============================================================================= 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 -0.163 9.348 0.193 -99.200 -91.000 TYR 14 0.840 -6.403 3.376 -0.754 -99.200 -91.000 TRP 43 1.040 1.849 1.726 3.555 -99.200 -91.000 TRP6 43 1.020 4.021 1.261 4.351 -99.200 -91.000 PHE 50 1.000 7.276 3.285 0.347 -99.200 -91.000 PHE 60 1.000 -2.876 -7.376 -4.974 -99.200 -91.000 PHE 70 1.000 -9.293 -11.502 0.619 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1ksqA13 SER 1 HA -0.03 -0.16 0.10 -0.75 4.49 3.65 1ksqA13 SER 1 HB2 -0.03 0.04 -0.04 -0.04 3.95 3.87 1ksqA13 SER 1 HB3 -0.03 -0.02 -0.15 -0.04 3.93 3.69 1ksqA13 ALA 2 H -0.03 -0.05 0.03 -0.55 8.40 7.81 1ksqA13 ALA 2 HA -0.02 0.25 0.90 -0.75 4.34 4.72 1ksqA13 ALA 2 HB3 -0.02 -0.00 0.01 -0.04 1.41 1.36 1ksqA13 ASP 3 H -0.02 -0.11 0.03 -0.55 8.40 7.74 1ksqA13 ASP 3 HA -0.02 0.26 0.92 -0.75 4.63 5.04 1ksqA13 ASP 3 HB2 -0.02 -0.13 0.18 -0.04 2.71 2.70 1ksqA13 ASP 3 HB3 -0.02 0.06 0.03 -0.04 2.70 2.73 1ksqA13 GLN 4 H -0.03 0.10 0.13 -0.55 8.47 8.13 1ksqA13 GLN 4 HA -0.05 0.29 0.85 -0.75 4.36 4.71 1ksqA13 GLN 4 HB2 -0.04 -0.01 -0.00 -0.04 2.15 2.05 1ksqA13 GLN 4 HB3 -0.05 0.13 0.08 -0.04 2.02 2.14 1ksqA13 GLN 4 HG2 -0.03 -0.05 -0.65 -0.04 2.40 1.62 1ksqA13 GLN 4 HG3 -0.03 -0.06 -0.04 -0.04 2.39 2.21 1ksqA13 GLN 4 HE21 -0.05 0.12 -0.03 -0.04 6.97 6.98 1ksqA13 GLN 4 HE22 -0.05 -0.01 -0.00 -0.04 7.69 7.59 1ksqA13 PRO 5 HA -0.05 -0.05 0.39 -0.51 4.44 4.22 1ksqA13 PRO 5 HB2 -0.15 0.06 0.04 -0.04 2.28 2.19 1ksqA13 PRO 5 HB3 -0.15 -0.04 0.08 -0.04 2.02 1.87 1ksqA13 PRO 5 HG2 -0.11 0.03 0.02 -0.04 2.03 1.92 1ksqA13 PRO 5 HG3 -0.07 0.02 -0.01 -0.04 2.03 1.93 1ksqA13 PRO 5 HD2 -0.08 0.21 0.18 -0.04 3.68 3.95 1ksqA13 PRO 5 HD3 -0.06 0.21 0.08 -0.04 3.65 3.84 1ksqA13 LYS 6 H -0.02 0.03 0.19 -0.55 8.42 8.06 1ksqA13 LYS 6 HA -0.02 0.22 0.54 -0.75 4.32 4.30 1ksqA13 LYS 6 HB2 0.01 0.07 0.20 -0.04 1.87 2.10 1ksqA13 LYS 6 HB3 0.03 -0.19 0.17 -0.04 1.79 1.76 1ksqA13 LYS 6 HG2 0.02 0.00 0.11 -0.04 1.46 1.56 1ksqA13 LYS 6 HG3 0.00 0.05 0.17 -0.04 1.46 1.64 1ksqA13 LYS 6 HD2 0.01 0.00 0.06 -0.04 1.69 1.72 1ksqA13 LYS 6 HD3 0.00 0.02 0.05 -0.04 1.68 1.71 1ksqA13 LYS 6 HE2 -0.01 0.03 0.01 -0.04 2.99 2.97 1ksqA13 LYS 6 HE3 -0.01 -0.01 -0.03 -0.04 2.99 2.89 1ksqA13 GLU 7 H 0.01 0.15 0.15 -0.55 8.60 8.37 1ksqA13 GLU 7 HA -0.01 0.17 0.50 -0.75 4.29 4.19 1ksqA13 GLU 7 HB2 0.02 0.03 0.12 -0.04 2.09 2.21 1ksqA13 GLU 7 HB3 0.01 0.03 0.10 -0.04 1.99 2.09 1ksqA13 GLU 7 HG2 0.03 -0.00 0.04 -0.04 2.34 2.36 1ksqA13 GLU 7 HG3 0.06 -0.01 -0.30 -0.04 2.34 2.05 1ksqA13 GLU 8 H 0.07 -0.06 -0.43 -0.55 8.60 7.63 1ksqA13 GLU 8 HA 0.20 0.01 0.30 -0.75 4.29 4.05 1ksqA13 GLU 8 HB2 0.40 -0.03 0.03 -0.04 2.09 2.45 