============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 13 rings ring int. center anis. iso. PHE 23 1.000 -3.323 -3.984 7.316 -99.200 -91.000 PHE 25 1.000 -7.289 -2.983 3.261 -99.200 -91.000 HIS 37 0.900 -5.969 1.470 5.569 -99.200 -91.000 TYR 39 0.840 4.804 3.623 1.076 -99.200 -91.000 TRP 42 1.040 -4.656 6.762 8.387 -99.200 -91.000 TRP6 42 1.020 -6.272 5.102 8.763 -99.200 -91.000 TRP 46 1.040 -7.281 15.659 -4.905 -99.200 -91.000 TRP6 46 1.020 -8.822 16.991 -3.718 -99.200 -91.000 TYR 61 0.840 -7.987 -9.749 -9.399 -99.200 -91.000 PHE 65 1.000 0.327 -2.658 -14.998 -99.200 -91.000 HIS 67 0.900 -10.355 1.528 -15.094 -99.200 -91.000 PHE 79 1.000 -18.855 -9.876 -0.125 -99.200 -91.000 HIS 86 0.900 2.340 -8.525 -7.402 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 2gowA12 SER 2 H 0.01 0.05 0.02 -0.55 8.46 7.98 2gowA12 SER 2 HA 0.00 -0.06 0.16 -0.75 4.49 3.84 2gowA12 SER 2 HB2 -0.00 -0.02 -0.00 -0.04 3.95 3.88 2gowA12 SER 2 HB3 0.00 -0.01 -0.19 -0.04 3.93 3.70 2gowA12 SER 3 H 0.00 0.27 0.04 -0.55 8.46 8.22 2gowA12 SER 3 HA 0.00 0.11 0.63 -0.75 4.49 4.47 2gowA12 SER 3 HB2 0.00 0.05 -0.06 -0.04 3.95 3.90 2gowA12 SER 3 HB3 0.00 -0.01 0.10 -0.04 3.93 3.99 2gowA12 ASN 4 H 0.01 0.12 -0.00 -0.55 8.53 8.11 2gowA12 ASN 4 HA 0.01 -0.01 0.39 -0.75 4.76 4.39 2gowA12 ASN 4 HB2 0.01 0.24 0.40 -0.04 2.88 3.49 2gowA12 ASN 4 HB3 0.01 0.00 0.03 -0.04 2.79 2.79 2gowA12 ASN 4 HD21 0.01 0.00 -0.01 -0.04 7.03 6.99 2gowA12 ASN 4 HD22 0.01 -0.01 -0.02 -0.04 7.74 7.68 2gowA12 VAL 5 H 0.02 0.15 0.09 -0.55 8.24 7.95 2gowA12 VAL 5 HA 0.01 0.18 0.69 -0.75 4.13 4.25 2gowA12 VAL 5 HB 0.03 0.10 0.17 -0.04 2.12 2.38 2gowA12 VAL 5 HG13 0.03 0.02 -0.12 -0.04 0.97 0.86 2gowA12 VAL 5 HG23 0.02 -0.02 -0.15 -0.04 0.95 0.76 2gowA12 PRO 6 HA 0.02 0.09 0.34 -0.51 4.44 4.38 2gowA12 PRO 6 HB2 -0.02 -0.09 -0.15 -0.04 2.28 1.98 2gowA12 PRO 6 HB3 -0.00 0.07 0.01 -0.04 2.02 2.06 2gowA12 PRO 6 HG2 -0.02 0.00 0.03 -0.04 2.03 2.00 2gowA12 PRO 6 HG3 -0.01 0.11 0.05 -0.04 2.03 2.14 2gowA12 PRO 6 HD2 -0.01 0.02 0.17 -0.04 3.68 3.82 2gowA12 PRO 6 HD3 -0.00 0.28 0.27 -0.04 3.65 4.16 2gowA12 ALA 7 H 0.05 0.19 0.06 -0.55 8.40 8.15 2gowA12 ALA 7 HA 0.20 0.12 0.60 -0.75 4.34 4.51 2gowA12 ALA 7 HB3 0.15 0.03 0.15 -0.04 1.41 1.69 2gowA12 ASP 8 H -0.08 0.43 0.08 -0.55 8.40 8.29 2gowA12 ASP 8 HA -0.57 0.05 0.30 -0.75 4.63 3.66 2gowA12 ASP 8 HB2 -0.07 0.18 -0.01 -0.04 2.71 2.76 2gowA12 ASP 8 HB3 -0.10 -0.03 -0.18 -0.04 2.70 2.34 2gowA12 MET 9 H -0.13 0.28 0.19 -0.55 8.47 8.26 2gowA12 MET 9 HA -0.16 0.16 0.99 -0.75 4.52 4.75 2gowA12 MET 9 HB2 -0.04 0.01 0.06 -0.04 2.15 2.14 2gowA12 MET 9 HB3 -0.04 0.08 -0.04 -0.04 2.03 1.99 2gowA12 MET 9 HG2 -0.08 -0.11 -0.20 -0.04 2.63 2.20 2gowA12 MET 9 HG3 -0.05 0.02 -0.08 -0.04 2.56 2.41 2gowA12 MET 9 HE3 -0.06 0.02 -0.34 -0.04 2.10 1.68 2gowA12 ILE 10 H -0.01 0.60 0.35 -0.55 8.25 8.64 2gowA12 ILE 10 HA 0.10 0.10 1.14 -0.75 4.18 4.77 2gowA12 ILE 10 HB 0.12 0.11 -0.10 -0.04 1.89 1.98 2gowA12 ILE 10 HG12 0.10 -0.08 -0.22 -0.04 1.49 1.24 2gowA12 ILE 10 HG13 0.06 0.03 -0.15 -0.04 1.21 1.11 2gowA12 ILE 10 HG23 0.26 0.02 -0.32 -0.04 0.93 0.84 2gowA12 ILE 10 HD13 0.11 -0.01 -0.29 -0.04 0.88 0.65 2gowA12 ASN 11 H 0.08 0.46 0.16 -0.55 8.53 8.68 2gowA12 ASN 11 HA 0.08 0.09 0.88 -0.75 4.76 5.06 2gowA12 ASN 11 HB2 0.04 -0.04 -0.14 -0.04 2.88 2.69 2gowA12 ASN 11 HB3 0.05 0.13 -0.17 -0.04 2.79 2.76 2gowA12 ASN 11 HD21 0.05 0.11 -0.18 -0.04 7.03 6.97 2gowA12 ASN 11 HD22 0.01 -0.02 -0.28 -0.04 7.74 7.42 2gowA12 LEU 12 H 0.18 0.55 0.37 -0.55 8.37 8.93 2gowA12 LEU 12 HA 0.09 0.37 1.09 -0.75 4.35 5.14 2gowA12 LEU 12 HB2 0.12 -0.04 -0.21 -0.04 1.64 1.48 2gowA12 LEU 12 HB3 0.33 0.00 0.07 -0.04 1.64 2.00 2gowA12 LEU 12 HG 0.04 -0.03 -0.42 -0.04 1.64 1.20 2gowA12 LEU 12 HD13 0.05 0.02 -0.14 -0.04 0.93 0.82 2gowA12 LEU 12 HD23 -0.15 -0.03 -0.16 -0.04 0.89 0.51 2gowA12 ARG 13 H 0.04 0.83 0.44 -0.55 8.46 9.22 2gowA12 ARG 13 HA 0.03 0.17 1.20 -0.75 4.34 4.98 2gowA12 ARG 13 HB2 -0.01 -0.01 -0.07 -0.04 1.90 1.77 2gowA12 ARG 13 HB3 -0.03 -0.08 0.14 -0.04 1.80 1.80 2gowA12 ARG 13 HG2 -0.06 -0.00 -0.30 -0.04 1.67 1.27 2gowA12 ARG 13 HG3 -0.05 0.02 -0.29 -0.04 1.67 1.31 2gowA12 ARG 13 HD2 -0.05 0.01 -0.15 -0.04 3.22 2.99 2gowA12 ARG 13 HD3 -0.04 -0.01 -0.12 -0.04 3.22 3.01 2gowA12 LEU 14 H 0.03 0.72 0.35 -0.55 8.37 8.93 2gowA12 LEU 14 HA -0.03 0.10 0.74 -0.75 4.35 4.41 2gowA12 LEU 14 HB2 0.07 0.06 0.12 -0.04 1.64 1.85 2gowA12 LEU 14 HB3 0.01 -0.02 -0.10 -0.04 1.64 1.49 2gowA12 LEU 14 HG -0.06 0.01 -0.23 -0.04 1.64 1.32 2gowA12 LEU 14 HD13 -0.11 -0.01 -0.19 -0.04 