32 HA -1.74 -0.08 0.28 -0.75 4.32 2.03 1ksqA16 LYS 32 HB2 -2.55 0.06 0.11 -0.04 1.87 -0.55 1ksqA16 LYS 32 HB3 -0.94 0.05 0.07 -0.04 1.79 0.92 1ksqA16 LYS 32 HG2 -0.16 -0.04 -0.18 -0.04 1.46 1.05 1ksqA16 LYS 32 HG3 0.11 0.02 0.02 -0.04 1.46 1.56 1ksqA16 LYS 32 HD2 -0.31 0.05 -0.14 -0.04 1.69 1.25 1ksqA16 LYS 32 HD3 -0.31 0.02 -0.09 -0.04 1.68 1.25 1ksqA16 LYS 32 HE2 -0.50 -0.02 -0.01 -0.04 2.99 2.42 1ksqA16 LYS 32 HE3 -0.40 -0.00 -0.04 -0.04 2.99 2.51 1ksqA16 GLN 33 H -0.45 0.01 -0.63 -0.55 8.47 6.85 1ksqA16 GLN 33 HA -0.20 -0.04 0.52 -0.75 4.36 3.88 1ksqA16 GLN 33 HB2 -0.23 -0.20 0.16 -0.04 2.15 1.84 1ksqA16 GLN 33 HB3 -0.21 0.36 0.19 -0.04 2.02 2.32 1ksqA16 GLN 33 HG2 -0.26 -0.10 0.03 -0.04 2.40 2.03 1ksqA16 GLN 33 HG3 -0.24 -0.08 0.04 -0.04 2.39 2.07 1ksqA16 GLN 33 HE21 -0.12 0.01 0.04 -0.04 6.97 6.86 1ksqA16 GLN 33 HE22 -0.15 -0.04 0.03 -0.04 7.69 7.49 1ksqA16 GLU 34 H -0.21 0.06 0.09 -0.55 8.60 7.99 1ksqA16 GLU 34 HA -0.19 0.12 0.44 -0.75 4.29 3.91 1ksqA16 GLU 34 HB2 -0.03 -0.17 0.13 -0.04 2.09 1.97 1ksqA16 GLU 34 HB3 -0.13 0.30 0.24 -0.04 1.99 2.36 1ksqA16 GLU 34 HG2 -0.15 -0.11 0.23 -0.04 2.34 2.27 1ksqA16 GLU 34 HG3 -0.14 -0.01 0.13 -0.04 2.34 2.27 1ksqA16 CYS 35 H -0.05 0.46 -0.29 -0.55 8.50 8.08 1ksqA16 CYS 35 HA 0.17 0.01 0.26 -0.75 4.58 4.26 1ksqA16 CYS 35 HB2 0.38 -0.04 -0.15 -0.04 2.97 3.13 1ksqA16 CYS 35 HB3 0.19 0.03 -0.23 -0.04 2.97 2.92 1ksqA16 CYS 36 H 0.05 0.22 -0.06 -0.55 8.50 8.16 1ksqA16 CYS 36 HA 0.06 -0.04 0.07 -0.75 4.58 3.92 1ksqA16 CYS 36 HB2 0.03 0.28 0.05 -0.04 2.97 3.30 1ksqA16 CYS 36 HB3 0.11 -0.15 -0.14 -0.04 2.97 2.75 1ksqA16 CYS 37 H 0.03 0.43 -0.85 -0.55 8.50 7.56 1ksqA16 CYS 37 HA 0.39 -0.12 0.23 -0.75 4.58 4.32 1ksqA16 CYS 37 HB2 -0.04 0.06 -0.13 -0.04 2.97 2.82 1ksqA16 CYS 37 HB3 0.07 0.27 0.06 -0.04 2.97 3.32 1ksqA16 THR 38 H 0.11 0.62 -0.02 -0.55 8.28 8.44 1ksqA16 THR 38 HA 0.12 -0.04 0.73 -0.75 4.39 4.45 1ksqA16 THR 38 HB 0.26 0.04 -0.09 -0.04 4.32 4.49 1ksqA16 THR 38 HG23 0.19 -0.06 0.12 -0.04 1.22 1.42 1ksqA16 SER 39 H -0.02 0.71 -0.06 -0.55 8.46 8.54 1ksqA16 SER 39 HA -1.66 -0.06 0.17 -0.75 4.49 2.19 1ksqA16 SER 39 HB2 -0.03 -0.19 -0.85 -0.04 3.95 2.85 1ksqA16 SER 39 HB3 -0.14 0.04 -0.03 -0.04 3.93 3.75 1ksqA16 GLY 40 H -0.16 0.24 -0.15 -0.55 8.43 7.82 1ksqA16 GLY 40 HA2 -0.11 -0.06 0.40 -0.51 4.01 3.73 1ksqA16 GLY 40 HA3 -0.13 0.14 0.71 -0.51 4.01 4.22 1ksqA16 ALA 41 H -0.19 -0.11 -0.16 -0.55 8.40 7.40 1ksqA16 ALA 41 HA -0.05 0.14 0.82 -0.75 4.34 4.49 1ksqA16 ALA 41 HB3 0.02 -0.04 -0.07 -0.04 1.41 1.27 1ksqA16 GLY 42 H 0.01 0.68 0.31 -0.55 8.43 8.88 1ksqA16 GLY 42 HA2 -0.07 0.14 0.54 -0.51 4.01 4.11 1ksqA16 GLY 42 HA3 -0.01 -0.09 0.12 -0.51 4.01 3.52 1ksqA16 TRP 43 H 0.29 0.49 0.16 -0.55 7.97 8.36 1ksqA16 TRP 43 HA 0.16 0.21 0.85 -0.75 4.62 5.09 1ksqA16 TRP 43 HB2 0.12 -0.06 -0.08 -0.04 3.23 3.16 1ksqA16 TRP 43 HB3 0.24 0.07 0.12 -0.04 3.23 3.62 1ksqA16 TRP 43 HD1 0.10 -0.07 -0.29 -0.04 7.22 6.92 1ksqA16 TRP 43 HE1 0.06 0.68 -0.10 -0.04 10.20 10.80 1ksqA16 TRP 43 HE3 0.13 0.02 -0.16 -0.04 7.59 7.53 1ksqA16 TRP 43 HZ2 0.02 -0.06 -0.17 -0.04 7.44 7.18 1ksqA16 TRP 43 HZ3 -0.03 0.05 -0.07 -0.04 7.13 7.04 1ksqA16 TRP 43 HH2 -0.00 -0.04 -0.24 -0.04 7.19 6.87 1ksqA16 GLY 44 H -0.55 0.63 0.15 -0.55 8.43 8.11 1ksqA16 GLY 44 HA2 -0.95 0.11 0.28 -0.51 4.01 2.94 1ksqA16 GLY 44 HA3 -0.26 0.07 0.49 -0.51 4.01 3.79 1ksqA16 ASP 45 H -0.24 0.54 -0.11 -0.55 8.40 8.05 1ksqA16 ASP 45 HA -0.17 0.12 0.92 -0.75 4.63 4.74 1ksqA16 ASP 45 HB2 -0.09 0.08 0.08 -0.04 2.71 2.74 1ksqA16 ASP 45 HB3 -0.13 0.02 0.05 -0.04 2.70 2.60 1ksqA16 ASN 46 H -0.05 0.28 -0.02 -0.55 8.53 8.19 1ksqA16 ASN 46 HA -0.24 -0.07 0.28 -0.75 4.76 3.98 1ksqA16 ASN 46 HB2 0.18 0.06 0.07 -0.04 2.88 3.15 1ksqA16 ASN 46 HB3 0.02 0.07 -0.04 -0.04 2.79 2.80 1ksqA16 ASN 46 HD21 0.05 0.05 -0.10 -0.04 7.03 6.99 1ksqA16 ASN 46 HD22 0.03 0.03 -0.08 -0.04 7.74 7.68 1ksqA16 CYS 47 H -0.32 0.06 0.05 -0.55 8.50 7.75 1ksqA16 CYS 47 HA -0.10 -0.35 0.40 -0.75 4.58 3.77 1ksqA16 CYS 47 HB2 -0.04 0.30 0.19 -0.04 2.97 3.38 1ksqA16 CYS 47 HB3 -0.03 -0.29 0.14 -0.04 2.97 