1ksqA13 GLU 8 HB3 0.49 0.07 -0.04 -0.04 1.99 2.46 1ksqA13 GLU 8 HG2 0.12 -0.04 0.06 -0.04 2.34 2.44 1ksqA13 GLU 8 HG3 0.13 -0.06 0.04 -0.04 2.34 2.41 1ksqA13 LYS 9 H 0.24 0.11 0.17 -0.55 8.42 8.38 1ksqA13 LYS 9 HA 0.61 0.16 0.76 -0.75 4.32 5.10 1ksqA13 LYS 9 HB2 0.21 -0.03 -0.26 -0.04 1.87 1.75 1ksqA13 LYS 9 HB3 0.16 0.10 -0.03 -0.04 1.79 1.98 1ksqA13 LYS 9 HG2 0.10 -0.00 0.01 -0.04 1.46 1.52 1ksqA13 LYS 9 HG3 0.13 -0.07 0.17 -0.04 1.46 1.64 1ksqA13 LYS 9 HD2 0.14 0.04 -0.53 -0.04 1.69 1.30 1ksqA13 LYS 9 HD3 0.09 0.03 -0.10 -0.04 1.68 1.66 1ksqA13 LYS 9 HE2 0.06 -0.02 0.00 -0.04 2.99 2.99 1ksqA13 LYS 9 HE3 0.05 -0.05 -0.12 -0.04 2.99 2.82 1ksqA13 LYS 10 H 0.92 0.67 0.28 -0.55 8.42 9.74 1ksqA13 LYS 10 HA -0.13 0.17 0.75 -0.75 4.32 4.36 1ksqA13 LYS 10 HB2 -1.66 -0.04 -0.25 -0.04 1.87 -0.12 1ksqA13 LYS 10 HB3 -1.40 0.11 -0.11 -0.04 1.79 0.34 1ksqA13 LYS 10 HG2 -0.60 -0.04 -0.22 -0.04 1.46 0.55 1ksqA13 LYS 10 HG3 -0.41 -0.00 -0.38 -0.04 1.46 0.64 1ksqA13 LYS 10 HD2 -0.14 -0.00 0.09 -0.04 1.69 1.59 1ksqA13 LYS 10 HD3 -0.15 0.16 -0.17 -0.04 1.68 1.48 1ksqA13 LYS 10 HE2 -0.08 -0.02 -0.06 -0.04 2.99 2.79 1ksqA13 LYS 10 HE3 -0.17 -0.04 -0.03 -0.04 2.99 2.70 1ksqA13 GLU 11 H -0.28 0.24 0.16 -0.55 8.60 8.17 1ksqA13 GLU 11 HA 0.04 0.16 0.62 -0.75 4.29 4.36 1ksqA13 GLU 11 HB2 -0.01 -0.08 0.28 -0.04 2.09 2.24 1ksqA13 GLU 11 HB3 0.09 0.12 0.02 -0.04 1.99 2.19 1ksqA13 GLU 11 HG2 0.03 0.08 -0.13 -0.04 2.34 2.28 1ksqA13 GLU 11 HG3 0.00 -0.08 -0.05 -0.04 2.34 2.17 1ksqA13 CYS 12 H 0.16 0.69 0.30 -0.55 8.50 9.10 1ksqA13 CYS 12 HA 0.25 -0.04 0.47 -0.75 4.58 4.51 1ksqA13 CYS 12 HB2 0.24 -0.04 0.16 -0.04 2.97 3.29 1ksqA13 CYS 12 HB3 0.22 -0.05 0.13 -0.04 2.97 3.23 1ksqA13 TYR 13 H -0.09 0.35 0.33 -0.55 8.29 8.34 1ksqA13 TYR 13 HA -0.03 0.07 0.80 -0.75 4.56 4.65 1ksqA13 TYR 13 HB2 -0.13 0.06 -0.17 -0.04 3.06 2.78 1ksqA13 TYR 13 HB3 -0.08 -0.20 0.03 -0.04 2.98 2.69 1ksqA13 TYR 13 HD2 -0.10 0.17 -0.46 -0.04 7.15 6.72 1ksqA13 TYR 13 HE2 -0.09 -0.01 -0.36 -0.04 6.85 6.35 1ksqA13 TYR 14 H 0.17 0.19 0.04 -0.55 8.29 8.15 1ksqA13 TYR 14 HA 0.05 0.14 0.80 -0.75 4.56 4.80 1ksqA13 TYR 14 HB2 -0.01 0.01 0.07 -0.04 3.06 3.09 1ksqA13 TYR 14 HB3 0.01 0.12 0.17 -0.04 2.98 3.24 1ksqA13 TYR 14 HD2 0.01 0.10 0.09 -0.04 7.15 7.30 1ksqA13 TYR 14 HE2 0.05 -0.02 -0.04 -0.04 6.85 6.80 1ksqA13 ASN 15 H 0.07 -0.03 -0.30 -0.55 8.53 7.72 1ksqA13 ASN 15 HA 0.06 0.24 0.59 -0.75 4.76 4.90 1ksqA13 ASN 15 HB2 0.02 -0.13 -0.48 -0.04 2.88 2.25 1ksqA13 ASN 15 HB3 -0.01 -0.08 -0.59 -0.04 2.79 2.06 1ksqA13 ASN 15 HD21 0.04 0.14 0.03 -0.04 7.03 7.19 1ksqA13 ASN 15 HD22 0.02 -0.02 -0.00 -0.04 7.74 7.69 1ksqA13 LEU 16 H 0.14 -0.12 -0.25 -0.55 8.37 7.59 1ksqA13 LEU 16 HA 0.23 0.18 0.44 -0.75 4.35 4.44 