0.93 0.58 2gowA12 LEU 14 HD23 0.06 -0.05 -0.23 -0.04 0.89 0.63 2gowA12 ILE 15 H -0.09 0.67 0.41 -0.55 8.25 8.69 2gowA12 ILE 15 HA -0.04 0.24 1.27 -0.75 4.18 4.90 2gowA12 ILE 15 HB -0.35 -0.10 0.23 -0.04 1.89 1.63 2gowA12 ILE 15 HG12 -0.13 -0.02 -0.16 -0.04 1.49 1.14 2gowA12 ILE 15 HG13 -0.27 0.12 -0.05 -0.04 1.21 0.97 2gowA12 ILE 15 HG23 -0.00 0.04 -0.12 -0.04 0.93 0.80 2gowA12 ILE 15 HD13 -0.42 -0.02 -0.10 -0.04 0.88 0.30 2gowA12 LEU 16 H 0.02 0.96 0.34 -0.55 8.37 9.15 2gowA12 LEU 16 HA 0.02 0.16 0.68 -0.75 4.35 4.47 2gowA12 LEU 16 HB2 0.07 -0.06 0.15 -0.04 1.64 1.75 2gowA12 LEU 16 HB3 0.01 -0.07 0.15 -0.04 1.64 1.69 2gowA12 LEU 16 HG 0.07 0.07 -0.15 -0.04 1.64 1.58 2gowA12 LEU 16 HD13 0.22 0.01 -0.10 -0.04 0.93 1.02 2gowA12 LEU 16 HD23 0.02 0.01 -0.08 -0.04 0.89 0.79 2gowA12 VAL 17 H 0.01 0.34 0.37 -0.55 8.24 8.41 2gowA12 VAL 17 HA 0.05 0.09 0.44 -0.75 4.13 3.96 2gowA12 VAL 17 HB 0.02 0.08 0.36 -0.04 2.12 2.54 2gowA12 VAL 17 HG13 -0.04 0.01 0.11 -0.04 0.97 1.01 2gowA12 VAL 17 HG23 0.02 0.01 0.06 -0.04 0.95 0.99 2gowA12 SER 18 H 0.02 0.05 -0.27 -0.55 8.46 7.70 2gowA12 SER 18 HA 0.03 0.14 0.49 -0.75 4.49 4.40 2gowA12 SER 18 HB2 0.10 -0.04 0.02 -0.04 3.95 3.99 2gowA12 SER 18 HB3 0.08 0.06 0.12 -0.04 3.93 4.14 2gowA12 GLY 19 H 0.05 0.45 -0.59 -0.55 8.43 7.79 2gowA12 GLY 19 HA2 0.05 0.06 0.24 -0.51 4.01 3.85 2gowA12 GLY 19 HA3 0.03 0.08 0.51 -0.51 4.01 4.12 2gowA12 LYS 20 H 0.05 -0.06 -0.20 -0.55 8.42 7.66 2gowA12 LYS 20 HA 0.03 0.18 0.74 -0.75 4.32 4.51 2gowA12 LYS 20 HB2 0.10 -0.10 0.02 -0.04 1.87 1.84 2gowA12 LYS 20 HB3 0.06 0.10 0.01 -0.04 1.79 1.91 2gowA12 LYS 20 HG2 0.09 -0.11 -0.18 -0.04 1.46 1.21 2gowA12 LYS 20 HG3 0.11 0.06 -0.03 -0.04 1.46 1.55 2gowA12 LYS 20 HD2 0.03 0.01 -0.02 -0.04 1.69 1.67 2gowA12 LYS 20 HD3 0.04 0.06 -0.33 -0.04 1.68 1.41 2gowA12 LYS 20 HE2 0.03 -0.01 -0.04 -0.04 2.99 2.94 2gowA12 LYS 20 HE3 0.06 0.05 -0.05 -0.04 2.99 3.00 2gowA12 THR 21 H 0.00 0.25 0.22 -0.55 8.28 8.20 2gowA12 THR 21 HA -0.01 0.31 1.18 -0.75 4.39 5.11 2gowA12 THR 21 HB -0.03 -0.02 0.07 -0.04 4.32 4.30 2gowA12 THR 21 HG23 -0.05 -0.00 -0.18 -0.04 1.22 0.95 2gowA12 LYS 22 H -0.02 0.76 0.33 -0.55 8.42 8.93 2gowA12 LYS 22 HA -0.13 0.11 0.70 -0.75 4.32 4.24 2gowA12 LYS 22 HB2 0.00 0.07 -0.25 -0.04 1.87 1.65 2gowA12 LYS 22 HB3 0.05 -0.06 0.01 -0.04 1.79 1.75 2gowA12 LYS 22 HG2 0.10 0.10 0.01 -0.04 1.46 1.62 2gowA12 LYS 22 HG3 -0.72 -0.02 -0.08 -0.04 1.46 0.60 2gowA12 LYS 22 HD2 -0.21 -0.06 0.19 -0.04 1.69 1.57 2gowA12 LYS 22 HD3 -0.06 0.05 0.08 -0.04 1.68 1.71 2gowA12 LYS 22 HE2 0.08 0.03 0.02 -0.04 2.99 3.08 2gowA12 LYS 22 HE3 -0.48 0.01 0.04 -0.04 2.99 2.53 2gowA12 GLU 23 H -0.33 0.23 0.18 -0.55 8.60 8.13 2gowA12 GLU 23 HA -0.03 0.21 1.25 -0.75 4.29 4.97 2gowA12 GLU 23 HB2 -0.08 -0.05 -0.09 -0.04 2.09 1.83 2gowA12 GLU 23 HB3 -0.13 0.00 0.06 -0.04 1.99 1.88 2gowA12 GLU 23 HG2 -0.01 0.06 -0.25 -0.04 2.34 2.10 2gowA12 GLU 23 HG3 0.00 -0.03 -0.33 -0.04 2.34 1.94 2gowA12 PHE 24 H 0.19 0.66 0.37 -0.55 8.34 9.00 2gowA12 PHE 24 HA -0.10 0.11 0.67 -0.75 4.62 4.55 2gowA12 PHE 24 HB2 -0.63 -0.03 -0.09 -0.04 3.15 2.36 2gowA12 PHE 24 HB3 -0.54 0.05 0.07 -0.04 3.06 2.60 2gowA12 PHE 24 HD2 0.12 -0.04 -0.06 -0.04 7.28 7.26 2gowA12 PHE 24 HE2 0.05 0.01 -0.03 -0.04 7.38 7.36 2gowA12 PHE 24 HZ -0.01 0.03 -0.02 -0.04 7.32 7.29 2gowA12 LEU 25 H -0.02 0.15 0.14 -0.55 8.37 8.09 2gowA12 LEU 25 HA 0.01 0.16 0.94 -0.75 4.35 4.71 2gowA12 LEU 25 HB2 -0.08 -0.02 0.13 -0.04 1.64 1.63 2gowA12 LEU 25 HB3 -0.04 0.02 -0.04 -0.04 1.64 1.53 2gowA12 LEU 25 HG -0.01 -0.01 0.01 -0.04 1.64 1.59 2gowA12 LEU 25 HD13 -0.02 0.00 -0.03 -0.04 0.93 0.85 2gowA12 LEU 25 HD23 0.01 0.00 -0.16 -0.04 0.89 0.70 2gowA12 PHE 26 H 0.12 0.71 0.38 -0.55 8.34 9.00 2gowA12 PHE 26 HA -0.06 0.19 0.89 -0.75 4.62 4.89 2gowA12 PHE 26 HB2 -0.01 0.03 -0.01 -0.04 3.15 3.11 2gowA12 PHE 26 HB3 -0.06 -0.07 0.09 -0.04 3.06 2.97 2gowA12 PHE 26 HD2 -0.09 0.03 -0.05 -0.04 7.28 7.12 2gowA12 PHE 26 HE2 -0.44 0.02 -0.07 -0.04 7.38 6.84 2gowA12 PHE 26 HZ 0.04 0.05 -0.14 -0.04 7.32 7.22 2gowA12 SER 27 H 0.13 0.14 0.20 -0.55 8.46 8.38 2gowA12 SER 27 HA -0.04 0.29 1.11 -0.75 4.49 5.10 2gowA12 SER 27 HB2 -0.05 0.08 0.18 -0.04 3.95 4.12 2gowA12 SER 27 HB3 -0.03 0.10 0.09 -0.04 3.93 4.05 2gowA12 PRO 28 HA 0.05 0.04 0.39 -0.51 4.44 4.41 2gowA12 PRO 28 HB2 0.14 -0.00 0.05 -0.04 2.28 2.43 2gowA12 PRO 28 HB3 0.19 0.11 0.03 -0.04 2.02 2.31 2gowA12 PRO 28 HG2 -0.06 0.02 0.07 -0.04 2.03 2.01 2gowA12 PRO 28 HG3 -0.34 0.12 0.02 -0.04 2.03 1.79 2gowA12 PRO 28 HD2 -0.18 0.21 0.38 -0.04 3.68 4.06 2gowA12 PRO 28 