2.75 1ksqA16 GLU 48 H -0.20 -0.01 -0.97 -0.55 8.60 6.88 1ksqA16 GLU 48 HA -0.06 0.20 0.72 -0.75 4.29 4.40 1ksqA16 GLU 48 HB2 -0.09 -0.11 0.19 -0.04 2.09 2.04 1ksqA16 GLU 48 HB3 -0.05 0.01 0.17 -0.04 1.99 2.07 1ksqA16 GLU 48 HG2 -0.06 -0.19 -0.75 -0.04 2.34 1.29 1ksqA16 GLU 48 HG3 -0.06 0.09 0.01 -0.04 2.34 2.34 1ksqA16 ILE 49 H -0.15 -0.34 -0.19 -0.55 8.25 7.01 1ksqA16 ILE 49 HA -0.11 0.11 0.35 -0.75 4.18 3.78 1ksqA16 ILE 49 HB -0.37 -0.28 -0.17 -0.04 1.89 1.03 1ksqA16 ILE 49 HG12 -0.18 0.06 -0.60 -0.04 1.49 0.73 1ksqA16 ILE 49 HG13 -0.15 0.05 -0.96 -0.04 1.21 0.11 1ksqA16 ILE 49 HG23 -0.09 0.00 -0.52 -0.04 0.93 0.28 1ksqA16 ILE 49 HD13 -1.11 0.02 -0.38 -0.04 0.88 -0.63 1ksqA16 PHE 50 H 0.18 0.07 -0.12 -0.55 8.34 7.91 1ksqA16 PHE 50 HA 0.03 0.26 0.79 -0.75 4.62 4.94 1ksqA16 PHE 50 HB2 0.07 0.08 0.01 -0.04 3.15 3.28 1ksqA16 PHE 50 HB3 0.17 0.07 0.06 -0.04 3.06 3.33 1ksqA16 PHE 50 HD2 0.16 0.02 0.04 -0.04 7.28 7.45 1ksqA16 PHE 50 HE2 0.03 -0.04 -0.07 -0.04 7.38 7.25 1ksqA16 PHE 50 HZ 0.02 -0.08 -0.09 -0.04 7.32 7.12 1ksqA16 PRO 51 HA -0.18 0.27 0.52 -0.51 4.44 4.54 1ksqA16 PRO 51 HB2 -0.17 -0.03 0.12 -0.04 2.28 2.15 1ksqA16 PRO 51 HB3 -0.11 0.11 0.05 -0.04 2.02 2.03 1ksqA16 PRO 51 HG2 -0.05 0.05 0.03 -0.04 2.03 2.02 1ksqA16 PRO 51 HG3 -0.06 0.04 -0.03 -0.04 2.03 1.94 1ksqA16 PRO 51 HD2 -0.00 0.13 0.13 -0.04 3.68 3.90 1ksqA16 PRO 51 HD3 -0.03 0.07 -0.16 -0.04 3.65 3.50 1ksqA16 CYS 52 H -0.22 0.49 -0.03 -0.55 8.50 8.21 1ksqA16 CYS 52 HA -0.23 0.04 0.57 -0.75 4.58 4.20 1ksqA16 CYS 52 HB2 -0.01 -0.07 -0.06 -0.04 2.97 2.79 1ksqA16 CYS 52 HB3 -0.70 0.09 -0.14 -0.04 2.97 2.18 1ksqA16 PRO 53 HA 0.02 0.05 0.26 -0.51 4.44 4.25 1ksqA16 PRO 53 HB2 0.16 -0.43 0.18 -0.04 2.28 2.15 1ksqA16 PRO 53 HB3 0.35 0.08 -0.06 -0.04 2.02 2.36 1ksqA16 PRO 53 HG2 -0.21 -0.03 -0.03 -0.04 2.03 1.73 1ksqA16 PRO 53 HG3 0.06 0.35 0.05 -0.04 2.03 2.45 1ksqA16 PRO 53 HD2 -0.09 0.19 0.03 -0.04 3.68 3.77 1ksqA16 PRO 53 HD3 -0.06 -0.03 0.40 -0.04 3.65 3.92 1ksqA16 VAL 54 H 0.08 -0.16 0.12 -0.55 8.24 7.73 1ksqA16 