1ksqA13 LEU 16 HB2 0.01 -0.22 0.01 -0.04 1.64 1.41 1ksqA13 LEU 16 HB3 0.47 0.09 -0.05 -0.04 1.64 2.10 1ksqA13 LEU 16 HG 0.07 0.03 -0.09 -0.04 1.64 1.60 1ksqA13 LEU 16 HD13 0.07 0.07 -0.40 -0.04 0.93 0.62 1ksqA13 LEU 16 HD23 -0.00 0.03 -0.19 -0.04 0.89 0.68 1ksqA13 ASN 17 H 0.02 -0.01 0.00 -0.55 8.53 7.99 1ksqA13 ASN 17 HA 0.03 0.05 0.20 -0.75 4.76 4.28 1ksqA13 ASN 17 HB2 0.03 0.05 -0.15 -0.04 2.88 2.78 1ksqA13 ASN 17 HB3 0.02 -0.02 0.18 -0.04 2.79 2.93 1ksqA13 ASN 17 HD21 0.02 -0.02 -0.02 -0.04 7.03 6.98 1ksqA13 ASN 17 HD22 0.02 -0.04 0.02 -0.04 7.74 7.69 1ksqA13 ASP 18 H -0.00 0.03 0.01 -0.55 8.40 7.89 1ksqA13 ASP 18 HA 0.02 0.06 0.39 -0.75 4.63 4.34 1ksqA13 ASP 18 HB2 0.02 0.01 -0.33 -0.04 2.71 2.37 1ksqA13 ASP 18 HB3 0.01 0.09 0.34 -0.04 2.70 3.10 1ksqA13 ALA 19 H 0.02 0.28 0.15 -0.55 8.40 8.30 1ksqA13 ALA 19 HA -0.10 -0.06 0.35 -0.75 4.34 3.78 1ksqA13 ALA 19 HB3 0.02 -0.04 0.24 -0.04 1.41 1.59 1ksqA13 SER 20 H -0.03 0.67 0.32 -0.55 8.46 8.88 1ksqA13 SER 20 HA -0.01 0.07 0.39 -0.75 4.49 4.18 1ksqA13 SER 20 HB2 -0.00 -0.03 0.20 -0.04 3.95 4.08 1ksqA13 SER 20 HB3 -0.00 0.21 -0.15 -0.04 3.93 3.95 1ksqA13 LEU 21 H -0.02 0.05 0.25 -0.55 8.37 8.11 1ksqA13 LEU 21 HA 0.01 0.03 0.34 -0.75 4.35 3.97 1ksqA13 LEU 21 HB2 0.01 -0.05 0.09 -0.04 1.64 1.66 1ksqA13 LEU 21 HB3 0.01 0.29 0.21 -0.04 1.64 2.11 1ksqA13 LEU 21 HG 0.01 -0.09 -0.10 -0.04 1.64 1.42 1ksqA13 LEU 21 HD13 0.02 -0.12 -0.28 -0.04 0.93 0.51 1ksqA13 LEU 21 HD23 0.01 -0.04 -0.02 -0.04 0.89 0.80 1ksqA13 CYS 22 H -0.01 0.35 0.09 -0.55 8.50 8.38 1ksqA13 CYS 22 HA 0.04 -0.05 -0.11 -0.75 4.58 3.71 1ksqA13 CYS 22 HB2 -0.05 0.11 -0.18 -0.04 2.97 2.81 1ksqA13 CYS 22 HB3 -0.06 -0.33 -0.16 -0.04 2.97 2.38 1ksqA13 ASP 23 H 0.10 0.21 0.28 -0.55 8.40 8.44 1ksqA13 ASP 23 HA 0.10 0.13 0.87 -0.75 4.63 4.98 1ksqA13 ASP 23 HB2 0.03 0.06 0.15 -0.04 2.71 2.91 1ksqA13 ASP 23 HB3 0.03 -0.11 0.16 -0.04 2.70 2.75 1ksqA13 ASN 24 H -0.02 0.21 0.12 -0.55 8.53 8.30 1ksqA13 ASN 24 HA -0.28 -0.03 0.64 -0.75 4.76 4.33 1ksqA13 ASN 24 HB2 -0.48 -0.13 0.05 -0.04 2.88 2.28 1ksqA13 ASN 24 HB3 -1.04 0.10 -0.25 -0.04 2.79 1.57 1ksqA13 ASN 24 HD21 -0.16 -0.03 -0.12 -0.04 7.03 6.67 1ksqA13 ASN 24 HD22 -0.07 0.01 -0.11 -0.04 7.74 7.54 1ksqA13 VAL 25 H -0.16 0.03 0.04 -0.55 8.24 7.59 1ksqA13 VAL 25 HA -0.05 0.09 0.39 -0.75 4.13 3.80 1ksqA13 VAL 25 HB -0.03 0.27 -0.21 -0.04 2.12 2.11 1ksqA13 VAL 25 HG13 -0.01 -0.05 -0.20 -0.04 0.97 0.66 1ksqA13 VAL 25 HG23 -0.03 -0.00 0.04 -0.04 0.95 0.92 1ksqA13 LEU 26 H -0.02 0.03 -0.00 -0.55 8.37 7.83 1ksqA13 LEU 26 HA -0.03 0.11 0.61 -0.75 4.35 4.28 1ksqA13 LEU 26 HB2 -0.09 -0.01 -0.03 -0.04 1.64 1.48 1ksqA13 LEU 26 HB3 -0.12 0.02 0.03 -0.04 1.64 1.54 1ksqA13 LEU 26 HG -0.04 0.19 0.20 -0.04 1.64 1.95 