HD3 -0.16 0.10 0.20 -0.04 3.65 3.74 2gowA12 ASN 29 H -0.01 0.03 -0.58 -0.55 8.53 7.43 2gowA12 ASN 29 HA 0.01 0.12 0.56 -0.75 4.76 4.69 2gowA12 ASN 29 HB2 -0.00 0.02 0.05 -0.04 2.88 2.90 2gowA12 ASN 29 HB3 -0.01 -0.02 0.02 -0.04 2.79 2.74 2gowA12 ASN 29 HD21 0.00 -0.04 -0.18 -0.04 7.03 6.77 2gowA12 ASN 29 HD22 0.00 0.05 -0.00 -0.04 7.74 7.74 2gowA12 ASP 30 H 0.01 0.31 -0.20 -0.55 8.40 7.97 2gowA12 ASP 30 HA -0.01 0.11 0.50 -0.75 4.63 4.48 2gowA12 ASP 30 HB2 -0.02 0.09 0.05 -0.04 2.71 2.79 2gowA12 ASP 30 HB3 -0.07 0.01 0.02 -0.04 2.70 2.62 2gowA12 SER 31 H -0.04 0.14 0.15 -0.55 8.46 8.17 2gowA12 SER 31 HA -0.04 0.25 0.69 -0.75 4.49 4.64 2gowA12 SER 31 HB2 -0.02 -0.13 0.12 -0.04 3.95 3.88 2gowA12 SER 31 HB3 -0.01 -0.02 -0.18 -0.04 3.93 3.67 2gowA12 ALA 32 H -0.05 0.53 0.03 -0.55 8.40 8.36 2gowA12 ALA 32 HA -0.14 0.07 0.20 -0.75 4.34 3.71 2gowA12 ALA 32 HB3 -0.03 0.03 -0.03 -0.04 1.41 1.33 2gowA12 SER 33 H -0.02 0.06 -0.41 -0.55 8.46 7.55 2gowA12 SER 33 HA -0.02 0.12 0.36 -0.75 4.49 4.20 2gowA12 SER 33 HB2 0.00 0.07 -0.00 -0.04 3.95 3.98 2gowA12 SER 33 HB3 0.01 0.03 -0.21 -0.04 3.93 3.71 2gowA12 ASP 34 H -0.04 0.09 -0.17 -0.55 8.40 7.74 2gowA12 ASP 34 HA -0.01 0.23 0.62 -0.75 4.63 4.71 2gowA12 ASP 34 HB2 -0.04 0.06 0.21 -0.04 2.71 2.89 2gowA12 ASP 34 HB3 0.00 0.05 0.07 -0.04 2.70 2.78 2gowA12 ILE 35 H -0.13 0.40 -0.19 -0.55 8.25 7.79 2gowA12 ILE 35 HA -0.23 0.03 0.32 -0.75 4.18 3.55 2gowA12 ILE 35 HB -0.32 0.14 0.03 -0.04 1.89 1.70 2gowA12 ILE 35 HG12 -0.63 -0.02 -0.06 -0.04 1.49 0.74 2gowA12 ILE 35 HG13 -0.27 0.22 -0.16 -0.04 1.21 0.96 2gowA12 ILE 35 HG23 -1.11 0.00 -0.17 -0.04 0.93 -0.39 2gowA12 ILE 35 HD13 -0.57 -0.02 -0.23 -0.04 0.88 0.03 2gowA12 ALA 36 H -0.08 0.53 -0.23 -0.55 8.40 8.07 2gowA12 ALA 36 HA -0.00 -0.02 0.32 -0.75 4.34 3.88 2gowA12 ALA 36 HB3 -0.02 0.05 0.02 -0.04 1.41 1.41 2gowA12 LYS 37 H 0.00 0.36 -0.35 -0.55 8.42 7.88 2gowA12 LYS 37 HA 0.10 0.05 0.48 -0.75 4.32 4.19 2gowA12 LYS 37 HB2 0.03 0.13 0.22 -0.04 1.87 2.21 2gowA12 LYS 37 HB3 0.05 0.02 -0.07 -0.04 1.79 1.75 2gowA12 LYS 37 HG2 -0.00 -0.10 -0.05 -0.04 1.46 1.28 2gowA12 LYS 37 HG3 0.02 0.18 0.13 -0.04 1.46 1.74 2gowA12 LYS 37 HD2 0.06 -0.04 -0.16 -0.04 1.69 1.50 2gowA12 LYS 37 HD3 -0.01 -0.05 -0.40 -0.04 1.68 1.18 2gowA12 LYS 37 HE2 0.06 -0.08 -0.37 -0.04 2.99 2.56 2gowA12 LYS 37 HE3 0.10 0.01 -0.21 -0.04 2.99 2.85 2gowA12 HIS 38 H 0.06 0.36 -0.07 -0.55 8.41 8.22 2gowA12 HIS 38 HA -0.32 0.08 0.38 -0.75 4.63 4.02 2gowA12 HIS 38 HB2 -0.10 -0.01 0.10 -0.04 3.26 3.22 2gowA12 HIS 38 HB3 -0.06 0.07 0.19 -0.04 3.20 3.36 2gowA12 HIS 38 HD2 -0.14 0.04 -0.33 -0.04 6.97 6.49 2gowA12 HIS 38 HE1 -0.06 -0.02 -0.02 -0.04 7.75 7.61 2gowA12 VAL 39 H 0.15 0.73 -0.12 -0.55 8.24 8.45 2gowA12 VAL 39 HA 0.36 0.06 0.46 -0.75 4.13 4.26 2gowA12 VAL 39 HB 0.25 -0.03 -0.04 -0.04 2.12 2.26 2gowA12 VAL 39 HG13 0.50 0.00 -0.09 -0.04 0.97 1.34 2gowA12 VAL 39 HG23 0.10 0.06 -0.06 -0.04 0.95 1.01 2gowA12 TYR 40 H 0.17 0.36 -0.33 -0.55 8.29 7.94 2gowA12 TYR 40 HA 0.01 -0.03 0.46 -0.75 4.56 4.25 2gowA12 TYR 40 HB2 0.01 0.01 0.10 -0.04 3.06 3.14 2gowA12 TYR 40 HB3 -0.01 0.10 0.04 -0.04 2.98 3.07 2gowA12 TYR 40 HD2 0.00 0.01 -0.08 -0.04 7.15 7.04 2gowA12 TYR 40 HE2 0.01 -0.03 -0.03 -0.04 6.85 6.77 2gowA12 ASP 41 H -0.03 0.19 -0.66 -0.55 8.40 7.35 2gowA12 ASP 41 HA -0.25 0.01 0.31 -0.75 4.63 3.95 2gowA12 ASP 41 HB2 -0.12 -0.01 -0.10 -0.04 2.71 2.44 2gowA12 ASP 41 HB3 -0.19 0.21 0.37 -0.04 2.70 3.05 2gowA12 ASN 42 H -0.31 0.26 0.03 -0.55 8.53 7.97 2gowA12 ASN 42 HA -0.01 -0.06 0.24 -0.75 4.76 4.17 2gowA12 ASN 42 HB2 0.04 0.24 0.27 -0.04 2.88 3.39 2gowA12 ASN 42 HB3 0.07 -0.02 -0.17 -0.04 2.79 2.62 2gowA12 ASN 42 HD21 0.09 -0.01 -0.00 -0.04 7.03 7.06 2gowA12 ASN 42 HD22 0.08 0.02 0.04 -0.04 7.74 7.84 2gowA12 TRP 43 H 0.30 0.13 0.06 -0.55 7.97 7.91 2gowA12 TRP 43 HA -0.01 0.16 0.58 -0.75 4.62 4.60 2gowA12 TRP 43 HB2 -0.02 -0.01 0.10 -0.04 3.23 3.26 2gowA12 TRP 43 HB3 -0.01 0.03 -0.06 -0.04 3.23 3.15 2gowA12 TRP 43 HD1 -0.05 -0.01 0.03 -0.04 7.22 7.15 2gowA12 TRP 43 HE1 -0.08 0.02 -0.03 -0.04 10.20 10.06 2gowA12 TRP 43 HE3 0.04 0.02 -0.02 -0.04 7.59 7.58 2gowA12 TRP 43 HZ2 -0.12 0.00 -0.02 -0.04 7.44 7.26 2gowA12 TRP 43 HZ3 0.12 -0.03 -0.02 -0.04 7.13 7.17 2gowA12 TRP 43 HH2 -0.06 -0.01 -0.02 -0.04 7.19 7.07 2gowA12 PRO 44 HA 0.05 0.01 0.23 -0.51 4.44 4.22 2gowA12 PRO 44 HB2 0.05 -0.12 0.19 -0.04 2.28 2.36 2gowA12 PRO 44 HB3 0.01 0.23 -0.01 -0.04 2.02 2.21 2gowA12 PRO 44 HG2 0.05 -0.02 0.21 -0.04 2.03 2.23 2gowA12 PRO 44 HG3 0.04 0.14 0.16 -0.04 2.03 2.33 2gowA12 PRO 44 HD2 0.17 -0.02 0.18 -0.04 3.68 3.98 2gowA12 PRO 44 HD3 0.03 0.46 0.18 -0.04 3.65 4.28 2gowA12 MET 45 H 0.04 0.47 0.16 -0.55 8.47 8.59 2gowA12 MET 45 HA -0.08 -0.06 0.43 -0.75 4.52 4.06 2gowA12 MET 45 HB2 0.04 0.07 -0.19 -0.04 2.15 2.02 2gowA12 MET 45 HB3 0.04 0.08 0.02 -0.04 2.03 2.12 2gowA12 MET 45 HG2 -0.03 -0.01 -0.20 -0.04 2.63 2.36 2gowA12 MET 45 HG3 -0.05 -0.04 0.02 -0.04 2.56 2.44 2gowA12 MET 45 HE3 -0.06 0.00 -0.05 -0.04 2.10 1.96 2gowA12 ASP 46 H -0.24 0.06 -0.01 -0.55 8.40 7.66 2gowA12 ASP 46 HA -0.22 -0.04 0.38 -0.75 4.63 3.99 2gowA12 ASP 46 HB2 0.04 0.01 -0.02 -0.04 2.71 2.70 2gowA12 ASP 46 HB3 0.05 0.32 0.32 -0.04 2.70 3.34 2gowA12 TRP 47 H 0.39 0.13 0.08 -0.55 7.97 8.02 2gowA12 TRP 47 HA 0.02 0.28 0.33 -0.75 4.62 4.50 2gowA12 TRP 47 HB2 0.02 -0.02 0.05 -0.04 3.23 3.23 2gowA12 TRP 47 HB3 0.01 0.05 -0.04 -0.04 3.23 3.22 2gowA12 TRP 47 HD1 0.01 0.19 -0.03 -0.04 7.22 7.36 2gowA12 TRP 47 HE1 0.01 0.01 0.05 -0.04 10.20 10.23 2gowA12 TRP 47 HE3 0.02 -0.05 0.07 -0.04 7.59 7.59 2gowA12 TRP 47 HZ2 0.01 0.08 -0.07 -0.04 7.44 7.43 2gowA12 TRP 47 HZ3 0.01 0.03 -0.00 -0.04 7.13 7.13 2gowA12 TRP 47 HH2 0.01 0.04 -0.04 -0.04 7.19 7.16 2gowA12 GLU 48 H 0.28 0.05 -0.16 -0.55 8.60 8.22 2gowA12 GLU 48 HA 0.12 0.04 0.36 -0.75 4.29 4.05 2gowA12 GLU 48 HB2 0.10 0.19 0.29 -0.04 2.09 2.64 2gowA12 GLU 48 HB3 0.08 -0.02 0.08 -0.04 1.99 2.09 2gowA12 GLU 48 HG2 0.08 -0.04 0.03 -0.04 2.34 2.37 2gowA12 GLU 48 HG3 0.09 0.08 -0.18 -0.04 2.34 2.30 2gowA12 GLU 49 H 0.15 0.81 -0.20 -0.55 8.60 8.81 2gowA12 GLU 49 HA 0.10 0.02 0.28 -0.75 4.29 3.94 2gowA12 GLU 49 HB2 0.04 0.17 -0.17 -0.04 2.09 2.09 2gowA12 GLU 49 HB3 0.04 0.41 0.10 -0.04 1.99 2.49 2gowA12 GLU 49 HG2 0.13 0.00 -0.06 -0.04 2.34 2.37 2gowA12 GLU 49 HG3 0.18 -0.21 -0.48 -0.04 2.34 1.78 2gowA12 GLU 50 H 0.06 0.18 -0.96 -0.55 8.60 7.33 2gowA12 GLU 50 HA 0.04 0.03 0.33 -0.75 4.29 3.93 2gowA12 GLU 50 HB2 0.03 0.07 0.15 -0.04 2.09 2.30 2gowA12 GLU 50 HB3 0.03 -0.03 0.03 -0.04 1.99 1.98 2gowA12 GLU 50 HG2 0.05 -0.15 -0.36 -0.04 2.34 1.84 2gowA12 GLU 50 HG3 0.03 0.35 -0.14 -0.04 2.34 2.55 2gowA12 GLN 51 H 0.02 0.73 -0.07 -0.55 8.47 8.60 2gowA12 GLN 51 HA 0.01 0.05 0.38 -0.75 4.36 4.05 2gowA12 GLN 51 HB2 0.01 0.20 -0.09 -0.04 2.15 2.23 2gowA12 GLN 51 HB3 0.01 -0.08 -0.08 -0.04 2.02 1.84 2gowA12 GLN 51 HG2 0.00 -0.03 -0.15 -0.04 2.40 2.18 2gowA12 GLN 51 HG3 0.00 0.00 0.08 -0.04 2.39 2.44 2gowA12 GLN 51 HE21 0.00 -0.02 -0.04 -0.04 6.97 6.87 2gowA12 GLN 51 HE22 0.00 -0.02 -0.02 -0.04 7.69 7.61 2gowA12 VAL 52 H 0.01 0.12 0.22 -0.55 8.24 8.03 2gowA12 VAL 52 HA -0.00 0.18 0.75 -0.75 4.13 4.30 2gowA12 VAL 52 HB 0.00 -0.07 0.07 -0.04 2.12 2.07 2gowA12 VAL 52 HG13 0.00 0.00 -0.03 -0.04 0.97 0.90 2gowA12 VAL 52 HG23 0.01 -0.00 -0.05 -0.04 0.95 0.87 2gowA12 SER 53 H -0.00 0.18 0.03 -0.55 8.46 8.11 2gowA12 SER 53 HA 0.01 0.17 0.86 -0.75 4.49 4.78 2gowA12 SER 53 HB2 -0.04 0.09 -0.19 -0.04 3.95 3.77 2gowA12 SER 53 HB3 -0.03 -0.02 0.16 -0.04 3.93 4.00 2gowA12 SER 54 H 0.04 0.30 -0.04 -0.55 8.46 8.20 2gowA12 SER 54 HA 0.02 0.15 0.47 -0.75 4.49 4.38 2gowA12 SER 54 HB2 0.00 -0.01 0.02 -0.04 3.95 3.93 2gowA12 SER 54 HB3 0.00 -0.08 0.05 -0.04 3.93 3.86 2gowA12 PRO 55 HA 0.07 0.17 0.55 -0.51 4.44 4.72 2gowA12 PRO 55 HB2 0.05 -0.03 0.01 -0.04 2.28 2.27 2gowA12 PRO 55 HB3 0.11 0.26 0.07 -0.04 2.02 2.42 2gowA12 PRO 55 HG2 0.04 -0.00 0.05 -0.04 2.03 2.07 2gowA12 PRO 55 HG3 0.07 0.08 0.04 -0.04 2.03 2.18 2gowA12 PRO 55 HD2 0.03 0.11 0.22 -0.04 3.68 4.00 2gowA12 PRO 55 HD3 0.06 0.20 0.11 -0.04 3.65 3.99 2gowA12 ASN 56 H 0.01 0.10 -0.33 -0.55 8.53 7.76 2gowA12 ASN 56 HA -0.02 0.11 0.37 -0.75 4.76 4.46 2gowA12 ASN 56 HB2 -0.02 0.02 0.00 -0.04 2.88 2.83 2gowA12 ASN 56 HB3 -0.05 0.05 0.11 -0.04 2.79 2.85 2gowA12 ASN 56 HD21 -0.02 0.05 0.03 -0.04 7.03 7.04 2gowA12 ASN 56 HD22 -0.02 -0.00 0.03 -0.04 7.74 7.71 2gowA12 ILE 57 H 0.01 0.21 -0.69 -0.55 8.25 7.23 2gowA12 ILE 57 HA -0.02 0.10 0.55 -0.75 4.18 4.06 2gowA12 ILE 57 HB -0.00 -0.04 0.22 -0.04 1.89 2.02 2gowA12 ILE 57 HG12 0.02 0.01 0.04 -0.04 1.49 1.53 2gowA12 ILE 57 HG13 0.02 0.10 0.11 -0.04 1.21 1.39 2gowA12 ILE 57 HG23 -0.00 -0.01 -0.01 -0.04 0.93 0.86 2gowA12 ILE 57 HD13 0.01 0.04 -0.18 -0.04 0.88 0.71 2gowA12 LEU 58 H 0.01 0.29 -0.12 -0.55 8.37 8.00 2gowA12 LEU 58 HA 0.00 0.10 0.93 -0.75 4.35 4.63 2gowA12 LEU 58 HB2 0.01 0.13 0.26 -0.04 1.64 1.99 2gowA12 LEU 58 HB3 0.01 -0.06 0.07 -0.04 1.64 1.61 2gowA12 LEU 58 HG 0.01 -0.08 0.01 -0.04 1.64 1.55 2gowA12 LEU 58 HD13 0.01 0.01 -0.11 -0.04 0.93 0.80 2gowA12 LEU 58 HD23 -0.01 0.06 0.01 -0.04 0.89 0.91 2gowA12 ARG 59 