VAL 54 HA -0.05 0.34 0.84 -0.75 4.13 4.51 1ksqA16 VAL 54 HB -0.01 0.10 -0.07 -0.04 2.12 2.11 1ksqA16 VAL 54 HG13 0.07 -0.06 -0.11 -0.04 0.97 0.83 1ksqA16 VAL 54 HG23 -0.00 0.07 0.05 -0.04 0.95 1.03 1ksqA16 LEU 55 H -0.14 -0.16 0.03 -0.55 8.37 7.54 1ksqA16 LEU 55 HA -0.52 -0.05 0.39 -0.75 4.35 3.41 1ksqA16 LEU 55 HB2 -0.14 0.08 -0.51 -0.04 1.64 1.02 1ksqA16 LEU 55 HB3 -0.12 0.07 -0.00 -0.04 1.64 1.56 1ksqA16 LEU 55 HG -0.23 -0.01 0.03 -0.04 1.64 1.39 1ksqA16 LEU 55 HD13 -0.61 -0.03 0.04 -0.04 0.93 0.29 1ksqA16 LEU 55 HD23 -0.13 0.02 -0.05 -0.04 0.89 0.70 1ksqA16 GLY 56 H 0.01 0.10 0.10 -0.55 8.43 8.10 1ksqA16 GLY 56 HA2 0.12 0.03 0.36 -0.51 4.01 4.00 1ksqA16 GLY 56 HA3 0.04 0.07 0.37 -0.51 4.01 3.97 1ksqA16 THR 57 H 0.16 0.03 -0.14 -0.55 8.28 7.78 1ksqA16 THR 57 HA 0.05 0.16 0.37 -0.75 4.39 4.21 1ksqA16 THR 57 HB 0.05 -0.26 0.03 -0.04 4.32 4.11 1ksqA16 THR 57 HG23 0.02 0.05 0.11 -0.04 1.22 1.37 1ksqA16 ALA 58 H 0.05 0.19 0.06 -0.55 8.40 8.15 1ksqA16 ALA 58 HA 0.03 0.15 0.35 -0.75 4.34 4.12 1ksqA16 ALA 58 HB3 0.04 0.04 0.07 -0.04 1.41 1.52 1ksqA16 GLU 59 H 0.08 0.12 -0.03 -0.55 8.60 8.23 1ksqA16 GLU 59 HA 0.15 0.13 0.27 -0.75 4.29 4.09 1ksqA16 GLU 59 HB2 0.11 0.07 0.09 -0.04 2.09 2.31 1ksqA16 GLU 59 HB3 0.11 -0.31 0.08 -0.04 1.99 1.83 1ksqA16 GLU 59 HG2 0.33 -0.05 -0.07 -0.04 2.34 2.51 1ksqA16 GLU 59 HG3 0.45 0.02 -0.00 -0.04 2.34 2.77 1ksqA16 PHE 60 H 0.20 -0.02 -0.14 -0.55 8.34 7.83 1ksqA16 PHE 60 HA 0.01 0.06 0.30 -0.75 4.62 4.24 1ksqA16 PHE 60 HB2 -0.00 -0.41 0.14 -0.04 3.15 2.84 1ksqA16 PHE 60 HB3 0.00 -0.06 0.00 -0.04 3.06 2.96 1ksqA16 PHE 60 HD2 0.00 -0.05 -0.01 -0.04 7.28 7.18 1ksqA16 PHE 60 HE2 0.01 0.14 0.03 -0.04 7.38 7.53 1ksqA16 PHE 60 HZ 0.03 -0.12 -0.07 -0.04 7.32 7.11 1ksqA16 THR 61 H 0.15 0.06 -0.18 -0.55 8.28 7.76 1ksqA16 THR 61 HA -0.24 0.10 0.27 -0.75 4.39 3.76 1ksqA16 THR 61 HB 0.04 -0.01 0.15 -0.04 4.32 4.47 1ksqA16 THR 61 HG23 -0.00 0.03 -0.04 -0.04 1.22 1.17 1ksqA16 GLU 62 H -0.04 0.46 -0.80 -0.55 8.60 7.68 1ksqA16 GLU 62 HA -0.08 0.01 0.52 -0.75 4.29 