1ksqA13 LEU 26 HD13 -0.05 0.01 -0.14 -0.04 0.93 0.71 1ksqA13 LEU 26 HD23 -0.06 -0.01 -0.01 -0.04 0.89 0.77 1ksqA13 ALA 27 H 0.01 0.24 0.03 -0.55 8.40 8.13 1ksqA13 ALA 27 HA 0.30 0.13 0.54 -0.75 4.34 4.55 1ksqA13 ALA 27 HB3 0.19 -0.03 -0.18 -0.04 1.41 1.35 1ksqA13 PRO 28 HA 0.06 0.15 0.57 -0.51 4.44 4.71 1ksqA13 PRO 28 HB2 0.08 0.06 -0.02 -0.04 2.28 2.37 1ksqA13 PRO 28 HB3 0.06 0.07 0.05 -0.04 2.02 2.16 1ksqA13 PRO 28 HG2 0.15 -0.02 -0.09 -0.04 2.03 2.03 1ksqA13 PRO 28 HG3 0.10 0.08 -0.00 -0.04 2.03 2.17 1ksqA13 PRO 28 HD2 0.28 0.05 0.20 -0.04 3.68 4.17 1ksqA13 PRO 28 HD3 0.14 0.18 0.11 -0.04 3.65 4.04 1ksqA13 ASN 29 H 0.07 0.16 0.10 -0.55 8.53 8.31 1ksqA13 ASN 29 HA 0.10 0.28 0.54 -0.75 4.76 4.93 1ksqA13 ASN 29 HB2 0.07 0.01 0.15 -0.04 2.88 3.06 1ksqA13 ASN 29 HB3 0.05 0.01 -0.13 -0.04 2.79 2.68 1ksqA13 ASN 29 HD21 0.01 -0.00 -0.05 -0.04 7.03 6.95 1ksqA13 ASN 29 HD22 0.02 0.02 0.00 -0.04 7.74 7.74 1ksqA13 VAL 30 H 0.30 0.50 0.33 -0.55 8.24 8.82 1ksqA13 VAL 30 HA 0.16 0.23 0.87 -0.75 4.13 4.63 1ksqA13 VAL 30 HB 0.10 -0.05 0.14 -0.04 2.12 2.26 1ksqA13 VAL 30 HG13 0.13 0.05 -0.35 -0.04 0.97 0.76 1ksqA13 VAL 30 HG23 0.16 0.03 -0.21 -0.04 0.95 0.89 1ksqA13 THR 31 H 0.05 0.14 0.16 -0.55 8.28 8.09 1ksqA13 THR 31 HA -0.05 0.38 0.88 -0.75 4.39 4.85 1ksqA13 THR 31 HB -0.20 -0.07 0.00 -0.04 4.32 4.01 1ksqA13 THR 31 HG23 0.00 0.00 -0.23 -0.04 1.22 0.95 1ksqA13 LYS 32 H -2.27 0.40 0.18 -0.55 8.42 6.18 1ksqA13 LYS 32 HA -1.40 -0.01 0.27 -0.75 4.32 2.42 1ksqA13 LYS 32 HB2 -0.45 0.02 -0.06 -0.04 1.87 1.34 1ksqA13 LYS 32 HB3 -1.62 0.06 0.08 -0.04 1.79 0.27 1ksqA13 LYS 32 HG2 -1.00 -0.01 0.07 -0.04 1.46 0.49 1ksqA13 LYS 32 HG3 -0.44 0.06 -0.05 -0.04 1.46 0.99 1ksqA13 LYS 32 HD2 -0.17 0.01 -0.00 -0.04 1.69 1.49 1ksqA13 LYS 32 HD3 -0.33 0.03 0.00 -0.04 1.68 1.34 1ksqA13 LYS 32 HE2 -0.49 0.17 0.01 -0.04 2.99 2.64 1ksqA13 LYS 32 HE3 -0.19 0.02 -0.02 -0.04 2.99 2.76 1ksqA13 GLN 33 H -0.43 0.12 -0.52 -0.55 8.47 7.10 1ksqA13 GLN 33 HA -0.16 0.03 0.29 -0.75 4.36 3.77 1ksqA13 GLN 33 HB2 -0.14 -0.06 0.02 -0.04 2.15 1.92 1ksqA13 GLN 33 HB3 -0.13 0.15 0.02 -0.04 2.02 2.03 1ksqA13 GLN 33 HG2 -0.19 -0.06 0.03 -0.04 2.40 2.13 1ksqA13 GLN 33 HG3 -0.20 -0.00 -0.03 -0.04 2.39 2.11 1ksqA13 GLN 33 HE21 -0.13 0.10 0.13 -0.04 6.97 7.04 1ksqA13 GLN 33 HE22 -0.10 0.01 0.07 -0.04 7.69 7.64 1ksqA13 GLU 34 H -0.14 0.48 -0.05 -0.55 8.60 8.35 1ksqA13 GLU 34 HA 0.00 0.10 0.51 -0.75 4.29 4.15 1ksqA13 GLU 34 HB2 0.03 -0.08 0.08 -0.04 2.09 2.08 1ksqA13 GLU 34 HB3 0.04 0.00 0.03 -0.04 1.99 2.02 1ksqA13 GLU 34 HG2 -0.05 0.01 0.17 -0.04 2.34 2.42 1ksqA13 GLU 34 HG3 0.01 0.02 0.07 -0.04 2.34 2.39 1ksqA13 CYS 35 H -0.04 0.31 -0.16 -0.55 8.50 8.07 1ksqA13 CYS 35 HA 0.16 0.04 0.28 -0.75 4.58 4.30 