H 0.03 0.73 0.42 -0.55 8.46 9.10 2gowA12 ARG 59 HA 0.05 0.14 0.99 -0.75 4.34 4.78 2gowA12 ARG 59 HB2 0.00 0.09 -0.32 -0.04 1.90 1.64 2gowA12 ARG 59 HB3 0.13 -0.04 0.00 -0.04 1.80 1.85 2gowA12 ARG 59 HG2 -0.06 -0.02 -0.11 -0.04 1.67 1.44 2gowA12 ARG 59 HG3 0.30 -0.00 -0.13 -0.04 1.67 1.80 2gowA12 ARG 59 HD2 0.04 0.03 -0.25 -0.04 3.22 3.00 2gowA12 ARG 59 HD3 -0.05 0.10 -0.12 -0.04 3.22 3.12 2gowA12 LEU 60 H 0.12 0.45 0.28 -0.55 8.37 8.66 2gowA12 LEU 60 HA 0.08 0.23 1.19 -0.75 4.35 5.10 2gowA12 LEU 60 HB2 0.05 0.08 -0.03 -0.04 1.64 1.70 2gowA12 LEU 60 HB3 0.04 -0.06 -0.18 -0.04 1.64 1.40 2gowA12 LEU 60 HG 0.09 0.45 0.28 -0.04 1.64 2.42 2gowA12 LEU 60 HD13 0.06 -0.03 -0.04 -0.04 0.93 0.88 2gowA12 LEU 60 HD23 0.03 -0.11 -0.09 -0.04 0.89 0.67 2gowA12 ILE 61 H 0.07 0.84 0.41 -0.55 8.25 9.03 2gowA12 ILE 61 HA -0.05 0.22 1.02 -0.75 4.18 4.62 2gowA12 ILE 61 HB 0.03 0.02 0.20 -0.04 1.89 2.11 2gowA12 ILE 61 HG12 -0.80 0.01 -0.27 -0.04 1.49 0.38 2gowA12 ILE 61 HG13 0.03 -0.04 -0.30 -0.04 1.21 0.85 2gowA12 ILE 61 HG23 -0.25 -0.01 -0.36 -0.04 0.93 0.27 2gowA12 ILE 61 HD13 -0.17 -0.00 -0.20 -0.04 0.88 0.47 2gowA12 TYR 62 H 0.11 0.57 0.25 -0.55 8.29 8.67 2gowA12 TYR 62 HA 0.00 0.14 1.10 -0.75 4.56 5.05 2gowA12 TYR 62 HB2 0.01 -0.09 0.04 -0.04 3.06 2.98 2gowA12 TYR 62 HB3 0.00 0.01 0.20 -0.04 2.98 3.15 2gowA12 TYR 62 HD2 0.00 -0.05 0.03 -0.04 7.15 7.09 2gowA12 TYR 62 HE2 0.00 -0.01 -0.01 -0.04 6.85 6.80 2gowA12 GLN 63 H -0.08 0.22 0.14 -0.55 8.47 8.20 2gowA12 GLN 63 HA 0.00 -0.08 0.17 -0.75 4.36 3.69 2gowA12 GLN 63 HB2 -0.01 0.05 0.12 -0.04 2.15 2.26 2gowA12 GLN 63 HB3 -0.15 0.04 0.18 -0.04 2.02 2.05 2gowA12 GLN 63 HG2 -0.05 0.04 -0.15 -0.04 2.40 2.21 2gowA12 GLN 63 HG3 0.08 -0.03 -0.03 -0.04 2.39 2.37 2gowA12 GLN 63 HE21 -0.02 0.00 -0.04 -0.04 6.97 6.87 2gowA12 GLN 63 HE22 -0.01 -0.00 -0.02 -0.04 7.69 7.62 2gowA12 GLY 64 H -0.12 0.05 -0.21 -0.55 8.43 7.61 2gowA12 GLY 64 HA2 -0.08 -0.01 0.38 -0.51 4.01 3.79 2gowA12 GLY 64 HA3 -0.06 0.20 0.76 -0.51 4.01 4.40 2gowA12 ARG 65 H -0.04 0.51 0.08 -0.55 8.46 8.46 2gowA12 ARG 65 HA -0.13 0.20 0.90 -0.75 4.34 4.55 2gowA12 ARG 65 HB2 0.10 -0.01 0.08 -0.04 1.90 2.03 2gowA12 ARG 65 HB3 0.03 0.03 -0.10 -0.04 1.80 1.72 2gowA12 ARG 65 HG2 0.05 0.03 -0.02 -0.04 1.67 1.69 2gowA12 ARG 65 HG3 0.08 -0.06 -0.34 -0.04 1.67 1.31 2gowA12 ARG 65 HD2 0.06 -0.01 -0.04 -0.04 3.22 3.19 2gowA12 ARG 65 HD3 0.08 0.00 -0.06 -0.04 3.22 3.20 2gowA12 PHE 66 H 0.27 0.20 0.13 -0.55 8.34 8.38 2gowA12 PHE 66 HA 0.05 0.22 0.97 -0.75 4.62 5.11 2gowA12 PHE 66 HB2 0.01 0.01 0.10 -0.04 3.15 3.24 2gowA12 PHE 66 HB3 0.02 0.02 -0.03 -0.04 3.06 3.03 2gowA12 PHE 66 HD2 0.01 -0.01 -0.08 -0.04 7.28 7.16 2gowA12 PHE 66 HE2 -0.01 0.01 -0.07 -0.04 7.38 7.27 2gowA12 PHE 66 HZ -0.02 0.02 -0.07 -0.04 7.32 7.21 2gowA12 LEU 67 H 0.15 0.34 0.30 -0.55 8.37 8.61 2gowA12 LEU 67 HA 0.14 0.16 0.59 -0.75 4.35 4.48 2gowA12 LEU 67 HB2 0.06 -0.07 0.13 -0.04 1.64 1.73 2gowA12 LEU 67 HB3 0.05 0.01 0.02 -0.04 1.64 1.67 2gowA12 LEU 67 HG 0.14 -0.02 -0.00 -0.04 1.64 1.72 2gowA12 LEU 67 HD13 -0.08 0.02 -0.00 -0.04 0.93 0.83 2gowA12 LEU 67 HD23 0.09 0.02 -0.05 -0.04 0.89 0.91 2gowA12 HIS 68 H 0.15 0.24 0.23 -0.55 8.41 8.48 2gowA12 HIS 68 HA 0.04 0.21 0.49 -0.75 4.63 4.61 2gowA12 HIS 68 HB2 0.01 0.05 -0.33 -0.04 3.26 2.95 2gowA12 HIS 68 HB3 0.01 -0.34 0.05 -0.04 3.20 2.88 2gowA12 HIS 68 HD2 0.01 -0.15 -0.04 -0.04 6.97 6.75 2gowA12 HIS 68 HE1 0.01 0.04 0.04 -0.04 7.75 7.80 2gowA12 GLY 69 H -0.11 0.19 0.17 -0.55 8.43 8.13 2gowA12 GLY 69 HA2 0.02 0.29 0.83 -0.51 4.01 4.65 2gowA12 GLY 69 HA3 -0.02 0.08 0.43 -0.51 4.01 3.99 2gowA12 ASN 70 H 0.12 -0.06 -0.24 -0.55 8.53 7.81 2gowA12 ASN 70 HA 0.02 -0.02 0.50 -0.75 4.76 4.51 2gowA12 ASN 70 HB2 0.04 0.18 -0.46 -0.04 2.88 2.60 2gowA12 ASN 70 HB3 0.07 -0.04 -0.02 -0.04 2.79 2.76 2gowA12 ASN 70 HD21 0.00 -0.01 0.13 -0.04 7.03 7.11 2gowA12 ASN 70 HD22 -0.01 -0.08 0.09 -0.04 7.74 7.70 2gowA12 VAL 71 H 0.07 0.02 -0.02 -0.55 8.24 7.76 2gowA12 VAL 71 HA -0.01 0.14 0.44 -0.75 4.13 3.94 2gowA12 VAL 71 HB -0.03 -0.03 -0.00 -0.04 2.12 2.01 2gowA12 VAL 71 HG13 0.01 0.01 -0.10 -0.04 0.97 0.84 2gowA12 VAL 71 HG23 -0.09 0.08 -0.05 -0.04 0.95 0.85 2gowA12 THR 72 H -0.04 0.12 0.12 -0.55 8.28 7.93 2gowA12 THR 72 HA -0.03 0.24 0.59 -0.75 4.39 4.44 2gowA12 THR 72 HB -0.01 0.32 0.13 -0.04 4.32 4.72 2gowA12 THR 72 HG23 -0.01 0.01 -0.18 -0.04 1.22 1.00 2gowA12 LEU 73 H -0.02 0.45 0.17 -0.55 8.37 8.42 2gowA12 LEU 73 HA -0.07 0.09 0.33 -0.75 4.35 3.94 2gowA12 LEU 73 HB2 0.03 -0.04 0.03 -0.04 1.64 1.62 2gowA12 LEU 73 HB3 0.02 0.05 -0.06 -0.04 1.64 1.61 2gowA12 LEU 73 HG 0.02 0.04 -0.15 -0.04 1.64 1.50 2gowA12 LEU 73 HD13 -0.04 -0.01 -0.14 -0.04 0.93 0.70 2gowA12 LEU 73 HD23 -0.05 0.09 -0.09 -0.04 0.89 0.80 2gowA12 GLY 74 H 0.02 0.52 0.02 -0.55 8.43 8.44 2gowA12 GLY 74 HA2 0.07 0.09 0.48 -0.51 4.01 4.15 2gowA12 GLY 74 HA3 0.06 0.09 0.30 -0.51 4.01 3.95 2gowA12 ALA 75 H -0.04 0.15 -0.48 -0.55 8.40 7.49 2gowA12 ALA 75 HA -0.04 0.12 0.43 -0.75 4.34 4.09 2gowA12 ALA 75 HB3 -0.06 0.02 0.05 -0.04 1.41 1.38 2gowA12 LEU 76 H -0.12 0.19 -0.57 -0.55 8.37 7.33 2gowA12 LEU 76 HA -0.32 0.07 0.51 -0.75 4.35 3.86 2gowA12 LEU 76 HB2 -0.31 0.16 -0.04 -0.04 1.64 1.40 2gowA12 LEU 76 HB3 -1.17 -0.02 0.04 -0.04 1.64 0.45 2gowA12 LEU 76 HG -0.17 0.29 -0.12 -0.04 1.64 1.59 2gowA12 LEU 76 HD13 -0.18 -0.03 -0.14 -0.04 0.93 0.54 2gowA12 LEU 76 HD23 -0.26 -0.02 -0.16 -0.04 0.89 0.41 2gowA12 LYS 77 H -0.08 0.13 -0.66 -0.55 8.42 7.26 2gowA12 LYS 77 HA -0.03 0.05 0.28 -0.75 4.32 3.87 2gowA12 LYS 77 HB2 0.03 0.19 0.26 -0.04 1.87 2.31 2gowA12 LYS 77 HB3 0.01 -0.06 0.09 -0.04 1.79 1.79 2gowA12 LYS 77 HG2 0.00 -0.04 -0.05 -0.04 1.46 1.33 2gowA12 LYS 77 HG3 -0.02 -0.01 -0.05 -0.04 1.46 1.34 2gowA12 LYS 77 HD2 -0.06 -0.05 -0.68 -0.04 1.69 0.85 2gowA12 LYS 77 HD3 -0.02 0.05 -0.30 -0.04 1.68 1.36 2gowA12 LYS 77 HE2 -0.01 -0.06 -0.04 -0.04 2.99 2.83 2gowA12 LYS 77 HE3 -0.03 -0.05 -0.04 -0.04 2.99 2.83 2gowA12 LEU 78 H 0.01 0.16 0.03 -0.55 8.37 8.03 2gowA12 LEU 78 HA 0.07 0.29 0.89 -0.75 4.35 4.85 2gowA12 LEU 78 HB2 0.09 -0.10 -0.09 -0.04 1.64 1.51 2gowA12 LEU 78 HB3 0.12 0.05 -0.16 -0.04 1.64 1.61 2gowA12 LEU 78 HG 0.14 0.08 -0.08 -0.04 1.64 1.73 2gowA12 LEU 78 HD13 0.03 0.06 -0.44 -0.04 0.93 0.53 2gowA12 LEU 78 HD23 0.10 -0.03 -0.16 -0.04 0.89 0.76 2gowA12 PRO 79 HA -0.17 0.04 0.59 -0.51 4.44 4.39 2gowA12 PRO 79 HB2 0.01 0.03 -0.07 -0.04 2.28 2.21 2gowA12 PRO 79 HB3 -0.06 0.02 0.06 -0.04 2.02 2.01 2gowA12 PRO 79 HG2 0.01 0.04 0.02 -0.04 2.03 2.06 2gowA12 PRO 79 HG3 -0.02 0.04 -0.02 -0.04 2.03 1.99 2gowA12 PRO 79 HD2 0.05 0.08 0.14 -0.04 3.68 3.91 2gowA12 PRO 79 HD3 0.03 0.33 -0.02 -0.04 3.65 3.95 2gowA12 PHE 80 H -0.22 0.10 0.12 -0.55 8.34 7.78 2gowA12 PHE 80 HA 0.02 0.08 0.32 -0.75 4.62 4.29 2gowA12 PHE 80 HB2 0.01 -0.02 0.08 -0.04 3.15 3.18 2gowA12 PHE 80 HB3 0.01 -0.04 0.11 -0.04 3.06 3.10 2gowA12 PHE 80 HD2 0.01 0.03 -0.27 -0.04 7.28 7.01 2gowA12 PHE 80 HE2 0.01 -0.00 -0.04 -0.04 7.38 7.30 2gowA12 PHE 80 HZ 0.00 -0.02 -0.02 -0.04 7.32 7.25 2gowA12 GLY 81 H 0.15 0.48 0.36 -0.55 8.43 8.86 2gowA12 GLY 81 HA2 0.07 -0.04 0.23 -0.51 4.01 3.76 2gowA12 GLY 81 HA3 0.08 0.15 0.52 -0.51 4.01 4.24 2gowA12 LYS 82 H 0.10 0.30 -0.31 -0.55 8.42 7.95 2gowA12 LYS 82 HA 0.04 0.16 0.89 -0.75 4.32 4.66 2gowA12 LYS 82 HB2 0.06 0.13 -0.02 -0.04 1.87 2.00 2gowA12 LYS 82 HB3 0.04 0.01 0.01 -0.04 1.79 1.81 2gowA12 LYS 82 HG2 0.03 -0.00 -0.13 -0.04 1.46 1.31 2gowA12 LYS 82 HG3 0.04 0.06 -0.29 -0.04 1.46 1.23 2gowA12 LYS 82 HD2 0.02 0.01 -0.04 -0.04 1.69 1.65 2gowA12 LYS 82 HD3 0.02 0.00 -0.02 -0.04 1.68 1.64 2gowA12 LYS 82 HE2 0.01 -0.01 -0.04 -0.04 2.99 2.91 2gowA12 LYS 82 HE3 0.01 -0.01 -0.06 -0.04 2.99 2.89 2gowA12 THR 83 H 0.03 0.14 0.16 -0.55 8.28 8.06 2gowA12 THR 83 HA 0.04 0.19 0.72 -0.75 4.39 4.59 2gowA12 THR 83 HB 0.01 -0.02 0.15 -0.04 4.32 4.42 2gowA12 THR 83 HG23 0.01 -0.01 -0.20 -0.04 1.22 0.98 2gowA12 THR 84 H 0.06 0.93 0.43 -0.55 8.28 9.15 2gowA12 THR 84 HA 0.03 0.17 1.00 -0.75 4.39 4.83 2gowA12 THR 84 HB 0.11 -0.04 0.05 -0.04 4.32 4.39 2gowA12 THR 84 HG23 0.18 0.02 -0.05 -0.04 1.22 1.34 2gowA12 VAL 85 H -0.02 0.20 0.20 -0.55 8.24 8.07 2gowA12 VAL 85 HA -0.02 0.19 1.08 -0.75 4.13 4.62 2gowA12 VAL 85 HB -0.05 -0.01 -0.02 -0.04 2.12 2.00 2gowA12 VAL 85 HG13 -0.06 -0.01 0.05 -0.04 0.97 0.91 2gowA12 VAL 85 HG23 -0.14 0.01 -0.07 -0.04 0.95 0.70 2gowA12 MET 86 H -0.07 0.78 0.44 -0.55 8.47 9.08 2gowA12 MET 86 HA 0.00 0.06 0.97 -0.75 4.52 4.80 2gowA12 MET 86 HB2 0.02 -0.04 -0.00 -0.04 2.15 2.08 2gowA12 MET 86 HB3 0.07 0.11 0.10 -0.04 2.03 2.28 2gowA12 MET 86 HG2 0.31 0.04 0.04 -0.04 2.63 2.97 2gowA12 MET 86 HG3 0.13 -0.04 -0.49 -0.04 2.56 2.11 2gowA12 MET 86 HE3 0.09 -0.01 -0.18 -0.04 2.10 1.96 2gowA12 HIS 87 H 0.10 0.57 0.38 -0.55 8.41 8.91 2gowA12 HIS 87 HA -0.01 0.32 1.19 -0.75 4.63 5.38 2gowA12 HIS 87 HB2 -0.07 -0.09 0.08 -0.04 3.26 3.14 2gowA12 HIS 87 HB3 -0.03 0.07 0.02 -0.04 3.20 3.21 2gowA12 HIS 87 HD2 -0.07 -0.09 -0.07 -0.04 6.97 6.69 2gowA12 HIS 87 HE1 -0.03 0.02 -0.07 -0.04 7.75 7.64 2gowA12 LEU 88 H 0.07 0.87 0.39 -0.55 8.37 9.14 2gowA12 LEU 88 HA 0.06 0.14 1.14 -0.75 4.35 4.94 2gowA12 