3.98 1ksqA16 GLU 62 HB2 -0.01 0.07 0.15 -0.04 2.09 2.26 1ksqA16 GLU 62 HB3 -0.06 -0.12 -0.01 -0.04 1.99 1.76 1ksqA16 GLU 62 HG2 -0.01 0.09 -0.04 -0.04 2.34 2.34 1ksqA16 GLU 62 HG3 0.01 -0.20 -0.25 -0.04 2.34 1.86 1ksqA16 MET 63 H -0.08 0.40 0.16 -0.55 8.47 8.39 1ksqA16 MET 63 HA -0.16 -0.03 0.54 -0.75 4.52 4.12 1ksqA16 MET 63 HB2 -0.08 0.13 0.07 -0.04 2.15 2.23 1ksqA16 MET 63 HB3 -0.01 -0.09 -0.09 -0.04 2.03 1.80 1ksqA16 MET 63 HG2 -0.10 0.19 0.19 -0.04 2.63 2.87 1ksqA16 MET 63 HG3 0.10 -0.08 -0.34 -0.04 2.56 2.19 1ksqA16 MET 63 HE3 0.21 -0.04 -0.11 -0.04 2.10 2.11 1ksqA16 CYS 64 H -0.46 0.56 -0.07 -0.55 8.50 7.97 1ksqA16 CYS 64 HA -0.22 0.22 0.82 -0.75 4.58 4.64 1ksqA16 CYS 64 HB2 -0.32 -0.05 -0.06 -0.04 2.97 2.50 1ksqA16 CYS 64 HB3 -1.65 -0.06 -0.05 -0.04 2.97 1.17 1ksqA16 PRO 65 HA -0.13 0.22 0.42 -0.51 4.44 4.43 1ksqA16 PRO 65 HB2 -0.06 -0.03 0.05 -0.04 2.28 2.20 1ksqA16 PRO 65 HB3 -0.10 0.10 0.04 -0.04 2.02 2.02 1ksqA16 PRO 65 HG2 -0.07 -0.03 -0.05 -0.04 2.03 1.83 1ksqA16 PRO 65 HG3 -0.12 0.02 0.01 -0.04 2.03 1.90 1ksqA16 PRO 65 HD2 -0.15 -0.00 0.16 -0.04 3.68 3.64 1ksqA16 PRO 65 HD3 -0.18 0.43 -0.10 -0.04 3.65 3.75 1ksqA16 LYS 66 H -0.05 -0.02 -0.54 -0.55 8.42 7.25 1ksqA16 LYS 66 HA 0.03 0.21 0.91 -0.75 4.32 4.72 1ksqA16 LYS 66 HB2 0.16 -0.03 -0.05 -0.04 1.87 1.91 1ksqA16 LYS 66 HB3 0.17 0.01 0.09 -0.04 1.79 2.01 1ksqA16 LYS 66 HG2 0.05 0.03 0.04 -0.04 1.46 1.54 1ksqA16 LYS 66 HG3 0.11 -0.03 -0.03 -0.04 1.46 1.46 1ksqA16 LYS 66 HD2 0.04 0.05 -0.05 -0.04 1.69 1.69 1ksqA16 LYS 66 HD3 0.03 -0.00 -0.11 -0.04 1.68 1.56 1ksqA16 LYS 66 HE2 0.03 -0.02 -0.02 -0.04 2.99 2.94 1ksqA16 LYS 66 HE3 -0.04 0.00 -0.02 -0.04 2.99 2.89 1ksqA16 GLY 67 H 0.13 0.19 0.04 -0.55 8.43 8.24 1ksqA16 GLY 67 HA2 0.25 0.02 0.36 -0.51 4.01 4.13 1ksqA16 GLY 67 HA3 0.13 0.10 0.31 -0.51 4.01 4.05 1ksqA16 LYS 68 H 0.30 0.06 0.11 -0.55 8.42 8.34 1ksqA16 LYS 68 HA 0.27 0.13 0.28 -0.75 4.32 4.25 1ksqA16 LYS 68 HB2 0.02 -0.04 0.18 -0.04 1.87 1.99 1ksqA16 LYS 68 HB3 0.06 -0.03 0.09 -0.04 1.79 1.87 1ksqA16 