1ksqA13 CYS 35 HB2 0.22 0.00 0.02 -0.04 2.97 3.17 1ksqA13 CYS 35 HB3 -0.02 0.02 -0.07 -0.04 2.97 2.87 1ksqA13 CYS 36 H -0.02 0.59 -0.24 -0.55 8.50 8.28 1ksqA13 CYS 36 HA 0.09 -0.02 0.51 -0.75 4.58 4.40 1ksqA13 CYS 36 HB2 0.13 0.10 -0.06 -0.04 2.97 3.10 1ksqA13 CYS 36 HB3 0.17 -0.12 -0.09 -0.04 2.97 2.89 1ksqA13 CYS 37 H 0.08 0.41 -0.23 -0.55 8.50 8.21 1ksqA13 CYS 37 HA 0.33 0.00 0.42 -0.75 4.58 4.58 1ksqA13 CYS 37 HB2 -0.03 0.27 0.23 -0.04 2.97 3.40 1ksqA13 CYS 37 HB3 0.07 -0.01 0.22 -0.04 2.97 3.21 1ksqA13 THR 38 H 0.18 0.36 -0.84 -0.55 8.28 7.44 1ksqA13 THR 38 HA 0.17 -0.15 0.84 -0.75 4.39 4.49 1ksqA13 THR 38 HB 0.24 0.27 0.02 -0.04 4.32 4.82 1ksqA13 THR 38 HG23 0.09 -0.05 0.21 -0.04 1.22 1.44 1ksqA13 SER 39 H 0.20 0.84 -0.21 -0.55 8.46 8.75 1ksqA13 SER 39 HA -0.02 -0.03 0.41 -0.75 4.49 4.10 1ksqA13 SER 39 HB2 0.06 -0.11 -0.26 -0.04 3.95 3.59 1ksqA13 SER 39 HB3 0.07 0.04 0.48 -0.04 3.93 4.48 1ksqA13 GLY 40 H 0.06 0.01 0.25 -0.55 8.43 8.22 1ksqA13 GLY 40 HA2 0.16 0.23 0.87 -0.51 4.01 4.75 1ksqA13 GLY 40 HA3 -0.16 -0.09 0.38 -0.51 4.01 3.63 1ksqA13 ALA 41 H -0.13 -0.05 0.33 -0.55 8.40 8.01 1ksqA13 ALA 41 HA 0.02 0.15 0.49 -0.75 4.34 4.24 1ksqA13 ALA 41 HB3 0.04 0.03 -0.06 -0.04 1.41 1.38 1ksqA13 GLY 42 H -0.05 0.23 0.46 -0.55 8.43 8.52 1ksqA13 GLY 42 HA2 0.05 0.24 0.75 -0.51 4.01 4.54 1ksqA13 GLY 42 HA3 -0.01 -0.11 0.24 -0.51 4.01 3.62 1ksqA13 TRP 43 H -0.01 0.35 0.30 -0.55 7.97 8.05 1ksqA13 TRP 43 HA -0.15 0.19 0.90 -0.75 4.62 4.80 1ksqA13 TRP 43 HB2 -0.07 -0.01 -0.10 -0.04 3.23 3.01 1ksqA13 TRP 43 HB3 -0.06 0.02 0.12 -0.04 3.23 3.27 1ksqA13 TRP 43 HD1 -0.02 -0.05 -0.19 -0.04 7.22 6.92 1ksqA13 TRP 43 HE1 0.02 0.79 0.10 -0.04 10.20 11.07 1ksqA13 TRP 43 HE3 0.31 0.02 -0.06 -0.04 7.59 7.82 1ksqA13 TRP 43 HZ2 0.04 -0.05 -0.08 -0.04 7.44 7.31 1ksqA13 TRP 43 HZ3 0.39 0.02 -0.06 -0.04 7.13 7.45 1ksqA13 TRP 43 HH2 0.10 -0.10 -0.28 -0.04 7.19 6.87 1ksqA13 GLY 44 H -0.74 0.62 0.06 -0.55 8.43 7.83 1ksqA13 GLY 44 HA2 -1.26 -0.01 0.33 -0.51 4.01 2.56 1ksqA13 GLY 44 HA3 -0.98 0.37 0.53 -0.51 4.01 3.43 1ksqA13 ASP 45 H -0.41 0.40 0.16 -0.55 8.40 8.00 1ksqA13 ASP 45 HA -0.21 0.09 0.92 -0.75 4.63 4.68 1ksqA13 ASP 45 HB2 -0.11 0.01 0.07 -0.04 2.71 2.64 1ksqA13 ASP 45 HB3 -0.20 -0.00 0.06 -0.04 2.70 2.53 1ksqA13 ASN 46 H -0.02 0.13 0.12 -0.55 8.53 8.21 1ksqA13 ASN 46 HA 0.12 0.08 0.27 -0.75 4.76 4.47 1ksqA13 ASN 46 HB2 -0.02 -0.00 -0.08 -0.04 2.88 2.74 1ksqA13 ASN 46 HB3 -0.05 0.05 0.02 -0.04 2.79 2.77 1ksqA13 ASN 46 HD21 0.01 0.04 -0.00 -0.04 7.03 7.03 1ksqA13 ASN 46 HD22 -0.01 0.00 -0.01 -0.04 7.74 7.68 1ksqA13 CYS 47 H -0.04 0.13 0.07 -0.55 8.50 8.10 1ksqA13 CYS 47 HA -0.25 0.18 0.58 -0.75 4.58 4.34 1ksqA13 CYS 47 HB2 0.01 0.04 0.01 -0.04 2.97 2.99 1ksqA13 