LEU 88 HB2 0.01 -0.03 0.04 -0.04 1.64 1.62 2gowA12 LEU 88 HB3 0.01 0.03 -0.02 -0.04 1.64 1.62 2gowA12 LEU 88 HG -0.02 0.01 -0.11 -0.04 1.64 1.48 2gowA12 LEU 88 HD13 0.01 0.02 -0.15 -0.04 0.93 0.77 2gowA12 LEU 88 HD23 -0.01 -0.06 -0.38 -0.04 0.89 0.40 2gowA12 VAL 89 H 0.08 0.69 0.34 -0.55 8.24 8.79 2gowA12 VAL 89 HA 0.03 0.07 1.06 -0.75 4.13 4.53 2gowA12 VAL 89 HB 0.07 0.02 0.02 -0.04 2.12 2.19 2gowA12 VAL 89 HG13 0.11 -0.01 -0.20 -0.04 0.97 0.83 2gowA12 VAL 89 HG23 0.22 0.01 -0.07 -0.04 0.95 1.08 2gowA12 ALA 90 H -0.02 0.19 0.19 -0.55 8.40 8.21 2gowA12 ALA 90 HA -0.01 0.40 1.11 -0.75 4.34 5.09 2gowA12 ALA 90 HB3 -0.06 -0.00 -0.04 -0.04 1.41 1.27 2gowA12 ARG 91 H -0.01 0.75 0.22 -0.55 8.46 8.87 2gowA12 ARG 91 HA -0.01 0.10 0.83 -0.75 4.34 4.50 2gowA12 ARG 91 HB2 -0.02 0.03 0.11 -0.04 1.90 1.98 2gowA12 ARG 91 HB3 -0.01 -0.02 0.23 -0.04 1.80 1.96 2gowA12 ARG 91 HG2 -0.01 -0.00 -0.30 -0.04 1.67 1.32 2gowA12 ARG 91 HG3 -0.01 0.01 -0.01 -0.04 1.67 1.62 2gowA12 ARG 91 HD2 -0.02 0.02 -0.01 -0.04 3.22 3.17 2gowA12 ARG 91 HD3 -0.02 -0.03 -0.02 -0.04 3.22 3.12 2gowA12 GLU 92 H -0.01 0.24 0.15 -0.55 8.60 8.43 2gowA12 GLU 92 HA -0.00 0.05 0.28 -0.75 4.29 3.87 2gowA12 GLU 92 HB2 0.01 0.15 -0.20 -0.04 2.09 2.01 2gowA12 GLU 92 HB3 0.01 0.02 0.06 -0.04 1.99 2.04 2gowA12 GLU 92 HG2 0.00 0.04 0.00 -0.04 2.34 2.34 2gowA12 GLU 92 HG3 -0.00 -0.11 -0.20 -0.04 2.34 1.99 2gowA12 THR 93 H -0.02 -0.01 -1.51 -0.55 8.28 6.19 2gowA12 THR 93 HA -0.05 -0.04 0.10 -0.75 4.39 3.65 2gowA12 THR 93 HB -0.03 0.12 -0.10 -0.04 4.32 4.27 2gowA12 THR 93 HG23 -0.19 0.00 -0.15 -0.04 1.22 0.84 2gowA12 LEU 94 H 0.01 0.04 -0.09 -0.55 8.37 7.78 2gowA12 LEU 94 HA 0.05 0.22 0.78 -0.75 4.35 4.64 2gowA12 LEU 94 HB2 0.05 -0.08 -0.04 -0.04 1.64 1.53 2gowA12 LEU 94 HB3 0.08 0.09 -0.05 -0.04 1.64 1.72 2gowA12 LEU 94 HG 0.07 -0.10 -0.18 -0.04 1.64 1.39 2gowA12 LEU 94 HD13 0.03 0.03 -0.33 -0.04 0.93 0.62 2gowA12 LEU 94 HD23 0.08 0.03 -0.02 -0.04 0.89 0.95 2gowA12 PRO 95 HA 0.04 0.09 0.35 -0.51 4.44 4.41 2gowA12 PRO 95 HB2 0.04 -0.10 -0.01 -0.04 2.28 2.17 2gowA12 PRO 95 HB3 0.06 0.05 -0.04 -0.04 2.02 2.06 2gowA12 PRO 95 HG2 0.06 0.14 0.11 -0.04 2.03 2.29 2gowA12 PRO 95 HG3 0.07 0.01 0.01 -0.04 2.03 2.08 2gowA12 PRO 95 HD2 0.08 0.19 0.33 -0.04 3.68 4.24 2gowA12 PRO 95 HD3 0.06 0.19 0.17 -0.04 3.65 4.03 2gowA12 GLU 96 H 0.00 0.39 -0.02 -0.55 8.60 8.42 2gowA12 GLU 96 HA -0.06 0.24 0.84 -0.75 4.29 4.55 2gowA12 GLU 96 HB2 -0.11 -0.02 -0.46 -0.04 2.09 1.46 2gowA12 GLU 96 HB3 -0.26 0.03 -0.50 -0.04 1.99 1.22 2gowA12 GLU 96 HG2 -0.44 -0.29 -0.28 -0.04 2.34 1.30 2gowA12 GLU 96 HG3 -0.18 0.11 -0.10 -0.04 2.34 2.13 2gowA12 PRO 97 HA 0.06 0.14 0.40 -0.51 4.44 4.53 2gowA12 PRO 97 HB2 0.03 -0.01 0.03 -0.04 2.28 2.29 2gowA12 PRO 97 HB3 0.02 0.21 0.16 -0.04 2.02 2.36 2gowA12 PRO 97 HG2 -0.03 -0.24 0.15 -0.04 2.03 1.87 2gowA12 PRO 97 HG3 -0.01 0.08 0.10 -0.04 2.03 2.16 2gowA12 PRO 97 HD2 -0.06 0.04 0.24 -0.04 3.68 3.85 2gowA12 PRO 97 HD3 -0.02 0.36 0.10 -0.04 3.65 4.05 2gowA12 ASN 98 H -0.10 -0.08 0.00 -0.55 8.53 7.81 2gowA12 ASN 98 HA 0.18 0.17 0.32 -0.75 4.76 4.67 2gowA12 ASN 98 HB2 0.23 0.19 -0.22 -0.04 2.88 3.04 2gowA12 ASN 98 HB3 0.12 -0.08 -0.07 -0.04 2.79 2.72 2gowA12 ASN 98 HD21 0.15 -0.04 0.02 -0.04 7.03 7.11 2gowA12 ASN 98 HD22 0.21 0.04 0.03 -0.04 7.74 7.97 2gowA12 SER 99 H -0.31 -0.00 -0.01 -0.55 8.46 7.60 2gowA12 SER 99 HA -0.22 0.04 0.24 -0.75 4.49 3.80 2gowA12 SER 99 HB2 -0.14 0.26 0.07 -0.04 3.95 4.09 2gowA12 SER 99 HB3 -0.19 0.04 0.14 -0.04 3.93 3.88 2gowA12 GLN 100 H -0.04 -0.16 -0.45 -0.55 8.47 7.26 2gowA12 GLN 100 HA 0.00 0.26 0.41 -0.75 4.36 4.28 2gowA12 GLN 100 HB2 0.02 0.04 -0.09 -0.04 2.15 2.08 2gowA12 GLN 100 HB3 0.04 0.13 -0.09 -0.04 2.02 2.06 2gowA12 GLN 100 HG2 0.02 -0.14 -0.07 -0.04 2.40 2.18 2gowA12 GLN 100 HG3 0.02 -0.17 0.07 -0.04 2.39 2.27 2gowA12 GLN 100 HE21 0.03 0.12 -0.18 -0.04 6.97 6.90 2gowA12 GLN 100 HE22 0.05 0.20 -0.43 -0.04 7.69 7.47 2gowA12 GLY 101 H -0.01 -0.04 0.05 -0.55 8.43 7.88 2gowA12 GLY 101 HA2 -0.01 -0.04 0.33 -0.51 4.01 3.78 2gowA12 GLY 101 HA3 -0.01 0.14 0.55 -0.51 4.01 4.19 2gowA12 GLN 102 H 0.01 -0.02 -0.16 -0.55 8.47 7.75 2gowA12 GLN 102 HA 0.00 0.21 0.75 -0.75 4.36 4.57 2gowA12 GLN 102 HB2 0.02 -0.01 -0.20 -0.04 2.15 1.92 2gowA12 GLN 102 HB3 0.01 -0.01 -0.08 -0.04 2.02 1.90 2gowA12 GLN 102 HG2 0.01 0.03 -0.13 -0.04 2.40 2.27 2gowA12 GLN 102 HG3 0.01 0.20 -0.52 -0.04 2.39 2.04 2gowA12 GLN 102 HE21 0.01 0.02 -0.04 -0.04 6.97 6.92 2gowA12 GLN 102 HE22 0.02 -0.02 -0.03 -0.04 7.69 7.62 2gowA12 ARG 103 H 0.00 0.16 0.00 -0.55 8.46 8.08 