LYS 68 HG2 0.09 -0.12 0.11 -0.04 1.46 1.50 1ksqA16 LYS 68 HG3 0.00 0.10 0.14 -0.04 1.46 1.66 1ksqA16 LYS 68 HD2 0.03 -0.03 -0.08 -0.04 1.69 1.58 1ksqA16 LYS 68 HD3 0.04 0.02 0.01 -0.04 1.68 1.71 1ksqA16 LYS 68 HE2 -0.05 -0.05 0.04 -0.04 2.99 2.90 1ksqA16 LYS 68 HE3 -0.01 -0.03 0.01 -0.04 2.99 2.92 1ksqA16 GLY 69 H 0.16 0.11 0.03 -0.55 8.43 8.18 1ksqA16 GLY 69 HA2 0.12 -0.07 0.42 -0.51 4.01 3.96 1ksqA16 GLY 69 HA3 0.07 0.20 0.74 -0.51 4.01 4.51 1ksqA16 PHE 70 H 0.22 0.05 0.06 -0.55 8.34 8.12 1ksqA16 PHE 70 HA 0.04 0.12 0.50 -0.75 4.62 4.53 1ksqA16 PHE 70 HB2 0.04 0.19 -0.34 -0.04 3.15 3.00 1ksqA16 PHE 70 HB3 0.03 0.00 0.15 -0.04 3.06 3.20 1ksqA16 PHE 70 HD2 0.01 -0.03 -0.05 -0.04 7.28 7.17 1ksqA16 PHE 70 HE2 0.00 -0.02 -0.01 -0.04 7.38 7.31 1ksqA16 PHE 70 HZ -0.00 -0.01 0.00 -0.04 7.32 7.27 1ksqA16 VAL 71 H 0.20 0.15 0.01 -0.55 8.24 8.06 1ksqA16 VAL 71 HA 0.18 0.12 0.37 -0.75 4.13 4.04 1ksqA16 VAL 71 HB 0.15 0.45 -0.62 -0.04 2.12 2.05 1ksqA16 VAL 71 HG13 0.24 -0.03 -0.23 -0.04 0.97 0.91 1ksqA16 VAL 71 HG23 0.14 -0.03 -0.17 -0.04 0.95 0.85 1ksqA16 PRO 72 HA 0.06 0.04 0.33 -0.51 4.44 4.36 1ksqA16 PRO 72 HB2 0.04 0.01 0.18 -0.04 2.28 2.47 1ksqA16 PRO 72 HB3 0.05 0.07 0.12 -0.04 2.02 2.22 1ksqA16 PRO 72 HG2 0.10 -0.03 0.05 -0.04 2.03 2.11 1ksqA16 PRO 72 HG3 0.07 0.10 0.08 -0.04 2.03 2.25 1ksqA16 PRO 72 HD2 0.12 0.10 0.15 -0.04 3.68 4.01 1ksqA16 PRO 72 HD3 0.10 0.17 0.11 -0.04 3.65 3.99 1ksqA16 ALA 73 H 0.05 0.03 0.33 -0.55 8.40 8.27 1ksqA16 ALA 73 HA -0.09 0.01 0.34 -0.75 4.34 3.85 1ksqA16 ALA 73 HB3 -0.16 -0.00 -0.20 -0.04 1.41 1.01 1ksqA16 GLY 74 H 0.12 0.48 0.21 -0.55 8.43 8.69 1ksqA16 GLY 74 HA2 0.08 0.29 0.89 -0.51 4.01 4.76 1ksqA16 GLY 74 HA3 0.13 -0.01 0.39 -0.51 4.01 4.01 1ksqA16 GLU 75 H 0.03 0.08 -0.34 -0.55 8.60 7.83 1ksqA16 GLU 75 HA 0.02 0.31 0.68 -0.75 4.29 4.55 1ksqA16 GLU 75 HB2 0.01 0.04 0.01 -0.04 2.09 2.11 1ksqA16 GLU 75 HB3 0.01 0.09 -0.02 -0.04 1.99 2.03 1ksqA16 GLU 75 HG2 0.06 -0.05 -0.25 -0.04 2.34 2.05 1ksqA16 GLU 75 HG3 0.03 -0.08 -0.01 -0.04 2.34 2.24