CYS 47 HB3 -0.04 -0.01 0.10 -0.04 2.97 2.98 1ksqA13 GLU 48 H -0.33 0.68 -0.98 -0.55 8.60 7.42 1ksqA13 GLU 48 HA -0.11 0.18 0.90 -0.75 4.29 4.50 1ksqA13 GLU 48 HB2 -0.17 -0.12 0.27 -0.04 2.09 2.02 1ksqA13 GLU 48 HB3 -0.05 -0.01 0.16 -0.04 1.99 2.05 1ksqA13 GLU 48 HG2 -0.10 -0.07 -0.23 -0.04 2.34 1.90 1ksqA13 GLU 48 HG3 -0.06 -0.06 -0.04 -0.04 2.34 2.13 1ksqA13 ILE 49 H -0.30 0.11 -0.38 -0.55 8.25 7.12 1ksqA13 ILE 49 HA -0.95 0.29 0.46 -0.75 4.18 3.23 1ksqA13 ILE 49 HB -0.48 -0.04 -0.25 -0.04 1.89 1.08 1ksqA13 ILE 49 HG12 -0.79 0.03 -0.44 -0.04 1.49 0.25 1ksqA13 ILE 49 HG13 -0.78 -0.04 -0.65 -0.04 1.21 -0.30 1ksqA13 ILE 49 HG23 -0.18 -0.08 -0.31 -0.04 0.93 0.32 1ksqA13 ILE 49 HD13 -1.82 -0.06 -0.49 -0.04 0.88 -1.53 1ksqA13 PHE 50 H -0.56 0.17 0.15 -0.55 8.34 7.55 1ksqA13 PHE 50 HA 0.01 0.19 0.94 -0.75 4.62 5.01 1ksqA13 PHE 50 HB2 0.11 -0.03 -0.00 -0.04 3.15 3.19 1ksqA13 PHE 50 HB3 0.05 0.07 0.06 -0.04 3.06 3.20 1ksqA13 PHE 50 HD2 0.18 0.00 -0.25 -0.04 7.28 7.17 1ksqA13 PHE 50 HE2 0.34 -0.05 -0.06 -0.04 7.38 7.57 1ksqA13 PHE 50 HZ -0.07 -0.07 0.03 -0.04 7.32 7.17 1ksqA13 PRO 51 HA 0.06 0.25 0.51 -0.51 4.44 4.75 1ksqA13 PRO 51 HB2 0.07 -0.02 0.20 -0.04 2.28 2.50 1ksqA13 PRO 51 HB3 0.05 0.10 0.11 -0.04 2.02 2.24 1ksqA13 PRO 51 HG2 0.06 0.06 0.11 -0.04 2.03 2.22 1ksqA13 PRO 51 HG3 0.05 -0.00 0.10 -0.04 2.03 2.14 1ksqA13 PRO 51 HD2 0.14 0.14 0.23 -0.04 3.68 4.15 1ksqA13 PRO 51 HD3 0.09 0.03 0.21 -0.04 3.65 3.95 1ksqA13 CYS 52 H 0.07 0.46 0.11 -0.55 8.50 8.59 1ksqA13 CYS 52 HA 0.09 -0.05 0.59 -0.75 4.58 4.46 1ksqA13 CYS 52 HB2 0.17 0.10 -0.27 -0.04 2.97 2.93 1ksqA13 CYS 52 HB3 0.15 -0.10 -0.01 -0.04 2.97 2.97 1ksqA13 PRO 53 HA 0.12 0.08 0.29 -0.51 4.44 4.42 1ksqA13 PRO 53 HB2 0.09 -0.30 0.15 -0.04 2.28 2.18 1ksqA13 PRO 53 HB3 0.40 0.05 0.05 -0.04 2.02 2.48 1ksqA13 PRO 53 HG2 -0.19 0.14 -0.02 -0.04 2.03 1.93 1ksqA13 PRO 53 HG3 0.13 0.23 0.16 -0.04 2.03 2.51 1ksqA13 PRO 53 HD2 -0.00 0.53 -0.32 -0.04 3.68 3.85 1ksqA13 PRO 53 HD3 0.04 -0.05 0.34 -0.04 3.65 3.94 1ksqA13 VAL 54 H 0.12 -0.19 0.14 -0.55 8.24 7.76 1ksqA13 VAL 54 HA 0.00 0.35 0.86 -0.75 4.13 4.59 1ksqA13 VAL 54 HB 0.07 -0.20 -0.06 -0.04 2.12 1.88 1ksqA13 VAL 54 HG13 0.02 0.05 0.07 -0.04 0.97 1.07 1ksqA13 VAL 54 HG23 0.06 0.02 -0.19 -0.04 0.95 0.80 1ksqA13 LEU 55 H -0.09 -0.25 0.05 -0.55 8.37 7.54 1ksqA13 LEU 55 HA -0.44 -0.03 0.37 -0.75 4.35 3.49 1ksqA13 LEU 55 HB2 -0.20 0.03 -0.46 -0.04 1.64 0.96 1ksqA13 LEU 55 HB3 -0.11 0.12 -0.02 -0.04 1.64 1.59 1ksqA13 LEU 55 HG -0.72 -0.05 0.00 -0.04 1.64 0.84 1ksqA13 LEU 55 HD13 -0.16 0.03 -0.06 -0.04 0.93 0.70 1ksqA13 LEU 55 HD23 -0.11 0.01 -0.02 -0.04 0.89 0.72 1ksqA13 GLY 56 H 0.13 0.14 0.08 -0.55 8.43 8.24 1ksqA13 GLY 56 HA2 0.10 0.06 0.31 -0.51 4.01 