2gowA12 ARG 103 HA 0.03 0.06 0.37 -0.75 4.34 4.05 2gowA12 ARG 103 HB2 -0.04 -0.03 0.07 -0.04 1.90 1.85 2gowA12 ARG 103 HB3 -0.04 0.02 0.18 -0.04 1.80 1.93 2gowA12 ARG 103 HG2 -0.18 0.07 -0.12 -0.04 1.67 1.39 2gowA12 ARG 103 HG3 -0.15 -0.13 -0.06 -0.04 1.67 1.29 2gowA12 ARG 103 HD2 -0.33 0.02 0.01 -0.04 3.22 2.88 2gowA12 ARG 103 HD3 -0.13 -0.05 0.03 -0.04 3.22 3.04 2gowA12 ASN 104 H 0.08 0.27 0.10 -0.55 8.53 8.44 2gowA12 ASN 104 HA 0.09 -0.02 0.21 -0.75 4.76 4.28 2gowA12 ASN 104 HB2 0.34 -0.09 -0.18 -0.04 2.88 2.92 2gowA12 ASN 104 HB3 0.16 0.44 -0.18 -0.04 2.79 3.18 2gowA12 ASN 104 HD21 0.16 0.20 -0.02 -0.04 7.03 7.34 2gowA12 ASN 104 HD22 0.05 -0.01 0.02 -0.04 7.74 7.76 2gowA12 ARG 105 H 0.05 0.10 0.08 -0.55 8.46 8.14 2gowA12 ARG 105 HA 0.04 0.05 0.39 -0.75 4.34 4.07 2gowA12 ARG 105 HB2 0.03 -0.01 0.13 -0.04 1.90 2.01 2gowA12 ARG 105 HB3 0.03 -0.04 0.10 -0.04 1.80 1.86 2gowA12 ARG 105 HG2 0.03 0.02 -0.16 -0.04 1.67 1.51 2gowA12 ARG 105 HG3 0.03 0.01 0.05 -0.04 1.67 1.73 2gowA12 ARG 105 HD2 0.02 -0.00 0.04 -0.04 3.22 3.24 2gowA12 ARG 105 HD3 0.02 -0.04 0.04 -0.04 3.22 3.20 2gowA12 GLU 106 H 0.05 0.20 -0.18 -0.55 8.60 8.12 2gowA12 GLU 106 HA 0.03 0.19 0.59 -0.75 4.29 4.34 2gowA12 GLU 106 HB2 0.03 0.05 -0.31 -0.04 2.09 1.81 2gowA12 GLU 106 HB3 0.03 -0.12 -0.52 -0.04 1.99 1.34 2gowA12 GLU 106 HG2 0.02 0.12 0.06 -0.04 2.34 2.49 2gowA12 GLU 106 HG3 0.02 0.13 0.00 -0.04 2.34 2.45 2gowA12 LYS 107 H 0.02 0.12 0.07 -0.55 8.42 8.07 2gowA12 LYS 107 HA 0.00 0.27 0.40 -0.75 4.32 4.23 2gowA12 LYS 107 HB2 0.00 -0.08 0.12 -0.04 1.87 1.88 2gowA12 LYS 107 HB3 -0.01 0.04 0.04 -0.04 1.79 1.82 2gowA12 LYS 107 HG2 -0.00 -0.01 0.06 -0.04 1.46 1.46 2gowA12 LYS 107 HG3 0.01 -0.01 0.07 -0.04 1.46 1.48 2gowA12 LYS 107 HD2 0.00 -0.01 0.04 -0.04 1.69 1.68 2gowA12 LYS 107 HD3 -0.01 0.01 0.03 -0.04 1.68 1.68 2gowA12 LYS 107 HE2 0.00 0.02 0.02 -0.04 2.99 2.99 2gowA12 LYS 107 HE3 -0.00 -0.04 0.03 -0.04 2.99 2.94 2gowA12 THR 108 H 0.01 -0.14 -0.07 -0.55 8.28 7.53 2gowA12 THR 108 HA 0.01 0.29 0.86 -0.75 4.39 4.80 2gowA12 THR 108 HB 0.01 0.03 0.03 -0.04 4.32 4.34 2gowA12 THR 108 HG23 -0.01 0.01 -0.12 -0.04 1.22 1.06 2gowA12 GLY 109 H 0.02 -0.10 -0.04 -0.55 8.43 7.76 2gowA12 GLY 109 HA2 0.02 0.23 0.46 -0.51 4.01 4.21 2gowA12 GLY 109 HA3 0.01 0.02 0.32 -0.51 4.01 3.85 2gowA12 GLU 110 H 0.03 0.49 -0.40 -0.55 8.60 8.18 2gowA12 GLU 110 HA 0.03 -0.02 0.57 -0.75 4.29 4.11 2gowA12 GLU 110 HB2 0.02 0.01 -0.03 -0.04 2.09 2.05 2gowA12 GLU 110 HB3 0.05 0.02 -0.02 -0.04 1.99 2.00 2gowA12 GLU 110 HG2 0.04 0.14 0.06 -0.04 2.34 2.54 2gowA12 GLU 110 HG3 0.02 -0.01 0.07 -0.04 2.34 2.38 2gowA12 SER 111 H 0.01 0.10 0.18 -0.55 8.46 8.21 2gowA12 SER 111 HA 0.01 0.07 0.22 -0.75 4.49 4.04 2gowA12 SER 111 HB2 0.01 0.09 0.05 -0.04 3.95 4.06 2gowA12 SER 111 HB3 0.01 -0.03 0.14 -0.04 3.93 4.00 2gowA12 ASN 112 H 0.01 0.24 0.12 -0.55 8.53 8.35 2gowA12 ASN 112 HA 0.00 0.14 0.89 -0.75 4.76 5.03 2gowA12 ASN 112 HB2 0.00 0.03 0.08 -0.04 2.88 2.94 2gowA12 ASN 112 HB3 0.00 -0.01 0.23 -0.04 2.79 2.96 2gowA12 ASN 112 HD21 -0.00 -0.02 0.03 -0.04 7.03 7.00 2gowA12 ASN 112 HD22 -0.00 -0.01 -0.00 -0.04 7.74 7.69 2gowA12 CYS 113 H 0.00 0.17 -0.10 -0.55 8.50 8.02 2gowA12 CYS 113 HA 0.00 0.14 0.48 -0.75 4.58 4.44 2gowA12 CYS 113 HB2 0.00 0.00 0.05 -0.04 2.97 2.98 2gowA12 CYS 113 HB3 0.00 -0.01 -0.04 -0.04 2.97 2.88 2gowA12 CYS 114 H 0.00 0.12 0.10 -0.55 8.50 8.17 2gowA12 CYS 114 HA -0.00 0.11 0.59 -0.75 4.58 4.52 2gowA12 CYS 114 HB2 -0.00 0.02 0.11 -0.04 2.97 3.06 2gowA12 CYS 114 HB3 -0.00 -0.02 0.19 -0.04 2.97 3.10 2gowA12 VAL 115 H -0.00 0.25 0.17 -0.55 8.24 8.11 2gowA12 VAL 115 HA -0.00 0.15 0.91 -0.75 4.13 4.43 2gowA12 VAL 115 HB -0.00 0.02 -0.01 -0.04 2.12 2.08 2gowA12 VAL 115 HG13 -0.00 0.01 0.12 -0.04 0.97 1.05 2gowA12 VAL 115 HG23 -0.01 -0.01 -0.13 -0.04 0.95 0.77 2gowA12 ILE 116 H -0.00 0.34 0.16 -0.55 8.25 8.20 2gowA12 ILE 116 HA -0.00 0.17 0.80 -0.75 4.18 4.39 2gowA12 ILE 116 HB -0.00 0.02 -0.17 -0.04 1.89 1.71 2gowA12 ILE 116 HG12 -0.00 -0.00 -0.04 -0.04 1.49 1.41 2gowA12 ILE 116 HG13 -0.00 0.01 -0.14 -0.04 1.21 1.04 2gowA12 ILE 116 HG23 -0.00 0.02 -0.03 -0.04 0.93 0.88 2gowA12 ILE 116 HD13 -0.00 -0.02 0.06 -0.04 0.88 0.88 2gowA12 LEU 117 H -0.00 0.20 0.02 -0.55 8.37 8.04 2gowA12 LEU 117 HA -0.00 0.24 0.63 -0.75 4.35 4.46 2gowA12 LEU 117 HB2 -0.00 0.01 -0.00 -0.04 1.64 1.61 2gowA12 LEU 117 HB3 -0.00 0.01 0.08 -0.04 1.64 1.69 2gowA12 LEU 117 HG -0.01 0.02 0.02 -0.04 1.64 1.63 2gowA12 LEU 117 HD13 -0.01 0.00 0.00 -0.04 0.93 0.89 2gowA12 LEU 117 HD23 -0.00 0.01 0.03 -0.04 0.89 0.88