3.97 1ksqA13 GLY 56 HA3 0.04 0.09 0.34 -0.51 4.01 3.97 1ksqA13 THR 57 H 0.13 -0.24 -0.81 -0.55 8.28 6.81 1ksqA13 THR 57 HA 0.05 0.30 0.77 -0.75 4.39 4.75 1ksqA13 THR 57 HB 0.06 -0.26 -0.01 -0.04 4.32 4.07 1ksqA13 THR 57 HG23 0.03 0.05 0.04 -0.04 1.22 1.29 1ksqA13 ALA 58 H 0.04 0.17 0.04 -0.55 8.40 8.11 1ksqA13 ALA 58 HA 0.03 0.19 0.42 -0.75 4.34 4.22 1ksqA13 ALA 58 HB3 0.02 0.05 0.07 -0.04 1.41 1.51 1ksqA13 GLU 59 H 0.05 0.13 0.01 -0.55 8.60 8.24 1ksqA13 GLU 59 HA 0.03 0.18 0.26 -0.75 4.29 4.00 1ksqA13 GLU 59 HB2 0.07 0.03 0.12 -0.04 2.09 2.27 1ksqA13 GLU 59 HB3 0.10 -0.18 0.10 -0.04 1.99 1.97 1ksqA13 GLU 59 HG2 0.08 0.11 0.01 -0.04 2.34 2.50 1ksqA13 GLU 59 HG3 0.04 0.03 -0.02 -0.04 2.34 2.35 1ksqA13 PHE 60 H 0.20 -0.04 -0.07 -0.55 8.34 7.87 1ksqA13 PHE 60 HA -0.01 0.04 0.34 -0.75 4.62 4.24 1ksqA13 PHE 60 HB2 0.01 -0.46 0.19 -0.04 3.15 2.86 1ksqA13 PHE 60 HB3 0.01 -0.04 0.01 -0.04 3.06 2.99 1ksqA13 PHE 60 HD2 0.02 -0.11 -0.06 -0.04 7.28 7.09 1ksqA13 PHE 60 HE2 0.04 0.08 -0.11 -0.04 7.38 7.36 1ksqA13 PHE 60 HZ 0.08 0.19 -0.24 -0.04 7.32 7.31 1ksqA13 THR 61 H 0.18 0.02 -0.35 -0.55 8.28 7.58 1ksqA13 THR 61 HA -0.12 0.05 0.19 -0.75 4.39 3.76 1ksqA13 THR 61 HB 0.07 0.04 0.09 -0.04 4.32 4.48 1ksqA13 THR 61 HG23 0.01 0.03 -0.01 -0.04 1.22 1.20 1ksqA13 GLU 62 H -0.04 0.54 -0.41 -0.55 8.60 8.15 1ksqA13 GLU 62 HA -0.08 0.03 0.55 -0.75 4.29 4.05 1ksqA13 GLU 62 HB2 -0.04 -0.05 0.01 -0.04 2.09 1.96 1ksqA13 GLU 62 HB3 -0.05 -0.02 0.08 -0.04 1.99 1.96 1ksqA13 GLU 62 HG2 -0.02 -0.04 0.01 -0.04 2.34 2.25 1ksqA13 GLU 62 HG3 -0.01 -0.15 -0.27 -0.04 2.34 1.87 1ksqA13 MET 63 H -0.12 0.43 0.02 -0.55 8.47 8.25 1ksqA13 MET 63 HA -0.13 0.01 0.54 -0.75 4.52 4.18 1ksqA13 MET 63 HB2 -0.05 -0.08 -0.09 -0.04 2.15 1.88 1ksqA13 MET 63 HB3 -0.11 -0.16 0.15 -0.04 2.03 1.87 1ksqA13 MET 63 HG2 -0.06 -0.07 -0.08 -0.04 2.63 2.37 1ksqA13 MET 63 HG3 -0.13 0.03 -0.09 -0.04 2.56 2.33 1ksqA13 MET 63 HE3 -0.12 -0.00 -0.18 -0.04 2.10 1.76 1ksqA13 CYS 64 H -0.61 0.27 0.09 -0.55 8.50 7.70 1ksqA13 CYS 64 HA -0.29 0.21 0.94 -0.75 4.58 4.68 1ksqA13 CYS 64 HB2 -0.22 -0.02 0.12 -0.04 2.97 2.81 1ksqA13 CYS 64 HB3 -1.36 -0.08 0.17 -0.04 2.97 1.66 1ksqA13 PRO 65 HA -0.18 0.13 0.41 -0.51 4.44 4.29 1ksqA13 PRO 65 HB2 -0.12 -0.04 0.10 -0.04 2.28 2.18 1ksqA13 PRO 65 HB3 -0.13 0.16 0.09 -0.04 2.02 2.10 1ksqA13 PRO 65 HG2 -0.17 -0.05 -0.05 -0.04 2.03 1.73 1ksqA13 PRO 65 HG3 -0.13 0.05 0.02 -0.04 2.03 1.93 1ksqA13 PRO 65 HD2 -0.22 -0.01 0.20 -0.04 3.68 3.61 1ksqA13 PRO 65 HD3 -0.20 0.40 -0.29 -0.04 3.65 3.52 1ksqA13 LYS 66 H -0.28 -0.04 -0.70 -0.55 8.42 6.85 1ksqA13 LYS 66 HA -0.20 0.17 0.75 -0.75 4.32 4.28 1ksqA13 LYS 66 HB2 -0.62 -0.03 0.04 -0.04 1.87 1.22 1ksqA13 LYS 66 HB3 -1.44 -0.03 0.07 -0.04 1.79 0.34 1ksqA13 LYS 66 HG2 -2.20 0.00 -0.05 -0.04 1.46 -0.82 1ksqA13 LYS 66 HG3 -0.51 0.03 -0.01 -0.04 1.46 0.92 1ksqA13 LYS 66 HD2 -0.27 0.03 -0.06 -0.04 1.69 1.35 1ksqA13 LYS 66 HD3 -0.42 -0.02 -0.05 -0.04 1.68 1.15 1ksqA13 LYS 66 HE2 -0.30 -0.00 -0.03 -0.04 2.99 2.62 1ksqA13 LYS 66 HE3 -0.19 0.01 -0.02 -0.04 2.99 2.74 1ksqA13 GLY 67 H 0.08 0.16 0.07 -0.55 8.43 8.20 1ksqA13 GLY 67 HA2 0.34 0.04 0.29 -0.51 4.01 4.17 1ksqA13 GLY 67 HA3 0.49 0.09 0.37 -0.51 4.01 4.45 1ksqA13 LYS 68 H 0.20 0.11 0.12 -0.55 8.42 8.29 1ksqA13 LYS 68 HA 0.24 0.17 0.59 -0.75 4.32 4.57 1ksqA13 LYS 68 HB2 0.06 -0.05 0.09 -0.04 1.87 1.93 1ksqA13 LYS 68 HB3 0.03 0.03 0.04 -0.04 1.79 1.85 1ksqA13 LYS 68 HG2 0.04 0.03 -0.05 -0.04 1.46 1.44 1ksqA13 LYS 68 HG3 0.01 -0.04 -0.04 -0.04 1.46 1.35 1ksqA13 LYS 68 HD2 -0.02 0.00 0.01 -0.04 1.69 1.65 1ksqA13 LYS 68 HD3 -0.00 -0.03 0.01 -0.04 1.68 1.61 1ksqA13 LYS 68 HE2 0.00 0.07 0.04 -0.04 2.99 3.07 1ksqA13 LYS 68 HE3 -0.01 -0.01 0.02 -0.04 2.99 2.95 1ksqA13 GLY 69 H 0.14 0.12 0.18 -0.55 8.43 8.32 1ksqA13 GLY 69 HA2 0.09 -0.16 0.56 -0.51 4.01 3.98 1ksqA13 GLY 69 HA3 0.00 -0.03 0.45 -0.51 4.01 3.93 1ksqA13 PHE 70 H 0.21 -0.03 0.00 -0.55 8.34 7.96 1ksqA13 PHE 70 HA 0.03 0.30 0.81 -0.75 4.62 5.00 1ksqA13 PHE 70 HB2 0.04 0.04 -0.12 -0.04 3.15 3.06 1ksqA13 PHE 70 HB3 0.02 -0.01 -0.11 -0.04 3.06 2.91 1ksqA13 PHE 70 HD2 0.03 0.09 -0.22 -0.04 7.28 7.14 1ksqA13 PHE 70 HE2 0.02 0.00 -0.30 -0.04 7.38 7.07 1ksqA13 PHE 70 HZ 0.01 0.03 -0.12 -0.04 7.32 7.20 1ksqA13 VAL 71 H 0.14 -0.16 0.07 -0.55 8.24 7.74 1ksqA13 VAL 71 HA 0.09 0.23 0.76 -0.75 4.13 4.46 1ksqA13 VAL 71 HB 0.07 0.03 0.04 -0.04 2.12 2.21 1ksqA13 VAL 71 HG13 0.11 -0.04 0.01 -0.04 0.97 1.00 1ksqA13 VAL 71 HG23 0.07 -0.02 -0.19 -0.04 0.95 0.77 1ksqA13 PRO 72 HA 0.02 0.22 0.62 -0.51 4.44 4.79 1ksqA13 PRO 72 HB2 0.00 0.05 0.08 -0.04 2.28 2.37 1ksqA13 PRO 72 HB3 0.03 0.10 0.03 -0.04 2.02 2.14 1ksqA13 PRO 72 HG2 0.04 -0.20 0.20 -0.04 2.03 2.02 1ksqA13 PRO 72 HG3 0.07 0.13 0.08 -0.04 2.03 2.27 1ksqA13 PRO 72 HD2 0.06 0.01 0.03 -0.04 3.68 3.73 1ksqA13 PRO 72 HD3 0.09 0.05 0.23 -0.04 3.65 3.98 1ksqA13 ALA 73 H 0.00 -0.15 0.08 -0.55 8.40 7.80 1ksqA13 ALA 73 HA -0.04 0.18 0.20 -0.75 4.34 3.93 1ksqA13 ALA 73 HB3 -0.02 0.05 0.04 -0.04 1.41 1.44 1ksqA13 GLY 74 H -0.00 -0.08 0.18 -0.55 8.43 7.98 1ksqA13 GLY 74 HA2 0.01 0.08 0.41 -0.51 4.01 3.99 1ksqA13 GLY 74 HA3 -0.02 0.18 0.52 -0.51 4.01 4.17 1ksqA13 GLU 75 H -0.02 -0.14 -0.02 -0.55 8.60 7.88 1ksqA13 GLU 75 HA -0.08 0.29 0.62 -0.75 4.29 4.36 1ksqA13 GLU 75 HB2 -0.10 0.05 0.01 -0.04 2.09 2.01 1ksqA13 GLU 75 HB3 -0.05 0.01 -0.13 -0.04 1.99 1.78 1ksqA13 GLU 75 HG2 -0.03 -0.15 0.03 -0.04 2.34 2.15 1ksqA13 GLU 75 HG3 -0.12 0.06 0.05 -0.04 2.34 2.29